*HEADER SIGNALING PROTEIN 04-MAY-09 SMS20082 *TITLE APELIN17 BOUND TO SDS MICELLES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: APELIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 61-77; *COMPND 5 SYNONYM: APELIN-17, APJ ENDOGENOUS LIGAND; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING F-MOC/BOC CHEMISTRY *KEYWDS APELIN17, MICELLE BOUND, SIGNALING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 80 *AUTHOR D.N.LANGELAAN, J.K.RAINEY ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_35C_SDS_0.5mM/Apelin17_SDS_.5mM_peakvolumes.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.006 assign (resid 1 and name HB*) (resid 1 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.213 assign (resid 1 and name HB*) (resid 1 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.323 assign (resid 1 and name HD*) (resid 1 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (30 viol avg 0.438) assign (resid 1 and name HA) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.711 assign (resid 1 and name HA) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.912 assign (resid 1 and name HG*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.918 assign (resid 1 and name HB*) (resid 1 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 2.999 assign (resid 1 and name HE*) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.017 assign (resid 1 and name HA) (resid 1 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.064 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.019 assign (resid 2 and name HD*) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.216 assign (resid 2 and name HB*) (resid 2 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.294 assign (resid 2 and name HA) (resid 2 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (59 viol avg 0.593) assign (resid 2 and name HD*) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.500 assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (32 viol avg 0.411) assign (resid 2 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (66 viol avg 0.493) assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.883 assign (resid 2 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 2 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.982 assign (resid 2 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.019 assign (resid 2 and name HA) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.342 assign (resid 2 and name HB*) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.561 assign (resid 2 and name HD*) (resid 2 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (23 viol avg 0.249) assign (resid 2 and name HB*) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 2 and name HN) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (23 viol avg 0.249) ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.302 assign (resid 3 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.429 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.439 assign (resid 3 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.454 assign (resid 3 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.457 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.464 assign (resid 3 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.503 assign (resid 3 and name HG*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.584 assign (resid 3 and name HG*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.609 assign (resid 3 and name HB*) (resid 3 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.398) assign (resid 3 and name HE) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.036 assign (resid 3 and name HE) (resid 3 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.398) assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (43 viol avg 0.135) assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.273 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.448 assign (resid 3 and name HG*) (resid 3 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.592 assign (resid 3 and name HG*) (resid 3 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.643 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.813 assign (resid 3 and name HB*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 2.867 assign (resid 3 and name HD*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.035 assign (resid 3 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 3 and name HN) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.314 assign (resid 3 and name HA) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.172 ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HB*) (resid 4 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.494 assign (resid 4 and name HD*) (resid 4 and name HE) 2.300 0.500 0.500 ! lengthened - calc dist 1.497 assign (resid 4 and name HA) (resid 4 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (33 viol avg 0.528) assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HG*) (resid 4 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (38 viol avg 0.146) assign (resid 4 and name HB*) (resid 4 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.031 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HE) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.188 assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HB*) (resid 4 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.282 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (23 viol avg 0.344) assign (resid 4 and name HD*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (50 viol avg 0.496) assign (resid 4 and name HN) (resid 4 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.643 assign (resid 4 and name HA) (resid 4 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 2.836 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.859 assign (resid 4 and name HN) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 4 and name HE) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.235 assign (resid 4 and name HD*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.923 assign (resid 4 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.006 assign (resid 4 and name HN) (resid 4 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.175 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (44 viol avg 0.127) assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.459 ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 5 and name HB*) (resid 5 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.534 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.561 assign (resid 5 and name HN) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.599 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.699 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.783 assign (resid 5 and name HN) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.858 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.913 assign (resid 5 and name HA) (resid 5 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (90 viol avg 0.469) assign (resid 5 and name HN) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 5 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (44 viol avg 0.127) assign (resid 5 and name HG*) (resid 5 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.296 assign (resid 5 and name HB*) (resid 5 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.432 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.070 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.470 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 5 and name HE2*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.078 assign (resid 5 and name HA) (resid 5 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.261 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HD*) (resid 6 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.592 assign (resid 6 and name HG*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.313 assign (resid 6 and name HH**) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.329 assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.618 assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.701 assign (resid 6 and name HD*) (resid 6 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.703 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (30 viol avg 0.141) assign (resid 6 and name HE) (resid 6 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.916 assign (resid 6 and name HG*) (resid 6 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 1.916 assign (resid 6 and name HD*) (resid 6 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.054 assign (resid 6 and name HA) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (78 viol avg 0.729) assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 6 and name HE) (resid 6 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.171 assign (resid 6 and name HB*) (resid 6 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (21 viol avg 0.343) assign (resid 6 and name HB*) (resid 6 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (21 viol avg 0.343) assign (resid 6 and name HE) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.817 assign (resid 6 and name HE) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.056 assign (resid 6 and name HA) (resid 6 and name HE) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (25 viol avg 0.331) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 7 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.462 ! assign (resid 7 and name HB*) (resid 7 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.527 assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.770 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.370 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.459 assign (resid 7 and name HA) (resid 7 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.483 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign (resid 8 and name HA) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.305 assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.316 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (20 viol avg 0.125) assign (resid 8 and name HB*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.404 assign (resid 8 and name HB*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.486 assign (resid 8 and name HG*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.564 assign (resid 8 and name HG*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.621 assign (resid 8 and name HE) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.636 assign (resid 8 and name HG*) (resid 8 and name HE) 2.300 0.500 0.500 ! lengthened - calc dist 1.732 assign (resid 8 and name HG*) (resid 8 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 1.934 assign (resid 8 and name HB*) (resid 8 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.049 assign (resid 8 and name HE) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.111 assign (resid 8 and name HE) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.159 assign (resid 8 and name HD*) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.372 assign (resid 8 and name HE) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.450 assign (resid 8 and name HA) (resid 8 and name HE) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (54 viol avg 0.241) ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HA) (resid 9 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.592 assign (resid 9 and name HA) (resid 9 and name HG) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (100 viol avg 0.549) assign (resid 9 and name HD**) (resid 9 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.408 assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! lengthened - calc dist 1.558 assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (90 viol avg 0.137) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! lengthened - calc dist 1.639 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (86 viol avg 0.184) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! lengthened - calc dist 1.788 assign (resid 9 and name HN) (resid 9 and name HG) 2.300 0.500 0.500 ! lengthened - calc dist 1.793 assign (resid 9 and name HG) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.867 assign (resid 9 and name HG) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.967 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HG) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.188 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HD**) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (22 viol avg 0.153) assign (resid 9 and name HD**) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.817 assign (resid 9 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.985 assign (resid 9 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.061 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.666 assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.714 assign (resid 10 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (69 viol avg 0.116) assign (resid 10 and name HN) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.096 assign (resid 10 and name HN) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.143 assign (resid 10 and name HB*) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.355 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.002 assign (resid 11 and name HA) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.168) assign (resid 11 and name HN) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.457 assign (resid 11 and name HB*) (resid 11 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.654 assign (resid 11 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (99 viol avg 0.142) assign (resid 11 and name HN) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.725 !assign (resid 11 and name HA) (resid 11 and name HE1) 3.900 2.100 2.100 ! Removed after round4, bad peak shape! assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.756 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.849 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.048 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.078 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.081 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.385 assign (resid 11 and name HD2) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.795 assign (resid 11 and name HD2) (resid 11 and name HE1) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (78 viol avg 0.204) assign (resid 11 and name HN) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.151 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.249 assign (resid 11 and name HN) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (25 viol avg 0.171) assign (resid 11 and name HE1) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.951 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 6.000 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HD*) (resid 12 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.503 assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.514 assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.568 assign (resid 12 and name HA) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (50 viol avg 0.335) assign (resid 12 and name HN) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (47 viol avg 0.177) assign (resid 12 and name HG*) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.656 assign (resid 12 and name HG*) (resid 12 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 12 and name HA) (resid 12 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (35 viol avg 0.364) assign (resid 12 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (77 viol avg 0.125) assign (resid 12 and name HG*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (77 viol avg 0.125) assign (resid 12 and name HA) (resid 12 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (23 viol avg 0.202) ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.086 assign (resid 13 and name HN) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.132 ! =========== Intraresidue contacts to residue 14 ============ ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.607 assign (resid 14 and name HG*) (resid 14 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.614 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.643 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.676 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.714 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.765 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.082 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.369 assign (resid 14 and name HA) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.470 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.609 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.624 assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.921 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (22 viol avg 0.311) assign (resid 15 and name HA) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.206 assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (20 viol avg 0.128) assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.513 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.600 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.634 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.713 assign (resid 15 and name HN) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.725 assign (resid 15 and name HE*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (25 viol avg 0.253) assign (resid 15 and name HG*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.774 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.997 assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.214 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 15 and name HA) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.457 assign (resid 15 and name HG*) (resid 15 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.406 ! =========== Intraresidue contacts to residue 16 ============ ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 16 and name HA) (resid 16 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.522) assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.810 ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.014 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.023 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.063 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.272 assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.329 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.411 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.570 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.985 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.019 assign (resid 16 and name HB*) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.189 ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HN) (resid 17 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.612 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.849 assign (resid 17 and name HA) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.963 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.998 assign (resid 17 and name HA) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.343 assign (resid 17 and name HA) (resid 17 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.592) assign (resid 17 and name HN) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.585 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.671 assign (resid 17 and name HA) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.787 assign (resid 17 and name HA) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.834 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.155 assign (resid 17 and name HB*) (resid 17 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.666 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ assign (resid 2 and name HA) (resid 1 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (38 viol avg 0.265) assign (resid 1 and name HA) (resid 2 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.464 assign (resid 2 and name HN) (resid 1 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.649 assign (resid 1 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.834 assign (resid 1 and name HD*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.851 assign (resid 2 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.883 assign (resid 1 and name HG*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.238 assign (resid 1 and name HB*) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (21 viol avg 0.170) assign (resid 1 and name HB*) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (21 viol avg 0.170) assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (64 viol avg 0.500) assign (resid 1 and name HE*) (resid 2 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.240 assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.269 assign (resid 2 and name HA) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.756 assign (resid 1 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.025 ! =========== i+1 contacts to residue 2 ============ assign (resid 3 and name HG*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (30 viol avg 0.370) assign (resid 3 and name HB*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (90 viol avg 0.279) assign (resid 3 and name HB*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (90 viol avg 0.279) assign (resid 3 and name HE) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (35 viol avg 0.363) assign (resid 2 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (41 viol avg 0.465) assign (resid 2 and name HA) (resid 3 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (43 viol avg 0.199) assign (resid 2 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (49 viol avg 0.771) assign (resid 3 and name HN) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.362 assign (resid 2 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.491 assign (resid 3 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.196) assign (resid 3 and name HN) (resid 2 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.701 assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 3 and name HN) (resid 2 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (24 viol avg 0.123) assign (resid 2 and name HD*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.109 assign (resid 3 and name HA) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (48 viol avg 0.411) assign (resid 3 and name HB*) (resid 2 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (22 viol avg 0.142) assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.306 assign (resid 3 and name HA) (resid 2 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (27 viol avg 0.311) assign (resid 2 and name HN) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (24 viol avg 0.123) !assign (resid 3 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 3 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.196) assign (resid 3 and name HN) (resid 2 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.108 assign (resid 3 and name HG*) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.056 ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HN) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.450 assign (resid 4 and name HN) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.718 assign (resid 4 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.733 assign (resid 4 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.086 ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HN) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (27 viol avg 0.156) assign (resid 5 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (32 viol avg 0.223) assign (resid 4 and name HE) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 5 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (22 viol avg 0.270) assign (resid 5 and name HN) (resid 4 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.713 assign (resid 5 and name HN) (resid 4 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.032 assign (resid 4 and name HB*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.470 ! =========== i+1 contacts to residue 5 ============ assign (resid 5 and name HN) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (35 viol avg 0.633) assign (resid 6 and name HD*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.891 assign (resid 6 and name HE) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.083 assign (resid 5 and name HN) (resid 6 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.239 assign (resid 6 and name HA) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.260 ! =========== i+1 contacts to residue 6 ============ assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.723 assign (resid 6 and name HG*) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (26 viol avg 0.149) assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (26 viol avg 0.149) assign (resid 6 and name HD*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (43 viol avg 0.553) assign (resid 7 and name HD*) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (43 viol avg 0.553) assign (resid 7 and name HD*) (resid 6 and name HE) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (33 viol avg 0.244) assign (resid 7 and name HG*) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (42 viol avg 0.477) ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (92 viol avg 0.580) assign (resid 8 and name HA) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (87 viol avg 0.164) assign (resid 7 and name HD*) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.556 assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.912 assign (resid 8 and name HG*) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (23 viol avg 0.184) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HB*) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.023 assign (resid 8 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.356 assign (resid 8 and name HN) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.602 assign (resid 9 and name HN) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.684 assign (resid 8 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.795 assign (resid 9 and name HD**) (resid 8 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.046 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.591 ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (100 viol avg 0.239) assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (58 viol avg 0.646) assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (58 viol avg 0.646) assign (resid 9 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (26 viol avg 0.122) assign (resid 9 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (26 viol avg 0.122) assign (resid 9 and name HG) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.333 assign (resid 9 and name HN) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.510 assign (resid 10 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (100 viol avg 0.239) assign (resid 10 and name HN) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.763 assign (resid 10 and name HN) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.766 assign (resid 9 and name HD**) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.925 assign (resid 9 and name HD**) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.943 assign (resid 10 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.180 assign (resid 10 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.253 assign (resid 10 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 9 and name HD**) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.579 ! =========== i+1 contacts to residue 10 ============ assign (resid 10 and name HA) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.623) assign (resid 11 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (46 viol avg 0.523) assign (resid 10 and name HN) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.910 assign (resid 11 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.973 assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.022 assign (resid 11 and name HN) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.235 assign (resid 11 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.242 assign (resid 10 and name HA) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (99 viol avg 0.262) assign (resid 10 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.242 assign (resid 10 and name HN) (resid 11 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.297 assign (resid 10 and name HN) (resid 11 and name HD2) 3.900 2.100 2.100 ! no changes - calc dist 5.298 ! =========== i+1 contacts to residue 11 ============ assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 11 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (54 viol avg 0.432) assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 12 and name HN) (resid 11 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.435 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 12 and name HB*) (resid 11 and name HE1) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (74 viol avg 0.138) assign (resid 11 and name HN) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.853 assign (resid 12 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (36 viol avg 0.228) assign (resid 11 and name HA) (resid 12 and name HZ*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (54 viol avg 0.517) assign (resid 12 and name HN) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.899 assign (resid 12 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.771 ! =========== i+1 contacts to residue 12 ============ assign (resid 13 and name HA*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.810) assign (resid 12 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.929 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.464 assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! lengthened - calc dist 1.763 assign (resid 13 and name HN) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.520 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (63 viol avg 0.367) assign (resid 13 and name HA*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 14 and name HG*) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 2.861 assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (63 viol avg 0.367) assign (resid 14 and name HD*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.196 ! =========== i+1 contacts to residue 14 ============ assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (56 viol avg 0.429) assign (resid 14 and name HB*) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.440 assign (resid 14 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.172) assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.867 ! =========== i+1 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.818 assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.483 assign (resid 16 and name HD*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.539 assign (resid 15 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.788 assign (resid 15 and name HN) (resid 16 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (51 viol avg 0.225) assign (resid 15 and name HB*) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.005 ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.082 assign (resid 16 and name HB*) (resid 17 and name HE*) 2.300 0.500 0.500 ! no changes - calc dist 2.091 assign (resid 16 and name HG*) (resid 17 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.705) assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (100 viol avg 0.468) assign (resid 16 and name HD*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.806 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.873 assign (resid 17 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.590 assign (resid 16 and name HB*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.836 assign (resid 16 and name HD*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.886 assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.877 ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ assign (resid 4 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 4 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.231 ! =========== i+2 contacts to residue 3 ============ ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HD*) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (48 viol avg 0.357) ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ !assign (resid 7 and name HD*) (resid 9 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 7 and name HG*) (resid 9 and name HD**) 4.400 2.600 2.600 ! Made 7A after round 6, solid NOE ! =========== i+2 contacts to residue 8 ============ !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 1.373) !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 Make both of these ambiguous with K12 HB !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.027 !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.355 Make both of these ambiguous with K12 ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (72 viol avg 0.180) solid !assign (resid 9 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (28 viol avg 0.144) Make ambig. with K12HD !assign (resid 9 and name HB*) (resid 11 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (88 viol avg 0.133) Make ambig. with K12HD !assign (resid 9 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (75 viol avg 0.485) Make ambig. with K12HD ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ assign (resid 13 and name HN) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (49 viol avg 0.479) Solid ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 17 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (29 viol avg 0.198) assign (resid 15 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.383 assign (resid 15 and name HB*) (resid 17 and name HE*) 2.300 0.500 0.500 ! no changes - calc dist 2.448 assign (resid 15 and name HE*) (resid 17 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 15 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.803 assign (resid 15 and name HE*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.209 ! =========== i+2 contacts to residue 16 ============ ! =========== i+2 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 1 ============ ! =========== i+3 contacts to residue 2 ============ ! =========== i+3 contacts to residue 3 ============ ! =========== i+3 contacts to residue 4 ============ ! =========== i+3 contacts to residue 5 ============ ! =========== i+3 contacts to residue 6 ============ assign (resid 9 and name HD**) (resid 6 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (32 viol avg 0.232) Solid NOE assign (resid 6 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.190 Solid NOE assign (resid 6 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (32 viol avg 0.232) Solid NOE assign (resid 6 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.596 Quite Solid NOE ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ assign (resid 8 and name HA) (resid 11 and name HE1) 4.400 2.600 2.600 ! Made 7A after round 3 Quite solid NOE !assign (resid 11 and name HD2) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.653 I will delete, may just be noise/awful peak shape. ! =========== i+3 contacts to residue 9 ============ assign (resid 9 and name HD*) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (79 viol avg 0.565) Change to intramolecular L !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.260 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.310 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 9 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.368 Make ambiguous with R6 and Q5 HN/HN ! =========== i+3 contacts to residue 10 ============ assign (resid 12 and name HA) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (115 viol avg 0.167) ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ ! =========== i+3 contacts to residue 13 ============ ! =========== i+3 contacts to residue 14 ============ ! =========== i+3 contacts to residue 15 ============ ! =========== i+3 contacts to residue 16 ============ ! =========== i+3 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! =========== i+4 contacts to residue 3 ============ ! =========== i+4 contacts to residue 4 ============ ! =========== i+4 contacts to residue 5 ============ ! =========== i+4 contacts to residue 6 ============ !assign (resid 6 and name HB*) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (76 viol avg 0.862) Delete this peak, tenuous at best ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ ! =========== i+4 contacts to residue 10 ============ ! =========== i+4 contacts to residue 11 ============ ! =========== i+4 contacts to residue 12 ============ ! =========== i+4 contacts to residue 13 ============ ! =========== i+4 contacts to residue 14 ============ ! =========== i+4 contacts to residue 15 ============ ! =========== i+4 contacts to residue 16 ============ ! =========== i+4 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ ! =========== i+5 or longer contacts to residue 6 ============ ! =========== i+5 or longer contacts to residue 7 ============ ! =========== i+5 or longer contacts to residue 8 ============ ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! =========== i+5 or longer contacts to residue 11 ============ ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! =========== i+5 or longer contacts to residue 14 ============ ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! =========== i+5 or longer contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! Ambiguous NOEs assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HG*) or (resid 4 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HH**) or (resid 4 and name HH**) or (resid 8 and name HH**)) ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.362 assign ((resid 5 and name HG*) or (resid 7 and name HB*)) ((resid 6 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (27 viol avg 0.252) assign ((resid 4 and name HG*) or (resid 6 and name HG*)) ((resid 5 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.191) assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 5 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (42 viol avg 0.200) assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.422 assign ((resid 6 and name HB*)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (27 viol avg 0.252) assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 9 and name HG) or (resid 8 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.563 assign ((resid 5 and name HN)) ((resid 4 and name HG*) or (resid 6 and name HG*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.191) assign ((resid 7 and name HB*) or (resid 7 and name HG*)) ((resid 7 and name HD*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.585 assign ((resid 7 and name HB*) or (resid 7 and name HG*)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 0.948) assign ((resid 4 and name HE) or (resid 8 and name HE)) ((resid 3 and name HG*) or (resid 4 and name HG*) or (resid 6 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 1.896 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HD*) or (resid 12 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 1.990 assign ((resid 1 and name HD*) or (resid 12 and name HD*)) ((resid 12 and name HE*)) 2.300 0.500 0.500 ! no changes - calc dist 2.027 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HG*) or (resid 12 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.206 assign ((resid 1 and name HG*) or (resid 12 and name HG*)) ((resid 1 and name HE*) or (resid 12 and name HE*)) 2.300 0.500 0.500 ! no changes - calc dist 2.263 assign ((resid 5 and name HN) or (resid 8 and name HN)) ((resid 7 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 2.332 assign ((resid 10 and name HA) or (resid 12 and name HA)) ((resid 11 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (100 viol avg 0.295) assign ((resid 3 and name HG*) or (resid 4 and name HG*)) ((resid 2 and name HD*)) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (40 viol avg 0.791) assign ((resid 11 and name HB*) or (resid 8 and name HD*)) ((resid 10 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (96 viol avg 0.306) assign ((resid 7 and name HG*)) ((resid 4 and name HN) or (resid 9 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (60 viol avg 0.210) assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 2.851 assign ((resid 8 and name HB*) or (resid 12 and name HB*)) ((resid 11 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (57 viol avg 0.148) assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HN)) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.347 assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.330 assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.347 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 9 and name HD**)) 2.900 1.100 1.100 ! no changes - calc dist 3.517 assign ((resid 7 and name HA)) ((resid 4 and name HN) or (resid 9 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (51 viol avg 0.241) assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.228 assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 6 and name HE)) 3.400 1.600 1.600 ! no changes - calc dist 4.923 assign ((resid 5 and name HG*) or (resid 7 and name HB*)) ((resid 9 and name HD**)) 3.900 2.100 2.100 ! no changes - calc dist 5.627 !Made ambiguous when editing NOEs !assign (resid 7 and name HD*) (resid 9 and name HB*) 3.900 2.100 2.100 !Made ambiguous with K12 after round5 !assign ((resid 9 and name HB*) or (resid 12 and name HD*)) ! ((resid 7 and name HB*)) ! 3.900 2.100 2.100 ! Removed after round 6, keeps violating, and the peak does not really overlap with any particular resonances exactly (alternate conformation?) !assign (resid 3 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 2 and name HE*)) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.260 Quite solid NOE Make ambiguous with R6 Q5 M15 assign ((resid 12 and name HN) or (resid 6 and name HN) or (resid 5 and name HN) or (resid 15 and name HN)) ((resid 9 and name HD**)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (56 viol avg 0.168) !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.310 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 9 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.368 Make ambiguous with R6 and Q5 HN/HN !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 1.373) Make both of these ambiguous with K12 HB assign ((resid 10 and name HN)) ((resid 8 and name HB*) or (resid 12 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (61 viol avg 0.147) !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 Make both of these ambiguous with K12 HB !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.027 !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.355 Make both of these ambiguous with K12 !assign (resid 9 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (28 viol avg 0.144) Make ambig. with K12HD assign ((resid 11 and name HD2)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 !assign (resid 9 and name HB*) (resid 11 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (88 viol avg 0.133) Make ambig. with K12HD assign ((resid 11 and name HN)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 !assign (resid 9 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (75 viol avg 0.485) Make ambig. with K12HD assign ((resid 11 and name HE1)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_35C_SDS_0.5mM/Apelin17_SDS_.5mM_peakvolumes.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.006 assign (resid 1 and name HB*) (resid 1 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.213 assign (resid 1 and name HB*) (resid 1 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.323 assign (resid 1 and name HD*) (resid 1 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (30 viol avg 0.438) assign (resid 1 and name HA) (resid 1 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.711 assign (resid 1 and name HA) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.912 assign (resid 1 and name HG*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.918 assign (resid 1 and name HB*) (resid 1 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 2.999 assign (resid 1 and name HE*) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.017 assign (resid 1 and name HA) (resid 1 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.064 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.019 assign (resid 2 and name HD*) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.216 assign (resid 2 and name HB*) (resid 2 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.294 assign (resid 2 and name HA) (resid 2 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (59 viol avg 0.593) assign (resid 2 and name HD*) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.500 assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (32 viol avg 0.411) assign (resid 2 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (66 viol avg 0.493) assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.883 assign (resid 2 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 2 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.982 assign (resid 2 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.019 assign (resid 2 and name HA) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.342 assign (resid 2 and name HB*) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.561 assign (resid 2 and name HD*) (resid 2 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (23 viol avg 0.249) assign (resid 2 and name HB*) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 2 and name HN) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (23 viol avg 0.249) ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.302 assign (resid 3 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.429 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.439 assign (resid 3 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.454 assign (resid 3 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.457 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.464 assign (resid 3 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.503 assign (resid 3 and name HG*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.584 assign (resid 3 and name HG*) (resid 3 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.609 assign (resid 3 and name HB*) (resid 3 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.398) assign (resid 3 and name HE) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.036 assign (resid 3 and name HE) (resid 3 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.398) assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (43 viol avg 0.135) assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.273 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.448 assign (resid 3 and name HG*) (resid 3 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.592 assign (resid 3 and name HG*) (resid 3 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.643 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.813 assign (resid 3 and name HB*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 2.867 assign (resid 3 and name HD*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.035 assign (resid 3 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 3 and name HN) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.314 assign (resid 3 and name HA) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.172 ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HB*) (resid 4 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.494 assign (resid 4 and name HD*) (resid 4 and name HE) 2.300 0.500 0.500 ! lengthened - calc dist 1.497 assign (resid 4 and name HA) (resid 4 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (33 viol avg 0.528) assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HG*) (resid 4 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (38 viol avg 0.146) assign (resid 4 and name HB*) (resid 4 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.031 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HE) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.188 assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (31 viol avg 0.340) assign (resid 4 and name HB*) (resid 4 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.282 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (23 viol avg 0.344) assign (resid 4 and name HD*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (50 viol avg 0.496) assign (resid 4 and name HN) (resid 4 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.643 assign (resid 4 and name HA) (resid 4 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 2.836 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.859 assign (resid 4 and name HN) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.869 assign (resid 4 and name HE) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.235 assign (resid 4 and name HD*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.923 assign (resid 4 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.006 assign (resid 4 and name HN) (resid 4 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.175 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (44 viol avg 0.127) assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.459 ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 5 and name HB*) (resid 5 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.534 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.561 assign (resid 5 and name HN) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.599 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.699 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.783 assign (resid 5 and name HN) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.858 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.913 assign (resid 5 and name HA) (resid 5 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (90 viol avg 0.469) assign (resid 5 and name HN) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 5 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (44 viol avg 0.127) assign (resid 5 and name HG*) (resid 5 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.296 assign (resid 5 and name HB*) (resid 5 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.432 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.070 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.470 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.556 assign (resid 5 and name HE2*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.078 assign (resid 5 and name HA) (resid 5 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.261 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HD*) (resid 6 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.592 assign (resid 6 and name HG*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.313 assign (resid 6 and name HH**) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.329 assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.618 assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.701 assign (resid 6 and name HD*) (resid 6 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.703 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (30 viol avg 0.141) assign (resid 6 and name HE) (resid 6 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.916 assign (resid 6 and name HG*) (resid 6 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 1.916 assign (resid 6 and name HD*) (resid 6 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.054 assign (resid 6 and name HA) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (78 viol avg 0.729) assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 6 and name HE) (resid 6 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.171 assign (resid 6 and name HB*) (resid 6 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (21 viol avg 0.343) assign (resid 6 and name HB*) (resid 6 and name HE) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (21 viol avg 0.343) assign (resid 6 and name HE) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.817 assign (resid 6 and name HE) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.056 assign (resid 6 and name HA) (resid 6 and name HE) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (25 viol avg 0.331) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 7 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.462 ! assign (resid 7 and name HB*) (resid 7 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.527 assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.770 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.370 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.459 assign (resid 7 and name HA) (resid 7 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.483 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign (resid 8 and name HA) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.305 assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.316 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (20 viol avg 0.125) assign (resid 8 and name HB*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.404 assign (resid 8 and name HB*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.486 assign (resid 8 and name HG*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.564 assign (resid 8 and name HG*) (resid 8 and name HN) 2.300 0.500 0.500 ! lengthened - calc dist 1.621 assign (resid 8 and name HE) (resid 8 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.636 assign (resid 8 and name HG*) (resid 8 and name HE) 2.300 0.500 0.500 ! lengthened - calc dist 1.732 assign (resid 8 and name HG*) (resid 8 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 1.934 assign (resid 8 and name HB*) (resid 8 and name HE) 2.300 0.500 0.500 ! no changes - calc dist 2.049 assign (resid 8 and name HE) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.111 assign (resid 8 and name HE) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.159 assign (resid 8 and name HD*) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.372 assign (resid 8 and name HE) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.450 assign (resid 8 and name HA) (resid 8 and name HE) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (54 viol avg 0.241) ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HA) (resid 9 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.592 assign (resid 9 and name HA) (resid 9 and name HG) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (100 viol avg 0.549) assign (resid 9 and name HD**) (resid 9 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.408 assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! lengthened - calc dist 1.558 assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (90 viol avg 0.137) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! lengthened - calc dist 1.639 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (86 viol avg 0.184) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! lengthened - calc dist 1.788 assign (resid 9 and name HN) (resid 9 and name HG) 2.300 0.500 0.500 ! lengthened - calc dist 1.793 assign (resid 9 and name HG) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.867 assign (resid 9 and name HG) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 1.967 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HG) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.188 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (89 viol avg 0.457) assign (resid 9 and name HD**) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (22 viol avg 0.153) assign (resid 9 and name HD**) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.817 assign (resid 9 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.985 assign (resid 9 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.061 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.666 assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.714 assign (resid 10 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (69 viol avg 0.116) assign (resid 10 and name HN) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.096 assign (resid 10 and name HN) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.143 assign (resid 10 and name HB*) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.355 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.002 assign (resid 11 and name HA) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.168) assign (resid 11 and name HN) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.457 assign (resid 11 and name HB*) (resid 11 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.654 assign (resid 11 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (99 viol avg 0.142) assign (resid 11 and name HN) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.725 !assign (resid 11 and name HA) (resid 11 and name HE1) 3.900 2.100 2.100 ! Removed after round4, bad peak shape! assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.756 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.849 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.048 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.078 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.081 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.385 assign (resid 11 and name HD2) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.795 assign (resid 11 and name HD2) (resid 11 and name HE1) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (78 viol avg 0.204) assign (resid 11 and name HN) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.151 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.249 assign (resid 11 and name HN) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (25 viol avg 0.171) assign (resid 11 and name HE1) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.951 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 6.000 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HD*) (resid 12 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.503 assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.514 assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.568 assign (resid 12 and name HA) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (50 viol avg 0.335) assign (resid 12 and name HN) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (47 viol avg 0.177) assign (resid 12 and name HG*) (resid 12 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.656 assign (resid 12 and name HG*) (resid 12 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.122 assign (resid 12 and name HA) (resid 12 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (35 viol avg 0.364) assign (resid 12 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (77 viol avg 0.125) assign (resid 12 and name HG*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (77 viol avg 0.125) assign (resid 12 and name HA) (resid 12 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (23 viol avg 0.202) ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.086 assign (resid 13 and name HN) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.132 ! =========== Intraresidue contacts to residue 14 ============ ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 14 and name HB*) (resid 14 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.607 assign (resid 14 and name HG*) (resid 14 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.614 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.643 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.676 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.300 0.500 0.500 ! lengthened - calc dist 1.714 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.765 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.082 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.369 assign (resid 14 and name HA) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.470 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.609 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.624 assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.921 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (22 viol avg 0.311) assign (resid 15 and name HA) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.206 assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (20 viol avg 0.128) assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.513 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.600 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.634 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.713 assign (resid 15 and name HN) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.725 assign (resid 15 and name HE*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (25 viol avg 0.253) assign (resid 15 and name HG*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.774 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.997 assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.214 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 15 and name HA) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.457 assign (resid 15 and name HG*) (resid 15 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.406 ! =========== Intraresidue contacts to residue 16 ============ ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 16 and name HA) (resid 16 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.522) assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.810 ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.014 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.023 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.063 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.272 assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.329 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.411 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.570 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.985 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.019 assign (resid 16 and name HB*) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.189 ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HN) (resid 17 and name HB*) 2.300 0.500 0.500 ! lengthened - calc dist 1.612 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.849 assign (resid 17 and name HA) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.963 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.998 assign (resid 17 and name HA) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.343 assign (resid 17 and name HA) (resid 17 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.592) assign (resid 17 and name HN) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.585 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.671 assign (resid 17 and name HA) (resid 17 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.692 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.787 assign (resid 17 and name HA) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.834 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.012 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.155 assign (resid 17 and name HB*) (resid 17 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.666 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ assign (resid 2 and name HA) (resid 1 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (38 viol avg 0.265) assign (resid 1 and name HA) (resid 2 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.464 assign (resid 2 and name HN) (resid 1 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.649 assign (resid 1 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.834 assign (resid 1 and name HD*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.851 assign (resid 2 and name HN) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.883 assign (resid 1 and name HG*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.238 assign (resid 1 and name HB*) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (21 viol avg 0.170) assign (resid 1 and name HB*) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (21 viol avg 0.170) assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (64 viol avg 0.500) assign (resid 1 and name HE*) (resid 2 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.240 assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.269 assign (resid 2 and name HA) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.756 assign (resid 1 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.025 ! =========== i+1 contacts to residue 2 ============ assign (resid 3 and name HG*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (30 viol avg 0.370) assign (resid 3 and name HB*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (90 viol avg 0.279) assign (resid 3 and name HB*) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (90 viol avg 0.279) assign (resid 3 and name HE) (resid 2 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (35 viol avg 0.363) assign (resid 2 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (41 viol avg 0.465) assign (resid 2 and name HA) (resid 3 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (43 viol avg 0.199) assign (resid 2 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (49 viol avg 0.771) assign (resid 3 and name HN) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.362 assign (resid 2 and name HB*) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.491 assign (resid 3 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.196) assign (resid 3 and name HN) (resid 2 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.701 assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 3 and name HN) (resid 2 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (24 viol avg 0.123) assign (resid 2 and name HD*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.109 assign (resid 3 and name HA) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (48 viol avg 0.411) assign (resid 3 and name HB*) (resid 2 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (22 viol avg 0.142) assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.306 assign (resid 3 and name HA) (resid 2 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (27 viol avg 0.311) assign (resid 2 and name HN) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (24 viol avg 0.123) !assign (resid 3 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign (resid 3 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (28 viol avg 0.196) assign (resid 3 and name HN) (resid 2 and name HE*) 3.400 1.600 1.600 ! no changes - calc dist 4.108 assign (resid 3 and name HG*) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.056 ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HN) (resid 4 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.450 assign (resid 4 and name HN) (resid 3 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.718 assign (resid 4 and name HN) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.733 assign (resid 4 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.086 ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HN) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (27 viol avg 0.156) assign (resid 5 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (32 viol avg 0.223) assign (resid 4 and name HE) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.338 assign (resid 5 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (22 viol avg 0.270) assign (resid 5 and name HN) (resid 4 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.713 assign (resid 5 and name HN) (resid 4 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.032 assign (resid 4 and name HB*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! no changes - calc dist 5.470 ! =========== i+1 contacts to residue 5 ============ assign (resid 5 and name HN) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (35 viol avg 0.633) assign (resid 6 and name HD*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.891 assign (resid 6 and name HE) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.083 assign (resid 5 and name HN) (resid 6 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.239 assign (resid 6 and name HA) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.260 ! =========== i+1 contacts to residue 6 ============ assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.723 assign (resid 6 and name HG*) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (26 viol avg 0.149) assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (73 viol avg 0.670) assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (26 viol avg 0.149) assign (resid 6 and name HD*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (43 viol avg 0.553) assign (resid 7 and name HD*) (resid 6 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (43 viol avg 0.553) assign (resid 7 and name HD*) (resid 6 and name HE) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (33 viol avg 0.244) assign (resid 7 and name HG*) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (42 viol avg 0.477) ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (92 viol avg 0.580) assign (resid 8 and name HA) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (87 viol avg 0.164) assign (resid 7 and name HD*) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.556 assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.912 assign (resid 8 and name HG*) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (23 viol avg 0.184) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HB*) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.023 assign (resid 8 and name HB*) (resid 9 and name HD**) 2.300 0.500 0.500 ! no changes - calc dist 2.356 assign (resid 8 and name HN) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.602 assign (resid 9 and name HN) (resid 8 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.684 assign (resid 8 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.795 assign (resid 9 and name HD**) (resid 8 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.046 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.591 ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (100 viol avg 0.239) assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (58 viol avg 0.646) assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (58 viol avg 0.646) assign (resid 9 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (26 viol avg 0.122) assign (resid 9 and name HA) (resid 10 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (26 viol avg 0.122) assign (resid 9 and name HG) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.333 assign (resid 9 and name HN) (resid 10 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.510 assign (resid 10 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (100 viol avg 0.239) assign (resid 10 and name HN) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.763 assign (resid 10 and name HN) (resid 9 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.766 assign (resid 9 and name HD**) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.925 assign (resid 9 and name HD**) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.943 assign (resid 10 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.180 assign (resid 10 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.253 assign (resid 10 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.399 assign (resid 9 and name HD**) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.579 ! =========== i+1 contacts to residue 10 ============ assign (resid 10 and name HA) (resid 11 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.623) assign (resid 11 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (46 viol avg 0.523) assign (resid 10 and name HN) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.910 assign (resid 11 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.973 assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.022 assign (resid 11 and name HN) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.235 assign (resid 11 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.242 assign (resid 10 and name HA) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (99 viol avg 0.262) assign (resid 10 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.242 assign (resid 10 and name HN) (resid 11 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.297 assign (resid 10 and name HN) (resid 11 and name HD2) 3.900 2.100 2.100 ! no changes - calc dist 5.298 ! =========== i+1 contacts to residue 11 ============ assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 11 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (54 viol avg 0.432) assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 12 and name HN) (resid 11 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.435 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (90 viol avg 0.662) assign (resid 12 and name HB*) (resid 11 and name HE1) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (74 viol avg 0.138) assign (resid 11 and name HN) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.853 assign (resid 12 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (36 viol avg 0.228) assign (resid 11 and name HA) (resid 12 and name HZ*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (54 viol avg 0.517) assign (resid 12 and name HN) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.899 assign (resid 12 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! no changes - calc dist 4.771 ! =========== i+1 contacts to residue 12 ============ assign (resid 13 and name HA*) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.810) assign (resid 12 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.929 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! lengthened - calc dist 1.464 assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! lengthened - calc dist 1.763 assign (resid 13 and name HN) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.520 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (63 viol avg 0.367) assign (resid 13 and name HA*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 14 and name HG*) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 2.861 assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (63 viol avg 0.367) assign (resid 14 and name HD*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.152 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.196 ! =========== i+1 contacts to residue 14 ============ assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (56 viol avg 0.429) assign (resid 14 and name HB*) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.440 assign (resid 14 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.172) assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.867 ! =========== i+1 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.818 assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.483 assign (resid 16 and name HD*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.539 assign (resid 15 and name HB*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.788 assign (resid 15 and name HN) (resid 16 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (51 viol avg 0.225) assign (resid 15 and name HB*) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.005 ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.082 assign (resid 16 and name HB*) (resid 17 and name HE*) 2.300 0.500 0.500 ! no changes - calc dist 2.091 assign (resid 16 and name HG*) (resid 17 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.705) assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (100 viol avg 0.468) assign (resid 16 and name HD*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.806 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.873 assign (resid 17 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.590 assign (resid 16 and name HB*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.836 assign (resid 16 and name HD*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.886 assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.877 ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ assign (resid 4 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.881 assign (resid 4 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.231 ! =========== i+2 contacts to residue 3 ============ ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HD*) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (48 viol avg 0.357) ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ !assign (resid 7 and name HD*) (resid 9 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 7 and name HG*) (resid 9 and name HD**) 4.400 2.600 2.600 ! Made 7A after round 6, solid NOE ! =========== i+2 contacts to residue 8 ============ !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 1.373) !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 Make both of these ambiguous with K12 HB !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.027 !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.355 Make both of these ambiguous with K12 ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (72 viol avg 0.180) solid !assign (resid 9 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (28 viol avg 0.144) Make ambig. with K12HD !assign (resid 9 and name HB*) (resid 11 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (88 viol avg 0.133) Make ambig. with K12HD !assign (resid 9 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (75 viol avg 0.485) Make ambig. with K12HD ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ assign (resid 13 and name HN) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (49 viol avg 0.479) Solid ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 17 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (29 viol avg 0.198) assign (resid 15 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.383 assign (resid 15 and name HB*) (resid 17 and name HE*) 2.300 0.500 0.500 ! no changes - calc dist 2.448 assign (resid 15 and name HE*) (resid 17 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 15 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.803 assign (resid 15 and name HE*) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.209 ! =========== i+2 contacts to residue 16 ============ ! =========== i+2 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 1 ============ ! =========== i+3 contacts to residue 2 ============ ! =========== i+3 contacts to residue 3 ============ ! =========== i+3 contacts to residue 4 ============ ! =========== i+3 contacts to residue 5 ============ ! =========== i+3 contacts to residue 6 ============ assign (resid 9 and name HD**) (resid 6 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (32 viol avg 0.232) Solid NOE assign (resid 6 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.190 Solid NOE assign (resid 6 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (32 viol avg 0.232) Solid NOE assign (resid 6 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.596 Quite Solid NOE ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ assign (resid 8 and name HA) (resid 11 and name HE1) 4.400 2.600 2.600 ! Made 7A after round 3 Quite solid NOE !assign (resid 11 and name HD2) (resid 8 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.653 I will delete, may just be noise/awful peak shape. ! =========== i+3 contacts to residue 9 ============ assign (resid 9 and name HD*) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (79 viol avg 0.565) Change to intramolecular L !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.260 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.310 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 9 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.368 Make ambiguous with R6 and Q5 HN/HN ! =========== i+3 contacts to residue 10 ============ assign (resid 12 and name HA) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (115 viol avg 0.167) ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ ! =========== i+3 contacts to residue 13 ============ ! =========== i+3 contacts to residue 14 ============ ! =========== i+3 contacts to residue 15 ============ ! =========== i+3 contacts to residue 16 ============ ! =========== i+3 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! =========== i+4 contacts to residue 3 ============ ! =========== i+4 contacts to residue 4 ============ ! =========== i+4 contacts to residue 5 ============ ! =========== i+4 contacts to residue 6 ============ !assign (resid 6 and name HB*) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (76 viol avg 0.862) Delete this peak, tenuous at best ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ ! =========== i+4 contacts to residue 10 ============ ! =========== i+4 contacts to residue 11 ============ ! =========== i+4 contacts to residue 12 ============ ! =========== i+4 contacts to residue 13 ============ ! =========== i+4 contacts to residue 14 ============ ! =========== i+4 contacts to residue 15 ============ ! =========== i+4 contacts to residue 16 ============ ! =========== i+4 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ ! =========== i+5 or longer contacts to residue 6 ============ ! =========== i+5 or longer contacts to residue 7 ============ ! =========== i+5 or longer contacts to residue 8 ============ ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! =========== i+5 or longer contacts to residue 11 ============ ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! =========== i+5 or longer contacts to residue 14 ============ ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! =========== i+5 or longer contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! Ambiguous NOEs assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HG*) or (resid 4 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HH**) or (resid 4 and name HH**) or (resid 8 and name HH**)) ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.451 assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.362 assign ((resid 5 and name HG*) or (resid 7 and name HB*)) ((resid 6 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (27 viol avg 0.252) assign ((resid 4 and name HG*) or (resid 6 and name HG*)) ((resid 5 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.191) assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 5 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (42 viol avg 0.200) assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.422 assign ((resid 6 and name HB*)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (27 viol avg 0.252) assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 9 and name HG) or (resid 8 and name HG*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.563 assign ((resid 5 and name HN)) ((resid 4 and name HG*) or (resid 6 and name HG*)) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.191) assign ((resid 7 and name HB*) or (resid 7 and name HG*)) ((resid 7 and name HD*)) 2.300 0.500 0.500 ! lengthened - calc dist 1.585 assign ((resid 7 and name HB*) or (resid 7 and name HG*)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 0.948) assign ((resid 4 and name HE) or (resid 8 and name HE)) ((resid 3 and name HG*) or (resid 4 and name HG*) or (resid 6 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 1.896 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HD*) or (resid 12 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 1.990 assign ((resid 1 and name HD*) or (resid 12 and name HD*)) ((resid 12 and name HE*)) 2.300 0.500 0.500 ! no changes - calc dist 2.027 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HG*) or (resid 12 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.206 assign ((resid 1 and name HG*) or (resid 12 and name HG*)) ((resid 1 and name HE*) or (resid 12 and name HE*)) 2.300 0.500 0.500 ! no changes - calc dist 2.263 assign ((resid 5 and name HN) or (resid 8 and name HN)) ((resid 7 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 2.332 assign ((resid 10 and name HA) or (resid 12 and name HA)) ((resid 11 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (100 viol avg 0.295) assign ((resid 3 and name HG*) or (resid 4 and name HG*)) ((resid 2 and name HD*)) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (40 viol avg 0.791) assign ((resid 11 and name HB*) or (resid 8 and name HD*)) ((resid 10 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (96 viol avg 0.306) assign ((resid 7 and name HG*)) ((resid 4 and name HN) or (resid 9 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (60 viol avg 0.210) assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 2.851 assign ((resid 8 and name HB*) or (resid 12 and name HB*)) ((resid 11 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (57 viol avg 0.148) assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HN)) 2.900 1.100 1.100 ! no changes - calc dist 3.161 assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.347 assign ((resid 8 and name HN) or (resid 12 and name HN)) ((resid 10 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.330 assign ((resid 4 and name HN) or (resid 9 and name HN)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.347 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 9 and name HD**)) 2.900 1.100 1.100 ! no changes - calc dist 3.517 assign ((resid 7 and name HA)) ((resid 4 and name HN) or (resid 9 and name HN)) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (51 viol avg 0.241) assign ((resid 3 and name HD*) or (resid 4 and name HD*) or (resid 8 and name HD*)) ((resid 5 and name HG*) or (resid 7 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.228 assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 6 and name HE)) 3.400 1.600 1.600 ! no changes - calc dist 4.923 assign ((resid 5 and name HG*) or (resid 7 and name HB*)) ((resid 9 and name HD**)) 3.900 2.100 2.100 ! no changes - calc dist 5.627 !Made ambiguous when editing NOEs !assign (resid 7 and name HD*) (resid 9 and name HB*) 3.900 2.100 2.100 !Made ambiguous with K12 after round5 !assign ((resid 9 and name HB*) or (resid 12 and name HD*)) ! ((resid 7 and name HB*)) ! 3.900 2.100 2.100 ! Removed after round 6, keeps violating, and the peak does not really overlap with any particular resonances exactly (alternate conformation?) !assign (resid 3 and name HA) (resid 2 and name HE*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 assign ((resid 3 and name HA) or (resid 4 and name HA) or (resid 9 and name HA)) ((resid 2 and name HE*)) 3.900 2.100 2.100 ! could be commented out due to major violation after round 6 !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.260 Quite solid NOE Make ambiguous with R6 Q5 M15 assign ((resid 12 and name HN) or (resid 6 and name HN) or (resid 5 and name HN) or (resid 15 and name HN)) ((resid 9 and name HD**)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (56 viol avg 0.168) !assign (resid 12 and name HN) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.310 Quite solid NOE Make ambiguous with R6 Q5 M15 !assign (resid 9 and name HD**) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.368 Make ambiguous with R6 and Q5 HN/HN !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (96 viol avg 1.373) Make both of these ambiguous with K12 HB assign ((resid 10 and name HN)) ((resid 8 and name HB*) or (resid 12 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (61 viol avg 0.147) !assign (resid 10 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.830 Make both of these ambiguous with K12 HB !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.027 !assign (resid 8 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.355 Make both of these ambiguous with K12 !assign (resid 9 and name HB*) (resid 11 and name HD2) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (28 viol avg 0.144) Make ambig. with K12HD assign ((resid 11 and name HD2)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 !assign (resid 9 and name HB*) (resid 11 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (88 viol avg 0.133) Make ambig. with K12HD assign ((resid 11 and name HN)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 !assign (resid 9 and name HB*) (resid 11 and name HE1) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (75 viol avg 0.485) Make ambig. with K12HD assign ((resid 11 and name HE1)) ((resid 9 and name HB*) or (resid 12 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 3.347 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 7.291 6.346 -6.168 2 H2 LYS 1 HT2 LYS 1 6.667 6.458 -7.744 3 H3 LYS 1 HT3 LYS 1 8.268 5.945 -7.495 4 HA LYS 1 HA LYS 1 6.297 4.362 -6.108 5 HB2 LYS 1 HB2 LYS 1 5.629 3.166 -8.199 6 HB3 LYS 1 HB1 LYS 1 5.015 4.819 -8.131 7 HG2 LYS 1 HG2 LYS 1 6.090 5.322 -10.040 8 HG3 LYS 1 HG1 LYS 1 7.629 4.861 -9.312 9 HD2 LYS 1 HD2 LYS 1 7.140 2.480 -9.861 10 HD3 LYS 1 HD1 LYS 1 5.662 2.998 -10.673 11 HE2 LYS 1 HE2 LYS 1 8.506 3.724 -11.420 12 HE3 LYS 1 HE1 LYS 1 7.372 2.756 -12.362 13 HZ1 LYS 1 HZ1 LYS 1 7.476 5.020 -13.181 14 HZ2 LYS 1 HZ2 LYS 1 7.039 5.621 -11.653 15 HZ3 LYS 1 HZ3 LYS 1 5.936 4.691 -12.551 16 H PHE 2 HN PHE 2 6.840 1.972 -7.054 17 HA PHE 2 HA PHE 2 8.409 0.301 -7.221 18 HB2 PHE 2 HB2 PHE 2 9.299 2.279 -8.960 19 HB3 PHE 2 HB1 PHE 2 10.708 1.933 -7.957 20 HD1 PHE 2 HD2 PHE 2 8.045 0.288 -9.999 21 HD2 PHE 2 HD1 PHE 2 11.977 -0.028 -8.297 22 HE1 PHE 2 HE2 PHE 2 8.417 -1.823 -11.248 23 HE2 PHE 2 HE1 PHE 2 12.348 -2.138 -9.546 24 HZ PHE 2 HZ PHE 2 10.568 -3.035 -11.021 25 H ARG 3 HN ARG 3 11.160 0.333 -6.694 26 HA ARG 3 HA ARG 3 11.144 0.404 -3.835 27 HB2 ARG 3 HB2 ARG 3 13.569 0.169 -5.622 28 HB3 ARG 3 HB1 ARG 3 13.381 -0.424 -3.971 29 HG2 ARG 3 HG2 ARG 3 11.852 -1.407 -6.400 30 HG3 ARG 3 HG1 ARG 3 13.136 -2.278 -5.561 31 HD2 ARG 3 HD2 ARG 3 11.250 -3.211 -4.571 32 HD3 ARG 3 HD1 ARG 3 11.610 -1.901 -3.449 33 HE ARG 3 HE ARG 3 9.878 -0.916 -5.441 34 HH11 ARG 3 HH21 ARG 3 9.952 -3.166 -2.811 35 HH12 ARG 3 HH22 ARG 3 8.266 -3.011 -2.452 36 HH21 ARG 3 HH11 ARG 3 7.666 -0.709 -4.975 37 HH22 ARG 3 HH12 ARG 3 6.971 -1.621 -3.676 38 H ARG 4 HN ARG 4 13.254 2.120 -6.155 39 HA ARG 4 HA ARG 4 14.425 4.094 -5.930 40 HB2 ARG 4 HB2 ARG 4 11.685 4.578 -5.785 41 HB3 ARG 4 HB1 ARG 4 12.353 5.496 -4.436 42 HG2 ARG 4 HG2 ARG 4 12.442 6.975 -6.295 43 HG3 ARG 4 HG1 ARG 4 14.092 6.387 -6.098 44 HD2 ARG 4 HD2 ARG 4 12.232 6.007 -8.327 45 HD3 ARG 4 HD1 ARG 4 13.984 5.834 -8.287 46 HE ARG 4 HE ARG 4 12.710 3.647 -6.959 47 HH11 ARG 4 HH21 ARG 4 13.402 5.010 -10.064 48 HH12 ARG 4 HH22 ARG 4 13.412 3.485 -10.882 49 HH21 ARG 4 HH11 ARG 4 12.728 1.645 -8.025 50 HH22 ARG 4 HH12 ARG 4 13.031 1.580 -9.729 51 H GLN 5 HN GLN 5 14.329 2.120 -3.597 52 HA GLN 5 HA GLN 5 15.386 3.983 -1.553 53 HB2 GLN 5 HB2 GLN 5 14.392 2.766 0.178 54 HB3 GLN 5 HB1 GLN 5 13.134 2.784 -1.059 55 HG2 GLN 5 HG2 GLN 5 14.212 0.564 -1.874 56 HG3 GLN 5 HG1 GLN 5 14.979 0.530 -0.287 57 HE21 GLN 5 HE21 GLN 5 12.393 -0.763 -1.815 58 HE22 GLN 5 HE22 GLN 5 11.287 -0.841 -0.530 59 H ARG 6 HN ARG 6 16.192 1.696 -3.748 60 HA ARG 6 HA ARG 6 17.923 0.198 -3.997 61 HB2 ARG 6 HB2 ARG 6 18.976 2.481 -2.414 62 HB3 ARG 6 HB1 ARG 6 19.985 1.036 -2.491 63 HG2 ARG 6 HG2 ARG 6 20.476 2.635 -4.339 64 HG3 ARG 6 HG1 ARG 6 19.917 1.070 -4.930 65 HD2 ARG 6 HD2 ARG 6 17.828 3.121 -4.405 66 HD3 ARG 6 HD1 ARG 6 18.874 3.398 -5.793 67 HE ARG 6 HE ARG 6 17.876 0.714 -5.751 68 HH11 ARG 6 HH21 ARG 6 17.091 4.009 -6.459 69 HH12 ARG 6 HH22 ARG 6 15.884 3.613 -7.637 70 HH21 ARG 6 HH11 ARG 6 16.294 0.187 -7.294 71 HH22 ARG 6 HH12 ARG 6 15.433 1.449 -8.110 72 HA PRO 7 HA PRO 7 16.637 -2.005 -0.079 73 HB2 PRO 7 HB2 PRO 7 16.505 -4.204 -2.077 74 HB3 PRO 7 HB1 PRO 7 15.334 -3.742 -0.829 75 HG2 PRO 7 HG2 PRO 7 14.904 -3.239 -3.413 76 HG3 PRO 7 HG1 PRO 7 14.368 -2.129 -2.140 77 HD2 PRO 7 HD2 PRO 7 16.682 -1.864 -4.017 78 HD3 PRO 7 HD1 PRO 7 15.633 -0.602 -3.334 79 H ARG 8 HN ARG 8 19.070 -2.359 -2.494 80 HA ARG 8 HA ARG 8 20.487 -4.591 -1.519 81 HB2 ARG 8 HB2 ARG 8 21.519 -2.133 -2.956 82 HB3 ARG 8 HB1 ARG 8 22.413 -3.639 -2.745 83 HG2 ARG 8 HG2 ARG 8 21.443 -4.406 -4.626 84 HG3 ARG 8 HG1 ARG 8 19.898 -4.389 -3.776 85 HD2 ARG 8 HD2 ARG 8 19.832 -3.071 -5.885 86 HD3 ARG 8 HD1 ARG 8 19.497 -2.086 -4.464 87 HE ARG 8 HE ARG 8 22.239 -1.914 -4.911 88 HH11 ARG 8 HH21 ARG 8 19.286 -1.187 -6.564 89 HH12 ARG 8 HH22 ARG 8 19.952 0.139 -7.456 90 HH21 ARG 8 HH11 ARG 8 23.118 -0.176 -6.078 91 HH22 ARG 8 HH12 ARG 8 22.120 0.712 -7.181 92 H LEU 9 HN LEU 9 20.348 -1.262 -0.482 93 HA LEU 9 HA LEU 9 22.220 -1.907 1.716 94 HB2 LEU 9 HB2 LEU 9 23.018 0.414 1.643 95 HB3 LEU 9 HB1 LEU 9 23.309 -0.396 0.103 96 HG LEU 9 HG LEU 9 20.721 0.691 -0.102 97 HD11 LEU 9 HD11 LEU 9 21.028 3.044 0.438 98 HD12 LEU 9 HD12 LEU 9 22.683 2.742 0.965 99 HD13 LEU 9 HD13 LEU 9 21.331 2.087 1.888 100 HD21 LEU 9 HD21 LEU 9 21.878 2.212 -1.751 101 HD22 LEU 9 HD22 LEU 9 22.272 0.505 -1.954 102 HD23 LEU 9 HD23 LEU 9 23.418 1.586 -1.162 103 H SER 10 HN SER 10 19.128 -1.077 0.830 104 HA SER 10 HA SER 10 18.585 0.371 3.342 105 HB2 SER 10 HB2 SER 10 17.083 0.155 0.739 106 HB3 SER 10 HB1 SER 10 16.323 0.767 2.206 107 HG SER 10 HG SER 10 18.726 1.904 1.894 108 H HIS 11 HN HIS 11 19.115 -2.434 3.365 109 HA HIS 11 HA HIS 11 16.448 -3.585 3.901 110 HB2 HIS 11 HB2 HIS 11 17.496 -5.759 3.690 111 HB3 HIS 11 HB1 HIS 11 17.913 -4.788 2.278 112 HD2 HIS 11 HD2 HIS 11 20.581 -3.376 2.794 113 HE1 HIS 11 HE1 HIS 11 21.964 -6.704 4.993 114 HE2 HIS 11 HE2 HIS 11 22.669 -4.570 3.811 115 H LYS 12 HN LYS 12 18.716 -1.955 5.510 116 HA LYS 12 HA LYS 12 18.034 -3.225 8.047 117 HB2 LYS 12 HB2 LYS 12 20.709 -3.356 6.807 118 HB3 LYS 12 HB1 LYS 12 20.692 -2.816 8.486 119 HG2 LYS 12 HG2 LYS 12 19.403 -4.798 9.138 120 HG3 LYS 12 HG1 LYS 12 19.344 -5.330 7.457 121 HD2 LYS 12 HD2 LYS 12 21.831 -5.439 7.433 122 HD3 LYS 12 HD1 LYS 12 21.844 -4.997 9.141 123 HE2 LYS 12 HE2 LYS 12 22.019 -7.431 8.910 124 HE3 LYS 12 HE1 LYS 12 20.476 -7.007 9.650 125 HZ1 LYS 12 HZ1 LYS 12 20.210 -7.002 6.847 126 HZ2 LYS 12 HZ2 LYS 12 19.416 -7.979 7.988 127 HZ3 LYS 12 HZ3 LYS 12 20.902 -8.474 7.330 128 H GLY 13 HN GLY 13 18.301 -0.557 6.211 129 HA2 GLY 13 HA2 GLY 13 19.243 1.251 8.316 130 HA3 GLY 13 HA1 GLY 13 18.880 1.692 6.651 131 HA PRO 14 HA PRO 14 14.711 2.940 7.244 132 HB2 PRO 14 HB2 PRO 14 13.646 0.235 6.520 133 HB3 PRO 14 HB1 PRO 14 13.168 1.834 5.915 134 HG2 PRO 14 HG2 PRO 14 14.694 0.233 4.458 135 HG3 PRO 14 HG1 PRO 14 14.971 1.984 4.492 136 HD2 PRO 14 HD2 PRO 14 16.559 -0.195 5.769 137 HD3 PRO 14 HD1 PRO 14 17.098 1.383 5.153 138 H MET 15 HN MET 15 15.466 -0.216 8.631 139 HA MET 15 HA MET 15 13.476 0.219 10.752 140 HB2 MET 15 HB2 MET 15 14.915 -2.280 10.968 141 HB3 MET 15 HB1 MET 15 13.188 -2.007 10.736 142 HG2 MET 15 HG2 MET 15 13.626 -1.633 8.299 143 HG3 MET 15 HG1 MET 15 15.312 -2.072 8.575 144 HE1 MET 15 HE1 MET 15 14.907 -5.387 7.162 145 HE2 MET 15 HE2 MET 15 16.098 -4.549 8.153 146 HE3 MET 15 HE3 MET 15 15.266 -3.680 6.866 147 HA PRO 16 HA PRO 16 16.252 1.091 14.065 148 HB2 PRO 16 HB2 PRO 16 15.899 -1.636 15.224 149 HB3 PRO 16 HB1 PRO 16 15.682 -0.050 15.988 150 HG2 PRO 16 HG2 PRO 16 13.612 -1.562 15.268 151 HG3 PRO 16 HG1 PRO 16 13.565 0.206 15.157 152 HD2 PRO 16 HD2 PRO 16 13.806 -1.810 12.980 153 HD3 PRO 16 HD1 PRO 16 13.080 -0.189 12.950 154 H PHE 17 HN PHE 17 16.636 -2.218 12.857 155 HA PHE 17 HA PHE 17 19.328 -2.582 13.621 156 HB2 PHE 17 HB2 PHE 17 18.511 -3.973 11.180 157 HB3 PHE 17 HB1 PHE 17 19.031 -4.632 12.730 158 HD1 PHE 17 HD1 PHE 17 17.194 -3.795 14.694 159 HD2 PHE 17 HD2 PHE 17 16.385 -4.734 10.581 160 HE1 PHE 17 HE1 PHE 17 14.837 -4.301 15.273 161 HE2 PHE 17 HE2 PHE 17 14.029 -5.238 11.159 162 HZ PHE 17 HZ PHE 17 13.254 -5.023 13.505 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 7.790 8.001 -6.095 2 H2 LYS 1 HT2 LYS 1 6.740 7.945 -7.429 3 H3 LYS 1 HT3 LYS 1 8.116 6.950 -7.386 4 HA LYS 1 HA LYS 1 6.400 6.587 -5.113 5 HB2 LYS 1 HB2 LYS 1 4.655 5.373 -6.388 6 HB3 LYS 1 HB1 LYS 1 4.675 7.089 -6.794 7 HG2 LYS 1 HG2 LYS 1 4.952 6.532 -8.955 8 HG3 LYS 1 HG1 LYS 1 6.519 5.840 -8.539 9 HD2 LYS 1 HD2 LYS 1 5.201 4.116 -9.617 10 HD3 LYS 1 HD1 LYS 1 5.335 3.714 -7.904 11 HE2 LYS 1 HE2 LYS 1 3.068 5.377 -8.121 12 HE3 LYS 1 HE1 LYS 1 2.956 4.235 -9.462 13 HZ1 LYS 1 HZ1 LYS 1 3.302 2.425 -7.892 14 HZ2 LYS 1 HZ2 LYS 1 1.932 3.339 -7.476 15 HZ3 LYS 1 HZ3 LYS 1 3.380 3.530 -6.608 16 H PHE 2 HN PHE 2 5.727 3.989 -5.585 17 HA PHE 2 HA PHE 2 6.541 1.841 -5.717 18 HB2 PHE 2 HB2 PHE 2 7.593 3.067 -7.943 19 HB3 PHE 2 HB1 PHE 2 9.037 2.472 -7.124 20 HD1 PHE 2 HD1 PHE 2 5.613 1.397 -8.192 21 HD2 PHE 2 HD2 PHE 2 9.644 0.211 -7.301 22 HE1 PHE 2 HE1 PHE 2 5.106 -0.903 -8.966 23 HE2 PHE 2 HE2 PHE 2 9.137 -2.090 -8.075 24 HZ PHE 2 HZ PHE 2 6.869 -2.647 -8.908 25 H ARG 3 HN ARG 3 9.250 0.980 -5.705 26 HA ARG 3 HA ARG 3 9.861 1.364 -2.927 27 HB2 ARG 3 HB2 ARG 3 11.634 0.064 -4.998 28 HB3 ARG 3 HB1 ARG 3 11.591 -0.240 -3.260 29 HG2 ARG 3 HG2 ARG 3 9.359 -0.846 -5.224 30 HG3 ARG 3 HG1 ARG 3 10.421 -2.034 -4.465 31 HD2 ARG 3 HD2 ARG 3 8.619 -2.132 -3.018 32 HD3 ARG 3 HD1 ARG 3 9.572 -0.872 -2.238 33 HE ARG 3 HE ARG 3 7.850 0.343 -4.107 34 HH11 ARG 3 HH21 ARG 3 7.774 -1.422 -1.131 35 HH12 ARG 3 HH22 ARG 3 6.319 -0.673 -0.567 36 HH21 ARG 3 HH11 ARG 3 5.942 1.328 -3.372 37 HH22 ARG 3 HH12 ARG 3 5.281 0.883 -1.834 38 H ARG 4 HN ARG 4 11.912 1.860 -5.808 39 HA ARG 4 HA ARG 4 13.738 3.247 -6.101 40 HB2 ARG 4 HB2 ARG 4 11.384 4.706 -5.915 41 HB3 ARG 4 HB1 ARG 4 12.477 5.553 -4.824 42 HG2 ARG 4 HG2 ARG 4 12.864 6.553 -6.934 43 HG3 ARG 4 HG1 ARG 4 14.204 5.428 -6.732 44 HD2 ARG 4 HD2 ARG 4 12.017 5.404 -8.693 45 HD3 ARG 4 HD1 ARG 4 13.605 4.646 -8.771 46 HE ARG 4 HE ARG 4 11.927 3.266 -6.927 47 HH11 ARG 4 HH21 ARG 4 12.483 3.822 -10.297 48 HH12 ARG 4 HH22 ARG 4 11.850 2.290 -10.793 49 HH21 ARG 4 HH11 ARG 4 11.099 1.254 -7.571 50 HH22 ARG 4 HH12 ARG 4 11.066 0.834 -9.252 51 H GLN 5 HN GLN 5 13.475 1.857 -3.466 52 HA GLN 5 HA GLN 5 14.985 3.731 -1.754 53 HB2 GLN 5 HB2 GLN 5 14.414 2.255 0.103 54 HB3 GLN 5 HB1 GLN 5 12.950 2.735 -0.755 55 HG2 GLN 5 HG2 GLN 5 13.514 0.514 -2.146 56 HG3 GLN 5 HG1 GLN 5 14.285 0.072 -0.624 57 HE21 GLN 5 HE21 GLN 5 12.226 1.832 0.845 58 HE22 GLN 5 HE22 GLN 5 10.826 0.872 0.884 59 H ARG 6 HN ARG 6 15.173 0.771 -3.548 60 HA ARG 6 HA ARG 6 16.890 -0.708 -3.935 61 HB2 ARG 6 HB2 ARG 6 18.773 1.440 -2.985 62 HB3 ARG 6 HB1 ARG 6 19.017 0.241 -4.257 63 HG2 ARG 6 HG2 ARG 6 17.139 2.617 -4.330 64 HG3 ARG 6 HG1 ARG 6 18.581 2.372 -5.317 65 HD2 ARG 6 HD2 ARG 6 17.447 0.230 -6.158 66 HD3 ARG 6 HD1 ARG 6 15.972 0.853 -5.422 67 HE ARG 6 HE ARG 6 16.883 2.923 -6.976 68 HH11 ARG 6 HH21 ARG 6 16.145 -0.422 -7.459 69 HH12 ARG 6 HH22 ARG 6 15.653 -0.218 -9.107 70 HH21 ARG 6 HH11 ARG 6 16.239 3.199 -9.137 71 HH22 ARG 6 HH12 ARG 6 15.707 1.832 -10.057 72 HA PRO 7 HA PRO 7 16.999 -1.669 0.641 73 HB2 PRO 7 HB2 PRO 7 16.576 -4.364 -0.553 74 HB3 PRO 7 HB1 PRO 7 15.762 -3.598 0.824 75 HG2 PRO 7 HG2 PRO 7 14.556 -3.874 -1.536 76 HG3 PRO 7 HG1 PRO 7 14.286 -2.457 -0.508 77 HD2 PRO 7 HD2 PRO 7 15.909 -2.688 -3.008 78 HD3 PRO 7 HD1 PRO 7 14.976 -1.307 -2.391 79 H ARG 8 HN ARG 8 18.634 -2.868 -2.195 80 HA ARG 8 HA ARG 8 20.477 -4.660 -1.308 81 HB2 ARG 8 HB2 ARG 8 21.323 -2.315 -3.006 82 HB3 ARG 8 HB1 ARG 8 21.897 -3.981 -3.077 83 HG2 ARG 8 HG2 ARG 8 19.182 -2.928 -3.909 84 HG3 ARG 8 HG1 ARG 8 20.396 -3.699 -4.928 85 HD2 ARG 8 HD2 ARG 8 18.670 -4.964 -2.801 86 HD3 ARG 8 HD1 ARG 8 18.808 -5.404 -4.502 87 HE ARG 8 HE ARG 8 21.328 -5.691 -3.238 88 HH11 ARG 8 HH21 ARG 8 18.163 -7.083 -3.383 89 HH12 ARG 8 HH22 ARG 8 18.699 -8.681 -2.986 90 HH21 ARG 8 HH11 ARG 8 22.037 -7.783 -2.717 91 HH22 ARG 8 HH12 ARG 8 20.891 -9.077 -2.608 92 H LEU 9 HN LEU 9 20.290 -1.271 -0.537 93 HA LEU 9 HA LEU 9 22.624 -1.582 1.258 94 HB2 LEU 9 HB2 LEU 9 23.060 0.855 0.878 95 HB3 LEU 9 HB1 LEU 9 23.305 -0.141 -0.556 96 HG LEU 9 HG LEU 9 20.546 0.706 -0.394 97 HD11 LEU 9 HD11 LEU 9 22.640 2.902 -0.412 98 HD12 LEU 9 HD12 LEU 9 21.464 2.617 0.871 99 HD13 LEU 9 HD13 LEU 9 20.920 3.126 -0.728 100 HD21 LEU 9 HD21 LEU 9 21.090 1.580 -2.657 101 HD22 LEU 9 HD22 LEU 9 21.681 -0.066 -2.434 102 HD23 LEU 9 HD23 LEU 9 22.801 1.293 -2.342 103 H SER 10 HN SER 10 19.387 -1.313 1.167 104 HA SER 10 HA SER 10 19.315 -0.026 3.810 105 HB2 SER 10 HB2 SER 10 17.356 0.615 1.598 106 HB3 SER 10 HB1 SER 10 17.361 1.285 3.227 107 HG SER 10 HG SER 10 18.973 2.556 2.701 108 H HIS 11 HN HIS 11 19.213 -2.797 2.960 109 HA HIS 11 HA HIS 11 16.501 -3.719 3.049 110 HB2 HIS 11 HB2 HIS 11 17.468 -5.930 3.202 111 HB3 HIS 11 HB1 HIS 11 18.399 -4.995 2.033 112 HD2 HIS 11 HD2 HIS 11 20.043 -3.400 4.679 113 HE1 HIS 11 HE1 HIS 11 21.682 -7.268 5.092 114 HE2 HIS 11 HE2 HIS 11 21.963 -4.826 5.726 115 H LYS 12 HN LYS 12 18.560 -2.447 5.377 116 HA LYS 12 HA LYS 12 16.759 -3.253 7.513 117 HB2 LYS 12 HB2 LYS 12 19.131 -4.713 7.096 118 HB3 LYS 12 HB1 LYS 12 19.452 -3.652 8.469 119 HG2 LYS 12 HG2 LYS 12 17.375 -4.433 9.557 120 HG3 LYS 12 HG1 LYS 12 17.066 -5.504 8.191 121 HD2 LYS 12 HD2 LYS 12 19.674 -6.126 8.894 122 HD3 LYS 12 HD1 LYS 12 18.894 -5.854 10.453 123 HE2 LYS 12 HE2 LYS 12 18.637 -8.200 9.824 124 HE3 LYS 12 HE1 LYS 12 17.064 -7.406 9.768 125 HZ1 LYS 12 HZ1 LYS 12 18.128 -7.020 7.278 126 HZ2 LYS 12 HZ2 LYS 12 16.922 -8.143 7.695 127 HZ3 LYS 12 HZ3 LYS 12 18.554 -8.617 7.658 128 H GLY 13 HN GLY 13 18.142 -0.882 5.981 129 HA2 GLY 13 HA2 GLY 13 18.505 0.751 8.414 130 HA3 GLY 13 HA1 GLY 13 19.694 0.835 7.117 131 HA PRO 14 HA PRO 14 15.311 2.382 5.351 132 HB2 PRO 14 HB2 PRO 14 14.414 3.376 8.028 133 HB3 PRO 14 HB1 PRO 14 13.450 2.744 6.678 134 HG2 PRO 14 HG2 PRO 14 13.939 1.257 8.818 135 HG3 PRO 14 HG1 PRO 14 13.920 0.553 7.192 136 HD2 PRO 14 HD2 PRO 14 16.252 1.137 8.960 137 HD3 PRO 14 HD1 PRO 14 16.050 -0.141 7.740 138 H MET 15 HN MET 15 16.382 4.137 8.279 139 HA MET 15 HA MET 15 16.243 6.710 7.255 140 HB2 MET 15 HB2 MET 15 18.546 6.460 8.991 141 HB3 MET 15 HB1 MET 15 17.005 7.259 9.297 142 HG2 MET 15 HG2 MET 15 17.266 5.516 10.941 143 HG3 MET 15 HG1 MET 15 16.020 4.996 9.809 144 HE1 MET 15 HE1 MET 15 18.929 2.308 11.264 145 HE2 MET 15 HE2 MET 15 17.389 3.016 11.743 146 HE3 MET 15 HE3 MET 15 18.854 3.996 11.788 147 HA PRO 16 HA PRO 16 19.543 7.544 4.454 148 HB2 PRO 16 HB2 PRO 16 21.045 9.091 6.522 149 HB3 PRO 16 HB1 PRO 16 20.567 9.570 4.882 150 HG2 PRO 16 HG2 PRO 16 19.300 10.491 7.031 151 HG3 PRO 16 HG1 PRO 16 18.439 10.131 5.524 152 HD2 PRO 16 HD2 PRO 16 18.457 8.618 8.089 153 HD3 PRO 16 HD1 PRO 16 17.177 8.755 6.864 154 H PHE 17 HN PHE 17 20.628 6.726 7.718 155 HA PHE 17 HA PHE 17 23.212 5.799 6.964 156 HB2 PHE 17 HB2 PHE 17 22.128 4.594 9.379 157 HB3 PHE 17 HB1 PHE 17 23.510 5.671 9.188 158 HD1 PHE 17 HD2 PHE 17 22.617 8.161 8.290 159 HD2 PHE 17 HD1 PHE 17 20.517 5.420 10.848 160 HE1 PHE 17 HE2 PHE 17 21.282 10.037 9.207 161 HE2 PHE 17 HE1 PHE 17 19.185 7.297 11.764 162 HZ PHE 17 HZ PHE 17 19.565 9.606 10.944 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 11.346 2.128 -13.155 2 H2 LYS 1 HT2 LYS 1 12.634 2.910 -12.371 3 H3 LYS 1 HT3 LYS 1 11.747 3.723 -13.570 4 HA LYS 1 HA LYS 1 11.278 4.217 -11.092 5 HB2 LYS 1 HB2 LYS 1 9.914 4.614 -13.411 6 HB3 LYS 1 HB1 LYS 1 8.752 3.624 -12.533 7 HG2 LYS 1 HG2 LYS 1 10.047 6.156 -11.464 8 HG3 LYS 1 HG1 LYS 1 8.416 6.057 -12.119 9 HD2 LYS 1 HD2 LYS 1 9.427 4.514 -9.707 10 HD3 LYS 1 HD1 LYS 1 8.408 5.948 -9.645 11 HE2 LYS 1 HE2 LYS 1 6.887 4.498 -11.289 12 HE3 LYS 1 HE1 LYS 1 7.710 3.165 -10.478 13 HZ1 LYS 1 HZ1 LYS 1 6.141 3.448 -8.932 14 HZ2 LYS 1 HZ2 LYS 1 5.745 5.014 -9.456 15 HZ3 LYS 1 HZ3 LYS 1 7.071 4.771 -8.422 16 H PHE 2 HN PHE 2 11.450 2.793 -9.431 17 HA PHE 2 HA PHE 2 9.269 0.896 -9.062 18 HB2 PHE 2 HB2 PHE 2 11.547 -0.568 -8.288 19 HB3 PHE 2 HB1 PHE 2 10.454 -0.918 -9.626 20 HD1 PHE 2 HD2 PHE 2 10.946 -0.081 -11.911 21 HD2 PHE 2 HD1 PHE 2 13.707 0.444 -8.662 22 HE1 PHE 2 HE2 PHE 2 12.749 0.452 -13.529 23 HE2 PHE 2 HE1 PHE 2 15.510 0.976 -10.279 24 HZ PHE 2 HZ PHE 2 15.030 0.981 -12.713 25 H ARG 3 HN ARG 3 12.471 1.156 -7.548 26 HA ARG 3 HA ARG 3 11.146 2.058 -5.058 27 HB2 ARG 3 HB2 ARG 3 13.487 0.166 -5.370 28 HB3 ARG 3 HB1 ARG 3 12.869 0.763 -3.831 29 HG2 ARG 3 HG2 ARG 3 11.217 -0.776 -5.860 30 HG3 ARG 3 HG1 ARG 3 11.980 -1.504 -4.448 31 HD2 ARG 3 HD2 ARG 3 10.007 -1.044 -3.420 32 HD3 ARG 3 HD1 ARG 3 10.641 0.594 -3.300 33 HE ARG 3 HE ARG 3 9.379 0.305 -5.803 34 HH11 ARG 3 HH21 ARG 3 8.668 0.363 -2.415 35 HH12 ARG 3 HH22 ARG 3 7.074 1.003 -2.622 36 HH21 ARG 3 HH11 ARG 3 7.288 1.146 -6.080 37 HH22 ARG 3 HH12 ARG 3 6.291 1.446 -4.696 38 H ARG 4 HN ARG 4 14.162 2.033 -6.936 39 HA ARG 4 HA ARG 4 15.921 3.511 -7.024 40 HB2 ARG 4 HB2 ARG 4 13.570 5.280 -6.413 41 HB3 ARG 4 HB1 ARG 4 15.195 5.958 -6.507 42 HG2 ARG 4 HG2 ARG 4 14.043 6.077 -8.693 43 HG3 ARG 4 HG1 ARG 4 15.463 5.033 -8.771 44 HD2 ARG 4 HD2 ARG 4 13.322 4.124 -9.847 45 HD3 ARG 4 HD1 ARG 4 14.151 3.059 -8.716 46 HE ARG 4 HE ARG 4 12.271 3.158 -7.382 47 HH11 ARG 4 HH21 ARG 4 12.411 5.921 -9.462 48 HH12 ARG 4 HH22 ARG 4 10.881 6.551 -8.953 49 HH21 ARG 4 HH11 ARG 4 10.263 3.979 -6.713 50 HH22 ARG 4 HH12 ARG 4 9.665 5.453 -7.397 51 H GLN 5 HN GLN 5 14.690 2.442 -4.263 52 HA GLN 5 HA GLN 5 16.169 4.223 -2.460 53 HB2 GLN 5 HB2 GLN 5 14.941 3.296 -0.709 54 HB3 GLN 5 HB1 GLN 5 13.783 3.245 -2.039 55 HG2 GLN 5 HG2 GLN 5 14.797 0.879 -2.497 56 HG3 GLN 5 HG1 GLN 5 15.375 0.995 -0.836 57 HE21 GLN 5 HE21 GLN 5 12.816 2.763 -0.347 58 HE22 GLN 5 HE22 GLN 5 11.602 1.599 -0.119 59 H ARG 6 HN ARG 6 16.805 1.568 -4.330 60 HA ARG 6 HA ARG 6 18.438 -0.048 -4.338 61 HB2 ARG 6 HB2 ARG 6 19.587 2.275 -2.910 62 HB3 ARG 6 HB1 ARG 6 20.436 0.746 -2.687 63 HG2 ARG 6 HG2 ARG 6 21.285 2.021 -4.651 64 HG3 ARG 6 HG1 ARG 6 20.620 0.451 -5.102 65 HD2 ARG 6 HD2 ARG 6 18.692 2.700 -5.077 66 HD3 ARG 6 HD1 ARG 6 19.929 2.773 -6.327 67 HE ARG 6 HE ARG 6 18.646 0.192 -6.135 68 HH11 ARG 6 HH21 ARG 6 18.515 3.396 -7.434 69 HH12 ARG 6 HH22 ARG 6 17.529 2.956 -8.788 70 HH21 ARG 6 HH11 ARG 6 17.352 -0.394 -7.907 71 HH22 ARG 6 HH12 ARG 6 16.870 0.810 -9.055 72 HA PRO 7 HA PRO 7 16.621 -1.809 -0.404 73 HB2 PRO 7 HB2 PRO 7 16.603 -4.165 -2.229 74 HB3 PRO 7 HB1 PRO 7 15.332 -3.569 -1.144 75 HG2 PRO 7 HG2 PRO 7 15.182 -3.246 -3.786 76 HG3 PRO 7 HG1 PRO 7 14.579 -2.020 -2.658 77 HD2 PRO 7 HD2 PRO 7 17.066 -1.993 -4.317 78 HD3 PRO 7 HD1 PRO 7 16.027 -0.639 -3.816 79 H ARG 8 HN ARG 8 19.276 -2.452 -2.481 80 HA ARG 8 HA ARG 8 20.503 -4.656 -1.265 81 HB2 ARG 8 HB2 ARG 8 21.741 -2.237 -2.600 82 HB3 ARG 8 HB1 ARG 8 22.619 -3.710 -2.190 83 HG2 ARG 8 HG2 ARG 8 21.935 -4.637 -4.121 84 HG3 ARG 8 HG1 ARG 8 20.263 -4.500 -3.578 85 HD2 ARG 8 HD2 ARG 8 20.691 -3.348 -5.757 86 HD3 ARG 8 HD1 ARG 8 20.079 -2.270 -4.506 87 HE ARG 8 HE ARG 8 22.765 -1.997 -4.256 88 HH11 ARG 8 HH21 ARG 8 20.585 -1.895 -6.944 89 HH12 ARG 8 HH22 ARG 8 21.550 -0.786 -7.857 90 HH21 ARG 8 HH11 ARG 8 24.034 -0.547 -5.452 91 HH22 ARG 8 HH12 ARG 8 23.501 -0.021 -7.014 92 H LEU 9 HN LEU 9 20.284 -1.318 -0.277 93 HA LEU 9 HA LEU 9 21.763 -1.996 2.190 94 HB2 LEU 9 HB2 LEU 9 22.714 0.286 2.188 95 HB3 LEU 9 HB1 LEU 9 23.237 -0.643 0.782 96 HG LEU 9 HG LEU 9 20.791 0.627 0.082 97 HD11 LEU 9 HD11 LEU 9 21.174 2.203 1.916 98 HD12 LEU 9 HD12 LEU 9 21.456 3.010 0.374 99 HD13 LEU 9 HD13 LEU 9 22.823 2.485 1.358 100 HD21 LEU 9 HD21 LEU 9 22.606 0.039 -1.463 101 HD22 LEU 9 HD22 LEU 9 23.676 1.196 -0.673 102 HD23 LEU 9 HD23 LEU 9 22.268 1.767 -1.567 103 H SER 10 HN SER 10 18.872 -1.229 0.930 104 HA SER 10 HA SER 10 18.073 0.691 2.997 105 HB2 SER 10 HB2 SER 10 17.286 0.311 0.356 106 HB3 SER 10 HB1 SER 10 15.941 -0.329 1.296 107 HG SER 10 HG SER 10 17.055 2.255 1.258 108 H HIS 11 HN HIS 11 18.595 -2.471 3.008 109 HA HIS 11 HA HIS 11 16.280 -3.045 4.762 110 HB2 HIS 11 HB2 HIS 11 16.096 -5.221 3.921 111 HB3 HIS 11 HB1 HIS 11 16.405 -4.264 2.473 112 HD2 HIS 11 HD2 HIS 11 19.668 -4.034 2.618 113 HE1 HIS 11 HE1 HIS 11 19.631 -8.245 2.921 114 HE2 HIS 11 HE2 HIS 11 21.076 -6.222 2.399 115 H LYS 12 HN LYS 12 19.638 -2.809 4.433 116 HA LYS 12 HA LYS 12 20.078 -3.582 7.161 117 HB2 LYS 12 HB2 LYS 12 20.403 -5.580 5.103 118 HB3 LYS 12 HB1 LYS 12 21.959 -5.221 5.853 119 HG2 LYS 12 HG2 LYS 12 21.100 -5.701 8.051 120 HG3 LYS 12 HG1 LYS 12 19.447 -5.804 7.444 121 HD2 LYS 12 HD2 LYS 12 20.448 -8.050 7.811 122 HD3 LYS 12 HD1 LYS 12 20.019 -7.779 6.122 123 HE2 LYS 12 HE2 LYS 12 22.784 -7.085 7.068 124 HE3 LYS 12 HE1 LYS 12 22.383 -8.767 6.720 125 HZ1 LYS 12 HZ1 LYS 12 23.098 -6.846 4.898 126 HZ2 LYS 12 HZ2 LYS 12 21.421 -7.021 4.689 127 HZ3 LYS 12 HZ3 LYS 12 22.442 -8.371 4.551 128 H GLY 13 HN GLY 13 22.201 -3.782 4.312 129 HA2 GLY 13 HA2 GLY 13 23.684 -2.063 3.574 130 HA3 GLY 13 HA1 GLY 13 23.537 -1.299 5.153 131 HA PRO 14 HA PRO 14 26.306 -5.410 5.590 132 HB2 PRO 14 HB2 PRO 14 27.389 -5.137 2.812 133 HB3 PRO 14 HB1 PRO 14 27.119 -6.602 3.778 134 HG2 PRO 14 HG2 PRO 14 25.456 -5.933 1.825 135 HG3 PRO 14 HG1 PRO 14 24.862 -6.636 3.340 136 HD2 PRO 14 HD2 PRO 14 24.687 -3.813 2.384 137 HD3 PRO 14 HD1 PRO 14 23.571 -4.725 3.426 138 H MET 15 HN MET 15 28.713 -5.425 5.799 139 HA MET 15 HA MET 15 29.684 -2.762 6.293 140 HB2 MET 15 HB2 MET 15 31.846 -4.439 6.649 141 HB3 MET 15 HB1 MET 15 30.683 -3.995 7.898 142 HG2 MET 15 HG2 MET 15 30.250 -6.335 6.031 143 HG3 MET 15 HG1 MET 15 31.075 -6.496 7.580 144 HE1 MET 15 HE1 MET 15 29.572 -8.240 8.137 145 HE2 MET 15 HE2 MET 15 28.107 -7.974 9.078 146 HE3 MET 15 HE3 MET 15 29.641 -7.333 9.655 147 HA PRO 16 HA PRO 16 32.022 -1.689 2.706 148 HB2 PRO 16 HB2 PRO 16 34.490 -2.071 4.364 149 HB3 PRO 16 HB1 PRO 16 34.046 -0.715 3.309 150 HG2 PRO 16 HG2 PRO 16 33.841 -0.566 5.957 151 HG3 PRO 16 HG1 PRO 16 32.680 0.229 4.881 152 HD2 PRO 16 HD2 PRO 16 32.309 -2.148 6.601 153 HD3 PRO 16 HD1 PRO 16 31.100 -1.019 5.953 154 H PHE 17 HN PHE 17 33.330 -4.343 4.648 155 HA PHE 17 HA PHE 17 34.793 -5.584 2.552 156 HB2 PHE 17 HB2 PHE 17 33.881 -7.379 4.655 157 HB3 PHE 17 HB1 PHE 17 35.522 -6.907 4.217 158 HD1 PHE 17 HD1 PHE 17 35.814 -4.151 4.675 159 HD2 PHE 17 HD2 PHE 17 33.383 -6.920 6.886 160 HE1 PHE 17 HE1 PHE 17 35.920 -2.665 6.655 161 HE2 PHE 17 HE2 PHE 17 33.489 -5.432 8.865 162 HZ PHE 17 HZ PHE 17 34.757 -3.304 8.750 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 9.785 7.971 -13.072 2 H2 LYS 1 HT2 LYS 1 11.296 8.248 -13.798 3 H3 LYS 1 HT3 LYS 1 10.344 9.558 -13.285 4 HA LYS 1 HA LYS 1 11.666 7.536 -11.563 5 HB2 LYS 1 HB2 LYS 1 13.167 9.272 -12.443 6 HB3 LYS 1 HB1 LYS 1 12.054 10.526 -11.897 7 HG2 LYS 1 HG2 LYS 1 12.765 8.629 -9.779 8 HG3 LYS 1 HG1 LYS 1 14.157 9.505 -10.416 9 HD2 LYS 1 HD2 LYS 1 13.158 11.627 -9.939 10 HD3 LYS 1 HD1 LYS 1 11.592 10.887 -9.603 11 HE2 LYS 1 HE2 LYS 1 12.488 9.780 -7.626 12 HE3 LYS 1 HE1 LYS 1 14.106 10.381 -7.987 13 HZ1 LYS 1 HZ1 LYS 1 11.794 11.794 -6.909 14 HZ2 LYS 1 HZ2 LYS 1 12.793 12.660 -7.976 15 HZ3 LYS 1 HZ3 LYS 1 13.442 11.985 -6.558 16 H PHE 2 HN PHE 2 11.122 7.591 -9.386 17 HA PHE 2 HA PHE 2 8.950 9.405 -8.569 18 HB2 PHE 2 HB2 PHE 2 8.528 6.852 -7.353 19 HB3 PHE 2 HB1 PHE 2 7.450 7.752 -8.422 20 HD1 PHE 2 HD2 PHE 2 7.745 7.535 -10.934 21 HD2 PHE 2 HD1 PHE 2 9.719 4.947 -8.130 22 HE1 PHE 2 HE2 PHE 2 8.170 5.897 -12.746 23 HE2 PHE 2 HE1 PHE 2 10.144 3.309 -9.943 24 HZ PHE 2 HZ PHE 2 9.371 3.784 -12.250 25 H ARG 3 HN ARG 3 10.628 6.611 -7.121 26 HA ARG 3 HA ARG 3 11.806 8.415 -5.112 27 HB2 ARG 3 HB2 ARG 3 10.395 5.830 -4.418 28 HB3 ARG 3 HB1 ARG 3 11.128 6.974 -3.292 29 HG2 ARG 3 HG2 ARG 3 9.527 8.709 -4.000 30 HG3 ARG 3 HG1 ARG 3 8.793 7.574 -5.135 31 HD2 ARG 3 HD2 ARG 3 9.032 6.834 -2.233 32 HD3 ARG 3 HD1 ARG 3 7.725 7.892 -2.759 33 HE ARG 3 HE ARG 3 7.802 5.647 -4.462 34 HH11 ARG 3 HH21 ARG 3 7.133 6.520 -1.180 35 HH12 ARG 3 HH22 ARG 3 5.992 5.242 -0.930 36 HH21 ARG 3 HH11 ARG 3 6.306 3.970 -4.140 37 HH22 ARG 3 HH12 ARG 3 5.523 3.799 -2.605 38 H ARG 4 HN ARG 4 11.745 5.254 -6.675 39 HA ARG 4 HA ARG 4 13.405 3.730 -7.107 40 HB2 ARG 4 HB2 ARG 4 15.396 5.873 -6.372 41 HB3 ARG 4 HB1 ARG 4 15.589 4.545 -7.514 42 HG2 ARG 4 HG2 ARG 4 13.844 6.997 -7.819 43 HG3 ARG 4 HG1 ARG 4 15.214 6.520 -8.821 44 HD2 ARG 4 HD2 ARG 4 12.489 5.241 -8.653 45 HD3 ARG 4 HD1 ARG 4 13.305 5.889 -10.071 46 HE ARG 4 HE ARG 4 14.727 3.696 -8.849 47 HH11 ARG 4 HH21 ARG 4 12.188 4.623 -11.010 48 HH12 ARG 4 HH22 ARG 4 12.256 3.161 -11.934 49 HH21 ARG 4 HH11 ARG 4 14.823 1.779 -10.059 50 HH22 ARG 4 HH12 ARG 4 13.746 1.551 -11.396 51 H GLN 5 HN GLN 5 13.081 2.293 -5.467 52 HA GLN 5 HA GLN 5 14.501 2.760 -2.925 53 HB2 GLN 5 HB2 GLN 5 13.045 1.005 -2.006 54 HB3 GLN 5 HB1 GLN 5 12.095 2.304 -2.728 55 HG2 GLN 5 HG2 GLN 5 12.202 0.829 -4.889 56 HG3 GLN 5 HG1 GLN 5 12.586 -0.473 -3.764 57 HE21 GLN 5 HE21 GLN 5 10.050 1.781 -4.770 58 HE22 GLN 5 HE22 GLN 5 8.804 1.043 -3.884 59 H ARG 6 HN ARG 6 16.370 1.752 -2.643 60 HA ARG 6 HA ARG 6 16.840 -0.815 -4.043 61 HB2 ARG 6 HB2 ARG 6 18.426 1.656 -3.976 62 HB3 ARG 6 HB1 ARG 6 19.352 0.200 -3.611 63 HG2 ARG 6 HG2 ARG 6 19.318 0.670 -6.043 64 HG3 ARG 6 HG1 ARG 6 18.533 -0.863 -5.666 65 HD2 ARG 6 HD2 ARG 6 16.450 -0.091 -6.230 66 HD3 ARG 6 HD1 ARG 6 16.792 1.541 -5.663 67 HE ARG 6 HE ARG 6 17.499 2.074 -7.800 68 HH11 ARG 6 HH21 ARG 6 17.357 -1.354 -7.366 69 HH12 ARG 6 HH22 ARG 6 17.667 -1.716 -9.031 70 HH21 ARG 6 HH11 ARG 6 17.909 1.608 -9.985 71 HH22 ARG 6 HH12 ARG 6 17.981 -0.040 -10.514 72 HA PRO 7 HA PRO 7 16.958 -1.523 0.559 73 HB2 PRO 7 HB2 PRO 7 16.501 -4.276 -0.478 74 HB3 PRO 7 HB1 PRO 7 15.685 -3.417 0.841 75 HG2 PRO 7 HG2 PRO 7 14.505 -3.810 -1.516 76 HG3 PRO 7 HG1 PRO 7 14.248 -2.330 -0.576 77 HD2 PRO 7 HD2 PRO 7 15.892 -2.733 -3.039 78 HD3 PRO 7 HD1 PRO 7 14.985 -1.300 -2.507 79 H ARG 8 HN ARG 8 18.628 -2.906 -2.166 80 HA ARG 8 HA ARG 8 20.412 -4.687 -1.120 81 HB2 ARG 8 HB2 ARG 8 20.930 -2.477 -3.117 82 HB3 ARG 8 HB1 ARG 8 22.050 -3.803 -2.807 83 HG2 ARG 8 HG2 ARG 8 20.870 -5.173 -4.146 84 HG3 ARG 8 HG1 ARG 8 19.403 -4.868 -3.216 85 HD2 ARG 8 HD2 ARG 8 19.273 -4.235 -5.667 86 HD3 ARG 8 HD1 ARG 8 18.856 -2.948 -4.539 87 HE ARG 8 HE ARG 8 21.531 -2.591 -4.978 88 HH11 ARG 8 HH21 ARG 8 18.728 -2.916 -6.983 89 HH12 ARG 8 HH22 ARG 8 19.353 -1.919 -8.252 90 HH21 ARG 8 HH11 ARG 8 22.355 -1.284 -6.641 91 HH22 ARG 8 HH12 ARG 8 21.405 -0.995 -8.060 92 H LEU 9 HN LEU 9 20.251 -1.268 -0.535 93 HA LEU 9 HA LEU 9 22.631 -1.478 1.217 94 HB2 LEU 9 HB2 LEU 9 23.058 0.904 0.773 95 HB3 LEU 9 HB1 LEU 9 23.108 -0.042 -0.714 96 HG LEU 9 HG LEU 9 20.407 0.766 -0.315 97 HD11 LEU 9 HD11 LEU 9 21.291 2.527 1.166 98 HD12 LEU 9 HD12 LEU 9 20.672 3.223 -0.333 99 HD13 LEU 9 HD13 LEU 9 22.411 3.033 -0.100 100 HD21 LEU 9 HD21 LEU 9 20.845 1.989 -2.449 101 HD22 LEU 9 HD22 LEU 9 21.450 0.333 -2.483 102 HD23 LEU 9 HD23 LEU 9 22.568 1.675 -2.241 103 H SER 10 HN SER 10 19.383 -1.324 1.237 104 HA SER 10 HA SER 10 19.357 -0.052 3.883 105 HB2 SER 10 HB2 SER 10 17.510 0.670 1.600 106 HB3 SER 10 HB1 SER 10 17.219 1.113 3.281 107 HG SER 10 HG SER 10 19.483 1.788 1.697 108 H HIS 11 HN HIS 11 19.217 -2.812 2.848 109 HA HIS 11 HA HIS 11 16.555 -3.783 2.990 110 HB2 HIS 11 HB2 HIS 11 17.553 -5.968 3.128 111 HB3 HIS 11 HB1 HIS 11 18.528 -5.005 2.019 112 HD2 HIS 11 HD2 HIS 11 20.099 -3.411 4.655 113 HE1 HIS 11 HE1 HIS 11 21.629 -7.296 5.285 114 HE2 HIS 11 HE2 HIS 11 21.943 -4.836 5.834 115 H LYS 12 HN LYS 12 18.648 -2.566 5.359 116 HA LYS 12 HA LYS 12 16.806 -2.874 7.464 117 HB2 LYS 12 HB2 LYS 12 18.422 -5.191 6.989 118 HB3 LYS 12 HB1 LYS 12 18.908 -4.468 8.523 119 HG2 LYS 12 HG2 LYS 12 16.612 -4.490 9.321 120 HG3 LYS 12 HG1 LYS 12 16.037 -5.069 7.757 121 HD2 LYS 12 HD2 LYS 12 17.499 -7.100 8.061 122 HD3 LYS 12 HD1 LYS 12 17.828 -6.546 9.702 123 HE2 LYS 12 HE2 LYS 12 15.378 -7.762 8.582 124 HE3 LYS 12 HE1 LYS 12 15.991 -7.784 10.235 125 HZ1 LYS 12 HZ1 LYS 12 15.323 -5.373 10.330 126 HZ2 LYS 12 HZ2 LYS 12 14.047 -6.494 10.280 127 HZ3 LYS 12 HZ3 LYS 12 14.478 -5.629 8.882 128 H GLY 13 HN GLY 13 17.306 -0.750 7.882 129 HA2 GLY 13 HA2 GLY 13 19.507 -0.237 9.610 130 HA3 GLY 13 HA1 GLY 13 19.811 0.444 8.016 131 HA PRO 14 HA PRO 14 17.256 4.003 8.421 132 HB2 PRO 14 HB2 PRO 14 14.981 2.665 7.005 133 HB3 PRO 14 HB1 PRO 14 15.712 4.257 6.711 134 HG2 PRO 14 HG2 PRO 14 16.241 2.198 5.128 135 HG3 PRO 14 HG1 PRO 14 17.495 3.373 5.561 136 HD2 PRO 14 HD2 PRO 14 17.143 0.569 6.512 137 HD3 PRO 14 HD1 PRO 14 18.632 1.521 6.319 138 H MET 15 HN MET 15 15.284 4.883 9.467 139 HA MET 15 HA MET 15 13.864 2.935 11.161 140 HB2 MET 15 HB2 MET 15 14.299 5.413 12.582 141 HB3 MET 15 HB1 MET 15 14.710 3.768 13.067 142 HG2 MET 15 HG2 MET 15 16.758 5.045 12.970 143 HG3 MET 15 HG1 MET 15 16.757 3.928 11.607 144 HE1 MET 15 HE1 MET 15 18.577 7.260 10.666 145 HE2 MET 15 HE2 MET 15 18.627 5.952 11.845 146 HE3 MET 15 HE3 MET 15 17.898 7.495 12.283 147 HA PRO 16 HA PRO 16 10.047 5.019 10.451 148 HB2 PRO 16 HB2 PRO 16 10.048 6.134 13.224 149 HB3 PRO 16 HB1 PRO 16 8.783 5.222 12.377 150 HG2 PRO 16 HG2 PRO 16 10.302 4.098 14.250 151 HG3 PRO 16 HG1 PRO 16 9.762 3.198 12.822 152 HD2 PRO 16 HD2 PRO 16 12.467 4.256 13.467 153 HD3 PRO 16 HD1 PRO 16 12.005 2.847 12.486 154 H PHE 17 HN PHE 17 12.396 6.939 12.270 155 HA PHE 17 HA PHE 17 11.346 9.482 11.536 156 HB2 PHE 17 HB2 PHE 17 14.187 9.462 12.140 157 HB3 PHE 17 HB1 PHE 17 12.861 10.221 13.019 158 HD1 PHE 17 HD1 PHE 17 11.171 8.255 14.035 159 HD2 PHE 17 HD2 PHE 17 15.415 7.958 13.429 160 HE1 PHE 17 HE1 PHE 17 11.295 6.481 15.763 161 HE2 PHE 17 HE2 PHE 17 15.538 6.185 15.156 162 HZ PHE 17 HZ PHE 17 13.478 5.446 16.323 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 15.845 8.603 -14.010 2 H2 LYS 1 HT2 LYS 1 14.666 8.930 -15.189 3 H3 LYS 1 HT3 LYS 1 14.772 7.383 -14.494 4 HA LYS 1 HA LYS 1 14.449 8.920 -12.314 5 HB2 LYS 1 HB2 LYS 1 14.059 10.917 -13.673 6 HB3 LYS 1 HB1 LYS 1 12.809 10.075 -14.590 7 HG2 LYS 1 HG2 LYS 1 12.370 9.927 -11.700 8 HG3 LYS 1 HG1 LYS 1 12.386 11.586 -12.301 9 HD2 LYS 1 HD2 LYS 1 10.644 11.133 -13.876 10 HD3 LYS 1 HD1 LYS 1 10.779 9.392 -13.625 11 HE2 LYS 1 HE2 LYS 1 9.702 9.464 -11.567 12 HE3 LYS 1 HE1 LYS 1 10.152 11.144 -11.275 13 HZ1 LYS 1 HZ1 LYS 1 7.813 10.965 -11.801 14 HZ2 LYS 1 HZ2 LYS 1 8.169 10.191 -13.271 15 HZ3 LYS 1 HZ3 LYS 1 8.619 11.811 -13.031 16 H PHE 2 HN PHE 2 13.319 7.478 -11.180 17 HA PHE 2 HA PHE 2 10.759 6.516 -11.999 18 HB2 PHE 2 HB2 PHE 2 12.722 5.118 -13.218 19 HB3 PHE 2 HB1 PHE 2 12.603 4.215 -11.709 20 HD1 PHE 2 HD1 PHE 2 10.383 5.762 -14.310 21 HD2 PHE 2 HD2 PHE 2 10.998 2.522 -11.556 22 HE1 PHE 2 HE1 PHE 2 8.315 4.668 -15.134 23 HE2 PHE 2 HE2 PHE 2 8.931 1.430 -12.380 24 HZ PHE 2 HZ PHE 2 7.589 2.502 -14.169 25 H ARG 3 HN ARG 3 11.000 4.019 -10.501 26 HA ARG 3 HA ARG 3 10.383 4.967 -7.917 27 HB2 ARG 3 HB2 ARG 3 11.201 2.181 -8.776 28 HB3 ARG 3 HB1 ARG 3 10.395 2.601 -7.263 29 HG2 ARG 3 HG2 ARG 3 8.439 3.391 -8.449 30 HG3 ARG 3 HG1 ARG 3 9.251 3.202 -10.004 31 HD2 ARG 3 HD2 ARG 3 8.887 0.868 -8.131 32 HD3 ARG 3 HD1 ARG 3 7.629 1.330 -9.276 33 HE ARG 3 HE ARG 3 10.077 1.125 -10.661 34 HH11 ARG 3 HH21 ARG 3 7.757 -0.817 -8.980 35 HH12 ARG 3 HH22 ARG 3 8.070 -2.242 -9.913 36 HH21 ARG 3 HH11 ARG 3 10.492 -0.740 -11.888 37 HH22 ARG 3 HH12 ARG 3 9.618 -2.198 -11.559 38 H ARG 4 HN ARG 4 13.234 3.137 -9.047 39 HA ARG 4 HA ARG 4 15.263 2.767 -8.002 40 HB2 ARG 4 HB2 ARG 4 15.009 5.338 -8.949 41 HB3 ARG 4 HB1 ARG 4 15.559 5.604 -7.298 42 HG2 ARG 4 HG2 ARG 4 17.565 5.383 -8.507 43 HG3 ARG 4 HG1 ARG 4 17.333 3.780 -7.815 44 HD2 ARG 4 HD2 ARG 4 17.254 4.645 -10.632 45 HD3 ARG 4 HD1 ARG 4 17.628 3.065 -9.952 46 HE ARG 4 HE ARG 4 14.859 3.585 -9.670 47 HH11 ARG 4 HH21 ARG 4 17.288 2.900 -12.037 48 HH12 ARG 4 HH22 ARG 4 16.197 2.110 -13.124 49 HH21 ARG 4 HH11 ARG 4 13.423 2.549 -11.092 50 HH22 ARG 4 HH12 ARG 4 14.011 1.911 -12.591 51 H GLN 5 HN GLN 5 14.846 1.601 -6.169 52 HA GLN 5 HA GLN 5 14.375 3.105 -3.674 53 HB2 GLN 5 HB2 GLN 5 14.188 0.165 -3.657 54 HB3 GLN 5 HB1 GLN 5 13.107 1.366 -2.950 55 HG2 GLN 5 HG2 GLN 5 12.420 1.901 -5.376 56 HG3 GLN 5 HG1 GLN 5 13.214 0.385 -5.801 57 HE21 GLN 5 HE21 GLN 5 10.213 1.397 -5.483 58 HE22 GLN 5 HE22 GLN 5 9.490 0.099 -4.663 59 H ARG 6 HN ARG 6 16.323 0.552 -5.164 60 HA ARG 6 HA ARG 6 18.400 -0.276 -4.667 61 HB2 ARG 6 HB2 ARG 6 18.806 2.178 -2.960 62 HB3 ARG 6 HB1 ARG 6 20.025 1.226 -3.806 63 HG2 ARG 6 HG2 ARG 6 17.874 2.949 -5.070 64 HG3 ARG 6 HG1 ARG 6 19.613 3.249 -5.084 65 HD2 ARG 6 HD2 ARG 6 19.768 0.898 -6.197 66 HD3 ARG 6 HD1 ARG 6 18.055 1.124 -6.540 67 HE ARG 6 HE ARG 6 19.141 3.429 -7.453 68 HH11 ARG 6 HH21 ARG 6 19.933 0.086 -7.857 69 HH12 ARG 6 HH22 ARG 6 20.597 0.293 -9.445 70 HH21 ARG 6 HH11 ARG 6 20.011 3.710 -9.532 71 HH22 ARG 6 HH12 ARG 6 20.641 2.344 -10.392 72 HA PRO 7 HA PRO 7 16.883 -1.526 -0.442 73 HB2 PRO 7 HB2 PRO 7 16.120 -4.058 -1.033 74 HB3 PRO 7 HB1 PRO 7 15.058 -2.661 -1.296 75 HG2 PRO 7 HG2 PRO 7 16.686 -4.191 -3.257 76 HG3 PRO 7 HG1 PRO 7 15.060 -3.508 -3.424 77 HD2 PRO 7 HD2 PRO 7 17.349 -2.319 -4.421 78 HD3 PRO 7 HD1 PRO 7 15.854 -1.441 -4.035 79 H ARG 8 HN ARG 8 19.405 -2.122 -2.428 80 HA ARG 8 HA ARG 8 20.574 -4.503 -1.488 81 HB2 ARG 8 HB2 ARG 8 21.842 -1.968 -2.547 82 HB3 ARG 8 HB1 ARG 8 22.716 -3.476 -2.276 83 HG2 ARG 8 HG2 ARG 8 22.019 -4.263 -4.263 84 HG3 ARG 8 HG1 ARG 8 20.338 -4.062 -3.769 85 HD2 ARG 8 HD2 ARG 8 20.971 -2.781 -5.847 86 HD3 ARG 8 HD1 ARG 8 20.298 -1.788 -4.557 87 HE ARG 8 HE ARG 8 23.020 -1.712 -4.152 88 HH11 ARG 8 HH21 ARG 8 20.846 -1.018 -6.755 89 HH12 ARG 8 HH22 ARG 8 21.842 0.221 -7.437 90 HH21 ARG 8 HH11 ARG 8 24.330 -0.086 -5.043 91 HH22 ARG 8 HH12 ARG 8 23.814 0.750 -6.470 92 H LEU 9 HN LEU 9 20.407 -1.287 -0.140 93 HA LEU 9 HA LEU 9 21.797 -2.275 2.269 94 HB2 LEU 9 HB2 LEU 9 22.897 -0.071 2.506 95 HB3 LEU 9 HB1 LEU 9 23.407 -0.907 1.038 96 HG LEU 9 HG LEU 9 21.075 0.592 0.390 97 HD11 LEU 9 HD11 LEU 9 23.197 2.172 1.876 98 HD12 LEU 9 HD12 LEU 9 21.510 1.977 2.357 99 HD13 LEU 9 HD13 LEU 9 21.913 2.885 0.899 100 HD21 LEU 9 HD21 LEU 9 24.004 1.081 -0.246 101 HD22 LEU 9 HD22 LEU 9 22.631 1.706 -1.160 102 HD23 LEU 9 HD23 LEU 9 22.946 -0.029 -1.118 103 H SER 10 HN SER 10 19.014 -1.156 1.000 104 HA SER 10 HA SER 10 18.282 0.621 3.207 105 HB2 SER 10 HB2 SER 10 17.552 0.555 0.552 106 HB3 SER 10 HB1 SER 10 16.164 -0.185 1.346 107 HG SER 10 HG SER 10 15.779 1.639 2.402 108 H HIS 11 HN HIS 11 18.770 -2.424 3.316 109 HA HIS 11 HA HIS 11 16.271 -3.070 4.759 110 HB2 HIS 11 HB2 HIS 11 16.217 -5.232 3.887 111 HB3 HIS 11 HB1 HIS 11 16.729 -4.283 2.491 112 HD2 HIS 11 HD2 HIS 11 19.890 -4.069 2.820 113 HE1 HIS 11 HE1 HIS 11 19.912 -8.207 3.654 114 HE2 HIS 11 HE2 HIS 11 21.352 -6.227 2.980 115 H LYS 12 HN LYS 12 19.534 -2.527 4.972 116 HA LYS 12 HA LYS 12 19.649 -3.807 7.599 117 HB2 LYS 12 HB2 LYS 12 20.604 -5.362 5.760 118 HB3 LYS 12 HB1 LYS 12 21.947 -4.219 5.702 119 HG2 LYS 12 HG2 LYS 12 22.736 -5.666 7.326 120 HG3 LYS 12 HG1 LYS 12 21.860 -4.522 8.344 121 HD2 LYS 12 HD2 LYS 12 19.821 -6.139 7.841 122 HD3 LYS 12 HD1 LYS 12 21.108 -7.309 7.546 123 HE2 LYS 12 HE2 LYS 12 20.403 -7.392 9.900 124 HE3 LYS 12 HE1 LYS 12 22.063 -6.806 9.775 125 HZ1 LYS 12 HZ1 LYS 12 20.106 -5.562 11.127 126 HZ2 LYS 12 HZ2 LYS 12 20.047 -4.744 9.638 127 HZ3 LYS 12 HZ3 LYS 12 21.494 -4.794 10.527 128 H GLY 13 HN GLY 13 19.469 -1.064 6.693 129 HA2 GLY 13 HA2 GLY 13 21.958 -0.050 7.906 130 HA3 GLY 13 HA1 GLY 13 21.375 0.655 6.401 131 HA PRO 14 HA PRO 14 17.971 1.430 9.939 132 HB2 PRO 14 HB2 PRO 14 20.023 1.462 12.119 133 HB3 PRO 14 HB1 PRO 14 18.320 0.962 12.181 134 HG2 PRO 14 HG2 PRO 14 20.268 -0.836 12.125 135 HG3 PRO 14 HG1 PRO 14 18.751 -1.094 11.245 136 HD2 PRO 14 HD2 PRO 14 21.447 -0.394 10.174 137 HD3 PRO 14 HD1 PRO 14 20.141 -1.338 9.422 138 H MET 15 HN MET 15 21.290 2.583 9.845 139 HA MET 15 HA MET 15 20.679 5.229 10.784 140 HB2 MET 15 HB2 MET 15 23.078 5.430 9.426 141 HB3 MET 15 HB1 MET 15 22.899 5.051 11.139 142 HG2 MET 15 HG2 MET 15 22.831 2.929 8.982 143 HG3 MET 15 HG1 MET 15 24.317 3.420 9.788 144 HE1 MET 15 HE1 MET 15 25.155 1.814 11.771 145 HE2 MET 15 HE2 MET 15 24.671 1.115 10.229 146 HE3 MET 15 HE3 MET 15 24.197 0.328 11.731 147 HA PRO 16 HA PRO 16 19.325 7.475 7.236 148 HB2 PRO 16 HB2 PRO 16 21.965 8.891 7.278 149 HB3 PRO 16 HB1 PRO 16 20.332 9.569 7.155 150 HG2 PRO 16 HG2 PRO 16 21.717 9.627 9.427 151 HG3 PRO 16 HG1 PRO 16 19.959 9.411 9.406 152 HD2 PRO 16 HD2 PRO 16 22.076 7.447 10.048 153 HD3 PRO 16 HD1 PRO 16 20.364 7.462 10.521 154 H PHE 17 HN PHE 17 22.714 6.450 7.175 155 HA PHE 17 HA PHE 17 23.015 6.442 4.358 156 HB2 PHE 17 HB2 PHE 17 24.675 4.516 5.779 157 HB3 PHE 17 HB1 PHE 17 25.149 5.941 4.859 158 HD1 PHE 17 HD1 PHE 17 24.097 8.214 6.153 159 HD2 PHE 17 HD2 PHE 17 25.477 4.572 7.966 160 HE1 PHE 17 HE1 PHE 17 24.541 9.432 8.265 161 HE2 PHE 17 HE2 PHE 17 25.921 5.791 10.077 162 HZ PHE 17 HZ PHE 17 25.452 8.221 10.229 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 14.873 10.267 -11.744 2 H2 LYS 1 HT2 LYS 1 15.887 10.130 -10.388 3 H3 LYS 1 HT3 LYS 1 15.994 11.491 -11.399 4 HA LYS 1 HA LYS 1 14.730 11.656 -9.161 5 HB2 LYS 1 HB2 LYS 1 14.826 13.510 -10.680 6 HB3 LYS 1 HB1 LYS 1 13.789 12.691 -11.845 7 HG2 LYS 1 HG2 LYS 1 12.635 14.474 -10.465 8 HG3 LYS 1 HG1 LYS 1 11.872 12.889 -10.400 9 HD2 LYS 1 HD2 LYS 1 12.739 12.444 -8.230 10 HD3 LYS 1 HD1 LYS 1 13.913 13.755 -8.347 11 HE2 LYS 1 HE2 LYS 1 12.042 15.391 -8.389 12 HE3 LYS 1 HE1 LYS 1 10.901 14.060 -8.192 13 HZ1 LYS 1 HZ1 LYS 1 13.098 14.676 -6.296 14 HZ2 LYS 1 HZ2 LYS 1 11.874 13.516 -6.093 15 HZ3 LYS 1 HZ3 LYS 1 11.490 15.172 -6.087 16 H PHE 2 HN PHE 2 13.686 9.898 -8.286 17 HA PHE 2 HA PHE 2 10.925 9.586 -8.801 18 HB2 PHE 2 HB2 PHE 2 12.345 8.224 -10.691 19 HB3 PHE 2 HB1 PHE 2 12.180 6.990 -9.445 20 HD1 PHE 2 HD1 PHE 2 10.078 9.673 -11.030 21 HD2 PHE 2 HD2 PHE 2 10.281 5.642 -9.556 22 HE1 PHE 2 HE1 PHE 2 7.723 9.303 -11.715 23 HE2 PHE 2 HE2 PHE 2 7.927 5.274 -10.240 24 HZ PHE 2 HZ PHE 2 6.647 7.104 -11.319 25 H ARG 3 HN ARG 3 10.761 6.813 -8.000 26 HA ARG 3 HA ARG 3 10.861 7.114 -5.197 27 HB2 ARG 3 HB2 ARG 3 10.705 4.594 -6.867 28 HB3 ARG 3 HB1 ARG 3 10.375 4.691 -5.135 29 HG2 ARG 3 HG2 ARG 3 8.501 6.154 -5.490 30 HG3 ARG 3 HG1 ARG 3 8.913 6.362 -7.193 31 HD2 ARG 3 HD2 ARG 3 8.374 3.615 -6.103 32 HD3 ARG 3 HD1 ARG 3 7.031 4.668 -6.539 33 HE ARG 3 HE ARG 3 8.889 4.618 -8.668 34 HH11 ARG 3 HH21 ARG 3 6.614 2.609 -7.004 35 HH12 ARG 3 HH22 ARG 3 6.259 1.630 -8.388 36 HH21 ARG 3 HH11 ARG 3 8.428 3.338 -10.485 37 HH22 ARG 3 HH12 ARG 3 7.286 2.042 -10.358 38 H ARG 4 HN ARG 4 12.855 5.059 -7.329 39 HA ARG 4 HA ARG 4 14.847 3.969 -6.890 40 HB2 ARG 4 HB2 ARG 4 15.169 6.685 -7.196 41 HB3 ARG 4 HB1 ARG 4 16.048 6.374 -5.703 42 HG2 ARG 4 HG2 ARG 4 17.669 6.019 -7.374 43 HG3 ARG 4 HG1 ARG 4 17.122 4.391 -6.986 44 HD2 ARG 4 HD2 ARG 4 16.807 5.938 -9.473 45 HD3 ARG 4 HD1 ARG 4 16.816 4.195 -9.227 46 HE ARG 4 HE ARG 4 14.408 5.270 -8.207 47 HH11 ARG 4 HH21 ARG 4 16.091 4.688 -11.172 48 HH12 ARG 4 HH22 ARG 4 14.649 4.503 -12.111 49 HH21 ARG 4 HH11 ARG 4 12.514 5.028 -9.431 50 HH22 ARG 4 HH12 ARG 4 12.624 4.695 -11.128 51 H GLN 5 HN GLN 5 14.449 2.493 -5.293 52 HA GLN 5 HA GLN 5 14.851 3.362 -2.499 53 HB2 GLN 5 HB2 GLN 5 13.854 0.640 -3.083 54 HB3 GLN 5 HB1 GLN 5 13.333 1.792 -1.853 55 HG2 GLN 5 HG2 GLN 5 12.389 3.156 -3.853 56 HG3 GLN 5 HG1 GLN 5 12.552 1.652 -4.759 57 HE21 GLN 5 HE21 GLN 5 10.187 3.320 -3.379 58 HE22 GLN 5 HE22 GLN 5 9.259 2.079 -2.683 59 H ARG 6 HN ARG 6 15.381 0.418 -4.443 60 HA ARG 6 HA ARG 6 17.080 -1.125 -4.418 61 HB2 ARG 6 HB2 ARG 6 18.815 1.283 -3.841 62 HB3 ARG 6 HB1 ARG 6 19.310 -0.227 -4.605 63 HG2 ARG 6 HG2 ARG 6 17.280 1.730 -5.724 64 HG3 ARG 6 HG1 ARG 6 18.938 1.533 -6.295 65 HD2 ARG 6 HD2 ARG 6 18.238 -0.994 -6.545 66 HD3 ARG 6 HD1 ARG 6 16.605 -0.334 -6.571 67 HE ARG 6 HE ARG 6 17.864 1.202 -8.401 68 HH11 ARG 6 HH21 ARG 6 17.747 -2.210 -7.840 69 HH12 ARG 6 HH22 ARG 6 17.947 -2.630 -9.508 70 HH21 ARG 6 HH11 ARG 6 18.129 0.659 -10.589 71 HH22 ARG 6 HH12 ARG 6 18.163 -1.006 -11.065 72 HA PRO 7 HA PRO 7 16.951 -1.189 0.255 73 HB2 PRO 7 HB2 PRO 7 16.340 -4.029 -0.365 74 HB3 PRO 7 HB1 PRO 7 15.522 -2.916 0.748 75 HG2 PRO 7 HG2 PRO 7 14.431 -3.641 -1.580 76 HG3 PRO 7 HG1 PRO 7 14.207 -2.021 -0.898 77 HD2 PRO 7 HD2 PRO 7 15.962 -2.885 -3.163 78 HD3 PRO 7 HD1 PRO 7 15.075 -1.360 -2.939 79 H ARG 8 HN ARG 8 18.697 -2.731 -2.251 80 HA ARG 8 HA ARG 8 20.307 -4.608 -1.113 81 HB2 ARG 8 HB2 ARG 8 21.487 -2.407 -2.804 82 HB3 ARG 8 HB1 ARG 8 21.941 -4.110 -2.753 83 HG2 ARG 8 HG2 ARG 8 19.407 -2.911 -3.898 84 HG3 ARG 8 HG1 ARG 8 20.657 -3.810 -4.757 85 HD2 ARG 8 HD2 ARG 8 18.638 -4.853 -2.773 86 HD3 ARG 8 HD1 ARG 8 18.913 -5.379 -4.432 87 HE ARG 8 HE ARG 8 21.262 -5.779 -2.887 88 HH11 ARG 8 HH21 ARG 8 18.046 -6.966 -3.363 89 HH12 ARG 8 HH22 ARG 8 18.422 -8.581 -2.863 90 HH21 ARG 8 HH11 ARG 8 21.761 -7.894 -2.231 91 HH22 ARG 8 HH12 ARG 8 20.524 -9.107 -2.223 92 H LEU 9 HN LEU 9 20.300 -1.179 -0.505 93 HA LEU 9 HA LEU 9 22.588 -1.492 1.346 94 HB2 LEU 9 HB2 LEU 9 22.594 1.072 1.224 95 HB3 LEU 9 HB1 LEU 9 23.141 0.200 -0.209 96 HG LEU 9 HG LEU 9 20.241 0.647 -0.172 97 HD11 LEU 9 HD11 LEU 9 20.421 3.067 -0.706 98 HD12 LEU 9 HD12 LEU 9 22.133 3.017 -0.284 99 HD13 LEU 9 HD13 LEU 9 20.910 2.723 0.953 100 HD21 LEU 9 HD21 LEU 9 22.450 1.346 -2.135 101 HD22 LEU 9 HD22 LEU 9 20.722 1.362 -2.484 102 HD23 LEU 9 HD23 LEU 9 21.533 -0.161 -2.123 103 H SER 10 HN SER 10 19.238 -0.582 1.037 104 HA SER 10 HA SER 10 19.142 0.161 3.891 105 HB2 SER 10 HB2 SER 10 17.316 0.739 1.566 106 HB3 SER 10 HB1 SER 10 16.799 0.965 3.236 107 HG SER 10 HG SER 10 17.698 2.874 2.411 108 H HIS 11 HN HIS 11 19.386 -2.580 2.991 109 HA HIS 11 HA HIS 11 16.851 -3.883 3.075 110 HB2 HIS 11 HB2 HIS 11 18.124 -5.930 3.268 111 HB3 HIS 11 HB1 HIS 11 18.933 -4.874 2.108 112 HD2 HIS 11 HD2 HIS 11 20.277 -3.044 4.771 113 HE1 HIS 11 HE1 HIS 11 22.455 -6.630 5.243 114 HE2 HIS 11 HE2 HIS 11 22.365 -4.168 5.862 115 H LYS 12 HN LYS 12 18.689 -2.344 5.444 116 HA LYS 12 HA LYS 12 16.938 -3.320 7.541 117 HB2 LYS 12 HB2 LYS 12 19.545 -4.462 7.188 118 HB3 LYS 12 HB1 LYS 12 19.526 -3.524 8.682 119 HG2 LYS 12 HG2 LYS 12 17.553 -4.718 9.462 120 HG3 LYS 12 HG1 LYS 12 17.433 -5.584 7.930 121 HD2 LYS 12 HD2 LYS 12 19.686 -6.570 8.355 122 HD3 LYS 12 HD1 LYS 12 19.700 -5.782 9.933 123 HE2 LYS 12 HE2 LYS 12 18.786 -7.767 10.614 124 HE3 LYS 12 HE1 LYS 12 17.292 -7.014 10.056 125 HZ1 LYS 12 HZ1 LYS 12 18.891 -8.375 8.042 126 HZ2 LYS 12 HZ2 LYS 12 17.203 -8.315 8.235 127 HZ3 LYS 12 HZ3 LYS 12 18.134 -9.369 9.189 128 H GLY 13 HN GLY 13 19.513 -1.242 6.414 129 HA2 GLY 13 HA2 GLY 13 19.437 1.125 6.812 130 HA3 GLY 13 HA1 GLY 13 18.645 0.804 8.352 131 HA PRO 14 HA PRO 14 23.418 -0.573 8.665 132 HB2 PRO 14 HB2 PRO 14 24.289 1.544 6.735 133 HB3 PRO 14 HB1 PRO 14 25.006 -0.046 7.063 134 HG2 PRO 14 HG2 PRO 14 23.548 0.367 4.889 135 HG3 PRO 14 HG1 PRO 14 23.454 -1.160 5.784 136 HD2 PRO 14 HD2 PRO 14 21.481 1.076 5.668 137 HD3 PRO 14 HD1 PRO 14 21.202 -0.666 5.892 138 H MET 15 HN MET 15 25.043 0.615 9.909 139 HA MET 15 HA MET 15 24.128 2.366 11.762 140 HB2 MET 15 HB2 MET 15 26.793 1.712 10.688 141 HB3 MET 15 HB1 MET 15 26.696 3.259 11.525 142 HG2 MET 15 HG2 MET 15 25.961 2.258 13.538 143 HG3 MET 15 HG1 MET 15 25.523 0.753 12.733 144 HE1 MET 15 HE1 MET 15 26.944 -0.515 11.410 145 HE2 MET 15 HE2 MET 15 28.330 -1.269 12.190 146 HE3 MET 15 HE3 MET 15 28.584 -0.004 10.991 147 HA PRO 16 HA PRO 16 23.260 6.419 10.246 148 HB2 PRO 16 HB2 PRO 16 25.637 7.349 11.820 149 HB3 PRO 16 HB1 PRO 16 24.000 8.032 11.752 150 HG2 PRO 16 HG2 PRO 16 24.815 6.549 13.802 151 HG3 PRO 16 HG1 PRO 16 23.151 6.473 13.199 152 HD2 PRO 16 HD2 PRO 16 25.317 4.469 12.966 153 HD3 PRO 16 HD1 PRO 16 23.555 4.248 12.890 154 H PHE 17 HN PHE 17 26.695 5.553 10.359 155 HA PHE 17 HA PHE 17 27.510 7.348 8.304 156 HB2 PHE 17 HB2 PHE 17 29.217 5.027 8.616 157 HB3 PHE 17 HB1 PHE 17 29.560 6.719 8.967 158 HD1 PHE 17 HD1 PHE 17 27.936 7.568 11.076 159 HD2 PHE 17 HD2 PHE 17 29.528 3.627 10.451 160 HE1 PHE 17 HE1 PHE 17 27.749 7.107 13.504 161 HE2 PHE 17 HE2 PHE 17 29.338 3.165 12.878 162 HZ PHE 17 HZ PHE 17 28.448 4.905 14.406 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 12.766 3.524 -16.187 2 H2 LYS 1 HT2 LYS 1 14.268 4.166 -15.716 3 H3 LYS 1 HT3 LYS 1 13.466 4.784 -17.081 4 HA LYS 1 HA LYS 1 13.357 5.834 -14.589 5 HB2 LYS 1 HB2 LYS 1 12.807 6.967 -16.711 6 HB3 LYS 1 HB1 LYS 1 11.316 6.032 -16.825 7 HG2 LYS 1 HG2 LYS 1 11.588 7.343 -14.231 8 HG3 LYS 1 HG1 LYS 1 11.601 8.499 -15.565 9 HD2 LYS 1 HD2 LYS 1 9.506 7.651 -16.415 10 HD3 LYS 1 HD1 LYS 1 9.526 6.312 -15.266 11 HE2 LYS 1 HE2 LYS 1 9.304 9.258 -14.581 12 HE3 LYS 1 HE1 LYS 1 8.019 8.056 -14.452 13 HZ1 LYS 1 HZ1 LYS 1 9.878 6.869 -13.013 14 HZ2 LYS 1 HZ2 LYS 1 8.780 7.977 -12.341 15 HZ3 LYS 1 HZ3 LYS 1 10.351 8.477 -12.753 16 H PHE 2 HN PHE 2 12.539 5.041 -12.755 17 HA PHE 2 HA PHE 2 9.776 4.383 -12.503 18 HB2 PHE 2 HB2 PHE 2 11.187 2.273 -13.478 19 HB3 PHE 2 HB1 PHE 2 11.353 2.003 -11.743 20 HD1 PHE 2 HD2 PHE 2 8.787 2.817 -14.349 21 HD2 PHE 2 HD1 PHE 2 9.605 0.997 -10.545 22 HE1 PHE 2 HE2 PHE 2 6.462 1.959 -14.260 23 HE2 PHE 2 HE1 PHE 2 7.280 0.137 -10.456 24 HZ PHE 2 HZ PHE 2 5.709 0.619 -12.313 25 H ARG 3 HN ARG 3 9.941 2.748 -10.221 26 HA ARG 3 HA ARG 3 10.652 4.708 -8.247 27 HB2 ARG 3 HB2 ARG 3 9.909 1.814 -7.778 28 HB3 ARG 3 HB1 ARG 3 9.761 3.161 -6.648 29 HG2 ARG 3 HG2 ARG 3 8.248 2.864 -9.260 30 HG3 ARG 3 HG1 ARG 3 7.575 2.642 -7.645 31 HD2 ARG 3 HD2 ARG 3 6.977 4.847 -8.060 32 HD3 ARG 3 HD1 ARG 3 8.523 5.071 -7.247 33 HE ARG 3 HE ARG 3 8.994 4.837 -10.016 34 HH11 ARG 3 HH21 ARG 3 7.510 6.942 -7.703 35 HH12 ARG 3 HH22 ARG 3 7.790 8.378 -8.627 36 HH21 ARG 3 HH11 ARG 3 9.363 6.718 -11.232 37 HH22 ARG 3 HH12 ARG 3 8.839 8.253 -10.625 38 H ARG 4 HN ARG 4 11.843 1.433 -9.017 39 HA ARG 4 HA ARG 4 13.754 0.338 -8.315 40 HB2 ARG 4 HB2 ARG 4 14.906 3.040 -9.056 41 HB3 ARG 4 HB1 ARG 4 15.807 1.529 -8.957 42 HG2 ARG 4 HG2 ARG 4 13.378 1.496 -10.672 43 HG3 ARG 4 HG1 ARG 4 14.736 2.449 -11.263 44 HD2 ARG 4 HD2 ARG 4 14.576 -0.100 -11.862 45 HD3 ARG 4 HD1 ARG 4 16.135 0.601 -11.442 46 HE ARG 4 HE ARG 4 15.280 -0.245 -9.043 47 HH11 ARG 4 HH21 ARG 4 15.298 -1.743 -12.163 48 HH12 ARG 4 HH22 ARG 4 15.429 -3.352 -11.538 49 HH21 ARG 4 HH11 ARG 4 15.444 -2.352 -8.220 50 HH22 ARG 4 HH12 ARG 4 15.512 -3.698 -9.308 51 H GLN 5 HN GLN 5 13.126 0.202 -6.082 52 HA GLN 5 HA GLN 5 13.834 2.200 -4.179 53 HB2 GLN 5 HB2 GLN 5 13.615 0.047 -2.632 54 HB3 GLN 5 HB1 GLN 5 12.197 0.828 -3.333 55 HG2 GLN 5 HG2 GLN 5 13.598 -1.281 -4.931 56 HG3 GLN 5 HG1 GLN 5 12.566 -1.785 -3.593 57 HE21 GLN 5 HE21 GLN 5 11.793 1.183 -5.314 58 HE22 GLN 5 HE22 GLN 5 10.436 0.572 -6.132 59 H ARG 6 HN ARG 6 15.346 -0.873 -5.160 60 HA ARG 6 HA ARG 6 17.450 -1.722 -4.774 61 HB2 ARG 6 HB2 ARG 6 17.819 1.186 -5.279 62 HB3 ARG 6 HB1 ARG 6 19.203 0.309 -4.630 63 HG2 ARG 6 HG2 ARG 6 19.138 0.329 -7.132 64 HG3 ARG 6 HG1 ARG 6 19.115 -1.295 -6.446 65 HD2 ARG 6 HD2 ARG 6 16.918 -1.666 -7.047 66 HD3 ARG 6 HD1 ARG 6 16.493 0.041 -6.946 67 HE ARG 6 HE ARG 6 17.054 0.241 -9.177 68 HH11 ARG 6 HH21 ARG 6 18.481 -2.597 -7.810 69 HH12 ARG 6 HH22 ARG 6 19.104 -3.179 -9.318 70 HH21 ARG 6 HH11 ARG 6 17.867 -0.513 -11.160 71 HH22 ARG 6 HH12 ARG 6 18.756 -1.999 -11.215 72 HA PRO 7 HA PRO 7 17.161 -0.570 -0.239 73 HB2 PRO 7 HB2 PRO 7 16.134 -2.918 0.671 74 HB3 PRO 7 HB1 PRO 7 15.117 -1.585 0.091 75 HG2 PRO 7 HG2 PRO 7 15.918 -4.093 -1.293 76 HG3 PRO 7 HG1 PRO 7 14.366 -3.238 -1.309 77 HD2 PRO 7 HD2 PRO 7 16.216 -3.067 -3.340 78 HD3 PRO 7 HD1 PRO 7 15.027 -1.796 -2.979 79 H ARG 8 HN ARG 8 18.731 -2.753 -2.226 80 HA ARG 8 HA ARG 8 20.043 -4.618 -0.755 81 HB2 ARG 8 HB2 ARG 8 21.564 -2.782 -2.599 82 HB3 ARG 8 HB1 ARG 8 21.826 -4.503 -2.313 83 HG2 ARG 8 HG2 ARG 8 19.518 -3.206 -3.781 84 HG3 ARG 8 HG1 ARG 8 20.707 -4.335 -4.428 85 HD2 ARG 8 HD2 ARG 8 18.471 -4.897 -2.480 86 HD3 ARG 8 HD1 ARG 8 18.772 -5.651 -4.043 87 HE ARG 8 HE ARG 8 20.977 -6.106 -2.318 88 HH11 ARG 8 HH21 ARG 8 17.669 -6.983 -2.833 89 HH12 ARG 8 HH22 ARG 8 17.834 -8.555 -2.126 90 HH21 ARG 8 HH11 ARG 8 21.200 -8.167 -1.393 91 HH22 ARG 8 HH12 ARG 8 19.832 -9.226 -1.311 92 H LEU 9 HN LEU 9 20.278 -1.191 -0.452 93 HA LEU 9 HA LEU 9 22.582 -1.423 1.373 94 HB2 LEU 9 HB2 LEU 9 22.042 1.256 1.203 95 HB3 LEU 9 HB1 LEU 9 23.197 0.403 0.182 96 HG LEU 9 HG LEU 9 20.266 0.606 -0.535 97 HD11 LEU 9 HD11 LEU 9 21.094 2.441 -2.119 98 HD12 LEU 9 HD12 LEU 9 22.534 2.520 -1.104 99 HD13 LEU 9 HD13 LEU 9 20.950 2.882 -0.419 100 HD21 LEU 9 HD21 LEU 9 20.871 -0.547 -2.383 101 HD22 LEU 9 HD22 LEU 9 22.426 -0.840 -1.608 102 HD23 LEU 9 HD23 LEU 9 22.225 0.540 -2.686 103 H SER 10 HN SER 10 19.192 -0.608 1.212 104 HA SER 10 HA SER 10 19.194 0.112 4.071 105 HB2 SER 10 HB2 SER 10 17.366 0.713 1.776 106 HB3 SER 10 HB1 SER 10 16.731 0.737 3.418 107 HG SER 10 HG SER 10 19.137 1.997 3.195 108 H HIS 11 HN HIS 11 19.326 -2.632 2.781 109 HA HIS 11 HA HIS 11 16.924 -4.023 3.065 110 HB2 HIS 11 HB2 HIS 11 18.242 -6.006 3.135 111 HB3 HIS 11 HB1 HIS 11 19.126 -4.869 2.116 112 HD2 HIS 11 HD2 HIS 11 20.336 -3.177 4.866 113 HE1 HIS 11 HE1 HIS 11 22.342 -6.841 5.481 114 HE2 HIS 11 HE2 HIS 11 22.295 -4.380 6.106 115 H LYS 12 HN LYS 12 18.577 -2.330 5.408 116 HA LYS 12 HA LYS 12 16.877 -3.175 7.511 117 HB2 LYS 12 HB2 LYS 12 19.210 -4.790 7.119 118 HB3 LYS 12 HB1 LYS 12 19.384 -3.896 8.629 119 HG2 LYS 12 HG2 LYS 12 17.217 -4.695 9.405 120 HG3 LYS 12 HG1 LYS 12 16.928 -5.499 7.862 121 HD2 LYS 12 HD2 LYS 12 18.821 -6.992 8.239 122 HD3 LYS 12 HD1 LYS 12 19.227 -6.144 9.732 123 HE2 LYS 12 HE2 LYS 12 17.949 -8.243 10.152 124 HE3 LYS 12 HE1 LYS 12 17.099 -6.810 10.731 125 HZ1 LYS 12 HZ1 LYS 12 15.449 -7.139 9.297 126 HZ2 LYS 12 HZ2 LYS 12 16.090 -8.693 9.048 127 HZ3 LYS 12 HZ3 LYS 12 16.504 -7.423 7.999 128 H GLY 13 HN GLY 13 18.655 -0.974 6.063 129 HA2 GLY 13 HA2 GLY 13 20.079 0.313 8.175 130 HA3 GLY 13 HA1 GLY 13 19.628 1.038 6.637 131 HA PRO 14 HA PRO 14 16.176 3.352 8.077 132 HB2 PRO 14 HB2 PRO 14 14.230 1.209 7.309 133 HB3 PRO 14 HB1 PRO 14 14.205 2.943 6.932 134 HG2 PRO 14 HG2 PRO 14 14.929 1.163 5.108 135 HG3 PRO 14 HG1 PRO 14 15.741 2.733 5.234 136 HD2 PRO 14 HD2 PRO 14 16.733 0.036 6.039 137 HD3 PRO 14 HD1 PRO 14 17.643 1.449 5.462 138 H MET 15 HN MET 15 13.996 3.098 9.467 139 HA MET 15 HA MET 15 14.805 1.974 11.963 140 HB2 MET 15 HB2 MET 15 12.096 2.503 12.207 141 HB3 MET 15 HB1 MET 15 13.402 3.631 12.567 142 HG2 MET 15 HG2 MET 15 12.240 3.323 9.790 143 HG3 MET 15 HG1 MET 15 11.608 4.478 10.961 144 HE1 MET 15 HE1 MET 15 11.860 6.078 9.230 145 HE2 MET 15 HE2 MET 15 13.276 7.110 9.044 146 HE3 MET 15 HE3 MET 15 12.449 7.031 10.598 147 HA PRO 16 HA PRO 16 13.257 -2.153 12.107 148 HB2 PRO 16 HB2 PRO 16 11.188 -1.178 14.043 149 HB3 PRO 16 HB1 PRO 16 12.257 -2.589 14.161 150 HG2 PRO 16 HG2 PRO 16 12.727 -0.345 15.511 151 HG3 PRO 16 HG1 PRO 16 14.040 -1.338 14.857 152 HD2 PRO 16 HD2 PRO 16 13.076 1.310 13.961 153 HD3 PRO 16 HD1 PRO 16 14.660 0.542 13.722 154 H PHE 17 HN PHE 17 10.803 0.396 12.041 155 HA PHE 17 HA PHE 17 8.713 -1.182 10.949 156 HB2 PHE 17 HB2 PHE 17 8.598 1.656 10.298 157 HB3 PHE 17 HB1 PHE 17 7.500 0.684 11.275 158 HD1 PHE 17 HD1 PHE 17 8.933 -0.259 13.518 159 HD2 PHE 17 HD2 PHE 17 9.423 3.488 11.476 160 HE1 PHE 17 HE1 PHE 17 9.878 0.741 15.580 161 HE2 PHE 17 HE2 PHE 17 10.370 4.488 13.537 162 HZ PHE 17 HZ PHE 17 10.598 3.114 15.590 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 7.309 5.054 6.080 2 H2 LYS 1 HT2 LYS 1 7.375 6.249 4.874 3 H3 LYS 1 HT3 LYS 1 8.792 5.775 5.681 4 HA LYS 1 HA LYS 1 9.120 4.488 3.893 5 HB2 LYS 1 HB2 LYS 1 8.645 2.899 5.721 6 HB3 LYS 1 HB1 LYS 1 6.933 2.922 5.296 7 HG2 LYS 1 HG2 LYS 1 8.627 2.378 2.981 8 HG3 LYS 1 HG1 LYS 1 8.846 1.184 4.260 9 HD2 LYS 1 HD2 LYS 1 6.416 0.817 4.355 10 HD3 LYS 1 HD1 LYS 1 6.175 2.031 3.099 11 HE2 LYS 1 HE2 LYS 1 6.423 0.393 1.573 12 HE3 LYS 1 HE1 LYS 1 8.113 0.274 2.066 13 HZ1 LYS 1 HZ1 LYS 1 7.725 -1.562 3.276 14 HZ2 LYS 1 HZ2 LYS 1 6.381 -1.733 2.251 15 HZ3 LYS 1 HZ3 LYS 1 6.195 -1.047 3.795 16 H PHE 2 HN PHE 2 8.495 3.991 1.801 17 HA PHE 2 HA PHE 2 5.679 4.408 1.063 18 HB2 PHE 2 HB2 PHE 2 7.388 5.572 -0.940 19 HB3 PHE 2 HB1 PHE 2 6.065 6.317 -0.042 20 HD1 PHE 2 HD2 PHE 2 9.655 5.316 0.313 21 HD2 PHE 2 HD1 PHE 2 6.516 7.967 1.566 22 HE1 PHE 2 HE2 PHE 2 11.291 6.624 1.642 23 HE2 PHE 2 HE1 PHE 2 8.151 9.275 2.894 24 HZ PHE 2 HZ PHE 2 10.538 8.605 2.932 25 H ARG 3 HN ARG 3 8.766 3.990 -0.677 26 HA ARG 3 HA ARG 3 7.803 1.384 -1.657 27 HB2 ARG 3 HB2 ARG 3 9.016 3.500 -3.448 28 HB3 ARG 3 HB1 ARG 3 8.395 1.923 -3.936 29 HG2 ARG 3 HG2 ARG 3 6.137 2.583 -3.150 30 HG3 ARG 3 HG1 ARG 3 6.766 4.176 -2.723 31 HD2 ARG 3 HD2 ARG 3 6.931 3.004 -5.510 32 HD3 ARG 3 HD1 ARG 3 5.637 4.073 -4.978 33 HE ARG 3 HE ARG 3 8.111 5.302 -4.407 34 HH11 ARG 3 HH21 ARG 3 6.130 4.326 -7.074 35 HH12 ARG 3 HH22 ARG 3 6.705 5.569 -8.133 36 HH21 ARG 3 HH11 ARG 3 8.868 6.935 -5.791 37 HH22 ARG 3 HH12 ARG 3 8.254 7.047 -7.408 38 H ARG 4 HN ARG 4 10.589 3.531 -2.275 39 HA ARG 4 HA ARG 4 12.840 3.075 -2.307 40 HB2 ARG 4 HB2 ARG 4 11.856 2.804 0.267 41 HB3 ARG 4 HB1 ARG 4 12.788 1.326 0.038 42 HG2 ARG 4 HG2 ARG 4 14.365 2.887 0.855 43 HG3 ARG 4 HG1 ARG 4 14.653 2.849 -0.882 44 HD2 ARG 4 HD2 ARG 4 13.684 5.046 0.806 45 HD3 ARG 4 HD1 ARG 4 14.449 5.102 -0.778 46 HE ARG 4 HE ARG 4 11.809 4.139 -1.060 47 HH11 ARG 4 HH21 ARG 4 13.586 6.993 -0.250 48 HH12 ARG 4 HH22 ARG 4 12.371 8.079 -0.833 49 HH21 ARG 4 HH11 ARG 4 10.211 5.555 -1.827 50 HH22 ARG 4 HH12 ARG 4 10.460 7.267 -1.727 51 H GLN 5 HN GLN 5 13.224 1.843 -4.064 52 HA GLN 5 HA GLN 5 12.952 -1.084 -3.812 53 HB2 GLN 5 HB2 GLN 5 13.086 -1.113 -6.269 54 HB3 GLN 5 HB1 GLN 5 11.774 -0.073 -5.714 55 HG2 GLN 5 HG2 GLN 5 13.484 1.851 -5.847 56 HG3 GLN 5 HG1 GLN 5 14.470 0.740 -6.796 57 HE21 GLN 5 HE21 GLN 5 11.207 2.242 -6.722 58 HE22 GLN 5 HE22 GLN 5 10.977 2.177 -8.403 59 H ARG 6 HN ARG 6 15.137 0.575 -2.674 60 HA ARG 6 HA ARG 6 17.394 -0.724 -4.078 61 HB2 ARG 6 HB2 ARG 6 17.612 1.930 -2.665 62 HB3 ARG 6 HB1 ARG 6 18.763 1.185 -3.774 63 HG2 ARG 6 HG2 ARG 6 17.767 2.587 -5.285 64 HG3 ARG 6 HG1 ARG 6 16.587 1.279 -5.377 65 HD2 ARG 6 HD2 ARG 6 15.266 3.198 -5.013 66 HD3 ARG 6 HD1 ARG 6 15.401 2.472 -3.414 67 HE ARG 6 HE ARG 6 17.484 4.191 -3.431 68 HH11 ARG 6 HH21 ARG 6 14.153 4.489 -4.319 69 HH12 ARG 6 HH22 ARG 6 14.049 6.166 -3.900 70 HH21 ARG 6 HH11 ARG 6 17.354 6.390 -2.879 71 HH22 ARG 6 HH12 ARG 6 15.860 7.243 -3.084 72 HA PRO 7 HA PRO 7 17.062 -1.531 0.625 73 HB2 PRO 7 HB2 PRO 7 16.620 -4.250 0.396 74 HB3 PRO 7 HB1 PRO 7 15.341 -3.039 0.612 75 HG2 PRO 7 HG2 PRO 7 16.261 -4.401 -1.867 76 HG3 PRO 7 HG1 PRO 7 14.621 -3.954 -1.363 77 HD2 PRO 7 HD2 PRO 7 16.010 -2.511 -3.203 78 HD3 PRO 7 HD1 PRO 7 14.852 -1.759 -2.081 79 H ARG 8 HN ARG 8 18.630 -2.967 -2.132 80 HA ARG 8 HA ARG 8 20.461 -4.725 -1.157 81 HB2 ARG 8 HB2 ARG 8 21.043 -2.468 -3.091 82 HB3 ARG 8 HB1 ARG 8 22.018 -3.925 -2.893 83 HG2 ARG 8 HG2 ARG 8 20.707 -4.857 -4.481 84 HG3 ARG 8 HG1 ARG 8 19.442 -4.913 -3.254 85 HD2 ARG 8 HD2 ARG 8 18.656 -3.788 -5.311 86 HD3 ARG 8 HD1 ARG 8 18.655 -2.693 -3.931 87 HE ARG 8 HE ARG 8 21.130 -2.429 -5.220 88 HH11 ARG 8 HH21 ARG 8 17.761 -1.906 -5.812 89 HH12 ARG 8 HH22 ARG 8 18.018 -0.595 -6.914 90 HH21 ARG 8 HH11 ARG 8 21.473 -0.710 -6.664 91 HH22 ARG 8 HH12 ARG 8 20.119 0.082 -7.396 92 H LEU 9 HN LEU 9 20.253 -1.341 -0.493 93 HA LEU 9 HA LEU 9 22.665 -1.535 1.213 94 HB2 LEU 9 HB2 LEU 9 23.087 0.846 0.762 95 HB3 LEU 9 HB1 LEU 9 23.115 -0.094 -0.729 96 HG LEU 9 HG LEU 9 20.422 0.675 -0.331 97 HD11 LEU 9 HD11 LEU 9 22.345 3.002 -0.028 98 HD12 LEU 9 HD12 LEU 9 21.289 2.387 1.245 99 HD13 LEU 9 HD13 LEU 9 20.594 3.119 -0.201 100 HD21 LEU 9 HD21 LEU 9 21.511 0.364 -2.500 101 HD22 LEU 9 HD22 LEU 9 22.589 1.724 -2.181 102 HD23 LEU 9 HD23 LEU 9 20.861 2.002 -2.403 103 H SER 10 HN SER 10 19.381 -1.238 1.141 104 HA SER 10 HA SER 10 19.356 -0.033 3.828 105 HB2 SER 10 HB2 SER 10 17.659 0.770 1.471 106 HB3 SER 10 HB1 SER 10 17.151 1.068 3.130 107 HG SER 10 HG SER 10 19.230 2.183 1.647 108 H HIS 11 HN HIS 11 19.241 -2.781 2.895 109 HA HIS 11 HA HIS 11 16.557 -3.740 2.953 110 HB2 HIS 11 HB2 HIS 11 17.548 -5.932 3.127 111 HB3 HIS 11 HB1 HIS 11 18.526 -4.979 2.010 112 HD2 HIS 11 HD2 HIS 11 20.069 -3.364 4.667 113 HE1 HIS 11 HE1 HIS 11 21.639 -7.234 5.283 114 HE2 HIS 11 HE2 HIS 11 21.923 -4.774 5.845 115 H LYS 12 HN LYS 12 18.620 -2.532 5.360 116 HA LYS 12 HA LYS 12 16.738 -3.358 7.439 117 HB2 LYS 12 HB2 LYS 12 19.567 -4.277 7.250 118 HB3 LYS 12 HB1 LYS 12 18.966 -3.819 8.844 119 HG2 LYS 12 HG2 LYS 12 17.072 -5.371 8.591 120 HG3 LYS 12 HG1 LYS 12 17.645 -5.818 6.984 121 HD2 LYS 12 HD2 LYS 12 19.350 -7.106 7.801 122 HD3 LYS 12 HD1 LYS 12 19.631 -6.041 9.179 123 HE2 LYS 12 HE2 LYS 12 18.702 -8.269 9.841 124 HE3 LYS 12 HE1 LYS 12 17.671 -6.921 10.321 125 HZ1 LYS 12 HZ1 LYS 12 17.299 -8.813 8.082 126 HZ2 LYS 12 HZ2 LYS 12 16.501 -7.314 8.116 127 HZ3 LYS 12 HZ3 LYS 12 16.231 -8.452 9.348 128 H GLY 13 HN GLY 13 16.335 -1.015 7.109 129 HA2 GLY 13 HA2 GLY 13 17.699 0.513 9.122 130 HA3 GLY 13 HA1 GLY 13 18.081 1.070 7.497 131 HA PRO 14 HA PRO 14 14.381 3.326 6.756 132 HB2 PRO 14 HB2 PRO 14 13.130 1.011 5.326 133 HB3 PRO 14 HB1 PRO 14 13.261 2.708 4.823 134 HG2 PRO 14 HG2 PRO 14 14.853 0.853 3.796 135 HG3 PRO 14 HG1 PRO 14 15.451 2.481 4.162 136 HD2 PRO 14 HD2 PRO 14 15.968 -0.077 5.602 137 HD3 PRO 14 HD1 PRO 14 16.997 1.364 5.452 138 H MET 15 HN MET 15 13.933 0.033 7.884 139 HA MET 15 HA MET 15 12.490 -0.921 9.375 140 HB2 MET 15 HB2 MET 15 12.647 1.923 10.286 141 HB3 MET 15 HB1 MET 15 11.463 0.859 11.040 142 HG2 MET 15 HG2 MET 15 13.159 -0.677 11.746 143 HG3 MET 15 HG1 MET 15 14.378 0.110 10.743 144 HE1 MET 15 HE1 MET 15 14.629 2.928 11.039 145 HE2 MET 15 HE2 MET 15 15.892 1.764 11.430 146 HE3 MET 15 HE3 MET 15 15.566 3.101 12.529 147 HA PRO 16 HA PRO 16 8.385 -1.046 7.726 148 HB2 PRO 16 HB2 PRO 16 7.445 -0.607 10.538 149 HB3 PRO 16 HB1 PRO 16 6.899 -1.805 9.348 150 HG2 PRO 16 HG2 PRO 16 8.530 -2.450 11.348 151 HG3 PRO 16 HG1 PRO 16 8.672 -3.196 9.746 152 HD2 PRO 16 HD2 PRO 16 10.457 -1.238 11.061 153 HD3 PRO 16 HD1 PRO 16 10.806 -2.393 9.757 154 H PHE 17 HN PHE 17 9.048 1.410 10.180 155 HA PHE 17 HA PHE 17 6.955 3.182 9.412 156 HB2 PHE 17 HB2 PHE 17 9.245 4.432 10.704 157 HB3 PHE 17 HB1 PHE 17 7.580 4.294 11.264 158 HD1 PHE 17 HD1 PHE 17 7.008 1.549 11.611 159 HD2 PHE 17 HD2 PHE 17 10.754 3.553 12.247 160 HE1 PHE 17 HE1 PHE 17 7.686 -0.226 13.203 161 HE2 PHE 17 HE2 PHE 17 11.434 1.777 13.837 162 HZ PHE 17 HZ PHE 17 9.901 -0.113 14.316 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 4.545 -3.830 -9.386 2 H2 LYS 1 HT2 LYS 1 4.363 -2.270 -10.038 3 H3 LYS 1 HT3 LYS 1 3.376 -2.777 -8.750 4 HA LYS 1 HA LYS 1 6.123 -1.817 -8.732 5 HB2 LYS 1 HB2 LYS 1 5.388 -0.874 -6.601 6 HB3 LYS 1 HB1 LYS 1 4.176 -0.537 -7.838 7 HG2 LYS 1 HG2 LYS 1 2.684 -1.446 -6.399 8 HG3 LYS 1 HG1 LYS 1 3.382 -3.000 -6.859 9 HD2 LYS 1 HD2 LYS 1 5.125 -2.590 -5.025 10 HD3 LYS 1 HD1 LYS 1 4.074 -1.287 -4.467 11 HE2 LYS 1 HE2 LYS 1 3.307 -4.208 -4.754 12 HE3 LYS 1 HE1 LYS 1 3.554 -3.338 -3.240 13 HZ1 LYS 1 HZ1 LYS 1 1.227 -3.427 -3.715 14 HZ2 LYS 1 HZ2 LYS 1 1.464 -2.801 -5.277 15 HZ3 LYS 1 HZ3 LYS 1 1.747 -1.826 -3.915 16 H PHE 2 HN PHE 2 7.551 -2.406 -6.975 17 HA PHE 2 HA PHE 2 7.005 -4.862 -5.517 18 HB2 PHE 2 HB2 PHE 2 9.577 -5.173 -6.795 19 HB3 PHE 2 HB1 PHE 2 8.200 -6.276 -6.780 20 HD1 PHE 2 HD2 PHE 2 6.476 -6.172 -8.530 21 HD2 PHE 2 HD1 PHE 2 9.904 -3.582 -8.606 22 HE1 PHE 2 HE2 PHE 2 5.992 -5.599 -10.894 23 HE2 PHE 2 HE1 PHE 2 9.418 -3.010 -10.970 24 HZ PHE 2 HZ PHE 2 7.463 -4.019 -12.113 25 H ARG 3 HN ARG 3 9.959 -3.137 -6.528 26 HA ARG 3 HA ARG 3 10.366 -2.271 -3.745 27 HB2 ARG 3 HB2 ARG 3 12.540 -3.579 -5.392 28 HB3 ARG 3 HB1 ARG 3 12.635 -3.069 -3.707 29 HG2 ARG 3 HG2 ARG 3 10.876 -4.705 -3.116 30 HG3 ARG 3 HG1 ARG 3 10.812 -5.232 -4.799 31 HD2 ARG 3 HD2 ARG 3 13.359 -5.283 -3.172 32 HD3 ARG 3 HD1 ARG 3 12.255 -6.653 -3.250 33 HE ARG 3 HE ARG 3 12.861 -5.821 -5.879 34 HH11 ARG 3 HH21 ARG 3 14.319 -7.270 -3.093 35 HH12 ARG 3 HH22 ARG 3 15.479 -8.176 -4.003 36 HH21 ARG 3 HH11 ARG 3 14.381 -7.009 -7.077 37 HH22 ARG 3 HH12 ARG 3 15.515 -8.030 -6.258 38 H ARG 4 HN ARG 4 12.447 -2.253 -6.624 39 HA ARG 4 HA ARG 4 13.585 -0.508 -7.618 40 HB2 ARG 4 HB2 ARG 4 10.838 -0.240 -8.011 41 HB3 ARG 4 HB1 ARG 4 11.364 1.371 -7.531 42 HG2 ARG 4 HG2 ARG 4 11.620 1.307 -9.896 43 HG3 ARG 4 HG1 ARG 4 13.247 1.117 -9.246 44 HD2 ARG 4 HD2 ARG 4 11.653 -0.746 -10.838 45 HD3 ARG 4 HD1 ARG 4 13.388 -0.727 -10.541 46 HE ARG 4 HE ARG 4 11.970 -1.631 -8.233 47 HH11 ARG 4 HH21 ARG 4 13.004 -2.539 -11.409 48 HH12 ARG 4 HH22 ARG 4 13.091 -4.229 -11.045 49 HH21 ARG 4 HH11 ARG 4 12.086 -3.846 -7.749 50 HH22 ARG 4 HH12 ARG 4 12.572 -4.969 -8.975 51 H GLN 5 HN GLN 5 13.182 -0.507 -4.549 52 HA GLN 5 HA GLN 5 13.716 2.354 -4.058 53 HB2 GLN 5 HB2 GLN 5 13.261 1.868 -1.710 54 HB3 GLN 5 HB1 GLN 5 11.923 1.302 -2.711 55 HG2 GLN 5 HG2 GLN 5 13.008 -0.979 -2.715 56 HG3 GLN 5 HG1 GLN 5 14.150 -0.369 -1.519 57 HE21 GLN 5 HE21 GLN 5 11.449 1.324 -0.782 58 HE22 GLN 5 HE22 GLN 5 10.718 0.264 0.324 59 H ARG 6 HN ARG 6 15.412 -0.310 -4.808 60 HA ARG 6 HA ARG 6 17.569 -1.026 -4.472 61 HB2 ARG 6 HB2 ARG 6 17.646 1.934 -4.151 62 HB3 ARG 6 HB1 ARG 6 19.079 1.035 -3.655 63 HG2 ARG 6 HG2 ARG 6 19.251 1.692 -6.019 64 HG3 ARG 6 HG1 ARG 6 19.162 -0.061 -5.867 65 HD2 ARG 6 HD2 ARG 6 16.541 1.251 -6.103 66 HD3 ARG 6 HD1 ARG 6 17.566 1.446 -7.516 67 HE ARG 6 HE ARG 6 16.479 -1.062 -6.488 68 HH11 ARG 6 HH21 ARG 6 18.652 0.575 -8.626 69 HH12 ARG 6 HH22 ARG 6 18.797 -0.760 -9.717 70 HH21 ARG 6 HH11 ARG 6 16.656 -2.810 -7.921 71 HH22 ARG 6 HH12 ARG 6 17.670 -2.676 -9.320 72 HA PRO 7 HA PRO 7 16.900 -1.186 0.149 73 HB2 PRO 7 HB2 PRO 7 16.072 -3.763 0.331 74 HB3 PRO 7 HB1 PRO 7 14.959 -2.426 -0.020 75 HG2 PRO 7 HG2 PRO 7 16.163 -4.417 -1.872 76 HG3 PRO 7 HG1 PRO 7 14.527 -3.734 -1.851 77 HD2 PRO 7 HD2 PRO 7 16.531 -2.881 -3.550 78 HD3 PRO 7 HD1 PRO 7 15.148 -1.879 -3.059 79 H ARG 8 HN ARG 8 18.838 -2.630 -2.183 80 HA ARG 8 HA ARG 8 20.236 -4.637 -0.838 81 HB2 ARG 8 HB2 ARG 8 21.240 -2.624 -2.865 82 HB3 ARG 8 HB1 ARG 8 22.118 -4.072 -2.371 83 HG2 ARG 8 HG2 ARG 8 20.968 -5.263 -3.893 84 HG3 ARG 8 HG1 ARG 8 19.477 -4.894 -3.027 85 HD2 ARG 8 HD2 ARG 8 19.429 -4.190 -5.430 86 HD3 ARG 8 HD1 ARG 8 19.166 -2.861 -4.304 87 HE ARG 8 HE ARG 8 21.895 -2.909 -4.788 88 HH11 ARG 8 HH21 ARG 8 18.970 -2.592 -6.612 89 HH12 ARG 8 HH22 ARG 8 19.678 -1.588 -7.832 90 HH21 ARG 8 HH11 ARG 8 22.829 -1.592 -6.383 91 HH22 ARG 8 HH12 ARG 8 21.862 -1.021 -7.703 92 H LEU 9 HN LEU 9 20.565 -1.131 -0.689 93 HA LEU 9 HA LEU 9 22.751 -1.415 1.266 94 HB2 LEU 9 HB2 LEU 9 23.004 1.060 0.934 95 HB3 LEU 9 HB1 LEU 9 23.270 0.112 -0.530 96 HG LEU 9 HG LEU 9 20.475 0.707 -0.336 97 HD11 LEU 9 HD11 LEU 9 20.547 3.157 -0.427 98 HD12 LEU 9 HD12 LEU 9 22.291 3.132 -0.171 99 HD13 LEU 9 HD13 LEU 9 21.204 2.591 1.109 100 HD21 LEU 9 HD21 LEU 9 20.957 1.847 -2.503 101 HD22 LEU 9 HD22 LEU 9 21.682 0.242 -2.414 102 HD23 LEU 9 HD23 LEU 9 22.682 1.676 -2.179 103 H SER 10 HN SER 10 19.469 -1.243 1.217 104 HA SER 10 HA SER 10 19.401 -0.084 3.925 105 HB2 SER 10 HB2 SER 10 17.658 0.669 1.585 106 HB3 SER 10 HB1 SER 10 17.135 0.912 3.249 107 HG SER 10 HG SER 10 18.298 2.654 3.185 108 H HIS 11 HN HIS 11 19.435 -2.827 3.009 109 HA HIS 11 HA HIS 11 16.816 -3.938 3.023 110 HB2 HIS 11 HB2 HIS 11 17.924 -6.071 3.275 111 HB3 HIS 11 HB1 HIS 11 18.861 -5.086 2.150 112 HD2 HIS 11 HD2 HIS 11 20.239 -3.341 4.839 113 HE1 HIS 11 HE1 HIS 11 22.083 -7.086 5.463 114 HE2 HIS 11 HE2 HIS 11 22.175 -4.616 6.040 115 H LYS 12 HN LYS 12 18.702 -2.551 5.464 116 HA LYS 12 HA LYS 12 16.880 -3.626 7.509 117 HB2 LYS 12 HB2 LYS 12 19.263 -4.744 7.397 118 HB3 LYS 12 HB1 LYS 12 19.766 -3.261 8.209 119 HG2 LYS 12 HG2 LYS 12 18.040 -3.645 9.949 120 HG3 LYS 12 HG1 LYS 12 17.593 -5.155 9.153 121 HD2 LYS 12 HD2 LYS 12 20.349 -5.367 9.411 122 HD3 LYS 12 HD1 LYS 12 19.858 -4.586 10.916 123 HE2 LYS 12 HE2 LYS 12 19.799 -7.047 11.133 124 HE3 LYS 12 HE1 LYS 12 18.186 -6.354 11.299 125 HZ1 LYS 12 HZ1 LYS 12 19.128 -8.208 9.389 126 HZ2 LYS 12 HZ2 LYS 12 18.578 -6.808 8.597 127 HZ3 LYS 12 HZ3 LYS 12 17.544 -7.656 9.646 128 H GLY 13 HN GLY 13 16.490 -1.205 6.373 129 HA2 GLY 13 HA2 GLY 13 16.477 0.570 8.543 130 HA3 GLY 13 HA1 GLY 13 17.856 0.978 7.526 131 HA PRO 14 HA PRO 14 13.724 1.282 4.789 132 HB2 PRO 14 HB2 PRO 14 12.004 1.975 7.136 133 HB3 PRO 14 HB1 PRO 14 11.588 1.093 5.653 134 HG2 PRO 14 HG2 PRO 14 11.962 -0.191 7.942 135 HG3 PRO 14 HG1 PRO 14 12.512 -0.874 6.402 136 HD2 PRO 14 HD2 PRO 14 14.124 0.363 8.592 137 HD3 PRO 14 HD1 PRO 14 14.562 -0.939 7.463 138 H MET 15 HN MET 15 12.095 3.375 4.774 139 HA MET 15 HA MET 15 12.011 5.646 4.538 140 HB2 MET 15 HB2 MET 15 13.198 5.241 7.244 141 HB3 MET 15 HB1 MET 15 13.218 6.867 6.572 142 HG2 MET 15 HG2 MET 15 10.865 6.954 6.391 143 HG3 MET 15 HG1 MET 15 10.702 5.206 6.545 144 HE1 MET 15 HE1 MET 15 12.608 4.579 9.415 145 HE2 MET 15 HE2 MET 15 11.395 3.901 8.335 146 HE3 MET 15 HE3 MET 15 10.972 4.261 10.005 147 HA PRO 16 HA PRO 16 15.475 7.162 2.245 148 HB2 PRO 16 HB2 PRO 16 15.381 9.555 4.050 149 HB3 PRO 16 HB1 PRO 16 15.503 9.490 2.281 150 HG2 PRO 16 HG2 PRO 16 13.214 10.054 3.508 151 HG3 PRO 16 HG1 PRO 16 13.261 9.105 2.014 152 HD2 PRO 16 HD2 PRO 16 12.657 8.220 4.770 153 HD3 PRO 16 HD1 PRO 16 12.203 7.483 3.219 154 H PHE 17 HN PHE 17 15.600 7.676 5.752 155 HA PHE 17 HA PHE 17 18.424 7.857 5.948 156 HB2 PHE 17 HB2 PHE 17 17.122 6.821 8.326 157 HB3 PHE 17 HB1 PHE 17 17.962 8.350 8.087 158 HD1 PHE 17 HD1 PHE 17 16.516 9.871 6.208 159 HD2 PHE 17 HD2 PHE 17 14.948 7.117 9.110 160 HE1 PHE 17 HE1 PHE 17 14.343 11.062 6.167 161 HE2 PHE 17 HE2 PHE 17 12.776 8.309 9.066 162 HZ PHE 17 HZ PHE 17 12.473 10.281 7.594 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 19.138 11.192 -6.767 2 H2 LYS 1 HT2 LYS 1 18.393 11.164 -5.240 3 H3 LYS 1 HT3 LYS 1 19.348 12.492 -5.699 4 HA LYS 1 HA LYS 1 16.957 12.972 -5.827 5 HB2 LYS 1 HB2 LYS 1 18.930 13.208 -7.987 6 HB3 LYS 1 HB1 LYS 1 17.265 13.312 -8.558 7 HG2 LYS 1 HG2 LYS 1 18.247 14.897 -6.177 8 HG3 LYS 1 HG1 LYS 1 18.356 15.515 -7.826 9 HD2 LYS 1 HD2 LYS 1 15.712 14.414 -7.193 10 HD3 LYS 1 HD1 LYS 1 16.157 15.777 -6.166 11 HE2 LYS 1 HE2 LYS 1 16.451 15.847 -9.176 12 HE3 LYS 1 HE1 LYS 1 14.984 16.377 -8.351 13 HZ1 LYS 1 HZ1 LYS 1 16.375 17.912 -7.044 14 HZ2 LYS 1 HZ2 LYS 1 16.412 18.250 -8.709 15 HZ3 LYS 1 HZ3 LYS 1 17.723 17.460 -7.969 16 H PHE 2 HN PHE 2 15.349 12.800 -7.944 17 HA PHE 2 HA PHE 2 13.696 11.485 -8.851 18 HB2 PHE 2 HB2 PHE 2 16.086 10.690 -9.932 19 HB3 PHE 2 HB1 PHE 2 15.444 9.168 -9.317 20 HD1 PHE 2 HD1 PHE 2 14.406 12.196 -11.266 21 HD2 PHE 2 HD2 PHE 2 13.853 7.992 -10.574 22 HE1 PHE 2 HE1 PHE 2 12.834 12.086 -13.181 23 HE2 PHE 2 HE2 PHE 2 12.281 7.883 -12.488 24 HZ PHE 2 HZ PHE 2 11.772 9.931 -13.793 25 H ARG 3 HN ARG 3 13.515 8.629 -8.885 26 HA ARG 3 HA ARG 3 12.315 8.195 -6.335 27 HB2 ARG 3 HB2 ARG 3 12.973 6.200 -8.513 28 HB3 ARG 3 HB1 ARG 3 11.859 5.943 -7.169 29 HG2 ARG 3 HG2 ARG 3 10.351 7.613 -7.973 30 HG3 ARG 3 HG1 ARG 3 11.531 8.216 -9.137 31 HD2 ARG 3 HD2 ARG 3 10.564 5.367 -9.239 32 HD3 ARG 3 HD1 ARG 3 9.654 6.661 -10.012 33 HE ARG 3 HE ARG 3 12.352 6.849 -10.818 34 HH11 ARG 3 HH21 ARG 3 9.575 4.804 -11.125 35 HH12 ARG 3 HH22 ARG 3 10.021 4.202 -12.686 36 HH21 ARG 3 HH11 ARG 3 12.942 6.063 -12.865 37 HH22 ARG 3 HH12 ARG 3 11.926 4.915 -13.671 38 H ARG 4 HN ARG 4 14.983 6.435 -7.931 39 HA ARG 4 HA ARG 4 16.684 5.169 -7.044 40 HB2 ARG 4 HB2 ARG 4 16.971 7.817 -6.299 41 HB3 ARG 4 HB1 ARG 4 17.164 6.954 -4.774 42 HG2 ARG 4 HG2 ARG 4 19.346 7.017 -5.677 43 HG3 ARG 4 HG1 ARG 4 18.772 5.399 -6.069 44 HD2 ARG 4 HD2 ARG 4 19.432 7.641 -7.856 45 HD3 ARG 4 HD1 ARG 4 19.399 5.913 -8.187 46 HE ARG 4 HE ARG 4 16.750 6.882 -7.926 47 HH11 ARG 4 HH21 ARG 4 19.513 6.990 -10.004 48 HH12 ARG 4 HH22 ARG 4 18.587 7.215 -11.450 49 HH21 ARG 4 HH11 ARG 4 15.529 7.174 -9.817 50 HH22 ARG 4 HH12 ARG 4 16.333 7.319 -11.344 51 H GLN 5 HN GLN 5 15.893 3.307 -6.256 52 HA GLN 5 HA GLN 5 14.658 3.261 -3.595 53 HB2 GLN 5 HB2 GLN 5 15.013 0.746 -5.112 54 HB3 GLN 5 HB1 GLN 5 13.597 1.359 -4.257 55 HG2 GLN 5 HG2 GLN 5 14.600 2.220 -6.983 56 HG3 GLN 5 HG1 GLN 5 13.101 1.362 -6.626 57 HE21 GLN 5 HE21 GLN 5 11.583 2.630 -5.039 58 HE22 GLN 5 HE22 GLN 5 11.498 4.309 -5.266 59 H ARG 6 HN ARG 6 16.994 1.188 -5.324 60 HA ARG 6 HA ARG 6 18.819 0.016 -4.572 61 HB2 ARG 6 HB2 ARG 6 19.275 2.243 -2.604 62 HB3 ARG 6 HB1 ARG 6 20.463 1.303 -3.510 63 HG2 ARG 6 HG2 ARG 6 18.536 3.353 -4.644 64 HG3 ARG 6 HG1 ARG 6 20.286 3.520 -4.504 65 HD2 ARG 6 HD2 ARG 6 20.120 2.830 -6.706 66 HD3 ARG 6 HD1 ARG 6 20.285 1.271 -5.904 67 HE ARG 6 HE ARG 6 17.544 2.162 -6.218 68 HH11 ARG 6 HH21 ARG 6 20.241 0.481 -7.587 69 HH12 ARG 6 HH22 ARG 6 19.274 -0.488 -8.648 70 HH21 ARG 6 HH11 ARG 6 16.270 0.896 -7.609 71 HH22 ARG 6 HH12 ARG 6 17.026 -0.252 -8.662 72 HA PRO 7 HA PRO 7 16.659 -1.375 -0.706 73 HB2 PRO 7 HB2 PRO 7 15.901 -3.833 -1.542 74 HB3 PRO 7 HB1 PRO 7 14.961 -2.376 -1.920 75 HG2 PRO 7 HG2 PRO 7 16.835 -3.912 -3.640 76 HG3 PRO 7 HG1 PRO 7 15.295 -3.139 -4.051 77 HD2 PRO 7 HD2 PRO 7 17.784 -2.039 -4.570 78 HD3 PRO 7 HD1 PRO 7 16.280 -1.105 -4.438 79 H ARG 8 HN ARG 8 19.345 -2.277 -2.519 80 HA ARG 8 HA ARG 8 20.198 -4.636 -1.208 81 HB2 ARG 8 HB2 ARG 8 21.835 -2.461 -2.534 82 HB3 ARG 8 HB1 ARG 8 22.428 -4.065 -2.099 83 HG2 ARG 8 HG2 ARG 8 21.710 -4.795 -4.105 84 HG3 ARG 8 HG1 ARG 8 20.060 -4.520 -3.547 85 HD2 ARG 8 HD2 ARG 8 20.545 -3.333 -5.679 86 HD3 ARG 8 HD1 ARG 8 20.117 -2.228 -4.376 87 HE ARG 8 HE ARG 8 22.900 -2.479 -4.357 88 HH11 ARG 8 HH21 ARG 8 20.374 -1.377 -6.451 89 HH12 ARG 8 HH22 ARG 8 21.356 -0.182 -7.230 90 HH21 ARG 8 HH11 ARG 8 24.191 -0.912 -5.375 91 HH22 ARG 8 HH12 ARG 8 23.515 0.081 -6.622 92 H LEU 9 HN LEU 9 20.717 -1.199 -0.548 93 HA LEU 9 HA LEU 9 22.145 -1.904 1.933 94 HB2 LEU 9 HB2 LEU 9 22.758 0.518 1.967 95 HB3 LEU 9 HB1 LEU 9 23.340 -0.329 0.533 96 HG LEU 9 HG LEU 9 20.709 0.607 -0.035 97 HD11 LEU 9 HD11 LEU 9 21.023 2.226 1.789 98 HD12 LEU 9 HD12 LEU 9 21.060 3.047 0.229 99 HD13 LEU 9 HD13 LEU 9 22.564 2.727 1.094 100 HD21 LEU 9 HD21 LEU 9 22.479 0.240 -1.688 101 HD22 LEU 9 HD22 LEU 9 23.459 1.508 -0.952 102 HD23 LEU 9 HD23 LEU 9 21.947 1.920 -1.760 103 H SER 10 HN SER 10 19.075 -1.305 0.917 104 HA SER 10 HA SER 10 18.301 0.251 3.288 105 HB2 SER 10 HB2 SER 10 17.443 0.385 0.674 106 HB3 SER 10 HB1 SER 10 16.174 -0.565 1.443 107 HG SER 10 HG SER 10 16.729 2.070 1.657 108 H HIS 11 HN HIS 11 19.190 -2.546 3.425 109 HA HIS 11 HA HIS 11 16.693 -3.875 4.279 110 HB2 HIS 11 HB2 HIS 11 17.837 -5.962 4.021 111 HB3 HIS 11 HB1 HIS 11 18.168 -5.013 2.572 112 HD2 HIS 11 HD2 HIS 11 20.764 -3.389 3.114 113 HE1 HIS 11 HE1 HIS 11 22.395 -6.739 5.099 114 HE2 HIS 11 HE2 HIS 11 22.944 -4.508 4.018 115 H LYS 12 HN LYS 12 18.755 -1.897 5.624 116 HA LYS 12 HA LYS 12 18.419 -2.977 8.265 117 HB2 LYS 12 HB2 LYS 12 20.750 -3.752 6.885 118 HB3 LYS 12 HB1 LYS 12 21.253 -2.506 8.028 119 HG2 LYS 12 HG2 LYS 12 20.094 -3.720 9.849 120 HG3 LYS 12 HG1 LYS 12 19.637 -4.982 8.703 121 HD2 LYS 12 HD2 LYS 12 22.306 -4.873 8.239 122 HD3 LYS 12 HD1 LYS 12 22.271 -4.422 9.943 123 HE2 LYS 12 HE2 LYS 12 22.416 -6.787 9.969 124 HE3 LYS 12 HE1 LYS 12 20.710 -6.449 10.262 125 HZ1 LYS 12 HZ1 LYS 12 21.211 -8.185 8.536 126 HZ2 LYS 12 HZ2 LYS 12 21.802 -6.933 7.552 127 HZ3 LYS 12 HZ3 LYS 12 20.175 -6.938 8.041 128 H GLY 13 HN GLY 13 18.295 -0.502 6.331 129 HA2 GLY 13 HA2 GLY 13 18.999 1.428 8.436 130 HA3 GLY 13 HA1 GLY 13 19.656 1.671 6.820 131 HA PRO 14 HA PRO 14 14.699 1.881 6.583 132 HB2 PRO 14 HB2 PRO 14 14.434 2.926 9.373 133 HB3 PRO 14 HB1 PRO 14 13.321 1.906 8.440 134 HG2 PRO 14 HG2 PRO 14 14.843 0.871 10.349 135 HG3 PRO 14 HG1 PRO 14 14.524 -0.010 8.845 136 HD2 PRO 14 HD2 PRO 14 17.023 1.377 9.717 137 HD3 PRO 14 HD1 PRO 14 16.827 -0.066 8.697 138 H MET 15 HN MET 15 13.272 4.043 7.164 139 HA MET 15 HA MET 15 13.043 6.273 6.727 140 HB2 MET 15 HB2 MET 15 15.473 6.115 8.447 141 HB3 MET 15 HB1 MET 15 15.116 7.653 7.667 142 HG2 MET 15 HG2 MET 15 13.005 7.833 8.719 143 HG3 MET 15 HG1 MET 15 12.987 6.129 9.165 144 HE1 MET 15 HE1 MET 15 14.917 5.544 12.039 145 HE2 MET 15 HE2 MET 15 16.160 5.817 10.822 146 HE3 MET 15 HE3 MET 15 14.647 5.044 10.365 147 HA PRO 16 HA PRO 16 14.771 7.338 2.798 148 HB2 PRO 16 HB2 PRO 16 15.595 9.925 4.073 149 HB3 PRO 16 HB1 PRO 16 14.772 9.650 2.525 150 HG2 PRO 16 HG2 PRO 16 13.459 10.468 4.686 151 HG3 PRO 16 HG1 PRO 16 12.730 9.354 3.517 152 HD2 PRO 16 HD2 PRO 16 13.673 8.819 6.268 153 HD3 PRO 16 HD1 PRO 16 12.486 7.934 5.285 154 H PHE 17 HN PHE 17 16.701 8.231 5.635 155 HA PHE 17 HA PHE 17 19.206 8.297 4.306 156 HB2 PHE 17 HB2 PHE 17 19.354 7.602 7.122 157 HB3 PHE 17 HB1 PHE 17 19.928 9.048 6.296 158 HD1 PHE 17 HD1 PHE 17 17.689 10.417 5.263 159 HD2 PHE 17 HD2 PHE 17 17.910 8.107 8.880 160 HE1 PHE 17 HE1 PHE 17 15.798 11.712 6.207 161 HE2 PHE 17 HE2 PHE 17 16.018 9.401 9.821 162 HZ PHE 17 HZ PHE 17 14.961 11.203 8.486 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 20.519 9.878 -10.701 2 H2 LYS 1 HT2 LYS 1 19.423 8.607 -10.435 3 H3 LYS 1 HT3 LYS 1 20.276 9.284 -9.131 4 HA LYS 1 HA LYS 1 18.964 11.110 -8.999 5 HB2 LYS 1 HB2 LYS 1 17.758 12.033 -10.959 6 HB3 LYS 1 HB1 LYS 1 19.485 11.870 -11.279 7 HG2 LYS 1 HG2 LYS 1 18.998 10.599 -13.069 8 HG3 LYS 1 HG1 LYS 1 18.300 9.395 -11.986 9 HD2 LYS 1 HD2 LYS 1 16.604 10.027 -13.595 10 HD3 LYS 1 HD1 LYS 1 16.151 10.702 -12.030 11 HE2 LYS 1 HE2 LYS 1 17.807 12.637 -13.233 12 HE3 LYS 1 HE1 LYS 1 16.720 12.084 -14.507 13 HZ1 LYS 1 HZ1 LYS 1 14.902 12.358 -12.771 14 HZ2 LYS 1 HZ2 LYS 1 15.560 13.777 -13.437 15 HZ3 LYS 1 HZ3 LYS 1 16.032 13.264 -11.887 16 H PHE 2 HN PHE 2 16.360 11.402 -9.870 17 HA PHE 2 HA PHE 2 14.240 10.612 -9.494 18 HB2 PHE 2 HB2 PHE 2 15.581 8.644 -11.055 19 HB3 PHE 2 HB1 PHE 2 14.596 7.796 -9.867 20 HD1 PHE 2 HD2 PHE 2 12.222 9.213 -9.460 21 HD2 PHE 2 HD1 PHE 2 14.498 8.952 -13.095 22 HE1 PHE 2 HE2 PHE 2 10.185 9.728 -10.771 23 HE2 PHE 2 HE1 PHE 2 12.460 9.468 -14.407 24 HZ PHE 2 HZ PHE 2 10.302 9.856 -13.246 25 H ARG 3 HN ARG 3 13.286 8.253 -8.391 26 HA ARG 3 HA ARG 3 13.874 8.665 -5.622 27 HB2 ARG 3 HB2 ARG 3 12.230 6.532 -6.998 28 HB3 ARG 3 HB1 ARG 3 12.264 6.826 -5.258 29 HG2 ARG 3 HG2 ARG 3 11.249 8.947 -5.475 30 HG3 ARG 3 HG1 ARG 3 11.612 9.039 -7.199 31 HD2 ARG 3 HD2 ARG 3 9.866 6.833 -6.158 32 HD3 ARG 3 HD1 ARG 3 9.183 8.435 -6.430 33 HE ARG 3 HE ARG 3 10.635 7.670 -8.726 34 HH11 ARG 3 HH21 ARG 3 7.801 6.837 -6.919 35 HH12 ARG 3 HH22 ARG 3 6.931 6.248 -8.294 36 HH21 ARG 3 HH11 ARG 3 9.497 6.899 -10.533 37 HH22 ARG 3 HH12 ARG 3 7.890 6.283 -10.339 38 H ARG 4 HN ARG 4 14.074 5.705 -7.609 39 HA ARG 4 HA ARG 4 15.323 3.788 -7.297 40 HB2 ARG 4 HB2 ARG 4 17.464 5.895 -6.911 41 HB3 ARG 4 HB1 ARG 4 17.745 4.210 -7.346 42 HG2 ARG 4 HG2 ARG 4 15.822 5.701 -9.056 43 HG3 ARG 4 HG1 ARG 4 17.511 6.182 -9.184 44 HD2 ARG 4 HD2 ARG 4 16.575 4.249 -10.699 45 HD3 ARG 4 HD1 ARG 4 18.184 4.115 -9.998 46 HE ARG 4 HE ARG 4 16.661 2.928 -8.117 47 HH11 ARG 4 HH21 ARG 4 16.800 2.637 -11.563 48 HH12 ARG 4 HH22 ARG 4 16.295 0.982 -11.579 49 HH21 ARG 4 HH11 ARG 4 15.994 0.760 -8.133 50 HH22 ARG 4 HH12 ARG 4 15.840 -0.082 -9.638 51 H GLN 5 HN GLN 5 14.605 2.810 -5.442 52 HA GLN 5 HA GLN 5 15.519 3.716 -2.837 53 HB2 GLN 5 HB2 GLN 5 14.175 1.093 -3.085 54 HB3 GLN 5 HB1 GLN 5 13.851 2.426 -1.977 55 HG2 GLN 5 HG2 GLN 5 13.011 2.201 -4.877 56 HG3 GLN 5 HG1 GLN 5 11.963 2.255 -3.461 57 HE21 GLN 5 HE21 GLN 5 12.039 4.358 -2.169 58 HE22 GLN 5 HE22 GLN 5 12.344 5.800 -3.011 59 H ARG 6 HN ARG 6 15.643 0.586 -4.548 60 HA ARG 6 HA ARG 6 17.161 -1.128 -4.466 61 HB2 ARG 6 HB2 ARG 6 18.747 1.364 -4.547 62 HB3 ARG 6 HB1 ARG 6 19.623 -0.061 -3.990 63 HG2 ARG 6 HG2 ARG 6 19.794 0.162 -6.437 64 HG3 ARG 6 HG1 ARG 6 18.901 -1.296 -6.004 65 HD2 ARG 6 HD2 ARG 6 17.164 1.038 -6.252 66 HD3 ARG 6 HD1 ARG 6 18.031 0.687 -7.743 67 HE ARG 6 HE ARG 6 16.035 -1.001 -6.454 68 HH11 ARG 6 HH21 ARG 6 18.562 -0.670 -8.792 69 HH12 ARG 6 HH22 ARG 6 18.036 -2.011 -9.753 70 HH21 ARG 6 HH11 ARG 6 15.334 -2.756 -7.712 71 HH22 ARG 6 HH12 ARG 6 16.209 -3.193 -9.142 72 HA PRO 7 HA PRO 7 16.870 -1.082 0.194 73 HB2 PRO 7 HB2 PRO 7 16.220 -3.919 -0.428 74 HB3 PRO 7 HB1 PRO 7 15.401 -2.787 0.664 75 HG2 PRO 7 HG2 PRO 7 14.352 -3.474 -1.689 76 HG3 PRO 7 HG1 PRO 7 14.168 -1.842 -1.022 77 HD2 PRO 7 HD2 PRO 7 15.942 -2.781 -3.239 78 HD3 PRO 7 HD1 PRO 7 15.123 -1.216 -3.033 79 H ARG 8 HN ARG 8 18.637 -2.840 -2.186 80 HA ARG 8 HA ARG 8 20.170 -4.650 -0.822 81 HB2 ARG 8 HB2 ARG 8 21.416 -2.717 -2.773 82 HB3 ARG 8 HB1 ARG 8 21.811 -4.415 -2.511 83 HG2 ARG 8 HG2 ARG 8 19.316 -3.279 -3.795 84 HG3 ARG 8 HG1 ARG 8 20.529 -4.322 -4.536 85 HD2 ARG 8 HD2 ARG 8 18.481 -5.039 -2.438 86 HD3 ARG 8 HD1 ARG 8 18.732 -5.775 -4.019 87 HE ARG 8 HE ARG 8 21.066 -6.059 -2.422 88 HH11 ARG 8 HH21 ARG 8 17.823 -7.202 -2.802 89 HH12 ARG 8 HH22 ARG 8 18.148 -8.762 -2.126 90 HH21 ARG 8 HH11 ARG 8 21.500 -8.103 -1.535 91 HH22 ARG 8 HH12 ARG 8 20.229 -9.273 -1.408 92 H LEU 9 HN LEU 9 20.299 -1.166 -0.644 93 HA LEU 9 HA LEU 9 22.631 -1.320 1.162 94 HB2 LEU 9 HB2 LEU 9 22.754 1.153 0.812 95 HB3 LEU 9 HB1 LEU 9 22.957 0.224 -0.673 96 HG LEU 9 HG LEU 9 20.153 0.745 -0.213 97 HD11 LEU 9 HD11 LEU 9 20.213 3.198 -0.484 98 HD12 LEU 9 HD12 LEU 9 21.972 3.170 -0.351 99 HD13 LEU 9 HD13 LEU 9 20.976 2.713 1.030 100 HD21 LEU 9 HD21 LEU 9 22.049 1.765 -2.352 101 HD22 LEU 9 HD22 LEU 9 20.298 1.610 -2.484 102 HD23 LEU 9 HD23 LEU 9 21.305 0.167 -2.369 103 H SER 10 HN SER 10 19.300 -1.154 1.205 104 HA SER 10 HA SER 10 19.329 -0.081 3.954 105 HB2 SER 10 HB2 SER 10 17.468 0.662 1.701 106 HB3 SER 10 HB1 SER 10 17.021 0.880 3.391 107 HG SER 10 HG SER 10 19.538 1.780 2.699 108 H HIS 11 HN HIS 11 19.397 -2.805 3.025 109 HA HIS 11 HA HIS 11 16.812 -3.989 3.093 110 HB2 HIS 11 HB2 HIS 11 17.980 -6.089 3.306 111 HB3 HIS 11 HB1 HIS 11 18.879 -5.073 2.179 112 HD2 HIS 11 HD2 HIS 11 20.252 -3.309 4.848 113 HE1 HIS 11 HE1 HIS 11 22.175 -7.016 5.460 114 HE2 HIS 11 HE2 HIS 11 22.225 -4.543 6.033 115 H LYS 12 HN LYS 12 18.674 -2.528 5.497 116 HA LYS 12 HA LYS 12 16.876 -3.545 7.565 117 HB2 LYS 12 HB2 LYS 12 19.103 -4.922 7.396 118 HB3 LYS 12 HB1 LYS 12 19.805 -3.515 8.197 119 HG2 LYS 12 HG2 LYS 12 19.161 -4.736 10.053 120 HG3 LYS 12 HG1 LYS 12 17.690 -3.801 9.785 121 HD2 LYS 12 HD2 LYS 12 17.023 -5.799 8.223 122 HD3 LYS 12 HD1 LYS 12 18.235 -6.687 9.146 123 HE2 LYS 12 HE2 LYS 12 16.074 -6.992 10.216 124 HE3 LYS 12 HE1 LYS 12 17.077 -5.975 11.251 125 HZ1 LYS 12 HZ1 LYS 12 15.473 -4.583 9.274 126 HZ2 LYS 12 HZ2 LYS 12 15.792 -4.183 10.894 127 HZ3 LYS 12 HZ3 LYS 12 14.603 -5.338 10.519 128 H GLY 13 HN GLY 13 16.720 -1.068 6.502 129 HA2 GLY 13 HA2 GLY 13 16.699 0.688 8.584 130 HA3 GLY 13 HA1 GLY 13 18.331 0.846 7.942 131 HA PRO 14 HA PRO 14 15.081 1.926 4.336 132 HB2 PRO 14 HB2 PRO 14 13.042 2.940 6.277 133 HB3 PRO 14 HB1 PRO 14 12.808 2.174 4.692 134 HG2 PRO 14 HG2 PRO 14 12.398 0.819 6.934 135 HG3 PRO 14 HG1 PRO 14 13.141 0.054 5.518 136 HD2 PRO 14 HD2 PRO 14 14.418 0.911 8.076 137 HD3 PRO 14 HD1 PRO 14 14.850 -0.429 6.989 138 H MET 15 HN MET 15 15.576 3.593 7.388 139 HA MET 15 HA MET 15 16.201 5.725 7.916 140 HB2 MET 15 HB2 MET 15 17.394 5.286 5.212 141 HB3 MET 15 HB1 MET 15 17.444 6.909 5.897 142 HG2 MET 15 HG2 MET 15 18.637 6.158 7.830 143 HG3 MET 15 HG1 MET 15 18.343 4.464 7.433 144 HE1 MET 15 HE1 MET 15 19.790 3.038 6.261 145 HE2 MET 15 HE2 MET 15 20.774 3.457 4.861 146 HE3 MET 15 HE3 MET 15 19.025 3.653 4.790 147 HA PRO 16 HA PRO 16 12.974 8.603 6.980 148 HB2 PRO 16 HB2 PRO 16 15.157 10.529 6.263 149 HB3 PRO 16 HB1 PRO 16 13.735 10.781 7.293 150 HG2 PRO 16 HG2 PRO 16 16.160 10.389 8.313 151 HG3 PRO 16 HG1 PRO 16 14.702 9.757 9.097 152 HD2 PRO 16 HD2 PRO 16 16.833 8.295 7.661 153 HD3 PRO 16 HD1 PRO 16 15.687 7.711 8.886 154 H PHE 17 HN PHE 17 15.708 8.468 4.744 155 HA PHE 17 HA PHE 17 14.328 9.539 2.498 156 HB2 PHE 17 HB2 PHE 17 16.548 7.751 1.882 157 HB3 PHE 17 HB1 PHE 17 16.364 9.470 1.543 158 HD1 PHE 17 HD1 PHE 17 16.171 10.806 4.044 159 HD2 PHE 17 HD2 PHE 17 18.505 7.330 3.077 160 HE1 PHE 17 HE1 PHE 17 17.732 11.339 5.894 161 HE2 PHE 17 HE2 PHE 17 20.063 7.863 4.929 162 HZ PHE 17 HZ PHE 17 19.677 9.867 6.338 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 9.877 10.316 -7.921 2 H2 LYS 1 HT2 LYS 1 8.450 10.612 -8.795 3 H3 LYS 1 HT3 LYS 1 9.721 9.740 -9.509 4 HA LYS 1 HA LYS 1 9.290 8.241 -7.357 5 HB2 LYS 1 HB2 LYS 1 7.208 9.992 -7.211 6 HB3 LYS 1 HB1 LYS 1 6.486 8.724 -8.197 7 HG2 LYS 1 HG2 LYS 1 7.858 8.280 -5.523 8 HG3 LYS 1 HG1 LYS 1 6.116 8.348 -5.762 9 HD2 LYS 1 HD2 LYS 1 7.977 6.338 -7.074 10 HD3 LYS 1 HD1 LYS 1 6.941 6.011 -5.689 11 HE2 LYS 1 HE2 LYS 1 5.062 6.970 -7.322 12 HE3 LYS 1 HE1 LYS 1 6.198 6.423 -8.554 13 HZ1 LYS 1 HZ1 LYS 1 4.398 4.834 -7.460 14 HZ2 LYS 1 HZ2 LYS 1 5.668 4.587 -6.359 15 HZ3 LYS 1 HZ3 LYS 1 5.899 4.270 -8.012 16 H PHE 2 HN PHE 2 9.905 6.494 -8.477 17 HA PHE 2 HA PHE 2 8.235 5.585 -10.704 18 HB2 PHE 2 HB2 PHE 2 11.012 5.143 -11.365 19 HB3 PHE 2 HB1 PHE 2 9.754 5.931 -12.316 20 HD1 PHE 2 HD2 PHE 2 12.316 6.465 -9.680 21 HD2 PHE 2 HD1 PHE 2 9.569 8.317 -12.416 22 HE1 PHE 2 HE2 PHE 2 13.349 8.671 -9.222 23 HE2 PHE 2 HE1 PHE 2 10.603 10.524 -11.957 24 HZ PHE 2 HZ PHE 2 12.492 10.702 -10.361 25 H ARG 3 HN ARG 3 11.414 4.701 -9.349 26 HA ARG 3 HA ARG 3 10.256 2.181 -8.370 27 HB2 ARG 3 HB2 ARG 3 12.810 2.301 -9.985 28 HB3 ARG 3 HB1 ARG 3 11.998 0.858 -9.377 29 HG2 ARG 3 HG2 ARG 3 10.032 1.378 -10.788 30 HG3 ARG 3 HG1 ARG 3 10.870 2.799 -11.416 31 HD2 ARG 3 HD2 ARG 3 11.956 -0.019 -11.628 32 HD3 ARG 3 HD1 ARG 3 11.025 0.767 -12.902 33 HE ARG 3 HE ARG 3 13.153 2.466 -12.181 34 HH11 ARG 3 HH21 ARG 3 12.549 -0.613 -13.644 35 HH12 ARG 3 HH22 ARG 3 13.962 -0.567 -14.645 36 HH21 ARG 3 HH11 ARG 3 15.004 2.532 -13.490 37 HH22 ARG 3 HH12 ARG 3 15.352 1.213 -14.558 38 H ARG 4 HN ARG 4 13.587 3.373 -8.722 39 HA ARG 4 HA ARG 4 15.270 3.598 -7.171 40 HB2 ARG 4 HB2 ARG 4 13.192 5.329 -6.536 41 HB3 ARG 4 HB1 ARG 4 13.555 4.543 -5.003 42 HG2 ARG 4 HG2 ARG 4 15.012 6.412 -5.078 43 HG3 ARG 4 HG1 ARG 4 16.026 5.040 -5.518 44 HD2 ARG 4 HD2 ARG 4 15.246 7.373 -7.113 45 HD3 ARG 4 HD1 ARG 4 16.595 6.264 -7.334 46 HE ARG 4 HE ARG 4 14.156 4.997 -8.065 47 HH11 ARG 4 HH21 ARG 4 16.419 7.417 -9.064 48 HH12 ARG 4 HH22 ARG 4 16.097 7.215 -10.753 49 HH21 ARG 4 HH11 ARG 4 13.733 4.724 -10.277 50 HH22 ARG 4 HH12 ARG 4 14.577 5.691 -11.440 51 H GLN 5 HN GLN 5 13.857 1.057 -7.237 52 HA GLN 5 HA GLN 5 13.598 0.158 -4.498 53 HB2 GLN 5 HB2 GLN 5 13.199 -2.049 -5.500 54 HB3 GLN 5 HB1 GLN 5 12.208 -0.817 -6.284 55 HG2 GLN 5 HG2 GLN 5 14.531 -0.745 -7.771 56 HG3 GLN 5 HG1 GLN 5 14.373 -2.460 -7.396 57 HE21 GLN 5 HE21 GLN 5 13.886 -0.939 -10.005 58 HE22 GLN 5 HE22 GLN 5 12.307 -1.376 -10.455 59 H ARG 6 HN ARG 6 15.790 0.874 -3.883 60 HA ARG 6 HA ARG 6 17.839 -1.137 -4.616 61 HB2 ARG 6 HB2 ARG 6 18.398 1.685 -3.696 62 HB3 ARG 6 HB1 ARG 6 19.536 0.528 -4.382 63 HG2 ARG 6 HG2 ARG 6 17.152 1.677 -5.865 64 HG3 ARG 6 HG1 ARG 6 18.807 2.255 -6.030 65 HD2 ARG 6 HD2 ARG 6 19.399 -0.200 -6.593 66 HD3 ARG 6 HD1 ARG 6 17.669 -0.415 -6.839 67 HE ARG 6 HE ARG 6 18.154 1.742 -8.354 68 HH11 ARG 6 HH21 ARG 6 19.800 -1.280 -7.999 69 HH12 ARG 6 HH22 ARG 6 20.396 -1.305 -9.624 70 HH21 ARG 6 HH11 ARG 6 18.935 1.719 -10.488 71 HH22 ARG 6 HH12 ARG 6 19.906 0.392 -11.034 72 HA PRO 7 HA PRO 7 16.843 -1.029 0.044 73 HB2 PRO 7 HB2 PRO 7 16.095 -3.683 0.196 74 HB3 PRO 7 HB1 PRO 7 14.958 -2.338 -0.017 75 HG2 PRO 7 HG2 PRO 7 16.086 -4.202 -2.048 76 HG3 PRO 7 HG1 PRO 7 14.444 -3.549 -1.900 77 HD2 PRO 7 HD2 PRO 7 16.213 -2.555 -3.699 78 HD3 PRO 7 HD1 PRO 7 15.009 -1.525 -2.887 79 H ARG 8 HN ARG 8 18.693 -2.845 -2.207 80 HA ARG 8 HA ARG 8 20.115 -4.666 -0.718 81 HB2 ARG 8 HB2 ARG 8 21.123 -2.815 -2.889 82 HB3 ARG 8 HB1 ARG 8 22.012 -4.213 -2.282 83 HG2 ARG 8 HG2 ARG 8 20.837 -5.573 -3.634 84 HG3 ARG 8 HG1 ARG 8 19.333 -5.040 -2.885 85 HD2 ARG 8 HD2 ARG 8 19.445 -4.644 -5.371 86 HD3 ARG 8 HD1 ARG 8 19.134 -3.194 -4.419 87 HE ARG 8 HE ARG 8 21.859 -3.241 -4.686 88 HH11 ARG 8 HH21 ARG 8 19.156 -3.394 -6.843 89 HH12 ARG 8 HH22 ARG 8 19.988 -2.634 -8.156 90 HH21 ARG 8 HH11 ARG 8 22.955 -2.246 -6.406 91 HH22 ARG 8 HH12 ARG 8 22.137 -1.982 -7.910 92 H LEU 9 HN LEU 9 20.337 -1.179 -0.653 93 HA LEU 9 HA LEU 9 22.633 -1.330 1.192 94 HB2 LEU 9 HB2 LEU 9 22.755 1.146 0.821 95 HB3 LEU 9 HB1 LEU 9 22.996 0.193 -0.643 96 HG LEU 9 HG LEU 9 20.180 0.716 -0.250 97 HD11 LEU 9 HD11 LEU 9 22.028 3.120 -0.345 98 HD12 LEU 9 HD12 LEU 9 20.907 2.715 0.954 99 HD13 LEU 9 HD13 LEU 9 20.289 3.180 -0.631 100 HD21 LEU 9 HD21 LEU 9 22.190 1.565 -2.362 101 HD22 LEU 9 HD22 LEU 9 20.438 1.656 -2.536 102 HD23 LEU 9 HD23 LEU 9 21.227 0.087 -2.384 103 H SER 10 HN SER 10 19.322 -1.225 1.264 104 HA SER 10 HA SER 10 19.350 -0.094 3.985 105 HB2 SER 10 HB2 SER 10 18.290 1.292 1.865 106 HB3 SER 10 HB1 SER 10 16.883 0.428 2.481 107 HG SER 10 HG SER 10 16.874 1.797 4.063 108 H HIS 11 HN HIS 11 19.366 -2.830 2.968 109 HA HIS 11 HA HIS 11 16.776 -3.980 3.125 110 HB2 HIS 11 HB2 HIS 11 17.936 -6.100 3.281 111 HB3 HIS 11 HB1 HIS 11 18.778 -5.080 2.113 112 HD2 HIS 11 HD2 HIS 11 20.636 -3.322 4.183 113 HE1 HIS 11 HE1 HIS 11 21.982 -7.063 5.602 114 HE2 HIS 11 HE2 HIS 11 22.486 -4.576 5.534 115 H LYS 12 HN LYS 12 18.487 -2.394 5.447 116 HA LYS 12 HA LYS 12 17.085 -3.837 7.605 117 HB2 LYS 12 HB2 LYS 12 19.480 -4.449 7.638 118 HB3 LYS 12 HB1 LYS 12 19.903 -2.741 7.754 119 HG2 LYS 12 HG2 LYS 12 19.452 -2.678 9.967 120 HG3 LYS 12 HG1 LYS 12 17.922 -3.531 9.758 121 HD2 LYS 12 HD2 LYS 12 20.598 -4.936 9.635 122 HD3 LYS 12 HD1 LYS 12 19.690 -4.751 11.135 123 HE2 LYS 12 HE2 LYS 12 18.239 -6.387 10.569 124 HE3 LYS 12 HE1 LYS 12 18.015 -5.727 8.949 125 HZ1 LYS 12 HZ1 LYS 12 19.369 -8.005 9.579 126 HZ2 LYS 12 HZ2 LYS 12 20.608 -6.874 9.313 127 HZ3 LYS 12 HZ3 LYS 12 19.454 -7.173 8.104 128 H GLY 13 HN GLY 13 16.498 -1.374 6.051 129 HA2 GLY 13 HA2 GLY 13 16.144 0.414 8.358 130 HA3 GLY 13 HA1 GLY 13 16.907 1.062 6.910 131 HA PRO 14 HA PRO 14 12.302 -0.437 5.770 132 HB2 PRO 14 HB2 PRO 14 11.280 0.169 8.517 133 HB3 PRO 14 HB1 PRO 14 10.729 -1.053 7.354 134 HG2 PRO 14 HG2 PRO 14 12.217 -1.731 9.440 135 HG3 PRO 14 HG1 PRO 14 12.443 -2.501 7.860 136 HD2 PRO 14 HD2 PRO 14 14.164 -0.485 9.231 137 HD3 PRO 14 HD1 PRO 14 14.621 -1.777 8.100 138 H MET 15 HN MET 15 10.191 1.027 5.957 139 HA MET 15 HA MET 15 11.078 3.845 6.105 140 HB2 MET 15 HB2 MET 15 8.840 3.754 4.438 141 HB3 MET 15 HB1 MET 15 10.515 3.963 3.931 142 HG2 MET 15 HG2 MET 15 9.244 1.248 4.367 143 HG3 MET 15 HG1 MET 15 9.284 2.056 2.802 144 HE1 MET 15 HE1 MET 15 10.132 0.009 2.024 145 HE2 MET 15 HE2 MET 15 11.842 -0.398 1.894 146 HE3 MET 15 HE3 MET 15 11.230 1.060 1.118 147 HA PRO 16 HA PRO 16 7.932 5.046 8.954 148 HB2 PRO 16 HB2 PRO 16 6.579 6.485 6.702 149 HB3 PRO 16 HB1 PRO 16 6.968 7.067 8.331 150 HG2 PRO 16 HG2 PRO 16 8.405 7.759 6.200 151 HG3 PRO 16 HG1 PRO 16 9.146 7.510 7.790 152 HD2 PRO 16 HD2 PRO 16 9.328 5.835 5.361 153 HD3 PRO 16 HD1 PRO 16 10.430 5.937 6.750 154 H PHE 17 HN PHE 17 6.799 4.088 5.744 155 HA PHE 17 HA PHE 17 4.164 3.375 6.476 156 HB2 PHE 17 HB2 PHE 17 5.345 1.846 4.273 157 HB3 PHE 17 HB1 PHE 17 3.942 2.911 4.278 158 HD1 PHE 17 HD2 PHE 17 4.913 5.493 5.073 159 HD2 PHE 17 HD1 PHE 17 6.859 2.538 2.635 160 HE1 PHE 17 HE2 PHE 17 6.257 7.271 3.989 161 HE2 PHE 17 HE1 PHE 17 8.202 4.317 1.552 162 HZ PHE 17 HZ PHE 17 7.902 6.684 2.229 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 10.011 10.110 0.607 2 H2 LYS 1 HT2 LYS 1 11.455 9.376 0.094 3 H3 LYS 1 HT3 LYS 1 10.939 9.209 1.704 4 HA LYS 1 HA LYS 1 10.540 7.203 0.358 5 HB2 LYS 1 HB2 LYS 1 8.979 8.340 2.275 6 HB3 LYS 1 HB1 LYS 1 7.818 8.221 0.956 7 HG2 LYS 1 HG2 LYS 1 9.509 5.924 2.002 8 HG3 LYS 1 HG1 LYS 1 7.814 6.191 2.398 9 HD2 LYS 1 HD2 LYS 1 8.898 5.733 -0.401 10 HD3 LYS 1 HD1 LYS 1 8.076 4.525 0.581 11 HE2 LYS 1 HE2 LYS 1 6.208 6.422 0.720 12 HE3 LYS 1 HE1 LYS 1 6.952 6.929 -0.796 13 HZ1 LYS 1 HZ1 LYS 1 5.418 5.417 -1.524 14 HZ2 LYS 1 HZ2 LYS 1 5.560 4.425 -0.153 15 HZ3 LYS 1 HZ3 LYS 1 6.771 4.411 -1.344 16 H PHE 2 HN PHE 2 10.733 7.054 -1.825 17 HA PHE 2 HA PHE 2 8.474 8.063 -3.433 18 HB2 PHE 2 HB2 PHE 2 10.801 8.083 -5.059 19 HB3 PHE 2 HB1 PHE 2 9.797 9.449 -4.581 20 HD1 PHE 2 HD1 PHE 2 10.207 10.394 -2.169 21 HD2 PHE 2 HD2 PHE 2 13.023 7.973 -4.329 22 HE1 PHE 2 HE1 PHE 2 12.041 11.240 -0.729 23 HE2 PHE 2 HE2 PHE 2 14.856 8.821 -2.891 24 HZ PHE 2 HZ PHE 2 14.365 10.454 -1.091 25 H ARG 3 HN ARG 3 11.468 6.172 -3.906 26 HA ARG 3 HA ARG 3 9.805 4.003 -5.038 27 HB2 ARG 3 HB2 ARG 3 12.510 4.972 -5.979 28 HB3 ARG 3 HB1 ARG 3 11.672 3.556 -6.610 29 HG2 ARG 3 HG2 ARG 3 10.503 6.355 -6.606 30 HG3 ARG 3 HG1 ARG 3 11.337 5.646 -7.987 31 HD2 ARG 3 HD2 ARG 3 9.296 4.883 -8.602 32 HD3 ARG 3 HD1 ARG 3 9.505 3.681 -7.334 33 HE ARG 3 HE ARG 3 8.463 6.023 -6.171 34 HH11 ARG 3 HH21 ARG 3 7.610 3.516 -8.400 35 HH12 ARG 3 HH22 ARG 3 5.916 3.597 -8.054 36 HH21 ARG 3 HH11 ARG 3 6.242 6.134 -5.713 37 HH22 ARG 3 HH12 ARG 3 5.141 5.077 -6.533 38 H ARG 4 HN ARG 4 12.566 4.916 -3.085 39 HA ARG 4 HA ARG 4 14.043 3.648 -1.830 40 HB2 ARG 4 HB2 ARG 4 11.449 3.329 -0.947 41 HB3 ARG 4 HB1 ARG 4 12.005 1.665 -1.115 42 HG2 ARG 4 HG2 ARG 4 12.633 2.270 1.086 43 HG3 ARG 4 HG1 ARG 4 14.117 2.421 0.148 44 HD2 ARG 4 HD2 ARG 4 12.569 4.486 1.534 45 HD3 ARG 4 HD1 ARG 4 14.249 4.505 1.013 46 HE ARG 4 HE ARG 4 12.564 4.775 -1.245 47 HH11 ARG 4 HH21 ARG 4 13.633 6.446 1.592 48 HH12 ARG 4 HH22 ARG 4 13.445 8.023 0.900 49 HH21 ARG 4 HH11 ARG 4 12.312 6.841 -2.156 50 HH22 ARG 4 HH12 ARG 4 12.697 8.246 -1.220 51 H GLN 5 HN GLN 5 13.724 2.866 -4.637 52 HA GLN 5 HA GLN 5 13.802 -0.009 -4.760 53 HB2 GLN 5 HB2 GLN 5 14.436 0.335 -7.110 54 HB3 GLN 5 HB1 GLN 5 13.048 1.336 -6.678 55 HG2 GLN 5 HG2 GLN 5 14.921 3.112 -6.088 56 HG3 GLN 5 HG1 GLN 5 15.880 2.153 -7.215 57 HE21 GLN 5 HE21 GLN 5 14.071 4.876 -7.198 58 HE22 GLN 5 HE22 GLN 5 13.414 4.817 -8.762 59 H ARG 6 HN ARG 6 15.639 1.050 -2.858 60 HA ARG 6 HA ARG 6 18.175 0.096 -4.036 61 HB2 ARG 6 HB2 ARG 6 17.973 2.339 -2.020 62 HB3 ARG 6 HB1 ARG 6 19.419 1.780 -2.861 63 HG2 ARG 6 HG2 ARG 6 18.926 3.501 -4.281 64 HG3 ARG 6 HG1 ARG 6 17.820 2.320 -4.985 65 HD2 ARG 6 HD2 ARG 6 16.010 3.160 -3.514 66 HD3 ARG 6 HD1 ARG 6 17.118 4.360 -2.854 67 HE ARG 6 HE ARG 6 17.125 4.679 -5.629 68 HH11 ARG 6 HH21 ARG 6 14.926 4.872 -2.964 69 HH12 ARG 6 HH22 ARG 6 13.929 6.085 -3.696 70 HH21 ARG 6 HH11 ARG 6 15.822 6.270 -6.595 71 HH22 ARG 6 HH12 ARG 6 14.436 6.876 -5.751 72 HA PRO 7 HA PRO 7 16.776 -1.843 0.118 73 HB2 PRO 7 HB2 PRO 7 16.425 -4.392 -0.916 74 HB3 PRO 7 HB1 PRO 7 15.119 -3.223 -0.649 75 HG2 PRO 7 HG2 PRO 7 16.553 -3.921 -3.159 76 HG3 PRO 7 HG1 PRO 7 14.842 -3.535 -2.902 77 HD2 PRO 7 HD2 PRO 7 16.574 -1.731 -3.959 78 HD3 PRO 7 HD1 PRO 7 15.212 -1.242 -2.923 79 H ARG 8 HN ARG 8 18.912 -2.637 -2.519 80 HA ARG 8 HA ARG 8 20.501 -4.651 -1.533 81 HB2 ARG 8 HB2 ARG 8 21.452 -2.163 -2.973 82 HB3 ARG 8 HB1 ARG 8 22.335 -3.685 -2.848 83 HG2 ARG 8 HG2 ARG 8 21.286 -4.299 -4.753 84 HG3 ARG 8 HG1 ARG 8 19.827 -4.457 -3.775 85 HD2 ARG 8 HD2 ARG 8 19.450 -2.999 -5.738 86 HD3 ARG 8 HD1 ARG 8 19.244 -2.119 -4.226 87 HE ARG 8 HE ARG 8 21.916 -1.823 -5.039 88 HH11 ARG 8 HH21 ARG 8 18.712 -0.996 -6.054 89 HH12 ARG 8 HH22 ARG 8 19.198 0.455 -6.866 90 HH21 ARG 8 HH11 ARG 8 22.558 0.075 -6.103 91 HH22 ARG 8 HH12 ARG 8 21.374 1.061 -6.894 92 H LEU 9 HN LEU 9 20.353 -1.309 -0.512 93 HA LEU 9 HA LEU 9 22.320 -1.913 1.616 94 HB2 LEU 9 HB2 LEU 9 22.907 0.534 1.528 95 HB3 LEU 9 HB1 LEU 9 23.386 -0.382 0.099 96 HG LEU 9 HG LEU 9 20.681 0.592 -0.205 97 HD11 LEU 9 HD11 LEU 9 21.373 2.379 1.326 98 HD12 LEU 9 HD12 LEU 9 21.240 3.012 -0.316 99 HD13 LEU 9 HD13 LEU 9 22.827 2.659 0.368 100 HD21 LEU 9 HD21 LEU 9 21.679 1.567 -2.259 101 HD22 LEU 9 HD22 LEU 9 22.165 -0.113 -2.038 102 HD23 LEU 9 HD23 LEU 9 23.288 1.189 -1.643 103 H SER 10 HN SER 10 19.182 -0.936 0.796 104 HA SER 10 HA SER 10 18.735 0.318 3.426 105 HB2 SER 10 HB2 SER 10 17.172 0.352 0.849 106 HB3 SER 10 HB1 SER 10 16.472 0.886 2.374 107 HG SER 10 HG SER 10 17.381 2.700 1.712 108 H HIS 11 HN HIS 11 19.174 -2.435 3.409 109 HA HIS 11 HA HIS 11 16.480 -3.593 3.752 110 HB2 HIS 11 HB2 HIS 11 17.587 -5.772 3.635 111 HB3 HIS 11 HB1 HIS 11 17.996 -4.800 2.220 112 HD2 HIS 11 HD2 HIS 11 20.615 -3.312 2.748 113 HE1 HIS 11 HE1 HIS 11 22.059 -6.563 5.022 114 HE2 HIS 11 HE2 HIS 11 22.721 -4.430 3.814 115 H LYS 12 HN LYS 12 18.252 -1.844 5.600 116 HA LYS 12 HA LYS 12 17.533 -3.233 8.028 117 HB2 LYS 12 HB2 LYS 12 20.212 -3.472 6.982 118 HB3 LYS 12 HB1 LYS 12 20.231 -2.608 8.519 119 HG2 LYS 12 HG2 LYS 12 19.012 -4.396 9.609 120 HG3 LYS 12 HG1 LYS 12 18.776 -5.229 8.073 121 HD2 LYS 12 HD2 LYS 12 21.585 -4.674 8.483 122 HD3 LYS 12 HD1 LYS 12 20.929 -5.553 9.865 123 HE2 LYS 12 HE2 LYS 12 20.518 -6.388 6.980 124 HE3 LYS 12 HE1 LYS 12 21.773 -7.050 8.029 125 HZ1 LYS 12 HZ1 LYS 12 20.276 -8.185 9.266 126 HZ2 LYS 12 HZ2 LYS 12 19.388 -8.140 7.819 127 HZ3 LYS 12 HZ3 LYS 12 19.046 -7.036 9.063 128 H GLY 13 HN GLY 13 18.852 -0.505 6.322 129 HA2 GLY 13 HA2 GLY 13 19.438 1.329 8.273 130 HA3 GLY 13 HA1 GLY 13 18.653 1.756 6.755 131 HA PRO 14 HA PRO 14 14.661 2.626 8.382 132 HB2 PRO 14 HB2 PRO 14 13.669 -0.138 7.795 133 HB3 PRO 14 HB1 PRO 14 12.942 1.431 7.392 134 HG2 PRO 14 HG2 PRO 14 14.199 0.001 5.549 135 HG3 PRO 14 HG1 PRO 14 14.336 1.767 5.594 136 HD2 PRO 14 HD2 PRO 14 16.351 -0.293 6.365 137 HD3 PRO 14 HD1 PRO 14 16.599 1.341 5.710 138 H MET 15 HN MET 15 12.851 1.658 9.948 139 HA MET 15 HA MET 15 14.217 0.955 12.372 140 HB2 MET 15 HB2 MET 15 11.518 0.649 12.893 141 HB3 MET 15 HB1 MET 15 12.441 2.136 13.103 142 HG2 MET 15 HG2 MET 15 11.154 1.370 10.473 143 HG3 MET 15 HG1 MET 15 10.329 2.338 11.693 144 HE1 MET 15 HE1 MET 15 10.322 4.989 11.252 145 HE2 MET 15 HE2 MET 15 9.904 3.888 9.942 146 HE3 MET 15 HE3 MET 15 10.923 5.288 9.615 147 HA PRO 16 HA PRO 16 14.020 -3.444 12.653 148 HB2 PRO 16 HB2 PRO 16 11.958 -3.088 14.798 149 HB3 PRO 16 HB1 PRO 16 13.412 -4.105 14.798 150 HG2 PRO 16 HG2 PRO 16 13.309 -1.788 16.103 151 HG3 PRO 16 HG1 PRO 16 14.790 -2.353 15.312 152 HD2 PRO 16 HD2 PRO 16 12.980 -0.148 14.531 153 HD3 PRO 16 HD1 PRO 16 14.692 -0.405 14.129 154 H PHE 17 HN PHE 17 10.908 -1.769 12.873 155 HA PHE 17 HA PHE 17 9.298 -3.930 11.995 156 HB2 PHE 17 HB2 PHE 17 8.265 -1.281 11.361 157 HB3 PHE 17 HB1 PHE 17 7.616 -2.507 12.447 158 HD1 PHE 17 HD2 PHE 17 9.477 -2.903 14.530 159 HD2 PHE 17 HD1 PHE 17 8.617 0.752 12.445 160 HE1 PHE 17 HE2 PHE 17 10.275 -1.601 16.482 161 HE2 PHE 17 HE1 PHE 17 9.416 2.054 14.396 162 HZ PHE 17 HZ PHE 17 10.246 0.878 16.415 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 6.120 5.567 -0.897 2 H2 LYS 1 HT2 LYS 1 5.780 4.938 -2.438 3 H3 LYS 1 HT3 LYS 1 5.454 6.568 -2.093 4 HA LYS 1 HA LYS 1 7.740 7.109 -1.956 5 HB2 LYS 1 HB2 LYS 1 9.463 5.353 -2.219 6 HB3 LYS 1 HB1 LYS 1 8.455 5.052 -0.804 7 HG2 LYS 1 HG2 LYS 1 7.980 3.017 -1.634 8 HG3 LYS 1 HG1 LYS 1 7.143 3.804 -2.973 9 HD2 LYS 1 HD2 LYS 1 9.370 4.013 -4.140 10 HD3 LYS 1 HD1 LYS 1 10.067 3.019 -2.860 11 HE2 LYS 1 HE2 LYS 1 8.241 2.246 -5.074 12 HE3 LYS 1 HE1 LYS 1 9.526 1.319 -4.299 13 HZ1 LYS 1 HZ1 LYS 1 7.967 1.321 -2.287 14 HZ2 LYS 1 HZ2 LYS 1 7.597 0.287 -3.583 15 HZ3 LYS 1 HZ3 LYS 1 6.752 1.749 -3.390 16 H PHE 2 HN PHE 2 9.481 6.494 -3.879 17 HA PHE 2 HA PHE 2 7.870 6.690 -6.340 18 HB2 PHE 2 HB2 PHE 2 10.638 7.298 -6.774 19 HB3 PHE 2 HB1 PHE 2 9.243 8.369 -6.891 20 HD1 PHE 2 HD1 PHE 2 11.501 6.781 -4.357 21 HD2 PHE 2 HD2 PHE 2 8.991 10.121 -5.355 22 HE1 PHE 2 HE1 PHE 2 12.213 7.936 -2.282 23 HE2 PHE 2 HE2 PHE 2 9.703 11.276 -3.279 24 HZ PHE 2 HZ PHE 2 11.314 10.183 -1.743 25 H ARG 3 HN ARG 3 11.215 5.635 -5.744 26 HA ARG 3 HA ARG 3 10.612 3.127 -7.197 27 HB2 ARG 3 HB2 ARG 3 13.115 4.822 -7.335 28 HB3 ARG 3 HB1 ARG 3 12.912 3.256 -8.117 29 HG2 ARG 3 HG2 ARG 3 11.123 5.656 -8.609 30 HG3 ARG 3 HG1 ARG 3 12.477 5.208 -9.644 31 HD2 ARG 3 HD2 ARG 3 10.936 3.989 -10.781 32 HD3 ARG 3 HD1 ARG 3 11.111 2.829 -9.469 33 HE ARG 3 HE ARG 3 9.198 4.759 -8.717 34 HH11 ARG 3 HH21 ARG 3 9.698 2.189 -10.981 35 HH12 ARG 3 HH22 ARG 3 8.020 1.778 -11.093 36 HH21 ARG 3 HH11 ARG 3 6.996 4.224 -8.859 37 HH22 ARG 3 HH12 ARG 3 6.490 2.930 -9.893 38 H ARG 4 HN ARG 4 13.313 4.517 -5.327 39 HA ARG 4 HA ARG 4 14.721 3.488 -3.801 40 HB2 ARG 4 HB2 ARG 4 12.211 3.972 -2.745 41 HB3 ARG 4 HB1 ARG 4 12.506 2.291 -2.305 42 HG2 ARG 4 HG2 ARG 4 13.444 3.527 -0.522 43 HG3 ARG 4 HG1 ARG 4 14.830 3.094 -1.517 44 HD2 ARG 4 HD2 ARG 4 13.687 5.740 -0.941 45 HD3 ARG 4 HD1 ARG 4 15.314 5.308 -1.457 46 HE ARG 4 HE ARG 4 13.480 5.002 -3.612 47 HH11 ARG 4 HH21 ARG 4 15.129 7.359 -1.687 48 HH12 ARG 4 HH22 ARG 4 15.160 8.557 -2.936 49 HH21 ARG 4 HH11 ARG 4 13.518 6.568 -5.254 50 HH22 ARG 4 HH12 ARG 4 14.249 8.111 -4.955 51 H GLN 5 HN GLN 5 13.980 1.856 -6.118 52 HA GLN 5 HA GLN 5 13.575 -0.844 -5.209 53 HB2 GLN 5 HB2 GLN 5 14.043 -1.454 -7.553 54 HB3 GLN 5 HB1 GLN 5 12.856 -0.153 -7.447 55 HG2 GLN 5 HG2 GLN 5 14.274 0.718 -9.061 56 HG3 GLN 5 HG1 GLN 5 15.013 1.383 -7.605 57 HE21 GLN 5 HE21 GLN 5 17.125 0.653 -7.039 58 HE22 GLN 5 HE22 GLN 5 17.999 -0.463 -7.973 59 H ARG 6 HN ARG 6 15.867 0.719 -4.111 60 HA ARG 6 HA ARG 6 18.007 -1.205 -4.792 61 HB2 ARG 6 HB2 ARG 6 19.615 0.674 -4.282 62 HB3 ARG 6 HB1 ARG 6 18.672 0.885 -5.758 63 HG2 ARG 6 HG2 ARG 6 17.443 1.960 -3.279 64 HG3 ARG 6 HG1 ARG 6 18.883 2.801 -3.850 65 HD2 ARG 6 HD2 ARG 6 16.419 2.203 -5.513 66 HD3 ARG 6 HD1 ARG 6 16.838 3.773 -4.831 67 HE ARG 6 HE ARG 6 18.892 2.625 -6.526 68 HH11 ARG 6 HH21 ARG 6 16.032 4.560 -6.309 69 HH12 ARG 6 HH22 ARG 6 16.350 5.439 -7.767 70 HH21 ARG 6 HH11 ARG 6 19.316 3.774 -8.439 71 HH22 ARG 6 HH12 ARG 6 18.209 4.994 -8.973 72 HA PRO 7 HA PRO 7 16.933 -0.806 -0.157 73 HB2 PRO 7 HB2 PRO 7 16.032 -3.403 0.134 74 HB3 PRO 7 HB1 PRO 7 14.978 -2.005 -0.147 75 HG2 PRO 7 HG2 PRO 7 15.969 -4.047 -2.070 76 HG3 PRO 7 HG1 PRO 7 14.383 -3.261 -1.971 77 HD2 PRO 7 HD2 PRO 7 16.250 -2.519 -3.805 78 HD3 PRO 7 HD1 PRO 7 15.096 -1.364 -3.098 79 H ARG 8 HN ARG 8 18.720 -2.780 -2.292 80 HA ARG 8 HA ARG 8 20.027 -4.656 -0.812 81 HB2 ARG 8 HB2 ARG 8 21.571 -2.782 -2.599 82 HB3 ARG 8 HB1 ARG 8 21.834 -4.506 -2.332 83 HG2 ARG 8 HG2 ARG 8 19.553 -3.197 -3.834 84 HG3 ARG 8 HG1 ARG 8 20.768 -4.303 -4.473 85 HD2 ARG 8 HD2 ARG 8 18.478 -4.919 -2.610 86 HD3 ARG 8 HD1 ARG 8 18.850 -5.653 -4.168 87 HE ARG 8 HE ARG 8 20.989 -6.107 -2.360 88 HH11 ARG 8 HH21 ARG 8 17.711 -7.005 -3.015 89 HH12 ARG 8 HH22 ARG 8 17.857 -8.577 -2.305 90 HH21 ARG 8 HH11 ARG 8 21.186 -8.167 -1.428 91 HH22 ARG 8 HH12 ARG 8 19.823 -9.235 -1.407 92 H LEU 9 HN LEU 9 20.305 -1.194 -0.567 93 HA LEU 9 HA LEU 9 22.496 -1.450 1.386 94 HB2 LEU 9 HB2 LEU 9 22.558 1.066 1.198 95 HB3 LEU 9 HB1 LEU 9 22.940 0.206 -0.294 96 HG LEU 9 HG LEU 9 20.079 0.647 -0.053 97 HD11 LEU 9 HD11 LEU 9 21.883 3.087 -0.030 98 HD12 LEU 9 HD12 LEU 9 20.757 2.624 1.245 99 HD13 LEU 9 HD13 LEU 9 20.146 3.108 -0.338 100 HD21 LEU 9 HD21 LEU 9 21.276 0.081 -2.136 101 HD22 LEU 9 HD22 LEU 9 22.181 1.592 -2.031 102 HD23 LEU 9 HD23 LEU 9 20.438 1.625 -2.300 103 H SER 10 HN SER 10 19.120 -0.773 1.086 104 HA SER 10 HA SER 10 18.992 0.144 3.888 105 HB2 SER 10 HB2 SER 10 17.248 1.459 3.307 106 HB3 SER 10 HB1 SER 10 17.827 1.225 1.659 107 HG SER 10 HG SER 10 15.848 0.469 1.455 108 H HIS 11 HN HIS 11 19.363 -2.640 2.954 109 HA HIS 11 HA HIS 11 16.927 -4.076 3.273 110 HB2 HIS 11 HB2 HIS 11 18.332 -6.041 3.390 111 HB3 HIS 11 HB1 HIS 11 18.979 -4.960 2.157 112 HD2 HIS 11 HD2 HIS 11 20.716 -2.945 4.124 113 HE1 HIS 11 HE1 HIS 11 22.616 -6.481 5.434 114 HE2 HIS 11 HE2 HIS 11 22.791 -3.950 5.350 115 H LYS 12 HN LYS 12 18.367 -2.159 5.439 116 HA LYS 12 HA LYS 12 17.073 -3.416 7.682 117 HB2 LYS 12 HB2 LYS 12 19.831 -4.019 7.194 118 HB3 LYS 12 HB1 LYS 12 19.713 -3.029 8.651 119 HG2 LYS 12 HG2 LYS 12 18.060 -4.556 9.600 120 HG3 LYS 12 HG1 LYS 12 18.061 -5.516 8.120 121 HD2 LYS 12 HD2 LYS 12 20.770 -5.240 8.968 122 HD3 LYS 12 HD1 LYS 12 19.818 -5.732 10.370 123 HE2 LYS 12 HE2 LYS 12 19.755 -7.102 7.664 124 HE3 LYS 12 HE1 LYS 12 20.641 -7.687 9.071 125 HZ1 LYS 12 HZ1 LYS 12 17.958 -7.100 9.760 126 HZ2 LYS 12 HZ2 LYS 12 18.800 -8.571 9.887 127 HZ3 LYS 12 HZ3 LYS 12 17.997 -8.171 8.445 128 H GLY 13 HN GLY 13 17.810 -0.796 6.015 129 HA2 GLY 13 HA2 GLY 13 18.749 1.093 7.902 130 HA3 GLY 13 HA1 GLY 13 17.857 1.469 6.431 131 HA PRO 14 HA PRO 14 13.964 2.264 8.323 132 HB2 PRO 14 HB2 PRO 14 12.971 -0.518 7.847 133 HB3 PRO 14 HB1 PRO 14 12.212 1.035 7.447 134 HG2 PRO 14 HG2 PRO 14 13.369 -0.437 5.572 135 HG3 PRO 14 HG1 PRO 14 13.491 1.331 5.561 136 HD2 PRO 14 HD2 PRO 14 15.569 -0.691 6.283 137 HD3 PRO 14 HD1 PRO 14 15.762 0.915 5.546 138 H MET 15 HN MET 15 12.227 1.127 9.956 139 HA MET 15 HA MET 15 13.295 1.000 12.443 140 HB2 MET 15 HB2 MET 15 10.851 -0.155 11.211 141 HB3 MET 15 HB1 MET 15 11.295 -0.763 12.804 142 HG2 MET 15 HG2 MET 15 11.112 1.354 13.805 143 HG3 MET 15 HG1 MET 15 11.262 2.199 12.265 144 HE1 MET 15 HE1 MET 15 8.786 3.081 10.953 145 HE2 MET 15 HE2 MET 15 8.156 1.540 10.378 146 HE3 MET 15 HE3 MET 15 9.895 1.818 10.404 147 HA PRO 16 HA PRO 16 15.792 -2.574 13.189 148 HB2 PRO 16 HB2 PRO 16 13.654 -3.451 15.098 149 HB3 PRO 16 HB1 PRO 16 15.410 -3.384 15.338 150 HG2 PRO 16 HG2 PRO 16 13.768 -1.547 16.348 151 HG3 PRO 16 HG1 PRO 16 15.391 -1.140 15.769 152 HD2 PRO 16 HD2 PRO 16 12.769 -0.483 14.583 153 HD3 PRO 16 HD1 PRO 16 14.345 0.301 14.345 154 H PHE 17 HN PHE 17 12.352 -2.948 12.669 155 HA PHE 17 HA PHE 17 12.407 -5.734 12.043 156 HB2 PHE 17 HB2 PHE 17 10.224 -4.124 10.909 157 HB3 PHE 17 HB1 PHE 17 10.154 -5.539 11.958 158 HD1 PHE 17 HD1 PHE 17 11.663 -4.746 14.323 159 HD2 PHE 17 HD2 PHE 17 8.965 -2.428 11.913 160 HE1 PHE 17 HE1 PHE 17 11.187 -3.282 16.264 161 HE2 PHE 17 HE2 PHE 17 8.494 -0.962 13.854 162 HZ PHE 17 HZ PHE 17 9.605 -1.388 16.030 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 10.596 13.535 -0.968 2 H2 LYS 1 HT2 LYS 1 11.750 12.298 -1.127 3 H3 LYS 1 HT3 LYS 1 10.149 12.039 -1.632 4 HA LYS 1 HA LYS 1 10.354 13.396 -3.479 5 HB2 LYS 1 HB2 LYS 1 11.480 15.227 -2.131 6 HB3 LYS 1 HB1 LYS 1 13.001 14.371 -2.360 7 HG2 LYS 1 HG2 LYS 1 12.760 16.155 -4.034 8 HG3 LYS 1 HG1 LYS 1 12.740 14.581 -4.818 9 HD2 LYS 1 HD2 LYS 1 10.535 14.752 -5.421 10 HD3 LYS 1 HD1 LYS 1 10.105 15.675 -3.978 11 HE2 LYS 1 HE2 LYS 1 11.030 17.694 -4.888 12 HE3 LYS 1 HE1 LYS 1 11.782 16.820 -6.222 13 HZ1 LYS 1 HZ1 LYS 1 9.853 17.742 -7.118 14 HZ2 LYS 1 HZ2 LYS 1 8.910 17.349 -5.759 15 HZ3 LYS 1 HZ3 LYS 1 9.431 16.126 -6.818 16 H PHE 2 HN PHE 2 11.687 13.004 -5.403 17 HA PHE 2 HA PHE 2 12.614 11.412 -6.779 18 HB2 PHE 2 HB2 PHE 2 15.004 10.906 -6.209 19 HB3 PHE 2 HB1 PHE 2 14.612 12.625 -6.215 20 HD1 PHE 2 HD2 PHE 2 15.016 9.666 -3.981 21 HD2 PHE 2 HD1 PHE 2 14.912 13.949 -4.271 22 HE1 PHE 2 HE2 PHE 2 15.787 9.842 -1.630 23 HE2 PHE 2 HE1 PHE 2 15.681 14.127 -1.921 24 HZ PHE 2 HZ PHE 2 16.120 12.074 -0.600 25 H ARG 3 HN ARG 3 14.211 9.260 -6.456 26 HA ARG 3 HA ARG 3 12.506 7.435 -4.881 27 HB2 ARG 3 HB2 ARG 3 14.353 6.800 -7.191 28 HB3 ARG 3 HB1 ARG 3 13.233 5.686 -6.409 29 HG2 ARG 3 HG2 ARG 3 12.454 8.219 -7.888 30 HG3 ARG 3 HG1 ARG 3 12.284 6.578 -8.513 31 HD2 ARG 3 HD2 ARG 3 10.169 6.839 -7.651 32 HD3 ARG 3 HD1 ARG 3 10.975 6.251 -6.200 33 HE ARG 3 HE ARG 3 11.174 9.086 -6.361 34 HH11 ARG 3 HH21 ARG 3 8.965 6.498 -5.727 35 HH12 ARG 3 HH22 ARG 3 7.956 7.436 -4.678 36 HH21 ARG 3 HH11 ARG 3 9.855 10.320 -4.987 37 HH22 ARG 3 HH12 ARG 3 8.459 9.598 -4.258 38 H ARG 4 HN ARG 4 15.802 7.041 -6.132 39 HA ARG 4 HA ARG 4 17.633 6.067 -5.106 40 HB2 ARG 4 HB2 ARG 4 16.912 8.231 -3.113 41 HB3 ARG 4 HB1 ARG 4 18.486 7.447 -3.245 42 HG2 ARG 4 HG2 ARG 4 17.377 8.596 -5.753 43 HG3 ARG 4 HG1 ARG 4 17.882 9.753 -4.524 44 HD2 ARG 4 HD2 ARG 4 19.615 8.868 -6.296 45 HD3 ARG 4 HD1 ARG 4 20.106 9.098 -4.621 46 HE ARG 4 HE ARG 4 19.294 6.521 -4.623 47 HH11 ARG 4 HH21 ARG 4 21.349 8.361 -6.715 48 HH12 ARG 4 HH22 ARG 4 22.332 7.009 -7.163 49 HH21 ARG 4 HH11 ARG 4 20.578 4.745 -5.209 50 HH22 ARG 4 HH12 ARG 4 21.897 4.962 -6.310 51 H GLN 5 HN GLN 5 16.052 4.169 -4.704 52 HA GLN 5 HA GLN 5 15.477 3.767 -1.860 53 HB2 GLN 5 HB2 GLN 5 14.901 1.610 -3.790 54 HB3 GLN 5 HB1 GLN 5 13.880 2.296 -2.527 55 HG2 GLN 5 HG2 GLN 5 13.742 4.386 -4.031 56 HG3 GLN 5 HG1 GLN 5 14.386 3.353 -5.307 57 HE21 GLN 5 HE21 GLN 5 11.530 4.565 -4.478 58 HE22 GLN 5 HE22 GLN 5 10.504 3.250 -4.791 59 H ARG 6 HN ARG 6 16.843 1.740 -4.463 60 HA ARG 6 HA ARG 6 18.446 0.095 -4.406 61 HB2 ARG 6 HB2 ARG 6 19.788 1.855 -2.352 62 HB3 ARG 6 HB1 ARG 6 20.552 0.751 -3.496 63 HG2 ARG 6 HG2 ARG 6 19.023 3.277 -4.190 64 HG3 ARG 6 HG1 ARG 6 20.768 3.045 -4.314 65 HD2 ARG 6 HD2 ARG 6 20.138 1.020 -5.840 66 HD3 ARG 6 HD1 ARG 6 18.579 1.829 -5.981 67 HE ARG 6 HE ARG 6 20.326 3.820 -6.554 68 HH11 ARG 6 HH21 ARG 6 19.975 0.552 -7.634 69 HH12 ARG 6 HH22 ARG 6 20.615 0.859 -9.214 70 HH21 ARG 6 HH11 ARG 6 21.168 4.230 -8.624 71 HH22 ARG 6 HH12 ARG 6 21.290 2.941 -9.774 72 HA PRO 7 HA PRO 7 16.510 -1.658 -0.521 73 HB2 PRO 7 HB2 PRO 7 16.522 -4.008 -2.352 74 HB3 PRO 7 HB1 PRO 7 15.231 -3.409 -1.293 75 HG2 PRO 7 HG2 PRO 7 15.140 -3.075 -3.935 76 HG3 PRO 7 HG1 PRO 7 14.523 -1.848 -2.816 77 HD2 PRO 7 HD2 PRO 7 17.045 -1.833 -4.421 78 HD3 PRO 7 HD1 PRO 7 16.007 -0.474 -3.937 79 H ARG 8 HN ARG 8 19.194 -2.416 -2.564 80 HA ARG 8 HA ARG 8 20.350 -4.605 -1.290 81 HB2 ARG 8 HB2 ARG 8 21.971 -2.291 -2.336 82 HB3 ARG 8 HB1 ARG 8 22.367 -4.009 -2.364 83 HG2 ARG 8 HG2 ARG 8 20.265 -2.573 -4.004 84 HG3 ARG 8 HG1 ARG 8 21.690 -3.426 -4.593 85 HD2 ARG 8 HD2 ARG 8 19.177 -4.586 -3.397 86 HD3 ARG 8 HD1 ARG 8 19.919 -4.946 -4.953 87 HE ARG 8 HE ARG 8 21.673 -5.611 -2.799 88 HH11 ARG 8 HH21 ARG 8 18.838 -6.614 -4.512 89 HH12 ARG 8 HH22 ARG 8 19.064 -8.297 -4.172 90 HH21 ARG 8 HH11 ARG 8 21.975 -7.815 -2.353 91 HH22 ARG 8 HH12 ARG 8 20.838 -8.977 -2.951 92 H LEU 9 HN LEU 9 20.717 -1.141 -0.578 93 HA LEU 9 HA LEU 9 22.080 -1.847 1.943 94 HB2 LEU 9 HB2 LEU 9 22.691 0.597 1.968 95 HB3 LEU 9 HB1 LEU 9 23.373 -0.314 0.620 96 HG LEU 9 HG LEU 9 20.764 0.667 -0.110 97 HD11 LEU 9 HD11 LEU 9 21.196 2.412 1.585 98 HD12 LEU 9 HD12 LEU 9 21.252 3.084 -0.045 99 HD13 LEU 9 HD13 LEU 9 22.750 2.760 0.828 100 HD21 LEU 9 HD21 LEU 9 23.574 1.315 -1.060 101 HD22 LEU 9 HD22 LEU 9 22.094 1.714 -1.932 102 HD23 LEU 9 HD23 LEU 9 22.541 0.027 -1.681 103 H SER 10 HN SER 10 19.048 -1.303 0.879 104 HA SER 10 HA SER 10 18.229 0.339 3.181 105 HB2 SER 10 HB2 SER 10 17.384 0.265 0.503 106 HB3 SER 10 HB1 SER 10 16.065 -0.440 1.434 107 HG SER 10 HG SER 10 17.385 1.986 2.093 108 H HIS 11 HN HIS 11 19.066 -2.556 3.200 109 HA HIS 11 HA HIS 11 16.561 -3.774 4.181 110 HB2 HIS 11 HB2 HIS 11 17.548 -5.900 3.785 111 HB3 HIS 11 HB1 HIS 11 17.934 -4.922 2.368 112 HD2 HIS 11 HD2 HIS 11 20.634 -3.470 3.020 113 HE1 HIS 11 HE1 HIS 11 22.055 -7.061 4.728 114 HE2 HIS 11 HE2 HIS 11 22.741 -4.791 3.820 115 H LYS 12 HN LYS 12 19.318 -2.226 5.245 116 HA LYS 12 HA LYS 12 18.969 -3.347 7.943 117 HB2 LYS 12 HB2 LYS 12 21.484 -3.273 6.329 118 HB3 LYS 12 HB1 LYS 12 21.589 -3.002 8.069 119 HG2 LYS 12 HG2 LYS 12 19.944 -5.304 7.095 120 HG3 LYS 12 HG1 LYS 12 21.700 -5.461 7.062 121 HD2 LYS 12 HD2 LYS 12 21.888 -5.160 9.401 122 HD3 LYS 12 HD1 LYS 12 20.260 -4.496 9.532 123 HE2 LYS 12 HE2 LYS 12 20.544 -7.265 8.452 124 HE3 LYS 12 HE1 LYS 12 20.781 -7.032 10.183 125 HZ1 LYS 12 HZ1 LYS 12 18.564 -5.557 9.609 126 HZ2 LYS 12 HZ2 LYS 12 18.579 -7.096 10.328 127 HZ3 LYS 12 HZ3 LYS 12 18.367 -6.941 8.650 128 H GLY 13 HN GLY 13 19.846 -0.729 5.826 129 HA2 GLY 13 HA2 GLY 13 19.574 1.141 8.089 130 HA3 GLY 13 HA1 GLY 13 20.958 1.287 7.008 131 HA PRO 14 HA PRO 14 16.802 2.016 4.376 132 HB2 PRO 14 HB2 PRO 14 15.320 3.107 6.738 133 HB3 PRO 14 HB1 PRO 14 14.702 2.224 5.328 134 HG2 PRO 14 HG2 PRO 14 14.983 1.022 7.673 135 HG3 PRO 14 HG1 PRO 14 15.345 0.179 6.157 136 HD2 PRO 14 HD2 PRO 14 17.230 1.249 8.208 137 HD3 PRO 14 HD1 PRO 14 17.414 -0.148 7.125 138 H MET 15 HN MET 15 16.880 4.211 7.196 139 HA MET 15 HA MET 15 16.631 6.622 5.992 140 HB2 MET 15 HB2 MET 15 18.010 5.669 8.416 141 HB3 MET 15 HB1 MET 15 18.552 7.238 7.826 142 HG2 MET 15 HG2 MET 15 16.394 8.186 8.004 143 HG3 MET 15 HG1 MET 15 15.613 6.610 8.101 144 HE1 MET 15 HE1 MET 15 17.464 5.086 10.785 145 HE2 MET 15 HE2 MET 15 16.139 4.951 9.635 146 HE3 MET 15 HE3 MET 15 15.793 5.284 11.329 147 HA PRO 16 HA PRO 16 19.877 7.671 3.189 148 HB2 PRO 16 HB2 PRO 16 20.716 9.748 5.183 149 HB3 PRO 16 HB1 PRO 16 20.475 9.907 3.432 150 HG2 PRO 16 HG2 PRO 16 18.673 10.781 5.181 151 HG3 PRO 16 HG1 PRO 16 18.199 10.065 3.631 152 HD2 PRO 16 HD2 PRO 16 17.943 8.950 6.361 153 HD3 PRO 16 HD1 PRO 16 17.028 8.562 4.889 154 H PHE 17 HN PHE 17 20.790 7.642 6.616 155 HA PHE 17 HA PHE 17 23.556 7.137 6.171 156 HB2 PHE 17 HB2 PHE 17 22.565 6.206 8.730 157 HB3 PHE 17 HB1 PHE 17 23.685 7.519 8.378 158 HD1 PHE 17 HD2 PHE 17 22.328 9.532 6.990 159 HD2 PHE 17 HD1 PHE 17 20.711 6.887 9.964 160 HE1 PHE 17 HE2 PHE 17 20.553 11.186 7.496 161 HE2 PHE 17 HE1 PHE 17 18.935 8.539 10.467 162 HZ PHE 17 HZ PHE 17 18.854 10.689 9.233 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 8.060 7.004 -12.020 2 H2 LYS 1 HT2 LYS 1 8.217 5.935 -13.332 3 H3 LYS 1 HT3 LYS 1 9.513 6.943 -12.893 4 HA LYS 1 HA LYS 1 9.743 4.572 -12.185 5 HB2 LYS 1 HB2 LYS 1 10.525 5.197 -9.910 6 HB3 LYS 1 HB1 LYS 1 11.036 6.368 -11.127 7 HG2 LYS 1 HG2 LYS 1 10.055 7.975 -9.896 8 HG3 LYS 1 HG1 LYS 1 8.498 7.236 -10.273 9 HD2 LYS 1 HD2 LYS 1 8.690 7.381 -7.864 10 HD3 LYS 1 HD1 LYS 1 8.841 5.685 -8.322 11 HE2 LYS 1 HE2 LYS 1 10.825 5.617 -7.267 12 HE3 LYS 1 HE1 LYS 1 11.451 6.776 -8.439 13 HZ1 LYS 1 HZ1 LYS 1 10.484 7.214 -5.725 14 HZ2 LYS 1 HZ2 LYS 1 10.119 8.416 -6.867 15 HZ3 LYS 1 HZ3 LYS 1 11.735 7.987 -6.569 16 H PHE 2 HN PHE 2 9.304 3.674 -9.692 17 HA PHE 2 HA PHE 2 6.368 3.603 -9.354 18 HB2 PHE 2 HB2 PHE 2 7.115 1.094 -8.594 19 HB3 PHE 2 HB1 PHE 2 6.493 1.502 -10.193 20 HD1 PHE 2 HD1 PHE 2 8.238 2.312 -11.956 21 HD2 PHE 2 HD2 PHE 2 9.256 0.153 -8.385 22 HE1 PHE 2 HE1 PHE 2 10.401 1.649 -12.972 23 HE2 PHE 2 HE2 PHE 2 11.418 -0.509 -9.401 24 HZ PHE 2 HZ PHE 2 11.991 0.239 -11.695 25 H ARG 3 HN ARG 3 8.819 1.744 -7.651 26 HA ARG 3 HA ARG 3 8.185 3.262 -5.189 27 HB2 ARG 3 HB2 ARG 3 8.986 0.357 -5.465 28 HB3 ARG 3 HB1 ARG 3 8.608 1.185 -3.956 29 HG2 ARG 3 HG2 ARG 3 6.690 0.869 -6.288 30 HG3 ARG 3 HG1 ARG 3 6.672 -0.125 -4.832 31 HD2 ARG 3 HD2 ARG 3 5.166 1.440 -4.124 32 HD3 ARG 3 HD1 ARG 3 6.621 2.337 -3.703 33 HE ARG 3 HE ARG 3 5.964 2.899 -6.387 34 HH11 ARG 3 HH21 ARG 3 4.790 3.375 -3.166 35 HH12 ARG 3 HH22 ARG 3 3.990 4.866 -3.533 36 HH21 ARG 3 HH11 ARG 3 4.917 4.853 -6.873 37 HH22 ARG 3 HH12 ARG 3 4.061 5.703 -5.630 38 H ARG 4 HN ARG 4 10.721 1.209 -6.641 39 HA ARG 4 HA ARG 4 13.004 1.184 -6.270 40 HB2 ARG 4 HB2 ARG 4 12.558 4.160 -6.622 41 HB3 ARG 4 HB1 ARG 4 14.074 3.299 -6.882 42 HG2 ARG 4 HG2 ARG 4 11.734 2.229 -8.359 43 HG3 ARG 4 HG1 ARG 4 12.286 3.822 -8.865 44 HD2 ARG 4 HD2 ARG 4 13.339 1.695 -9.957 45 HD3 ARG 4 HD1 ARG 4 14.385 3.039 -9.507 46 HE ARG 4 HE ARG 4 14.444 1.501 -7.285 47 HH11 ARG 4 HH21 ARG 4 14.826 0.822 -10.657 48 HH12 ARG 4 HH22 ARG 4 15.887 -0.522 -10.404 49 HH21 ARG 4 HH11 ARG 4 15.829 -0.264 -6.948 50 HH22 ARG 4 HH12 ARG 4 16.456 -1.136 -8.307 51 H GLN 5 HN GLN 5 13.116 0.510 -4.117 52 HA GLN 5 HA GLN 5 13.349 2.633 -2.083 53 HB2 GLN 5 HB2 GLN 5 13.012 0.844 -0.437 54 HB3 GLN 5 HB1 GLN 5 11.690 0.882 -1.604 55 HG2 GLN 5 HG2 GLN 5 13.326 -0.824 -2.885 56 HG3 GLN 5 HG1 GLN 5 13.825 -1.156 -1.227 57 HE21 GLN 5 HE21 GLN 5 10.884 -0.975 -3.290 58 HE22 GLN 5 HE22 GLN 5 10.000 -2.104 -2.382 59 H ARG 6 HN ARG 6 15.092 0.223 -3.832 60 HA ARG 6 HA ARG 6 17.293 -0.437 -3.808 61 HB2 ARG 6 HB2 ARG 6 17.371 2.361 -2.745 62 HB3 ARG 6 HB1 ARG 6 18.847 1.395 -2.743 63 HG2 ARG 6 HG2 ARG 6 18.530 2.760 -4.834 64 HG3 ARG 6 HG1 ARG 6 18.678 1.027 -5.132 65 HD2 ARG 6 HD2 ARG 6 16.391 0.784 -5.584 66 HD3 ARG 6 HD1 ARG 6 15.969 2.264 -4.728 67 HE ARG 6 HE ARG 6 16.328 3.412 -6.684 68 HH11 ARG 6 HH21 ARG 6 17.947 0.360 -6.767 69 HH12 ARG 6 HH22 ARG 6 18.472 0.525 -8.410 70 HH21 ARG 6 HH11 ARG 6 17.011 3.640 -8.841 71 HH22 ARG 6 HH12 ARG 6 17.941 2.382 -9.584 72 HA PRO 7 HA PRO 7 17.071 -1.745 0.614 73 HB2 PRO 7 HB2 PRO 7 16.589 -4.371 0.212 74 HB3 PRO 7 HB1 PRO 7 15.297 -3.156 0.170 75 HG2 PRO 7 HG2 PRO 7 16.657 -4.544 -2.068 76 HG3 PRO 7 HG1 PRO 7 14.966 -4.048 -1.902 77 HD2 PRO 7 HD2 PRO 7 16.911 -2.658 -3.341 78 HD3 PRO 7 HD1 PRO 7 15.372 -1.976 -2.777 79 H ARG 8 HN ARG 8 18.722 -3.174 -2.161 80 HA ARG 8 HA ARG 8 20.550 -4.883 -1.106 81 HB2 ARG 8 HB2 ARG 8 21.406 -2.694 -2.997 82 HB3 ARG 8 HB1 ARG 8 22.002 -4.351 -2.911 83 HG2 ARG 8 HG2 ARG 8 19.282 -3.416 -3.859 84 HG3 ARG 8 HG1 ARG 8 20.517 -4.253 -4.797 85 HD2 ARG 8 HD2 ARG 8 18.787 -5.354 -2.586 86 HD3 ARG 8 HD1 ARG 8 18.952 -5.940 -4.239 87 HE ARG 8 HE ARG 8 21.459 -6.073 -2.919 88 HH11 ARG 8 HH21 ARG 8 18.318 -7.525 -2.997 89 HH12 ARG 8 HH22 ARG 8 18.871 -9.074 -2.456 90 HH21 ARG 8 HH11 ARG 8 22.189 -8.102 -2.209 91 HH22 ARG 8 HH12 ARG 8 21.062 -9.401 -2.009 92 H LEU 9 HN LEU 9 20.307 -1.484 -0.554 93 HA LEU 9 HA LEU 9 22.667 -1.611 1.225 94 HB2 LEU 9 HB2 LEU 9 22.996 0.835 0.683 95 HB3 LEU 9 HB1 LEU 9 23.346 -0.274 -0.642 96 HG LEU 9 HG LEU 9 20.549 0.430 -0.681 97 HD11 LEU 9 HD11 LEU 9 20.791 2.833 -1.175 98 HD12 LEU 9 HD12 LEU 9 22.506 2.745 -0.779 99 HD13 LEU 9 HD13 LEU 9 21.298 2.481 0.477 100 HD21 LEU 9 HD21 LEU 9 22.871 1.004 -2.551 101 HD22 LEU 9 HD22 LEU 9 21.167 1.164 -2.975 102 HD23 LEU 9 HD23 LEU 9 21.835 -0.423 -2.595 103 H SER 10 HN SER 10 19.418 -1.399 1.114 104 HA SER 10 HA SER 10 19.320 0.019 3.684 105 HB2 SER 10 HB2 SER 10 18.431 1.191 1.313 106 HB3 SER 10 HB1 SER 10 16.966 0.586 2.082 107 HG SER 10 HG SER 10 18.307 1.608 4.025 108 H HIS 11 HN HIS 11 19.161 -2.799 2.723 109 HA HIS 11 HA HIS 11 16.484 -3.723 2.918 110 HB2 HIS 11 HB2 HIS 11 17.456 -5.920 3.110 111 HB3 HIS 11 HB1 HIS 11 18.414 -5.002 1.948 112 HD2 HIS 11 HD2 HIS 11 20.294 -3.355 4.155 113 HE1 HIS 11 HE1 HIS 11 21.403 -7.214 5.459 114 HE2 HIS 11 HE2 HIS 11 22.032 -4.755 5.510 115 H LYS 12 HN LYS 12 18.380 -2.251 5.194 116 HA LYS 12 HA LYS 12 16.877 -3.517 7.403 117 HB2 LYS 12 HB2 LYS 12 19.228 -4.273 7.443 118 HB3 LYS 12 HB1 LYS 12 19.759 -2.592 7.490 119 HG2 LYS 12 HG2 LYS 12 19.359 -2.432 9.704 120 HG3 LYS 12 HG1 LYS 12 17.755 -3.146 9.536 121 HD2 LYS 12 HD2 LYS 12 20.294 -4.789 9.461 122 HD3 LYS 12 HD1 LYS 12 19.397 -4.484 10.948 123 HE2 LYS 12 HE2 LYS 12 17.823 -6.013 10.419 124 HE3 LYS 12 HE1 LYS 12 17.646 -5.366 8.788 125 HZ1 LYS 12 HZ1 LYS 12 18.564 -7.736 9.106 126 HZ2 LYS 12 HZ2 LYS 12 20.021 -6.953 9.499 127 HZ3 LYS 12 HZ3 LYS 12 19.308 -6.713 7.976 128 H GLY 13 HN GLY 13 16.148 -1.184 5.923 129 HA2 GLY 13 HA2 GLY 13 16.877 1.114 7.557 130 HA3 GLY 13 HA1 GLY 13 15.827 1.126 6.144 131 HA PRO 14 HA PRO 14 11.983 0.863 8.264 132 HB2 PRO 14 HB2 PRO 14 11.874 -2.115 7.962 133 HB3 PRO 14 HB1 PRO 14 10.637 -0.897 7.586 134 HG2 PRO 14 HG2 PRO 14 12.066 -2.028 5.661 135 HG3 PRO 14 HG1 PRO 14 11.630 -0.311 5.596 136 HD2 PRO 14 HD2 PRO 14 14.277 -1.554 6.180 137 HD3 PRO 14 HD1 PRO 14 13.905 0.007 5.417 138 H MET 15 HN MET 15 10.863 -0.021 10.233 139 HA MET 15 HA MET 15 12.550 -0.099 12.446 140 HB2 MET 15 HB2 MET 15 10.107 -1.539 13.004 141 HB3 MET 15 HB1 MET 15 10.609 0.054 13.565 142 HG2 MET 15 HG2 MET 15 8.563 0.329 12.320 143 HG3 MET 15 HG1 MET 15 9.872 0.984 11.338 144 HE1 MET 15 HE1 MET 15 7.618 0.761 9.781 145 HE2 MET 15 HE2 MET 15 6.738 -0.421 10.748 146 HE3 MET 15 HE3 MET 15 7.084 -0.761 9.055 147 HA PRO 16 HA PRO 16 14.078 -4.173 13.151 148 HB2 PRO 16 HB2 PRO 16 12.112 -4.626 15.355 149 HB3 PRO 16 HB1 PRO 16 13.876 -4.816 15.362 150 HG2 PRO 16 HG2 PRO 16 12.689 -2.740 16.526 151 HG3 PRO 16 HG1 PRO 16 14.248 -2.580 15.699 152 HD2 PRO 16 HD2 PRO 16 11.557 -1.652 14.835 153 HD3 PRO 16 HD1 PRO 16 13.159 -0.980 14.465 154 H PHE 17 HN PHE 17 10.555 -3.925 13.304 155 HA PHE 17 HA PHE 17 10.009 -6.643 12.676 156 HB2 PHE 17 HB2 PHE 17 7.957 -4.737 11.869 157 HB3 PHE 17 HB1 PHE 17 7.882 -6.027 13.067 158 HD1 PHE 17 HD2 PHE 17 9.715 -5.446 15.116 159 HD2 PHE 17 HD1 PHE 17 7.442 -2.651 12.776 160 HE1 PHE 17 HE2 PHE 17 9.899 -3.772 16.935 161 HE2 PHE 17 HE1 PHE 17 7.627 -0.977 14.594 162 HZ PHE 17 HZ PHE 17 8.857 -1.537 16.674 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 6.847 3.791 -8.781 2 H2 LYS 1 HT2 LYS 1 5.267 3.857 -9.405 3 H3 LYS 1 HT3 LYS 1 5.919 2.375 -8.888 4 HA LYS 1 HA LYS 1 5.764 4.566 -6.961 5 HB2 LYS 1 HB2 LYS 1 3.423 3.504 -6.406 6 HB3 LYS 1 HB1 LYS 1 3.538 4.740 -7.656 7 HG2 LYS 1 HG2 LYS 1 2.191 2.820 -8.429 8 HG3 LYS 1 HG1 LYS 1 3.658 2.988 -9.390 9 HD2 LYS 1 HD2 LYS 1 4.696 1.144 -8.353 10 HD3 LYS 1 HD1 LYS 1 3.601 1.192 -6.971 11 HE2 LYS 1 HE2 LYS 1 1.790 0.319 -8.240 12 HE3 LYS 1 HE1 LYS 1 2.617 0.620 -9.768 13 HZ1 LYS 1 HZ1 LYS 1 4.212 -1.059 -9.260 14 HZ2 LYS 1 HZ2 LYS 1 2.665 -1.730 -9.050 15 HZ3 LYS 1 HZ3 LYS 1 3.586 -1.271 -7.698 16 H PHE 2 HN PHE 2 7.421 2.254 -7.526 17 HA PHE 2 HA PHE 2 6.700 0.437 -5.316 18 HB2 PHE 2 HB2 PHE 2 7.502 -0.165 -7.862 19 HB3 PHE 2 HB1 PHE 2 9.027 -0.251 -6.984 20 HD1 PHE 2 HD1 PHE 2 5.456 -1.362 -6.753 21 HD2 PHE 2 HD2 PHE 2 9.554 -2.183 -5.762 22 HE1 PHE 2 HE1 PHE 2 4.789 -3.559 -5.814 23 HE2 PHE 2 HE2 PHE 2 8.888 -4.379 -4.824 24 HZ PHE 2 HZ PHE 2 6.505 -5.067 -4.851 25 H ARG 3 HN ARG 3 9.391 -0.544 -5.007 26 HA ARG 3 HA ARG 3 10.327 1.268 -3.026 27 HB2 ARG 3 HB2 ARG 3 11.675 -1.122 -4.303 28 HB3 ARG 3 HB1 ARG 3 12.255 -0.281 -2.863 29 HG2 ARG 3 HG2 ARG 3 10.315 -0.891 -1.609 30 HG3 ARG 3 HG1 ARG 3 9.469 -1.443 -3.055 31 HD2 ARG 3 HD2 ARG 3 12.061 -2.693 -2.145 32 HD3 ARG 3 HD1 ARG 3 10.498 -3.257 -1.558 33 HE ARG 3 HE ARG 3 10.419 -3.145 -4.378 34 HH11 ARG 3 HH21 ARG 3 11.936 -4.862 -1.782 35 HH12 ARG 3 HH22 ARG 3 12.117 -6.332 -2.679 36 HH21 ARG 3 HH11 ARG 3 10.654 -5.070 -5.557 37 HH22 ARG 3 HH12 ARG 3 11.392 -6.451 -4.815 38 H ARG 4 HN ARG 4 11.923 0.152 -6.021 39 HA ARG 4 HA ARG 4 13.627 1.120 -7.249 40 HB2 ARG 4 HB2 ARG 4 11.300 2.633 -7.399 41 HB3 ARG 4 HB1 ARG 4 12.553 3.827 -7.067 42 HG2 ARG 4 HG2 ARG 4 12.504 3.637 -9.434 43 HG3 ARG 4 HG1 ARG 4 13.908 2.696 -8.934 44 HD2 ARG 4 HD2 ARG 4 11.439 1.811 -10.240 45 HD3 ARG 4 HD1 ARG 4 13.008 1.018 -10.153 46 HE ARG 4 HE ARG 4 11.648 0.865 -7.645 47 HH11 ARG 4 HH21 ARG 4 11.723 -0.402 -10.864 48 HH12 ARG 4 HH22 ARG 4 11.073 -1.943 -10.418 49 HH21 ARG 4 HH11 ARG 4 10.800 -1.155 -7.053 50 HH22 ARG 4 HH12 ARG 4 10.550 -2.371 -8.262 51 H GLN 5 HN GLN 5 13.715 1.306 -4.198 52 HA GLN 5 HA GLN 5 15.595 3.577 -3.963 53 HB2 GLN 5 HB2 GLN 5 15.099 3.681 -1.667 54 HB3 GLN 5 HB1 GLN 5 13.535 3.360 -2.418 55 HG2 GLN 5 HG2 GLN 5 14.154 0.849 -2.069 56 HG3 GLN 5 HG1 GLN 5 15.320 1.470 -0.902 57 HE21 GLN 5 HE21 GLN 5 11.827 1.348 -1.650 58 HE22 GLN 5 HE22 GLN 5 11.317 1.697 -0.068 59 H ARG 6 HN ARG 6 15.861 0.589 -4.876 60 HA ARG 6 HA ARG 6 17.333 -1.171 -4.561 61 HB2 ARG 6 HB2 ARG 6 18.902 1.368 -4.426 62 HB3 ARG 6 HB1 ARG 6 19.732 -0.147 -4.078 63 HG2 ARG 6 HG2 ARG 6 19.900 0.403 -6.472 64 HG3 ARG 6 HG1 ARG 6 18.952 -1.066 -6.240 65 HD2 ARG 6 HD2 ARG 6 17.905 0.508 -7.868 66 HD3 ARG 6 HD1 ARG 6 16.876 0.183 -6.477 67 HE ARG 6 HE ARG 6 18.193 2.423 -5.713 68 HH11 ARG 6 HH21 ARG 6 16.517 1.497 -8.595 69 HH12 ARG 6 HH22 ARG 6 16.010 3.107 -8.983 70 HH21 ARG 6 HH11 ARG 6 17.533 4.536 -6.214 71 HH22 ARG 6 HH12 ARG 6 16.585 4.828 -7.634 72 HA PRO 7 HA PRO 7 16.832 -1.005 0.087 73 HB2 PRO 7 HB2 PRO 7 16.128 -3.836 -0.495 74 HB3 PRO 7 HB1 PRO 7 15.298 -2.656 0.536 75 HG2 PRO 7 HG2 PRO 7 14.323 -3.376 -1.841 76 HG3 PRO 7 HG1 PRO 7 14.153 -1.726 -1.218 77 HD2 PRO 7 HD2 PRO 7 15.990 -2.759 -3.340 78 HD3 PRO 7 HD1 PRO 7 15.198 -1.172 -3.205 79 H ARG 8 HN ARG 8 18.654 -2.814 -2.200 80 HA ARG 8 HA ARG 8 20.085 -4.645 -0.732 81 HB2 ARG 8 HB2 ARG 8 21.071 -2.785 -2.905 82 HB3 ARG 8 HB1 ARG 8 21.975 -4.176 -2.307 83 HG2 ARG 8 HG2 ARG 8 20.791 -5.555 -3.633 84 HG3 ARG 8 HG1 ARG 8 19.286 -5.003 -2.899 85 HD2 ARG 8 HD2 ARG 8 19.434 -4.640 -5.395 86 HD3 ARG 8 HD1 ARG 8 19.092 -3.188 -4.459 87 HE ARG 8 HE ARG 8 21.819 -3.198 -4.680 88 HH11 ARG 8 HH21 ARG 8 19.164 -3.426 -6.889 89 HH12 ARG 8 HH22 ARG 8 20.008 -2.666 -8.194 90 HH21 ARG 8 HH11 ARG 8 22.931 -2.201 -6.389 91 HH22 ARG 8 HH12 ARG 8 22.140 -1.971 -7.912 92 H LEU 9 HN LEU 9 20.314 -1.157 -0.661 93 HA LEU 9 HA LEU 9 22.622 -1.312 1.167 94 HB2 LEU 9 HB2 LEU 9 22.715 1.175 0.814 95 HB3 LEU 9 HB1 LEU 9 22.968 0.228 -0.653 96 HG LEU 9 HG LEU 9 20.145 0.725 -0.252 97 HD11 LEU 9 HD11 LEU 9 20.190 3.167 -0.589 98 HD12 LEU 9 HD12 LEU 9 21.946 3.160 -0.442 99 HD13 LEU 9 HD13 LEU 9 20.943 2.735 0.946 100 HD21 LEU 9 HD21 LEU 9 22.071 1.689 -2.391 101 HD22 LEU 9 HD22 LEU 9 20.321 1.530 -2.546 102 HD23 LEU 9 HD23 LEU 9 21.325 0.091 -2.372 103 H SER 10 HN SER 10 19.300 -1.185 1.242 104 HA SER 10 HA SER 10 19.342 -0.091 3.980 105 HB2 SER 10 HB2 SER 10 18.297 1.341 1.909 106 HB3 SER 10 HB1 SER 10 16.883 0.433 2.440 107 HG SER 10 HG SER 10 17.033 2.316 3.644 108 H HIS 11 HN HIS 11 19.383 -2.815 3.003 109 HA HIS 11 HA HIS 11 16.789 -3.977 3.135 110 HB2 HIS 11 HB2 HIS 11 17.957 -6.094 3.276 111 HB3 HIS 11 HB1 HIS 11 18.790 -5.066 2.110 112 HD2 HIS 11 HD2 HIS 11 20.634 -3.307 4.215 113 HE1 HIS 11 HE1 HIS 11 22.030 -7.061 5.550 114 HE2 HIS 11 HE2 HIS 11 22.503 -4.566 5.533 115 H LYS 12 HN LYS 12 18.308 -2.300 5.447 116 HA LYS 12 HA LYS 12 16.819 -3.617 7.573 117 HB2 LYS 12 HB2 LYS 12 19.351 -4.471 7.309 118 HB3 LYS 12 HB1 LYS 12 19.645 -3.027 8.279 119 HG2 LYS 12 HG2 LYS 12 19.265 -4.642 9.928 120 HG3 LYS 12 HG1 LYS 12 17.663 -3.929 9.741 121 HD2 LYS 12 HD2 LYS 12 17.043 -6.123 9.508 122 HD3 LYS 12 HD1 LYS 12 17.523 -5.840 7.835 123 HE2 LYS 12 HE2 LYS 12 19.082 -7.201 10.028 124 HE3 LYS 12 HE1 LYS 12 18.682 -7.811 8.423 125 HZ1 LYS 12 HZ1 LYS 12 20.274 -5.364 8.604 126 HZ2 LYS 12 HZ2 LYS 12 20.323 -6.608 7.446 127 HZ3 LYS 12 HZ3 LYS 12 21.042 -6.831 8.970 128 H GLY 13 HN GLY 13 17.101 -0.980 6.037 129 HA2 GLY 13 HA2 GLY 13 17.779 0.888 8.178 130 HA3 GLY 13 HA1 GLY 13 17.360 1.308 6.521 131 HA PRO 14 HA PRO 14 13.067 2.009 7.197 132 HB2 PRO 14 HB2 PRO 14 12.305 -0.756 6.347 133 HB3 PRO 14 HB1 PRO 14 11.677 0.808 5.792 134 HG2 PRO 14 HG2 PRO 14 13.364 -0.590 4.300 135 HG3 PRO 14 HG1 PRO 14 13.458 1.178 4.387 136 HD2 PRO 14 HD2 PRO 14 15.253 -0.861 5.630 137 HD3 PRO 14 HD1 PRO 14 15.635 0.770 5.036 138 H MET 15 HN MET 15 10.938 0.762 8.173 139 HA MET 15 HA MET 15 9.960 0.018 10.098 140 HB2 MET 15 HB2 MET 15 12.185 -1.907 9.618 141 HB3 MET 15 HB1 MET 15 11.361 -1.978 11.173 142 HG2 MET 15 HG2 MET 15 9.262 -2.413 10.174 143 HG3 MET 15 HG1 MET 15 9.813 -1.888 8.584 144 HE1 MET 15 HE1 MET 15 11.653 -4.413 6.978 145 HE2 MET 15 HE2 MET 15 12.791 -3.864 8.205 146 HE3 MET 15 HE3 MET 15 11.673 -2.716 7.477 147 HA PRO 16 HA PRO 16 11.411 2.249 13.628 148 HB2 PRO 16 HB2 PRO 16 11.205 -0.344 15.120 149 HB3 PRO 16 HB1 PRO 16 10.616 1.265 15.582 150 HG2 PRO 16 HG2 PRO 16 8.983 -0.609 14.637 151 HG3 PRO 16 HG1 PRO 16 8.758 1.107 14.254 152 HD2 PRO 16 HD2 PRO 16 9.678 -1.094 12.505 153 HD3 PRO 16 HD1 PRO 16 8.933 0.461 12.073 154 H PHE 17 HN PHE 17 12.746 -1.011 13.215 155 HA PHE 17 HA PHE 17 15.139 -0.564 14.671 156 HB2 PHE 17 HB2 PHE 17 15.374 -2.543 12.559 157 HB3 PHE 17 HB1 PHE 17 15.439 -2.758 14.305 158 HD1 PHE 17 HD1 PHE 17 12.920 -2.094 15.375 159 HD2 PHE 17 HD2 PHE 17 13.753 -3.882 11.558 160 HE1 PHE 17 HE1 PHE 17 10.647 -3.081 15.341 161 HE2 PHE 17 HE2 PHE 17 11.480 -4.866 11.523 162 HZ PHE 17 HZ PHE 17 9.925 -4.466 13.414 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 6.860 0.404 -9.521 2 H2 LYS 1 HT2 LYS 1 6.765 -0.576 -10.905 3 H3 LYS 1 HT3 LYS 1 8.242 -0.405 -10.081 4 HA LYS 1 HA LYS 1 5.966 -1.427 -8.563 5 HB2 LYS 1 HB2 LYS 1 6.056 -2.579 -10.868 6 HB3 LYS 1 HB1 LYS 1 7.599 -3.248 -10.338 7 HG2 LYS 1 HG2 LYS 1 5.952 -3.726 -8.165 8 HG3 LYS 1 HG1 LYS 1 4.874 -3.985 -9.537 9 HD2 LYS 1 HD2 LYS 1 6.733 -5.424 -10.544 10 HD3 LYS 1 HD1 LYS 1 7.506 -5.358 -8.959 11 HE2 LYS 1 HE2 LYS 1 4.684 -6.346 -9.477 12 HE3 LYS 1 HE1 LYS 1 6.087 -7.382 -9.212 13 HZ1 LYS 1 HZ1 LYS 1 4.448 -6.196 -7.296 14 HZ2 LYS 1 HZ2 LYS 1 5.972 -5.456 -7.172 15 HZ3 LYS 1 HZ3 LYS 1 5.830 -7.144 -7.042 16 H PHE 2 HN PHE 2 6.754 -2.771 -6.851 17 HA PHE 2 HA PHE 2 8.310 -3.603 -5.352 18 HB2 PHE 2 HB2 PHE 2 9.721 -3.808 -7.614 19 HB3 PHE 2 HB1 PHE 2 10.644 -2.514 -6.850 20 HD1 PHE 2 HD2 PHE 2 9.049 -5.790 -5.937 21 HD2 PHE 2 HD1 PHE 2 12.384 -3.131 -5.419 22 HE1 PHE 2 HE2 PHE 2 10.149 -7.454 -4.463 23 HE2 PHE 2 HE1 PHE 2 13.482 -4.794 -3.947 24 HZ PHE 2 HZ PHE 2 12.366 -6.956 -3.468 25 H ARG 3 HN ARG 3 10.907 -2.193 -4.942 26 HA ARG 3 HA ARG 3 9.818 0.101 -3.458 27 HB2 ARG 3 HB2 ARG 3 12.527 -1.225 -3.239 28 HB3 ARG 3 HB1 ARG 3 11.855 -0.023 -2.136 29 HG2 ARG 3 HG2 ARG 3 10.692 -2.778 -2.660 30 HG3 ARG 3 HG1 ARG 3 11.605 -2.310 -1.225 31 HD2 ARG 3 HD2 ARG 3 9.449 -1.983 -0.452 32 HD3 ARG 3 HD1 ARG 3 9.786 -0.382 -1.107 33 HE ARG 3 HE ARG 3 8.674 -2.004 -3.141 34 HH11 ARG 3 HH21 ARG 3 7.868 -0.438 -0.161 35 HH12 ARG 3 HH22 ARG 3 6.201 -0.218 -0.570 36 HH21 ARG 3 HH11 ARG 3 6.488 -1.717 -3.683 37 HH22 ARG 3 HH12 ARG 3 5.419 -0.941 -2.563 38 H ARG 4 HN ARG 4 11.946 -0.746 -6.062 39 HA ARG 4 HA ARG 4 13.258 0.493 -7.481 40 HB2 ARG 4 HB2 ARG 4 11.169 2.558 -6.782 41 HB3 ARG 4 HB1 ARG 4 12.317 2.696 -8.113 42 HG2 ARG 4 HG2 ARG 4 11.045 1.382 -9.417 43 HG3 ARG 4 HG1 ARG 4 11.062 0.106 -8.199 44 HD2 ARG 4 HD2 ARG 4 9.167 2.453 -8.340 45 HD3 ARG 4 HD1 ARG 4 8.771 0.758 -8.595 46 HE ARG 4 HE ARG 4 9.817 0.824 -6.064 47 HH11 ARG 4 HH21 ARG 4 7.299 2.491 -7.756 48 HH12 ARG 4 HH22 ARG 4 6.335 2.753 -6.343 49 HH21 ARG 4 HH11 ARG 4 8.558 1.169 -4.206 50 HH22 ARG 4 HH12 ARG 4 7.047 2.004 -4.334 51 H GLN 5 HN GLN 5 13.434 0.850 -4.331 52 HA GLN 5 HA GLN 5 15.174 3.239 -4.374 53 HB2 GLN 5 HB2 GLN 5 14.727 3.543 -2.100 54 HB3 GLN 5 HB1 GLN 5 13.177 2.978 -2.723 55 HG2 GLN 5 HG2 GLN 5 14.120 0.599 -2.152 56 HG3 GLN 5 HG1 GLN 5 15.216 1.486 -1.095 57 HE21 GLN 5 HE21 GLN 5 12.742 3.523 -0.982 58 HE22 GLN 5 HE22 GLN 5 11.802 2.845 0.259 59 H ARG 6 HN ARG 6 15.611 0.206 -5.042 60 HA ARG 6 HA ARG 6 17.213 -1.419 -4.641 61 HB2 ARG 6 HB2 ARG 6 18.604 1.220 -4.784 62 HB3 ARG 6 HB1 ARG 6 19.550 -0.199 -4.339 63 HG2 ARG 6 HG2 ARG 6 19.600 0.145 -6.775 64 HG3 ARG 6 HG1 ARG 6 18.767 -1.357 -6.379 65 HD2 ARG 6 HD2 ARG 6 17.558 -0.013 -8.096 66 HD3 ARG 6 HD1 ARG 6 16.601 -0.277 -6.642 67 HE ARG 6 HE ARG 6 17.775 2.105 -6.129 68 HH11 ARG 6 HH21 ARG 6 16.107 0.815 -8.873 69 HH12 ARG 6 HH22 ARG 6 15.479 2.345 -9.384 70 HH21 ARG 6 HH11 ARG 6 16.954 4.115 -6.792 71 HH22 ARG 6 HH12 ARG 6 15.958 4.215 -8.206 72 HA PRO 7 HA PRO 7 16.957 -0.866 -0.011 73 HB2 PRO 7 HB2 PRO 7 16.146 -3.705 -0.207 74 HB3 PRO 7 HB1 PRO 7 15.362 -2.366 0.652 75 HG2 PRO 7 HG2 PRO 7 14.338 -3.424 -1.586 76 HG3 PRO 7 HG1 PRO 7 14.175 -1.706 -1.188 77 HD2 PRO 7 HD2 PRO 7 16.001 -3.016 -3.169 78 HD3 PRO 7 HD1 PRO 7 15.170 -1.447 -3.265 79 H ARG 8 HN ARG 8 18.722 -2.691 -2.240 80 HA ARG 8 HA ARG 8 20.126 -4.591 -0.861 81 HB2 ARG 8 HB2 ARG 8 21.530 -2.638 -2.677 82 HB3 ARG 8 HB1 ARG 8 21.861 -4.353 -2.452 83 HG2 ARG 8 HG2 ARG 8 19.473 -3.099 -3.826 84 HG3 ARG 8 HG1 ARG 8 20.691 -4.157 -4.537 85 HD2 ARG 8 HD2 ARG 8 18.520 -4.874 -2.567 86 HD3 ARG 8 HD1 ARG 8 18.821 -5.562 -4.160 87 HE ARG 8 HE ARG 8 21.062 -5.974 -2.447 88 HH11 ARG 8 HH21 ARG 8 17.825 -7.017 -3.088 89 HH12 ARG 8 HH22 ARG 8 18.077 -8.619 -2.484 90 HH21 ARG 8 HH11 ARG 8 21.400 -8.075 -1.658 91 HH22 ARG 8 HH12 ARG 8 20.100 -9.218 -1.674 92 H LEU 9 HN LEU 9 20.324 -1.126 -0.525 93 HA LEU 9 HA LEU 9 22.594 -1.393 1.339 94 HB2 LEU 9 HB2 LEU 9 22.096 1.292 1.185 95 HB3 LEU 9 HB1 LEU 9 23.251 0.435 0.169 96 HG LEU 9 HG LEU 9 20.337 0.666 -0.596 97 HD11 LEU 9 HD11 LEU 9 22.558 2.663 -0.864 98 HD12 LEU 9 HD12 LEU 9 20.848 2.932 -0.529 99 HD13 LEU 9 HD13 LEU 9 21.373 2.522 -2.162 100 HD21 LEU 9 HD21 LEU 9 22.482 -0.767 -1.652 101 HD22 LEU 9 HD22 LEU 9 22.407 0.670 -2.669 102 HD23 LEU 9 HD23 LEU 9 20.992 -0.368 -2.505 103 H SER 10 HN SER 10 19.215 -0.589 1.121 104 HA SER 10 HA SER 10 19.161 0.123 3.984 105 HB2 SER 10 HB2 SER 10 17.337 0.724 1.672 106 HB3 SER 10 HB1 SER 10 16.751 0.832 3.330 107 HG SER 10 HG SER 10 18.064 2.485 3.702 108 H HIS 11 HN HIS 11 19.438 -2.602 2.967 109 HA HIS 11 HA HIS 11 16.972 -3.993 3.077 110 HB2 HIS 11 HB2 HIS 11 18.312 -5.990 3.271 111 HB3 HIS 11 HB1 HIS 11 19.114 -4.896 2.144 112 HD2 HIS 11 HD2 HIS 11 20.368 -3.036 4.798 113 HE1 HIS 11 HE1 HIS 11 22.581 -6.581 5.394 114 HE2 HIS 11 HE2 HIS 11 22.444 -4.110 5.963 115 H LYS 12 HN LYS 12 18.720 -2.393 5.477 116 HA LYS 12 HA LYS 12 17.082 -3.666 7.557 117 HB2 LYS 12 HB2 LYS 12 19.556 -4.563 7.375 118 HB3 LYS 12 HB1 LYS 12 19.940 -3.051 8.198 119 HG2 LYS 12 HG2 LYS 12 18.268 -3.620 9.956 120 HG3 LYS 12 HG1 LYS 12 17.991 -5.167 9.157 121 HD2 LYS 12 HD2 LYS 12 20.813 -4.823 9.481 122 HD3 LYS 12 HD1 LYS 12 20.035 -4.506 11.032 123 HE2 LYS 12 HE2 LYS 12 20.558 -6.903 10.796 124 HE3 LYS 12 HE1 LYS 12 18.814 -6.646 10.857 125 HZ1 LYS 12 HZ1 LYS 12 18.734 -7.775 8.962 126 HZ2 LYS 12 HZ2 LYS 12 20.418 -7.709 8.747 127 HZ3 LYS 12 HZ3 LYS 12 19.441 -6.429 8.210 128 H GLY 13 HN GLY 13 16.782 -1.159 6.232 129 HA2 GLY 13 HA2 GLY 13 16.913 0.600 8.565 130 HA3 GLY 13 HA1 GLY 13 17.744 1.148 7.112 131 HA PRO 14 HA PRO 14 12.914 0.635 6.121 132 HB2 PRO 14 HB2 PRO 14 12.063 1.307 8.909 133 HB3 PRO 14 HB1 PRO 14 11.302 0.228 7.724 134 HG2 PRO 14 HG2 PRO 14 12.681 -0.745 9.769 135 HG3 PRO 14 HG1 PRO 14 12.749 -1.499 8.167 136 HD2 PRO 14 HD2 PRO 14 14.803 0.186 9.539 137 HD3 PRO 14 HD1 PRO 14 15.024 -1.169 8.408 138 H MET 15 HN MET 15 13.166 2.815 8.935 139 HA MET 15 HA MET 15 12.961 5.080 9.139 140 HB2 MET 15 HB2 MET 15 14.572 4.709 6.657 141 HB3 MET 15 HB1 MET 15 13.972 6.327 7.014 142 HG2 MET 15 HG2 MET 15 15.063 6.362 9.145 143 HG3 MET 15 HG1 MET 15 15.431 4.640 9.057 144 HE1 MET 15 HE1 MET 15 17.894 4.189 6.349 145 HE2 MET 15 HE2 MET 15 16.528 3.589 7.283 146 HE3 MET 15 HE3 MET 15 18.069 3.884 8.082 147 HA PRO 16 HA PRO 16 9.105 6.517 7.527 148 HB2 PRO 16 HB2 PRO 16 10.599 8.948 6.607 149 HB3 PRO 16 HB1 PRO 16 9.067 8.844 7.495 150 HG2 PRO 16 HG2 PRO 16 11.357 9.460 8.699 151 HG3 PRO 16 HG1 PRO 16 10.108 8.494 9.502 152 HD2 PRO 16 HD2 PRO 16 12.746 7.652 8.473 153 HD3 PRO 16 HD1 PRO 16 11.721 6.896 9.712 154 H PHE 17 HN PHE 17 11.963 7.005 5.511 155 HA PHE 17 HA PHE 17 10.596 7.224 3.032 156 HB2 PHE 17 HB2 PHE 17 13.310 6.137 2.916 157 HB3 PHE 17 HB1 PHE 17 12.660 7.617 2.212 158 HD1 PHE 17 HD1 PHE 17 11.734 9.203 4.419 159 HD2 PHE 17 HD2 PHE 17 15.170 6.633 4.231 160 HE1 PHE 17 HE1 PHE 17 12.824 10.531 6.205 161 HE2 PHE 17 HE2 PHE 17 16.259 7.959 6.019 162 HZ PHE 17 HZ PHE 17 15.086 9.909 7.006 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 13.761 12.383 -7.847 2 H2 LYS 1 HT2 LYS 1 15.212 11.518 -7.655 3 H3 LYS 1 HT3 LYS 1 15.189 13.204 -7.442 4 HA LYS 1 HA LYS 1 14.836 11.241 -5.512 5 HB2 LYS 1 HB2 LYS 1 15.650 13.829 -5.646 6 HB3 LYS 1 HB1 LYS 1 14.059 14.047 -4.924 7 HG2 LYS 1 HG2 LYS 1 16.208 12.171 -3.882 8 HG3 LYS 1 HG1 LYS 1 15.837 13.751 -3.203 9 HD2 LYS 1 HD2 LYS 1 13.911 11.407 -3.377 10 HD3 LYS 1 HD1 LYS 1 14.733 11.952 -1.919 11 HE2 LYS 1 HE2 LYS 1 12.474 13.236 -3.411 12 HE3 LYS 1 HE1 LYS 1 12.697 13.033 -1.676 13 HZ1 LYS 1 HZ1 LYS 1 12.979 15.349 -2.529 14 HZ2 LYS 1 HZ2 LYS 1 14.385 14.825 -3.325 15 HZ3 LYS 1 HZ3 LYS 1 14.288 14.755 -1.630 16 H PHE 2 HN PHE 2 13.019 10.022 -5.418 17 HA PHE 2 HA PHE 2 10.472 11.439 -5.005 18 HB2 PHE 2 HB2 PHE 2 9.724 9.124 -6.331 19 HB3 PHE 2 HB1 PHE 2 9.751 10.747 -7.021 20 HD1 PHE 2 HD2 PHE 2 11.917 11.570 -8.110 21 HD2 PHE 2 HD1 PHE 2 11.214 7.455 -7.098 22 HE1 PHE 2 HE2 PHE 2 13.722 10.879 -9.664 23 HE2 PHE 2 HE1 PHE 2 13.018 6.764 -8.653 24 HZ PHE 2 HZ PHE 2 14.272 8.476 -9.936 25 H ARG 3 HN ARG 3 11.226 8.001 -5.369 26 HA ARG 3 HA ARG 3 10.318 7.583 -2.586 27 HB2 ARG 3 HB2 ARG 3 10.305 5.630 -4.900 28 HB3 ARG 3 HB1 ARG 3 9.662 5.338 -3.287 29 HG2 ARG 3 HG2 ARG 3 8.651 7.739 -4.764 30 HG3 ARG 3 HG1 ARG 3 8.093 6.156 -5.300 31 HD2 ARG 3 HD2 ARG 3 6.534 7.009 -3.651 32 HD3 ARG 3 HD1 ARG 3 7.406 5.654 -2.944 33 HE ARG 3 HE ARG 3 8.629 8.216 -2.402 34 HH11 ARG 3 HH21 ARG 3 6.219 5.914 -1.462 35 HH12 ARG 3 HH22 ARG 3 6.174 6.432 0.189 36 HH21 ARG 3 HH11 ARG 3 8.572 8.899 -0.238 37 HH22 ARG 3 HH12 ARG 3 7.503 8.122 0.882 38 H ARG 4 HN ARG 4 12.649 6.503 -5.037 39 HA ARG 4 HA ARG 4 14.677 5.435 -4.850 40 HB2 ARG 4 HB2 ARG 4 14.887 6.733 -2.138 41 HB3 ARG 4 HB1 ARG 4 16.178 6.369 -3.280 42 HG2 ARG 4 HG2 ARG 4 14.022 8.474 -3.552 43 HG3 ARG 4 HG1 ARG 4 15.765 8.728 -3.440 44 HD2 ARG 4 HD2 ARG 4 14.189 7.557 -5.730 45 HD3 ARG 4 HD1 ARG 4 15.271 8.946 -5.747 46 HE ARG 4 HE ARG 4 16.673 6.578 -4.998 47 HH11 ARG 4 HH21 ARG 4 15.247 8.240 -7.677 48 HH12 ARG 4 HH22 ARG 4 16.320 7.553 -8.849 49 HH21 ARG 4 HH11 ARG 4 18.086 5.679 -6.529 50 HH22 ARG 4 HH12 ARG 4 17.926 6.103 -8.200 51 H GLN 5 HN GLN 5 14.414 3.281 -4.677 52 HA GLN 5 HA GLN 5 13.523 2.117 -2.144 53 HB2 GLN 5 HB2 GLN 5 14.266 0.357 -4.404 54 HB3 GLN 5 HB1 GLN 5 12.845 0.319 -3.364 55 HG2 GLN 5 HG2 GLN 5 13.361 2.197 -5.681 56 HG3 GLN 5 HG1 GLN 5 12.128 0.940 -5.588 57 HE21 GLN 5 HE21 GLN 5 10.597 1.250 -3.550 58 HE22 GLN 5 HE22 GLN 5 10.099 2.846 -3.252 59 H ARG 6 HN ARG 6 16.053 1.184 -4.482 60 HA ARG 6 HA ARG 6 18.061 0.096 -4.098 61 HB2 ARG 6 HB2 ARG 6 18.084 2.663 -2.574 62 HB3 ARG 6 HB1 ARG 6 19.452 1.562 -2.398 63 HG2 ARG 6 HG2 ARG 6 19.744 3.237 -4.250 64 HG3 ARG 6 HG1 ARG 6 19.837 1.562 -4.792 65 HD2 ARG 6 HD2 ARG 6 17.728 1.638 -5.806 66 HD3 ARG 6 HD1 ARG 6 17.195 2.994 -4.817 67 HE ARG 6 HE ARG 6 18.139 4.422 -6.371 68 HH11 ARG 6 HH21 ARG 6 19.353 1.206 -6.754 69 HH12 ARG 6 HH22 ARG 6 20.212 1.557 -8.217 70 HH21 ARG 6 HH11 ARG 6 19.265 4.892 -8.289 71 HH22 ARG 6 HH12 ARG 6 20.162 3.642 -9.086 72 HA PRO 7 HA PRO 7 16.770 -1.857 -0.088 73 HB2 PRO 7 HB2 PRO 7 16.174 -4.323 -1.035 74 HB3 PRO 7 HB1 PRO 7 15.013 -2.981 -1.086 75 HG2 PRO 7 HG2 PRO 7 16.703 -4.099 -3.257 76 HG3 PRO 7 HG1 PRO 7 15.035 -3.506 -3.313 77 HD2 PRO 7 HD2 PRO 7 17.238 -2.044 -4.136 78 HD3 PRO 7 HD1 PRO 7 15.689 -1.330 -3.639 79 H ARG 8 HN ARG 8 19.146 -2.336 -2.456 80 HA ARG 8 HA ARG 8 20.493 -4.624 -1.485 81 HB2 ARG 8 HB2 ARG 8 21.579 -2.206 -2.950 82 HB3 ARG 8 HB1 ARG 8 22.443 -3.727 -2.721 83 HG2 ARG 8 HG2 ARG 8 21.456 -4.499 -4.590 84 HG3 ARG 8 HG1 ARG 8 19.912 -4.438 -3.742 85 HD2 ARG 8 HD2 ARG 8 19.875 -3.146 -5.868 86 HD3 ARG 8 HD1 ARG 8 19.560 -2.136 -4.459 87 HE ARG 8 HE ARG 8 22.303 -2.022 -4.903 88 HH11 ARG 8 HH21 ARG 8 19.371 -1.272 -6.582 89 HH12 ARG 8 HH22 ARG 8 20.065 0.028 -7.493 90 HH21 ARG 8 HH11 ARG 8 23.218 -0.320 -6.094 91 HH22 ARG 8 HH12 ARG 8 22.242 0.566 -7.217 92 H LEU 9 HN LEU 9 20.433 -1.292 -0.466 93 HA LEU 9 HA LEU 9 22.348 -1.948 1.695 94 HB2 LEU 9 HB2 LEU 9 23.040 0.437 1.641 95 HB3 LEU 9 HB1 LEU 9 23.410 -0.407 0.137 96 HG LEU 9 HG LEU 9 20.755 0.622 -0.070 97 HD11 LEU 9 HD11 LEU 9 22.831 2.638 0.840 98 HD12 LEU 9 HD12 LEU 9 21.332 2.228 1.675 99 HD13 LEU 9 HD13 LEU 9 21.277 3.057 0.119 100 HD21 LEU 9 HD21 LEU 9 22.264 0.196 -1.950 101 HD22 LEU 9 HD22 LEU 9 23.387 1.419 -1.355 102 HD23 LEU 9 HD23 LEU 9 21.796 1.897 -1.948 103 H SER 10 HN SER 10 19.238 -0.927 0.829 104 HA SER 10 HA SER 10 18.761 0.340 3.445 105 HB2 SER 10 HB2 SER 10 16.945 0.208 1.028 106 HB3 SER 10 HB1 SER 10 16.678 1.154 2.490 107 HG SER 10 HG SER 10 19.129 1.548 1.317 108 H HIS 11 HN HIS 11 19.210 -2.418 3.455 109 HA HIS 11 HA HIS 11 16.518 -3.577 3.806 110 HB2 HIS 11 HB2 HIS 11 17.647 -5.754 3.730 111 HB3 HIS 11 HB1 HIS 11 18.024 -4.803 2.294 112 HD2 HIS 11 HD2 HIS 11 20.632 -3.283 2.741 113 HE1 HIS 11 HE1 HIS 11 22.146 -6.454 5.080 114 HE2 HIS 11 HE2 HIS 11 22.765 -4.347 3.806 115 H LYS 12 HN LYS 12 18.303 -1.809 5.638 116 HA LYS 12 HA LYS 12 17.589 -3.194 8.079 117 HB2 LYS 12 HB2 LYS 12 20.270 -3.379 7.036 118 HB3 LYS 12 HB1 LYS 12 20.274 -2.484 8.556 119 HG2 LYS 12 HG2 LYS 12 19.099 -4.281 9.685 120 HG3 LYS 12 HG1 LYS 12 18.889 -5.151 8.164 121 HD2 LYS 12 HD2 LYS 12 21.683 -4.491 8.604 122 HD3 LYS 12 HD1 LYS 12 21.031 -5.417 9.956 123 HE2 LYS 12 HE2 LYS 12 20.693 -6.216 7.053 124 HE3 LYS 12 HE1 LYS 12 21.962 -6.846 8.103 125 HZ1 LYS 12 HZ1 LYS 12 20.496 -8.046 9.322 126 HZ2 LYS 12 HZ2 LYS 12 19.643 -8.040 7.851 127 HZ3 LYS 12 HZ3 LYS 12 19.216 -6.957 9.089 128 H GLY 13 HN GLY 13 18.844 -0.443 6.360 129 HA2 GLY 13 HA2 GLY 13 19.177 1.353 8.512 130 HA3 GLY 13 HA1 GLY 13 18.870 1.808 6.838 131 HA PRO 14 HA PRO 14 14.631 2.888 7.298 132 HB2 PRO 14 HB2 PRO 14 13.694 0.177 6.443 133 HB3 PRO 14 HB1 PRO 14 13.198 1.777 5.858 134 HG2 PRO 14 HG2 PRO 14 14.837 0.257 4.436 135 HG3 PRO 14 HG1 PRO 14 15.056 2.014 4.524 136 HD2 PRO 14 HD2 PRO 14 16.653 -0.145 5.826 137 HD3 PRO 14 HD1 PRO 14 17.169 1.461 5.264 138 H MET 15 HN MET 15 12.398 1.993 8.266 139 HA MET 15 HA MET 15 13.075 0.705 10.834 140 HB2 MET 15 HB2 MET 15 10.552 1.895 11.071 141 HB3 MET 15 HB1 MET 15 12.068 2.497 11.741 142 HG2 MET 15 HG2 MET 15 11.134 3.099 8.922 143 HG3 MET 15 HG1 MET 15 10.820 4.155 10.297 144 HE1 MET 15 HE1 MET 15 13.338 6.296 8.686 145 HE2 MET 15 HE2 MET 15 12.516 6.392 10.242 146 HE3 MET 15 HE3 MET 15 11.648 5.792 8.832 147 HA PRO 16 HA PRO 16 10.489 -2.831 10.343 148 HB2 PRO 16 HB2 PRO 16 8.602 -1.604 12.322 149 HB3 PRO 16 HB1 PRO 16 9.263 -3.249 12.275 150 HG2 PRO 16 HG2 PRO 16 10.188 -1.401 13.952 151 HG3 PRO 16 HG1 PRO 16 11.249 -2.615 13.216 152 HD2 PRO 16 HD2 PRO 16 11.069 0.286 12.673 153 HD3 PRO 16 HD1 PRO 16 12.415 -0.837 12.386 154 H PHE 17 HN PHE 17 8.835 0.286 10.513 155 HA PHE 17 HA PHE 17 6.452 -0.489 9.197 156 HB2 PHE 17 HB2 PHE 17 7.292 2.294 8.821 157 HB3 PHE 17 HB1 PHE 17 5.834 1.650 9.572 158 HD1 PHE 17 HD1 PHE 17 6.755 0.027 11.770 159 HD2 PHE 17 HD2 PHE 17 8.358 3.737 10.315 160 HE1 PHE 17 HE1 PHE 17 7.701 0.498 14.011 161 HE2 PHE 17 HE2 PHE 17 9.306 4.207 12.556 162 HZ PHE 17 HZ PHE 17 8.977 2.588 14.404 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 9.319 8.672 -8.748 2 H2 LYS 1 HT2 LYS 1 8.503 9.687 -7.656 3 H3 LYS 1 HT3 LYS 1 8.585 10.098 -9.303 4 HA LYS 1 HA LYS 1 6.605 8.666 -8.015 5 HB2 LYS 1 HB2 LYS 1 5.699 8.489 -10.367 6 HB3 LYS 1 HB1 LYS 1 6.155 10.118 -9.883 7 HG2 LYS 1 HG2 LYS 1 7.353 10.161 -11.812 8 HG3 LYS 1 HG1 LYS 1 8.516 9.157 -10.956 9 HD2 LYS 1 HD2 LYS 1 7.465 7.131 -11.811 10 HD3 LYS 1 HD1 LYS 1 6.198 8.082 -12.588 11 HE2 LYS 1 HE2 LYS 1 8.858 9.013 -13.329 12 HE3 LYS 1 HE1 LYS 1 8.617 7.316 -13.743 13 HZ1 LYS 1 HZ1 LYS 1 6.607 7.889 -14.906 14 HZ2 LYS 1 HZ2 LYS 1 7.888 8.830 -15.507 15 HZ3 LYS 1 HZ3 LYS 1 6.752 9.516 -14.447 16 H PHE 2 HN PHE 2 9.202 7.295 -7.991 17 HA PHE 2 HA PHE 2 8.210 4.648 -8.739 18 HB2 PHE 2 HB2 PHE 2 10.471 4.113 -9.762 19 HB3 PHE 2 HB1 PHE 2 9.440 5.181 -10.715 20 HD1 PHE 2 HD1 PHE 2 12.225 5.188 -8.224 21 HD2 PHE 2 HD2 PHE 2 10.169 7.343 -11.320 22 HE1 PHE 2 HE1 PHE 2 13.986 6.934 -8.178 23 HE2 PHE 2 HE2 PHE 2 11.930 9.089 -11.274 24 HZ PHE 2 HZ PHE 2 13.838 8.884 -9.703 25 H ARG 3 HN ARG 3 10.466 3.172 -8.222 26 HA ARG 3 HA ARG 3 10.870 3.697 -5.349 27 HB2 ARG 3 HB2 ARG 3 11.114 1.148 -6.956 28 HB3 ARG 3 HB1 ARG 3 11.465 1.288 -5.232 29 HG2 ARG 3 HG2 ARG 3 9.224 1.707 -4.678 30 HG3 ARG 3 HG1 ARG 3 8.815 2.211 -6.318 31 HD2 ARG 3 HD2 ARG 3 9.781 -0.584 -5.878 32 HD3 ARG 3 HD1 ARG 3 8.125 -0.186 -5.430 33 HE ARG 3 HE ARG 3 8.626 0.790 -8.033 34 HH11 ARG 3 HH21 ARG 3 8.289 -2.169 -6.267 35 HH12 ARG 3 HH22 ARG 3 7.685 -3.066 -7.619 36 HH21 ARG 3 HH11 ARG 3 7.834 -0.382 -9.809 37 HH22 ARG 3 HH12 ARG 3 7.427 -2.055 -9.624 38 H ARG 4 HN ARG 4 12.788 1.731 -7.579 39 HA ARG 4 HA ARG 4 15.080 1.588 -7.817 40 HB2 ARG 4 HB2 ARG 4 14.121 3.975 -8.881 41 HB3 ARG 4 HB1 ARG 4 15.514 4.471 -7.923 42 HG2 ARG 4 HG2 ARG 4 16.402 3.951 -10.061 43 HG3 ARG 4 HG1 ARG 4 16.783 2.550 -9.064 44 HD2 ARG 4 HD2 ARG 4 15.042 2.751 -11.412 45 HD3 ARG 4 HD1 ARG 4 15.802 1.333 -10.697 46 HE ARG 4 HE ARG 4 13.634 2.233 -9.082 47 HH11 ARG 4 HH21 ARG 4 14.412 0.625 -12.045 48 HH12 ARG 4 HH22 ARG 4 12.961 -0.319 -12.072 49 HH21 ARG 4 HH11 ARG 4 11.732 0.995 -9.110 50 HH22 ARG 4 HH12 ARG 4 11.443 -0.110 -10.412 51 H GLN 5 HN GLN 5 13.909 2.199 -5.055 52 HA GLN 5 HA GLN 5 15.830 3.772 -3.655 53 HB2 GLN 5 HB2 GLN 5 14.792 2.911 -1.642 54 HB3 GLN 5 HB1 GLN 5 13.528 3.273 -2.819 55 HG2 GLN 5 HG2 GLN 5 13.915 0.750 -3.523 56 HG3 GLN 5 HG1 GLN 5 14.538 0.615 -1.879 57 HE21 GLN 5 HE21 GLN 5 11.712 0.329 -3.654 58 HE22 GLN 5 HE22 GLN 5 10.590 0.608 -2.410 59 H ARG 6 HN ARG 6 15.851 0.572 -4.879 60 HA ARG 6 HA ARG 6 17.263 -1.228 -4.578 61 HB2 ARG 6 HB2 ARG 6 18.900 1.233 -4.712 62 HB3 ARG 6 HB1 ARG 6 19.729 -0.191 -4.083 63 HG2 ARG 6 HG2 ARG 6 19.964 -0.055 -6.532 64 HG3 ARG 6 HG1 ARG 6 19.034 -1.480 -6.072 65 HD2 ARG 6 HD2 ARG 6 17.357 0.885 -6.451 66 HD3 ARG 6 HD1 ARG 6 18.242 0.443 -7.906 67 HE ARG 6 HE ARG 6 16.183 -1.138 -6.574 68 HH11 ARG 6 HH21 ARG 6 18.736 -0.958 -8.903 69 HH12 ARG 6 HH22 ARG 6 18.179 -2.317 -9.818 70 HH21 ARG 6 HH11 ARG 6 15.445 -2.916 -7.774 71 HH22 ARG 6 HH12 ARG 6 16.317 -3.426 -9.180 72 HA PRO 7 HA PRO 7 16.848 -0.959 0.064 73 HB2 PRO 7 HB2 PRO 7 16.130 -3.803 -0.437 74 HB3 PRO 7 HB1 PRO 7 15.313 -2.594 0.570 75 HG2 PRO 7 HG2 PRO 7 14.314 -3.372 -1.777 76 HG3 PRO 7 HG1 PRO 7 14.156 -1.705 -1.197 77 HD2 PRO 7 HD2 PRO 7 15.970 -2.801 -3.308 78 HD3 PRO 7 HD1 PRO 7 15.185 -1.208 -3.209 79 H ARG 8 HN ARG 8 18.641 -2.832 -2.191 80 HA ARG 8 HA ARG 8 20.081 -4.640 -0.721 81 HB2 ARG 8 HB2 ARG 8 21.429 -2.808 -2.701 82 HB3 ARG 8 HB1 ARG 8 21.774 -4.505 -2.370 83 HG2 ARG 8 HG2 ARG 8 19.345 -3.355 -3.763 84 HG3 ARG 8 HG1 ARG 8 20.550 -4.454 -4.431 85 HD2 ARG 8 HD2 ARG 8 18.430 -5.042 -2.366 86 HD3 ARG 8 HD1 ARG 8 18.699 -5.840 -3.914 87 HE ARG 8 HE ARG 8 20.983 -6.126 -2.241 88 HH11 ARG 8 HH21 ARG 8 17.727 -7.207 -2.691 89 HH12 ARG 8 HH22 ARG 8 17.997 -8.757 -1.968 90 HH21 ARG 8 HH11 ARG 8 21.344 -8.157 -1.294 91 HH22 ARG 8 HH12 ARG 8 20.044 -9.294 -1.177 92 H LEU 9 HN LEU 9 20.300 -1.154 -0.654 93 HA LEU 9 HA LEU 9 22.619 -1.290 1.157 94 HB2 LEU 9 HB2 LEU 9 22.639 1.213 0.837 95 HB3 LEU 9 HB1 LEU 9 22.936 0.279 -0.629 96 HG LEU 9 HG LEU 9 20.094 0.690 -0.251 97 HD11 LEU 9 HD11 LEU 9 20.742 2.724 0.938 98 HD12 LEU 9 HD12 LEU 9 20.120 3.153 -0.655 99 HD13 LEU 9 HD13 LEU 9 21.858 3.156 -0.356 100 HD21 LEU 9 HD21 LEU 9 22.011 1.700 -2.376 101 HD22 LEU 9 HD22 LEU 9 20.266 1.502 -2.545 102 HD23 LEU 9 HD23 LEU 9 21.301 0.085 -2.362 103 H SER 10 HN SER 10 19.266 -1.100 1.222 104 HA SER 10 HA SER 10 19.331 -0.084 3.994 105 HB2 SER 10 HB2 SER 10 18.263 1.369 1.952 106 HB3 SER 10 HB1 SER 10 16.860 0.440 2.470 107 HG SER 10 HG SER 10 18.434 2.285 3.893 108 H HIS 11 HN HIS 11 19.390 -2.797 3.001 109 HA HIS 11 HA HIS 11 16.808 -3.983 3.124 110 HB2 HIS 11 HB2 HIS 11 17.992 -6.089 3.263 111 HB3 HIS 11 HB1 HIS 11 18.825 -5.050 2.106 112 HD2 HIS 11 HD2 HIS 11 20.645 -3.285 4.220 113 HE1 HIS 11 HE1 HIS 11 22.052 -7.029 5.570 114 HE2 HIS 11 HE2 HIS 11 22.512 -4.532 5.553 115 H LYS 12 HN LYS 12 18.422 -2.352 5.454 116 HA LYS 12 HA LYS 12 16.940 -3.719 7.583 117 HB2 LYS 12 HB2 LYS 12 18.784 -4.015 9.006 118 HB3 LYS 12 HB1 LYS 12 19.392 -4.537 7.434 119 HG2 LYS 12 HG2 LYS 12 20.123 -2.046 7.161 120 HG3 LYS 12 HG1 LYS 12 19.951 -1.977 8.916 121 HD2 LYS 12 HD2 LYS 12 21.500 -3.883 9.148 122 HD3 LYS 12 HD1 LYS 12 21.676 -3.954 7.394 123 HE2 LYS 12 HE2 LYS 12 22.411 -1.590 9.146 124 HE3 LYS 12 HE1 LYS 12 23.550 -2.716 8.409 125 HZ1 LYS 12 HZ1 LYS 12 23.279 -0.673 7.112 126 HZ2 LYS 12 HZ2 LYS 12 21.628 -1.018 6.913 127 HZ3 LYS 12 HZ3 LYS 12 22.800 -2.046 6.238 128 H GLY 13 HN GLY 13 17.271 -1.034 5.973 129 HA2 GLY 13 HA2 GLY 13 16.842 0.679 8.337 130 HA3 GLY 13 HA1 GLY 13 17.929 1.205 7.056 131 HA PRO 14 HA PRO 14 13.350 0.722 5.169 132 HB2 PRO 14 HB2 PRO 14 12.062 1.401 7.787 133 HB3 PRO 14 HB1 PRO 14 11.464 0.373 6.469 134 HG2 PRO 14 HG2 PRO 14 12.459 -0.692 8.681 135 HG3 PRO 14 HG1 PRO 14 12.765 -1.417 7.093 136 HD2 PRO 14 HD2 PRO 14 14.621 0.133 8.841 137 HD3 PRO 14 HD1 PRO 14 14.981 -1.165 7.681 138 H MET 15 HN MET 15 14.188 2.929 7.821 139 HA MET 15 HA MET 15 13.137 5.194 6.262 140 HB2 MET 15 HB2 MET 15 14.118 5.868 8.909 141 HB3 MET 15 HB1 MET 15 12.504 6.081 8.229 142 HG2 MET 15 HG2 MET 15 12.061 3.653 8.661 143 HG3 MET 15 HG1 MET 15 13.623 3.554 9.475 144 HE1 MET 15 HE1 MET 15 11.347 3.382 12.523 145 HE2 MET 15 HE2 MET 15 12.859 2.840 11.798 146 HE3 MET 15 HE3 MET 15 11.336 2.553 10.960 147 HA PRO 16 HA PRO 16 17.012 7.081 5.327 148 HB2 PRO 16 HB2 PRO 16 16.656 9.201 7.390 149 HB3 PRO 16 HB1 PRO 16 16.964 9.361 5.651 150 HG2 PRO 16 HG2 PRO 16 14.566 9.844 6.707 151 HG3 PRO 16 HG1 PRO 16 14.754 9.112 5.103 152 HD2 PRO 16 HD2 PRO 16 13.930 7.841 7.670 153 HD3 PRO 16 HD1 PRO 16 13.464 7.436 6.004 154 H PHE 17 HN PHE 17 16.349 6.954 8.798 155 HA PHE 17 HA PHE 17 19.060 7.038 9.649 156 HB2 PHE 17 HB2 PHE 17 17.209 5.641 11.423 157 HB3 PHE 17 HB1 PHE 17 18.138 7.112 11.703 158 HD1 PHE 17 HD2 PHE 17 17.284 9.073 9.892 159 HD2 PHE 17 HD1 PHE 17 14.911 5.968 11.677 160 HE1 PHE 17 HE2 PHE 17 15.242 10.432 9.541 161 HE2 PHE 17 HE1 PHE 17 12.870 7.327 11.325 162 HZ PHE 17 HZ PHE 17 13.034 9.560 10.258 Start of MODEL 21 1 H1 LYS 1 HT1 LYS 1 3.733 5.548 -7.204 2 H2 LYS 1 HT2 LYS 1 3.975 4.686 -8.648 3 H3 LYS 1 HT3 LYS 1 5.118 5.836 -8.140 4 HA LYS 1 HA LYS 1 5.338 4.382 -6.054 5 HB2 LYS 1 HB2 LYS 1 3.481 2.894 -7.704 6 HB3 LYS 1 HB1 LYS 1 4.937 1.944 -7.407 7 HG2 LYS 1 HG2 LYS 1 3.395 3.366 -5.221 8 HG3 LYS 1 HG1 LYS 1 3.146 1.672 -5.647 9 HD2 LYS 1 HD2 LYS 1 4.977 1.039 -4.498 10 HD3 LYS 1 HD1 LYS 1 5.971 2.246 -5.314 11 HE2 LYS 1 HE2 LYS 1 5.316 3.955 -3.745 12 HE3 LYS 1 HE1 LYS 1 4.098 2.903 -3.026 13 HZ1 LYS 1 HZ1 LYS 1 6.937 2.107 -3.079 14 HZ2 LYS 1 HZ2 LYS 1 5.699 1.578 -2.043 15 HZ3 LYS 1 HZ3 LYS 1 6.353 3.136 -1.864 16 H PHE 2 HN PHE 2 7.411 3.613 -5.956 17 HA PHE 2 HA PHE 2 8.811 2.596 -8.246 18 HB2 PHE 2 HB2 PHE 2 10.530 4.459 -8.237 19 HB3 PHE 2 HB1 PHE 2 8.964 4.882 -8.929 20 HD1 PHE 2 HD2 PHE 2 10.959 5.037 -5.775 21 HD2 PHE 2 HD1 PHE 2 7.682 6.652 -8.033 22 HE1 PHE 2 HE2 PHE 2 10.718 6.865 -4.117 23 HE2 PHE 2 HE1 PHE 2 7.441 8.480 -6.376 24 HZ PHE 2 HZ PHE 2 8.959 8.587 -4.417 25 H ARG 3 HN ARG 3 11.407 3.057 -7.512 26 HA ARG 3 HA ARG 3 11.540 1.693 -4.900 27 HB2 ARG 3 HB2 ARG 3 13.504 1.779 -7.198 28 HB3 ARG 3 HB1 ARG 3 13.788 0.956 -5.662 29 HG2 ARG 3 HG2 ARG 3 12.120 -0.642 -6.061 30 HG3 ARG 3 HG1 ARG 3 11.302 0.370 -7.253 31 HD2 ARG 3 HD2 ARG 3 14.112 -0.500 -7.797 32 HD3 ARG 3 HD1 ARG 3 12.810 -1.665 -8.023 33 HE ARG 3 HE ARG 3 12.102 0.748 -9.305 34 HH11 ARG 3 HH21 ARG 3 14.364 -1.863 -9.515 35 HH12 ARG 3 HH22 ARG 3 14.542 -1.752 -11.234 36 HH21 ARG 3 HH11 ARG 3 12.329 0.898 -11.559 37 HH22 ARG 3 HH12 ARG 3 13.390 -0.189 -12.391 38 H ARG 4 HN ARG 4 14.037 3.496 -6.642 39 HA ARG 4 HA ARG 4 15.562 5.038 -5.847 40 HB2 ARG 4 HB2 ARG 4 13.015 6.143 -5.997 41 HB3 ARG 4 HB1 ARG 4 13.585 6.623 -4.401 42 HG2 ARG 4 HG2 ARG 4 14.347 8.338 -5.850 43 HG3 ARG 4 HG1 ARG 4 15.763 7.331 -5.569 44 HD2 ARG 4 HD2 ARG 4 14.289 7.831 -8.055 45 HD3 ARG 4 HD1 ARG 4 15.937 7.252 -7.823 46 HE ARG 4 HE ARG 4 14.055 5.213 -7.174 47 HH11 ARG 4 HH21 ARG 4 15.489 6.937 -9.810 48 HH12 ARG 4 HH22 ARG 4 15.317 5.634 -10.934 49 HH21 ARG 4 HH11 ARG 4 13.830 3.498 -8.645 50 HH22 ARG 4 HH12 ARG 4 14.378 3.686 -10.277 51 H GLN 5 HN GLN 5 14.642 2.787 -4.000 52 HA GLN 5 HA GLN 5 15.464 4.014 -1.434 53 HB2 GLN 5 HB2 GLN 5 14.282 2.251 -0.303 54 HB3 GLN 5 HB1 GLN 5 13.190 2.944 -1.503 55 HG2 GLN 5 HG2 GLN 5 14.111 1.087 -3.076 56 HG3 GLN 5 HG1 GLN 5 14.657 0.316 -1.588 57 HE21 GLN 5 HE21 GLN 5 12.051 0.437 -3.698 58 HE22 GLN 5 HE22 GLN 5 10.832 -0.087 -2.639 59 H ARG 6 HN ARG 6 16.211 1.667 -3.862 60 HA ARG 6 HA ARG 6 17.948 0.177 -4.111 61 HB2 ARG 6 HB2 ARG 6 19.080 2.382 -2.439 62 HB3 ARG 6 HB1 ARG 6 20.047 0.930 -2.700 63 HG2 ARG 6 HG2 ARG 6 20.439 2.718 -4.423 64 HG3 ARG 6 HG1 ARG 6 19.888 1.187 -5.107 65 HD2 ARG 6 HD2 ARG 6 17.737 2.006 -5.539 66 HD3 ARG 6 HD1 ARG 6 17.887 3.296 -4.350 67 HE ARG 6 HE ARG 6 18.860 4.608 -5.987 68 HH11 ARG 6 HH21 ARG 6 18.920 1.268 -6.885 69 HH12 ARG 6 HH22 ARG 6 19.510 1.566 -8.486 70 HH21 ARG 6 HH11 ARG 6 19.635 5.009 -8.086 71 HH22 ARG 6 HH12 ARG 6 19.915 3.683 -9.166 72 HA PRO 7 HA PRO 7 16.568 -2.003 -0.214 73 HB2 PRO 7 HB2 PRO 7 16.577 -4.213 -2.211 74 HB3 PRO 7 HB1 PRO 7 15.351 -3.791 -1.000 75 HG2 PRO 7 HG2 PRO 7 14.987 -3.292 -3.593 76 HG3 PRO 7 HG1 PRO 7 14.386 -2.196 -2.336 77 HD2 PRO 7 HD2 PRO 7 16.742 -1.871 -4.150 78 HD3 PRO 7 HD1 PRO 7 15.651 -0.635 -3.486 79 H ARG 8 HN ARG 8 19.100 -2.329 -2.526 80 HA ARG 8 HA ARG 8 20.547 -4.514 -1.584 81 HB2 ARG 8 HB2 ARG 8 21.865 -1.968 -2.511 82 HB3 ARG 8 HB1 ARG 8 22.403 -3.629 -2.749 83 HG2 ARG 8 HG2 ARG 8 20.047 -2.249 -4.058 84 HG3 ARG 8 HG1 ARG 8 21.482 -2.904 -4.843 85 HD2 ARG 8 HD2 ARG 8 19.195 -4.405 -3.573 86 HD3 ARG 8 HD1 ARG 8 19.821 -4.542 -5.214 87 HE ARG 8 HE ARG 8 21.806 -5.243 -3.280 88 HH11 ARG 8 HH21 ARG 8 18.947 -6.339 -4.893 89 HH12 ARG 8 HH22 ARG 8 19.353 -8.016 -4.761 90 HH21 ARG 8 HH11 ARG 8 22.344 -7.441 -3.106 91 HH22 ARG 8 HH12 ARG 8 21.274 -8.641 -3.750 92 H LEU 9 HN LEU 9 20.650 -1.123 -0.527 93 HA LEU 9 HA LEU 9 22.173 -1.984 1.863 94 HB2 LEU 9 HB2 LEU 9 22.948 0.385 1.978 95 HB3 LEU 9 HB1 LEU 9 23.476 -0.448 0.516 96 HG LEU 9 HG LEU 9 20.889 0.731 0.060 97 HD11 LEU 9 HD11 LEU 9 21.580 2.291 1.870 98 HD12 LEU 9 HD12 LEU 9 21.486 3.097 0.304 99 HD13 LEU 9 HD13 LEU 9 23.055 2.649 0.972 100 HD21 LEU 9 HD21 LEU 9 22.082 1.775 -1.805 101 HD22 LEU 9 HD22 LEU 9 22.611 0.100 -1.636 102 HD23 LEU 9 HD23 LEU 9 23.633 1.412 -1.047 103 H SER 10 HN SER 10 19.177 -0.972 0.785 104 HA SER 10 HA SER 10 18.506 0.437 3.274 105 HB2 SER 10 HB2 SER 10 17.097 0.118 0.630 106 HB3 SER 10 HB1 SER 10 16.272 0.748 2.052 107 HG SER 10 HG SER 10 17.221 2.571 1.669 108 H HIS 11 HN HIS 11 19.093 -2.332 3.441 109 HA HIS 11 HA HIS 11 16.430 -3.464 4.068 110 HB2 HIS 11 HB2 HIS 11 17.303 -5.644 3.604 111 HB3 HIS 11 HB1 HIS 11 17.750 -4.614 2.244 112 HD2 HIS 11 HD2 HIS 11 20.520 -3.368 2.910 113 HE1 HIS 11 HE1 HIS 11 21.733 -7.052 4.575 114 HE2 HIS 11 HE2 HIS 11 22.549 -4.817 3.689 115 H LYS 12 HN LYS 12 18.689 -1.878 5.577 116 HA LYS 12 HA LYS 12 18.579 -3.591 7.976 117 HB2 LYS 12 HB2 LYS 12 20.819 -3.819 6.970 118 HB3 LYS 12 HB1 LYS 12 21.014 -2.066 7.023 119 HG2 LYS 12 HG2 LYS 12 20.885 -2.060 9.442 120 HG3 LYS 12 HG1 LYS 12 20.477 -3.777 9.466 121 HD2 LYS 12 HD2 LYS 12 22.919 -3.313 7.964 122 HD3 LYS 12 HD1 LYS 12 23.051 -2.671 9.602 123 HE2 LYS 12 HE2 LYS 12 23.745 -5.059 9.468 124 HE3 LYS 12 HE1 LYS 12 22.364 -4.822 10.538 125 HZ1 LYS 12 HZ1 LYS 12 21.063 -6.038 9.227 126 HZ2 LYS 12 HZ2 LYS 12 22.484 -6.567 8.459 127 HZ3 LYS 12 HZ3 LYS 12 21.599 -5.268 7.814 128 H GLY 13 HN GLY 13 19.392 -0.336 6.759 129 HA2 GLY 13 HA2 GLY 13 18.366 0.787 9.292 130 HA3 GLY 13 HA1 GLY 13 19.500 1.593 8.222 131 HA PRO 14 HA PRO 14 16.494 3.981 6.065 132 HB2 PRO 14 HB2 PRO 14 17.055 2.228 3.694 133 HB3 PRO 14 HB1 PRO 14 16.921 3.996 3.773 134 HG2 PRO 14 HG2 PRO 14 19.286 2.792 3.676 135 HG3 PRO 14 HG1 PRO 14 19.024 4.248 4.652 136 HD2 PRO 14 HD2 PRO 14 19.442 1.454 5.543 137 HD3 PRO 14 HD1 PRO 14 19.715 2.976 6.419 138 H MET 15 HN MET 15 16.353 0.488 5.848 139 HA MET 15 HA MET 15 14.627 -1.005 5.770 140 HB2 MET 15 HB2 MET 15 13.427 1.365 7.146 141 HB3 MET 15 HB1 MET 15 12.376 0.027 6.688 142 HG2 MET 15 HG2 MET 15 13.634 -1.533 7.988 143 HG3 MET 15 HG1 MET 15 14.953 -0.384 8.214 144 HE1 MET 15 HE1 MET 15 15.260 1.040 10.054 145 HE2 MET 15 HE2 MET 15 14.005 1.928 10.915 146 HE3 MET 15 HE3 MET 15 14.231 2.189 9.187 147 HA PRO 16 HA PRO 16 12.572 -0.819 1.855 148 HB2 PRO 16 HB2 PRO 16 10.054 -1.431 3.363 149 HB3 PRO 16 HB1 PRO 16 10.685 -2.180 1.884 150 HG2 PRO 16 HG2 PRO 16 10.882 -3.366 4.256 151 HG3 PRO 16 HG1 PRO 16 12.155 -3.508 3.030 152 HD2 PRO 16 HD2 PRO 16 12.174 -2.009 5.580 153 HD3 PRO 16 HD1 PRO 16 13.535 -2.623 4.616 154 H PHE 17 HN PHE 17 10.933 0.691 4.601 155 HA PHE 17 HA PHE 17 9.338 2.476 3.059 156 HB2 PHE 17 HB2 PHE 17 9.961 3.367 5.761 157 HB3 PHE 17 HB1 PHE 17 8.405 2.940 5.052 158 HD1 PHE 17 HD2 PHE 17 8.507 0.203 4.340 159 HD2 PHE 17 HD1 PHE 17 10.401 2.125 7.683 160 HE1 PHE 17 HE2 PHE 17 8.538 -1.953 5.563 161 HE2 PHE 17 HE1 PHE 17 10.434 -0.032 8.904 162 HZ PHE 17 HZ PHE 17 9.503 -2.072 7.844 Start of MODEL 22 1 H1 LYS 1 HT1 LYS 1 14.685 10.050 2.311 2 H2 LYS 1 HT2 LYS 1 14.200 10.476 0.740 3 H3 LYS 1 HT3 LYS 1 15.802 10.742 1.239 4 HA LYS 1 HA LYS 1 15.618 8.126 1.675 5 HB2 LYS 1 HB2 LYS 1 14.467 7.175 -0.325 6 HB3 LYS 1 HB1 LYS 1 13.351 7.990 0.772 7 HG2 LYS 1 HG2 LYS 1 12.702 9.336 -0.907 8 HG3 LYS 1 HG1 LYS 1 14.350 9.951 -1.035 9 HD2 LYS 1 HD2 LYS 1 14.918 7.989 -2.482 10 HD3 LYS 1 HD1 LYS 1 13.219 7.513 -2.438 11 HE2 LYS 1 HE2 LYS 1 14.514 9.580 -4.036 12 HE3 LYS 1 HE1 LYS 1 12.916 8.859 -4.225 13 HZ1 LYS 1 HZ1 LYS 1 13.653 11.037 -2.347 14 HZ2 LYS 1 HZ2 LYS 1 12.123 10.301 -2.429 15 HZ3 LYS 1 HZ3 LYS 1 12.711 11.194 -3.749 16 H PHE 2 HN PHE 2 16.202 7.033 -0.836 17 HA PHE 2 HA PHE 2 18.656 8.509 -1.479 18 HB2 PHE 2 HB2 PHE 2 18.812 6.157 -2.879 19 HB3 PHE 2 HB1 PHE 2 19.429 6.395 -1.245 20 HD1 PHE 2 HD2 PHE 2 17.762 6.014 0.714 21 HD2 PHE 2 HD1 PHE 2 17.137 4.556 -3.277 22 HE1 PHE 2 HE2 PHE 2 16.141 4.348 1.577 23 HE2 PHE 2 HE1 PHE 2 15.515 2.890 -2.416 24 HZ PHE 2 HZ PHE 2 15.017 2.786 0.011 25 H ARG 3 HN ARG 3 17.067 6.310 -3.690 26 HA ARG 3 HA ARG 3 16.427 8.558 -5.493 27 HB2 ARG 3 HB2 ARG 3 17.755 5.958 -6.294 28 HB3 ARG 3 HB1 ARG 3 17.296 7.261 -7.385 29 HG2 ARG 3 HG2 ARG 3 19.200 7.641 -5.058 30 HG3 ARG 3 HG1 ARG 3 19.745 7.237 -6.683 31 HD2 ARG 3 HD2 ARG 3 19.726 9.437 -7.155 32 HD3 ARG 3 HD1 ARG 3 17.973 9.405 -7.020 33 HE ARG 3 HE ARG 3 19.082 9.627 -4.434 34 HH11 ARG 3 HH21 ARG 3 18.735 11.384 -7.396 35 HH12 ARG 3 HH22 ARG 3 18.733 12.938 -6.633 36 HH21 ARG 3 HH11 ARG 3 19.076 11.662 -3.428 37 HH22 ARG 3 HH12 ARG 3 18.926 13.097 -4.387 38 H ARG 4 HN ARG 4 16.224 5.051 -5.949 39 HA ARG 4 HA ARG 4 13.291 5.246 -5.887 40 HB2 ARG 4 HB2 ARG 4 14.975 3.868 -7.977 41 HB3 ARG 4 HB1 ARG 4 13.232 3.659 -7.811 42 HG2 ARG 4 HG2 ARG 4 12.861 5.562 -8.945 43 HG3 ARG 4 HG1 ARG 4 13.836 6.468 -7.788 44 HD2 ARG 4 HD2 ARG 4 14.832 4.983 -10.221 45 HD3 ARG 4 HD1 ARG 4 14.809 6.726 -9.985 46 HE ARG 4 HE ARG 4 16.298 5.541 -7.902 47 HH11 ARG 4 HH21 ARG 4 16.388 6.117 -11.314 48 HH12 ARG 4 HH22 ARG 4 18.117 6.165 -11.398 49 HH21 ARG 4 HH11 ARG 4 18.566 5.601 -8.007 50 HH22 ARG 4 HH12 ARG 4 19.350 5.874 -9.527 51 H GLN 5 HN GLN 5 14.743 2.349 -6.972 52 HA GLN 5 HA GLN 5 14.087 1.055 -4.406 53 HB2 GLN 5 HB2 GLN 5 13.993 -1.029 -5.743 54 HB3 GLN 5 HB1 GLN 5 12.870 0.195 -6.339 55 HG2 GLN 5 HG2 GLN 5 13.822 -0.061 -8.363 56 HG3 GLN 5 HG1 GLN 5 15.252 0.727 -7.699 57 HE21 GLN 5 HE21 GLN 5 16.965 -0.523 -8.523 58 HE22 GLN 5 HE22 GLN 5 17.082 -2.208 -8.348 59 H ARG 6 HN ARG 6 15.987 1.358 -3.264 60 HA ARG 6 HA ARG 6 18.363 -0.035 -4.350 61 HB2 ARG 6 HB2 ARG 6 18.414 2.379 -2.530 62 HB3 ARG 6 HB1 ARG 6 19.796 1.589 -3.283 63 HG2 ARG 6 HG2 ARG 6 17.535 2.868 -4.849 64 HG3 ARG 6 HG1 ARG 6 19.040 3.695 -4.453 65 HD2 ARG 6 HD2 ARG 6 20.218 1.677 -5.561 66 HD3 ARG 6 HD1 ARG 6 18.636 1.296 -6.236 67 HE ARG 6 HE ARG 6 18.906 3.884 -6.907 68 HH11 ARG 6 HH21 ARG 6 21.031 1.161 -7.116 69 HH12 ARG 6 HH22 ARG 6 21.863 1.743 -8.518 70 HH21 ARG 6 HH11 ARG 6 19.996 4.655 -8.747 71 HH22 ARG 6 HH12 ARG 6 21.278 3.719 -9.442 72 HA PRO 7 HA PRO 7 16.828 -1.573 -0.108 73 HB2 PRO 7 HB2 PRO 7 16.350 -4.159 -0.969 74 HB3 PRO 7 HB1 PRO 7 15.111 -2.898 -0.840 75 HG2 PRO 7 HG2 PRO 7 16.583 -3.867 -3.235 76 HG3 PRO 7 HG1 PRO 7 14.891 -3.367 -3.073 77 HD2 PRO 7 HD2 PRO 7 16.768 -1.749 -4.190 78 HD3 PRO 7 HD1 PRO 7 15.396 -1.109 -3.257 79 H ARG 8 HN ARG 8 19.020 -2.576 -2.599 80 HA ARG 8 HA ARG 8 20.455 -4.651 -1.549 81 HB2 ARG 8 HB2 ARG 8 21.578 -2.174 -2.876 82 HB3 ARG 8 HB1 ARG 8 22.430 -3.709 -2.694 83 HG2 ARG 8 HG2 ARG 8 21.488 -4.397 -4.620 84 HG3 ARG 8 HG1 ARG 8 19.920 -4.354 -3.813 85 HD2 ARG 8 HD2 ARG 8 19.971 -2.976 -5.891 86 HD3 ARG 8 HD1 ARG 8 19.603 -2.028 -4.452 87 HE ARG 8 HE ARG 8 22.350 -1.886 -4.754 88 HH11 ARG 8 HH21 ARG 8 19.532 -1.125 -6.614 89 HH12 ARG 8 HH22 ARG 8 20.282 0.183 -7.466 90 HH21 ARG 8 HH11 ARG 8 23.338 -0.174 -5.870 91 HH22 ARG 8 HH12 ARG 8 22.435 0.721 -7.046 92 H LEU 9 HN LEU 9 20.266 -1.392 -0.379 93 HA LEU 9 HA LEU 9 22.047 -2.121 1.861 94 HB2 LEU 9 HB2 LEU 9 22.936 0.192 1.848 95 HB3 LEU 9 HB1 LEU 9 23.337 -0.684 0.371 96 HG LEU 9 HG LEU 9 20.796 0.558 -0.016 97 HD11 LEU 9 HD11 LEU 9 21.502 2.074 1.833 98 HD12 LEU 9 HD12 LEU 9 21.374 2.915 0.287 99 HD13 LEU 9 HD13 LEU 9 22.960 2.469 0.919 100 HD21 LEU 9 HD21 LEU 9 23.570 1.131 -1.109 101 HD22 LEU 9 HD22 LEU 9 22.072 1.746 -1.807 102 HD23 LEU 9 HD23 LEU 9 22.389 0.011 -1.790 103 H SER 10 HN SER 10 19.026 -1.262 0.915 104 HA SER 10 HA SER 10 18.467 0.370 3.303 105 HB2 SER 10 HB2 SER 10 17.550 0.525 0.655 106 HB3 SER 10 HB1 SER 10 16.185 -0.083 1.587 107 HG SER 10 HG SER 10 16.787 1.682 3.110 108 H HIS 11 HN HIS 11 18.965 -2.598 3.175 109 HA HIS 11 HA HIS 11 16.356 -3.595 4.111 110 HB2 HIS 11 HB2 HIS 11 17.197 -5.795 3.731 111 HB3 HIS 11 HB1 HIS 11 17.657 -4.834 2.325 112 HD2 HIS 11 HD2 HIS 11 20.454 -3.617 2.919 113 HE1 HIS 11 HE1 HIS 11 21.604 -7.252 4.733 114 HE2 HIS 11 HE2 HIS 11 22.458 -5.071 3.751 115 H LYS 12 HN LYS 12 18.316 -1.836 5.592 116 HA LYS 12 HA LYS 12 18.039 -3.054 8.144 117 HB2 LYS 12 HB2 LYS 12 20.004 -4.331 7.049 118 HB3 LYS 12 HB1 LYS 12 20.916 -2.840 7.285 119 HG2 LYS 12 HG2 LYS 12 21.367 -3.860 9.304 120 HG3 LYS 12 HG1 LYS 12 19.869 -3.035 9.738 121 HD2 LYS 12 HD2 LYS 12 18.739 -5.234 8.826 122 HD3 LYS 12 HD1 LYS 12 20.324 -5.940 9.142 123 HE2 LYS 12 HE2 LYS 12 19.340 -6.262 11.210 124 HE3 LYS 12 HE1 LYS 12 20.037 -4.662 11.460 125 HZ1 LYS 12 HZ1 LYS 12 17.643 -4.910 12.097 126 HZ2 LYS 12 HZ2 LYS 12 17.286 -5.080 10.444 127 HZ3 LYS 12 HZ3 LYS 12 17.975 -3.640 11.024 128 H GLY 13 HN GLY 13 20.385 -0.931 6.480 129 HA2 GLY 13 HA2 GLY 13 20.575 1.399 6.667 130 HA3 GLY 13 HA1 GLY 13 19.384 1.372 7.964 131 HA PRO 14 HA PRO 14 23.741 -0.227 9.756 132 HB2 PRO 14 HB2 PRO 14 25.304 1.458 7.836 133 HB3 PRO 14 HB1 PRO 14 25.733 -0.096 8.580 134 HG2 PRO 14 HG2 PRO 14 24.931 0.028 6.058 135 HG3 PRO 14 HG1 PRO 14 24.444 -1.309 7.113 136 HD2 PRO 14 HD2 PRO 14 22.823 0.998 6.135 137 HD3 PRO 14 HD1 PRO 14 22.307 -0.654 6.539 138 H MET 15 HN MET 15 23.785 3.004 8.227 139 HA MET 15 HA MET 15 24.906 4.392 10.375 140 HB2 MET 15 HB2 MET 15 22.996 6.066 9.011 141 HB3 MET 15 HB1 MET 15 24.756 6.114 8.944 142 HG2 MET 15 HG2 MET 15 23.933 5.729 6.705 143 HG3 MET 15 HG1 MET 15 24.673 4.233 7.270 144 HE1 MET 15 HE1 MET 15 23.019 4.037 4.865 145 HE2 MET 15 HE2 MET 15 22.029 5.451 5.219 146 HE3 MET 15 HE3 MET 15 21.261 3.883 4.985 147 HA PRO 16 HA PRO 16 21.927 5.080 13.550 148 HB2 PRO 16 HB2 PRO 16 21.542 7.908 12.655 149 HB3 PRO 16 HB1 PRO 16 21.912 7.278 14.272 150 HG2 PRO 16 HG2 PRO 16 23.768 8.444 12.768 151 HG3 PRO 16 HG1 PRO 16 24.149 7.074 13.825 152 HD2 PRO 16 HD2 PRO 16 23.926 7.157 10.861 153 HD3 PRO 16 HD1 PRO 16 24.903 6.092 11.894 154 H PHE 17 HN PHE 17 21.062 6.551 10.448 155 HA PHE 17 HA PHE 17 18.254 6.588 10.888 156 HB2 PHE 17 HB2 PHE 17 19.046 6.385 8.099 157 HB3 PHE 17 HB1 PHE 17 18.247 7.711 8.942 158 HD1 PHE 17 HD2 PHE 17 19.986 8.764 10.856 159 HD2 PHE 17 HD1 PHE 17 21.041 7.019 7.074 160 HE1 PHE 17 HE2 PHE 17 22.108 10.046 10.856 161 HE2 PHE 17 HE1 PHE 17 23.162 8.301 7.075 162 HZ PHE 17 HZ PHE 17 23.697 9.814 8.966 Start of MODEL 23 1 H1 LYS 1 HT1 LYS 1 6.679 9.841 -0.605 2 H2 LYS 1 HT2 LYS 1 7.109 8.302 -1.181 3 H3 LYS 1 HT3 LYS 1 5.473 8.749 -1.081 4 HA LYS 1 HA LYS 1 5.628 9.293 -3.219 5 HB2 LYS 1 HB2 LYS 1 6.828 11.479 -1.637 6 HB3 LYS 1 HB1 LYS 1 7.213 11.528 -3.357 7 HG2 LYS 1 HG2 LYS 1 4.382 11.102 -2.403 8 HG3 LYS 1 HG1 LYS 1 5.052 12.723 -2.585 9 HD2 LYS 1 HD2 LYS 1 5.538 10.938 -4.886 10 HD3 LYS 1 HD1 LYS 1 3.840 11.324 -4.604 11 HE2 LYS 1 HE2 LYS 1 5.093 12.950 -6.112 12 HE3 LYS 1 HE1 LYS 1 4.258 13.679 -4.741 13 HZ1 LYS 1 HZ1 LYS 1 7.120 13.336 -5.209 14 HZ2 LYS 1 HZ2 LYS 1 6.571 13.208 -3.606 15 HZ3 LYS 1 HZ3 LYS 1 6.286 14.628 -4.493 16 H PHE 2 HN PHE 2 7.330 10.164 -4.999 17 HA PHE 2 HA PHE 2 8.956 9.311 -6.405 18 HB2 PHE 2 HB2 PHE 2 11.255 9.516 -5.388 19 HB3 PHE 2 HB1 PHE 2 10.254 10.960 -5.247 20 HD1 PHE 2 HD2 PHE 2 11.516 7.983 -3.419 21 HD2 PHE 2 HD1 PHE 2 9.545 11.787 -3.117 22 HE1 PHE 2 HE2 PHE 2 11.752 7.909 -0.952 23 HE2 PHE 2 HE1 PHE 2 9.780 11.714 -0.649 24 HZ PHE 2 HZ PHE 2 10.885 9.774 0.434 25 H ARG 3 HN ARG 3 11.220 7.821 -6.001 26 HA ARG 3 HA ARG 3 10.091 5.212 -5.197 27 HB2 ARG 3 HB2 ARG 3 12.421 5.791 -7.041 28 HB3 ARG 3 HB1 ARG 3 11.700 4.212 -6.727 29 HG2 ARG 3 HG2 ARG 3 10.268 6.582 -7.971 30 HG3 ARG 3 HG1 ARG 3 10.869 5.179 -8.851 31 HD2 ARG 3 HD2 ARG 3 8.709 4.469 -8.520 32 HD3 ARG 3 HD1 ARG 3 9.410 3.889 -7.011 33 HE ARG 3 HE ARG 3 8.504 6.562 -6.691 34 HH11 ARG 3 HH21 ARG 3 7.396 3.307 -7.080 35 HH12 ARG 3 HH22 ARG 3 5.921 3.560 -6.208 36 HH21 ARG 3 HH11 ARG 3 6.575 6.900 -5.545 37 HH22 ARG 3 HH12 ARG 3 5.456 5.593 -5.339 38 H ARG 4 HN ARG 4 13.456 6.242 -5.631 39 HA ARG 4 HA ARG 4 15.301 5.740 -4.323 40 HB2 ARG 4 HB2 ARG 4 13.478 7.074 -2.306 41 HB3 ARG 4 HB1 ARG 4 15.226 6.908 -2.151 42 HG2 ARG 4 HG2 ARG 4 14.246 8.113 -4.686 43 HG3 ARG 4 HG1 ARG 4 14.046 9.090 -3.234 44 HD2 ARG 4 HD2 ARG 4 16.277 9.231 -4.621 45 HD3 ARG 4 HD1 ARG 4 16.333 9.254 -2.862 46 HE ARG 4 HE ARG 4 16.557 6.616 -3.399 47 HH11 ARG 4 HH21 ARG 4 18.120 9.434 -4.664 48 HH12 ARG 4 HH22 ARG 4 19.600 8.614 -5.031 49 HH21 ARG 4 HH11 ARG 4 18.493 5.536 -3.884 50 HH22 ARG 4 HH12 ARG 4 19.812 6.408 -4.589 51 H GLN 5 HN GLN 5 14.507 3.382 -4.563 52 HA GLN 5 HA GLN 5 13.602 2.230 -2.027 53 HB2 GLN 5 HB2 GLN 5 14.270 0.454 -4.291 54 HB3 GLN 5 HB1 GLN 5 12.848 0.467 -3.249 55 HG2 GLN 5 HG2 GLN 5 12.218 2.656 -4.472 56 HG3 GLN 5 HG1 GLN 5 13.420 2.174 -5.668 57 HE21 GLN 5 HE21 GLN 5 10.180 2.086 -5.230 58 HE22 GLN 5 HE22 GLN 5 9.805 0.627 -6.012 59 H ARG 6 HN ARG 6 16.100 1.340 -4.417 60 HA ARG 6 HA ARG 6 18.102 0.225 -4.103 61 HB2 ARG 6 HB2 ARG 6 18.510 2.218 -1.883 62 HB3 ARG 6 HB1 ARG 6 19.703 1.566 -3.007 63 HG2 ARG 6 HG2 ARG 6 17.446 3.483 -3.641 64 HG3 ARG 6 HG1 ARG 6 19.178 3.798 -3.748 65 HD2 ARG 6 HD2 ARG 6 19.243 1.845 -5.430 66 HD3 ARG 6 HD1 ARG 6 17.491 2.010 -5.498 67 HE ARG 6 HE ARG 6 18.434 4.555 -5.915 68 HH11 ARG 6 HH21 ARG 6 18.936 1.437 -7.326 69 HH12 ARG 6 HH22 ARG 6 19.261 2.053 -8.912 70 HH21 ARG 6 HH11 ARG 6 18.859 5.372 -7.991 71 HH22 ARG 6 HH12 ARG 6 19.216 4.282 -9.288 72 HA PRO 7 HA PRO 7 16.772 -2.022 -0.260 73 HB2 PRO 7 HB2 PRO 7 16.223 -4.423 -1.381 74 HB3 PRO 7 HB1 PRO 7 15.049 -3.091 -1.376 75 HG2 PRO 7 HG2 PRO 7 16.810 -4.050 -3.571 76 HG3 PRO 7 HG1 PRO 7 15.135 -3.477 -3.631 77 HD2 PRO 7 HD2 PRO 7 17.337 -1.936 -4.300 78 HD3 PRO 7 HD1 PRO 7 15.765 -1.276 -3.800 79 H ARG 8 HN ARG 8 19.301 -2.063 -2.386 80 HA ARG 8 HA ARG 8 20.640 -4.481 -1.690 81 HB2 ARG 8 HB2 ARG 8 21.730 -1.876 -2.781 82 HB3 ARG 8 HB1 ARG 8 22.620 -3.397 -2.701 83 HG2 ARG 8 HG2 ARG 8 21.744 -3.945 -4.701 84 HG3 ARG 8 HG1 ARG 8 20.159 -4.016 -3.933 85 HD2 ARG 8 HD2 ARG 8 20.203 -2.467 -5.882 86 HD3 ARG 8 HD1 ARG 8 19.789 -1.650 -4.378 87 HE ARG 8 HE ARG 8 22.548 -1.430 -4.646 88 HH11 ARG 8 HH21 ARG 8 19.697 -0.531 -6.392 89 HH12 ARG 8 HH22 ARG 8 20.409 0.880 -7.096 90 HH21 ARG 8 HH11 ARG 8 23.486 0.419 -5.566 91 HH22 ARG 8 HH12 ARG 8 22.553 1.420 -6.629 92 H LEU 9 HN LEU 9 20.489 -1.268 -0.311 93 HA LEU 9 HA LEU 9 22.099 -2.225 1.967 94 HB2 LEU 9 HB2 LEU 9 23.180 -0.003 2.109 95 HB3 LEU 9 HB1 LEU 9 23.575 -0.833 0.603 96 HG LEU 9 HG LEU 9 21.184 0.609 0.121 97 HD11 LEU 9 HD11 LEU 9 23.332 2.332 1.393 98 HD12 LEU 9 HD12 LEU 9 21.791 1.931 2.151 99 HD13 LEU 9 HD13 LEU 9 21.822 2.898 0.678 100 HD21 LEU 9 HD21 LEU 9 24.075 1.091 -0.665 101 HD22 LEU 9 HD22 LEU 9 22.696 1.883 -1.425 102 HD23 LEU 9 HD23 LEU 9 22.889 0.135 -1.553 103 H SER 10 HN SER 10 19.200 -1.152 0.937 104 HA SER 10 HA SER 10 18.642 0.470 3.335 105 HB2 SER 10 HB2 SER 10 18.002 1.317 1.033 106 HB3 SER 10 HB1 SER 10 16.827 0.007 0.964 107 HG SER 10 HG SER 10 15.623 1.434 1.959 108 H HIS 11 HN HIS 11 19.010 -2.452 3.347 109 HA HIS 11 HA HIS 11 16.293 -3.318 4.133 110 HB2 HIS 11 HB2 HIS 11 16.964 -5.564 3.687 111 HB3 HIS 11 HB1 HIS 11 17.507 -4.602 2.312 112 HD2 HIS 11 HD2 HIS 11 20.384 -3.605 2.993 113 HE1 HIS 11 HE1 HIS 11 21.239 -7.392 4.650 114 HE2 HIS 11 HE2 HIS 11 22.263 -5.238 3.780 115 H LYS 12 HN LYS 12 18.638 -1.858 5.588 116 HA LYS 12 HA LYS 12 18.289 -3.328 8.086 117 HB2 LYS 12 HB2 LYS 12 20.736 -3.277 8.555 118 HB3 LYS 12 HB1 LYS 12 20.316 -4.339 7.210 119 HG2 LYS 12 HG2 LYS 12 20.872 -2.504 5.622 120 HG3 LYS 12 HG1 LYS 12 21.371 -1.504 6.987 121 HD2 LYS 12 HD2 LYS 12 22.894 -3.563 7.578 122 HD3 LYS 12 HD1 LYS 12 22.672 -3.973 5.877 123 HE2 LYS 12 HE2 LYS 12 23.740 -1.345 6.950 124 HE3 LYS 12 HE1 LYS 12 24.686 -2.599 6.149 125 HZ1 LYS 12 HZ1 LYS 12 24.238 -1.292 4.372 126 HZ2 LYS 12 HZ2 LYS 12 22.786 -0.692 5.019 127 HZ3 LYS 12 HZ3 LYS 12 22.834 -2.241 4.324 128 H GLY 13 HN GLY 13 19.122 -0.487 6.290 129 HA2 GLY 13 HA2 GLY 13 19.846 1.175 8.500 130 HA3 GLY 13 HA1 GLY 13 19.393 1.725 6.890 131 HA PRO 14 HA PRO 14 15.262 2.915 7.809 132 HB2 PRO 14 HB2 PRO 14 14.165 0.272 6.921 133 HB3 PRO 14 HB1 PRO 14 13.655 1.912 6.473 134 HG2 PRO 14 HG2 PRO 14 15.104 0.439 4.815 135 HG3 PRO 14 HG1 PRO 14 15.376 2.183 4.972 136 HD2 PRO 14 HD2 PRO 14 17.042 -0.075 5.983 137 HD3 PRO 14 HD1 PRO 14 17.537 1.555 5.471 138 H MET 15 HN MET 15 13.322 2.440 9.186 139 HA MET 15 HA MET 15 12.420 1.846 11.194 140 HB2 MET 15 HB2 MET 15 13.812 -0.772 10.588 141 HB3 MET 15 HB1 MET 15 12.592 -0.545 11.835 142 HG2 MET 15 HG2 MET 15 11.425 0.549 9.544 143 HG3 MET 15 HG1 MET 15 12.254 -0.891 8.958 144 HE1 MET 15 HE1 MET 15 8.936 -0.325 11.922 145 HE2 MET 15 HE2 MET 15 10.355 0.676 11.626 146 HE3 MET 15 HE3 MET 15 10.447 -0.651 12.782 147 HA PRO 16 HA PRO 16 15.316 2.893 14.407 148 HB2 PRO 16 HB2 PRO 16 14.037 0.693 15.981 149 HB3 PRO 16 HB1 PRO 16 14.371 2.368 16.460 150 HG2 PRO 16 HG2 PRO 16 11.926 1.534 15.804 151 HG3 PRO 16 HG1 PRO 16 12.497 3.168 15.430 152 HD2 PRO 16 HD2 PRO 16 12.014 0.893 13.602 153 HD3 PRO 16 HD1 PRO 16 12.041 2.637 13.263 154 H PHE 17 HN PHE 17 14.671 -0.526 13.806 155 HA PHE 17 HA PHE 17 17.057 -1.567 14.911 156 HB2 PHE 17 HB2 PHE 17 15.892 -3.047 12.658 157 HB3 PHE 17 HB1 PHE 17 16.169 -3.562 14.322 158 HD1 PHE 17 HD1 PHE 17 14.666 -1.758 15.967 159 HD2 PHE 17 HD2 PHE 17 13.642 -3.336 12.104 160 HE1 PHE 17 HE1 PHE 17 12.261 -1.425 16.467 161 HE2 PHE 17 HE2 PHE 17 11.238 -3.000 12.604 162 HZ PHE 17 HZ PHE 17 10.547 -2.044 14.786 Start of MODEL 24 1 H1 LYS 1 HT1 LYS 1 13.442 15.575 -4.854 2 H2 LYS 1 HT2 LYS 1 14.278 14.378 -5.722 3 H3 LYS 1 HT3 LYS 1 14.954 15.033 -4.307 4 HA LYS 1 HA LYS 1 14.141 13.132 -3.419 5 HB2 LYS 1 HB2 LYS 1 11.864 13.575 -2.471 6 HB3 LYS 1 HB1 LYS 1 12.982 14.923 -2.257 7 HG2 LYS 1 HG2 LYS 1 11.629 16.284 -3.430 8 HG3 LYS 1 HG1 LYS 1 11.650 15.170 -4.799 9 HD2 LYS 1 HD2 LYS 1 9.882 13.817 -3.706 10 HD3 LYS 1 HD1 LYS 1 9.832 14.980 -2.380 11 HE2 LYS 1 HE2 LYS 1 9.442 16.744 -4.267 12 HE3 LYS 1 HE1 LYS 1 8.986 15.349 -5.245 13 HZ1 LYS 1 HZ1 LYS 1 7.747 15.106 -2.753 14 HZ2 LYS 1 HZ2 LYS 1 7.018 15.354 -4.267 15 HZ3 LYS 1 HZ3 LYS 1 7.465 16.683 -3.308 16 H PHE 2 HN PHE 2 12.741 11.285 -3.538 17 HA PHE 2 HA PHE 2 10.728 10.942 -5.489 18 HB2 PHE 2 HB2 PHE 2 13.169 10.992 -6.712 19 HB3 PHE 2 HB1 PHE 2 13.001 9.274 -6.358 20 HD1 PHE 2 HD1 PHE 2 10.852 12.110 -7.571 21 HD2 PHE 2 HD2 PHE 2 11.947 7.975 -7.981 22 HE1 PHE 2 HE1 PHE 2 9.274 11.878 -9.471 23 HE2 PHE 2 HE2 PHE 2 10.369 7.745 -9.878 24 HZ PHE 2 HZ PHE 2 9.032 9.695 -10.623 25 H ARG 3 HN ARG 3 11.243 8.194 -6.083 26 HA ARG 3 HA ARG 3 10.393 7.028 -3.586 27 HB2 ARG 3 HB2 ARG 3 11.099 5.493 -6.082 28 HB3 ARG 3 HB1 ARG 3 9.919 5.086 -4.835 29 HG2 ARG 3 HG2 ARG 3 9.721 7.387 -6.799 30 HG3 ARG 3 HG1 ARG 3 8.757 5.911 -6.823 31 HD2 ARG 3 HD2 ARG 3 7.306 7.318 -5.695 32 HD3 ARG 3 HD1 ARG 3 8.194 6.632 -4.336 33 HE ARG 3 HE ARG 3 9.549 8.943 -5.217 34 HH11 ARG 3 HH21 ARG 3 6.584 7.959 -3.726 35 HH12 ARG 3 HH22 ARG 3 6.380 9.435 -2.843 36 HH21 ARG 3 HH11 ARG 3 9.286 10.879 -4.061 37 HH22 ARG 3 HH12 ARG 3 7.909 11.087 -3.033 38 H ARG 4 HN ARG 4 12.954 5.988 -5.845 39 HA ARG 4 HA ARG 4 14.977 4.960 -5.464 40 HB2 ARG 4 HB2 ARG 4 15.007 6.637 -2.948 41 HB3 ARG 4 HB1 ARG 4 16.398 5.997 -3.820 42 HG2 ARG 4 HG2 ARG 4 14.423 8.037 -4.882 43 HG3 ARG 4 HG1 ARG 4 16.073 8.372 -4.360 44 HD2 ARG 4 HD2 ARG 4 15.130 6.868 -6.784 45 HD3 ARG 4 HD1 ARG 4 16.309 8.169 -6.680 46 HE ARG 4 HE ARG 4 16.848 5.373 -6.413 47 HH11 ARG 4 HH21 ARG 4 17.714 8.520 -5.261 48 HH12 ARG 4 HH22 ARG 4 19.335 8.073 -4.849 49 HH21 ARG 4 HH11 ARG 4 18.973 4.781 -5.875 50 HH22 ARG 4 HH12 ARG 4 20.047 5.956 -5.194 51 H GLN 5 HN GLN 5 14.498 2.842 -5.109 52 HA GLN 5 HA GLN 5 13.598 1.964 -2.474 53 HB2 GLN 5 HB2 GLN 5 14.329 -0.035 -4.530 54 HB3 GLN 5 HB1 GLN 5 12.894 0.062 -3.510 55 HG2 GLN 5 HG2 GLN 5 13.473 1.664 -6.012 56 HG3 GLN 5 HG1 GLN 5 12.203 0.463 -5.787 57 HE21 GLN 5 HE21 GLN 5 12.936 3.813 -5.502 58 HE22 GLN 5 HE22 GLN 5 11.529 4.275 -4.672 59 H ARG 6 HN ARG 6 16.152 0.834 -4.695 60 HA ARG 6 HA ARG 6 18.146 -0.241 -4.211 61 HB2 ARG 6 HB2 ARG 6 18.429 2.097 -2.319 62 HB3 ARG 6 HB1 ARG 6 19.720 1.219 -3.140 63 HG2 ARG 6 HG2 ARG 6 17.565 2.875 -4.488 64 HG3 ARG 6 HG1 ARG 6 19.260 3.332 -4.307 65 HD2 ARG 6 HD2 ARG 6 19.709 1.030 -5.495 66 HD3 ARG 6 HD1 ARG 6 18.048 1.209 -6.050 67 HE ARG 6 HE ARG 6 19.109 3.605 -6.684 68 HH11 ARG 6 HH21 ARG 6 20.178 0.345 -7.136 69 HH12 ARG 6 HH22 ARG 6 21.055 0.688 -8.589 70 HH21 ARG 6 HH11 ARG 6 20.263 4.063 -8.587 71 HH22 ARG 6 HH12 ARG 6 21.104 2.793 -9.411 72 HA PRO 7 HA PRO 7 16.759 -2.003 -0.145 73 HB2 PRO 7 HB2 PRO 7 16.234 -4.524 -0.979 74 HB3 PRO 7 HB1 PRO 7 15.056 -3.208 -1.143 75 HG2 PRO 7 HG2 PRO 7 16.840 -4.413 -3.190 76 HG3 PRO 7 HG1 PRO 7 15.167 -3.851 -3.337 77 HD2 PRO 7 HD2 PRO 7 17.377 -2.400 -4.159 78 HD3 PRO 7 HD1 PRO 7 15.800 -1.687 -3.761 79 H ARG 8 HN ARG 8 19.314 -2.287 -2.217 80 HA ARG 8 HA ARG 8 20.665 -4.597 -1.288 81 HB2 ARG 8 HB2 ARG 8 22.051 -2.116 -2.281 82 HB3 ARG 8 HB1 ARG 8 22.528 -3.798 -2.491 83 HG2 ARG 8 HG2 ARG 8 20.201 -2.368 -3.800 84 HG3 ARG 8 HG1 ARG 8 21.615 -3.060 -4.593 85 HD2 ARG 8 HD2 ARG 8 19.289 -4.488 -3.320 86 HD3 ARG 8 HD1 ARG 8 19.942 -4.676 -4.944 87 HE ARG 8 HE ARG 8 21.818 -5.398 -2.875 88 HH11 ARG 8 HH21 ARG 8 19.152 -6.432 -4.822 89 HH12 ARG 8 HH22 ARG 8 19.561 -8.111 -4.729 90 HH21 ARG 8 HH11 ARG 8 22.362 -7.596 -2.752 91 HH22 ARG 8 HH12 ARG 8 21.376 -8.772 -3.557 92 H LEU 9 HN LEU 9 20.538 -1.258 -0.184 93 HA LEU 9 HA LEU 9 21.998 -2.069 2.252 94 HB2 LEU 9 HB2 LEU 9 23.100 0.154 2.266 95 HB3 LEU 9 HB1 LEU 9 23.568 -0.816 0.869 96 HG LEU 9 HG LEU 9 21.207 0.646 0.184 97 HD11 LEU 9 HD11 LEU 9 22.132 2.956 0.395 98 HD12 LEU 9 HD12 LEU 9 23.446 2.309 1.378 99 HD13 LEU 9 HD13 LEU 9 21.783 2.221 1.959 100 HD21 LEU 9 HD21 LEU 9 24.092 1.034 -0.675 101 HD22 LEU 9 HD22 LEU 9 22.656 1.512 -1.582 102 HD23 LEU 9 HD23 LEU 9 23.011 -0.197 -1.328 103 H SER 10 HN SER 10 19.187 -0.978 0.971 104 HA SER 10 HA SER 10 18.549 0.847 3.186 105 HB2 SER 10 HB2 SER 10 17.991 1.432 0.780 106 HB3 SER 10 HB1 SER 10 16.804 0.132 0.826 107 HG SER 10 HG SER 10 15.616 1.739 1.564 108 H HIS 11 HN HIS 11 18.675 -2.321 2.905 109 HA HIS 11 HA HIS 11 16.176 -2.771 4.427 110 HB2 HIS 11 HB2 HIS 11 15.810 -4.819 3.351 111 HB3 HIS 11 HB1 HIS 11 16.339 -3.770 2.035 112 HD2 HIS 11 HD2 HIS 11 19.629 -3.991 2.755 113 HE1 HIS 11 HE1 HIS 11 19.016 -8.106 2.031 114 HE2 HIS 11 HE2 HIS 11 20.771 -6.281 2.231 115 H LYS 12 HN LYS 12 19.467 -2.654 4.572 116 HA LYS 12 HA LYS 12 19.503 -4.391 6.944 117 HB2 LYS 12 HB2 LYS 12 20.436 -5.558 4.841 118 HB3 LYS 12 HB1 LYS 12 21.789 -4.433 4.983 119 HG2 LYS 12 HG2 LYS 12 22.213 -5.205 7.279 120 HG3 LYS 12 HG1 LYS 12 20.839 -6.308 7.171 121 HD2 LYS 12 HD2 LYS 12 22.524 -6.741 4.895 122 HD3 LYS 12 HD1 LYS 12 23.526 -6.777 6.345 123 HE2 LYS 12 HE2 LYS 12 22.583 -9.017 5.793 124 HE3 LYS 12 HE1 LYS 12 22.050 -8.433 7.370 125 HZ1 LYS 12 HZ1 LYS 12 20.252 -9.367 5.961 126 HZ2 LYS 12 HZ2 LYS 12 20.493 -8.090 4.867 127 HZ3 LYS 12 HZ3 LYS 12 19.975 -7.767 6.452 128 H GLY 13 HN GLY 13 19.256 -1.737 7.189 129 HA2 GLY 13 HA2 GLY 13 21.589 -0.988 8.640 130 HA3 GLY 13 HA1 GLY 13 21.495 -0.099 7.124 131 HA PRO 14 HA PRO 14 18.420 2.802 8.340 132 HB2 PRO 14 HB2 PRO 14 16.210 1.156 7.170 133 HB3 PRO 14 HB1 PRO 14 16.574 2.878 6.942 134 HG2 PRO 14 HG2 PRO 14 17.171 1.099 5.070 135 HG3 PRO 14 HG1 PRO 14 18.251 2.459 5.424 136 HD2 PRO 14 HD2 PRO 14 18.580 -0.427 6.104 137 HD3 PRO 14 HD1 PRO 14 19.817 0.804 5.765 138 H MET 15 HN MET 15 16.872 -0.404 8.612 139 HA MET 15 HA MET 15 15.752 -1.436 10.309 140 HB2 MET 15 HB2 MET 15 17.495 0.359 12.011 141 HB3 MET 15 HB1 MET 15 16.570 -1.013 12.613 142 HG2 MET 15 HG2 MET 15 17.989 -2.053 10.439 143 HG3 MET 15 HG1 MET 15 19.139 -0.979 11.232 144 HE1 MET 15 HE1 MET 15 16.419 -3.355 11.594 145 HE2 MET 15 HE2 MET 15 16.224 -3.219 13.339 146 HE3 MET 15 HE3 MET 15 16.985 -4.653 12.654 147 HA PRO 16 HA PRO 16 12.079 0.914 11.193 148 HB2 PRO 16 HB2 PRO 16 12.274 -0.232 13.951 149 HB3 PRO 16 HB1 PRO 16 10.881 -0.177 12.855 150 HG2 PRO 16 HG2 PRO 16 12.291 -2.402 13.251 151 HG3 PRO 16 HG1 PRO 16 11.572 -2.009 11.680 152 HD2 PRO 16 HD2 PRO 16 14.418 -1.981 12.493 153 HD3 PRO 16 HD1 PRO 16 13.698 -2.146 10.876 154 H PHE 17 HN PHE 17 14.602 0.805 13.663 155 HA PHE 17 HA PHE 17 13.892 3.171 15.037 156 HB2 PHE 17 HB2 PHE 17 16.744 2.485 15.006 157 HB3 PHE 17 HB1 PHE 17 15.635 2.624 16.369 158 HD1 PHE 17 HD1 PHE 17 13.561 0.705 15.906 159 HD2 PHE 17 HD2 PHE 17 17.748 0.378 15.003 160 HE1 PHE 17 HE1 PHE 17 13.392 -1.766 16.017 161 HE2 PHE 17 HE2 PHE 17 17.578 -2.092 15.112 162 HZ PHE 17 HZ PHE 17 15.400 -3.165 15.620 Start of MODEL 25 1 H1 LYS 1 HT1 LYS 1 7.939 -2.626 -12.551 2 H2 LYS 1 HT2 LYS 1 8.657 -1.639 -13.732 3 H3 LYS 1 HT3 LYS 1 6.966 -1.691 -13.577 4 HA LYS 1 HA LYS 1 8.902 -0.563 -11.633 5 HB2 LYS 1 HB2 LYS 1 7.491 0.522 -13.868 6 HB3 LYS 1 HB1 LYS 1 6.776 1.192 -12.402 7 HG2 LYS 1 HG2 LYS 1 9.754 1.148 -12.971 8 HG3 LYS 1 HG1 LYS 1 8.709 2.536 -13.271 9 HD2 LYS 1 HD2 LYS 1 8.757 3.131 -11.100 10 HD3 LYS 1 HD1 LYS 1 8.298 1.507 -10.590 11 HE2 LYS 1 HE2 LYS 1 10.654 0.777 -10.833 12 HE3 LYS 1 HE1 LYS 1 11.103 2.418 -11.299 13 HZ1 LYS 1 HZ1 LYS 1 9.985 1.532 -8.699 14 HZ2 LYS 1 HZ2 LYS 1 10.164 3.163 -9.139 15 HZ3 LYS 1 HZ3 LYS 1 11.531 2.166 -8.988 16 H PHE 2 HN PHE 2 8.295 -0.893 -9.596 17 HA PHE 2 HA PHE 2 5.419 -0.898 -8.946 18 HB2 PHE 2 HB2 PHE 2 6.477 -2.685 -7.135 19 HB3 PHE 2 HB1 PHE 2 5.564 -3.119 -8.579 20 HD1 PHE 2 HD1 PHE 2 6.868 -3.414 -10.781 21 HD2 PHE 2 HD2 PHE 2 8.739 -3.314 -6.916 22 HE1 PHE 2 HE1 PHE 2 8.879 -4.516 -11.726 23 HE2 PHE 2 HE2 PHE 2 10.750 -4.416 -7.861 24 HZ PHE 2 HZ PHE 2 10.820 -5.017 -10.266 25 H ARG 3 HN ARG 3 8.203 -1.588 -6.890 26 HA ARG 3 HA ARG 3 7.692 0.942 -5.438 27 HB2 ARG 3 HB2 ARG 3 8.590 -1.729 -4.332 28 HB3 ARG 3 HB1 ARG 3 8.400 -0.250 -3.392 29 HG2 ARG 3 HG2 ARG 3 6.180 -1.593 -4.970 30 HG3 ARG 3 HG1 ARG 3 6.413 -1.762 -3.231 31 HD2 ARG 3 HD2 ARG 3 4.980 0.009 -3.131 32 HD3 ARG 3 HD1 ARG 3 6.431 0.950 -3.457 33 HE ARG 3 HE ARG 3 5.325 0.137 -5.917 34 HH11 ARG 3 HH21 ARG 3 4.638 2.163 -3.195 35 HH12 ARG 3 HH22 ARG 3 3.704 3.301 -4.106 36 HH21 ARG 3 HH11 ARG 3 4.104 1.628 -7.116 37 HH22 ARG 3 HH12 ARG 3 3.401 3.000 -6.325 38 H ARG 4 HN ARG 4 10.200 -1.576 -5.797 39 HA ARG 4 HA ARG 4 12.504 -1.392 -5.700 40 HB2 ARG 4 HB2 ARG 4 11.845 0.835 -7.643 41 HB3 ARG 4 HB1 ARG 4 13.401 0.022 -7.499 42 HG2 ARG 4 HG2 ARG 4 11.039 -1.742 -7.876 43 HG3 ARG 4 HG1 ARG 4 11.496 -0.751 -9.259 44 HD2 ARG 4 HD2 ARG 4 12.581 -3.120 -8.933 45 HD3 ARG 4 HD1 ARG 4 13.572 -1.772 -9.480 46 HE ARG 4 HE ARG 4 13.885 -1.628 -6.810 47 HH11 ARG 4 HH21 ARG 4 14.015 -4.263 -9.049 48 HH12 ARG 4 HH22 ARG 4 15.149 -5.178 -8.116 49 HH21 ARG 4 HH11 ARG 4 15.367 -2.824 -5.579 50 HH22 ARG 4 HH12 ARG 4 15.917 -4.365 -6.153 51 H GLN 5 HN GLN 5 12.974 -0.737 -3.627 52 HA GLN 5 HA GLN 5 13.239 2.170 -3.166 53 HB2 GLN 5 HB2 GLN 5 13.067 1.669 -0.790 54 HB3 GLN 5 HB1 GLN 5 11.689 0.972 -1.643 55 HG2 GLN 5 HG2 GLN 5 13.072 -1.184 -1.789 56 HG3 GLN 5 HG1 GLN 5 14.138 -0.448 -0.593 57 HE21 GLN 5 HE21 GLN 5 10.615 -1.078 -1.087 58 HE22 GLN 5 HE22 GLN 5 10.303 -1.413 0.548 59 H ARG 6 HN ARG 6 15.047 -0.298 -4.168 60 HA ARG 6 HA ARG 6 17.281 -0.820 -4.119 61 HB2 ARG 6 HB2 ARG 6 17.136 2.100 -3.592 62 HB3 ARG 6 HB1 ARG 6 18.671 1.321 -3.220 63 HG2 ARG 6 HG2 ARG 6 18.681 2.118 -5.531 64 HG3 ARG 6 HG1 ARG 6 18.725 0.358 -5.505 65 HD2 ARG 6 HD2 ARG 6 15.988 1.350 -5.507 66 HD3 ARG 6 HD1 ARG 6 16.895 1.959 -6.886 67 HE ARG 6 HE ARG 6 17.145 -0.899 -6.385 68 HH11 ARG 6 HH21 ARG 6 15.536 1.680 -8.039 69 HH12 ARG 6 HH22 ARG 6 14.963 0.678 -9.329 70 HH21 ARG 6 HH11 ARG 6 16.400 -2.218 -8.076 71 HH22 ARG 6 HH12 ARG 6 15.451 -1.528 -9.351 72 HA PRO 7 HA PRO 7 17.091 -1.432 0.506 73 HB2 PRO 7 HB2 PRO 7 16.511 -4.080 0.524 74 HB3 PRO 7 HB1 PRO 7 15.257 -2.832 0.393 75 HG2 PRO 7 HG2 PRO 7 16.449 -4.542 -1.726 76 HG3 PRO 7 HG1 PRO 7 14.771 -4.020 -1.504 77 HD2 PRO 7 HD2 PRO 7 16.528 -2.848 -3.284 78 HD3 PRO 7 HD1 PRO 7 15.111 -2.027 -2.594 79 H ARG 8 HN ARG 8 18.700 -2.967 -2.151 80 HA ARG 8 HA ARG 8 20.446 -4.764 -1.079 81 HB2 ARG 8 HB2 ARG 8 21.118 -2.571 -3.057 82 HB3 ARG 8 HB1 ARG 8 22.091 -4.014 -2.775 83 HG2 ARG 8 HG2 ARG 8 20.838 -5.056 -4.333 84 HG3 ARG 8 HG1 ARG 8 19.492 -4.981 -3.196 85 HD2 ARG 8 HD2 ARG 8 18.914 -3.987 -5.397 86 HD3 ARG 8 HD1 ARG 8 18.811 -2.813 -4.087 87 HE ARG 8 HE ARG 8 21.382 -2.592 -5.104 88 HH11 ARG 8 HH21 ARG 8 18.129 -2.307 -6.253 89 HH12 ARG 8 HH22 ARG 8 18.512 -1.121 -7.455 90 HH21 ARG 8 HH11 ARG 8 21.890 -1.036 -6.678 91 HH22 ARG 8 HH12 ARG 8 20.640 -0.400 -7.695 92 H LEU 9 HN LEU 9 20.331 -1.346 -0.527 93 HA LEU 9 HA LEU 9 22.702 -1.555 1.237 94 HB2 LEU 9 HB2 LEU 9 22.945 0.935 0.817 95 HB3 LEU 9 HB1 LEU 9 23.311 -0.105 -0.560 96 HG LEU 9 HG LEU 9 20.483 0.550 -0.477 97 HD11 LEU 9 HD11 LEU 9 22.489 2.822 -0.509 98 HD12 LEU 9 HD12 LEU 9 21.122 2.617 0.586 99 HD13 LEU 9 HD13 LEU 9 20.841 2.974 -1.118 100 HD21 LEU 9 HD21 LEU 9 20.979 1.248 -2.802 101 HD22 LEU 9 HD22 LEU 9 21.701 -0.320 -2.439 102 HD23 LEU 9 HD23 LEU 9 22.707 1.129 -2.463 103 H SER 10 HN SER 10 19.412 -1.246 1.134 104 HA SER 10 HA SER 10 19.367 -0.037 3.821 105 HB2 SER 10 HB2 SER 10 17.683 0.743 1.448 106 HB3 SER 10 HB1 SER 10 17.155 1.042 3.101 107 HG SER 10 HG SER 10 18.975 2.362 1.601 108 H HIS 11 HN HIS 11 19.282 -2.792 2.921 109 HA HIS 11 HA HIS 11 16.605 -3.773 2.959 110 HB2 HIS 11 HB2 HIS 11 17.614 -5.955 3.168 111 HB3 HIS 11 HB1 HIS 11 18.596 -5.004 2.051 112 HD2 HIS 11 HD2 HIS 11 20.095 -3.346 4.708 113 HE1 HIS 11 HE1 HIS 11 21.694 -7.196 5.379 114 HE2 HIS 11 HE2 HIS 11 21.949 -4.728 5.920 115 H LYS 12 HN LYS 12 18.629 -2.521 5.378 116 HA LYS 12 HA LYS 12 16.731 -3.347 7.441 117 HB2 LYS 12 HB2 LYS 12 19.570 -4.239 7.295 118 HB3 LYS 12 HB1 LYS 12 18.944 -3.777 8.878 119 HG2 LYS 12 HG2 LYS 12 17.065 -5.348 8.603 120 HG3 LYS 12 HG1 LYS 12 17.679 -5.808 7.015 121 HD2 LYS 12 HD2 LYS 12 19.515 -6.933 7.898 122 HD3 LYS 12 HD1 LYS 12 19.495 -6.000 9.394 123 HE2 LYS 12 HE2 LYS 12 18.694 -8.387 9.640 124 HE3 LYS 12 HE1 LYS 12 17.542 -7.169 10.186 125 HZ1 LYS 12 HZ1 LYS 12 17.512 -8.707 7.657 126 HZ2 LYS 12 HZ2 LYS 12 16.578 -7.304 7.876 127 HZ3 LYS 12 HZ3 LYS 12 16.326 -8.660 8.869 128 H GLY 13 HN GLY 13 16.315 -1.007 7.071 129 HA2 GLY 13 HA2 GLY 13 17.643 0.551 9.090 130 HA3 GLY 13 HA1 GLY 13 18.025 1.100 7.462 131 HA PRO 14 HA PRO 14 14.297 3.305 6.699 132 HB2 PRO 14 HB2 PRO 14 13.097 0.974 5.249 133 HB3 PRO 14 HB1 PRO 14 13.207 2.676 4.751 134 HG2 PRO 14 HG2 PRO 14 14.837 0.849 3.735 135 HG3 PRO 14 HG1 PRO 14 15.407 2.484 4.110 136 HD2 PRO 14 HD2 PRO 14 15.952 -0.068 5.550 137 HD3 PRO 14 HD1 PRO 14 16.958 1.390 5.412 138 H MET 15 HN MET 15 11.931 3.386 7.163 139 HA MET 15 HA MET 15 10.180 3.091 8.599 140 HB2 MET 15 HB2 MET 15 10.962 0.327 7.814 141 HB3 MET 15 HB1 MET 15 9.822 0.506 9.144 142 HG2 MET 15 HG2 MET 15 8.234 1.605 7.807 143 HG3 MET 15 HG1 MET 15 9.426 2.041 6.584 144 HE1 MET 15 HE1 MET 15 10.038 -0.773 4.428 145 HE2 MET 15 HE2 MET 15 10.916 -1.067 5.926 146 HE3 MET 15 HE3 MET 15 10.724 0.581 5.337 147 HA PRO 16 HA PRO 16 11.474 3.265 12.822 148 HB2 PRO 16 HB2 PRO 16 9.416 1.148 13.348 149 HB3 PRO 16 HB1 PRO 16 9.720 2.660 14.226 150 HG2 PRO 16 HG2 PRO 16 7.698 2.411 12.516 151 HG3 PRO 16 HG1 PRO 16 8.597 3.929 12.686 152 HD2 PRO 16 HD2 PRO 16 8.612 1.988 10.455 153 HD3 PRO 16 HD1 PRO 16 9.033 3.714 10.456 154 H PHE 17 HN PHE 17 10.790 0.009 11.582 155 HA PHE 17 HA PHE 17 12.442 -1.395 13.397 156 HB2 PHE 17 HB2 PHE 17 12.195 -2.659 10.794 157 HB3 PHE 17 HB1 PHE 17 11.581 -3.189 12.356 158 HD1 PHE 17 HD2 PHE 17 9.666 -1.311 13.232 159 HD2 PHE 17 HD1 PHE 17 10.512 -2.505 9.191 160 HE1 PHE 17 HE2 PHE 17 7.375 -0.654 12.558 161 HE2 PHE 17 HE1 PHE 17 8.220 -1.845 8.518 162 HZ PHE 17 HZ PHE 17 6.650 -0.919 10.200 Start of MODEL 26 1 H1 LYS 1 HT1 LYS 1 18.243 13.567 -9.478 2 H2 LYS 1 HT2 LYS 1 17.522 15.051 -9.071 3 H3 LYS 1 HT3 LYS 1 17.109 14.272 -10.524 4 HA LYS 1 HA LYS 1 16.613 13.096 -7.848 5 HB2 LYS 1 HB2 LYS 1 14.241 13.778 -8.250 6 HB3 LYS 1 HB1 LYS 1 15.321 15.154 -8.030 7 HG2 LYS 1 HG2 LYS 1 14.763 15.943 -10.059 8 HG3 LYS 1 HG1 LYS 1 15.306 14.440 -10.805 9 HD2 LYS 1 HD2 LYS 1 13.098 13.413 -10.265 10 HD3 LYS 1 HD1 LYS 1 12.560 14.970 -9.636 11 HE2 LYS 1 HE2 LYS 1 11.811 14.686 -11.958 12 HE3 LYS 1 HE1 LYS 1 12.983 15.999 -11.850 13 HZ1 LYS 1 HZ1 LYS 1 14.148 14.932 -13.384 14 HZ2 LYS 1 HZ2 LYS 1 13.146 13.563 -13.301 15 HZ3 LYS 1 HZ3 LYS 1 14.467 13.718 -12.242 16 H PHE 2 HN PHE 2 15.178 11.280 -7.990 17 HA PHE 2 HA PHE 2 14.194 10.208 -10.409 18 HB2 PHE 2 HB2 PHE 2 16.910 9.911 -10.340 19 HB3 PHE 2 HB1 PHE 2 16.383 8.419 -9.566 20 HD1 PHE 2 HD2 PHE 2 15.366 10.587 -12.464 21 HD2 PHE 2 HD1 PHE 2 15.969 6.604 -10.969 22 HE1 PHE 2 HE2 PHE 2 14.750 9.661 -14.680 23 HE2 PHE 2 HE1 PHE 2 15.351 5.679 -13.184 24 HZ PHE 2 HZ PHE 2 14.741 7.207 -15.039 25 H ARG 3 HN ARG 3 14.402 7.476 -9.862 26 HA ARG 3 HA ARG 3 12.419 7.172 -7.849 27 HB2 ARG 3 HB2 ARG 3 14.157 4.964 -8.955 28 HB3 ARG 3 HB1 ARG 3 12.509 4.845 -8.335 29 HG2 ARG 3 HG2 ARG 3 13.363 6.346 -10.829 30 HG3 ARG 3 HG1 ARG 3 12.497 4.811 -10.792 31 HD2 ARG 3 HD2 ARG 3 10.716 6.268 -11.026 32 HD3 ARG 3 HD1 ARG 3 10.813 6.179 -9.269 33 HE ARG 3 HE ARG 3 12.483 8.270 -10.127 34 HH11 ARG 3 HH21 ARG 3 9.139 7.381 -10.049 35 HH12 ARG 3 HH22 ARG 3 8.566 9.012 -9.957 36 HH21 ARG 3 HH11 ARG 3 11.738 10.412 -10.008 37 HH22 ARG 3 HH12 ARG 3 10.038 10.728 -9.934 38 H ARG 4 HN ARG 4 15.850 6.195 -7.960 39 HA ARG 4 HA ARG 4 17.328 5.650 -6.284 40 HB2 ARG 4 HB2 ARG 4 15.686 7.578 -4.634 41 HB3 ARG 4 HB1 ARG 4 17.377 7.146 -4.400 42 HG2 ARG 4 HG2 ARG 4 16.224 8.609 -6.792 43 HG3 ARG 4 HG1 ARG 4 17.224 9.316 -5.524 44 HD2 ARG 4 HD2 ARG 4 18.005 7.389 -7.689 45 HD3 ARG 4 HD1 ARG 4 18.789 8.889 -7.209 46 HE ARG 4 HE ARG 4 19.313 6.293 -6.139 47 HH11 ARG 4 HH21 ARG 4 19.037 9.647 -5.325 48 HH12 ARG 4 HH22 ARG 4 20.140 9.555 -3.994 49 HH21 ARG 4 HH11 ARG 4 20.761 6.168 -4.396 50 HH22 ARG 4 HH12 ARG 4 21.115 7.586 -3.466 51 H GLN 5 HN GLN 5 16.463 3.486 -6.180 52 HA GLN 5 HA GLN 5 14.711 2.962 -3.869 53 HB2 GLN 5 HB2 GLN 5 15.502 0.754 -5.671 54 HB3 GLN 5 HB1 GLN 5 13.922 1.140 -4.989 55 HG2 GLN 5 HG2 GLN 5 13.972 3.184 -6.584 56 HG3 GLN 5 HG1 GLN 5 15.266 2.319 -7.414 57 HE21 GLN 5 HE21 GLN 5 12.019 2.818 -7.623 58 HE22 GLN 5 HE22 GLN 5 11.537 1.338 -8.302 59 H ARG 6 HN ARG 6 17.489 1.397 -5.469 60 HA ARG 6 HA ARG 6 19.146 0.055 -4.569 61 HB2 ARG 6 HB2 ARG 6 19.374 2.256 -2.528 62 HB3 ARG 6 HB1 ARG 6 20.662 1.297 -3.257 63 HG2 ARG 6 HG2 ARG 6 18.961 3.410 -4.603 64 HG3 ARG 6 HG1 ARG 6 20.703 3.452 -4.328 65 HD2 ARG 6 HD2 ARG 6 20.774 1.282 -5.735 66 HD3 ARG 6 HD1 ARG 6 19.151 1.728 -6.253 67 HE ARG 6 HE ARG 6 20.626 3.996 -6.672 68 HH11 ARG 6 HH21 ARG 6 20.884 0.666 -7.571 69 HH12 ARG 6 HH22 ARG 6 21.697 0.989 -9.066 70 HH21 ARG 6 HH11 ARG 6 21.695 4.429 -8.629 71 HH22 ARG 6 HH12 ARG 6 22.157 3.120 -9.665 72 HA PRO 7 HA PRO 7 16.645 -1.455 -0.961 73 HB2 PRO 7 HB2 PRO 7 15.962 -3.880 -1.942 74 HB3 PRO 7 HB1 PRO 7 15.063 -2.408 -2.358 75 HG2 PRO 7 HG2 PRO 7 17.085 -3.898 -3.945 76 HG3 PRO 7 HG1 PRO 7 15.591 -3.106 -4.473 77 HD2 PRO 7 HD2 PRO 7 18.121 -2.001 -4.724 78 HD3 PRO 7 HD1 PRO 7 16.612 -1.065 -4.705 79 H ARG 8 HN ARG 8 19.538 -2.150 -2.413 80 HA ARG 8 HA ARG 8 20.246 -4.606 -1.136 81 HB2 ARG 8 HB2 ARG 8 21.989 -2.421 -2.298 82 HB3 ARG 8 HB1 ARG 8 22.547 -4.027 -1.827 83 HG2 ARG 8 HG2 ARG 8 22.009 -4.729 -3.899 84 HG3 ARG 8 HG1 ARG 8 20.316 -4.486 -3.471 85 HD2 ARG 8 HD2 ARG 8 20.935 -3.262 -5.537 86 HD3 ARG 8 HD1 ARG 8 20.417 -2.174 -4.252 87 HE ARG 8 HE ARG 8 23.188 -2.407 -4.041 88 HH11 ARG 8 HH21 ARG 8 20.819 -1.321 -6.319 89 HH12 ARG 8 HH22 ARG 8 21.852 -0.129 -7.032 90 HH21 ARG 8 HH11 ARG 8 24.549 -0.846 -4.973 91 HH22 ARG 8 HH12 ARG 8 23.963 0.141 -6.271 92 H LEU 9 HN LEU 9 20.741 -1.179 -0.391 93 HA LEU 9 HA LEU 9 21.930 -1.935 2.201 94 HB2 LEU 9 HB2 LEU 9 22.607 0.459 2.316 95 HB3 LEU 9 HB1 LEU 9 23.273 -0.375 0.911 96 HG LEU 9 HG LEU 9 20.708 0.656 0.187 97 HD11 LEU 9 HD11 LEU 9 22.571 2.675 1.477 98 HD12 LEU 9 HD12 LEU 9 20.951 2.249 2.031 99 HD13 LEU 9 HD13 LEU 9 21.166 3.084 0.493 100 HD21 LEU 9 HD21 LEU 9 22.553 0.236 -1.364 101 HD22 LEU 9 HD22 LEU 9 23.544 1.448 -0.551 102 HD23 LEU 9 HD23 LEU 9 22.102 1.939 -1.441 103 H SER 10 HN SER 10 18.973 -1.305 0.940 104 HA SER 10 HA SER 10 18.001 0.377 3.127 105 HB2 SER 10 HB2 SER 10 17.276 0.257 0.518 106 HB3 SER 10 HB1 SER 10 16.078 -0.820 1.227 107 HG SER 10 HG SER 10 15.617 1.540 1.169 108 H HIS 11 HN HIS 11 18.984 -2.490 3.390 109 HA HIS 11 HA HIS 11 16.563 -3.586 4.696 110 HB2 HIS 11 HB2 HIS 11 17.212 -5.777 4.107 111 HB3 HIS 11 HB1 HIS 11 17.478 -4.831 2.642 112 HD2 HIS 11 HD2 HIS 11 20.434 -3.581 3.295 113 HE1 HIS 11 HE1 HIS 11 21.617 -7.574 3.988 114 HE2 HIS 11 HE2 HIS 11 22.453 -5.223 3.520 115 H LYS 12 HN LYS 12 19.815 -2.573 5.010 116 HA LYS 12 HA LYS 12 19.805 -3.435 7.826 117 HB2 LYS 12 HB2 LYS 12 21.958 -3.920 5.780 118 HB3 LYS 12 HB1 LYS 12 22.345 -3.805 7.497 119 HG2 LYS 12 HG2 LYS 12 20.070 -5.571 6.711 120 HG3 LYS 12 HG1 LYS 12 21.703 -6.140 6.365 121 HD2 LYS 12 HD2 LYS 12 22.341 -6.008 8.664 122 HD3 LYS 12 HD1 LYS 12 20.892 -5.093 9.084 123 HE2 LYS 12 HE2 LYS 12 20.728 -7.877 7.926 124 HE3 LYS 12 HE1 LYS 12 20.888 -7.602 9.661 125 HZ1 LYS 12 HZ1 LYS 12 18.818 -6.748 9.813 126 HZ2 LYS 12 HZ2 LYS 12 18.551 -7.719 8.446 127 HZ3 LYS 12 HZ3 LYS 12 18.851 -6.057 8.265 128 H GLY 13 HN GLY 13 19.028 -0.970 7.295 129 HA2 GLY 13 HA2 GLY 13 21.313 0.661 8.159 130 HA3 GLY 13 HA1 GLY 13 20.401 1.194 6.749 131 HA PRO 14 HA PRO 14 17.333 1.076 10.654 132 HB2 PRO 14 HB2 PRO 14 19.535 1.588 12.613 133 HB3 PRO 14 HB1 PRO 14 18.026 0.678 12.825 134 HG2 PRO 14 HG2 PRO 14 20.340 -0.575 12.503 135 HG3 PRO 14 HG1 PRO 14 18.848 -1.193 11.771 136 HD2 PRO 14 HD2 PRO 14 21.156 0.175 10.463 137 HD3 PRO 14 HD1 PRO 14 20.054 -1.059 9.810 138 H MET 15 HN MET 15 20.255 3.015 10.319 139 HA MET 15 HA MET 15 19.722 5.363 11.530 140 HB2 MET 15 HB2 MET 15 20.641 5.237 8.655 141 HB3 MET 15 HB1 MET 15 21.022 6.480 9.841 142 HG2 MET 15 HG2 MET 15 21.912 3.580 9.912 143 HG3 MET 15 HG1 MET 15 22.932 4.987 9.628 144 HE1 MET 15 HE1 MET 15 23.169 6.875 12.777 145 HE2 MET 15 HE2 MET 15 21.584 7.090 12.037 146 HE3 MET 15 HE3 MET 15 23.007 6.905 11.016 147 HA PRO 16 HA PRO 16 15.816 7.032 10.132 148 HB2 PRO 16 HB2 PRO 16 17.382 9.527 9.602 149 HB3 PRO 16 HB1 PRO 16 15.854 9.328 10.478 150 HG2 PRO 16 HG2 PRO 16 18.175 9.710 11.730 151 HG3 PRO 16 HG1 PRO 16 16.896 8.685 12.405 152 HD2 PRO 16 HD2 PRO 16 19.500 7.901 11.238 153 HD3 PRO 16 HD1 PRO 16 18.460 7.028 12.386 154 H PHE 17 HN PHE 17 18.759 7.698 8.314 155 HA PHE 17 HA PHE 17 17.567 8.391 5.850 156 HB2 PHE 17 HB2 PHE 17 20.182 7.039 5.746 157 HB3 PHE 17 HB1 PHE 17 19.708 8.626 5.141 158 HD1 PHE 17 HD2 PHE 17 18.701 10.022 7.480 159 HD2 PHE 17 HD1 PHE 17 22.025 7.319 7.157 160 HE1 PHE 17 HE2 PHE 17 19.759 11.085 9.454 161 HE2 PHE 17 HE1 PHE 17 23.081 8.381 9.132 162 HZ PHE 17 HZ PHE 17 21.948 10.264 10.281 Start of MODEL 27 1 H1 LYS 1 HT1 LYS 1 7.334 5.782 -0.082 2 H2 LYS 1 HT2 LYS 1 6.517 7.243 0.214 3 H3 LYS 1 HT3 LYS 1 7.871 7.216 -0.813 4 HA LYS 1 HA LYS 1 5.499 5.587 -1.442 5 HB2 LYS 1 HB2 LYS 1 4.703 7.509 -2.831 6 HB3 LYS 1 HB1 LYS 1 4.628 7.839 -1.100 7 HG2 LYS 1 HG2 LYS 1 5.986 9.612 -1.360 8 HG3 LYS 1 HG1 LYS 1 7.229 8.573 -2.057 9 HD2 LYS 1 HD2 LYS 1 6.172 8.771 -4.271 10 HD3 LYS 1 HD1 LYS 1 4.909 9.791 -3.583 11 HE2 LYS 1 HE2 LYS 1 7.872 10.436 -3.607 12 HE3 LYS 1 HE1 LYS 1 6.656 11.161 -4.658 13 HZ1 LYS 1 HZ1 LYS 1 6.968 11.444 -1.735 14 HZ2 LYS 1 HZ2 LYS 1 5.488 11.782 -2.498 15 HZ3 LYS 1 HZ3 LYS 1 6.881 12.661 -2.914 16 H PHE 2 HN PHE 2 5.439 6.442 -4.101 17 HA PHE 2 HA PHE 2 6.396 5.942 -6.125 18 HB2 PHE 2 HB2 PHE 2 8.185 7.646 -4.714 19 HB3 PHE 2 HB1 PHE 2 9.158 6.449 -5.562 20 HD1 PHE 2 HD2 PHE 2 7.950 5.866 -8.019 21 HD2 PHE 2 HD1 PHE 2 7.906 9.617 -5.925 22 HE1 PHE 2 HE2 PHE 2 7.562 7.053 -10.158 23 HE2 PHE 2 HE1 PHE 2 7.516 10.804 -8.066 24 HZ PHE 2 HZ PHE 2 7.343 9.524 -10.183 25 H ARG 3 HN ARG 3 8.869 4.896 -6.830 26 HA ARG 3 HA ARG 3 8.510 2.141 -6.191 27 HB2 ARG 3 HB2 ARG 3 10.766 3.570 -7.610 28 HB3 ARG 3 HB1 ARG 3 10.567 1.819 -7.539 29 HG2 ARG 3 HG2 ARG 3 8.561 1.880 -8.798 30 HG3 ARG 3 HG1 ARG 3 8.362 3.615 -8.548 31 HD2 ARG 3 HD2 ARG 3 10.789 2.557 -9.969 32 HD3 ARG 3 HD1 ARG 3 9.274 2.775 -10.841 33 HE ARG 3 HE ARG 3 9.845 5.137 -9.405 34 HH11 ARG 3 HH21 ARG 3 11.000 3.238 -12.057 35 HH12 ARG 3 HH22 ARG 3 11.667 4.589 -12.912 36 HH21 ARG 3 HH11 ARG 3 10.716 6.912 -10.522 37 HH22 ARG 3 HH12 ARG 3 11.506 6.668 -12.043 38 H ARG 4 HN ARG 4 11.340 4.258 -5.674 39 HA ARG 4 HA ARG 4 13.105 4.022 -4.199 40 HB2 ARG 4 HB2 ARG 4 10.722 3.705 -2.361 41 HB3 ARG 4 HB1 ARG 4 12.355 4.113 -1.838 42 HG2 ARG 4 HG2 ARG 4 11.194 5.785 -4.011 43 HG3 ARG 4 HG1 ARG 4 10.497 5.988 -2.404 44 HD2 ARG 4 HD2 ARG 4 12.597 7.410 -3.146 45 HD3 ARG 4 HD1 ARG 4 12.465 6.804 -1.499 46 HE ARG 4 HE ARG 4 13.795 4.804 -2.756 47 HH11 ARG 4 HH21 ARG 4 14.198 8.238 -2.626 48 HH12 ARG 4 HH22 ARG 4 15.914 8.181 -2.841 49 HH21 ARG 4 HH11 ARG 4 16.044 4.723 -3.045 50 HH22 ARG 4 HH12 ARG 4 16.960 6.192 -3.077 51 H GLN 5 HN GLN 5 13.328 1.810 -5.397 52 HA GLN 5 HA GLN 5 13.141 -0.379 -3.421 53 HB2 GLN 5 HB2 GLN 5 13.151 -1.897 -5.342 54 HB3 GLN 5 HB1 GLN 5 11.839 -0.726 -5.481 55 HG2 GLN 5 HG2 GLN 5 14.040 0.520 -6.690 56 HG3 GLN 5 HG1 GLN 5 14.106 -1.150 -7.248 57 HE21 GLN 5 HE21 GLN 5 11.189 -1.589 -7.147 58 HE22 GLN 5 HE22 GLN 5 10.521 -0.675 -8.412 59 H ARG 6 HN ARG 6 15.159 0.568 -2.523 60 HA ARG 6 HA ARG 6 17.495 -0.493 -3.974 61 HB2 ARG 6 HB2 ARG 6 16.964 2.216 -3.622 62 HB3 ARG 6 HB1 ARG 6 18.113 1.856 -2.342 63 HG2 ARG 6 HG2 ARG 6 19.481 2.406 -4.180 64 HG3 ARG 6 HG1 ARG 6 19.478 0.644 -4.194 65 HD2 ARG 6 HD2 ARG 6 18.963 1.051 -6.412 66 HD3 ARG 6 HD1 ARG 6 17.337 1.015 -5.737 67 HE ARG 6 HE ARG 6 17.949 3.619 -5.504 68 HH11 ARG 6 HH21 ARG 6 18.332 1.351 -8.090 69 HH12 ARG 6 HH22 ARG 6 18.173 2.539 -9.339 70 HH21 ARG 6 HH11 ARG 6 17.746 5.184 -7.137 71 HH22 ARG 6 HH12 ARG 6 17.842 4.708 -8.801 72 HA PRO 7 HA PRO 7 17.018 -1.694 0.639 73 HB2 PRO 7 HB2 PRO 7 16.631 -4.392 0.151 74 HB3 PRO 7 HB1 PRO 7 15.326 -3.224 0.442 75 HG2 PRO 7 HG2 PRO 7 16.339 -4.333 -2.127 76 HG3 PRO 7 HG1 PRO 7 14.678 -3.965 -1.630 77 HD2 PRO 7 HD2 PRO 7 16.069 -2.327 -3.286 78 HD3 PRO 7 HD1 PRO 7 14.886 -1.704 -2.112 79 H ARG 8 HN ARG 8 18.642 -2.995 -2.180 80 HA ARG 8 HA ARG 8 20.492 -4.746 -1.236 81 HB2 ARG 8 HB2 ARG 8 21.053 -2.441 -3.117 82 HB3 ARG 8 HB1 ARG 8 22.045 -3.891 -2.949 83 HG2 ARG 8 HG2 ARG 8 20.745 -4.835 -4.533 84 HG3 ARG 8 HG1 ARG 8 19.455 -4.869 -3.332 85 HD2 ARG 8 HD2 ARG 8 18.739 -3.740 -5.419 86 HD3 ARG 8 HD1 ARG 8 18.701 -2.650 -4.036 87 HE ARG 8 HE ARG 8 21.211 -2.359 -5.203 88 HH11 ARG 8 HH21 ARG 8 17.881 -1.947 -6.051 89 HH12 ARG 8 HH22 ARG 8 18.185 -0.669 -7.179 90 HH21 ARG 8 HH11 ARG 8 21.617 -0.686 -6.683 91 HH22 ARG 8 HH12 ARG 8 20.299 0.045 -7.536 92 H LEU 9 HN LEU 9 20.268 -1.363 -0.521 93 HA LEU 9 HA LEU 9 22.629 -1.606 1.248 94 HB2 LEU 9 HB2 LEU 9 23.179 0.734 0.778 95 HB3 LEU 9 HB1 LEU 9 23.189 -0.214 -0.710 96 HG LEU 9 HG LEU 9 20.535 0.678 -0.397 97 HD11 LEU 9 HD11 LEU 9 21.341 2.337 1.231 98 HD12 LEU 9 HD12 LEU 9 20.839 3.133 -0.260 99 HD13 LEU 9 HD13 LEU 9 22.553 2.893 0.077 100 HD21 LEU 9 HD21 LEU 9 22.822 1.635 -2.146 101 HD22 LEU 9 HD22 LEU 9 21.129 2.050 -2.418 102 HD23 LEU 9 HD23 LEU 9 21.656 0.370 -2.534 103 H SER 10 HN SER 10 19.390 -1.348 1.166 104 HA SER 10 HA SER 10 19.325 -0.007 3.780 105 HB2 SER 10 HB2 SER 10 18.492 1.307 1.505 106 HB3 SER 10 HB1 SER 10 16.995 0.615 2.120 107 HG SER 10 HG SER 10 17.216 1.740 3.957 108 H HIS 11 HN HIS 11 19.159 -2.796 2.850 109 HA HIS 11 HA HIS 11 16.441 -3.665 3.024 110 HB2 HIS 11 HB2 HIS 11 17.366 -5.896 3.115 111 HB3 HIS 11 HB1 HIS 11 18.281 -4.959 1.933 112 HD2 HIS 11 HD2 HIS 11 20.331 -3.432 4.066 113 HE1 HIS 11 HE1 HIS 11 21.395 -7.354 5.210 114 HE2 HIS 11 HE2 HIS 11 22.102 -4.917 5.282 115 H LYS 12 HN LYS 12 18.252 -2.200 5.288 116 HA LYS 12 HA LYS 12 16.649 -3.256 7.459 117 HB2 LYS 12 HB2 LYS 12 18.852 -4.676 7.137 118 HB3 LYS 12 HB1 LYS 12 19.595 -3.307 7.964 119 HG2 LYS 12 HG2 LYS 12 18.992 -4.599 9.790 120 HG3 LYS 12 HG1 LYS 12 17.536 -3.622 9.611 121 HD2 LYS 12 HD2 LYS 12 16.791 -5.550 7.981 122 HD3 LYS 12 HD1 LYS 12 17.988 -6.494 8.869 123 HE2 LYS 12 HE2 LYS 12 16.166 -6.876 10.225 124 HE3 LYS 12 HE1 LYS 12 16.745 -5.382 10.962 125 HZ1 LYS 12 HZ1 LYS 12 14.335 -5.874 9.501 126 HZ2 LYS 12 HZ2 LYS 12 15.191 -4.538 8.892 127 HZ3 LYS 12 HZ3 LYS 12 14.731 -4.583 10.528 128 H GLY 13 HN GLY 13 17.300 -0.706 5.975 129 HA2 GLY 13 HA2 GLY 13 17.624 0.955 8.374 130 HA3 GLY 13 HA1 GLY 13 18.725 1.235 7.028 131 HA PRO 14 HA PRO 14 14.092 2.061 5.448 132 HB2 PRO 14 HB2 PRO 14 13.109 2.827 8.168 133 HB3 PRO 14 HB1 PRO 14 12.236 2.055 6.829 134 HG2 PRO 14 HG2 PRO 14 13.040 0.646 8.926 135 HG3 PRO 14 HG1 PRO 14 13.101 -0.025 7.287 136 HD2 PRO 14 HD2 PRO 14 15.343 0.943 9.005 137 HD3 PRO 14 HD1 PRO 14 15.334 -0.339 7.774 138 H MET 15 HN MET 15 15.510 3.782 8.215 139 HA MET 15 HA MET 15 14.716 6.346 7.872 140 HB2 MET 15 HB2 MET 15 17.192 5.069 8.822 141 HB3 MET 15 HB1 MET 15 17.378 6.751 8.331 142 HG2 MET 15 HG2 MET 15 15.752 7.503 9.882 143 HG3 MET 15 HG1 MET 15 15.117 5.880 10.133 144 HE1 MET 15 HE1 MET 15 17.293 4.058 12.357 145 HE2 MET 15 HE2 MET 15 18.053 4.078 10.768 146 HE3 MET 15 HE3 MET 15 16.297 4.033 10.895 147 HA PRO 16 HA PRO 16 15.770 8.141 3.980 148 HB2 PRO 16 HB2 PRO 16 17.719 9.862 5.472 149 HB3 PRO 16 HB1 PRO 16 16.510 10.329 4.260 150 HG2 PRO 16 HG2 PRO 16 16.115 10.724 6.859 151 HG3 PRO 16 HG1 PRO 16 14.790 10.279 5.771 152 HD2 PRO 16 HD2 PRO 16 16.119 8.656 7.859 153 HD3 PRO 16 HD1 PRO 16 14.498 8.485 7.151 154 H PHE 17 HN PHE 17 18.502 7.523 6.152 155 HA PHE 17 HA PHE 17 20.458 7.316 4.090 156 HB2 PHE 17 HB2 PHE 17 21.106 5.866 6.515 157 HB3 PHE 17 HB1 PHE 17 21.873 7.296 5.830 158 HD1 PHE 17 HD1 PHE 17 20.069 9.429 5.901 159 HD2 PHE 17 HD2 PHE 17 20.357 6.181 8.698 160 HE1 PHE 17 HE1 PHE 17 19.012 10.838 7.647 161 HE2 PHE 17 HE2 PHE 17 19.299 7.588 10.441 162 HZ PHE 17 HZ PHE 17 18.626 9.916 9.917 Start of MODEL 28 1 H1 LYS 1 HT1 LYS 1 14.343 9.501 -13.876 2 H2 LYS 1 HT2 LYS 1 15.148 8.257 -14.707 3 H3 LYS 1 HT3 LYS 1 16.004 9.259 -13.635 4 HA LYS 1 HA LYS 1 14.705 6.843 -13.088 5 HB2 LYS 1 HB2 LYS 1 15.728 7.202 -10.872 6 HB3 LYS 1 HB1 LYS 1 16.860 7.602 -12.160 7 HG2 LYS 1 HG2 LYS 1 17.129 9.563 -11.047 8 HG3 LYS 1 HG1 LYS 1 15.596 10.007 -11.795 9 HD2 LYS 1 HD2 LYS 1 15.168 10.442 -9.540 10 HD3 LYS 1 HD1 LYS 1 14.539 8.805 -9.708 11 HE2 LYS 1 HE2 LYS 1 16.662 7.891 -8.850 12 HE3 LYS 1 HE1 LYS 1 17.313 9.524 -8.710 13 HZ1 LYS 1 HZ1 LYS 1 15.444 8.132 -7.008 14 HZ2 LYS 1 HZ2 LYS 1 14.995 9.728 -7.376 15 HZ3 LYS 1 HZ3 LYS 1 16.496 9.411 -6.647 16 H PHE 2 HN PHE 2 13.587 6.671 -10.804 17 HA PHE 2 HA PHE 2 11.486 8.736 -10.581 18 HB2 PHE 2 HB2 PHE 2 10.434 6.152 -9.909 19 HB3 PHE 2 HB1 PHE 2 9.880 7.282 -11.145 20 HD1 PHE 2 HD2 PHE 2 12.711 4.891 -10.534 21 HD2 PHE 2 HD1 PHE 2 9.965 6.583 -13.371 22 HE1 PHE 2 HE2 PHE 2 13.610 3.395 -12.298 23 HE2 PHE 2 HE1 PHE 2 10.863 5.089 -15.133 24 HZ PHE 2 HZ PHE 2 12.685 3.495 -14.598 25 H ARG 3 HN ARG 3 12.261 5.659 -8.954 26 HA ARG 3 HA ARG 3 12.731 7.151 -6.458 27 HB2 ARG 3 HB2 ARG 3 10.985 4.686 -6.636 28 HB3 ARG 3 HB1 ARG 3 11.321 5.646 -5.195 29 HG2 ARG 3 HG2 ARG 3 10.239 7.604 -6.258 30 HG3 ARG 3 HG1 ARG 3 9.876 6.621 -7.677 31 HD2 ARG 3 HD2 ARG 3 8.942 5.936 -4.880 32 HD3 ARG 3 HD1 ARG 3 7.964 6.825 -6.045 33 HE ARG 3 HE ARG 3 8.861 4.450 -7.265 34 HH11 ARG 3 HH21 ARG 3 6.799 5.549 -4.712 35 HH12 ARG 3 HH22 ARG 3 5.713 4.205 -4.826 36 HH21 ARG 3 HH11 ARG 3 7.441 2.685 -7.419 37 HH22 ARG 3 HH12 ARG 3 6.076 2.584 -6.357 38 H ARG 4 HN ARG 4 13.058 4.176 -8.316 39 HA ARG 4 HA ARG 4 14.459 2.354 -8.049 40 HB2 ARG 4 HB2 ARG 4 16.365 4.630 -7.445 41 HB3 ARG 4 HB1 ARG 4 16.830 3.008 -7.954 42 HG2 ARG 4 HG2 ARG 4 14.843 4.398 -9.674 43 HG3 ARG 4 HG1 ARG 4 16.479 5.052 -9.693 44 HD2 ARG 4 HD2 ARG 4 15.813 3.125 -11.354 45 HD3 ARG 4 HD1 ARG 4 17.395 3.112 -10.581 46 HE ARG 4 HE ARG 4 15.912 1.673 -8.845 47 HH11 ARG 4 HH21 ARG 4 16.265 1.594 -12.287 48 HH12 ARG 4 HH22 ARG 4 15.940 -0.102 -12.416 49 HH21 ARG 4 HH11 ARG 4 15.481 -0.548 -9.010 50 HH22 ARG 4 HH12 ARG 4 15.498 -1.314 -10.562 51 H GLN 5 HN GLN 5 13.238 1.746 -6.068 52 HA GLN 5 HA GLN 5 13.738 2.343 -3.473 53 HB2 GLN 5 HB2 GLN 5 13.593 -0.353 -3.248 54 HB3 GLN 5 HB1 GLN 5 12.192 0.680 -3.535 55 HG2 GLN 5 HG2 GLN 5 12.161 0.208 -5.841 56 HG3 GLN 5 HG1 GLN 5 13.827 -0.368 -5.839 57 HE21 GLN 5 HE21 GLN 5 13.983 -2.606 -5.938 58 HE22 GLN 5 HE22 GLN 5 12.822 -3.691 -5.341 59 H ARG 6 HN ARG 6 15.471 -0.340 -5.087 60 HA ARG 6 HA ARG 6 17.535 -1.266 -4.657 61 HB2 ARG 6 HB2 ARG 6 17.943 1.684 -4.600 62 HB3 ARG 6 HB1 ARG 6 19.273 0.658 -4.057 63 HG2 ARG 6 HG2 ARG 6 19.351 1.166 -6.512 64 HG3 ARG 6 HG1 ARG 6 19.265 -0.559 -6.156 65 HD2 ARG 6 HD2 ARG 6 17.065 -0.740 -6.879 66 HD3 ARG 6 HD1 ARG 6 16.711 0.954 -6.551 67 HE ARG 6 HE ARG 6 17.492 1.479 -8.672 68 HH11 ARG 6 HH21 ARG 6 18.392 -1.734 -7.761 69 HH12 ARG 6 HH22 ARG 6 18.985 -2.161 -9.331 70 HH21 ARG 6 HH11 ARG 6 18.272 0.929 -10.734 71 HH22 ARG 6 HH12 ARG 6 18.918 -0.654 -11.014 72 HA PRO 7 HA PRO 7 16.965 -0.995 -0.063 73 HB2 PRO 7 HB2 PRO 7 16.030 -3.495 0.363 74 HB3 PRO 7 HB1 PRO 7 14.973 -2.170 -0.160 75 HG2 PRO 7 HG2 PRO 7 16.136 -4.397 -1.745 76 HG3 PRO 7 HG1 PRO 7 14.532 -3.651 -1.848 77 HD2 PRO 7 HD2 PRO 7 16.645 -3.074 -3.554 78 HD3 PRO 7 HD1 PRO 7 15.256 -2.004 -3.270 79 H ARG 8 HN ARG 8 18.858 -2.688 -2.247 80 HA ARG 8 HA ARG 8 20.181 -4.651 -0.807 81 HB2 ARG 8 HB2 ARG 8 21.289 -2.698 -2.835 82 HB3 ARG 8 HB1 ARG 8 22.140 -4.135 -2.271 83 HG2 ARG 8 HG2 ARG 8 21.021 -5.395 -3.760 84 HG3 ARG 8 HG1 ARG 8 19.493 -4.917 -3.020 85 HD2 ARG 8 HD2 ARG 8 19.664 -4.356 -5.467 86 HD3 ARG 8 HD1 ARG 8 19.335 -2.968 -4.432 87 HE ARG 8 HE ARG 8 22.069 -3.015 -4.644 88 HH11 ARG 8 HH21 ARG 8 19.405 -3.001 -6.855 89 HH12 ARG 8 HH22 ARG 8 20.261 -2.145 -8.092 90 HH21 ARG 8 HH11 ARG 8 23.195 -1.892 -6.263 91 HH22 ARG 8 HH12 ARG 8 22.405 -1.517 -7.759 92 H LEU 9 HN LEU 9 20.388 -1.181 -0.536 93 HA LEU 9 HA LEU 9 22.651 -1.407 1.334 94 HB2 LEU 9 HB2 LEU 9 22.615 1.124 1.185 95 HB3 LEU 9 HB1 LEU 9 23.014 0.285 -0.314 96 HG LEU 9 HG LEU 9 20.145 0.608 -0.062 97 HD11 LEU 9 HD11 LEU 9 20.674 2.588 1.261 98 HD12 LEU 9 HD12 LEU 9 20.140 3.093 -0.341 99 HD13 LEU 9 HD13 LEU 9 21.857 3.110 0.063 100 HD21 LEU 9 HD21 LEU 9 20.461 1.650 -2.290 101 HD22 LEU 9 HD22 LEU 9 21.359 0.137 -2.156 102 HD23 LEU 9 HD23 LEU 9 22.204 1.680 -2.021 103 H SER 10 HN SER 10 19.263 -0.555 1.121 104 HA SER 10 HA SER 10 19.233 0.138 3.988 105 HB2 SER 10 HB2 SER 10 18.057 1.404 1.833 106 HB3 SER 10 HB1 SER 10 16.730 0.468 2.515 107 HG SER 10 HG SER 10 17.392 1.377 4.583 108 H HIS 11 HN HIS 11 19.432 -2.592 2.873 109 HA HIS 11 HA HIS 11 16.973 -3.957 3.012 110 HB2 HIS 11 HB2 HIS 11 18.293 -5.962 3.218 111 HB3 HIS 11 HB1 HIS 11 19.129 -4.873 2.110 112 HD2 HIS 11 HD2 HIS 11 20.442 -3.004 4.665 113 HE1 HIS 11 HE1 HIS 11 22.439 -6.622 5.526 114 HE2 HIS 11 HE2 HIS 11 22.430 -4.118 5.941 115 H LYS 12 HN LYS 12 18.529 -2.252 5.403 116 HA LYS 12 HA LYS 12 16.911 -3.537 7.470 117 HB2 LYS 12 HB2 LYS 12 19.388 -4.463 7.325 118 HB3 LYS 12 HB1 LYS 12 19.755 -2.969 8.189 119 HG2 LYS 12 HG2 LYS 12 19.304 -4.385 9.974 120 HG3 LYS 12 HG1 LYS 12 17.699 -3.711 9.687 121 HD2 LYS 12 HD2 LYS 12 17.507 -5.748 7.999 122 HD3 LYS 12 HD1 LYS 12 18.752 -6.439 9.041 123 HE2 LYS 12 HE2 LYS 12 16.843 -7.153 10.151 124 HE3 LYS 12 HE1 LYS 12 17.130 -5.617 10.970 125 HZ1 LYS 12 HZ1 LYS 12 15.585 -5.402 8.544 126 HZ2 LYS 12 HZ2 LYS 12 15.317 -4.707 10.071 127 HZ3 LYS 12 HZ3 LYS 12 14.828 -6.305 9.764 128 H GLY 13 HN GLY 13 16.421 -1.112 6.295 129 HA2 GLY 13 HA2 GLY 13 16.223 0.635 8.477 130 HA3 GLY 13 HA1 GLY 13 17.623 1.126 7.528 131 HA PRO 14 HA PRO 14 13.613 1.234 4.596 132 HB2 PRO 14 HB2 PRO 14 11.766 1.811 6.881 133 HB3 PRO 14 HB1 PRO 14 11.450 0.940 5.367 134 HG2 PRO 14 HG2 PRO 14 11.795 -0.369 7.645 135 HG3 PRO 14 HG1 PRO 14 12.436 -0.996 6.117 136 HD2 PRO 14 HD2 PRO 14 13.901 0.259 8.394 137 HD3 PRO 14 HD1 PRO 14 14.447 -0.984 7.246 138 H MET 15 HN MET 15 13.455 3.132 7.617 139 HA MET 15 HA MET 15 13.489 5.374 8.032 140 HB2 MET 15 HB2 MET 15 15.025 5.422 5.425 141 HB3 MET 15 HB1 MET 15 14.926 6.762 6.561 142 HG2 MET 15 HG2 MET 15 15.670 4.585 8.148 143 HG3 MET 15 HG1 MET 15 16.594 4.371 6.663 144 HE1 MET 15 HE1 MET 15 15.670 8.178 8.285 145 HE2 MET 15 HE2 MET 15 16.537 7.649 9.726 146 HE3 MET 15 HE3 MET 15 15.209 6.675 9.098 147 HA PRO 16 HA PRO 16 9.875 7.204 6.192 148 HB2 PRO 16 HB2 PRO 16 11.497 9.714 6.024 149 HB3 PRO 16 HB1 PRO 16 9.863 9.475 6.674 150 HG2 PRO 16 HG2 PRO 16 11.994 9.767 8.248 151 HG3 PRO 16 HG1 PRO 16 10.637 8.715 8.683 152 HD2 PRO 16 HD2 PRO 16 13.374 7.982 7.834 153 HD3 PRO 16 HD1 PRO 16 12.189 7.052 8.779 154 H PHE 17 HN PHE 17 13.022 8.056 4.832 155 HA PHE 17 HA PHE 17 12.139 8.833 2.265 156 HB2 PHE 17 HB2 PHE 17 14.803 7.606 2.420 157 HB3 PHE 17 HB1 PHE 17 14.337 9.224 1.898 158 HD1 PHE 17 HD2 PHE 17 13.031 10.438 4.140 159 HD2 PHE 17 HD1 PHE 17 16.378 7.743 4.138 160 HE1 PHE 17 HE2 PHE 17 13.768 11.351 6.323 161 HE2 PHE 17 HE1 PHE 17 17.113 8.657 6.322 162 HZ PHE 17 HZ PHE 17 15.808 10.460 7.415 Start of MODEL 29 1 H1 LYS 1 HT1 LYS 1 13.149 10.694 -11.012 2 H2 LYS 1 HT2 LYS 1 13.736 9.188 -10.490 3 H3 LYS 1 HT3 LYS 1 14.168 10.606 -9.658 4 HA LYS 1 HA LYS 1 12.524 9.509 -8.369 5 HB2 LYS 1 HB2 LYS 1 12.364 12.106 -9.179 6 HB3 LYS 1 HB1 LYS 1 10.783 11.518 -9.684 7 HG2 LYS 1 HG2 LYS 1 11.945 11.210 -6.893 8 HG3 LYS 1 HG1 LYS 1 10.757 12.422 -7.361 9 HD2 LYS 1 HD2 LYS 1 10.346 9.419 -7.551 10 HD3 LYS 1 HD1 LYS 1 9.689 10.456 -6.288 11 HE2 LYS 1 HE2 LYS 1 8.758 11.811 -8.392 12 HE3 LYS 1 HE1 LYS 1 8.892 10.228 -9.158 13 HZ1 LYS 1 HZ1 LYS 1 6.719 10.686 -8.059 14 HZ2 LYS 1 HZ2 LYS 1 7.527 10.677 -6.564 15 HZ3 LYS 1 HZ3 LYS 1 7.493 9.275 -7.524 16 H PHE 2 HN PHE 2 11.679 7.537 -8.811 17 HA PHE 2 HA PHE 2 9.267 7.424 -10.434 18 HB2 PHE 2 HB2 PHE 2 10.912 5.173 -11.177 19 HB3 PHE 2 HB1 PHE 2 10.116 6.358 -12.212 20 HD1 PHE 2 HD2 PHE 2 13.164 5.736 -10.163 21 HD2 PHE 2 HD1 PHE 2 11.336 8.131 -13.225 22 HE1 PHE 2 HE2 PHE 2 15.357 6.786 -10.650 23 HE2 PHE 2 HE1 PHE 2 13.529 9.181 -13.712 24 HZ PHE 2 HZ PHE 2 15.539 8.509 -12.425 25 H ARG 3 HN ARG 3 11.608 5.038 -9.184 26 HA ARG 3 HA ARG 3 9.578 4.128 -7.255 27 HB2 ARG 3 HB2 ARG 3 11.155 2.250 -9.027 28 HB3 ARG 3 HB1 ARG 3 9.911 1.812 -7.855 29 HG2 ARG 3 HG2 ARG 3 8.237 3.076 -9.157 30 HG3 ARG 3 HG1 ARG 3 9.479 3.508 -10.333 31 HD2 ARG 3 HD2 ARG 3 8.962 0.623 -9.653 32 HD3 ARG 3 HD1 ARG 3 7.951 1.456 -10.832 33 HE ARG 3 HE ARG 3 10.646 1.919 -11.499 34 HH11 ARG 3 HH21 ARG 3 8.335 -0.651 -11.301 35 HH12 ARG 3 HH22 ARG 3 9.060 -1.583 -12.567 36 HH21 ARG 3 HH11 ARG 3 11.601 0.701 -13.159 37 HH22 ARG 3 HH12 ARG 3 10.908 -0.819 -13.619 38 H ARG 4 HN ARG 4 12.936 3.810 -8.384 39 HA ARG 4 HA ARG 4 14.912 3.557 -7.242 40 HB2 ARG 4 HB2 ARG 4 13.393 4.750 -4.914 41 HB3 ARG 4 HB1 ARG 4 15.139 4.743 -5.150 42 HG2 ARG 4 HG2 ARG 4 13.109 6.150 -6.910 43 HG3 ARG 4 HG1 ARG 4 14.213 6.927 -5.776 44 HD2 ARG 4 HD2 ARG 4 14.822 5.588 -8.390 45 HD3 ARG 4 HD1 ARG 4 15.363 7.152 -7.796 46 HE ARG 4 HE ARG 4 16.660 4.628 -7.371 47 HH11 ARG 4 HH21 ARG 4 15.975 7.726 -5.983 48 HH12 ARG 4 HH22 ARG 4 17.395 7.748 -4.993 49 HH21 ARG 4 HH11 ARG 4 18.526 4.655 -6.077 50 HH22 ARG 4 HH12 ARG 4 18.838 6.010 -5.044 51 H GLN 5 HN GLN 5 14.518 1.239 -7.402 52 HA GLN 5 HA GLN 5 13.757 -0.029 -4.852 53 HB2 GLN 5 HB2 GLN 5 13.584 -2.104 -6.177 54 HB3 GLN 5 HB1 GLN 5 12.555 -0.831 -6.832 55 HG2 GLN 5 HG2 GLN 5 14.905 -0.376 -8.170 56 HG3 GLN 5 HG1 GLN 5 14.917 -2.132 -8.021 57 HE21 GLN 5 HE21 GLN 5 12.906 0.595 -9.192 58 HE22 GLN 5 HE22 GLN 5 12.027 -0.333 -10.308 59 H ARG 6 HN ARG 6 15.908 0.808 -4.076 60 HA ARG 6 HA ARG 6 18.046 -1.126 -4.750 61 HB2 ARG 6 HB2 ARG 6 18.457 1.741 -3.881 62 HB3 ARG 6 HB1 ARG 6 19.695 0.602 -4.404 63 HG2 ARG 6 HG2 ARG 6 17.399 1.528 -6.158 64 HG3 ARG 6 HG1 ARG 6 19.007 2.246 -6.183 65 HD2 ARG 6 HD2 ARG 6 19.860 -0.168 -6.586 66 HD3 ARG 6 HD1 ARG 6 18.188 -0.542 -6.993 67 HE ARG 6 HE ARG 6 18.653 1.608 -8.533 68 HH11 ARG 6 HH21 ARG 6 20.461 -1.274 -7.910 69 HH12 ARG 6 HH22 ARG 6 21.208 -1.310 -9.472 70 HH21 ARG 6 HH11 ARG 6 19.631 1.571 -10.584 71 HH22 ARG 6 HH12 ARG 6 20.737 0.301 -10.986 72 HA PRO 7 HA PRO 7 16.846 -0.983 -0.144 73 HB2 PRO 7 HB2 PRO 7 16.082 -3.636 -0.016 74 HB3 PRO 7 HB1 PRO 7 14.961 -2.283 -0.263 75 HG2 PRO 7 HG2 PRO 7 16.127 -4.163 -2.253 76 HG3 PRO 7 HG1 PRO 7 14.497 -3.474 -2.168 77 HD2 PRO 7 HD2 PRO 7 16.368 -2.529 -3.899 78 HD3 PRO 7 HD1 PRO 7 15.139 -1.476 -3.160 79 H ARG 8 HN ARG 8 18.757 -2.856 -2.302 80 HA ARG 8 HA ARG 8 20.118 -4.679 -0.800 81 HB2 ARG 8 HB2 ARG 8 21.596 -2.767 -2.601 82 HB3 ARG 8 HB1 ARG 8 21.924 -4.475 -2.315 83 HG2 ARG 8 HG2 ARG 8 19.599 -3.271 -3.837 84 HG3 ARG 8 HG1 ARG 8 20.857 -4.339 -4.460 85 HD2 ARG 8 HD2 ARG 8 18.590 -5.018 -2.587 86 HD3 ARG 8 HD1 ARG 8 18.984 -5.752 -4.140 87 HE ARG 8 HE ARG 8 21.142 -6.109 -2.334 88 HH11 ARG 8 HH21 ARG 8 17.901 -7.137 -2.977 89 HH12 ARG 8 HH22 ARG 8 18.110 -8.701 -2.264 90 HH21 ARG 8 HH11 ARG 8 21.423 -8.158 -1.397 91 HH22 ARG 8 HH12 ARG 8 20.103 -9.279 -1.369 92 H LEU 9 HN LEU 9 20.267 -1.209 -0.568 93 HA LEU 9 HA LEU 9 22.478 -1.378 1.372 94 HB2 LEU 9 HB2 LEU 9 22.426 1.148 1.179 95 HB3 LEU 9 HB1 LEU 9 22.873 0.288 -0.294 96 HG LEU 9 HG LEU 9 19.996 0.589 -0.130 97 HD11 LEU 9 HD11 LEU 9 19.946 3.056 -0.414 98 HD12 LEU 9 HD12 LEU 9 21.665 3.121 -0.029 99 HD13 LEU 9 HD13 LEU 9 20.507 2.592 1.192 100 HD21 LEU 9 HD21 LEU 9 22.103 1.650 -2.042 101 HD22 LEU 9 HD22 LEU 9 20.370 1.608 -2.362 102 HD23 LEU 9 HD23 LEU 9 21.270 0.103 -2.182 103 H SER 10 HN SER 10 19.074 -0.686 1.085 104 HA SER 10 HA SER 10 18.970 0.213 3.887 105 HB2 SER 10 HB2 SER 10 17.475 0.860 1.505 106 HB3 SER 10 HB1 SER 10 16.391 0.286 2.769 107 HG SER 10 HG SER 10 18.219 2.441 2.816 108 H HIS 11 HN HIS 11 19.250 -2.613 2.680 109 HA HIS 11 HA HIS 11 16.962 -4.128 3.147 110 HB2 HIS 11 HB2 HIS 11 18.411 -6.019 3.276 111 HB3 HIS 11 HB1 HIS 11 19.164 -4.890 2.148 112 HD2 HIS 11 HD2 HIS 11 20.434 -2.942 4.660 113 HE1 HIS 11 HE1 HIS 11 22.634 -6.446 5.499 114 HE2 HIS 11 HE2 HIS 11 22.506 -3.941 5.896 115 H LYS 12 HN LYS 12 18.817 -2.343 5.352 116 HA LYS 12 HA LYS 12 17.295 -3.459 7.588 117 HB2 LYS 12 HB2 LYS 12 20.269 -3.607 7.295 118 HB3 LYS 12 HB1 LYS 12 19.590 -3.316 8.896 119 HG2 LYS 12 HG2 LYS 12 18.188 -5.330 8.680 120 HG3 LYS 12 HG1 LYS 12 18.847 -5.621 7.070 121 HD2 LYS 12 HD2 LYS 12 21.124 -5.784 8.060 122 HD3 LYS 12 HD1 LYS 12 20.416 -5.587 9.664 123 HE2 LYS 12 HE2 LYS 12 20.700 -7.953 9.297 124 HE3 LYS 12 HE1 LYS 12 18.974 -7.605 9.178 125 HZ1 LYS 12 HZ1 LYS 12 19.240 -8.787 7.281 126 HZ2 LYS 12 HZ2 LYS 12 20.872 -8.355 7.090 127 HZ3 LYS 12 HZ3 LYS 12 19.646 -7.260 6.665 128 H GLY 13 HN GLY 13 16.360 -1.268 7.031 129 HA2 GLY 13 HA2 GLY 13 17.370 0.665 8.918 130 HA3 GLY 13 HA1 GLY 13 17.552 1.176 7.243 131 HA PRO 14 HA PRO 14 12.736 0.380 8.146 132 HB2 PRO 14 HB2 PRO 14 12.978 1.075 11.045 133 HB3 PRO 14 HB1 PRO 14 11.873 -0.060 10.246 134 HG2 PRO 14 HG2 PRO 14 13.975 -0.933 11.606 135 HG3 PRO 14 HG1 PRO 14 13.461 -1.715 10.101 136 HD2 PRO 14 HD2 PRO 14 15.806 0.072 10.586 137 HD3 PRO 14 HD1 PRO 14 15.630 -1.277 9.440 138 H MET 15 HN MET 15 14.548 2.691 10.164 139 HA MET 15 HA MET 15 14.472 4.961 10.363 140 HB2 MET 15 HB2 MET 15 13.379 4.759 7.547 141 HB3 MET 15 HB1 MET 15 13.929 6.247 8.306 142 HG2 MET 15 HG2 MET 15 16.032 4.447 8.725 143 HG3 MET 15 HG1 MET 15 15.491 4.113 7.081 144 HE1 MET 15 HE1 MET 15 17.190 7.761 9.028 145 HE2 MET 15 HE2 MET 15 16.024 6.600 9.658 146 HE3 MET 15 HE3 MET 15 15.457 8.016 8.776 147 HA PRO 16 HA PRO 16 10.522 6.090 12.073 148 HB2 PRO 16 HB2 PRO 16 10.903 8.700 10.658 149 HB3 PRO 16 HB1 PRO 16 10.462 8.394 12.348 150 HG2 PRO 16 HG2 PRO 16 12.914 9.148 11.633 151 HG3 PRO 16 HG1 PRO 16 12.626 8.035 12.981 152 HD2 PRO 16 HD2 PRO 16 13.762 7.477 10.306 153 HD3 PRO 16 HD1 PRO 16 13.951 6.583 11.831 154 H PHE 17 HN PHE 17 11.196 7.067 8.742 155 HA PHE 17 HA PHE 17 8.530 7.337 7.864 156 HB2 PHE 17 HB2 PHE 17 10.474 6.424 5.864 157 HB3 PHE 17 HB1 PHE 17 9.494 7.889 5.895 158 HD1 PHE 17 HD2 PHE 17 10.239 9.284 8.288 159 HD2 PHE 17 HD1 PHE 17 12.728 6.986 5.647 160 HE1 PHE 17 HE2 PHE 17 12.217 10.588 9.017 161 HE2 PHE 17 HE1 PHE 17 14.706 8.289 6.378 162 HZ PHE 17 HZ PHE 17 14.451 10.091 8.063 Start of MODEL 30 1 H1 LYS 1 HT1 LYS 1 8.187 -0.258 -12.906 2 H2 LYS 1 HT2 LYS 1 6.901 0.357 -11.982 3 H3 LYS 1 HT3 LYS 1 7.657 -1.097 -11.531 4 HA LYS 1 HA LYS 1 8.982 0.051 -10.206 5 HB2 LYS 1 HB2 LYS 1 10.500 -0.146 -12.134 6 HB3 LYS 1 HB1 LYS 1 9.861 1.358 -12.799 7 HG2 LYS 1 HG2 LYS 1 10.739 1.606 -10.009 8 HG3 LYS 1 HG1 LYS 1 12.042 1.168 -11.115 9 HD2 LYS 1 HD2 LYS 1 11.503 3.067 -12.558 10 HD3 LYS 1 HD1 LYS 1 10.131 3.486 -11.531 11 HE2 LYS 1 HE2 LYS 1 11.708 3.803 -9.622 12 HE3 LYS 1 HE1 LYS 1 13.053 3.496 -10.720 13 HZ1 LYS 1 HZ1 LYS 1 11.862 5.355 -12.101 14 HZ2 LYS 1 HZ2 LYS 1 12.930 5.751 -10.842 15 HZ3 LYS 1 HZ3 LYS 1 11.252 5.802 -10.584 16 H PHE 2 HN PHE 2 9.158 1.967 -8.996 17 HA PHE 2 HA PHE 2 7.464 4.218 -9.897 18 HB2 PHE 2 HB2 PHE 2 7.434 4.131 -7.068 19 HB3 PHE 2 HB1 PHE 2 6.086 3.869 -8.173 20 HD1 PHE 2 HD1 PHE 2 6.028 1.473 -9.316 21 HD2 PHE 2 HD2 PHE 2 8.065 2.390 -5.646 22 HE1 PHE 2 HE1 PHE 2 5.968 -0.924 -8.684 23 HE2 PHE 2 HE2 PHE 2 8.004 -0.007 -5.014 24 HZ PHE 2 HZ PHE 2 6.956 -1.665 -6.535 25 H ARG 3 HN ARG 3 9.644 3.468 -7.165 26 HA ARG 3 HA ARG 3 11.137 5.941 -7.804 27 HB2 ARG 3 HB2 ARG 3 10.465 4.826 -5.075 28 HB3 ARG 3 HB1 ARG 3 11.492 6.228 -5.378 29 HG2 ARG 3 HG2 ARG 3 9.657 7.440 -6.381 30 HG3 ARG 3 HG1 ARG 3 8.625 6.010 -6.329 31 HD2 ARG 3 HD2 ARG 3 9.734 6.645 -3.709 32 HD3 ARG 3 HD1 ARG 3 8.801 7.986 -4.368 33 HE ARG 3 HE ARG 3 7.329 5.613 -4.736 34 HH11 ARG 3 HH21 ARG 3 8.507 7.686 -2.227 35 HH12 ARG 3 HH22 ARG 3 7.215 7.323 -1.134 36 HH21 ARG 3 HH11 ARG 3 5.632 5.135 -3.306 37 HH22 ARG 3 HH12 ARG 3 5.588 5.880 -1.744 38 H ARG 4 HN ARG 4 11.257 2.625 -6.626 39 HA ARG 4 HA ARG 4 13.019 1.201 -6.231 40 HB2 ARG 4 HB2 ARG 4 13.122 2.104 -8.829 41 HB3 ARG 4 HB1 ARG 4 14.755 2.426 -8.254 42 HG2 ARG 4 HG2 ARG 4 14.842 0.202 -9.067 43 HG3 ARG 4 HG1 ARG 4 14.727 0.035 -7.317 44 HD2 ARG 4 HD2 ARG 4 12.852 -0.819 -9.389 45 HD3 ARG 4 HD1 ARG 4 12.974 -1.331 -7.710 46 HE ARG 4 HE ARG 4 11.859 1.248 -7.770 47 HH11 ARG 4 HH21 ARG 4 11.161 -2.008 -8.706 48 HH12 ARG 4 HH22 ARG 4 9.447 -1.832 -8.542 49 HH21 ARG 4 HH11 ARG 4 9.611 1.488 -7.555 50 HH22 ARG 4 HH12 ARG 4 8.569 0.146 -7.894 51 H GLN 5 HN GLN 5 13.856 1.638 -4.278 52 HA GLN 5 HA GLN 5 15.872 3.781 -4.051 53 HB2 GLN 5 HB2 GLN 5 15.554 3.560 -1.622 54 HB3 GLN 5 HB1 GLN 5 14.019 3.870 -2.433 55 HG2 GLN 5 HG2 GLN 5 13.770 1.293 -2.504 56 HG3 GLN 5 HG1 GLN 5 15.044 1.277 -1.286 57 HE21 GLN 5 HE21 GLN 5 11.894 2.934 -1.914 58 HE22 GLN 5 HE22 GLN 5 11.417 2.944 -0.285 59 H ARG 6 HN ARG 6 15.737 0.570 -4.710 60 HA ARG 6 HA ARG 6 17.217 -1.181 -4.563 61 HB2 ARG 6 HB2 ARG 6 18.838 1.281 -4.694 62 HB3 ARG 6 HB1 ARG 6 19.690 -0.131 -4.073 63 HG2 ARG 6 HG2 ARG 6 19.906 0.003 -6.521 64 HG3 ARG 6 HG1 ARG 6 18.990 -1.430 -6.055 65 HD2 ARG 6 HD2 ARG 6 17.266 0.892 -6.406 66 HD3 ARG 6 HD1 ARG 6 18.173 0.523 -7.868 67 HE ARG 6 HE ARG 6 16.148 -1.154 -6.606 68 HH11 ARG 6 HH21 ARG 6 18.738 -0.847 -8.881 69 HH12 ARG 6 HH22 ARG 6 18.242 -2.204 -9.834 70 HH21 ARG 6 HH11 ARG 6 15.490 -2.931 -7.855 71 HH22 ARG 6 HH12 ARG 6 16.405 -3.385 -9.254 72 HA PRO 7 HA PRO 7 16.869 -1.036 0.091 73 HB2 PRO 7 HB2 PRO 7 16.217 -3.882 -0.484 74 HB3 PRO 7 HB1 PRO 7 15.391 -2.728 0.579 75 HG2 PRO 7 HG2 PRO 7 14.363 -3.453 -1.772 76 HG3 PRO 7 HG1 PRO 7 14.180 -1.808 -1.136 77 HD2 PRO 7 HD2 PRO 7 15.969 -2.796 -3.319 78 HD3 PRO 7 HD1 PRO 7 15.159 -1.222 -3.147 79 H ARG 8 HN ARG 8 18.651 -2.856 -2.231 80 HA ARG 8 HA ARG 8 20.164 -4.655 -0.863 81 HB2 ARG 8 HB2 ARG 8 21.464 -2.670 -2.724 82 HB3 ARG 8 HB1 ARG 8 21.858 -4.373 -2.493 83 HG2 ARG 8 HG2 ARG 8 19.400 -3.215 -3.829 84 HG3 ARG 8 HG1 ARG 8 20.642 -4.235 -4.556 85 HD2 ARG 8 HD2 ARG 8 18.534 -5.011 -2.542 86 HD3 ARG 8 HD1 ARG 8 18.835 -5.707 -4.131 87 HE ARG 8 HE ARG 8 21.129 -6.029 -2.495 88 HH11 ARG 8 HH21 ARG 8 17.880 -7.144 -2.915 89 HH12 ARG 8 HH22 ARG 8 18.185 -8.710 -2.243 90 HH21 ARG 8 HH11 ARG 8 21.536 -8.081 -1.614 91 HH22 ARG 8 HH12 ARG 8 20.254 -9.241 -1.506 92 H LEU 9 HN LEU 9 20.231 -1.191 -0.572 93 HA LEU 9 HA LEU 9 22.557 -1.333 1.235 94 HB2 LEU 9 HB2 LEU 9 22.450 1.195 1.059 95 HB3 LEU 9 HB1 LEU 9 22.847 0.348 -0.436 96 HG LEU 9 HG LEU 9 19.971 0.613 -0.117 97 HD11 LEU 9 HD11 LEU 9 20.482 2.643 1.120 98 HD12 LEU 9 HD12 LEU 9 19.935 3.093 -0.496 99 HD13 LEU 9 HD13 LEU 9 21.654 3.136 -0.103 100 HD21 LEU 9 HD21 LEU 9 21.952 1.656 -2.170 101 HD22 LEU 9 HD22 LEU 9 20.203 1.575 -2.387 102 HD23 LEU 9 HD23 LEU 9 21.141 0.090 -2.226 103 H SER 10 HN SER 10 19.144 -0.584 1.090 104 HA SER 10 HA SER 10 19.161 0.124 3.956 105 HB2 SER 10 HB2 SER 10 17.976 1.434 1.860 106 HB3 SER 10 HB1 SER 10 16.649 0.450 2.469 107 HG SER 10 HG SER 10 17.956 2.589 3.607 108 H HIS 11 HN HIS 11 19.389 -2.597 2.923 109 HA HIS 11 HA HIS 11 16.908 -3.960 3.084 110 HB2 HIS 11 HB2 HIS 11 18.233 -5.973 3.226 111 HB3 HIS 11 HB1 HIS 11 19.015 -4.879 2.085 112 HD2 HIS 11 HD2 HIS 11 20.571 -3.000 4.399 113 HE1 HIS 11 HE1 HIS 11 22.394 -6.655 5.469 114 HE2 HIS 11 HE2 HIS 11 22.553 -4.129 5.670 115 H LYS 12 HN LYS 12 18.429 -2.215 5.411 116 HA LYS 12 HA LYS 12 16.962 -3.579 7.535 117 HB2 LYS 12 HB2 LYS 12 19.416 -4.455 7.349 118 HB3 LYS 12 HB1 LYS 12 19.836 -2.901 8.071 119 HG2 LYS 12 HG2 LYS 12 19.516 -4.129 9.999 120 HG3 LYS 12 HG1 LYS 12 17.864 -3.566 9.743 121 HD2 LYS 12 HD2 LYS 12 17.678 -5.748 8.264 122 HD3 LYS 12 HD1 LYS 12 19.032 -6.284 9.260 123 HE2 LYS 12 HE2 LYS 12 17.080 -7.010 10.416 124 HE3 LYS 12 HE1 LYS 12 17.630 -5.577 11.285 125 HZ1 LYS 12 HZ1 LYS 12 16.061 -4.389 9.591 126 HZ2 LYS 12 HZ2 LYS 12 15.434 -5.091 11.006 127 HZ3 LYS 12 HZ3 LYS 12 15.312 -5.908 9.521 128 H GLY 13 HN GLY 13 16.543 -1.097 6.222 129 HA2 GLY 13 HA2 GLY 13 16.535 0.654 8.532 130 HA3 GLY 13 HA1 GLY 13 17.535 1.220 7.198 131 HA PRO 14 HA PRO 14 12.861 0.739 5.586 132 HB2 PRO 14 HB2 PRO 14 11.692 1.292 8.284 133 HB3 PRO 14 HB1 PRO 14 11.065 0.280 6.967 134 HG2 PRO 14 HG2 PRO 14 12.196 -0.809 9.104 135 HG3 PRO 14 HG1 PRO 14 12.444 -1.484 7.484 136 HD2 PRO 14 HD2 PRO 14 14.337 0.090 9.173 137 HD3 PRO 14 HD1 PRO 14 14.678 -1.185 7.982 138 H MET 15 HN MET 15 13.473 2.821 8.419 139 HA MET 15 HA MET 15 13.391 5.079 8.720 140 HB2 MET 15 HB2 MET 15 13.930 5.089 5.742 141 HB3 MET 15 HB1 MET 15 14.068 6.493 6.793 142 HG2 MET 15 HG2 MET 15 15.557 4.517 8.099 143 HG3 MET 15 HG1 MET 15 15.940 4.293 6.394 144 HE1 MET 15 HE1 MET 15 15.189 6.616 9.075 145 HE2 MET 15 HE2 MET 15 15.180 8.094 8.115 146 HE3 MET 15 HE3 MET 15 16.540 7.754 9.184 147 HA PRO 16 HA PRO 16 9.178 6.411 8.194 148 HB2 PRO 16 HB2 PRO 16 10.343 9.051 7.401 149 HB3 PRO 16 HB1 PRO 16 9.067 8.698 8.581 150 HG2 PRO 16 HG2 PRO 16 11.556 9.303 9.316 151 HG3 PRO 16 HG1 PRO 16 10.559 8.151 10.221 152 HD2 PRO 16 HD2 PRO 16 12.910 7.639 8.501 153 HD3 PRO 16 HD1 PRO 16 12.234 6.662 9.823 154 H PHE 17 HN PHE 17 11.546 7.484 5.801 155 HA PHE 17 HA PHE 17 9.759 7.999 3.680 156 HB2 PHE 17 HB2 PHE 17 12.429 7.030 2.934 157 HB3 PHE 17 HB1 PHE 17 11.640 8.560 2.556 158 HD1 PHE 17 HD1 PHE 17 11.059 9.786 5.087 159 HD2 PHE 17 HD2 PHE 17 14.480 7.439 3.971 160 HE1 PHE 17 HE1 PHE 17 12.402 10.908 6.843 161 HE2 PHE 17 HE2 PHE 17 15.821 8.559 5.728 162 HZ PHE 17 HZ PHE 17 14.784 10.295 7.164 Start of MODEL 31 1 H1 LYS 1 HT1 LYS 1 16.825 10.602 -11.360 2 H2 LYS 1 HT2 LYS 1 17.649 10.646 -9.874 3 H3 LYS 1 HT3 LYS 1 17.477 12.063 -10.796 4 HA LYS 1 HA LYS 1 15.884 11.375 -8.746 5 HB2 LYS 1 HB2 LYS 1 16.084 13.594 -9.829 6 HB3 LYS 1 HB1 LYS 1 15.139 13.001 -11.197 7 HG2 LYS 1 HG2 LYS 1 13.786 12.429 -8.698 8 HG3 LYS 1 HG1 LYS 1 14.137 14.152 -8.835 9 HD2 LYS 1 HD2 LYS 1 12.840 12.525 -11.038 10 HD3 LYS 1 HD1 LYS 1 11.932 13.467 -9.855 11 HE2 LYS 1 HE2 LYS 1 14.053 15.073 -10.992 12 HE3 LYS 1 HE1 LYS 1 13.042 14.402 -12.271 13 HZ1 LYS 1 HZ1 LYS 1 11.096 15.176 -10.903 14 HZ2 LYS 1 HZ2 LYS 1 12.031 16.402 -11.618 15 HZ3 LYS 1 HZ3 LYS 1 12.201 16.055 -9.964 16 H PHE 2 HN PHE 2 14.606 9.657 -8.451 17 HA PHE 2 HA PHE 2 12.381 9.141 -10.163 18 HB2 PHE 2 HB2 PHE 2 14.640 8.001 -11.146 19 HB3 PHE 2 HB1 PHE 2 14.070 6.717 -10.080 20 HD1 PHE 2 HD1 PHE 2 12.777 9.128 -12.648 21 HD2 PHE 2 HD2 PHE 2 12.452 5.227 -10.878 22 HE1 PHE 2 HE1 PHE 2 11.050 8.514 -14.318 23 HE2 PHE 2 HE2 PHE 2 10.726 4.613 -12.548 24 HZ PHE 2 HZ PHE 2 10.024 6.257 -14.269 25 H ARG 3 HN ARG 3 12.152 6.348 -9.466 26 HA ARG 3 HA ARG 3 10.856 6.545 -6.989 27 HB2 ARG 3 HB2 ARG 3 11.950 4.069 -8.343 28 HB3 ARG 3 HB1 ARG 3 10.736 4.096 -7.063 29 HG2 ARG 3 HG2 ARG 3 9.183 5.305 -8.473 30 HG3 ARG 3 HG1 ARG 3 10.409 5.506 -9.725 31 HD2 ARG 3 HD2 ARG 3 9.682 2.748 -8.790 32 HD3 ARG 3 HD1 ARG 3 8.639 3.578 -9.943 33 HE ARG 3 HE ARG 3 11.302 3.755 -10.852 34 HH11 ARG 3 HH21 ARG 3 8.786 1.441 -10.309 35 HH12 ARG 3 HH22 ARG 3 9.312 0.372 -11.565 36 HH21 ARG 3 HH11 ARG 3 11.996 2.358 -12.501 37 HH22 ARG 3 HH12 ARG 3 11.128 0.891 -12.806 38 H ARG 4 HN ARG 4 14.173 5.804 -7.802 39 HA ARG 4 HA ARG 4 15.966 5.130 -6.500 40 HB2 ARG 4 HB2 ARG 4 14.734 7.217 -4.688 41 HB3 ARG 4 HB1 ARG 4 16.422 6.709 -4.699 42 HG2 ARG 4 HG2 ARG 4 15.245 7.682 -7.276 43 HG3 ARG 4 HG1 ARG 4 15.608 8.877 -6.036 44 HD2 ARG 4 HD2 ARG 4 17.538 8.619 -7.496 45 HD3 ARG 4 HD1 ARG 4 17.931 7.991 -5.903 46 HE ARG 4 HE ARG 4 18.074 5.856 -6.827 47 HH11 ARG 4 HH21 ARG 4 16.596 8.087 -9.024 48 HH12 ARG 4 HH22 ARG 4 16.654 7.005 -10.373 49 HH21 ARG 4 HH11 ARG 4 18.156 4.435 -8.594 50 HH22 ARG 4 HH12 ARG 4 17.534 4.938 -10.130 51 H GLN 5 HN GLN 5 15.396 2.999 -5.977 52 HA GLN 5 HA GLN 5 14.104 2.607 -3.352 53 HB2 GLN 5 HB2 GLN 5 14.658 0.290 -5.110 54 HB3 GLN 5 HB1 GLN 5 13.228 0.656 -4.145 55 HG2 GLN 5 HG2 GLN 5 12.854 2.575 -5.870 56 HG3 GLN 5 HG1 GLN 5 13.969 1.657 -6.883 57 HE21 GLN 5 HE21 GLN 5 10.742 2.084 -6.436 58 HE22 GLN 5 HE22 GLN 5 10.177 0.538 -6.853 59 H ARG 6 HN ARG 6 16.572 0.939 -5.315 60 HA ARG 6 HA ARG 6 18.424 -0.267 -4.635 61 HB2 ARG 6 HB2 ARG 6 18.984 2.158 -2.939 62 HB3 ARG 6 HB1 ARG 6 20.132 1.134 -3.806 63 HG2 ARG 6 HG2 ARG 6 18.120 3.058 -5.001 64 HG3 ARG 6 HG1 ARG 6 19.879 3.153 -5.094 65 HD2 ARG 6 HD2 ARG 6 19.742 0.835 -6.237 66 HD3 ARG 6 HD1 ARG 6 18.032 1.198 -6.457 67 HE ARG 6 HE ARG 6 19.305 3.420 -7.420 68 HH11 ARG 6 HH21 ARG 6 19.514 0.011 -7.973 69 HH12 ARG 6 HH22 ARG 6 19.999 0.169 -9.628 70 HH21 ARG 6 HH11 ARG 6 19.942 3.636 -9.590 71 HH22 ARG 6 HH12 ARG 6 20.241 2.222 -10.543 72 HA PRO 7 HA PRO 7 16.746 -1.367 -0.443 73 HB2 PRO 7 HB2 PRO 7 15.978 -3.906 -0.985 74 HB3 PRO 7 HB1 PRO 7 14.951 -2.507 -1.354 75 HG2 PRO 7 HG2 PRO 7 16.655 -4.130 -3.168 76 HG3 PRO 7 HG1 PRO 7 15.053 -3.427 -3.447 77 HD2 PRO 7 HD2 PRO 7 17.419 -2.315 -4.354 78 HD3 PRO 7 HD1 PRO 7 15.916 -1.403 -4.098 79 H ARG 8 HN ARG 8 19.227 -2.377 -2.480 80 HA ARG 8 HA ARG 8 20.324 -4.620 -1.254 81 HB2 ARG 8 HB2 ARG 8 22.002 -2.344 -2.300 82 HB3 ARG 8 HB1 ARG 8 22.350 -4.071 -2.346 83 HG2 ARG 8 HG2 ARG 8 20.264 -2.566 -3.945 84 HG3 ARG 8 HG1 ARG 8 21.655 -3.457 -4.561 85 HD2 ARG 8 HD2 ARG 8 19.132 -4.553 -3.324 86 HD3 ARG 8 HD1 ARG 8 19.828 -4.919 -4.899 87 HE ARG 8 HE ARG 8 21.605 -5.650 -2.783 88 HH11 ARG 8 HH21 ARG 8 18.726 -6.566 -4.471 89 HH12 ARG 8 HH22 ARG 8 18.917 -8.257 -4.156 90 HH21 ARG 8 HH11 ARG 8 21.861 -7.867 -2.368 91 HH22 ARG 8 HH12 ARG 8 20.690 -8.995 -2.966 92 H LEU 9 HN LEU 9 20.782 -1.183 -0.478 93 HA LEU 9 HA LEU 9 22.182 -1.971 1.999 94 HB2 LEU 9 HB2 LEU 9 22.867 0.447 2.059 95 HB3 LEU 9 HB1 LEU 9 23.484 -0.446 0.669 96 HG LEU 9 HG LEU 9 20.862 0.679 0.114 97 HD11 LEU 9 HD11 LEU 9 21.693 3.060 0.024 98 HD12 LEU 9 HD12 LEU 9 23.086 2.549 0.978 99 HD13 LEU 9 HD13 LEU 9 21.463 2.441 1.659 100 HD21 LEU 9 HD21 LEU 9 23.605 1.150 -1.099 101 HD22 LEU 9 HD22 LEU 9 22.059 1.527 -1.858 102 HD23 LEU 9 HD23 LEU 9 22.507 -0.151 -1.556 103 H SER 10 HN SER 10 19.162 -1.129 0.911 104 HA SER 10 HA SER 10 18.438 0.385 3.323 105 HB2 SER 10 HB2 SER 10 17.602 0.539 0.657 106 HB3 SER 10 HB1 SER 10 16.244 -0.179 1.517 107 HG SER 10 HG SER 10 15.936 1.913 1.890 108 H HIS 11 HN HIS 11 19.107 -2.538 3.218 109 HA HIS 11 HA HIS 11 16.528 -3.662 4.121 110 HB2 HIS 11 HB2 HIS 11 17.392 -5.819 3.617 111 HB3 HIS 11 HB1 HIS 11 17.837 -4.794 2.252 112 HD2 HIS 11 HD2 HIS 11 20.612 -3.519 3.023 113 HE1 HIS 11 HE1 HIS 11 21.825 -7.299 4.463 114 HE2 HIS 11 HE2 HIS 11 22.638 -5.007 3.732 115 H LYS 12 HN LYS 12 18.654 -1.944 5.556 116 HA LYS 12 HA LYS 12 18.423 -3.247 8.092 117 HB2 LYS 12 HB2 LYS 12 20.672 -3.971 6.521 118 HB3 LYS 12 HB1 LYS 12 21.254 -2.920 7.813 119 HG2 LYS 12 HG2 LYS 12 20.103 -4.315 9.483 120 HG3 LYS 12 HG1 LYS 12 19.497 -5.362 8.198 121 HD2 LYS 12 HD2 LYS 12 21.989 -5.643 7.538 122 HD3 LYS 12 HD1 LYS 12 22.337 -5.003 9.145 123 HE2 LYS 12 HE2 LYS 12 22.270 -7.428 9.281 124 HE3 LYS 12 HE1 LYS 12 20.854 -6.781 10.111 125 HZ1 LYS 12 HZ1 LYS 12 20.776 -7.574 7.263 126 HZ2 LYS 12 HZ2 LYS 12 19.473 -7.324 8.324 127 HZ3 LYS 12 HZ3 LYS 12 20.475 -8.684 8.509 128 H GLY 13 HN GLY 13 20.726 -1.050 6.465 129 HA2 GLY 13 HA2 GLY 13 20.836 1.292 6.710 130 HA3 GLY 13 HA1 GLY 13 19.743 1.180 8.086 131 HA PRO 14 HA PRO 14 24.243 -0.379 9.505 132 HB2 PRO 14 HB2 PRO 14 25.652 1.376 7.534 133 HB3 PRO 14 HB1 PRO 14 26.139 -0.199 8.192 134 HG2 PRO 14 HG2 PRO 14 25.159 0.009 5.736 135 HG3 PRO 14 HG1 PRO 14 24.757 -1.369 6.775 136 HD2 PRO 14 HD2 PRO 14 23.058 0.960 6.002 137 HD3 PRO 14 HD1 PRO 14 22.583 -0.713 6.370 138 H MET 15 HN MET 15 24.152 2.884 8.052 139 HA MET 15 HA MET 15 24.369 4.972 8.940 140 HB2 MET 15 HB2 MET 15 23.264 3.600 11.400 141 HB3 MET 15 HB1 MET 15 23.374 5.343 11.182 142 HG2 MET 15 HG2 MET 15 22.108 4.452 8.855 143 HG3 MET 15 HG1 MET 15 21.398 3.469 10.133 144 HE1 MET 15 HE1 MET 15 21.433 7.896 9.412 145 HE2 MET 15 HE2 MET 15 22.700 6.705 9.127 146 HE3 MET 15 HE3 MET 15 22.582 7.496 10.697 147 HA PRO 16 HA PRO 16 28.438 5.345 10.703 148 HB2 PRO 16 HB2 PRO 16 27.222 7.378 12.532 149 HB3 PRO 16 HB1 PRO 16 28.691 7.494 11.545 150 HG2 PRO 16 HG2 PRO 16 26.411 8.683 10.848 151 HG3 PRO 16 HG1 PRO 16 27.528 8.010 9.649 152 HD2 PRO 16 HD2 PRO 16 24.873 7.015 10.495 153 HD3 PRO 16 HD1 PRO 16 25.762 6.738 8.981 154 H PHE 17 HN PHE 17 25.682 5.385 12.915 155 HA PHE 17 HA PHE 17 27.040 4.569 15.251 156 HB2 PHE 17 HB2 PHE 17 24.248 3.697 14.990 157 HB3 PHE 17 HB1 PHE 17 24.994 4.737 16.202 158 HD1 PHE 17 HD1 PHE 17 26.089 6.963 14.755 159 HD2 PHE 17 HD2 PHE 17 22.450 4.808 14.002 160 HE1 PHE 17 HE1 PHE 17 25.145 8.955 13.622 161 HE2 PHE 17 HE2 PHE 17 21.507 6.800 12.867 162 HZ PHE 17 HZ PHE 17 22.853 8.873 12.677 Start of MODEL 32 1 H1 LYS 1 HT1 LYS 1 9.701 -1.216 -4.122 2 H2 LYS 1 HT2 LYS 1 9.512 0.472 -4.091 3 H3 LYS 1 HT3 LYS 1 9.886 -0.371 -2.663 4 HA LYS 1 HA LYS 1 11.991 0.195 -3.086 5 HB2 LYS 1 HB2 LYS 1 13.115 -1.365 -4.693 6 HB3 LYS 1 HB1 LYS 1 12.054 -2.190 -3.548 7 HG2 LYS 1 HG2 LYS 1 10.811 -3.008 -5.233 8 HG3 LYS 1 HG1 LYS 1 10.531 -1.380 -5.853 9 HD2 LYS 1 HD2 LYS 1 12.727 -1.460 -7.006 10 HD3 LYS 1 HD1 LYS 1 12.951 -3.113 -6.433 11 HE2 LYS 1 HE2 LYS 1 11.761 -3.879 -8.180 12 HE3 LYS 1 HE1 LYS 1 10.366 -2.948 -7.635 13 HZ1 LYS 1 HZ1 LYS 1 12.574 -1.934 -9.343 14 HZ2 LYS 1 HZ2 LYS 1 11.247 -1.021 -8.802 15 HZ3 LYS 1 HZ3 LYS 1 11.009 -2.319 -9.870 16 H PHE 2 HN PHE 2 13.516 1.277 -4.450 17 HA PHE 2 HA PHE 2 13.009 2.002 -7.133 18 HB2 PHE 2 HB2 PHE 2 11.314 3.378 -5.498 19 HB3 PHE 2 HB1 PHE 2 12.691 4.474 -5.542 20 HD1 PHE 2 HD2 PHE 2 10.766 2.281 -7.911 21 HD2 PHE 2 HD1 PHE 2 12.720 6.050 -7.259 22 HE1 PHE 2 HE2 PHE 2 10.093 3.024 -10.180 23 HE2 PHE 2 HE1 PHE 2 12.049 6.792 -9.527 24 HZ PHE 2 HZ PHE 2 10.735 5.278 -10.988 25 H ARG 3 HN ARG 3 14.140 4.698 -6.879 26 HA ARG 3 HA ARG 3 16.913 3.911 -6.683 27 HB2 ARG 3 HB2 ARG 3 15.910 6.720 -7.099 28 HB3 ARG 3 HB1 ARG 3 17.424 6.003 -7.646 29 HG2 ARG 3 HG2 ARG 3 14.653 5.257 -8.626 30 HG3 ARG 3 HG1 ARG 3 15.850 6.193 -9.521 31 HD2 ARG 3 HD2 ARG 3 16.299 4.103 -10.381 32 HD3 ARG 3 HD1 ARG 3 17.376 4.077 -8.988 33 HE ARG 3 HE ARG 3 14.940 3.092 -8.091 34 HH11 ARG 3 HH21 ARG 3 17.308 2.318 -10.494 35 HH12 ARG 3 HH22 ARG 3 17.000 0.616 -10.445 36 HH21 ARG 3 HH11 ARG 3 14.531 0.860 -8.025 37 HH22 ARG 3 HH12 ARG 3 15.429 -0.211 -9.048 38 H ARG 4 HN ARG 4 14.783 6.194 -4.957 39 HA ARG 4 HA ARG 4 16.813 7.012 -3.117 40 HB2 ARG 4 HB2 ARG 4 14.008 7.619 -3.613 41 HB3 ARG 4 HB1 ARG 4 14.368 7.511 -1.892 42 HG2 ARG 4 HG2 ARG 4 14.722 9.808 -2.738 43 HG3 ARG 4 HG1 ARG 4 16.227 9.095 -2.159 44 HD2 ARG 4 HD2 ARG 4 16.014 10.308 -4.561 45 HD3 ARG 4 HD1 ARG 4 17.145 9.003 -4.249 46 HE ARG 4 HE ARG 4 15.792 7.563 -5.513 47 HH11 ARG 4 HH21 ARG 4 14.295 10.641 -4.979 48 HH12 ARG 4 HH22 ARG 4 13.071 10.405 -6.179 49 HH21 ARG 4 HH11 ARG 4 14.192 7.256 -7.095 50 HH22 ARG 4 HH12 ARG 4 13.010 8.491 -7.375 51 H GLN 5 HN GLN 5 15.344 4.103 -3.460 52 HA GLN 5 HA GLN 5 15.290 3.544 -0.559 53 HB2 GLN 5 HB2 GLN 5 14.330 1.524 -2.505 54 HB3 GLN 5 HB1 GLN 5 13.667 1.983 -0.937 55 HG2 GLN 5 HG2 GLN 5 13.106 4.242 -2.135 56 HG3 GLN 5 HG1 GLN 5 13.287 3.293 -3.611 57 HE21 GLN 5 HE21 GLN 5 11.903 2.346 -0.422 58 HE22 GLN 5 HE22 GLN 5 10.384 1.918 -1.046 59 H ARG 6 HN ARG 6 16.060 1.742 -3.540 60 HA ARG 6 HA ARG 6 17.670 0.174 -3.978 61 HB2 ARG 6 HB2 ARG 6 18.982 2.481 -2.760 62 HB3 ARG 6 HB1 ARG 6 19.903 0.995 -2.547 63 HG2 ARG 6 HG2 ARG 6 20.520 2.107 -4.655 64 HG3 ARG 6 HG1 ARG 6 19.759 0.546 -4.967 65 HD2 ARG 6 HD2 ARG 6 17.758 2.629 -4.789 66 HD3 ARG 6 HD1 ARG 6 18.974 3.045 -5.992 67 HE ARG 6 HE ARG 6 17.112 0.804 -6.103 68 HH11 ARG 6 HH21 ARG 6 19.985 2.323 -7.294 69 HH12 ARG 6 HH22 ARG 6 19.964 1.485 -8.809 70 HH21 ARG 6 HH11 ARG 6 17.078 -0.296 -8.088 71 HH22 ARG 6 HH12 ARG 6 18.319 0.002 -9.259 72 HA PRO 7 HA PRO 7 16.673 -2.004 0.028 73 HB2 PRO 7 HB2 PRO 7 16.549 -4.232 -1.949 74 HB3 PRO 7 HB1 PRO 7 15.424 -3.818 -0.641 75 HG2 PRO 7 HG2 PRO 7 14.835 -3.337 -3.193 76 HG3 PRO 7 HG1 PRO 7 14.332 -2.240 -1.896 77 HD2 PRO 7 HD2 PRO 7 16.515 -1.899 -3.909 78 HD3 PRO 7 HD1 PRO 7 15.475 -0.673 -3.152 79 H ARG 8 HN ARG 8 18.975 -2.488 -2.538 80 HA ARG 8 HA ARG 8 20.509 -4.602 -1.580 81 HB2 ARG 8 HB2 ARG 8 21.401 -2.096 -3.023 82 HB3 ARG 8 HB1 ARG 8 22.394 -3.538 -2.813 83 HG2 ARG 8 HG2 ARG 8 21.426 -4.466 -4.617 84 HG3 ARG 8 HG1 ARG 8 19.857 -4.378 -3.816 85 HD2 ARG 8 HD2 ARG 8 19.933 -3.177 -6.020 86 HD3 ARG 8 HD1 ARG 8 19.473 -2.149 -4.666 87 HE ARG 8 HE ARG 8 22.201 -1.866 -4.854 88 HH11 ARG 8 HH21 ARG 8 19.491 -1.499 -6.974 89 HH12 ARG 8 HH22 ARG 8 20.229 -0.256 -7.926 90 HH21 ARG 8 HH11 ARG 8 23.177 -0.237 -6.099 91 HH22 ARG 8 HH12 ARG 8 22.315 0.459 -7.430 92 H LEU 9 HN LEU 9 20.337 -1.279 -0.502 93 HA LEU 9 HA LEU 9 22.253 -1.929 1.656 94 HB2 LEU 9 HB2 LEU 9 23.050 0.389 1.582 95 HB3 LEU 9 HB1 LEU 9 23.303 -0.407 0.028 96 HG LEU 9 HG LEU 9 20.713 0.681 -0.109 97 HD11 LEU 9 HD11 LEU 9 21.056 3.041 0.433 98 HD12 LEU 9 HD12 LEU 9 22.700 2.703 0.970 99 HD13 LEU 9 HD13 LEU 9 21.329 2.061 1.874 100 HD21 LEU 9 HD21 LEU 9 23.378 1.628 -1.209 101 HD22 LEU 9 HD22 LEU 9 21.811 2.202 -1.779 102 HD23 LEU 9 HD23 LEU 9 22.257 0.508 -1.984 103 H SER 10 HN SER 10 19.144 -1.017 0.812 104 HA SER 10 HA SER 10 18.666 0.354 3.382 105 HB2 SER 10 HB2 SER 10 17.128 0.275 0.791 106 HB3 SER 10 HB1 SER 10 16.407 0.860 2.288 107 HG SER 10 HG SER 10 17.840 2.501 2.344 108 H HIS 11 HN HIS 11 19.126 -2.419 3.420 109 HA HIS 11 HA HIS 11 16.431 -3.545 3.868 110 HB2 HIS 11 HB2 HIS 11 17.462 -5.736 3.660 111 HB3 HIS 11 HB1 HIS 11 17.882 -4.758 2.254 112 HD2 HIS 11 HD2 HIS 11 20.560 -3.360 2.791 113 HE1 HIS 11 HE1 HIS 11 21.924 -6.725 4.943 114 HE2 HIS 11 HE2 HIS 11 22.641 -4.579 3.792 115 H LYS 12 HN LYS 12 18.289 -1.817 5.631 116 HA LYS 12 HA LYS 12 17.612 -3.074 8.101 117 HB2 LYS 12 HB2 LYS 12 20.119 -3.824 6.937 118 HB3 LYS 12 HB1 LYS 12 20.428 -2.860 8.382 119 HG2 LYS 12 HG2 LYS 12 18.899 -4.308 9.675 120 HG3 LYS 12 HG1 LYS 12 18.607 -5.281 8.232 121 HD2 LYS 12 HD2 LYS 12 21.032 -5.805 8.118 122 HD3 LYS 12 HD1 LYS 12 21.282 -4.889 9.605 123 HE2 LYS 12 HE2 LYS 12 21.092 -7.223 10.204 124 HE3 LYS 12 HE1 LYS 12 19.618 -6.411 10.731 125 HZ1 LYS 12 HZ1 LYS 12 18.508 -7.172 8.741 126 HZ2 LYS 12 HZ2 LYS 12 19.152 -8.498 9.586 127 HZ3 LYS 12 HZ3 LYS 12 19.930 -7.917 8.190 128 H GLY 13 HN GLY 13 18.841 -0.540 6.204 129 HA2 GLY 13 HA2 GLY 13 19.215 1.692 6.612 130 HA3 GLY 13 HA1 GLY 13 18.179 1.486 8.020 131 HA PRO 14 HA PRO 14 22.841 0.318 9.292 132 HB2 PRO 14 HB2 PRO 14 24.017 2.200 7.284 133 HB3 PRO 14 HB1 PRO 14 24.672 0.679 7.921 134 HG2 PRO 14 HG2 PRO 14 23.599 0.792 5.501 135 HG3 PRO 14 HG1 PRO 14 23.359 -0.617 6.549 136 HD2 PRO 14 HD2 PRO 14 21.426 1.540 5.834 137 HD3 PRO 14 HD1 PRO 14 21.121 -0.168 6.220 138 H MET 15 HN MET 15 21.591 3.405 8.184 139 HA MET 15 HA MET 15 21.502 5.481 9.131 140 HB2 MET 15 HB2 MET 15 21.594 3.642 11.485 141 HB3 MET 15 HB1 MET 15 21.741 5.375 11.765 142 HG2 MET 15 HG2 MET 15 19.634 5.815 10.715 143 HG3 MET 15 HG1 MET 15 19.538 4.174 10.077 144 HE1 MET 15 HE1 MET 15 18.373 1.965 12.787 145 HE2 MET 15 HE2 MET 15 19.921 2.067 11.951 146 HE3 MET 15 HE3 MET 15 18.426 2.358 11.063 147 HA PRO 16 HA PRO 16 25.528 7.307 9.320 148 HB2 PRO 16 HB2 PRO 16 24.636 8.556 11.896 149 HB3 PRO 16 HB1 PRO 16 25.440 9.309 10.504 150 HG2 PRO 16 HG2 PRO 16 22.832 9.587 10.944 151 HG3 PRO 16 HG1 PRO 16 23.497 9.467 9.306 152 HD2 PRO 16 HD2 PRO 16 21.902 7.495 10.824 153 HD3 PRO 16 HD1 PRO 16 22.121 7.663 9.069 154 H PHE 17 HN PHE 17 24.221 6.067 12.367 155 HA PHE 17 HA PHE 17 26.715 5.680 13.662 156 HB2 PHE 17 HB2 PHE 17 24.585 3.872 14.493 157 HB3 PHE 17 HB1 PHE 17 25.418 5.121 15.413 158 HD1 PHE 17 HD2 PHE 17 24.857 7.609 14.165 159 HD2 PHE 17 HD1 PHE 17 22.276 4.193 14.523 160 HE1 PHE 17 HE2 PHE 17 22.876 9.084 13.961 161 HE2 PHE 17 HE1 PHE 17 20.296 5.668 14.316 162 HZ PHE 17 HZ PHE 17 20.594 8.114 14.034 Start of MODEL 33 1 H1 LYS 1 HT1 LYS 1 3.560 10.563 -2.796 2 H2 LYS 1 HT2 LYS 1 2.444 9.308 -3.049 3 H3 LYS 1 HT3 LYS 1 3.494 9.780 -4.298 4 HA LYS 1 HA LYS 1 4.733 8.929 -1.802 5 HB2 LYS 1 HB2 LYS 1 4.517 6.542 -2.474 6 HB3 LYS 1 HB1 LYS 1 2.961 7.258 -2.054 7 HG2 LYS 1 HG2 LYS 1 2.201 6.607 -4.072 8 HG3 LYS 1 HG1 LYS 1 3.295 7.788 -4.794 9 HD2 LYS 1 HD2 LYS 1 3.766 5.629 -5.785 10 HD3 LYS 1 HD1 LYS 1 5.111 6.050 -4.724 11 HE2 LYS 1 HE2 LYS 1 4.788 4.128 -3.602 12 HE3 LYS 1 HE1 LYS 1 3.196 4.711 -3.116 13 HZ1 LYS 1 HZ1 LYS 1 3.861 3.194 -5.578 14 HZ2 LYS 1 HZ2 LYS 1 2.339 3.881 -5.263 15 HZ3 LYS 1 HZ3 LYS 1 2.943 2.647 -4.262 16 H PHE 2 HN PHE 2 6.324 7.004 -2.887 17 HA PHE 2 HA PHE 2 7.453 8.025 -5.384 18 HB2 PHE 2 HB2 PHE 2 9.746 8.096 -4.300 19 HB3 PHE 2 HB1 PHE 2 8.646 9.390 -3.829 20 HD1 PHE 2 HD2 PHE 2 9.895 6.028 -2.788 21 HD2 PHE 2 HD1 PHE 2 8.042 9.705 -1.567 22 HE1 PHE 2 HE2 PHE 2 10.100 5.342 -0.415 23 HE2 PHE 2 HE1 PHE 2 8.248 9.020 0.808 24 HZ PHE 2 HZ PHE 2 9.277 6.838 1.385 25 H ARG 3 HN ARG 3 9.824 6.660 -5.392 26 HA ARG 3 HA ARG 3 8.941 3.842 -5.233 27 HB2 ARG 3 HB2 ARG 3 10.946 5.142 -7.086 28 HB3 ARG 3 HB1 ARG 3 10.558 3.421 -7.051 29 HG2 ARG 3 HG2 ARG 3 8.416 3.745 -7.907 30 HG3 ARG 3 HG1 ARG 3 8.336 5.415 -7.345 31 HD2 ARG 3 HD2 ARG 3 10.439 4.736 -9.342 32 HD3 ARG 3 HD1 ARG 3 8.774 4.816 -9.912 33 HE ARG 3 HE ARG 3 9.321 7.108 -8.352 34 HH11 ARG 3 HH21 ARG 3 10.154 5.612 -11.361 35 HH12 ARG 3 HH22 ARG 3 10.474 7.108 -12.172 36 HH21 ARG 3 HH11 ARG 3 9.740 9.072 -9.409 37 HH22 ARG 3 HH12 ARG 3 10.240 9.067 -11.068 38 H ARG 4 HN ARG 4 12.176 5.162 -5.730 39 HA ARG 4 HA ARG 4 14.164 4.740 -4.654 40 HB2 ARG 4 HB2 ARG 4 12.431 4.764 -2.172 41 HB3 ARG 4 HB1 ARG 4 14.164 5.070 -2.252 42 HG2 ARG 4 HG2 ARG 4 11.995 6.759 -3.534 43 HG3 ARG 4 HG1 ARG 4 12.945 7.193 -2.113 44 HD2 ARG 4 HD2 ARG 4 13.798 7.028 -4.982 45 HD3 ARG 4 HD1 ARG 4 14.112 8.294 -3.802 46 HE ARG 4 HE ARG 4 15.713 5.952 -4.264 47 HH11 ARG 4 HH21 ARG 4 14.632 8.235 -1.897 48 HH12 ARG 4 HH22 ARG 4 16.025 8.053 -0.885 49 HH21 ARG 4 HH11 ARG 4 17.546 5.714 -2.943 50 HH22 ARG 4 HH12 ARG 4 17.674 6.626 -1.477 51 H GLN 5 HN GLN 5 14.040 2.602 -5.708 52 HA GLN 5 HA GLN 5 13.546 0.397 -3.817 53 HB2 GLN 5 HB2 GLN 5 13.589 -1.048 -5.821 54 HB3 GLN 5 HB1 GLN 5 12.374 0.223 -5.959 55 HG2 GLN 5 HG2 GLN 5 14.569 1.468 -7.023 56 HG3 GLN 5 HG1 GLN 5 14.838 -0.200 -7.527 57 HE21 GLN 5 HE21 GLN 5 13.520 2.566 -8.681 58 HE22 GLN 5 HE22 GLN 5 12.263 1.930 -9.627 59 H ARG 6 HN ARG 6 15.595 1.134 -2.750 60 HA ARG 6 HA ARG 6 17.934 -0.101 -4.079 61 HB2 ARG 6 HB2 ARG 6 18.029 2.247 -2.177 62 HB3 ARG 6 HB1 ARG 6 19.367 1.568 -3.098 63 HG2 ARG 6 HG2 ARG 6 16.896 2.785 -4.368 64 HG3 ARG 6 HG1 ARG 6 18.393 3.670 -4.092 65 HD2 ARG 6 HD2 ARG 6 19.548 1.771 -5.403 66 HD3 ARG 6 HD1 ARG 6 17.928 1.316 -5.922 67 HE ARG 6 HE ARG 6 17.977 3.937 -6.515 68 HH11 ARG 6 HH21 ARG 6 20.211 1.353 -7.060 69 HH12 ARG 6 HH22 ARG 6 20.852 2.031 -8.519 70 HH21 ARG 6 HH11 ARG 6 18.815 4.835 -8.427 71 HH22 ARG 6 HH12 ARG 6 20.062 4.002 -9.293 72 HA PRO 7 HA PRO 7 16.875 -1.851 0.226 73 HB2 PRO 7 HB2 PRO 7 16.470 -4.436 -0.678 74 HB3 PRO 7 HB1 PRO 7 15.177 -3.256 -0.395 75 HG2 PRO 7 HG2 PRO 7 16.477 -4.067 -2.944 76 HG3 PRO 7 HG1 PRO 7 14.781 -3.669 -2.614 77 HD2 PRO 7 HD2 PRO 7 16.462 -1.916 -3.838 78 HD3 PRO 7 HD1 PRO 7 15.143 -1.382 -2.770 79 H ARG 8 HN ARG 8 18.924 -2.548 -2.456 80 HA ARG 8 HA ARG 8 20.560 -4.593 -1.592 81 HB2 ARG 8 HB2 ARG 8 21.396 -2.044 -2.994 82 HB3 ARG 8 HB1 ARG 8 22.351 -3.524 -2.914 83 HG2 ARG 8 HG2 ARG 8 21.269 -4.257 -4.747 84 HG3 ARG 8 HG1 ARG 8 19.788 -4.314 -3.790 85 HD2 ARG 8 HD2 ARG 8 19.553 -2.924 -5.849 86 HD3 ARG 8 HD1 ARG 8 19.267 -2.011 -4.370 87 HE ARG 8 HE ARG 8 21.967 -1.713 -4.956 88 HH11 ARG 8 HH21 ARG 8 18.909 -1.045 -6.433 89 HH12 ARG 8 HH22 ARG 8 19.480 0.335 -7.309 90 HH21 ARG 8 HH11 ARG 8 22.721 0.094 -6.104 91 HH22 ARG 8 HH12 ARG 8 21.637 0.980 -7.123 92 H LEU 9 HN LEU 9 20.332 -1.328 -0.405 93 HA LEU 9 HA LEU 9 22.282 -1.997 1.701 94 HB2 LEU 9 HB2 LEU 9 23.190 0.303 1.569 95 HB3 LEU 9 HB1 LEU 9 23.476 -0.607 0.085 96 HG LEU 9 HG LEU 9 20.925 0.646 -0.153 97 HD11 LEU 9 HD11 LEU 9 23.152 2.565 0.598 98 HD12 LEU 9 HD12 LEU 9 21.764 2.190 1.618 99 HD13 LEU 9 HD13 LEU 9 21.527 3.004 0.072 100 HD21 LEU 9 HD21 LEU 9 23.603 1.275 -1.441 101 HD22 LEU 9 HD22 LEU 9 22.023 1.736 -2.074 102 HD23 LEU 9 HD23 LEU 9 22.475 0.033 -1.986 103 H SER 10 HN SER 10 19.210 -1.250 0.992 104 HA SER 10 HA SER 10 18.806 0.306 3.478 105 HB2 SER 10 HB2 SER 10 17.322 0.363 0.858 106 HB3 SER 10 HB1 SER 10 16.614 0.983 2.347 107 HG SER 10 HG SER 10 18.351 2.162 0.718 108 H HIS 11 HN HIS 11 19.032 -2.567 3.272 109 HA HIS 11 HA HIS 11 16.261 -3.447 3.765 110 HB2 HIS 11 HB2 HIS 11 17.076 -5.702 3.450 111 HB3 HIS 11 HB1 HIS 11 17.634 -4.712 2.102 112 HD2 HIS 11 HD2 HIS 11 20.422 -3.608 2.793 113 HE1 HIS 11 HE1 HIS 11 21.381 -7.221 4.753 114 HE2 HIS 11 HE2 HIS 11 22.341 -5.093 3.755 115 H LYS 12 HN LYS 12 18.611 -2.103 5.468 116 HA LYS 12 HA LYS 12 18.031 -3.706 7.880 117 HB2 LYS 12 HB2 LYS 12 20.353 -4.102 7.023 118 HB3 LYS 12 HB1 LYS 12 20.679 -2.385 7.256 119 HG2 LYS 12 HG2 LYS 12 20.338 -2.548 9.622 120 HG3 LYS 12 HG1 LYS 12 19.676 -4.176 9.476 121 HD2 LYS 12 HD2 LYS 12 21.997 -4.295 10.249 122 HD3 LYS 12 HD1 LYS 12 21.865 -4.974 8.625 123 HE2 LYS 12 HE2 LYS 12 22.524 -2.061 8.959 124 HE3 LYS 12 HE1 LYS 12 23.792 -3.269 9.156 125 HZ1 LYS 12 HZ1 LYS 12 23.205 -2.253 6.819 126 HZ2 LYS 12 HZ2 LYS 12 22.046 -3.494 6.823 127 HZ3 LYS 12 HZ3 LYS 12 23.694 -3.868 6.984 128 H GLY 13 HN GLY 13 18.688 -0.592 6.415 129 HA2 GLY 13 HA2 GLY 13 18.760 1.012 8.724 130 HA3 GLY 13 HA1 GLY 13 18.274 1.560 7.123 131 HA PRO 14 HA PRO 14 13.939 1.725 7.873 132 HB2 PRO 14 HB2 PRO 14 13.485 -1.007 6.739 133 HB3 PRO 14 HB1 PRO 14 12.665 0.522 6.360 134 HG2 PRO 14 HG2 PRO 14 14.478 -0.496 4.716 135 HG3 PRO 14 HG1 PRO 14 14.368 1.250 4.996 136 HD2 PRO 14 HD2 PRO 14 16.411 -0.688 5.990 137 HD3 PRO 14 HD1 PRO 14 16.587 1.036 5.590 138 H MET 15 HN MET 15 15.495 -1.278 8.780 139 HA MET 15 HA MET 15 15.281 -2.673 10.572 140 HB2 MET 15 HB2 MET 15 13.945 -0.245 11.791 141 HB3 MET 15 HB1 MET 15 14.447 -1.670 12.691 142 HG2 MET 15 HG2 MET 15 16.712 -0.959 11.207 143 HG3 MET 15 HG1 MET 15 16.046 0.576 11.758 144 HE1 MET 15 HE1 MET 15 16.610 -2.920 12.491 145 HE2 MET 15 HE2 MET 15 15.883 -2.985 14.094 146 HE3 MET 15 HE3 MET 15 17.638 -2.990 13.930 147 HA PRO 16 HA PRO 16 11.437 -4.874 10.147 148 HB2 PRO 16 HB2 PRO 16 11.496 -5.097 13.133 149 HB3 PRO 16 HB1 PRO 16 11.232 -6.363 11.919 150 HG2 PRO 16 HG2 PRO 16 13.550 -6.085 13.203 151 HG3 PRO 16 HG1 PRO 16 13.466 -6.616 11.515 152 HD2 PRO 16 HD2 PRO 16 14.392 -4.031 12.616 153 HD3 PRO 16 HD1 PRO 16 14.782 -4.813 11.068 154 H PHE 17 HN PHE 17 11.728 -2.591 12.831 155 HA PHE 17 HA PHE 17 8.972 -2.100 13.213 156 HB2 PHE 17 HB2 PHE 17 10.786 0.128 13.805 157 HB3 PHE 17 HB1 PHE 17 9.700 -0.755 14.877 158 HD1 PHE 17 HD1 PHE 17 10.548 -3.482 14.820 159 HD2 PHE 17 HD2 PHE 17 12.970 0.061 14.627 160 HE1 PHE 17 HE1 PHE 17 12.475 -4.751 15.725 161 HE2 PHE 17 HE2 PHE 17 14.897 -1.209 15.529 162 HZ PHE 17 HZ PHE 17 14.651 -3.614 16.080 Start of MODEL 34 1 H1 LYS 1 HT1 LYS 1 9.239 3.995 -2.664 2 H2 LYS 1 HT2 LYS 1 10.254 3.778 -1.319 3 H3 LYS 1 HT3 LYS 1 8.784 4.611 -1.150 4 HA LYS 1 HA LYS 1 9.010 2.125 -0.433 5 HB2 LYS 1 HB2 LYS 1 6.528 1.893 -1.278 6 HB3 LYS 1 HB1 LYS 1 6.924 3.120 -0.077 7 HG2 LYS 1 HG2 LYS 1 5.531 4.064 -1.884 8 HG3 LYS 1 HG1 LYS 1 7.124 4.815 -1.858 9 HD2 LYS 1 HD2 LYS 1 7.845 3.638 -3.768 10 HD3 LYS 1 HD1 LYS 1 6.579 2.420 -3.606 11 HE2 LYS 1 HE2 LYS 1 6.070 3.987 -5.446 12 HE3 LYS 1 HE1 LYS 1 4.873 4.110 -4.157 13 HZ1 LYS 1 HZ1 LYS 1 5.437 6.300 -4.657 14 HZ2 LYS 1 HZ2 LYS 1 7.095 5.955 -4.781 15 HZ3 LYS 1 HZ3 LYS 1 6.336 5.960 -3.261 16 H PHE 2 HN PHE 2 10.517 2.442 -2.891 17 HA PHE 2 HA PHE 2 9.782 -0.097 -4.135 18 HB2 PHE 2 HB2 PHE 2 9.039 2.321 -5.343 19 HB3 PHE 2 HB1 PHE 2 10.479 1.792 -6.216 20 HD1 PHE 2 HD1 PHE 2 7.167 0.587 -4.963 21 HD2 PHE 2 HD2 PHE 2 10.349 0.055 -7.800 22 HE1 PHE 2 HE1 PHE 2 5.822 -1.124 -6.151 23 HE2 PHE 2 HE2 PHE 2 9.003 -1.657 -8.988 24 HZ PHE 2 HZ PHE 2 6.740 -2.246 -8.164 25 H ARG 3 HN ARG 3 11.530 -0.029 -6.265 26 HA ARG 3 HA ARG 3 13.977 -0.701 -5.088 27 HB2 ARG 3 HB2 ARG 3 13.275 0.041 -7.928 28 HB3 ARG 3 HB1 ARG 3 14.858 -0.574 -7.447 29 HG2 ARG 3 HG2 ARG 3 13.926 -2.650 -6.708 30 HG3 ARG 3 HG1 ARG 3 12.280 -2.023 -6.809 31 HD2 ARG 3 HD2 ARG 3 14.088 -2.210 -9.221 32 HD3 ARG 3 HD1 ARG 3 13.031 -3.532 -8.733 33 HE ARG 3 HE ARG 3 11.500 -1.169 -8.877 34 HH11 ARG 3 HH21 ARG 3 13.264 -3.364 -10.893 35 HH12 ARG 3 HH22 ARG 3 12.275 -3.092 -12.287 36 HH21 ARG 3 HH11 ARG 3 10.201 -0.809 -10.703 37 HH22 ARG 3 HH12 ARG 3 10.541 -1.647 -12.181 38 H ARG 4 HN ARG 4 12.746 2.362 -6.219 39 HA ARG 4 HA ARG 4 15.053 3.843 -6.609 40 HB2 ARG 4 HB2 ARG 4 12.352 4.391 -6.449 41 HB3 ARG 4 HB1 ARG 4 13.005 5.271 -5.070 42 HG2 ARG 4 HG2 ARG 4 13.179 6.821 -6.829 43 HG3 ARG 4 HG1 ARG 4 14.799 6.133 -6.742 44 HD2 ARG 4 HD2 ARG 4 12.748 5.874 -8.852 45 HD3 ARG 4 HD1 ARG 4 14.502 5.797 -8.974 46 HE ARG 4 HE ARG 4 13.467 3.480 -7.660 47 HH11 ARG 4 HH21 ARG 4 13.814 5.041 -10.733 48 HH12 ARG 4 HH22 ARG 4 13.812 3.564 -11.637 49 HH21 ARG 4 HH11 ARG 4 13.465 1.543 -8.845 50 HH22 ARG 4 HH12 ARG 4 13.613 1.582 -10.568 51 H GLN 5 HN GLN 5 14.149 2.219 -3.835 52 HA GLN 5 HA GLN 5 15.600 4.042 -2.037 53 HB2 GLN 5 HB2 GLN 5 14.499 3.030 -0.250 54 HB3 GLN 5 HB1 GLN 5 13.275 2.971 -1.519 55 HG2 GLN 5 HG2 GLN 5 14.343 0.655 -2.093 56 HG3 GLN 5 HG1 GLN 5 15.003 0.748 -0.460 57 HE21 GLN 5 HE21 GLN 5 12.214 -0.103 -2.265 58 HE22 GLN 5 HE22 GLN 5 11.139 -0.248 -0.960 59 H ARG 6 HN ARG 6 16.556 1.875 -4.117 60 HA ARG 6 HA ARG 6 18.159 0.205 -4.230 61 HB2 ARG 6 HB2 ARG 6 19.248 2.457 -2.602 62 HB3 ARG 6 HB1 ARG 6 20.203 0.979 -2.706 63 HG2 ARG 6 HG2 ARG 6 20.850 2.520 -4.498 64 HG3 ARG 6 HG1 ARG 6 20.078 1.094 -5.187 65 HD2 ARG 6 HD2 ARG 6 19.231 3.169 -6.226 66 HD3 ARG 6 HD1 ARG 6 17.952 2.312 -5.372 67 HE ARG 6 HE ARG 6 18.800 4.020 -3.478 68 HH11 ARG 6 HH21 ARG 6 18.088 4.433 -6.841 69 HH12 ARG 6 HH22 ARG 6 17.586 6.081 -6.672 70 HH21 ARG 6 HH11 ARG 6 18.144 6.181 -3.251 71 HH22 ARG 6 HH12 ARG 6 17.617 7.071 -4.640 72 HA PRO 7 HA PRO 7 16.623 -1.830 -0.303 73 HB2 PRO 7 HB2 PRO 7 16.521 -4.080 -2.249 74 HB3 PRO 7 HB1 PRO 7 15.313 -3.562 -1.058 75 HG2 PRO 7 HG2 PRO 7 14.994 -3.109 -3.666 76 HG3 PRO 7 HG1 PRO 7 14.442 -1.955 -2.440 77 HD2 PRO 7 HD2 PRO 7 16.825 -1.794 -4.239 78 HD3 PRO 7 HD1 PRO 7 15.790 -0.489 -3.615 79 H ARG 8 HN ARG 8 19.147 -2.325 -2.594 80 HA ARG 8 HA ARG 8 20.462 -4.567 -1.538 81 HB2 ARG 8 HB2 ARG 8 21.631 -2.121 -2.886 82 HB3 ARG 8 HB1 ARG 8 22.483 -3.644 -2.630 83 HG2 ARG 8 HG2 ARG 8 21.611 -4.399 -4.564 84 HG3 ARG 8 HG1 ARG 8 20.012 -4.325 -3.823 85 HD2 ARG 8 HD2 ARG 8 20.151 -3.014 -5.939 86 HD3 ARG 8 HD1 ARG 8 19.732 -2.019 -4.546 87 HE ARG 8 HE ARG 8 22.497 -1.909 -4.760 88 HH11 ARG 8 HH21 ARG 8 19.730 -1.152 -6.697 89 HH12 ARG 8 HH22 ARG 8 20.507 0.142 -7.544 90 HH21 ARG 8 HH11 ARG 8 23.521 -0.212 -5.868 91 HH22 ARG 8 HH12 ARG 8 22.652 0.675 -7.075 92 H LEU 9 HN LEU 9 20.337 -1.245 -0.471 93 HA LEU 9 HA LEU 9 22.076 -1.954 1.816 94 HB2 LEU 9 HB2 LEU 9 22.902 0.356 1.829 95 HB3 LEU 9 HB1 LEU 9 23.258 -0.425 0.287 96 HG LEU 9 HG LEU 9 20.693 0.703 -0.010 97 HD11 LEU 9 HD11 LEU 9 21.116 3.082 0.527 98 HD12 LEU 9 HD12 LEU 9 22.654 2.636 1.267 99 HD13 LEU 9 HD13 LEU 9 21.138 2.084 1.981 100 HD21 LEU 9 HD21 LEU 9 21.911 2.197 -1.609 101 HD22 LEU 9 HD22 LEU 9 22.359 0.500 -1.780 102 HD23 LEU 9 HD23 LEU 9 23.434 1.615 -0.938 103 H SER 10 HN SER 10 19.014 -1.320 0.917 104 HA SER 10 HA SER 10 18.362 0.321 3.271 105 HB2 SER 10 HB2 SER 10 17.337 0.208 0.620 106 HB3 SER 10 HB1 SER 10 16.056 -0.308 1.714 107 HG SER 10 HG SER 10 16.727 2.122 1.232 108 H HIS 11 HN HIS 11 19.053 -2.652 3.060 109 HA HIS 11 HA HIS 11 16.603 -3.934 3.956 110 HB2 HIS 11 HB2 HIS 11 17.893 -5.959 3.961 111 HB3 HIS 11 HB1 HIS 11 18.316 -5.061 2.503 112 HD2 HIS 11 HD2 HIS 11 20.441 -2.964 4.158 113 HE1 HIS 11 HE1 HIS 11 22.565 -6.549 4.844 114 HE2 HIS 11 HE2 HIS 11 22.730 -4.015 4.850 115 H LYS 12 HN LYS 12 19.215 -2.227 5.328 116 HA LYS 12 HA LYS 12 18.253 -2.865 8.014 117 HB2 LYS 12 HB2 LYS 12 21.049 -3.414 7.034 118 HB3 LYS 12 HB1 LYS 12 20.717 -3.099 8.737 119 HG2 LYS 12 HG2 LYS 12 19.056 -4.945 8.737 120 HG3 LYS 12 HG1 LYS 12 19.454 -5.281 7.052 121 HD2 LYS 12 HD2 LYS 12 21.675 -5.939 7.599 122 HD3 LYS 12 HD1 LYS 12 21.557 -5.258 9.222 123 HE2 LYS 12 HE2 LYS 12 21.330 -7.788 9.090 124 HE3 LYS 12 HE1 LYS 12 20.014 -6.957 9.918 125 HZ1 LYS 12 HZ1 LYS 12 19.644 -8.714 7.956 126 HZ2 LYS 12 HZ2 LYS 12 19.698 -7.276 7.052 127 HZ3 LYS 12 HZ3 LYS 12 18.559 -7.457 8.300 128 H GLY 13 HN GLY 13 17.516 -0.606 7.460 129 HA2 GLY 13 HA2 GLY 13 19.170 1.284 8.810 130 HA3 GLY 13 HA1 GLY 13 19.177 1.581 7.074 131 HA PRO 14 HA PRO 14 15.235 3.513 6.814 132 HB2 PRO 14 HB2 PRO 14 13.861 0.964 6.053 133 HB3 PRO 14 HB1 PRO 14 13.804 2.555 5.267 134 HG2 PRO 14 HG2 PRO 14 15.248 0.580 4.247 135 HG3 PRO 14 HG1 PRO 14 15.825 2.256 4.214 136 HD2 PRO 14 HD2 PRO 14 16.738 -0.012 5.929 137 HD3 PRO 14 HD1 PRO 14 17.656 1.380 5.310 138 H MET 15 HN MET 15 14.215 0.237 7.808 139 HA MET 15 HA MET 15 12.961 -0.510 9.561 140 HB2 MET 15 HB2 MET 15 14.756 1.547 10.725 141 HB3 MET 15 HB1 MET 15 13.407 1.015 11.727 142 HG2 MET 15 HG2 MET 15 14.113 -1.241 11.686 143 HG3 MET 15 HG1 MET 15 15.183 -0.970 10.312 144 HE1 MET 15 HE1 MET 15 18.237 0.580 11.450 145 HE2 MET 15 HE2 MET 15 16.993 1.823 11.361 146 HE3 MET 15 HE3 MET 15 16.979 0.488 10.212 147 HA PRO 16 HA PRO 16 8.985 1.405 9.715 148 HB2 PRO 16 HB2 PRO 16 9.274 1.361 12.700 149 HB3 PRO 16 HB1 PRO 16 7.898 0.856 11.700 150 HG2 PRO 16 HG2 PRO 16 9.567 -0.909 12.776 151 HG3 PRO 16 HG1 PRO 16 8.854 -1.157 11.173 152 HD2 PRO 16 HD2 PRO 16 11.645 -0.492 11.892 153 HD3 PRO 16 HD1 PRO 16 11.008 -1.269 10.427 154 H PHE 17 HN PHE 17 11.377 2.651 12.018 155 HA PHE 17 HA PHE 17 10.190 5.217 12.318 156 HB2 PHE 17 HB2 PHE 17 13.051 5.175 12.766 157 HB3 PHE 17 HB1 PHE 17 11.745 5.430 13.920 158 HD1 PHE 17 HD1 PHE 17 10.252 3.068 14.135 159 HD2 PHE 17 HD2 PHE 17 14.464 3.424 13.367 160 HE1 PHE 17 HE1 PHE 17 10.611 0.793 15.050 161 HE2 PHE 17 HE2 PHE 17 14.822 1.148 14.281 162 HZ PHE 17 HZ PHE 17 12.897 -0.168 15.122 Start of MODEL 35 1 H1 LYS 1 HT1 LYS 1 16.674 15.675 -5.026 2 H2 LYS 1 HT2 LYS 1 15.661 15.207 -6.308 3 H3 LYS 1 HT3 LYS 1 17.192 14.494 -6.126 4 HA LYS 1 HA LYS 1 16.429 12.960 -4.743 5 HB2 LYS 1 HB2 LYS 1 16.302 15.154 -3.167 6 HB3 LYS 1 HB1 LYS 1 14.591 14.728 -3.218 7 HG2 LYS 1 HG2 LYS 1 16.860 12.876 -2.432 8 HG3 LYS 1 HG1 LYS 1 15.686 13.600 -1.332 9 HD2 LYS 1 HD2 LYS 1 13.927 12.476 -2.941 10 HD3 LYS 1 HD1 LYS 1 15.284 11.434 -3.371 11 HE2 LYS 1 HE2 LYS 1 14.269 10.296 -1.572 12 HE3 LYS 1 HE1 LYS 1 15.609 11.156 -0.813 13 HZ1 LYS 1 HZ1 LYS 1 14.220 12.429 0.347 14 HZ2 LYS 1 HZ2 LYS 1 13.010 11.308 -0.060 15 HZ3 LYS 1 HZ3 LYS 1 13.209 12.719 -0.983 16 H PHE 2 HN PHE 2 14.900 11.470 -5.162 17 HA PHE 2 HA PHE 2 12.198 12.360 -5.918 18 HB2 PHE 2 HB2 PHE 2 13.004 10.116 -7.542 19 HB3 PHE 2 HB1 PHE 2 12.391 11.691 -8.048 20 HD1 PHE 2 HD2 PHE 2 15.493 9.980 -6.844 21 HD2 PHE 2 HD1 PHE 2 13.822 13.257 -9.063 22 HE1 PHE 2 HE2 PHE 2 17.764 10.626 -7.603 23 HE2 PHE 2 HE1 PHE 2 16.093 13.903 -9.820 24 HZ PHE 2 HZ PHE 2 18.064 12.587 -9.091 25 H ARG 3 HN ARG 3 13.992 9.276 -5.875 26 HA ARG 3 HA ARG 3 12.192 8.311 -3.754 27 HB2 ARG 3 HB2 ARG 3 12.827 6.720 -6.248 28 HB3 ARG 3 HB1 ARG 3 11.751 6.250 -4.931 29 HG2 ARG 3 HG2 ARG 3 10.288 8.177 -5.444 30 HG3 ARG 3 HG1 ARG 3 11.354 8.624 -6.777 31 HD2 ARG 3 HD2 ARG 3 10.104 5.883 -6.596 32 HD3 ARG 3 HD1 ARG 3 9.271 7.231 -7.366 33 HE ARG 3 HE ARG 3 11.870 7.056 -8.442 34 HH11 ARG 3 HH21 ARG 3 8.883 5.311 -8.318 35 HH12 ARG 3 HH22 ARG 3 9.099 4.561 -9.864 36 HH21 ARG 3 HH11 ARG 3 12.158 6.075 -10.469 37 HH22 ARG 3 HH12 ARG 3 10.953 4.993 -11.081 38 H ARG 4 HN ARG 4 14.696 6.866 -5.840 39 HA ARG 4 HA ARG 4 16.528 5.588 -5.298 40 HB2 ARG 4 HB2 ARG 4 16.875 8.186 -4.416 41 HB3 ARG 4 HB1 ARG 4 17.304 7.228 -3.002 42 HG2 ARG 4 HG2 ARG 4 19.329 7.413 -4.206 43 HG3 ARG 4 HG1 ARG 4 18.732 5.809 -4.619 44 HD2 ARG 4 HD2 ARG 4 19.097 8.168 -6.331 45 HD3 ARG 4 HD1 ARG 4 19.018 6.466 -6.769 46 HE ARG 4 HE ARG 4 16.434 7.354 -6.058 47 HH11 ARG 4 HH21 ARG 4 18.863 7.740 -8.490 48 HH12 ARG 4 HH22 ARG 4 17.733 8.085 -9.755 49 HH21 ARG 4 HH11 ARG 4 14.947 7.801 -7.712 50 HH22 ARG 4 HH12 ARG 4 15.517 8.118 -9.316 51 H GLN 5 HN GLN 5 15.844 3.660 -4.543 52 HA GLN 5 HA GLN 5 15.286 3.421 -1.650 53 HB2 GLN 5 HB2 GLN 5 14.650 1.187 -3.483 54 HB3 GLN 5 HB1 GLN 5 13.726 1.824 -2.122 55 HG2 GLN 5 HG2 GLN 5 13.368 3.906 -3.641 56 HG3 GLN 5 HG1 GLN 5 13.857 2.836 -4.954 57 HE21 GLN 5 HE21 GLN 5 11.117 4.042 -3.810 58 HE22 GLN 5 HE22 GLN 5 10.081 2.704 -3.931 59 H ARG 6 HN ARG 6 16.527 1.372 -4.289 60 HA ARG 6 HA ARG 6 18.186 -0.213 -4.316 61 HB2 ARG 6 HB2 ARG 6 19.704 1.550 -2.407 62 HB3 ARG 6 HB1 ARG 6 20.321 0.583 -3.745 63 HG2 ARG 6 HG2 ARG 6 18.581 3.058 -4.006 64 HG3 ARG 6 HG1 ARG 6 20.312 2.977 -4.334 65 HD2 ARG 6 HD2 ARG 6 19.594 2.601 -6.469 66 HD3 ARG 6 HD1 ARG 6 19.454 0.945 -5.895 67 HE ARG 6 HE ARG 6 17.119 1.203 -5.800 68 HH11 ARG 6 HH21 ARG 6 18.743 4.149 -6.612 69 HH12 ARG 6 HH22 ARG 6 17.307 4.946 -7.157 70 HH21 ARG 6 HH11 ARG 6 15.236 2.241 -6.522 71 HH22 ARG 6 HH12 ARG 6 15.323 3.869 -7.104 72 HA PRO 7 HA PRO 7 16.652 -1.903 -0.227 73 HB2 PRO 7 HB2 PRO 7 16.591 -4.308 -1.987 74 HB3 PRO 7 HB1 PRO 7 15.374 -3.720 -0.837 75 HG2 PRO 7 HG2 PRO 7 15.045 -3.470 -3.469 76 HG3 PRO 7 HG1 PRO 7 14.483 -2.230 -2.336 77 HD2 PRO 7 HD2 PRO 7 16.859 -2.184 -4.151 78 HD3 PRO 7 HD1 PRO 7 15.816 -0.844 -3.621 79 H ARG 8 HN ARG 8 19.213 -2.456 -2.409 80 HA ARG 8 HA ARG 8 20.578 -4.620 -1.289 81 HB2 ARG 8 HB2 ARG 8 21.989 -2.182 -2.354 82 HB3 ARG 8 HB1 ARG 8 22.476 -3.871 -2.474 83 HG2 ARG 8 HG2 ARG 8 20.195 -2.503 -3.920 84 HG3 ARG 8 HG1 ARG 8 21.624 -3.248 -4.631 85 HD2 ARG 8 HD2 ARG 8 19.257 -4.594 -3.339 86 HD3 ARG 8 HD1 ARG 8 19.933 -4.861 -4.943 87 HE ARG 8 HE ARG 8 21.841 -5.492 -2.919 88 HH11 ARG 8 HH21 ARG 8 18.958 -6.602 -4.478 89 HH12 ARG 8 HH22 ARG 8 19.283 -8.277 -4.189 90 HH21 ARG 8 HH11 ARG 8 22.273 -7.688 -2.537 91 HH22 ARG 8 HH12 ARG 8 21.159 -8.893 -3.089 92 H LEU 9 HN LEU 9 20.296 -1.303 -0.220 93 HA LEU 9 HA LEU 9 21.803 -2.014 2.213 94 HB2 LEU 9 HB2 LEU 9 22.819 0.254 2.203 95 HB3 LEU 9 HB1 LEU 9 23.337 -0.724 0.829 96 HG LEU 9 HG LEU 9 20.924 0.643 0.108 97 HD11 LEU 9 HD11 LEU 9 23.130 2.426 1.187 98 HD12 LEU 9 HD12 LEU 9 21.518 2.254 1.881 99 HD13 LEU 9 HD13 LEU 9 21.718 2.977 0.285 100 HD21 LEU 9 HD21 LEU 9 22.338 1.495 -1.688 101 HD22 LEU 9 HD22 LEU 9 22.758 -0.189 -1.381 102 HD23 LEU 9 HD23 LEU 9 23.793 1.102 -0.771 103 H SER 10 HN SER 10 18.937 -1.127 0.966 104 HA SER 10 HA SER 10 18.232 0.795 3.069 105 HB2 SER 10 HB2 SER 10 16.947 1.629 1.433 106 HB3 SER 10 HB1 SER 10 17.306 0.254 0.392 107 HG SER 10 HG SER 10 15.256 -0.146 0.738 108 H HIS 11 HN HIS 11 18.529 -2.417 2.906 109 HA HIS 11 HA HIS 11 16.219 -2.896 4.695 110 HB2 HIS 11 HB2 HIS 11 15.843 -5.006 3.747 111 HB3 HIS 11 HB1 HIS 11 16.181 -3.993 2.344 112 HD2 HIS 11 HD2 HIS 11 19.489 -4.017 2.516 113 HE1 HIS 11 HE1 HIS 11 19.085 -8.217 2.369 114 HE2 HIS 11 HE2 HIS 11 20.704 -6.284 2.065 115 H LYS 12 HN LYS 12 19.567 -2.871 4.301 116 HA LYS 12 HA LYS 12 19.924 -4.163 6.902 117 HB2 LYS 12 HB2 LYS 12 21.048 -5.165 4.313 118 HB3 LYS 12 HB1 LYS 12 22.013 -5.315 5.782 119 HG2 LYS 12 HG2 LYS 12 20.162 -6.497 6.894 120 HG3 LYS 12 HG1 LYS 12 19.175 -6.331 5.440 121 HD2 LYS 12 HD2 LYS 12 20.853 -7.630 4.163 122 HD3 LYS 12 HD1 LYS 12 21.810 -7.821 5.632 123 HE2 LYS 12 HE2 LYS 12 20.606 -9.782 5.741 124 HE3 LYS 12 HE1 LYS 12 19.472 -8.720 6.577 125 HZ1 LYS 12 HZ1 LYS 12 18.334 -9.964 4.878 126 HZ2 LYS 12 HZ2 LYS 12 19.422 -9.422 3.692 127 HZ3 LYS 12 HZ3 LYS 12 18.366 -8.325 4.444 128 H GLY 13 HN GLY 13 22.592 -3.740 4.740 129 HA2 GLY 13 HA2 GLY 13 23.530 -1.323 4.639 130 HA3 GLY 13 HA1 GLY 13 23.545 -1.496 6.392 131 HA PRO 14 HA PRO 14 26.568 -4.918 4.427 132 HB2 PRO 14 HB2 PRO 14 27.218 -3.207 2.059 133 HB3 PRO 14 HB1 PRO 14 27.158 -4.976 2.190 134 HG2 PRO 14 HG2 PRO 14 25.201 -3.629 1.013 135 HG3 PRO 14 HG1 PRO 14 24.865 -5.046 2.025 136 HD2 PRO 14 HD2 PRO 14 24.423 -2.156 2.631 137 HD3 PRO 14 HD1 PRO 14 23.513 -3.580 3.185 138 H MET 15 HN MET 15 27.229 -1.526 3.522 139 HA MET 15 HA MET 15 28.888 -0.073 4.100 140 HB2 MET 15 HB2 MET 15 28.962 -1.778 6.599 141 HB3 MET 15 HB1 MET 15 29.736 -0.207 6.427 142 HG2 MET 15 HG2 MET 15 27.113 0.235 5.569 143 HG3 MET 15 HG1 MET 15 26.937 -0.843 6.951 144 HE1 MET 15 HE1 MET 15 29.961 2.115 6.690 145 HE2 MET 15 HE2 MET 15 28.652 3.286 6.555 146 HE3 MET 15 HE3 MET 15 28.728 1.927 5.436 147 HA PRO 16 HA PRO 16 32.758 -1.697 2.620 148 HB2 PRO 16 HB2 PRO 16 34.013 -0.152 4.853 149 HB3 PRO 16 HB1 PRO 16 34.444 -0.187 3.133 150 HG2 PRO 16 HG2 PRO 16 33.117 1.848 4.227 151 HG3 PRO 16 HG1 PRO 16 32.818 1.311 2.566 152 HD2 PRO 16 HD2 PRO 16 31.110 1.012 4.963 153 HD3 PRO 16 HD1 PRO 16 30.665 1.007 3.242 154 H PHE 17 HN PHE 17 32.268 -1.531 6.114 155 HA PHE 17 HA PHE 17 34.136 -3.515 6.860 156 HB2 PHE 17 HB2 PHE 17 31.762 -3.242 8.565 157 HB3 PHE 17 HB1 PHE 17 33.464 -3.006 8.958 158 HD1 PHE 17 HD1 PHE 17 34.403 -0.927 7.230 159 HD2 PHE 17 HD2 PHE 17 30.547 -1.317 9.082 160 HE1 PHE 17 HE1 PHE 17 34.092 1.529 7.100 161 HE2 PHE 17 HE2 PHE 17 30.235 1.138 8.951 162 HZ PHE 17 HZ PHE 17 32.007 2.561 7.960 Start of MODEL 36 1 H1 LYS 1 HT1 LYS 1 7.992 5.977 -7.010 2 H2 LYS 1 HT2 LYS 1 6.401 6.224 -6.471 3 H3 LYS 1 HT3 LYS 1 6.795 4.826 -7.352 4 HA LYS 1 HA LYS 1 8.509 4.562 -5.357 5 HB2 LYS 1 HB2 LYS 1 7.105 6.739 -4.524 6 HB3 LYS 1 HB1 LYS 1 6.136 5.452 -3.812 7 HG2 LYS 1 HG2 LYS 1 9.137 5.770 -3.468 8 HG3 LYS 1 HG1 LYS 1 7.929 6.232 -2.274 9 HD2 LYS 1 HD2 LYS 1 8.343 3.417 -3.337 10 HD3 LYS 1 HD1 LYS 1 8.896 4.007 -1.773 11 HE2 LYS 1 HE2 LYS 1 6.333 4.697 -1.526 12 HE3 LYS 1 HE1 LYS 1 6.120 3.391 -2.692 13 HZ1 LYS 1 HZ1 LYS 1 7.921 2.765 -0.532 14 HZ2 LYS 1 HZ2 LYS 1 6.642 1.854 -1.182 15 HZ3 LYS 1 HZ3 LYS 1 6.330 3.060 -0.029 16 H PHE 2 HN PHE 2 8.257 2.426 -5.761 17 HA PHE 2 HA PHE 2 5.783 1.161 -4.834 18 HB2 PHE 2 HB2 PHE 2 6.587 -0.204 -7.213 19 HB3 PHE 2 HB1 PHE 2 5.051 0.593 -6.872 20 HD1 PHE 2 HD1 PHE 2 8.406 0.991 -8.355 21 HD2 PHE 2 HD2 PHE 2 4.621 2.876 -7.601 22 HE1 PHE 2 HE1 PHE 2 8.983 2.792 -9.958 23 HE2 PHE 2 HE2 PHE 2 5.197 4.677 -9.204 24 HZ PHE 2 HZ PHE 2 7.378 4.636 -10.382 25 H ARG 3 HN ARG 3 8.629 0.093 -6.698 26 HA ARG 3 HA ARG 3 9.499 -1.497 -4.377 27 HB2 ARG 3 HB2 ARG 3 9.307 -2.600 -7.188 28 HB3 ARG 3 HB1 ARG 3 9.815 -3.470 -5.740 29 HG2 ARG 3 HG2 ARG 3 7.584 -3.143 -4.749 30 HG3 ARG 3 HG1 ARG 3 7.069 -2.261 -6.188 31 HD2 ARG 3 HD2 ARG 3 8.210 -5.021 -6.479 32 HD3 ARG 3 HD1 ARG 3 6.534 -4.826 -5.972 33 HE ARG 3 HE ARG 3 6.972 -3.207 -8.235 34 HH11 ARG 3 HH21 ARG 3 6.862 -6.536 -7.290 35 HH12 ARG 3 HH22 ARG 3 6.329 -7.099 -8.839 36 HH21 ARG 3 HH11 ARG 3 6.274 -3.941 -10.267 37 HH22 ARG 3 HH12 ARG 3 5.997 -5.631 -10.523 38 H ARG 4 HN ARG 4 10.233 -0.114 -7.538 39 HA ARG 4 HA ARG 4 12.985 -0.690 -7.601 40 HB2 ARG 4 HB2 ARG 4 11.595 1.722 -8.790 41 HB3 ARG 4 HB1 ARG 4 13.136 1.033 -9.300 42 HG2 ARG 4 HG2 ARG 4 10.957 -0.939 -9.268 43 HG3 ARG 4 HG1 ARG 4 10.670 0.397 -10.380 44 HD2 ARG 4 HD2 ARG 4 11.890 -1.429 -11.482 45 HD3 ARG 4 HD1 ARG 4 12.869 0.032 -11.405 46 HE ARG 4 HE ARG 4 13.520 -1.416 -9.137 47 HH11 ARG 4 HH21 ARG 4 13.541 -1.893 -12.565 48 HH12 ARG 4 HH22 ARG 4 14.883 -2.986 -12.542 49 HH21 ARG 4 HH11 ARG 4 15.277 -2.851 -9.100 50 HH22 ARG 4 HH12 ARG 4 15.866 -3.528 -10.582 51 H GLN 5 HN GLN 5 13.361 -0.305 -5.261 52 HA GLN 5 HA GLN 5 14.061 2.521 -4.753 53 HB2 GLN 5 HB2 GLN 5 13.556 2.184 -2.429 54 HB3 GLN 5 HB1 GLN 5 12.175 1.617 -3.368 55 HG2 GLN 5 HG2 GLN 5 13.204 -0.705 -3.260 56 HG3 GLN 5 HG1 GLN 5 14.322 -0.058 -2.058 57 HE21 GLN 5 HE21 GLN 5 10.757 0.165 -2.645 58 HE22 GLN 5 HE22 GLN 5 10.335 -0.142 -1.030 59 H ARG 6 HN ARG 6 15.118 -0.723 -4.985 60 HA ARG 6 HA ARG 6 17.152 -1.739 -4.661 61 HB2 ARG 6 HB2 ARG 6 17.855 1.128 -5.152 62 HB3 ARG 6 HB1 ARG 6 19.124 0.005 -4.661 63 HG2 ARG 6 HG2 ARG 6 18.837 0.192 -7.157 64 HG3 ARG 6 HG1 ARG 6 18.650 -1.448 -6.537 65 HD2 ARG 6 HD2 ARG 6 16.332 -1.431 -6.828 66 HD3 ARG 6 HD1 ARG 6 16.246 0.329 -6.800 67 HE ARG 6 HE ARG 6 16.591 0.307 -9.068 68 HH11 ARG 6 HH21 ARG 6 17.700 -2.649 -7.661 69 HH12 ARG 6 HH22 ARG 6 18.095 -3.386 -9.178 70 HH21 ARG 6 HH11 ARG 6 17.108 -0.649 -11.065 71 HH22 ARG 6 HH12 ARG 6 17.761 -2.253 -11.106 72 HA PRO 7 HA PRO 7 17.197 -0.622 -0.171 73 HB2 PRO 7 HB2 PRO 7 16.197 -2.927 0.813 74 HB3 PRO 7 HB1 PRO 7 15.151 -1.649 0.166 75 HG2 PRO 7 HG2 PRO 7 15.999 -4.206 -1.082 76 HG3 PRO 7 HG1 PRO 7 14.439 -3.371 -1.158 77 HD2 PRO 7 HD2 PRO 7 16.381 -3.280 -3.145 78 HD3 PRO 7 HD1 PRO 7 15.079 -2.088 -2.944 79 H ARG 8 HN ARG 8 18.744 -2.775 -2.198 80 HA ARG 8 HA ARG 8 20.109 -4.634 -0.761 81 HB2 ARG 8 HB2 ARG 8 21.563 -2.774 -2.638 82 HB3 ARG 8 HB1 ARG 8 21.856 -4.491 -2.361 83 HG2 ARG 8 HG2 ARG 8 19.495 -3.226 -3.771 84 HG3 ARG 8 HG1 ARG 8 20.684 -4.336 -4.448 85 HD2 ARG 8 HD2 ARG 8 18.505 -4.932 -2.447 86 HD3 ARG 8 HD1 ARG 8 18.777 -5.680 -4.019 87 HE ARG 8 HE ARG 8 21.024 -6.096 -2.323 88 HH11 ARG 8 HH21 ARG 8 17.742 -7.061 -2.851 89 HH12 ARG 8 HH22 ARG 8 17.957 -8.644 -2.184 90 HH21 ARG 8 HH11 ARG 8 21.313 -8.170 -1.452 91 HH22 ARG 8 HH12 ARG 8 19.977 -9.272 -1.391 92 H LEU 9 HN LEU 9 20.318 -1.202 -0.464 93 HA LEU 9 HA LEU 9 22.663 -1.410 1.310 94 HB2 LEU 9 HB2 LEU 9 22.083 1.262 1.159 95 HB3 LEU 9 HB1 LEU 9 23.225 0.427 0.109 96 HG LEU 9 HG LEU 9 20.275 0.595 -0.538 97 HD11 LEU 9 HD11 LEU 9 20.817 2.501 -1.995 98 HD12 LEU 9 HD12 LEU 9 22.487 2.471 -1.426 99 HD13 LEU 9 HD13 LEU 9 21.183 2.884 -0.313 100 HD21 LEU 9 HD21 LEU 9 22.181 0.554 -2.737 101 HD22 LEU 9 HD22 LEU 9 20.850 -0.551 -2.400 102 HD23 LEU 9 HD23 LEU 9 22.428 -0.823 -1.665 103 H SER 10 HN SER 10 19.266 -0.559 1.220 104 HA SER 10 HA SER 10 19.329 0.044 4.109 105 HB2 SER 10 HB2 SER 10 18.149 1.437 2.037 106 HB3 SER 10 HB1 SER 10 16.806 0.512 2.704 107 HG SER 10 HG SER 10 18.366 2.516 3.847 108 H HIS 11 HN HIS 11 19.423 -2.645 2.901 109 HA HIS 11 HA HIS 11 16.943 -3.956 2.998 110 HB2 HIS 11 HB2 HIS 11 18.210 -5.995 3.192 111 HB3 HIS 11 HB1 HIS 11 19.099 -4.906 2.126 112 HD2 HIS 11 HD2 HIS 11 20.335 -3.130 4.819 113 HE1 HIS 11 HE1 HIS 11 22.320 -6.786 5.539 114 HE2 HIS 11 HE2 HIS 11 22.292 -4.307 6.087 115 H LYS 12 HN LYS 12 18.545 -2.363 5.454 116 HA LYS 12 HA LYS 12 16.847 -3.643 7.469 117 HB2 LYS 12 HB2 LYS 12 19.264 -4.642 7.386 118 HB3 LYS 12 HB1 LYS 12 19.718 -3.129 8.172 119 HG2 LYS 12 HG2 LYS 12 18.050 -3.551 9.946 120 HG3 LYS 12 HG1 LYS 12 17.611 -5.072 9.167 121 HD2 LYS 12 HD2 LYS 12 20.490 -4.862 9.555 122 HD3 LYS 12 HD1 LYS 12 19.618 -4.716 11.081 123 HE2 LYS 12 HE2 LYS 12 20.141 -7.083 10.544 124 HE3 LYS 12 HE1 LYS 12 18.403 -6.795 10.616 125 HZ1 LYS 12 HZ1 LYS 12 18.303 -6.680 8.250 126 HZ2 LYS 12 HZ2 LYS 12 19.125 -8.108 8.665 127 HZ3 LYS 12 HZ3 LYS 12 19.991 -6.756 8.109 128 H GLY 13 HN GLY 13 16.337 -1.220 6.367 129 HA2 GLY 13 HA2 GLY 13 16.761 0.567 8.646 130 HA3 GLY 13 HA1 GLY 13 17.310 1.137 7.073 131 HA PRO 14 HA PRO 14 12.416 0.309 6.820 132 HB2 PRO 14 HB2 PRO 14 12.016 0.856 9.737 133 HB3 PRO 14 HB1 PRO 14 11.105 -0.217 8.656 134 HG2 PRO 14 HG2 PRO 14 12.859 -1.196 10.385 135 HG3 PRO 14 HG1 PRO 14 12.683 -1.886 8.763 136 HD2 PRO 14 HD2 PRO 14 14.876 -0.179 9.848 137 HD3 PRO 14 HD1 PRO 14 14.940 -1.443 8.601 138 H MET 15 HN MET 15 14.128 2.574 8.887 139 HA MET 15 HA MET 15 14.056 4.847 9.103 140 HB2 MET 15 HB2 MET 15 13.164 4.377 6.290 141 HB3 MET 15 HB1 MET 15 13.037 6.005 6.949 142 HG2 MET 15 HG2 MET 15 15.379 6.098 7.422 143 HG3 MET 15 HG1 MET 15 15.572 4.369 7.132 144 HE1 MET 15 HE1 MET 15 15.760 3.839 3.490 145 HE2 MET 15 HE2 MET 15 14.539 3.380 4.674 146 HE3 MET 15 HE3 MET 15 16.242 3.358 5.123 147 HA PRO 16 HA PRO 16 10.274 6.142 11.000 148 HB2 PRO 16 HB2 PRO 16 10.426 8.550 9.220 149 HB3 PRO 16 HB1 PRO 16 10.119 8.465 10.965 150 HG2 PRO 16 HG2 PRO 16 12.488 9.171 9.988 151 HG3 PRO 16 HG1 PRO 16 12.336 8.217 11.473 152 HD2 PRO 16 HD2 PRO 16 13.291 7.378 8.804 153 HD3 PRO 16 HD1 PRO 16 13.612 6.661 10.398 154 H PHE 17 HN PHE 17 10.544 6.609 7.504 155 HA PHE 17 HA PHE 17 7.753 6.658 6.970 156 HB2 PHE 17 HB2 PHE 17 9.432 5.690 4.792 157 HB3 PHE 17 HB1 PHE 17 8.430 7.137 4.878 158 HD1 PHE 17 HD1 PHE 17 9.477 8.767 6.955 159 HD2 PHE 17 HD2 PHE 17 11.636 6.220 4.252 160 HE1 PHE 17 HE1 PHE 17 11.505 10.157 7.264 161 HE2 PHE 17 HE2 PHE 17 13.664 7.610 4.562 162 HZ PHE 17 HZ PHE 17 13.600 9.579 6.070 Start of MODEL 37 1 H1 LYS 1 HT1 LYS 1 9.901 10.472 -5.328 2 H2 LYS 1 HT2 LYS 1 9.604 12.143 -5.408 3 H3 LYS 1 HT3 LYS 1 11.142 11.572 -4.968 4 HA LYS 1 HA LYS 1 9.891 11.726 -7.610 5 HB2 LYS 1 HB2 LYS 1 12.161 12.798 -6.235 6 HB3 LYS 1 HB1 LYS 1 12.743 11.827 -7.587 7 HG2 LYS 1 HG2 LYS 1 10.600 13.962 -7.803 8 HG3 LYS 1 HG1 LYS 1 12.295 14.196 -8.233 9 HD2 LYS 1 HD2 LYS 1 11.381 11.802 -9.504 10 HD3 LYS 1 HD1 LYS 1 10.216 13.084 -9.840 11 HE2 LYS 1 HE2 LYS 1 13.213 13.274 -10.264 12 HE3 LYS 1 HE1 LYS 1 12.010 13.057 -11.535 13 HZ1 LYS 1 HZ1 LYS 1 12.901 15.442 -10.494 14 HZ2 LYS 1 HZ2 LYS 1 11.339 15.246 -9.856 15 HZ3 LYS 1 HZ3 LYS 1 11.583 15.218 -11.538 16 H PHE 2 HN PHE 2 9.955 10.088 -9.030 17 HA PHE 2 HA PHE 2 10.246 7.960 -9.853 18 HB2 PHE 2 HB2 PHE 2 12.786 9.131 -9.437 19 HB3 PHE 2 HB1 PHE 2 12.915 7.455 -8.912 20 HD1 PHE 2 HD1 PHE 2 11.190 9.345 -11.667 21 HD2 PHE 2 HD2 PHE 2 13.588 5.957 -10.557 22 HE1 PHE 2 HE1 PHE 2 11.248 8.610 -14.035 23 HE2 PHE 2 HE2 PHE 2 13.645 5.222 -12.926 24 HZ PHE 2 HZ PHE 2 12.476 6.548 -14.665 25 H ARG 3 HN ARG 3 11.761 5.809 -8.968 26 HA ARG 3 HA ARG 3 10.192 4.991 -6.655 27 HB2 ARG 3 HB2 ARG 3 12.178 3.300 -8.159 28 HB3 ARG 3 HB1 ARG 3 10.784 2.774 -7.220 29 HG2 ARG 3 HG2 ARG 3 9.664 2.717 -9.181 30 HG3 ARG 3 HG1 ARG 3 9.659 4.478 -9.093 31 HD2 ARG 3 HD2 ARG 3 12.040 4.261 -10.187 32 HD3 ARG 3 HD1 ARG 3 11.465 2.670 -10.673 33 HE ARG 3 HE ARG 3 10.540 5.238 -11.642 34 HH11 ARG 3 HH21 ARG 3 9.919 1.855 -11.278 35 HH12 ARG 3 HH22 ARG 3 8.813 1.776 -12.607 36 HH21 ARG 3 HH11 ARG 3 9.094 5.140 -13.392 37 HH22 ARG 3 HH12 ARG 3 8.344 3.633 -13.803 38 H ARG 4 HN ARG 4 13.626 5.053 -7.614 39 HA ARG 4 HA ARG 4 15.538 4.820 -6.330 40 HB2 ARG 4 HB2 ARG 4 13.970 6.826 -4.692 41 HB3 ARG 4 HB1 ARG 4 15.713 6.576 -4.609 42 HG2 ARG 4 HG2 ARG 4 14.591 7.059 -7.319 43 HG3 ARG 4 HG1 ARG 4 14.565 8.431 -6.213 44 HD2 ARG 4 HD2 ARG 4 16.677 7.994 -7.718 45 HD3 ARG 4 HD1 ARG 4 16.880 8.520 -6.050 46 HE ARG 4 HE ARG 4 16.917 5.831 -5.801 47 HH11 ARG 4 HH21 ARG 4 18.519 8.039 -7.932 48 HH12 ARG 4 HH22 ARG 4 19.915 7.037 -8.139 49 HH21 ARG 4 HH11 ARG 4 18.742 4.511 -6.075 50 HH22 ARG 4 HH12 ARG 4 20.043 5.042 -7.088 51 H GLN 5 HN GLN 5 14.607 2.565 -5.805 52 HA GLN 5 HA GLN 5 13.836 2.283 -2.993 53 HB2 GLN 5 HB2 GLN 5 14.227 -0.123 -4.661 54 HB3 GLN 5 HB1 GLN 5 12.893 0.302 -3.589 55 HG2 GLN 5 HG2 GLN 5 12.290 2.078 -5.366 56 HG3 GLN 5 HG1 GLN 5 13.367 1.179 -6.435 57 HE21 GLN 5 HE21 GLN 5 10.163 1.451 -5.703 58 HE22 GLN 5 HE22 GLN 5 9.653 -0.134 -6.037 59 H ARG 6 HN ARG 6 16.090 0.557 -5.157 60 HA ARG 6 HA ARG 6 18.048 -0.566 -4.647 61 HB2 ARG 6 HB2 ARG 6 18.732 1.942 -3.127 62 HB3 ARG 6 HB1 ARG 6 19.798 0.911 -4.083 63 HG2 ARG 6 HG2 ARG 6 17.606 2.734 -5.107 64 HG3 ARG 6 HG1 ARG 6 19.339 2.869 -5.408 65 HD2 ARG 6 HD2 ARG 6 19.135 0.499 -6.434 66 HD3 ARG 6 HD1 ARG 6 17.404 0.819 -6.474 67 HE ARG 6 HE ARG 6 18.494 3.023 -7.662 68 HH11 ARG 6 HH21 ARG 6 18.774 -0.398 -8.093 69 HH12 ARG 6 HH22 ARG 6 19.084 -0.299 -9.794 70 HH21 ARG 6 HH11 ARG 6 18.904 3.163 -9.892 71 HH22 ARG 6 HH12 ARG 6 19.158 1.718 -10.812 72 HA PRO 7 HA PRO 7 16.916 -1.531 -0.252 73 HB2 PRO 7 HB2 PRO 7 16.101 -4.082 -0.600 74 HB3 PRO 7 HB1 PRO 7 15.033 -2.703 -0.924 75 HG2 PRO 7 HG2 PRO 7 16.546 -4.409 -2.831 76 HG3 PRO 7 HG1 PRO 7 14.916 -3.725 -2.969 77 HD2 PRO 7 HD2 PRO 7 17.178 -2.648 -4.163 78 HD3 PRO 7 HD1 PRO 7 15.690 -1.741 -3.818 79 H ARG 8 HN ARG 8 19.323 -2.197 -2.315 80 HA ARG 8 HA ARG 8 20.550 -4.545 -1.353 81 HB2 ARG 8 HB2 ARG 8 21.752 -2.054 -2.579 82 HB3 ARG 8 HB1 ARG 8 22.637 -3.555 -2.305 83 HG2 ARG 8 HG2 ARG 8 21.835 -4.389 -4.233 84 HG3 ARG 8 HG1 ARG 8 20.188 -4.206 -3.633 85 HD2 ARG 8 HD2 ARG 8 20.637 -2.970 -5.776 86 HD3 ARG 8 HD1 ARG 8 20.059 -1.946 -4.466 87 HE ARG 8 HE ARG 8 22.810 -1.848 -4.291 88 HH11 ARG 8 HH21 ARG 8 20.404 -1.206 -6.695 89 HH12 ARG 8 HH22 ARG 8 21.323 0.032 -7.480 90 HH21 ARG 8 HH11 ARG 8 24.020 -0.224 -5.316 91 HH22 ARG 8 HH12 ARG 8 23.369 0.590 -6.700 92 H LEU 9 HN LEU 9 20.450 -1.275 -0.129 93 HA LEU 9 HA LEU 9 21.962 -2.168 2.239 94 HB2 LEU 9 HB2 LEU 9 23.063 0.071 2.314 95 HB3 LEU 9 HB1 LEU 9 23.543 -0.892 0.916 96 HG LEU 9 HG LEU 9 21.182 0.614 0.259 97 HD11 LEU 9 HD11 LEU 9 23.509 2.193 1.393 98 HD12 LEU 9 HD12 LEU 9 21.846 2.197 1.981 99 HD13 LEU 9 HD13 LEU 9 22.227 2.890 0.404 100 HD21 LEU 9 HD21 LEU 9 24.048 0.910 -0.692 101 HD22 LEU 9 HD22 LEU 9 22.594 1.386 -1.568 102 HD23 LEU 9 HD23 LEU 9 22.931 -0.321 -1.280 103 H SER 10 HN SER 10 19.123 -1.096 1.084 104 HA SER 10 HA SER 10 18.538 0.690 3.353 105 HB2 SER 10 HB2 SER 10 17.701 0.621 0.619 106 HB3 SER 10 HB1 SER 10 16.286 0.397 1.644 107 HG SER 10 HG SER 10 18.012 2.564 1.394 108 H HIS 11 HN HIS 11 18.759 -2.395 3.206 109 HA HIS 11 HA HIS 11 16.196 -2.928 4.584 110 HB2 HIS 11 HB2 HIS 11 15.952 -4.993 3.529 111 HB3 HIS 11 HB1 HIS 11 16.558 -3.977 2.221 112 HD2 HIS 11 HD2 HIS 11 19.740 -4.077 2.654 113 HE1 HIS 11 HE1 HIS 11 19.349 -8.269 2.963 114 HE2 HIS 11 HE2 HIS 11 20.988 -6.369 2.575 115 H LYS 12 HN LYS 12 19.316 -2.448 5.112 116 HA LYS 12 HA LYS 12 19.345 -4.157 7.470 117 HB2 LYS 12 HB2 LYS 12 20.369 -5.644 5.864 118 HB3 LYS 12 HB1 LYS 12 21.444 -4.364 5.301 119 HG2 LYS 12 HG2 LYS 12 22.643 -4.324 7.360 120 HG3 LYS 12 HG1 LYS 12 21.412 -5.285 8.180 121 HD2 LYS 12 HD2 LYS 12 22.550 -6.577 5.788 122 HD3 LYS 12 HD1 LYS 12 23.712 -6.315 7.089 123 HE2 LYS 12 HE2 LYS 12 22.501 -8.514 7.247 124 HE3 LYS 12 HE1 LYS 12 22.302 -7.491 8.669 125 HZ1 LYS 12 HZ1 LYS 12 20.211 -8.501 7.831 126 HZ2 LYS 12 HZ2 LYS 12 20.375 -7.577 6.415 127 HZ3 LYS 12 HZ3 LYS 12 20.169 -6.808 7.917 128 H GLY 13 HN GLY 13 21.786 -2.353 5.595 129 HA2 GLY 13 HA2 GLY 13 22.626 -0.197 6.129 130 HA3 GLY 13 HA1 GLY 13 21.946 -0.358 7.746 131 HA PRO 14 HA PRO 14 25.934 -3.310 7.404 132 HB2 PRO 14 HB2 PRO 14 27.249 -1.546 5.374 133 HB3 PRO 14 HB1 PRO 14 27.383 -3.302 5.599 134 HG2 PRO 14 HG2 PRO 14 25.905 -2.286 3.646 135 HG3 PRO 14 HG1 PRO 14 25.386 -3.725 4.542 136 HD2 PRO 14 HD2 PRO 14 24.343 -0.934 4.705 137 HD3 PRO 14 HD1 PRO 14 23.495 -2.475 4.963 138 H MET 15 HN MET 15 25.780 0.184 7.100 139 HA MET 15 HA MET 15 26.740 1.895 8.269 140 HB2 MET 15 HB2 MET 15 26.638 -0.341 10.250 141 HB3 MET 15 HB1 MET 15 27.524 1.119 10.678 142 HG2 MET 15 HG2 MET 15 25.589 2.493 10.382 143 HG3 MET 15 HG1 MET 15 24.702 1.187 9.595 144 HE1 MET 15 HE1 MET 15 23.213 -0.304 10.624 145 HE2 MET 15 HE2 MET 15 23.392 -1.043 12.213 146 HE3 MET 15 HE3 MET 15 24.629 -1.301 10.985 147 HA PRO 16 HA PRO 16 31.084 2.125 7.459 148 HB2 PRO 16 HB2 PRO 16 31.379 2.986 10.316 149 HB3 PRO 16 HB1 PRO 16 32.070 3.709 8.850 150 HG2 PRO 16 HG2 PRO 16 29.963 4.765 10.083 151 HG3 PRO 16 HG1 PRO 16 30.128 4.797 8.319 152 HD2 PRO 16 HD2 PRO 16 28.281 3.207 9.993 153 HD3 PRO 16 HD1 PRO 16 28.138 3.682 8.287 154 H PHE 17 HN PHE 17 30.127 0.748 10.575 155 HA PHE 17 HA PHE 17 32.494 -0.756 11.013 156 HB2 PHE 17 HB2 PHE 17 30.071 -1.854 12.207 157 HB3 PHE 17 HB1 PHE 17 31.518 -1.221 12.986 158 HD1 PHE 17 HD1 PHE 17 31.722 1.524 12.272 159 HD2 PHE 17 HD2 PHE 17 28.158 -0.768 12.979 160 HE1 PHE 17 HE1 PHE 17 30.503 3.601 12.856 161 HE2 PHE 17 HE2 PHE 17 26.938 1.310 13.559 162 HZ PHE 17 HZ PHE 17 28.110 3.494 13.498 Start of MODEL 38 1 H1 LYS 1 HT1 LYS 1 16.573 12.123 -11.357 2 H2 LYS 1 HT2 LYS 1 17.973 11.294 -10.868 3 H3 LYS 1 HT3 LYS 1 16.468 10.904 -10.183 4 HA LYS 1 HA LYS 1 16.148 10.636 -12.918 5 HB2 LYS 1 HB2 LYS 1 18.874 10.153 -12.078 6 HB3 LYS 1 HB1 LYS 1 18.133 8.654 -12.639 7 HG2 LYS 1 HG2 LYS 1 18.034 11.261 -14.181 8 HG3 LYS 1 HG1 LYS 1 19.226 9.993 -14.470 9 HD2 LYS 1 HD2 LYS 1 16.573 8.851 -14.384 10 HD3 LYS 1 HD1 LYS 1 16.628 10.165 -15.561 11 HE2 LYS 1 HE2 LYS 1 18.664 7.924 -15.439 12 HE3 LYS 1 HE1 LYS 1 17.267 7.925 -16.515 13 HZ1 LYS 1 HZ1 LYS 1 18.387 9.189 -17.922 14 HZ2 LYS 1 HZ2 LYS 1 19.740 9.170 -16.895 15 HZ3 LYS 1 HZ3 LYS 1 18.571 10.393 -16.743 16 H PHE 2 HN PHE 2 15.075 8.676 -13.304 17 HA PHE 2 HA PHE 2 13.558 7.063 -12.628 18 HB2 PHE 2 HB2 PHE 2 16.227 6.205 -12.339 19 HB3 PHE 2 HB1 PHE 2 15.365 5.597 -10.928 20 HD1 PHE 2 HD2 PHE 2 14.695 6.058 -14.595 21 HD2 PHE 2 HD1 PHE 2 14.399 3.493 -11.162 22 HE1 PHE 2 HE2 PHE 2 13.650 4.300 -15.999 23 HE2 PHE 2 HE1 PHE 2 13.356 1.736 -12.564 24 HZ PHE 2 HZ PHE 2 12.980 2.139 -14.983 25 H ARG 3 HN ARG 3 13.470 5.493 -10.311 26 HA ARG 3 HA ARG 3 12.341 7.427 -8.444 27 HB2 ARG 3 HB2 ARG 3 12.256 4.407 -8.486 28 HB3 ARG 3 HB1 ARG 3 11.380 5.437 -7.351 29 HG2 ARG 3 HG2 ARG 3 9.931 6.237 -8.982 30 HG3 ARG 3 HG1 ARG 3 11.077 5.943 -10.291 31 HD2 ARG 3 HD2 ARG 3 10.084 3.582 -8.769 32 HD3 ARG 3 HD1 ARG 3 8.971 4.356 -9.894 33 HE ARG 3 HE ARG 3 11.511 3.919 -11.122 34 HH11 ARG 3 HH21 ARG 3 8.616 2.339 -10.063 35 HH12 ARG 3 HH22 ARG 3 8.714 1.074 -11.240 36 HH21 ARG 3 HH11 ARG 3 11.638 2.263 -12.670 37 HH22 ARG 3 HH12 ARG 3 10.425 1.028 -12.715 38 H ARG 4 HN ARG 4 15.026 5.214 -8.706 39 HA ARG 4 HA ARG 4 16.846 4.830 -7.356 40 HB2 ARG 4 HB2 ARG 4 16.036 7.291 -5.812 41 HB3 ARG 4 HB1 ARG 4 17.652 6.626 -6.030 42 HG2 ARG 4 HG2 ARG 4 15.915 7.939 -8.131 43 HG3 ARG 4 HG1 ARG 4 17.455 8.523 -7.500 44 HD2 ARG 4 HD2 ARG 4 16.941 6.155 -9.288 45 HD3 ARG 4 HD1 ARG 4 18.013 7.521 -9.563 46 HE ARG 4 HE ARG 4 18.690 5.852 -7.276 47 HH11 ARG 4 HH21 ARG 4 19.099 6.530 -10.646 48 HH12 ARG 4 HH22 ARG 4 20.637 5.744 -10.754 49 HH21 ARG 4 HH11 ARG 4 20.706 4.824 -7.413 50 HH22 ARG 4 HH12 ARG 4 21.547 4.777 -8.926 51 H GLN 5 HN GLN 5 16.067 2.943 -6.416 52 HA GLN 5 HA GLN 5 14.734 3.228 -3.795 53 HB2 GLN 5 HB2 GLN 5 14.925 0.576 -5.092 54 HB3 GLN 5 HB1 GLN 5 13.574 1.313 -4.230 55 HG2 GLN 5 HG2 GLN 5 13.450 2.917 -6.277 56 HG3 GLN 5 HG1 GLN 5 14.417 1.690 -7.095 57 HE21 GLN 5 HE21 GLN 5 11.286 2.627 -6.791 58 HE22 GLN 5 HE22 GLN 5 10.510 1.123 -6.928 59 H ARG 6 HN ARG 6 17.039 1.092 -5.478 60 HA ARG 6 HA ARG 6 18.821 -0.122 -4.696 61 HB2 ARG 6 HB2 ARG 6 19.083 2.617 -3.632 62 HB3 ARG 6 HB1 ARG 6 20.065 1.405 -2.814 63 HG2 ARG 6 HG2 ARG 6 21.291 2.397 -4.712 64 HG3 ARG 6 HG1 ARG 6 20.992 0.680 -4.982 65 HD2 ARG 6 HD2 ARG 6 18.813 2.363 -5.957 66 HD3 ARG 6 HD1 ARG 6 20.347 2.729 -6.736 67 HE ARG 6 HE ARG 6 18.855 0.229 -6.917 68 HH11 ARG 6 HH21 ARG 6 21.809 1.956 -7.431 69 HH12 ARG 6 HH22 ARG 6 22.396 0.864 -8.640 70 HH21 ARG 6 HH11 ARG 6 19.615 -1.202 -8.506 71 HH22 ARG 6 HH12 ARG 6 21.155 -0.924 -9.248 72 HA PRO 7 HA PRO 7 16.664 -1.422 -0.820 73 HB2 PRO 7 HB2 PRO 7 15.924 -3.900 -1.605 74 HB3 PRO 7 HB1 PRO 7 14.992 -2.455 -2.046 75 HG2 PRO 7 HG2 PRO 7 16.894 -4.046 -3.680 76 HG3 PRO 7 HG1 PRO 7 15.372 -3.269 -4.148 77 HD2 PRO 7 HD2 PRO 7 17.898 -2.212 -4.619 78 HD3 PRO 7 HD1 PRO 7 16.394 -1.266 -4.592 79 H ARG 8 HN ARG 8 19.452 -2.149 -2.414 80 HA ARG 8 HA ARG 8 20.311 -4.550 -1.165 81 HB2 ARG 8 HB2 ARG 8 22.160 -2.353 -2.068 82 HB3 ARG 8 HB1 ARG 8 22.424 -4.095 -2.105 83 HG2 ARG 8 HG2 ARG 8 20.539 -2.482 -3.843 84 HG3 ARG 8 HG1 ARG 8 21.946 -3.409 -4.363 85 HD2 ARG 8 HD2 ARG 8 19.280 -4.424 -3.393 86 HD3 ARG 8 HD1 ARG 8 20.135 -4.820 -4.880 87 HE ARG 8 HE ARG 8 21.551 -5.611 -2.490 88 HH11 ARG 8 HH21 ARG 8 19.129 -6.448 -4.814 89 HH12 ARG 8 HH22 ARG 8 19.295 -8.154 -4.573 90 HH21 ARG 8 HH11 ARG 8 21.776 -7.846 -2.173 91 HH22 ARG 8 HH12 ARG 8 20.792 -8.945 -3.078 92 H LEU 9 HN LEU 9 20.917 -1.116 -0.444 93 HA LEU 9 HA LEU 9 22.078 -1.887 2.146 94 HB2 LEU 9 HB2 LEU 9 22.692 0.559 2.250 95 HB3 LEU 9 HB1 LEU 9 23.437 -0.333 0.922 96 HG LEU 9 HG LEU 9 20.828 0.751 0.188 97 HD11 LEU 9 HD11 LEU 9 21.656 3.122 0.070 98 HD12 LEU 9 HD12 LEU 9 23.024 2.644 1.077 99 HD13 LEU 9 HD13 LEU 9 21.382 2.552 1.716 100 HD21 LEU 9 HD21 LEU 9 22.508 -0.130 -1.396 101 HD22 LEU 9 HD22 LEU 9 23.637 1.132 -0.901 102 HD23 LEU 9 HD23 LEU 9 22.146 1.561 -1.740 103 H SER 10 HN SER 10 19.100 -1.315 0.968 104 HA SER 10 HA SER 10 18.176 0.326 3.225 105 HB2 SER 10 HB2 SER 10 17.453 0.302 0.562 106 HB3 SER 10 HB1 SER 10 16.156 -0.613 1.326 107 HG SER 10 HG SER 10 16.749 2.046 1.461 108 H HIS 11 HN HIS 11 19.092 -2.490 3.461 109 HA HIS 11 HA HIS 11 16.581 -3.701 4.462 110 HB2 HIS 11 HB2 HIS 11 17.442 -5.855 3.969 111 HB3 HIS 11 HB1 HIS 11 17.795 -4.878 2.543 112 HD2 HIS 11 HD2 HIS 11 20.588 -3.486 3.285 113 HE1 HIS 11 HE1 HIS 11 21.939 -7.306 4.472 114 HE2 HIS 11 HE2 HIS 11 22.673 -4.961 3.831 115 H LYS 12 HN LYS 12 20.016 -3.140 5.056 116 HA LYS 12 HA LYS 12 19.688 -2.859 7.847 117 HB2 LYS 12 HB2 LYS 12 19.895 -5.569 6.938 118 HB3 LYS 12 HB1 LYS 12 21.358 -5.155 7.832 119 HG2 LYS 12 HG2 LYS 12 20.046 -4.408 9.738 120 HG3 LYS 12 HG1 LYS 12 18.546 -4.647 8.843 121 HD2 LYS 12 HD2 LYS 12 19.170 -7.084 8.614 122 HD3 LYS 12 HD1 LYS 12 20.508 -6.779 9.722 123 HE2 LYS 12 HE2 LYS 12 18.863 -7.466 11.215 124 HE3 LYS 12 HE1 LYS 12 18.610 -5.720 11.227 125 HZ1 LYS 12 HZ1 LYS 12 16.783 -5.898 9.820 126 HZ2 LYS 12 HZ2 LYS 12 16.589 -7.203 10.889 127 HZ3 LYS 12 HZ3 LYS 12 17.184 -7.468 9.320 128 H GLY 13 HN GLY 13 21.023 -1.101 7.660 129 HA2 GLY 13 HA2 GLY 13 23.873 -1.692 7.322 130 HA3 GLY 13 HA1 GLY 13 23.172 -0.466 6.270 131 HA PRO 14 HA PRO 14 22.645 1.007 10.987 132 HB2 PRO 14 HB2 PRO 14 25.091 -0.465 11.885 133 HB3 PRO 14 HB1 PRO 14 23.612 -0.080 12.787 134 HG2 PRO 14 HG2 PRO 14 24.045 -2.525 11.857 135 HG3 PRO 14 HG1 PRO 14 22.424 -1.806 11.842 136 HD2 PRO 14 HD2 PRO 14 24.298 -2.264 9.564 137 HD3 PRO 14 HD1 PRO 14 22.520 -2.258 9.582 138 H MET 15 HN MET 15 25.616 0.405 9.217 139 HA MET 15 HA MET 15 27.395 1.724 8.661 140 HB2 MET 15 HB2 MET 15 25.146 3.668 8.970 141 HB3 MET 15 HB1 MET 15 26.778 4.299 8.763 142 HG2 MET 15 HG2 MET 15 27.053 3.162 6.676 143 HG3 MET 15 HG1 MET 15 25.599 2.198 6.936 144 HE1 MET 15 HE1 MET 15 23.446 2.680 6.142 145 HE2 MET 15 HE2 MET 15 22.685 4.266 6.058 146 HE3 MET 15 HE3 MET 15 23.235 3.643 7.611 147 HA PRO 16 HA PRO 16 29.842 2.668 12.226 148 HB2 PRO 16 HB2 PRO 16 30.335 5.337 10.951 149 HB3 PRO 16 HB1 PRO 16 31.498 4.204 11.668 150 HG2 PRO 16 HG2 PRO 16 31.196 4.433 9.035 151 HG3 PRO 16 HG1 PRO 16 31.549 2.877 9.806 152 HD2 PRO 16 HD2 PRO 16 29.041 3.814 8.551 153 HD3 PRO 16 HD1 PRO 16 29.614 2.157 8.835 154 H PHE 17 HN PHE 17 27.770 5.266 11.007 155 HA PHE 17 HA PHE 17 27.580 6.714 13.437 156 HB2 PHE 17 HB2 PHE 17 25.273 6.928 11.661 157 HB3 PHE 17 HB1 PHE 17 26.414 8.169 12.175 158 HD1 PHE 17 HD1 PHE 17 28.979 7.387 11.221 159 HD2 PHE 17 HD2 PHE 17 25.163 6.806 9.335 160 HE1 PHE 17 HE1 PHE 17 30.088 7.284 9.006 161 HE2 PHE 17 HE2 PHE 17 26.273 6.701 7.122 162 HZ PHE 17 HZ PHE 17 28.735 6.941 6.957 Start of MODEL 39 1 H1 LYS 1 HT1 LYS 1 13.672 11.529 -5.405 2 H2 LYS 1 HT2 LYS 1 12.165 10.746 -5.465 3 H3 LYS 1 HT3 LYS 1 12.258 12.430 -5.668 4 HA LYS 1 HA LYS 1 12.004 11.702 -7.826 5 HB2 LYS 1 HB2 LYS 1 14.614 12.562 -6.964 6 HB3 LYS 1 HB1 LYS 1 14.785 11.452 -8.324 7 HG2 LYS 1 HG2 LYS 1 12.890 13.818 -8.305 8 HG3 LYS 1 HG1 LYS 1 14.506 13.856 -9.011 9 HD2 LYS 1 HD2 LYS 1 13.796 12.807 -10.874 10 HD3 LYS 1 HD1 LYS 1 13.035 11.527 -9.928 11 HE2 LYS 1 HE2 LYS 1 11.435 12.871 -11.358 12 HE3 LYS 1 HE1 LYS 1 11.028 12.827 -9.642 13 HZ1 LYS 1 HZ1 LYS 1 11.067 15.028 -9.686 14 HZ2 LYS 1 HZ2 LYS 1 11.674 15.057 -11.272 15 HZ3 LYS 1 HZ3 LYS 1 12.741 14.960 -9.953 16 H PHE 2 HN PHE 2 11.474 9.882 -8.845 17 HA PHE 2 HA PHE 2 11.684 7.761 -9.747 18 HB2 PHE 2 HB2 PHE 2 14.268 8.365 -9.411 19 HB3 PHE 2 HB1 PHE 2 14.133 7.111 -8.179 20 HD1 PHE 2 HD1 PHE 2 13.036 7.758 -11.713 21 HD2 PHE 2 HD2 PHE 2 14.480 4.900 -8.847 22 HE1 PHE 2 HE1 PHE 2 13.115 6.021 -13.482 23 HE2 PHE 2 HE2 PHE 2 14.557 3.166 -10.617 24 HZ PHE 2 HZ PHE 2 13.875 3.726 -12.935 25 H ARG 3 HN ARG 3 12.952 5.575 -8.146 26 HA ARG 3 HA ARG 3 10.727 5.210 -6.251 27 HB2 ARG 3 HB2 ARG 3 12.668 3.171 -7.359 28 HB3 ARG 3 HB1 ARG 3 11.216 2.834 -6.414 29 HG2 ARG 3 HG2 ARG 3 11.276 4.174 -9.138 30 HG3 ARG 3 HG1 ARG 3 10.802 2.504 -8.830 31 HD2 ARG 3 HD2 ARG 3 8.719 3.495 -8.804 32 HD3 ARG 3 HD1 ARG 3 9.142 3.669 -7.103 33 HE ARG 3 HE ARG 3 10.084 5.922 -8.534 34 HH11 ARG 3 HH21 ARG 3 7.167 4.391 -7.472 35 HH12 ARG 3 HH22 ARG 3 6.272 5.869 -7.358 36 HH21 ARG 3 HH11 ARG 3 8.914 7.862 -8.388 37 HH22 ARG 3 HH12 ARG 3 7.261 7.834 -7.877 38 H ARG 4 HN ARG 4 14.172 5.525 -6.473 39 HA ARG 4 HA ARG 4 15.854 5.490 -4.911 40 HB2 ARG 4 HB2 ARG 4 13.556 6.396 -3.175 41 HB3 ARG 4 HB1 ARG 4 15.258 6.477 -2.716 42 HG2 ARG 4 HG2 ARG 4 15.539 8.370 -3.893 43 HG3 ARG 4 HG1 ARG 4 14.920 7.592 -5.351 44 HD2 ARG 4 HD2 ARG 4 13.297 8.916 -3.176 45 HD3 ARG 4 HD1 ARG 4 13.510 9.484 -4.826 46 HE ARG 4 HE ARG 4 12.436 6.969 -5.095 47 HH11 ARG 4 HH21 ARG 4 11.595 9.897 -3.452 48 HH12 ARG 4 HH22 ARG 4 9.889 9.620 -3.545 49 HH21 ARG 4 HH11 ARG 4 10.199 6.599 -5.217 50 HH22 ARG 4 HH12 ARG 4 9.098 7.755 -4.545 51 H GLN 5 HN GLN 5 13.707 3.165 -5.075 52 HA GLN 5 HA GLN 5 13.392 1.780 -2.773 53 HB2 GLN 5 HB2 GLN 5 13.751 -0.326 -4.118 54 HB3 GLN 5 HB1 GLN 5 12.605 0.817 -4.812 55 HG2 GLN 5 HG2 GLN 5 14.995 1.644 -5.928 56 HG3 GLN 5 HG1 GLN 5 15.197 -0.101 -5.855 57 HE21 GLN 5 HE21 GLN 5 14.706 1.646 -8.262 58 HE22 GLN 5 HE22 GLN 5 13.302 1.021 -8.980 59 H ARG 6 HN ARG 6 16.232 1.029 -4.809 60 HA ARG 6 HA ARG 6 18.263 0.114 -4.188 61 HB2 ARG 6 HB2 ARG 6 17.889 2.670 -2.706 62 HB3 ARG 6 HB1 ARG 6 19.266 1.666 -2.255 63 HG2 ARG 6 HG2 ARG 6 19.900 3.261 -4.021 64 HG3 ARG 6 HG1 ARG 6 19.998 1.604 -4.614 65 HD2 ARG 6 HD2 ARG 6 17.363 2.862 -4.981 66 HD3 ARG 6 HD1 ARG 6 18.662 3.627 -5.887 67 HE ARG 6 HE ARG 6 17.649 0.917 -6.248 68 HH11 ARG 6 HH21 ARG 6 20.088 3.279 -6.906 69 HH12 ARG 6 HH22 ARG 6 20.651 2.496 -8.343 70 HH21 ARG 6 HH11 ARG 6 18.377 -0.112 -8.135 71 HH22 ARG 6 HH12 ARG 6 19.685 0.576 -9.038 72 HA PRO 7 HA PRO 7 16.577 -1.992 -0.394 73 HB2 PRO 7 HB2 PRO 7 16.157 -4.444 -1.468 74 HB3 PRO 7 HB1 PRO 7 14.966 -3.134 -1.597 75 HG2 PRO 7 HG2 PRO 7 16.904 -4.130 -3.619 76 HG3 PRO 7 HG1 PRO 7 15.231 -3.587 -3.826 77 HD2 PRO 7 HD2 PRO 7 17.450 -2.029 -4.381 78 HD3 PRO 7 HD1 PRO 7 15.840 -1.379 -4.010 79 H ARG 8 HN ARG 8 19.277 -2.062 -2.287 80 HA ARG 8 HA ARG 8 20.587 -4.435 -1.409 81 HB2 ARG 8 HB2 ARG 8 21.704 -1.834 -2.480 82 HB3 ARG 8 HB1 ARG 8 22.641 -3.309 -2.245 83 HG2 ARG 8 HG2 ARG 8 21.979 -4.020 -4.273 84 HG3 ARG 8 HG1 ARG 8 20.314 -4.045 -3.695 85 HD2 ARG 8 HD2 ARG 8 20.630 -2.619 -5.727 86 HD3 ARG 8 HD1 ARG 8 19.991 -1.733 -4.345 87 HE ARG 8 HE ARG 8 22.743 -1.450 -4.205 88 HH11 ARG 8 HH21 ARG 8 20.213 -0.776 -6.470 89 HH12 ARG 8 HH22 ARG 8 21.007 0.601 -7.155 90 HH21 ARG 8 HH11 ARG 8 23.788 0.356 -5.099 91 HH22 ARG 8 HH12 ARG 8 23.030 1.242 -6.380 92 H LEU 9 HN LEU 9 21.124 -1.017 -0.515 93 HA LEU 9 HA LEU 9 22.379 -1.924 1.986 94 HB2 LEU 9 HB2 LEU 9 23.108 0.463 2.169 95 HB3 LEU 9 HB1 LEU 9 23.706 -0.347 0.720 96 HG LEU 9 HG LEU 9 21.137 0.769 0.128 97 HD11 LEU 9 HD11 LEU 9 21.630 3.158 0.479 98 HD12 LEU 9 HD12 LEU 9 23.129 2.733 1.303 99 HD13 LEU 9 HD13 LEU 9 21.577 2.300 2.019 100 HD21 LEU 9 HD21 LEU 9 23.941 1.553 -0.732 101 HD22 LEU 9 HD22 LEU 9 22.453 1.982 -1.575 102 HD23 LEU 9 HD23 LEU 9 22.956 0.294 -1.479 103 H SER 10 HN SER 10 19.410 -0.910 0.834 104 HA SER 10 HA SER 10 18.633 0.430 3.329 105 HB2 SER 10 HB2 SER 10 18.011 1.281 0.970 106 HB3 SER 10 HB1 SER 10 16.843 -0.038 0.956 107 HG SER 10 HG SER 10 15.634 1.207 2.125 108 H HIS 11 HN HIS 11 19.263 -2.364 3.395 109 HA HIS 11 HA HIS 11 16.604 -3.582 3.826 110 HB2 HIS 11 HB2 HIS 11 17.661 -5.728 3.568 111 HB3 HIS 11 HB1 HIS 11 18.168 -4.716 2.215 112 HD2 HIS 11 HD2 HIS 11 20.785 -3.281 3.051 113 HE1 HIS 11 HE1 HIS 11 22.053 -6.792 5.023 114 HE2 HIS 11 HE2 HIS 11 22.812 -4.554 4.094 115 H LYS 12 HN LYS 12 19.550 -2.572 5.333 116 HA LYS 12 HA LYS 12 18.507 -3.500 7.932 117 HB2 LYS 12 HB2 LYS 12 20.407 -4.948 7.024 118 HB3 LYS 12 HB1 LYS 12 21.443 -3.539 7.239 119 HG2 LYS 12 HG2 LYS 12 21.725 -4.224 9.372 120 HG3 LYS 12 HG1 LYS 12 20.072 -3.688 9.653 121 HD2 LYS 12 HD2 LYS 12 20.808 -6.475 8.699 122 HD3 LYS 12 HD1 LYS 12 20.507 -6.053 10.382 123 HE2 LYS 12 HE2 LYS 12 18.537 -5.836 8.088 124 HE3 LYS 12 HE1 LYS 12 18.458 -6.951 9.450 125 HZ1 LYS 12 HZ1 LYS 12 17.584 -4.256 9.292 126 HZ2 LYS 12 HZ2 LYS 12 18.701 -4.445 10.558 127 HZ3 LYS 12 HZ3 LYS 12 17.301 -5.405 10.506 128 H GLY 13 HN GLY 13 18.375 -0.907 6.584 129 HA2 GLY 13 HA2 GLY 13 19.697 0.683 8.679 130 HA3 GLY 13 HA1 GLY 13 19.943 1.130 6.992 131 HA PRO 14 HA PRO 14 15.096 1.498 8.006 132 HB2 PRO 14 HB2 PRO 14 15.571 2.049 10.909 133 HB3 PRO 14 HB1 PRO 14 14.198 1.244 10.124 134 HG2 PRO 14 HG2 PRO 14 16.051 -0.156 11.402 135 HG3 PRO 14 HG1 PRO 14 15.323 -0.749 9.898 136 HD2 PRO 14 HD2 PRO 14 18.050 0.380 10.348 137 HD3 PRO 14 HD1 PRO 14 17.511 -0.840 9.173 138 H MET 15 HN MET 15 17.723 3.248 9.574 139 HA MET 15 HA MET 15 16.733 5.719 10.075 140 HB2 MET 15 HB2 MET 15 19.332 4.692 9.146 141 HB3 MET 15 HB1 MET 15 19.068 6.406 8.836 142 HG2 MET 15 HG2 MET 15 18.726 6.885 11.132 143 HG3 MET 15 HG1 MET 15 18.489 5.187 11.538 144 HE1 MET 15 HE1 MET 15 21.686 3.531 11.722 145 HE2 MET 15 HE2 MET 15 21.281 3.719 10.018 146 HE3 MET 15 HE3 MET 15 19.999 3.459 11.197 147 HA PRO 16 HA PRO 16 15.013 7.798 6.582 148 HB2 PRO 16 HB2 PRO 16 17.360 9.659 6.729 149 HB3 PRO 16 HB1 PRO 16 15.635 10.041 6.576 150 HG2 PRO 16 HG2 PRO 16 16.920 10.269 8.892 151 HG3 PRO 16 HG1 PRO 16 15.236 9.725 8.809 152 HD2 PRO 16 HD2 PRO 16 17.671 8.172 9.450 153 HD3 PRO 16 HD1 PRO 16 15.977 7.848 9.876 154 H PHE 17 HN PHE 17 18.539 7.417 6.522 155 HA PHE 17 HA PHE 17 18.787 7.516 3.687 156 HB2 PHE 17 HB2 PHE 17 20.899 6.051 5.022 157 HB3 PHE 17 HB1 PHE 17 20.975 7.591 4.172 158 HD1 PHE 17 HD1 PHE 17 19.484 9.493 5.571 159 HD2 PHE 17 HD2 PHE 17 21.653 6.171 7.222 160 HE1 PHE 17 HE1 PHE 17 19.661 10.684 7.737 161 HE2 PHE 17 HE2 PHE 17 21.828 7.362 9.388 162 HZ PHE 17 HZ PHE 17 20.832 9.619 9.647 Start of MODEL 40 1 H1 LYS 1 HT1 LYS 1 10.275 6.841 -3.928 2 H2 LYS 1 HT2 LYS 1 11.576 6.068 -3.156 3 H3 LYS 1 HT3 LYS 1 10.240 6.598 -2.250 4 HA LYS 1 HA LYS 1 10.308 4.153 -2.683 5 HB2 LYS 1 HB2 LYS 1 7.898 4.063 -3.275 6 HB3 LYS 1 HB1 LYS 1 8.230 5.300 -2.062 7 HG2 LYS 1 HG2 LYS 1 7.282 6.824 -3.416 8 HG3 LYS 1 HG1 LYS 1 8.582 6.547 -4.576 9 HD2 LYS 1 HD2 LYS 1 6.478 6.154 -5.707 10 HD3 LYS 1 HD1 LYS 1 7.270 4.595 -5.473 11 HE2 LYS 1 HE2 LYS 1 5.416 3.880 -4.417 12 HE3 LYS 1 HE1 LYS 1 5.762 5.040 -3.133 13 HZ1 LYS 1 HZ1 LYS 1 4.634 6.388 -5.329 14 HZ2 LYS 1 HZ2 LYS 1 4.023 6.232 -3.753 15 HZ3 LYS 1 HZ3 LYS 1 3.642 5.071 -4.933 16 H PHE 2 HN PHE 2 8.711 2.996 -4.601 17 HA PHE 2 HA PHE 2 8.704 2.151 -6.740 18 HB2 PHE 2 HB2 PHE 2 8.934 4.870 -7.106 19 HB3 PHE 2 HB1 PHE 2 10.334 4.248 -7.980 20 HD1 PHE 2 HD1 PHE 2 6.666 3.625 -7.524 21 HD2 PHE 2 HD2 PHE 2 10.060 3.399 -10.147 22 HE1 PHE 2 HE1 PHE 2 5.186 2.897 -9.376 23 HE2 PHE 2 HE2 PHE 2 8.581 2.671 -11.999 24 HZ PHE 2 HZ PHE 2 6.144 2.421 -11.613 25 H ARG 3 HN ARG 3 10.615 2.186 -8.734 26 HA ARG 3 HA ARG 3 12.401 0.225 -8.012 27 HB2 ARG 3 HB2 ARG 3 12.850 2.385 -10.085 28 HB3 ARG 3 HB1 ARG 3 13.684 0.831 -10.013 29 HG2 ARG 3 HG2 ARG 3 11.597 -0.365 -10.353 30 HG3 ARG 3 HG1 ARG 3 10.679 1.140 -10.268 31 HD2 ARG 3 HD2 ARG 3 12.875 0.815 -12.297 32 HD3 ARG 3 HD1 ARG 3 11.272 0.159 -12.613 33 HE ARG 3 HE ARG 3 10.999 2.837 -11.772 34 HH11 ARG 3 HH21 ARG 3 12.228 0.943 -14.396 35 HH12 ARG 3 HH22 ARG 3 11.948 2.166 -15.589 36 HH21 ARG 3 HH11 ARG 3 10.629 4.444 -13.333 37 HH22 ARG 3 HH12 ARG 3 11.044 4.147 -14.988 38 H ARG 4 HN ARG 4 12.660 3.671 -7.519 39 HA ARG 4 HA ARG 4 15.451 3.694 -6.907 40 HB2 ARG 4 HB2 ARG 4 13.464 5.611 -7.349 41 HB3 ARG 4 HB1 ARG 4 13.911 5.827 -5.659 42 HG2 ARG 4 HG2 ARG 4 15.438 7.212 -6.766 43 HG3 ARG 4 HG1 ARG 4 16.373 5.736 -6.556 44 HD2 ARG 4 HD2 ARG 4 15.086 6.832 -9.040 45 HD3 ARG 4 HD1 ARG 4 16.724 6.226 -8.815 46 HE ARG 4 HE ARG 4 14.690 4.199 -8.486 47 HH11 ARG 4 HH21 ARG 4 16.684 5.951 -10.706 48 HH12 ARG 4 HH22 ARG 4 16.660 4.713 -11.914 49 HH21 ARG 4 HH11 ARG 4 14.658 2.571 -10.064 50 HH22 ARG 4 HH12 ARG 4 15.514 2.799 -11.553 51 H GLN 5 HN GLN 5 13.673 1.757 -5.467 52 HA GLN 5 HA GLN 5 14.056 2.660 -2.687 53 HB2 GLN 5 HB2 GLN 5 12.476 0.931 -2.064 54 HB3 GLN 5 HB1 GLN 5 11.780 1.892 -3.370 55 HG2 GLN 5 HG2 GLN 5 12.856 0.111 -4.938 56 HG3 GLN 5 HG1 GLN 5 12.933 -0.886 -3.485 57 HE21 GLN 5 HE21 GLN 5 10.332 0.807 -2.699 58 HE22 GLN 5 HE22 GLN 5 9.105 -0.075 -3.473 59 H ARG 6 HN ARG 6 16.158 1.626 -4.543 60 HA ARG 6 HA ARG 6 17.074 -0.867 -4.362 61 HB2 ARG 6 HB2 ARG 6 18.358 1.760 -4.251 62 HB3 ARG 6 HB1 ARG 6 19.326 0.487 -3.513 63 HG2 ARG 6 HG2 ARG 6 19.905 0.604 -5.859 64 HG3 ARG 6 HG1 ARG 6 18.996 -0.883 -5.607 65 HD2 ARG 6 HD2 ARG 6 18.086 0.133 -7.573 66 HD3 ARG 6 HD1 ARG 6 16.914 0.421 -6.292 67 HE ARG 6 HE ARG 6 18.429 2.653 -6.177 68 HH11 ARG 6 HH21 ARG 6 16.961 0.920 -8.788 69 HH12 ARG 6 HH22 ARG 6 16.715 2.327 -9.766 70 HH21 ARG 6 HH11 ARG 6 18.107 4.503 -7.454 71 HH22 ARG 6 HH12 ARG 6 17.363 4.356 -9.011 72 HA PRO 7 HA PRO 7 16.924 -1.304 0.195 73 HB2 PRO 7 HB2 PRO 7 16.166 -3.876 0.322 74 HB3 PRO 7 HB1 PRO 7 15.017 -2.598 -0.123 75 HG2 PRO 7 HG2 PRO 7 16.431 -4.553 -1.858 76 HG3 PRO 7 HG1 PRO 7 14.768 -3.951 -1.954 77 HD2 PRO 7 HD2 PRO 7 16.893 -3.010 -3.492 78 HD3 PRO 7 HD1 PRO 7 15.375 -2.136 -3.204 79 H ARG 8 HN ARG 8 18.838 -2.783 -2.208 80 HA ARG 8 HA ARG 8 20.318 -4.711 -0.885 81 HB2 ARG 8 HB2 ARG 8 21.267 -2.666 -2.904 82 HB3 ARG 8 HB1 ARG 8 22.161 -4.114 -2.440 83 HG2 ARG 8 HG2 ARG 8 20.972 -5.333 -3.908 84 HG3 ARG 8 HG1 ARG 8 19.482 -4.891 -3.073 85 HD2 ARG 8 HD2 ARG 8 19.519 -4.242 -5.503 86 HD3 ARG 8 HD1 ARG 8 19.247 -2.891 -4.404 87 HE ARG 8 HE ARG 8 21.963 -2.923 -4.759 88 HH11 ARG 8 HH21 ARG 8 19.193 -2.847 -6.835 89 HH12 ARG 8 HH22 ARG 8 19.992 -1.969 -8.093 90 HH21 ARG 8 HH11 ARG 8 23.017 -1.775 -6.409 91 HH22 ARG 8 HH12 ARG 8 22.156 -1.361 -7.854 92 H LEU 9 HN LEU 9 20.552 -1.206 -0.685 93 HA LEU 9 HA LEU 9 22.752 -1.472 1.267 94 HB2 LEU 9 HB2 LEU 9 23.061 0.979 0.888 95 HB3 LEU 9 HB1 LEU 9 23.297 0.012 -0.568 96 HG LEU 9 HG LEU 9 20.520 0.662 -0.381 97 HD11 LEU 9 HD11 LEU 9 20.697 3.142 -0.534 98 HD12 LEU 9 HD12 LEU 9 22.404 3.024 -0.109 99 HD13 LEU 9 HD13 LEU 9 21.171 2.536 1.053 100 HD21 LEU 9 HD21 LEU 9 21.023 1.795 -2.543 101 HD22 LEU 9 HD22 LEU 9 21.741 0.187 -2.454 102 HD23 LEU 9 HD23 LEU 9 22.746 1.615 -2.213 103 H SER 10 HN SER 10 19.484 -1.308 1.209 104 HA SER 10 HA SER 10 19.407 -0.084 3.884 105 HB2 SER 10 HB2 SER 10 17.651 0.643 1.540 106 HB3 SER 10 HB1 SER 10 17.191 0.971 3.208 107 HG SER 10 HG SER 10 18.291 2.744 2.736 108 H HIS 11 HN HIS 11 19.397 -2.839 3.000 109 HA HIS 11 HA HIS 11 16.751 -3.894 3.026 110 HB2 HIS 11 HB2 HIS 11 17.813 -6.048 3.268 111 HB3 HIS 11 HB1 HIS 11 18.770 -5.086 2.142 112 HD2 HIS 11 HD2 HIS 11 20.215 -3.366 4.797 113 HE1 HIS 11 HE1 HIS 11 21.933 -7.163 5.473 114 HE2 HIS 11 HE2 HIS 11 22.111 -4.688 6.012 115 H LYS 12 HN LYS 12 18.674 -2.526 5.441 116 HA LYS 12 HA LYS 12 16.825 -3.497 7.503 117 HB2 LYS 12 HB2 LYS 12 19.009 -4.878 7.429 118 HB3 LYS 12 HB1 LYS 12 19.781 -3.426 8.069 119 HG2 LYS 12 HG2 LYS 12 19.200 -4.393 10.071 120 HG3 LYS 12 HG1 LYS 12 17.681 -3.556 9.746 121 HD2 LYS 12 HD2 LYS 12 17.072 -5.747 8.432 122 HD3 LYS 12 HD1 LYS 12 18.338 -6.470 9.425 123 HE2 LYS 12 HE2 LYS 12 16.476 -6.788 10.785 124 HE3 LYS 12 HE1 LYS 12 17.075 -5.244 11.392 125 HZ1 LYS 12 HZ1 LYS 12 14.992 -4.573 10.981 126 HZ2 LYS 12 HZ2 LYS 12 14.674 -5.836 9.890 127 HZ3 LYS 12 HZ3 LYS 12 15.515 -4.454 9.371 128 H GLY 13 HN GLY 13 16.206 -1.189 6.847 129 HA2 GLY 13 HA2 GLY 13 17.301 0.608 8.860 130 HA3 GLY 13 HA1 GLY 13 17.501 1.130 7.190 131 HA PRO 14 HA PRO 14 12.649 0.647 8.192 132 HB2 PRO 14 HB2 PRO 14 13.026 1.462 11.048 133 HB3 PRO 14 HB1 PRO 14 11.810 0.383 10.334 134 HG2 PRO 14 HG2 PRO 14 13.876 -0.595 11.674 135 HG3 PRO 14 HG1 PRO 14 13.261 -1.397 10.218 136 HD2 PRO 14 HD2 PRO 14 15.751 0.212 10.568 137 HD3 PRO 14 HD1 PRO 14 15.435 -1.158 9.479 138 H MET 15 HN MET 15 11.159 2.550 9.142 139 HA MET 15 HA MET 15 12.495 5.051 8.356 140 HB2 MET 15 HB2 MET 15 9.617 5.245 8.638 141 HB3 MET 15 HB1 MET 15 10.619 5.533 7.215 142 HG2 MET 15 HG2 MET 15 10.727 3.058 6.852 143 HG3 MET 15 HG1 MET 15 9.595 2.852 8.189 144 HE1 MET 15 HE1 MET 15 8.567 1.458 6.592 145 HE2 MET 15 HE2 MET 15 8.766 1.889 4.895 146 HE3 MET 15 HE3 MET 15 7.170 1.970 5.635 147 HA PRO 16 HA PRO 16 12.126 7.148 12.217 148 HB2 PRO 16 HB2 PRO 16 9.858 8.823 11.245 149 HB3 PRO 16 HB1 PRO 16 11.403 9.323 11.958 150 HG2 PRO 16 HG2 PRO 16 10.919 9.557 9.350 151 HG3 PRO 16 HG1 PRO 16 12.527 9.150 9.971 152 HD2 PRO 16 HD2 PRO 16 10.535 7.399 8.614 153 HD3 PRO 16 HD1 PRO 16 12.310 7.309 8.614 154 H PHE 17 HN PHE 17 9.005 6.338 10.766 155 HA PHE 17 HA PHE 17 7.530 6.296 13.200 156 HB2 PHE 17 HB2 PHE 17 6.517 4.580 11.067 157 HB3 PHE 17 HB1 PHE 17 5.776 5.991 11.822 158 HD1 PHE 17 HD1 PHE 17 7.374 8.234 11.297 159 HD2 PHE 17 HD2 PHE 17 6.758 4.822 8.759 160 HE1 PHE 17 HE1 PHE 17 7.953 9.604 9.313 161 HE2 PHE 17 HE2 PHE 17 7.338 6.193 6.777 162 HZ PHE 17 HZ PHE 17 7.935 8.583 7.053 Start of MODEL 41 1 H1 LYS 1 HT1 LYS 1 16.597 13.209 -9.541 2 H2 LYS 1 HT2 LYS 1 17.376 11.732 -9.853 3 H3 LYS 1 HT3 LYS 1 18.130 12.905 -8.882 4 HA LYS 1 HA LYS 1 17.095 10.972 -7.671 5 HB2 LYS 1 HB2 LYS 1 17.107 13.802 -7.126 6 HB3 LYS 1 HB1 LYS 1 15.689 13.066 -6.379 7 HG2 LYS 1 HG2 LYS 1 18.503 11.976 -6.089 8 HG3 LYS 1 HG1 LYS 1 17.735 13.041 -4.912 9 HD2 LYS 1 HD2 LYS 1 16.566 11.333 -4.023 10 HD3 LYS 1 HD1 LYS 1 15.976 10.842 -5.611 11 HE2 LYS 1 HE2 LYS 1 17.385 9.105 -4.407 12 HE3 LYS 1 HE1 LYS 1 17.941 9.525 -6.028 13 HZ1 LYS 1 HZ1 LYS 1 19.625 10.892 -5.155 14 HZ2 LYS 1 HZ2 LYS 1 19.688 9.460 -4.243 15 HZ3 LYS 1 HZ3 LYS 1 18.971 10.856 -3.590 16 H PHE 2 HN PHE 2 15.346 9.699 -7.567 17 HA PHE 2 HA PHE 2 12.675 10.751 -7.964 18 HB2 PHE 2 HB2 PHE 2 12.901 8.500 -9.737 19 HB3 PHE 2 HB1 PHE 2 12.366 10.142 -10.097 20 HD1 PHE 2 HD1 PHE 2 15.277 7.870 -9.966 21 HD2 PHE 2 HD2 PHE 2 13.885 11.797 -11.009 22 HE1 PHE 2 HE1 PHE 2 17.393 8.296 -11.187 23 HE2 PHE 2 HE2 PHE 2 16.000 12.223 -12.230 24 HZ PHE 2 HZ PHE 2 17.755 10.473 -12.319 25 H ARG 3 HN ARG 3 14.179 7.540 -8.356 26 HA ARG 3 HA ARG 3 12.842 6.664 -5.882 27 HB2 ARG 3 HB2 ARG 3 12.753 5.103 -8.474 28 HB3 ARG 3 HB1 ARG 3 11.986 4.668 -6.945 29 HG2 ARG 3 HG2 ARG 3 10.576 6.684 -7.068 30 HG3 ARG 3 HG1 ARG 3 11.348 7.137 -8.588 31 HD2 ARG 3 HD2 ARG 3 10.073 4.431 -8.304 32 HD3 ARG 3 HD1 ARG 3 9.074 5.841 -8.648 33 HE ARG 3 HE ARG 3 11.246 5.827 -10.443 34 HH11 ARG 3 HH21 ARG 3 8.394 4.033 -9.654 35 HH12 ARG 3 HH22 ARG 3 8.141 3.461 -11.269 36 HH21 ARG 3 HH11 ARG 3 10.922 5.080 -12.562 37 HH22 ARG 3 HH12 ARG 3 9.572 4.053 -12.915 38 H ARG 4 HN ARG 4 14.762 5.210 -8.522 39 HA ARG 4 HA ARG 4 16.606 3.848 -8.462 40 HB2 ARG 4 HB2 ARG 4 17.354 5.703 -6.189 41 HB3 ARG 4 HB1 ARG 4 18.467 4.664 -7.074 42 HG2 ARG 4 HG2 ARG 4 16.764 6.504 -8.690 43 HG3 ARG 4 HG1 ARG 4 18.057 7.238 -7.747 44 HD2 ARG 4 HD2 ARG 4 18.477 6.346 -10.213 45 HD3 ARG 4 HD1 ARG 4 19.720 6.219 -8.973 46 HE ARG 4 HE ARG 4 18.364 3.882 -8.709 47 HH11 ARG 4 HH21 ARG 4 19.742 5.582 -11.390 48 HH12 ARG 4 HH22 ARG 4 20.082 4.149 -12.299 49 HH21 ARG 4 HH11 ARG 4 18.802 2.000 -9.898 50 HH22 ARG 4 HH12 ARG 4 19.552 2.121 -11.455 51 H GLN 5 HN GLN 5 14.850 2.323 -7.555 52 HA GLN 5 HA GLN 5 14.682 1.575 -4.888 53 HB2 GLN 5 HB2 GLN 5 14.248 -0.770 -5.898 54 HB3 GLN 5 HB1 GLN 5 13.152 0.540 -6.340 55 HG2 GLN 5 HG2 GLN 5 13.788 0.480 -8.512 56 HG3 GLN 5 HG1 GLN 5 15.497 0.375 -8.096 57 HE21 GLN 5 HE21 GLN 5 16.492 -1.630 -8.367 58 HE22 GLN 5 HE22 GLN 5 15.660 -3.082 -8.653 59 H ARG 6 HN ARG 6 16.536 1.483 -3.709 60 HA ARG 6 HA ARG 6 18.558 -0.506 -4.550 61 HB2 ARG 6 HB2 ARG 6 18.870 2.298 -3.816 62 HB3 ARG 6 HB1 ARG 6 19.868 1.246 -2.820 63 HG2 ARG 6 HG2 ARG 6 21.103 1.893 -4.828 64 HG3 ARG 6 HG1 ARG 6 20.759 0.165 -4.868 65 HD2 ARG 6 HD2 ARG 6 18.619 1.738 -6.068 66 HD3 ARG 6 HD1 ARG 6 20.161 1.994 -6.874 67 HE ARG 6 HE ARG 6 18.638 -0.483 -6.783 68 HH11 ARG 6 HH21 ARG 6 21.651 1.106 -7.388 69 HH12 ARG 6 HH22 ARG 6 22.265 -0.150 -8.411 70 HH21 ARG 6 HH11 ARG 6 19.435 -2.132 -8.126 71 HH22 ARG 6 HH12 ARG 6 21.011 -1.983 -8.828 72 HA PRO 7 HA PRO 7 16.737 -1.572 -0.374 73 HB2 PRO 7 HB2 PRO 7 15.988 -4.122 -0.965 74 HB3 PRO 7 HB1 PRO 7 14.946 -2.718 -1.267 75 HG2 PRO 7 HG2 PRO 7 16.636 -4.263 -3.165 76 HG3 PRO 7 HG1 PRO 7 15.020 -3.575 -3.392 77 HD2 PRO 7 HD2 PRO 7 17.308 -2.396 -4.343 78 HD3 PRO 7 HD1 PRO 7 15.837 -1.491 -3.931 79 H ARG 8 HN ARG 8 19.314 -2.350 -2.251 80 HA ARG 8 HA ARG 8 20.363 -4.675 -1.001 81 HB2 ARG 8 HB2 ARG 8 22.053 -2.514 -2.234 82 HB3 ARG 8 HB1 ARG 8 22.325 -4.255 -2.229 83 HG2 ARG 8 HG2 ARG 8 20.220 -2.726 -3.780 84 HG3 ARG 8 HG1 ARG 8 21.559 -3.665 -4.435 85 HD2 ARG 8 HD2 ARG 8 19.044 -4.652 -3.101 86 HD3 ARG 8 HD1 ARG 8 19.718 -5.111 -4.661 87 HE ARG 8 HE ARG 8 21.431 -5.791 -2.441 88 HH11 ARG 8 HH21 ARG 8 18.715 -6.731 -4.369 89 HH12 ARG 8 HH22 ARG 8 18.917 -8.424 -4.069 90 HH21 ARG 8 HH11 ARG 8 21.704 -8.008 -2.048 91 HH22 ARG 8 HH12 ARG 8 20.607 -9.148 -2.756 92 H LEU 9 HN LEU 9 20.404 -1.276 -0.223 93 HA LEU 9 HA LEU 9 21.970 -1.886 2.213 94 HB2 LEU 9 HB2 LEU 9 22.875 0.437 2.056 95 HB3 LEU 9 HB1 LEU 9 23.392 -0.605 0.730 96 HG LEU 9 HG LEU 9 20.878 0.679 0.083 97 HD11 LEU 9 HD11 LEU 9 21.848 2.994 -0.120 98 HD12 LEU 9 HD12 LEU 9 23.206 2.456 0.869 99 HD13 LEU 9 HD13 LEU 9 21.577 2.479 1.545 100 HD21 LEU 9 HD21 LEU 9 22.586 -0.364 -1.461 101 HD22 LEU 9 HD22 LEU 9 23.635 1.016 -1.137 102 HD23 LEU 9 HD23 LEU 9 22.081 1.256 -1.935 103 H SER 10 HN SER 10 19.010 -1.141 1.098 104 HA SER 10 HA SER 10 18.367 0.757 3.260 105 HB2 SER 10 HB2 SER 10 17.061 1.710 1.713 106 HB3 SER 10 HB1 SER 10 17.467 0.444 0.558 107 HG SER 10 HG SER 10 15.420 -0.027 0.814 108 H HIS 11 HN HIS 11 18.621 -2.432 2.963 109 HA HIS 11 HA HIS 11 16.271 -2.967 4.682 110 HB2 HIS 11 HB2 HIS 11 15.886 -5.024 3.633 111 HB3 HIS 11 HB1 HIS 11 16.274 -3.960 2.281 112 HD2 HIS 11 HD2 HIS 11 19.531 -4.035 2.357 113 HE1 HIS 11 HE1 HIS 11 19.142 -8.238 2.336 114 HE2 HIS 11 HE2 HIS 11 20.743 -6.310 1.934 115 H LYS 12 HN LYS 12 19.400 -2.477 4.859 116 HA LYS 12 HA LYS 12 19.738 -4.277 7.120 117 HB2 LYS 12 HB2 LYS 12 20.586 -5.335 4.839 118 HB3 LYS 12 HB1 LYS 12 21.982 -4.302 5.151 119 HG2 LYS 12 HG2 LYS 12 22.192 -5.291 7.416 120 HG3 LYS 12 HG1 LYS 12 20.830 -6.355 7.063 121 HD2 LYS 12 HD2 LYS 12 22.578 -6.657 4.883 122 HD3 LYS 12 HD1 LYS 12 23.615 -6.649 6.311 123 HE2 LYS 12 HE2 LYS 12 22.845 -8.936 5.802 124 HE3 LYS 12 HE1 LYS 12 22.202 -8.386 7.350 125 HZ1 LYS 12 HZ1 LYS 12 20.821 -8.948 4.865 126 HZ2 LYS 12 HZ2 LYS 12 20.307 -7.544 5.674 127 HZ3 LYS 12 HZ3 LYS 12 20.265 -9.047 6.465 128 H GLY 13 HN GLY 13 20.675 -1.547 5.200 129 HA2 GLY 13 HA2 GLY 13 21.988 -0.369 7.543 130 HA3 GLY 13 HA1 GLY 13 22.919 -0.464 6.051 131 HA PRO 14 HA PRO 14 18.887 2.334 5.245 132 HB2 PRO 14 HB2 PRO 14 18.794 3.274 8.086 133 HB3 PRO 14 HB1 PRO 14 17.467 3.049 6.929 134 HG2 PRO 14 HG2 PRO 14 17.898 1.292 8.867 135 HG3 PRO 14 HG1 PRO 14 17.396 0.773 7.248 136 HD2 PRO 14 HD2 PRO 14 20.075 0.553 8.543 137 HD3 PRO 14 HD1 PRO 14 19.313 -0.507 7.337 138 H MET 15 HN MET 15 21.482 2.990 7.543 139 HA MET 15 HA MET 15 21.728 5.769 6.852 140 HB2 MET 15 HB2 MET 15 24.133 5.048 8.006 141 HB3 MET 15 HB1 MET 15 22.719 5.643 8.875 142 HG2 MET 15 HG2 MET 15 23.123 2.715 8.226 143 HG3 MET 15 HG1 MET 15 23.697 3.447 9.724 144 HE1 MET 15 HE1 MET 15 22.152 3.106 11.876 145 HE2 MET 15 HE2 MET 15 22.546 1.714 10.871 146 HE3 MET 15 HE3 MET 15 20.913 1.898 11.508 147 HA PRO 16 HA PRO 16 24.314 5.890 3.278 148 HB2 PRO 16 HB2 PRO 16 26.506 6.903 5.055 149 HB3 PRO 16 HB1 PRO 16 25.944 7.536 3.496 150 HG2 PRO 16 HG2 PRO 16 25.287 8.686 5.804 151 HG3 PRO 16 HG1 PRO 16 24.165 8.626 4.435 152 HD2 PRO 16 HD2 PRO 16 24.067 7.150 6.996 153 HD3 PRO 16 HD1 PRO 16 22.756 7.541 5.864 154 H PHE 17 HN PHE 17 25.874 4.734 6.239 155 HA PHE 17 HA PHE 17 27.897 3.201 4.975 156 HB2 PHE 17 HB2 PHE 17 27.052 2.220 7.584 157 HB3 PHE 17 HB1 PHE 17 28.602 2.894 7.089 158 HD1 PHE 17 HD1 PHE 17 28.199 5.574 6.327 159 HD2 PHE 17 HD2 PHE 17 26.115 3.379 9.376 160 HE1 PHE 17 HE1 PHE 17 27.649 7.698 7.480 161 HE2 PHE 17 HE2 PHE 17 25.565 5.503 10.528 162 HZ PHE 17 HZ PHE 17 26.330 7.663 9.580 Start of MODEL 42 1 H1 LYS 1 HT1 LYS 1 16.865 12.955 -8.324 2 H2 LYS 1 HT2 LYS 1 15.227 12.512 -8.399 3 H3 LYS 1 HT3 LYS 1 16.434 11.316 -8.379 4 HA LYS 1 HA LYS 1 16.769 11.453 -6.164 5 HB2 LYS 1 HB2 LYS 1 17.554 13.778 -6.268 6 HB3 LYS 1 HB1 LYS 1 15.889 14.349 -6.368 7 HG2 LYS 1 HG2 LYS 1 16.279 12.545 -4.111 8 HG3 LYS 1 HG1 LYS 1 17.347 13.948 -4.024 9 HD2 LYS 1 HD2 LYS 1 15.453 15.461 -4.266 10 HD3 LYS 1 HD1 LYS 1 14.356 14.099 -4.498 11 HE2 LYS 1 HE2 LYS 1 14.171 14.819 -2.194 12 HE3 LYS 1 HE1 LYS 1 15.015 13.271 -2.215 13 HZ1 LYS 1 HZ1 LYS 1 16.645 15.682 -2.407 14 HZ2 LYS 1 HZ2 LYS 1 16.965 14.213 -1.616 15 HZ3 LYS 1 HZ3 LYS 1 15.930 15.357 -0.903 16 H PHE 2 HN PHE 2 15.269 10.163 -5.301 17 HA PHE 2 HA PHE 2 12.669 11.206 -4.588 18 HB2 PHE 2 HB2 PHE 2 12.796 10.106 -7.084 19 HB3 PHE 2 HB1 PHE 2 12.374 8.698 -6.109 20 HD1 PHE 2 HD2 PHE 2 11.438 12.298 -6.581 21 HD2 PHE 2 HD1 PHE 2 10.139 8.348 -5.502 22 HE1 PHE 2 HE2 PHE 2 9.101 13.110 -6.421 23 HE2 PHE 2 HE1 PHE 2 7.802 9.162 -5.341 24 HZ PHE 2 HZ PHE 2 7.283 11.543 -5.800 25 H ARG 3 HN ARG 3 11.477 8.590 -4.296 26 HA ARG 3 HA ARG 3 12.587 7.872 -1.763 27 HB2 ARG 3 HB2 ARG 3 10.513 6.478 -3.470 28 HB3 ARG 3 HB1 ARG 3 10.874 6.096 -1.785 29 HG2 ARG 3 HG2 ARG 3 10.119 8.230 -1.034 30 HG3 ARG 3 HG1 ARG 3 10.081 8.873 -2.677 31 HD2 ARG 3 HD2 ARG 3 8.368 6.549 -1.791 32 HD3 ARG 3 HD1 ARG 3 7.823 8.222 -1.701 33 HE ARG 3 HE ARG 3 8.765 7.741 -4.310 34 HH11 ARG 3 HH21 ARG 3 6.233 6.781 -2.153 35 HH12 ARG 3 HH22 ARG 3 5.091 6.467 -3.417 36 HH21 ARG 3 HH11 ARG 3 7.272 7.330 -5.969 37 HH22 ARG 3 HH12 ARG 3 5.679 6.776 -5.576 38 H ARG 4 HN ARG 4 12.104 5.873 -4.683 39 HA ARG 4 HA ARG 4 13.214 4.010 -5.429 40 HB2 ARG 4 HB2 ARG 4 14.962 6.161 -5.363 41 HB3 ARG 4 HB1 ARG 4 15.865 4.876 -4.563 42 HG2 ARG 4 HG2 ARG 4 16.371 4.597 -6.855 43 HG3 ARG 4 HG1 ARG 4 15.137 3.382 -6.539 44 HD2 ARG 4 HD2 ARG 4 15.022 5.777 -8.246 45 HD3 ARG 4 HD1 ARG 4 14.088 4.289 -8.336 46 HE ARG 4 HE ARG 4 13.249 5.833 -6.103 47 HH11 ARG 4 HH21 ARG 4 13.173 5.715 -9.559 48 HH12 ARG 4 HH22 ARG 4 11.666 6.558 -9.690 49 HH21 ARG 4 HH11 ARG 4 11.272 6.933 -6.265 50 HH22 ARG 4 HH12 ARG 4 10.589 7.248 -7.826 51 H GLN 5 HN GLN 5 12.698 2.294 -4.233 52 HA GLN 5 HA GLN 5 13.171 1.802 -1.560 53 HB2 GLN 5 HB2 GLN 5 13.328 -0.709 -2.535 54 HB3 GLN 5 HB1 GLN 5 11.810 0.174 -2.392 55 HG2 GLN 5 HG2 GLN 5 11.732 0.681 -4.671 56 HG3 GLN 5 HG1 GLN 5 13.471 0.480 -4.878 57 HE21 GLN 5 HE21 GLN 5 13.886 -1.343 -6.112 58 HE22 GLN 5 HE22 GLN 5 13.032 -2.807 -6.009 59 H ARG 6 HN ARG 6 15.068 0.176 -4.112 60 HA ARG 6 HA ARG 6 17.203 -0.708 -4.007 61 HB2 ARG 6 HB2 ARG 6 17.338 2.190 -3.403 62 HB3 ARG 6 HB1 ARG 6 18.797 1.255 -3.077 63 HG2 ARG 6 HG2 ARG 6 18.718 2.166 -5.408 64 HG3 ARG 6 HG1 ARG 6 18.829 0.407 -5.353 65 HD2 ARG 6 HD2 ARG 6 16.686 0.108 -6.133 66 HD3 ARG 6 HD1 ARG 6 16.094 1.582 -5.374 67 HE ARG 6 HE ARG 6 16.628 2.732 -7.313 68 HH11 ARG 6 HH21 ARG 6 18.165 -0.366 -7.237 69 HH12 ARG 6 HH22 ARG 6 18.758 -0.266 -8.862 70 HH21 ARG 6 HH11 ARG 6 17.408 2.874 -9.444 71 HH22 ARG 6 HH12 ARG 6 18.328 1.569 -10.111 72 HA PRO 7 HA PRO 7 17.100 -1.529 0.547 73 HB2 PRO 7 HB2 PRO 7 16.540 -4.170 0.445 74 HB3 PRO 7 HB1 PRO 7 15.277 -2.931 0.322 75 HG2 PRO 7 HG2 PRO 7 16.530 -4.567 -1.813 76 HG3 PRO 7 HG1 PRO 7 14.849 -4.042 -1.628 77 HD2 PRO 7 HD2 PRO 7 16.708 -2.826 -3.294 78 HD3 PRO 7 HD1 PRO 7 15.230 -2.048 -2.691 79 H ARG 8 HN ARG 8 18.701 -3.064 -2.152 80 HA ARG 8 HA ARG 8 20.478 -4.824 -1.080 81 HB2 ARG 8 HB2 ARG 8 21.074 -2.649 -3.098 82 HB3 ARG 8 HB1 ARG 8 22.107 -4.046 -2.797 83 HG2 ARG 8 HG2 ARG 8 20.869 -5.230 -4.257 84 HG3 ARG 8 HG1 ARG 8 19.487 -5.059 -3.177 85 HD2 ARG 8 HD2 ARG 8 19.032 -4.215 -5.482 86 HD3 ARG 8 HD1 ARG 8 18.843 -2.976 -4.245 87 HE ARG 8 HE ARG 8 21.451 -2.729 -5.081 88 HH11 ARG 8 HH21 ARG 8 18.326 -2.720 -6.570 89 HH12 ARG 8 HH22 ARG 8 18.788 -1.647 -7.848 90 HH21 ARG 8 HH11 ARG 8 22.061 -1.321 -6.755 91 HH22 ARG 8 HH12 ARG 8 20.901 -0.855 -7.952 92 H LEU 9 HN LEU 9 20.290 -1.432 -0.506 93 HA LEU 9 HA LEU 9 22.693 -1.588 1.219 94 HB2 LEU 9 HB2 LEU 9 23.051 0.823 0.738 95 HB3 LEU 9 HB1 LEU 9 23.193 -0.182 -0.705 96 HG LEU 9 HG LEU 9 20.461 0.484 -0.510 97 HD11 LEU 9 HD11 LEU 9 22.252 2.904 -0.122 98 HD12 LEU 9 HD12 LEU 9 21.115 2.276 1.071 99 HD13 LEU 9 HD13 LEU 9 20.518 2.945 -0.447 100 HD21 LEU 9 HD21 LEU 9 22.723 1.538 -2.237 101 HD22 LEU 9 HD22 LEU 9 21.016 1.834 -2.568 102 HD23 LEU 9 HD23 LEU 9 21.648 0.188 -2.603 103 H SER 10 HN SER 10 19.395 -1.257 1.114 104 HA SER 10 HA SER 10 19.370 -0.019 3.786 105 HB2 SER 10 HB2 SER 10 18.522 1.353 1.562 106 HB3 SER 10 HB1 SER 10 17.027 0.625 2.142 107 HG SER 10 HG SER 10 18.832 1.919 3.888 108 H HIS 11 HN HIS 11 19.219 -2.785 2.832 109 HA HIS 11 HA HIS 11 16.525 -3.705 2.952 110 HB2 HIS 11 HB2 HIS 11 17.493 -5.916 3.111 111 HB3 HIS 11 HB1 HIS 11 18.427 -4.976 1.947 112 HD2 HIS 11 HD2 HIS 11 20.414 -3.385 4.048 113 HE1 HIS 11 HE1 HIS 11 21.442 -7.240 5.426 114 HE2 HIS 11 HE2 HIS 11 22.149 -4.802 5.389 115 H LYS 12 HN LYS 12 18.265 -2.204 5.268 116 HA LYS 12 HA LYS 12 16.644 -3.375 7.401 117 HB2 LYS 12 HB2 LYS 12 18.411 -3.958 8.812 118 HB3 LYS 12 HB1 LYS 12 18.992 -4.496 7.236 119 HG2 LYS 12 HG2 LYS 12 20.001 -2.083 7.075 120 HG3 LYS 12 HG1 LYS 12 19.819 -2.084 8.830 121 HD2 LYS 12 HD2 LYS 12 21.338 -4.142 7.200 122 HD3 LYS 12 HD1 LYS 12 22.057 -2.889 8.212 123 HE2 LYS 12 HE2 LYS 12 22.068 -4.598 9.748 124 HE3 LYS 12 HE1 LYS 12 20.432 -4.006 10.037 125 HZ1 LYS 12 HZ1 LYS 12 20.251 -5.732 7.895 126 HZ2 LYS 12 HZ2 LYS 12 19.713 -6.009 9.482 127 HZ3 LYS 12 HZ3 LYS 12 21.266 -6.511 9.008 128 H GLY 13 HN GLY 13 17.304 -0.760 5.793 129 HA2 GLY 13 HA2 GLY 13 17.066 0.988 8.151 130 HA3 GLY 13 HA1 GLY 13 18.291 1.354 6.939 131 HA PRO 14 HA PRO 14 13.830 1.624 4.786 132 HB2 PRO 14 HB2 PRO 14 12.429 2.353 7.325 133 HB3 PRO 14 HB1 PRO 14 11.828 1.438 5.927 134 HG2 PRO 14 HG2 PRO 14 12.507 0.205 8.174 135 HG3 PRO 14 HG1 PRO 14 12.855 -0.509 6.589 136 HD2 PRO 14 HD2 PRO 14 14.732 0.783 8.522 137 HD3 PRO 14 HD1 PRO 14 15.025 -0.545 7.378 138 H MET 15 HN MET 15 15.046 3.518 7.471 139 HA MET 15 HA MET 15 15.409 5.748 7.774 140 HB2 MET 15 HB2 MET 15 15.246 5.780 4.752 141 HB3 MET 15 HB1 MET 15 15.836 7.111 5.739 142 HG2 MET 15 HG2 MET 15 17.255 4.879 6.665 143 HG3 MET 15 HG1 MET 15 17.210 4.682 4.914 144 HE1 MET 15 HE1 MET 15 17.429 6.966 7.719 145 HE2 MET 15 HE2 MET 15 17.453 8.473 6.809 146 HE3 MET 15 HE3 MET 15 18.938 7.874 7.544 147 HA PRO 16 HA PRO 16 11.444 7.716 8.257 148 HB2 PRO 16 HB2 PRO 16 12.811 10.181 7.248 149 HB3 PRO 16 HB1 PRO 16 11.785 9.974 8.681 150 HG2 PRO 16 HG2 PRO 16 14.438 10.153 8.846 151 HG3 PRO 16 HG1 PRO 16 13.494 9.124 9.936 152 HD2 PRO 16 HD2 PRO 16 15.297 8.343 7.725 153 HD3 PRO 16 HD1 PRO 16 14.779 7.417 9.151 154 H PHE 17 HN PHE 17 13.346 8.548 5.392 155 HA PHE 17 HA PHE 17 11.216 9.413 3.755 156 HB2 PHE 17 HB2 PHE 17 13.468 8.133 2.380 157 HB3 PHE 17 HB1 PHE 17 12.856 9.781 2.246 158 HD1 PHE 17 HD2 PHE 17 13.075 10.931 4.858 159 HD2 PHE 17 HD1 PHE 17 15.735 8.161 2.929 160 HE1 PHE 17 HE2 PHE 17 14.943 11.735 6.276 161 HE2 PHE 17 HE1 PHE 17 17.600 8.964 4.350 162 HZ PHE 17 HZ PHE 17 17.206 10.752 6.023 Start of MODEL 43 1 H1 LYS 1 HT1 LYS 1 15.451 13.041 -9.400 2 H2 LYS 1 HT2 LYS 1 15.184 12.986 -7.723 3 H3 LYS 1 HT3 LYS 1 15.045 14.458 -8.560 4 HA LYS 1 HA LYS 1 12.942 13.081 -7.906 5 HB2 LYS 1 HB2 LYS 1 11.948 13.947 -10.183 6 HB3 LYS 1 HB1 LYS 1 12.552 15.108 -9.003 7 HG2 LYS 1 HG2 LYS 1 13.394 15.622 -11.267 8 HG3 LYS 1 HG1 LYS 1 14.716 15.198 -10.184 9 HD2 LYS 1 HD2 LYS 1 14.993 13.070 -11.155 10 HD3 LYS 1 HD1 LYS 1 13.388 13.098 -11.888 11 HE2 LYS 1 HE2 LYS 1 14.067 14.393 -13.659 12 HE3 LYS 1 HE1 LYS 1 15.273 15.254 -12.702 13 HZ1 LYS 1 HZ1 LYS 1 15.501 12.440 -13.625 14 HZ2 LYS 1 HZ2 LYS 1 16.670 13.297 -12.739 15 HZ3 LYS 1 HZ3 LYS 1 16.289 13.767 -14.326 16 H PHE 2 HN PHE 2 14.971 11.187 -8.747 17 HA PHE 2 HA PHE 2 13.615 9.690 -10.888 18 HB2 PHE 2 HB2 PHE 2 16.329 10.096 -10.251 19 HB3 PHE 2 HB1 PHE 2 15.990 8.407 -9.875 20 HD1 PHE 2 HD2 PHE 2 15.703 10.995 -12.540 21 HD2 PHE 2 HD1 PHE 2 15.645 6.805 -11.596 22 HE1 PHE 2 HE2 PHE 2 15.721 10.449 -14.959 23 HE2 PHE 2 HE1 PHE 2 15.663 6.259 -14.016 24 HZ PHE 2 HZ PHE 2 15.702 8.082 -15.697 25 H ARG 3 HN ARG 3 14.347 7.123 -10.262 26 HA ARG 3 HA ARG 3 12.384 6.426 -8.294 27 HB2 ARG 3 HB2 ARG 3 14.443 4.558 -9.463 28 HB3 ARG 3 HB1 ARG 3 12.818 4.177 -8.893 29 HG2 ARG 3 HG2 ARG 3 13.511 5.863 -11.317 30 HG3 ARG 3 HG1 ARG 3 12.838 4.232 -11.340 31 HD2 ARG 3 HD2 ARG 3 10.900 5.478 -11.577 32 HD3 ARG 3 HD1 ARG 3 10.970 5.332 -9.823 33 HE ARG 3 HE ARG 3 12.391 7.643 -10.574 34 HH11 ARG 3 HH21 ARG 3 9.180 6.351 -10.561 35 HH12 ARG 3 HH22 ARG 3 8.413 7.896 -10.409 36 HH21 ARG 3 HH11 ARG 3 11.391 9.671 -10.375 37 HH22 ARG 3 HH12 ARG 3 9.663 9.775 -10.303 38 H ARG 4 HN ARG 4 15.860 5.615 -8.466 39 HA ARG 4 HA ARG 4 17.376 5.141 -6.799 40 HB2 ARG 4 HB2 ARG 4 15.897 7.311 -5.301 41 HB3 ARG 4 HB1 ARG 4 17.578 6.827 -5.096 42 HG2 ARG 4 HG2 ARG 4 16.373 8.078 -7.581 43 HG3 ARG 4 HG1 ARG 4 17.461 8.870 -6.442 44 HD2 ARG 4 HD2 ARG 4 18.059 6.684 -8.413 45 HD3 ARG 4 HD1 ARG 4 18.922 8.191 -8.139 46 HE ARG 4 HE ARG 4 19.395 5.710 -6.807 47 HH11 ARG 4 HH21 ARG 4 19.293 9.142 -6.369 48 HH12 ARG 4 HH22 ARG 4 20.452 9.150 -5.083 49 HH21 ARG 4 HH11 ARG 4 20.917 5.714 -5.121 50 HH22 ARG 4 HH12 ARG 4 21.370 7.210 -4.376 51 H GLN 5 HN GLN 5 16.438 3.044 -6.413 52 HA GLN 5 HA GLN 5 14.774 2.856 -3.987 53 HB2 GLN 5 HB2 GLN 5 15.373 0.434 -5.575 54 HB3 GLN 5 HB1 GLN 5 13.848 0.968 -4.867 55 HG2 GLN 5 HG2 GLN 5 13.904 2.826 -6.674 56 HG3 GLN 5 HG1 GLN 5 15.118 1.819 -7.464 57 HE21 GLN 5 HE21 GLN 5 11.896 2.444 -7.600 58 HE22 GLN 5 HE22 GLN 5 11.318 0.924 -8.086 59 H ARG 6 HN ARG 6 17.419 1.044 -5.547 60 HA ARG 6 HA ARG 6 19.074 -0.268 -4.603 61 HB2 ARG 6 HB2 ARG 6 19.460 2.054 -2.728 62 HB3 ARG 6 HB1 ARG 6 20.681 1.030 -3.484 63 HG2 ARG 6 HG2 ARG 6 18.900 3.042 -4.893 64 HG3 ARG 6 HG1 ARG 6 20.635 3.193 -4.615 65 HD2 ARG 6 HD2 ARG 6 20.651 2.364 -6.773 66 HD3 ARG 6 HD1 ARG 6 20.701 0.856 -5.866 67 HE ARG 6 HE ARG 6 18.018 1.751 -6.442 68 HH11 ARG 6 HH21 ARG 6 20.803 0.053 -7.595 69 HH12 ARG 6 HH22 ARG 6 19.912 -0.933 -8.706 70 HH21 ARG 6 HH11 ARG 6 16.842 0.460 -7.895 71 HH22 ARG 6 HH12 ARG 6 17.670 -0.704 -8.875 72 HA PRO 7 HA PRO 7 16.670 -1.427 -0.807 73 HB2 PRO 7 HB2 PRO 7 15.900 -3.903 -1.565 74 HB3 PRO 7 HB1 PRO 7 15.023 -2.447 -2.074 75 HG2 PRO 7 HG2 PRO 7 16.961 -4.111 -3.593 76 HG3 PRO 7 HG1 PRO 7 15.468 -3.329 -4.139 77 HD2 PRO 7 HD2 PRO 7 18.012 -2.310 -4.554 78 HD3 PRO 7 HD1 PRO 7 16.524 -1.340 -4.569 79 H ARG 8 HN ARG 8 19.476 -2.360 -2.333 80 HA ARG 8 HA ARG 8 20.183 -4.706 -0.884 81 HB2 ARG 8 HB2 ARG 8 21.936 -2.644 -2.240 82 HB3 ARG 8 HB1 ARG 8 22.474 -4.225 -1.675 83 HG2 ARG 8 HG2 ARG 8 21.860 -5.061 -3.675 84 HG3 ARG 8 HG1 ARG 8 20.185 -4.740 -3.225 85 HD2 ARG 8 HD2 ARG 8 20.790 -3.682 -5.390 86 HD3 ARG 8 HD1 ARG 8 20.321 -2.496 -4.175 87 HE ARG 8 HE ARG 8 23.094 -2.782 -4.004 88 HH11 ARG 8 HH21 ARG 8 20.693 -1.784 -6.290 89 HH12 ARG 8 HH22 ARG 8 21.733 -0.659 -7.097 90 HH21 ARG 8 HH11 ARG 8 24.462 -1.309 -5.059 91 HH22 ARG 8 HH12 ARG 8 23.866 -0.389 -6.401 92 H LEU 9 HN LEU 9 20.656 -1.250 -0.350 93 HA LEU 9 HA LEU 9 21.923 -1.848 2.252 94 HB2 LEU 9 HB2 LEU 9 22.700 0.510 2.174 95 HB3 LEU 9 HB1 LEU 9 23.293 -0.441 0.812 96 HG LEU 9 HG LEU 9 20.757 0.631 0.071 97 HD11 LEU 9 HD11 LEU 9 21.231 3.048 0.250 98 HD12 LEU 9 HD12 LEU 9 22.696 2.693 1.167 99 HD13 LEU 9 HD13 LEU 9 21.114 2.308 1.847 100 HD21 LEU 9 HD21 LEU 9 22.619 0.059 -1.445 101 HD22 LEU 9 HD22 LEU 9 23.586 1.361 -0.755 102 HD23 LEU 9 HD23 LEU 9 22.128 1.737 -1.671 103 H SER 10 HN SER 10 18.963 -1.289 1.036 104 HA SER 10 HA SER 10 18.098 0.586 3.126 105 HB2 SER 10 HB2 SER 10 17.362 0.391 0.508 106 HB3 SER 10 HB1 SER 10 16.086 -0.541 1.288 107 HG SER 10 HG SER 10 16.898 1.944 2.335 108 H HIS 11 HN HIS 11 18.759 -2.533 3.099 109 HA HIS 11 HA HIS 11 16.444 -3.255 4.797 110 HB2 HIS 11 HB2 HIS 11 16.406 -5.431 3.928 111 HB3 HIS 11 HB1 HIS 11 16.678 -4.434 2.498 112 HD2 HIS 11 HD2 HIS 11 19.991 -4.011 3.088 113 HE1 HIS 11 HE1 HIS 11 20.083 -8.209 2.655 114 HE2 HIS 11 HE2 HIS 11 21.498 -6.101 2.660 115 H LYS 12 HN LYS 12 19.548 -2.398 4.910 116 HA LYS 12 HA LYS 12 20.000 -3.560 7.479 117 HB2 LYS 12 HB2 LYS 12 20.566 -5.402 5.692 118 HB3 LYS 12 HB1 LYS 12 22.038 -4.456 5.473 119 HG2 LYS 12 HG2 LYS 12 22.717 -5.876 7.175 120 HG3 LYS 12 HG1 LYS 12 22.084 -4.531 8.124 121 HD2 LYS 12 HD2 LYS 12 19.804 -5.865 7.885 122 HD3 LYS 12 HD1 LYS 12 20.890 -7.234 7.638 123 HE2 LYS 12 HE2 LYS 12 20.371 -7.044 10.014 124 HE3 LYS 12 HE1 LYS 12 22.067 -6.635 9.755 125 HZ1 LYS 12 HZ1 LYS 12 20.544 -4.310 9.448 126 HZ2 LYS 12 HZ2 LYS 12 21.694 -4.663 10.647 127 HZ3 LYS 12 HZ3 LYS 12 20.059 -5.054 10.893 128 H GLY 13 HN GLY 13 21.748 -2.308 4.630 129 HA2 GLY 13 HA2 GLY 13 23.081 -0.439 4.393 130 HA3 GLY 13 HA1 GLY 13 22.520 0.095 5.975 131 HA PRO 14 HA PRO 14 26.229 -3.100 6.650 132 HB2 PRO 14 HB2 PRO 14 27.543 -2.557 4.024 133 HB3 PRO 14 HB1 PRO 14 27.454 -4.066 4.953 134 HG2 PRO 14 HG2 PRO 14 25.965 -3.707 2.789 135 HG3 PRO 14 HG1 PRO 14 25.335 -4.556 4.212 136 HD2 PRO 14 HD2 PRO 14 24.735 -1.780 3.260 137 HD3 PRO 14 HD1 PRO 14 23.671 -2.952 4.072 138 H MET 15 HN MET 15 27.353 -0.659 4.298 139 HA MET 15 HA MET 15 28.718 1.155 4.507 140 HB2 MET 15 HB2 MET 15 27.854 1.240 7.397 141 HB3 MET 15 HB1 MET 15 28.406 2.584 6.403 142 HG2 MET 15 HG2 MET 15 25.846 1.000 6.045 143 HG3 MET 15 HG1 MET 15 25.979 2.678 6.566 144 HE1 MET 15 HE1 MET 15 27.154 4.649 3.659 145 HE2 MET 15 HE2 MET 15 28.455 3.664 4.324 146 HE3 MET 15 HE3 MET 15 27.240 4.349 5.401 147 HA PRO 16 HA PRO 16 32.683 -0.441 5.826 148 HB2 PRO 16 HB2 PRO 16 33.164 2.352 6.793 149 HB3 PRO 16 HB1 PRO 16 34.203 1.316 5.795 150 HG2 PRO 16 HG2 PRO 16 32.781 3.320 4.766 151 HG3 PRO 16 HG1 PRO 16 33.072 1.816 3.876 152 HD2 PRO 16 HD2 PRO 16 30.570 2.808 5.103 153 HD3 PRO 16 HD1 PRO 16 30.803 1.640 3.783 154 H PHE 17 HN PHE 17 30.789 1.660 7.900 155 HA PHE 17 HA PHE 17 32.066 1.063 10.356 156 HB2 PHE 17 HB2 PHE 17 29.198 1.732 10.445 157 HB3 PHE 17 HB1 PHE 17 30.565 2.522 11.231 158 HD1 PHE 17 HD1 PHE 17 32.328 3.248 9.031 159 HD2 PHE 17 HD2 PHE 17 28.038 3.358 9.227 160 HE1 PHE 17 HE1 PHE 17 32.295 5.019 7.299 161 HE2 PHE 17 HE2 PHE 17 28.005 5.129 7.493 162 HZ PHE 17 HZ PHE 17 30.133 5.960 6.529 Start of MODEL 44 1 H1 LYS 1 HT1 LYS 1 10.276 11.394 -3.289 2 H2 LYS 1 HT2 LYS 1 8.842 12.055 -3.916 3 H3 LYS 1 HT3 LYS 1 10.299 12.204 -4.779 4 HA LYS 1 HA LYS 1 9.509 9.488 -4.153 5 HB2 LYS 1 HB2 LYS 1 7.776 9.381 -5.838 6 HB3 LYS 1 HB1 LYS 1 7.342 10.655 -4.699 7 HG2 LYS 1 HG2 LYS 1 7.101 11.949 -6.548 8 HG3 LYS 1 HG1 LYS 1 8.859 12.044 -6.513 9 HD2 LYS 1 HD2 LYS 1 8.761 9.820 -7.889 10 HD3 LYS 1 HD1 LYS 1 7.097 10.301 -8.222 11 HE2 LYS 1 HE2 LYS 1 9.556 11.995 -8.755 12 HE3 LYS 1 HE1 LYS 1 8.631 11.120 -9.977 13 HZ1 LYS 1 HZ1 LYS 1 7.386 12.935 -10.129 14 HZ2 LYS 1 HZ2 LYS 1 8.079 13.632 -8.742 15 HZ3 LYS 1 HZ3 LYS 1 6.766 12.564 -8.595 16 H PHE 2 HN PHE 2 10.267 8.105 -5.821 17 HA PHE 2 HA PHE 2 11.401 8.957 -8.254 18 HB2 PHE 2 HB2 PHE 2 13.835 8.583 -7.601 19 HB3 PHE 2 HB1 PHE 2 13.111 10.087 -7.033 20 HD1 PHE 2 HD2 PHE 2 14.126 6.663 -6.042 21 HD2 PHE 2 HD1 PHE 2 12.732 10.496 -4.693 22 HE1 PHE 2 HE2 PHE 2 14.626 6.021 -3.701 23 HE2 PHE 2 HE1 PHE 2 13.233 9.853 -2.350 24 HZ PHE 2 HZ PHE 2 14.180 7.615 -1.854 25 H ARG 3 HN ARG 3 13.440 7.146 -8.612 26 HA ARG 3 HA ARG 3 12.011 4.589 -8.294 27 HB2 ARG 3 HB2 ARG 3 14.157 5.440 -10.246 28 HB3 ARG 3 HB1 ARG 3 13.461 3.821 -10.162 29 HG2 ARG 3 HG2 ARG 3 11.361 4.540 -10.898 30 HG3 ARG 3 HG1 ARG 3 11.657 6.211 -10.415 31 HD2 ARG 3 HD2 ARG 3 13.460 5.041 -12.477 32 HD3 ARG 3 HD1 ARG 3 11.815 5.431 -12.969 33 HE ARG 3 HE ARG 3 12.888 7.628 -11.558 34 HH11 ARG 3 HH21 ARG 3 13.258 5.869 -14.517 35 HH12 ARG 3 HH22 ARG 3 13.828 7.233 -15.416 36 HH21 ARG 3 HH11 ARG 3 13.636 9.421 -12.733 37 HH22 ARG 3 HH12 ARG 3 14.044 9.244 -14.408 38 H ARG 4 HN ARG 4 15.444 5.206 -8.887 39 HA ARG 4 HA ARG 4 17.288 4.156 -7.968 40 HB2 ARG 4 HB2 ARG 4 15.892 5.132 -5.466 41 HB3 ARG 4 HB1 ARG 4 17.602 4.724 -5.596 42 HG2 ARG 4 HG2 ARG 4 16.578 6.662 -7.601 43 HG3 ARG 4 HG1 ARG 4 16.646 7.241 -5.939 44 HD2 ARG 4 HD2 ARG 4 18.741 7.492 -7.504 45 HD3 ARG 4 HD1 ARG 4 18.956 7.037 -5.816 46 HE ARG 4 HE ARG 4 18.748 4.634 -7.050 47 HH11 ARG 4 HH21 ARG 4 20.606 7.487 -7.672 48 HH12 ARG 4 HH22 ARG 4 21.928 6.632 -8.391 49 HH21 ARG 4 HH11 ARG 4 20.478 3.509 -7.993 50 HH22 ARG 4 HH12 ARG 4 21.858 4.382 -8.571 51 H GLN 5 HN GLN 5 17.027 1.991 -8.422 52 HA GLN 5 HA GLN 5 15.528 0.336 -6.514 53 HB2 GLN 5 HB2 GLN 5 15.942 -1.482 -8.172 54 HB3 GLN 5 HB1 GLN 5 15.069 -0.110 -8.854 55 HG2 GLN 5 HG2 GLN 5 16.651 -0.040 -10.459 56 HG3 GLN 5 HG1 GLN 5 17.763 0.541 -9.222 57 HE21 GLN 5 HE21 GLN 5 19.571 -0.750 -8.871 58 HE22 GLN 5 HE22 GLN 5 19.697 -2.383 -9.316 59 H ARG 6 HN ARG 6 17.406 1.113 -5.017 60 HA ARG 6 HA ARG 6 19.488 -0.979 -5.097 61 HB2 ARG 6 HB2 ARG 6 19.889 1.794 -5.399 62 HB3 ARG 6 HB1 ARG 6 20.418 1.426 -3.764 63 HG2 ARG 6 HG2 ARG 6 22.334 1.083 -5.118 64 HG3 ARG 6 HG1 ARG 6 21.721 -0.538 -4.804 65 HD2 ARG 6 HD2 ARG 6 21.946 -0.692 -7.090 66 HD3 ARG 6 HD1 ARG 6 20.324 -0.007 -7.035 67 HE ARG 6 HE ARG 6 21.838 2.212 -7.094 68 HH11 ARG 6 HH21 ARG 6 21.934 -0.733 -8.908 69 HH12 ARG 6 HH22 ARG 6 22.574 0.007 -10.337 70 HH21 ARG 6 HH11 ARG 6 22.680 3.189 -8.962 71 HH22 ARG 6 HH12 ARG 6 22.996 2.227 -10.368 72 HA PRO 7 HA PRO 7 17.059 -0.647 -1.031 73 HB2 PRO 7 HB2 PRO 7 15.945 -3.161 -1.163 74 HB3 PRO 7 HB1 PRO 7 15.137 -1.687 -1.731 75 HG2 PRO 7 HG2 PRO 7 16.584 -3.772 -3.284 76 HG3 PRO 7 HG1 PRO 7 15.106 -2.883 -3.690 77 HD2 PRO 7 HD2 PRO 7 17.529 -2.248 -4.766 78 HD3 PRO 7 HD1 PRO 7 16.264 -1.034 -4.465 79 H ARG 8 HN ARG 8 19.368 -2.589 -2.559 80 HA ARG 8 HA ARG 8 20.022 -4.665 -0.937 81 HB2 ARG 8 HB2 ARG 8 22.134 -2.702 -1.818 82 HB3 ARG 8 HB1 ARG 8 22.263 -4.456 -1.673 83 HG2 ARG 8 HG2 ARG 8 20.699 -2.883 -3.735 84 HG3 ARG 8 HG1 ARG 8 22.047 -3.984 -4.016 85 HD2 ARG 8 HD2 ARG 8 19.230 -4.659 -3.174 86 HD3 ARG 8 HD1 ARG 8 20.125 -5.248 -4.573 87 HE ARG 8 HE ARG 8 21.477 -6.003 -2.201 88 HH11 ARG 8 HH21 ARG 8 18.613 -6.640 -4.036 89 HH12 ARG 8 HH22 ARG 8 18.466 -8.278 -3.495 90 HH21 ARG 8 HH11 ARG 8 21.288 -8.149 -1.485 91 HH22 ARG 8 HH12 ARG 8 19.978 -9.132 -2.052 92 H LEU 9 HN LEU 9 20.141 -1.298 -0.166 93 HA LEU 9 HA LEU 9 21.466 -1.883 2.414 94 HB2 LEU 9 HB2 LEU 9 21.642 0.695 2.465 95 HB3 LEU 9 HB1 LEU 9 22.698 -0.185 1.359 96 HG LEU 9 HG LEU 9 20.061 0.506 0.232 97 HD11 LEU 9 HD11 LEU 9 20.387 2.540 1.511 98 HD12 LEU 9 HD12 LEU 9 20.773 2.884 -0.175 99 HD13 LEU 9 HD13 LEU 9 22.069 2.644 0.996 100 HD21 LEU 9 HD21 LEU 9 22.922 0.927 -0.694 101 HD22 LEU 9 HD22 LEU 9 21.480 1.097 -1.694 102 HD23 LEU 9 HD23 LEU 9 21.931 -0.485 -1.060 103 H SER 10 HN SER 10 18.491 -1.024 0.951 104 HA SER 10 HA SER 10 17.226 0.505 2.900 105 HB2 SER 10 HB2 SER 10 16.038 0.198 0.895 106 HB3 SER 10 HB1 SER 10 16.214 -1.554 0.956 107 HG SER 10 HG SER 10 14.383 0.103 2.177 108 H HIS 11 HN HIS 11 18.178 -2.806 2.968 109 HA HIS 11 HA HIS 11 16.779 -3.166 5.550 110 HB2 HIS 11 HB2 HIS 11 16.458 -5.464 5.052 111 HB3 HIS 11 HB1 HIS 11 15.982 -4.592 3.594 112 HD2 HIS 11 HD2 HIS 11 18.747 -4.224 2.021 113 HE1 HIS 11 HE1 HIS 11 19.466 -8.322 2.735 114 HE2 HIS 11 HE2 HIS 11 20.143 -6.319 1.328 115 H LYS 12 HN LYS 12 19.737 -3.021 3.896 116 HA LYS 12 HA LYS 12 21.143 -4.118 6.255 117 HB2 LYS 12 HB2 LYS 12 21.312 -5.686 4.356 118 HB3 LYS 12 HB1 LYS 12 21.992 -4.398 3.363 119 HG2 LYS 12 HG2 LYS 12 24.041 -4.679 4.258 120 HG3 LYS 12 HG1 LYS 12 23.399 -4.624 5.900 121 HD2 LYS 12 HD2 LYS 12 23.185 -7.069 4.127 122 HD3 LYS 12 HD1 LYS 12 24.516 -6.812 5.255 123 HE2 LYS 12 HE2 LYS 12 23.249 -7.411 7.023 124 HE3 LYS 12 HE1 LYS 12 21.933 -6.349 6.521 125 HZ1 LYS 12 HZ1 LYS 12 22.071 -9.128 6.319 126 HZ2 LYS 12 HZ2 LYS 12 22.081 -8.507 4.738 127 HZ3 LYS 12 HZ3 LYS 12 20.821 -8.104 5.803 128 H GLY 13 HN GLY 13 20.408 -1.395 5.802 129 HA2 GLY 13 HA2 GLY 13 22.874 -0.107 6.301 130 HA3 GLY 13 HA1 GLY 13 22.391 0.199 4.636 131 HA PRO 14 HA PRO 14 18.816 1.843 7.662 132 HB2 PRO 14 HB2 PRO 14 20.727 2.455 9.881 133 HB3 PRO 14 HB1 PRO 14 19.026 1.958 9.961 134 HG2 PRO 14 HG2 PRO 14 20.975 0.240 10.489 135 HG3 PRO 14 HG1 PRO 14 19.516 -0.259 9.614 136 HD2 PRO 14 HD2 PRO 14 22.274 0.201 8.561 137 HD3 PRO 14 HD1 PRO 14 21.029 -0.943 8.009 138 H MET 15 HN MET 15 21.911 3.328 8.651 139 HA MET 15 HA MET 15 22.763 5.425 8.363 140 HB2 MET 15 HB2 MET 15 21.454 4.816 5.750 141 HB3 MET 15 HB1 MET 15 22.029 6.459 6.030 142 HG2 MET 15 HG2 MET 15 24.266 5.656 6.511 143 HG3 MET 15 HG1 MET 15 23.721 3.980 6.437 144 HE1 MET 15 HE1 MET 15 22.184 3.258 4.153 145 HE2 MET 15 HE2 MET 15 23.761 2.583 4.553 146 HE3 MET 15 HE3 MET 15 23.403 3.043 2.890 147 HA PRO 16 HA PRO 16 20.055 8.499 10.028 148 HB2 PRO 16 HB2 PRO 16 20.925 10.232 7.740 149 HB3 PRO 16 HB1 PRO 16 20.815 10.627 9.467 150 HG2 PRO 16 HG2 PRO 16 23.141 10.094 8.294 151 HG3 PRO 16 HG1 PRO 16 22.798 9.594 9.959 152 HD2 PRO 16 HD2 PRO 16 23.025 7.937 7.520 153 HD3 PRO 16 HD1 PRO 16 23.226 7.477 9.224 154 H PHE 17 HN PHE 17 20.051 8.079 6.522 155 HA PHE 17 HA PHE 17 17.416 9.128 6.130 156 HB2 PHE 17 HB2 PHE 17 18.368 7.342 4.048 157 HB3 PHE 17 HB1 PHE 17 18.011 9.066 3.966 158 HD1 PHE 17 HD1 PHE 17 19.816 10.444 5.609 159 HD2 PHE 17 HD2 PHE 17 20.546 6.836 3.394 160 HE1 PHE 17 HE1 PHE 17 22.242 10.950 5.584 161 HE2 PHE 17 HE2 PHE 17 22.972 7.341 3.371 162 HZ PHE 17 HZ PHE 17 23.821 9.398 4.465 Start of MODEL 45 1 H1 LYS 1 HT1 LYS 1 18.075 5.285 -3.632 2 H2 LYS 1 HT2 LYS 1 18.745 5.696 -2.126 3 H3 LYS 1 HT3 LYS 1 19.759 5.373 -3.450 4 HA LYS 1 HA LYS 1 19.198 7.821 -2.717 5 HB2 LYS 1 HB2 LYS 1 20.173 6.521 -5.042 6 HB3 LYS 1 HB1 LYS 1 19.070 7.782 -5.593 7 HG2 LYS 1 HG2 LYS 1 21.345 8.193 -3.630 8 HG3 LYS 1 HG1 LYS 1 21.381 8.642 -5.335 9 HD2 LYS 1 HD2 LYS 1 18.997 9.745 -4.309 10 HD3 LYS 1 HD1 LYS 1 20.240 10.087 -3.105 11 HE2 LYS 1 HE2 LYS 1 20.445 10.695 -6.069 12 HE3 LYS 1 HE1 LYS 1 20.141 11.879 -4.798 13 HZ1 LYS 1 HZ1 LYS 1 22.510 11.671 -5.537 14 HZ2 LYS 1 HZ2 LYS 1 22.530 10.125 -4.832 15 HZ3 LYS 1 HZ3 LYS 1 22.259 11.498 -3.868 16 H PHE 2 HN PHE 2 17.625 9.352 -2.825 17 HA PHE 2 HA PHE 2 15.466 10.154 -2.909 18 HB2 PHE 2 HB2 PHE 2 16.442 9.769 -5.495 19 HB3 PHE 2 HB1 PHE 2 14.818 9.085 -5.531 20 HD1 PHE 2 HD1 PHE 2 16.699 12.104 -4.360 21 HD2 PHE 2 HD2 PHE 2 12.956 10.500 -5.729 22 HE1 PHE 2 HE1 PHE 2 15.736 14.389 -4.406 23 HE2 PHE 2 HE2 PHE 2 11.995 12.786 -5.776 24 HZ PHE 2 HZ PHE 2 13.384 14.730 -5.115 25 H ARG 3 HN ARG 3 13.189 9.236 -4.225 26 HA ARG 3 HA ARG 3 12.070 7.461 -2.421 27 HB2 ARG 3 HB2 ARG 3 11.305 7.812 -5.330 28 HB3 ARG 3 HB1 ARG 3 10.279 7.144 -4.059 29 HG2 ARG 3 HG2 ARG 3 10.302 9.254 -2.856 30 HG3 ARG 3 HG1 ARG 3 11.464 9.934 -3.996 31 HD2 ARG 3 HD2 ARG 3 8.875 8.842 -5.037 32 HD3 ARG 3 HD1 ARG 3 8.886 10.431 -4.274 33 HE ARG 3 HE ARG 3 10.984 10.312 -6.160 34 HH11 ARG 3 HH21 ARG 3 7.529 10.338 -5.951 35 HH12 ARG 3 HH22 ARG 3 7.306 11.099 -7.490 36 HH21 ARG 3 HH11 ARG 3 10.698 11.309 -8.179 37 HH22 ARG 3 HH12 ARG 3 9.098 11.649 -8.752 38 H ARG 4 HN ARG 4 13.669 6.780 -5.498 39 HA ARG 4 HA ARG 4 13.168 4.178 -5.990 40 HB2 ARG 4 HB2 ARG 4 16.019 5.152 -5.950 41 HB3 ARG 4 HB1 ARG 4 15.263 4.010 -7.061 42 HG2 ARG 4 HG2 ARG 4 14.793 6.994 -6.893 43 HG3 ARG 4 HG1 ARG 4 15.470 6.087 -8.245 44 HD2 ARG 4 HD2 ARG 4 12.627 6.104 -7.244 45 HD3 ARG 4 HD1 ARG 4 13.220 6.478 -8.859 46 HE ARG 4 HE ARG 4 13.716 3.756 -7.955 47 HH11 ARG 4 HH21 ARG 4 11.639 5.966 -9.625 48 HH12 ARG 4 HH22 ARG 4 10.864 4.737 -10.563 49 HH21 ARG 4 HH11 ARG 4 12.702 2.143 -9.185 50 HH22 ARG 4 HH12 ARG 4 11.463 2.573 -10.315 51 H GLN 5 HN GLN 5 12.650 3.048 -4.153 52 HA GLN 5 HA GLN 5 14.325 2.712 -1.897 53 HB2 GLN 5 HB2 GLN 5 12.833 0.487 -1.817 54 HB3 GLN 5 HB1 GLN 5 12.184 2.070 -1.388 55 HG2 GLN 5 HG2 GLN 5 11.028 2.297 -3.395 56 HG3 GLN 5 HG1 GLN 5 12.108 1.201 -4.259 57 HE21 GLN 5 HE21 GLN 5 10.938 -0.613 -4.850 58 HE22 GLN 5 HE22 GLN 5 9.839 -1.432 -3.847 59 H ARG 6 HN ARG 6 16.301 1.856 -2.000 60 HA ARG 6 HA ARG 6 16.724 -0.523 -3.711 61 HB2 ARG 6 HB2 ARG 6 18.248 1.955 -3.412 62 HB3 ARG 6 HB1 ARG 6 19.239 0.511 -3.213 63 HG2 ARG 6 HG2 ARG 6 19.156 1.187 -5.579 64 HG3 ARG 6 HG1 ARG 6 18.378 -0.378 -5.349 65 HD2 ARG 6 HD2 ARG 6 16.520 1.844 -4.998 66 HD3 ARG 6 HD1 ARG 6 17.247 1.826 -6.601 67 HE ARG 6 HE ARG 6 15.467 -0.189 -5.476 68 HH11 ARG 6 HH21 ARG 6 17.746 0.707 -7.919 69 HH12 ARG 6 HH22 ARG 6 17.200 -0.477 -9.057 70 HH21 ARG 6 HH11 ARG 6 14.740 -1.741 -6.965 71 HH22 ARG 6 HH12 ARG 6 15.499 -1.864 -8.518 72 HA PRO 7 HA PRO 7 17.031 -1.887 0.734 73 HB2 PRO 7 HB2 PRO 7 16.715 -4.468 -0.718 74 HB3 PRO 7 HB1 PRO 7 15.909 -3.896 0.754 75 HG2 PRO 7 HG2 PRO 7 14.642 -3.975 -1.586 76 HG3 PRO 7 HG1 PRO 7 14.347 -2.685 -0.408 77 HD2 PRO 7 HD2 PRO 7 15.875 -2.581 -2.971 78 HD3 PRO 7 HD1 PRO 7 14.937 -1.307 -2.160 79 H ARG 8 HN ARG 8 18.625 -2.964 -2.209 80 HA ARG 8 HA ARG 8 20.568 -4.682 -1.416 81 HB2 ARG 8 HB2 ARG 8 20.878 -2.270 -3.210 82 HB3 ARG 8 HB1 ARG 8 22.060 -3.574 -3.093 83 HG2 ARG 8 HG2 ARG 8 20.860 -4.832 -4.522 84 HG3 ARG 8 HG1 ARG 8 19.451 -4.720 -3.468 85 HD2 ARG 8 HD2 ARG 8 19.087 -3.824 -5.800 86 HD3 ARG 8 HD1 ARG 8 18.732 -2.677 -4.510 87 HE ARG 8 HE ARG 8 21.342 -2.165 -5.122 88 HH11 ARG 8 HH21 ARG 8 18.403 -2.419 -6.931 89 HH12 ARG 8 HH22 ARG 8 18.896 -1.290 -8.149 90 HH21 ARG 8 HH11 ARG 8 21.995 -0.688 -6.717 91 HH22 ARG 8 HH12 ARG 8 20.927 -0.310 -8.028 92 H LEU 9 HN LEU 9 20.187 -1.401 -0.438 93 HA LEU 9 HA LEU 9 22.571 -1.662 1.281 94 HB2 LEU 9 HB2 LEU 9 23.213 0.649 0.840 95 HB3 LEU 9 HB1 LEU 9 23.179 -0.262 -0.669 96 HG LEU 9 HG LEU 9 20.568 0.722 -0.352 97 HD11 LEU 9 HD11 LEU 9 21.412 2.278 1.362 98 HD12 LEU 9 HD12 LEU 9 20.936 3.153 -0.093 99 HD13 LEU 9 HD13 LEU 9 22.643 2.854 0.238 100 HD21 LEU 9 HD21 LEU 9 21.239 2.163 -2.299 101 HD22 LEU 9 HD22 LEU 9 21.706 0.473 -2.484 102 HD23 LEU 9 HD23 LEU 9 22.911 1.676 -2.023 103 H SER 10 HN SER 10 19.339 -1.310 1.143 104 HA SER 10 HA SER 10 19.270 0.038 3.757 105 HB2 SER 10 HB2 SER 10 17.458 0.661 1.419 106 HB3 SER 10 HB1 SER 10 17.199 1.231 3.065 107 HG SER 10 HG SER 10 18.427 2.816 2.393 108 H HIS 11 HN HIS 11 19.108 -2.766 2.842 109 HA HIS 11 HA HIS 11 16.396 -3.644 3.037 110 HB2 HIS 11 HB2 HIS 11 17.330 -5.866 3.145 111 HB3 HIS 11 HB1 HIS 11 18.268 -4.936 1.975 112 HD2 HIS 11 HD2 HIS 11 19.986 -3.383 4.574 113 HE1 HIS 11 HE1 HIS 11 21.518 -7.291 5.024 114 HE2 HIS 11 HE2 HIS 11 21.876 -4.849 5.621 115 H LYS 12 HN LYS 12 18.544 -2.407 5.302 116 HA LYS 12 HA LYS 12 16.798 -3.189 7.494 117 HB2 LYS 12 HB2 LYS 12 18.642 -4.973 7.206 118 HB3 LYS 12 HB1 LYS 12 19.745 -3.731 7.802 119 HG2 LYS 12 HG2 LYS 12 18.361 -3.470 9.830 120 HG3 LYS 12 HG1 LYS 12 17.261 -4.716 9.238 121 HD2 LYS 12 HD2 LYS 12 19.927 -5.746 9.101 122 HD3 LYS 12 HD1 LYS 12 19.679 -5.069 10.712 123 HE2 LYS 12 HE2 LYS 12 18.966 -7.408 10.693 124 HE3 LYS 12 HE1 LYS 12 17.559 -6.364 10.896 125 HZ1 LYS 12 HZ1 LYS 12 16.693 -7.269 9.090 126 HZ2 LYS 12 HZ2 LYS 12 18.077 -8.226 8.858 127 HZ3 LYS 12 HZ3 LYS 12 17.986 -6.678 8.163 128 H GLY 13 HN GLY 13 16.516 -0.817 7.110 129 HA2 GLY 13 HA2 GLY 13 18.058 0.655 9.045 130 HA3 GLY 13 HA1 GLY 13 18.361 1.178 7.392 131 HA PRO 14 HA PRO 14 14.738 3.607 6.853 132 HB2 PRO 14 HB2 PRO 14 13.303 1.331 5.529 133 HB3 PRO 14 HB1 PRO 14 13.465 3.019 5.004 134 HG2 PRO 14 HG2 PRO 14 14.918 1.102 3.893 135 HG3 PRO 14 HG1 PRO 14 15.599 2.708 4.208 136 HD2 PRO 14 HD2 PRO 14 16.116 0.140 5.626 137 HD3 PRO 14 HD1 PRO 14 17.181 1.546 5.410 138 H MET 15 HN MET 15 12.474 3.891 7.550 139 HA MET 15 HA MET 15 11.896 3.135 10.085 140 HB2 MET 15 HB2 MET 15 10.286 4.045 7.792 141 HB3 MET 15 HB1 MET 15 9.370 3.221 9.052 142 HG2 MET 15 HG2 MET 15 10.038 4.768 10.713 143 HG3 MET 15 HG1 MET 15 11.360 5.388 9.727 144 HE1 MET 15 HE1 MET 15 11.147 6.215 7.573 145 HE2 MET 15 HE2 MET 15 10.215 7.693 7.354 146 HE3 MET 15 HE3 MET 15 9.625 6.181 6.673 147 HA PRO 16 HA PRO 16 10.851 -1.122 10.592 148 HB2 PRO 16 HB2 PRO 16 8.051 -0.208 11.151 149 HB3 PRO 16 HB1 PRO 16 9.055 -1.356 12.055 150 HG2 PRO 16 HG2 PRO 16 8.686 1.141 12.887 151 HG3 PRO 16 HG1 PRO 16 10.233 0.305 13.105 152 HD2 PRO 16 HD2 PRO 16 9.550 2.522 11.269 153 HD3 PRO 16 HD1 PRO 16 11.132 2.031 11.914 154 H PHE 17 HN PHE 17 8.462 0.831 8.852 155 HA PHE 17 HA PHE 17 7.325 -1.339 7.397 156 HB2 PHE 17 HB2 PHE 17 7.066 1.246 6.109 157 HB3 PHE 17 HB1 PHE 17 5.820 0.217 6.810 158 HD1 PHE 17 HD2 PHE 17 6.223 0.048 9.575 159 HD2 PHE 17 HD1 PHE 17 7.104 3.388 7.020 160 HE1 PHE 17 HE2 PHE 17 6.047 1.580 11.516 161 HE2 PHE 17 HE1 PHE 17 6.930 4.918 8.962 162 HZ PHE 17 HZ PHE 17 6.401 4.015 11.209 Start of MODEL 46 1 H1 LYS 1 HT1 LYS 1 15.305 11.611 -10.901 2 H2 LYS 1 HT2 LYS 1 15.542 9.954 -10.606 3 H3 LYS 1 HT3 LYS 1 16.854 10.937 -11.053 4 HA LYS 1 HA LYS 1 16.622 10.309 -8.604 5 HB2 LYS 1 HB2 LYS 1 17.513 12.673 -9.970 6 HB3 LYS 1 HB1 LYS 1 16.836 13.142 -8.410 7 HG2 LYS 1 HG2 LYS 1 18.872 10.925 -8.773 8 HG3 LYS 1 HG1 LYS 1 19.283 12.577 -8.313 9 HD2 LYS 1 HD2 LYS 1 18.696 12.205 -6.172 10 HD3 LYS 1 HD1 LYS 1 17.129 11.557 -6.659 11 HE2 LYS 1 HE2 LYS 1 18.067 9.361 -7.015 12 HE3 LYS 1 HE1 LYS 1 19.706 9.971 -6.785 13 HZ1 LYS 1 HZ1 LYS 1 19.424 10.167 -4.544 14 HZ2 LYS 1 HZ2 LYS 1 18.419 8.829 -4.841 15 HZ3 LYS 1 HZ3 LYS 1 17.744 10.376 -4.645 16 H PHE 2 HN PHE 2 15.089 10.082 -7.113 17 HA PHE 2 HA PHE 2 13.234 12.214 -6.518 18 HB2 PHE 2 HB2 PHE 2 11.555 9.930 -6.844 19 HB3 PHE 2 HB1 PHE 2 11.459 11.486 -7.669 20 HD1 PHE 2 HD2 PHE 2 12.953 8.091 -7.800 21 HD2 PHE 2 HD1 PHE 2 12.275 11.772 -9.907 22 HE1 PHE 2 HE2 PHE 2 13.711 7.024 -9.908 23 HE2 PHE 2 HE1 PHE 2 13.033 10.706 -12.013 24 HZ PHE 2 HZ PHE 2 13.751 8.333 -12.014 25 H ARG 3 HN ARG 3 13.049 8.687 -6.094 26 HA ARG 3 HA ARG 3 13.396 9.089 -3.181 27 HB2 ARG 3 HB2 ARG 3 11.559 7.149 -4.603 28 HB3 ARG 3 HB1 ARG 3 11.809 7.212 -2.860 29 HG2 ARG 3 HG2 ARG 3 10.817 9.546 -4.530 30 HG3 ARG 3 HG1 ARG 3 9.762 8.459 -3.627 31 HD2 ARG 3 HD2 ARG 3 10.021 9.949 -1.935 32 HD3 ARG 3 HD1 ARG 3 11.585 9.180 -1.699 33 HE ARG 3 HE ARG 3 11.852 11.186 -3.665 34 HH11 ARG 3 HH21 ARG 3 11.219 10.774 -0.287 35 HH12 ARG 3 HH22 ARG 3 11.918 12.292 0.168 36 HH21 ARG 3 HH11 ARG 3 12.770 13.176 -3.074 37 HH22 ARG 3 HH12 ARG 3 12.796 13.651 -1.408 38 H ARG 4 HN ARG 4 13.338 6.461 -5.600 39 HA ARG 4 HA ARG 4 14.644 4.583 -5.821 40 HB2 ARG 4 HB2 ARG 4 16.793 6.526 -4.936 41 HB3 ARG 4 HB1 ARG 4 17.067 4.998 -5.771 42 HG2 ARG 4 HG2 ARG 4 15.163 6.909 -7.047 43 HG3 ARG 4 HG1 ARG 4 16.870 7.342 -7.081 44 HD2 ARG 4 HD2 ARG 4 15.798 5.844 -8.989 45 HD3 ARG 4 HD1 ARG 4 17.442 5.560 -8.428 46 HE ARG 4 HE ARG 4 15.994 3.951 -6.805 47 HH11 ARG 4 HH21 ARG 4 16.035 4.471 -10.226 48 HH12 ARG 4 HH22 ARG 4 15.539 2.859 -10.613 49 HH21 ARG 4 HH11 ARG 4 15.338 1.838 -7.307 50 HH22 ARG 4 HH12 ARG 4 15.146 1.368 -8.962 51 H GLN 5 HN GLN 5 14.114 3.063 -4.351 52 HA GLN 5 HA GLN 5 14.851 3.359 -1.555 53 HB2 GLN 5 HB2 GLN 5 13.806 0.769 -2.528 54 HB3 GLN 5 HB1 GLN 5 13.311 1.735 -1.138 55 HG2 GLN 5 HG2 GLN 5 12.576 2.182 -4.040 56 HG3 GLN 5 HG1 GLN 5 11.493 1.765 -2.715 57 HE21 GLN 5 HE21 GLN 5 11.104 4.131 -4.311 58 HE22 GLN 5 HE22 GLN 5 11.359 5.481 -3.315 59 H ARG 6 HN ARG 6 15.310 0.716 -3.909 60 HA ARG 6 HA ARG 6 16.980 -0.852 -4.103 61 HB2 ARG 6 HB2 ARG 6 18.780 1.445 -3.313 62 HB3 ARG 6 HB1 ARG 6 19.204 0.039 -4.292 63 HG2 ARG 6 HG2 ARG 6 17.179 2.170 -5.043 64 HG3 ARG 6 HG1 ARG 6 18.797 2.000 -5.725 65 HD2 ARG 6 HD2 ARG 6 18.007 -0.448 -6.256 66 HD3 ARG 6 HD1 ARG 6 16.394 0.239 -6.094 67 HE ARG 6 HE ARG 6 17.587 1.975 -7.787 68 HH11 ARG 6 HH21 ARG 6 17.387 -1.478 -7.663 69 HH12 ARG 6 HH22 ARG 6 17.468 -1.682 -9.380 70 HH21 ARG 6 HH11 ARG 6 17.696 1.714 -10.041 71 HH22 ARG 6 HH12 ARG 6 17.643 0.124 -10.727 72 HA PRO 7 HA PRO 7 16.970 -1.458 0.538 73 HB2 PRO 7 HB2 PRO 7 16.458 -4.217 -0.460 74 HB3 PRO 7 HB1 PRO 7 15.654 -3.321 0.843 75 HG2 PRO 7 HG2 PRO 7 14.475 -3.727 -1.514 76 HG3 PRO 7 HG1 PRO 7 14.244 -2.228 -0.597 77 HD2 PRO 7 HD2 PRO 7 15.895 -2.705 -3.045 78 HD3 PRO 7 HD1 PRO 7 15.007 -1.246 -2.548 79 H ARG 8 HN ARG 8 18.624 -2.862 -2.175 80 HA ARG 8 HA ARG 8 20.374 -4.679 -1.149 81 HB2 ARG 8 HB2 ARG 8 21.352 -2.457 -2.938 82 HB3 ARG 8 HB1 ARG 8 21.861 -4.144 -2.911 83 HG2 ARG 8 HG2 ARG 8 19.213 -3.033 -3.868 84 HG3 ARG 8 HG1 ARG 8 20.421 -3.900 -4.815 85 HD2 ARG 8 HD2 ARG 8 18.588 -4.989 -2.679 86 HD3 ARG 8 HD1 ARG 8 18.758 -5.520 -4.350 87 HE ARG 8 HE ARG 8 21.225 -5.836 -2.986 88 HH11 ARG 8 HH21 ARG 8 18.019 -7.120 -3.201 89 HH12 ARG 8 HH22 ARG 8 18.480 -8.717 -2.718 90 HH21 ARG 8 HH11 ARG 8 21.836 -7.928 -2.352 91 HH22 ARG 8 HH12 ARG 8 20.640 -9.175 -2.237 92 H LEU 9 HN LEU 9 20.299 -1.248 -0.559 93 HA LEU 9 HA LEU 9 22.626 -1.530 1.253 94 HB2 LEU 9 HB2 LEU 9 23.053 0.884 0.844 95 HB3 LEU 9 HB1 LEU 9 23.211 -0.091 -0.618 96 HG LEU 9 HG LEU 9 20.473 0.720 -0.348 97 HD11 LEU 9 HD11 LEU 9 22.485 2.990 -0.281 98 HD12 LEU 9 HD12 LEU 9 21.392 2.564 1.036 99 HD13 LEU 9 HD13 LEU 9 20.742 3.157 -0.493 100 HD21 LEU 9 HD21 LEU 9 20.972 1.784 -2.550 101 HD22 LEU 9 HD22 LEU 9 21.568 0.127 -2.457 102 HD23 LEU 9 HD23 LEU 9 22.687 1.479 -2.281 103 H SER 10 HN SER 10 19.386 -1.331 1.223 104 HA SER 10 HA SER 10 19.332 -0.040 3.862 105 HB2 SER 10 HB2 SER 10 18.459 1.316 1.633 106 HB3 SER 10 HB1 SER 10 16.977 0.576 2.230 107 HG SER 10 HG SER 10 17.412 1.499 4.256 108 H HIS 11 HN HIS 11 19.209 -2.809 2.898 109 HA HIS 11 HA HIS 11 16.512 -3.738 3.062 110 HB2 HIS 11 HB2 HIS 11 17.486 -5.950 3.130 111 HB3 HIS 11 HB1 HIS 11 18.383 -4.979 1.961 112 HD2 HIS 11 HD2 HIS 11 20.397 -3.433 4.109 113 HE1 HIS 11 HE1 HIS 11 21.535 -7.342 5.227 114 HE2 HIS 11 HE2 HIS 11 22.194 -4.891 5.318 115 H LYS 12 HN LYS 12 18.296 -2.265 5.346 116 HA LYS 12 HA LYS 12 16.733 -3.437 7.505 117 HB2 LYS 12 HB2 LYS 12 19.139 -4.581 7.132 118 HB3 LYS 12 HB1 LYS 12 19.628 -3.210 8.128 119 HG2 LYS 12 HG2 LYS 12 19.106 -4.827 9.741 120 HG3 LYS 12 HG1 LYS 12 17.603 -3.911 9.634 121 HD2 LYS 12 HD2 LYS 12 16.687 -5.986 9.350 122 HD3 LYS 12 HD1 LYS 12 17.176 -5.734 7.674 123 HE2 LYS 12 HE2 LYS 12 18.799 -7.158 9.804 124 HE3 LYS 12 HE1 LYS 12 17.953 -7.927 8.462 125 HZ1 LYS 12 HZ1 LYS 12 20.180 -7.699 7.792 126 HZ2 LYS 12 HZ2 LYS 12 20.274 -6.092 8.337 127 HZ3 LYS 12 HZ3 LYS 12 19.337 -6.476 6.973 128 H GLY 13 HN GLY 13 16.723 -0.883 6.227 129 HA2 GLY 13 HA2 GLY 13 16.435 0.885 8.277 130 HA3 GLY 13 HA1 GLY 13 18.148 1.002 7.888 131 HA PRO 14 HA PRO 14 15.503 2.161 3.845 132 HB2 PRO 14 HB2 PRO 14 13.221 3.243 5.450 133 HB3 PRO 14 HB1 PRO 14 13.209 2.465 3.855 134 HG2 PRO 14 HG2 PRO 14 12.428 1.149 6.020 135 HG3 PRO 14 HG1 PRO 14 13.352 0.347 4.737 136 HD2 PRO 14 HD2 PRO 14 14.258 1.203 7.450 137 HD3 PRO 14 HD1 PRO 14 14.803 -0.167 6.457 138 H MET 15 HN MET 15 14.500 4.188 6.609 139 HA MET 15 HA MET 15 14.889 6.374 7.130 140 HB2 MET 15 HB2 MET 15 17.493 5.388 6.065 141 HB3 MET 15 HB1 MET 15 17.320 7.122 6.323 142 HG2 MET 15 HG2 MET 15 16.637 6.729 8.648 143 HG3 MET 15 HG1 MET 15 16.743 4.987 8.395 144 HE1 MET 15 HE1 MET 15 19.147 3.702 9.141 145 HE2 MET 15 HE2 MET 15 20.279 4.135 7.861 146 HE3 MET 15 HE3 MET 15 18.583 3.860 7.472 147 HA PRO 16 HA PRO 16 13.532 9.030 3.901 148 HB2 PRO 16 HB2 PRO 16 15.466 11.119 4.304 149 HB3 PRO 16 HB1 PRO 16 13.774 11.071 4.828 150 HG2 PRO 16 HG2 PRO 16 16.197 10.587 6.358 151 HG3 PRO 16 HG1 PRO 16 14.567 10.973 6.911 152 HD2 PRO 16 HD2 PRO 16 15.717 8.520 7.214 153 HD3 PRO 16 HD1 PRO 16 13.964 8.778 7.090 154 H PHE 17 HN PHE 17 16.695 7.818 4.051 155 HA PHE 17 HA PHE 17 17.377 8.779 1.367 156 HB2 PHE 17 HB2 PHE 17 19.303 7.130 2.875 157 HB3 PHE 17 HB1 PHE 17 19.561 8.618 1.965 158 HD1 PHE 17 HD1 PHE 17 18.116 10.696 3.033 159 HD2 PHE 17 HD2 PHE 17 19.652 7.305 5.175 160 HE1 PHE 17 HE1 PHE 17 18.076 12.007 5.134 161 HE2 PHE 17 HE2 PHE 17 19.611 8.613 7.277 162 HZ PHE 17 HZ PHE 17 18.821 10.965 7.259 Start of MODEL 47 1 H1 LYS 1 HT1 LYS 1 13.365 -3.402 -6.945 2 H2 LYS 1 HT2 LYS 1 13.291 -4.705 -8.033 3 H3 LYS 1 HT3 LYS 1 13.140 -3.110 -8.601 4 HA LYS 1 HA LYS 1 15.533 -3.172 -7.233 5 HB2 LYS 1 HB2 LYS 1 15.439 -5.626 -7.335 6 HB3 LYS 1 HB1 LYS 1 15.182 -5.555 -9.078 7 HG2 LYS 1 HG2 LYS 1 17.529 -4.037 -8.115 8 HG3 LYS 1 HG1 LYS 1 17.644 -5.779 -7.883 9 HD2 LYS 1 HD2 LYS 1 16.735 -4.719 -10.547 10 HD3 LYS 1 HD1 LYS 1 18.450 -4.693 -10.147 11 HE2 LYS 1 HE2 LYS 1 17.419 -6.809 -11.327 12 HE3 LYS 1 HE1 LYS 1 18.608 -7.013 -10.040 13 HZ1 LYS 1 HZ1 LYS 1 15.655 -7.162 -9.765 14 HZ2 LYS 1 HZ2 LYS 1 16.747 -7.228 -8.466 15 HZ3 LYS 1 HZ3 LYS 1 16.750 -8.451 -9.645 16 H PHE 2 HN PHE 2 16.510 -1.560 -8.274 17 HA PHE 2 HA PHE 2 16.939 -1.529 -11.087 18 HB2 PHE 2 HB2 PHE 2 14.416 -0.713 -10.514 19 HB3 PHE 2 HB1 PHE 2 15.282 0.819 -10.398 20 HD1 PHE 2 HD2 PHE 2 15.162 -2.223 -12.598 21 HD2 PHE 2 HD1 PHE 2 15.575 2.048 -12.362 22 HE1 PHE 2 HE2 PHE 2 15.255 -2.093 -15.073 23 HE2 PHE 2 HE1 PHE 2 15.668 2.175 -14.836 24 HZ PHE 2 HZ PHE 2 15.507 0.105 -16.191 25 H ARG 3 HN ARG 3 17.143 1.273 -11.426 26 HA ARG 3 HA ARG 3 19.621 1.744 -10.021 27 HB2 ARG 3 HB2 ARG 3 18.104 3.635 -11.829 28 HB3 ARG 3 HB1 ARG 3 19.815 3.707 -11.405 29 HG2 ARG 3 HG2 ARG 3 18.471 1.470 -12.952 30 HG3 ARG 3 HG1 ARG 3 19.513 2.715 -13.642 31 HD2 ARG 3 HD2 ARG 3 21.063 1.027 -13.332 32 HD3 ARG 3 HD1 ARG 3 21.201 1.857 -11.785 33 HE ARG 3 HE ARG 3 19.196 -0.105 -11.554 34 HH11 ARG 3 HH21 ARG 3 22.609 0.199 -12.046 35 HH12 ARG 3 HH22 ARG 3 22.990 -1.310 -11.287 36 HH21 ARG 3 HH11 ARG 3 19.691 -2.083 -10.556 37 HH22 ARG 3 HH12 ARG 3 21.339 -2.601 -10.443 38 H ARG 4 HN ARG 4 16.564 3.574 -10.286 39 HA ARG 4 HA ARG 4 17.113 5.455 -8.292 40 HB2 ARG 4 HB2 ARG 4 14.585 4.356 -9.469 41 HB3 ARG 4 HB1 ARG 4 14.513 5.470 -8.103 42 HG2 ARG 4 HG2 ARG 4 15.300 7.245 -9.325 43 HG3 ARG 4 HG1 ARG 4 16.311 6.225 -10.351 44 HD2 ARG 4 HD2 ARG 4 13.294 6.411 -10.498 45 HD3 ARG 4 HD1 ARG 4 14.418 7.180 -11.615 46 HE ARG 4 HE ARG 4 14.955 4.399 -11.490 47 HH11 ARG 4 HH21 ARG 4 12.626 6.689 -12.633 48 HH12 ARG 4 HH22 ARG 4 12.099 5.701 -13.952 49 HH21 ARG 4 HH11 ARG 4 14.272 3.100 -13.222 50 HH22 ARG 4 HH12 ARG 4 13.030 3.669 -14.286 51 H GLN 5 HN GLN 5 15.332 2.378 -8.048 52 HA GLN 5 HA GLN 5 15.163 2.603 -5.160 53 HB2 GLN 5 HB2 GLN 5 13.954 0.494 -5.274 54 HB3 GLN 5 HB1 GLN 5 13.329 1.597 -6.500 55 HG2 GLN 5 HG2 GLN 5 15.262 0.403 -7.947 56 HG3 GLN 5 HG1 GLN 5 14.894 -0.911 -6.830 57 HE21 GLN 5 HE21 GLN 5 13.139 1.455 -8.924 58 HE22 GLN 5 HE22 GLN 5 11.923 0.360 -9.378 59 H ARG 6 HN ARG 6 16.793 2.072 -3.876 60 HA ARG 6 HA ARG 6 18.642 -0.077 -4.725 61 HB2 ARG 6 HB2 ARG 6 19.140 2.629 -3.767 62 HB3 ARG 6 HB1 ARG 6 19.984 1.419 -2.803 63 HG2 ARG 6 HG2 ARG 6 21.363 2.129 -4.719 64 HG3 ARG 6 HG1 ARG 6 20.923 0.426 -4.854 65 HD2 ARG 6 HD2 ARG 6 18.936 2.188 -6.067 66 HD3 ARG 6 HD1 ARG 6 20.526 2.358 -6.805 67 HE ARG 6 HE ARG 6 18.832 -0.012 -6.850 68 HH11 ARG 6 HH21 ARG 6 21.958 1.393 -7.327 69 HH12 ARG 6 HH22 ARG 6 22.508 0.143 -8.390 70 HH21 ARG 6 HH11 ARG 6 19.545 -1.651 -8.250 71 HH22 ARG 6 HH12 ARG 6 21.143 -1.582 -8.912 72 HA PRO 7 HA PRO 7 16.669 -1.411 -0.775 73 HB2 PRO 7 HB2 PRO 7 15.883 -3.872 -1.538 74 HB3 PRO 7 HB1 PRO 7 14.961 -2.421 -1.980 75 HG2 PRO 7 HG2 PRO 7 16.828 -4.043 -3.625 76 HG3 PRO 7 HG1 PRO 7 15.303 -3.265 -4.078 77 HD2 PRO 7 HD2 PRO 7 17.831 -2.221 -4.588 78 HD3 PRO 7 HD1 PRO 7 16.327 -1.276 -4.562 79 H ARG 8 HN ARG 8 19.425 -2.108 -2.420 80 HA ARG 8 HA ARG 8 20.294 -4.538 -1.218 81 HB2 ARG 8 HB2 ARG 8 21.769 -2.253 -2.530 82 HB3 ARG 8 HB1 ARG 8 22.576 -3.705 -1.939 83 HG2 ARG 8 HG2 ARG 8 21.910 -4.909 -3.726 84 HG3 ARG 8 HG1 ARG 8 20.241 -4.370 -3.546 85 HD2 ARG 8 HD2 ARG 8 21.421 -3.703 -5.717 86 HD3 ARG 8 HD1 ARG 8 20.621 -2.409 -4.830 87 HE ARG 8 HE ARG 8 23.188 -2.383 -3.872 88 HH11 ARG 8 HH21 ARG 8 21.708 -2.258 -6.998 89 HH12 ARG 8 HH22 ARG 8 22.963 -1.298 -7.705 90 HH21 ARG 8 HH11 ARG 8 24.837 -1.125 -4.794 91 HH22 ARG 8 HH12 ARG 8 24.734 -0.656 -6.457 92 H LEU 9 HN LEU 9 20.914 -1.109 -0.488 93 HA LEU 9 HA LEU 9 22.160 -1.899 2.057 94 HB2 LEU 9 HB2 LEU 9 22.863 0.478 2.174 95 HB3 LEU 9 HB1 LEU 9 23.434 -0.318 0.708 96 HG LEU 9 HG LEU 9 20.836 0.738 0.171 97 HD11 LEU 9 HD11 LEU 9 22.778 2.777 1.303 98 HD12 LEU 9 HD12 LEU 9 21.295 2.249 2.099 99 HD13 LEU 9 HD13 LEU 9 21.212 3.123 0.569 100 HD21 LEU 9 HD21 LEU 9 22.669 0.340 -1.453 101 HD22 LEU 9 HD22 LEU 9 23.597 1.644 -0.712 102 HD23 LEU 9 HD23 LEU 9 22.081 2.000 -1.539 103 H SER 10 HN SER 10 19.149 -1.339 0.979 104 HA SER 10 HA SER 10 18.293 0.260 3.298 105 HB2 SER 10 HB2 SER 10 17.526 0.381 0.660 106 HB3 SER 10 HB1 SER 10 16.239 -0.581 1.379 107 HG SER 10 HG SER 10 17.199 1.926 2.316 108 H HIS 11 HN HIS 11 19.186 -2.527 3.501 109 HA HIS 11 HA HIS 11 16.662 -3.836 4.320 110 HB2 HIS 11 HB2 HIS 11 17.749 -5.942 4.026 111 HB3 HIS 11 HB1 HIS 11 18.112 -4.984 2.591 112 HD2 HIS 11 HD2 HIS 11 20.742 -3.413 3.212 113 HE1 HIS 11 HE1 HIS 11 22.285 -6.873 5.074 114 HE2 HIS 11 HE2 HIS 11 22.891 -4.616 4.083 115 H LYS 12 HN LYS 12 19.745 -2.642 5.370 116 HA LYS 12 HA LYS 12 18.978 -3.020 8.142 117 HB2 LYS 12 HB2 LYS 12 20.190 -5.156 7.317 118 HB3 LYS 12 HB1 LYS 12 21.641 -4.154 7.322 119 HG2 LYS 12 HG2 LYS 12 21.730 -4.928 9.492 120 HG3 LYS 12 HG1 LYS 12 20.726 -3.501 9.746 121 HD2 LYS 12 HD2 LYS 12 18.739 -5.119 9.223 122 HD3 LYS 12 HD1 LYS 12 19.899 -6.389 9.610 123 HE2 LYS 12 HE2 LYS 12 19.015 -5.992 11.716 124 HE3 LYS 12 HE1 LYS 12 20.365 -4.857 11.726 125 HZ1 LYS 12 HZ1 LYS 12 18.040 -4.025 12.382 126 HZ2 LYS 12 HZ2 LYS 12 17.725 -4.027 10.712 127 HZ3 LYS 12 HZ3 LYS 12 18.979 -3.069 11.343 128 H GLY 13 HN GLY 13 22.092 -2.540 6.470 129 HA2 GLY 13 HA2 GLY 13 22.559 0.024 6.255 130 HA3 GLY 13 HA1 GLY 13 22.476 -0.069 8.012 131 HA PRO 14 HA PRO 14 26.231 -2.892 6.461 132 HB2 PRO 14 HB2 PRO 14 26.753 -1.291 3.994 133 HB3 PRO 14 HB1 PRO 14 26.939 -3.033 4.271 134 HG2 PRO 14 HG2 PRO 14 24.900 -2.085 2.867 135 HG3 PRO 14 HG1 PRO 14 24.701 -3.456 3.973 136 HD2 PRO 14 HD2 PRO 14 23.839 -0.611 4.330 137 HD3 PRO 14 HD1 PRO 14 23.054 -2.108 4.886 138 H MET 15 HN MET 15 26.640 0.347 5.010 139 HA MET 15 HA MET 15 28.003 2.098 5.533 140 HB2 MET 15 HB2 MET 15 27.983 1.027 8.354 141 HB3 MET 15 HB1 MET 15 28.237 2.693 7.842 142 HG2 MET 15 HG2 MET 15 25.677 1.088 7.580 143 HG3 MET 15 HG1 MET 15 25.950 2.461 8.649 144 HE1 MET 15 HE1 MET 15 26.839 4.569 7.929 145 HE2 MET 15 HE2 MET 15 26.276 5.474 6.526 146 HE3 MET 15 HE3 MET 15 27.706 4.455 6.391 147 HA PRO 16 HA PRO 16 32.181 0.574 5.062 148 HB2 PRO 16 HB2 PRO 16 32.909 2.861 6.853 149 HB3 PRO 16 HB1 PRO 16 33.627 2.377 5.305 150 HG2 PRO 16 HG2 PRO 16 31.966 4.449 5.517 151 HG3 PRO 16 HG1 PRO 16 31.998 3.409 4.083 152 HD2 PRO 16 HD2 PRO 16 29.942 3.612 6.200 153 HD3 PRO 16 HD1 PRO 16 29.795 3.034 4.525 154 H PHE 17 HN PHE 17 30.972 1.581 8.203 155 HA PHE 17 HA PHE 17 32.888 0.270 9.819 156 HB2 PHE 17 HB2 PHE 17 30.161 0.544 10.902 157 HB3 PHE 17 HB1 PHE 17 31.693 1.134 11.543 158 HD1 PHE 17 HD2 PHE 17 32.761 2.793 9.394 159 HD2 PHE 17 HD1 PHE 17 28.708 2.373 10.759 160 HE1 PHE 17 HE2 PHE 17 32.238 5.060 8.542 161 HE2 PHE 17 HE1 PHE 17 28.186 4.640 9.904 162 HZ PHE 17 HZ PHE 17 29.951 5.985 8.796 Start of MODEL 48 1 H1 LYS 1 HT1 LYS 1 9.401 9.712 -3.063 2 H2 LYS 1 HT2 LYS 1 10.980 10.338 -3.098 3 H3 LYS 1 HT3 LYS 1 10.485 9.344 -1.812 4 HA LYS 1 HA LYS 1 11.932 8.352 -3.690 5 HB2 LYS 1 HB2 LYS 1 10.886 6.189 -3.303 6 HB3 LYS 1 HB1 LYS 1 10.835 7.117 -1.805 7 HG2 LYS 1 HG2 LYS 1 8.620 6.648 -1.792 8 HG3 LYS 1 HG1 LYS 1 8.493 7.879 -3.048 9 HD2 LYS 1 HD2 LYS 1 9.025 5.995 -4.716 10 HD3 LYS 1 HD1 LYS 1 8.694 4.884 -3.387 11 HE2 LYS 1 HE2 LYS 1 6.479 6.187 -3.108 12 HE3 LYS 1 HE1 LYS 1 6.811 6.831 -4.715 13 HZ1 LYS 1 HZ1 LYS 1 6.118 4.946 -5.611 14 HZ2 LYS 1 HZ2 LYS 1 5.690 4.375 -4.069 15 HZ3 LYS 1 HZ3 LYS 1 7.232 4.045 -4.703 16 H PHE 2 HN PHE 2 11.705 7.185 -5.689 17 HA PHE 2 HA PHE 2 9.269 7.486 -7.233 18 HB2 PHE 2 HB2 PHE 2 11.281 8.532 -8.939 19 HB3 PHE 2 HB1 PHE 2 9.835 9.344 -8.342 20 HD1 PHE 2 HD2 PHE 2 13.438 8.793 -7.799 21 HD2 PHE 2 HD1 PHE 2 9.914 10.806 -6.393 22 HE1 PHE 2 HE2 PHE 2 14.844 10.260 -6.377 23 HE2 PHE 2 HE1 PHE 2 11.319 12.273 -4.971 24 HZ PHE 2 HZ PHE 2 13.785 12.001 -4.962 25 H ARG 3 HN ARG 3 12.689 7.183 -8.158 26 HA ARG 3 HA ARG 3 12.110 4.443 -9.121 27 HB2 ARG 3 HB2 ARG 3 13.892 6.541 -10.378 28 HB3 ARG 3 HB1 ARG 3 13.726 4.882 -10.948 29 HG2 ARG 3 HG2 ARG 3 11.421 6.840 -10.688 30 HG3 ARG 3 HG1 ARG 3 12.279 6.517 -12.195 31 HD2 ARG 3 HD2 ARG 3 10.693 4.918 -12.498 32 HD3 ARG 3 HD1 ARG 3 11.663 3.972 -11.375 33 HE ARG 3 HE ARG 3 9.895 5.587 -9.890 34 HH11 ARG 3 HH21 ARG 3 9.905 2.919 -12.096 35 HH12 ARG 3 HH22 ARG 3 8.472 2.198 -11.443 36 HH21 ARG 3 HH11 ARG 3 8.018 4.643 -9.028 37 HH22 ARG 3 HH12 ARG 3 7.404 3.173 -9.708 38 H ARG 4 HN ARG 4 14.499 6.668 -7.773 39 HA ARG 4 HA ARG 4 16.571 4.745 -7.505 40 HB2 ARG 4 HB2 ARG 4 16.332 7.501 -7.211 41 HB3 ARG 4 HB1 ARG 4 16.655 6.941 -5.576 42 HG2 ARG 4 HG2 ARG 4 18.806 7.248 -6.435 43 HG3 ARG 4 HG1 ARG 4 18.551 5.525 -6.696 44 HD2 ARG 4 HD2 ARG 4 18.595 7.765 -8.674 45 HD3 ARG 4 HD1 ARG 4 19.286 6.151 -8.799 46 HE ARG 4 HE ARG 4 16.395 6.178 -8.757 47 HH11 ARG 4 HH21 ARG 4 19.263 6.458 -10.674 48 HH12 ARG 4 HH22 ARG 4 18.489 5.976 -12.145 49 HH21 ARG 4 HH11 ARG 4 15.375 5.549 -10.683 50 HH22 ARG 4 HH12 ARG 4 16.288 5.463 -12.152 51 H GLN 5 HN GLN 5 15.704 2.927 -6.515 52 HA GLN 5 HA GLN 5 14.671 3.234 -3.776 53 HB2 GLN 5 HB2 GLN 5 14.751 0.561 -5.040 54 HB3 GLN 5 HB1 GLN 5 13.467 1.327 -4.107 55 HG2 GLN 5 HG2 GLN 5 13.264 2.898 -6.206 56 HG3 GLN 5 HG1 GLN 5 14.093 1.577 -7.030 57 HE21 GLN 5 HE21 GLN 5 11.074 2.705 -6.645 58 HE22 GLN 5 HE22 GLN 5 10.197 1.252 -6.592 59 H ARG 6 HN ARG 6 16.768 0.952 -5.540 60 HA ARG 6 HA ARG 6 18.573 -0.281 -4.842 61 HB2 ARG 6 HB2 ARG 6 19.029 2.511 -3.981 62 HB3 ARG 6 HB1 ARG 6 20.063 1.303 -3.220 63 HG2 ARG 6 HG2 ARG 6 21.092 2.154 -5.293 64 HG3 ARG 6 HG1 ARG 6 20.705 0.441 -5.440 65 HD2 ARG 6 HD2 ARG 6 18.496 2.181 -6.247 66 HD3 ARG 6 HD1 ARG 6 19.942 2.411 -7.222 67 HE ARG 6 HE ARG 6 18.315 -0.004 -7.065 68 HH11 ARG 6 HH21 ARG 6 21.263 1.520 -8.042 69 HH12 ARG 6 HH22 ARG 6 21.639 0.332 -9.242 70 HH21 ARG 6 HH11 ARG 6 18.798 -1.562 -8.642 71 HH22 ARG 6 HH12 ARG 6 20.244 -1.413 -9.583 72 HA PRO 7 HA PRO 7 16.754 -1.204 -0.693 73 HB2 PRO 7 HB2 PRO 7 15.774 -3.661 -1.235 74 HB3 PRO 7 HB1 PRO 7 14.900 -2.182 -1.680 75 HG2 PRO 7 HG2 PRO 7 16.517 -4.002 -3.380 76 HG3 PRO 7 HG1 PRO 7 15.008 -3.151 -3.749 77 HD2 PRO 7 HD2 PRO 7 17.538 -2.302 -4.533 78 HD3 PRO 7 HD1 PRO 7 16.105 -1.257 -4.427 79 H ARG 8 HN ARG 8 19.364 -2.108 -2.421 80 HA ARG 8 HA ARG 8 20.181 -4.542 -1.201 81 HB2 ARG 8 HB2 ARG 8 21.779 -2.337 -2.517 82 HB3 ARG 8 HB1 ARG 8 22.444 -3.897 -2.035 83 HG2 ARG 8 HG2 ARG 8 21.707 -4.814 -3.950 84 HG3 ARG 8 HG1 ARG 8 20.052 -4.379 -3.527 85 HD2 ARG 8 HD2 ARG 8 20.833 -3.418 -5.717 86 HD3 ARG 8 HD1 ARG 8 20.279 -2.212 -4.558 87 HE ARG 8 HE ARG 8 22.997 -2.423 -4.130 88 HH11 ARG 8 HH21 ARG 8 20.899 -1.729 -6.795 89 HH12 ARG 8 HH22 ARG 8 22.029 -0.687 -7.591 90 HH21 ARG 8 HH11 ARG 8 24.483 -1.056 -5.168 91 HH22 ARG 8 HH12 ARG 8 24.058 -0.305 -6.670 92 H LEU 9 HN LEU 9 20.803 -1.126 -0.478 93 HA LEU 9 HA LEU 9 22.185 -1.916 1.998 94 HB2 LEU 9 HB2 LEU 9 22.762 0.549 2.088 95 HB3 LEU 9 HB1 LEU 9 23.446 -0.331 0.722 96 HG LEU 9 HG LEU 9 20.801 0.668 0.077 97 HD11 LEU 9 HD11 LEU 9 21.350 2.425 1.714 98 HD12 LEU 9 HD12 LEU 9 21.381 3.074 0.075 99 HD13 LEU 9 HD13 LEU 9 22.893 2.704 0.906 100 HD21 LEU 9 HD21 LEU 9 22.555 -0.064 -1.527 101 HD22 LEU 9 HD22 LEU 9 23.558 1.298 -1.029 102 HD23 LEU 9 HD23 LEU 9 22.021 1.587 -1.847 103 H SER 10 HN SER 10 19.129 -1.243 0.987 104 HA SER 10 HA SER 10 18.368 0.253 3.402 105 HB2 SER 10 HB2 SER 10 17.537 0.524 0.805 106 HB3 SER 10 HB1 SER 10 16.260 -0.480 1.486 107 HG SER 10 HG SER 10 15.903 1.790 1.760 108 H HIS 11 HN HIS 11 19.215 -2.539 3.500 109 HA HIS 11 HA HIS 11 16.690 -3.865 4.275 110 HB2 HIS 11 HB2 HIS 11 17.808 -5.961 3.967 111 HB3 HIS 11 HB1 HIS 11 18.160 -4.976 2.547 112 HD2 HIS 11 HD2 HIS 11 20.773 -3.402 3.143 113 HE1 HIS 11 HE1 HIS 11 22.348 -6.820 5.058 114 HE2 HIS 11 HE2 HIS 11 22.931 -4.569 4.035 115 H LYS 12 HN LYS 12 19.000 -2.051 5.624 116 HA LYS 12 HA LYS 12 18.944 -3.561 8.169 117 HB2 LYS 12 HB2 LYS 12 21.205 -3.572 7.185 118 HB3 LYS 12 HB1 LYS 12 21.181 -1.809 7.127 119 HG2 LYS 12 HG2 LYS 12 21.742 -1.654 9.303 120 HG3 LYS 12 HG1 LYS 12 20.460 -2.772 9.772 121 HD2 LYS 12 HD2 LYS 12 23.093 -3.670 8.575 122 HD3 LYS 12 HD1 LYS 12 22.801 -3.570 10.312 123 HE2 LYS 12 HE2 LYS 12 21.669 -5.518 10.304 124 HE3 LYS 12 HE1 LYS 12 20.637 -4.973 8.981 125 HZ1 LYS 12 HZ1 LYS 12 21.831 -6.105 7.506 126 HZ2 LYS 12 HZ2 LYS 12 22.541 -6.907 8.825 127 HZ3 LYS 12 HZ3 LYS 12 23.309 -5.557 8.135 128 H GLY 13 HN GLY 13 19.031 -0.396 6.593 129 HA2 GLY 13 HA2 GLY 13 18.895 1.286 8.794 130 HA3 GLY 13 HA1 GLY 13 18.156 1.636 7.234 131 HA PRO 14 HA PRO 14 13.963 1.024 8.406 132 HB2 PRO 14 HB2 PRO 14 13.987 -1.816 7.451 133 HB3 PRO 14 HB1 PRO 14 12.821 -0.522 7.107 134 HG2 PRO 14 HG2 PRO 14 14.637 -1.230 5.312 135 HG3 PRO 14 HG1 PRO 14 14.181 0.468 5.537 136 HD2 PRO 14 HD2 PRO 14 16.686 -0.927 6.353 137 HD3 PRO 14 HD1 PRO 14 16.435 0.774 5.901 138 H MET 15 HN MET 15 16.157 -1.568 9.291 139 HA MET 15 HA MET 15 16.374 -2.856 11.163 140 HB2 MET 15 HB2 MET 15 15.082 -0.358 12.180 141 HB3 MET 15 HB1 MET 15 15.245 -1.729 13.273 142 HG2 MET 15 HG2 MET 15 17.624 -1.779 13.003 143 HG3 MET 15 HG1 MET 15 17.557 -0.650 11.649 144 HE1 MET 15 HE1 MET 15 17.203 2.753 13.018 145 HE2 MET 15 HE2 MET 15 16.097 1.752 12.082 146 HE3 MET 15 HE3 MET 15 17.827 1.679 11.759 147 HA PRO 16 HA PRO 16 13.024 -5.730 11.504 148 HB2 PRO 16 HB2 PRO 16 13.251 -5.354 14.470 149 HB3 PRO 16 HB1 PRO 16 13.151 -6.858 13.535 150 HG2 PRO 16 HG2 PRO 16 15.451 -5.973 14.531 151 HG3 PRO 16 HG1 PRO 16 15.367 -6.805 12.969 152 HD2 PRO 16 HD2 PRO 16 15.878 -3.949 13.540 153 HD3 PRO 16 HD1 PRO 16 16.309 -4.914 12.111 154 H PHE 17 HN PHE 17 12.922 -2.946 13.693 155 HA PHE 17 HA PHE 17 10.119 -2.961 14.115 156 HB2 PHE 17 HB2 PHE 17 11.385 -0.342 14.296 157 HB3 PHE 17 HB1 PHE 17 10.597 -1.295 15.550 158 HD1 PHE 17 HD1 PHE 17 12.084 -3.688 15.867 159 HD2 PHE 17 HD2 PHE 17 13.563 0.228 14.900 160 HE1 PHE 17 HE1 PHE 17 14.298 -4.291 16.804 161 HE2 PHE 17 HE2 PHE 17 15.777 -0.377 15.835 162 HZ PHE 17 HZ PHE 17 16.145 -2.637 16.788 Start of MODEL 49 1 H1 LYS 1 HT1 LYS 1 25.029 7.325 -5.916 2 H2 LYS 1 HT2 LYS 1 23.333 7.278 -5.852 3 H3 LYS 1 HT3 LYS 1 24.126 7.394 -7.351 4 HA LYS 1 HA LYS 1 24.951 5.212 -7.219 5 HB2 LYS 1 HB2 LYS 1 25.458 5.418 -4.744 6 HB3 LYS 1 HB1 LYS 1 23.758 5.087 -4.430 7 HG2 LYS 1 HG2 LYS 1 25.090 3.028 -4.231 8 HG3 LYS 1 HG1 LYS 1 23.978 2.904 -5.587 9 HD2 LYS 1 HD2 LYS 1 25.656 2.949 -7.150 10 HD3 LYS 1 HD1 LYS 1 26.674 4.013 -6.175 11 HE2 LYS 1 HE2 LYS 1 27.596 1.695 -6.369 12 HE3 LYS 1 HE1 LYS 1 27.271 2.169 -4.702 13 HZ1 LYS 1 HZ1 LYS 1 26.052 0.110 -6.291 14 HZ2 LYS 1 HZ2 LYS 1 24.920 1.105 -5.508 15 HZ3 LYS 1 HZ3 LYS 1 26.106 0.288 -4.606 16 H PHE 2 HN PHE 2 23.636 3.255 -7.517 17 HA PHE 2 HA PHE 2 21.808 2.342 -8.575 18 HB2 PHE 2 HB2 PHE 2 19.763 2.316 -7.133 19 HB3 PHE 2 HB1 PHE 2 21.235 1.828 -6.291 20 HD1 PHE 2 HD2 PHE 2 18.978 4.745 -6.894 21 HD2 PHE 2 HD1 PHE 2 21.986 2.994 -4.378 22 HE1 PHE 2 HE2 PHE 2 18.634 6.547 -5.229 23 HE2 PHE 2 HE1 PHE 2 21.642 4.797 -2.711 24 HZ PHE 2 HZ PHE 2 19.964 6.574 -3.136 25 H ARG 3 HN ARG 3 19.169 2.955 -8.717 26 HA ARG 3 HA ARG 3 19.163 5.572 -10.096 27 HB2 ARG 3 HB2 ARG 3 17.629 3.051 -10.740 28 HB3 ARG 3 HB1 ARG 3 17.457 4.592 -11.586 29 HG2 ARG 3 HG2 ARG 3 19.621 4.489 -12.485 30 HG3 ARG 3 HG1 ARG 3 20.168 3.327 -11.276 31 HD2 ARG 3 HD2 ARG 3 18.085 2.725 -13.384 32 HD3 ARG 3 HD1 ARG 3 19.792 2.319 -13.541 33 HE ARG 3 HE ARG 3 18.829 1.274 -11.099 34 HH11 ARG 3 HH21 ARG 3 18.522 0.885 -14.526 35 HH12 ARG 3 HH22 ARG 3 18.138 -0.801 -14.439 36 HH21 ARG 3 HH11 ARG 3 18.322 -0.938 -10.980 37 HH22 ARG 3 HH12 ARG 3 18.025 -1.833 -12.432 38 H ARG 4 HN ARG 4 17.162 3.257 -8.283 39 HA ARG 4 HA ARG 4 15.313 5.447 -7.626 40 HB2 ARG 4 HB2 ARG 4 14.945 2.461 -7.702 41 HB3 ARG 4 HB1 ARG 4 13.774 3.553 -6.959 42 HG2 ARG 4 HG2 ARG 4 13.009 4.273 -8.963 43 HG3 ARG 4 HG1 ARG 4 14.640 4.430 -9.619 44 HD2 ARG 4 HD2 ARG 4 13.110 1.839 -9.317 45 HD3 ARG 4 HD1 ARG 4 13.357 2.712 -10.827 46 HE ARG 4 HE ARG 4 15.869 2.210 -9.641 47 HH11 ARG 4 HH21 ARG 4 13.206 0.579 -11.135 48 HH12 ARG 4 HH22 ARG 4 14.171 -0.718 -11.753 49 HH21 ARG 4 HH11 ARG 4 17.139 0.512 -10.450 50 HH22 ARG 4 HH12 ARG 4 16.396 -0.757 -11.366 51 H GLN 5 HN GLN 5 15.137 2.596 -5.762 52 HA GLN 5 HA GLN 5 16.241 4.034 -3.436 53 HB2 GLN 5 HB2 GLN 5 14.643 1.590 -3.025 54 HB3 GLN 5 HB1 GLN 5 14.568 3.139 -2.185 55 HG2 GLN 5 HG2 GLN 5 13.406 2.478 -4.904 56 HG3 GLN 5 HG1 GLN 5 12.511 2.852 -3.432 57 HE21 GLN 5 HE21 GLN 5 14.696 4.986 -2.832 58 HE22 GLN 5 HE22 GLN 5 14.237 6.297 -3.808 59 H ARG 6 HN ARG 6 15.981 0.755 -4.813 60 HA ARG 6 HA ARG 6 17.357 -1.068 -4.683 61 HB2 ARG 6 HB2 ARG 6 19.103 1.248 -4.937 62 HB3 ARG 6 HB1 ARG 6 19.890 -0.069 -4.073 63 HG2 ARG 6 HG2 ARG 6 20.259 -0.295 -6.486 64 HG3 ARG 6 HG1 ARG 6 19.271 -1.628 -5.891 65 HD2 ARG 6 HD2 ARG 6 17.588 -1.051 -7.264 66 HD3 ARG 6 HD1 ARG 6 17.579 0.590 -6.620 67 HE ARG 6 HE ARG 6 18.820 1.265 -8.465 68 HH11 ARG 6 HH21 ARG 6 18.827 -2.178 -8.139 69 HH12 ARG 6 HH22 ARG 6 19.626 -2.459 -9.650 70 HH21 ARG 6 HH11 ARG 6 19.874 0.907 -10.445 71 HH22 ARG 6 HH12 ARG 6 20.220 -0.712 -10.955 72 HA PRO 7 HA PRO 7 16.890 -0.930 -0.045 73 HB2 PRO 7 HB2 PRO 7 16.182 -3.753 -0.663 74 HB3 PRO 7 HB1 PRO 7 15.360 -2.589 0.391 75 HG2 PRO 7 HG2 PRO 7 14.374 -3.257 -1.994 76 HG3 PRO 7 HG1 PRO 7 14.223 -1.615 -1.347 77 HD2 PRO 7 HD2 PRO 7 16.035 -2.634 -3.496 78 HD3 PRO 7 HD1 PRO 7 15.278 -1.034 -3.321 79 H ARG 8 HN ARG 8 18.673 -2.831 -2.308 80 HA ARG 8 HA ARG 8 20.096 -4.670 -0.915 81 HB2 ARG 8 HB2 ARG 8 21.519 -2.696 -2.692 82 HB3 ARG 8 HB1 ARG 8 21.854 -4.415 -2.479 83 HG2 ARG 8 HG2 ARG 8 19.484 -3.157 -3.883 84 HG3 ARG 8 HG1 ARG 8 20.720 -4.202 -4.583 85 HD2 ARG 8 HD2 ARG 8 18.512 -4.945 -2.666 86 HD3 ARG 8 HD1 ARG 8 18.857 -5.626 -4.253 87 HE ARG 8 HE ARG 8 21.077 -6.052 -2.550 88 HH11 ARG 8 HH21 ARG 8 17.794 -7.030 -3.049 89 HH12 ARG 8 HH22 ARG 8 18.017 -8.607 -2.368 90 HH21 ARG 8 HH11 ARG 8 21.375 -8.117 -1.655 91 HH22 ARG 8 HH12 ARG 8 20.043 -9.222 -1.579 92 H LEU 9 HN LEU 9 20.176 -1.241 -0.518 93 HA LEU 9 HA LEU 9 22.440 -1.455 1.372 94 HB2 LEU 9 HB2 LEU 9 22.450 1.073 1.183 95 HB3 LEU 9 HB1 LEU 9 22.892 0.202 -0.286 96 HG LEU 9 HG LEU 9 20.016 0.597 -0.122 97 HD11 LEU 9 HD11 LEU 9 21.826 3.023 0.019 98 HD12 LEU 9 HD12 LEU 9 20.498 2.614 1.105 99 HD13 LEU 9 HD13 LEU 9 20.161 3.086 -0.561 100 HD21 LEU 9 HD21 LEU 9 22.152 1.516 -2.077 101 HD22 LEU 9 HD22 LEU 9 20.415 1.535 -2.384 102 HD23 LEU 9 HD23 LEU 9 21.256 -0.000 -2.167 103 H SER 10 HN SER 10 19.059 -0.698 1.063 104 HA SER 10 HA SER 10 18.951 0.186 3.872 105 HB2 SER 10 HB2 SER 10 17.195 1.494 3.306 106 HB3 SER 10 HB1 SER 10 17.758 1.259 1.655 107 HG SER 10 HG SER 10 15.807 -0.250 3.062 108 H HIS 11 HN HIS 11 19.312 -2.602 2.929 109 HA HIS 11 HA HIS 11 16.881 -4.037 3.289 110 HB2 HIS 11 HB2 HIS 11 18.289 -6.004 3.386 111 HB3 HIS 11 HB1 HIS 11 18.914 -4.922 2.140 112 HD2 HIS 11 HD2 HIS 11 20.711 -2.911 4.022 113 HE1 HIS 11 HE1 HIS 11 22.589 -6.438 5.388 114 HE2 HIS 11 HE2 HIS 11 22.797 -3.912 5.237 115 H LYS 12 HN LYS 12 18.319 -2.110 5.432 116 HA LYS 12 HA LYS 12 17.134 -3.472 7.697 117 HB2 LYS 12 HB2 LYS 12 19.701 -4.166 7.255 118 HB3 LYS 12 HB1 LYS 12 19.951 -2.702 8.206 119 HG2 LYS 12 HG2 LYS 12 18.382 -3.602 9.929 120 HG3 LYS 12 HG1 LYS 12 18.273 -5.099 9.003 121 HD2 LYS 12 HD2 LYS 12 21.023 -4.605 9.240 122 HD3 LYS 12 HD1 LYS 12 20.356 -4.224 10.828 123 HE2 LYS 12 HE2 LYS 12 20.931 -6.596 10.741 124 HE3 LYS 12 HE1 LYS 12 19.178 -6.420 10.823 125 HZ1 LYS 12 HZ1 LYS 12 19.137 -7.694 9.017 126 HZ2 LYS 12 HZ2 LYS 12 20.803 -7.519 8.738 127 HZ3 LYS 12 HZ3 LYS 12 19.714 -6.350 8.160 128 H GLY 13 HN GLY 13 17.214 -0.857 6.061 129 HA2 GLY 13 HA2 GLY 13 17.170 0.921 8.417 130 HA3 GLY 13 HA1 GLY 13 18.014 1.419 6.954 131 HA PRO 14 HA PRO 14 13.188 0.854 5.890 132 HB2 PRO 14 HB2 PRO 14 12.348 1.557 8.677 133 HB3 PRO 14 HB1 PRO 14 11.558 0.494 7.495 134 HG2 PRO 14 HG2 PRO 14 12.930 -0.512 9.527 135 HG3 PRO 14 HG1 PRO 14 12.979 -1.262 7.922 136 HD2 PRO 14 HD2 PRO 14 15.072 0.354 9.304 137 HD3 PRO 14 HD1 PRO 14 15.257 -0.964 8.126 138 H MET 15 HN MET 15 14.112 3.098 8.509 139 HA MET 15 HA MET 15 12.647 5.313 7.700 140 HB2 MET 15 HB2 MET 15 15.237 6.144 8.684 141 HB3 MET 15 HB1 MET 15 13.662 6.268 9.462 142 HG2 MET 15 HG2 MET 15 15.067 4.908 10.871 143 HG3 MET 15 HG1 MET 15 13.880 3.844 10.120 144 HE1 MET 15 HE1 MET 15 17.766 2.454 10.573 145 HE2 MET 15 HE2 MET 15 16.220 2.533 11.415 146 HE3 MET 15 HE3 MET 15 17.215 3.980 11.277 147 HA PRO 16 HA PRO 16 14.384 7.191 4.111 148 HB2 PRO 16 HB2 PRO 16 15.650 9.355 5.736 149 HB3 PRO 16 HB1 PRO 16 14.581 9.483 4.326 150 HG2 PRO 16 HG2 PRO 16 13.709 9.974 6.789 151 HG3 PRO 16 HG1 PRO 16 12.682 9.193 5.575 152 HD2 PRO 16 HD2 PRO 16 14.020 8.003 7.952 153 HD3 PRO 16 HD1 PRO 16 12.511 7.525 7.145 154 H PHE 17 HN PHE 17 16.582 7.123 6.879 155 HA PHE 17 HA PHE 17 18.991 7.254 5.373 156 HB2 PHE 17 HB2 PHE 17 19.211 5.889 7.932 157 HB3 PHE 17 HB1 PHE 17 19.931 7.410 7.409 158 HD1 PHE 17 HD1 PHE 17 17.897 9.265 6.925 159 HD2 PHE 17 HD2 PHE 17 17.896 6.112 9.844 160 HE1 PHE 17 HE1 PHE 17 16.239 10.517 8.278 161 HE2 PHE 17 HE2 PHE 17 16.239 7.365 11.196 162 HZ PHE 17 HZ PHE 17 15.410 9.567 10.413 Start of MODEL 50 1 H1 LYS 1 HT1 LYS 1 11.235 9.662 1.810 2 H2 LYS 1 HT2 LYS 1 9.734 9.472 1.036 3 H3 LYS 1 HT3 LYS 1 11.119 9.849 0.128 4 HA LYS 1 HA LYS 1 11.435 7.702 -0.221 5 HB2 LYS 1 HB2 LYS 1 12.336 6.388 1.621 6 HB3 LYS 1 HB1 LYS 1 12.936 8.041 1.755 7 HG2 LYS 1 HG2 LYS 1 12.168 7.963 3.885 8 HG3 LYS 1 HG1 LYS 1 10.568 8.153 3.169 9 HD2 LYS 1 HD2 LYS 1 10.551 5.597 2.922 10 HD3 LYS 1 HD1 LYS 1 11.944 5.595 4.005 11 HE2 LYS 1 HE2 LYS 1 10.499 7.034 5.579 12 HE3 LYS 1 HE1 LYS 1 9.134 6.541 4.576 13 HZ1 LYS 1 HZ1 LYS 1 10.975 4.778 6.094 14 HZ2 LYS 1 HZ2 LYS 1 9.838 4.207 4.968 15 HZ3 LYS 1 HZ3 LYS 1 9.318 5.014 6.370 16 H PHE 2 HN PHE 2 10.474 5.580 -0.166 17 HA PHE 2 HA PHE 2 8.088 5.142 1.415 18 HB2 PHE 2 HB2 PHE 2 7.218 4.694 -1.254 19 HB3 PHE 2 HB1 PHE 2 6.576 5.841 -0.079 20 HD1 PHE 2 HD2 PHE 2 8.929 5.380 -2.886 21 HD2 PHE 2 HD1 PHE 2 7.234 8.178 -0.102 22 HE1 PHE 2 HE2 PHE 2 9.843 7.260 -4.220 23 HE2 PHE 2 HE1 PHE 2 8.148 10.059 -1.436 24 HZ PHE 2 HZ PHE 2 9.453 9.600 -3.494 25 H ARG 3 HN ARG 3 9.100 3.952 -1.781 26 HA ARG 3 HA ARG 3 9.555 1.291 -0.568 27 HB2 ARG 3 HB2 ARG 3 8.410 1.894 -3.305 28 HB3 ARG 3 HB1 ARG 3 8.682 0.289 -2.630 29 HG2 ARG 3 HG2 ARG 3 6.878 2.380 -1.373 30 HG3 ARG 3 HG1 ARG 3 6.299 1.088 -2.423 31 HD2 ARG 3 HD2 ARG 3 6.090 -0.125 -0.523 32 HD3 ARG 3 HD1 ARG 3 7.839 -0.276 -0.570 33 HE ARG 3 HE ARG 3 8.001 1.359 1.106 34 HH11 ARG 3 HH21 ARG 3 4.753 0.953 -0.019 35 HH12 ARG 3 HH22 ARG 3 4.046 1.812 1.304 36 HH21 ARG 3 HH11 ARG 3 7.077 2.479 2.848 37 HH22 ARG 3 HH12 ARG 3 5.358 2.679 2.926 38 H ARG 4 HN ARG 4 10.234 3.207 -3.505 39 HA ARG 4 HA ARG 4 12.503 1.719 -4.279 40 HB2 ARG 4 HB2 ARG 4 11.944 4.629 -4.898 41 HB3 ARG 4 HB1 ARG 4 12.955 3.522 -5.822 42 HG2 ARG 4 HG2 ARG 4 10.215 2.524 -5.415 43 HG3 ARG 4 HG1 ARG 4 10.288 4.028 -6.327 44 HD2 ARG 4 HD2 ARG 4 10.430 2.092 -7.821 45 HD3 ARG 4 HD1 ARG 4 11.924 3.020 -7.864 46 HE ARG 4 HE ARG 4 12.448 1.149 -5.974 47 HH11 ARG 4 HH21 ARG 4 11.149 1.013 -9.179 48 HH12 ARG 4 HH22 ARG 4 11.755 -0.575 -9.502 49 HH21 ARG 4 HH11 ARG 4 13.241 -0.934 -6.392 50 HH22 ARG 4 HH12 ARG 4 12.940 -1.677 -7.927 51 H GLN 5 HN GLN 5 13.479 1.537 -2.109 52 HA GLN 5 HA GLN 5 15.133 3.890 -1.425 53 HB2 GLN 5 HB2 GLN 5 15.197 3.031 0.849 54 HB3 GLN 5 HB1 GLN 5 13.520 3.181 0.324 55 HG2 GLN 5 HG2 GLN 5 13.602 0.748 -0.341 56 HG3 GLN 5 HG1 GLN 5 15.172 0.649 0.454 57 HE21 GLN 5 HE21 GLN 5 11.956 2.082 1.302 58 HE22 GLN 5 HE22 GLN 5 11.924 1.421 2.866 59 H ARG 6 HN ARG 6 15.334 1.173 -3.124 60 HA ARG 6 HA ARG 6 17.021 -0.258 -3.742 61 HB2 ARG 6 HB2 ARG 6 18.372 2.237 -2.880 62 HB3 ARG 6 HB1 ARG 6 19.395 0.807 -2.979 63 HG2 ARG 6 HG2 ARG 6 19.372 1.999 -5.128 64 HG3 ARG 6 HG1 ARG 6 18.624 0.412 -5.294 65 HD2 ARG 6 HD2 ARG 6 16.686 2.451 -4.519 66 HD3 ARG 6 HD1 ARG 6 17.495 2.852 -6.029 67 HE ARG 6 HE ARG 6 16.505 0.121 -5.836 68 HH11 ARG 6 HH21 ARG 6 15.949 3.398 -6.801 69 HH12 ARG 6 HH22 ARG 6 14.745 2.991 -7.977 70 HH21 ARG 6 HH11 ARG 6 14.933 -0.419 -7.383 71 HH22 ARG 6 HH12 ARG 6 14.170 0.831 -8.307 72 HA PRO 7 HA PRO 7 16.960 -1.987 0.604 73 HB2 PRO 7 HB2 PRO 7 16.648 -4.414 -1.102 74 HB3 PRO 7 HB1 PRO 7 15.781 -3.955 0.377 75 HG2 PRO 7 HG2 PRO 7 14.638 -3.768 -2.020 76 HG3 PRO 7 HG1 PRO 7 14.325 -2.580 -0.744 77 HD2 PRO 7 HD2 PRO 7 15.997 -2.303 -3.204 78 HD3 PRO 7 HD1 PRO 7 15.053 -1.071 -2.336 79 H ARG 8 HN ARG 8 18.688 -2.820 -2.337 80 HA ARG 8 HA ARG 8 20.557 -4.647 -1.571 81 HB2 ARG 8 HB2 ARG 8 21.376 -2.153 -3.055 82 HB3 ARG 8 HB1 ARG 8 21.985 -3.795 -3.256 83 HG2 ARG 8 HG2 ARG 8 19.263 -2.729 -4.043 84 HG3 ARG 8 HG1 ARG 8 20.507 -3.391 -5.102 85 HD2 ARG 8 HD2 ARG 8 18.771 -4.858 -3.118 86 HD3 ARG 8 HD1 ARG 8 18.948 -5.153 -4.847 87 HE ARG 8 HE ARG 8 21.448 -5.498 -3.546 88 HH11 ARG 8 HH21 ARG 8 18.322 -6.934 -3.926 89 HH12 ARG 8 HH22 ARG 8 18.883 -8.551 -3.664 90 HH21 ARG 8 HH11 ARG 8 22.189 -7.616 -3.202 91 HH22 ARG 8 HH12 ARG 8 21.071 -8.937 -3.254 92 H LEU 9 HN LEU 9 20.260 -1.352 -0.508 93 HA LEU 9 HA LEU 9 22.479 -1.800 1.383 94 HB2 LEU 9 HB2 LEU 9 23.190 0.558 1.063 95 HB3 LEU 9 HB1 LEU 9 23.390 -0.410 -0.398 96 HG LEU 9 HG LEU 9 20.737 0.672 -0.384 97 HD11 LEU 9 HD11 LEU 9 21.244 3.067 -0.422 98 HD12 LEU 9 HD12 LEU 9 22.939 2.735 -0.069 99 HD13 LEU 9 HD13 LEU 9 21.702 2.388 1.139 100 HD21 LEU 9 HD21 LEU 9 22.035 -0.006 -2.370 101 HD22 LEU 9 HD22 LEU 9 23.190 1.291 -2.063 102 HD23 LEU 9 HD23 LEU 9 21.526 1.677 -2.505 103 H SER 10 HN SER 10 19.298 -1.281 1.020 104 HA SER 10 HA SER 10 19.098 0.114 3.613 105 HB2 SER 10 HB2 SER 10 17.540 0.689 1.094 106 HB3 SER 10 HB1 SER 10 16.976 1.177 2.690 107 HG SER 10 HG SER 10 19.014 2.175 1.132 108 H HIS 11 HN HIS 11 19.101 -2.617 3.393 109 HA HIS 11 HA HIS 11 16.266 -3.419 3.492 110 HB2 HIS 11 HB2 HIS 11 17.127 -5.725 3.380 111 HB3 HIS 11 HB1 HIS 11 17.698 -4.757 2.021 112 HD2 HIS 11 HD2 HIS 11 20.438 -3.599 2.668 113 HE1 HIS 11 HE1 HIS 11 21.422 -7.009 4.954 114 HE2 HIS 11 HE2 HIS 11 22.363 -4.952 3.800 115 H LYS 12 HN LYS 12 18.162 -2.044 5.573 116 HA LYS 12 HA LYS 12 16.974 -3.305 7.862 117 HB2 LYS 12 HB2 LYS 12 18.949 -4.129 8.934 118 HB3 LYS 12 HB1 LYS 12 18.920 -4.827 7.315 119 HG2 LYS 12 HG2 LYS 12 20.355 -2.794 6.618 120 HG3 LYS 12 HG1 LYS 12 20.625 -2.560 8.346 121 HD2 LYS 12 HD2 LYS 12 21.327 -5.023 8.418 122 HD3 LYS 12 HD1 LYS 12 21.371 -4.953 6.656 123 HE2 LYS 12 HE2 LYS 12 22.912 -3.098 8.493 124 HE3 LYS 12 HE1 LYS 12 23.599 -4.501 7.676 125 HZ1 LYS 12 HZ1 LYS 12 22.164 -2.806 5.884 126 HZ2 LYS 12 HZ2 LYS 12 23.758 -3.384 5.782 127 HZ3 LYS 12 HZ3 LYS 12 23.418 -1.972 6.663 128 H GLY 13 HN GLY 13 18.451 -0.773 6.268 129 HA2 GLY 13 HA2 GLY 13 19.505 0.726 8.452 130 HA3 GLY 13 HA1 GLY 13 19.081 1.365 6.868 131 HA PRO 14 HA PRO 14 15.233 3.176 8.000 132 HB2 PRO 14 HB2 PRO 14 13.669 0.782 7.118 133 HB3 PRO 14 HB1 PRO 14 13.442 2.494 6.705 134 HG2 PRO 14 HG2 PRO 14 14.545 0.811 4.980 135 HG3 PRO 14 HG1 PRO 14 15.126 2.478 5.140 136 HD2 PRO 14 HD2 PRO 14 16.398 -0.055 6.083 137 HD3 PRO 14 HD1 PRO 14 17.157 1.459 5.540 138 H MET 15 HN MET 15 15.641 -0.166 8.976 139 HA MET 15 HA MET 15 15.123 -1.313 10.877 140 HB2 MET 15 HB2 MET 15 14.962 1.479 12.036 141 HB3 MET 15 HB1 MET 15 14.987 -0.000 12.988 142 HG2 MET 15 HG2 MET 15 17.162 -0.262 11.240 143 HG3 MET 15 HG1 MET 15 17.198 1.426 11.743 144 HE1 MET 15 HE1 MET 15 16.485 -1.999 12.663 145 HE2 MET 15 HE2 MET 15 15.967 -1.730 14.325 146 HE3 MET 15 HE3 MET 15 17.560 -2.413 14.006 147 HA PRO 16 HA PRO 16 10.710 -1.879 10.978 148 HB2 PRO 16 HB2 PRO 16 11.026 -2.034 13.950 149 HB3 PRO 16 HB1 PRO 16 10.164 -3.131 12.856 150 HG2 PRO 16 HG2 PRO 16 12.547 -3.732 13.886 151 HG3 PRO 16 HG1 PRO 16 12.072 -4.233 12.254 152 HD2 PRO 16 HD2 PRO 16 14.029 -2.175 13.081 153 HD3 PRO 16 HD1 PRO 16 13.911 -3.084 11.559 154 H PHE 17 HN PHE 17 12.160 0.191 13.448 155 HA PHE 17 HA PHE 17 9.859 1.706 14.072 156 HB2 PHE 17 HB2 PHE 17 12.435 3.087 14.317 157 HB3 PHE 17 HB1 PHE 17 11.232 2.721 15.552 158 HD1 PHE 17 HD2 PHE 17 10.975 -0.128 15.598 159 HD2 PHE 17 HD1 PHE 17 14.512 2.218 14.935 160 HE1 PHE 17 HE2 PHE 17 12.373 -2.011 16.400 161 HE2 PHE 17 HE1 PHE 17 15.910 0.334 15.733 162 HZ PHE 17 HZ PHE 17 14.842 -1.781 16.467 Start of MODEL 51 1 H1 LYS 1 HT1 LYS 1 8.603 8.600 -7.660 2 H2 LYS 1 HT2 LYS 1 9.699 7.723 -8.618 3 H3 LYS 1 HT3 LYS 1 9.886 9.401 -8.428 4 HA LYS 1 HA LYS 1 11.483 8.176 -7.078 5 HB2 LYS 1 HB2 LYS 1 11.036 9.364 -4.997 6 HB3 LYS 1 HB1 LYS 1 10.578 10.394 -6.354 7 HG2 LYS 1 HG2 LYS 1 8.580 10.601 -5.311 8 HG3 LYS 1 HG1 LYS 1 8.263 8.957 -5.868 9 HD2 LYS 1 HD2 LYS 1 9.450 8.164 -3.744 10 HD3 LYS 1 HD1 LYS 1 9.341 9.833 -3.182 11 HE2 LYS 1 HE2 LYS 1 6.806 9.585 -3.845 12 HE3 LYS 1 HE1 LYS 1 7.136 7.860 -3.693 13 HZ1 LYS 1 HZ1 LYS 1 7.478 9.952 -1.620 14 HZ2 LYS 1 HZ2 LYS 1 8.090 8.375 -1.462 15 HZ3 LYS 1 HZ3 LYS 1 6.414 8.632 -1.590 16 H PHE 2 HN PHE 2 11.824 6.767 -5.262 17 HA PHE 2 HA PHE 2 9.619 5.275 -4.150 18 HB2 PHE 2 HB2 PHE 2 11.307 3.249 -5.226 19 HB3 PHE 2 HB1 PHE 2 9.599 3.536 -5.557 20 HD1 PHE 2 HD2 PHE 2 13.055 4.314 -6.638 21 HD2 PHE 2 HD1 PHE 2 8.874 4.679 -7.551 22 HE1 PHE 2 HE2 PHE 2 13.623 5.077 -8.927 23 HE2 PHE 2 HE1 PHE 2 9.442 5.443 -9.841 24 HZ PHE 2 HZ PHE 2 11.816 5.641 -10.530 25 H ARG 3 HN ARG 3 13.034 4.512 -4.841 26 HA ARG 3 HA ARG 3 13.542 4.510 -1.925 27 HB2 ARG 3 HB2 ARG 3 14.732 2.629 -3.976 28 HB3 ARG 3 HB1 ARG 3 15.062 2.625 -2.248 29 HG2 ARG 3 HG2 ARG 3 12.211 2.395 -3.163 30 HG3 ARG 3 HG1 ARG 3 13.252 0.982 -3.292 31 HD2 ARG 3 HD2 ARG 3 12.149 0.873 -1.156 32 HD3 ARG 3 HD1 ARG 3 13.832 1.284 -0.852 33 HE ARG 3 HE ARG 3 12.164 3.613 -1.113 34 HH11 ARG 3 HH21 ARG 3 13.196 1.073 1.001 35 HH12 ARG 3 HH22 ARG 3 12.914 1.979 2.449 36 HH21 ARG 3 HH11 ARG 3 11.794 4.805 0.784 37 HH22 ARG 3 HH12 ARG 3 12.119 4.090 2.327 38 H ARG 4 HN ARG 4 14.967 4.835 -5.159 39 HA ARG 4 HA ARG 4 16.853 5.926 -5.893 40 HB2 ARG 4 HB2 ARG 4 15.966 7.778 -3.678 41 HB3 ARG 4 HB1 ARG 4 17.189 8.182 -4.883 42 HG2 ARG 4 HG2 ARG 4 15.592 8.721 -6.369 43 HG3 ARG 4 HG1 ARG 4 14.884 7.112 -6.224 44 HD2 ARG 4 HD2 ARG 4 14.323 9.497 -4.457 45 HD3 ARG 4 HD1 ARG 4 13.217 8.756 -5.608 46 HE ARG 4 HE ARG 4 13.913 6.722 -3.885 47 HH11 ARG 4 HH21 ARG 4 12.548 9.894 -3.626 48 HH12 ARG 4 HH22 ARG 4 11.626 9.529 -2.208 49 HH21 ARG 4 HH11 ARG 4 12.708 6.241 -2.023 50 HH22 ARG 4 HH12 ARG 4 11.714 7.462 -1.301 51 H GLN 5 HN GLN 5 16.921 4.149 -3.273 52 HA GLN 5 HA GLN 5 19.750 4.759 -2.699 53 HB2 GLN 5 HB2 GLN 5 19.460 4.695 -0.404 54 HB3 GLN 5 HB1 GLN 5 17.947 5.454 -0.901 55 HG2 GLN 5 HG2 GLN 5 17.021 3.033 -1.030 56 HG3 GLN 5 HG1 GLN 5 18.426 2.601 -0.056 57 HE21 GLN 5 HE21 GLN 5 18.613 4.839 1.654 58 HE22 GLN 5 HE22 GLN 5 17.215 4.924 2.613 59 H ARG 6 HN ARG 6 17.742 2.675 -4.056 60 HA ARG 6 HA ARG 6 17.800 0.465 -4.588 61 HB2 ARG 6 HB2 ARG 6 20.560 1.207 -4.055 62 HB3 ARG 6 HB1 ARG 6 20.260 -0.493 -3.698 63 HG2 ARG 6 HG2 ARG 6 20.910 -0.189 -6.059 64 HG3 ARG 6 HG1 ARG 6 19.255 -0.788 -5.933 65 HD2 ARG 6 HD2 ARG 6 19.303 2.106 -5.842 66 HD3 ARG 6 HD1 ARG 6 20.114 1.522 -7.290 67 HE ARG 6 HE ARG 6 17.289 1.204 -6.629 68 HH11 ARG 6 HH21 ARG 6 19.990 0.301 -8.597 69 HH12 ARG 6 HH22 ARG 6 19.016 -0.283 -9.903 70 HH21 ARG 6 HH11 ARG 6 16.008 0.443 -8.340 71 HH22 ARG 6 HH12 ARG 6 16.763 -0.204 -9.758 72 HA PRO 7 HA PRO 7 16.574 -1.406 -0.712 73 HB2 PRO 7 HB2 PRO 7 16.013 -3.934 -1.571 74 HB3 PRO 7 HB1 PRO 7 14.953 -2.546 -1.887 75 HG2 PRO 7 HG2 PRO 7 16.927 -3.867 -3.682 76 HG3 PRO 7 HG1 PRO 7 15.313 -3.234 -4.049 77 HD2 PRO 7 HD2 PRO 7 17.614 -1.873 -4.645 78 HD3 PRO 7 HD1 PRO 7 16.069 -1.065 -4.296 79 H ARG 8 HN ARG 8 19.259 -2.442 -2.575 80 HA ARG 8 HA ARG 8 20.194 -4.657 -1.156 81 HB2 ARG 8 HB2 ARG 8 22.002 -2.527 -2.284 82 HB3 ARG 8 HB1 ARG 8 22.288 -4.263 -2.183 83 HG2 ARG 8 HG2 ARG 8 20.329 -2.818 -3.983 84 HG3 ARG 8 HG1 ARG 8 21.712 -3.797 -4.468 85 HD2 ARG 8 HD2 ARG 8 19.103 -4.714 -3.261 86 HD3 ARG 8 HD1 ARG 8 19.845 -5.219 -4.777 87 HE ARG 8 HE ARG 8 21.490 -5.842 -2.510 88 HH11 ARG 8 HH21 ARG 8 18.729 -6.810 -4.359 89 HH12 ARG 8 HH22 ARG 8 18.875 -8.486 -3.954 90 HH21 ARG 8 HH11 ARG 8 21.689 -8.040 -1.979 91 HH22 ARG 8 HH12 ARG 8 20.550 -9.183 -2.606 92 H LEU 9 HN LEU 9 20.819 -1.192 -0.605 93 HA LEU 9 HA LEU 9 22.155 -1.862 1.924 94 HB2 LEU 9 HB2 LEU 9 22.601 0.660 1.933 95 HB3 LEU 9 HB1 LEU 9 23.418 -0.291 0.693 96 HG LEU 9 HG LEU 9 20.769 0.609 -0.160 97 HD11 LEU 9 HD11 LEU 9 21.601 2.999 -0.496 98 HD12 LEU 9 HD12 LEU 9 22.853 2.632 0.689 99 HD13 LEU 9 HD13 LEU 9 21.154 2.571 1.156 100 HD21 LEU 9 HD21 LEU 9 23.574 1.022 -1.247 101 HD22 LEU 9 HD22 LEU 9 22.076 1.304 -2.136 102 HD23 LEU 9 HD23 LEU 9 22.515 -0.331 -1.642 103 H SER 10 HN SER 10 19.082 -1.294 0.888 104 HA SER 10 HA SER 10 18.280 0.252 3.257 105 HB2 SER 10 HB2 SER 10 17.417 0.327 0.628 106 HB3 SER 10 HB1 SER 10 16.151 -0.585 1.443 107 HG SER 10 HG SER 10 15.623 1.139 2.556 108 H HIS 11 HN HIS 11 19.205 -2.551 3.336 109 HA HIS 11 HA HIS 11 16.742 -3.931 4.190 110 HB2 HIS 11 HB2 HIS 11 17.933 -5.982 3.923 111 HB3 HIS 11 HB1 HIS 11 18.300 -5.007 2.499 112 HD2 HIS 11 HD2 HIS 11 20.828 -3.310 3.212 113 HE1 HIS 11 HE1 HIS 11 22.469 -6.689 5.138 114 HE2 HIS 11 HE2 HIS 11 22.999 -4.403 4.167 115 H LYS 12 HN LYS 12 18.774 -1.912 5.555 116 HA LYS 12 HA LYS 12 18.790 -3.370 8.122 117 HB2 LYS 12 HB2 LYS 12 21.077 -3.265 6.946 118 HB3 LYS 12 HB1 LYS 12 21.041 -1.539 7.310 119 HG2 LYS 12 HG2 LYS 12 22.070 -2.293 9.233 120 HG3 LYS 12 HG1 LYS 12 20.387 -2.451 9.737 121 HD2 LYS 12 HD2 LYS 12 21.230 -4.561 10.268 122 HD3 LYS 12 HD1 LYS 12 20.576 -4.837 8.654 123 HE2 LYS 12 HE2 LYS 12 23.049 -4.012 7.975 124 HE3 LYS 12 HE1 LYS 12 23.410 -4.707 9.554 125 HZ1 LYS 12 HZ1 LYS 12 21.868 -6.134 7.463 126 HZ2 LYS 12 HZ2 LYS 12 22.511 -6.777 8.898 127 HZ3 LYS 12 HZ3 LYS 12 23.548 -6.286 7.646 128 H GLY 13 HN GLY 13 19.712 -0.136 6.915 129 HA2 GLY 13 HA2 GLY 13 17.615 1.393 7.733 130 HA3 GLY 13 HA1 GLY 13 18.528 1.143 9.218 131 HA PRO 14 HA PRO 14 21.455 3.377 5.875 132 HB2 PRO 14 HB2 PRO 14 19.154 4.799 4.595 133 HB3 PRO 14 HB1 PRO 14 20.680 4.250 3.876 134 HG2 PRO 14 HG2 PRO 14 18.425 2.917 3.469 135 HG3 PRO 14 HG1 PRO 14 19.966 2.072 3.694 136 HD2 PRO 14 HD2 PRO 14 17.674 2.338 5.589 137 HD3 PRO 14 HD1 PRO 14 18.839 1.008 5.404 138 H MET 15 HN MET 15 18.498 4.626 7.325 139 HA MET 15 HA MET 15 18.926 7.279 7.650 140 HB2 MET 15 HB2 MET 15 17.643 5.189 9.282 141 HB3 MET 15 HB1 MET 15 18.080 6.648 10.166 142 HG2 MET 15 HG2 MET 15 16.760 8.032 8.774 143 HG3 MET 15 HG1 MET 15 16.638 6.801 7.519 144 HE1 MET 15 HE1 MET 15 15.455 3.986 9.423 145 HE2 MET 15 HE2 MET 15 15.876 4.635 7.842 146 HE3 MET 15 HE3 MET 15 14.183 4.432 8.280 147 HA PRO 16 HA PRO 16 22.606 8.338 9.846 148 HB2 PRO 16 HB2 PRO 16 20.823 9.245 12.081 149 HB3 PRO 16 HB1 PRO 16 22.196 10.082 11.333 150 HG2 PRO 16 HG2 PRO 16 19.682 10.726 10.760 151 HG3 PRO 16 HG1 PRO 16 20.960 10.773 9.533 152 HD2 PRO 16 HD2 PRO 16 18.713 8.869 9.817 153 HD3 PRO 16 HD1 PRO 16 19.658 9.300 8.375 154 H PHE 17 HN PHE 17 20.059 6.811 11.779 155 HA PHE 17 HA PHE 17 21.814 5.765 13.769 156 HB2 PHE 17 HB2 PHE 17 19.328 4.307 13.471 157 HB3 PHE 17 HB1 PHE 17 19.885 5.302 14.814 158 HD1 PHE 17 HD1 PHE 17 20.062 7.961 13.984 159 HD2 PHE 17 HD2 PHE 17 17.279 4.994 12.603 160 HE1 PHE 17 HE1 PHE 17 18.483 9.752 13.319 161 HE2 PHE 17 HE2 PHE 17 15.701 6.785 11.937 162 HZ PHE 17 HZ PHE 17 16.302 9.164 12.295 Start of MODEL 52 1 H1 LYS 1 HT1 LYS 1 10.097 5.301 -0.505 2 H2 LYS 1 HT2 LYS 1 10.903 6.126 -1.751 3 H3 LYS 1 HT3 LYS 1 11.361 4.541 -1.343 4 HA LYS 1 HA LYS 1 9.571 3.583 -2.362 5 HB2 LYS 1 HB2 LYS 1 8.133 5.459 -1.049 6 HB3 LYS 1 HB1 LYS 1 7.997 6.084 -2.692 7 HG2 LYS 1 HG2 LYS 1 7.431 3.590 -3.298 8 HG3 LYS 1 HG1 LYS 1 7.043 3.460 -1.581 9 HD2 LYS 1 HD2 LYS 1 5.550 5.469 -1.840 10 HD3 LYS 1 HD1 LYS 1 5.836 5.393 -3.578 11 HE2 LYS 1 HE2 LYS 1 3.787 4.208 -3.164 12 HE3 LYS 1 HE1 LYS 1 5.019 2.992 -3.501 13 HZ1 LYS 1 HZ1 LYS 1 5.345 2.822 -1.056 14 HZ2 LYS 1 HZ2 LYS 1 3.819 2.300 -1.592 15 HZ3 LYS 1 HZ3 LYS 1 3.987 3.818 -0.847 16 H PHE 2 HN PHE 2 8.159 4.707 -4.515 17 HA PHE 2 HA PHE 2 8.446 5.235 -6.730 18 HB2 PHE 2 HB2 PHE 2 9.399 7.371 -5.277 19 HB3 PHE 2 HB1 PHE 2 10.754 7.002 -6.344 20 HD1 PHE 2 HD1 PHE 2 7.041 7.487 -6.371 21 HD2 PHE 2 HD2 PHE 2 10.718 7.722 -8.578 22 HE1 PHE 2 HE1 PHE 2 5.837 8.545 -8.264 23 HE2 PHE 2 HE2 PHE 2 9.515 8.780 -10.471 24 HZ PHE 2 HZ PHE 2 7.074 9.192 -10.314 25 H ARG 3 HN ARG 3 10.845 5.962 -8.096 26 HA ARG 3 HA ARG 3 11.908 3.391 -8.643 27 HB2 ARG 3 HB2 ARG 3 12.849 6.159 -9.410 28 HB3 ARG 3 HB1 ARG 3 13.562 4.669 -10.033 29 HG2 ARG 3 HG2 ARG 3 11.529 4.022 -11.097 30 HG3 ARG 3 HG1 ARG 3 10.600 5.240 -10.221 31 HD2 ARG 3 HD2 ARG 3 12.841 5.955 -12.116 32 HD3 ARG 3 HD1 ARG 3 11.167 5.807 -12.642 33 HE ARG 3 HE ARG 3 11.259 7.522 -10.405 34 HH11 ARG 3 HH21 ARG 3 12.257 7.347 -13.714 35 HH12 ARG 3 HH22 ARG 3 12.177 9.058 -13.971 36 HH21 ARG 3 HH11 ARG 3 11.152 9.765 -10.735 37 HH22 ARG 3 HH12 ARG 3 11.551 10.427 -12.285 38 H ARG 4 HN ARG 4 12.960 6.041 -6.598 39 HA ARG 4 HA ARG 4 15.574 4.967 -6.110 40 HB2 ARG 4 HB2 ARG 4 15.031 6.679 -4.005 41 HB3 ARG 4 HB1 ARG 4 15.807 7.128 -5.518 42 HG2 ARG 4 HG2 ARG 4 12.800 7.098 -5.172 43 HG3 ARG 4 HG1 ARG 4 13.779 8.524 -4.845 44 HD2 ARG 4 HD2 ARG 4 12.750 7.733 -7.335 45 HD3 ARG 4 HD1 ARG 4 13.912 9.019 -7.031 46 HE ARG 4 HE ARG 4 15.212 6.478 -7.173 47 HH11 ARG 4 HH21 ARG 4 13.720 8.971 -9.054 48 HH12 ARG 4 HH22 ARG 4 14.653 8.645 -10.474 49 HH21 ARG 4 HH11 ARG 4 16.437 6.045 -9.033 50 HH22 ARG 4 HH12 ARG 4 16.190 6.990 -10.464 51 H GLN 5 HN GLN 5 15.195 2.834 -5.459 52 HA GLN 5 HA GLN 5 13.943 2.517 -2.797 53 HB2 GLN 5 HB2 GLN 5 14.473 0.149 -4.502 54 HB3 GLN 5 HB1 GLN 5 13.104 0.490 -3.444 55 HG2 GLN 5 HG2 GLN 5 12.594 2.368 -5.231 56 HG3 GLN 5 HG1 GLN 5 13.576 1.342 -6.277 57 HE21 GLN 5 HE21 GLN 5 10.430 1.914 -5.577 58 HE22 GLN 5 HE22 GLN 5 9.782 0.359 -5.798 59 H ARG 6 HN ARG 6 16.367 0.861 -4.818 60 HA ARG 6 HA ARG 6 18.339 -0.165 -4.265 61 HB2 ARG 6 HB2 ARG 6 18.360 2.492 -2.951 62 HB3 ARG 6 HB1 ARG 6 19.568 1.347 -2.379 63 HG2 ARG 6 HG2 ARG 6 20.532 2.619 -4.198 64 HG3 ARG 6 HG1 ARG 6 20.266 0.974 -4.766 65 HD2 ARG 6 HD2 ARG 6 19.467 2.413 -6.498 66 HD3 ARG 6 HD1 ARG 6 18.031 1.792 -5.691 67 HE ARG 6 HE ARG 6 18.435 4.083 -4.351 68 HH11 ARG 6 HH21 ARG 6 18.498 3.322 -7.727 69 HH12 ARG 6 HH22 ARG 6 17.988 4.897 -8.231 70 HH21 ARG 6 HH11 ARG 6 17.769 6.151 -5.006 71 HH22 ARG 6 HH12 ARG 6 17.574 6.498 -6.693 72 HA PRO 7 HA PRO 7 16.661 -1.974 -0.350 73 HB2 PRO 7 HB2 PRO 7 16.113 -4.454 -1.264 74 HB3 PRO 7 HB1 PRO 7 15.004 -3.093 -1.522 75 HG2 PRO 7 HG2 PRO 7 16.925 -4.349 -3.409 76 HG3 PRO 7 HG1 PRO 7 15.293 -3.726 -3.702 77 HD2 PRO 7 HD2 PRO 7 17.631 -2.351 -4.288 78 HD3 PRO 7 HD1 PRO 7 16.041 -1.591 -4.061 79 H ARG 8 HN ARG 8 19.388 -2.196 -2.130 80 HA ARG 8 HA ARG 8 20.570 -4.600 -1.117 81 HB2 ARG 8 HB2 ARG 8 21.829 -2.146 -2.365 82 HB3 ARG 8 HB1 ARG 8 22.667 -3.665 -2.044 83 HG2 ARG 8 HG2 ARG 8 21.962 -4.412 -4.046 84 HG3 ARG 8 HG1 ARG 8 20.311 -4.367 -3.429 85 HD2 ARG 8 HD2 ARG 8 20.582 -3.041 -5.519 86 HD3 ARG 8 HD1 ARG 8 20.054 -2.057 -4.156 87 HE ARG 8 HE ARG 8 22.823 -1.909 -4.168 88 HH11 ARG 8 HH21 ARG 8 20.203 -1.197 -6.314 89 HH12 ARG 8 HH22 ARG 8 21.025 0.104 -7.107 90 HH21 ARG 8 HH11 ARG 8 23.906 -0.204 -5.204 91 HH22 ARG 8 HH12 ARG 8 23.121 0.666 -6.479 92 H LEU 9 HN LEU 9 20.747 -1.163 -0.269 93 HA LEU 9 HA LEU 9 22.089 -1.920 2.261 94 HB2 LEU 9 HB2 LEU 9 23.060 0.353 2.260 95 HB3 LEU 9 HB1 LEU 9 23.555 -0.571 0.840 96 HG LEU 9 HG LEU 9 21.120 0.710 0.159 97 HD11 LEU 9 HD11 LEU 9 23.135 2.600 1.414 98 HD12 LEU 9 HD12 LEU 9 21.538 2.231 2.067 99 HD13 LEU 9 HD13 LEU 9 21.688 3.078 0.527 100 HD21 LEU 9 HD21 LEU 9 23.011 0.146 -1.345 101 HD22 LEU 9 HD22 LEU 9 23.988 1.393 -0.569 102 HD23 LEU 9 HD23 LEU 9 22.554 1.842 -1.493 103 H SER 10 HN SER 10 19.223 -0.944 0.948 104 HA SER 10 HA SER 10 18.473 0.787 3.203 105 HB2 SER 10 HB2 SER 10 17.924 1.398 0.793 106 HB3 SER 10 HB1 SER 10 16.776 0.063 0.812 107 HG SER 10 HG SER 10 16.521 1.580 3.026 108 H HIS 11 HN HIS 11 18.830 -2.301 3.036 109 HA HIS 11 HA HIS 11 16.268 -2.938 4.374 110 HB2 HIS 11 HB2 HIS 11 16.118 -5.003 3.306 111 HB3 HIS 11 HB1 HIS 11 16.713 -3.963 2.012 112 HD2 HIS 11 HD2 HIS 11 19.894 -3.953 2.546 113 HE1 HIS 11 HE1 HIS 11 19.630 -8.160 2.768 114 HE2 HIS 11 HE2 HIS 11 21.218 -6.202 2.463 115 H LYS 12 HN LYS 12 19.739 -3.289 4.227 116 HA LYS 12 HA LYS 12 19.718 -4.275 6.995 117 HB2 LYS 12 HB2 LYS 12 20.012 -6.142 5.171 118 HB3 LYS 12 HB1 LYS 12 21.649 -5.496 5.056 119 HG2 LYS 12 HG2 LYS 12 21.952 -7.065 6.735 120 HG3 LYS 12 HG1 LYS 12 21.535 -5.650 7.704 121 HD2 LYS 12 HD2 LYS 12 19.060 -6.518 7.297 122 HD3 LYS 12 HD1 LYS 12 19.881 -8.061 7.059 123 HE2 LYS 12 HE2 LYS 12 19.375 -7.971 9.386 124 HE3 LYS 12 HE1 LYS 12 21.092 -7.587 9.266 125 HZ1 LYS 12 HZ1 LYS 12 19.981 -6.034 10.721 126 HZ2 LYS 12 HZ2 LYS 12 18.872 -5.627 9.501 127 HZ3 LYS 12 HZ3 LYS 12 20.514 -5.229 9.328 128 H GLY 13 HN GLY 13 21.795 -3.258 4.280 129 HA2 GLY 13 HA2 GLY 13 23.276 -1.435 4.270 130 HA3 GLY 13 HA1 GLY 13 23.098 -1.307 6.018 131 HA PRO 14 HA PRO 14 26.066 -5.157 5.012 132 HB2 PRO 14 HB2 PRO 14 27.058 -3.959 2.457 133 HB3 PRO 14 HB1 PRO 14 26.848 -5.666 2.897 134 HG2 PRO 14 HG2 PRO 14 25.123 -4.447 1.294 135 HG3 PRO 14 HG1 PRO 14 24.584 -5.628 2.501 136 HD2 PRO 14 HD2 PRO 14 24.318 -2.653 2.534 137 HD3 PRO 14 HD1 PRO 14 23.243 -3.893 3.221 138 H MET 15 HN MET 15 26.916 -1.942 3.728 139 HA MET 15 HA MET 15 28.587 -0.472 4.227 140 HB2 MET 15 HB2 MET 15 28.498 -1.907 6.890 141 HB3 MET 15 HB1 MET 15 29.336 -0.389 6.594 142 HG2 MET 15 HG2 MET 15 26.767 0.040 5.572 143 HG3 MET 15 HG1 MET 15 26.498 -0.873 7.055 144 HE1 MET 15 HE1 MET 15 29.633 1.968 6.629 145 HE2 MET 15 HE2 MET 15 28.354 3.124 6.262 146 HE3 MET 15 HE3 MET 15 28.474 1.630 5.335 147 HA PRO 16 HA PRO 16 32.472 -2.322 3.095 148 HB2 PRO 16 HB2 PRO 16 33.672 -0.584 5.216 149 HB3 PRO 16 HB1 PRO 16 34.174 -0.804 3.530 150 HG2 PRO 16 HG2 PRO 16 32.855 1.361 4.353 151 HG3 PRO 16 HG1 PRO 16 32.615 0.665 2.742 152 HD2 PRO 16 HD2 PRO 16 30.796 0.648 5.075 153 HD3 PRO 16 HD1 PRO 16 30.427 0.476 3.345 154 H PHE 17 HN PHE 17 31.878 -1.771 6.537 155 HA PHE 17 HA PHE 17 33.651 -3.705 7.564 156 HB2 PHE 17 HB2 PHE 17 31.199 -3.232 9.109 157 HB3 PHE 17 HB1 PHE 17 32.883 -2.989 9.567 158 HD1 PHE 17 HD2 PHE 17 33.953 -1.106 7.690 159 HD2 PHE 17 HD1 PHE 17 30.006 -1.244 9.383 160 HE1 PHE 17 HE2 PHE 17 33.703 1.330 7.308 161 HE2 PHE 17 HE1 PHE 17 29.757 1.192 8.999 162 HZ PHE 17 HZ PHE 17 31.605 2.480 7.963 Start of MODEL 53 1 H1 LYS 1 HT1 LYS 1 11.901 13.551 -6.703 2 H2 LYS 1 HT2 LYS 1 12.268 14.297 -5.222 3 H3 LYS 1 HT3 LYS 1 10.656 13.935 -5.617 4 HA LYS 1 HA LYS 1 12.769 11.884 -5.271 5 HB2 LYS 1 HB2 LYS 1 11.814 11.469 -3.070 6 HB3 LYS 1 HB1 LYS 1 12.293 13.163 -3.170 7 HG2 LYS 1 HG2 LYS 1 10.183 13.620 -2.483 8 HG3 LYS 1 HG1 LYS 1 9.706 13.221 -4.134 9 HD2 LYS 1 HD2 LYS 1 9.586 10.782 -3.338 10 HD3 LYS 1 HD1 LYS 1 9.670 11.431 -1.700 11 HE2 LYS 1 HE2 LYS 1 7.736 13.020 -2.635 12 HE3 LYS 1 HE1 LYS 1 7.482 11.652 -3.719 13 HZ1 LYS 1 HZ1 LYS 1 7.879 10.675 -1.125 14 HZ2 LYS 1 HZ2 LYS 1 6.482 10.578 -2.085 15 HZ3 LYS 1 HZ3 LYS 1 6.711 11.902 -1.045 16 H PHE 2 HN PHE 2 11.841 9.743 -5.125 17 HA PHE 2 HA PHE 2 9.059 9.406 -5.922 18 HB2 PHE 2 HB2 PHE 2 10.679 7.765 -7.661 19 HB3 PHE 2 HB1 PHE 2 9.412 8.918 -8.080 20 HD1 PHE 2 HD1 PHE 2 9.950 11.306 -8.457 21 HD2 PHE 2 HD2 PHE 2 13.013 8.389 -7.707 22 HE1 PHE 2 HE1 PHE 2 11.667 12.893 -9.285 23 HE2 PHE 2 HE2 PHE 2 14.729 9.976 -8.535 24 HZ PHE 2 HZ PHE 2 14.055 12.229 -9.324 25 H ARG 3 HN ARG 3 11.998 7.390 -6.083 26 HA ARG 3 HA ARG 3 10.936 5.727 -3.902 27 HB2 ARG 3 HB2 ARG 3 11.971 4.557 -6.491 28 HB3 ARG 3 HB1 ARG 3 11.253 3.689 -5.134 29 HG2 ARG 3 HG2 ARG 3 9.117 4.878 -5.508 30 HG3 ARG 3 HG1 ARG 3 9.835 5.719 -6.884 31 HD2 ARG 3 HD2 ARG 3 9.715 2.704 -6.684 32 HD3 ARG 3 HD1 ARG 3 8.458 3.662 -7.464 33 HE ARG 3 HE ARG 3 10.959 4.401 -8.542 34 HH11 ARG 3 HH21 ARG 3 8.753 1.737 -8.413 35 HH12 ARG 3 HH22 ARG 3 9.211 1.107 -9.959 36 HH21 ARG 3 HH11 ARG 3 11.562 3.579 -10.570 37 HH22 ARG 3 HH12 ARG 3 10.801 2.149 -11.181 38 H ARG 4 HN ARG 4 13.604 5.297 -6.210 39 HA ARG 4 HA ARG 4 15.819 4.773 -5.789 40 HB2 ARG 4 HB2 ARG 4 15.266 7.433 -5.304 41 HB3 ARG 4 HB1 ARG 4 16.132 6.952 -3.849 42 HG2 ARG 4 HG2 ARG 4 17.840 7.621 -5.340 43 HG3 ARG 4 HG1 ARG 4 17.845 5.862 -5.444 44 HD2 ARG 4 HD2 ARG 4 17.183 7.857 -7.494 45 HD3 ARG 4 HD1 ARG 4 17.683 6.180 -7.682 46 HE ARG 4 HE ARG 4 15.011 6.276 -6.733 47 HH11 ARG 4 HH21 ARG 4 16.953 6.917 -9.525 48 HH12 ARG 4 HH22 ARG 4 15.677 6.603 -10.652 49 HH21 ARG 4 HH11 ARG 4 13.335 5.862 -8.205 50 HH22 ARG 4 HH12 ARG 4 13.630 6.006 -9.906 51 H GLN 5 HN GLN 5 14.016 3.341 -4.126 52 HA GLN 5 HA GLN 5 14.833 3.374 -1.398 53 HB2 GLN 5 HB2 GLN 5 13.854 0.824 -2.530 54 HB3 GLN 5 HB1 GLN 5 13.300 1.714 -1.114 55 HG2 GLN 5 HG2 GLN 5 12.397 3.438 -2.848 56 HG3 GLN 5 HG1 GLN 5 12.565 2.114 -4.002 57 HE21 GLN 5 HE21 GLN 5 10.164 3.512 -2.440 58 HE22 GLN 5 HE22 GLN 5 9.238 2.173 -1.957 59 H ARG 6 HN ARG 6 15.408 0.875 -3.879 60 HA ARG 6 HA ARG 6 17.099 -0.666 -4.101 61 HB2 ARG 6 HB2 ARG 6 18.414 1.945 -3.553 62 HB3 ARG 6 HB1 ARG 6 19.426 0.503 -3.479 63 HG2 ARG 6 HG2 ARG 6 19.344 1.527 -5.764 64 HG3 ARG 6 HG1 ARG 6 18.766 -0.139 -5.729 65 HD2 ARG 6 HD2 ARG 6 16.564 0.470 -6.075 66 HD3 ARG 6 HD1 ARG 6 16.768 2.041 -5.307 67 HE ARG 6 HE ARG 6 17.376 2.910 -7.369 68 HH11 ARG 6 HH21 ARG 6 17.515 -0.547 -7.384 69 HH12 ARG 6 HH22 ARG 6 17.795 -0.667 -9.089 70 HH21 ARG 6 HH11 ARG 6 17.745 2.762 -9.605 71 HH22 ARG 6 HH12 ARG 6 17.924 1.207 -10.347 72 HA PRO 7 HA PRO 7 16.865 -1.563 0.484 73 HB2 PRO 7 HB2 PRO 7 16.439 -4.259 -0.707 74 HB3 PRO 7 HB1 PRO 7 15.557 -3.451 0.603 75 HG2 PRO 7 HG2 PRO 7 14.510 -3.718 -1.835 76 HG3 PRO 7 HG1 PRO 7 14.215 -2.279 -0.842 77 HD2 PRO 7 HD2 PRO 7 16.000 -2.593 -3.220 78 HD3 PRO 7 HD1 PRO 7 15.072 -1.175 -2.685 79 H ARG 8 HN ARG 8 18.693 -2.813 -2.209 80 HA ARG 8 HA ARG 8 20.391 -4.660 -1.154 81 HB2 ARG 8 HB2 ARG 8 21.999 -2.790 -2.600 82 HB3 ARG 8 HB1 ARG 8 21.394 -4.354 -3.131 83 HG2 ARG 8 HG2 ARG 8 19.761 -1.802 -3.242 84 HG3 ARG 8 HG1 ARG 8 20.701 -2.428 -4.592 85 HD2 ARG 8 HD2 ARG 8 18.920 -4.407 -3.309 86 HD3 ARG 8 HD1 ARG 8 18.098 -3.087 -4.140 87 HE ARG 8 HE ARG 8 20.181 -4.148 -5.761 88 HH11 ARG 8 HH21 ARG 8 17.014 -4.814 -4.535 89 HH12 ARG 8 HH22 ARG 8 16.548 -5.794 -5.884 90 HH21 ARG 8 HH11 ARG 8 19.574 -5.428 -7.537 91 HH22 ARG 8 HH12 ARG 8 17.996 -6.142 -7.584 92 H LEU 9 HN LEU 9 20.502 -1.165 -0.730 93 HA LEU 9 HA LEU 9 22.635 -1.509 1.294 94 HB2 LEU 9 HB2 LEU 9 23.051 0.929 0.951 95 HB3 LEU 9 HB1 LEU 9 23.326 -0.036 -0.500 96 HG LEU 9 HG LEU 9 20.561 0.745 -0.401 97 HD11 LEU 9 HD11 LEU 9 21.249 2.629 0.970 98 HD12 LEU 9 HD12 LEU 9 20.937 3.214 -0.665 99 HD13 LEU 9 HD13 LEU 9 22.596 2.975 -0.115 100 HD21 LEU 9 HD21 LEU 9 21.781 0.128 -2.434 101 HD22 LEU 9 HD22 LEU 9 22.878 1.492 -2.216 102 HD23 LEU 9 HD23 LEU 9 21.178 1.779 -2.587 103 H SER 10 HN SER 10 19.400 -1.316 1.108 104 HA SER 10 HA SER 10 19.210 0.021 3.727 105 HB2 SER 10 HB2 SER 10 17.511 0.545 1.294 106 HB3 SER 10 HB1 SER 10 16.968 0.932 2.924 107 HG SER 10 HG SER 10 19.132 1.975 1.447 108 H HIS 11 HN HIS 11 19.298 -2.791 2.928 109 HA HIS 11 HA HIS 11 16.660 -3.889 3.059 110 HB2 HIS 11 HB2 HIS 11 17.774 -6.023 3.290 111 HB3 HIS 11 HB1 HIS 11 18.642 -5.066 2.089 112 HD2 HIS 11 HD2 HIS 11 20.206 -3.261 4.620 113 HE1 HIS 11 HE1 HIS 11 22.041 -7.006 5.265 114 HE2 HIS 11 HE2 HIS 11 22.200 -4.518 5.740 115 H LYS 12 HN LYS 12 18.737 -2.508 5.359 116 HA LYS 12 HA LYS 12 16.966 -3.361 7.521 117 HB2 LYS 12 HB2 LYS 12 19.824 -4.146 7.257 118 HB3 LYS 12 HB1 LYS 12 19.275 -3.645 8.858 119 HG2 LYS 12 HG2 LYS 12 17.447 -5.288 8.763 120 HG3 LYS 12 HG1 LYS 12 17.958 -5.776 7.147 121 HD2 LYS 12 HD2 LYS 12 20.278 -5.914 8.732 122 HD3 LYS 12 HD1 LYS 12 18.995 -6.621 9.717 123 HE2 LYS 12 HE2 LYS 12 19.775 -7.423 6.900 124 HE3 LYS 12 HE1 LYS 12 19.962 -8.385 8.366 125 HZ1 LYS 12 HZ1 LYS 12 17.292 -7.396 7.679 126 HZ2 LYS 12 HZ2 LYS 12 17.746 -8.823 8.482 127 HZ3 LYS 12 HZ3 LYS 12 17.912 -8.704 6.795 128 H GLY 13 HN GLY 13 16.424 -1.060 7.105 129 HA2 GLY 13 HA2 GLY 13 17.735 0.624 9.025 130 HA3 GLY 13 HA1 GLY 13 18.053 1.134 7.370 131 HA PRO 14 HA PRO 14 14.198 3.123 6.636 132 HB2 PRO 14 HB2 PRO 14 13.058 0.700 5.294 133 HB3 PRO 14 HB1 PRO 14 13.096 2.386 4.736 134 HG2 PRO 14 HG2 PRO 14 14.766 0.581 3.743 135 HG3 PRO 14 HG1 PRO 14 15.285 2.249 4.047 136 HD2 PRO 14 HD2 PRO 14 15.946 -0.232 5.567 137 HD3 PRO 14 HD1 PRO 14 16.909 1.245 5.340 138 H MET 15 HN MET 15 13.456 -0.308 7.292 139 HA MET 15 HA MET 15 12.012 -1.326 8.733 140 HB2 MET 15 HB2 MET 15 12.410 1.230 10.304 141 HB3 MET 15 HB1 MET 15 11.665 -0.234 10.935 142 HG2 MET 15 HG2 MET 15 14.065 -1.121 9.802 143 HG3 MET 15 HG1 MET 15 14.489 0.399 10.588 144 HE1 MET 15 HE1 MET 15 12.506 -2.639 10.669 145 HE2 MET 15 HE2 MET 15 11.568 -2.264 12.112 146 HE3 MET 15 HE3 MET 15 12.858 -3.462 12.196 147 HA PRO 16 HA PRO 16 7.869 -0.219 7.537 148 HB2 PRO 16 HB2 PRO 16 7.150 -0.725 10.398 149 HB3 PRO 16 HB1 PRO 16 6.375 -1.332 8.924 150 HG2 PRO 16 HG2 PRO 16 7.968 -2.852 10.422 151 HG3 PRO 16 HG1 PRO 16 7.903 -3.007 8.659 152 HD2 PRO 16 HD2 PRO 16 10.053 -1.894 10.360 153 HD3 PRO 16 HD1 PRO 16 10.137 -2.569 8.717 154 H PHE 17 HN PHE 17 9.039 0.948 10.664 155 HA PHE 17 HA PHE 17 7.293 3.150 10.933 156 HB2 PHE 17 HB2 PHE 17 9.967 3.464 12.101 157 HB3 PHE 17 HB1 PHE 17 8.387 3.462 12.886 158 HD1 PHE 17 HD2 PHE 17 7.217 0.913 12.324 159 HD2 PHE 17 HD1 PHE 17 11.345 1.845 13.064 160 HE1 PHE 17 HE2 PHE 17 7.604 -1.412 13.091 161 HE2 PHE 17 HE1 PHE 17 11.732 -0.481 13.829 162 HZ PHE 17 HZ PHE 17 9.863 -2.110 13.844 Start of MODEL 54 1 H1 LYS 1 HT1 LYS 1 7.886 2.720 -10.788 2 H2 LYS 1 HT2 LYS 1 6.510 3.020 -11.737 3 H3 LYS 1 HT3 LYS 1 7.990 2.637 -12.479 4 HA LYS 1 HA LYS 1 6.019 0.899 -11.242 5 HB2 LYS 1 HB2 LYS 1 6.607 1.051 -13.713 6 HB3 LYS 1 HB1 LYS 1 8.172 0.351 -13.302 7 HG2 LYS 1 HG2 LYS 1 6.220 -1.273 -12.041 8 HG3 LYS 1 HG1 LYS 1 5.648 -0.987 -13.685 9 HD2 LYS 1 HD2 LYS 1 7.926 -1.639 -14.521 10 HD3 LYS 1 HD1 LYS 1 8.349 -2.086 -12.868 11 HE2 LYS 1 HE2 LYS 1 7.587 -4.135 -13.578 12 HE3 LYS 1 HE1 LYS 1 6.041 -3.446 -13.082 13 HZ1 LYS 1 HZ1 LYS 1 6.206 -2.514 -15.556 14 HZ2 LYS 1 HZ2 LYS 1 5.478 -4.001 -15.175 15 HZ3 LYS 1 HZ3 LYS 1 7.076 -3.957 -15.749 16 H PHE 2 HN PHE 2 6.614 -1.108 -10.269 17 HA PHE 2 HA PHE 2 7.800 -2.444 -8.827 18 HB2 PHE 2 HB2 PHE 2 9.593 -1.756 -10.904 19 HB3 PHE 2 HB1 PHE 2 10.490 -1.611 -9.395 20 HD1 PHE 2 HD1 PHE 2 7.871 -3.900 -10.821 21 HD2 PHE 2 HD2 PHE 2 11.605 -3.538 -8.726 22 HE1 PHE 2 HE1 PHE 2 8.035 -6.371 -10.684 23 HE2 PHE 2 HE2 PHE 2 11.767 -6.008 -8.589 24 HZ PHE 2 HZ PHE 2 9.983 -7.425 -9.569 25 H ARG 3 HN ARG 3 10.173 -2.037 -7.455 26 HA ARG 3 HA ARG 3 9.346 0.036 -5.585 27 HB2 ARG 3 HB2 ARG 3 11.717 -1.795 -5.287 28 HB3 ARG 3 HB1 ARG 3 10.781 -1.003 -4.023 29 HG2 ARG 3 HG2 ARG 3 9.628 -2.940 -3.868 30 HG3 ARG 3 HG1 ARG 3 8.861 -2.461 -5.379 31 HD2 ARG 3 HD2 ARG 3 10.980 -3.554 -6.483 32 HD3 ARG 3 HD1 ARG 3 11.124 -4.386 -4.938 33 HE ARG 3 HE ARG 3 9.078 -4.773 -6.951 34 HH11 ARG 3 HH21 ARG 3 10.044 -5.167 -3.653 35 HH12 ARG 3 HH22 ARG 3 8.972 -6.492 -3.354 36 HH21 ARG 3 HH11 ARG 3 7.671 -6.517 -6.567 37 HH22 ARG 3 HH12 ARG 3 7.627 -7.256 -5.001 38 H ARG 4 HN ARG 4 12.357 -0.913 -7.249 39 HA ARG 4 HA ARG 4 14.274 0.294 -7.676 40 HB2 ARG 4 HB2 ARG 4 12.163 2.328 -8.434 41 HB3 ARG 4 HB1 ARG 4 13.846 2.362 -8.958 42 HG2 ARG 4 HG2 ARG 4 12.366 -0.179 -9.421 43 HG3 ARG 4 HG1 ARG 4 11.887 1.198 -10.409 44 HD2 ARG 4 HD2 ARG 4 13.837 -0.405 -11.189 45 HD3 ARG 4 HD1 ARG 4 13.938 1.330 -11.470 46 HE ARG 4 HE ARG 4 15.128 1.031 -9.040 47 HH11 ARG 4 HH21 ARG 4 15.486 -0.498 -12.126 48 HH12 ARG 4 HH22 ARG 4 17.166 -0.852 -11.906 49 HH21 ARG 4 HH11 ARG 4 17.328 0.564 -8.746 50 HH22 ARG 4 HH12 ARG 4 18.210 -0.251 -9.995 51 H GLN 5 HN GLN 5 14.339 0.301 -5.159 52 HA GLN 5 HA GLN 5 14.692 3.106 -4.307 53 HB2 GLN 5 HB2 GLN 5 13.671 2.715 -2.240 54 HB3 GLN 5 HB1 GLN 5 12.634 1.832 -3.362 55 HG2 GLN 5 HG2 GLN 5 14.178 -0.191 -2.874 56 HG3 GLN 5 HG1 GLN 5 14.707 0.735 -1.470 57 HE21 GLN 5 HE21 GLN 5 12.138 -1.233 -2.745 58 HE22 GLN 5 HE22 GLN 5 11.098 -1.094 -1.411 59 H ARG 6 HN ARG 6 16.333 0.530 -5.171 60 HA ARG 6 HA ARG 6 18.375 -0.389 -4.652 61 HB2 ARG 6 HB2 ARG 6 18.498 2.440 -3.800 62 HB3 ARG 6 HB1 ARG 6 19.733 1.394 -3.104 63 HG2 ARG 6 HG2 ARG 6 20.511 2.366 -5.228 64 HG3 ARG 6 HG1 ARG 6 20.357 0.615 -5.359 65 HD2 ARG 6 HD2 ARG 6 17.880 2.013 -6.033 66 HD3 ARG 6 HD1 ARG 6 19.221 2.468 -7.079 67 HE ARG 6 HE ARG 6 17.986 -0.165 -6.880 68 HH11 ARG 6 HH21 ARG 6 20.634 1.786 -7.954 69 HH12 ARG 6 HH22 ARG 6 21.140 0.668 -9.175 70 HH21 ARG 6 HH11 ARG 6 18.642 -1.633 -8.482 71 HH22 ARG 6 HH12 ARG 6 20.014 -1.268 -9.473 72 HA PRO 7 HA PRO 7 16.897 -1.491 -0.371 73 HB2 PRO 7 HB2 PRO 7 16.104 -4.031 -0.882 74 HB3 PRO 7 HB1 PRO 7 15.051 -2.631 -1.164 75 HG2 PRO 7 HG2 PRO 7 16.629 -4.230 -3.110 76 HG3 PRO 7 HG1 PRO 7 15.009 -3.529 -3.270 77 HD2 PRO 7 HD2 PRO 7 17.295 -2.398 -4.333 78 HD3 PRO 7 HD1 PRO 7 15.820 -1.489 -3.943 79 H ARG 8 HN ARG 8 19.367 -2.230 -2.401 80 HA ARG 8 HA ARG 8 20.522 -4.576 -1.369 81 HB2 ARG 8 HB2 ARG 8 21.796 -2.109 -2.567 82 HB3 ARG 8 HB1 ARG 8 22.665 -3.607 -2.235 83 HG2 ARG 8 HG2 ARG 8 21.916 -4.510 -4.155 84 HG3 ARG 8 HG1 ARG 8 20.246 -4.225 -3.665 85 HD2 ARG 8 HD2 ARG 8 20.918 -3.090 -5.820 86 HD3 ARG 8 HD1 ARG 8 20.262 -2.010 -4.593 87 HE ARG 8 HE ARG 8 22.979 -1.965 -4.175 88 HH11 ARG 8 HH21 ARG 8 20.843 -1.392 -6.837 89 HH12 ARG 8 HH22 ARG 8 21.875 -0.225 -7.590 90 HH21 ARG 8 HH11 ARG 8 24.337 -0.435 -5.160 91 HH22 ARG 8 HH12 ARG 8 23.853 0.318 -6.641 92 H LEU 9 HN LEU 9 20.362 -1.328 -0.145 93 HA LEU 9 HA LEU 9 21.823 -2.200 2.266 94 HB2 LEU 9 HB2 LEU 9 22.850 0.081 2.380 95 HB3 LEU 9 HB1 LEU 9 23.419 -0.884 1.017 96 HG LEU 9 HG LEU 9 21.028 0.606 0.310 97 HD11 LEU 9 HD11 LEU 9 23.422 2.142 1.358 98 HD12 LEU 9 HD12 LEU 9 21.755 2.253 1.926 99 HD13 LEU 9 HD13 LEU 9 22.181 2.849 0.322 100 HD21 LEU 9 HD21 LEU 9 23.866 0.829 -0.730 101 HD22 LEU 9 HD22 LEU 9 22.379 1.213 -1.596 102 HD23 LEU 9 HD23 LEU 9 22.761 -0.463 -1.198 103 H SER 10 HN SER 10 19.000 -1.157 1.017 104 HA SER 10 HA SER 10 18.304 0.671 3.199 105 HB2 SER 10 HB2 SER 10 17.554 0.569 0.540 106 HB3 SER 10 HB1 SER 10 16.156 -0.106 1.374 107 HG SER 10 HG SER 10 17.472 2.327 2.033 108 H HIS 11 HN HIS 11 18.701 -2.440 3.190 109 HA HIS 11 HA HIS 11 16.257 -3.005 4.757 110 HB2 HIS 11 HB2 HIS 11 16.040 -5.132 3.827 111 HB3 HIS 11 HB1 HIS 11 16.519 -4.164 2.432 112 HD2 HIS 11 HD2 HIS 11 19.750 -4.100 2.791 113 HE1 HIS 11 HE1 HIS 11 19.512 -8.304 3.116 114 HE2 HIS 11 HE2 HIS 11 21.074 -6.349 2.680 115 H LYS 12 HN LYS 12 19.433 -2.439 4.975 116 HA LYS 12 HA LYS 12 19.682 -4.069 7.402 117 HB2 LYS 12 HB2 LYS 12 20.820 -5.093 5.242 118 HB3 LYS 12 HB1 LYS 12 22.069 -3.903 5.610 119 HG2 LYS 12 HG2 LYS 12 22.810 -5.709 6.874 120 HG3 LYS 12 HG1 LYS 12 21.818 -4.860 8.062 121 HD2 LYS 12 HD2 LYS 12 19.897 -6.371 6.983 122 HD3 LYS 12 HD1 LYS 12 21.271 -7.413 6.614 123 HE2 LYS 12 HE2 LYS 12 20.427 -8.074 8.776 124 HE3 LYS 12 HE1 LYS 12 21.952 -7.227 9.040 125 HZ1 LYS 12 HZ1 LYS 12 20.379 -6.378 10.578 126 HZ2 LYS 12 HZ2 LYS 12 19.210 -6.143 9.367 127 HZ3 LYS 12 HZ3 LYS 12 20.609 -5.181 9.400 128 H GLY 13 HN GLY 13 20.991 -1.499 5.350 129 HA2 GLY 13 HA2 GLY 13 22.055 0.476 5.857 130 HA3 GLY 13 HA1 GLY 13 21.170 0.414 7.378 131 HA PRO 14 HA PRO 14 25.438 -2.082 7.881 132 HB2 PRO 14 HB2 PRO 14 26.876 -0.346 5.915 133 HB3 PRO 14 HB1 PRO 14 27.130 -2.058 6.306 134 HG2 PRO 14 HG2 PRO 14 25.888 -1.339 4.076 135 HG3 PRO 14 HG1 PRO 14 25.369 -2.757 5.006 136 HD2 PRO 14 HD2 PRO 14 24.071 -0.075 4.787 137 HD3 PRO 14 HD1 PRO 14 23.329 -1.674 5.021 138 H MET 15 HN MET 15 27.764 -0.936 8.445 139 HA MET 15 HA MET 15 28.815 0.496 9.882 140 HB2 MET 15 HB2 MET 15 27.124 2.287 8.197 141 HB3 MET 15 HB1 MET 15 27.913 2.979 9.612 142 HG2 MET 15 HG2 MET 15 30.072 2.444 8.818 143 HG3 MET 15 HG1 MET 15 29.446 1.276 7.654 144 HE1 MET 15 HE1 MET 15 27.431 2.241 5.873 145 HE2 MET 15 HE2 MET 15 29.019 1.660 5.379 146 HE3 MET 15 HE3 MET 15 28.362 3.125 4.658 147 HA PRO 16 HA PRO 16 26.718 0.690 13.772 148 HB2 PRO 16 HB2 PRO 16 27.487 3.587 13.829 149 HB3 PRO 16 HB1 PRO 16 27.652 2.358 15.099 150 HG2 PRO 16 HG2 PRO 16 29.720 3.155 13.626 151 HG3 PRO 16 HG1 PRO 16 29.552 1.480 14.178 152 HD2 PRO 16 HD2 PRO 16 29.266 2.584 11.455 153 HD3 PRO 16 HD1 PRO 16 29.620 0.921 11.969 154 H PHE 17 HN PHE 17 26.217 3.343 11.503 155 HA PHE 17 HA PHE 17 23.781 4.294 12.599 156 HB2 PHE 17 HB2 PHE 17 24.133 4.650 9.711 157 HB3 PHE 17 HB1 PHE 17 23.936 5.857 10.979 158 HD1 PHE 17 HD2 PHE 17 26.160 5.428 12.779 159 HD2 PHE 17 HD1 PHE 17 26.064 5.142 8.493 160 HE1 PHE 17 HE2 PHE 17 28.588 5.916 12.692 161 HE2 PHE 17 HE1 PHE 17 28.492 5.628 8.407 162 HZ PHE 17 HZ PHE 17 29.755 6.015 10.506 Start of MODEL 55 1 H1 LYS 1 HT1 LYS 1 12.999 5.713 -11.059 2 H2 LYS 1 HT2 LYS 1 11.738 4.633 -10.702 3 H3 LYS 1 HT3 LYS 1 12.893 4.235 -11.882 4 HA LYS 1 HA LYS 1 12.981 3.853 -9.057 5 HB2 LYS 1 HB2 LYS 1 14.673 2.232 -9.682 6 HB3 LYS 1 HB1 LYS 1 13.373 2.152 -10.868 7 HG2 LYS 1 HG2 LYS 1 15.034 2.377 -12.401 8 HG3 LYS 1 HG1 LYS 1 14.970 4.082 -11.966 9 HD2 LYS 1 HD2 LYS 1 17.241 3.618 -11.703 10 HD3 LYS 1 HD1 LYS 1 16.648 3.374 -10.063 11 HE2 LYS 1 HE2 LYS 1 18.103 1.513 -10.745 12 HE3 LYS 1 HE1 LYS 1 16.450 0.948 -10.502 13 HZ1 LYS 1 HZ1 LYS 1 18.020 0.849 -12.839 14 HZ2 LYS 1 HZ2 LYS 1 16.639 1.793 -13.138 15 HZ3 LYS 1 HZ3 LYS 1 16.477 0.200 -12.569 16 H PHE 2 HN PHE 2 14.714 4.285 -7.677 17 HA PHE 2 HA PHE 2 17.116 5.559 -8.347 18 HB2 PHE 2 HB2 PHE 2 15.082 7.386 -8.638 19 HB3 PHE 2 HB1 PHE 2 15.567 7.649 -6.967 20 HD1 PHE 2 HD2 PHE 2 17.240 6.950 -10.262 21 HD2 PHE 2 HD1 PHE 2 17.225 9.248 -6.631 22 HE1 PHE 2 HE2 PHE 2 19.238 8.196 -11.041 23 HE2 PHE 2 HE1 PHE 2 19.223 10.490 -7.410 24 HZ PHE 2 HZ PHE 2 20.230 9.964 -9.614 25 H ARG 3 HN ARG 3 17.695 7.056 -6.168 26 HA ARG 3 HA ARG 3 18.393 5.325 -4.191 27 HB2 ARG 3 HB2 ARG 3 17.488 8.180 -3.757 28 HB3 ARG 3 HB1 ARG 3 18.525 7.244 -2.677 29 HG2 ARG 3 HG2 ARG 3 20.240 7.071 -4.400 30 HG3 ARG 3 HG1 ARG 3 19.192 7.879 -5.566 31 HD2 ARG 3 HD2 ARG 3 19.842 9.236 -2.968 32 HD3 ARG 3 HD1 ARG 3 21.015 9.269 -4.283 33 HE ARG 3 HE ARG 3 18.487 10.019 -5.297 34 HH11 ARG 3 HH21 ARG 3 20.985 11.117 -3.166 35 HH12 ARG 3 HH22 ARG 3 20.667 12.797 -3.437 36 HH21 ARG 3 HH11 ARG 3 18.066 12.221 -5.656 37 HH22 ARG 3 HH12 ARG 3 19.014 13.422 -4.845 38 H ARG 4 HN ARG 4 15.247 6.607 -4.829 39 HA ARG 4 HA ARG 4 13.846 6.480 -2.507 40 HB2 ARG 4 HB2 ARG 4 13.167 6.450 -5.198 41 HB3 ARG 4 HB1 ARG 4 12.475 4.950 -4.588 42 HG2 ARG 4 HG2 ARG 4 10.782 6.575 -4.238 43 HG3 ARG 4 HG1 ARG 4 11.524 6.352 -2.656 44 HD2 ARG 4 HD2 ARG 4 11.450 8.731 -4.358 45 HD3 ARG 4 HD1 ARG 4 11.778 8.598 -2.634 46 HE ARG 4 HE ARG 4 14.000 7.658 -4.147 47 HH11 ARG 4 HH21 ARG 4 12.306 10.519 -3.186 48 HH12 ARG 4 HH22 ARG 4 13.704 11.536 -3.256 49 HH21 ARG 4 HH11 ARG 4 15.839 8.986 -4.239 50 HH22 ARG 4 HH12 ARG 4 15.704 10.669 -3.854 51 H GLN 5 HN GLN 5 14.220 3.632 -4.619 52 HA GLN 5 HA GLN 5 13.486 1.854 -2.455 53 HB2 GLN 5 HB2 GLN 5 14.104 0.109 -4.279 54 HB3 GLN 5 HB1 GLN 5 12.680 1.116 -4.520 55 HG2 GLN 5 HG2 GLN 5 13.611 2.248 -6.260 56 HG3 GLN 5 HG1 GLN 5 15.207 2.280 -5.515 57 HE21 GLN 5 HE21 GLN 5 13.264 -0.657 -6.142 58 HE22 GLN 5 HE22 GLN 5 14.358 -1.331 -7.252 59 H ARG 6 HN ARG 6 16.064 0.975 -4.637 60 HA ARG 6 HA ARG 6 18.183 0.186 -4.233 61 HB2 ARG 6 HB2 ARG 6 17.945 2.722 -2.733 62 HB3 ARG 6 HB1 ARG 6 19.276 1.678 -2.238 63 HG2 ARG 6 HG2 ARG 6 19.994 3.212 -4.026 64 HG3 ARG 6 HG1 ARG 6 20.046 1.539 -4.579 65 HD2 ARG 6 HD2 ARG 6 17.444 2.792 -5.026 66 HD3 ARG 6 HD1 ARG 6 18.748 3.625 -5.863 67 HE ARG 6 HE ARG 6 17.821 0.904 -6.357 68 HH11 ARG 6 HH21 ARG 6 20.235 3.339 -6.824 69 HH12 ARG 6 HH22 ARG 6 20.880 2.617 -8.259 70 HH21 ARG 6 HH11 ARG 6 18.656 -0.043 -8.243 71 HH22 ARG 6 HH12 ARG 6 19.988 0.703 -9.063 72 HA PRO 7 HA PRO 7 16.783 -2.094 -0.442 73 HB2 PRO 7 HB2 PRO 7 16.321 -4.502 -1.581 74 HB3 PRO 7 HB1 PRO 7 15.122 -3.195 -1.618 75 HG2 PRO 7 HG2 PRO 7 16.971 -4.121 -3.750 76 HG3 PRO 7 HG1 PRO 7 15.291 -3.572 -3.867 77 HD2 PRO 7 HD2 PRO 7 17.500 -2.000 -4.453 78 HD3 PRO 7 HD1 PRO 7 15.896 -1.365 -4.032 79 H ARG 8 HN ARG 8 19.418 -1.922 -2.321 80 HA ARG 8 HA ARG 8 20.805 -4.349 -1.737 81 HB2 ARG 8 HB2 ARG 8 21.782 -1.615 -2.586 82 HB3 ARG 8 HB1 ARG 8 22.820 -3.035 -2.451 83 HG2 ARG 8 HG2 ARG 8 22.164 -3.744 -4.482 84 HG3 ARG 8 HG1 ARG 8 20.479 -3.737 -3.965 85 HD2 ARG 8 HD2 ARG 8 20.980 -2.246 -5.943 86 HD3 ARG 8 HD1 ARG 8 20.210 -1.434 -4.583 87 HE ARG 8 HE ARG 8 22.908 -1.108 -4.153 88 HH11 ARG 8 HH21 ARG 8 20.676 -0.447 -6.715 89 HH12 ARG 8 HH22 ARG 8 21.535 0.941 -7.290 90 HH21 ARG 8 HH11 ARG 8 24.039 0.714 -4.902 91 HH22 ARG 8 HH12 ARG 8 23.437 1.600 -6.263 92 H LEU 9 HN LEU 9 20.569 -1.186 -0.198 93 HA LEU 9 HA LEU 9 21.928 -2.308 2.169 94 HB2 LEU 9 HB2 LEU 9 23.019 -0.083 2.505 95 HB3 LEU 9 HB1 LEU 9 23.589 -0.933 1.069 96 HG LEU 9 HG LEU 9 21.260 0.671 0.440 97 HD11 LEU 9 HD11 LEU 9 22.048 2.068 2.319 98 HD12 LEU 9 HD12 LEU 9 22.295 2.886 0.777 99 HD13 LEU 9 HD13 LEU 9 23.658 2.126 1.600 100 HD21 LEU 9 HD21 LEU 9 23.024 -0.259 -1.110 101 HD22 LEU 9 HD22 LEU 9 24.143 0.939 -0.461 102 HD23 LEU 9 HD23 LEU 9 22.702 1.459 -1.335 103 H SER 10 HN SER 10 19.178 -1.058 0.932 104 HA SER 10 HA SER 10 18.466 0.594 3.243 105 HB2 SER 10 HB2 SER 10 17.848 1.276 0.906 106 HB3 SER 10 HB1 SER 10 16.779 -0.121 0.836 107 HG SER 10 HG SER 10 15.394 1.133 1.788 108 H HIS 11 HN HIS 11 18.923 -2.350 3.407 109 HA HIS 11 HA HIS 11 16.250 -3.142 4.409 110 HB2 HIS 11 HB2 HIS 11 16.683 -5.388 3.796 111 HB3 HIS 11 HB1 HIS 11 17.188 -4.429 2.405 112 HD2 HIS 11 HD2 HIS 11 20.206 -3.608 3.183 113 HE1 HIS 11 HE1 HIS 11 20.834 -7.686 4.079 114 HE2 HIS 11 HE2 HIS 11 21.985 -5.477 3.581 115 H LYS 12 HN LYS 12 19.740 -3.217 4.922 116 HA LYS 12 HA LYS 12 19.497 -3.053 7.742 117 HB2 LYS 12 HB2 LYS 12 19.313 -5.698 6.656 118 HB3 LYS 12 HB1 LYS 12 20.835 -5.547 7.536 119 HG2 LYS 12 HG2 LYS 12 19.652 -4.720 9.510 120 HG3 LYS 12 HG1 LYS 12 18.120 -4.760 8.635 121 HD2 LYS 12 HD2 LYS 12 18.569 -7.253 8.260 122 HD3 LYS 12 HD1 LYS 12 19.844 -7.098 9.469 123 HE2 LYS 12 HE2 LYS 12 16.880 -6.918 9.806 124 HE3 LYS 12 HE1 LYS 12 18.085 -7.665 10.856 125 HZ1 LYS 12 HZ1 LYS 12 17.255 -4.862 10.672 126 HZ2 LYS 12 HZ2 LYS 12 18.868 -5.193 11.091 127 HZ3 LYS 12 HZ3 LYS 12 17.598 -5.801 12.043 128 H GLY 13 HN GLY 13 21.055 -1.486 7.634 129 HA2 GLY 13 HA2 GLY 13 23.776 -2.296 7.651 130 HA3 GLY 13 HA1 GLY 13 23.399 -1.493 6.130 131 HA PRO 14 HA PRO 14 23.458 2.643 7.629 132 HB2 PRO 14 HB2 PRO 14 20.487 2.678 8.003 133 HB3 PRO 14 HB1 PRO 14 21.532 3.846 7.169 134 HG2 PRO 14 HG2 PRO 14 20.060 2.112 5.804 135 HG3 PRO 14 HG1 PRO 14 21.694 2.550 5.276 136 HD2 PRO 14 HD2 PRO 14 20.742 0.018 6.534 137 HD3 PRO 14 HD1 PRO 14 22.075 0.281 5.387 138 H MET 15 HN MET 15 20.826 1.018 9.414 139 HA MET 15 HA MET 15 20.361 0.822 11.637 140 HB2 MET 15 HB2 MET 15 23.360 1.139 11.883 141 HB3 MET 15 HB1 MET 15 22.295 0.584 13.170 142 HG2 MET 15 HG2 MET 15 21.615 -1.025 10.988 143 HG3 MET 15 HG1 MET 15 23.370 -0.891 10.895 144 HE1 MET 15 HE1 MET 15 20.427 -1.155 13.002 145 HE2 MET 15 HE2 MET 15 21.241 -0.988 14.556 146 HE3 MET 15 HE3 MET 15 20.646 -2.566 14.046 147 HA PRO 16 HA PRO 16 19.579 4.892 13.262 148 HB2 PRO 16 HB2 PRO 16 20.466 3.770 15.891 149 HB3 PRO 16 HB1 PRO 16 19.005 4.697 15.503 150 HG2 PRO 16 HG2 PRO 16 18.956 2.062 15.884 151 HG3 PRO 16 HG1 PRO 16 17.897 2.864 14.712 152 HD2 PRO 16 HD2 PRO 16 20.244 1.128 14.229 153 HD3 PRO 16 HD1 PRO 16 18.862 1.492 13.172 154 H PHE 17 HN PHE 17 22.455 3.190 14.416 155 HA PHE 17 HA PHE 17 23.940 5.446 15.233 156 HB2 PHE 17 HB2 PHE 17 25.487 3.174 14.205 157 HB3 PHE 17 HB1 PHE 17 25.493 3.906 15.808 158 HD1 PHE 17 HD2 PHE 17 22.819 3.656 16.806 159 HD2 PHE 17 HD1 PHE 17 25.030 0.892 14.370 160 HE1 PHE 17 HE2 PHE 17 21.427 1.790 17.658 161 HE2 PHE 17 HE1 PHE 17 23.636 -0.972 15.221 162 HZ PHE 17 HZ PHE 17 21.834 -0.524 16.865 Start of MODEL 56 1 H1 LYS 1 HT1 LYS 1 7.007 2.597 -2.208 2 H2 LYS 1 HT2 LYS 1 6.090 3.096 -0.866 3 H3 LYS 1 HT3 LYS 1 7.753 3.435 -0.935 4 HA LYS 1 HA LYS 1 5.885 4.469 -2.975 5 HB2 LYS 1 HB2 LYS 1 5.167 5.139 -0.645 6 HB3 LYS 1 HB1 LYS 1 6.743 5.903 -0.446 7 HG2 LYS 1 HG2 LYS 1 5.722 6.797 -2.937 8 HG3 LYS 1 HG1 LYS 1 4.405 6.933 -1.773 9 HD2 LYS 1 HD2 LYS 1 5.986 8.112 -0.217 10 HD3 LYS 1 HD1 LYS 1 7.189 8.100 -1.507 11 HE2 LYS 1 HE2 LYS 1 5.653 9.362 -2.963 12 HE3 LYS 1 HE1 LYS 1 4.439 9.367 -1.684 13 HZ1 LYS 1 HZ1 LYS 1 6.831 10.288 -0.590 14 HZ2 LYS 1 HZ2 LYS 1 5.396 11.160 -0.848 15 HZ3 LYS 1 HZ3 LYS 1 6.599 11.123 -2.048 16 H PHE 2 HN PHE 2 6.880 6.047 -4.264 17 HA PHE 2 HA PHE 2 8.600 7.226 -5.247 18 HB2 PHE 2 HB2 PHE 2 9.173 7.475 -2.596 19 HB3 PHE 2 HB1 PHE 2 10.613 6.637 -3.173 20 HD1 PHE 2 HD1 PHE 2 8.357 9.495 -4.069 21 HD2 PHE 2 HD2 PHE 2 12.335 7.875 -4.170 22 HE1 PHE 2 HE1 PHE 2 9.197 11.616 -5.042 23 HE2 PHE 2 HE2 PHE 2 13.174 9.995 -5.144 24 HZ PHE 2 HZ PHE 2 11.605 11.866 -5.580 25 H ARG 3 HN ARG 3 11.408 6.599 -5.062 26 HA ARG 3 HA ARG 3 11.501 4.407 -6.900 27 HB2 ARG 3 HB2 ARG 3 13.825 5.722 -5.479 28 HB3 ARG 3 HB1 ARG 3 13.867 4.823 -6.996 29 HG2 ARG 3 HG2 ARG 3 12.384 7.427 -6.528 30 HG3 ARG 3 HG1 ARG 3 13.893 7.250 -7.425 31 HD2 ARG 3 HD2 ARG 3 12.348 7.190 -9.158 32 HD3 ARG 3 HD1 ARG 3 12.515 5.472 -8.800 33 HE ARG 3 HE ARG 3 10.445 6.518 -7.200 34 HH11 ARG 3 HH21 ARG 3 11.229 5.890 -10.513 35 HH12 ARG 3 HH22 ARG 3 9.587 5.629 -10.994 36 HH21 ARG 3 HH11 ARG 3 8.290 6.176 -7.826 37 HH22 ARG 3 HH12 ARG 3 7.922 5.792 -9.475 38 H ARG 4 HN ARG 4 13.160 4.836 -3.764 39 HA ARG 4 HA ARG 4 13.931 3.276 -2.253 40 HB2 ARG 4 HB2 ARG 4 11.163 3.090 -2.472 41 HB3 ARG 4 HB1 ARG 4 11.707 1.418 -2.587 42 HG2 ARG 4 HG2 ARG 4 11.432 1.805 -0.262 43 HG3 ARG 4 HG1 ARG 4 13.169 1.918 -0.533 44 HD2 ARG 4 HD2 ARG 4 11.277 3.979 0.343 45 HD3 ARG 4 HD1 ARG 4 13.027 3.913 0.522 46 HE ARG 4 HE ARG 4 12.300 4.482 -2.180 47 HH11 ARG 4 HH21 ARG 4 12.507 5.833 0.999 48 HH12 ARG 4 HH22 ARG 4 12.763 7.452 0.443 49 HH21 ARG 4 HH11 ARG 4 12.639 6.602 -2.916 50 HH22 ARG 4 HH12 ARG 4 12.837 7.889 -1.773 51 H GLN 5 HN GLN 5 14.175 2.776 -5.320 52 HA GLN 5 HA GLN 5 14.384 -0.078 -5.566 53 HB2 GLN 5 HB2 GLN 5 15.432 0.412 -7.734 54 HB3 GLN 5 HB1 GLN 5 13.962 1.363 -7.519 55 HG2 GLN 5 HG2 GLN 5 15.513 3.200 -6.579 56 HG3 GLN 5 HG1 GLN 5 16.829 2.276 -7.300 57 HE21 GLN 5 HE21 GLN 5 13.507 2.802 -8.573 58 HE22 GLN 5 HE22 GLN 5 14.017 3.552 -10.008 59 H ARG 6 HN ARG 6 15.799 0.902 -3.300 60 HA ARG 6 HA ARG 6 18.507 -0.016 -4.004 61 HB2 ARG 6 HB2 ARG 6 19.401 1.702 -2.377 62 HB3 ARG 6 HB1 ARG 6 18.762 2.363 -3.882 63 HG2 ARG 6 HG2 ARG 6 16.797 2.054 -1.685 64 HG3 ARG 6 HG1 ARG 6 18.041 3.277 -1.429 65 HD2 ARG 6 HD2 ARG 6 16.254 3.075 -3.869 66 HD3 ARG 6 HD1 ARG 6 16.065 4.235 -2.559 67 HE ARG 6 HE ARG 6 18.674 4.288 -3.821 68 HH11 ARG 6 HH21 ARG 6 15.409 5.435 -3.825 69 HH12 ARG 6 HH22 ARG 6 15.778 6.897 -4.679 70 HH21 ARG 6 HH11 ARG 6 19.166 6.203 -4.939 71 HH22 ARG 6 HH12 ARG 6 17.905 7.332 -5.309 72 HA PRO 7 HA PRO 7 16.436 -1.784 -0.061 73 HB2 PRO 7 HB2 PRO 7 16.150 -4.359 -1.025 74 HB3 PRO 7 HB1 PRO 7 14.868 -3.134 -1.049 75 HG2 PRO 7 HG2 PRO 7 16.696 -4.003 -3.231 76 HG3 PRO 7 HG1 PRO 7 14.975 -3.584 -3.297 77 HD2 PRO 7 HD2 PRO 7 16.898 -1.858 -4.124 78 HD3 PRO 7 HD1 PRO 7 15.390 -1.301 -3.360 79 H ARG 8 HN ARG 8 18.938 -2.733 -2.300 80 HA ARG 8 HA ARG 8 20.247 -4.717 -0.808 81 HB2 ARG 8 HB2 ARG 8 21.439 -2.663 -2.686 82 HB3 ARG 8 HB1 ARG 8 22.236 -4.140 -2.143 83 HG2 ARG 8 HG2 ARG 8 21.291 -5.173 -3.911 84 HG3 ARG 8 HG1 ARG 8 19.747 -5.004 -3.078 85 HD2 ARG 8 HD2 ARG 8 19.663 -4.066 -5.373 86 HD3 ARG 8 HD1 ARG 8 19.371 -2.837 -4.145 87 HE ARG 8 HE ARG 8 22.126 -2.870 -4.716 88 HH11 ARG 8 HH21 ARG 8 19.088 -2.147 -6.210 89 HH12 ARG 8 HH22 ARG 8 19.740 -0.942 -7.269 90 HH21 ARG 8 HH11 ARG 8 22.986 -1.289 -6.099 91 HH22 ARG 8 HH12 ARG 8 21.946 -0.455 -7.207 92 H LEU 9 HN LEU 9 20.876 -1.206 -0.939 93 HA LEU 9 HA LEU 9 22.658 -1.414 1.364 94 HB2 LEU 9 HB2 LEU 9 22.719 1.160 0.981 95 HB3 LEU 9 HB1 LEU 9 23.510 0.106 -0.192 96 HG LEU 9 HG LEU 9 20.641 0.625 -0.702 97 HD11 LEU 9 HD11 LEU 9 21.085 2.856 -0.073 98 HD12 LEU 9 HD12 LEU 9 21.366 2.856 -1.814 99 HD13 LEU 9 HD13 LEU 9 22.732 2.798 -0.699 100 HD21 LEU 9 HD21 LEU 9 22.993 1.008 -2.554 101 HD22 LEU 9 HD22 LEU 9 21.346 0.524 -2.956 102 HD23 LEU 9 HD23 LEU 9 22.423 -0.609 -2.140 103 H SER 10 HN SER 10 19.404 -1.274 0.954 104 HA SER 10 HA SER 10 19.018 0.136 3.527 105 HB2 SER 10 HB2 SER 10 18.054 1.014 1.105 106 HB3 SER 10 HB1 SER 10 16.696 0.091 1.741 107 HG SER 10 HG SER 10 16.848 2.366 2.396 108 H HIS 11 HN HIS 11 19.455 -2.706 2.935 109 HA HIS 11 HA HIS 11 16.940 -4.067 3.166 110 HB2 HIS 11 HB2 HIS 11 18.275 -6.061 3.451 111 HB3 HIS 11 HB1 HIS 11 19.007 -5.075 2.187 112 HD2 HIS 11 HD2 HIS 11 20.647 -2.994 4.260 113 HE1 HIS 11 HE1 HIS 11 22.526 -6.540 5.570 114 HE2 HIS 11 HE2 HIS 11 22.685 -4.006 5.541 115 H LYS 12 HN LYS 12 18.548 -2.142 5.293 116 HA LYS 12 HA LYS 12 17.110 -3.269 7.560 117 HB2 LYS 12 HB2 LYS 12 19.547 -4.248 7.347 118 HB3 LYS 12 HB1 LYS 12 20.009 -2.684 8.020 119 HG2 LYS 12 HG2 LYS 12 18.397 -3.055 9.890 120 HG3 LYS 12 HG1 LYS 12 18.060 -4.661 9.242 121 HD2 LYS 12 HD2 LYS 12 20.899 -4.347 9.418 122 HD3 LYS 12 HD1 LYS 12 20.194 -3.879 10.966 123 HE2 LYS 12 HE2 LYS 12 20.676 -6.306 10.893 124 HE3 LYS 12 HE1 LYS 12 18.947 -5.998 11.055 125 HZ1 LYS 12 HZ1 LYS 12 20.075 -7.573 9.176 126 HZ2 LYS 12 HZ2 LYS 12 19.858 -6.117 8.328 127 HZ3 LYS 12 HZ3 LYS 12 18.531 -6.881 9.064 128 H GLY 13 HN GLY 13 16.670 -0.906 6.140 129 HA2 GLY 13 HA2 GLY 13 17.046 1.046 8.277 130 HA3 GLY 13 HA1 GLY 13 17.746 1.462 6.716 131 HA PRO 14 HA PRO 14 12.846 0.872 6.146 132 HB2 PRO 14 HB2 PRO 14 12.252 1.705 8.958 133 HB3 PRO 14 HB1 PRO 14 11.373 0.578 7.906 134 HG2 PRO 14 HG2 PRO 14 12.929 -0.312 9.860 135 HG3 PRO 14 HG1 PRO 14 12.843 -1.146 8.297 136 HD2 PRO 14 HD2 PRO 14 15.032 0.559 9.401 137 HD3 PRO 14 HD1 PRO 14 15.128 -0.828 8.292 138 H MET 15 HN MET 15 13.954 3.221 8.596 139 HA MET 15 HA MET 15 13.901 5.500 8.685 140 HB2 MET 15 HB2 MET 15 13.902 5.208 5.666 141 HB3 MET 15 HB1 MET 15 14.222 6.708 6.527 142 HG2 MET 15 HG2 MET 15 15.923 4.843 7.736 143 HG3 MET 15 HG1 MET 15 16.001 4.459 6.018 144 HE1 MET 15 HE1 MET 15 15.748 7.020 8.577 145 HE2 MET 15 HE2 MET 15 15.538 8.400 7.503 146 HE3 MET 15 HE3 MET 15 17.079 8.157 8.322 147 HA PRO 16 HA PRO 16 9.647 6.716 8.790 148 HB2 PRO 16 HB2 PRO 16 10.053 9.378 7.787 149 HB3 PRO 16 HB1 PRO 16 9.809 8.862 9.464 150 HG2 PRO 16 HG2 PRO 16 12.261 9.600 8.097 151 HG3 PRO 16 HG1 PRO 16 11.916 9.491 9.825 152 HD2 PRO 16 HD2 PRO 16 13.513 7.733 8.477 153 HD3 PRO 16 HD1 PRO 16 12.629 7.333 9.963 154 H PHE 17 HN PHE 17 11.546 6.721 5.994 155 HA PHE 17 HA PHE 17 9.288 7.291 4.217 156 HB2 PHE 17 HB2 PHE 17 11.972 6.679 3.121 157 HB3 PHE 17 HB1 PHE 17 10.816 7.926 2.647 158 HD1 PHE 17 HD2 PHE 17 10.281 9.582 4.816 159 HD2 PHE 17 HD1 PHE 17 13.963 7.530 3.985 160 HE1 PHE 17 HE2 PHE 17 11.517 11.258 6.157 161 HE2 PHE 17 HE1 PHE 17 15.198 9.203 5.330 162 HZ PHE 17 HZ PHE 17 13.977 11.069 6.416 Start of MODEL 57 1 H1 LYS 1 HT1 LYS 1 9.155 6.316 -7.820 2 H2 LYS 1 HT2 LYS 1 10.769 6.750 -8.119 3 H3 LYS 1 HT3 LYS 1 9.942 7.407 -6.789 4 HA LYS 1 HA LYS 1 11.417 4.994 -6.967 5 HB2 LYS 1 HB2 LYS 1 11.724 6.571 -5.167 6 HB3 LYS 1 HB1 LYS 1 10.013 6.513 -4.751 7 HG2 LYS 1 HG2 LYS 1 11.353 3.881 -4.778 8 HG3 LYS 1 HG1 LYS 1 11.954 4.991 -3.548 9 HD2 LYS 1 HD2 LYS 1 9.868 5.154 -2.486 10 HD3 LYS 1 HD1 LYS 1 8.986 4.613 -3.915 11 HE2 LYS 1 HE2 LYS 1 9.510 2.376 -3.563 12 HE3 LYS 1 HE1 LYS 1 10.961 2.755 -2.636 13 HZ1 LYS 1 HZ1 LYS 1 9.403 3.713 -0.924 14 HZ2 LYS 1 HZ2 LYS 1 9.380 2.023 -1.086 15 HZ3 LYS 1 HZ3 LYS 1 8.139 2.960 -1.768 16 H PHE 2 HN PHE 2 10.737 2.938 -6.987 17 HA PHE 2 HA PHE 2 8.208 2.135 -5.857 18 HB2 PHE 2 HB2 PHE 2 8.085 1.111 -8.510 19 HB3 PHE 2 HB1 PHE 2 6.939 2.174 -7.696 20 HD1 PHE 2 HD2 PHE 2 9.960 2.067 -9.839 21 HD2 PHE 2 HD1 PHE 2 6.923 4.549 -8.088 22 HE1 PHE 2 HE2 PHE 2 10.651 3.945 -11.304 23 HE2 PHE 2 HE1 PHE 2 7.613 6.427 -9.553 24 HZ PHE 2 HZ PHE 2 9.477 6.125 -11.160 25 H ARG 3 HN ARG 3 10.183 0.831 -8.521 26 HA ARG 3 HA ARG 3 10.736 -1.534 -6.827 27 HB2 ARG 3 HB2 ARG 3 10.862 -1.484 -9.837 28 HB3 ARG 3 HB1 ARG 3 10.740 -2.879 -8.766 29 HG2 ARG 3 HG2 ARG 3 8.511 -2.797 -9.101 30 HG3 ARG 3 HG1 ARG 3 8.506 -1.343 -8.103 31 HD2 ARG 3 HD2 ARG 3 9.080 -0.065 -10.264 32 HD3 ARG 3 HD1 ARG 3 8.634 -1.543 -11.115 33 HE ARG 3 HE ARG 3 6.588 -0.804 -9.283 34 HH11 ARG 3 HH21 ARG 3 8.044 0.066 -12.300 35 HH12 ARG 3 HH22 ARG 3 6.600 0.762 -12.953 36 HH21 ARG 3 HH11 ARG 3 4.690 0.106 -10.134 37 HH22 ARG 3 HH12 ARG 3 4.701 0.785 -11.728 38 H ARG 4 HN ARG 4 12.099 0.939 -8.872 39 HA ARG 4 HA ARG 4 14.742 -0.245 -8.853 40 HB2 ARG 4 HB2 ARG 4 15.268 2.133 -9.876 41 HB3 ARG 4 HB1 ARG 4 14.467 0.898 -10.837 42 HG2 ARG 4 HG2 ARG 4 13.358 3.120 -11.009 43 HG3 ARG 4 HG1 ARG 4 12.286 1.884 -10.360 44 HD2 ARG 4 HD2 ARG 4 12.234 4.091 -9.128 45 HD3 ARG 4 HD1 ARG 4 12.590 2.696 -8.119 46 HE ARG 4 HE ARG 4 14.721 3.545 -7.777 47 HH11 ARG 4 HH21 ARG 4 13.169 5.127 -10.432 48 HH12 ARG 4 HH22 ARG 4 14.387 6.346 -10.594 49 HH21 ARG 4 HH11 ARG 4 16.320 5.144 -7.979 50 HH22 ARG 4 HH12 ARG 4 16.170 6.356 -9.207 51 H GLN 5 HN GLN 5 13.464 0.422 -6.303 52 HA GLN 5 HA GLN 5 14.756 2.766 -5.252 53 HB2 GLN 5 HB2 GLN 5 13.949 1.910 -3.059 54 HB3 GLN 5 HB1 GLN 5 12.668 2.006 -4.268 55 HG2 GLN 5 HG2 GLN 5 13.821 -0.546 -4.588 56 HG3 GLN 5 HG1 GLN 5 13.653 -0.313 -2.848 57 HE21 GLN 5 HE21 GLN 5 12.030 -1.982 -4.884 58 HE22 GLN 5 HE22 GLN 5 10.423 -1.521 -4.587 59 H ARG 6 HN ARG 6 15.532 -0.628 -5.513 60 HA ARG 6 HA ARG 6 17.382 -1.846 -4.891 61 HB2 ARG 6 HB2 ARG 6 18.923 0.735 -4.879 62 HB3 ARG 6 HB1 ARG 6 19.445 -0.865 -5.405 63 HG2 ARG 6 HG2 ARG 6 17.431 0.926 -6.783 64 HG3 ARG 6 HG1 ARG 6 19.037 0.497 -7.368 65 HD2 ARG 6 HD2 ARG 6 18.270 -1.937 -7.280 66 HD3 ARG 6 HD1 ARG 6 16.639 -1.314 -7.051 67 HE ARG 6 HE ARG 6 17.496 0.020 -9.253 68 HH11 ARG 6 HH21 ARG 6 17.451 -3.304 -8.298 69 HH12 ARG 6 HH22 ARG 6 17.292 -3.910 -9.912 70 HH21 ARG 6 HH11 ARG 6 17.290 -0.766 -11.375 71 HH22 ARG 6 HH12 ARG 6 17.201 -2.473 -11.654 72 HA PRO 7 HA PRO 7 17.195 -0.448 -0.492 73 HB2 PRO 7 HB2 PRO 7 15.961 -2.604 0.556 74 HB3 PRO 7 HB1 PRO 7 15.060 -1.319 -0.272 75 HG2 PRO 7 HG2 PRO 7 15.846 -4.009 -1.256 76 HG3 PRO 7 HG1 PRO 7 14.351 -3.097 -1.524 77 HD2 PRO 7 HD2 PRO 7 16.455 -3.261 -3.336 78 HD3 PRO 7 HD1 PRO 7 15.213 -1.993 -3.334 79 H ARG 8 HN ARG 8 18.844 -2.695 -2.254 80 HA ARG 8 HA ARG 8 19.931 -4.588 -0.607 81 HB2 ARG 8 HB2 ARG 8 21.379 -2.859 -2.624 82 HB3 ARG 8 HB1 ARG 8 22.020 -4.353 -1.941 83 HG2 ARG 8 HG2 ARG 8 20.908 -5.529 -3.501 84 HG3 ARG 8 HG1 ARG 8 19.385 -4.917 -2.856 85 HD2 ARG 8 HD2 ARG 8 19.713 -4.418 -5.290 86 HD3 ARG 8 HD1 ARG 8 19.475 -2.980 -4.301 87 HE ARG 8 HE ARG 8 22.198 -3.291 -4.388 88 HH11 ARG 8 HH21 ARG 8 19.649 -3.084 -6.721 89 HH12 ARG 8 HH22 ARG 8 20.637 -2.350 -7.936 90 HH21 ARG 8 HH11 ARG 8 23.498 -2.327 -5.979 91 HH22 ARG 8 HH12 ARG 8 22.815 -1.920 -7.518 92 H LEU 9 HN LEU 9 20.379 -1.147 -0.482 93 HA LEU 9 HA LEU 9 22.567 -1.380 1.458 94 HB2 LEU 9 HB2 LEU 9 22.464 1.167 1.333 95 HB3 LEU 9 HB1 LEU 9 22.947 0.334 -0.144 96 HG LEU 9 HG LEU 9 20.048 0.628 0.062 97 HD11 LEU 9 HD11 LEU 9 21.780 3.118 -0.016 98 HD12 LEU 9 HD12 LEU 9 20.624 2.693 1.246 99 HD13 LEU 9 HD13 LEU 9 20.055 3.080 -0.377 100 HD21 LEU 9 HD21 LEU 9 21.277 -0.006 -1.986 101 HD22 LEU 9 HD22 LEU 9 22.111 1.548 -1.968 102 HD23 LEU 9 HD23 LEU 9 20.369 1.485 -2.234 103 H SER 10 HN SER 10 19.166 -0.616 1.250 104 HA SER 10 HA SER 10 19.118 0.148 4.092 105 HB2 SER 10 HB2 SER 10 17.553 0.879 1.747 106 HB3 SER 10 HB1 SER 10 16.536 0.392 3.100 107 HG SER 10 HG SER 10 16.978 2.268 3.917 108 H HIS 11 HN HIS 11 19.266 -2.615 2.675 109 HA HIS 11 HA HIS 11 16.967 -4.099 3.091 110 HB2 HIS 11 HB2 HIS 11 18.363 -6.023 3.107 111 HB3 HIS 11 HB1 HIS 11 19.187 -4.844 2.083 112 HD2 HIS 11 HD2 HIS 11 20.603 -3.077 4.533 113 HE1 HIS 11 HE1 HIS 11 22.366 -6.762 5.599 114 HE2 HIS 11 HE2 HIS 11 22.511 -4.242 5.883 115 H LYS 12 HN LYS 12 18.893 -2.502 5.399 116 HA LYS 12 HA LYS 12 17.272 -3.585 7.563 117 HB2 LYS 12 HB2 LYS 12 19.328 -5.066 7.314 118 HB3 LYS 12 HB1 LYS 12 20.280 -3.663 7.800 119 HG2 LYS 12 HG2 LYS 12 18.581 -3.543 9.798 120 HG3 LYS 12 HG1 LYS 12 18.280 -5.236 9.399 121 HD2 LYS 12 HD2 LYS 12 20.998 -4.029 9.997 122 HD3 LYS 12 HD1 LYS 12 20.056 -5.027 11.104 123 HE2 LYS 12 HE2 LYS 12 21.242 -5.855 8.445 124 HE3 LYS 12 HE1 LYS 12 21.654 -6.478 10.042 125 HZ1 LYS 12 HZ1 LYS 12 20.209 -8.071 9.323 126 HZ2 LYS 12 HZ2 LYS 12 19.281 -6.990 8.399 127 HZ3 LYS 12 HZ3 LYS 12 19.116 -7.025 10.089 128 H GLY 13 HN GLY 13 16.943 -1.118 6.692 129 HA2 GLY 13 HA2 GLY 13 18.182 0.529 8.795 130 HA3 GLY 13 HA1 GLY 13 18.239 1.093 7.127 131 HA PRO 14 HA PRO 14 13.476 0.718 8.509 132 HB2 PRO 14 HB2 PRO 14 14.121 1.258 11.382 133 HB3 PRO 14 HB1 PRO 14 12.803 0.295 10.684 134 HG2 PRO 14 HG2 PRO 14 14.930 -0.876 11.748 135 HG3 PRO 14 HG1 PRO 14 14.158 -1.521 10.289 136 HD2 PRO 14 HD2 PRO 14 16.741 -0.053 10.556 137 HD3 PRO 14 HD1 PRO 14 16.263 -1.294 9.376 138 H MET 15 HN MET 15 15.981 2.784 9.843 139 HA MET 15 HA MET 15 16.197 5.050 10.028 140 HB2 MET 15 HB2 MET 15 14.372 4.707 7.688 141 HB3 MET 15 HB1 MET 15 14.623 6.330 8.324 142 HG2 MET 15 HG2 MET 15 16.986 6.202 7.981 143 HG3 MET 15 HG1 MET 15 16.913 4.467 7.672 144 HE1 MET 15 HE1 MET 15 16.778 3.430 5.572 145 HE2 MET 15 HE2 MET 15 15.826 3.970 4.191 146 HE3 MET 15 HE3 MET 15 15.024 3.612 5.720 147 HA PRO 16 HA PRO 16 13.408 6.663 13.061 148 HB2 PRO 16 HB2 PRO 16 13.189 9.081 11.302 149 HB3 PRO 16 HB1 PRO 16 13.480 8.989 13.050 150 HG2 PRO 16 HG2 PRO 16 15.439 9.485 11.321 151 HG3 PRO 16 HG1 PRO 16 15.703 8.522 12.785 152 HD2 PRO 16 HD2 PRO 16 15.617 7.646 9.963 153 HD3 PRO 16 HD1 PRO 16 16.387 6.873 11.365 154 H PHE 17 HN PHE 17 12.540 7.180 9.671 155 HA PHE 17 HA PHE 17 9.752 7.511 10.094 156 HB2 PHE 17 HB2 PHE 17 10.510 6.420 7.497 157 HB3 PHE 17 HB1 PHE 17 9.736 7.954 7.888 158 HD1 PHE 17 HD2 PHE 17 11.563 9.437 9.481 159 HD2 PHE 17 HD1 PHE 17 12.450 6.750 6.248 160 HE1 PHE 17 HE2 PHE 17 13.704 10.621 9.084 161 HE2 PHE 17 HE1 PHE 17 14.593 7.933 5.855 162 HZ PHE 17 HZ PHE 17 15.221 9.868 7.272 Start of MODEL 58 1 H1 LYS 1 HT1 LYS 1 12.215 2.445 0.519 2 H2 LYS 1 HT2 LYS 1 12.121 4.095 0.910 3 H3 LYS 1 HT3 LYS 1 13.141 3.574 -0.344 4 HA LYS 1 HA LYS 1 11.131 2.749 -1.533 5 HB2 LYS 1 HB2 LYS 1 9.060 4.176 -0.685 6 HB3 LYS 1 HB1 LYS 1 9.404 2.591 -0.001 7 HG2 LYS 1 HG2 LYS 1 8.963 4.197 1.793 8 HG3 LYS 1 HG1 LYS 1 10.645 3.685 1.862 9 HD2 LYS 1 HD2 LYS 1 11.394 5.729 0.839 10 HD3 LYS 1 HD1 LYS 1 9.744 6.188 0.418 11 HE2 LYS 1 HE2 LYS 1 10.492 5.721 3.293 12 HE3 LYS 1 HE1 LYS 1 10.848 7.267 2.524 13 HZ1 LYS 1 HZ1 LYS 1 8.589 7.633 2.076 14 HZ2 LYS 1 HZ2 LYS 1 8.635 7.077 3.680 15 HZ3 LYS 1 HZ3 LYS 1 8.161 6.031 2.429 16 H PHE 2 HN PHE 2 9.546 4.644 -2.524 17 HA PHE 2 HA PHE 2 9.431 6.656 -3.647 18 HB2 PHE 2 HB2 PHE 2 10.690 7.390 -1.347 19 HB3 PHE 2 HB1 PHE 2 11.923 7.789 -2.540 20 HD1 PHE 2 HD1 PHE 2 8.235 8.132 -1.959 21 HD2 PHE 2 HD2 PHE 2 11.790 9.838 -3.665 22 HE1 PHE 2 HE1 PHE 2 6.959 10.164 -2.586 23 HE2 PHE 2 HE2 PHE 2 10.514 11.869 -4.292 24 HZ PHE 2 HZ PHE 2 8.099 12.033 -3.752 25 H ARG 3 HN ARG 3 11.744 8.215 -4.484 26 HA ARG 3 HA ARG 3 12.453 6.710 -6.801 27 HB2 ARG 3 HB2 ARG 3 13.642 9.283 -5.745 28 HB3 ARG 3 HB1 ARG 3 13.836 8.641 -7.377 29 HG2 ARG 3 HG2 ARG 3 11.499 8.890 -7.848 30 HG3 ARG 3 HG1 ARG 3 11.131 9.233 -6.157 31 HD2 ARG 3 HD2 ARG 3 12.975 10.967 -7.803 32 HD3 ARG 3 HD1 ARG 3 11.240 11.257 -7.705 33 HE ARG 3 HE ARG 3 12.243 11.035 -5.085 34 HH11 ARG 3 HH21 ARG 3 12.455 13.078 -7.872 35 HH12 ARG 3 HH22 ARG 3 12.767 14.517 -6.962 36 HH21 ARG 3 HH11 ARG 3 12.654 12.919 -3.887 37 HH22 ARG 3 HH12 ARG 3 12.880 14.428 -4.707 38 H ARG 4 HN ARG 4 14.061 7.411 -3.744 39 HA ARG 4 HA ARG 4 16.368 5.816 -4.627 40 HB2 ARG 4 HB2 ARG 4 16.757 7.232 -2.120 41 HB3 ARG 4 HB1 ARG 4 17.724 7.257 -3.587 42 HG2 ARG 4 HG2 ARG 4 16.925 9.488 -3.295 43 HG3 ARG 4 HG1 ARG 4 15.971 8.791 -4.600 44 HD2 ARG 4 HD2 ARG 4 15.050 9.912 -2.146 45 HD3 ARG 4 HD1 ARG 4 14.092 9.229 -3.451 46 HE ARG 4 HE ARG 4 14.832 7.015 -2.140 47 HH11 ARG 4 HH21 ARG 4 13.625 10.064 -1.036 48 HH12 ARG 4 HH22 ARG 4 12.879 9.408 0.382 49 HH21 ARG 4 HH11 ARG 4 13.863 6.151 -0.280 50 HH22 ARG 4 HH12 ARG 4 13.012 7.194 0.810 51 H GLN 5 HN GLN 5 15.741 3.759 -4.152 52 HA GLN 5 HA GLN 5 14.972 3.193 -1.355 53 HB2 GLN 5 HB2 GLN 5 14.519 1.165 -3.463 54 HB3 GLN 5 HB1 GLN 5 13.499 1.617 -2.097 55 HG2 GLN 5 HG2 GLN 5 13.179 3.856 -3.401 56 HG3 GLN 5 HG1 GLN 5 13.747 2.930 -4.790 57 HE21 GLN 5 HE21 GLN 5 10.949 4.005 -3.749 58 HE22 GLN 5 HE22 GLN 5 9.934 2.671 -4.015 59 H ARG 6 HN ARG 6 16.424 1.452 -4.108 60 HA ARG 6 HA ARG 6 18.081 -0.141 -4.155 61 HB2 ARG 6 HB2 ARG 6 19.137 2.252 -2.765 62 HB3 ARG 6 HB1 ARG 6 20.092 0.785 -2.579 63 HG2 ARG 6 HG2 ARG 6 20.886 1.988 -4.532 64 HG3 ARG 6 HG1 ARG 6 20.084 0.517 -5.072 65 HD2 ARG 6 HD2 ARG 6 19.298 2.288 -6.483 66 HD3 ARG 6 HD1 ARG 6 17.979 1.910 -5.382 67 HE ARG 6 HE ARG 6 19.221 3.898 -4.064 68 HH11 ARG 6 HH21 ARG 6 18.297 3.507 -7.376 69 HH12 ARG 6 HH22 ARG 6 18.063 5.200 -7.654 70 HH21 ARG 6 HH11 ARG 6 18.920 6.119 -4.423 71 HH22 ARG 6 HH12 ARG 6 18.414 6.679 -5.982 72 HA PRO 7 HA PRO 7 16.616 -2.024 -0.140 73 HB2 PRO 7 HB2 PRO 7 16.517 -4.388 -1.933 74 HB3 PRO 7 HB1 PRO 7 15.295 -3.778 -0.803 75 HG2 PRO 7 HG2 PRO 7 15.025 -3.525 -3.448 76 HG3 PRO 7 HG1 PRO 7 14.441 -2.290 -2.320 77 HD2 PRO 7 HD2 PRO 7 16.871 -2.248 -4.067 78 HD3 PRO 7 HD1 PRO 7 15.803 -0.910 -3.586 79 H ARG 8 HN ARG 8 19.192 -2.416 -2.316 80 HA ARG 8 HA ARG 8 20.526 -4.657 -1.219 81 HB2 ARG 8 HB2 ARG 8 21.621 -2.241 -2.675 82 HB3 ARG 8 HB1 ARG 8 22.534 -3.712 -2.337 83 HG2 ARG 8 HG2 ARG 8 21.679 -4.656 -4.190 84 HG3 ARG 8 HG1 ARG 8 20.061 -4.504 -3.507 85 HD2 ARG 8 HD2 ARG 8 20.316 -3.371 -5.728 86 HD3 ARG 8 HD1 ARG 8 19.807 -2.284 -4.439 87 HE ARG 8 HE ARG 8 22.567 -2.129 -4.483 88 HH11 ARG 8 HH21 ARG 8 19.952 -1.633 -6.696 89 HH12 ARG 8 HH22 ARG 8 20.776 -0.415 -7.609 90 HH21 ARG 8 HH11 ARG 8 23.653 -0.533 -5.677 91 HH22 ARG 8 HH12 ARG 8 22.870 0.209 -7.032 92 H LEU 9 HN LEU 9 20.344 -1.298 -0.274 93 HA LEU 9 HA LEU 9 21.988 -1.926 2.096 94 HB2 LEU 9 HB2 LEU 9 22.976 0.349 1.952 95 HB3 LEU 9 HB1 LEU 9 23.420 -0.667 0.580 96 HG LEU 9 HG LEU 9 20.956 0.650 -0.041 97 HD11 LEU 9 HD11 LEU 9 23.192 2.504 0.839 98 HD12 LEU 9 HD12 LEU 9 21.643 2.312 1.661 99 HD13 LEU 9 HD13 LEU 9 21.700 2.996 0.036 100 HD21 LEU 9 HD21 LEU 9 22.321 1.542 -1.904 101 HD22 LEU 9 HD22 LEU 9 22.629 -0.176 -1.655 102 HD23 LEU 9 HD23 LEU 9 23.787 1.020 -1.074 103 H SER 10 HN SER 10 19.044 -1.111 0.997 104 HA SER 10 HA SER 10 18.447 0.761 3.199 105 HB2 SER 10 HB2 SER 10 17.647 1.703 1.201 106 HB3 SER 10 HB1 SER 10 17.091 0.150 0.585 107 HG SER 10 HG SER 10 15.873 1.935 2.290 108 H HIS 11 HN HIS 11 18.651 -2.389 2.904 109 HA HIS 11 HA HIS 11 16.162 -2.935 4.414 110 HB2 HIS 11 HB2 HIS 11 15.928 -5.008 3.374 111 HB3 HIS 11 HB1 HIS 11 16.487 -3.987 2.048 112 HD2 HIS 11 HD2 HIS 11 19.694 -4.030 2.482 113 HE1 HIS 11 HE1 HIS 11 19.351 -8.233 2.678 114 HE2 HIS 11 HE2 HIS 11 20.968 -6.304 2.338 115 H LYS 12 HN LYS 12 19.219 -2.329 4.949 116 HA LYS 12 HA LYS 12 19.349 -4.040 7.288 117 HB2 LYS 12 HB2 LYS 12 20.431 -5.209 5.178 118 HB3 LYS 12 HB1 LYS 12 21.777 -4.130 5.547 119 HG2 LYS 12 HG2 LYS 12 22.323 -5.970 6.860 120 HG3 LYS 12 HG1 LYS 12 21.402 -5.002 8.011 121 HD2 LYS 12 HD2 LYS 12 20.294 -7.005 8.274 122 HD3 LYS 12 HD1 LYS 12 19.363 -6.357 6.923 123 HE2 LYS 12 HE2 LYS 12 20.953 -7.541 5.364 124 HE3 LYS 12 HE1 LYS 12 21.669 -8.316 6.777 125 HZ1 LYS 12 HZ1 LYS 12 20.099 -9.847 6.204 126 HZ2 LYS 12 HZ2 LYS 12 19.014 -8.690 5.593 127 HZ3 LYS 12 HZ3 LYS 12 19.186 -8.895 7.270 128 H GLY 13 HN GLY 13 19.313 -1.134 6.377 129 HA2 GLY 13 HA2 GLY 13 21.534 -0.264 8.112 130 HA3 GLY 13 HA1 GLY 13 21.307 0.502 6.542 131 HA PRO 14 HA PRO 14 17.282 1.349 9.333 132 HB2 PRO 14 HB2 PRO 14 18.845 1.273 11.885 133 HB3 PRO 14 HB1 PRO 14 17.151 0.837 11.586 134 HG2 PRO 14 HG2 PRO 14 19.008 -1.031 11.889 135 HG3 PRO 14 HG1 PRO 14 17.695 -1.219 10.713 136 HD2 PRO 14 HD2 PRO 14 20.575 -0.600 10.229 137 HD3 PRO 14 HD1 PRO 14 19.422 -1.488 9.207 138 H MET 15 HN MET 15 20.171 2.427 11.134 139 HA MET 15 HA MET 15 21.026 4.501 11.555 140 HB2 MET 15 HB2 MET 15 20.122 4.670 8.713 141 HB3 MET 15 HB1 MET 15 20.649 6.148 9.514 142 HG2 MET 15 HG2 MET 15 22.788 5.138 10.080 143 HG3 MET 15 HG1 MET 15 22.260 3.583 9.437 144 HE1 MET 15 HE1 MET 15 21.088 3.631 6.842 145 HE2 MET 15 HE2 MET 15 22.583 2.794 7.252 146 HE3 MET 15 HE3 MET 15 22.486 3.734 5.764 147 HA PRO 16 HA PRO 16 18.044 7.073 13.572 148 HB2 PRO 16 HB2 PRO 16 19.236 9.351 12.029 149 HB3 PRO 16 HB1 PRO 16 18.861 9.244 13.760 150 HG2 PRO 16 HG2 PRO 16 21.344 8.993 12.843 151 HG3 PRO 16 HG1 PRO 16 20.761 8.057 14.230 152 HD2 PRO 16 HD2 PRO 16 21.375 7.145 11.484 153 HD3 PRO 16 HD1 PRO 16 21.326 6.221 13.001 154 H PHE 17 HN PHE 17 18.611 7.726 10.141 155 HA PHE 17 HA PHE 17 16.062 8.913 9.654 156 HB2 PHE 17 HB2 PHE 17 17.339 7.735 7.327 157 HB3 PHE 17 HB1 PHE 17 16.993 9.427 7.675 158 HD1 PHE 17 HD1 PHE 17 18.503 10.238 9.883 159 HD2 PHE 17 HD2 PHE 17 19.597 7.327 6.919 160 HE1 PHE 17 HE1 PHE 17 20.899 10.631 10.381 161 HE2 PHE 17 HE2 PHE 17 21.992 7.719 7.419 162 HZ PHE 17 HZ PHE 17 22.645 9.371 9.150 Start of MODEL 59 1 H1 LYS 1 HT1 LYS 1 12.712 12.933 -10.720 2 H2 LYS 1 HT2 LYS 1 14.342 13.405 -10.809 3 H3 LYS 1 HT3 LYS 1 13.541 13.378 -9.310 4 HA LYS 1 HA LYS 1 14.976 11.318 -10.563 5 HB2 LYS 1 HB2 LYS 1 14.518 10.195 -8.390 6 HB3 LYS 1 HB1 LYS 1 15.062 11.859 -8.175 7 HG2 LYS 1 HG2 LYS 1 13.199 12.232 -6.965 8 HG3 LYS 1 HG1 LYS 1 12.268 12.022 -8.448 9 HD2 LYS 1 HD2 LYS 1 11.399 10.476 -6.801 10 HD3 LYS 1 HD1 LYS 1 12.272 9.543 -8.017 11 HE2 LYS 1 HE2 LYS 1 13.554 8.683 -6.381 12 HE3 LYS 1 HE1 LYS 1 14.183 10.301 -6.069 13 HZ1 LYS 1 HZ1 LYS 1 12.323 8.754 -4.550 14 HZ2 LYS 1 HZ2 LYS 1 11.713 10.299 -4.910 15 HZ3 LYS 1 HZ3 LYS 1 13.198 10.135 -4.100 16 H PHE 2 HN PHE 2 13.899 8.977 -9.784 17 HA PHE 2 HA PHE 2 11.282 8.786 -11.142 18 HB2 PHE 2 HB2 PHE 2 12.477 6.416 -11.791 19 HB3 PHE 2 HB1 PHE 2 12.404 7.820 -12.854 20 HD1 PHE 2 HD1 PHE 2 14.302 9.585 -12.602 21 HD2 PHE 2 HD2 PHE 2 14.559 5.560 -11.123 22 HE1 PHE 2 HE1 PHE 2 16.774 9.766 -12.539 23 HE2 PHE 2 HE2 PHE 2 17.032 5.742 -11.060 24 HZ PHE 2 HZ PHE 2 18.140 7.845 -11.768 25 H ARG 3 HN ARG 3 13.357 6.210 -9.933 26 HA ARG 3 HA ARG 3 11.325 5.623 -7.861 27 HB2 ARG 3 HB2 ARG 3 13.129 3.695 -9.340 28 HB3 ARG 3 HB1 ARG 3 11.931 3.261 -8.121 29 HG2 ARG 3 HG2 ARG 3 11.311 4.676 -10.735 30 HG3 ARG 3 HG1 ARG 3 11.078 2.951 -10.448 31 HD2 ARG 3 HD2 ARG 3 8.973 3.619 -9.866 32 HD3 ARG 3 HD1 ARG 3 9.736 3.959 -8.317 33 HE ARG 3 HE ARG 3 10.009 6.219 -9.990 34 HH11 ARG 3 HH21 ARG 3 7.626 4.380 -8.281 35 HH12 ARG 3 HH22 ARG 3 6.570 5.728 -8.027 36 HH21 ARG 3 HH11 ARG 3 8.630 7.991 -9.658 37 HH22 ARG 3 HH12 ARG 3 7.137 7.772 -8.806 38 H ARG 4 HN ARG 4 14.773 5.159 -8.651 39 HA ARG 4 HA ARG 4 16.573 4.779 -7.233 40 HB2 ARG 4 HB2 ARG 4 15.389 7.271 -5.990 41 HB3 ARG 4 HB1 ARG 4 17.076 6.763 -5.926 42 HG2 ARG 4 HG2 ARG 4 15.937 6.957 -8.655 43 HG3 ARG 4 HG1 ARG 4 16.085 8.486 -7.793 44 HD2 ARG 4 HD2 ARG 4 18.124 7.969 -9.079 45 HD3 ARG 4 HD1 ARG 4 18.446 8.034 -7.350 46 HE ARG 4 HE ARG 4 17.850 5.379 -8.328 47 HH11 ARG 4 HH21 ARG 4 20.271 7.800 -7.822 48 HH12 ARG 4 HH22 ARG 4 21.579 6.669 -7.752 49 HH21 ARG 4 HH11 ARG 4 19.561 3.892 -8.237 50 HH22 ARG 4 HH12 ARG 4 21.180 4.458 -7.988 51 H GLN 5 HN GLN 5 15.503 2.828 -6.312 52 HA GLN 5 HA GLN 5 14.531 3.203 -3.562 53 HB2 GLN 5 HB2 GLN 5 14.637 0.494 -4.738 54 HB3 GLN 5 HB1 GLN 5 13.343 1.281 -3.832 55 HG2 GLN 5 HG2 GLN 5 13.046 2.759 -5.935 56 HG3 GLN 5 HG1 GLN 5 14.010 1.537 -6.761 57 HE21 GLN 5 HE21 GLN 5 10.874 2.368 -6.368 58 HE22 GLN 5 HE22 GLN 5 10.146 0.835 -6.383 59 H ARG 6 HN ARG 6 16.667 0.939 -5.307 60 HA ARG 6 HA ARG 6 18.536 -0.201 -4.630 61 HB2 ARG 6 HB2 ARG 6 18.859 2.585 -3.712 62 HB3 ARG 6 HB1 ARG 6 19.915 1.414 -2.925 63 HG2 ARG 6 HG2 ARG 6 20.977 2.325 -4.956 64 HG3 ARG 6 HG1 ARG 6 20.666 0.598 -5.130 65 HD2 ARG 6 HD2 ARG 6 18.405 2.233 -5.992 66 HD3 ARG 6 HD1 ARG 6 19.869 2.574 -6.906 67 HE ARG 6 HE ARG 6 18.383 0.067 -6.871 68 HH11 ARG 6 HH21 ARG 6 21.282 1.774 -7.676 69 HH12 ARG 6 HH22 ARG 6 21.781 0.635 -8.881 70 HH21 ARG 6 HH11 ARG 6 19.026 -1.427 -8.455 71 HH22 ARG 6 HH12 ARG 6 20.505 -1.178 -9.321 72 HA PRO 7 HA PRO 7 16.717 -1.338 -0.538 73 HB2 PRO 7 HB2 PRO 7 15.909 -3.839 -1.155 74 HB3 PRO 7 HB1 PRO 7 14.948 -2.410 -1.584 75 HG2 PRO 7 HG2 PRO 7 16.711 -4.082 -3.291 76 HG3 PRO 7 HG1 PRO 7 15.158 -3.320 -3.671 77 HD2 PRO 7 HD2 PRO 7 17.642 -2.295 -4.384 78 HD3 PRO 7 HD1 PRO 7 16.145 -1.346 -4.287 79 H ARG 8 HN ARG 8 19.255 -2.399 -2.494 80 HA ARG 8 HA ARG 8 20.235 -4.664 -1.170 81 HB2 ARG 8 HB2 ARG 8 22.011 -2.520 -2.323 82 HB3 ARG 8 HB1 ARG 8 22.278 -4.262 -2.288 83 HG2 ARG 8 HG2 ARG 8 20.261 -2.737 -3.955 84 HG3 ARG 8 HG1 ARG 8 21.611 -3.714 -4.530 85 HD2 ARG 8 HD2 ARG 8 19.040 -4.642 -3.256 86 HD3 ARG 8 HD1 ARG 8 19.729 -5.114 -4.807 87 HE ARG 8 HE ARG 8 21.443 -5.817 -2.621 88 HH11 ARG 8 HH21 ARG 8 18.594 -6.701 -4.373 89 HH12 ARG 8 HH22 ARG 8 18.726 -8.387 -4.006 90 HH21 ARG 8 HH11 ARG 8 21.625 -8.026 -2.139 91 HH22 ARG 8 HH12 ARG 8 20.441 -9.138 -2.742 92 H LEU 9 HN LEU 9 20.758 -1.213 -0.538 93 HA LEU 9 HA LEU 9 22.205 -1.915 1.936 94 HB2 LEU 9 HB2 LEU 9 22.790 0.561 1.907 95 HB3 LEU 9 HB1 LEU 9 23.486 -0.409 0.609 96 HG LEU 9 HG LEU 9 20.849 0.596 -0.107 97 HD11 LEU 9 HD11 LEU 9 21.630 2.979 -0.366 98 HD12 LEU 9 HD12 LEU 9 23.009 2.579 0.658 99 HD13 LEU 9 HD13 LEU 9 21.372 2.488 1.308 100 HD21 LEU 9 HD21 LEU 9 22.511 -0.316 -1.687 101 HD22 LEU 9 HD22 LEU 9 23.626 0.986 -1.273 102 HD23 LEU 9 HD23 LEU 9 22.110 1.351 -2.098 103 H SER 10 HN SER 10 19.141 -1.276 0.952 104 HA SER 10 HA SER 10 18.441 0.308 3.338 105 HB2 SER 10 HB2 SER 10 17.593 0.503 0.698 106 HB3 SER 10 HB1 SER 10 16.255 -0.299 1.514 107 HG SER 10 HG SER 10 17.453 1.841 2.828 108 H HIS 11 HN HIS 11 19.147 -2.582 3.295 109 HA HIS 11 HA HIS 11 16.579 -3.758 4.155 110 HB2 HIS 11 HB2 HIS 11 17.537 -5.902 3.747 111 HB3 HIS 11 HB1 HIS 11 17.961 -4.901 2.358 112 HD2 HIS 11 HD2 HIS 11 20.677 -3.517 3.063 113 HE1 HIS 11 HE1 HIS 11 22.008 -7.155 4.744 114 HE2 HIS 11 HE2 HIS 11 22.747 -4.887 3.873 115 H LYS 12 HN LYS 12 18.512 -1.922 5.644 116 HA LYS 12 HA LYS 12 18.371 -3.341 8.158 117 HB2 LYS 12 HB2 LYS 12 20.597 -3.962 6.881 118 HB3 LYS 12 HB1 LYS 12 21.117 -2.381 7.463 119 HG2 LYS 12 HG2 LYS 12 21.750 -3.705 9.259 120 HG3 LYS 12 HG1 LYS 12 20.115 -3.262 9.755 121 HD2 LYS 12 HD2 LYS 12 19.476 -5.425 8.345 122 HD3 LYS 12 HD1 LYS 12 21.140 -5.875 8.721 123 HE2 LYS 12 HE2 LYS 12 19.641 -6.733 10.457 124 HE3 LYS 12 HE1 LYS 12 20.677 -5.475 11.131 125 HZ1 LYS 12 HZ1 LYS 12 18.959 -3.970 11.203 126 HZ2 LYS 12 HZ2 LYS 12 18.149 -5.415 11.579 127 HZ3 LYS 12 HZ3 LYS 12 18.050 -4.766 10.012 128 H GLY 13 HN GLY 13 18.329 -0.589 6.317 129 HA2 GLY 13 HA2 GLY 13 19.313 1.333 8.206 130 HA3 GLY 13 HA1 GLY 13 18.354 1.678 6.770 131 HA PRO 14 HA PRO 14 14.477 2.027 8.837 132 HB2 PRO 14 HB2 PRO 14 13.641 -0.785 8.302 133 HB3 PRO 14 HB1 PRO 14 12.809 0.734 7.915 134 HG2 PRO 14 HG2 PRO 14 14.023 -0.671 6.025 135 HG3 PRO 14 HG1 PRO 14 14.071 1.101 6.030 136 HD2 PRO 14 HD2 PRO 14 16.224 -0.840 6.792 137 HD3 PRO 14 HD1 PRO 14 16.361 0.733 5.974 138 H MET 15 HN MET 15 12.880 -0.038 10.141 139 HA MET 15 HA MET 15 12.617 -1.002 12.194 140 HB2 MET 15 HB2 MET 15 15.583 -1.545 12.149 141 HB3 MET 15 HB1 MET 15 14.327 -2.466 12.970 142 HG2 MET 15 HG2 MET 15 14.711 -2.204 9.973 143 HG3 MET 15 HG1 MET 15 14.972 -3.653 10.944 144 HE1 MET 15 HE1 MET 15 13.395 -4.558 12.467 145 HE2 MET 15 HE2 MET 15 11.693 -4.844 12.110 146 HE3 MET 15 HE3 MET 15 12.169 -3.393 12.988 147 HA PRO 16 HA PRO 16 13.397 2.241 15.173 148 HB2 PRO 16 HB2 PRO 16 13.948 -0.007 17.073 149 HB3 PRO 16 HB1 PRO 16 12.897 1.407 17.282 150 HG2 PRO 16 HG2 PRO 16 11.933 -1.023 16.761 151 HG3 PRO 16 HG1 PRO 16 11.169 0.450 16.140 152 HD2 PRO 16 HD2 PRO 16 12.712 -1.614 14.685 153 HD3 PRO 16 HD1 PRO 16 11.500 -0.463 14.079 154 H PHE 17 HN PHE 17 15.507 -0.554 14.956 155 HA PHE 17 HA PHE 17 17.764 0.516 16.283 156 HB2 PHE 17 HB2 PHE 17 18.231 -1.425 14.106 157 HB3 PHE 17 HB1 PHE 17 18.723 -1.487 15.798 158 HD1 PHE 17 HD2 PHE 17 16.204 -1.218 17.255 159 HD2 PHE 17 HD1 PHE 17 17.059 -3.404 13.657 160 HE1 PHE 17 HE2 PHE 17 14.323 -2.755 17.743 161 HE2 PHE 17 HE1 PHE 17 15.176 -4.940 14.145 162 HZ PHE 17 HZ PHE 17 13.807 -4.617 16.188 Start of MODEL 60 1 H1 LYS 1 HT1 LYS 1 12.015 5.476 -10.758 2 H2 LYS 1 HT2 LYS 1 13.674 5.826 -10.670 3 H3 LYS 1 HT3 LYS 1 12.816 6.123 -12.105 4 HA LYS 1 HA LYS 1 13.368 8.066 -10.508 5 HB2 LYS 1 HB2 LYS 1 10.925 8.948 -11.078 6 HB3 LYS 1 HB1 LYS 1 12.119 8.705 -12.347 7 HG2 LYS 1 HG2 LYS 1 9.976 7.718 -13.007 8 HG3 LYS 1 HG1 LYS 1 11.171 6.444 -12.783 9 HD2 LYS 1 HD2 LYS 1 10.265 5.863 -10.634 10 HD3 LYS 1 HD1 LYS 1 9.246 7.302 -10.612 11 HE2 LYS 1 HE2 LYS 1 7.736 6.426 -12.133 12 HE3 LYS 1 HE1 LYS 1 8.940 5.379 -12.884 13 HZ1 LYS 1 HZ1 LYS 1 8.128 3.756 -11.635 14 HZ2 LYS 1 HZ2 LYS 1 7.164 4.825 -10.733 15 HZ3 LYS 1 HZ3 LYS 1 8.776 4.540 -10.277 16 H PHE 2 HN PHE 2 11.357 9.384 -9.272 17 HA PHE 2 HA PHE 2 10.278 9.622 -7.263 18 HB2 PHE 2 HB2 PHE 2 9.393 7.092 -8.297 19 HB3 PHE 2 HB1 PHE 2 9.570 6.971 -6.551 20 HD1 PHE 2 HD1 PHE 2 8.782 9.289 -5.309 21 HD2 PHE 2 HD2 PHE 2 7.283 7.758 -9.032 22 HE1 PHE 2 HE1 PHE 2 6.690 10.578 -4.995 23 HE2 PHE 2 HE2 PHE 2 5.190 9.048 -8.718 24 HZ PHE 2 HZ PHE 2 4.892 10.458 -6.700 25 H ARG 3 HN ARG 3 10.163 8.191 -4.973 26 HA ARG 3 HA ARG 3 12.582 8.618 -3.727 27 HB2 ARG 3 HB2 ARG 3 10.454 6.584 -3.027 28 HB3 ARG 3 HB1 ARG 3 11.754 7.092 -1.948 29 HG2 ARG 3 HG2 ARG 3 10.957 9.385 -1.977 30 HG3 ARG 3 HG1 ARG 3 9.741 8.986 -3.192 31 HD2 ARG 3 HD2 ARG 3 9.796 7.502 -0.580 32 HD3 ARG 3 HD1 ARG 3 9.038 9.090 -0.674 33 HE ARG 3 HE ARG 3 8.059 7.504 -2.789 34 HH11 ARG 3 HH21 ARG 3 8.008 7.717 0.665 35 HH12 ARG 3 HH22 ARG 3 6.446 6.986 0.823 36 HH21 ARG 3 HH11 ARG 3 6.010 6.548 -2.587 37 HH22 ARG 3 HH12 ARG 3 5.314 6.325 -1.017 38 H ARG 4 HN ARG 4 11.515 5.804 -5.530 39 HA ARG 4 HA ARG 4 12.534 3.798 -5.997 40 HB2 ARG 4 HB2 ARG 4 13.884 5.796 -7.142 41 HB3 ARG 4 HB1 ARG 4 15.166 5.173 -6.109 42 HG2 ARG 4 HG2 ARG 4 15.484 3.847 -7.988 43 HG3 ARG 4 HG1 ARG 4 14.371 2.832 -7.072 44 HD2 ARG 4 HD2 ARG 4 13.450 4.837 -9.149 45 HD3 ARG 4 HD1 ARG 4 13.772 3.154 -9.521 46 HE ARG 4 HE ARG 4 11.580 4.189 -7.872 47 HH11 ARG 4 HH21 ARG 4 13.324 1.490 -9.166 48 HH12 ARG 4 HH22 ARG 4 12.037 0.367 -8.907 49 HH21 ARG 4 HH11 ARG 4 9.888 2.719 -7.545 50 HH22 ARG 4 HH12 ARG 4 10.095 1.056 -7.988 51 H GLN 5 HN GLN 5 12.449 2.503 -4.279 52 HA GLN 5 HA GLN 5 14.329 2.811 -2.073 53 HB2 GLN 5 HB2 GLN 5 13.120 0.871 -1.109 54 HB3 GLN 5 HB1 GLN 5 12.031 2.188 -1.542 55 HG2 GLN 5 HG2 GLN 5 10.865 0.538 -2.596 56 HG3 GLN 5 HG1 GLN 5 12.053 0.779 -3.874 57 HE21 GLN 5 HE21 GLN 5 13.032 -1.127 -4.534 58 HE22 GLN 5 HE22 GLN 5 13.264 -2.495 -3.555 59 H ARG 6 HN ARG 6 16.222 1.804 -1.950 60 HA ARG 6 HA ARG 6 16.700 -0.541 -3.692 61 HB2 ARG 6 HB2 ARG 6 18.165 1.969 -3.418 62 HB3 ARG 6 HB1 ARG 6 19.195 0.559 -3.187 63 HG2 ARG 6 HG2 ARG 6 19.113 1.184 -5.566 64 HG3 ARG 6 HG1 ARG 6 18.370 -0.395 -5.312 65 HD2 ARG 6 HD2 ARG 6 16.472 1.814 -5.032 66 HD3 ARG 6 HD1 ARG 6 17.197 1.732 -6.633 67 HE ARG 6 HE ARG 6 15.445 -0.253 -5.416 68 HH11 ARG 6 HH21 ARG 6 17.711 0.561 -7.900 69 HH12 ARG 6 HH22 ARG 6 17.175 -0.677 -8.984 70 HH21 ARG 6 HH11 ARG 6 14.732 -1.875 -6.836 71 HH22 ARG 6 HH12 ARG 6 15.489 -2.057 -8.383 72 HA PRO 7 HA PRO 7 17.052 -1.886 0.752 73 HB2 PRO 7 HB2 PRO 7 16.715 -4.480 -0.671 74 HB3 PRO 7 HB1 PRO 7 15.917 -3.886 0.797 75 HG2 PRO 7 HG2 PRO 7 14.641 -3.991 -1.539 76 HG3 PRO 7 HG1 PRO 7 14.354 -2.685 -0.377 77 HD2 PRO 7 HD2 PRO 7 15.887 -2.620 -2.941 78 HD3 PRO 7 HD1 PRO 7 14.941 -1.336 -2.157 79 H ARG 8 HN ARG 8 18.625 -2.961 -2.202 80 HA ARG 8 HA ARG 8 20.571 -4.683 -1.423 81 HB2 ARG 8 HB2 ARG 8 20.874 -2.266 -3.215 82 HB3 ARG 8 HB1 ARG 8 22.055 -3.572 -3.106 83 HG2 ARG 8 HG2 ARG 8 20.848 -4.819 -4.537 84 HG3 ARG 8 HG1 ARG 8 19.448 -4.721 -3.470 85 HD2 ARG 8 HD2 ARG 8 19.049 -3.811 -5.785 86 HD3 ARG 8 HD1 ARG 8 18.718 -2.666 -4.488 87 HE ARG 8 HE ARG 8 21.312 -2.145 -5.130 88 HH11 ARG 8 HH21 ARG 8 18.368 -2.436 -6.927 89 HH12 ARG 8 HH22 ARG 8 18.852 -1.324 -8.162 90 HH21 ARG 8 HH11 ARG 8 21.954 -0.688 -6.749 91 HH22 ARG 8 HH12 ARG 8 20.880 -0.332 -8.061 92 H LEU 9 HN LEU 9 20.202 -1.399 -0.445 93 HA LEU 9 HA LEU 9 22.586 -1.666 1.272 94 HB2 LEU 9 HB2 LEU 9 23.227 0.647 0.828 95 HB3 LEU 9 HB1 LEU 9 23.198 -0.270 -0.679 96 HG LEU 9 HG LEU 9 20.584 0.705 -0.377 97 HD11 LEU 9 HD11 LEU 9 22.613 2.898 0.147 98 HD12 LEU 9 HD12 LEU 9 21.510 2.250 1.360 99 HD13 LEU 9 HD13 LEU 9 20.872 3.103 -0.046 100 HD21 LEU 9 HD21 LEU 9 21.253 2.143 -2.323 101 HD22 LEU 9 HD22 LEU 9 21.754 0.462 -2.500 102 HD23 LEU 9 HD23 LEU 9 22.931 1.688 -2.030 103 H SER 10 HN SER 10 19.355 -1.309 1.139 104 HA SER 10 HA SER 10 19.292 0.021 3.760 105 HB2 SER 10 HB2 SER 10 17.426 0.695 1.478 106 HB3 SER 10 HB1 SER 10 17.334 1.340 3.113 107 HG SER 10 HG SER 10 19.733 1.835 2.518 108 H HIS 11 HN HIS 11 19.114 -2.758 2.941 109 HA HIS 11 HA HIS 11 16.352 -3.563 3.083 110 HB2 HIS 11 HB2 HIS 11 17.218 -5.817 3.111 111 HB3 HIS 11 HB1 HIS 11 18.139 -4.884 1.932 112 HD2 HIS 11 HD2 HIS 11 20.164 -3.442 4.245 113 HE1 HIS 11 HE1 HIS 11 21.313 -7.437 4.976 114 HE2 HIS 11 HE2 HIS 11 21.964 -5.005 5.307 115 H LYS 12 HN LYS 12 18.456 -2.347 5.345 116 HA LYS 12 HA LYS 12 16.839 -3.444 7.533 117 HB2 LYS 12 HB2 LYS 12 19.155 -4.673 7.093 118 HB3 LYS 12 HB1 LYS 12 19.784 -3.290 7.989 119 HG2 LYS 12 HG2 LYS 12 19.313 -4.741 9.738 120 HG3 LYS 12 HG1 LYS 12 17.790 -3.859 9.635 121 HD2 LYS 12 HD2 LYS 12 16.972 -6.017 9.587 122 HD3 LYS 12 HD1 LYS 12 17.227 -5.770 7.859 123 HE2 LYS 12 HE2 LYS 12 19.613 -6.690 8.294 124 HE3 LYS 12 HE1 LYS 12 18.948 -7.290 9.813 125 HZ1 LYS 12 HZ1 LYS 12 18.510 -8.217 7.122 126 HZ2 LYS 12 HZ2 LYS 12 17.079 -8.034 8.021 127 HZ3 LYS 12 HZ3 LYS 12 18.326 -9.036 8.594 128 H GLY 13 HN GLY 13 16.583 -0.921 6.475 129 HA2 GLY 13 HA2 GLY 13 16.953 0.726 8.750 130 HA3 GLY 13 HA1 GLY 13 18.179 1.108 7.544 131 HA PRO 14 HA PRO 14 13.674 1.814 5.570 132 HB2 PRO 14 HB2 PRO 14 12.455 2.576 8.192 133 HB3 PRO 14 HB1 PRO 14 11.715 1.768 6.796 134 HG2 PRO 14 HG2 PRO 14 12.372 0.401 8.970 135 HG3 PRO 14 HG1 PRO 14 12.587 -0.285 7.350 136 HD2 PRO 14 HD2 PRO 14 14.655 0.769 9.234 137 HD3 PRO 14 HD1 PRO 14 14.776 -0.543 8.039 138 H MET 15 HN MET 15 12.242 4.040 5.916 139 HA MET 15 HA MET 15 14.115 6.177 6.698 140 HB2 MET 15 HB2 MET 15 12.528 6.968 4.417 141 HB3 MET 15 HB1 MET 15 14.281 6.976 4.606 142 HG2 MET 15 HG2 MET 15 13.746 5.513 2.761 143 HG3 MET 15 HG1 MET 15 14.269 4.504 4.108 144 HE1 MET 15 HE1 MET 15 12.597 3.830 1.455 145 HE2 MET 15 HE2 MET 15 11.418 2.652 2.029 146 HE3 MET 15 HE3 MET 15 13.093 2.545 2.564 147 HA PRO 16 HA PRO 16 10.864 8.416 8.655 148 HB2 PRO 16 HB2 PRO 16 10.809 10.426 6.442 149 HB3 PRO 16 HB1 PRO 16 10.950 10.681 8.193 150 HG2 PRO 16 HG2 PRO 16 13.047 10.914 6.574 151 HG3 PRO 16 HG1 PRO 16 13.200 10.245 8.208 152 HD2 PRO 16 HD2 PRO 16 13.299 8.845 5.585 153 HD3 PRO 16 HD1 PRO 16 14.080 8.423 7.124 154 H PHE 17 HN PHE 17 10.479 8.109 5.153 155 HA PHE 17 HA PHE 17 7.647 8.408 5.133 156 HB2 PHE 17 HB2 PHE 17 8.725 6.847 2.935 157 HB3 PHE 17 HB1 PHE 17 7.945 8.426 2.908 158 HD1 PHE 17 HD1 PHE 17 9.533 10.272 4.261 159 HD2 PHE 17 HD2 PHE 17 10.872 6.854 2.029 160 HE1 PHE 17 HE1 PHE 17 11.736 11.357 3.918 161 HE2 PHE 17 HE2 PHE 17 13.073 7.940 1.686 162 HZ PHE 17 HZ PHE 17 13.506 10.191 2.631 Start of MODEL 61 1 H1 LYS 1 HT1 LYS 1 7.433 5.130 -10.475 2 H2 LYS 1 HT2 LYS 1 7.698 3.760 -11.444 3 H3 LYS 1 HT3 LYS 1 7.910 5.316 -12.092 4 HA LYS 1 HA LYS 1 9.723 3.700 -10.553 5 HB2 LYS 1 HB2 LYS 1 10.182 4.534 -12.829 6 HB3 LYS 1 HB1 LYS 1 10.036 6.195 -12.252 7 HG2 LYS 1 HG2 LYS 1 11.898 4.575 -10.662 8 HG3 LYS 1 HG1 LYS 1 12.388 4.752 -12.346 9 HD2 LYS 1 HD2 LYS 1 12.157 7.197 -12.169 10 HD3 LYS 1 HD1 LYS 1 11.647 7.033 -10.489 11 HE2 LYS 1 HE2 LYS 1 13.826 7.168 -9.922 12 HE3 LYS 1 HE1 LYS 1 14.024 5.567 -10.638 13 HZ1 LYS 1 HZ1 LYS 1 15.076 7.999 -11.528 14 HZ2 LYS 1 HZ2 LYS 1 13.971 7.458 -12.700 15 HZ3 LYS 1 HZ3 LYS 1 15.259 6.462 -12.219 16 H PHE 2 HN PHE 2 11.126 4.479 -8.935 17 HA PHE 2 HA PHE 2 10.524 7.089 -7.752 18 HB2 PHE 2 HB2 PHE 2 10.432 5.992 -5.468 19 HB3 PHE 2 HB1 PHE 2 9.037 5.702 -6.504 20 HD1 PHE 2 HD2 PHE 2 9.128 3.549 -8.001 21 HD2 PHE 2 HD1 PHE 2 11.562 4.177 -4.519 22 HE1 PHE 2 HE2 PHE 2 9.512 1.107 -7.829 23 HE2 PHE 2 HE1 PHE 2 11.946 1.735 -4.347 24 HZ PHE 2 HZ PHE 2 10.921 0.198 -6.001 25 H ARG 3 HN ARG 3 12.035 6.813 -5.433 26 HA ARG 3 HA ARG 3 14.748 6.427 -6.551 27 HB2 ARG 3 HB2 ARG 3 13.803 8.261 -4.344 28 HB3 ARG 3 HB1 ARG 3 15.474 8.091 -4.884 29 HG2 ARG 3 HG2 ARG 3 15.034 9.064 -6.973 30 HG3 ARG 3 HG1 ARG 3 13.304 8.740 -6.864 31 HD2 ARG 3 HD2 ARG 3 14.507 10.503 -4.785 32 HD3 ARG 3 HD1 ARG 3 14.312 11.172 -6.402 33 HE ARG 3 HE ARG 3 11.904 9.904 -5.607 34 HH11 ARG 3 HH21 ARG 3 13.892 12.660 -4.948 35 HH12 ARG 3 HH22 ARG 3 12.574 13.660 -4.437 36 HH21 ARG 3 HH11 ARG 3 10.172 11.211 -4.939 37 HH22 ARG 3 HH12 ARG 3 10.469 12.840 -4.432 38 H ARG 4 HN ARG 4 12.623 5.761 -3.851 39 HA ARG 4 HA ARG 4 14.553 4.687 -2.082 40 HB2 ARG 4 HB2 ARG 4 11.846 5.273 -2.000 41 HB3 ARG 4 HB1 ARG 4 11.875 3.517 -1.887 42 HG2 ARG 4 HG2 ARG 4 12.061 4.153 0.349 43 HG3 ARG 4 HG1 ARG 4 13.749 3.926 -0.093 44 HD2 ARG 4 HD2 ARG 4 12.225 6.468 0.356 45 HD3 ARG 4 HD1 ARG 4 13.827 6.016 0.928 46 HE ARG 4 HE ARG 4 13.727 6.279 -1.934 47 HH11 ARG 4 HH21 ARG 4 13.937 7.980 1.074 48 HH12 ARG 4 HH22 ARG 4 14.774 9.339 0.402 49 HH21 ARG 4 HH11 ARG 4 14.826 8.055 -2.819 50 HH22 ARG 4 HH12 ARG 4 15.276 9.383 -1.801 51 H GLN 5 HN GLN 5 14.839 3.650 -4.799 52 HA GLN 5 HA GLN 5 14.122 0.821 -4.492 53 HB2 GLN 5 HB2 GLN 5 14.903 0.667 -6.873 54 HB3 GLN 5 HB1 GLN 5 13.541 1.761 -6.631 55 HG2 GLN 5 HG2 GLN 5 14.996 3.690 -6.675 56 HG3 GLN 5 HG1 GLN 5 16.431 2.666 -6.697 57 HE21 GLN 5 HE21 GLN 5 13.365 2.824 -8.616 58 HE22 GLN 5 HE22 GLN 5 14.144 2.719 -10.121 59 H ARG 6 HN ARG 6 15.991 1.499 -2.674 60 HA ARG 6 HA ARG 6 18.509 0.408 -3.792 61 HB2 ARG 6 HB2 ARG 6 18.298 2.243 -1.401 62 HB3 ARG 6 HB1 ARG 6 19.759 1.740 -2.246 63 HG2 ARG 6 HG2 ARG 6 17.535 3.375 -3.503 64 HG3 ARG 6 HG1 ARG 6 19.022 4.054 -2.849 65 HD2 ARG 6 HD2 ARG 6 20.243 2.409 -4.424 66 HD3 ARG 6 HD1 ARG 6 18.688 2.240 -5.232 67 HE ARG 6 HE ARG 6 18.963 4.905 -5.169 68 HH11 ARG 6 HH21 ARG 6 21.144 2.352 -6.002 69 HH12 ARG 6 HH22 ARG 6 22.038 3.302 -7.141 70 HH21 ARG 6 HH11 ARG 6 20.134 6.159 -6.659 71 HH22 ARG 6 HH12 ARG 6 21.466 5.455 -7.514 72 HA PRO 7 HA PRO 7 16.631 -2.201 -0.270 73 HB2 PRO 7 HB2 PRO 7 16.457 -4.514 -1.785 74 HB3 PRO 7 HB1 PRO 7 15.115 -3.387 -1.514 75 HG2 PRO 7 HG2 PRO 7 16.917 -3.655 -3.863 76 HG3 PRO 7 HG1 PRO 7 15.184 -3.293 -3.801 77 HD2 PRO 7 HD2 PRO 7 17.040 -1.360 -4.246 78 HD3 PRO 7 HD1 PRO 7 15.527 -1.041 -3.365 79 H ARG 8 HN ARG 8 19.218 -2.221 -2.491 80 HA ARG 8 HA ARG 8 20.667 -4.503 -1.689 81 HB2 ARG 8 HB2 ARG 8 21.702 -1.844 -2.704 82 HB3 ARG 8 HB1 ARG 8 22.622 -3.349 -2.643 83 HG2 ARG 8 HG2 ARG 8 21.811 -3.840 -4.686 84 HG3 ARG 8 HG1 ARG 8 20.219 -4.008 -3.945 85 HD2 ARG 8 HD2 ARG 8 20.215 -2.390 -5.835 86 HD3 ARG 8 HD1 ARG 8 19.756 -1.641 -4.308 87 HE ARG 8 HE ARG 8 22.521 -1.327 -4.582 88 HH11 ARG 8 HH21 ARG 8 19.595 -0.396 -6.181 89 HH12 ARG 8 HH22 ARG 8 20.240 1.090 -6.790 90 HH21 ARG 8 HH11 ARG 8 23.372 0.621 -5.378 91 HH22 ARG 8 HH12 ARG 8 22.378 1.667 -6.336 92 H LEU 9 HN LEU 9 20.499 -1.230 -0.387 93 HA LEU 9 HA LEU 9 21.988 -2.165 1.987 94 HB2 LEU 9 HB2 LEU 9 23.071 0.041 2.136 95 HB3 LEU 9 HB1 LEU 9 23.489 -0.772 0.628 96 HG LEU 9 HG LEU 9 21.116 0.653 0.093 97 HD11 LEU 9 HD11 LEU 9 21.695 2.946 0.723 98 HD12 LEU 9 HD12 LEU 9 23.167 2.380 1.513 99 HD13 LEU 9 HD13 LEU 9 21.589 1.943 2.171 100 HD21 LEU 9 HD21 LEU 9 22.886 0.264 -1.525 101 HD22 LEU 9 HD22 LEU 9 24.029 1.195 -0.557 102 HD23 LEU 9 HD23 LEU 9 22.677 2.007 -1.346 103 H SER 10 HN SER 10 19.121 -1.144 0.839 104 HA SER 10 HA SER 10 18.462 0.549 3.155 105 HB2 SER 10 HB2 SER 10 17.831 1.309 0.849 106 HB3 SER 10 HB1 SER 10 16.763 -0.086 0.733 107 HG SER 10 HG SER 10 16.051 2.151 1.641 108 H HIS 11 HN HIS 11 18.926 -2.335 3.364 109 HA HIS 11 HA HIS 11 16.243 -3.172 4.300 110 HB2 HIS 11 HB2 HIS 11 16.681 -5.396 3.633 111 HB3 HIS 11 HB1 HIS 11 17.230 -4.413 2.275 112 HD2 HIS 11 HD2 HIS 11 20.211 -3.741 2.738 113 HE1 HIS 11 HE1 HIS 11 20.829 -7.599 4.336 114 HE2 HIS 11 HE2 HIS 11 21.984 -5.545 3.388 115 H LYS 12 HN LYS 12 18.909 -1.937 5.455 116 HA LYS 12 HA LYS 12 18.948 -3.700 7.825 117 HB2 LYS 12 HB2 LYS 12 20.983 -4.163 6.595 118 HB3 LYS 12 HB1 LYS 12 21.330 -2.439 6.452 119 HG2 LYS 12 HG2 LYS 12 21.783 -2.216 8.760 120 HG3 LYS 12 HG1 LYS 12 20.979 -3.736 9.152 121 HD2 LYS 12 HD2 LYS 12 23.248 -3.945 7.257 122 HD3 LYS 12 HD1 LYS 12 23.673 -3.498 8.909 123 HE2 LYS 12 HE2 LYS 12 23.657 -5.976 8.532 124 HE3 LYS 12 HE1 LYS 12 22.535 -5.456 9.789 125 HZ1 LYS 12 HZ1 LYS 12 21.603 -7.064 8.150 126 HZ2 LYS 12 HZ2 LYS 12 21.746 -5.860 6.959 127 HZ3 LYS 12 HZ3 LYS 12 20.723 -5.621 8.296 128 H GLY 13 HN GLY 13 19.854 -0.493 6.557 129 HA2 GLY 13 HA2 GLY 13 19.372 0.631 9.247 130 HA3 GLY 13 HA1 GLY 13 20.369 1.376 8.009 131 HA PRO 14 HA PRO 14 17.243 4.063 6.458 132 HB2 PRO 14 HB2 PRO 14 17.247 2.367 3.983 133 HB3 PRO 14 HB1 PRO 14 17.281 4.135 4.129 134 HG2 PRO 14 HG2 PRO 14 19.482 2.747 3.594 135 HG3 PRO 14 HG1 PRO 14 19.517 4.180 4.635 136 HD2 PRO 14 HD2 PRO 14 19.837 1.330 5.375 137 HD3 PRO 14 HD1 PRO 14 20.387 2.792 6.225 138 H MET 15 HN MET 15 16.781 0.601 6.188 139 HA MET 15 HA MET 15 14.951 -0.751 6.362 140 HB2 MET 15 HB2 MET 15 14.196 1.650 7.977 141 HB3 MET 15 HB1 MET 15 12.974 0.418 7.668 142 HG2 MET 15 HG2 MET 15 14.436 -1.311 8.592 143 HG3 MET 15 HG1 MET 15 15.718 -0.126 8.834 144 HE1 MET 15 HE1 MET 15 13.907 2.532 10.131 145 HE2 MET 15 HE2 MET 15 15.542 1.890 9.995 146 HE3 MET 15 HE3 MET 15 14.802 2.069 11.584 147 HA PRO 16 HA PRO 16 12.315 -0.282 2.842 148 HB2 PRO 16 HB2 PRO 16 10.031 -0.732 4.735 149 HB3 PRO 16 HB1 PRO 16 10.343 -1.479 3.156 150 HG2 PRO 16 HG2 PRO 16 10.828 -2.763 5.433 151 HG3 PRO 16 HG1 PRO 16 11.870 -2.956 4.013 152 HD2 PRO 16 HD2 PRO 16 12.421 -1.552 6.558 153 HD3 PRO 16 HD1 PRO 16 13.554 -2.238 5.373 154 H PHE 17 HN PHE 17 11.229 1.265 5.835 155 HA PHE 17 HA PHE 17 9.630 3.249 4.537 156 HB2 PHE 17 HB2 PHE 17 10.519 3.960 7.200 157 HB3 PHE 17 HB1 PHE 17 8.892 3.605 6.624 158 HD1 PHE 17 HD2 PHE 17 8.729 0.929 5.870 159 HD2 PHE 17 HD1 PHE 17 11.204 2.597 8.961 160 HE1 PHE 17 HE2 PHE 17 8.805 -1.275 6.999 161 HE2 PHE 17 HE1 PHE 17 11.282 0.392 10.087 162 HZ PHE 17 HZ PHE 17 10.082 -1.545 9.108 Start of MODEL 62 1 H1 LYS 1 HT1 LYS 1 11.872 10.316 -8.845 2 H2 LYS 1 HT2 LYS 1 11.913 9.316 -10.218 3 H3 LYS 1 HT3 LYS 1 13.222 10.342 -9.872 4 HA LYS 1 HA LYS 1 12.354 8.125 -8.105 5 HB2 LYS 1 HB2 LYS 1 14.218 6.850 -9.017 6 HB3 LYS 1 HB1 LYS 1 13.156 7.331 -10.341 7 HG2 LYS 1 HG2 LYS 1 15.028 8.153 -11.316 8 HG3 LYS 1 HG1 LYS 1 14.887 9.475 -10.157 9 HD2 LYS 1 HD2 LYS 1 16.213 7.989 -8.538 10 HD3 LYS 1 HD1 LYS 1 16.582 6.984 -9.939 11 HE2 LYS 1 HE2 LYS 1 17.356 9.168 -11.073 12 HE3 LYS 1 HE1 LYS 1 17.340 9.864 -9.454 13 HZ1 LYS 1 HZ1 LYS 1 19.345 8.991 -9.187 14 HZ2 LYS 1 HZ2 LYS 1 19.240 8.115 -10.639 15 HZ3 LYS 1 HZ3 LYS 1 18.630 7.453 -9.198 16 H PHE 2 HN PHE 2 13.949 7.683 -6.464 17 HA PHE 2 HA PHE 2 16.136 9.536 -6.067 18 HB2 PHE 2 HB2 PHE 2 14.672 9.691 -3.633 19 HB3 PHE 2 HB1 PHE 2 15.096 11.002 -4.734 20 HD1 PHE 2 HD2 PHE 2 12.508 8.521 -3.835 21 HD2 PHE 2 HD1 PHE 2 13.512 11.845 -6.365 22 HE1 PHE 2 HE2 PHE 2 10.128 8.736 -4.499 23 HE2 PHE 2 HE1 PHE 2 11.132 12.060 -7.028 24 HZ PHE 2 HZ PHE 2 9.440 10.505 -6.095 25 H ARG 3 HN ARG 3 14.102 7.670 -3.822 26 HA ARG 3 HA ARG 3 16.417 5.902 -3.301 27 HB2 ARG 3 HB2 ARG 3 14.397 6.966 -1.315 28 HB3 ARG 3 HB1 ARG 3 15.670 5.806 -0.943 29 HG2 ARG 3 HG2 ARG 3 16.168 8.578 -2.076 30 HG3 ARG 3 HG1 ARG 3 16.268 8.182 -0.361 31 HD2 ARG 3 HD2 ARG 3 18.447 7.734 -0.788 32 HD3 ARG 3 HD1 ARG 3 17.858 6.232 -1.488 33 HE ARG 3 HE ARG 3 17.741 8.252 -3.454 34 HH11 ARG 3 HH21 ARG 3 20.010 6.415 -1.593 35 HH12 ARG 3 HH22 ARG 3 21.252 6.474 -2.797 36 HH21 ARG 3 HH11 ARG 3 19.368 8.332 -5.036 37 HH22 ARG 3 HH12 ARG 3 20.890 7.559 -4.746 38 H ARG 4 HN ARG 4 12.979 6.253 -3.714 39 HA ARG 4 HA ARG 4 11.245 4.727 -3.692 40 HB2 ARG 4 HB2 ARG 4 13.338 3.364 -5.403 41 HB3 ARG 4 HB1 ARG 4 11.619 2.970 -5.404 42 HG2 ARG 4 HG2 ARG 4 12.303 5.838 -5.761 43 HG3 ARG 4 HG1 ARG 4 12.726 4.772 -7.099 44 HD2 ARG 4 HD2 ARG 4 10.339 5.876 -6.994 45 HD3 ARG 4 HD1 ARG 4 10.515 4.209 -7.529 46 HE ARG 4 HE ARG 4 10.137 3.927 -4.863 47 HH11 ARG 4 HH21 ARG 4 8.509 5.744 -7.320 48 HH12 ARG 4 HH22 ARG 4 6.958 5.636 -6.561 49 HH21 ARG 4 HH11 ARG 4 8.102 3.777 -3.868 50 HH22 ARG 4 HH12 ARG 4 6.726 4.523 -4.609 51 H GLN 5 HN GLN 5 13.596 2.185 -4.084 52 HA GLN 5 HA GLN 5 12.945 1.162 -1.393 53 HB2 GLN 5 HB2 GLN 5 13.492 -0.738 -3.612 54 HB3 GLN 5 HB1 GLN 5 12.398 -0.898 -2.238 55 HG2 GLN 5 HG2 GLN 5 11.057 1.006 -3.399 56 HG3 GLN 5 HG1 GLN 5 11.988 0.568 -4.831 57 HE21 GLN 5 HE21 GLN 5 11.978 -1.976 -5.226 58 HE22 GLN 5 HE22 GLN 5 10.474 -2.734 -5.019 59 H ARG 6 HN ARG 6 15.067 0.155 -4.064 60 HA ARG 6 HA ARG 6 17.226 -0.675 -3.961 61 HB2 ARG 6 HB2 ARG 6 17.742 1.977 -2.624 62 HB3 ARG 6 HB1 ARG 6 18.791 1.092 -3.734 63 HG2 ARG 6 HG2 ARG 6 16.143 2.409 -4.397 64 HG3 ARG 6 HG1 ARG 6 17.738 2.895 -4.967 65 HD2 ARG 6 HD2 ARG 6 17.888 0.487 -5.926 66 HD3 ARG 6 HD1 ARG 6 16.140 0.452 -5.709 67 HE ARG 6 HE ARG 6 16.701 2.808 -7.062 68 HH11 ARG 6 HH21 ARG 6 17.130 -0.595 -7.507 69 HH12 ARG 6 HH22 ARG 6 17.049 -0.520 -9.235 70 HH21 ARG 6 HH11 ARG 6 16.601 2.917 -9.328 71 HH22 ARG 6 HH12 ARG 6 16.749 1.469 -10.266 72 HA PRO 7 HA PRO 7 17.119 -1.584 0.643 73 HB2 PRO 7 HB2 PRO 7 16.647 -4.260 0.455 74 HB3 PRO 7 HB1 PRO 7 15.354 -3.049 0.529 75 HG2 PRO 7 HG2 PRO 7 16.443 -4.512 -1.817 76 HG3 PRO 7 HG1 PRO 7 14.771 -4.056 -1.443 77 HD2 PRO 7 HD2 PRO 7 16.349 -2.681 -3.223 78 HD3 PRO 7 HD1 PRO 7 15.011 -1.940 -2.319 79 H ARG 8 HN ARG 8 18.654 -3.042 -2.135 80 HA ARG 8 HA ARG 8 20.497 -4.790 -1.170 81 HB2 ARG 8 HB2 ARG 8 21.029 -2.540 -3.121 82 HB3 ARG 8 HB1 ARG 8 22.044 -3.968 -2.918 83 HG2 ARG 8 HG2 ARG 8 20.739 -5.025 -4.421 84 HG3 ARG 8 HG1 ARG 8 19.427 -4.956 -3.245 85 HD2 ARG 8 HD2 ARG 8 18.806 -3.954 -5.443 86 HD3 ARG 8 HD1 ARG 8 18.698 -2.804 -4.113 87 HE ARG 8 HE ARG 8 21.253 -2.523 -5.154 88 HH11 ARG 8 HH21 ARG 8 17.984 -2.272 -6.264 89 HH12 ARG 8 HH22 ARG 8 18.335 -1.058 -7.447 90 HH21 ARG 8 HH11 ARG 8 21.718 -0.928 -6.701 91 HH22 ARG 8 HH12 ARG 8 20.448 -0.296 -7.695 92 H LEU 9 HN LEU 9 20.242 -1.443 -0.450 93 HA LEU 9 HA LEU 9 22.676 -1.611 1.223 94 HB2 LEU 9 HB2 LEU 9 23.117 0.765 0.733 95 HB3 LEU 9 HB1 LEU 9 23.163 -0.213 -0.734 96 HG LEU 9 HG LEU 9 20.472 0.556 -0.433 97 HD11 LEU 9 HD11 LEU 9 21.204 2.276 1.173 98 HD12 LEU 9 HD12 LEU 9 20.645 3.022 -0.324 99 HD13 LEU 9 HD13 LEU 9 22.373 2.882 0.001 100 HD21 LEU 9 HD21 LEU 9 20.960 1.879 -2.486 101 HD22 LEU 9 HD22 LEU 9 21.668 0.265 -2.555 102 HD23 LEU 9 HD23 LEU 9 22.684 1.660 -2.193 103 H SER 10 HN SER 10 19.392 -1.266 1.127 104 HA SER 10 HA SER 10 19.373 -0.022 3.794 105 HB2 SER 10 HB2 SER 10 18.549 1.367 1.569 106 HB3 SER 10 HB1 SER 10 17.043 0.662 2.148 107 HG SER 10 HG SER 10 18.169 2.778 3.073 108 H HIS 11 HN HIS 11 19.186 -2.782 2.829 109 HA HIS 11 HA HIS 11 16.475 -3.658 2.946 110 HB2 HIS 11 HB2 HIS 11 17.404 -5.886 3.071 111 HB3 HIS 11 HB1 HIS 11 18.354 -4.949 1.919 112 HD2 HIS 11 HD2 HIS 11 20.328 -3.409 4.110 113 HE1 HIS 11 HE1 HIS 11 21.362 -7.322 5.312 114 HE2 HIS 11 HE2 HIS 11 22.059 -4.882 5.395 115 H LYS 12 HN LYS 12 18.206 -2.177 5.258 116 HA LYS 12 HA LYS 12 16.538 -3.216 7.385 117 HB2 LYS 12 HB2 LYS 12 18.850 -4.574 7.079 118 HB3 LYS 12 HB1 LYS 12 19.410 -3.259 8.114 119 HG2 LYS 12 HG2 LYS 12 17.477 -3.749 9.654 120 HG3 LYS 12 HG1 LYS 12 17.131 -5.175 8.675 121 HD2 LYS 12 HD2 LYS 12 19.796 -5.514 9.112 122 HD3 LYS 12 HD1 LYS 12 19.326 -4.701 10.605 123 HE2 LYS 12 HE2 LYS 12 19.104 -7.128 10.871 124 HE3 LYS 12 HE1 LYS 12 17.513 -6.368 10.920 125 HZ1 LYS 12 HZ1 LYS 12 18.268 -7.011 8.257 126 HZ2 LYS 12 HZ2 LYS 12 16.888 -7.486 9.129 127 HZ3 LYS 12 HZ3 LYS 12 18.323 -8.390 9.244 128 H GLY 13 HN GLY 13 17.141 -0.675 5.947 129 HA2 GLY 13 HA2 GLY 13 17.417 0.993 8.331 130 HA3 GLY 13 HA1 GLY 13 18.597 1.252 7.050 131 HA PRO 14 HA PRO 14 14.077 2.122 5.194 132 HB2 PRO 14 HB2 PRO 14 12.943 2.910 7.848 133 HB3 PRO 14 HB1 PRO 14 12.143 2.145 6.461 134 HG2 PRO 14 HG2 PRO 14 12.803 0.732 8.605 135 HG3 PRO 14 HG1 PRO 14 12.955 0.056 6.973 136 HD2 PRO 14 HD2 PRO 14 15.100 1.001 8.821 137 HD3 PRO 14 HD1 PRO 14 15.150 -0.284 7.593 138 H MET 15 HN MET 15 15.652 3.771 7.867 139 HA MET 15 HA MET 15 16.272 5.941 8.211 140 HB2 MET 15 HB2 MET 15 16.280 5.667 5.236 141 HB3 MET 15 HB1 MET 15 16.484 7.274 5.930 142 HG2 MET 15 HG2 MET 15 18.418 6.596 7.165 143 HG3 MET 15 HG1 MET 15 18.114 4.892 6.831 144 HE1 MET 15 HE1 MET 15 19.341 4.163 3.433 145 HE2 MET 15 HE2 MET 15 17.708 4.204 4.090 146 HE3 MET 15 HE3 MET 15 19.038 3.623 5.090 147 HA PRO 16 HA PRO 16 12.733 8.524 8.831 148 HB2 PRO 16 HB2 PRO 16 14.273 10.663 7.402 149 HB3 PRO 16 HB1 PRO 16 13.387 10.755 8.936 150 HG2 PRO 16 HG2 PRO 16 16.040 10.573 8.848 151 HG3 PRO 16 HG1 PRO 16 15.089 9.791 10.123 152 HD2 PRO 16 HD2 PRO 16 16.544 8.567 7.859 153 HD3 PRO 16 HD1 PRO 16 16.055 7.852 9.411 154 H PHE 17 HN PHE 17 14.325 8.804 5.678 155 HA PHE 17 HA PHE 17 12.088 9.769 4.240 156 HB2 PHE 17 HB2 PHE 17 13.959 8.143 2.697 157 HB3 PHE 17 HB1 PHE 17 13.551 9.848 2.530 158 HD1 PHE 17 HD2 PHE 17 14.313 11.127 4.958 159 HD2 PHE 17 HD1 PHE 17 16.257 7.857 2.961 160 HE1 PHE 17 HE2 PHE 17 16.459 11.745 6.033 161 HE2 PHE 17 HE1 PHE 17 18.402 8.474 4.039 162 HZ PHE 17 HZ PHE 17 18.504 10.418 5.576 Start of MODEL 63 1 H1 LYS 1 HT1 LYS 1 15.658 14.073 -8.707 2 H2 LYS 1 HT2 LYS 1 16.752 14.210 -7.414 3 H3 LYS 1 HT3 LYS 1 15.151 14.747 -7.235 4 HA LYS 1 HA LYS 1 16.023 12.371 -6.394 5 HB2 LYS 1 HB2 LYS 1 13.650 11.763 -6.269 6 HB3 LYS 1 HB1 LYS 1 13.850 13.474 -5.892 7 HG2 LYS 1 HG2 LYS 1 12.257 13.821 -7.468 8 HG3 LYS 1 HG1 LYS 1 13.548 13.517 -8.630 9 HD2 LYS 1 HD2 LYS 1 12.940 11.017 -8.363 10 HD3 LYS 1 HD1 LYS 1 11.452 11.598 -7.615 11 HE2 LYS 1 HE2 LYS 1 11.326 13.137 -9.749 12 HE3 LYS 1 HE1 LYS 1 12.399 11.921 -10.444 13 HZ1 LYS 1 HZ1 LYS 1 10.322 10.634 -9.056 14 HZ2 LYS 1 HZ2 LYS 1 10.682 10.578 -10.716 15 HZ3 LYS 1 HZ3 LYS 1 9.639 11.774 -10.110 16 H PHE 2 HN PHE 2 15.421 10.138 -7.064 17 HA PHE 2 HA PHE 2 14.957 9.640 -9.872 18 HB2 PHE 2 HB2 PHE 2 17.361 8.210 -9.315 19 HB3 PHE 2 HB1 PHE 2 17.072 9.423 -10.559 20 HD1 PHE 2 HD1 PHE 2 18.206 8.876 -7.077 21 HD2 PHE 2 HD2 PHE 2 17.756 11.718 -10.266 22 HE1 PHE 2 HE1 PHE 2 19.638 10.484 -5.846 23 HE2 PHE 2 HE2 PHE 2 19.188 13.326 -9.036 24 HZ PHE 2 HZ PHE 2 20.129 12.709 -6.826 25 H ARG 3 HN ARG 3 16.717 7.800 -7.368 26 HA ARG 3 HA ARG 3 14.537 5.793 -7.441 27 HB2 ARG 3 HB2 ARG 3 17.345 5.065 -6.693 28 HB3 ARG 3 HB1 ARG 3 16.069 4.053 -7.359 29 HG2 ARG 3 HG2 ARG 3 17.153 4.306 -9.328 30 HG3 ARG 3 HG1 ARG 3 16.428 5.910 -9.366 31 HD2 ARG 3 HD2 ARG 3 18.472 6.660 -7.976 32 HD3 ARG 3 HD1 ARG 3 19.192 5.122 -8.445 33 HE ARG 3 HE ARG 3 18.229 6.403 -10.763 34 HH11 ARG 3 HH21 ARG 3 20.638 6.739 -8.301 35 HH12 ARG 3 HH22 ARG 3 21.763 7.569 -9.323 36 HH21 ARG 3 HH11 ARG 3 19.699 7.491 -12.108 37 HH22 ARG 3 HH12 ARG 3 21.231 7.995 -11.478 38 H ARG 4 HN ARG 4 17.262 6.887 -5.418 39 HA ARG 4 HA ARG 4 17.496 7.097 -3.151 40 HB2 ARG 4 HB2 ARG 4 14.544 7.672 -3.389 41 HB3 ARG 4 HB1 ARG 4 15.508 7.962 -1.940 42 HG2 ARG 4 HG2 ARG 4 16.266 9.900 -2.785 43 HG3 ARG 4 HG1 ARG 4 16.873 9.069 -4.218 44 HD2 ARG 4 HD2 ARG 4 14.071 10.102 -3.780 45 HD3 ARG 4 HD1 ARG 4 15.264 10.741 -4.903 46 HE ARG 4 HE ARG 4 15.051 8.224 -5.776 47 HH11 ARG 4 HH21 ARG 4 12.660 10.537 -4.820 48 HH12 ARG 4 HH22 ARG 4 11.432 9.898 -5.860 49 HH21 ARG 4 HH11 ARG 4 13.442 7.379 -7.135 50 HH22 ARG 4 HH12 ARG 4 11.874 8.113 -7.171 51 H GLN 5 HN GLN 5 15.869 4.551 -4.465 52 HA GLN 5 HA GLN 5 14.987 3.334 -1.977 53 HB2 GLN 5 HB2 GLN 5 14.594 1.372 -3.665 54 HB3 GLN 5 HB1 GLN 5 13.545 2.788 -3.713 55 HG2 GLN 5 HG2 GLN 5 14.440 3.569 -5.680 56 HG3 GLN 5 HG1 GLN 5 16.030 2.883 -5.351 57 HE21 GLN 5 HE21 GLN 5 13.096 2.391 -7.073 58 HE22 GLN 5 HE22 GLN 5 13.402 0.800 -7.580 59 H ARG 6 HN ARG 6 16.554 1.465 -4.462 60 HA ARG 6 HA ARG 6 18.326 0.022 -4.415 61 HB2 ARG 6 HB2 ARG 6 19.334 2.396 -2.894 62 HB3 ARG 6 HB1 ARG 6 20.304 0.928 -2.917 63 HG2 ARG 6 HG2 ARG 6 20.972 2.384 -4.770 64 HG3 ARG 6 HG1 ARG 6 20.212 0.927 -5.404 65 HD2 ARG 6 HD2 ARG 6 18.318 3.109 -4.864 66 HD3 ARG 6 HD1 ARG 6 19.508 3.486 -6.104 67 HE ARG 6 HE ARG 6 17.425 1.463 -6.251 68 HH11 ARG 6 HH21 ARG 6 20.379 2.753 -7.503 69 HH12 ARG 6 HH22 ARG 6 20.200 2.019 -9.060 70 HH21 ARG 6 HH11 ARG 6 17.182 0.496 -8.291 71 HH22 ARG 6 HH12 ARG 6 18.391 0.740 -9.507 72 HA PRO 7 HA PRO 7 16.566 -1.664 -0.420 73 HB2 PRO 7 HB2 PRO 7 16.506 -4.053 -2.195 74 HB3 PRO 7 HB1 PRO 7 15.257 -3.427 -1.102 75 HG2 PRO 7 HG2 PRO 7 15.065 -3.163 -3.748 76 HG3 PRO 7 HG1 PRO 7 14.484 -1.909 -2.638 77 HD2 PRO 7 HD2 PRO 7 16.950 -1.928 -4.331 78 HD3 PRO 7 HD1 PRO 7 15.917 -0.561 -3.856 79 H ARG 8 HN ARG 8 19.184 -2.453 -2.552 80 HA ARG 8 HA ARG 8 20.383 -4.619 -1.319 81 HB2 ARG 8 HB2 ARG 8 22.495 -2.921 -2.009 82 HB3 ARG 8 HB1 ARG 8 21.780 -4.178 -3.012 83 HG2 ARG 8 HG2 ARG 8 20.612 -1.392 -2.890 84 HG3 ARG 8 HG1 ARG 8 21.896 -1.818 -4.015 85 HD2 ARG 8 HD2 ARG 8 19.613 -3.703 -3.928 86 HD3 ARG 8 HD1 ARG 8 19.269 -2.112 -4.603 87 HE ARG 8 HE ARG 8 21.669 -3.112 -5.713 88 HH11 ARG 8 HH21 ARG 8 18.247 -3.619 -5.710 89 HH12 ARG 8 HH22 ARG 8 18.200 -4.243 -7.325 90 HH21 ARG 8 HH11 ARG 8 21.615 -3.924 -7.832 91 HH22 ARG 8 HH12 ARG 8 20.107 -4.417 -8.526 92 H LEU 9 HN LEU 9 20.715 -1.170 -0.547 93 HA LEU 9 HA LEU 9 22.067 -1.917 1.974 94 HB2 LEU 9 HB2 LEU 9 22.771 0.495 2.009 95 HB3 LEU 9 HB1 LEU 9 23.423 -0.432 0.658 96 HG LEU 9 HG LEU 9 20.862 0.640 -0.091 97 HD11 LEU 9 HD11 LEU 9 21.444 3.050 0.005 98 HD12 LEU 9 HD12 LEU 9 22.881 2.653 0.948 99 HD13 LEU 9 HD13 LEU 9 21.278 2.356 1.618 100 HD21 LEU 9 HD21 LEU 9 22.637 -0.015 -1.651 101 HD22 LEU 9 HD22 LEU 9 23.706 1.219 -0.983 102 HD23 LEU 9 HD23 LEU 9 22.257 1.694 -1.868 103 H SER 10 HN SER 10 19.061 -1.270 0.888 104 HA SER 10 HA SER 10 18.290 0.401 3.187 105 HB2 SER 10 HB2 SER 10 17.452 0.364 0.507 106 HB3 SER 10 HB1 SER 10 16.107 -0.296 1.431 107 HG SER 10 HG SER 10 17.508 2.099 2.046 108 H HIS 11 HN HIS 11 19.005 -2.542 3.178 109 HA HIS 11 HA HIS 11 16.457 -3.614 4.231 110 HB2 HIS 11 HB2 HIS 11 17.212 -5.788 3.683 111 HB3 HIS 11 HB1 HIS 11 17.643 -4.793 2.292 112 HD2 HIS 11 HD2 HIS 11 20.495 -3.631 2.926 113 HE1 HIS 11 HE1 HIS 11 21.611 -7.437 4.375 114 HE2 HIS 11 HE2 HIS 11 22.487 -5.192 3.573 115 H LYS 12 HN LYS 12 18.941 -2.013 5.383 116 HA LYS 12 HA LYS 12 18.919 -3.470 7.927 117 HB2 LYS 12 HB2 LYS 12 21.415 -3.114 8.115 118 HB3 LYS 12 HB1 LYS 12 20.923 -4.331 6.936 119 HG2 LYS 12 HG2 LYS 12 21.314 -2.874 5.105 120 HG3 LYS 12 HG1 LYS 12 21.379 -1.452 6.146 121 HD2 LYS 12 HD2 LYS 12 23.464 -2.221 7.143 122 HD3 LYS 12 HD1 LYS 12 23.380 -3.727 6.230 123 HE2 LYS 12 HE2 LYS 12 24.894 -1.868 5.282 124 HE3 LYS 12 HE1 LYS 12 23.763 -2.630 4.165 125 HZ1 LYS 12 HZ1 LYS 12 22.250 -0.819 4.439 126 HZ2 LYS 12 HZ2 LYS 12 23.774 -0.180 4.043 127 HZ3 LYS 12 HZ3 LYS 12 23.214 -0.117 5.646 128 H GLY 13 HN GLY 13 18.620 -0.655 6.218 129 HA2 GLY 13 HA2 GLY 13 18.985 0.961 8.661 130 HA3 GLY 13 HA1 GLY 13 19.639 1.524 7.127 131 HA PRO 14 HA PRO 14 14.691 1.204 6.728 132 HB2 PRO 14 HB2 PRO 14 14.283 1.763 9.642 133 HB3 PRO 14 HB1 PRO 14 13.285 0.809 8.527 134 HG2 PRO 14 HG2 PRO 14 14.882 -0.376 10.280 135 HG3 PRO 14 HG1 PRO 14 14.669 -1.025 8.645 136 HD2 PRO 14 HD2 PRO 14 17.009 0.417 9.803 137 HD3 PRO 14 HD1 PRO 14 16.964 -0.829 8.536 138 H MET 15 HN MET 15 16.130 3.250 9.272 139 HA MET 15 HA MET 15 14.648 5.564 8.818 140 HB2 MET 15 HB2 MET 15 17.382 6.241 9.466 141 HB3 MET 15 HB1 MET 15 15.940 6.366 10.469 142 HG2 MET 15 HG2 MET 15 17.473 4.876 11.579 143 HG3 MET 15 HG1 MET 15 16.153 3.897 10.944 144 HE1 MET 15 HE1 MET 15 20.057 2.437 10.745 145 HE2 MET 15 HE2 MET 15 18.667 2.489 11.825 146 HE3 MET 15 HE3 MET 15 19.643 3.936 11.589 147 HA PRO 16 HA PRO 16 15.937 7.594 5.125 148 HB2 PRO 16 HB2 PRO 16 17.521 9.598 6.677 149 HB3 PRO 16 HB1 PRO 16 16.277 9.859 5.439 150 HG2 PRO 16 HG2 PRO 16 15.774 10.224 8.023 151 HG3 PRO 16 HG1 PRO 16 14.554 9.564 6.920 152 HD2 PRO 16 HD2 PRO 16 16.141 8.174 9.018 153 HD3 PRO 16 HD1 PRO 16 14.520 7.805 8.394 154 H PHE 17 HN PHE 17 18.501 7.262 7.537 155 HA PHE 17 HA PHE 17 20.673 7.394 5.704 156 HB2 PHE 17 HB2 PHE 17 21.198 5.869 8.123 157 HB3 PHE 17 HB1 PHE 17 21.900 7.394 7.586 158 HD1 PHE 17 HD1 PHE 17 19.900 9.346 7.513 159 HD2 PHE 17 HD2 PHE 17 20.185 6.019 10.217 160 HE1 PHE 17 HE1 PHE 17 18.515 10.569 9.165 161 HE2 PHE 17 HE2 PHE 17 18.800 7.242 11.868 162 HZ PHE 17 HZ PHE 17 17.965 9.518 11.344 Start of MODEL 64 1 H1 LYS 1 HT1 LYS 1 8.452 3.133 -7.720 2 H2 LYS 1 HT2 LYS 1 9.577 3.922 -6.721 3 H3 LYS 1 HT3 LYS 1 8.173 3.240 -6.051 4 HA LYS 1 HA LYS 1 10.476 2.013 -5.937 5 HB2 LYS 1 HB2 LYS 1 7.886 1.361 -5.419 6 HB3 LYS 1 HB1 LYS 1 8.251 0.197 -6.689 7 HG2 LYS 1 HG2 LYS 1 9.903 0.607 -4.173 8 HG3 LYS 1 HG1 LYS 1 8.753 -0.702 -4.423 9 HD2 LYS 1 HD2 LYS 1 11.213 -0.191 -6.126 10 HD3 LYS 1 HD1 LYS 1 11.070 -1.435 -4.889 11 HE2 LYS 1 HE2 LYS 1 8.903 -2.083 -6.304 12 HE3 LYS 1 HE1 LYS 1 9.814 -1.302 -7.595 13 HZ1 LYS 1 HZ1 LYS 1 11.702 -2.745 -7.036 14 HZ2 LYS 1 HZ2 LYS 1 10.338 -3.629 -7.531 15 HZ3 LYS 1 HZ3 LYS 1 10.746 -3.542 -5.884 16 H PHE 2 HN PHE 2 11.975 1.917 -7.536 17 HA PHE 2 HA PHE 2 11.488 0.097 -9.745 18 HB2 PHE 2 HB2 PHE 2 12.685 2.487 -10.849 19 HB3 PHE 2 HB1 PHE 2 11.271 1.592 -11.402 20 HD1 PHE 2 HD1 PHE 2 12.359 4.015 -8.761 21 HD2 PHE 2 HD2 PHE 2 9.128 2.522 -11.167 22 HE1 PHE 2 HE1 PHE 2 10.882 5.807 -7.891 23 HE2 PHE 2 HE2 PHE 2 7.651 4.314 -10.297 24 HZ PHE 2 HZ PHE 2 8.528 5.957 -8.659 25 H ARG 3 HN ARG 3 13.808 2.719 -9.034 26 HA ARG 3 HA ARG 3 15.920 0.687 -8.718 27 HB2 ARG 3 HB2 ARG 3 16.227 3.209 -10.364 28 HB3 ARG 3 HB1 ARG 3 17.437 1.948 -10.123 29 HG2 ARG 3 HG2 ARG 3 15.924 0.311 -11.216 30 HG3 ARG 3 HG1 ARG 3 14.759 1.603 -11.505 31 HD2 ARG 3 HD2 ARG 3 17.616 1.692 -12.497 32 HD3 ARG 3 HD1 ARG 3 16.275 1.084 -13.464 33 HE ARG 3 HE ARG 3 15.590 3.641 -12.499 34 HH11 ARG 3 HH21 ARG 3 17.815 2.078 -14.642 35 HH12 ARG 3 HH22 ARG 3 17.964 3.442 -15.700 36 HH21 ARG 3 HH11 ARG 3 15.783 5.431 -13.881 37 HH22 ARG 3 HH12 ARG 3 16.815 5.339 -15.270 38 H ARG 4 HN ARG 4 15.183 4.168 -8.497 39 HA ARG 4 HA ARG 4 17.195 4.999 -6.805 40 HB2 ARG 4 HB2 ARG 4 14.340 5.845 -7.148 41 HB3 ARG 4 HB1 ARG 4 15.314 6.565 -5.868 42 HG2 ARG 4 HG2 ARG 4 15.404 7.880 -7.983 43 HG3 ARG 4 HG1 ARG 4 16.989 7.281 -7.492 44 HD2 ARG 4 HD2 ARG 4 16.461 6.974 -9.943 45 HD3 ARG 4 HD1 ARG 4 16.902 5.496 -9.096 46 HE ARG 4 HE ARG 4 14.168 5.579 -8.915 47 HH11 ARG 4 HH21 ARG 4 16.492 5.759 -11.473 48 HH12 ARG 4 HH22 ARG 4 15.448 5.047 -12.656 49 HH21 ARG 4 HH11 ARG 4 12.793 4.649 -10.462 50 HH22 ARG 4 HH12 ARG 4 13.354 4.418 -12.084 51 H GLN 5 HN GLN 5 14.814 2.698 -6.169 52 HA GLN 5 HA GLN 5 14.314 3.050 -3.426 53 HB2 GLN 5 HB2 GLN 5 14.116 0.400 -3.602 54 HB3 GLN 5 HB1 GLN 5 12.903 1.468 -4.310 55 HG2 GLN 5 HG2 GLN 5 13.760 1.199 -6.489 56 HG3 GLN 5 HG1 GLN 5 15.310 0.598 -5.902 57 HE21 GLN 5 HE21 GLN 5 13.444 -0.744 -7.806 58 HE22 GLN 5 HE22 GLN 5 13.042 -2.228 -7.086 59 H ARG 6 HN ARG 6 16.824 1.123 -5.072 60 HA ARG 6 HA ARG 6 18.792 0.219 -4.304 61 HB2 ARG 6 HB2 ARG 6 18.498 2.777 -2.801 62 HB3 ARG 6 HB1 ARG 6 19.740 1.650 -2.257 63 HG2 ARG 6 HG2 ARG 6 20.564 3.290 -3.968 64 HG3 ARG 6 HG1 ARG 6 20.752 1.606 -4.459 65 HD2 ARG 6 HD2 ARG 6 19.080 1.745 -6.054 66 HD3 ARG 6 HD1 ARG 6 18.225 3.016 -5.189 67 HE ARG 6 HE ARG 6 19.467 4.563 -6.364 68 HH11 ARG 6 HH21 ARG 6 20.998 1.463 -6.437 69 HH12 ARG 6 HH22 ARG 6 22.237 1.947 -7.546 70 HH21 ARG 6 HH11 ARG 6 21.089 5.207 -7.818 71 HH22 ARG 6 HH12 ARG 6 22.289 4.067 -8.328 72 HA PRO 7 HA PRO 7 16.536 -1.758 -0.722 73 HB2 PRO 7 HB2 PRO 7 15.978 -4.142 -1.894 74 HB3 PRO 7 HB1 PRO 7 14.927 -2.724 -2.069 75 HG2 PRO 7 HG2 PRO 7 16.915 -3.846 -3.973 76 HG3 PRO 7 HG1 PRO 7 15.317 -3.148 -4.285 77 HD2 PRO 7 HD2 PRO 7 17.688 -1.782 -4.644 78 HD3 PRO 7 HD1 PRO 7 16.125 -0.995 -4.336 79 H ARG 8 HN ARG 8 19.378 -2.031 -2.336 80 HA ARG 8 HA ARG 8 20.329 -4.544 -1.300 81 HB2 ARG 8 HB2 ARG 8 21.823 -2.224 -2.543 82 HB3 ARG 8 HB1 ARG 8 22.506 -3.814 -2.201 83 HG2 ARG 8 HG2 ARG 8 21.800 -4.457 -4.241 84 HG3 ARG 8 HG1 ARG 8 20.151 -4.348 -3.624 85 HD2 ARG 8 HD2 ARG 8 20.467 -3.003 -5.688 86 HD3 ARG 8 HD1 ARG 8 20.013 -2.007 -4.307 87 HE ARG 8 HE ARG 8 22.805 -2.054 -4.399 88 HH11 ARG 8 HH21 ARG 8 20.131 -1.028 -6.344 89 HH12 ARG 8 HH22 ARG 8 20.995 0.276 -7.084 90 HH21 ARG 8 HH11 ARG 8 23.941 -0.342 -5.365 91 HH22 ARG 8 HH12 ARG 8 23.150 0.666 -6.530 92 H LEU 9 HN LEU 9 20.773 -1.112 -0.504 93 HA LEU 9 HA LEU 9 22.229 -1.894 1.936 94 HB2 LEU 9 HB2 LEU 9 22.829 0.521 2.060 95 HB3 LEU 9 HB1 LEU 9 23.383 -0.252 0.574 96 HG LEU 9 HG LEU 9 20.732 0.694 0.116 97 HD11 LEU 9 HD11 LEU 9 21.102 3.128 0.476 98 HD12 LEU 9 HD12 LEU 9 22.607 2.755 1.316 99 HD13 LEU 9 HD13 LEU 9 21.065 2.232 1.994 100 HD21 LEU 9 HD21 LEU 9 22.440 0.420 -1.607 101 HD22 LEU 9 HD22 LEU 9 23.461 1.629 -0.828 102 HD23 LEU 9 HD23 LEU 9 21.933 2.109 -1.566 103 H SER 10 HN SER 10 19.185 -0.837 0.836 104 HA SER 10 HA SER 10 18.433 0.395 3.375 105 HB2 SER 10 HB2 SER 10 17.029 0.004 0.742 106 HB3 SER 10 HB1 SER 10 16.170 0.557 2.177 107 HG SER 10 HG SER 10 18.389 1.761 0.879 108 H HIS 11 HN HIS 11 19.188 -2.183 3.797 109 HA HIS 11 HA HIS 11 16.623 -3.561 4.318 110 HB2 HIS 11 HB2 HIS 11 17.644 -5.655 3.816 111 HB3 HIS 11 HB1 HIS 11 18.086 -4.570 2.494 112 HD2 HIS 11 HD2 HIS 11 20.710 -3.127 3.366 113 HE1 HIS 11 HE1 HIS 11 22.123 -6.775 4.958 114 HE2 HIS 11 HE2 HIS 11 22.803 -4.446 4.210 115 H LYS 12 HN LYS 12 18.747 -1.811 5.861 116 HA LYS 12 HA LYS 12 18.854 -3.607 8.207 117 HB2 LYS 12 HB2 LYS 12 21.095 -3.461 7.223 118 HB3 LYS 12 HB1 LYS 12 21.018 -1.700 7.291 119 HG2 LYS 12 HG2 LYS 12 21.008 -1.688 9.673 120 HG3 LYS 12 HG1 LYS 12 20.670 -3.418 9.754 121 HD2 LYS 12 HD2 LYS 12 23.110 -2.743 8.247 122 HD3 LYS 12 HD1 LYS 12 23.177 -2.313 9.956 123 HE2 LYS 12 HE2 LYS 12 23.969 -4.648 9.483 124 HE3 LYS 12 HE1 LYS 12 22.613 -4.580 10.609 125 HZ1 LYS 12 HZ1 LYS 12 22.150 -4.887 7.713 126 HZ2 LYS 12 HZ2 LYS 12 21.135 -5.311 9.008 127 HZ3 LYS 12 HZ3 LYS 12 22.519 -6.236 8.671 128 H GLY 13 HN GLY 13 19.310 -0.199 7.226 129 HA2 GLY 13 HA2 GLY 13 17.934 0.599 9.721 130 HA3 GLY 13 HA1 GLY 13 19.105 1.595 8.873 131 HA PRO 14 HA PRO 14 16.058 3.495 6.301 132 HB2 PRO 14 HB2 PRO 14 16.899 2.113 3.817 133 HB3 PRO 14 HB1 PRO 14 16.870 3.847 4.190 134 HG2 PRO 14 HG2 PRO 14 19.160 2.516 4.049 135 HG3 PRO 14 HG1 PRO 14 18.900 3.791 5.253 136 HD2 PRO 14 HD2 PRO 14 18.844 0.810 5.637 137 HD3 PRO 14 HD1 PRO 14 19.520 2.073 6.689 138 H MET 15 HN MET 15 16.374 0.042 5.743 139 HA MET 15 HA MET 15 14.892 -1.598 5.125 140 HB2 MET 15 HB2 MET 15 12.554 -0.323 6.356 141 HB3 MET 15 HB1 MET 15 13.328 -1.858 6.739 142 HG2 MET 15 HG2 MET 15 15.204 -0.396 7.792 143 HG3 MET 15 HG1 MET 15 13.996 0.892 7.757 144 HE1 MET 15 HE1 MET 15 14.062 1.055 10.563 145 HE2 MET 15 HE2 MET 15 15.447 0.082 10.073 146 HE3 MET 15 HE3 MET 15 14.425 -0.460 11.404 147 HA PRO 16 HA PRO 16 12.322 -0.629 1.672 148 HB2 PRO 16 HB2 PRO 16 9.809 -1.696 2.795 149 HB3 PRO 16 HB1 PRO 16 10.754 -2.271 1.410 150 HG2 PRO 16 HG2 PRO 16 10.623 -3.618 3.726 151 HG3 PRO 16 HG1 PRO 16 12.066 -3.624 2.697 152 HD2 PRO 16 HD2 PRO 16 11.566 -2.115 5.238 153 HD3 PRO 16 HD1 PRO 16 13.062 -2.878 4.650 154 H PHE 17 HN PHE 17 11.361 0.514 4.739 155 HA PHE 17 HA PHE 17 9.255 2.257 3.772 156 HB2 PHE 17 HB2 PHE 17 10.374 2.675 6.476 157 HB3 PHE 17 HB1 PHE 17 8.694 2.520 5.961 158 HD1 PHE 17 HD1 PHE 17 8.602 -0.028 4.574 159 HD2 PHE 17 HD2 PHE 17 10.771 1.054 8.120 160 HE1 PHE 17 HE1 PHE 17 8.611 -2.402 5.292 161 HE2 PHE 17 HE2 PHE 17 10.781 -1.319 8.838 162 HZ PHE 17 HZ PHE 17 9.700 -3.048 7.426 Start of MODEL 65 1 H1 LYS 1 HT1 LYS 1 9.013 -3.751 -2.820 2 H2 LYS 1 HT2 LYS 1 8.524 -2.443 -3.787 3 H3 LYS 1 HT3 LYS 1 9.365 -2.165 -2.336 4 HA LYS 1 HA LYS 1 11.287 -2.233 -3.400 5 HB2 LYS 1 HB2 LYS 1 11.947 -4.366 -4.538 6 HB3 LYS 1 HB1 LYS 1 11.316 -4.614 -2.909 7 HG2 LYS 1 HG2 LYS 1 9.663 -5.913 -3.706 8 HG3 LYS 1 HG1 LYS 1 9.134 -4.621 -4.784 9 HD2 LYS 1 HD2 LYS 1 10.884 -5.292 -6.414 10 HD3 LYS 1 HD1 LYS 1 11.336 -6.626 -5.351 11 HE2 LYS 1 HE2 LYS 1 8.556 -6.844 -5.619 12 HE3 LYS 1 HE1 LYS 1 9.131 -6.450 -7.239 13 HZ1 LYS 1 HZ1 LYS 1 9.364 -8.880 -5.815 14 HZ2 LYS 1 HZ2 LYS 1 10.912 -8.294 -6.198 15 HZ3 LYS 1 HZ3 LYS 1 9.768 -8.548 -7.428 16 H PHE 2 HN PHE 2 12.286 -1.881 -5.461 17 HA PHE 2 HA PHE 2 10.971 -2.181 -7.943 18 HB2 PHE 2 HB2 PHE 2 9.784 -0.161 -6.537 19 HB3 PHE 2 HB1 PHE 2 11.037 0.720 -7.406 20 HD1 PHE 2 HD1 PHE 2 8.575 -2.043 -8.060 21 HD2 PHE 2 HD2 PHE 2 10.484 1.516 -9.526 22 HE1 PHE 2 HE1 PHE 2 7.217 -2.166 -10.132 23 HE2 PHE 2 HE2 PHE 2 9.127 1.391 -11.597 24 HZ PHE 2 HZ PHE 2 7.493 -0.450 -11.900 25 H ARG 3 HN ARG 3 11.971 0.215 -9.169 26 HA ARG 3 HA ARG 3 14.783 -0.517 -9.310 27 HB2 ARG 3 HB2 ARG 3 13.338 1.646 -10.850 28 HB3 ARG 3 HB1 ARG 3 14.865 0.868 -11.268 29 HG2 ARG 3 HG2 ARG 3 12.166 -0.508 -11.118 30 HG3 ARG 3 HG1 ARG 3 13.018 -0.075 -12.600 31 HD2 ARG 3 HD2 ARG 3 13.662 -2.296 -12.348 32 HD3 ARG 3 HD1 ARG 3 14.983 -1.462 -11.532 33 HE ARG 3 HE ARG 3 12.963 -2.008 -9.642 34 HH11 ARG 3 HH21 ARG 3 15.273 -3.614 -11.660 35 HH12 ARG 3 HH22 ARG 3 15.475 -4.960 -10.590 36 HH21 ARG 3 HH11 ARG 3 13.225 -3.771 -8.235 37 HH22 ARG 3 HH12 ARG 3 14.316 -5.050 -8.652 38 H ARG 4 HN ARG 4 13.267 2.699 -9.343 39 HA ARG 4 HA ARG 4 15.276 4.271 -8.538 40 HB2 ARG 4 HB2 ARG 4 12.351 4.303 -8.031 41 HB3 ARG 4 HB1 ARG 4 13.315 5.410 -7.065 42 HG2 ARG 4 HG2 ARG 4 13.462 5.210 -10.086 43 HG3 ARG 4 HG1 ARG 4 12.488 6.398 -9.225 44 HD2 ARG 4 HD2 ARG 4 15.301 6.463 -9.835 45 HD3 ARG 4 HD1 ARG 4 14.291 7.728 -9.145 46 HE ARG 4 HE ARG 4 15.094 5.665 -7.273 47 HH11 ARG 4 HH21 ARG 4 15.843 8.704 -8.758 48 HH12 ARG 4 HH22 ARG 4 16.856 9.242 -7.461 49 HH21 ARG 4 HH11 ARG 4 16.419 6.370 -5.569 50 HH22 ARG 4 HH12 ARG 4 17.184 7.921 -5.658 51 H GLN 5 HN GLN 5 13.606 1.973 -6.524 52 HA GLN 5 HA GLN 5 15.133 2.863 -4.163 53 HB2 GLN 5 HB2 GLN 5 13.547 1.559 -2.847 54 HB3 GLN 5 HB1 GLN 5 12.677 2.673 -3.902 55 HG2 GLN 5 HG2 GLN 5 12.770 0.593 -5.568 56 HG3 GLN 5 HG1 GLN 5 12.894 -0.302 -4.054 57 HE21 GLN 5 HE21 GLN 5 10.886 2.297 -5.554 58 HE22 GLN 5 HE22 GLN 5 9.445 1.810 -4.803 59 H ARG 6 HN ARG 6 16.847 1.734 -3.543 60 HA ARG 6 HA ARG 6 17.123 -1.069 -4.460 61 HB2 ARG 6 HB2 ARG 6 18.984 1.222 -4.539 62 HB3 ARG 6 HB1 ARG 6 19.682 -0.302 -3.987 63 HG2 ARG 6 HG2 ARG 6 19.833 -0.024 -6.463 64 HG3 ARG 6 HG1 ARG 6 18.887 -1.438 -5.997 65 HD2 ARG 6 HD2 ARG 6 16.906 -0.514 -6.711 66 HD3 ARG 6 HD1 ARG 6 17.417 1.127 -6.323 67 HE ARG 6 HE ARG 6 18.185 1.318 -8.484 68 HH11 ARG 6 HH21 ARG 6 17.871 -2.010 -7.603 69 HH12 ARG 6 HH22 ARG 6 18.269 -2.609 -9.178 70 HH21 ARG 6 HH11 ARG 6 18.712 0.542 -10.555 71 HH22 ARG 6 HH12 ARG 6 18.745 -1.165 -10.850 72 HA PRO 7 HA PRO 7 16.848 -1.097 0.184 73 HB2 PRO 7 HB2 PRO 7 16.217 -3.932 -0.470 74 HB3 PRO 7 HB1 PRO 7 15.384 -2.816 0.626 75 HG2 PRO 7 HG2 PRO 7 14.360 -3.482 -1.745 76 HG3 PRO 7 HG1 PRO 7 14.162 -1.860 -1.060 77 HD2 PRO 7 HD2 PRO 7 15.955 -2.762 -3.276 78 HD3 PRO 7 HD1 PRO 7 15.133 -1.202 -3.049 79 H ARG 8 HN ARG 8 18.637 -2.848 -2.188 80 HA ARG 8 HA ARG 8 20.165 -4.652 -0.806 81 HB2 ARG 8 HB2 ARG 8 21.420 -2.732 -2.764 82 HB3 ARG 8 HB1 ARG 8 21.810 -4.430 -2.491 83 HG2 ARG 8 HG2 ARG 8 19.323 -3.295 -3.792 84 HG3 ARG 8 HG1 ARG 8 20.537 -4.342 -4.523 85 HD2 ARG 8 HD2 ARG 8 18.478 -5.046 -2.433 86 HD3 ARG 8 HD1 ARG 8 18.737 -5.791 -4.008 87 HE ARG 8 HE ARG 8 21.063 -6.071 -2.398 88 HH11 ARG 8 HH21 ARG 8 17.815 -7.205 -2.777 89 HH12 ARG 8 HH22 ARG 8 18.132 -8.760 -2.087 90 HH21 ARG 8 HH11 ARG 8 21.485 -8.109 -1.492 91 HH22 ARG 8 HH12 ARG 8 20.209 -9.272 -1.358 92 H LEU 9 HN LEU 9 20.298 -1.165 -0.656 93 HA LEU 9 HA LEU 9 22.622 -1.306 1.161 94 HB2 LEU 9 HB2 LEU 9 22.722 1.174 0.803 95 HB3 LEU 9 HB1 LEU 9 22.963 0.232 -0.668 96 HG LEU 9 HG LEU 9 20.142 0.758 -0.221 97 HD11 LEU 9 HD11 LEU 9 20.969 2.780 0.912 98 HD12 LEU 9 HD12 LEU 9 20.239 3.198 -0.638 99 HD13 LEU 9 HD13 LEU 9 21.994 3.148 -0.475 100 HD21 LEU 9 HD21 LEU 9 21.324 0.064 -2.349 101 HD22 LEU 9 HD22 LEU 9 22.000 1.691 -2.428 102 HD23 LEU 9 HD23 LEU 9 20.256 1.456 -2.533 103 H SER 10 HN SER 10 19.294 -1.167 1.204 104 HA SER 10 HA SER 10 19.315 -0.073 3.944 105 HB2 SER 10 HB2 SER 10 17.456 0.650 1.684 106 HB3 SER 10 HB1 SER 10 17.000 0.869 3.371 107 HG SER 10 HG SER 10 17.964 2.746 2.777 108 H HIS 11 HN HIS 11 19.395 -2.802 3.024 109 HA HIS 11 HA HIS 11 16.813 -3.994 3.102 110 HB2 HIS 11 HB2 HIS 11 17.988 -6.090 3.301 111 HB3 HIS 11 HB1 HIS 11 18.885 -5.067 2.178 112 HD2 HIS 11 HD2 HIS 11 20.270 -3.304 4.828 113 HE1 HIS 11 HE1 HIS 11 22.166 -7.020 5.479 114 HE2 HIS 11 HE2 HIS 11 22.235 -4.541 6.026 115 H LYS 12 HN LYS 12 18.733 -2.570 5.503 116 HA LYS 12 HA LYS 12 16.886 -3.431 7.572 117 HB2 LYS 12 HB2 LYS 12 18.681 -5.204 7.491 118 HB3 LYS 12 HB1 LYS 12 19.840 -3.955 7.948 119 HG2 LYS 12 HG2 LYS 12 18.575 -3.496 9.999 120 HG3 LYS 12 HG1 LYS 12 17.369 -4.699 9.540 121 HD2 LYS 12 HD2 LYS 12 20.062 -5.801 9.441 122 HD3 LYS 12 HD1 LYS 12 19.680 -5.168 11.043 123 HE2 LYS 12 HE2 LYS 12 18.995 -7.540 10.815 124 HE3 LYS 12 HE1 LYS 12 17.608 -6.486 11.089 125 HZ1 LYS 12 HZ1 LYS 12 17.502 -8.224 9.216 126 HZ2 LYS 12 HZ2 LYS 12 18.467 -7.130 8.347 127 HZ3 LYS 12 HZ3 LYS 12 16.934 -6.657 8.905 128 H GLY 13 HN GLY 13 16.509 -1.093 7.289 129 HA2 GLY 13 HA2 GLY 13 17.974 0.406 9.269 130 HA3 GLY 13 HA1 GLY 13 18.236 0.991 7.630 131 HA PRO 14 HA PRO 14 14.470 3.225 7.206 132 HB2 PRO 14 HB2 PRO 14 13.158 0.940 5.780 133 HB3 PRO 14 HB1 PRO 14 13.240 2.654 5.325 134 HG2 PRO 14 HG2 PRO 14 14.782 0.852 4.141 135 HG3 PRO 14 HG1 PRO 14 15.385 2.474 4.519 136 HD2 PRO 14 HD2 PRO 14 16.021 -0.120 5.842 137 HD3 PRO 14 HD1 PRO 14 17.023 1.339 5.671 138 H MET 15 HN MET 15 13.516 -0.192 7.628 139 HA MET 15 HA MET 15 12.079 -1.224 9.066 140 HB2 MET 15 HB2 MET 15 12.789 1.129 10.831 141 HB3 MET 15 HB1 MET 15 11.965 -0.328 11.376 142 HG2 MET 15 HG2 MET 15 14.205 -1.285 10.002 143 HG3 MET 15 HG1 MET 15 14.804 0.115 10.888 144 HE1 MET 15 HE1 MET 15 12.965 -3.745 12.248 145 HE2 MET 15 HE2 MET 15 12.584 -2.758 10.839 146 HE3 MET 15 HE3 MET 15 11.772 -2.444 12.371 147 HA PRO 16 HA PRO 16 7.976 0.315 8.274 148 HB2 PRO 16 HB2 PRO 16 7.410 -0.402 11.125 149 HB3 PRO 16 HB1 PRO 16 6.487 -0.800 9.664 150 HG2 PRO 16 HG2 PRO 16 8.038 -2.582 10.894 151 HG3 PRO 16 HG1 PRO 16 7.843 -2.559 9.133 152 HD2 PRO 16 HD2 PRO 16 10.189 -1.791 10.764 153 HD3 PRO 16 HD1 PRO 16 10.106 -2.308 9.065 154 H PHE 17 HN PHE 17 9.448 1.086 11.394 155 HA PHE 17 HA PHE 17 7.919 3.391 11.973 156 HB2 PHE 17 HB2 PHE 17 10.660 3.362 13.009 157 HB3 PHE 17 HB1 PHE 17 9.129 3.405 13.880 158 HD1 PHE 17 HD1 PHE 17 7.717 1.031 13.165 159 HD2 PHE 17 HD2 PHE 17 11.947 1.546 13.708 160 HE1 PHE 17 HE1 PHE 17 7.945 -1.383 13.680 161 HE2 PHE 17 HE2 PHE 17 12.175 -0.867 14.222 162 HZ PHE 17 HZ PHE 17 10.174 -2.333 14.209 Start of MODEL 66 1 H1 LYS 1 HT1 LYS 1 14.070 5.222 -15.059 2 H2 LYS 1 HT2 LYS 1 15.045 5.631 -13.730 3 H3 LYS 1 HT3 LYS 1 14.794 6.753 -14.981 4 HA LYS 1 HA LYS 1 13.450 6.829 -12.716 5 HB2 LYS 1 HB2 LYS 1 13.390 8.148 -15.089 6 HB3 LYS 1 HB1 LYS 1 11.798 7.397 -15.117 7 HG2 LYS 1 HG2 LYS 1 12.893 9.084 -12.841 8 HG3 LYS 1 HG1 LYS 1 11.753 9.649 -14.054 9 HD2 LYS 1 HD2 LYS 1 11.266 7.374 -12.102 10 HD3 LYS 1 HD1 LYS 1 10.588 8.992 -11.978 11 HE2 LYS 1 HE2 LYS 1 9.903 6.794 -13.896 12 HE3 LYS 1 HE1 LYS 1 8.835 7.884 -13.016 13 HZ1 LYS 1 HZ1 LYS 1 9.375 9.654 -14.465 14 HZ2 LYS 1 HZ2 LYS 1 9.022 8.317 -15.451 15 HZ3 LYS 1 HZ3 LYS 1 10.635 8.783 -15.192 16 H PHE 2 HN PHE 2 12.573 5.099 -11.693 17 HA PHE 2 HA PHE 2 10.105 4.010 -12.734 18 HB2 PHE 2 HB2 PHE 2 11.612 1.703 -12.005 19 HB3 PHE 2 HB1 PHE 2 10.895 2.088 -13.569 20 HD1 PHE 2 HD1 PHE 2 13.945 2.377 -11.491 21 HD2 PHE 2 HD2 PHE 2 12.215 3.002 -15.371 22 HE1 PHE 2 HE1 PHE 2 16.206 2.750 -12.438 23 HE2 PHE 2 HE2 PHE 2 14.476 3.374 -16.319 24 HZ PHE 2 HZ PHE 2 16.472 3.248 -14.853 25 H ARG 3 HN ARG 3 12.540 2.794 -10.431 26 HA ARG 3 HA ARG 3 10.716 3.451 -8.216 27 HB2 ARG 3 HB2 ARG 3 12.064 0.760 -8.535 28 HB3 ARG 3 HB1 ARG 3 10.961 1.248 -7.247 29 HG2 ARG 3 HG2 ARG 3 9.155 1.552 -8.895 30 HG3 ARG 3 HG1 ARG 3 10.252 1.075 -10.190 31 HD2 ARG 3 HD2 ARG 3 9.863 -0.746 -7.836 32 HD3 ARG 3 HD1 ARG 3 8.656 -0.715 -9.119 33 HE ARG 3 HE ARG 3 11.217 -0.974 -10.281 34 HH11 ARG 3 HH21 ARG 3 8.942 -2.698 -8.323 35 HH12 ARG 3 HH22 ARG 3 9.448 -4.261 -8.870 36 HH21 ARG 3 HH11 ARG 3 11.883 -3.020 -11.004 37 HH22 ARG 3 HH12 ARG 3 11.113 -4.444 -10.388 38 H ARG 4 HN ARG 4 13.938 2.566 -9.326 39 HA ARG 4 HA ARG 4 16.022 2.847 -8.385 40 HB2 ARG 4 HB2 ARG 4 14.583 5.311 -7.397 41 HB3 ARG 4 HB1 ARG 4 16.326 5.069 -7.267 42 HG2 ARG 4 HG2 ARG 4 16.603 5.729 -9.399 43 HG3 ARG 4 HG1 ARG 4 15.507 4.464 -9.955 44 HD2 ARG 4 HD2 ARG 4 14.733 7.220 -8.987 45 HD3 ARG 4 HD1 ARG 4 14.635 6.621 -10.639 46 HE ARG 4 HE ARG 4 13.130 4.903 -9.008 47 HH11 ARG 4 HH21 ARG 4 13.162 8.182 -10.113 48 HH12 ARG 4 HH22 ARG 4 11.441 8.366 -10.047 49 HH21 ARG 4 HH11 ARG 4 10.873 5.137 -8.920 50 HH22 ARG 4 HH12 ARG 4 10.145 6.641 -9.373 51 H GLN 5 HN GLN 5 13.650 1.689 -6.681 52 HA GLN 5 HA GLN 5 13.960 2.175 -4.001 53 HB2 GLN 5 HB2 GLN 5 13.341 -0.241 -3.650 54 HB3 GLN 5 HB1 GLN 5 12.264 0.646 -4.724 55 HG2 GLN 5 HG2 GLN 5 14.133 -0.335 -6.494 56 HG3 GLN 5 HG1 GLN 5 14.040 -1.631 -5.306 57 HE21 GLN 5 HE21 GLN 5 12.961 -1.484 -8.147 58 HE22 GLN 5 HE22 GLN 5 11.308 -1.845 -7.993 59 H ARG 6 HN ARG 6 15.572 -0.638 -5.513 60 HA ARG 6 HA ARG 6 17.456 -1.776 -4.811 61 HB2 ARG 6 HB2 ARG 6 18.158 1.018 -5.477 62 HB3 ARG 6 HB1 ARG 6 19.382 0.147 -4.563 63 HG2 ARG 6 HG2 ARG 6 19.836 -0.199 -6.903 64 HG3 ARG 6 HG1 ARG 6 19.224 -1.717 -6.257 65 HD2 ARG 6 HD2 ARG 6 17.977 -1.491 -8.216 66 HD3 ARG 6 HD1 ARG 6 16.890 -0.785 -7.026 67 HE ARG 6 HE ARG 6 18.277 1.373 -7.858 68 HH11 ARG 6 HH21 ARG 6 16.731 -1.231 -9.533 69 HH12 ARG 6 HH22 ARG 6 16.353 -0.287 -10.934 70 HH21 ARG 6 HH11 ARG 6 17.785 2.616 -9.693 71 HH22 ARG 6 HH12 ARG 6 16.948 1.890 -11.026 72 HA PRO 7 HA PRO 7 17.076 -0.557 -0.349 73 HB2 PRO 7 HB2 PRO 7 15.887 -2.802 0.576 74 HB3 PRO 7 HB1 PRO 7 14.963 -1.493 -0.188 75 HG2 PRO 7 HG2 PRO 7 15.828 -4.103 -1.318 76 HG3 PRO 7 HG1 PRO 7 14.307 -3.222 -1.539 77 HD2 PRO 7 HD2 PRO 7 16.395 -3.220 -3.362 78 HD3 PRO 7 HD1 PRO 7 15.144 -1.961 -3.262 79 H ARG 8 HN ARG 8 18.827 -2.632 -2.188 80 HA ARG 8 HA ARG 8 19.934 -4.551 -0.521 81 HB2 ARG 8 HB2 ARG 8 21.602 -2.969 -2.468 82 HB3 ARG 8 HB1 ARG 8 21.732 -4.675 -2.048 83 HG2 ARG 8 HG2 ARG 8 19.558 -3.334 -3.675 84 HG3 ARG 8 HG1 ARG 8 20.683 -4.583 -4.203 85 HD2 ARG 8 HD2 ARG 8 18.348 -4.850 -2.316 86 HD3 ARG 8 HD1 ARG 8 18.670 -5.750 -3.794 87 HE ARG 8 HE ARG 8 20.749 -6.177 -1.898 88 HH11 ARG 8 HH21 ARG 8 17.455 -6.953 -2.617 89 HH12 ARG 8 HH22 ARG 8 17.496 -8.482 -1.806 90 HH21 ARG 8 HH11 ARG 8 20.811 -8.181 -0.837 91 HH22 ARG 8 HH12 ARG 8 19.395 -9.178 -0.798 92 H LEU 9 HN LEU 9 20.459 -1.105 -0.614 93 HA LEU 9 HA LEU 9 22.701 -1.289 1.264 94 HB2 LEU 9 HB2 LEU 9 22.553 1.297 0.963 95 HB3 LEU 9 HB1 LEU 9 23.181 0.315 -0.359 96 HG LEU 9 HG LEU 9 20.237 0.707 -0.314 97 HD11 LEU 9 HD11 LEU 9 20.662 2.947 -1.550 98 HD12 LEU 9 HD12 LEU 9 22.224 2.938 -0.730 99 HD13 LEU 9 HD13 LEU 9 20.732 2.953 0.213 100 HD21 LEU 9 HD21 LEU 9 21.382 -0.538 -2.114 101 HD22 LEU 9 HD22 LEU 9 22.370 0.880 -2.472 102 HD23 LEU 9 HD23 LEU 9 20.630 0.925 -2.750 103 H SER 10 HN SER 10 19.405 -1.268 1.441 104 HA SER 10 HA SER 10 19.485 -0.174 4.172 105 HB2 SER 10 HB2 SER 10 18.224 1.108 2.001 106 HB3 SER 10 HB1 SER 10 16.935 0.379 2.954 107 HG SER 10 HG SER 10 18.788 2.356 3.626 108 H HIS 11 HN HIS 11 19.367 -2.878 2.816 109 HA HIS 11 HA HIS 11 16.891 -4.098 3.046 110 HB2 HIS 11 HB2 HIS 11 18.076 -6.177 3.244 111 HB3 HIS 11 HB1 HIS 11 19.016 -5.133 2.179 112 HD2 HIS 11 HD2 HIS 11 20.322 -3.395 4.861 113 HE1 HIS 11 HE1 HIS 11 22.134 -7.133 5.618 114 HE2 HIS 11 HE2 HIS 11 22.217 -4.650 6.146 115 H LYS 12 HN LYS 12 18.781 -2.699 5.478 116 HA LYS 12 HA LYS 12 16.871 -3.218 7.512 117 HB2 LYS 12 HB2 LYS 12 18.010 -5.449 7.373 118 HB3 LYS 12 HB1 LYS 12 19.518 -4.656 7.809 119 HG2 LYS 12 HG2 LYS 12 18.158 -3.749 9.858 120 HG3 LYS 12 HG1 LYS 12 17.043 -5.060 9.473 121 HD2 LYS 12 HD2 LYS 12 18.445 -6.246 10.840 122 HD3 LYS 12 HD1 LYS 12 19.369 -6.413 9.346 123 HE2 LYS 12 HE2 LYS 12 19.843 -4.513 11.641 124 HE3 LYS 12 HE1 LYS 12 20.972 -5.651 10.905 125 HZ1 LYS 12 HZ1 LYS 12 19.830 -3.569 9.202 126 HZ2 LYS 12 HZ2 LYS 12 21.372 -4.281 9.159 127 HZ3 LYS 12 HZ3 LYS 12 21.010 -3.099 10.325 128 H GLY 13 HN GLY 13 17.008 -0.994 7.796 129 HA2 GLY 13 HA2 GLY 13 19.246 -0.090 9.421 130 HA3 GLY 13 HA1 GLY 13 19.052 0.744 7.883 131 HA PRO 14 HA PRO 14 14.906 1.351 10.556 132 HB2 PRO 14 HB2 PRO 14 16.378 1.176 13.158 133 HB3 PRO 14 HB1 PRO 14 14.706 0.718 12.774 134 HG2 PRO 14 HG2 PRO 14 16.597 -1.121 13.050 135 HG3 PRO 14 HG1 PRO 14 15.331 -1.278 11.820 136 HD2 PRO 14 HD2 PRO 14 18.211 -0.573 11.473 137 HD3 PRO 14 HD1 PRO 14 17.115 -1.429 10.364 138 H MET 15 HN MET 15 17.924 2.370 12.181 139 HA MET 15 HA MET 15 17.161 4.962 12.820 140 HB2 MET 15 HB2 MET 15 19.948 4.918 12.054 141 HB3 MET 15 HB1 MET 15 19.240 5.056 13.662 142 HG2 MET 15 HG2 MET 15 20.607 3.067 13.624 143 HG3 MET 15 HG1 MET 15 18.921 2.558 13.658 144 HE1 MET 15 HE1 MET 15 21.097 0.555 12.905 145 HE2 MET 15 HE2 MET 15 22.165 1.840 12.347 146 HE3 MET 15 HE3 MET 15 21.708 0.544 11.244 147 HA PRO 16 HA PRO 16 17.130 7.578 9.273 148 HB2 PRO 16 HB2 PRO 16 19.752 8.791 10.039 149 HB3 PRO 16 HB1 PRO 16 18.213 9.585 9.655 150 HG2 PRO 16 HG2 PRO 16 19.087 9.372 12.156 151 HG3 PRO 16 HG1 PRO 16 17.365 9.251 11.757 152 HD2 PRO 16 HD2 PRO 16 19.268 7.104 12.552 153 HD3 PRO 16 HD1 PRO 16 17.513 7.215 12.809 154 H PHE 17 HN PHE 17 20.323 6.219 9.974 155 HA PHE 17 HA PHE 17 21.328 6.386 7.321 156 HB2 PHE 17 HB2 PHE 17 22.464 4.239 8.912 157 HB3 PHE 17 HB1 PHE 17 23.229 5.705 8.302 158 HD1 PHE 17 HD1 PHE 17 22.084 7.931 9.519 159 HD2 PHE 17 HD2 PHE 17 22.584 4.021 11.230 160 HE1 PHE 17 HE1 PHE 17 22.013 8.915 11.793 161 HE2 PHE 17 HE2 PHE 17 22.513 5.006 13.502 162 HZ PHE 17 HZ PHE 17 22.228 7.453 13.785 Start of MODEL 67 1 H1 LYS 1 HT1 LYS 1 8.510 -0.707 -12.406 2 H2 LYS 1 HT2 LYS 1 9.864 -0.421 -11.421 3 H3 LYS 1 HT3 LYS 1 9.504 0.635 -12.703 4 HA LYS 1 HA LYS 1 8.808 1.737 -10.764 5 HB2 LYS 1 HB2 LYS 1 7.128 1.201 -12.838 6 HB3 LYS 1 HB1 LYS 1 6.176 0.576 -11.494 7 HG2 LYS 1 HG2 LYS 1 7.383 3.360 -11.628 8 HG3 LYS 1 HG1 LYS 1 5.695 2.976 -11.949 9 HD2 LYS 1 HD2 LYS 1 7.129 2.465 -9.322 10 HD3 LYS 1 HD1 LYS 1 6.019 3.797 -9.633 11 HE2 LYS 1 HE2 LYS 1 4.410 1.809 -10.388 12 HE3 LYS 1 HE1 LYS 1 5.436 0.886 -9.291 13 HZ1 LYS 1 HZ1 LYS 1 4.326 1.748 -7.603 14 HZ2 LYS 1 HZ2 LYS 1 3.369 2.673 -8.659 15 HZ3 LYS 1 HZ3 LYS 1 4.824 3.305 -8.051 16 H PHE 2 HN PHE 2 9.287 1.050 -8.737 17 HA PHE 2 HA PHE 2 7.323 -0.529 -7.328 18 HB2 PHE 2 HB2 PHE 2 9.795 -1.790 -6.671 19 HB3 PHE 2 HB1 PHE 2 8.352 -2.517 -7.380 20 HD1 PHE 2 HD1 PHE 2 11.587 -0.876 -8.129 21 HD2 PHE 2 HD2 PHE 2 8.189 -2.946 -9.747 22 HE1 PHE 2 HE1 PHE 2 12.778 -1.143 -10.288 23 HE2 PHE 2 HE2 PHE 2 9.379 -3.212 -11.907 24 HZ PHE 2 HZ PHE 2 11.674 -2.310 -12.176 25 H ARG 3 HN ARG 3 10.797 0.076 -6.809 26 HA ARG 3 HA ARG 3 10.106 1.949 -4.643 27 HB2 ARG 3 HB2 ARG 3 12.134 -0.279 -4.351 28 HB3 ARG 3 HB1 ARG 3 11.655 0.887 -3.118 29 HG2 ARG 3 HG2 ARG 3 9.355 0.007 -3.163 30 HG3 ARG 3 HG1 ARG 3 9.819 -1.153 -4.408 31 HD2 ARG 3 HD2 ARG 3 11.369 -1.065 -1.843 32 HD3 ARG 3 HD1 ARG 3 9.806 -1.879 -1.875 33 HE ARG 3 HE ARG 3 11.324 -2.788 -4.066 34 HH11 ARG 3 HH21 ARG 3 11.285 -2.863 -0.605 35 HH12 ARG 3 HH22 ARG 3 12.083 -4.396 -0.494 36 HH21 ARG 3 HH11 ARG 3 12.370 -4.798 -3.925 37 HH22 ARG 3 HH12 ARG 3 12.697 -5.491 -2.372 38 H ARG 4 HN ARG 4 12.496 0.655 -6.883 39 HA ARG 4 HA ARG 4 14.451 1.533 -7.725 40 HB2 ARG 4 HB2 ARG 4 12.752 4.014 -7.435 41 HB3 ARG 4 HB1 ARG 4 14.288 3.970 -8.302 42 HG2 ARG 4 HG2 ARG 4 13.262 3.137 -10.120 43 HG3 ARG 4 HG1 ARG 4 12.676 1.762 -9.182 44 HD2 ARG 4 HD2 ARG 4 11.351 4.467 -9.430 45 HD3 ARG 4 HD1 ARG 4 10.779 2.951 -10.117 46 HE ARG 4 HE ARG 4 11.049 2.598 -7.344 47 HH11 ARG 4 HH21 ARG 4 9.197 4.412 -9.637 48 HH12 ARG 4 HH22 ARG 4 7.793 4.512 -8.629 49 HH21 ARG 4 HH11 ARG 4 9.212 2.727 -6.017 50 HH22 ARG 4 HH12 ARG 4 7.801 3.559 -6.580 51 H GLN 5 HN GLN 5 13.846 1.650 -4.646 52 HA GLN 5 HA GLN 5 15.803 3.692 -3.871 53 HB2 GLN 5 HB2 GLN 5 14.993 3.472 -1.676 54 HB3 GLN 5 HB1 GLN 5 13.550 3.269 -2.670 55 HG2 GLN 5 HG2 GLN 5 14.125 0.736 -2.599 56 HG3 GLN 5 HG1 GLN 5 15.155 1.163 -1.233 57 HE21 GLN 5 HE21 GLN 5 12.894 3.442 -0.898 58 HE22 GLN 5 HE22 GLN 5 11.736 2.619 0.032 59 H ARG 6 HN ARG 6 15.922 0.604 -4.935 60 HA ARG 6 HA ARG 6 17.321 -1.207 -4.599 61 HB2 ARG 6 HB2 ARG 6 18.929 1.275 -4.674 62 HB3 ARG 6 HB1 ARG 6 19.765 -0.148 -4.055 63 HG2 ARG 6 HG2 ARG 6 20.034 0.028 -6.498 64 HG3 ARG 6 HG1 ARG 6 19.117 -1.416 -6.071 65 HD2 ARG 6 HD2 ARG 6 17.419 0.937 -6.444 66 HD3 ARG 6 HD1 ARG 6 18.322 0.512 -7.893 67 HE ARG 6 HE ARG 6 16.263 -1.095 -6.592 68 HH11 ARG 6 HH21 ARG 6 18.842 -0.882 -8.889 69 HH12 ARG 6 HH22 ARG 6 18.308 -2.242 -9.818 70 HH21 ARG 6 HH11 ARG 6 15.555 -2.874 -7.809 71 HH22 ARG 6 HH12 ARG 6 16.450 -3.370 -9.206 72 HA PRO 7 HA PRO 7 16.836 -0.993 0.039 73 HB2 PRO 7 HB2 PRO 7 16.126 -3.831 -0.494 74 HB3 PRO 7 HB1 PRO 7 15.289 -2.627 0.503 75 HG2 PRO 7 HG2 PRO 7 14.336 -3.397 -1.868 76 HG3 PRO 7 HG1 PRO 7 14.162 -1.733 -1.281 77 HD2 PRO 7 HD2 PRO 7 16.023 -2.813 -3.361 78 HD3 PRO 7 HD1 PRO 7 15.227 -1.225 -3.272 79 H ARG 8 HN ARG 8 18.689 -2.801 -2.210 80 HA ARG 8 HA ARG 8 20.099 -4.634 -0.716 81 HB2 ARG 8 HB2 ARG 8 21.090 -2.782 -2.890 82 HB3 ARG 8 HB1 ARG 8 22.019 -4.145 -2.264 83 HG2 ARG 8 HG2 ARG 8 20.862 -5.589 -3.545 84 HG3 ARG 8 HG1 ARG 8 19.333 -5.001 -2.893 85 HD2 ARG 8 HD2 ARG 8 19.614 -4.741 -5.403 86 HD3 ARG 8 HD1 ARG 8 19.192 -3.268 -4.535 87 HE ARG 8 HE ARG 8 21.922 -3.217 -4.604 88 HH11 ARG 8 HH21 ARG 8 19.412 -3.604 -6.956 89 HH12 ARG 8 HH22 ARG 8 20.316 -2.874 -8.239 90 HH21 ARG 8 HH11 ARG 8 23.112 -2.260 -6.284 91 HH22 ARG 8 HH12 ARG 8 22.408 -2.112 -7.859 92 H LEU 9 HN LEU 9 20.318 -1.146 -0.645 93 HA LEU 9 HA LEU 9 22.604 -1.295 1.213 94 HB2 LEU 9 HB2 LEU 9 22.693 1.196 0.853 95 HB3 LEU 9 HB1 LEU 9 22.987 0.238 -0.599 96 HG LEU 9 HG LEU 9 20.154 0.714 -0.282 97 HD11 LEU 9 HD11 LEU 9 20.252 3.186 -0.695 98 HD12 LEU 9 HD12 LEU 9 21.972 3.141 -0.305 99 HD13 LEU 9 HD13 LEU 9 20.776 2.730 0.926 100 HD21 LEU 9 HD21 LEU 9 20.403 1.552 -2.567 101 HD22 LEU 9 HD22 LEU 9 21.379 0.097 -2.369 102 HD23 LEU 9 HD23 LEU 9 22.148 1.684 -2.354 103 H SER 10 HN SER 10 19.293 -1.209 1.264 104 HA SER 10 HA SER 10 19.293 -0.066 3.981 105 HB2 SER 10 HB2 SER 10 17.455 0.630 1.701 106 HB3 SER 10 HB1 SER 10 16.959 0.837 3.378 107 HG SER 10 HG SER 10 19.277 1.934 2.149 108 H HIS 11 HN HIS 11 19.344 -2.810 2.955 109 HA HIS 11 HA HIS 11 16.766 -3.989 3.145 110 HB2 HIS 11 HB2 HIS 11 17.951 -6.095 3.266 111 HB3 HIS 11 HB1 HIS 11 18.765 -5.060 2.093 112 HD2 HIS 11 HD2 HIS 11 20.708 -3.317 4.027 113 HE1 HIS 11 HE1 HIS 11 21.986 -7.017 5.609 114 HE2 HIS 11 HE2 HIS 11 22.553 -4.549 5.404 115 H LYS 12 HN LYS 12 18.786 -2.600 5.470 116 HA LYS 12 HA LYS 12 17.173 -3.796 7.623 117 HB2 LYS 12 HB2 LYS 12 20.162 -3.770 7.390 118 HB3 LYS 12 HB1 LYS 12 19.413 -3.662 8.983 119 HG2 LYS 12 HG2 LYS 12 18.382 -5.753 7.119 120 HG3 LYS 12 HG1 LYS 12 19.964 -6.024 7.852 121 HD2 LYS 12 HD2 LYS 12 19.104 -6.090 10.015 122 HD3 LYS 12 HD1 LYS 12 17.684 -5.135 9.588 123 HE2 LYS 12 HE2 LYS 12 17.238 -7.604 9.990 124 HE3 LYS 12 HE1 LYS 12 16.680 -6.986 8.435 125 HZ1 LYS 12 HZ1 LYS 12 18.787 -8.879 9.025 126 HZ2 LYS 12 HZ2 LYS 12 19.186 -7.714 7.853 127 HZ3 LYS 12 HZ3 LYS 12 17.831 -8.716 7.634 128 H GLY 13 HN GLY 13 17.462 -1.149 6.100 129 HA2 GLY 13 HA2 GLY 13 17.439 0.543 8.509 130 HA3 GLY 13 HA1 GLY 13 18.450 1.015 7.147 131 HA PRO 14 HA PRO 14 13.815 1.174 5.628 132 HB2 PRO 14 HB2 PRO 14 12.412 1.346 8.240 133 HB3 PRO 14 HB1 PRO 14 11.999 0.415 6.790 134 HG2 PRO 14 HG2 PRO 14 12.956 -0.770 8.967 135 HG3 PRO 14 HG1 PRO 14 13.397 -1.315 7.338 136 HD2 PRO 14 HD2 PRO 14 15.009 0.340 9.262 137 HD3 PRO 14 HD1 PRO 14 15.539 -0.980 8.192 138 H MET 15 HN MET 15 13.488 2.737 8.813 139 HA MET 15 HA MET 15 13.199 4.909 9.433 140 HB2 MET 15 HB2 MET 15 15.179 5.287 7.183 141 HB3 MET 15 HB1 MET 15 14.732 6.555 8.316 142 HG2 MET 15 HG2 MET 15 16.579 5.721 9.427 143 HG3 MET 15 HG1 MET 15 15.348 4.664 10.108 144 HE1 MET 15 HE1 MET 15 17.678 5.400 7.405 145 HE2 MET 15 HE2 MET 15 17.040 4.229 6.255 146 HE3 MET 15 HE3 MET 15 18.572 3.914 7.065 147 HA PRO 16 HA PRO 16 9.777 6.723 7.287 148 HB2 PRO 16 HB2 PRO 16 11.326 9.285 7.469 149 HB3 PRO 16 HB1 PRO 16 9.617 8.980 7.835 150 HG2 PRO 16 HG2 PRO 16 11.437 9.207 9.756 151 HG3 PRO 16 HG1 PRO 16 10.085 8.069 9.884 152 HD2 PRO 16 HD2 PRO 16 12.957 7.515 9.445 153 HD3 PRO 16 HD1 PRO 16 11.689 6.463 10.108 154 H PHE 17 HN PHE 17 13.008 7.794 6.278 155 HA PHE 17 HA PHE 17 12.269 8.613 3.669 156 HB2 PHE 17 HB2 PHE 17 15.008 7.700 3.863 157 HB3 PHE 17 HB1 PHE 17 14.392 9.328 3.605 158 HD1 PHE 17 HD1 PHE 17 13.015 10.140 5.919 159 HD2 PHE 17 HD2 PHE 17 16.447 7.565 5.687 160 HE1 PHE 17 HE1 PHE 17 13.623 10.740 8.245 161 HE2 PHE 17 HE2 PHE 17 17.053 8.166 8.014 162 HZ PHE 17 HZ PHE 17 15.642 9.753 9.294 Start of MODEL 68 1 H1 LYS 1 HT1 LYS 1 11.322 0.045 -12.798 2 H2 LYS 1 HT2 LYS 1 11.762 1.235 -13.927 3 H3 LYS 1 HT3 LYS 1 10.342 0.329 -14.151 4 HA LYS 1 HA LYS 1 10.873 2.536 -12.295 5 HB2 LYS 1 HB2 LYS 1 9.485 2.338 -14.626 6 HB3 LYS 1 HB1 LYS 1 8.207 1.980 -13.470 7 HG2 LYS 1 HG2 LYS 1 10.016 4.416 -13.366 8 HG3 LYS 1 HG1 LYS 1 8.363 4.413 -13.970 9 HD2 LYS 1 HD2 LYS 1 9.191 3.666 -11.146 10 HD3 LYS 1 HD1 LYS 1 8.474 5.201 -11.624 11 HE2 LYS 1 HE2 LYS 1 6.610 3.599 -12.658 12 HE3 LYS 1 HE1 LYS 1 7.207 2.503 -11.413 13 HZ1 LYS 1 HZ1 LYS 1 7.004 4.652 -9.955 14 HZ2 LYS 1 HZ2 LYS 1 5.658 3.655 -10.236 15 HZ3 LYS 1 HZ3 LYS 1 5.859 5.086 -11.128 16 H PHE 2 HN PHE 2 10.845 1.816 -10.223 17 HA PHE 2 HA PHE 2 8.365 0.761 -9.184 18 HB2 PHE 2 HB2 PHE 2 10.337 -1.011 -8.135 19 HB3 PHE 2 HB1 PHE 2 8.903 -1.407 -9.081 20 HD1 PHE 2 HD1 PHE 2 12.504 -0.556 -9.271 21 HD2 PHE 2 HD2 PHE 2 9.037 -1.871 -11.439 22 HE1 PHE 2 HE1 PHE 2 13.940 -1.154 -11.203 23 HE2 PHE 2 HE2 PHE 2 10.473 -2.468 -13.371 24 HZ PHE 2 HZ PHE 2 12.923 -2.110 -13.253 25 H ARG 3 HN ARG 3 11.735 0.552 -8.050 26 HA ARG 3 HA ARG 3 11.040 2.432 -5.868 27 HB2 ARG 3 HB2 ARG 3 12.860 0.019 -5.726 28 HB3 ARG 3 HB1 ARG 3 12.525 1.133 -4.403 29 HG2 ARG 3 HG2 ARG 3 10.397 -0.470 -5.852 30 HG3 ARG 3 HG1 ARG 3 11.143 -0.976 -4.337 31 HD2 ARG 3 HD2 ARG 3 9.470 0.177 -3.338 32 HD3 ARG 3 HD1 ARG 3 10.377 1.620 -3.775 33 HE ARG 3 HE ARG 3 8.771 0.874 -5.968 34 HH11 ARG 3 HH21 ARG 3 8.525 2.050 -2.721 35 HH12 ARG 3 HH22 ARG 3 7.047 2.905 -2.997 36 HH21 ARG 3 HH11 ARG 3 6.831 1.995 -6.336 37 HH22 ARG 3 HH12 ARG 3 6.087 2.875 -5.043 38 H ARG 4 HN ARG 4 13.646 1.081 -7.864 39 HA ARG 4 HA ARG 4 15.656 1.956 -8.557 40 HB2 ARG 4 HB2 ARG 4 13.892 4.368 -8.329 41 HB3 ARG 4 HB1 ARG 4 15.597 4.558 -8.726 42 HG2 ARG 4 HG2 ARG 4 14.130 4.365 -10.745 43 HG3 ARG 4 HG1 ARG 4 15.358 3.103 -10.662 44 HD2 ARG 4 HD2 ARG 4 13.025 2.305 -11.254 45 HD3 ARG 4 HD1 ARG 4 13.768 1.498 -9.877 46 HE ARG 4 HE ARG 4 12.130 2.413 -8.535 47 HH11 ARG 4 HH21 ARG 4 12.338 4.128 -11.529 48 HH12 ARG 4 HH22 ARG 4 10.947 5.110 -11.221 49 HH21 ARG 4 HH11 ARG 4 10.301 3.696 -8.123 50 HH22 ARG 4 HH12 ARG 4 9.794 4.868 -9.293 51 H GLN 5 HN GLN 5 14.641 2.160 -5.487 52 HA GLN 5 HA GLN 5 16.741 3.926 -4.498 53 HB2 GLN 5 HB2 GLN 5 15.702 3.716 -2.367 54 HB3 GLN 5 HB1 GLN 5 14.389 3.841 -3.535 55 HG2 GLN 5 HG2 GLN 5 13.613 1.989 -2.447 56 HG3 GLN 5 HG1 GLN 5 14.729 1.157 -3.529 57 HE21 GLN 5 HE21 GLN 5 17.062 2.423 -1.978 58 HE22 GLN 5 HE22 GLN 5 17.184 1.474 -0.575 59 H ARG 6 HN ARG 6 16.208 0.595 -5.125 60 HA ARG 6 HA ARG 6 17.470 -1.289 -4.756 61 HB2 ARG 6 HB2 ARG 6 19.434 0.938 -4.829 62 HB3 ARG 6 HB1 ARG 6 19.999 -0.578 -4.135 63 HG2 ARG 6 HG2 ARG 6 20.453 -0.566 -6.530 64 HG3 ARG 6 HG1 ARG 6 19.217 -1.772 -6.182 65 HD2 ARG 6 HD2 ARG 6 18.566 -0.469 -8.143 66 HD3 ARG 6 HD1 ARG 6 17.466 -0.121 -6.813 67 HE ARG 6 HE ARG 6 19.277 1.840 -6.522 68 HH11 ARG 6 HH21 ARG 6 17.652 0.573 -9.303 69 HH12 ARG 6 HH22 ARG 6 17.664 2.075 -10.164 70 HH21 ARG 6 HH11 ARG 6 19.297 3.812 -7.646 71 HH22 ARG 6 HH12 ARG 6 18.595 3.909 -9.227 72 HA PRO 7 HA PRO 7 16.794 -0.788 -0.175 73 HB2 PRO 7 HB2 PRO 7 15.952 -3.611 -0.583 74 HB3 PRO 7 HB1 PRO 7 15.138 -2.308 0.302 75 HG2 PRO 7 HG2 PRO 7 14.262 -3.166 -2.070 76 HG3 PRO 7 HG1 PRO 7 14.148 -1.466 -1.583 77 HD2 PRO 7 HD2 PRO 7 16.040 -2.751 -3.509 78 HD3 PRO 7 HD1 PRO 7 15.337 -1.117 -3.535 79 H ARG 8 HN ARG 8 18.692 -2.726 -2.226 80 HA ARG 8 HA ARG 8 19.923 -4.586 -0.603 81 HB2 ARG 8 HB2 ARG 8 21.502 -2.876 -2.519 82 HB3 ARG 8 HB1 ARG 8 21.728 -4.580 -2.129 83 HG2 ARG 8 HG2 ARG 8 19.476 -3.335 -3.728 84 HG3 ARG 8 HG1 ARG 8 20.670 -4.507 -4.283 85 HD2 ARG 8 HD2 ARG 8 18.359 -4.944 -2.396 86 HD3 ARG 8 HD1 ARG 8 18.729 -5.796 -3.892 87 HE ARG 8 HE ARG 8 20.832 -6.138 -2.002 88 HH11 ARG 8 HH21 ARG 8 17.591 -7.093 -2.754 89 HH12 ARG 8 HH22 ARG 8 17.715 -8.627 -1.961 90 HH21 ARG 8 HH11 ARG 8 20.999 -8.146 -0.957 91 HH22 ARG 8 HH12 ARG 8 19.642 -9.223 -0.944 92 H LEU 9 HN LEU 9 20.414 -1.104 -0.722 93 HA LEU 9 HA LEU 9 22.574 -1.267 1.249 94 HB2 LEU 9 HB2 LEU 9 22.514 1.286 0.938 95 HB3 LEU 9 HB1 LEU 9 23.061 0.315 -0.429 96 HG LEU 9 HG LEU 9 20.149 0.713 -0.364 97 HD11 LEU 9 HD11 LEU 9 20.721 2.893 0.515 98 HD12 LEU 9 HD12 LEU 9 20.356 3.084 -1.200 99 HD13 LEU 9 HD13 LEU 9 22.032 3.070 -0.651 100 HD21 LEU 9 HD21 LEU 9 20.567 1.225 -2.747 101 HD22 LEU 9 HD22 LEU 9 21.388 -0.261 -2.268 102 HD23 LEU 9 HD23 LEU 9 22.303 1.237 -2.440 103 H SER 10 HN SER 10 19.264 -1.212 1.269 104 HA SER 10 HA SER 10 19.210 -0.025 3.974 105 HB2 SER 10 HB2 SER 10 17.569 1.414 3.430 106 HB3 SER 10 HB1 SER 10 17.983 1.083 1.750 107 HG SER 10 HG SER 10 15.914 0.511 1.809 108 H HIS 11 HN HIS 11 19.367 -2.811 2.809 109 HA HIS 11 HA HIS 11 16.961 -4.199 3.126 110 HB2 HIS 11 HB2 HIS 11 18.313 -6.174 3.333 111 HB3 HIS 11 HB1 HIS 11 19.130 -5.094 2.201 112 HD2 HIS 11 HD2 HIS 11 20.334 -3.185 4.835 113 HE1 HIS 11 HE1 HIS 11 22.539 -6.713 5.555 114 HE2 HIS 11 HE2 HIS 11 22.386 -4.231 6.068 115 H LYS 12 HN LYS 12 18.577 -2.392 5.401 116 HA LYS 12 HA LYS 12 16.991 -3.515 7.560 117 HB2 LYS 12 HB2 LYS 12 19.247 -4.780 7.422 118 HB3 LYS 12 HB1 LYS 12 19.954 -3.284 8.033 119 HG2 LYS 12 HG2 LYS 12 19.473 -4.207 10.066 120 HG3 LYS 12 HG1 LYS 12 17.866 -3.555 9.745 121 HD2 LYS 12 HD2 LYS 12 17.430 -5.808 8.529 122 HD3 LYS 12 HD1 LYS 12 18.846 -6.385 9.409 123 HE2 LYS 12 HE2 LYS 12 17.302 -6.876 11.022 124 HE3 LYS 12 HE1 LYS 12 17.501 -5.172 11.427 125 HZ1 LYS 12 HZ1 LYS 12 15.378 -4.868 10.941 126 HZ2 LYS 12 HZ2 LYS 12 15.209 -6.494 10.477 127 HZ3 LYS 12 HZ3 LYS 12 15.673 -5.325 9.335 128 H GLY 13 HN GLY 13 16.216 -1.261 6.921 129 HA2 GLY 13 HA2 GLY 13 17.380 0.638 8.814 130 HA3 GLY 13 HA1 GLY 13 17.326 1.143 7.129 131 HA PRO 14 HA PRO 14 13.124 2.443 7.060 132 HB2 PRO 14 HB2 PRO 14 12.297 -0.156 5.814 133 HB3 PRO 14 HB1 PRO 14 11.886 1.503 5.333 134 HG2 PRO 14 HG2 PRO 14 13.718 0.114 4.014 135 HG3 PRO 14 HG1 PRO 14 13.914 1.850 4.309 136 HD2 PRO 14 HD2 PRO 14 15.338 -0.439 5.571 137 HD3 PRO 14 HD1 PRO 14 15.890 1.229 5.307 138 H MET 15 HN MET 15 10.812 1.767 7.757 139 HA MET 15 HA MET 15 11.058 0.136 10.195 140 HB2 MET 15 HB2 MET 15 8.558 1.579 9.954 141 HB3 MET 15 HB1 MET 15 9.801 1.705 11.200 142 HG2 MET 15 HG2 MET 15 11.133 3.157 9.656 143 HG3 MET 15 HG1 MET 15 9.786 3.116 8.517 144 HE1 MET 15 HE1 MET 15 10.639 5.935 9.247 145 HE2 MET 15 HE2 MET 15 9.038 6.607 9.546 146 HE3 MET 15 HE3 MET 15 9.256 5.396 8.285 147 HA PRO 16 HA PRO 16 8.295 -3.095 9.027 148 HB2 PRO 16 HB2 PRO 16 6.109 -2.003 10.742 149 HB3 PRO 16 HB1 PRO 16 6.815 -3.630 10.716 150 HG2 PRO 16 HG2 PRO 16 7.374 -1.891 12.651 151 HG3 PRO 16 HG1 PRO 16 8.586 -3.028 12.037 152 HD2 PRO 16 HD2 PRO 16 8.360 -0.093 11.585 153 HD3 PRO 16 HD1 PRO 16 9.805 -1.126 11.626 154 H PHE 17 HN PHE 17 6.760 0.083 9.200 155 HA PHE 17 HA PHE 17 4.650 -0.502 7.374 156 HB2 PHE 17 HB2 PHE 17 5.423 2.302 7.563 157 HB3 PHE 17 HB1 PHE 17 3.904 1.524 8.005 158 HD1 PHE 17 HD1 PHE 17 4.382 -0.281 10.090 159 HD2 PHE 17 HD2 PHE 17 6.414 3.431 9.347 160 HE1 PHE 17 HE1 PHE 17 5.004 -0.141 12.485 161 HE2 PHE 17 HE2 PHE 17 7.037 3.569 11.742 162 HZ PHE 17 HZ PHE 17 6.332 1.783 13.312 Start of MODEL 69 1 H1 LYS 1 HT1 LYS 1 10.554 -3.877 -10.387 2 H2 LYS 1 HT2 LYS 1 10.217 -3.061 -8.936 3 H3 LYS 1 HT3 LYS 1 10.192 -4.759 -8.984 4 HA LYS 1 HA LYS 1 12.311 -3.170 -8.266 5 HB2 LYS 1 HB2 LYS 1 13.526 -5.359 -8.256 6 HB3 LYS 1 HB1 LYS 1 11.945 -5.441 -7.478 7 HG2 LYS 1 HG2 LYS 1 11.270 -7.013 -8.938 8 HG3 LYS 1 HG1 LYS 1 11.641 -5.945 -10.293 9 HD2 LYS 1 HD2 LYS 1 14.022 -6.638 -10.163 10 HD3 LYS 1 HD1 LYS 1 13.608 -7.755 -8.861 11 HE2 LYS 1 HE2 LYS 1 11.829 -8.654 -10.570 12 HE3 LYS 1 HE1 LYS 1 12.870 -7.886 -11.770 13 HZ1 LYS 1 HZ1 LYS 1 14.577 -9.230 -10.099 14 HZ2 LYS 1 HZ2 LYS 1 14.114 -9.701 -11.664 15 HZ3 LYS 1 HZ3 LYS 1 13.275 -10.297 -10.311 16 H PHE 2 HN PHE 2 14.451 -3.000 -9.130 17 HA PHE 2 HA PHE 2 15.194 -3.793 -11.736 18 HB2 PHE 2 HB2 PHE 2 13.392 -1.744 -11.904 19 HB3 PHE 2 HB1 PHE 2 14.913 -0.858 -11.838 20 HD1 PHE 2 HD2 PHE 2 13.523 -3.945 -13.468 21 HD2 PHE 2 HD1 PHE 2 15.980 -0.444 -13.867 22 HE1 PHE 2 HE2 PHE 2 13.952 -4.517 -15.843 23 HE2 PHE 2 HE1 PHE 2 16.410 -1.017 -16.241 24 HZ PHE 2 HZ PHE 2 15.396 -3.053 -17.229 25 H ARG 3 HN ARG 3 16.795 -1.508 -12.377 26 HA ARG 3 HA ARG 3 18.918 -1.898 -10.420 27 HB2 ARG 3 HB2 ARG 3 18.971 -0.228 -12.942 28 HB3 ARG 3 HB1 ARG 3 20.353 -0.841 -12.033 29 HG2 ARG 3 HG2 ARG 3 18.288 -2.534 -13.473 30 HG3 ARG 3 HG1 ARG 3 19.940 -2.239 -14.016 31 HD2 ARG 3 HD2 ARG 3 20.193 -4.277 -12.926 32 HD3 ARG 3 HD1 ARG 3 20.576 -3.147 -11.628 33 HE ARG 3 HE ARG 3 17.799 -3.668 -11.600 34 HH11 ARG 3 HH21 ARG 3 20.850 -5.197 -11.022 35 HH12 ARG 3 HH22 ARG 3 20.228 -6.296 -9.837 36 HH21 ARG 3 HH11 ARG 3 16.979 -5.104 -10.045 37 HH22 ARG 3 HH12 ARG 3 18.038 -6.244 -9.284 38 H ARG 4 HN ARG 4 17.303 0.889 -11.956 39 HA ARG 4 HA ARG 4 18.331 3.023 -10.735 40 HB2 ARG 4 HB2 ARG 4 15.558 2.288 -11.504 41 HB3 ARG 4 HB1 ARG 4 15.734 3.723 -10.502 42 HG2 ARG 4 HG2 ARG 4 17.289 3.237 -13.058 43 HG3 ARG 4 HG1 ARG 4 15.805 4.181 -12.979 44 HD2 ARG 4 HD2 ARG 4 18.494 4.995 -12.373 45 HD3 ARG 4 HD1 ARG 4 17.036 5.977 -12.448 46 HE ARG 4 HE ARG 4 17.321 4.437 -10.010 47 HH11 ARG 4 HH21 ARG 4 18.020 7.387 -11.688 48 HH12 ARG 4 HH22 ARG 4 18.209 8.322 -10.244 49 HH21 ARG 4 HH11 ARG 4 17.567 5.664 -8.114 50 HH22 ARG 4 HH12 ARG 4 17.954 7.350 -8.222 51 H GLN 5 HN GLN 5 16.394 0.586 -9.158 52 HA GLN 5 HA GLN 5 16.479 2.099 -6.628 53 HB2 GLN 5 HB2 GLN 5 14.756 0.525 -5.851 54 HB3 GLN 5 HB1 GLN 5 14.255 1.332 -7.337 55 HG2 GLN 5 HG2 GLN 5 15.574 -0.854 -8.328 56 HG3 GLN 5 HG1 GLN 5 14.863 -1.514 -6.856 57 HE21 GLN 5 HE21 GLN 5 14.195 -0.765 -10.115 58 HE22 GLN 5 HE22 GLN 5 12.502 -0.860 -10.035 59 H ARG 6 HN ARG 6 17.904 1.543 -5.129 60 HA ARG 6 HA ARG 6 19.094 -1.166 -5.221 61 HB2 ARG 6 HB2 ARG 6 20.296 1.517 -4.934 62 HB3 ARG 6 HB1 ARG 6 20.940 0.268 -3.868 63 HG2 ARG 6 HG2 ARG 6 22.149 0.394 -6.053 64 HG3 ARG 6 HG1 ARG 6 21.407 -1.181 -5.768 65 HD2 ARG 6 HD2 ARG 6 19.816 -0.877 -7.404 66 HD3 ARG 6 HD1 ARG 6 19.765 0.869 -7.171 67 HE ARG 6 HE ARG 6 21.383 1.059 -8.799 68 HH11 ARG 6 HH21 ARG 6 21.326 -2.149 -7.511 69 HH12 ARG 6 HH22 ARG 6 22.494 -2.770 -8.629 70 HH21 ARG 6 HH11 ARG 6 22.921 0.256 -10.271 71 HH22 ARG 6 HH12 ARG 6 23.397 -1.408 -10.192 72 HA PRO 7 HA PRO 7 17.078 -0.676 -1.101 73 HB2 PRO 7 HB2 PRO 7 15.677 -2.983 -1.081 74 HB3 PRO 7 HB1 PRO 7 15.103 -1.545 -1.949 75 HG2 PRO 7 HG2 PRO 7 16.410 -3.994 -3.008 76 HG3 PRO 7 HG1 PRO 7 15.092 -3.027 -3.691 77 HD2 PRO 7 HD2 PRO 7 17.751 -2.853 -4.476 78 HD3 PRO 7 HD1 PRO 7 16.532 -1.588 -4.739 79 H ARG 8 HN ARG 8 19.497 -2.457 -2.377 80 HA ARG 8 HA ARG 8 19.887 -4.647 -0.681 81 HB2 ARG 8 HB2 ARG 8 22.150 -2.931 -1.686 82 HB3 ARG 8 HB1 ARG 8 22.117 -4.677 -1.455 83 HG2 ARG 8 HG2 ARG 8 20.685 -3.071 -3.586 84 HG3 ARG 8 HG1 ARG 8 21.933 -4.294 -3.818 85 HD2 ARG 8 HD2 ARG 8 19.067 -4.681 -2.966 86 HD3 ARG 8 HD1 ARG 8 19.922 -5.425 -4.314 87 HE ARG 8 HE ARG 8 21.125 -6.129 -1.823 88 HH11 ARG 8 HH21 ARG 8 18.409 -6.727 -3.881 89 HH12 ARG 8 HH22 ARG 8 18.173 -8.349 -3.324 90 HH21 ARG 8 HH11 ARG 8 20.822 -8.256 -1.092 91 HH22 ARG 8 HH12 ARG 8 19.537 -9.215 -1.745 92 H LEU 9 HN LEU 9 20.431 -1.232 -0.194 93 HA LEU 9 HA LEU 9 21.659 -1.762 2.434 94 HB2 LEU 9 HB2 LEU 9 22.169 0.717 2.347 95 HB3 LEU 9 HB1 LEU 9 22.982 -0.257 1.122 96 HG LEU 9 HG LEU 9 20.312 0.781 0.361 97 HD11 LEU 9 HD11 LEU 9 21.517 2.991 -0.291 98 HD12 LEU 9 HD12 LEU 9 22.672 2.555 0.970 99 HD13 LEU 9 HD13 LEU 9 20.973 2.800 1.375 100 HD21 LEU 9 HD21 LEU 9 21.499 1.147 -1.772 101 HD22 LEU 9 HD22 LEU 9 21.775 -0.491 -1.180 102 HD23 LEU 9 HD23 LEU 9 23.029 0.737 -0.998 103 H SER 10 HN SER 10 18.682 -1.348 1.158 104 HA SER 10 HA SER 10 17.595 0.568 3.025 105 HB2 SER 10 HB2 SER 10 16.510 0.417 0.899 106 HB3 SER 10 HB1 SER 10 16.340 -1.331 1.041 107 HG SER 10 HG SER 10 14.677 0.566 1.864 108 H HIS 11 HN HIS 11 18.228 -2.807 2.983 109 HA HIS 11 HA HIS 11 16.718 -3.139 5.505 110 HB2 HIS 11 HB2 HIS 11 16.152 -5.356 4.889 111 HB3 HIS 11 HB1 HIS 11 15.827 -4.379 3.458 112 HD2 HIS 11 HD2 HIS 11 18.705 -4.252 2.024 113 HE1 HIS 11 HE1 HIS 11 18.877 -8.443 2.508 114 HE2 HIS 11 HE2 HIS 11 19.863 -6.464 1.259 115 H LYS 12 HN LYS 12 19.709 -3.320 3.868 116 HA LYS 12 HA LYS 12 20.955 -4.489 6.271 117 HB2 LYS 12 HB2 LYS 12 21.371 -5.318 3.403 118 HB3 LYS 12 HB1 LYS 12 22.600 -5.601 4.636 119 HG2 LYS 12 HG2 LYS 12 19.787 -6.414 5.244 120 HG3 LYS 12 HG1 LYS 12 20.722 -7.417 4.135 121 HD2 LYS 12 HD2 LYS 12 22.277 -8.006 5.756 122 HD3 LYS 12 HD1 LYS 12 21.988 -6.550 6.710 123 HE2 LYS 12 HE2 LYS 12 21.065 -8.734 7.678 124 HE3 LYS 12 HE1 LYS 12 19.926 -7.393 7.558 125 HZ1 LYS 12 HZ1 LYS 12 20.212 -9.634 5.633 126 HZ2 LYS 12 HZ2 LYS 12 19.166 -8.311 5.436 127 HZ3 LYS 12 HZ3 LYS 12 18.929 -9.399 6.718 128 H GLY 13 HN GLY 13 20.777 -1.788 5.854 129 HA2 GLY 13 HA2 GLY 13 23.597 -1.093 5.497 130 HA3 GLY 13 HA1 GLY 13 22.438 -0.262 4.465 131 HA PRO 14 HA PRO 14 21.308 0.757 9.190 132 HB2 PRO 14 HB2 PRO 14 24.126 0.380 10.126 133 HB3 PRO 14 HB1 PRO 14 22.603 0.108 10.996 134 HG2 PRO 14 HG2 PRO 14 24.005 -1.926 10.036 135 HG3 PRO 14 HG1 PRO 14 22.234 -1.925 9.987 136 HD2 PRO 14 HD2 PRO 14 24.176 -1.521 7.755 137 HD3 PRO 14 HD1 PRO 14 22.550 -2.240 7.724 138 H MET 15 HN MET 15 24.300 1.449 7.495 139 HA MET 15 HA MET 15 25.210 3.791 8.464 140 HB2 MET 15 HB2 MET 15 25.132 4.349 5.732 141 HB3 MET 15 HB1 MET 15 26.429 3.525 6.593 142 HG2 MET 15 HG2 MET 15 25.523 1.367 6.084 143 HG3 MET 15 HG1 MET 15 24.003 2.065 5.521 144 HE1 MET 15 HE1 MET 15 28.088 1.997 3.485 145 HE2 MET 15 HE2 MET 15 27.651 1.515 5.122 146 HE3 MET 15 HE3 MET 15 27.817 3.225 4.728 147 HA PRO 16 HA PRO 16 22.312 7.114 8.477 148 HB2 PRO 16 HB2 PRO 16 23.928 8.425 6.328 149 HB3 PRO 16 HB1 PRO 16 23.337 9.101 7.857 150 HG2 PRO 16 HG2 PRO 16 25.878 8.380 7.515 151 HG3 PRO 16 HG1 PRO 16 25.046 8.188 9.068 152 HD2 PRO 16 HD2 PRO 16 25.873 6.117 7.118 153 HD3 PRO 16 HD1 PRO 16 25.578 5.979 8.866 154 H PHE 17 HN PHE 17 23.478 6.304 5.226 155 HA PHE 17 HA PHE 17 21.079 7.121 3.899 156 HB2 PHE 17 HB2 PHE 17 22.704 5.254 2.404 157 HB3 PHE 17 HB1 PHE 17 22.392 6.961 2.088 158 HD1 PHE 17 HD2 PHE 17 23.583 8.605 3.861 159 HD2 PHE 17 HD1 PHE 17 24.913 4.648 2.854 160 HE1 PHE 17 HE2 PHE 17 25.862 9.169 4.651 161 HE2 PHE 17 HE1 PHE 17 27.191 5.211 3.646 162 HZ PHE 17 HZ PHE 17 27.669 7.473 4.544 Start of MODEL 70 1 H1 LYS 1 HT1 LYS 1 12.955 12.038 -10.797 2 H2 LYS 1 HT2 LYS 1 13.264 11.899 -9.133 3 H3 LYS 1 HT3 LYS 1 11.664 11.926 -9.703 4 HA LYS 1 HA LYS 1 12.655 9.681 -9.050 5 HB2 LYS 1 HB2 LYS 1 11.367 8.584 -10.796 6 HB3 LYS 1 HB1 LYS 1 10.528 10.061 -10.325 7 HG2 LYS 1 HG2 LYS 1 10.517 10.554 -12.535 8 HG3 LYS 1 HG1 LYS 1 12.223 10.945 -12.318 9 HD2 LYS 1 HD2 LYS 1 12.695 8.463 -12.736 10 HD3 LYS 1 HD1 LYS 1 11.024 8.346 -13.287 11 HE2 LYS 1 HE2 LYS 1 11.462 10.138 -14.947 12 HE3 LYS 1 HE1 LYS 1 13.144 10.193 -14.421 13 HZ1 LYS 1 HZ1 LYS 1 11.742 8.143 -15.963 14 HZ2 LYS 1 HZ2 LYS 1 12.959 7.627 -14.896 15 HZ3 LYS 1 HZ3 LYS 1 13.323 8.733 -16.132 16 H PHE 2 HN PHE 2 13.938 7.949 -9.815 17 HA PHE 2 HA PHE 2 15.550 8.226 -12.186 18 HB2 PHE 2 HB2 PHE 2 17.500 7.876 -10.141 19 HB3 PHE 2 HB1 PHE 2 17.363 9.193 -11.305 20 HD1 PHE 2 HD2 PHE 2 16.379 8.041 -7.921 21 HD2 PHE 2 HD1 PHE 2 16.423 11.321 -10.694 22 HE1 PHE 2 HE2 PHE 2 15.720 9.589 -6.100 23 HE2 PHE 2 HE1 PHE 2 15.765 12.870 -8.871 24 HZ PHE 2 HZ PHE 2 15.414 12.004 -6.575 25 H ARG 3 HN ARG 3 16.213 6.652 -9.062 26 HA ARG 3 HA ARG 3 15.748 4.031 -10.346 27 HB2 ARG 3 HB2 ARG 3 18.048 4.757 -8.516 28 HB3 ARG 3 HB1 ARG 3 17.735 3.157 -9.182 29 HG2 ARG 3 HG2 ARG 3 18.157 5.619 -10.898 30 HG3 ARG 3 HG1 ARG 3 19.466 4.534 -10.440 31 HD2 ARG 3 HD2 ARG 3 18.940 3.280 -12.233 32 HD3 ARG 3 HD1 ARG 3 17.443 2.843 -11.421 33 HE ARG 3 HE ARG 3 17.097 5.348 -12.673 34 HH11 ARG 3 HH21 ARG 3 17.593 2.001 -13.404 35 HH12 ARG 3 HH22 ARG 3 16.736 2.061 -14.906 36 HH21 ARG 3 HH11 ARG 3 15.971 5.432 -14.643 37 HH22 ARG 3 HH12 ARG 3 15.819 4.002 -15.609 38 H ARG 4 HN ARG 4 16.583 5.393 -7.152 39 HA ARG 4 HA ARG 4 15.762 4.960 -5.056 40 HB2 ARG 4 HB2 ARG 4 13.220 4.676 -6.658 41 HB3 ARG 4 HB1 ARG 4 13.287 4.785 -4.899 42 HG2 ARG 4 HG2 ARG 4 13.432 7.024 -5.019 43 HG3 ARG 4 HG1 ARG 4 14.886 6.894 -6.008 44 HD2 ARG 4 HD2 ARG 4 12.029 6.846 -6.981 45 HD3 ARG 4 HD1 ARG 4 13.211 8.122 -7.248 46 HE ARG 4 HE ARG 4 14.457 6.029 -8.359 47 HH11 ARG 4 HH21 ARG 4 11.185 7.141 -8.561 48 HH12 ARG 4 HH22 ARG 4 10.931 6.521 -10.156 49 HH21 ARG 4 HH11 ARG 4 14.127 5.210 -10.448 50 HH22 ARG 4 HH12 ARG 4 12.595 5.431 -11.227 51 H GLN 5 HN GLN 5 16.190 2.601 -7.226 52 HA GLN 5 HA GLN 5 14.936 0.469 -5.645 53 HB2 GLN 5 HB2 GLN 5 15.691 -0.967 -7.581 54 HB3 GLN 5 HB1 GLN 5 14.515 0.281 -7.992 55 HG2 GLN 5 HG2 GLN 5 16.040 1.539 -9.167 56 HG3 GLN 5 HG1 GLN 5 17.401 1.007 -8.180 57 HE21 GLN 5 HE21 GLN 5 15.200 -0.066 -10.794 58 HE22 GLN 5 HE22 GLN 5 16.257 -1.245 -11.408 59 H ARG 6 HN ARG 6 16.668 1.245 -3.993 60 HA ARG 6 HA ARG 6 19.111 -0.380 -4.401 61 HB2 ARG 6 HB2 ARG 6 18.924 2.136 -2.736 62 HB3 ARG 6 HB1 ARG 6 20.378 1.228 -3.141 63 HG2 ARG 6 HG2 ARG 6 18.590 2.573 -5.188 64 HG3 ARG 6 HG1 ARG 6 20.061 3.291 -4.538 65 HD2 ARG 6 HD2 ARG 6 21.225 1.108 -5.302 66 HD3 ARG 6 HD1 ARG 6 19.781 0.840 -6.271 67 HE ARG 6 HE ARG 6 20.445 3.348 -6.967 68 HH11 ARG 6 HH21 ARG 6 22.275 0.430 -6.638 69 HH12 ARG 6 HH22 ARG 6 23.428 0.851 -7.860 70 HH21 ARG 6 HH11 ARG 6 21.957 3.910 -8.569 71 HH22 ARG 6 HH12 ARG 6 23.248 2.821 -8.953 72 HA PRO 7 HA PRO 7 16.575 -1.533 -0.535 73 HB2 PRO 7 HB2 PRO 7 16.093 -4.137 -1.323 74 HB3 PRO 7 HB1 PRO 7 14.962 -2.792 -1.574 75 HG2 PRO 7 HG2 PRO 7 16.875 -4.038 -3.483 76 HG3 PRO 7 HG1 PRO 7 15.229 -3.443 -3.758 77 HD2 PRO 7 HD2 PRO 7 17.417 -2.014 -4.506 78 HD3 PRO 7 HD1 PRO 7 15.912 -1.234 -3.962 79 H ARG 8 HN ARG 8 19.269 -2.590 -2.339 80 HA ARG 8 HA ARG 8 20.247 -4.733 -0.819 81 HB2 ARG 8 HB2 ARG 8 21.800 -2.587 -2.285 82 HB3 ARG 8 HB1 ARG 8 22.450 -4.135 -1.745 83 HG2 ARG 8 HG2 ARG 8 21.757 -5.037 -3.687 84 HG3 ARG 8 HG1 ARG 8 20.096 -4.756 -3.165 85 HD2 ARG 8 HD2 ARG 8 20.583 -3.716 -5.374 86 HD3 ARG 8 HD1 ARG 8 20.116 -2.529 -4.159 87 HE ARG 8 HE ARG 8 22.891 -2.694 -4.068 88 HH11 ARG 8 HH21 ARG 8 20.413 -1.891 -6.347 89 HH12 ARG 8 HH22 ARG 8 21.396 -0.770 -7.227 90 HH21 ARG 8 HH11 ARG 8 24.186 -1.228 -5.220 91 HH22 ARG 8 HH12 ARG 8 23.532 -0.394 -6.590 92 H LEU 9 HN LEU 9 20.641 -1.236 -0.405 93 HA LEU 9 HA LEU 9 21.982 -1.732 2.182 94 HB2 LEU 9 HB2 LEU 9 22.745 0.624 1.996 95 HB3 LEU 9 HB1 LEU 9 23.309 -0.375 0.657 96 HG LEU 9 HG LEU 9 20.779 0.615 -0.120 97 HD11 LEU 9 HD11 LEU 9 21.106 3.051 0.061 98 HD12 LEU 9 HD12 LEU 9 22.579 2.789 0.995 99 HD13 LEU 9 HD13 LEU 9 21.017 2.315 1.662 100 HD21 LEU 9 HD21 LEU 9 22.191 1.871 -1.787 101 HD22 LEU 9 HD22 LEU 9 22.606 0.163 -1.653 102 HD23 LEU 9 HD23 LEU 9 23.617 1.380 -0.873 103 H SER 10 HN SER 10 18.991 -1.219 1.013 104 HA SER 10 HA SER 10 18.179 0.674 3.118 105 HB2 SER 10 HB2 SER 10 17.413 0.424 0.450 106 HB3 SER 10 HB1 SER 10 16.058 -0.243 1.357 107 HG SER 10 HG SER 10 17.309 2.281 1.741 108 H HIS 11 HN HIS 11 18.679 -2.502 2.906 109 HA HIS 11 HA HIS 11 16.372 -3.166 4.639 110 HB2 HIS 11 HB2 HIS 11 16.180 -5.291 3.661 111 HB3 HIS 11 HB1 HIS 11 16.454 -4.228 2.280 112 HD2 HIS 11 HD2 HIS 11 19.829 -4.051 2.907 113 HE1 HIS 11 HE1 HIS 11 19.625 -8.163 1.969 114 HE2 HIS 11 HE2 HIS 11 21.185 -6.174 2.219 115 H LYS 12 HN LYS 12 19.602 -2.629 4.571 116 HA LYS 12 HA LYS 12 20.016 -4.046 7.068 117 HB2 LYS 12 HB2 LYS 12 20.578 -5.642 5.109 118 HB3 LYS 12 HB1 LYS 12 21.986 -4.606 4.864 119 HG2 LYS 12 HG2 LYS 12 22.655 -4.965 7.217 120 HG3 LYS 12 HG1 LYS 12 21.262 -6.024 7.446 121 HD2 LYS 12 HD2 LYS 12 22.711 -6.852 5.100 122 HD3 LYS 12 HD1 LYS 12 23.824 -6.737 6.464 123 HE2 LYS 12 HE2 LYS 12 22.816 -8.977 6.374 124 HE3 LYS 12 HE1 LYS 12 22.286 -8.123 7.824 125 HZ1 LYS 12 HZ1 LYS 12 20.779 -8.767 5.388 126 HZ2 LYS 12 HZ2 LYS 12 20.359 -7.374 6.267 127 HZ3 LYS 12 HZ3 LYS 12 20.310 -8.900 7.013 128 H GLY 13 HN GLY 13 19.937 -1.491 7.136 129 HA2 GLY 13 HA2 GLY 13 22.742 -0.632 7.322 130 HA3 GLY 13 HA1 GLY 13 21.622 0.371 6.406 131 HA PRO 14 HA PRO 14 20.071 0.131 11.126 132 HB2 PRO 14 HB2 PRO 14 22.857 -0.180 12.177 133 HB3 PRO 14 HB1 PRO 14 21.327 -0.787 12.840 134 HG2 PRO 14 HG2 PRO 14 22.996 -2.404 11.566 135 HG3 PRO 14 HG1 PRO 14 21.241 -2.560 11.378 136 HD2 PRO 14 HD2 PRO 14 23.246 -1.475 9.453 137 HD3 PRO 14 HD1 PRO 14 21.713 -2.315 9.134 138 H MET 15 HN MET 15 23.167 1.443 10.031 139 HA MET 15 HA MET 15 24.091 3.526 10.125 140 HB2 MET 15 HB2 MET 15 21.156 4.008 9.956 141 HB3 MET 15 HB1 MET 15 22.183 5.387 10.335 142 HG2 MET 15 HG2 MET 15 23.533 4.983 8.345 143 HG3 MET 15 HG1 MET 15 22.618 3.517 7.992 144 HE1 MET 15 HE1 MET 15 20.713 3.354 6.633 145 HE2 MET 15 HE2 MET 15 19.391 4.512 6.529 146 HE3 MET 15 HE3 MET 15 19.778 3.765 8.076 147 HA PRO 16 HA PRO 16 24.982 4.684 14.272 148 HB2 PRO 16 HB2 PRO 16 24.577 7.514 13.962 149 HB3 PRO 16 HB1 PRO 16 26.105 6.620 14.000 150 HG2 PRO 16 HG2 PRO 16 24.639 7.678 11.725 151 HG3 PRO 16 HG1 PRO 16 26.328 7.181 11.853 152 HD2 PRO 16 HD2 PRO 16 24.448 5.779 10.462 153 HD3 PRO 16 HD1 PRO 16 25.885 5.039 11.196 154 H PHE 17 HN PHE 17 22.017 5.388 12.784 155 HA PHE 17 HA PHE 17 20.773 6.291 15.279 156 HB2 PHE 17 HB2 PHE 17 19.156 6.047 12.818 157 HB3 PHE 17 HB1 PHE 17 19.218 7.351 14.004 158 HD1 PHE 17 HD1 PHE 17 21.765 8.419 14.128 159 HD2 PHE 17 HD2 PHE 17 19.897 6.649 10.689 160 HE1 PHE 17 HE1 PHE 17 23.264 9.719 12.646 161 HE2 PHE 17 HE2 PHE 17 21.397 7.946 9.206 162 HZ PHE 17 HZ PHE 17 23.083 9.480 10.182 Start of MODEL 71 1 H1 LYS 1 HT1 LYS 1 13.541 8.478 -16.179 2 H2 LYS 1 HT2 LYS 1 14.105 9.249 -14.774 3 H3 LYS 1 HT3 LYS 1 12.479 8.769 -14.887 4 HA LYS 1 HA LYS 1 12.932 6.567 -14.548 5 HB2 LYS 1 HB2 LYS 1 15.159 5.587 -14.968 6 HB3 LYS 1 HB1 LYS 1 14.538 6.396 -16.408 7 HG2 LYS 1 HG2 LYS 1 16.514 7.502 -16.439 8 HG3 LYS 1 HG1 LYS 1 15.864 8.432 -15.089 9 HD2 LYS 1 HD2 LYS 1 16.762 6.588 -13.566 10 HD3 LYS 1 HD1 LYS 1 17.649 5.996 -14.970 11 HE2 LYS 1 HE2 LYS 1 17.845 8.814 -13.866 12 HE3 LYS 1 HE1 LYS 1 19.020 7.533 -13.569 13 HZ1 LYS 1 HZ1 LYS 1 18.394 7.883 -16.349 14 HZ2 LYS 1 HZ2 LYS 1 19.906 7.786 -15.580 15 HZ3 LYS 1 HZ3 LYS 1 19.078 9.267 -15.648 16 H PHE 2 HN PHE 2 13.878 5.488 -12.693 17 HA PHE 2 HA PHE 2 15.426 7.169 -10.859 18 HB2 PHE 2 HB2 PHE 2 12.593 6.729 -10.620 19 HB3 PHE 2 HB1 PHE 2 13.430 5.976 -9.263 20 HD1 PHE 2 HD2 PHE 2 13.154 9.159 -11.190 21 HD2 PHE 2 HD1 PHE 2 14.328 7.278 -7.511 22 HE1 PHE 2 HE2 PHE 2 13.507 11.389 -10.162 23 HE2 PHE 2 HE1 PHE 2 14.680 9.507 -6.483 24 HZ PHE 2 HZ PHE 2 14.270 11.563 -7.808 25 H ARG 3 HN ARG 3 15.406 5.699 -8.629 26 HA ARG 3 HA ARG 3 16.806 3.277 -9.450 27 HB2 ARG 3 HB2 ARG 3 16.433 4.422 -6.676 28 HB3 ARG 3 HB1 ARG 3 17.601 3.196 -7.167 29 HG2 ARG 3 HG2 ARG 3 17.517 6.051 -8.191 30 HG3 ARG 3 HG1 ARG 3 18.662 5.425 -7.005 31 HD2 ARG 3 HD2 ARG 3 19.906 5.205 -8.950 32 HD3 ARG 3 HD1 ARG 3 19.139 3.621 -8.876 33 HE ARG 3 HE ARG 3 17.472 5.392 -10.322 34 HH11 ARG 3 HH21 ARG 3 20.512 3.746 -10.513 35 HH12 ARG 3 HH22 ARG 3 20.495 3.630 -12.240 36 HH21 ARG 3 HH11 ARG 3 17.445 5.240 -12.587 37 HH22 ARG 3 HH12 ARG 3 18.760 4.475 -13.415 38 H ARG 4 HN ARG 4 14.199 4.154 -7.174 39 HA ARG 4 HA ARG 4 12.450 2.970 -6.328 40 HB2 ARG 4 HB2 ARG 4 12.811 1.234 -8.785 41 HB3 ARG 4 HB1 ARG 4 11.366 1.339 -7.786 42 HG2 ARG 4 HG2 ARG 4 12.427 3.891 -8.914 43 HG3 ARG 4 HG1 ARG 4 11.654 2.778 -10.033 44 HD2 ARG 4 HD2 ARG 4 10.259 4.604 -8.695 45 HD3 ARG 4 HD1 ARG 4 9.583 3.022 -9.064 46 HE ARG 4 HE ARG 4 10.743 2.608 -6.659 47 HH11 ARG 4 HH21 ARG 4 8.631 5.050 -7.903 48 HH12 ARG 4 HH22 ARG 4 7.892 5.382 -6.373 49 HH21 ARG 4 HH11 ARG 4 9.786 3.048 -4.647 50 HH22 ARG 4 HH12 ARG 4 8.545 4.249 -4.531 51 H GLN 5 HN GLN 5 12.200 1.430 -4.820 52 HA GLN 5 HA GLN 5 13.101 0.009 -3.214 53 HB2 GLN 5 HB2 GLN 5 13.062 -2.355 -4.259 54 HB3 GLN 5 HB1 GLN 5 11.577 -1.403 -4.247 55 HG2 GLN 5 HG2 GLN 5 11.902 -0.740 -6.551 56 HG3 GLN 5 HG1 GLN 5 13.488 -1.504 -6.593 57 HE21 GLN 5 HE21 GLN 5 10.147 -2.036 -7.161 58 HE22 GLN 5 HE22 GLN 5 10.219 -3.722 -7.344 59 H ARG 6 HN ARG 6 15.146 0.619 -2.668 60 HA ARG 6 HA ARG 6 17.338 -0.783 -4.071 61 HB2 ARG 6 HB2 ARG 6 18.005 1.748 -2.685 62 HB3 ARG 6 HB1 ARG 6 18.582 1.112 -4.221 63 HG2 ARG 6 HG2 ARG 6 17.287 2.971 -4.855 64 HG3 ARG 6 HG1 ARG 6 16.190 1.613 -5.092 65 HD2 ARG 6 HD2 ARG 6 15.772 2.285 -2.434 66 HD3 ARG 6 HD1 ARG 6 16.017 3.849 -3.200 67 HE ARG 6 HE ARG 6 14.259 2.639 -4.867 68 HH11 ARG 6 HH21 ARG 6 14.424 3.074 -1.439 69 HH12 ARG 6 HH22 ARG 6 12.707 3.128 -1.221 70 HH21 ARG 6 HH11 ARG 6 12.001 2.714 -4.590 71 HH22 ARG 6 HH12 ARG 6 11.334 2.925 -3.006 72 HA PRO 7 HA PRO 7 17.078 -1.539 0.637 73 HB2 PRO 7 HB2 PRO 7 16.659 -4.263 0.419 74 HB3 PRO 7 HB1 PRO 7 15.376 -3.063 0.657 75 HG2 PRO 7 HG2 PRO 7 16.254 -4.429 -1.831 76 HG3 PRO 7 HG1 PRO 7 14.624 -3.974 -1.305 77 HD2 PRO 7 HD2 PRO 7 15.994 -2.547 -3.172 78 HD3 PRO 7 HD1 PRO 7 14.845 -1.788 -2.044 79 H ARG 8 HN ARG 8 18.624 -2.988 -2.124 80 HA ARG 8 HA ARG 8 20.481 -4.724 -1.169 81 HB2 ARG 8 HB2 ARG 8 21.006 -2.459 -3.109 82 HB3 ARG 8 HB1 ARG 8 22.019 -3.891 -2.918 83 HG2 ARG 8 HG2 ARG 8 20.717 -4.850 -4.501 84 HG3 ARG 8 HG1 ARG 8 19.470 -4.949 -3.258 85 HD2 ARG 8 HD2 ARG 8 18.617 -3.841 -5.293 86 HD3 ARG 8 HD1 ARG 8 18.616 -2.743 -3.916 87 HE ARG 8 HE ARG 8 21.059 -2.422 -5.258 88 HH11 ARG 8 HH21 ARG 8 17.664 -1.981 -5.772 89 HH12 ARG 8 HH22 ARG 8 17.863 -0.666 -6.879 90 HH21 ARG 8 HH11 ARG 8 21.327 -0.699 -6.712 91 HH22 ARG 8 HH12 ARG 8 19.936 0.060 -7.412 92 H LEU 9 HN LEU 9 20.218 -1.370 -0.449 93 HA LEU 9 HA LEU 9 22.660 -1.538 1.216 94 HB2 LEU 9 HB2 LEU 9 23.080 0.839 0.755 95 HB3 LEU 9 HB1 LEU 9 23.091 -0.104 -0.735 96 HG LEU 9 HG LEU 9 20.404 0.669 -0.315 97 HD11 LEU 9 HD11 LEU 9 20.544 3.092 -0.138 98 HD12 LEU 9 HD12 LEU 9 22.305 3.019 -0.075 99 HD13 LEU 9 HD13 LEU 9 21.347 2.376 1.259 100 HD21 LEU 9 HD21 LEU 9 22.536 1.763 -2.178 101 HD22 LEU 9 HD22 LEU 9 20.797 1.956 -2.398 102 HD23 LEU 9 HD23 LEU 9 21.524 0.352 -2.486 103 H SER 10 HN SER 10 19.371 -1.240 1.173 104 HA SER 10 HA SER 10 19.375 -0.033 3.857 105 HB2 SER 10 HB2 SER 10 17.665 0.787 1.515 106 HB3 SER 10 HB1 SER 10 17.169 1.084 3.179 107 HG SER 10 HG SER 10 18.494 2.742 1.973 108 H HIS 11 HN HIS 11 19.182 -2.782 2.787 109 HA HIS 11 HA HIS 11 16.510 -3.713 2.919 110 HB2 HIS 11 HB2 HIS 11 17.471 -5.913 3.050 111 HB3 HIS 11 HB1 HIS 11 18.478 -4.958 1.961 112 HD2 HIS 11 HD2 HIS 11 20.048 -3.410 4.619 113 HE1 HIS 11 HE1 HIS 11 21.489 -7.327 5.260 114 HE2 HIS 11 HE2 HIS 11 21.849 -4.875 5.816 115 H LYS 12 HN LYS 12 18.608 -2.540 5.308 116 HA LYS 12 HA LYS 12 16.753 -2.802 7.402 117 HB2 LYS 12 HB2 LYS 12 18.287 -5.174 6.924 118 HB3 LYS 12 HB1 LYS 12 18.791 -4.475 8.463 119 HG2 LYS 12 HG2 LYS 12 16.490 -4.417 9.250 120 HG3 LYS 12 HG1 LYS 12 15.905 -4.970 7.681 121 HD2 LYS 12 HD2 LYS 12 17.174 -7.077 7.958 122 HD3 LYS 12 HD1 LYS 12 17.715 -6.531 9.545 123 HE2 LYS 12 HE2 LYS 12 15.751 -8.045 9.706 124 HE3 LYS 12 HE1 LYS 12 15.399 -6.436 10.334 125 HZ1 LYS 12 HZ1 LYS 12 13.634 -7.240 8.888 126 HZ2 LYS 12 HZ2 LYS 12 14.737 -7.405 7.605 127 HZ3 LYS 12 HZ3 LYS 12 14.378 -5.866 8.230 128 H GLY 13 HN GLY 13 17.322 -0.710 7.868 129 HA2 GLY 13 HA2 GLY 13 19.520 -0.280 9.606 130 HA3 GLY 13 HA1 GLY 13 19.888 0.372 8.013 131 HA PRO 14 HA PRO 14 17.445 4.015 8.317 132 HB2 PRO 14 HB2 PRO 14 15.095 2.772 6.947 133 HB3 PRO 14 HB1 PRO 14 15.929 4.298 6.596 134 HG2 PRO 14 HG2 PRO 14 16.312 2.157 5.083 135 HG3 PRO 14 HG1 PRO 14 17.643 3.261 5.472 136 HD2 PRO 14 HD2 PRO 14 17.096 0.526 6.541 137 HD3 PRO 14 HD1 PRO 14 18.651 1.344 6.275 138 H MET 15 HN MET 15 14.844 1.570 8.452 139 HA MET 15 HA MET 15 13.195 1.171 9.980 140 HB2 MET 15 HB2 MET 15 15.572 1.845 11.658 141 HB3 MET 15 HB1 MET 15 14.004 1.699 12.451 142 HG2 MET 15 HG2 MET 15 13.707 -0.543 11.561 143 HG3 MET 15 HG1 MET 15 15.183 -0.397 10.608 144 HE1 MET 15 HE1 MET 15 18.051 -0.903 12.864 145 HE2 MET 15 HE2 MET 15 17.493 0.519 11.987 146 HE3 MET 15 HE3 MET 15 17.332 -1.076 11.258 147 HA PRO 16 HA PRO 16 10.657 4.746 10.549 148 HB2 PRO 16 HB2 PRO 16 10.455 3.910 13.422 149 HB3 PRO 16 HB1 PRO 16 9.167 4.400 12.304 150 HG2 PRO 16 HG2 PRO 16 9.604 1.849 12.910 151 HG3 PRO 16 HG1 PRO 16 9.093 2.349 11.288 152 HD2 PRO 16 HD2 PRO 16 11.723 1.340 12.190 153 HD3 PRO 16 HD1 PRO 16 11.006 1.337 10.564 154 H PHE 17 HN PHE 17 13.038 4.057 13.066 155 HA PHE 17 HA PHE 17 13.219 6.746 14.018 156 HB2 PHE 17 HB2 PHE 17 15.545 5.078 14.530 157 HB3 PHE 17 HB1 PHE 17 14.406 5.792 15.669 158 HD1 PHE 17 HD1 PHE 17 11.874 4.654 15.232 159 HD2 PHE 17 HD2 PHE 17 15.702 2.764 14.756 160 HE1 PHE 17 HE1 PHE 17 10.822 2.435 15.578 161 HE2 PHE 17 HE2 PHE 17 14.650 0.546 15.098 162 HZ PHE 17 HZ PHE 17 12.210 0.382 15.509 Start of MODEL 72 1 H1 LYS 1 HT1 LYS 1 13.345 11.127 -7.303 2 H2 LYS 1 HT2 LYS 1 13.215 9.858 -6.182 3 H3 LYS 1 HT3 LYS 1 13.464 11.449 -5.643 4 HA LYS 1 HA LYS 1 11.175 10.776 -5.320 5 HB2 LYS 1 HB2 LYS 1 10.146 12.629 -6.827 6 HB3 LYS 1 HB1 LYS 1 11.345 13.100 -5.627 7 HG2 LYS 1 HG2 LYS 1 11.921 14.200 -7.695 8 HG3 LYS 1 HG1 LYS 1 13.108 12.930 -7.433 9 HD2 LYS 1 HD2 LYS 1 12.174 11.548 -9.099 10 HD3 LYS 1 HD1 LYS 1 10.639 12.414 -9.086 11 HE2 LYS 1 HE2 LYS 1 13.108 13.937 -9.804 12 HE3 LYS 1 HE1 LYS 1 12.427 12.838 -11.004 13 HZ1 LYS 1 HZ1 LYS 1 10.320 14.263 -9.872 14 HZ2 LYS 1 HZ2 LYS 1 10.911 14.360 -11.462 15 HZ3 LYS 1 HZ3 LYS 1 11.525 15.392 -10.261 16 H PHE 2 HN PHE 2 12.241 8.793 -7.055 17 HA PHE 2 HA PHE 2 9.969 8.459 -8.916 18 HB2 PHE 2 HB2 PHE 2 11.598 7.044 -10.266 19 HB3 PHE 2 HB1 PHE 2 11.868 8.785 -10.292 20 HD1 PHE 2 HD1 PHE 2 13.518 9.728 -8.484 21 HD2 PHE 2 HD2 PHE 2 13.355 5.608 -9.690 22 HE1 PHE 2 HE1 PHE 2 15.813 9.384 -7.616 23 HE2 PHE 2 HE2 PHE 2 15.652 5.265 -8.823 24 HZ PHE 2 HZ PHE 2 16.882 7.153 -7.786 25 H ARG 3 HN ARG 3 12.579 6.378 -7.698 26 HA ARG 3 HA ARG 3 10.587 4.627 -6.440 27 HB2 ARG 3 HB2 ARG 3 12.760 3.563 -8.252 28 HB3 ARG 3 HB1 ARG 3 11.448 2.655 -7.499 29 HG2 ARG 3 HG2 ARG 3 9.803 3.953 -8.815 30 HG3 ARG 3 HG1 ARG 3 11.123 4.837 -9.582 31 HD2 ARG 3 HD2 ARG 3 11.055 1.831 -9.662 32 HD3 ARG 3 HD1 ARG 3 10.124 2.777 -10.822 33 HE ARG 3 HE ARG 3 12.788 3.741 -10.738 34 HH11 ARG 3 HH21 ARG 3 10.889 1.031 -11.756 35 HH12 ARG 3 HH22 ARG 3 11.955 0.596 -13.049 36 HH21 ARG 3 HH11 ARG 3 14.188 3.175 -12.433 37 HH22 ARG 3 HH12 ARG 3 13.822 1.809 -13.433 38 H ARG 4 HN ARG 4 13.939 5.596 -6.891 39 HA ARG 4 HA ARG 4 15.814 5.318 -5.572 40 HB2 ARG 4 HB2 ARG 4 13.658 5.765 -3.503 41 HB3 ARG 4 HB1 ARG 4 15.385 5.796 -3.148 42 HG2 ARG 4 HG2 ARG 4 15.504 7.926 -3.856 43 HG3 ARG 4 HG1 ARG 4 14.916 7.440 -5.447 44 HD2 ARG 4 HD2 ARG 4 13.233 8.165 -3.045 45 HD3 ARG 4 HD1 ARG 4 13.407 9.097 -4.529 46 HE ARG 4 HE ARG 4 12.490 6.538 -5.226 47 HH11 ARG 4 HH21 ARG 4 11.478 9.338 -3.459 48 HH12 ARG 4 HH22 ARG 4 9.793 9.097 -3.774 49 HH21 ARG 4 HH11 ARG 4 10.281 6.217 -5.643 50 HH22 ARG 4 HH12 ARG 4 9.115 7.331 -5.010 51 H GLN 5 HN GLN 5 13.953 2.903 -6.105 52 HA GLN 5 HA GLN 5 13.964 1.106 -3.998 53 HB2 GLN 5 HB2 GLN 5 13.954 -0.666 -5.706 54 HB3 GLN 5 HB1 GLN 5 12.873 0.655 -6.153 55 HG2 GLN 5 HG2 GLN 5 15.331 1.421 -7.216 56 HG3 GLN 5 HG1 GLN 5 15.267 -0.317 -7.511 57 HE21 GLN 5 HE21 GLN 5 14.868 2.133 -9.362 58 HE22 GLN 5 HE22 GLN 5 13.400 1.803 -10.147 59 H ARG 6 HN ARG 6 15.870 1.436 -2.771 60 HA ARG 6 HA ARG 6 18.293 0.204 -3.944 61 HB2 ARG 6 HB2 ARG 6 17.922 2.752 -2.521 62 HB3 ARG 6 HB1 ARG 6 19.252 1.779 -1.902 63 HG2 ARG 6 HG2 ARG 6 20.006 3.271 -3.719 64 HG3 ARG 6 HG1 ARG 6 20.187 1.575 -4.163 65 HD2 ARG 6 HD2 ARG 6 18.550 1.679 -5.758 66 HD3 ARG 6 HD1 ARG 6 17.590 2.836 -4.842 67 HE ARG 6 HE ARG 6 18.675 4.539 -5.959 68 HH11 ARG 6 HH21 ARG 6 20.416 1.566 -6.261 69 HH12 ARG 6 HH22 ARG 6 21.565 2.192 -7.396 70 HH21 ARG 6 HH11 ARG 6 20.180 5.371 -7.446 71 HH22 ARG 6 HH12 ARG 6 21.431 4.347 -8.067 72 HA PRO 7 HA PRO 7 16.652 -1.991 -0.047 73 HB2 PRO 7 HB2 PRO 7 16.368 -4.449 -1.288 74 HB3 PRO 7 HB1 PRO 7 15.054 -3.279 -1.065 75 HG2 PRO 7 HG2 PRO 7 16.722 -3.818 -3.469 76 HG3 PRO 7 HG1 PRO 7 14.993 -3.446 -3.352 77 HD2 PRO 7 HD2 PRO 7 16.804 -1.577 -4.110 78 HD3 PRO 7 HD1 PRO 7 15.354 -1.160 -3.166 79 H ARG 8 HN ARG 8 19.027 -2.522 -2.520 80 HA ARG 8 HA ARG 8 20.497 -4.649 -1.446 81 HB2 ARG 8 HB2 ARG 8 21.554 -2.247 -2.956 82 HB3 ARG 8 HB1 ARG 8 22.368 -3.802 -2.768 83 HG2 ARG 8 HG2 ARG 8 21.322 -4.452 -4.659 84 HG3 ARG 8 HG1 ARG 8 19.830 -4.473 -3.718 85 HD2 ARG 8 HD2 ARG 8 19.598 -3.083 -5.751 86 HD3 ARG 8 HD1 ARG 8 19.413 -2.124 -4.284 87 HE ARG 8 HE ARG 8 22.117 -2.040 -5.034 88 HH11 ARG 8 HH21 ARG 8 19.001 -1.051 -6.171 89 HH12 ARG 8 HH22 ARG 8 19.601 0.324 -7.033 90 HH21 ARG 8 HH11 ARG 8 22.910 -0.238 -6.165 91 HH22 ARG 8 HH12 ARG 8 21.813 0.786 -7.031 92 H LEU 9 HN LEU 9 20.353 -1.278 -0.533 93 HA LEU 9 HA LEU 9 22.324 -1.816 1.611 94 HB2 LEU 9 HB2 LEU 9 22.984 0.548 1.479 95 HB3 LEU 9 HB1 LEU 9 23.260 -0.275 -0.056 96 HG LEU 9 HG LEU 9 20.599 0.683 -0.139 97 HD11 LEU 9 HD11 LEU 9 21.310 2.182 1.749 98 HD12 LEU 9 HD12 LEU 9 20.843 3.060 0.292 99 HD13 LEU 9 HD13 LEU 9 22.549 2.853 0.688 100 HD21 LEU 9 HD21 LEU 9 22.047 0.460 -2.078 101 HD22 LEU 9 HD22 LEU 9 23.179 1.641 -1.417 102 HD23 LEU 9 HD23 LEU 9 21.571 2.152 -1.934 103 H SER 10 HN SER 10 19.146 -1.034 0.844 104 HA SER 10 HA SER 10 18.696 0.338 3.415 105 HB2 SER 10 HB2 SER 10 17.028 0.117 0.914 106 HB3 SER 10 HB1 SER 10 16.395 0.753 2.428 107 HG SER 10 HG SER 10 18.084 1.889 0.602 108 H HIS 11 HN HIS 11 19.202 -2.560 3.033 109 HA HIS 11 HA HIS 11 16.668 -3.861 3.555 110 HB2 HIS 11 HB2 HIS 11 17.974 -5.890 3.693 111 HB3 HIS 11 HB1 HIS 11 18.543 -4.952 2.314 112 HD2 HIS 11 HD2 HIS 11 20.409 -2.877 4.339 113 HE1 HIS 11 HE1 HIS 11 22.550 -6.453 5.007 114 HE2 HIS 11 HE2 HIS 11 22.637 -3.924 5.208 115 H LYS 12 HN LYS 12 18.752 -2.016 5.378 116 HA LYS 12 HA LYS 12 17.522 -2.899 7.852 117 HB2 LYS 12 HB2 LYS 12 19.922 -4.088 7.171 118 HB3 LYS 12 HB1 LYS 12 20.420 -2.753 8.211 119 HG2 LYS 12 HG2 LYS 12 18.747 -3.493 9.905 120 HG3 LYS 12 HG1 LYS 12 18.366 -4.878 8.882 121 HD2 LYS 12 HD2 LYS 12 21.151 -4.916 9.069 122 HD3 LYS 12 HD1 LYS 12 20.614 -4.490 10.695 123 HE2 LYS 12 HE2 LYS 12 20.717 -6.913 10.523 124 HE3 LYS 12 HE1 LYS 12 19.025 -6.425 10.620 125 HZ1 LYS 12 HZ1 LYS 12 18.912 -6.549 8.193 126 HZ2 LYS 12 HZ2 LYS 12 19.326 -8.047 8.882 127 HZ3 LYS 12 HZ3 LYS 12 20.519 -7.091 8.141 128 H GLY 13 HN GLY 13 18.552 -0.533 5.869 129 HA2 GLY 13 HA2 GLY 13 18.502 1.451 8.021 130 HA3 GLY 13 HA1 GLY 13 19.927 1.432 6.987 131 HA PRO 14 HA PRO 14 15.945 2.362 4.172 132 HB2 PRO 14 HB2 PRO 14 14.438 3.659 6.406 133 HB3 PRO 14 HB1 PRO 14 13.827 2.740 5.017 134 HG2 PRO 14 HG2 PRO 14 13.925 1.654 7.434 135 HG3 PRO 14 HG1 PRO 14 14.296 0.707 5.981 136 HD2 PRO 14 HD2 PRO 14 16.161 1.778 8.055 137 HD3 PRO 14 HD1 PRO 14 16.289 0.301 7.073 138 H MET 15 HN MET 15 14.822 4.745 3.910 139 HA MET 15 HA MET 15 15.236 6.939 3.435 140 HB2 MET 15 HB2 MET 15 16.330 6.581 6.189 141 HB3 MET 15 HB1 MET 15 16.678 8.088 5.347 142 HG2 MET 15 HG2 MET 15 14.380 8.621 5.109 143 HG3 MET 15 HG1 MET 15 13.875 6.977 5.491 144 HE1 MET 15 HE1 MET 15 14.478 5.801 7.398 145 HE2 MET 15 HE2 MET 15 13.918 6.403 8.954 146 HE3 MET 15 HE3 MET 15 15.638 6.424 8.577 147 HA PRO 16 HA PRO 16 18.935 7.406 1.058 148 HB2 PRO 16 HB2 PRO 16 19.367 9.948 2.588 149 HB3 PRO 16 HB1 PRO 16 19.466 9.662 0.840 150 HG2 PRO 16 HG2 PRO 16 17.358 10.839 1.953 151 HG3 PRO 16 HG1 PRO 16 17.193 9.743 0.570 152 HD2 PRO 16 HD2 PRO 16 16.420 9.318 3.392 153 HD3 PRO 16 HD1 PRO 16 15.815 8.528 1.921 154 H PHE 17 HN PHE 17 19.172 8.247 4.493 155 HA PHE 17 HA PHE 17 21.973 7.837 4.723 156 HB2 PHE 17 HB2 PHE 17 20.483 7.390 7.174 157 HB3 PHE 17 HB1 PHE 17 21.640 8.659 6.785 158 HD1 PHE 17 HD1 PHE 17 20.561 10.235 4.716 159 HD2 PHE 17 HD2 PHE 17 18.432 8.245 7.872 160 HE1 PHE 17 HE1 PHE 17 18.707 11.865 4.493 161 HE2 PHE 17 HE2 PHE 17 16.577 9.873 7.647 162 HZ PHE 17 HZ PHE 17 16.713 11.683 5.957 Start of MODEL 73 1 H1 LYS 1 HT1 LYS 1 8.851 5.268 -13.830 2 H2 LYS 1 HT2 LYS 1 9.491 6.035 -15.204 3 H3 LYS 1 HT3 LYS 1 10.410 5.935 -13.778 4 HA LYS 1 HA LYS 1 9.636 3.341 -14.533 5 HB2 LYS 1 HB2 LYS 1 10.887 3.248 -16.693 6 HB3 LYS 1 HB1 LYS 1 9.417 4.216 -16.799 7 HG2 LYS 1 HG2 LYS 1 10.635 5.983 -17.467 8 HG3 LYS 1 HG1 LYS 1 11.519 5.940 -15.941 9 HD2 LYS 1 HD2 LYS 1 13.100 4.317 -16.866 10 HD3 LYS 1 HD1 LYS 1 12.193 4.265 -18.378 11 HE2 LYS 1 HE2 LYS 1 12.742 6.530 -18.900 12 HE3 LYS 1 HE1 LYS 1 13.352 6.830 -17.273 13 HZ1 LYS 1 HZ1 LYS 1 15.340 6.142 -17.910 14 HZ2 LYS 1 HZ2 LYS 1 14.763 5.903 -19.491 15 HZ3 LYS 1 HZ3 LYS 1 14.713 4.633 -18.364 16 H PHE 2 HN PHE 2 11.976 2.328 -15.342 17 HA PHE 2 HA PHE 2 14.219 2.001 -14.859 18 HB2 PHE 2 HB2 PHE 2 14.136 4.661 -14.582 19 HB3 PHE 2 HB1 PHE 2 14.362 4.227 -12.888 20 HD1 PHE 2 HD1 PHE 2 15.674 3.256 -16.271 21 HD2 PHE 2 HD2 PHE 2 16.553 3.971 -12.126 22 HE1 PHE 2 HE1 PHE 2 18.080 2.841 -16.708 23 HE2 PHE 2 HE2 PHE 2 18.956 3.556 -12.564 24 HZ PHE 2 HZ PHE 2 19.721 2.990 -14.854 25 H ARG 3 HN ARG 3 15.235 2.738 -12.128 26 HA ARG 3 HA ARG 3 13.823 0.616 -10.629 27 HB2 ARG 3 HB2 ARG 3 16.685 1.543 -10.359 28 HB3 ARG 3 HB1 ARG 3 15.946 0.172 -9.533 29 HG2 ARG 3 HG2 ARG 3 16.265 0.450 -12.539 30 HG3 ARG 3 HG1 ARG 3 17.270 -0.556 -11.498 31 HD2 ARG 3 HD2 ARG 3 15.756 -2.161 -12.108 32 HD3 ARG 3 HD1 ARG 3 14.845 -1.476 -10.766 33 HE ARG 3 HE ARG 3 14.282 -0.078 -13.189 34 HH11 ARG 3 HH21 ARG 3 13.705 -3.034 -11.480 35 HH12 ARG 3 HH22 ARG 3 12.170 -3.324 -12.225 36 HH21 ARG 3 HH11 ARG 3 12.268 -0.453 -14.168 37 HH22 ARG 3 HH12 ARG 3 11.356 -1.865 -13.746 38 H ARG 4 HN ARG 4 15.950 3.388 -9.928 39 HA ARG 4 HA ARG 4 15.909 4.989 -8.300 40 HB2 ARG 4 HB2 ARG 4 12.939 4.524 -8.529 41 HB3 ARG 4 HB1 ARG 4 13.686 5.865 -7.661 42 HG2 ARG 4 HG2 ARG 4 13.982 7.004 -9.575 43 HG3 ARG 4 HG1 ARG 4 14.869 5.651 -10.277 44 HD2 ARG 4 HD2 ARG 4 11.882 6.046 -10.261 45 HD3 ARG 4 HD1 ARG 4 12.947 6.100 -11.657 46 HE ARG 4 HE ARG 4 13.412 3.626 -10.838 47 HH11 ARG 4 HH21 ARG 4 10.434 5.378 -11.048 48 HH12 ARG 4 HH22 ARG 4 9.464 3.964 -11.270 49 HH21 ARG 4 HH11 ARG 4 12.142 1.770 -11.118 50 HH22 ARG 4 HH12 ARG 4 10.429 1.922 -11.314 51 H GLN 5 HN GLN 5 14.828 1.858 -7.654 52 HA GLN 5 HA GLN 5 14.706 2.360 -4.755 53 HB2 GLN 5 HB2 GLN 5 13.581 0.169 -4.621 54 HB3 GLN 5 HB1 GLN 5 12.715 1.288 -5.672 55 HG2 GLN 5 HG2 GLN 5 12.737 -0.498 -7.099 56 HG3 GLN 5 HG1 GLN 5 14.329 0.134 -7.502 57 HE21 GLN 5 HE21 GLN 5 15.764 -1.580 -7.641 58 HE22 GLN 5 HE22 GLN 5 15.819 -2.895 -6.567 59 H ARG 6 HN ARG 6 16.467 1.860 -3.639 60 HA ARG 6 HA ARG 6 18.268 -0.244 -4.681 61 HB2 ARG 6 HB2 ARG 6 18.791 2.478 -3.729 62 HB3 ARG 6 HB1 ARG 6 19.821 1.260 -2.979 63 HG2 ARG 6 HG2 ARG 6 20.847 2.110 -5.052 64 HG3 ARG 6 HG1 ARG 6 20.441 0.401 -5.208 65 HD2 ARG 6 HD2 ARG 6 18.242 2.162 -5.986 66 HD3 ARG 6 HD1 ARG 6 19.684 2.397 -6.968 67 HE ARG 6 HE ARG 6 18.034 0.003 -6.850 68 HH11 ARG 6 HH21 ARG 6 21.038 1.471 -7.735 69 HH12 ARG 6 HH22 ARG 6 21.423 0.281 -8.933 70 HH21 ARG 6 HH11 ARG 6 18.526 -1.555 -8.426 71 HH22 ARG 6 HH12 ARG 6 20.003 -1.432 -9.323 72 HA PRO 7 HA PRO 7 16.841 -1.603 -0.512 73 HB2 PRO 7 HB2 PRO 7 16.028 -4.087 -1.164 74 HB3 PRO 7 HB1 PRO 7 15.022 -2.662 -1.494 75 HG2 PRO 7 HG2 PRO 7 16.713 -4.249 -3.350 76 HG3 PRO 7 HG1 PRO 7 15.124 -3.511 -3.616 77 HD2 PRO 7 HD2 PRO 7 17.545 -2.407 -4.436 78 HD3 PRO 7 HD1 PRO 7 16.031 -1.502 -4.232 79 H ARG 8 HN ARG 8 19.453 -2.060 -2.327 80 HA ARG 8 HA ARG 8 20.530 -4.533 -1.412 81 HB2 ARG 8 HB2 ARG 8 21.817 -2.059 -2.574 82 HB3 ARG 8 HB1 ARG 8 22.703 -3.541 -2.213 83 HG2 ARG 8 HG2 ARG 8 21.960 -4.526 -4.099 84 HG3 ARG 8 HG1 ARG 8 20.287 -4.134 -3.705 85 HD2 ARG 8 HD2 ARG 8 21.176 -3.116 -5.863 86 HD3 ARG 8 HD1 ARG 8 20.446 -1.984 -4.728 87 HE ARG 8 HE ARG 8 23.097 -1.950 -4.063 88 HH11 ARG 8 HH21 ARG 8 21.288 -1.545 -6.987 89 HH12 ARG 8 HH22 ARG 8 22.433 -0.465 -7.706 90 HH21 ARG 8 HH11 ARG 8 24.602 -0.535 -5.002 91 HH22 ARG 8 HH12 ARG 8 24.309 0.108 -6.584 92 H LEU 9 HN LEU 9 20.445 -1.284 -0.138 93 HA LEU 9 HA LEU 9 21.854 -2.240 2.274 94 HB2 LEU 9 HB2 LEU 9 22.945 -0.011 2.448 95 HB3 LEU 9 HB1 LEU 9 23.462 -0.913 1.022 96 HG LEU 9 HG LEU 9 21.123 0.576 0.326 97 HD11 LEU 9 HD11 LEU 9 23.333 2.258 1.546 98 HD12 LEU 9 HD12 LEU 9 21.746 2.006 2.275 99 HD13 LEU 9 HD13 LEU 9 21.885 2.859 0.738 100 HD21 LEU 9 HD21 LEU 9 22.729 1.628 -1.272 101 HD22 LEU 9 HD22 LEU 9 22.867 -0.131 -1.237 102 HD23 LEU 9 HD23 LEU 9 24.056 0.865 -0.398 103 H SER 10 HN SER 10 19.046 -1.153 1.049 104 HA SER 10 HA SER 10 18.375 0.654 3.259 105 HB2 SER 10 HB2 SER 10 17.685 0.799 0.668 106 HB3 SER 10 HB1 SER 10 16.329 -0.155 1.262 107 HG SER 10 HG SER 10 17.237 2.368 2.199 108 H HIS 11 HN HIS 11 18.781 -2.412 3.318 109 HA HIS 11 HA HIS 11 16.279 -2.998 4.781 110 HB2 HIS 11 HB2 HIS 11 16.124 -5.132 3.862 111 HB3 HIS 11 HB1 HIS 11 16.663 -4.178 2.480 112 HD2 HIS 11 HD2 HIS 11 19.837 -4.105 2.794 113 HE1 HIS 11 HE1 HIS 11 19.681 -8.262 3.512 114 HE2 HIS 11 HE2 HIS 11 21.202 -6.329 2.882 115 H LYS 12 HN LYS 12 19.225 -2.168 5.377 116 HA LYS 12 HA LYS 12 19.441 -3.775 7.771 117 HB2 LYS 12 HB2 LYS 12 20.586 -5.036 5.786 118 HB3 LYS 12 HB1 LYS 12 21.858 -3.831 5.995 119 HG2 LYS 12 HG2 LYS 12 22.608 -5.440 7.477 120 HG3 LYS 12 HG1 LYS 12 21.579 -4.499 8.558 121 HD2 LYS 12 HD2 LYS 12 20.764 -6.627 8.977 122 HD3 LYS 12 HD1 LYS 12 19.703 -6.148 7.653 123 HE2 LYS 12 HE2 LYS 12 21.483 -7.182 6.097 124 HE3 LYS 12 HE1 LYS 12 22.125 -7.945 7.552 125 HZ1 LYS 12 HZ1 LYS 12 19.254 -8.154 7.138 126 HZ2 LYS 12 HZ2 LYS 12 20.354 -9.301 7.739 127 HZ3 LYS 12 HZ3 LYS 12 20.227 -9.035 6.065 128 H GLY 13 HN GLY 13 21.491 -1.740 5.664 129 HA2 GLY 13 HA2 GLY 13 22.282 0.420 6.089 130 HA3 GLY 13 HA1 GLY 13 21.594 0.331 7.708 131 HA PRO 14 HA PRO 14 25.795 -2.332 7.616 132 HB2 PRO 14 HB2 PRO 14 27.003 -0.607 5.487 133 HB3 PRO 14 HB1 PRO 14 27.275 -2.326 5.833 134 HG2 PRO 14 HG2 PRO 14 25.753 -1.570 3.799 135 HG3 PRO 14 HG1 PRO 14 25.336 -2.982 4.785 136 HD2 PRO 14 HD2 PRO 14 24.069 -0.281 4.741 137 HD3 PRO 14 HD1 PRO 14 23.343 -1.865 5.100 138 H MET 15 HN MET 15 25.455 1.125 7.018 139 HA MET 15 HA MET 15 27.733 1.881 8.595 140 HB2 MET 15 HB2 MET 15 26.123 4.121 8.455 141 HB3 MET 15 HB1 MET 15 27.373 3.686 7.291 142 HG2 MET 15 HG2 MET 15 24.532 2.669 7.084 143 HG3 MET 15 HG1 MET 15 25.066 4.162 6.316 144 HE1 MET 15 HE1 MET 15 24.115 3.178 4.264 145 HE2 MET 15 HE2 MET 15 25.200 2.476 3.068 146 HE3 MET 15 HE3 MET 15 25.582 4.040 3.783 147 HA PRO 16 HA PRO 16 26.314 2.020 12.770 148 HB2 PRO 16 HB2 PRO 16 26.412 5.008 12.576 149 HB3 PRO 16 HB1 PRO 16 27.072 3.943 13.833 150 HG2 PRO 16 HG2 PRO 16 28.615 5.057 11.973 151 HG3 PRO 16 HG1 PRO 16 28.930 3.431 12.603 152 HD2 PRO 16 HD2 PRO 16 27.914 4.242 9.945 153 HD3 PRO 16 HD1 PRO 16 28.743 2.748 10.434 154 H PHE 17 HN PHE 17 24.887 4.430 10.605 155 HA PHE 17 HA PHE 17 22.495 4.831 12.073 156 HB2 PHE 17 HB2 PHE 17 22.265 5.221 9.193 157 HB3 PHE 17 HB1 PHE 17 22.111 6.393 10.499 158 HD1 PHE 17 HD1 PHE 17 24.591 6.570 11.822 159 HD2 PHE 17 HD2 PHE 17 23.898 5.837 7.646 160 HE1 PHE 17 HE1 PHE 17 26.841 7.466 11.291 161 HE2 PHE 17 HE2 PHE 17 26.147 6.731 7.116 162 HZ PHE 17 HZ PHE 17 27.619 7.545 8.938 Start of MODEL 74 1 H1 LYS 1 HT1 LYS 1 11.643 3.740 -12.597 2 H2 LYS 1 HT2 LYS 1 11.696 2.581 -11.355 3 H3 LYS 1 HT3 LYS 1 13.099 3.440 -11.782 4 HA LYS 1 HA LYS 1 12.629 4.901 -10.206 5 HB2 LYS 1 HB2 LYS 1 10.911 6.538 -10.694 6 HB3 LYS 1 HB1 LYS 1 11.644 6.046 -12.219 7 HG2 LYS 1 HG2 LYS 1 9.504 5.679 -12.892 8 HG3 LYS 1 HG1 LYS 1 9.651 4.187 -11.967 9 HD2 LYS 1 HD2 LYS 1 7.687 5.103 -11.091 10 HD3 LYS 1 HD1 LYS 1 8.890 5.683 -9.941 11 HE2 LYS 1 HE2 LYS 1 7.636 7.608 -10.466 12 HE3 LYS 1 HE1 LYS 1 9.072 7.755 -11.477 13 HZ1 LYS 1 HZ1 LYS 1 7.060 8.185 -12.740 14 HZ2 LYS 1 HZ2 LYS 1 6.452 6.651 -12.336 15 HZ3 LYS 1 HZ3 LYS 1 7.835 6.788 -13.313 16 H PHE 2 HN PHE 2 11.543 5.199 -8.247 17 HA PHE 2 HA PHE 2 9.015 4.207 -7.566 18 HB2 PHE 2 HB2 PHE 2 10.702 2.065 -7.919 19 HB3 PHE 2 HB1 PHE 2 10.885 2.383 -6.200 20 HD1 PHE 2 HD1 PHE 2 8.099 2.367 -8.729 21 HD2 PHE 2 HD2 PHE 2 9.425 1.232 -4.801 22 HE1 PHE 2 HE1 PHE 2 5.912 1.280 -8.301 23 HE2 PHE 2 HE2 PHE 2 7.238 0.149 -4.375 24 HZ PHE 2 HZ PHE 2 5.480 0.172 -6.124 25 H ARG 3 HN ARG 3 9.767 3.274 -4.894 26 HA ARG 3 HA ARG 3 10.479 5.894 -3.763 27 HB2 ARG 3 HB2 ARG 3 9.242 3.495 -2.398 28 HB3 ARG 3 HB1 ARG 3 9.407 5.119 -1.733 29 HG2 ARG 3 HG2 ARG 3 7.794 4.393 -4.197 30 HG3 ARG 3 HG1 ARG 3 7.121 4.725 -2.601 31 HD2 ARG 3 HD2 ARG 3 6.924 6.827 -3.526 32 HD3 ARG 3 HD1 ARG 3 8.552 6.963 -2.868 33 HE ARG 3 HE ARG 3 8.707 5.923 -5.490 34 HH11 ARG 3 HH21 ARG 3 7.891 8.805 -3.756 35 HH12 ARG 3 HH22 ARG 3 8.349 9.871 -5.041 36 HH21 ARG 3 HH11 ARG 3 9.306 7.316 -7.180 37 HH22 ARG 3 HH12 ARG 3 9.149 9.030 -6.979 38 H ARG 4 HN ARG 4 10.835 2.659 -2.345 39 HA ARG 4 HA ARG 4 13.688 3.249 -1.901 40 HB2 ARG 4 HB2 ARG 4 13.173 1.371 -0.008 41 HB3 ARG 4 HB1 ARG 4 13.070 3.097 0.279 42 HG2 ARG 4 HG2 ARG 4 10.662 1.695 -0.828 43 HG3 ARG 4 HG1 ARG 4 11.048 1.493 0.879 44 HD2 ARG 4 HD2 ARG 4 9.554 3.539 -0.029 45 HD3 ARG 4 HD1 ARG 4 10.578 3.662 1.396 46 HE ARG 4 HE ARG 4 11.992 4.328 -1.014 47 HH11 ARG 4 HH21 ARG 4 9.773 5.464 1.388 48 HH12 ARG 4 HH22 ARG 4 10.213 7.128 1.204 49 HH21 ARG 4 HH11 ARG 4 12.574 6.509 -1.258 50 HH22 ARG 4 HH12 ARG 4 11.798 7.721 -0.294 51 H GLN 5 HN GLN 5 13.030 2.156 -4.292 52 HA GLN 5 HA GLN 5 13.138 -0.726 -4.213 53 HB2 GLN 5 HB2 GLN 5 13.427 -0.552 -6.666 54 HB3 GLN 5 HB1 GLN 5 12.044 0.375 -6.090 55 HG2 GLN 5 HG2 GLN 5 12.984 2.037 -7.347 56 HG3 GLN 5 HG1 GLN 5 13.986 2.266 -5.915 57 HE21 GLN 5 HE21 GLN 5 16.224 1.913 -6.145 58 HE22 GLN 5 HE22 GLN 5 16.943 1.268 -7.541 59 H ARG 6 HN ARG 6 15.233 0.494 -2.725 60 HA ARG 6 HA ARG 6 17.532 -0.668 -4.137 61 HB2 ARG 6 HB2 ARG 6 18.937 1.266 -3.320 62 HB3 ARG 6 HB1 ARG 6 17.798 1.666 -4.607 63 HG2 ARG 6 HG2 ARG 6 16.761 1.931 -1.839 64 HG3 ARG 6 HG1 ARG 6 17.998 3.096 -2.312 65 HD2 ARG 6 HD2 ARG 6 15.435 2.528 -3.830 66 HD3 ARG 6 HD1 ARG 6 15.742 3.944 -2.831 67 HE ARG 6 HE ARG 6 17.691 3.549 -4.937 68 HH11 ARG 6 HH21 ARG 6 14.637 4.887 -4.011 69 HH12 ARG 6 HH22 ARG 6 14.636 6.095 -5.254 70 HH21 ARG 6 HH11 ARG 6 17.694 5.127 -6.569 71 HH22 ARG 6 HH12 ARG 6 16.366 6.231 -6.701 72 HA PRO 7 HA PRO 7 16.973 -1.537 0.531 73 HB2 PRO 7 HB2 PRO 7 16.502 -4.247 0.219 74 HB3 PRO 7 HB1 PRO 7 15.235 -3.022 0.408 75 HG2 PRO 7 HG2 PRO 7 16.243 -4.339 -2.060 76 HG3 PRO 7 HG1 PRO 7 14.590 -3.871 -1.620 77 HD2 PRO 7 HD2 PRO 7 16.084 -2.413 -3.359 78 HD3 PRO 7 HD1 PRO 7 14.893 -1.665 -2.271 79 H ARG 8 HN ARG 8 18.665 -2.908 -2.176 80 HA ARG 8 HA ARG 8 20.424 -4.712 -1.118 81 HB2 ARG 8 HB2 ARG 8 21.110 -2.490 -3.059 82 HB3 ARG 8 HB1 ARG 8 22.045 -3.966 -2.812 83 HG2 ARG 8 HG2 ARG 8 20.766 -4.884 -4.433 84 HG3 ARG 8 HG1 ARG 8 19.462 -4.901 -3.245 85 HD2 ARG 8 HD2 ARG 8 18.758 -3.780 -5.331 86 HD3 ARG 8 HD1 ARG 8 18.752 -2.665 -3.967 87 HE ARG 8 HE ARG 8 21.264 -2.492 -5.204 88 HH11 ARG 8 HH21 ARG 8 17.925 -1.868 -5.862 89 HH12 ARG 8 HH22 ARG 8 18.243 -0.579 -6.972 90 HH21 ARG 8 HH11 ARG 8 21.688 -0.803 -6.660 91 HH22 ARG 8 HH12 ARG 8 20.373 0.026 -7.423 92 H LEU 9 HN LEU 9 20.312 -1.277 -0.568 93 HA LEU 9 HA LEU 9 22.653 -1.511 1.232 94 HB2 LEU 9 HB2 LEU 9 23.097 0.871 0.791 95 HB3 LEU 9 HB1 LEU 9 23.167 -0.079 -0.693 96 HG LEU 9 HG LEU 9 20.464 0.716 -0.365 97 HD11 LEU 9 HD11 LEU 9 21.309 2.456 1.183 98 HD12 LEU 9 HD12 LEU 9 20.681 3.167 -0.304 99 HD13 LEU 9 HD13 LEU 9 22.422 3.015 -0.066 100 HD21 LEU 9 HD21 LEU 9 20.982 2.014 -2.453 101 HD22 LEU 9 HD22 LEU 9 21.551 0.346 -2.511 102 HD23 LEU 9 HD23 LEU 9 22.690 1.656 -2.200 103 H SER 10 HN SER 10 19.407 -1.340 1.197 104 HA SER 10 HA SER 10 19.338 -0.040 3.830 105 HB2 SER 10 HB2 SER 10 17.649 0.687 1.446 106 HB3 SER 10 HB1 SER 10 17.104 0.994 3.092 107 HG SER 10 HG SER 10 18.208 2.794 2.404 108 H HIS 11 HN HIS 11 19.250 -2.818 2.879 109 HA HIS 11 HA HIS 11 16.590 -3.813 2.990 110 HB2 HIS 11 HB2 HIS 11 17.615 -5.988 3.203 111 HB3 HIS 11 HB1 HIS 11 18.564 -5.041 2.057 112 HD2 HIS 11 HD2 HIS 11 20.103 -3.360 4.687 113 HE1 HIS 11 HE1 HIS 11 21.759 -7.193 5.311 114 HE2 HIS 11 HE2 HIS 11 21.997 -4.724 5.856 115 H LYS 12 HN LYS 12 18.646 -2.539 5.363 116 HA LYS 12 HA LYS 12 16.770 -2.897 7.456 117 HB2 LYS 12 HB2 LYS 12 18.629 -5.060 7.062 118 HB3 LYS 12 HB1 LYS 12 18.976 -4.261 8.596 119 HG2 LYS 12 HG2 LYS 12 16.708 -4.561 9.353 120 HG3 LYS 12 HG1 LYS 12 16.194 -5.127 7.764 121 HD2 LYS 12 HD2 LYS 12 16.518 -7.030 9.285 122 HD3 LYS 12 HD1 LYS 12 17.697 -7.076 7.973 123 HE2 LYS 12 HE2 LYS 12 18.427 -5.651 10.507 124 HE3 LYS 12 HE1 LYS 12 18.478 -7.414 10.479 125 HZ1 LYS 12 HZ1 LYS 12 20.473 -5.830 9.653 126 HZ2 LYS 12 HZ2 LYS 12 19.673 -6.127 8.184 127 HZ3 LYS 12 HZ3 LYS 12 20.241 -7.424 9.123 128 H GLY 13 HN GLY 13 17.093 -0.710 7.754 129 HA2 GLY 13 HA2 GLY 13 19.195 0.062 9.507 130 HA3 GLY 13 HA1 GLY 13 19.499 0.674 7.885 131 HA PRO 14 HA PRO 14 16.654 4.026 7.975 132 HB2 PRO 14 HB2 PRO 14 14.501 2.407 6.663 133 HB3 PRO 14 HB1 PRO 14 15.113 4.020 6.243 134 HG2 PRO 14 HG2 PRO 14 15.815 1.890 4.833 135 HG3 PRO 14 HG1 PRO 14 16.974 3.184 5.180 136 HD2 PRO 14 HD2 PRO 14 16.807 0.447 6.355 137 HD3 PRO 14 HD1 PRO 14 18.230 1.477 6.088 138 H MET 15 HN MET 15 15.350 0.927 8.968 139 HA MET 15 HA MET 15 13.930 0.293 10.640 140 HB2 MET 15 HB2 MET 15 15.105 2.845 11.674 141 HB3 MET 15 HB1 MET 15 13.794 2.084 12.571 142 HG2 MET 15 HG2 MET 15 15.039 0.049 12.830 143 HG3 MET 15 HG1 MET 15 16.268 0.584 11.685 144 HE1 MET 15 HE1 MET 15 18.533 2.896 13.447 145 HE2 MET 15 HE2 MET 15 17.383 3.156 12.139 146 HE3 MET 15 HE3 MET 15 18.293 1.650 12.215 147 HA PRO 16 HA PRO 16 9.798 1.607 9.750 148 HB2 PRO 16 HB2 PRO 16 9.476 1.963 12.710 149 HB3 PRO 16 HB1 PRO 16 8.411 1.134 11.557 150 HG2 PRO 16 HG2 PRO 16 10.034 -0.204 13.183 151 HG3 PRO 16 HG1 PRO 16 9.693 -0.760 11.537 152 HD2 PRO 16 HD2 PRO 16 12.179 0.406 12.639 153 HD3 PRO 16 HD1 PRO 16 11.948 -0.639 11.219 154 H PHE 17 HN PHE 17 11.525 3.427 12.245 155 HA PHE 17 HA PHE 17 10.021 5.827 11.969 156 HB2 PHE 17 HB2 PHE 17 12.740 6.170 12.949 157 HB3 PHE 17 HB1 PHE 17 11.208 6.453 13.773 158 HD1 PHE 17 HD2 PHE 17 9.864 3.997 14.022 159 HD2 PHE 17 HD1 PHE 17 14.106 4.674 14.101 160 HE1 PHE 17 HE2 PHE 17 10.173 1.910 15.324 161 HE2 PHE 17 HE1 PHE 17 14.415 2.587 15.400 162 HZ PHE 17 HZ PHE 17 12.448 1.204 16.013 Start of MODEL 75 1 H1 LYS 1 HT1 LYS 1 4.663 0.931 -9.166 2 H2 LYS 1 HT2 LYS 1 6.174 0.462 -9.786 3 H3 LYS 1 HT3 LYS 1 6.084 1.368 -8.352 4 HA LYS 1 HA LYS 1 5.148 -0.422 -7.148 5 HB2 LYS 1 HB2 LYS 1 4.674 -2.581 -8.315 6 HB3 LYS 1 HB1 LYS 1 3.650 -1.261 -8.881 7 HG2 LYS 1 HG2 LYS 1 4.409 -1.547 -10.977 8 HG3 LYS 1 HG1 LYS 1 6.061 -1.259 -10.428 9 HD2 LYS 1 HD2 LYS 1 6.261 -3.633 -9.776 10 HD3 LYS 1 HD1 LYS 1 4.613 -3.922 -10.336 11 HE2 LYS 1 HE2 LYS 1 6.944 -2.996 -12.039 12 HE3 LYS 1 HE1 LYS 1 6.193 -4.591 -12.078 13 HZ1 LYS 1 HZ1 LYS 1 5.054 -2.000 -12.928 14 HZ2 LYS 1 HZ2 LYS 1 4.058 -3.332 -12.576 15 HZ3 LYS 1 HZ3 LYS 1 5.208 -3.433 -13.823 16 H PHE 2 HN PHE 2 6.213 -2.976 -7.405 17 HA PHE 2 HA PHE 2 8.156 -4.134 -7.024 18 HB2 PHE 2 HB2 PHE 2 8.438 -2.798 -9.509 19 HB3 PHE 2 HB1 PHE 2 9.985 -2.659 -8.680 20 HD1 PHE 2 HD1 PHE 2 10.447 -5.012 -7.225 21 HD2 PHE 2 HD2 PHE 2 8.354 -4.624 -10.956 22 HE1 PHE 2 HE1 PHE 2 10.950 -7.379 -7.752 23 HE2 PHE 2 HE2 PHE 2 8.856 -6.993 -11.483 24 HZ PHE 2 HZ PHE 2 10.154 -8.372 -9.882 25 H ARG 3 HN ARG 3 10.840 -3.278 -7.005 26 HA ARG 3 HA ARG 3 10.868 -1.828 -4.494 27 HB2 ARG 3 HB2 ARG 3 13.113 -3.004 -6.143 28 HB3 ARG 3 HB1 ARG 3 13.282 -2.328 -4.522 29 HG2 ARG 3 HG2 ARG 3 12.057 -4.056 -3.529 30 HG3 ARG 3 HG1 ARG 3 11.252 -4.484 -5.040 31 HD2 ARG 3 HD2 ARG 3 14.229 -4.745 -4.853 32 HD3 ARG 3 HD1 ARG 3 13.214 -5.983 -4.116 33 HE ARG 3 HE ARG 3 12.337 -5.467 -6.768 34 HH11 ARG 3 HH21 ARG 3 14.908 -6.909 -4.953 35 HH12 ARG 3 HH22 ARG 3 15.303 -8.068 -6.176 36 HH21 ARG 3 HH11 ARG 3 12.851 -6.985 -8.374 37 HH22 ARG 3 HH12 ARG 3 14.141 -8.112 -8.114 38 H ARG 4 HN ARG 4 12.992 -1.484 -7.324 39 HA ARG 4 HA ARG 4 13.897 0.342 -8.337 40 HB2 ARG 4 HB2 ARG 4 11.065 1.011 -7.856 41 HB3 ARG 4 HB1 ARG 4 12.108 2.394 -8.156 42 HG2 ARG 4 HG2 ARG 4 11.962 -0.067 -9.925 43 HG3 ARG 4 HG1 ARG 4 11.116 1.443 -10.249 44 HD2 ARG 4 HD2 ARG 4 13.870 0.744 -10.788 45 HD3 ARG 4 HD1 ARG 4 12.955 2.149 -11.328 46 HE ARG 4 HE ARG 4 13.874 2.277 -8.575 47 HH11 ARG 4 HH21 ARG 4 14.554 2.917 -11.911 48 HH12 ARG 4 HH22 ARG 4 15.667 4.199 -11.579 49 HH21 ARG 4 HH11 ARG 4 15.324 3.969 -8.138 50 HH22 ARG 4 HH12 ARG 4 16.105 4.795 -9.443 51 H GLN 5 HN GLN 5 13.384 0.268 -5.098 52 HA GLN 5 HA GLN 5 14.463 2.959 -4.618 53 HB2 GLN 5 HB2 GLN 5 13.852 2.514 -2.248 54 HB3 GLN 5 HB1 GLN 5 12.472 2.431 -3.341 55 HG2 GLN 5 HG2 GLN 5 12.053 0.395 -2.465 56 HG3 GLN 5 HG1 GLN 5 13.475 -0.171 -3.341 57 HE21 GLN 5 HE21 GLN 5 15.478 1.215 -1.825 58 HE22 GLN 5 HE22 GLN 5 15.511 0.550 -0.265 59 H ARG 6 HN ARG 6 15.535 -0.130 -5.104 60 HA ARG 6 HA ARG 6 17.483 -1.253 -4.633 61 HB2 ARG 6 HB2 ARG 6 18.166 1.613 -4.733 62 HB3 ARG 6 HB1 ARG 6 19.345 0.604 -3.896 63 HG2 ARG 6 HG2 ARG 6 19.863 0.742 -6.302 64 HG3 ARG 6 HG1 ARG 6 19.444 -0.908 -5.843 65 HD2 ARG 6 HD2 ARG 6 17.093 0.638 -6.594 66 HD3 ARG 6 HD1 ARG 6 18.275 0.573 -7.894 67 HE ARG 6 HE ARG 6 16.802 -1.679 -6.767 68 HH11 ARG 6 HH21 ARG 6 19.405 -0.533 -8.738 69 HH12 ARG 6 HH22 ARG 6 19.532 -1.994 -9.657 70 HH21 ARG 6 HH11 ARG 6 16.957 -3.593 -7.976 71 HH22 ARG 6 HH12 ARG 6 18.148 -3.727 -9.226 72 HA PRO 7 HA PRO 7 16.873 -0.992 -0.066 73 HB2 PRO 7 HB2 PRO 7 15.846 -3.448 0.337 74 HB3 PRO 7 HB1 PRO 7 14.849 -2.111 -0.268 75 HG2 PRO 7 HG2 PRO 7 16.043 -4.394 -1.746 76 HG3 PRO 7 HG1 PRO 7 14.466 -3.613 -1.950 77 HD2 PRO 7 HD2 PRO 7 16.705 -3.113 -3.530 78 HD3 PRO 7 HD1 PRO 7 15.305 -2.032 -3.378 79 H ARG 8 HN ARG 8 18.908 -2.535 -2.142 80 HA ARG 8 HA ARG 8 20.092 -4.595 -0.636 81 HB2 ARG 8 HB2 ARG 8 21.273 -2.744 -2.719 82 HB3 ARG 8 HB1 ARG 8 22.092 -4.171 -2.084 83 HG2 ARG 8 HG2 ARG 8 20.954 -5.491 -3.506 84 HG3 ARG 8 HG1 ARG 8 19.423 -4.906 -2.854 85 HD2 ARG 8 HD2 ARG 8 19.726 -4.509 -5.329 86 HD3 ARG 8 HD1 ARG 8 19.380 -3.059 -4.390 87 HE ARG 8 HE ARG 8 22.128 -3.200 -4.473 88 HH11 ARG 8 HH21 ARG 8 19.542 -3.156 -6.774 89 HH12 ARG 8 HH22 ARG 8 20.467 -2.357 -8.001 90 HH21 ARG 8 HH11 ARG 8 23.344 -2.153 -6.078 91 HH22 ARG 8 HH12 ARG 8 22.618 -1.789 -7.607 92 H LEU 9 HN LEU 9 20.717 -1.109 -0.741 93 HA LEU 9 HA LEU 9 22.807 -1.366 1.290 94 HB2 LEU 9 HB2 LEU 9 22.975 1.134 0.975 95 HB3 LEU 9 HB1 LEU 9 23.306 0.183 -0.474 96 HG LEU 9 HG LEU 9 20.476 0.721 -0.287 97 HD11 LEU 9 HD11 LEU 9 20.600 3.184 -0.600 98 HD12 LEU 9 HD12 LEU 9 22.321 3.129 -0.215 99 HD13 LEU 9 HD13 LEU 9 21.129 2.696 1.011 100 HD21 LEU 9 HD21 LEU 9 22.643 1.607 -2.221 101 HD22 LEU 9 HD22 LEU 9 20.910 1.698 -2.530 102 HD23 LEU 9 HD23 LEU 9 21.690 0.128 -2.344 103 H SER 10 HN SER 10 19.515 -1.227 1.267 104 HA SER 10 HA SER 10 19.463 -0.119 3.995 105 HB2 SER 10 HB2 SER 10 18.519 1.334 1.882 106 HB3 SER 10 HB1 SER 10 17.072 0.463 2.378 107 HG SER 10 HG SER 10 18.604 2.354 3.744 108 H HIS 11 HN HIS 11 19.487 -2.838 2.990 109 HA HIS 11 HA HIS 11 16.870 -3.953 3.018 110 HB2 HIS 11 HB2 HIS 11 17.992 -6.092 3.197 111 HB3 HIS 11 HB1 HIS 11 18.891 -5.074 2.071 112 HD2 HIS 11 HD2 HIS 11 20.677 -3.358 4.262 113 HE1 HIS 11 HE1 HIS 11 21.958 -7.145 5.620 114 HE2 HIS 11 HE2 HIS 11 22.471 -4.659 5.643 115 H LYS 12 HN LYS 12 18.434 -2.370 5.415 116 HA LYS 12 HA LYS 12 16.766 -3.590 7.465 117 HB2 LYS 12 HB2 LYS 12 19.317 -4.550 7.247 118 HB3 LYS 12 HB1 LYS 12 19.535 -3.230 8.397 119 HG2 LYS 12 HG2 LYS 12 17.662 -4.137 9.759 120 HG3 LYS 12 HG1 LYS 12 17.531 -5.493 8.636 121 HD2 LYS 12 HD2 LYS 12 20.187 -5.588 9.191 122 HD3 LYS 12 HD1 LYS 12 19.571 -4.957 10.718 123 HE2 LYS 12 HE2 LYS 12 19.529 -7.349 10.907 124 HE3 LYS 12 HE1 LYS 12 17.858 -6.835 10.672 125 HZ1 LYS 12 HZ1 LYS 12 18.920 -8.747 9.242 126 HZ2 LYS 12 HZ2 LYS 12 19.451 -7.440 8.296 127 HZ3 LYS 12 HZ3 LYS 12 17.792 -7.670 8.576 128 H GLY 13 HN GLY 13 17.963 -0.951 5.968 129 HA2 GLY 13 HA2 GLY 13 18.622 0.849 8.030 130 HA3 GLY 13 HA1 GLY 13 17.997 1.299 6.447 131 HA PRO 14 HA PRO 14 13.891 2.276 7.687 132 HB2 PRO 14 HB2 PRO 14 12.893 -0.460 6.991 133 HB3 PRO 14 HB1 PRO 14 12.245 1.126 6.530 134 HG2 PRO 14 HG2 PRO 14 13.637 -0.327 4.806 135 HG3 PRO 14 HG1 PRO 14 13.812 1.436 4.876 136 HD2 PRO 14 HD2 PRO 14 15.694 -0.677 5.821 137 HD3 PRO 14 HD1 PRO 14 16.041 0.955 5.206 138 H MET 15 HN MET 15 15.085 -0.833 8.788 139 HA MET 15 HA MET 15 14.908 -1.961 10.765 140 HB2 MET 15 HB2 MET 15 14.589 0.903 11.564 141 HB3 MET 15 HB1 MET 15 14.304 -0.347 12.772 142 HG2 MET 15 HG2 MET 15 16.511 -1.243 12.494 143 HG3 MET 15 HG1 MET 15 16.794 -0.260 11.057 144 HE1 MET 15 HE1 MET 15 17.850 1.833 10.984 145 HE2 MET 15 HE2 MET 15 17.685 3.138 12.156 146 HE3 MET 15 HE3 MET 15 16.259 2.531 11.318 147 HA PRO 16 HA PRO 16 10.791 -3.469 11.358 148 HB2 PRO 16 HB2 PRO 16 11.226 -2.954 14.280 149 HB3 PRO 16 HB1 PRO 16 10.585 -4.402 13.481 150 HG2 PRO 16 HG2 PRO 16 13.080 -4.287 14.393 151 HG3 PRO 16 HG1 PRO 16 12.666 -5.163 12.909 152 HD2 PRO 16 HD2 PRO 16 14.144 -2.621 13.227 153 HD3 PRO 16 HD1 PRO 16 14.171 -3.787 11.887 154 H PHE 17 HN PHE 17 11.713 -0.653 13.300 155 HA PHE 17 HA PHE 17 9.088 0.333 13.719 156 HB2 PHE 17 HB2 PHE 17 11.178 2.362 13.676 157 HB3 PHE 17 HB1 PHE 17 10.148 1.842 15.006 158 HD1 PHE 17 HD2 PHE 17 10.738 -0.881 15.529 159 HD2 PHE 17 HD1 PHE 17 13.436 2.199 14.228 160 HE1 PHE 17 HE2 PHE 17 12.639 -2.129 16.515 161 HE2 PHE 17 HE1 PHE 17 15.337 0.950 15.214 162 HZ PHE 17 HZ PHE 17 14.939 -1.215 16.357 Start of MODEL 76 1 H1 LYS 1 HT1 LYS 1 8.390 -5.117 -11.482 2 H2 LYS 1 HT2 LYS 1 8.587 -5.667 -9.887 3 H3 LYS 1 HT3 LYS 1 9.542 -4.389 -10.471 4 HA LYS 1 HA LYS 1 7.120 -3.379 -10.898 5 HB2 LYS 1 HB2 LYS 1 6.891 -5.542 -8.907 6 HB3 LYS 1 HB1 LYS 1 6.232 -3.996 -8.372 7 HG2 LYS 1 HG2 LYS 1 5.573 -5.126 -11.094 8 HG3 LYS 1 HG1 LYS 1 4.648 -5.580 -9.663 9 HD2 LYS 1 HD2 LYS 1 5.097 -2.678 -9.943 10 HD3 LYS 1 HD1 LYS 1 4.108 -3.388 -11.218 11 HE2 LYS 1 HE2 LYS 1 2.608 -4.368 -9.555 12 HE3 LYS 1 HE1 LYS 1 3.624 -3.758 -8.248 13 HZ1 LYS 1 HZ1 LYS 1 3.145 -1.523 -8.903 14 HZ2 LYS 1 HZ2 LYS 1 1.672 -2.350 -8.722 15 HZ3 LYS 1 HZ3 LYS 1 2.293 -2.044 -10.274 16 H PHE 2 HN PHE 2 6.467 -1.977 -8.747 17 HA PHE 2 HA PHE 2 7.202 -0.071 -7.662 18 HB2 PHE 2 HB2 PHE 2 8.738 -0.630 -5.755 19 HB3 PHE 2 HB1 PHE 2 7.316 -1.665 -5.861 20 HD1 PHE 2 HD2 PHE 2 10.957 -1.464 -6.513 21 HD2 PHE 2 HD1 PHE 2 7.497 -4.006 -6.396 22 HE1 PHE 2 HE2 PHE 2 12.419 -3.460 -6.683 23 HE2 PHE 2 HE1 PHE 2 8.959 -6.002 -6.568 24 HZ PHE 2 HZ PHE 2 11.419 -5.729 -6.711 25 H ARG 3 HN ARG 3 9.638 0.677 -6.610 26 HA ARG 3 HA ARG 3 11.290 0.998 -9.043 27 HB2 ARG 3 HB2 ARG 3 10.933 2.864 -6.691 28 HB3 ARG 3 HB1 ARG 3 12.017 3.140 -8.056 29 HG2 ARG 3 HG2 ARG 3 10.263 3.453 -9.563 30 HG3 ARG 3 HG1 ARG 3 9.116 2.555 -8.566 31 HD2 ARG 3 HD2 ARG 3 10.305 5.022 -7.399 32 HD3 ARG 3 HD1 ARG 3 9.105 5.228 -8.671 33 HE ARG 3 HE ARG 3 8.122 3.371 -6.785 34 HH11 ARG 3 HH21 ARG 3 8.920 6.723 -7.121 35 HH12 ARG 3 HH22 ARG 3 7.752 7.258 -5.961 36 HH21 ARG 3 HH11 ARG 3 6.588 4.067 -5.264 37 HH22 ARG 3 HH12 ARG 3 6.431 5.754 -4.910 38 H ARG 4 HN ARG 4 11.941 1.668 -5.618 39 HA ARG 4 HA ARG 4 13.750 1.140 -4.306 40 HB2 ARG 4 HB2 ARG 4 13.407 -1.524 -5.706 41 HB3 ARG 4 HB1 ARG 4 14.290 -1.261 -4.203 42 HG2 ARG 4 HG2 ARG 4 11.478 -0.269 -4.314 43 HG3 ARG 4 HG1 ARG 4 11.707 -2.013 -4.238 44 HD2 ARG 4 HD2 ARG 4 11.561 -0.545 -2.030 45 HD3 ARG 4 HD1 ARG 4 12.624 -1.944 -2.125 46 HE ARG 4 HE ARG 4 14.235 0.059 -2.964 47 HH11 ARG 4 HH21 ARG 4 12.100 -0.306 -0.264 48 HH12 ARG 4 HH22 ARG 4 13.015 0.735 0.773 49 HH21 ARG 4 HH11 ARG 4 15.434 1.429 -1.610 50 HH22 ARG 4 HH12 ARG 4 14.903 1.716 0.013 51 H GLN 5 HN GLN 5 15.478 2.318 -4.945 52 HA GLN 5 HA GLN 5 17.066 1.392 -7.228 53 HB2 GLN 5 HB2 GLN 5 17.992 3.828 -6.026 54 HB3 GLN 5 HB1 GLN 5 17.383 3.570 -7.656 55 HG2 GLN 5 HG2 GLN 5 15.693 4.055 -5.188 56 HG3 GLN 5 HG1 GLN 5 16.038 5.242 -6.440 57 HE21 GLN 5 HE21 GLN 5 15.445 4.345 -8.787 58 HE22 GLN 5 HE22 GLN 5 13.954 3.541 -8.890 59 H ARG 6 HN ARG 6 16.992 1.654 -3.797 60 HA ARG 6 HA ARG 6 19.788 0.725 -3.661 61 HB2 ARG 6 HB2 ARG 6 19.835 1.865 -1.392 62 HB3 ARG 6 HB1 ARG 6 19.836 2.936 -2.790 63 HG2 ARG 6 HG2 ARG 6 17.200 2.134 -1.630 64 HG3 ARG 6 HG1 ARG 6 18.162 3.326 -0.758 65 HD2 ARG 6 HD2 ARG 6 17.894 4.922 -2.377 66 HD3 ARG 6 HD1 ARG 6 17.909 3.749 -3.688 67 HE ARG 6 HE ARG 6 15.610 3.478 -3.440 68 HH11 ARG 6 HH21 ARG 6 16.968 5.415 -0.917 69 HH12 ARG 6 HH22 ARG 6 15.439 5.995 -0.350 70 HH21 ARG 6 HH11 ARG 6 13.597 4.243 -2.707 71 HH22 ARG 6 HH12 ARG 6 13.531 5.331 -1.362 72 HA PRO 7 HA PRO 7 16.565 -2.035 -1.462 73 HB2 PRO 7 HB2 PRO 7 16.897 -4.227 -3.110 74 HB3 PRO 7 HB1 PRO 7 15.615 -3.017 -3.301 75 HG2 PRO 7 HG2 PRO 7 18.193 -3.291 -4.758 76 HG3 PRO 7 HG1 PRO 7 16.598 -2.807 -5.361 77 HD2 PRO 7 HD2 PRO 7 18.571 -0.999 -4.868 78 HD3 PRO 7 HD1 PRO 7 16.847 -0.610 -4.664 79 H ARG 8 HN ARG 8 19.821 -2.147 -2.532 80 HA ARG 8 HA ARG 8 20.665 -4.568 -1.318 81 HB2 ARG 8 HB2 ARG 8 22.440 -2.167 -1.667 82 HB3 ARG 8 HB1 ARG 8 22.855 -3.873 -1.808 83 HG2 ARG 8 HG2 ARG 8 21.185 -2.223 -3.722 84 HG3 ARG 8 HG1 ARG 8 22.742 -2.985 -4.043 85 HD2 ARG 8 HD2 ARG 8 20.047 -4.285 -3.708 86 HD3 ARG 8 HD1 ARG 8 21.202 -4.463 -5.024 87 HE ARG 8 HE ARG 8 22.186 -5.400 -2.469 88 HH11 ARG 8 HH21 ARG 8 20.397 -6.146 -5.336 89 HH12 ARG 8 HH22 ARG 8 20.679 -7.851 -5.230 90 HH21 ARG 8 HH11 ARG 8 22.561 -7.632 -2.328 91 HH22 ARG 8 HH12 ARG 8 21.902 -8.693 -3.528 92 H LEU 9 HN LEU 9 20.670 -1.193 -0.201 93 HA LEU 9 HA LEU 9 21.461 -2.122 2.484 94 HB2 LEU 9 HB2 LEU 9 21.890 0.316 2.904 95 HB3 LEU 9 HB1 LEU 9 22.902 -0.393 1.644 96 HG LEU 9 HG LEU 9 20.479 0.538 0.433 97 HD11 LEU 9 HD11 LEU 9 20.758 2.975 0.919 98 HD12 LEU 9 HD12 LEU 9 21.906 2.554 2.191 99 HD13 LEU 9 HD13 LEU 9 20.220 2.051 2.322 100 HD21 LEU 9 HD21 LEU 9 23.357 1.496 0.331 101 HD22 LEU 9 HD22 LEU 9 22.104 1.967 -0.816 102 HD23 LEU 9 HD23 LEU 9 22.621 0.284 -0.718 103 H SER 10 HN SER 10 18.773 -1.034 0.698 104 HA SER 10 HA SER 10 17.249 0.487 2.368 105 HB2 SER 10 HB2 SER 10 16.512 -0.334 0.149 106 HB3 SER 10 HB1 SER 10 16.241 -1.927 0.851 107 HG SER 10 HG SER 10 14.732 -0.961 2.259 108 H HIS 11 HN HIS 11 18.384 -2.689 2.973 109 HA HIS 11 HA HIS 11 16.682 -2.856 5.387 110 HB2 HIS 11 HB2 HIS 11 16.589 -5.217 5.160 111 HB3 HIS 11 HB1 HIS 11 16.242 -4.567 3.557 112 HD2 HIS 11 HD2 HIS 11 19.132 -4.175 2.257 113 HE1 HIS 11 HE1 HIS 11 20.058 -8.068 3.606 114 HE2 HIS 11 HE2 HIS 11 20.746 -6.214 2.013 115 H LYS 12 HN LYS 12 19.848 -3.537 3.951 116 HA LYS 12 HA LYS 12 21.103 -3.098 6.544 117 HB2 LYS 12 HB2 LYS 12 20.772 -5.755 5.367 118 HB3 LYS 12 HB1 LYS 12 22.455 -5.358 5.712 119 HG2 LYS 12 HG2 LYS 12 21.985 -4.934 8.014 120 HG3 LYS 12 HG1 LYS 12 20.245 -4.928 7.731 121 HD2 LYS 12 HD2 LYS 12 21.076 -7.056 8.770 122 HD3 LYS 12 HD1 LYS 12 20.264 -7.302 7.223 123 HE2 LYS 12 HE2 LYS 12 23.243 -6.894 7.309 124 HE3 LYS 12 HE1 LYS 12 22.558 -8.484 7.646 125 HZ1 LYS 12 HZ1 LYS 12 22.918 -7.211 5.157 126 HZ2 LYS 12 HZ2 LYS 12 21.261 -7.502 5.399 127 HZ3 LYS 12 HZ3 LYS 12 22.372 -8.786 5.476 128 H GLY 13 HN GLY 13 22.352 -4.798 3.701 129 HA2 GLY 13 HA2 GLY 13 23.415 -3.297 1.936 130 HA3 GLY 13 HA1 GLY 13 24.260 -2.573 3.300 131 HA PRO 14 HA PRO 14 25.652 -7.326 2.873 132 HB2 PRO 14 HB2 PRO 14 25.286 -7.324 -0.097 133 HB3 PRO 14 HB1 PRO 14 25.116 -8.660 1.060 134 HG2 PRO 14 HG2 PRO 14 22.982 -7.466 0.034 135 HG3 PRO 14 HG1 PRO 14 23.018 -7.996 1.726 136 HD2 PRO 14 HD2 PRO 14 23.207 -5.229 0.619 137 HD3 PRO 14 HD1 PRO 14 22.516 -5.785 2.160 138 H MET 15 HN MET 15 27.783 -7.988 2.123 139 HA MET 15 HA MET 15 29.626 -5.901 1.906 140 HB2 MET 15 HB2 MET 15 30.674 -8.309 0.695 141 HB3 MET 15 HB1 MET 15 31.105 -7.560 2.232 142 HG2 MET 15 HG2 MET 15 30.285 -9.770 2.715 143 HG3 MET 15 HG1 MET 15 29.043 -8.631 3.231 144 HE1 MET 15 HE1 MET 15 27.948 -11.219 3.188 145 HE2 MET 15 HE2 MET 15 29.212 -11.904 2.168 146 HE3 MET 15 HE3 MET 15 27.524 -12.048 1.683 147 HA PRO 16 HA PRO 16 30.079 -4.647 -2.296 148 HB2 PRO 16 HB2 PRO 16 32.640 -6.160 -2.575 149 HB3 PRO 16 HB1 PRO 16 32.294 -4.455 -2.921 150 HG2 PRO 16 HG2 PRO 16 33.642 -5.197 -0.751 151 HG3 PRO 16 HG1 PRO 16 32.515 -3.829 -0.727 152 HD2 PRO 16 HD2 PRO 16 32.193 -6.551 0.434 153 HD3 PRO 16 HD1 PRO 16 31.507 -5.003 0.969 154 H PHE 17 HN PHE 17 30.908 -8.032 -1.714 155 HA PHE 17 HA PHE 17 30.451 -8.936 -4.373 156 HB2 PHE 17 HB2 PHE 17 30.038 -10.928 -2.288 157 HB3 PHE 17 HB1 PHE 17 31.252 -10.876 -3.564 158 HD1 PHE 17 HD2 PHE 17 32.884 -8.626 -3.150 159 HD2 PHE 17 HD1 PHE 17 30.987 -11.064 -0.162 160 HE1 PHE 17 HE2 PHE 17 34.596 -7.933 -1.496 161 HE2 PHE 17 HE1 PHE 17 32.699 -10.370 1.490 162 HZ PHE 17 HZ PHE 17 34.504 -8.805 0.824 Start of MODEL 77 1 H1 LYS 1 HT1 LYS 1 11.714 -6.822 -10.745 2 H2 LYS 1 HT2 LYS 1 11.098 -5.300 -10.308 3 H3 LYS 1 HT3 LYS 1 11.386 -6.477 -9.117 4 HA LYS 1 HA LYS 1 13.280 -5.335 -8.805 5 HB2 LYS 1 HB2 LYS 1 13.633 -7.607 -10.251 6 HB3 LYS 1 HB1 LYS 1 14.402 -6.442 -11.324 7 HG2 LYS 1 HG2 LYS 1 15.042 -6.790 -8.375 8 HG3 LYS 1 HG1 LYS 1 16.013 -7.424 -9.697 9 HD2 LYS 1 HD2 LYS 1 15.417 -4.488 -9.194 10 HD3 LYS 1 HD1 LYS 1 16.942 -5.297 -8.854 11 HE2 LYS 1 HE2 LYS 1 15.748 -4.539 -11.495 12 HE3 LYS 1 HE1 LYS 1 17.410 -4.386 -10.935 13 HZ1 LYS 1 HZ1 LYS 1 17.766 -6.688 -11.207 14 HZ2 LYS 1 HZ2 LYS 1 17.004 -6.157 -12.630 15 HZ3 LYS 1 HZ3 LYS 1 16.117 -7.001 -11.453 16 H PHE 2 HN PHE 2 13.501 -3.196 -9.026 17 HA PHE 2 HA PHE 2 13.948 -2.097 -11.718 18 HB2 PHE 2 HB2 PHE 2 11.549 -1.749 -10.322 19 HB3 PHE 2 HB1 PHE 2 12.436 -0.248 -10.074 20 HD1 PHE 2 HD1 PHE 2 11.838 -2.705 -12.852 21 HD2 PHE 2 HD2 PHE 2 12.106 1.416 -11.668 22 HE1 PHE 2 HE1 PHE 2 11.289 -2.003 -15.167 23 HE2 PHE 2 HE2 PHE 2 11.558 2.117 -13.981 24 HZ PHE 2 HZ PHE 2 11.149 0.408 -15.731 25 H ARG 3 HN ARG 3 14.043 0.598 -10.862 26 HA ARG 3 HA ARG 3 16.586 0.545 -9.394 27 HB2 ARG 3 HB2 ARG 3 15.306 2.718 -11.060 28 HB3 ARG 3 HB1 ARG 3 16.897 2.812 -10.305 29 HG2 ARG 3 HG2 ARG 3 17.834 1.272 -11.760 30 HG3 ARG 3 HG1 ARG 3 16.295 0.458 -12.054 31 HD2 ARG 3 HD2 ARG 3 16.595 3.299 -12.932 32 HD3 ARG 3 HD1 ARG 3 17.366 2.039 -13.890 33 HE ARG 3 HE ARG 3 14.655 1.351 -13.323 34 HH11 ARG 3 HH21 ARG 3 16.659 3.433 -15.233 35 HH12 ARG 3 HH22 ARG 3 15.525 3.559 -16.534 36 HH21 ARG 3 HH11 ARG 3 13.167 1.511 -15.031 37 HH22 ARG 3 HH12 ARG 3 13.547 2.473 -16.420 38 H ARG 4 HN ARG 4 13.315 1.725 -9.239 39 HA ARG 4 HA ARG 4 13.494 3.739 -7.337 40 HB2 ARG 4 HB2 ARG 4 11.352 1.650 -7.675 41 HB3 ARG 4 HB1 ARG 4 11.170 3.171 -6.792 42 HG2 ARG 4 HG2 ARG 4 11.918 4.319 -8.976 43 HG3 ARG 4 HG1 ARG 4 11.606 2.767 -9.755 44 HD2 ARG 4 HD2 ARG 4 9.699 4.744 -8.654 45 HD3 ARG 4 HD1 ARG 4 9.499 3.604 -9.983 46 HE ARG 4 HE ARG 4 9.616 2.149 -7.580 47 HH11 ARG 4 HH21 ARG 4 7.621 4.441 -9.237 48 HH12 ARG 4 HH22 ARG 4 6.146 3.878 -8.526 49 HH21 ARG 4 HH11 ARG 4 7.684 1.405 -6.643 50 HH22 ARG 4 HH12 ARG 4 6.181 2.161 -7.057 51 H GLN 5 HN GLN 5 13.118 0.243 -6.847 52 HA GLN 5 HA GLN 5 13.407 0.557 -3.959 53 HB2 GLN 5 HB2 GLN 5 12.995 -1.879 -3.896 54 HB3 GLN 5 HB1 GLN 5 11.734 -1.025 -4.785 55 HG2 GLN 5 HG2 GLN 5 12.132 -2.527 -6.434 56 HG3 GLN 5 HG1 GLN 5 13.574 -1.569 -6.763 57 HE21 GLN 5 HE21 GLN 5 15.348 -2.930 -6.979 58 HE22 GLN 5 HE22 GLN 5 15.640 -4.308 -6.032 59 H ARG 6 HN ARG 6 15.416 0.850 -3.246 60 HA ARG 6 HA ARG 6 17.559 -0.882 -4.333 61 HB2 ARG 6 HB2 ARG 6 17.894 1.892 -3.176 62 HB3 ARG 6 HB1 ARG 6 19.133 0.908 -3.952 63 HG2 ARG 6 HG2 ARG 6 16.612 1.909 -5.310 64 HG3 ARG 6 HG1 ARG 6 18.207 2.639 -5.483 65 HD2 ARG 6 HD2 ARG 6 18.937 0.208 -6.156 66 HD3 ARG 6 HD1 ARG 6 17.222 -0.011 -6.490 67 HE ARG 6 HE ARG 6 17.640 2.210 -7.843 68 HH11 ARG 6 HH21 ARG 6 19.639 -0.602 -7.557 69 HH12 ARG 6 HH22 ARG 6 20.378 -0.399 -9.107 70 HH21 ARG 6 HH11 ARG 6 18.615 2.484 -9.873 71 HH22 ARG 6 HH12 ARG 6 19.797 1.343 -10.420 72 HA PRO 7 HA PRO 7 16.895 -1.357 0.361 73 HB2 PRO 7 HB2 PRO 7 16.328 -4.055 0.267 74 HB3 PRO 7 HB1 PRO 7 15.096 -2.780 0.267 75 HG2 PRO 7 HG2 PRO 7 16.208 -4.336 -2.016 76 HG3 PRO 7 HG1 PRO 7 14.539 -3.828 -1.700 77 HD2 PRO 7 HD2 PRO 7 16.112 -2.519 -3.483 78 HD3 PRO 7 HD1 PRO 7 14.895 -1.676 -2.495 79 H ARG 8 HN ARG 8 18.699 -2.786 -2.189 80 HA ARG 8 HA ARG 8 20.327 -4.657 -1.004 81 HB2 ARG 8 HB2 ARG 8 21.031 -2.518 -3.021 82 HB3 ARG 8 HB1 ARG 8 22.100 -3.857 -2.605 83 HG2 ARG 8 HG2 ARG 8 20.962 -5.254 -3.955 84 HG3 ARG 8 HG1 ARG 8 19.444 -4.858 -3.152 85 HD2 ARG 8 HD2 ARG 8 19.534 -4.325 -5.634 86 HD3 ARG 8 HD1 ARG 8 19.062 -2.987 -4.589 87 HE ARG 8 HE ARG 8 21.783 -2.734 -4.827 88 HH11 ARG 8 HH21 ARG 8 19.107 -2.983 -7.007 89 HH12 ARG 8 HH22 ARG 8 19.850 -2.030 -8.246 90 HH21 ARG 8 HH11 ARG 8 22.764 -1.484 -6.449 91 HH22 ARG 8 HH12 ARG 8 21.920 -1.181 -7.930 92 H LEU 9 HN LEU 9 20.417 -1.165 -0.642 93 HA LEU 9 HA LEU 9 22.701 -1.436 1.219 94 HB2 LEU 9 HB2 LEU 9 22.590 1.201 0.889 95 HB3 LEU 9 HB1 LEU 9 23.447 0.166 -0.252 96 HG LEU 9 HG LEU 9 20.526 0.646 -0.695 97 HD11 LEU 9 HD11 LEU 9 21.317 2.897 -0.283 98 HD12 LEU 9 HD12 LEU 9 21.140 2.691 -2.026 99 HD13 LEU 9 HD13 LEU 9 22.741 2.628 -1.287 100 HD21 LEU 9 HD21 LEU 9 22.658 0.733 -2.793 101 HD22 LEU 9 HD22 LEU 9 21.033 0.053 -2.876 102 HD23 LEU 9 HD23 LEU 9 22.313 -0.822 -2.036 103 H SER 10 HN SER 10 19.394 -1.149 1.139 104 HA SER 10 HA SER 10 19.358 -0.054 3.880 105 HB2 SER 10 HB2 SER 10 17.522 0.689 1.600 106 HB3 SER 10 HB1 SER 10 17.164 1.039 3.287 107 HG SER 10 HG SER 10 19.652 1.754 2.193 108 H HIS 11 HN HIS 11 19.386 -2.782 3.037 109 HA HIS 11 HA HIS 11 16.741 -3.866 3.023 110 HB2 HIS 11 HB2 HIS 11 17.830 -6.015 3.255 111 HB3 HIS 11 HB1 HIS 11 18.756 -5.037 2.118 112 HD2 HIS 11 HD2 HIS 11 20.174 -3.319 4.820 113 HE1 HIS 11 HE1 HIS 11 22.028 -7.076 5.349 114 HE2 HIS 11 HE2 HIS 11 22.127 -4.615 5.971 115 H LYS 12 HN LYS 12 18.642 -2.499 5.457 116 HA LYS 12 HA LYS 12 16.798 -3.502 7.501 117 HB2 LYS 12 HB2 LYS 12 19.244 -4.693 7.263 118 HB3 LYS 12 HB1 LYS 12 19.598 -3.400 8.409 119 HG2 LYS 12 HG2 LYS 12 17.688 -4.129 9.809 120 HG3 LYS 12 HG1 LYS 12 17.375 -5.445 8.676 121 HD2 LYS 12 HD2 LYS 12 19.992 -5.893 9.138 122 HD3 LYS 12 HD1 LYS 12 19.555 -5.151 10.678 123 HE2 LYS 12 HE2 LYS 12 19.140 -7.452 11.023 124 HE3 LYS 12 HE1 LYS 12 17.547 -6.782 10.670 125 HZ1 LYS 12 HZ1 LYS 12 17.425 -8.260 9.039 126 HZ2 LYS 12 HZ2 LYS 12 19.056 -8.706 9.214 127 HZ3 LYS 12 HZ3 LYS 12 18.632 -7.391 8.224 128 H GLY 13 HN GLY 13 17.147 -0.950 6.142 129 HA2 GLY 13 HA2 GLY 13 18.317 0.792 8.189 130 HA3 GLY 13 HA1 GLY 13 17.759 1.289 6.594 131 HA PRO 14 HA PRO 14 13.672 2.417 7.771 132 HB2 PRO 14 HB2 PRO 14 12.516 -0.234 7.011 133 HB3 PRO 14 HB1 PRO 14 12.008 1.397 6.532 134 HG2 PRO 14 HG2 PRO 14 13.345 -0.159 4.855 135 HG3 PRO 14 HG1 PRO 14 13.649 1.585 4.933 136 HD2 PRO 14 HD2 PRO 14 15.326 -0.662 5.968 137 HD3 PRO 14 HD1 PRO 14 15.826 0.918 5.323 138 H MET 15 HN MET 15 13.630 -1.089 8.466 139 HA MET 15 HA MET 15 13.115 -2.271 10.347 140 HB2 MET 15 HB2 MET 15 14.666 0.066 11.331 141 HB3 MET 15 HB1 MET 15 13.826 -0.906 12.538 142 HG2 MET 15 HG2 MET 15 14.928 -2.919 11.783 143 HG3 MET 15 HG1 MET 15 15.630 -2.075 10.405 144 HE1 MET 15 HE1 MET 15 18.352 0.036 11.572 145 HE2 MET 15 HE2 MET 15 16.808 0.819 11.895 146 HE3 MET 15 HE3 MET 15 16.993 -0.192 10.465 147 HA PRO 16 HA PRO 16 9.020 -1.425 11.763 148 HB2 PRO 16 HB2 PRO 16 10.120 -1.667 14.542 149 HB3 PRO 16 HB1 PRO 16 8.664 -2.403 13.845 150 HG2 PRO 16 HG2 PRO 16 10.902 -3.791 14.193 151 HG3 PRO 16 HG1 PRO 16 9.847 -4.060 12.795 152 HD2 PRO 16 HD2 PRO 16 12.518 -2.792 12.906 153 HD3 PRO 16 HD1 PRO 16 11.687 -3.567 11.539 154 H PHE 17 HN PHE 17 11.616 0.154 13.589 155 HA PHE 17 HA PHE 17 10.021 2.318 14.529 156 HB2 PHE 17 HB2 PHE 17 12.850 2.914 14.335 157 HB3 PHE 17 HB1 PHE 17 11.841 2.743 15.769 158 HD1 PHE 17 HD2 PHE 17 10.971 0.089 15.964 159 HD2 PHE 17 HD1 PHE 17 14.692 1.491 14.337 160 HE1 PHE 17 HE2 PHE 17 12.008 -2.113 16.435 161 HE2 PHE 17 HE1 PHE 17 15.727 -0.710 14.807 162 HZ PHE 17 HZ PHE 17 14.385 -2.514 15.854 Start of MODEL 78 1 H1 LYS 1 HT1 LYS 1 15.627 8.201 -3.943 2 H2 LYS 1 HT2 LYS 1 15.246 9.149 -5.301 3 H3 LYS 1 HT3 LYS 1 16.746 8.354 -5.208 4 HA LYS 1 HA LYS 1 15.773 6.238 -5.466 5 HB2 LYS 1 HB2 LYS 1 13.281 6.034 -5.626 6 HB3 LYS 1 HB1 LYS 1 13.834 6.549 -4.031 7 HG2 LYS 1 HG2 LYS 1 12.646 8.452 -4.196 8 HG3 LYS 1 HG1 LYS 1 13.466 8.861 -5.702 9 HD2 LYS 1 HD2 LYS 1 11.887 7.453 -6.960 10 HD3 LYS 1 HD1 LYS 1 11.072 7.016 -5.459 11 HE2 LYS 1 HE2 LYS 1 11.376 9.920 -5.853 12 HE3 LYS 1 HE1 LYS 1 10.357 9.133 -7.059 13 HZ1 LYS 1 HZ1 LYS 1 9.814 8.165 -4.438 14 HZ2 LYS 1 HZ2 LYS 1 8.753 8.849 -5.576 15 HZ3 LYS 1 HZ3 LYS 1 9.626 9.849 -4.515 16 H PHE 2 HN PHE 2 15.072 5.387 -7.505 17 HA PHE 2 HA PHE 2 14.039 6.956 -9.614 18 HB2 PHE 2 HB2 PHE 2 16.637 7.666 -9.155 19 HB3 PHE 2 HB1 PHE 2 16.841 6.372 -10.332 20 HD1 PHE 2 HD1 PHE 2 14.547 9.290 -9.742 21 HD2 PHE 2 HD2 PHE 2 16.813 6.992 -12.578 22 HE1 PHE 2 HE1 PHE 2 13.850 10.835 -11.553 23 HE2 PHE 2 HE2 PHE 2 16.115 8.537 -14.387 24 HZ PHE 2 HZ PHE 2 14.633 10.458 -13.875 25 H ARG 3 HN ARG 3 15.528 5.691 -11.730 26 HA ARG 3 HA ARG 3 14.077 3.351 -12.093 27 HB2 ARG 3 HB2 ARG 3 16.786 4.010 -13.268 28 HB3 ARG 3 HB1 ARG 3 15.622 2.852 -13.913 29 HG2 ARG 3 HG2 ARG 3 14.014 4.603 -14.346 30 HG3 ARG 3 HG1 ARG 3 15.014 5.792 -13.511 31 HD2 ARG 3 HD2 ARG 3 16.366 4.330 -15.695 32 HD3 ARG 3 HD1 ARG 3 15.060 5.394 -16.208 33 HE ARG 3 HE ARG 3 16.678 6.807 -14.392 34 HH11 ARG 3 HH21 ARG 3 16.801 5.382 -17.545 35 HH12 ARG 3 HH22 ARG 3 17.972 6.501 -18.154 36 HH21 ARG 3 HH11 ARG 3 18.215 8.277 -15.187 37 HH22 ARG 3 HH12 ARG 3 18.774 8.140 -16.820 38 H ARG 4 HN ARG 4 17.085 3.860 -10.389 39 HA ARG 4 HA ARG 4 17.240 0.970 -9.855 40 HB2 ARG 4 HB2 ARG 4 19.684 2.421 -9.232 41 HB3 ARG 4 HB1 ARG 4 19.444 0.996 -10.233 42 HG2 ARG 4 HG2 ARG 4 20.286 2.695 -11.687 43 HG3 ARG 4 HG1 ARG 4 18.571 2.533 -12.050 44 HD2 ARG 4 HD2 ARG 4 19.991 4.868 -11.229 45 HD3 ARG 4 HD1 ARG 4 18.283 4.717 -11.614 46 HE ARG 4 HE ARG 4 18.363 3.806 -9.082 47 HH11 ARG 4 HH21 ARG 4 19.715 6.590 -10.627 48 HH12 ARG 4 HH22 ARG 4 19.657 7.574 -9.205 49 HH21 ARG 4 HH11 ARG 4 18.285 5.091 -7.214 50 HH22 ARG 4 HH12 ARG 4 18.847 6.728 -7.274 51 H GLN 5 HN GLN 5 15.910 0.965 -8.072 52 HA GLN 5 HA GLN 5 16.038 2.800 -5.929 53 HB2 GLN 5 HB2 GLN 5 15.040 0.645 -4.703 54 HB3 GLN 5 HB1 GLN 5 14.084 1.598 -5.839 55 HG2 GLN 5 HG2 GLN 5 14.286 0.028 -7.543 56 HG3 GLN 5 HG1 GLN 5 15.786 -0.633 -6.893 57 HE21 GLN 5 HE21 GLN 5 15.327 -2.777 -6.354 58 HE22 GLN 5 HE22 GLN 5 13.979 -3.276 -5.451 59 H ARG 6 HN ARG 6 17.531 -0.390 -6.404 60 HA ARG 6 HA ARG 6 19.224 -1.465 -5.284 61 HB2 ARG 6 HB2 ARG 6 20.025 1.394 -5.440 62 HB3 ARG 6 HB1 ARG 6 20.955 0.373 -4.345 63 HG2 ARG 6 HG2 ARG 6 21.959 0.375 -6.593 64 HG3 ARG 6 HG1 ARG 6 21.363 -1.230 -6.173 65 HD2 ARG 6 HD2 ARG 6 19.370 0.479 -7.497 66 HD3 ARG 6 HD1 ARG 6 20.762 0.091 -8.499 67 HE ARG 6 HE ARG 6 18.785 -1.790 -7.464 68 HH11 ARG 6 HH21 ARG 6 21.843 -1.243 -8.986 69 HH12 ARG 6 HH22 ARG 6 21.929 -2.822 -9.687 70 HH21 ARG 6 HH11 ARG 6 18.888 -3.860 -8.386 71 HH22 ARG 6 HH12 ARG 6 20.259 -4.305 -9.347 72 HA PRO 7 HA PRO 7 17.295 -0.383 -1.155 73 HB2 PRO 7 HB2 PRO 7 15.783 -2.620 -0.854 74 HB3 PRO 7 HB1 PRO 7 15.203 -1.176 -1.706 75 HG2 PRO 7 HG2 PRO 7 16.246 -3.731 -2.811 76 HG3 PRO 7 HG1 PRO 7 14.911 -2.714 -3.380 77 HD2 PRO 7 HD2 PRO 7 17.421 -2.710 -4.515 78 HD3 PRO 7 HD1 PRO 7 16.305 -1.328 -4.579 79 H ARG 8 HN ARG 8 19.394 -2.574 -2.476 80 HA ARG 8 HA ARG 8 19.820 -4.642 -0.741 81 HB2 ARG 8 HB2 ARG 8 21.848 -2.824 -2.051 82 HB3 ARG 8 HB1 ARG 8 22.271 -4.334 -1.244 83 HG2 ARG 8 HG2 ARG 8 21.659 -5.534 -3.049 84 HG3 ARG 8 HG1 ARG 8 20.065 -4.780 -3.057 85 HD2 ARG 8 HD2 ARG 8 21.441 -4.417 -5.156 86 HD3 ARG 8 HD1 ARG 8 20.835 -2.950 -4.392 87 HE ARG 8 HE ARG 8 23.296 -3.241 -3.277 88 HH11 ARG 8 HH21 ARG 8 22.096 -3.286 -6.524 89 HH12 ARG 8 HH22 ARG 8 23.556 -2.664 -7.216 90 HH21 ARG 8 HH11 ARG 8 25.212 -2.425 -4.180 91 HH22 ARG 8 HH12 ARG 8 25.319 -2.175 -5.890 92 H LEU 9 HN LEU 9 20.155 -1.268 -0.122 93 HA LEU 9 HA LEU 9 21.507 -1.791 2.449 94 HB2 LEU 9 HB2 LEU 9 21.659 0.793 2.432 95 HB3 LEU 9 HB1 LEU 9 22.699 -0.109 1.330 96 HG LEU 9 HG LEU 9 20.034 0.533 0.238 97 HD11 LEU 9 HD11 LEU 9 20.253 2.624 1.329 98 HD12 LEU 9 HD12 LEU 9 20.891 2.910 -0.290 99 HD13 LEU 9 HD13 LEU 9 21.995 2.674 1.064 100 HD21 LEU 9 HD21 LEU 9 22.873 0.942 -0.757 101 HD22 LEU 9 HD22 LEU 9 21.411 1.081 -1.733 102 HD23 LEU 9 HD23 LEU 9 21.881 -0.482 -1.067 103 H SER 10 HN SER 10 18.488 -0.984 1.053 104 HA SER 10 HA SER 10 17.262 0.572 3.007 105 HB2 SER 10 HB2 SER 10 16.188 0.041 0.872 106 HB3 SER 10 HB1 SER 10 16.060 -1.651 1.342 107 HG SER 10 HG SER 10 15.056 0.186 3.150 108 H HIS 11 HN HIS 11 17.999 -2.842 2.972 109 HA HIS 11 HA HIS 11 16.900 -3.084 5.708 110 HB2 HIS 11 HB2 HIS 11 16.282 -5.337 5.246 111 HB3 HIS 11 HB1 HIS 11 15.704 -4.383 3.879 112 HD2 HIS 11 HD2 HIS 11 18.179 -4.268 1.894 113 HE1 HIS 11 HE1 HIS 11 18.681 -8.411 2.530 114 HE2 HIS 11 HE2 HIS 11 19.278 -6.466 1.011 115 H LYS 12 HN LYS 12 19.668 -2.897 3.934 116 HA LYS 12 HA LYS 12 21.188 -4.374 5.987 117 HB2 LYS 12 HB2 LYS 12 20.890 -5.373 3.465 118 HB3 LYS 12 HB1 LYS 12 22.357 -4.411 3.282 119 HG2 LYS 12 HG2 LYS 12 23.324 -5.542 5.271 120 HG3 LYS 12 HG1 LYS 12 21.875 -6.542 5.385 121 HD2 LYS 12 HD2 LYS 12 22.820 -6.663 2.689 122 HD3 LYS 12 HD1 LYS 12 24.184 -6.976 3.763 123 HE2 LYS 12 HE2 LYS 12 23.010 -9.073 3.243 124 HE3 LYS 12 HE1 LYS 12 22.844 -8.682 4.955 125 HZ1 LYS 12 HZ1 LYS 12 20.655 -8.419 4.752 126 HZ2 LYS 12 HZ2 LYS 12 20.802 -9.228 3.265 127 HZ3 LYS 12 HZ3 LYS 12 20.788 -7.530 3.314 128 H GLY 13 HN GLY 13 20.520 -1.483 5.325 129 HA2 GLY 13 HA2 GLY 13 22.988 -0.341 6.070 130 HA3 GLY 13 HA1 GLY 13 22.777 -0.138 4.333 131 HA PRO 14 HA PRO 14 18.933 1.993 6.649 132 HB2 PRO 14 HB2 PRO 14 20.537 2.601 9.101 133 HB3 PRO 14 HB1 PRO 14 18.802 2.263 8.943 134 HG2 PRO 14 HG2 PRO 14 20.473 0.422 9.866 135 HG3 PRO 14 HG1 PRO 14 19.120 -0.009 8.805 136 HD2 PRO 14 HD2 PRO 14 22.035 0.121 8.175 137 HD3 PRO 14 HD1 PRO 14 20.777 -0.931 7.491 138 H MET 15 HN MET 15 22.107 3.155 7.809 139 HA MET 15 HA MET 15 23.238 5.110 7.497 140 HB2 MET 15 HB2 MET 15 21.713 5.107 4.883 141 HB3 MET 15 HB1 MET 15 23.086 6.145 5.248 142 HG2 MET 15 HG2 MET 15 23.982 3.582 5.912 143 HG3 MET 15 HG1 MET 15 23.050 3.343 4.436 144 HE1 MET 15 HE1 MET 15 25.331 6.833 5.194 145 HE2 MET 15 HE2 MET 15 26.726 5.763 5.311 146 HE3 MET 15 HE3 MET 15 25.310 5.467 6.319 147 HA PRO 16 HA PRO 16 20.798 8.435 9.169 148 HB2 PRO 16 HB2 PRO 16 22.199 10.176 7.178 149 HB3 PRO 16 HB1 PRO 16 21.976 10.421 8.920 150 HG2 PRO 16 HG2 PRO 16 24.295 9.619 7.880 151 HG3 PRO 16 HG1 PRO 16 23.728 9.062 9.464 152 HD2 PRO 16 HD2 PRO 16 23.917 7.572 6.916 153 HD3 PRO 16 HD1 PRO 16 23.894 6.967 8.588 154 H PHE 17 HN PHE 17 21.276 8.349 5.669 155 HA PHE 17 HA PHE 17 19.018 9.867 4.923 156 HB2 PHE 17 HB2 PHE 17 19.850 7.749 3.066 157 HB3 PHE 17 HB1 PHE 17 19.766 9.493 2.822 158 HD1 PHE 17 HD2 PHE 17 21.510 10.650 4.781 159 HD2 PHE 17 HD1 PHE 17 22.005 6.983 2.595 160 HE1 PHE 17 HE2 PHE 17 23.967 10.805 5.073 161 HE2 PHE 17 HE1 PHE 17 24.461 7.139 2.890 162 HZ PHE 17 HZ PHE 17 25.443 9.051 4.129 Start of MODEL 79 1 H1 LYS 1 HT1 LYS 1 19.342 7.777 -3.014 2 H2 LYS 1 HT2 LYS 1 19.143 9.368 -3.570 3 H3 LYS 1 HT3 LYS 1 20.121 9.055 -2.217 4 HA LYS 1 HA LYS 1 21.024 9.364 -4.716 5 HB2 LYS 1 HB2 LYS 1 23.130 8.636 -3.848 6 HB3 LYS 1 HB1 LYS 1 22.253 9.323 -2.485 7 HG2 LYS 1 HG2 LYS 1 22.607 6.380 -3.131 8 HG3 LYS 1 HG1 LYS 1 23.252 7.252 -1.748 9 HD2 LYS 1 HD2 LYS 1 20.799 7.780 -1.161 10 HD3 LYS 1 HD1 LYS 1 20.384 6.511 -2.316 11 HE2 LYS 1 HE2 LYS 1 20.513 5.413 -0.210 12 HE3 LYS 1 HE1 LYS 1 22.025 5.022 -1.027 13 HZ1 LYS 1 HZ1 LYS 1 21.906 6.006 1.435 14 HZ2 LYS 1 HZ2 LYS 1 22.023 7.456 0.557 15 HZ3 LYS 1 HZ3 LYS 1 23.222 6.264 0.397 16 H PHE 2 HN PHE 2 18.868 7.391 -4.688 17 HA PHE 2 HA PHE 2 20.217 5.244 -6.216 18 HB2 PHE 2 HB2 PHE 2 18.531 3.679 -5.464 19 HB3 PHE 2 HB1 PHE 2 19.270 4.436 -4.052 20 HD1 PHE 2 HD2 PHE 2 18.094 6.467 -3.015 21 HD2 PHE 2 HD1 PHE 2 16.200 3.838 -5.835 22 HE1 PHE 2 HE2 PHE 2 15.871 7.285 -2.284 23 HE2 PHE 2 HE1 PHE 2 13.976 4.657 -5.105 24 HZ PHE 2 HZ PHE 2 13.812 6.380 -3.328 25 H ARG 3 HN ARG 3 17.694 4.092 -7.006 26 HA ARG 3 HA ARG 3 16.642 6.196 -8.798 27 HB2 ARG 3 HB2 ARG 3 17.245 3.313 -9.484 28 HB3 ARG 3 HB1 ARG 3 16.473 4.480 -10.561 29 HG2 ARG 3 HG2 ARG 3 18.423 5.825 -10.684 30 HG3 ARG 3 HG1 ARG 3 19.153 5.032 -9.286 31 HD2 ARG 3 HD2 ARG 3 18.534 3.605 -11.877 32 HD3 ARG 3 HD1 ARG 3 20.103 4.315 -11.512 33 HE ARG 3 HE ARG 3 19.385 2.631 -9.374 34 HH11 ARG 3 HH21 ARG 3 20.192 2.495 -12.739 35 HH12 ARG 3 HH22 ARG 3 20.875 0.907 -12.651 36 HH21 ARG 3 HH11 ARG 3 20.281 0.548 -9.255 37 HH22 ARG 3 HH12 ARG 3 20.926 -0.196 -10.679 38 H ARG 4 HN ARG 4 15.884 2.776 -8.113 39 HA ARG 4 HA ARG 4 13.169 3.606 -7.337 40 HB2 ARG 4 HB2 ARG 4 13.934 1.291 -9.114 41 HB3 ARG 4 HB1 ARG 4 12.320 1.556 -8.457 42 HG2 ARG 4 HG2 ARG 4 11.858 3.029 -10.089 43 HG3 ARG 4 HG1 ARG 4 13.255 4.004 -9.636 44 HD2 ARG 4 HD2 ARG 4 13.229 1.635 -11.509 45 HD3 ARG 4 HD1 ARG 4 13.515 3.318 -11.939 46 HE ARG 4 HE ARG 4 15.448 2.714 -10.064 47 HH11 ARG 4 HH21 ARG 4 14.414 1.487 -13.132 48 HH12 ARG 4 HH22 ARG 4 15.981 0.902 -13.579 49 HH21 ARG 4 HH11 ARG 4 17.503 1.942 -10.642 50 HH22 ARG 4 HH12 ARG 4 17.730 1.160 -12.170 51 H GLN 5 HN GLN 5 13.687 0.276 -7.573 52 HA GLN 5 HA GLN 5 13.615 0.005 -4.673 53 HB2 GLN 5 HB2 GLN 5 13.283 -2.400 -5.164 54 HB3 GLN 5 HB1 GLN 5 12.119 -1.384 -6.015 55 HG2 GLN 5 HG2 GLN 5 14.303 -1.530 -7.751 56 HG3 GLN 5 HG1 GLN 5 14.154 -3.162 -7.102 57 HE21 GLN 5 HE21 GLN 5 12.951 -1.087 -9.498 58 HE22 GLN 5 HE22 GLN 5 11.528 -1.935 -9.863 59 H ARG 6 HN ARG 6 15.671 0.568 -3.972 60 HA ARG 6 HA ARG 6 17.811 -1.330 -4.719 61 HB2 ARG 6 HB2 ARG 6 17.973 1.669 -4.384 62 HB3 ARG 6 HB1 ARG 6 19.390 0.639 -4.220 63 HG2 ARG 6 HG2 ARG 6 19.382 1.348 -6.497 64 HG3 ARG 6 HG1 ARG 6 18.814 -0.317 -6.522 65 HD2 ARG 6 HD2 ARG 6 16.550 1.419 -6.166 66 HD3 ARG 6 HD1 ARG 6 17.500 1.995 -7.527 67 HE ARG 6 HE ARG 6 16.057 -0.522 -7.363 68 HH11 ARG 6 HH21 ARG 6 18.514 1.368 -8.900 69 HH12 ARG 6 HH22 ARG 6 18.462 0.481 -10.386 70 HH21 ARG 6 HH11 ARG 6 15.978 -1.688 -9.312 71 HH22 ARG 6 HH12 ARG 6 17.027 -1.250 -10.619 72 HA PRO 7 HA PRO 7 16.927 -0.879 -0.061 73 HB2 PRO 7 HB2 PRO 7 16.098 -3.486 0.302 74 HB3 PRO 7 HB1 PRO 7 14.999 -2.123 0.021 75 HG2 PRO 7 HG2 PRO 7 15.998 -4.174 -1.890 76 HG3 PRO 7 HG1 PRO 7 14.389 -3.443 -1.755 77 HD2 PRO 7 HD2 PRO 7 16.170 -2.668 -3.662 78 HD3 PRO 7 HD1 PRO 7 15.001 -1.541 -2.933 79 H ARG 8 HN ARG 8 18.714 -2.765 -2.244 80 HA ARG 8 HA ARG 8 20.108 -4.629 -0.819 81 HB2 ARG 8 HB2 ARG 8 21.529 -2.703 -2.652 82 HB3 ARG 8 HB1 ARG 8 21.864 -4.414 -2.394 83 HG2 ARG 8 HG2 ARG 8 19.487 -3.192 -3.815 84 HG3 ARG 8 HG1 ARG 8 20.715 -4.257 -4.494 85 HD2 ARG 8 HD2 ARG 8 18.522 -4.945 -2.538 86 HD3 ARG 8 HD1 ARG 8 18.847 -5.664 -4.113 87 HE ARG 8 HE ARG 8 21.072 -6.040 -2.383 88 HH11 ARG 8 HH21 ARG 8 17.826 -7.082 -2.978 89 HH12 ARG 8 HH22 ARG 8 18.065 -8.661 -2.312 90 HH21 ARG 8 HH11 ARG 8 21.392 -8.110 -1.509 91 HH22 ARG 8 HH12 ARG 8 20.083 -9.244 -1.479 92 H LEU 9 HN LEU 9 20.307 -1.161 -0.533 93 HA LEU 9 HA LEU 9 22.566 -1.404 1.349 94 HB2 LEU 9 HB2 LEU 9 22.074 1.275 1.168 95 HB3 LEU 9 HB1 LEU 9 23.222 0.409 0.151 96 HG LEU 9 HG LEU 9 20.303 0.636 -0.593 97 HD11 LEU 9 HD11 LEU 9 21.095 2.522 -2.108 98 HD12 LEU 9 HD12 LEU 9 22.566 2.568 -1.137 99 HD13 LEU 9 HD13 LEU 9 21.007 2.917 -0.391 100 HD21 LEU 9 HD21 LEU 9 20.939 -0.431 -2.488 101 HD22 LEU 9 HD22 LEU 9 22.449 -0.800 -1.658 102 HD23 LEU 9 HD23 LEU 9 22.337 0.621 -2.695 103 H SER 10 HN SER 10 19.186 -0.608 1.111 104 HA SER 10 HA SER 10 19.121 0.143 3.963 105 HB2 SER 10 HB2 SER 10 17.307 0.697 1.635 106 HB3 SER 10 HB1 SER 10 16.700 0.809 3.285 107 HG SER 10 HG SER 10 17.554 2.733 3.190 108 H HIS 11 HN HIS 11 19.395 -2.601 2.919 109 HA HIS 11 HA HIS 11 16.929 -3.988 3.112 110 HB2 HIS 11 HB2 HIS 11 18.269 -5.985 3.219 111 HB3 HIS 11 HB1 HIS 11 19.047 -4.875 2.090 112 HD2 HIS 11 HD2 HIS 11 20.597 -3.012 4.410 113 HE1 HIS 11 HE1 HIS 11 22.424 -6.667 5.471 114 HE2 HIS 11 HE2 HIS 11 22.580 -4.141 5.680 115 H LYS 12 HN LYS 12 18.581 -2.285 5.426 116 HA LYS 12 HA LYS 12 17.267 -3.799 7.590 117 HB2 LYS 12 HB2 LYS 12 19.711 -4.311 7.553 118 HB3 LYS 12 HB1 LYS 12 20.036 -2.591 7.778 119 HG2 LYS 12 HG2 LYS 12 19.771 -2.837 9.996 120 HG3 LYS 12 HG1 LYS 12 18.107 -3.362 9.732 121 HD2 LYS 12 HD2 LYS 12 19.302 -5.106 10.943 122 HD3 LYS 12 HD1 LYS 12 18.951 -5.677 9.311 123 HE2 LYS 12 HE2 LYS 12 21.448 -4.294 9.235 124 HE3 LYS 12 HE1 LYS 12 21.500 -5.432 10.581 125 HZ1 LYS 12 HZ1 LYS 12 20.283 -6.547 8.245 126 HZ2 LYS 12 HZ2 LYS 12 21.553 -7.151 9.197 127 HZ3 LYS 12 HZ3 LYS 12 21.875 -6.040 7.953 128 H GLY 13 HN GLY 13 16.232 -1.547 6.274 129 HA2 GLY 13 HA2 GLY 13 16.799 0.779 7.943 130 HA3 GLY 13 HA1 GLY 13 15.710 0.724 6.560 131 HA PRO 14 HA PRO 14 11.982 0.002 8.776 132 HB2 PRO 14 HB2 PRO 14 12.163 -2.964 8.412 133 HB3 PRO 14 HB1 PRO 14 10.804 -1.869 8.090 134 HG2 PRO 14 HG2 PRO 14 12.285 -2.814 6.108 135 HG3 PRO 14 HG1 PRO 14 11.681 -1.148 6.091 136 HD2 PRO 14 HD2 PRO 14 14.452 -2.135 6.592 137 HD3 PRO 14 HD1 PRO 14 13.912 -0.608 5.861 138 H MET 15 HN MET 15 10.967 -1.521 10.613 139 HA MET 15 HA MET 15 12.241 -1.135 12.966 140 HB2 MET 15 HB2 MET 15 10.196 -3.032 12.022 141 HB3 MET 15 HB1 MET 15 11.029 -3.527 13.494 142 HG2 MET 15 HG2 MET 15 10.386 -1.567 14.657 143 HG3 MET 15 HG1 MET 15 9.944 -0.727 13.174 144 HE1 MET 15 HE1 MET 15 8.456 -1.517 11.581 145 HE2 MET 15 HE2 MET 15 6.769 -1.708 12.047 146 HE3 MET 15 HE3 MET 15 7.734 -3.129 11.663 147 HA PRO 16 HA PRO 16 15.869 -3.567 13.588 148 HB2 PRO 16 HB2 PRO 16 14.313 -5.082 15.656 149 HB3 PRO 16 HB1 PRO 16 15.944 -4.391 15.764 150 HG2 PRO 16 HG2 PRO 16 13.842 -3.204 16.879 151 HG3 PRO 16 HG1 PRO 16 15.159 -2.273 16.146 152 HD2 PRO 16 HD2 PRO 16 12.392 -2.674 15.180 153 HD3 PRO 16 HD1 PRO 16 13.541 -1.369 14.813 154 H PHE 17 HN PHE 17 12.817 -5.371 13.606 155 HA PHE 17 HA PHE 17 13.955 -7.860 12.818 156 HB2 PHE 17 HB2 PHE 17 11.166 -7.534 12.104 157 HB3 PHE 17 HB1 PHE 17 11.897 -8.620 13.282 158 HD1 PHE 17 HD1 PHE 17 13.009 -7.106 15.355 159 HD2 PHE 17 HD2 PHE 17 9.529 -6.157 13.023 160 HE1 PHE 17 HE1 PHE 17 12.161 -5.685 17.200 161 HE2 PHE 17 HE2 PHE 17 8.682 -4.734 14.867 162 HZ PHE 17 HZ PHE 17 9.998 -4.497 16.955 Start of MODEL 80 1 H1 LYS 1 HT1 LYS 1 7.993 7.365 -1.236 2 H2 LYS 1 HT2 LYS 1 7.903 9.044 -0.996 3 H3 LYS 1 HT3 LYS 1 8.499 8.423 -2.460 4 HA LYS 1 HA LYS 1 5.800 7.662 -1.651 5 HB2 LYS 1 HB2 LYS 1 5.107 9.802 -3.016 6 HB3 LYS 1 HB1 LYS 1 5.472 9.951 -1.299 7 HG2 LYS 1 HG2 LYS 1 6.607 11.713 -2.605 8 HG3 LYS 1 HG1 LYS 1 7.777 10.645 -1.836 9 HD2 LYS 1 HD2 LYS 1 8.304 9.562 -3.861 10 HD3 LYS 1 HD1 LYS 1 6.826 10.120 -4.647 11 HE2 LYS 1 HE2 LYS 1 7.642 12.343 -4.843 12 HE3 LYS 1 HE1 LYS 1 8.950 12.046 -3.700 13 HZ1 LYS 1 HZ1 LYS 1 8.698 11.173 -6.497 14 HZ2 LYS 1 HZ2 LYS 1 9.646 10.266 -5.418 15 HZ3 LYS 1 HZ3 LYS 1 10.017 11.896 -5.715 16 H PHE 2 HN PHE 2 8.027 6.599 -3.175 17 HA PHE 2 HA PHE 2 6.630 6.255 -5.734 18 HB2 PHE 2 HB2 PHE 2 8.814 7.925 -5.576 19 HB3 PHE 2 HB1 PHE 2 9.540 6.390 -6.051 20 HD1 PHE 2 HD2 PHE 2 6.720 8.700 -6.894 21 HD2 PHE 2 HD1 PHE 2 9.417 5.659 -8.282 22 HE1 PHE 2 HE2 PHE 2 5.892 9.023 -9.209 23 HE2 PHE 2 HE1 PHE 2 8.590 5.982 -10.598 24 HZ PHE 2 HZ PHE 2 6.827 7.664 -11.062 25 H ARG 3 HN ARG 3 8.597 4.693 -6.966 26 HA ARG 3 HA ARG 3 8.190 2.191 -5.613 27 HB2 ARG 3 HB2 ARG 3 9.991 2.698 -7.985 28 HB3 ARG 3 HB1 ARG 3 9.204 1.188 -7.526 29 HG2 ARG 3 HG2 ARG 3 7.817 3.723 -8.446 30 HG3 ARG 3 HG1 ARG 3 7.967 2.223 -9.363 31 HD2 ARG 3 HD2 ARG 3 5.838 1.998 -8.437 32 HD3 ARG 3 HD1 ARG 3 6.833 1.140 -7.263 33 HE ARG 3 HE ARG 3 6.669 3.853 -6.500 34 HH11 ARG 3 HH21 ARG 3 4.719 1.010 -6.815 35 HH12 ARG 3 HH22 ARG 3 3.629 1.451 -5.545 36 HH21 ARG 3 HH11 ARG 3 5.243 4.437 -4.834 37 HH22 ARG 3 HH12 ARG 3 3.925 3.391 -4.424 38 H ARG 4 HN ARG 4 11.211 3.698 -6.782 39 HA ARG 4 HA ARG 4 13.383 3.343 -6.071 40 HB2 ARG 4 HB2 ARG 4 12.054 4.049 -3.445 41 HB3 ARG 4 HB1 ARG 4 13.762 4.239 -3.831 42 HG2 ARG 4 HG2 ARG 4 11.774 5.532 -5.659 43 HG3 ARG 4 HG1 ARG 4 12.038 6.269 -4.083 44 HD2 ARG 4 HD2 ARG 4 13.554 7.269 -5.700 45 HD3 ARG 4 HD1 ARG 4 14.483 6.319 -4.551 46 HE ARG 4 HE ARG 4 15.021 4.832 -6.271 47 HH11 ARG 4 HH21 ARG 4 12.542 7.052 -7.226 48 HH12 ARG 4 HH22 ARG 4 12.627 6.635 -8.904 49 HH21 ARG 4 HH11 ARG 4 15.139 4.286 -8.470 50 HH22 ARG 4 HH12 ARG 4 14.094 5.068 -9.609 51 H GLN 5 HN GLN 5 13.544 1.101 -6.450 52 HA GLN 5 HA GLN 5 13.234 -0.613 -4.068 53 HB2 GLN 5 HB2 GLN 5 13.231 -2.491 -5.662 54 HB3 GLN 5 HB1 GLN 5 11.955 -1.332 -6.033 55 HG2 GLN 5 HG2 GLN 5 14.049 -0.324 -7.488 56 HG3 GLN 5 HG1 GLN 5 14.341 -2.059 -7.601 57 HE21 GLN 5 HE21 GLN 5 11.579 0.255 -7.892 58 HE22 GLN 5 HE22 GLN 5 10.838 -0.577 -9.172 59 H ARG 6 HN ARG 6 15.295 0.447 -3.353 60 HA ARG 6 HA ARG 6 17.593 -1.031 -4.464 61 HB2 ARG 6 HB2 ARG 6 17.198 1.720 -4.685 62 HB3 ARG 6 HB1 ARG 6 18.318 1.568 -3.338 63 HG2 ARG 6 HG2 ARG 6 19.724 1.664 -5.227 64 HG3 ARG 6 HG1 ARG 6 19.630 -0.063 -4.882 65 HD2 ARG 6 HD2 ARG 6 19.152 -0.087 -7.147 66 HD3 ARG 6 HD1 ARG 6 17.521 0.087 -6.505 67 HE ARG 6 HE ARG 6 18.263 2.655 -6.792 68 HH11 ARG 6 HH21 ARG 6 18.524 -0.108 -8.859 69 HH12 ARG 6 HH22 ARG 6 18.425 0.807 -10.325 70 HH21 ARG 6 HH11 ARG 6 18.137 3.863 -8.712 71 HH22 ARG 6 HH12 ARG 6 18.204 3.055 -10.242 72 HA PRO 7 HA PRO 7 16.985 -1.216 0.280 73 HB2 PRO 7 HB2 PRO 7 16.415 -3.917 0.373 74 HB3 PRO 7 HB1 PRO 7 15.189 -2.635 0.359 75 HG2 PRO 7 HG2 PRO 7 16.171 -4.339 -1.873 76 HG3 PRO 7 HG1 PRO 7 14.529 -3.774 -1.519 77 HD2 PRO 7 HD2 PRO 7 16.058 -2.622 -3.445 78 HD3 PRO 7 HD1 PRO 7 14.888 -1.693 -2.478 79 H ARG 8 HN ARG 8 18.668 -2.890 -2.218 80 HA ARG 8 HA ARG 8 20.338 -4.684 -1.051 81 HB2 ARG 8 HB2 ARG 8 21.063 -2.511 -3.027 82 HB3 ARG 8 HB1 ARG 8 22.105 -3.880 -2.644 83 HG2 ARG 8 HG2 ARG 8 20.968 -5.177 -4.089 84 HG3 ARG 8 HG1 ARG 8 19.474 -4.877 -3.202 85 HD2 ARG 8 HD2 ARG 8 19.396 -4.186 -5.623 86 HD3 ARG 8 HD1 ARG 8 19.019 -2.893 -4.487 87 HE ARG 8 HE ARG 8 21.689 -2.593 -4.871 88 HH11 ARG 8 HH21 ARG 8 18.976 -2.953 -6.991 89 HH12 ARG 8 HH22 ARG 8 19.680 -2.023 -8.270 90 HH21 ARG 8 HH11 ARG 8 22.617 -1.376 -6.547 91 HH22 ARG 8 HH12 ARG 8 21.739 -1.129 -8.019 92 H LEU 9 HN LEU 9 20.201 -1.290 -0.454 93 HA LEU 9 HA LEU 9 22.599 -1.468 1.278 94 HB2 LEU 9 HB2 LEU 9 22.496 1.098 1.102 95 HB3 LEU 9 HB1 LEU 9 23.047 0.208 -0.318 96 HG LEU 9 HG LEU 9 20.127 0.579 -0.182 97 HD11 LEU 9 HD11 LEU 9 21.986 2.949 -0.544 98 HD12 LEU 9 HD12 LEU 9 20.814 2.734 0.757 99 HD13 LEU 9 HD13 LEU 9 20.260 2.957 -0.902 100 HD21 LEU 9 HD21 LEU 9 20.483 1.120 -2.559 101 HD22 LEU 9 HD22 LEU 9 21.348 -0.355 -2.130 102 HD23 LEU 9 HD23 LEU 9 22.225 1.165 -2.297 103 H SER 10 HN SER 10 19.224 -0.545 1.065 104 HA SER 10 HA SER 10 19.222 0.151 3.933 105 HB2 SER 10 HB2 SER 10 18.102 1.477 1.792 106 HB3 SER 10 HB1 SER 10 16.737 0.580 2.448 107 HG SER 10 HG SER 10 18.486 2.345 3.824 108 H HIS 11 HN HIS 11 19.332 -2.582 2.854 109 HA HIS 11 HA HIS 11 16.807 -3.844 2.995 110 HB2 HIS 11 HB2 HIS 11 18.045 -5.906 3.166 111 HB3 HIS 11 HB1 HIS 11 18.902 -4.846 2.046 112 HD2 HIS 11 HD2 HIS 11 20.346 -3.045 4.582 113 HE1 HIS 11 HE1 HIS 11 22.204 -6.749 5.387 114 HE2 HIS 11 HE2 HIS 11 22.309 -4.249 5.812 115 H LYS 12 HN LYS 12 18.413 -2.190 5.362 116 HA LYS 12 HA LYS 12 16.764 -3.364 7.444 117 HB2 LYS 12 HB2 LYS 12 19.342 -4.353 7.150 118 HB3 LYS 12 HB1 LYS 12 19.501 -3.141 8.421 119 HG2 LYS 12 HG2 LYS 12 17.605 -4.173 9.633 120 HG3 LYS 12 HG1 LYS 12 17.483 -5.405 8.376 121 HD2 LYS 12 HD2 LYS 12 19.963 -5.902 8.871 122 HD3 LYS 12 HD1 LYS 12 19.729 -4.959 10.344 123 HE2 LYS 12 HE2 LYS 12 19.359 -7.354 10.783 124 HE3 LYS 12 HE1 LYS 12 17.862 -6.445 10.993 125 HZ1 LYS 12 HZ1 LYS 12 18.430 -8.545 9.184 126 HZ2 LYS 12 HZ2 LYS 12 17.973 -7.151 8.325 127 HZ3 LYS 12 HZ3 LYS 12 16.945 -7.794 9.515 128 H GLY 13 HN GLY 13 17.307 -0.761 5.985 129 HA2 GLY 13 HA2 GLY 13 17.433 0.907 8.411 130 HA3 GLY 13 HA1 GLY 13 18.473 1.304 7.045 131 HA PRO 14 HA PRO 14 13.799 1.770 5.559 132 HB2 PRO 14 HB2 PRO 14 12.617 2.212 8.265 133 HB3 PRO 14 HB1 PRO 14 11.946 1.360 6.862 134 HG2 PRO 14 HG2 PRO 14 12.873 0.021 8.948 135 HG3 PRO 14 HG1 PRO 14 13.136 -0.560 7.293 136 HD2 PRO 14 HD2 PRO 14 15.076 0.793 9.141 137 HD3 PRO 14 HD1 PRO 14 15.355 -0.526 7.980 138 H MET 15 HN MET 15 12.166 3.719 7.283 139 HA MET 15 HA MET 15 11.940 5.977 7.494 140 HB2 MET 15 HB2 MET 15 14.923 5.888 7.975 141 HB3 MET 15 HB1 MET 15 13.841 7.203 8.420 142 HG2 MET 15 HG2 MET 15 13.958 6.005 10.423 143 HG3 MET 15 HG1 MET 15 12.507 5.333 9.679 144 HE1 MET 15 HE1 MET 15 16.128 5.330 9.912 145 HE2 MET 15 HE2 MET 15 16.502 4.132 8.678 146 HE3 MET 15 HE3 MET 15 16.596 3.690 10.380 147 HA PRO 16 HA PRO 16 12.453 7.864 3.505 148 HB2 PRO 16 HB2 PRO 16 13.492 10.228 5.032 149 HB3 PRO 16 HB1 PRO 16 12.295 10.177 3.722 150 HG2 PRO 16 HG2 PRO 16 11.577 10.448 6.266 151 HG3 PRO 16 HG1 PRO 16 10.607 9.509 5.118 152 HD2 PRO 16 HD2 PRO 16 12.277 8.559 7.367 153 HD3 PRO 16 HD1 PRO 16 10.904 7.769 6.562 154 H PHE 17 HN PHE 17 15.045 8.379 5.869 155 HA PHE 17 HA PHE 17 17.091 8.918 3.977 156 HB2 PHE 17 HB2 PHE 17 18.048 7.745 6.447 157 HB3 PHE 17 HB1 PHE 17 18.279 9.375 5.824 158 HD1 PHE 17 HD1 PHE 17 15.799 10.678 5.749 159 HD2 PHE 17 HD2 PHE 17 17.097 7.711 8.571 160 HE1 PHE 17 HE1 PHE 17 14.175 11.545 7.408 161 HE2 PHE 17 HE2 PHE 17 15.471 8.577 10.229 162 HZ PHE 17 HZ PHE 17 14.009 10.494 9.649