*HEADER SIGNALING PROTEIN 03-JUL-08 SMS20031 *TITLE 13C, 1H CHEMICAL SHIFTS AND STRUCTURE OF APELIN 17 (HUMAN FORM, MINOR *TITLE 2 CONFORMATION) AT 5C *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 CONFORMATIONAL SAMPLING, SIGNALING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 40 *AUTHOR D.N.LANGELAAN, E.M.BEBBINGTON, T.REDDY, J.K.RAINEY assign (resid 2 and name HN ) (resid 2 and name N ) (resid 2 and name CA ) (resid 2 and name HA ) 7.15 0.5! 0.36 assign (resid 3 and name HN ) (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name HA ) 5.95 0.5! 0.30 assign (resid 4 and name HN ) (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name HA ) 7.11 0.5! 0.20 assign (resid 5 and name HN ) (resid 5 and name N ) (resid 5 and name CA ) (resid 5 and name HA ) 6.49 0.5! 0.18 assign (resid 6 and name HN ) (resid 6 and name N ) (resid 6 and name CA ) (resid 6 and name HA ) 6.37 0.5! 0.09 assign (resid 8 and name HN ) (resid 8 and name N ) (resid 8 and name CA ) (resid 8 and name HA ) 6.77 0.5! 0.30 assign (resid 9 and name HN ) (resid 9 and name N ) (resid 9 and name CA ) (resid 9 and name HA ) 6.53 0.5! 0.06 assign (resid 10 and name HN ) (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name HA ) 6.25 0.5! 0.10 assign (resid 11 and name HN ) (resid 11 and name N ) (resid 11 and name CA ) (resid 11 and name HA ) 6.55 0.5! 0.04 assign (resid 12 and name HN ) (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name HA ) 6.42 0.5! 0.12 assign (resid 15 and name HN ) (resid 15 and name N ) (resid 15 and name CA ) (resid 15 and name HA ) 6.50 0.5! 0.17 assign (resid 17 and name HN ) (resid 17 and name N ) (resid 17 and name CA ) (resid 17 and name HA ) 6.11 0.5! 0.02 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_conBellipsevolumes.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ ! =========== Intraresidue contacts to residue 2 ============ ! =========== Intraresidue contacts to residue 3 ============ ! =========== Intraresidue contacts to residue 4 ============ ! =========== Intraresidue contacts to residue 5 ============ ! =========== Intraresidue contacts to residue 6 ============ ! =========== Intraresidue contacts to residue 7 ============ ! =========== Intraresidue contacts to residue 8 ============ ! =========== Intraresidue contacts to residue 9 ============ ! =========== Intraresidue contacts to residue 10 ============ ! =========== Intraresidue contacts to residue 11 ============ ! =========== Intraresidue contacts to residue 12 ============ ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.305 ! assign (resid 13 and name HA*) (resid 13 and name HA*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 13 and name HA*) (resid 13 and name HA*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HB*) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.965 assign (resid 14 and name HD*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.289 assign (resid 14 and name HB*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.774 assign (resid 14 and name HB*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.247 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.703 ! 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 HD*) (resid 14 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HD*) (resid 14 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HN) (resid 15 and name HG*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 15 and name HB*) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.823 assign (resid 15 and name HA) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.260 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.962 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.824 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.762 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.582 ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name assign (resid 15 and name HG*) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.227 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.155 ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HG*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.508 assign (resid 16 and name HB*) (resid 16 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.229 assign (resid 16 and name HG*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.086 ! 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 HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.856 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.750 assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.652 assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.247 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ ! =========== i+1 contacts to residue 2 ============ ! =========== i+1 contacts to residue 3 ============ ! =========== i+1 contacts to residue 4 ============ ! =========== i+1 contacts to residue 5 ============ ! =========== i+1 contacts to residue 6 ============ ! =========== i+1 contacts to residue 7 ============ ! =========== i+1 contacts to residue 8 ============ ! =========== i+1 contacts to residue 9 ============ ! =========== i+1 contacts to residue 10 ============ ! =========== i+1 contacts to residue 11 ============ ! =========== i+1 contacts to residue 12 ============ ! =========== i+1 contacts to residue 13 ============ assign (resid 14 and name HA) (resid 13 and name HA*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.884) assign (resid 13 and name HA*) (resid 14 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.884) ! =========== i+1 contacts to residue 14 ============ assign (resid 15 and name HN) (resid 14 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.689 ! =========== i+1 contacts to residue 15 ============ ! =========== i+1 contacts to residue 16 ============ assign (resid 17 and name HN) (resid 16 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.504 ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ ! =========== i+2 contacts to residue 3 ============ ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ assign (resid 11 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.753 assign (resid 11 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.352 ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ ! =========== 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 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ !assign (resid 13 and name HN) (resid 10 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 ! =========== 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 ============ ! =========== 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 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_conBgaussianvolumes.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ ! =========== Intraresidue contacts to residue 2 ============ ! =========== Intraresidue contacts to residue 3 ============ ! =========== Intraresidue contacts to residue 4 ============ ! =========== Intraresidue contacts to residue 5 ============ ! =========== Intraresidue contacts to residue 6 ============ ! =========== Intraresidue contacts to residue 7 ============ ! =========== Intraresidue contacts to residue 8 ============ ! =========== Intraresidue contacts to residue 9 ============ ! =========== Intraresidue contacts to residue 10 ============ ! =========== Intraresidue contacts to residue 11 ============ ! =========== Intraresidue contacts to residue 12 ============ ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HN) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.766 ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HA) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.399 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.697 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.214 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.100 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.018 assign (resid 14 and name HA) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.877 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.719 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (11 viol avg 0.065) assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.562 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.427 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (11 viol avg 0.065) assign (resid 14 and name HD*) (resid 14 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.330 assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (90 viol avg 0.452) assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.823 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HG*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.238 assign (resid 15 and name HA) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.903 assign (resid 15 and name HN) (resid 15 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (11 viol avg 0.137) assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.767 assign (resid 15 and name HG*) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (11 viol avg 0.137) assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.345 assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (66 viol avg 0.402) assign (resid 15 and name HA) (resid 15 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.800 ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HA) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.056 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.629 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.571 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.544 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.269 assign (resid 16 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.098 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.036 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.996 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.968 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.951 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.915 assign (resid 16 and name HG*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.878 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.865 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.793 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.758 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.658 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.573 assign (resid 16 and name HA) (resid 16 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (83 viol avg 0.552) assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.308 assign (resid 16 and name HB*) (resid 16 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 1.865 ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HD*) (resid 17 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.685 assign (resid 17 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.069 assign (resid 17 and name HN) (resid 17 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (39 viol avg 0.224) assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.886 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.521 assign (resid 17 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.502 assign (resid 17 and name HN) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.499 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.318 assign (resid 17 and name HA) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.220 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.091 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.835 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.781 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.562 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ ! =========== i+1 contacts to residue 2 ============ ! =========== i+1 contacts to residue 3 ============ ! =========== i+1 contacts to residue 4 ============ ! =========== i+1 contacts to residue 5 ============ ! =========== i+1 contacts to residue 6 ============ ! =========== i+1 contacts to residue 7 ============ ! =========== i+1 contacts to residue 8 ============ ! =========== i+1 contacts to residue 9 ============ ! =========== i+1 contacts to residue 10 ============ ! =========== i+1 contacts to residue 11 ============ ! =========== i+1 contacts to residue 12 ============ assign (resid 12 and name HG*) (resid 13 and name HA*) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 13 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (40 viol avg 0.408) ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 14 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.494 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.112 assign (resid 13 and name HA*) (resid 14 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (100 viol avg 0.884) ! =========== i+1 contacts to residue 14 ============ assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.762 assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.727 assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.697 assign (resid 14 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.212 assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 15 and name HN) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.934 assign (resid 14 and name HD*) (resid 15 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.081) assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (40 viol avg 0.369) assign (resid 14 and name HD*) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.357 ! =========== i+1 contacts to residue 15 ============ ! =========== i+1 contacts to residue 16 ============ assign (resid 17 and name HN) (resid 16 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.190 assign (resid 16 and name HA) (resid 17 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (15 viol avg 0.169) assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.273 assign (resid 16 and name HG*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.149 assign (resid 16 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.049 assign (resid 17 and name HN) (resid 16 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (42 viol avg 0.444) assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.676 assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.537 assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.527 assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.815 assign (resid 17 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 15. (10 viol avg 0.328) ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ ! =========== i+2 contacts to residue 3 ============ ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.908 assign (resid 13 and name HN) (resid 15 and name HB*) 4.400 2.600 2.600 ! Extended to 7A after round 11 assign (resid 13 and name HA*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.514 assign (resid 15 and name HN) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.150 assign (resid 15 and name HN) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.071 ! =========== i+2 contacts to residue 14 ============ !assign (resid 16 and name HB*) (resid 14 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 ! =========== i+2 contacts to residue 15 ============ ! =========== 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 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ ! =========== i+3 contacts to residue 13 ============ !assign (resid 13 and name HA*) (resid 16 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 !assign (resid 13 and name HA*) (resid 16 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 23 ! =========== 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 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ !assign (resid 13 and name HA*) (resid 9 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 ! =========== 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 11 and name HD2) or (resid 6 and name HE) or (resid 6 and name HH**)) ((resid 13 and name HN) or (resid 13 and name HN)) 3.900 2.100 2.100 ! no changes - calc dist 5.190 assign ((resid 12 and name HE*)) ((resid 13 and name HN) or (resid 13 and name HN)) 3.400 1.600 1.600 ! no changes - calc dist 4.324 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_ellipsevolumesmodifiedmar2608.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HG*) (resid 1 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.663 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HB*) (resid 2 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.107 assign (resid 2 and name HB*) (resid 2 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.961 ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.579 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.973 assign (resid 3 and name HD*) (resid 3 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (17 viol avg 0.209) ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HD*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.719 assign (resid 4 and name HD*) (resid 4 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.599 assign (resid 4 and name HB*) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.450 assign (resid 4 and name HD*) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.325 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.525 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.732 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.707 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.675 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.658 ! 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 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HD*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (22 viol avg 0.161) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HG*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.670 assign (resid 7 and name HB*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.656 assign (resid 7 and name HG*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.583 ! 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 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 HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 7 and name HD*) (resid 7 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.738 assign (resid 8 and name HD*) (resid 8 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 28. (11 viol avg 0.164) assign (resid 8 and name HD*) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.282 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.751 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.431 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.369 assign (resid 9 and name HG) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.369 assign (resid 9 and name HG) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.310 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.191 assign (resid 9 and name HG) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.191 assign (resid 9 and name HA) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.088 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 10 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.060 assign (resid 10 and name HB*) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.960 assign (resid 10 and name HB*) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.932 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.745 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 11 and name HB*) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.989 assign (resid 11 and name HB*) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.928 ! assign (resid 11 and name HB*) (resid 11 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 11 and name HB*) (resid 11 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HA) (resid 12 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.411 assign (resid 12 and name HD*) (resid 12 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.146) assign (resid 12 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.751 assign (resid 12 and name HG*) (resid 12 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.663 assign (resid 12 and name HG*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (10 viol avg 0.136) assign (resid 12 and name HB*) (resid 12 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 12 and name HG*) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.056 ! =========== Intraresidue contacts to residue 13 ============ ! =========== Intraresidue contacts to residue 14 ============ ! assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! ! 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 ! =========== Intraresidue contacts to residue 15 ============ ! assign (resid 15 and name HE*) (resid 15 and name HG*) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HE*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 16 ============ ! assign (resid 16 and name HG*) (resid 16 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! ! assign (resid 16 and name HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! ! 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 HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 17 ============ ! assign (resid 17 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 17 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HA) (resid 17 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ ! =========== i+1 contacts to residue 2 ============ !assign (resid 3 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 2 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.668 assign (resid 2 and name HA) (resid 3 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (10 viol avg 0.200) ! =========== i+1 contacts to residue 3 ============ assign (resid 4 and name HA) (resid 3 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.712 assign (resid 4 and name HA) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.235 assign (resid 4 and name HA) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.194 assign (resid 4 and name HG*) (resid 3 and name HH**) 3.900 2.100 2.100 ! incr to 6.0 after round 5. (34 viol avg 0.321) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HA) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (17 viol avg 0.096) assign (resid 5 and name HA) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (17 viol avg 0.096) assign (resid 4 and name HN) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (25 viol avg 0.263) assign (resid 5 and name HN) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (25 viol avg 0.263) ! =========== i+1 contacts to residue 5 ============ assign (resid 6 and name HB*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 25. (10 viol avg 0.205) !assign (resid 6 and name HD*) (resid 5 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 assign (resid 6 and name HG*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (10 viol avg 0.174) assign (resid 6 and name HB*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 25. (10 viol avg 0.205) assign (resid 5 and name HA) (resid 6 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (22 viol avg 0.139) assign (resid 5 and name HG*) (resid 6 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 25. (10 viol avg 0.205) assign (resid 6 and name HA) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (22 viol avg 0.139) !assign (resid 6 and name HG*) (resid 5 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 24 assign (resid 5 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.525 ! =========== i+1 contacts to residue 6 ============ ! =========== i+1 contacts to residue 7 ============ assign (resid 8 and name HA) (resid 7 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (12 viol avg 0.127) assign (resid 7 and name HG*) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (20 viol avg 0.207) assign (resid 8 and name HD*) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 30. (11 viol avg 0.157) !assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 29 assign (resid 7 and name HG*) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (31 viol avg 0.273) assign (resid 8 and name HA) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (16 viol avg 0.208) assign (resid 7 and name HA) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (16 viol avg 0.208) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HN) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (11 viol avg 0.135) assign (resid 9 and name HN) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (11 viol avg 0.135) ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.939 assign (resid 10 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 10. (29 viol avg 0.247) assign (resid 10 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 10. (29 viol avg 0.247) assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.667 assign (resid 10 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.060 ! =========== i+1 contacts to residue 10 ============ assign (resid 11 and name HB*) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.254 assign (resid 11 and name HB*) (resid 10 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (55 viol avg 0.446) assign (resid 11 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.481 assign (resid 11 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.393 assign (resid 11 and name HA) (resid 10 and name HN) 4.400 2.600 2.600 ! made 7 A after round 18 assign (resid 11 and name HA) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (16 viol avg 0.221) assign (resid 10 and name HA) (resid 11 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (16 viol avg 0.221) ! =========== i+1 contacts to residue 11 ============ ! =========== i+1 contacts to residue 12 ============ ! assign (resid 13 and name HA*) (resid 12 and name HB*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HN) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 12 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HG*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 12 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 13 ============ ! assign (resid 13 and name HA*) (resid 14 and name HA) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 13 and name HA*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 14 ============ ! =========== i+1 contacts to residue 15 ============ ! assign (resid 16 and name HD*) (resid 15 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 16 ============ ! assign (resid 16 and name HA) (resid 17 and name HB*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 17 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ assign (resid 3 and name HN) (resid 1 and name HA) 4.400 2.600 2.600 ! Made 7 A after round 16 ! =========== i+2 contacts to residue 2 ============ !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! no changes - calc dist 5.403 !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.674 ! =========== i+2 contacts to residue 3 ============ !assign (resid 3 and name HD*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 23 ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HD*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.074) ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ ! =========== i+2 contacts to residue 8 ============ !assign (resid 8 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 !assign (resid 10 and name HN) (resid 8 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 11 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.503 ! =========== i+2 contacts to residue 10 ============ assign (resid 12 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.565 assign (resid 12 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.544 assign (resid 10 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (25 viol avg 0.183) assign (resid 10 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (25 viol avg 0.183) assign (resid 12 and name HN) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (11 viol avg 0.153) ! =========== i+2 contacts to residue 11 ============ ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ ! assign (resid 13 and name HA*) (resid 15 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ ! assign (resid 17 and name HN) (resid 15 and name HG*) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 ============ !assign (resid 5 and name HB*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 ! =========== i+3 contacts to residue 6 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ ! assign (resid 10 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 10 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ ! assign (resid 9 and name HD**) (resid 13 and name HN) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 14 and name HD*) or (resid 16 and name HD*)) ! ((resid 15 and name HE*)) ! 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl assign ((resid 6 and name HG*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.400 1.600 1.600 ! no changes - calc dist 4.433 assign ((resid 8 and name HG*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 3.400 1.600 1.600 ! no changes - calc dist 4.433 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HG*)) 3.400 1.600 1.600 ! no changes - calc dist 4.169 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 7 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 4.028 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_gaussianvolumesmodifiedmar2608.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.944 assign (resid 1 and name HG*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.748 assign (resid 1 and name HE*) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.734 assign (resid 1 and name HA) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.723 assign (resid 1 and name HA) (resid 1 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (10 viol avg 0.149) assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.905 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HD*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.968 assign (resid 2 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.644 assign (resid 2 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.608 assign (resid 2 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 !assign (resid 2 and name HZ) (resid 2 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 2.336) assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.746 !assign (resid 2 and name HA) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 2.336) !assign (resid 2 and name HB*) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.915) assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.644 assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.796 assign (resid 2 and name HA) (resid 2 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (51 viol avg 0.389) assign (resid 2 and name HD*) (resid 2 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (51 viol avg 0.389) assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.634 ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HB*) (resid 3 and name HE) 3.900 2.100 2.100 ! no changes - calc dist 5.830 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.314 assign (resid 3 and name HE) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.296 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.258 assign (resid 3 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.794 assign (resid 3 and name HB*) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.486 assign (resid 3 and name HE) (resid 3 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.274 assign (resid 3 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.165 assign (resid 3 and name HG*) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.140 assign (resid 3 and name HN) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (14 viol avg 0.166) assign (resid 3 and name HD*) (resid 3 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (14 viol avg 0.166) assign (resid 3 and name HG*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.938 assign (resid 3 and name HN) (resid 3 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (26 viol avg 0.124) assign (resid 3 and name HD*) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.447 assign (resid 3 and name HA) (resid 3 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (17 viol avg 0.209) assign (resid 3 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (26 viol avg 0.124) assign (resid 3 and name HE) (resid 3 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.323 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.300 assign (resid 3 and name HN) (resid 3 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (26 viol avg 0.124) assign (resid 3 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.075 assign (resid 3 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.015 assign (resid 3 and name HD*) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign (resid 3 and name HD*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.933 assign (resid 3 and name HB*) (resid 3 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.907 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.876 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.862 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.862 assign (resid 3 and name HN) (resid 3 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (62 viol avg 0.388) assign (resid 3 and name HG*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.766 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.739 assign (resid 3 and name HD*) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.720 assign (resid 3 and name HB*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign (resid 3 and name HD*) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.630 assign (resid 3 and name HG*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.522 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.500 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.397 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.353 ! assign (resid 3 and name HH**) (resid 3 and name HH**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 3 and name HH**) (resid 3 and name HH**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HN) (resid 4 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.112) assign (resid 4 and name HD*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.112) assign (resid 4 and name HA) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.431 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 4 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.895 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign (resid 4 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (34 viol avg 0.111) assign (resid 4 and name HB*) (resid 4 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.691 assign (resid 4 and name HA) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.627 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (30 viol avg 0.310) assign (resid 4 and name HA) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.576 assign (resid 4 and name HA) (resid 4 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (30 viol avg 0.310) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.346) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.346) assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.346) assign (resid 4 and name HG*) (resid 4 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.378 assign (resid 4 and name HN) (resid 4 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (65 viol avg 0.358) assign (resid 4 and name HB*) (resid 4 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 1.988 assign (resid 4 and name HD*) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 1.800 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.800 assign (resid 5 and name HG*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.947 assign (resid 5 and name HG*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.859 assign (resid 5 and name HA) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.802 assign (resid 5 and name HN) (resid 5 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (54 viol avg 0.517) assign (resid 5 and name HB*) (resid 5 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.669 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.666 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (35 viol avg 0.433) assign (resid 5 and name HB*) (resid 5 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.546 assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (35 viol avg 0.433) assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.515 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (35 viol avg 0.433) assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 15. (14 viol avg 0.132) ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HB*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 6 and name HD*) (resid 6 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 26. (10 viol avg 0.198) assign (resid 6 and name HB*) (resid 6 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign (resid 6 and name HN) (resid 6 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (39 viol avg 0.132) assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.473) assign (resid 6 and name HN) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 26. (10 viol avg 0.192) assign (resid 6 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 16. (10 viol avg 0.114) assign (resid 6 and name HG*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 26. (10 viol avg 0.192) assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.473) assign (resid 6 and name HA) (resid 6 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (34 viol avg 0.337) assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.548 assign (resid 6 and name HG*) (resid 6 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (34 viol avg 0.337) assign (resid 6 and name HN) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.473) assign (resid 6 and name HB*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.504 assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.488 assign (resid 6 and name HN) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.473) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.746 assign (resid 7 and name HA) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.703 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.246 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.193 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.031 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign (resid 7 and name HG*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.806 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (19 viol avg 0.060) assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (19 viol avg 0.060) assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (19 viol avg 0.060) assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (19 viol avg 0.060) assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 7 and name HB*) (resid 7 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.479 assign (resid 7 and name HA) (resid 7 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (60 viol avg 0.590) assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.269 assign (resid 7 and name HB*) (resid 7 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.262 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.183 assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.123 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.074 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.721 assign (resid 8 and name HA) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.607 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.376 assign (resid 8 and name HN) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.323 assign (resid 8 and name HN) (resid 8 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (10 viol avg 0.227) assign (resid 8 and name HA) (resid 8 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 28. (11 viol avg 0.164) assign (resid 8 and name HN) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.850 assign (resid 8 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (31 viol avg 0.115) assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (25 viol avg 0.453) assign (resid 8 and name HG*) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (46 viol avg 0.360) assign (resid 8 and name HA) (resid 8 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (46 viol avg 0.360) assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (25 viol avg 0.453) assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.585 assign (resid 8 and name HD*) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.571 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (25 viol avg 0.453) assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.502 assign (resid 8 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (31 viol avg 0.115) assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.467 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (25 viol avg 0.453) assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.411 assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.298 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (19 viol avg 0.124) assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.086 assign (resid 8 and name HD*) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (19 viol avg 0.124) assign (resid 8 and name HD*) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 1.983 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 9 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.178 assign (resid 9 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (10 viol avg 0.072) assign (resid 9 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (10 viol avg 0.072) assign (resid 9 and name HD**) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (10 viol avg 0.072) assign (resid 9 and name HG) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 23. (16 viol avg 0.203) assign (resid 9 and name HD**) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (10 viol avg 0.072) assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.241 assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.184 assign (resid 9 and name HN) (resid 9 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 23. (16 viol avg 0.203) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.947 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.844 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (44 viol avg 0.557) assign (resid 9 and name HA) (resid 9 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.623 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (35 viol avg 0.387) assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (35 viol avg 0.387) assign (resid 9 and name HB*) (resid 9 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.463 assign (resid 9 and name HA) (resid 9 and name HG) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (76 viol avg 0.673) assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (44 viol avg 0.557) assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (13 viol avg 0.128) assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.322 assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.281 assign (resid 9 and name HB*) (resid 9 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.254 assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (44 viol avg 0.557) ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.949 assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.657 assign (resid 10 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (32 viol avg 0.338) assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.543 assign (resid 10 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (32 viol avg 0.338) ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HD2) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.079 assign (resid 11 and name HD2) (resid 11 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (13 viol avg 0.192) assign (resid 11 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.375 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 11 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.337 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 11 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.306 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.300 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 11 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.149 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 2.949 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.647 assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.612 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HB*) (resid 12 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.898 assign (resid 12 and name HN) (resid 12 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (25 viol avg 0.231) assign (resid 12 and name HE*) (resid 12 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.376 assign (resid 12 and name HA) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.166 assign (resid 12 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (10 viol avg 0.136) assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.094 assign (resid 12 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.987 assign (resid 12 and name HG*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.873 assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.829 assign (resid 12 and name HB*) (resid 12 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.779 assign (resid 12 and name HA) (resid 12 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (46 viol avg 0.386) assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (38 viol avg 0.437) assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.400 assign (resid 12 and name HA) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.146) ! =========== Intraresidue contacts to residue 13 ============ ! assign (resid 13 and name HN) (resid 13 and name HA*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 13 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== Intraresidue contacts to residue 14 ============ ! assign (resid 14 and name HD*) (resid 14 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HG*) (resid 14 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 14 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== Intraresidue contacts to residue 15 ============ ! assign (resid 15 and name HG*) (resid 15 and name HA) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 15 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 15 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 15 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== Intraresidue contacts to residue 16 ============ ! assign (resid 16 and name HD*) (resid 16 and name HA) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 16 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 16 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== Intraresidue contacts to residue 17 ============ ! assign (resid 17 and name HZ) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HZ) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ assign (resid 1 and name HG*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.876 assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.670 assign (resid 2 and name HN) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.404 assign (resid 2 and name HA) (resid 1 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (12 viol avg 0.127) assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.250 assign (resid 1 and name HB*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.236 !assign (resid 1 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 !assign (resid 2 and name HD*) (resid 1 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 1 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.014 !assign (resid 1 and name HA) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (64 viol avg 1.515) assign (resid 1 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (69 viol avg 0.420) assign (resid 2 and name HB*) (resid 1 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (73 viol avg 0.387) assign (resid 1 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.207 ! =========== i+1 contacts to residue 2 ============ assign (resid 3 and name HB*) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.650 assign (resid 2 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.018 assign (resid 3 and name HG*) (resid 2 and name HA) 4.400 2.600 2.600 ! made 7A after round 18 assign (resid 3 and name HN) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.547 assign (resid 2 and name HA) (resid 3 and name HG*) 4.400 2.600 2.600 ! made 7A after round 18 assign (resid 3 and name HB*) (resid 2 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (35 viol avg 0.231) assign (resid 3 and name HA) (resid 2 and name HB*) 4.400 2.600 2.600 ! incr to 6.0 after round 3. (81 viol avg 0.347) assign (resid 2 and name HA) (resid 3 and name HG*) 4.400 2.600 2.600 ! made 7A after round 18 !assign (resid 2 and name HZ) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.358 !assign (resid 3 and name HN) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.334 assign (resid 3 and name HA) (resid 2 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (10 viol avg 0.200) !assign (resid 2 and name HZ) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (51 viol avg 0.790) !assign (resid 2 and name HZ) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.192 assign (resid 3 and name HA) (resid 2 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (81 viol avg 0.347) assign (resid 2 and name HD*) (resid 3 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (14 viol avg 0.223) assign (resid 2 and name HA) (resid 3 and name HD*) 4.400 2.600 2.600 ! lengthened to 7A after round 11 assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.465 assign (resid 2 and name HD*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (12 viol avg 0.272) assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.405 assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.377 assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 3 and name HN) (resid 2 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (12 viol avg 0.272) assign (resid 3 and name HB*) (resid 2 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (46 viol avg 0.257) assign (resid 2 and name HA) (resid 3 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (46 viol avg 0.257) assign (resid 2 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (40 viol avg 0.316) assign (resid 3 and name HN) (resid 2 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (40 viol avg 0.316) ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HA) (resid 4 and name HD*) 4.400 2.600 2.600 ! could be commented out due to major violation after round 9!I lengthened it to 7Amax assign (resid 4 and name HN) (resid 3 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (12 viol avg 0.167) assign (resid 3 and name HD*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (12 viol avg 0.167) !assign (resid 4 and name HD*) (resid 3 and name HH**) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 4 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (47 viol avg 0.461) assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (47 viol avg 0.461) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HD*) (resid 5 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 6.000 assign (resid 5 and name HG*) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.018 assign (resid 4 and name HN) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 10. (54 viol avg 0.376) assign (resid 5 and name HB*) (resid 4 and name HN) 4.400 2.600 2.600 ! Made to 7A after round 13 assign (resid 5 and name HE2*) (resid 4 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.102) assign (resid 4 and name HG*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.292 assign (resid 4 and name HD*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.250 assign (resid 4 and name HN) (resid 5 and name HB*) 4.400 2.600 2.600 ! made 7A after round 13 assign (resid 4 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.928 assign (resid 5 and name HN) (resid 4 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (36 viol avg 0.291) assign (resid 5 and name HG*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (16 viol avg 0.286) assign (resid 5 and name HB*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (35 viol avg 0.277) assign (resid 4 and name HA) (resid 5 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (16 viol avg 0.286) assign (resid 4 and name HG*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (14 viol avg 0.134) assign (resid 5 and name HN) (resid 4 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (13 viol avg 0.168) assign (resid 5 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.460 assign (resid 5 and name HB*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (35 viol avg 0.277) assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (35 viol avg 0.277) assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (35 viol avg 0.277) assign (resid 4 and name HG*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (14 viol avg 0.134) assign (resid 5 and name HB*) (resid 4 and name HN) 4.400 2.600 2.600 ! made to 7A after round 13 assign (resid 4 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (42 viol avg 0.445) assign (resid 5 and name HE2*) (resid 4 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.102) assign (resid 4 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (17 viol avg 0.273) assign (resid 5 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 13. (17 viol avg 0.273) ! =========== i+1 contacts to residue 5 ============ assign (resid 6 and name HD*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.224) assign (resid 5 and name HE2*) (resid 6 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.224) assign (resid 5 and name HG*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 28. (10 viol avg 0.155) assign (resid 5 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.938 assign (resid 6 and name HD*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.224) assign (resid 6 and name HB*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (24 viol avg 0.209) assign (resid 5 and name HE2*) (resid 6 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 26. (10 viol avg 0.092) assign (resid 5 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (27 viol avg 0.370) assign (resid 6 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (27 viol avg 0.370) ! =========== i+1 contacts to residue 6 ============ !assign (resid 7 and name HA) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 6 and name HA) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (61 viol avg 0.381) assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 27. (10 viol avg 0.137) assign (resid 7 and name HB*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (61 viol avg 0.381) assign (resid 6 and name HN) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 27. (10 viol avg 0.137) assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (41 viol avg 0.275) assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.166 assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.044 assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (41 viol avg 0.275) assign (resid 6 and name HN) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 27. (10 viol avg 0.137) assign (resid 6 and name HA) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (66 viol avg 0.073) assign (resid 7 and name HG*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (66 viol avg 0.073) assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (81 viol avg 0.537) assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.229 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.207 assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.156 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.134 ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.138 assign (resid 7 and name HB*) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (12 viol avg 0.127) !assign (resid 7 and name HD*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 29 assign (resid 8 and name HN) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (31 viol avg 0.273) !assign (resid 8 and name HG*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 7 and name HA) (resid 8 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (13 viol avg 0.149) !assign (resid 8 and name HG*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.907 assign (resid 8 and name HN) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.890 assign (resid 8 and name HB*) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (13 viol avg 0.149) assign (resid 8 and name HN) (resid 7 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.373) assign (resid 7 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (29 viol avg 0.373) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HN) (resid 9 and name HD**) 3.900 2.100 2.100 ! no changes - calc dist 5.111 assign (resid 9 and name HD**) (resid 8 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.594 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.574 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.574 assign (resid 8 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.551 assign (resid 8 and name HD*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 23. (10 viol avg 0.090) assign (resid 9 and name HD**) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.071) assign (resid 9 and name HD**) (resid 8 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.344 assign (resid 9 and name HD**) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.071) assign (resid 8 and name HA) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (30 viol avg 0.277) assign (resid 8 and name HD*) (resid 9 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.071) assign (resid 9 and name HN) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 23. (10 viol avg 0.090) assign (resid 8 and name HA) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (30 viol avg 0.277) assign (resid 8 and name HD*) (resid 9 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.071) assign (resid 8 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (72 viol avg 0.560) assign (resid 8 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.275) assign (resid 9 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (34 viol avg 0.275) ! =========== i+1 contacts to residue 9 ============ assign (resid 10 and name HB*) (resid 9 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (18 viol avg 0.172) assign (resid 10 and name HB*) (resid 9 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (18 viol avg 0.172) assign (resid 10 and name HB*) (resid 9 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (18 viol avg 0.172) assign (resid 10 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 9 and name HD**) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (10 viol avg 0.159) assign (resid 9 and name HD**) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (10 viol avg 0.159) assign (resid 10 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (10 viol avg 0.159) assign (resid 9 and name HG) (resid 10 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (12 viol avg 0.132) assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 10 and name HN) (resid 9 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (12 viol avg 0.132) assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 9 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (72 viol avg 0.593) ! =========== i+1 contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (11 viol avg 0.204) assign (resid 10 and name HN) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (55 viol avg 0.446) assign (resid 10 and name HA) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (16 viol avg 0.080) assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.436 assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.294 assign (resid 10 and name HA) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (16 viol avg 0.080) ! =========== i+1 contacts to residue 11 ============ !assign (resid 12 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 24 assign (resid 11 and name HA) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (59 viol avg 0.242) !assign (resid 11 and name HA) (resid 12 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.257 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.008 assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 11 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (48 viol avg 0.254) assign (resid 12 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (48 viol avg 0.254) ! =========== i+1 contacts to residue 12 ============ ! assign (resid 12 and name HB*) (resid 13 and name HN) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HG*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 12 and name HD*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HD*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 12 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 12 and name HA) (resid 13 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 13 ============ ! assign (resid 14 and name HG*) (resid 13 and name HN) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 14 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HN) (resid 14 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HG*) (resid 13 and name HA*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 13 and name HA*) (resid 14 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 14 ============ ! assign (resid 14 and name HA) (resid 15 and name HG*) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HD*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 14 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 14 and name HA) (resid 15 and name HN) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 14 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 15 ============ ! assign (resid 16 and name HD*) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HE*) (resid 16 and name HD*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 16 and name HB*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 15 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 15 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 15 and name HA) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 16 ============ ! assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HD*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HZ) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HG*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 3 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (11 viol avg 0.174) assign (resid 3 and name HN) (resid 1 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (20 viol avg 0.221) assign (resid 1 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (20 viol avg 0.221) assign (resid 1 and name HA) (resid 3 and name HN) 4.400 2.600 2.600 ! made 7A after round 16 ! =========== i+2 contacts to residue 2 ============ assign (resid 2 and name HB*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (28 viol avg 0.233) assign (resid 2 and name HB*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (28 viol avg 0.233) !assign (resid 2 and name HZ) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.173 assign (resid 2 and name HD*) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (10 viol avg 0.103) assign (resid 4 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (10 viol avg 0.103) !assign (resid 4 and name HA) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign (resid 2 and name HD*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (35 viol avg 0.274) !assign (resid 4 and name HG*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.491 !assign (resid 4 and name HB*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.311 !assign (resid 2 and name HZ) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 2 and name HA) (resid 4 and name HN) 4.400 2.600 2.600 ! made 7 A after round 13 ! =========== i+2 contacts to residue 3 ============ assign (resid 3 and name HG*) (resid 5 and name HN) 4.400 2.600 2.600 ! made 7 A after round 12 assign (resid 5 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.320 assign (resid 5 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.976 assign (resid 5 and name HA) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.400 assign (resid 5 and name HA) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.286 assign (resid 5 and name HG*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (12 viol avg 0.061) assign (resid 5 and name HG*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (12 viol avg 0.061) assign (resid 3 and name HH**) (resid 5 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (12 viol avg 0.061) assign (resid 5 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (11 viol avg 0.251) ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HD*) (resid 5 and name HN) 4.400 2.600 2.600 ! made 7A after round 30 assign (resid 7 and name HD*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (14 viol avg 0.168) !assign (resid 7 and name HD*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 30 !assign (resid 7 and name HA) (resid 5 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ assign (resid 9 and name HG) (resid 7 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.868 !assign (resid 7 and name HG*) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign (resid 7 and name HG*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.681 assign (resid 7 and name HB*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.618 assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.598 assign (resid 9 and name HG) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (48 viol avg 0.426) assign (resid 9 and name HD**) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.426 assign (resid 7 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.097) assign (resid 9 and name HN) (resid 7 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.097) assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.155 assign (resid 9 and name HD**) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.131 assign (resid 7 and name HG*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.084 assign (resid 9 and name HD**) (resid 7 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.916 assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.852 assign (resid 9 and name HD**) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.683 assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.623 assign (resid 9 and name HD**) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.416 assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (67 viol avg 0.366) ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 11 and name HE1) 3.900 2.100 2.100 ! no changes - calc dist 5.639 assign (resid 11 and name HN) (resid 9 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.178 assign (resid 9 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (35 viol avg 0.286) ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ ! =========== i+2 contacts to residue 12 ============ ! assign (resid 12 and name HN) (resid 14 and name HD*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+2 contacts to residue 13 ============ ! assign (resid 15 and name HN) (resid 13 and name HA*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ ! assign (resid 15 and name HE*) (resid 17 and name HZ) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HA) (resid 17 and name HN) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 17 and name HN) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HN) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 15 and name HE*) (resid 17 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 ============ !assign (resid 2 and name HZ) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.596 ! =========== i+3 contacts to residue 3 ============ assign (resid 6 and name HN) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.280 assign (resid 3 and name HH**) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.379 assign (resid 6 and name HN) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (48 viol avg 0.526) ! =========== i+3 contacts to residue 4 ============ ! =========== i+3 contacts to residue 5 ============ ! =========== i+3 contacts to residue 6 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ ! assign (resid 12 and name HN) (resid 15 and name HG*) 3.400 1.600 1.600 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ ! assign (resid 9 and name HD**) (resid 13 and name HN) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 9 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 9 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! assign (resid 9 and name HD**) (resid 13 and name HA*) 2.900 1.100 1.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 ============ ! assign (resid 16 and name HD*) (resid 11 and name HE1) 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl ! =========== 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 7 and name HD*) or (resid 14 and name HD*)) ! ((resid 9 and name HN)) ! 3.900 2.100 2.100 ! Commented out at user request by SparkyNOEcal.tcl assign ((resid 6 and name HA)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! no changes - calc dist 5.186 assign ((resid 8 and name HB*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 3.900 2.100 2.100 ! no changes - calc dist 5.115 assign ((resid 2 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 4.400 2.600 2.600 ! could be commented out due to major violation after round 11 assign ((resid 6 and name HE) or (resid 6 and name HH**)) ((resid 5 and name HG*)) 4.400 2.600 2.600 ! made 7A after round 25 assign ((resid 4 and name HN)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (20 viol avg 0.237) assign ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 2 and name HD*)) ((resid 5 and name HN)) 4.400 2.600 2.600 ! could be commented out due to major violation after round 15 assign ((resid 2 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 4.400 2.600 2.600 ! could be commented out due to major violation after round 11 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.071 assign ((resid 6 and name HE) or (resid 6 and name HH**)) ((resid 6 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.053 assign ((resid 2 and name HA)) ((resid 3 and name HB*) or (resid 4 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (51 viol avg 0.297) assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 5 and name HG*)) 4.400 2.600 2.600 ! made 7 Aafter round 2 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 24. (11 viol avg 0.197) assign ((resid 4 and name HA)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (16 viol avg 0.179) assign ((resid 4 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.733 assign ((resid 4 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.721 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.706 assign ((resid 6 and name HB*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.694 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.682 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.667 assign ((resid 7 and name HD*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (21 viol avg 0.297) assign ((resid 7 and name HD*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (17 viol avg 0.197) assign ((resid 8 and name HG*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.372 assign ((resid 3 and name HB*) or (resid 4 and name HB*)) ((resid 2 and name HA)) 3.400 1.600 1.600 ! incr to 5.0 after round 10. (51 viol avg 0.297) assign ((resid 6 and name HA)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (17 viol avg 0.131) !assign ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 6 and name HE) or (resid 6 and name HH**) or (resid 2 and name HD*) or (resid 17 and name HD*)) ! ((resid 9 and name HA)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign ((resid 4 and name HG*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.117 !assign ((resid 9 and name HA)) ! ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 6 and name HE) or (resid 6 and name HH**)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign ((resid 6 and name HH**) or (resid 8 and name HH**)) ((resid 7 and name HD*)) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (11 viol avg 0.097) assign ((resid 8 and name HB*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign ((resid 5 and name HN)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.143) assign ((resid 6 and name HB*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 2.955 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HG*)) 2.900 1.100 1.100 ! no changes - calc dist 2.933 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HD*)) 2.900 1.100 1.100 ! no changes - calc dist 2.915 assign ((resid 4 and name HD*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign ((resid 6 and name HN)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (23 viol avg 0.170) assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.782 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 2.696 assign ((resid 3 and name HB*) or (resid 4 and name HB*)) ((resid 4 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (15 viol avg 0.205) assign ((resid 6 and name HD*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.300 0.500 0.500 ! no changes - calc dist 2.423 ! assign ((resid 7 and name HD*) or (resid 14 and name HD*)) ! ((resid 7 and name HG*) or (resid 14 and name HG*)) ! 2.300 0.500 0.500 ! Commented out at user request by SparkyNOEcal.tcl !Here are the ambiguous NOEs I created, PHE HZ --> PHE HZ/HE* !assign (resid 2 and name HZ) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.192 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 3 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (25 viol avg 0.339) !assign (resid 4 and name HB*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.311 assign ((resid 4 and name HB*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (16 viol avg 0.257) !assign (resid 2 and name HZ) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.173 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 4 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (18 viol avg 0.165) !assign (resid 3 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign ((resid 3 and name HD*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 4.400 2.600 2.600 ! made 7 A after round 12 !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! no changes - calc dist 5.403 assign ((resid 4 and name HD*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! no changes - calc dist 2.782 !assign (resid 3 and name HN) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.334 assign ((resid 3 and name HN)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (25 viol avg 0.339) !assign (resid 4 and name HA) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign ((resid 4 and name HA)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (10 viol avg 0.073) !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.674 assign ((resid 4 and name HD*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (17 viol avg 0.206) !assign (resid 2 and name HZ) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 1. (51 viol avg 0.790) assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 3 and name HD*)) 4.400 2.600 2.600 ! made 7 A after round 11 !assign (resid 2 and name HZ) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 4 and name HA)) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (10 viol avg 0.073) !assign (resid 2 and name HZ) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.358 !assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ! ((resid 3 and name HA)) ! 3.900 2.100 2.100 ! removed after round 15 !assign (resid 2 and name HA) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 2.336) assign ((resid 2 and name HA)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (99 viol avg 0.319) !assign (resid 2 and name HZ) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign ((resid 2 and name HZ) or (resid 2 and name HE*) or (resid 4 and name HE*) or (resid 4 and name HH*)) ((resid 5 and name HN)) 4.400 2.600 2.600 ! made 7A after round 16 !assign (resid 2 and name HZ) (resid 2 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 2.336) assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 2 and name HA)) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (99 viol avg 0.319) !assign (resid 1 and name HA) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (64 viol avg 1.515) !assign ((resid 1 and name HA)) ! ((resid 2 and name HZ) or (resid 2 and name HE*)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 !assign (resid 4 and name HG*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.491 assign ((resid 4 and name HG*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (17 viol avg 0.190) !assign (resid 2 and name HB*) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 1. (100 viol avg 0.915) assign ((resid 2 and name HB*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! no changes - calc dist 2.782 !assign (resid 16 and name HB*) (resid 14 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign ((resid 16 and name HB*) or (resid 14 and name HB*)) ((resid 16 and name HD*) or (resid 14 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 2.782 !assign (resid 5 and name HB*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 9 assign ((resid 5 and name HB*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.900 2.100 2.100 ! no changes - calc dist 2.782 !assign (resid 13 and name HA*) (resid 9 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign ((resid 13 and name HA*) or (resid 10 and name HB*)) ((resid 9 and name HB*)) 3.900 2.100 2.100 ! changed after round 10 !assign (resid 7 and name HA) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign ((resid 7 and name HA*) or (resid 10 and name HA*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.900 2.100 2.100 ! changed after round 10 !assign (resid 7 and name HA) (resid 5 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 !assign ((resid 7 and name HA) or (resid 10 and name HA)) ! ((resid 5 and name HG*)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 !assign (resid 6 and name HD*) (resid 5 and name HA) 3.900 2.100 2.100 !made ambiguous after round 13 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 5 and name HA)) 4.400 2.600 2.600 ! Made 7A after round 13 !assign (resid 11 and name HA) (resid 12 and name HD*) 3.900 2.100 2.100 ! made ambiguous after round 13 !assign ((resid 11 and name HA)) ! ((resid 12 and name HD*) or (resid 4 and name HG*)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 !assign (resid 13 and name HN) (resid 10 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 assign ((resid 10 and name HN) or (resid 13 and name HN)) ((resid 10 and name HB*)) 3.900 2.100 2.100 ! could be commente !assign (resid 8 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 !made ambiguos after round 15 assign ((resid 8 and name HN) or (resid 11 and name HN)) ((resid 10 and name HN)) 3.900 2.100 2.100 ! Made ambigous after round 13 !assign (resid 10 and name HN) (resid 8 and name HN) 3.900 2.100 2.100 ! made ambigous after round 15 assign ((resid 10 and name HN)) ((resid 8 and name HN) or (resid 11 and name HN)) 3.900 2.100 2.100 ! made ambiguous after round 13 !assign (resid 8 and name HG*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign ((resid 8 and name HG*) or (resid 6 and name HG*) or (resid 4 and name HG*)) ((resid 7 and name HD*)) 3.900 2.100 2.100 ! Made ambigous after round 13 !assign (resid 7 and name HG*) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 18 assign ((resid 7 and name HG*) or (resid 14 and name HG*)) ((resid 9 and name HN)) 4.400 2.600 2.600 ! Made ambigous and 7 Aafter round 21 !assign (resid 6 and name HG*) (resid 5 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 24 assign ((resid 3 and name HB*) or (resid 4 and name HB*)) ((resid 5 and name HA)) 4.400 2.600 2.600 ! Made ambigous and 7 Aafter round 24 !assign (resid 12 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 24 assign ((resid 12 and name HG*)) ((resid 11 and name HN) or (resid 8 and name HN)) 4.400 2.600 2.600 ! made ambiguous and 7A after round 27 !assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 29 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 7 and name HD*)) 3.900 2.100 2.100 ! Made ambigous after round 29. Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 5.639 1.412 -10.890 2 H2 LYS 1 HT2 LYS 1 6.909 0.314 -11.157 3 H3 LYS 1 HT3 LYS 1 6.847 1.773 -12.025 4 HA LYS 1 HA LYS 1 8.405 2.295 -10.452 5 HB2 LYS 1 HB2 LYS 1 6.645 3.958 -10.324 6 HB3 LYS 1 HB1 LYS 1 5.699 2.933 -9.244 7 HG2 LYS 1 HG2 LYS 1 7.094 3.317 -7.430 8 HG3 LYS 1 HG1 LYS 1 8.495 3.657 -8.447 9 HD2 LYS 1 HD2 LYS 1 7.496 5.799 -9.131 10 HD3 LYS 1 HD1 LYS 1 6.076 5.461 -8.140 11 HE2 LYS 1 HE2 LYS 1 8.262 5.087 -6.420 12 HE3 LYS 1 HE1 LYS 1 8.649 6.542 -7.339 13 HZ1 LYS 1 HZ1 LYS 1 6.063 6.932 -6.786 14 HZ2 LYS 1 HZ2 LYS 1 7.338 7.526 -5.833 15 HZ3 LYS 1 HZ3 LYS 1 6.550 6.084 -5.400 16 H PHE 2 HN PHE 2 6.573 -0.367 -9.833 17 HA PHE 2 HA PHE 2 6.365 -1.185 -7.360 18 HB2 PHE 2 HB2 PHE 2 6.576 -2.590 -9.545 19 HB3 PHE 2 HB1 PHE 2 8.237 -2.843 -9.008 20 HD1 PHE 2 HD2 PHE 2 4.671 -3.325 -8.122 21 HD2 PHE 2 HD1 PHE 2 8.746 -4.208 -7.091 22 HE1 PHE 2 HE2 PHE 2 3.892 -5.046 -6.516 23 HE2 PHE 2 HE1 PHE 2 7.967 -5.930 -5.486 24 HZ PHE 2 HZ PHE 2 5.540 -6.349 -5.198 25 H ARG 3 HN ARG 3 7.471 -1.428 -5.495 26 HA ARG 3 HA ARG 3 10.320 -0.654 -5.498 27 HB2 ARG 3 HB2 ARG 3 8.838 0.762 -4.137 28 HB3 ARG 3 HB1 ARG 3 8.310 -0.658 -3.233 29 HG2 ARG 3 HG2 ARG 3 11.212 -0.488 -3.332 30 HG3 ARG 3 HG1 ARG 3 10.507 0.968 -2.630 31 HD2 ARG 3 HD2 ARG 3 9.196 -0.416 -1.066 32 HD3 ARG 3 HD1 ARG 3 9.896 -1.873 -1.766 33 HE ARG 3 HE ARG 3 11.892 -0.023 -0.822 34 HH11 ARG 3 HH21 ARG 3 9.665 -2.527 0.040 35 HH12 ARG 3 HH22 ARG 3 10.558 -3.032 1.434 36 HH21 ARG 3 HH11 ARG 3 13.069 -0.679 1.006 37 HH22 ARG 3 HH12 ARG 3 12.486 -1.986 1.982 38 H ARG 4 HN ARG 4 11.606 -2.390 -5.550 39 HA ARG 4 HA ARG 4 10.785 -4.847 -4.167 40 HB2 ARG 4 HB2 ARG 4 12.444 -4.212 -6.481 41 HB3 ARG 4 HB1 ARG 4 13.237 -5.330 -5.370 42 HG2 ARG 4 HG2 ARG 4 11.397 -6.869 -5.471 43 HG3 ARG 4 HG1 ARG 4 10.389 -5.701 -6.325 44 HD2 ARG 4 HD2 ARG 4 11.507 -5.993 -8.332 45 HD3 ARG 4 HD1 ARG 4 13.007 -6.476 -7.546 46 HE ARG 4 HE ARG 4 10.962 -8.406 -7.077 47 HH11 ARG 4 HH21 ARG 4 13.128 -7.165 -9.474 48 HH12 ARG 4 HH22 ARG 4 13.234 -8.657 -10.349 49 HH21 ARG 4 HH11 ARG 4 11.098 -10.366 -8.218 50 HH22 ARG 4 HH12 ARG 4 12.085 -10.469 -9.637 51 H GLN 5 HN GLN 5 12.908 -6.050 -3.303 52 HA GLN 5 HA GLN 5 14.043 -4.219 -1.296 53 HB2 GLN 5 HB2 GLN 5 14.549 -6.252 -0.014 54 HB3 GLN 5 HB1 GLN 5 12.838 -6.189 -0.439 55 HG2 GLN 5 HG2 GLN 5 13.087 -8.236 -1.344 56 HG3 GLN 5 HG1 GLN 5 14.047 -7.472 -2.609 57 HE21 GLN 5 HE21 GLN 5 16.029 -8.495 -2.856 58 HE22 GLN 5 HE22 GLN 5 16.931 -9.193 -1.599 59 H ARG 6 HN ARG 6 16.305 -5.128 -0.514 60 HA ARG 6 HA ARG 6 17.995 -5.202 -2.921 61 HB2 ARG 6 HB2 ARG 6 18.275 -4.067 -0.196 62 HB3 ARG 6 HB1 ARG 6 19.739 -4.743 -0.903 63 HG2 ARG 6 HG2 ARG 6 19.543 -2.360 -1.470 64 HG3 ARG 6 HG1 ARG 6 19.394 -3.344 -2.925 65 HD2 ARG 6 HD2 ARG 6 17.679 -1.476 -2.680 66 HD3 ARG 6 HD1 ARG 6 17.017 -3.081 -2.972 67 HE ARG 6 HE ARG 6 17.224 -2.554 -0.172 68 HH11 ARG 6 HH21 ARG 6 15.410 -1.841 -3.031 69 HH12 ARG 6 HH22 ARG 6 13.933 -1.526 -2.182 70 HH21 ARG 6 HH11 ARG 6 15.292 -2.143 0.948 71 HH22 ARG 6 HH12 ARG 6 13.866 -1.697 0.070 72 HA PRO 7 HA PRO 7 19.523 -9.320 -2.532 73 HB2 PRO 7 HB2 PRO 7 22.167 -8.129 -1.786 74 HB3 PRO 7 HB1 PRO 7 21.794 -9.381 -2.985 75 HG2 PRO 7 HG2 PRO 7 22.294 -6.815 -3.647 76 HG3 PRO 7 HG1 PRO 7 21.228 -7.871 -4.585 77 HD2 PRO 7 HD2 PRO 7 20.526 -5.539 -2.946 78 HD3 PRO 7 HD1 PRO 7 19.549 -6.397 -4.156 79 H ARG 8 HN ARG 8 20.492 -10.844 -0.940 80 HA ARG 8 HA ARG 8 19.922 -9.951 1.804 81 HB2 ARG 8 HB2 ARG 8 20.235 -12.737 0.657 82 HB3 ARG 8 HB1 ARG 8 19.817 -12.361 2.329 83 HG2 ARG 8 HG2 ARG 8 17.654 -12.093 1.775 84 HG3 ARG 8 HG1 ARG 8 18.083 -10.900 0.549 85 HD2 ARG 8 HD2 ARG 8 18.545 -12.687 -1.063 86 HD3 ARG 8 HD1 ARG 8 18.189 -13.904 0.160 87 HE ARG 8 HE ARG 8 16.271 -12.452 -1.397 88 HH11 ARG 8 HH21 ARG 8 16.910 -13.876 1.692 89 HH12 ARG 8 HH22 ARG 8 15.242 -14.161 2.060 90 HH21 ARG 8 HH11 ARG 8 14.081 -12.821 -0.921 91 HH22 ARG 8 HH12 ARG 8 13.640 -13.564 0.581 92 H LEU 9 HN LEU 9 22.182 -12.271 0.330 93 HA LEU 9 HA LEU 9 24.087 -12.814 1.987 94 HB2 LEU 9 HB2 LEU 9 25.851 -12.183 0.229 95 HB3 LEU 9 HB1 LEU 9 24.570 -13.293 -0.258 96 HG LEU 9 HG LEU 9 23.878 -10.456 -0.616 97 HD11 LEU 9 HD11 LEU 9 26.252 -10.291 -1.174 98 HD12 LEU 9 HD12 LEU 9 25.298 -10.223 -2.655 99 HD13 LEU 9 HD13 LEU 9 26.133 -11.712 -2.212 100 HD21 LEU 9 HD21 LEU 9 22.541 -12.366 -1.462 101 HD22 LEU 9 HD22 LEU 9 23.902 -12.863 -2.468 102 HD23 LEU 9 HD23 LEU 9 23.088 -11.330 -2.781 103 H SER 10 HN SER 10 25.322 -11.918 3.512 104 HA SER 10 HA SER 10 25.610 -8.984 3.539 105 HB2 SER 10 HB2 SER 10 25.386 -11.075 5.627 106 HB3 SER 10 HB1 SER 10 26.485 -9.743 5.975 107 HG SER 10 HG SER 10 24.820 -8.491 6.221 108 H HIS 11 HN HIS 11 27.334 -9.054 1.959 109 HA HIS 11 HA HIS 11 29.861 -10.224 2.916 110 HB2 HIS 11 HB2 HIS 11 28.672 -10.082 0.374 111 HB3 HIS 11 HB1 HIS 11 30.029 -8.956 0.325 112 HD2 HIS 11 HD2 HIS 11 32.505 -10.316 1.495 113 HE1 HIS 11 HE1 HIS 11 31.266 -14.034 -0.075 114 HE2 HIS 11 HE2 HIS 11 33.229 -12.755 0.904 115 H LYS 12 HN LYS 12 28.189 -7.266 2.548 116 HA LYS 12 HA LYS 12 29.593 -5.162 2.052 117 HB2 LYS 12 HB2 LYS 12 27.551 -5.228 3.535 118 HB3 LYS 12 HB1 LYS 12 28.645 -5.452 4.900 119 HG2 LYS 12 HG2 LYS 12 29.771 -3.326 3.502 120 HG3 LYS 12 HG1 LYS 12 28.037 -3.023 3.398 121 HD2 LYS 12 HD2 LYS 12 29.604 -3.543 5.942 122 HD3 LYS 12 HD1 LYS 12 28.948 -1.989 5.428 123 HE2 LYS 12 HE2 LYS 12 26.740 -3.633 5.279 124 HE3 LYS 12 HE1 LYS 12 27.586 -4.266 6.690 125 HZ1 LYS 12 HZ1 LYS 12 27.740 -1.536 6.921 126 HZ2 LYS 12 HZ2 LYS 12 26.729 -2.573 7.810 127 HZ3 LYS 12 HZ3 LYS 12 26.153 -1.826 6.396 128 H GLY 13 HN GLY 13 30.396 -7.024 4.989 129 HA2 GLY 13 HA2 GLY 13 33.208 -6.519 4.665 130 HA3 GLY 13 HA1 GLY 13 32.506 -5.589 5.984 131 HA PRO 14 HA PRO 14 30.335 -6.210 6.940 132 HB2 PRO 14 HB2 PRO 14 29.641 -6.488 9.542 133 HB3 PRO 14 HB1 PRO 14 29.068 -7.601 8.284 134 HG2 PRO 14 HG2 PRO 14 31.205 -7.972 10.310 135 HG3 PRO 14 HG1 PRO 14 30.048 -9.143 9.658 136 HD2 PRO 14 HD2 PRO 14 32.710 -8.913 8.850 137 HD3 PRO 14 HD1 PRO 14 31.424 -9.705 7.915 138 H MET 15 HN MET 15 33.180 -6.665 8.844 139 HA MET 15 HA MET 15 33.613 -4.889 10.656 140 HB2 MET 15 HB2 MET 15 35.260 -5.507 8.271 141 HB3 MET 15 HB1 MET 15 35.781 -4.165 9.291 142 HG2 MET 15 HG2 MET 15 36.031 -5.538 11.186 143 HG3 MET 15 HG1 MET 15 35.011 -6.810 10.512 144 HE1 MET 15 HE1 MET 15 38.168 -4.679 9.464 145 HE2 MET 15 HE2 MET 15 39.410 -5.900 9.732 146 HE3 MET 15 HE3 MET 15 38.387 -5.386 11.071 147 HA PRO 16 HA PRO 16 34.998 -3.212 11.435 148 HB2 PRO 16 HB2 PRO 16 34.061 -0.800 12.715 149 HB3 PRO 16 HB1 PRO 16 35.684 -1.164 12.109 150 HG2 PRO 16 HG2 PRO 16 33.991 0.712 11.038 151 HG3 PRO 16 HG1 PRO 16 35.338 -0.050 10.178 152 HD2 PRO 16 HD2 PRO 16 32.409 -0.644 10.000 153 HD3 PRO 16 HD1 PRO 16 33.655 -0.705 8.731 154 H PHE 17 HN PHE 17 34.351 -2.956 13.911 155 HA PHE 17 HA PHE 17 32.757 -4.686 14.928 156 HB2 PHE 17 HB2 PHE 17 33.710 -2.438 15.998 157 HB3 PHE 17 HB1 PHE 17 31.998 -2.014 15.978 158 HD1 PHE 17 HD1 PHE 17 30.333 -3.751 16.939 159 HD2 PHE 17 HD2 PHE 17 34.563 -3.843 17.681 160 HE1 PHE 17 HE1 PHE 17 29.953 -5.185 18.926 161 HE2 PHE 17 HE2 PHE 17 34.183 -5.277 19.668 162 HZ PHE 17 HZ PHE 17 31.878 -5.948 20.291 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 15.707 2.892 8.831 2 H2 LYS 1 HT2 LYS 1 15.036 3.454 7.375 3 H3 LYS 1 HT3 LYS 1 14.380 3.948 8.862 4 HA LYS 1 HA LYS 1 15.918 5.553 7.591 5 HB2 LYS 1 HB2 LYS 1 15.037 5.610 10.038 6 HB3 LYS 1 HB1 LYS 1 16.653 5.048 10.469 7 HG2 LYS 1 HG2 LYS 1 17.288 7.064 8.762 8 HG3 LYS 1 HG1 LYS 1 15.784 7.689 9.441 9 HD2 LYS 1 HD2 LYS 1 16.676 7.302 11.726 10 HD3 LYS 1 HD1 LYS 1 18.195 6.747 11.022 11 HE2 LYS 1 HE2 LYS 1 18.700 8.888 10.141 12 HE3 LYS 1 HE1 LYS 1 17.044 9.457 10.354 13 HZ1 LYS 1 HZ1 LYS 1 18.225 8.558 12.800 14 HZ2 LYS 1 HZ2 LYS 1 17.450 10.028 12.448 15 HZ3 LYS 1 HZ3 LYS 1 19.101 9.830 12.098 16 H PHE 2 HN PHE 2 16.997 2.480 8.291 17 HA PHE 2 HA PHE 2 19.514 2.210 8.944 18 HB2 PHE 2 HB2 PHE 2 18.006 0.633 7.518 19 HB3 PHE 2 HB1 PHE 2 18.902 1.305 6.155 20 HD1 PHE 2 HD2 PHE 2 21.322 0.952 5.934 21 HD2 PHE 2 HD1 PHE 2 19.106 -0.748 9.196 22 HE1 PHE 2 HE2 PHE 2 23.232 -0.544 6.452 23 HE2 PHE 2 HE1 PHE 2 21.015 -2.242 9.716 24 HZ PHE 2 HZ PHE 2 23.078 -2.140 8.343 25 H ARG 3 HN ARG 3 21.023 3.796 8.890 26 HA ARG 3 HA ARG 3 21.634 5.066 6.297 27 HB2 ARG 3 HB2 ARG 3 22.768 6.796 7.601 28 HB3 ARG 3 HB1 ARG 3 21.110 6.596 8.169 29 HG2 ARG 3 HG2 ARG 3 22.001 6.346 10.232 30 HG3 ARG 3 HG1 ARG 3 22.527 4.754 9.686 31 HD2 ARG 3 HD2 ARG 3 24.647 5.736 8.880 32 HD3 ARG 3 HD1 ARG 3 24.125 7.319 9.449 33 HE ARG 3 HE ARG 3 24.569 6.636 11.642 34 HH11 ARG 3 HH21 ARG 3 24.710 4.000 9.404 35 HH12 ARG 3 HH22 ARG 3 25.416 2.896 10.536 36 HH21 ARG 3 HH11 ARG 3 25.492 5.192 13.132 37 HH22 ARG 3 HH12 ARG 3 25.859 3.571 12.648 38 H ARG 4 HN ARG 4 23.738 5.095 5.504 39 HA ARG 4 HA ARG 4 25.451 2.947 6.538 40 HB2 ARG 4 HB2 ARG 4 24.731 3.222 4.057 41 HB3 ARG 4 HB1 ARG 4 25.959 4.488 4.009 42 HG2 ARG 4 HG2 ARG 4 27.338 2.738 3.494 43 HG3 ARG 4 HG1 ARG 4 27.364 2.531 5.245 44 HD2 ARG 4 HD2 ARG 4 26.868 0.392 4.147 45 HD3 ARG 4 HD1 ARG 4 25.477 0.940 5.079 46 HE ARG 4 HE ARG 4 25.055 1.932 2.545 47 HH11 ARG 4 HH21 ARG 4 25.662 -1.162 3.971 48 HH12 ARG 4 HH22 ARG 4 24.754 -2.041 2.786 49 HH21 ARG 4 HH11 ARG 4 23.861 0.787 0.989 50 HH22 ARG 4 HH12 ARG 4 23.734 -0.937 1.099 51 H GLN 5 HN GLN 5 26.601 3.759 8.204 52 HA GLN 5 HA GLN 5 27.536 5.996 9.093 53 HB2 GLN 5 HB2 GLN 5 29.982 4.756 8.973 54 HB3 GLN 5 HB1 GLN 5 28.739 4.443 10.184 55 HG2 GLN 5 HG2 GLN 5 27.886 2.574 8.964 56 HG3 GLN 5 HG1 GLN 5 28.818 2.997 7.529 57 HE21 GLN 5 HE21 GLN 5 30.981 2.236 7.398 58 HE22 GLN 5 HE22 GLN 5 31.725 1.323 8.621 59 H ARG 6 HN ARG 6 29.347 4.523 6.386 60 HA ARG 6 HA ARG 6 30.424 7.185 5.742 61 HB2 ARG 6 HB2 ARG 6 31.408 4.410 5.478 62 HB3 ARG 6 HB1 ARG 6 31.787 5.475 4.125 63 HG2 ARG 6 HG2 ARG 6 32.955 7.003 5.510 64 HG3 ARG 6 HG1 ARG 6 32.255 6.330 6.983 65 HD2 ARG 6 HD2 ARG 6 34.175 4.880 5.140 66 HD3 ARG 6 HD1 ARG 6 34.606 5.614 6.682 67 HE ARG 6 HE ARG 6 32.521 3.877 7.237 68 HH11 ARG 6 HH21 ARG 6 35.684 3.728 5.841 69 HH12 ARG 6 HH22 ARG 6 35.990 2.106 6.368 70 HH21 ARG 6 HH11 ARG 6 32.917 1.750 7.932 71 HH22 ARG 6 HH12 ARG 6 34.424 0.987 7.551 72 HA PRO 7 HA PRO 7 27.978 7.425 2.075 73 HB2 PRO 7 HB2 PRO 7 29.666 8.699 0.327 74 HB3 PRO 7 HB1 PRO 7 28.875 9.511 1.689 75 HG2 PRO 7 HG2 PRO 7 31.656 8.487 1.455 76 HG3 PRO 7 HG1 PRO 7 31.059 9.977 2.205 77 HD2 PRO 7 HD2 PRO 7 31.741 7.758 3.653 78 HD3 PRO 7 HD1 PRO 7 30.509 8.922 4.185 79 H ARG 8 HN ARG 8 28.827 7.371 -0.600 80 HA ARG 8 HA ARG 8 28.494 5.036 -1.675 81 HB2 ARG 8 HB2 ARG 8 30.909 6.718 -2.371 82 HB3 ARG 8 HB1 ARG 8 30.200 5.479 -3.405 83 HG2 ARG 8 HG2 ARG 8 28.393 7.607 -2.338 84 HG3 ARG 8 HG1 ARG 8 29.497 8.038 -3.644 85 HD2 ARG 8 HD2 ARG 8 27.906 5.516 -3.889 86 HD3 ARG 8 HD1 ARG 8 27.094 7.051 -4.173 87 HE ARG 8 HE ARG 8 29.100 5.817 -5.861 88 HH11 ARG 8 HH21 ARG 8 27.516 8.734 -4.883 89 HH12 ARG 8 HH22 ARG 8 27.843 9.570 -6.363 90 HH21 ARG 8 HH11 ARG 8 29.528 6.906 -7.807 91 HH22 ARG 8 HH12 ARG 8 28.982 8.536 -8.019 92 H LEU 9 HN LEU 9 31.939 5.680 -1.218 93 HA LEU 9 HA LEU 9 33.236 3.458 -1.438 94 HB2 LEU 9 HB2 LEU 9 33.397 4.956 1.183 95 HB3 LEU 9 HB1 LEU 9 34.657 3.947 0.471 96 HG LEU 9 HG LEU 9 34.122 5.633 -1.605 97 HD11 LEU 9 HD11 LEU 9 34.031 7.394 0.849 98 HD12 LEU 9 HD12 LEU 9 32.561 6.864 0.031 99 HD13 LEU 9 HD13 LEU 9 33.745 7.847 -0.832 100 HD21 LEU 9 HD21 LEU 9 36.180 6.839 -0.878 101 HD22 LEU 9 HD22 LEU 9 36.347 5.089 -0.734 102 HD23 LEU 9 HD23 LEU 9 36.048 6.068 0.702 103 H SER 10 HN SER 10 32.746 1.385 -1.145 104 HA SER 10 HA SER 10 31.239 0.588 1.262 105 HB2 SER 10 HB2 SER 10 30.233 -0.081 -0.865 106 HB3 SER 10 HB1 SER 10 31.728 -0.883 -1.339 107 HG SER 10 HG SER 10 29.726 -1.852 0.095 108 H HIS 11 HN HIS 11 32.263 -0.424 2.858 109 HA HIS 11 HA HIS 11 34.977 -1.456 2.364 110 HB2 HIS 11 HB2 HIS 11 33.816 0.059 4.465 111 HB3 HIS 11 HB1 HIS 11 34.252 -1.514 5.132 112 HD2 HIS 11 HD2 HIS 11 37.087 -2.185 3.937 113 HE1 HIS 11 HE1 HIS 11 38.222 1.815 4.668 114 HE2 HIS 11 HE2 HIS 11 39.086 -0.520 4.171 115 H LYS 12 HN LYS 12 34.781 -3.501 1.653 116 HA LYS 12 HA LYS 12 33.149 -5.496 1.710 117 HB2 LYS 12 HB2 LYS 12 36.019 -5.560 2.555 118 HB3 LYS 12 HB1 LYS 12 35.072 -7.049 2.552 119 HG2 LYS 12 HG2 LYS 12 34.916 -5.286 0.143 120 HG3 LYS 12 HG1 LYS 12 36.378 -6.246 0.373 121 HD2 LYS 12 HD2 LYS 12 35.246 -8.268 0.185 122 HD3 LYS 12 HD1 LYS 12 33.709 -7.573 0.699 123 HE2 LYS 12 HE2 LYS 12 33.267 -6.653 -1.403 124 HE3 LYS 12 HE1 LYS 12 34.969 -6.648 -1.867 125 HZ1 LYS 12 HZ1 LYS 12 34.914 -8.816 -2.461 126 HZ2 LYS 12 HZ2 LYS 12 33.276 -8.461 -2.740 127 HZ3 LYS 12 HZ3 LYS 12 33.749 -9.237 -1.304 128 H GLY 13 HN GLY 13 31.495 -5.316 3.268 129 HA2 GLY 13 HA2 GLY 13 31.610 -5.165 5.986 130 HA3 GLY 13 HA1 GLY 13 30.408 -6.136 5.142 131 HA PRO 14 HA PRO 14 30.083 -6.415 7.443 132 HB2 PRO 14 HB2 PRO 14 30.442 -7.194 10.010 133 HB3 PRO 14 HB1 PRO 14 29.661 -8.236 8.804 134 HG2 PRO 14 HG2 PRO 14 32.418 -8.346 9.899 135 HG3 PRO 14 HG1 PRO 14 31.332 -9.663 9.433 136 HD2 PRO 14 HD2 PRO 14 33.431 -8.697 7.868 137 HD3 PRO 14 HD1 PRO 14 32.056 -9.643 7.258 138 H MET 15 HN MET 15 33.214 -6.724 9.107 139 HA MET 15 HA MET 15 33.562 -4.811 10.796 140 HB2 MET 15 HB2 MET 15 35.742 -4.170 9.276 141 HB3 MET 15 HB1 MET 15 35.625 -5.567 10.346 142 HG2 MET 15 HG2 MET 15 35.016 -7.016 8.558 143 HG3 MET 15 HG1 MET 15 34.684 -5.664 7.476 144 HE1 MET 15 HE1 MET 15 36.412 -5.252 5.533 145 HE2 MET 15 HE2 MET 15 37.848 -4.430 6.139 146 HE3 MET 15 HE3 MET 15 36.260 -3.994 6.765 147 HA PRO 16 HA PRO 16 34.951 -3.094 11.463 148 HB2 PRO 16 HB2 PRO 16 34.441 -0.759 12.741 149 HB3 PRO 16 HB1 PRO 16 35.646 -0.892 11.445 150 HG2 PRO 16 HG2 PRO 16 32.886 0.203 11.360 151 HG3 PRO 16 HG1 PRO 16 34.351 0.760 10.534 152 HD2 PRO 16 HD2 PRO 16 32.362 -0.762 9.337 153 HD3 PRO 16 HD1 PRO 16 34.037 -0.658 8.758 154 H PHE 17 HN PHE 17 34.296 -4.016 13.333 155 HA PHE 17 HA PHE 17 32.146 -5.208 14.059 156 HB2 PHE 17 HB2 PHE 17 33.579 -3.295 15.901 157 HB3 PHE 17 HB1 PHE 17 32.408 -4.491 16.456 158 HD1 PHE 17 HD2 PHE 17 32.826 -6.941 15.987 159 HD2 PHE 17 HD1 PHE 17 35.807 -3.919 15.334 160 HE1 PHE 17 HE2 PHE 17 34.586 -8.688 15.942 161 HE2 PHE 17 HE1 PHE 17 37.568 -5.665 15.289 162 HZ PHE 17 HZ PHE 17 36.957 -8.050 15.593 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 9.235 -10.053 23.451 2 H2 LYS 1 HT2 LYS 1 8.152 -9.695 24.711 3 H3 LYS 1 HT3 LYS 1 8.768 -11.269 24.538 4 HA LYS 1 HA LYS 1 9.753 -9.515 26.260 5 HB2 LYS 1 HB2 LYS 1 11.773 -10.914 26.270 6 HB3 LYS 1 HB1 LYS 1 10.335 -11.914 26.054 7 HG2 LYS 1 HG2 LYS 1 10.728 -11.829 23.572 8 HG3 LYS 1 HG1 LYS 1 12.250 -10.996 23.889 9 HD2 LYS 1 HD2 LYS 1 12.146 -13.300 25.578 10 HD3 LYS 1 HD1 LYS 1 11.740 -13.807 23.938 11 HE2 LYS 1 HE2 LYS 1 13.765 -12.650 23.095 12 HE3 LYS 1 HE1 LYS 1 14.180 -12.201 24.748 13 HZ1 LYS 1 HZ1 LYS 1 13.980 -14.714 25.185 14 HZ2 LYS 1 HZ2 LYS 1 15.379 -14.127 24.419 15 HZ3 LYS 1 HZ3 LYS 1 14.155 -14.872 23.506 16 H PHE 2 HN PHE 2 11.161 -7.856 26.378 17 HA PHE 2 HA PHE 2 11.601 -5.925 24.671 18 HB2 PHE 2 HB2 PHE 2 12.821 -6.586 26.988 19 HB3 PHE 2 HB1 PHE 2 14.174 -6.744 25.867 20 HD1 PHE 2 HD2 PHE 2 14.373 -4.789 24.080 21 HD2 PHE 2 HD1 PHE 2 12.340 -4.466 27.849 22 HE1 PHE 2 HE2 PHE 2 14.595 -2.321 23.988 23 HE2 PHE 2 HE1 PHE 2 12.563 -1.999 27.758 24 HZ PHE 2 HZ PHE 2 13.690 -0.926 25.828 25 H ARG 3 HN ARG 3 12.038 -5.863 22.563 26 HA ARG 3 HA ARG 3 14.001 -7.761 21.443 27 HB2 ARG 3 HB2 ARG 3 11.683 -7.741 20.484 28 HB3 ARG 3 HB1 ARG 3 11.967 -6.079 19.965 29 HG2 ARG 3 HG2 ARG 3 14.221 -7.565 19.118 30 HG3 ARG 3 HG1 ARG 3 12.808 -8.533 18.699 31 HD2 ARG 3 HD2 ARG 3 13.248 -7.050 16.848 32 HD3 ARG 3 HD1 ARG 3 11.799 -6.470 17.663 33 HE ARG 3 HE ARG 3 13.832 -5.077 18.857 34 HH11 ARG 3 HH21 ARG 3 12.790 -5.638 15.605 35 HH12 ARG 3 HH22 ARG 3 13.344 -4.106 15.017 36 HH21 ARG 3 HH11 ARG 3 14.560 -3.066 18.093 37 HH22 ARG 3 HH12 ARG 3 14.347 -2.650 16.425 38 H ARG 4 HN ARG 4 15.967 -6.814 21.602 39 HA ARG 4 HA ARG 4 16.262 -3.983 20.877 40 HB2 ARG 4 HB2 ARG 4 17.646 -5.813 22.647 41 HB3 ARG 4 HB1 ARG 4 18.773 -5.034 21.535 42 HG2 ARG 4 HG2 ARG 4 17.866 -2.825 22.154 43 HG3 ARG 4 HG1 ARG 4 16.736 -3.599 23.265 44 HD2 ARG 4 HD2 ARG 4 19.543 -4.403 23.652 45 HD3 ARG 4 HD1 ARG 4 19.235 -2.697 23.961 46 HE ARG 4 HE ARG 4 18.404 -4.884 25.599 47 HH11 ARG 4 HH21 ARG 4 17.476 -1.778 24.389 48 HH12 ARG 4 HH22 ARG 4 16.460 -1.401 25.741 49 HH21 ARG 4 HH11 ARG 4 17.073 -4.398 27.375 50 HH22 ARG 4 HH12 ARG 4 16.232 -2.885 27.431 51 H GLN 5 HN GLN 5 17.752 -3.300 19.303 52 HA GLN 5 HA GLN 5 17.764 -4.006 16.819 53 HB2 GLN 5 HB2 GLN 5 20.161 -3.438 16.547 54 HB3 GLN 5 HB1 GLN 5 19.310 -2.312 17.605 55 HG2 GLN 5 HG2 GLN 5 20.882 -2.727 19.163 56 HG3 GLN 5 HG1 GLN 5 20.209 -4.349 19.308 57 HE21 GLN 5 HE21 GLN 5 21.044 -5.826 17.298 58 HE22 GLN 5 HE22 GLN 5 22.718 -5.739 17.036 59 H ARG 6 HN ARG 6 18.083 -5.692 15.494 60 HA ARG 6 HA ARG 6 19.352 -8.097 16.614 61 HB2 ARG 6 HB2 ARG 6 17.777 -8.048 14.055 62 HB3 ARG 6 HB1 ARG 6 18.020 -9.380 15.181 63 HG2 ARG 6 HG2 ARG 6 15.927 -8.817 15.892 64 HG3 ARG 6 HG1 ARG 6 16.794 -7.595 16.820 65 HD2 ARG 6 HD2 ARG 6 15.175 -6.312 15.727 66 HD3 ARG 6 HD1 ARG 6 16.556 -6.150 14.646 67 HE ARG 6 HE ARG 6 14.871 -8.385 13.966 68 HH11 ARG 6 HH21 ARG 6 15.329 -4.964 13.719 69 HH12 ARG 6 HH22 ARG 6 14.425 -4.810 12.251 70 HH21 ARG 6 HH11 ARG 6 13.682 -8.190 12.041 71 HH22 ARG 6 HH12 ARG 6 13.492 -6.637 11.300 72 HA PRO 7 HA PRO 7 23.043 -7.883 14.161 73 HB2 PRO 7 HB2 PRO 7 22.168 -10.487 12.972 74 HB3 PRO 7 HB1 PRO 7 23.741 -10.031 13.653 75 HG2 PRO 7 HG2 PRO 7 21.943 -11.536 14.984 76 HG3 PRO 7 HG1 PRO 7 23.091 -10.456 15.788 77 HD2 PRO 7 HD2 PRO 7 20.175 -10.195 15.549 78 HD3 PRO 7 HD1 PRO 7 21.295 -9.345 16.633 79 H ARG 8 HN ARG 8 23.765 -7.789 11.880 80 HA ARG 8 HA ARG 8 21.567 -6.916 10.131 81 HB2 ARG 8 HB2 ARG 8 24.459 -6.239 10.379 82 HB3 ARG 8 HB1 ARG 8 23.737 -6.149 8.772 83 HG2 ARG 8 HG2 ARG 8 23.568 -3.984 9.957 84 HG3 ARG 8 HG1 ARG 8 21.974 -4.664 9.632 85 HD2 ARG 8 HD2 ARG 8 21.587 -5.182 11.854 86 HD3 ARG 8 HD1 ARG 8 23.302 -5.347 12.222 87 HE ARG 8 HE ARG 8 22.922 -2.672 11.605 88 HH11 ARG 8 HH21 ARG 8 21.699 -4.984 13.871 89 HH12 ARG 8 HH22 ARG 8 21.407 -3.815 15.116 90 HH21 ARG 8 HH11 ARG 8 22.544 -1.134 13.232 91 HH22 ARG 8 HH12 ARG 8 21.886 -1.635 14.754 92 H LEU 9 HN LEU 9 21.049 -9.240 9.835 93 HA LEU 9 HA LEU 9 22.172 -11.378 8.917 94 HB2 LEU 9 HB2 LEU 9 20.149 -10.125 7.070 95 HB3 LEU 9 HB1 LEU 9 20.378 -11.834 7.446 96 HG LEU 9 HG LEU 9 19.371 -9.682 9.328 97 HD11 LEU 9 HD11 LEU 9 17.306 -10.911 9.294 98 HD12 LEU 9 HD12 LEU 9 18.045 -12.241 8.401 99 HD13 LEU 9 HD13 LEU 9 17.790 -10.685 7.613 100 HD21 LEU 9 HD21 LEU 9 19.060 -11.780 10.831 101 HD22 LEU 9 HD22 LEU 9 20.677 -11.085 10.708 102 HD23 LEU 9 HD23 LEU 9 20.264 -12.527 9.782 103 H SER 10 HN SER 10 21.769 -8.671 6.620 104 HA SER 10 HA SER 10 23.874 -9.863 4.937 105 HB2 SER 10 HB2 SER 10 21.562 -9.221 4.005 106 HB3 SER 10 HB1 SER 10 22.101 -7.552 4.171 107 HG SER 10 HG SER 10 22.692 -9.334 2.267 108 H HIS 11 HN HIS 11 25.503 -9.126 6.476 109 HA HIS 11 HA HIS 11 25.967 -6.220 6.470 110 HB2 HIS 11 HB2 HIS 11 27.756 -6.857 8.175 111 HB3 HIS 11 HB1 HIS 11 26.083 -7.103 8.673 112 HD2 HIS 11 HD2 HIS 11 27.443 -9.822 6.266 113 HE1 HIS 11 HE1 HIS 11 27.532 -11.459 10.156 114 HE2 HIS 11 HE2 HIS 11 27.791 -11.985 7.685 115 H LYS 12 HN LYS 12 26.433 -6.751 4.078 116 HA LYS 12 HA LYS 12 28.257 -7.981 2.736 117 HB2 LYS 12 HB2 LYS 12 27.115 -5.717 2.183 118 HB3 LYS 12 HB1 LYS 12 28.643 -5.011 2.709 119 HG2 LYS 12 HG2 LYS 12 29.735 -6.768 1.126 120 HG3 LYS 12 HG1 LYS 12 28.128 -6.881 0.406 121 HD2 LYS 12 HD2 LYS 12 29.756 -4.340 0.719 122 HD3 LYS 12 HD1 LYS 12 29.483 -5.214 -0.790 123 HE2 LYS 12 HE2 LYS 12 27.438 -3.769 0.908 124 HE3 LYS 12 HE1 LYS 12 27.885 -3.433 -0.764 125 HZ1 LYS 12 HZ1 LYS 12 26.073 -4.677 -1.175 126 HZ2 LYS 12 HZ2 LYS 12 26.141 -5.492 0.315 127 HZ3 LYS 12 HZ3 LYS 12 27.149 -5.972 -0.966 128 H GLY 13 HN GLY 13 29.395 -5.238 4.736 129 HA2 GLY 13 HA2 GLY 13 32.067 -5.339 4.405 130 HA3 GLY 13 HA1 GLY 13 31.355 -5.027 5.977 131 HA PRO 14 HA PRO 14 30.005 -6.294 7.396 132 HB2 PRO 14 HB2 PRO 14 30.430 -7.215 9.903 133 HB3 PRO 14 HB1 PRO 14 29.611 -8.191 8.667 134 HG2 PRO 14 HG2 PRO 14 32.414 -8.343 9.645 135 HG3 PRO 14 HG1 PRO 14 31.299 -9.645 9.202 136 HD2 PRO 14 HD2 PRO 14 33.309 -8.691 7.550 137 HD3 PRO 14 HD1 PRO 14 31.855 -9.537 6.977 138 H MET 15 HN MET 15 33.199 -6.721 8.905 139 HA MET 15 HA MET 15 33.633 -4.919 10.692 140 HB2 MET 15 HB2 MET 15 35.256 -5.646 8.348 141 HB3 MET 15 HB1 MET 15 35.759 -4.182 9.194 142 HG2 MET 15 HG2 MET 15 36.044 -5.336 11.249 143 HG3 MET 15 HG1 MET 15 35.143 -6.739 10.677 144 HE1 MET 15 HE1 MET 15 39.003 -7.538 11.334 145 HE2 MET 15 HE2 MET 15 37.507 -7.096 12.153 146 HE3 MET 15 HE3 MET 15 38.627 -5.836 11.641 147 HA PRO 16 HA PRO 16 35.011 -3.225 11.434 148 HB2 PRO 16 HB2 PRO 16 34.488 -0.989 12.877 149 HB3 PRO 16 HB1 PRO 16 35.669 -1.016 11.552 150 HG2 PRO 16 HG2 PRO 16 32.890 0.032 11.591 151 HG3 PRO 16 HG1 PRO 16 34.329 0.670 10.779 152 HD2 PRO 16 HD2 PRO 16 32.345 -0.799 9.515 153 HD3 PRO 16 HD1 PRO 16 34.011 -0.638 8.920 154 H PHE 17 HN PHE 17 34.282 -2.629 13.949 155 HA PHE 17 HA PHE 17 32.833 -4.379 15.135 156 HB2 PHE 17 HB2 PHE 17 32.746 -1.434 15.526 157 HB3 PHE 17 HB1 PHE 17 31.580 -2.411 16.419 158 HD1 PHE 17 HD2 PHE 17 35.158 -1.698 15.890 159 HD2 PHE 17 HD1 PHE 17 32.301 -4.022 18.101 160 HE1 PHE 17 HE2 PHE 17 36.932 -2.352 17.496 161 HE2 PHE 17 HE1 PHE 17 34.074 -4.675 19.706 162 HZ PHE 17 HZ PHE 17 36.390 -3.840 19.404 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 29.792 20.668 20.359 2 H2 LYS 1 HT2 LYS 1 29.139 20.892 18.807 3 H3 LYS 1 HT3 LYS 1 29.624 22.233 19.729 4 HA LYS 1 HA LYS 1 31.155 21.386 17.853 5 HB2 LYS 1 HB2 LYS 1 33.143 21.986 19.290 6 HB3 LYS 1 HB1 LYS 1 31.827 23.159 19.348 7 HG2 LYS 1 HG2 LYS 1 31.554 22.840 21.560 8 HG3 LYS 1 HG1 LYS 1 31.427 21.094 21.338 9 HD2 LYS 1 HD2 LYS 1 33.348 21.656 22.781 10 HD3 LYS 1 HD1 LYS 1 33.888 20.919 21.272 11 HE2 LYS 1 HE2 LYS 1 34.980 22.793 20.628 12 HE3 LYS 1 HE1 LYS 1 33.627 23.830 21.079 13 HZ1 LYS 1 HZ1 LYS 1 34.569 24.309 23.019 14 HZ2 LYS 1 HZ2 LYS 1 35.996 23.626 22.402 15 HZ3 LYS 1 HZ3 LYS 1 34.942 22.687 23.347 16 H PHE 2 HN PHE 2 29.896 19.050 19.462 17 HA PHE 2 HA PHE 2 32.279 17.382 19.855 18 HB2 PHE 2 HB2 PHE 2 30.470 17.404 21.580 19 HB3 PHE 2 HB1 PHE 2 29.376 16.710 20.382 20 HD1 PHE 2 HD1 PHE 2 29.785 14.440 19.464 21 HD2 PHE 2 HD2 PHE 2 32.205 16.081 22.612 22 HE1 PHE 2 HE1 PHE 2 30.661 12.176 19.972 23 HE2 PHE 2 HE2 PHE 2 33.079 13.816 23.120 24 HZ PHE 2 HZ PHE 2 32.308 11.863 21.799 25 H ARG 3 HN ARG 3 29.912 18.080 17.537 26 HA ARG 3 HA ARG 3 28.979 16.206 16.073 27 HB2 ARG 3 HB2 ARG 3 29.466 18.434 15.144 28 HB3 ARG 3 HB1 ARG 3 31.144 17.955 14.889 29 HG2 ARG 3 HG2 ARG 3 29.203 16.051 13.765 30 HG3 ARG 3 HG1 ARG 3 29.117 17.657 13.040 31 HD2 ARG 3 HD2 ARG 3 31.619 15.970 13.319 32 HD3 ARG 3 HD1 ARG 3 30.726 16.251 11.829 33 HE ARG 3 HE ARG 3 31.301 18.763 12.557 34 HH11 ARG 3 HH21 ARG 3 33.214 15.878 12.521 35 HH12 ARG 3 HH22 ARG 3 34.703 16.706 12.217 36 HH21 ARG 3 HH11 ARG 3 33.251 19.854 12.151 37 HH22 ARG 3 HH12 ARG 3 34.724 18.956 12.006 38 H ARG 4 HN ARG 4 29.401 14.114 15.879 39 HA ARG 4 HA ARG 4 31.404 12.516 16.387 40 HB2 ARG 4 HB2 ARG 4 29.232 12.291 14.714 41 HB3 ARG 4 HB1 ARG 4 30.587 11.945 13.639 42 HG2 ARG 4 HG2 ARG 4 31.443 10.291 15.283 43 HG3 ARG 4 HG1 ARG 4 30.038 10.603 16.303 44 HD2 ARG 4 HD2 ARG 4 29.795 9.718 13.422 45 HD3 ARG 4 HD1 ARG 4 29.863 8.577 14.763 46 HE ARG 4 HE ARG 4 27.870 10.463 15.348 47 HH11 ARG 4 HH21 ARG 4 28.601 7.985 13.046 48 HH12 ARG 4 HH22 ARG 4 26.943 7.585 12.742 49 HH21 ARG 4 HH11 ARG 4 25.693 9.944 14.954 50 HH22 ARG 4 HH12 ARG 4 25.297 8.695 13.823 51 H GLN 5 HN GLN 5 33.522 12.646 16.178 52 HA GLN 5 HA GLN 5 35.264 14.156 15.024 53 HB2 GLN 5 HB2 GLN 5 36.462 11.875 14.178 54 HB3 GLN 5 HB1 GLN 5 36.434 12.410 15.856 55 HG2 GLN 5 HG2 GLN 5 34.186 10.742 14.743 56 HG3 GLN 5 HG1 GLN 5 35.668 9.981 15.319 57 HE21 GLN 5 HE21 GLN 5 35.152 12.842 17.058 58 HE22 GLN 5 HE22 GLN 5 34.394 12.169 18.419 59 H ARG 6 HN ARG 6 34.479 11.345 12.977 60 HA ARG 6 HA ARG 6 34.859 13.067 10.622 61 HB2 ARG 6 HB2 ARG 6 34.649 10.070 10.520 62 HB3 ARG 6 HB1 ARG 6 35.494 11.157 9.421 63 HG2 ARG 6 HG2 ARG 6 36.295 10.527 12.275 64 HG3 ARG 6 HG1 ARG 6 37.120 9.985 10.816 65 HD2 ARG 6 HD2 ARG 6 37.136 12.615 10.317 66 HD3 ARG 6 HD1 ARG 6 37.079 12.688 12.076 67 HE ARG 6 HE ARG 6 39.076 10.847 11.194 68 HH11 ARG 6 HH21 ARG 6 38.318 14.205 11.539 69 HH12 ARG 6 HH22 ARG 6 39.970 14.705 11.690 70 HH21 ARG 6 HH11 ARG 6 41.244 11.495 11.391 71 HH22 ARG 6 HH12 ARG 6 41.626 13.170 11.607 72 HA PRO 7 HA PRO 7 30.500 12.789 9.776 73 HB2 PRO 7 HB2 PRO 7 30.457 13.146 7.072 74 HB3 PRO 7 HB1 PRO 7 30.790 14.461 8.215 75 HG2 PRO 7 HG2 PRO 7 32.683 12.856 6.573 76 HG3 PRO 7 HG1 PRO 7 32.701 14.588 6.950 77 HD2 PRO 7 HD2 PRO 7 34.294 12.764 8.233 78 HD3 PRO 7 HD1 PRO 7 33.737 14.275 8.986 79 H ARG 8 HN ARG 8 28.888 11.434 8.864 80 HA ARG 8 HA ARG 8 28.877 8.841 8.966 81 HB2 ARG 8 HB2 ARG 8 27.604 8.964 6.564 82 HB3 ARG 8 HB1 ARG 8 26.876 9.426 8.103 83 HG2 ARG 8 HG2 ARG 8 27.363 11.736 7.753 84 HG3 ARG 8 HG1 ARG 8 28.442 11.376 6.404 85 HD2 ARG 8 HD2 ARG 8 26.153 12.220 5.729 86 HD3 ARG 8 HD1 ARG 8 26.613 10.676 5.017 87 HE ARG 8 HE ARG 8 25.238 10.108 7.383 88 HH11 ARG 8 HH21 ARG 8 24.699 11.639 4.327 89 HH12 ARG 8 HH22 ARG 8 23.013 11.243 4.271 90 HH21 ARG 8 HH11 ARG 8 23.029 9.586 7.317 91 HH22 ARG 8 HH12 ARG 8 22.068 10.081 5.964 92 H LEU 9 HN LEU 9 30.961 7.928 8.670 93 HA LEU 9 HA LEU 9 31.924 7.737 5.893 94 HB2 LEU 9 HB2 LEU 9 33.276 8.176 8.271 95 HB3 LEU 9 HB1 LEU 9 33.565 6.467 7.951 96 HG LEU 9 HG LEU 9 34.168 7.153 5.564 97 HD11 LEU 9 HD11 LEU 9 34.956 9.831 6.424 98 HD12 LEU 9 HD12 LEU 9 33.205 9.623 6.432 99 HD13 LEU 9 HD13 LEU 9 34.121 9.329 4.954 100 HD21 LEU 9 HD21 LEU 9 36.450 7.852 6.230 101 HD22 LEU 9 HD22 LEU 9 35.861 6.536 7.245 102 HD23 LEU 9 HD23 LEU 9 35.865 8.190 7.858 103 H SER 10 HN SER 10 29.593 6.290 7.032 104 HA SER 10 HA SER 10 29.456 3.835 7.776 105 HB2 SER 10 HB2 SER 10 28.093 5.227 5.766 106 HB3 SER 10 HB1 SER 10 28.502 3.667 5.057 107 HG SER 10 HG SER 10 27.707 2.829 7.188 108 H HIS 11 HN HIS 11 30.616 2.026 7.716 109 HA HIS 11 HA HIS 11 32.464 1.593 5.464 110 HB2 HIS 11 HB2 HIS 11 32.673 1.239 8.288 111 HB3 HIS 11 HB1 HIS 11 32.823 -0.343 7.523 112 HD2 HIS 11 HD2 HIS 11 35.279 -0.779 6.296 113 HE1 HIS 11 HE1 HIS 11 36.698 3.194 6.446 114 HE2 HIS 11 HE2 HIS 11 37.307 0.803 5.847 115 H LYS 12 HN LYS 12 31.922 0.212 3.945 116 HA LYS 12 HA LYS 12 29.825 -1.121 3.256 117 HB2 LYS 12 HB2 LYS 12 31.489 -3.229 2.864 118 HB3 LYS 12 HB1 LYS 12 31.463 -1.786 1.850 119 HG2 LYS 12 HG2 LYS 12 33.317 -0.825 2.974 120 HG3 LYS 12 HG1 LYS 12 33.175 -1.941 4.333 121 HD2 LYS 12 HD2 LYS 12 34.170 -3.685 3.187 122 HD3 LYS 12 HD1 LYS 12 33.627 -3.099 1.614 123 HE2 LYS 12 HE2 LYS 12 36.121 -2.859 2.056 124 HE3 LYS 12 HE1 LYS 12 35.293 -1.375 1.583 125 HZ1 LYS 12 HZ1 LYS 12 35.350 -0.555 3.724 126 HZ2 LYS 12 HZ2 LYS 12 36.854 -1.335 3.605 127 HZ3 LYS 12 HZ3 LYS 12 35.570 -2.082 4.429 128 H GLY 13 HN GLY 13 32.003 -3.339 4.936 129 HA2 GLY 13 HA2 GLY 13 31.053 -4.136 7.207 130 HA3 GLY 13 HA1 GLY 13 29.658 -4.571 6.225 131 HA PRO 14 HA PRO 14 29.782 -6.078 8.009 132 HB2 PRO 14 HB2 PRO 14 30.605 -8.102 9.608 133 HB3 PRO 14 HB1 PRO 14 29.544 -8.368 8.210 134 HG2 PRO 14 HG2 PRO 14 32.454 -8.878 8.504 135 HG3 PRO 14 HG1 PRO 14 31.228 -9.794 7.614 136 HD2 PRO 14 HD2 PRO 14 33.027 -7.995 6.462 137 HD3 PRO 14 HD1 PRO 14 31.512 -8.544 5.714 138 H MET 15 HN MET 15 32.992 -5.509 7.649 139 HA MET 15 HA MET 15 33.486 -4.864 10.472 140 HB2 MET 15 HB2 MET 15 35.620 -5.454 10.062 141 HB3 MET 15 HB1 MET 15 35.099 -5.979 8.469 142 HG2 MET 15 HG2 MET 15 35.513 -3.666 7.605 143 HG3 MET 15 HG1 MET 15 36.143 -3.220 9.196 144 HE1 MET 15 HE1 MET 15 39.436 -3.318 7.349 145 HE2 MET 15 HE2 MET 15 38.237 -2.410 8.267 146 HE3 MET 15 HE3 MET 15 37.913 -2.836 6.589 147 HA PRO 16 HA PRO 16 35.230 -3.553 11.330 148 HB2 PRO 16 HB2 PRO 16 35.219 -1.466 13.051 149 HB3 PRO 16 HB1 PRO 16 36.280 -1.514 11.630 150 HG2 PRO 16 HG2 PRO 16 33.751 -0.021 12.053 151 HG3 PRO 16 HG1 PRO 16 35.210 0.452 11.170 152 HD2 PRO 16 HD2 PRO 16 32.876 -0.514 9.987 153 HD3 PRO 16 HD1 PRO 16 34.477 -0.499 9.219 154 H PHE 17 HN PHE 17 32.142 -1.933 11.548 155 HA PHE 17 HA PHE 17 30.949 -2.039 13.814 156 HB2 PHE 17 HB2 PHE 17 30.104 -3.001 11.223 157 HB3 PHE 17 HB1 PHE 17 29.284 -3.870 12.520 158 HD1 PHE 17 HD1 PHE 17 30.151 -0.433 11.336 159 HD2 PHE 17 HD2 PHE 17 27.538 -2.852 13.739 160 HE1 PHE 17 HE1 PHE 17 28.699 1.536 11.740 161 HE2 PHE 17 HE2 PHE 17 26.086 -0.883 14.143 162 HZ PHE 17 HZ PHE 17 26.666 1.311 13.144 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 43.609 5.991 -0.627 2 H2 LYS 1 HT2 LYS 1 42.485 4.943 0.100 3 H3 LYS 1 HT3 LYS 1 43.250 6.146 1.024 4 HA LYS 1 HA LYS 1 41.090 6.944 0.606 5 HB2 LYS 1 HB2 LYS 1 42.819 8.639 0.342 6 HB3 LYS 1 HB1 LYS 1 43.090 8.148 -1.330 7 HG2 LYS 1 HG2 LYS 1 41.287 9.300 -2.082 8 HG3 LYS 1 HG1 LYS 1 40.281 8.775 -0.730 9 HD2 LYS 1 HD2 LYS 1 41.180 10.472 0.709 10 HD3 LYS 1 HD1 LYS 1 42.444 10.874 -0.453 11 HE2 LYS 1 HE2 LYS 1 39.503 11.144 -1.104 12 HE3 LYS 1 HE1 LYS 1 40.439 12.459 -0.394 13 HZ1 LYS 1 HZ1 LYS 1 40.932 11.100 -2.983 14 HZ2 LYS 1 HZ2 LYS 1 42.022 12.192 -2.271 15 HZ3 LYS 1 HZ3 LYS 1 40.476 12.715 -2.741 16 H PHE 2 HN PHE 2 42.635 5.439 -2.128 17 HA PHE 2 HA PHE 2 41.288 5.710 -4.351 18 HB2 PHE 2 HB2 PHE 2 42.795 3.734 -3.586 19 HB3 PHE 2 HB1 PHE 2 41.265 2.919 -3.254 20 HD1 PHE 2 HD2 PHE 2 39.499 2.889 -5.147 21 HD2 PHE 2 HD1 PHE 2 43.646 3.812 -5.778 22 HE1 PHE 2 HE2 PHE 2 39.245 2.380 -7.560 23 HE2 PHE 2 HE1 PHE 2 43.391 3.303 -8.191 24 HZ PHE 2 HZ PHE 2 41.191 2.586 -9.083 25 H ARG 3 HN ARG 3 39.280 5.648 -5.196 26 HA ARG 3 HA ARG 3 37.069 4.903 -3.388 27 HB2 ARG 3 HB2 ARG 3 36.698 7.118 -4.017 28 HB3 ARG 3 HB1 ARG 3 37.323 6.864 -5.647 29 HG2 ARG 3 HG2 ARG 3 35.366 5.772 -6.365 30 HG3 ARG 3 HG1 ARG 3 34.849 5.419 -4.716 31 HD2 ARG 3 HD2 ARG 3 35.175 8.289 -5.373 32 HD3 ARG 3 HD1 ARG 3 33.847 7.466 -6.187 33 HE ARG 3 HE ARG 3 33.919 8.212 -3.444 34 HH11 ARG 3 HH21 ARG 3 32.965 5.676 -5.597 35 HH12 ARG 3 HH22 ARG 3 31.686 5.105 -4.579 36 HH21 ARG 3 HH11 ARG 3 32.244 7.469 -2.104 37 HH22 ARG 3 HH12 ARG 3 31.278 6.120 -2.601 38 H ARG 4 HN ARG 4 35.523 3.451 -4.005 39 HA ARG 4 HA ARG 4 36.178 1.796 -6.340 40 HB2 ARG 4 HB2 ARG 4 34.133 1.249 -4.180 41 HB3 ARG 4 HB1 ARG 4 34.812 0.099 -5.332 42 HG2 ARG 4 HG2 ARG 4 36.378 1.564 -3.186 43 HG3 ARG 4 HG1 ARG 4 35.880 -0.126 -3.114 44 HD2 ARG 4 HD2 ARG 4 37.118 -0.311 -5.415 45 HD3 ARG 4 HD1 ARG 4 37.922 1.168 -4.899 46 HE ARG 4 HE ARG 4 39.147 -0.110 -3.410 47 HH11 ARG 4 HH21 ARG 4 36.263 -1.771 -4.355 48 HH12 ARG 4 HH22 ARG 4 36.658 -3.227 -3.507 49 HH21 ARG 4 HH11 ARG 4 39.671 -2.017 -2.292 50 HH22 ARG 4 HH12 ARG 4 38.588 -3.368 -2.339 51 H GLN 5 HN GLN 5 34.650 1.261 -7.902 52 HA GLN 5 HA GLN 5 33.260 2.902 -9.331 53 HB2 GLN 5 HB2 GLN 5 31.285 1.022 -9.215 54 HB3 GLN 5 HB1 GLN 5 32.770 0.863 -10.155 55 HG2 GLN 5 HG2 GLN 5 33.838 -0.403 -8.438 56 HG3 GLN 5 HG1 GLN 5 32.591 0.006 -7.261 57 HE21 GLN 5 HE21 GLN 5 31.697 -2.057 -6.837 58 HE22 GLN 5 HE22 GLN 5 31.024 -3.054 -8.035 59 H ARG 6 HN ARG 6 31.052 1.230 -7.138 60 HA ARG 6 HA ARG 6 29.603 3.765 -6.767 61 HB2 ARG 6 HB2 ARG 6 28.825 0.921 -6.970 62 HB3 ARG 6 HB1 ARG 6 27.941 1.858 -5.766 63 HG2 ARG 6 HG2 ARG 6 27.131 3.385 -7.374 64 HG3 ARG 6 HG1 ARG 6 28.348 2.916 -8.560 65 HD2 ARG 6 HD2 ARG 6 26.121 1.984 -9.118 66 HD3 ARG 6 HD1 ARG 6 27.303 0.716 -8.805 67 HE ARG 6 HE ARG 6 26.078 1.185 -6.373 68 HH11 ARG 6 HH21 ARG 6 25.122 0.308 -9.581 69 HH12 ARG 6 HH22 ARG 6 23.753 -0.621 -9.068 70 HH21 ARG 6 HH11 ARG 6 24.283 -0.030 -5.691 71 HH22 ARG 6 HH12 ARG 6 23.278 -0.811 -6.865 72 HA PRO 7 HA PRO 7 30.460 4.433 -2.498 73 HB2 PRO 7 HB2 PRO 7 27.622 3.629 -1.957 74 HB3 PRO 7 HB1 PRO 7 28.525 5.034 -1.363 75 HG2 PRO 7 HG2 PRO 7 26.750 5.184 -3.384 76 HG3 PRO 7 HG1 PRO 7 28.167 6.238 -3.260 77 HD2 PRO 7 HD2 PRO 7 27.632 4.101 -5.199 78 HD3 PRO 7 HD1 PRO 7 28.867 5.375 -5.249 79 H ARG 8 HN ARG 8 30.693 3.287 -0.450 80 HA ARG 8 HA ARG 8 30.735 0.372 -0.835 81 HB2 ARG 8 HB2 ARG 8 32.230 0.423 1.193 82 HB3 ARG 8 HB1 ARG 8 32.868 1.281 -0.209 83 HG2 ARG 8 HG2 ARG 8 31.225 3.068 1.344 84 HG3 ARG 8 HG1 ARG 8 32.436 2.323 2.387 85 HD2 ARG 8 HD2 ARG 8 34.199 2.955 0.755 86 HD3 ARG 8 HD1 ARG 8 32.977 3.753 -0.231 87 HE ARG 8 HE ARG 8 33.084 5.542 1.231 88 HH11 ARG 8 HH21 ARG 8 34.256 2.661 2.747 89 HH12 ARG 8 HH22 ARG 8 34.747 3.461 4.202 90 HH21 ARG 8 HH11 ARG 8 33.727 6.599 3.136 91 HH22 ARG 8 HH12 ARG 8 34.449 5.691 4.422 92 H LEU 9 HN LEU 9 28.371 2.095 -0.086 93 HA LEU 9 HA LEU 9 27.289 2.269 2.254 94 HB2 LEU 9 HB2 LEU 9 26.140 0.555 0.053 95 HB3 LEU 9 HB1 LEU 9 25.224 1.043 1.479 96 HG LEU 9 HG LEU 9 26.657 3.248 0.147 97 HD11 LEU 9 HD11 LEU 9 24.339 1.848 -1.223 98 HD12 LEU 9 HD12 LEU 9 25.991 1.945 -1.833 99 HD13 LEU 9 HD13 LEU 9 25.014 3.406 -1.699 100 HD21 LEU 9 HD21 LEU 9 24.946 3.357 2.042 101 HD22 LEU 9 HD22 LEU 9 23.726 2.932 0.842 102 HD23 LEU 9 HD23 LEU 9 24.640 4.431 0.677 103 H SER 10 HN SER 10 26.530 -0.960 1.126 104 HA SER 10 HA SER 10 27.224 -2.003 3.795 105 HB2 SER 10 HB2 SER 10 25.084 -2.548 1.857 106 HB3 SER 10 HB1 SER 10 25.814 -3.995 2.544 107 HG SER 10 HG SER 10 25.270 -3.316 4.555 108 H HIS 11 HN HIS 11 29.328 -2.625 3.693 109 HA HIS 11 HA HIS 11 30.203 -4.262 1.408 110 HB2 HIS 11 HB2 HIS 11 31.515 -2.389 3.241 111 HB3 HIS 11 HB1 HIS 11 32.416 -3.887 3.004 112 HD2 HIS 11 HD2 HIS 11 34.291 -2.784 1.195 113 HE1 HIS 11 HE1 HIS 11 31.488 -1.654 -1.753 114 HE2 HIS 11 HE2 HIS 11 33.963 -1.892 -1.237 115 H LYS 12 HN LYS 12 29.975 -6.364 1.646 116 HA LYS 12 HA LYS 12 29.169 -8.040 3.429 117 HB2 LYS 12 HB2 LYS 12 31.214 -9.595 2.890 118 HB3 LYS 12 HB1 LYS 12 30.073 -9.146 1.625 119 HG2 LYS 12 HG2 LYS 12 32.334 -7.267 2.024 120 HG3 LYS 12 HG1 LYS 12 32.764 -8.852 1.389 121 HD2 LYS 12 HD2 LYS 12 31.439 -8.592 -0.528 122 HD3 LYS 12 HD1 LYS 12 30.457 -7.324 0.206 123 HE2 LYS 12 HE2 LYS 12 33.401 -7.015 -0.438 124 HE3 LYS 12 HE1 LYS 12 32.101 -6.469 -1.495 125 HZ1 LYS 12 HZ1 LYS 12 33.212 -5.022 0.507 126 HZ2 LYS 12 HZ2 LYS 12 31.788 -5.610 1.226 127 HZ3 LYS 12 HZ3 LYS 12 31.708 -4.709 -0.213 128 H GLY 13 HN GLY 13 32.452 -6.717 3.724 129 HA2 GLY 13 HA2 GLY 13 34.026 -7.183 5.439 130 HA3 GLY 13 HA1 GLY 13 32.918 -6.039 6.168 131 HA PRO 14 HA PRO 14 30.651 -6.226 6.674 132 HB2 PRO 14 HB2 PRO 14 29.304 -6.008 9.008 133 HB3 PRO 14 HB1 PRO 14 28.891 -7.231 7.790 134 HG2 PRO 14 HG2 PRO 14 30.381 -7.527 10.340 135 HG3 PRO 14 HG1 PRO 14 29.251 -8.640 9.553 136 HD2 PRO 14 HD2 PRO 14 32.032 -8.860 9.458 137 HD3 PRO 14 HD1 PRO 14 30.908 -9.632 8.321 138 H MET 15 HN MET 15 33.206 -6.624 8.733 139 HA MET 15 HA MET 15 33.615 -4.901 10.603 140 HB2 MET 15 HB2 MET 15 35.294 -5.298 8.164 141 HB3 MET 15 HB1 MET 15 35.808 -4.153 9.404 142 HG2 MET 15 HG2 MET 15 34.896 -6.850 10.305 143 HG3 MET 15 HG1 MET 15 36.476 -6.737 9.533 144 HE1 MET 15 HE1 MET 15 37.120 -7.824 11.744 145 HE2 MET 15 HE2 MET 15 37.969 -6.817 12.912 146 HE3 MET 15 HE3 MET 15 38.438 -6.770 11.215 147 HA PRO 16 HA PRO 16 35.008 -3.251 11.420 148 HB2 PRO 16 HB2 PRO 16 34.510 -1.073 12.951 149 HB3 PRO 16 HB1 PRO 16 35.685 -1.053 11.622 150 HG2 PRO 16 HG2 PRO 16 32.912 0.010 11.714 151 HG3 PRO 16 HG1 PRO 16 34.353 0.675 10.928 152 HD2 PRO 16 HD2 PRO 16 32.361 -0.727 9.604 153 HD3 PRO 16 HD1 PRO 16 34.027 -0.550 9.014 154 H PHE 17 HN PHE 17 34.287 -2.759 13.955 155 HA PHE 17 HA PHE 17 32.815 -4.538 15.065 156 HB2 PHE 17 HB2 PHE 17 32.730 -1.607 15.584 157 HB3 PHE 17 HB1 PHE 17 31.604 -2.643 16.461 158 HD1 PHE 17 HD1 PHE 17 32.614 -4.782 17.570 159 HD2 PHE 17 HD2 PHE 17 34.935 -1.381 16.350 160 HE1 PHE 17 HE1 PHE 17 34.439 -5.480 19.098 161 HE2 PHE 17 HE2 PHE 17 36.761 -2.078 17.877 162 HZ PHE 17 HZ PHE 17 36.513 -4.128 19.251 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 45.708 -2.429 -17.215 2 H2 LYS 1 HT2 LYS 1 45.534 -3.703 -18.325 3 H3 LYS 1 HT3 LYS 1 46.215 -3.991 -16.795 4 HA LYS 1 HA LYS 1 43.888 -2.984 -16.040 5 HB2 LYS 1 HB2 LYS 1 43.434 -2.995 -18.655 6 HB3 LYS 1 HB1 LYS 1 43.066 -4.694 -18.358 7 HG2 LYS 1 HG2 LYS 1 41.497 -3.978 -16.537 8 HG3 LYS 1 HG1 LYS 1 41.785 -2.302 -17.006 9 HD2 LYS 1 HD2 LYS 1 41.054 -2.941 -19.349 10 HD3 LYS 1 HD1 LYS 1 40.539 -4.492 -18.684 11 HE2 LYS 1 HE2 LYS 1 39.445 -1.743 -18.120 12 HE3 LYS 1 HE1 LYS 1 38.574 -3.208 -18.580 13 HZ1 LYS 1 HZ1 LYS 1 39.085 -4.163 -16.437 14 HZ2 LYS 1 HZ2 LYS 1 38.300 -2.672 -16.227 15 HZ3 LYS 1 HZ3 LYS 1 39.978 -2.792 -15.996 16 H PHE 2 HN PHE 2 45.888 -4.690 -15.191 17 HA PHE 2 HA PHE 2 44.735 -7.388 -15.156 18 HB2 PHE 2 HB2 PHE 2 46.822 -8.167 -14.531 19 HB3 PHE 2 HB1 PHE 2 47.276 -6.748 -15.475 20 HD1 PHE 2 HD2 PHE 2 47.621 -4.528 -14.231 21 HD2 PHE 2 HD1 PHE 2 47.410 -8.332 -12.248 22 HE1 PHE 2 HE2 PHE 2 48.721 -3.548 -12.237 23 HE2 PHE 2 HE1 PHE 2 48.509 -7.352 -10.253 24 HZ PHE 2 HZ PHE 2 49.164 -4.961 -10.247 25 H ARG 3 HN ARG 3 43.820 -4.847 -13.687 26 HA ARG 3 HA ARG 3 43.938 -4.401 -11.175 27 HB2 ARG 3 HB2 ARG 3 41.467 -4.670 -10.859 28 HB3 ARG 3 HB1 ARG 3 41.924 -3.799 -12.323 29 HG2 ARG 3 HG2 ARG 3 40.820 -5.302 -13.575 30 HG3 ARG 3 HG1 ARG 3 41.853 -6.588 -12.951 31 HD2 ARG 3 HD2 ARG 3 40.352 -6.714 -10.933 32 HD3 ARG 3 HD1 ARG 3 39.276 -5.568 -11.725 33 HE ARG 3 HE ARG 3 39.457 -7.467 -13.601 34 HH11 ARG 3 HH21 ARG 3 39.031 -7.652 -10.170 35 HH12 ARG 3 HH22 ARG 3 38.137 -9.133 -10.224 36 HH21 ARG 3 HH11 ARG 3 38.287 -9.411 -13.676 37 HH22 ARG 3 HH12 ARG 3 37.714 -10.128 -12.208 38 H ARG 4 HN ARG 4 45.031 -5.686 -9.776 39 HA ARG 4 HA ARG 4 45.305 -8.233 -9.260 40 HB2 ARG 4 HB2 ARG 4 45.888 -6.277 -7.725 41 HB3 ARG 4 HB1 ARG 4 44.303 -6.527 -6.991 42 HG2 ARG 4 HG2 ARG 4 45.494 -7.959 -5.651 43 HG3 ARG 4 HG1 ARG 4 45.188 -9.074 -6.983 44 HD2 ARG 4 HD2 ARG 4 47.381 -8.098 -7.993 45 HD3 ARG 4 HD1 ARG 4 47.696 -7.534 -6.354 46 HE ARG 4 HE ARG 4 47.045 -10.210 -6.098 47 HH11 ARG 4 HH21 ARG 4 49.373 -8.297 -7.799 48 HH12 ARG 4 HH22 ARG 4 50.600 -9.520 -7.776 49 HH21 ARG 4 HH11 ARG 4 48.648 -11.818 -6.063 50 HH22 ARG 4 HH12 ARG 4 50.189 -11.514 -6.793 51 H GLN 5 HN GLN 5 44.187 -10.039 -8.900 52 HA GLN 5 HA GLN 5 41.777 -10.789 -9.441 53 HB2 GLN 5 HB2 GLN 5 43.017 -11.444 -6.762 54 HB3 GLN 5 HB1 GLN 5 41.713 -12.354 -7.525 55 HG2 GLN 5 HG2 GLN 5 43.106 -12.982 -9.368 56 HG3 GLN 5 HG1 GLN 5 44.364 -11.844 -8.888 57 HE21 GLN 5 HE21 GLN 5 42.885 -13.466 -6.224 58 HE22 GLN 5 HE22 GLN 5 44.114 -14.608 -5.960 59 H ARG 6 HN ARG 6 41.965 -10.152 -5.973 60 HA ARG 6 HA ARG 6 39.289 -8.936 -6.102 61 HB2 ARG 6 HB2 ARG 6 40.756 -10.013 -3.692 62 HB3 ARG 6 HB1 ARG 6 39.059 -9.539 -3.777 63 HG2 ARG 6 HG2 ARG 6 40.340 -11.790 -5.359 64 HG3 ARG 6 HG1 ARG 6 39.301 -11.991 -3.948 65 HD2 ARG 6 HD2 ARG 6 37.748 -12.241 -5.654 66 HD3 ARG 6 HD1 ARG 6 37.628 -10.509 -5.359 67 HE ARG 6 HE ARG 6 38.595 -10.135 -7.444 68 HH11 ARG 6 HH21 ARG 6 38.956 -13.434 -6.458 69 HH12 ARG 6 HH22 ARG 6 39.599 -13.960 -7.978 70 HH21 ARG 6 HH11 ARG 6 39.448 -10.818 -9.434 71 HH22 ARG 6 HH12 ARG 6 39.878 -12.480 -9.662 72 HA PRO 7 HA PRO 7 41.857 -5.286 -5.068 73 HB2 PRO 7 HB2 PRO 7 40.173 -3.380 -6.035 74 HB3 PRO 7 HB1 PRO 7 41.272 -4.310 -7.069 75 HG2 PRO 7 HG2 PRO 7 38.353 -4.579 -6.688 76 HG3 PRO 7 HG1 PRO 7 39.342 -4.881 -8.123 77 HD2 PRO 7 HD2 PRO 7 38.346 -6.844 -6.393 78 HD3 PRO 7 HD1 PRO 7 39.652 -7.075 -7.572 79 H ARG 8 HN ARG 8 41.374 -5.865 -2.820 80 HA ARG 8 HA ARG 8 39.423 -5.662 -1.125 81 HB2 ARG 8 HB2 ARG 8 42.113 -4.387 -0.978 82 HB3 ARG 8 HB1 ARG 8 40.954 -4.015 0.297 83 HG2 ARG 8 HG2 ARG 8 42.309 -5.960 0.930 84 HG3 ARG 8 HG1 ARG 8 40.632 -6.446 0.695 85 HD2 ARG 8 HD2 ARG 8 42.207 -8.030 -0.380 86 HD3 ARG 8 HD1 ARG 8 41.157 -7.253 -1.560 87 HE ARG 8 HE ARG 8 43.055 -6.334 -2.509 88 HH11 ARG 8 HH21 ARG 8 43.654 -7.203 0.785 89 HH12 ARG 8 HH22 ARG 8 45.337 -6.797 0.730 90 HH21 ARG 8 HH11 ARG 8 45.259 -5.798 -2.589 91 HH22 ARG 8 HH12 ARG 8 46.245 -6.002 -1.180 92 H LEU 9 HN LEU 9 37.616 -4.545 -1.969 93 HA LEU 9 HA LEU 9 37.792 -1.609 -2.007 94 HB2 LEU 9 HB2 LEU 9 35.276 -2.089 -2.848 95 HB3 LEU 9 HB1 LEU 9 36.661 -2.051 -3.935 96 HG LEU 9 HG LEU 9 36.888 -4.521 -3.695 97 HD11 LEU 9 HD11 LEU 9 34.318 -4.246 -2.105 98 HD12 LEU 9 HD12 LEU 9 35.880 -4.746 -1.456 99 HD13 LEU 9 HD13 LEU 9 35.041 -5.770 -2.620 100 HD21 LEU 9 HD21 LEU 9 34.527 -5.005 -4.752 101 HD22 LEU 9 HD22 LEU 9 35.676 -3.974 -5.607 102 HD23 LEU 9 HD23 LEU 9 34.357 -3.251 -4.686 103 H SER 10 HN SER 10 37.921 -1.471 0.293 104 HA SER 10 HA SER 10 36.706 -2.257 2.415 105 HB2 SER 10 HB2 SER 10 36.143 0.145 3.080 106 HB3 SER 10 HB1 SER 10 37.805 -0.180 2.593 107 HG SER 10 HG SER 10 36.708 1.703 1.616 108 H HIS 11 HN HIS 11 34.837 -3.389 2.472 109 HA HIS 11 HA HIS 11 32.393 -2.154 1.391 110 HB2 HIS 11 HB2 HIS 11 31.649 -4.645 2.229 111 HB3 HIS 11 HB1 HIS 11 32.215 -4.272 0.600 112 HD2 HIS 11 HD2 HIS 11 34.029 -5.324 4.004 113 HE1 HIS 11 HE1 HIS 11 36.091 -7.014 0.730 114 HE2 HIS 11 HE2 HIS 11 36.021 -6.842 3.263 115 H LYS 12 HN LYS 12 31.174 -1.062 2.744 116 HA LYS 12 HA LYS 12 31.229 -0.321 5.212 117 HB2 LYS 12 HB2 LYS 12 28.789 -0.487 5.451 118 HB3 LYS 12 HB1 LYS 12 29.247 0.039 3.831 119 HG2 LYS 12 HG2 LYS 12 29.163 -2.496 3.236 120 HG3 LYS 12 HG1 LYS 12 28.217 -2.648 4.717 121 HD2 LYS 12 HD2 LYS 12 26.651 -0.914 3.871 122 HD3 LYS 12 HD1 LYS 12 27.574 -0.841 2.367 123 HE2 LYS 12 HE2 LYS 12 27.127 -3.540 2.619 124 HE3 LYS 12 HE1 LYS 12 25.640 -2.864 3.284 125 HZ1 LYS 12 HZ1 LYS 12 25.087 -1.893 1.316 126 HZ2 LYS 12 HZ2 LYS 12 25.920 -3.250 0.727 127 HZ3 LYS 12 HZ3 LYS 12 26.692 -1.738 0.793 128 H GLY 13 HN GLY 13 30.112 -3.620 4.475 129 HA2 GLY 13 HA2 GLY 13 30.627 -4.353 7.298 130 HA3 GLY 13 HA1 GLY 13 29.342 -5.066 6.331 131 HA PRO 14 HA PRO 14 29.933 -6.611 7.984 132 HB2 PRO 14 HB2 PRO 14 31.330 -8.450 9.399 133 HB3 PRO 14 HB1 PRO 14 30.305 -8.891 8.021 134 HG2 PRO 14 HG2 PRO 14 33.259 -8.641 8.179 135 HG3 PRO 14 HG1 PRO 14 32.266 -9.787 7.263 136 HD2 PRO 14 HD2 PRO 14 33.477 -7.514 6.190 137 HD3 PRO 14 HD1 PRO 14 32.115 -8.387 5.456 138 H MET 15 HN MET 15 33.272 -5.776 7.781 139 HA MET 15 HA MET 15 33.311 -4.771 10.542 140 HB2 MET 15 HB2 MET 15 35.807 -4.250 9.480 141 HB3 MET 15 HB1 MET 15 35.383 -5.666 10.440 142 HG2 MET 15 HG2 MET 15 36.486 -6.305 8.320 143 HG3 MET 15 HG1 MET 15 34.833 -6.909 8.386 144 HE1 MET 15 HE1 MET 15 37.213 -4.250 7.390 145 HE2 MET 15 HE2 MET 15 36.686 -3.666 5.813 146 HE3 MET 15 HE3 MET 15 37.302 -5.308 5.975 147 HA PRO 16 HA PRO 16 34.947 -3.361 11.451 148 HB2 PRO 16 HB2 PRO 16 34.748 -1.074 12.883 149 HB3 PRO 16 HB1 PRO 16 35.983 -1.300 11.629 150 HG2 PRO 16 HG2 PRO 16 33.450 0.244 11.537 151 HG3 PRO 16 HG1 PRO 16 35.016 0.590 10.786 152 HD2 PRO 16 HD2 PRO 16 32.815 -0.518 9.466 153 HD3 PRO 16 HD1 PRO 16 34.495 -0.587 8.893 154 H PHE 17 HN PHE 17 34.122 -4.086 13.389 155 HA PHE 17 HA PHE 17 31.833 -5.096 13.946 156 HB2 PHE 17 HB2 PHE 17 33.736 -4.539 15.608 157 HB3 PHE 17 HB1 PHE 17 32.738 -3.153 16.047 158 HD1 PHE 17 HD1 PHE 17 32.968 -6.831 16.021 159 HD2 PHE 17 HD2 PHE 17 30.574 -3.443 17.135 160 HE1 PHE 17 HE1 PHE 17 31.547 -8.298 17.428 161 HE2 PHE 17 HE2 PHE 17 29.153 -4.910 18.542 162 HZ PHE 17 HZ PHE 17 29.639 -7.338 18.688 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 30.015 -18.203 -16.627 2 H2 LYS 1 HT2 LYS 1 30.704 -16.839 -17.368 3 H3 LYS 1 HT3 LYS 1 30.915 -17.101 -15.703 4 HA LYS 1 HA LYS 1 32.190 -19.110 -16.164 5 HB2 LYS 1 HB2 LYS 1 32.719 -19.751 -18.394 6 HB3 LYS 1 HB1 LYS 1 30.985 -19.425 -18.412 7 HG2 LYS 1 HG2 LYS 1 31.649 -17.017 -19.093 8 HG3 LYS 1 HG1 LYS 1 33.227 -17.710 -19.473 9 HD2 LYS 1 HD2 LYS 1 30.563 -18.592 -20.625 10 HD3 LYS 1 HD1 LYS 1 31.822 -17.701 -21.480 11 HE2 LYS 1 HE2 LYS 1 31.921 -20.543 -20.456 12 HE3 LYS 1 HE1 LYS 1 32.138 -19.974 -22.111 13 HZ1 LYS 1 HZ1 LYS 1 34.285 -20.364 -21.363 14 HZ2 LYS 1 HZ2 LYS 1 33.981 -19.723 -19.819 15 HZ3 LYS 1 HZ3 LYS 1 34.108 -18.689 -21.161 16 H PHE 2 HN PHE 2 32.163 -15.952 -16.060 17 HA PHE 2 HA PHE 2 34.898 -15.459 -17.002 18 HB2 PHE 2 HB2 PHE 2 33.140 -13.816 -17.570 19 HB3 PHE 2 HB1 PHE 2 32.860 -13.540 -15.851 20 HD1 PHE 2 HD1 PHE 2 35.660 -13.597 -18.345 21 HD2 PHE 2 HD2 PHE 2 34.043 -11.830 -14.780 22 HE1 PHE 2 HE1 PHE 2 37.528 -11.966 -18.307 23 HE2 PHE 2 HE2 PHE 2 35.910 -10.199 -14.742 24 HZ PHE 2 HZ PHE 2 37.653 -10.267 -16.505 25 H ARG 3 HN ARG 3 34.609 -17.215 -14.828 26 HA ARG 3 HA ARG 3 34.656 -16.841 -12.309 27 HB2 ARG 3 HB2 ARG 3 37.198 -17.655 -12.219 28 HB3 ARG 3 HB1 ARG 3 35.872 -18.711 -12.671 29 HG2 ARG 3 HG2 ARG 3 37.548 -19.058 -14.321 30 HG3 ARG 3 HG1 ARG 3 36.346 -18.052 -15.108 31 HD2 ARG 3 HD2 ARG 3 38.746 -16.848 -13.721 32 HD3 ARG 3 HD1 ARG 3 38.829 -17.404 -15.386 33 HE ARG 3 HE ARG 3 36.647 -15.789 -15.400 34 HH11 ARG 3 HH21 ARG 3 39.894 -15.463 -14.255 35 HH12 ARG 3 HH22 ARG 3 39.980 -13.760 -14.564 36 HH21 ARG 3 HH11 ARG 3 36.751 -13.557 -15.813 37 HH22 ARG 3 HH12 ARG 3 38.200 -12.682 -15.446 38 H ARG 4 HN ARG 4 34.473 -14.614 -11.832 39 HA ARG 4 HA ARG 4 35.884 -12.434 -12.108 40 HB2 ARG 4 HB2 ARG 4 34.129 -12.908 -10.321 41 HB3 ARG 4 HB1 ARG 4 35.470 -13.395 -9.284 42 HG2 ARG 4 HG2 ARG 4 36.532 -11.125 -9.916 43 HG3 ARG 4 HG1 ARG 4 34.920 -10.682 -10.482 44 HD2 ARG 4 HD2 ARG 4 34.042 -11.365 -8.210 45 HD3 ARG 4 HD1 ARG 4 35.715 -11.522 -7.684 46 HE ARG 4 HE ARG 4 35.842 -9.208 -7.590 47 HH11 ARG 4 HH21 ARG 4 33.123 -10.225 -9.472 48 HH12 ARG 4 HH22 ARG 4 32.471 -8.629 -9.647 49 HH21 ARG 4 HH11 ARG 4 34.994 -7.112 -7.814 50 HH22 ARG 4 HH12 ARG 4 33.531 -6.867 -8.708 51 H GLN 5 HN GLN 5 37.971 -12.142 -12.493 52 HA GLN 5 HA GLN 5 40.216 -13.386 -12.221 53 HB2 GLN 5 HB2 GLN 5 41.280 -11.197 -11.230 54 HB3 GLN 5 HB1 GLN 5 40.549 -11.187 -12.834 55 HG2 GLN 5 HG2 GLN 5 38.724 -9.965 -12.150 56 HG3 GLN 5 HG1 GLN 5 38.753 -10.635 -10.520 57 HE21 GLN 5 HE21 GLN 5 39.208 -8.992 -9.056 58 HE22 GLN 5 HE22 GLN 5 40.342 -7.753 -9.304 59 H ARG 6 HN ARG 6 40.128 -11.224 -9.484 60 HA ARG 6 HA ARG 6 40.994 -13.447 -7.761 61 HB2 ARG 6 HB2 ARG 6 41.631 -10.569 -7.933 62 HB3 ARG 6 HB1 ARG 6 41.448 -11.194 -6.295 63 HG2 ARG 6 HG2 ARG 6 43.786 -11.397 -7.047 64 HG3 ARG 6 HG1 ARG 6 43.071 -12.990 -6.799 65 HD2 ARG 6 HD2 ARG 6 42.845 -11.782 -9.521 66 HD3 ARG 6 HD1 ARG 6 44.423 -12.387 -9.027 67 HE ARG 6 HE ARG 6 42.531 -14.366 -8.425 68 HH11 ARG 6 HH21 ARG 6 43.874 -12.708 -11.150 69 HH12 ARG 6 HH22 ARG 6 43.645 -14.032 -12.242 70 HH21 ARG 6 HH11 ARG 6 42.223 -16.104 -9.854 71 HH22 ARG 6 HH12 ARG 6 42.709 -15.955 -11.509 72 HA PRO 7 HA PRO 7 37.269 -13.185 -5.393 73 HB2 PRO 7 HB2 PRO 7 38.126 -13.808 -2.882 74 HB3 PRO 7 HB1 PRO 7 38.032 -15.003 -4.190 75 HG2 PRO 7 HG2 PRO 7 40.397 -13.540 -3.129 76 HG3 PRO 7 HG1 PRO 7 40.253 -15.228 -3.651 77 HD2 PRO 7 HD2 PRO 7 41.362 -13.262 -5.215 78 HD3 PRO 7 HD1 PRO 7 40.568 -14.710 -5.874 79 H ARG 8 HN ARG 8 36.109 -11.540 -4.576 80 HA ARG 8 HA ARG 8 36.563 -9.006 -4.264 81 HB2 ARG 8 HB2 ARG 8 34.999 -8.858 -2.359 82 HB3 ARG 8 HB1 ARG 8 34.436 -9.981 -3.596 83 HG2 ARG 8 HG2 ARG 8 36.004 -11.571 -1.934 84 HG3 ARG 8 HG1 ARG 8 35.159 -10.503 -0.814 85 HD2 ARG 8 HD2 ARG 8 33.849 -12.554 -1.276 86 HD3 ARG 8 HD1 ARG 8 33.008 -11.105 -1.821 87 HE ARG 8 HE ARG 8 34.618 -12.323 -3.884 88 HH11 ARG 8 HH21 ARG 8 31.592 -12.341 -2.204 89 HH12 ARG 8 HH22 ARG 8 30.710 -13.047 -3.516 90 HH21 ARG 8 HH11 ARG 8 33.468 -13.249 -5.610 91 HH22 ARG 8 HH12 ARG 8 31.772 -13.562 -5.445 92 H LEU 9 HN LEU 9 37.854 -7.597 -3.253 93 HA LEU 9 HA LEU 9 39.586 -8.603 -1.097 94 HB2 LEU 9 HB2 LEU 9 39.874 -6.609 -3.262 95 HB3 LEU 9 HB1 LEU 9 40.590 -6.146 -1.721 96 HG LEU 9 HG LEU 9 42.159 -7.397 -3.245 97 HD11 LEU 9 HD11 LEU 9 41.678 -7.769 -0.466 98 HD12 LEU 9 HD12 LEU 9 43.192 -7.995 -1.340 99 HD13 LEU 9 HD13 LEU 9 42.080 -9.348 -1.138 100 HD21 LEU 9 HD21 LEU 9 41.705 -9.504 -4.013 101 HD22 LEU 9 HD22 LEU 9 40.036 -8.969 -3.812 102 HD23 LEU 9 HD23 LEU 9 40.804 -9.952 -2.564 103 H SER 10 HN SER 10 40.320 -6.492 0.269 104 HA SER 10 HA SER 10 38.915 -5.960 2.354 105 HB2 SER 10 HB2 SER 10 40.409 -4.075 0.640 106 HB3 SER 10 HB1 SER 10 39.364 -3.345 1.855 107 HG SER 10 HG SER 10 41.647 -4.033 2.414 108 H HIS 11 HN HIS 11 36.692 -6.421 2.090 109 HA HIS 11 HA HIS 11 35.087 -4.400 0.671 110 HB2 HIS 11 HB2 HIS 11 34.815 -7.252 1.187 111 HB3 HIS 11 HB1 HIS 11 33.365 -6.358 1.646 112 HD2 HIS 11 HD2 HIS 11 31.702 -6.275 -0.542 113 HE1 HIS 11 HE1 HIS 11 34.643 -5.886 -3.545 114 HE2 HIS 11 HE2 HIS 11 32.146 -6.018 -3.102 115 H LYS 12 HN LYS 12 34.205 -2.821 1.789 116 HA LYS 12 HA LYS 12 34.356 -1.884 4.186 117 HB2 LYS 12 HB2 LYS 12 31.916 -2.181 2.513 118 HB3 LYS 12 HB1 LYS 12 31.714 -1.572 4.156 119 HG2 LYS 12 HG2 LYS 12 33.349 0.197 3.741 120 HG3 LYS 12 HG1 LYS 12 33.658 -0.438 2.124 121 HD2 LYS 12 HD2 LYS 12 31.965 0.816 1.337 122 HD3 LYS 12 HD1 LYS 12 30.848 -0.099 2.350 123 HE2 LYS 12 HE2 LYS 12 30.737 2.342 2.808 124 HE3 LYS 12 HE1 LYS 12 31.252 1.424 4.223 125 HZ1 LYS 12 HZ1 LYS 12 32.884 2.957 4.228 126 HZ2 LYS 12 HZ2 LYS 12 32.753 3.285 2.567 127 HZ3 LYS 12 HZ3 LYS 12 33.599 1.911 3.099 128 H GLY 13 HN GLY 13 31.329 -3.654 4.059 129 HA2 GLY 13 HA2 GLY 13 31.493 -4.414 6.801 130 HA3 GLY 13 HA1 GLY 13 30.265 -4.934 5.651 131 HA PRO 14 HA PRO 14 29.997 -6.223 7.577 132 HB2 PRO 14 HB2 PRO 14 30.436 -8.054 9.524 133 HB3 PRO 14 HB1 PRO 14 29.630 -8.466 7.998 134 HG2 PRO 14 HG2 PRO 14 32.418 -8.995 8.869 135 HG3 PRO 14 HG1 PRO 14 31.331 -9.991 7.889 136 HD2 PRO 14 HD2 PRO 14 33.375 -8.391 6.868 137 HD3 PRO 14 HD1 PRO 14 31.986 -8.988 5.934 138 H MET 15 HN MET 15 33.211 -5.705 7.716 139 HA MET 15 HA MET 15 33.254 -4.779 10.507 140 HB2 MET 15 HB2 MET 15 35.759 -4.323 9.264 141 HB3 MET 15 HB1 MET 15 35.364 -5.536 10.480 142 HG2 MET 15 HG2 MET 15 34.628 -7.082 8.690 143 HG3 MET 15 HG1 MET 15 35.064 -5.874 7.480 144 HE1 MET 15 HE1 MET 15 37.116 -4.767 7.306 145 HE2 MET 15 HE2 MET 15 38.697 -5.537 7.415 146 HE3 MET 15 HE3 MET 15 38.032 -4.704 8.818 147 HA PRO 16 HA PRO 16 34.949 -3.442 11.448 148 HB2 PRO 16 HB2 PRO 16 34.828 -1.192 12.944 149 HB3 PRO 16 HB1 PRO 16 36.046 -1.417 11.673 150 HG2 PRO 16 HG2 PRO 16 33.553 0.194 11.641 151 HG3 PRO 16 HG1 PRO 16 35.124 0.525 10.897 152 HD2 PRO 16 HD2 PRO 16 32.898 -0.484 9.547 153 HD3 PRO 16 HD1 PRO 16 34.576 -0.590 8.972 154 H PHE 17 HN PHE 17 34.184 -3.951 13.551 155 HA PHE 17 HA PHE 17 31.942 -5.037 14.155 156 HB2 PHE 17 HB2 PHE 17 33.560 -3.183 15.780 157 HB3 PHE 17 HB1 PHE 17 31.946 -3.530 16.403 158 HD1 PHE 17 HD2 PHE 17 35.208 -4.984 15.476 159 HD2 PHE 17 HD1 PHE 17 31.311 -5.771 17.101 160 HE1 PHE 17 HE2 PHE 17 35.984 -7.203 16.262 161 HE2 PHE 17 HE1 PHE 17 32.087 -7.991 17.887 162 HZ PHE 17 HZ PHE 17 34.423 -8.708 17.468 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 41.525 -27.527 5.204 2 H2 LYS 1 HT2 LYS 1 42.290 -26.317 6.119 3 H3 LYS 1 HT3 LYS 1 42.338 -27.935 6.635 4 HA LYS 1 HA LYS 1 44.403 -26.964 5.498 5 HB2 LYS 1 HB2 LYS 1 43.772 -29.425 6.001 6 HB3 LYS 1 HB1 LYS 1 43.330 -29.514 4.295 7 HG2 LYS 1 HG2 LYS 1 45.586 -28.798 3.649 8 HG3 LYS 1 HG1 LYS 1 46.038 -28.644 5.347 9 HD2 LYS 1 HD2 LYS 1 45.399 -31.109 5.593 10 HD3 LYS 1 HD1 LYS 1 45.352 -31.168 3.830 11 HE2 LYS 1 HE2 LYS 1 47.694 -30.349 3.757 12 HE3 LYS 1 HE1 LYS 1 47.736 -30.355 5.520 13 HZ1 LYS 1 HZ1 LYS 1 46.938 -32.808 5.156 14 HZ2 LYS 1 HZ2 LYS 1 48.587 -32.405 5.082 15 HZ3 LYS 1 HZ3 LYS 1 47.694 -32.610 3.651 16 H PHE 2 HN PHE 2 42.854 -25.214 4.274 17 HA PHE 2 HA PHE 2 42.589 -25.963 1.448 18 HB2 PHE 2 HB2 PHE 2 40.857 -24.610 2.916 19 HB3 PHE 2 HB1 PHE 2 41.894 -23.248 2.490 20 HD1 PHE 2 HD2 PHE 2 42.465 -22.912 -0.004 21 HD2 PHE 2 HD1 PHE 2 39.270 -25.429 1.378 22 HE1 PHE 2 HE2 PHE 2 41.416 -22.813 -2.249 23 HE2 PHE 2 HE1 PHE 2 38.222 -25.329 -0.867 24 HZ PHE 2 HZ PHE 2 39.295 -24.022 -2.681 25 H ARG 3 HN ARG 3 44.057 -25.442 -0.000 26 HA ARG 3 HA ARG 3 46.524 -24.778 -0.009 27 HB2 ARG 3 HB2 ARG 3 44.993 -24.687 -2.027 28 HB3 ARG 3 HB1 ARG 3 44.771 -22.974 -1.667 29 HG2 ARG 3 HG2 ARG 3 47.507 -23.245 -1.515 30 HG3 ARG 3 HG1 ARG 3 47.094 -24.355 -2.823 31 HD2 ARG 3 HD2 ARG 3 47.428 -22.235 -3.863 32 HD3 ARG 3 HD1 ARG 3 45.683 -22.467 -3.799 33 HE ARG 3 HE ARG 3 45.552 -20.679 -2.320 34 HH11 ARG 3 HH21 ARG 3 48.802 -21.833 -2.601 35 HH12 ARG 3 HH22 ARG 3 49.490 -20.526 -1.696 36 HH21 ARG 3 HH11 ARG 3 46.448 -18.960 -1.136 37 HH22 ARG 3 HH12 ARG 3 48.158 -18.900 -0.867 38 H ARG 4 HN ARG 4 44.289 -22.002 0.096 39 HA ARG 4 HA ARG 4 45.693 -19.825 0.426 40 HB2 ARG 4 HB2 ARG 4 43.430 -20.795 2.133 41 HB3 ARG 4 HB1 ARG 4 44.181 -19.235 2.469 42 HG2 ARG 4 HG2 ARG 4 43.439 -19.863 -0.360 43 HG3 ARG 4 HG1 ARG 4 42.150 -19.433 0.764 44 HD2 ARG 4 HD2 ARG 4 44.617 -17.741 0.710 45 HD3 ARG 4 HD1 ARG 4 43.446 -17.558 -0.593 46 HE ARG 4 HE ARG 4 42.038 -17.490 1.831 47 HH11 ARG 4 HH21 ARG 4 44.441 -15.702 0.099 48 HH12 ARG 4 HH22 ARG 4 43.989 -14.172 0.774 49 HH21 ARG 4 HH11 ARG 4 41.438 -15.488 2.721 50 HH22 ARG 4 HH12 ARG 4 42.289 -14.051 2.259 51 H GLN 5 HN GLN 5 47.695 -19.625 1.196 52 HA GLN 5 HA GLN 5 49.313 -20.788 2.833 53 HB2 GLN 5 HB2 GLN 5 49.835 -18.454 3.931 54 HB3 GLN 5 HB1 GLN 5 50.121 -18.725 2.212 55 HG2 GLN 5 HG2 GLN 5 48.342 -17.418 1.566 56 HG3 GLN 5 HG1 GLN 5 47.402 -17.796 3.009 57 HE21 GLN 5 HE21 GLN 5 47.036 -15.754 3.947 58 HE22 GLN 5 HE22 GLN 5 48.265 -14.643 4.314 59 H ARG 6 HN ARG 6 47.850 -18.216 4.707 60 HA ARG 6 HA ARG 6 47.513 -20.108 6.936 61 HB2 ARG 6 HB2 ARG 6 48.226 -17.240 6.709 62 HB3 ARG 6 HB1 ARG 6 47.196 -17.668 8.074 63 HG2 ARG 6 HG2 ARG 6 49.564 -17.825 8.711 64 HG3 ARG 6 HG1 ARG 6 48.823 -19.425 8.732 65 HD2 ARG 6 HD2 ARG 6 49.833 -20.028 6.659 66 HD3 ARG 6 HD1 ARG 6 50.277 -18.362 6.305 67 HE ARG 6 HE ARG 6 52.188 -18.681 7.572 68 HH11 ARG 6 HH21 ARG 6 49.781 -21.035 8.374 69 HH12 ARG 6 HH22 ARG 6 50.816 -21.934 9.433 70 HH21 ARG 6 HH11 ARG 6 53.551 -19.856 8.957 71 HH22 ARG 6 HH12 ARG 6 52.950 -21.267 9.763 72 HA PRO 7 HA PRO 7 43.116 -19.721 6.772 73 HB2 PRO 7 HB2 PRO 7 42.429 -19.823 9.421 74 HB3 PRO 7 HB1 PRO 7 42.970 -21.238 8.496 75 HG2 PRO 7 HG2 PRO 7 44.486 -19.524 10.399 76 HG3 PRO 7 HG1 PRO 7 44.540 -21.281 10.168 77 HD2 PRO 7 HD2 PRO 7 46.442 -19.591 9.159 78 HD3 PRO 7 HD1 PRO 7 46.019 -21.141 8.399 79 H ARG 8 HN ARG 8 42.888 -17.609 5.971 80 HA ARG 8 HA ARG 8 43.225 -15.152 6.730 81 HB2 ARG 8 HB2 ARG 8 40.785 -14.611 6.118 82 HB3 ARG 8 HB1 ARG 8 41.774 -15.432 4.910 83 HG2 ARG 8 HG2 ARG 8 40.408 -17.265 6.762 84 HG3 ARG 8 HG1 ARG 8 39.309 -16.304 5.773 85 HD2 ARG 8 HD2 ARG 8 40.497 -17.014 3.740 86 HD3 ARG 8 HD1 ARG 8 41.625 -17.952 4.716 87 HE ARG 8 HE ARG 8 39.141 -18.911 5.411 88 HH11 ARG 8 HH21 ARG 8 40.937 -18.465 2.486 89 HH12 ARG 8 HH22 ARG 8 40.216 -19.816 1.674 90 HH21 ARG 8 HH11 ARG 8 38.193 -20.684 4.353 91 HH22 ARG 8 HH12 ARG 8 38.663 -21.072 2.732 92 H LEU 9 HN LEU 9 43.302 -14.140 8.628 93 HA LEU 9 HA LEU 9 41.373 -14.867 10.732 94 HB2 LEU 9 HB2 LEU 9 43.904 -13.218 10.941 95 HB3 LEU 9 HB1 LEU 9 42.912 -13.796 12.280 96 HG LEU 9 HG LEU 9 43.363 -16.139 11.007 97 HD11 LEU 9 HD11 LEU 9 46.020 -14.750 10.739 98 HD12 LEU 9 HD12 LEU 9 44.864 -14.711 9.407 99 HD13 LEU 9 HD13 LEU 9 45.477 -16.256 9.998 100 HD21 LEU 9 HD21 LEU 9 45.212 -16.470 12.668 101 HD22 LEU 9 HD22 LEU 9 43.770 -15.744 13.377 102 HD23 LEU 9 HD23 LEU 9 45.170 -14.739 13.002 103 H SER 10 HN SER 10 40.865 -12.921 12.211 104 HA SER 10 HA SER 10 38.989 -11.302 11.524 105 HB2 SER 10 HB2 SER 10 41.409 -10.663 13.124 106 HB3 SER 10 HB1 SER 10 40.326 -9.333 12.721 107 HG SER 10 HG SER 10 39.800 -10.481 14.691 108 H HIS 11 HN HIS 11 38.906 -10.947 9.259 109 HA HIS 11 HA HIS 11 40.810 -8.982 8.174 110 HB2 HIS 11 HB2 HIS 11 39.784 -11.306 7.089 111 HB3 HIS 11 HB1 HIS 11 38.801 -10.049 6.336 112 HD2 HIS 11 HD2 HIS 11 40.717 -7.788 5.423 113 HE1 HIS 11 HE1 HIS 11 43.553 -10.694 4.268 114 HE2 HIS 11 HE2 HIS 11 42.877 -8.258 4.033 115 H LYS 12 HN LYS 12 40.246 -6.939 8.212 116 HA LYS 12 HA LYS 12 38.310 -5.500 9.118 117 HB2 LYS 12 HB2 LYS 12 40.097 -4.608 7.643 118 HB3 LYS 12 HB1 LYS 12 39.138 -5.086 6.242 119 HG2 LYS 12 HG2 LYS 12 37.435 -3.630 8.018 120 HG3 LYS 12 HG1 LYS 12 38.917 -2.698 7.793 121 HD2 LYS 12 HD2 LYS 12 38.679 -2.824 5.370 122 HD3 LYS 12 HD1 LYS 12 37.263 -3.863 5.534 123 HE2 LYS 12 HE2 LYS 12 36.111 -2.029 6.778 124 HE3 LYS 12 HE1 LYS 12 37.502 -0.990 6.472 125 HZ1 LYS 12 HZ1 LYS 12 37.010 -0.808 4.281 126 HZ2 LYS 12 HZ2 LYS 12 35.432 -1.055 4.864 127 HZ3 LYS 12 HZ3 LYS 12 36.301 -2.346 4.181 128 H GLY 13 HN GLY 13 36.327 -6.578 9.349 129 HA2 GLY 13 HA2 GLY 13 34.246 -5.901 7.697 130 HA3 GLY 13 HA1 GLY 13 34.787 -7.465 7.095 131 HA PRO 14 HA PRO 14 32.464 -7.345 6.822 132 HB2 PRO 14 HB2 PRO 14 29.813 -7.290 7.370 133 HB3 PRO 14 HB1 PRO 14 30.712 -8.809 7.193 134 HG2 PRO 14 HG2 PRO 14 29.785 -7.435 9.655 135 HG3 PRO 14 HG1 PRO 14 29.886 -9.166 9.294 136 HD2 PRO 14 HD2 PRO 14 31.747 -7.746 10.812 137 HD3 PRO 14 HD1 PRO 14 32.052 -9.311 10.030 138 H MET 15 HN MET 15 32.188 -5.618 9.755 139 HA MET 15 HA MET 15 31.040 -3.261 8.433 140 HB2 MET 15 HB2 MET 15 31.089 -4.229 11.214 141 HB3 MET 15 HB1 MET 15 31.330 -2.491 11.021 142 HG2 MET 15 HG2 MET 15 29.287 -2.281 9.753 143 HG3 MET 15 HG1 MET 15 29.085 -4.033 9.701 144 HE1 MET 15 HE1 MET 15 28.281 -5.492 11.458 145 HE2 MET 15 HE2 MET 15 26.939 -4.559 10.802 146 HE3 MET 15 HE3 MET 15 27.026 -4.865 12.535 147 HA PRO 16 HA PRO 16 33.273 -4.936 10.906 148 HB2 PRO 16 HB2 PRO 16 35.435 -4.729 12.472 149 HB3 PRO 16 HB1 PRO 16 35.562 -5.267 10.786 150 HG2 PRO 16 HG2 PRO 16 36.276 -2.666 11.997 151 HG3 PRO 16 HG1 PRO 16 36.997 -3.510 10.620 152 HD2 PRO 16 HD2 PRO 16 35.111 -1.385 10.504 153 HD3 PRO 16 HD1 PRO 16 35.669 -2.386 9.147 154 H PHE 17 HN PHE 17 32.413 -5.232 12.943 155 HA PHE 17 HA PHE 17 30.801 -3.775 14.303 156 HB2 PHE 17 HB2 PHE 17 31.267 -5.717 15.443 157 HB3 PHE 17 HB1 PHE 17 33.010 -5.445 15.413 158 HD1 PHE 17 HD2 PHE 17 30.111 -3.346 16.542 159 HD2 PHE 17 HD1 PHE 17 33.822 -5.237 17.596 160 HE1 PHE 17 HE2 PHE 17 29.989 -2.328 18.801 161 HE2 PHE 17 HE1 PHE 17 33.699 -4.220 19.853 162 HZ PHE 17 HZ PHE 17 31.783 -2.765 20.456 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 20.206 11.211 17.724 2 H2 LYS 1 HT2 LYS 1 21.240 9.865 17.683 3 H3 LYS 1 HT3 LYS 1 21.361 10.994 18.947 4 HA LYS 1 HA LYS 1 19.212 10.379 19.788 5 HB2 LYS 1 HB2 LYS 1 18.661 9.657 17.228 6 HB3 LYS 1 HB1 LYS 1 18.977 8.073 17.940 7 HG2 LYS 1 HG2 LYS 1 17.373 8.653 19.785 8 HG3 LYS 1 HG1 LYS 1 16.975 10.132 18.910 9 HD2 LYS 1 HD2 LYS 1 16.112 8.897 17.042 10 HD3 LYS 1 HD1 LYS 1 16.749 7.378 17.674 11 HE2 LYS 1 HE2 LYS 1 14.765 9.013 19.253 12 HE3 LYS 1 HE1 LYS 1 14.231 7.857 18.032 13 HZ1 LYS 1 HZ1 LYS 1 15.977 7.240 20.354 14 HZ2 LYS 1 HZ2 LYS 1 15.466 6.127 19.177 15 HZ3 LYS 1 HZ3 LYS 1 14.333 6.843 20.220 16 H PHE 2 HN PHE 2 18.783 7.521 19.941 17 HA PHE 2 HA PHE 2 21.174 6.822 21.494 18 HB2 PHE 2 HB2 PHE 2 18.922 6.699 22.563 19 HB3 PHE 2 HB1 PHE 2 18.483 5.440 21.407 20 HD1 PHE 2 HD1 PHE 2 21.137 6.308 23.906 21 HD2 PHE 2 HD2 PHE 2 18.950 3.198 21.906 22 HE1 PHE 2 HE1 PHE 2 22.247 4.611 25.332 23 HE2 PHE 2 HE2 PHE 2 20.060 1.500 23.332 24 HZ PHE 2 HZ PHE 2 21.709 2.207 25.046 25 H ARG 3 HN ARG 3 21.464 6.722 18.722 26 HA ARG 3 HA ARG 3 21.158 4.850 17.008 27 HB2 ARG 3 HB2 ARG 3 23.626 4.546 16.678 28 HB3 ARG 3 HB1 ARG 3 23.108 6.226 16.811 29 HG2 ARG 3 HG2 ARG 3 24.404 6.542 18.621 30 HG3 ARG 3 HG1 ARG 3 23.661 5.169 19.440 31 HD2 ARG 3 HD2 ARG 3 25.179 3.644 18.165 32 HD3 ARG 3 HD1 ARG 3 25.967 5.059 17.474 33 HE ARG 3 HE ARG 3 27.047 5.390 19.508 34 HH11 ARG 3 HH21 ARG 3 24.436 3.139 19.812 35 HH12 ARG 3 HH22 ARG 3 24.832 2.687 21.438 36 HH21 ARG 3 HH11 ARG 3 27.569 4.807 21.641 37 HH22 ARG 3 HH12 ARG 3 26.605 3.632 22.473 38 H ARG 4 HN ARG 4 20.031 3.070 17.930 39 HA ARG 4 HA ARG 4 20.419 1.264 19.777 40 HB2 ARG 4 HB2 ARG 4 20.229 0.404 16.885 41 HB3 ARG 4 HB1 ARG 4 19.713 -0.519 18.298 42 HG2 ARG 4 HG2 ARG 4 18.459 1.976 18.571 43 HG3 ARG 4 HG1 ARG 4 18.297 1.571 16.862 44 HD2 ARG 4 HD2 ARG 4 17.370 -0.627 17.458 45 HD3 ARG 4 HD1 ARG 4 17.555 -0.251 19.169 46 HE ARG 4 HE ARG 4 15.991 1.742 17.852 47 HH11 ARG 4 HH21 ARG 4 15.948 -1.499 19.065 48 HH12 ARG 4 HH22 ARG 4 14.246 -1.504 19.384 49 HH21 ARG 4 HH11 ARG 4 13.759 1.744 18.269 50 HH22 ARG 4 HH12 ARG 4 13.005 0.333 18.934 51 H GLN 5 HN GLN 5 22.051 0.242 20.692 52 HA GLN 5 HA GLN 5 24.620 0.200 20.459 53 HB2 GLN 5 HB2 GLN 5 23.331 -2.522 20.508 54 HB3 GLN 5 HB1 GLN 5 24.791 -1.986 21.340 55 HG2 GLN 5 HG2 GLN 5 23.445 -1.637 23.125 56 HG3 GLN 5 HG1 GLN 5 22.890 -0.205 22.261 57 HE21 GLN 5 HE21 GLN 5 21.170 -1.024 20.376 58 HE22 GLN 5 HE22 GLN 5 19.930 -1.997 21.007 59 H ARG 6 HN ARG 6 22.726 -1.925 18.319 60 HA ARG 6 HA ARG 6 25.094 -2.246 16.594 61 HB2 ARG 6 HB2 ARG 6 22.524 -3.812 16.455 62 HB3 ARG 6 HB1 ARG 6 24.095 -4.234 15.773 63 HG2 ARG 6 HG2 ARG 6 23.411 -4.045 18.721 64 HG3 ARG 6 HG1 ARG 6 23.730 -5.523 17.814 65 HD2 ARG 6 HD2 ARG 6 25.995 -4.316 17.220 66 HD3 ARG 6 HD1 ARG 6 25.641 -3.374 18.665 67 HE ARG 6 HE ARG 6 26.074 -5.269 19.952 68 HH11 ARG 6 HH21 ARG 6 25.749 -6.061 16.599 69 HH12 ARG 6 HH22 ARG 6 26.318 -7.686 16.787 70 HH21 ARG 6 HH11 ARG 6 26.825 -7.397 20.204 71 HH22 ARG 6 HH12 ARG 6 26.927 -8.442 18.828 72 HA PRO 7 HA PRO 7 22.443 0.498 14.025 73 HB2 PRO 7 HB2 PRO 7 24.422 1.796 12.706 74 HB3 PRO 7 HB1 PRO 7 23.931 2.232 14.355 75 HG2 PRO 7 HG2 PRO 7 26.303 0.721 13.423 76 HG3 PRO 7 HG1 PRO 7 26.131 1.828 14.793 77 HD2 PRO 7 HD2 PRO 7 26.119 -0.965 14.959 78 HD3 PRO 7 HD1 PRO 7 25.528 0.144 16.213 79 H ARG 8 HN ARG 8 21.496 -0.495 12.364 80 HA ARG 8 HA ARG 8 21.941 -2.562 10.867 81 HB2 ARG 8 HB2 ARG 8 21.247 -1.027 8.766 82 HB3 ARG 8 HB1 ARG 8 20.113 -1.530 10.016 83 HG2 ARG 8 HG2 ARG 8 19.925 0.885 9.600 84 HG3 ARG 8 HG1 ARG 8 20.521 0.594 11.232 85 HD2 ARG 8 HD2 ARG 8 22.723 1.221 10.663 86 HD3 ARG 8 HD1 ARG 8 22.432 1.006 8.939 87 HE ARG 8 HE ARG 8 20.778 3.063 10.082 88 HH11 ARG 8 HH21 ARG 8 23.916 2.270 8.855 89 HH12 ARG 8 HH22 ARG 8 24.283 3.890 8.361 90 HH21 ARG 8 HH11 ARG 8 21.250 5.187 9.432 91 HH22 ARG 8 HH12 ARG 8 22.774 5.541 8.688 92 H LEU 9 HN LEU 9 23.247 -3.407 9.321 93 HA LEU 9 HA LEU 9 25.646 -1.849 8.631 94 HB2 LEU 9 HB2 LEU 9 25.128 -4.828 8.406 95 HB3 LEU 9 HB1 LEU 9 26.648 -4.022 8.043 96 HG LEU 9 HG LEU 9 26.769 -4.994 10.274 97 HD11 LEU 9 HD11 LEU 9 27.609 -2.561 9.697 98 HD12 LEU 9 HD12 LEU 9 27.670 -3.152 11.358 99 HD13 LEU 9 HD13 LEU 9 26.363 -2.082 10.851 100 HD21 LEU 9 HD21 LEU 9 24.668 -3.184 11.368 101 HD22 LEU 9 HD22 LEU 9 25.156 -4.792 11.898 102 HD23 LEU 9 HD23 LEU 9 24.115 -4.611 10.488 103 H SER 10 HN SER 10 23.484 -1.015 7.267 104 HA SER 10 HA SER 10 22.343 -1.784 5.095 105 HB2 SER 10 HB2 SER 10 24.293 0.519 5.100 106 HB3 SER 10 HB1 SER 10 23.101 0.241 3.834 107 HG SER 10 HG SER 10 22.404 0.352 6.573 108 H HIS 11 HN HIS 11 25.820 -1.028 4.752 109 HA HIS 11 HA HIS 11 25.914 -2.811 2.411 110 HB2 HIS 11 HB2 HIS 11 28.301 -1.682 2.307 111 HB3 HIS 11 HB1 HIS 11 26.873 -0.820 1.735 112 HD2 HIS 11 HD2 HIS 11 29.593 -0.459 4.456 113 HE1 HIS 11 HE1 HIS 11 26.652 2.457 5.278 114 HE2 HIS 11 HE2 HIS 11 28.986 1.651 5.871 115 H LYS 12 HN LYS 12 25.825 -4.690 3.811 116 HA LYS 12 HA LYS 12 27.074 -5.717 5.818 117 HB2 LYS 12 HB2 LYS 12 27.116 -6.845 3.033 118 HB3 LYS 12 HB1 LYS 12 27.782 -7.744 4.397 119 HG2 LYS 12 HG2 LYS 12 25.063 -6.538 4.706 120 HG3 LYS 12 HG1 LYS 12 25.220 -7.988 3.713 121 HD2 LYS 12 HD2 LYS 12 25.903 -9.306 5.498 122 HD3 LYS 12 HD1 LYS 12 26.556 -7.934 6.395 123 HE2 LYS 12 HE2 LYS 12 24.336 -8.987 7.234 124 HE3 LYS 12 HE1 LYS 12 24.424 -7.230 7.111 125 HZ1 LYS 12 HZ1 LYS 12 23.632 -7.995 4.635 126 HZ2 LYS 12 HZ2 LYS 12 22.608 -7.418 5.862 127 HZ3 LYS 12 HZ3 LYS 12 22.809 -9.090 5.636 128 H GLY 13 HN GLY 13 28.858 -4.521 6.552 129 HA2 GLY 13 HA2 GLY 13 31.189 -3.864 5.260 130 HA3 GLY 13 HA1 GLY 13 31.118 -4.288 6.965 131 HA PRO 14 HA PRO 14 29.918 -6.307 7.702 132 HB2 PRO 14 HB2 PRO 14 30.752 -8.243 9.403 133 HB3 PRO 14 HB1 PRO 14 29.830 -8.605 7.931 134 HG2 PRO 14 HG2 PRO 14 32.735 -8.898 8.464 135 HG3 PRO 14 HG1 PRO 14 31.652 -9.913 7.498 136 HD2 PRO 14 HD2 PRO 14 33.404 -8.005 6.457 137 HD3 PRO 14 HD1 PRO 14 31.997 -8.672 5.602 138 H MET 15 HN MET 15 33.199 -5.693 7.668 139 HA MET 15 HA MET 15 33.297 -4.829 10.475 140 HB2 MET 15 HB2 MET 15 35.787 -4.300 9.420 141 HB3 MET 15 HB1 MET 15 35.346 -5.770 10.286 142 HG2 MET 15 HG2 MET 15 36.416 -6.271 8.107 143 HG3 MET 15 HG1 MET 15 34.759 -6.867 8.168 144 HE1 MET 15 HE1 MET 15 36.532 -3.328 5.949 145 HE2 MET 15 HE2 MET 15 37.100 -4.145 7.403 146 HE3 MET 15 HE3 MET 15 35.847 -2.914 7.527 147 HA PRO 16 HA PRO 16 34.963 -3.491 11.436 148 HB2 PRO 16 HB2 PRO 16 34.819 -1.278 12.982 149 HB3 PRO 16 HB1 PRO 16 36.033 -1.456 11.701 150 HG2 PRO 16 HG2 PRO 16 33.516 0.118 11.719 151 HG3 PRO 16 HG1 PRO 16 35.079 0.490 10.975 152 HD2 PRO 16 HD2 PRO 16 32.862 -0.520 9.611 153 HD3 PRO 16 HD1 PRO 16 34.539 -0.589 9.028 154 H PHE 17 HN PHE 17 34.266 -3.354 13.854 155 HA PHE 17 HA PHE 17 32.270 -4.743 14.667 156 HB2 PHE 17 HB2 PHE 17 33.271 -2.190 15.742 157 HB3 PHE 17 HB1 PHE 17 31.708 -2.709 16.372 158 HD1 PHE 17 HD1 PHE 17 31.501 -5.140 17.208 159 HD2 PHE 17 HD2 PHE 17 35.262 -3.184 16.518 160 HE1 PHE 17 HE1 PHE 17 32.634 -6.812 18.647 161 HE2 PHE 17 HE2 PHE 17 36.396 -4.856 17.957 162 HZ PHE 17 HZ PHE 17 35.082 -6.670 19.022 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 7.816 -9.626 10.142 2 H2 LYS 1 HT2 LYS 1 8.934 -10.574 11.000 3 H3 LYS 1 HT3 LYS 1 8.716 -10.814 9.332 4 HA LYS 1 HA LYS 1 10.337 -9.390 8.915 5 HB2 LYS 1 HB2 LYS 1 8.269 -7.835 9.005 6 HB3 LYS 1 HB1 LYS 1 8.912 -7.300 10.559 7 HG2 LYS 1 HG2 LYS 1 11.045 -6.701 9.479 8 HG3 LYS 1 HG1 LYS 1 10.411 -7.239 7.923 9 HD2 LYS 1 HD2 LYS 1 9.419 -5.247 7.603 10 HD3 LYS 1 HD1 LYS 1 8.531 -5.423 9.118 11 HE2 LYS 1 HE2 LYS 1 10.415 -4.508 10.374 12 HE3 LYS 1 HE1 LYS 1 11.385 -4.420 8.903 13 HZ1 LYS 1 HZ1 LYS 1 8.822 -3.118 8.707 14 HZ2 LYS 1 HZ2 LYS 1 10.361 -2.565 8.245 15 HZ3 LYS 1 HZ3 LYS 1 9.853 -2.423 9.861 16 H PHE 2 HN PHE 2 12.198 -8.269 9.815 17 HA PHE 2 HA PHE 2 12.771 -9.181 12.546 18 HB2 PHE 2 HB2 PHE 2 14.261 -9.227 10.206 19 HB3 PHE 2 HB1 PHE 2 14.959 -7.888 11.116 20 HD1 PHE 2 HD1 PHE 2 13.888 -11.455 11.473 21 HD2 PHE 2 HD2 PHE 2 16.434 -8.304 12.901 22 HE1 PHE 2 HE1 PHE 2 15.051 -13.067 12.955 23 HE2 PHE 2 HE2 PHE 2 17.598 -9.917 14.382 24 HZ PHE 2 HZ PHE 2 16.907 -12.298 14.410 25 H ARG 3 HN ARG 3 12.546 -7.800 14.170 26 HA ARG 3 HA ARG 3 12.717 -4.905 13.621 27 HB2 ARG 3 HB2 ARG 3 10.597 -5.607 14.591 28 HB3 ARG 3 HB1 ARG 3 11.441 -6.408 15.917 29 HG2 ARG 3 HG2 ARG 3 12.247 -3.610 15.563 30 HG3 ARG 3 HG1 ARG 3 10.537 -3.794 15.953 31 HD2 ARG 3 HD2 ARG 3 11.026 -5.006 17.953 32 HD3 ARG 3 HD1 ARG 3 12.715 -5.213 17.497 33 HE ARG 3 HE ARG 3 11.877 -2.448 17.779 34 HH11 ARG 3 HH21 ARG 3 13.153 -5.288 19.290 35 HH12 ARG 3 HH22 ARG 3 13.922 -4.424 20.579 36 HH21 ARG 3 HH11 ARG 3 12.883 -1.309 19.466 37 HH22 ARG 3 HH12 ARG 3 13.769 -2.172 20.679 38 H ARG 4 HN ARG 4 13.872 -7.482 15.721 39 HA ARG 4 HA ARG 4 15.217 -6.544 17.753 40 HB2 ARG 4 HB2 ARG 4 15.514 -8.818 16.660 41 HB3 ARG 4 HB1 ARG 4 16.791 -8.080 15.694 42 HG2 ARG 4 HG2 ARG 4 18.123 -8.687 17.444 43 HG3 ARG 4 HG1 ARG 4 17.486 -7.218 18.182 44 HD2 ARG 4 HD2 ARG 4 17.239 -9.071 19.746 45 HD3 ARG 4 HD1 ARG 4 15.647 -8.559 19.191 46 HE ARG 4 HE ARG 4 16.578 -10.625 17.507 47 HH11 ARG 4 HH21 ARG 4 15.534 -10.033 20.753 48 HH12 ARG 4 HH22 ARG 4 14.915 -11.634 20.992 49 HH21 ARG 4 HH11 ARG 4 15.769 -12.725 17.813 50 HH22 ARG 4 HH12 ARG 4 15.048 -13.157 19.328 51 H GLN 5 HN GLN 5 15.661 -4.350 17.706 52 HA GLN 5 HA GLN 5 16.734 -2.551 16.197 53 HB2 GLN 5 HB2 GLN 5 18.231 -3.163 18.743 54 HB3 GLN 5 HB1 GLN 5 17.956 -1.588 17.996 55 HG2 GLN 5 HG2 GLN 5 15.488 -1.939 18.334 56 HG3 GLN 5 HG1 GLN 5 15.871 -3.396 19.248 57 HE21 GLN 5 HE21 GLN 5 18.173 -2.468 20.670 58 HE22 GLN 5 HE22 GLN 5 17.683 -1.241 21.736 59 H ARG 6 HN ARG 6 18.857 -5.083 17.534 60 HA ARG 6 HA ARG 6 20.920 -4.346 15.566 61 HB2 ARG 6 HB2 ARG 6 21.060 -5.967 18.108 62 HB3 ARG 6 HB1 ARG 6 22.416 -5.728 17.005 63 HG2 ARG 6 HG2 ARG 6 22.167 -3.264 17.286 64 HG3 ARG 6 HG1 ARG 6 20.892 -3.554 18.470 65 HD2 ARG 6 HD2 ARG 6 22.937 -3.221 19.695 66 HD3 ARG 6 HD1 ARG 6 22.543 -4.935 19.785 67 HE ARG 6 HE ARG 6 24.262 -4.375 17.565 68 HH11 ARG 6 HH21 ARG 6 24.130 -4.765 21.000 69 HH12 ARG 6 HH22 ARG 6 25.775 -5.290 21.143 70 HH21 ARG 6 HH11 ARG 6 26.419 -5.061 17.743 71 HH22 ARG 6 HH12 ARG 6 27.070 -5.457 19.298 72 HA PRO 7 HA PRO 7 19.409 -8.312 13.818 73 HB2 PRO 7 HB2 PRO 7 20.014 -7.824 11.218 74 HB3 PRO 7 HB1 PRO 7 18.564 -7.166 12.001 75 HG2 PRO 7 HG2 PRO 7 21.118 -5.829 11.319 76 HG3 PRO 7 HG1 PRO 7 19.469 -5.186 11.334 77 HD2 PRO 7 HD2 PRO 7 21.380 -4.790 13.339 78 HD3 PRO 7 HD1 PRO 7 19.632 -4.532 13.518 79 H ARG 8 HN ARG 8 20.607 -9.776 12.006 80 HA ARG 8 HA ARG 8 23.346 -10.116 13.021 81 HB2 ARG 8 HB2 ARG 8 21.800 -12.065 11.315 82 HB3 ARG 8 HB1 ARG 8 23.196 -12.386 12.343 83 HG2 ARG 8 HG2 ARG 8 21.713 -12.982 13.940 84 HG3 ARG 8 HG1 ARG 8 21.353 -11.262 14.094 85 HD2 ARG 8 HD2 ARG 8 19.299 -12.606 13.730 86 HD3 ARG 8 HD1 ARG 8 19.573 -11.453 12.427 87 HE ARG 8 HE ARG 8 20.777 -13.916 11.739 88 HH11 ARG 8 HH21 ARG 8 17.679 -12.455 12.241 89 HH12 ARG 8 HH22 ARG 8 16.861 -13.475 11.105 90 HH21 ARG 8 HH11 ARG 8 19.712 -15.252 10.244 91 HH22 ARG 8 HH12 ARG 8 18.011 -15.060 9.975 92 H LEU 9 HN LEU 9 22.829 -8.036 11.156 93 HA LEU 9 HA LEU 9 23.042 -8.028 8.582 94 HB2 LEU 9 HB2 LEU 9 25.167 -6.579 8.725 95 HB3 LEU 9 HB1 LEU 9 23.739 -6.046 9.613 96 HG LEU 9 HG LEU 9 25.473 -7.883 11.126 97 HD11 LEU 9 HD11 LEU 9 27.292 -6.755 10.074 98 HD12 LEU 9 HD12 LEU 9 27.076 -5.947 11.627 99 HD13 LEU 9 HD13 LEU 9 26.466 -5.198 10.151 100 HD21 LEU 9 HD21 LEU 9 24.438 -5.100 11.747 101 HD22 LEU 9 HD22 LEU 9 24.985 -6.312 12.905 102 HD23 LEU 9 HD23 LEU 9 23.497 -6.571 11.993 103 H SER 10 HN SER 10 24.100 -8.892 6.877 104 HA SER 10 HA SER 10 26.220 -10.855 7.465 105 HB2 SER 10 HB2 SER 10 23.952 -10.807 5.660 106 HB3 SER 10 HB1 SER 10 25.450 -11.127 4.791 107 HG SER 10 HG SER 10 25.257 -12.447 7.182 108 H HIS 11 HN HIS 11 25.743 -7.767 6.238 109 HA HIS 11 HA HIS 11 27.072 -7.066 4.140 110 HB2 HIS 11 HB2 HIS 11 26.962 -5.946 6.763 111 HB3 HIS 11 HB1 HIS 11 28.575 -5.680 6.101 112 HD2 HIS 11 HD2 HIS 11 28.662 -4.018 3.790 113 HE1 HIS 11 HE1 HIS 11 24.556 -3.033 3.807 114 HE2 HIS 11 HE2 HIS 11 26.806 -2.499 2.756 115 H LYS 12 HN LYS 12 28.776 -7.607 3.021 116 HA LYS 12 HA LYS 12 30.532 -9.477 3.075 117 HB2 LYS 12 HB2 LYS 12 30.618 -6.866 2.004 118 HB3 LYS 12 HB1 LYS 12 32.215 -7.182 2.678 119 HG2 LYS 12 HG2 LYS 12 30.754 -9.078 0.814 120 HG3 LYS 12 HG1 LYS 12 31.984 -7.924 0.298 121 HD2 LYS 12 HD2 LYS 12 33.640 -9.293 0.961 122 HD3 LYS 12 HD1 LYS 12 32.935 -9.438 2.571 123 HE2 LYS 12 HE2 LYS 12 33.052 -11.643 1.511 124 HE3 LYS 12 HE1 LYS 12 31.369 -11.160 1.708 125 HZ1 LYS 12 HZ1 LYS 12 32.834 -10.580 -0.785 126 HZ2 LYS 12 HZ2 LYS 12 31.156 -10.679 -0.534 127 HZ3 LYS 12 HZ3 LYS 12 32.102 -12.090 -0.539 128 H GLY 13 HN GLY 13 31.855 -6.528 4.568 129 HA2 GLY 13 HA2 GLY 13 33.995 -7.557 5.867 130 HA3 GLY 13 HA1 GLY 13 33.035 -6.255 6.555 131 HA PRO 14 HA PRO 14 30.691 -6.295 6.888 132 HB2 PRO 14 HB2 PRO 14 29.209 -5.798 9.101 133 HB3 PRO 14 HB1 PRO 14 28.806 -7.097 7.962 134 HG2 PRO 14 HG2 PRO 14 30.087 -7.251 10.631 135 HG3 PRO 14 HG1 PRO 14 28.974 -8.378 9.842 136 HD2 PRO 14 HD2 PRO 14 31.752 -8.695 9.994 137 HD3 PRO 14 HD1 PRO 14 30.680 -9.545 8.861 138 H MET 15 HN MET 15 33.230 -6.551 8.819 139 HA MET 15 HA MET 15 33.727 -4.825 10.666 140 HB2 MET 15 HB2 MET 15 35.228 -5.364 8.180 141 HB3 MET 15 HB1 MET 15 35.766 -3.984 9.140 142 HG2 MET 15 HG2 MET 15 36.167 -5.324 11.051 143 HG3 MET 15 HG1 MET 15 35.221 -6.668 10.411 144 HE1 MET 15 HE1 MET 15 37.558 -7.089 11.737 145 HE2 MET 15 HE2 MET 15 38.914 -6.101 11.201 146 HE3 MET 15 HE3 MET 15 38.875 -7.819 10.808 147 HA PRO 16 HA PRO 16 35.215 -3.178 11.317 148 HB2 PRO 16 HB2 PRO 16 34.895 -0.991 12.890 149 HB3 PRO 16 HB1 PRO 16 35.930 -0.991 11.449 150 HG2 PRO 16 HG2 PRO 16 33.209 0.131 11.824 151 HG3 PRO 16 HG1 PRO 16 34.565 0.741 10.861 152 HD2 PRO 16 HD2 PRO 16 32.386 -0.650 9.826 153 HD3 PRO 16 HD1 PRO 16 33.958 -0.479 9.019 154 H PHE 17 HN PHE 17 31.926 -2.970 11.159 155 HA PHE 17 HA PHE 17 30.472 -2.823 13.265 156 HB2 PHE 17 HB2 PHE 17 29.399 -4.141 11.741 157 HB3 PHE 17 HB1 PHE 17 30.798 -5.186 11.493 158 HD1 PHE 17 HD2 PHE 17 28.064 -4.352 13.880 159 HD2 PHE 17 HD1 PHE 17 31.089 -7.185 12.753 160 HE1 PHE 17 HE2 PHE 17 27.131 -5.989 15.492 161 HE2 PHE 17 HE1 PHE 17 30.157 -8.822 14.366 162 HZ PHE 17 HZ PHE 17 28.179 -8.224 15.736 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 29.646 15.011 -0.426 2 H2 LYS 1 HT2 LYS 1 31.159 14.540 0.185 3 H3 LYS 1 HT3 LYS 1 29.733 13.994 0.928 4 HA LYS 1 HA LYS 1 31.123 12.965 -1.373 5 HB2 LYS 1 HB2 LYS 1 29.053 11.933 0.587 6 HB3 LYS 1 HB1 LYS 1 29.760 10.945 -0.693 7 HG2 LYS 1 HG2 LYS 1 31.633 10.609 0.509 8 HG3 LYS 1 HG1 LYS 1 31.833 12.342 0.774 9 HD2 LYS 1 HD2 LYS 1 30.200 12.245 2.626 10 HD3 LYS 1 HD1 LYS 1 30.021 10.508 2.372 11 HE2 LYS 1 HE2 LYS 1 32.485 10.256 2.782 12 HE3 LYS 1 HE1 LYS 1 32.545 11.969 3.197 13 HZ1 LYS 1 HZ1 LYS 1 31.658 11.581 5.185 14 HZ2 LYS 1 HZ2 LYS 1 32.001 9.939 4.916 15 HZ3 LYS 1 HZ3 LYS 1 30.459 10.556 4.562 16 H PHE 2 HN PHE 2 30.093 12.057 -3.196 17 HA PHE 2 HA PHE 2 28.605 13.419 -4.857 18 HB2 PHE 2 HB2 PHE 2 27.373 10.806 -4.815 19 HB3 PHE 2 HB1 PHE 2 28.476 11.506 -6.000 20 HD1 PHE 2 HD2 PHE 2 30.991 11.578 -5.381 21 HD2 PHE 2 HD1 PHE 2 28.112 9.105 -3.371 22 HE1 PHE 2 HE2 PHE 2 32.822 10.137 -4.530 23 HE2 PHE 2 HE1 PHE 2 29.942 7.665 -2.520 24 HZ PHE 2 HZ PHE 2 32.298 8.181 -3.100 25 H ARG 3 HN ARG 3 27.150 11.616 -2.188 26 HA ARG 3 HA ARG 3 25.246 13.154 -1.229 27 HB2 ARG 3 HB2 ARG 3 23.123 12.592 -2.546 28 HB3 ARG 3 HB1 ARG 3 24.176 13.796 -3.268 29 HG2 ARG 3 HG2 ARG 3 24.414 12.503 -5.113 30 HG3 ARG 3 HG1 ARG 3 25.003 11.164 -4.127 31 HD2 ARG 3 HD2 ARG 3 22.079 11.846 -4.513 32 HD3 ARG 3 HD1 ARG 3 22.939 10.606 -5.420 33 HE ARG 3 HE ARG 3 22.094 10.451 -2.640 34 HH11 ARG 3 HH21 ARG 3 24.118 9.247 -5.173 35 HH12 ARG 3 HH22 ARG 3 24.320 7.683 -4.458 36 HH21 ARG 3 HH11 ARG 3 22.345 8.399 -1.698 37 HH22 ARG 3 HH12 ARG 3 23.316 7.202 -2.490 38 H ARG 4 HN ARG 4 26.626 10.353 -1.553 39 HA ARG 4 HA ARG 4 25.266 8.135 -1.330 40 HB2 ARG 4 HB2 ARG 4 27.639 8.686 -0.427 41 HB3 ARG 4 HB1 ARG 4 26.826 8.846 1.130 42 HG2 ARG 4 HG2 ARG 4 27.281 6.588 1.201 43 HG3 ARG 4 HG1 ARG 4 25.732 6.528 0.360 44 HD2 ARG 4 HD2 ARG 4 26.979 6.599 -1.815 45 HD3 ARG 4 HD1 ARG 4 28.484 6.482 -0.907 46 HE ARG 4 HE ARG 4 26.834 4.366 -0.092 47 HH11 ARG 4 HH21 ARG 4 28.468 5.530 -2.912 48 HH12 ARG 4 HH22 ARG 4 28.707 3.955 -3.593 49 HH21 ARG 4 HH11 ARG 4 27.143 2.298 -0.979 50 HH22 ARG 4 HH12 ARG 4 27.957 2.126 -2.498 51 H GLN 5 HN GLN 5 23.411 7.417 -0.496 52 HA GLN 5 HA GLN 5 22.177 8.927 1.711 53 HB2 GLN 5 HB2 GLN 5 20.085 7.821 1.021 54 HB3 GLN 5 HB1 GLN 5 20.825 8.691 -0.323 55 HG2 GLN 5 HG2 GLN 5 20.693 6.762 -1.485 56 HG3 GLN 5 HG1 GLN 5 21.988 6.164 -0.448 57 HE21 GLN 5 HE21 GLN 5 21.451 4.173 0.440 58 HE22 GLN 5 HE22 GLN 5 19.890 3.706 0.915 59 H ARG 6 HN ARG 6 23.729 5.992 0.979 60 HA ARG 6 HA ARG 6 24.523 4.467 2.606 61 HB2 ARG 6 HB2 ARG 6 23.373 5.934 4.398 62 HB3 ARG 6 HB1 ARG 6 22.020 4.811 4.227 63 HG2 ARG 6 HG2 ARG 6 24.008 3.022 4.420 64 HG3 ARG 6 HG1 ARG 6 24.744 4.341 5.330 65 HD2 ARG 6 HD2 ARG 6 22.652 4.490 6.699 66 HD3 ARG 6 HD1 ARG 6 22.047 3.066 5.859 67 HE ARG 6 HE ARG 6 24.058 3.119 7.935 68 HH11 ARG 6 HH21 ARG 6 22.797 1.457 5.173 69 HH12 ARG 6 HH22 ARG 6 23.399 -0.093 5.659 70 HH21 ARG 6 HH11 ARG 6 24.848 1.089 8.579 71 HH22 ARG 6 HH12 ARG 6 24.560 -0.300 7.587 72 HA PRO 7 HA PRO 7 21.220 2.055 0.328 73 HB2 PRO 7 HB2 PRO 7 22.847 1.002 -1.606 74 HB3 PRO 7 HB1 PRO 7 21.990 2.544 -1.781 75 HG2 PRO 7 HG2 PRO 7 24.839 2.025 -1.153 76 HG3 PRO 7 HG1 PRO 7 24.106 3.328 -2.099 77 HD2 PRO 7 HD2 PRO 7 24.994 3.604 0.507 78 HD3 PRO 7 HD1 PRO 7 23.777 4.651 -0.251 79 H ARG 8 HN ARG 8 21.866 -0.416 -0.635 80 HA ARG 8 HA ARG 8 22.869 -1.765 1.776 81 HB2 ARG 8 HB2 ARG 8 21.866 -3.805 0.442 82 HB3 ARG 8 HB1 ARG 8 20.801 -2.694 1.299 83 HG2 ARG 8 HG2 ARG 8 20.018 -3.162 -1.019 84 HG3 ARG 8 HG1 ARG 8 20.368 -1.454 -0.759 85 HD2 ARG 8 HD2 ARG 8 22.420 -1.584 -1.945 86 HD3 ARG 8 HD1 ARG 8 22.440 -3.344 -1.879 87 HE ARG 8 HE ARG 8 21.062 -1.719 -3.815 88 HH11 ARG 8 HH21 ARG 8 21.080 -4.713 -2.078 89 HH12 ARG 8 HH22 ARG 8 20.156 -5.567 -3.267 90 HH21 ARG 8 HH11 ARG 8 19.843 -2.831 -5.375 91 HH22 ARG 8 HH12 ARG 8 19.454 -4.502 -5.134 92 H LEU 9 HN LEU 9 24.518 -0.500 -0.377 93 HA LEU 9 HA LEU 9 25.840 -1.712 -2.232 94 HB2 LEU 9 HB2 LEU 9 28.054 -1.135 -1.134 95 HB3 LEU 9 HB1 LEU 9 26.882 0.179 -1.242 96 HG LEU 9 HG LEU 9 26.508 -1.369 1.192 97 HD11 LEU 9 HD11 LEU 9 29.228 -0.155 0.642 98 HD12 LEU 9 HD12 LEU 9 28.871 -1.808 1.143 99 HD13 LEU 9 HD13 LEU 9 28.629 -0.473 2.269 100 HD21 LEU 9 HD21 LEU 9 27.245 1.528 0.662 101 HD22 LEU 9 HD22 LEU 9 26.634 0.887 2.186 102 HD23 LEU 9 HD23 LEU 9 25.603 0.891 0.755 103 H SER 10 HN SER 10 25.545 -3.895 -2.449 104 HA SER 10 HA SER 10 25.603 -6.087 -1.115 105 HB2 SER 10 HB2 SER 10 26.670 -7.229 -2.835 106 HB3 SER 10 HB1 SER 10 26.164 -5.736 -3.623 107 HG SER 10 HG SER 10 28.659 -6.702 -3.138 108 H HIS 11 HN HIS 11 28.815 -4.698 -1.790 109 HA HIS 11 HA HIS 11 30.642 -6.049 -0.559 110 HB2 HIS 11 HB2 HIS 11 31.471 -3.982 -1.049 111 HB3 HIS 11 HB1 HIS 11 30.078 -3.141 -0.368 112 HD2 HIS 11 HD2 HIS 11 32.730 -5.510 1.458 113 HE1 HIS 11 HE1 HIS 11 32.332 -1.908 3.625 114 HE2 HIS 11 HE2 HIS 11 33.474 -4.176 3.577 115 H LYS 12 HN LYS 12 30.191 -7.522 1.020 116 HA LYS 12 HA LYS 12 29.047 -6.549 3.555 117 HB2 LYS 12 HB2 LYS 12 28.996 -9.102 4.020 118 HB3 LYS 12 HB1 LYS 12 27.836 -8.436 2.871 119 HG2 LYS 12 HG2 LYS 12 28.949 -9.312 1.027 120 HG3 LYS 12 HG1 LYS 12 30.501 -9.371 1.863 121 HD2 LYS 12 HD2 LYS 12 28.263 -11.069 2.898 122 HD3 LYS 12 HD1 LYS 12 29.107 -11.591 1.440 123 HE2 LYS 12 HE2 LYS 12 31.142 -11.854 2.547 124 HE3 LYS 12 HE1 LYS 12 30.706 -10.721 3.827 125 HZ1 LYS 12 HZ1 LYS 12 30.179 -13.548 3.611 126 HZ2 LYS 12 HZ2 LYS 12 28.832 -12.631 4.091 127 HZ3 LYS 12 HZ3 LYS 12 30.272 -12.564 4.990 128 H GLY 13 HN GLY 13 30.852 -5.573 4.471 129 HA2 GLY 13 HA2 GLY 13 33.461 -6.440 4.564 130 HA3 GLY 13 HA1 GLY 13 32.687 -5.552 5.871 131 HA PRO 14 HA PRO 14 30.476 -6.228 6.703 132 HB2 PRO 14 HB2 PRO 14 29.660 -6.579 9.260 133 HB3 PRO 14 HB1 PRO 14 29.166 -7.669 7.950 134 HG2 PRO 14 HG2 PRO 14 31.210 -8.058 10.068 135 HG3 PRO 14 HG1 PRO 14 30.103 -9.229 9.334 136 HD2 PRO 14 HD2 PRO 14 32.796 -8.944 8.660 137 HD3 PRO 14 HD1 PRO 14 31.568 -9.730 7.645 138 H MET 15 HN MET 15 33.251 -6.677 8.693 139 HA MET 15 HA MET 15 33.580 -4.957 10.579 140 HB2 MET 15 HB2 MET 15 35.736 -4.114 9.119 141 HB3 MET 15 HB1 MET 15 35.654 -5.616 10.041 142 HG2 MET 15 HG2 MET 15 35.028 -6.879 8.112 143 HG3 MET 15 HG1 MET 15 34.708 -5.419 7.175 144 HE1 MET 15 HE1 MET 15 38.700 -7.369 8.223 145 HE2 MET 15 HE2 MET 15 37.081 -8.059 8.284 146 HE3 MET 15 HE3 MET 15 37.566 -6.862 9.481 147 HA PRO 16 HA PRO 16 34.894 -3.279 11.462 148 HB2 PRO 16 HB2 PRO 16 34.274 -1.126 12.985 149 HB3 PRO 16 HB1 PRO 16 35.503 -1.065 11.708 150 HG2 PRO 16 HG2 PRO 16 32.699 -0.079 11.685 151 HG3 PRO 16 HG1 PRO 16 34.155 0.634 10.973 152 HD2 PRO 16 HD2 PRO 16 32.269 -0.806 9.543 153 HD3 PRO 16 HD1 PRO 16 33.957 -0.587 9.037 154 H PHE 17 HN PHE 17 34.101 -3.003 13.963 155 HA PHE 17 HA PHE 17 31.452 -4.299 14.054 156 HB2 PHE 17 HB2 PHE 17 33.922 -4.491 15.743 157 HB3 PHE 17 HB1 PHE 17 32.352 -4.878 16.449 158 HD1 PHE 17 HD2 PHE 17 30.968 -6.714 15.514 159 HD2 PHE 17 HD1 PHE 17 34.932 -5.907 14.071 160 HE1 PHE 17 HE2 PHE 17 31.022 -8.938 14.420 161 HE2 PHE 17 HE1 PHE 17 34.987 -8.132 12.976 162 HZ PHE 17 HZ PHE 17 33.032 -9.648 13.151 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 43.146 3.267 -20.376 2 H2 LYS 1 HT2 LYS 1 42.598 1.855 -21.144 3 H3 LYS 1 HT3 LYS 1 43.377 1.758 -19.637 4 HA LYS 1 HA LYS 1 40.773 3.100 -20.122 5 HB2 LYS 1 HB2 LYS 1 39.944 1.139 -18.710 6 HB3 LYS 1 HB1 LYS 1 40.422 0.748 -20.362 7 HG2 LYS 1 HG2 LYS 1 42.586 0.622 -18.338 8 HG3 LYS 1 HG1 LYS 1 41.328 -0.608 -18.191 9 HD2 LYS 1 HD2 LYS 1 41.734 -1.450 -20.364 10 HD3 LYS 1 HD1 LYS 1 42.627 -0.007 -20.848 11 HE2 LYS 1 HE2 LYS 1 44.567 -0.743 -19.913 12 HE3 LYS 1 HE1 LYS 1 43.743 -1.413 -18.504 13 HZ1 LYS 1 HZ1 LYS 1 44.832 -2.938 -20.340 14 HZ2 LYS 1 HZ2 LYS 1 43.311 -2.734 -21.072 15 HZ3 LYS 1 HZ3 LYS 1 43.425 -3.400 -19.513 16 H PHE 2 HN PHE 2 39.887 4.054 -18.293 17 HA PHE 2 HA PHE 2 41.800 4.593 -16.134 18 HB2 PHE 2 HB2 PHE 2 40.718 6.593 -15.802 19 HB3 PHE 2 HB1 PHE 2 40.334 6.344 -17.505 20 HD1 PHE 2 HD1 PHE 2 39.039 6.065 -14.045 21 HD2 PHE 2 HD2 PHE 2 38.098 5.811 -18.228 22 HE1 PHE 2 HE1 PHE 2 36.620 6.034 -13.499 23 HE2 PHE 2 HE2 PHE 2 35.679 5.780 -17.682 24 HZ PHE 2 HZ PHE 2 34.940 5.890 -15.318 25 H ARG 3 HN ARG 3 39.073 2.711 -16.819 26 HA ARG 3 HA ARG 3 37.308 2.341 -15.022 27 HB2 ARG 3 HB2 ARG 3 37.317 0.112 -15.411 28 HB3 ARG 3 HB1 ARG 3 38.540 0.553 -16.590 29 HG2 ARG 3 HG2 ARG 3 39.102 -0.461 -13.770 30 HG3 ARG 3 HG1 ARG 3 39.237 -1.394 -15.248 31 HD2 ARG 3 HD2 ARG 3 41.248 -0.529 -15.759 32 HD3 ARG 3 HD1 ARG 3 40.734 1.111 -15.402 33 HE ARG 3 HE ARG 3 41.054 -0.275 -12.970 34 HH11 ARG 3 HH21 ARG 3 42.872 0.913 -15.663 35 HH12 ARG 3 HH22 ARG 3 44.315 1.190 -14.745 36 HH21 ARG 3 HH11 ARG 3 42.940 0.090 -11.757 37 HH22 ARG 3 HH12 ARG 3 44.353 0.724 -12.533 38 H ARG 4 HN ARG 4 36.905 2.345 -12.926 39 HA ARG 4 HA ARG 4 38.236 3.305 -10.898 40 HB2 ARG 4 HB2 ARG 4 36.095 1.521 -11.085 41 HB3 ARG 4 HB1 ARG 4 37.203 0.761 -9.948 42 HG2 ARG 4 HG2 ARG 4 35.874 2.129 -8.572 43 HG3 ARG 4 HG1 ARG 4 37.316 3.108 -8.820 44 HD2 ARG 4 HD2 ARG 4 35.239 4.428 -9.128 45 HD3 ARG 4 HD1 ARG 4 36.183 4.353 -10.612 46 HE ARG 4 HE ARG 4 34.415 3.224 -11.587 47 HH11 ARG 4 HH21 ARG 4 34.246 3.005 -8.138 48 HH12 ARG 4 HH22 ARG 4 32.715 2.195 -8.126 49 HH21 ARG 4 HH11 ARG 4 32.408 2.160 -11.580 50 HH22 ARG 4 HH12 ARG 4 31.674 1.718 -10.075 51 H GLN 5 HN GLN 5 40.117 3.098 -9.895 52 HA GLN 5 HA GLN 5 42.332 1.875 -10.395 53 HB2 GLN 5 HB2 GLN 5 42.576 1.324 -7.832 54 HB3 GLN 5 HB1 GLN 5 42.458 2.992 -8.390 55 HG2 GLN 5 HG2 GLN 5 40.266 3.229 -7.654 56 HG3 GLN 5 HG1 GLN 5 39.938 1.499 -7.748 57 HE21 GLN 5 HE21 GLN 5 39.546 0.803 -5.631 58 HE22 GLN 5 HE22 GLN 5 40.506 1.206 -4.290 59 H ARG 6 HN ARG 6 40.968 0.019 -7.774 60 HA ARG 6 HA ARG 6 41.597 -2.444 -9.258 61 HB2 ARG 6 HB2 ARG 6 41.731 -1.619 -6.423 62 HB3 ARG 6 HB1 ARG 6 41.158 -3.263 -6.701 63 HG2 ARG 6 HG2 ARG 6 43.147 -3.754 -8.051 64 HG3 ARG 6 HG1 ARG 6 43.708 -2.094 -7.855 65 HD2 ARG 6 HD2 ARG 6 43.739 -2.461 -5.374 66 HD3 ARG 6 HD1 ARG 6 43.345 -4.154 -5.662 67 HE ARG 6 HE ARG 6 45.553 -4.495 -6.285 68 HH11 ARG 6 HH21 ARG 6 44.754 -1.129 -6.357 69 HH12 ARG 6 HH22 ARG 6 46.376 -0.609 -6.675 70 HH21 ARG 6 HH11 ARG 6 47.681 -3.822 -6.705 71 HH22 ARG 6 HH12 ARG 6 48.033 -2.135 -6.873 72 HA PRO 7 HA PRO 7 37.327 -3.553 -9.483 73 HB2 PRO 7 HB2 PRO 7 37.417 -6.273 -9.162 74 HB3 PRO 7 HB1 PRO 7 37.923 -5.446 -10.647 75 HG2 PRO 7 HG2 PRO 7 39.575 -6.545 -8.435 76 HG3 PRO 7 HG1 PRO 7 39.875 -6.549 -10.181 77 HD2 PRO 7 HD2 PRO 7 41.091 -4.798 -8.460 78 HD3 PRO 7 HD1 PRO 7 40.775 -4.425 -10.169 79 H ARG 8 HN ARG 8 35.500 -4.349 -8.281 80 HA ARG 8 HA ARG 8 34.937 -3.622 -5.853 81 HB2 ARG 8 HB2 ARG 8 33.496 -5.584 -5.496 82 HB3 ARG 8 HB1 ARG 8 33.398 -4.999 -7.157 83 HG2 ARG 8 HG2 ARG 8 35.499 -6.787 -7.278 84 HG3 ARG 8 HG1 ARG 8 34.398 -7.565 -6.140 85 HD2 ARG 8 HD2 ARG 8 33.772 -6.638 -8.952 86 HD3 ARG 8 HD1 ARG 8 33.776 -8.293 -8.352 87 HE ARG 8 HE ARG 8 31.931 -7.052 -6.771 88 HH11 ARG 8 HH21 ARG 8 32.469 -7.288 -10.181 89 HH12 ARG 8 HH22 ARG 8 30.790 -7.171 -10.594 90 HH21 ARG 8 HH11 ARG 8 29.729 -6.897 -7.304 91 HH22 ARG 8 HH12 ARG 8 29.239 -6.949 -8.964 92 H LEU 9 HN LEU 9 36.821 -3.434 -4.550 93 HA LEU 9 HA LEU 9 37.904 -5.942 -3.456 94 HB2 LEU 9 HB2 LEU 9 39.159 -3.617 -4.282 95 HB3 LEU 9 HB1 LEU 9 39.124 -3.451 -2.528 96 HG LEU 9 HG LEU 9 40.004 -5.849 -2.421 97 HD11 LEU 9 HD11 LEU 9 39.498 -5.758 -5.162 98 HD12 LEU 9 HD12 LEU 9 40.435 -6.993 -4.323 99 HD13 LEU 9 HD13 LEU 9 41.253 -5.611 -5.052 100 HD21 LEU 9 HD21 LEU 9 41.708 -4.427 -1.867 101 HD22 LEU 9 HD22 LEU 9 41.435 -3.393 -3.270 102 HD23 LEU 9 HD23 LEU 9 42.336 -4.899 -3.445 103 H SER 10 HN SER 10 38.852 -4.833 -1.046 104 HA SER 10 HA SER 10 37.411 -5.497 0.972 105 HB2 SER 10 HB2 SER 10 39.315 -3.534 0.698 106 HB3 SER 10 HB1 SER 10 37.955 -2.653 1.388 107 HG SER 10 HG SER 10 39.501 -3.833 2.846 108 H HIS 11 HN HIS 11 35.309 -5.587 1.404 109 HA HIS 11 HA HIS 11 33.559 -3.385 0.532 110 HB2 HIS 11 HB2 HIS 11 33.118 -6.282 1.179 111 HB3 HIS 11 HB1 HIS 11 31.771 -5.148 1.272 112 HD2 HIS 11 HD2 HIS 11 31.425 -3.654 -1.303 113 HE1 HIS 11 HE1 HIS 11 33.097 -6.819 -3.541 114 HE2 HIS 11 HE2 HIS 11 31.748 -4.673 -3.685 115 H LYS 12 HN LYS 12 32.925 -1.940 1.961 116 HA LYS 12 HA LYS 12 33.534 -1.290 4.382 117 HB2 LYS 12 HB2 LYS 12 30.806 -1.393 3.187 118 HB3 LYS 12 HB1 LYS 12 30.960 -0.933 4.883 119 HG2 LYS 12 HG2 LYS 12 32.249 0.961 4.387 120 HG3 LYS 12 HG1 LYS 12 32.730 0.338 2.808 121 HD2 LYS 12 HD2 LYS 12 31.041 2.163 2.635 122 HD3 LYS 12 HD1 LYS 12 30.460 0.642 1.958 123 HE2 LYS 12 HE2 LYS 12 29.920 1.178 4.847 124 HE3 LYS 12 HE1 LYS 12 28.966 2.057 3.653 125 HZ1 LYS 12 HZ1 LYS 12 29.149 -0.632 2.871 126 HZ2 LYS 12 HZ2 LYS 12 27.764 0.250 3.311 127 HZ3 LYS 12 HZ3 LYS 12 28.656 -0.584 4.493 128 H GLY 13 HN GLY 13 30.499 -3.053 4.577 129 HA2 GLY 13 HA2 GLY 13 31.123 -4.117 7.151 130 HA3 GLY 13 HA1 GLY 13 29.711 -4.516 6.176 131 HA PRO 14 HA PRO 14 29.774 -6.016 7.962 132 HB2 PRO 14 HB2 PRO 14 30.522 -8.057 9.577 133 HB3 PRO 14 HB1 PRO 14 29.461 -8.297 8.176 134 HG2 PRO 14 HG2 PRO 14 32.350 -8.898 8.486 135 HG3 PRO 14 HG1 PRO 14 31.099 -9.781 7.597 136 HD2 PRO 14 HD2 PRO 14 32.959 -8.051 6.440 137 HD3 PRO 14 HD1 PRO 14 31.428 -8.554 5.690 138 H MET 15 HN MET 15 32.957 -5.455 7.593 139 HA MET 15 HA MET 15 33.506 -4.891 10.425 140 HB2 MET 15 HB2 MET 15 35.169 -5.434 8.030 141 HB3 MET 15 HB1 MET 15 35.821 -4.265 9.177 142 HG2 MET 15 HG2 MET 15 36.549 -6.567 9.722 143 HG3 MET 15 HG1 MET 15 35.548 -5.891 11.006 144 HE1 MET 15 HE1 MET 15 34.866 -7.881 12.135 145 HE2 MET 15 HE2 MET 15 33.344 -8.649 11.690 146 HE3 MET 15 HE3 MET 15 33.418 -6.899 11.871 147 HA PRO 16 HA PRO 16 35.228 -3.594 11.324 148 HB2 PRO 16 HB2 PRO 16 35.187 -1.549 13.099 149 HB3 PRO 16 HB1 PRO 16 36.272 -1.565 11.695 150 HG2 PRO 16 HG2 PRO 16 33.741 -0.074 12.115 151 HG3 PRO 16 HG1 PRO 16 35.213 0.410 11.258 152 HD2 PRO 16 HD2 PRO 16 32.887 -0.521 10.031 153 HD3 PRO 16 HD1 PRO 16 34.495 -0.495 9.280 154 H PHE 17 HN PHE 17 32.388 -1.577 12.041 155 HA PHE 17 HA PHE 17 31.333 -2.067 14.325 156 HB2 PHE 17 HB2 PHE 17 29.495 -1.441 13.232 157 HB3 PHE 17 HB1 PHE 17 30.160 -2.020 11.705 158 HD1 PHE 17 HD2 PHE 17 28.417 -3.151 14.809 159 HD2 PHE 17 HD1 PHE 17 29.341 -3.997 10.700 160 HE1 PHE 17 HE2 PHE 17 26.839 -5.065 14.847 161 HE2 PHE 17 HE1 PHE 17 27.763 -5.910 10.738 162 HZ PHE 17 HZ PHE 17 26.513 -6.443 12.812 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 42.239 -3.728 -18.814 2 H2 LYS 1 HT2 LYS 1 42.187 -2.613 -17.533 3 H3 LYS 1 HT3 LYS 1 40.747 -3.127 -18.276 4 HA LYS 1 HA LYS 1 41.465 -5.469 -17.544 5 HB2 LYS 1 HB2 LYS 1 43.297 -3.621 -16.067 6 HB3 LYS 1 HB1 LYS 1 42.667 -5.029 -15.209 7 HG2 LYS 1 HG2 LYS 1 43.505 -6.508 -16.979 8 HG3 LYS 1 HG1 LYS 1 44.096 -5.114 -17.884 9 HD2 LYS 1 HD2 LYS 1 45.136 -4.851 -15.268 10 HD3 LYS 1 HD1 LYS 1 45.376 -6.538 -15.726 11 HE2 LYS 1 HE2 LYS 1 46.409 -5.790 -17.858 12 HE3 LYS 1 HE1 LYS 1 46.226 -4.115 -17.339 13 HZ1 LYS 1 HZ1 LYS 1 48.298 -5.872 -16.736 14 HZ2 LYS 1 HZ2 LYS 1 47.456 -5.592 -15.287 15 HZ3 LYS 1 HZ3 LYS 1 48.083 -4.286 -16.175 16 H PHE 2 HN PHE 2 40.177 -6.286 -15.870 17 HA PHE 2 HA PHE 2 37.760 -5.463 -15.315 18 HB2 PHE 2 HB2 PHE 2 38.227 -6.246 -12.812 19 HB3 PHE 2 HB1 PHE 2 38.207 -7.384 -14.159 20 HD1 PHE 2 HD2 PHE 2 40.402 -7.986 -15.293 21 HD2 PHE 2 HD1 PHE 2 40.210 -5.861 -11.564 22 HE1 PHE 2 HE2 PHE 2 42.769 -8.570 -14.838 23 HE2 PHE 2 HE1 PHE 2 42.577 -6.445 -11.110 24 HZ PHE 2 HZ PHE 2 43.856 -7.799 -12.747 25 H ARG 3 HN ARG 3 40.450 -4.356 -13.262 26 HA ARG 3 HA ARG 3 40.818 -2.192 -12.438 27 HB2 ARG 3 HB2 ARG 3 38.906 -1.459 -14.074 28 HB3 ARG 3 HB1 ARG 3 37.909 -1.491 -12.619 29 HG2 ARG 3 HG2 ARG 3 40.501 0.060 -12.932 30 HG3 ARG 3 HG1 ARG 3 38.882 0.752 -13.008 31 HD2 ARG 3 HD2 ARG 3 38.562 -0.365 -10.668 32 HD3 ARG 3 HD1 ARG 3 40.323 -0.414 -10.639 33 HE ARG 3 HE ARG 3 39.847 2.163 -11.279 34 HH11 ARG 3 HH21 ARG 3 38.527 0.037 -8.890 35 HH12 ARG 3 HH22 ARG 3 38.232 1.293 -7.735 36 HH21 ARG 3 HH11 ARG 3 39.468 3.816 -9.768 37 HH22 ARG 3 HH12 ARG 3 38.765 3.433 -8.232 38 H ARG 4 HN ARG 4 41.273 -3.299 -10.535 39 HA ARG 4 HA ARG 4 39.987 -4.599 -8.668 40 HB2 ARG 4 HB2 ARG 4 42.253 -3.238 -8.557 41 HB3 ARG 4 HB1 ARG 4 41.271 -2.133 -7.595 42 HG2 ARG 4 HG2 ARG 4 40.509 -4.369 -6.395 43 HG3 ARG 4 HG1 ARG 4 42.045 -4.970 -7.021 44 HD2 ARG 4 HD2 ARG 4 41.682 -2.493 -5.312 45 HD3 ARG 4 HD1 ARG 4 42.326 -4.036 -4.758 46 HE ARG 4 HE ARG 4 43.757 -2.020 -6.208 47 HH11 ARG 4 HH21 ARG 4 43.382 -5.427 -5.731 48 HH12 ARG 4 HH22 ARG 4 45.013 -5.809 -6.174 49 HH21 ARG 4 HH11 ARG 4 45.898 -2.513 -6.788 50 HH22 ARG 4 HH12 ARG 4 46.436 -4.158 -6.773 51 H GLN 5 HN GLN 5 38.336 -4.444 -7.217 52 HA GLN 5 HA GLN 5 36.674 -2.018 -7.370 53 HB2 GLN 5 HB2 GLN 5 35.949 -4.748 -6.278 54 HB3 GLN 5 HB1 GLN 5 34.849 -3.402 -6.570 55 HG2 GLN 5 HG2 GLN 5 36.513 -4.553 -8.807 56 HG3 GLN 5 HG1 GLN 5 34.965 -5.264 -8.360 57 HE21 GLN 5 HE21 GLN 5 36.359 -2.024 -9.138 58 HE22 GLN 5 HE22 GLN 5 34.975 -1.470 -9.947 59 H ARG 6 HN ARG 6 35.221 -2.644 -4.974 60 HA ARG 6 HA ARG 6 35.854 -1.083 -3.031 61 HB2 ARG 6 HB2 ARG 6 35.463 -4.031 -2.499 62 HB3 ARG 6 HB1 ARG 6 35.239 -2.742 -1.320 63 HG2 ARG 6 HG2 ARG 6 33.096 -2.638 -2.030 64 HG3 ARG 6 HG1 ARG 6 33.725 -1.897 -3.500 65 HD2 ARG 6 HD2 ARG 6 33.944 -4.109 -4.543 66 HD3 ARG 6 HD1 ARG 6 33.368 -4.878 -3.068 67 HE ARG 6 HE ARG 6 31.219 -4.378 -3.748 68 HH11 ARG 6 HH21 ARG 6 33.488 -2.264 -5.283 69 HH12 ARG 6 HH22 ARG 6 32.299 -1.478 -6.267 70 HH21 ARG 6 HH11 ARG 6 29.655 -3.354 -5.035 71 HH22 ARG 6 HH12 ARG 6 30.129 -2.096 -6.128 72 HA PRO 7 HA PRO 7 40.225 -2.336 -2.344 73 HB2 PRO 7 HB2 PRO 7 41.331 0.137 -2.418 74 HB3 PRO 7 HB1 PRO 7 40.948 -0.775 -3.889 75 HG2 PRO 7 HG2 PRO 7 39.539 1.520 -2.668 76 HG3 PRO 7 HG1 PRO 7 39.700 1.064 -4.370 77 HD2 PRO 7 HD2 PRO 7 37.454 0.589 -2.728 78 HD3 PRO 7 HD1 PRO 7 37.759 -0.137 -4.321 79 H ARG 8 HN ARG 8 41.851 -0.761 -0.805 80 HA ARG 8 HA ARG 8 41.671 -1.291 1.724 81 HB2 ARG 8 HB2 ARG 8 42.271 1.227 2.247 82 HB3 ARG 8 HB1 ARG 8 43.385 0.189 1.362 83 HG2 ARG 8 HG2 ARG 8 41.370 1.617 -0.292 84 HG3 ARG 8 HG1 ARG 8 42.591 2.628 0.474 85 HD2 ARG 8 HD2 ARG 8 43.418 0.125 -0.971 86 HD3 ARG 8 HD1 ARG 8 43.089 1.598 -1.878 87 HE ARG 8 HE ARG 8 45.382 1.092 -0.220 88 HH11 ARG 8 HH21 ARG 8 43.205 3.495 -1.426 89 HH12 ARG 8 HH22 ARG 8 44.338 4.796 -1.276 90 HH21 ARG 8 HH11 ARG 8 46.873 2.793 -0.016 91 HH22 ARG 8 HH12 ARG 8 46.415 4.399 -0.477 92 H LEU 9 HN LEU 9 39.776 1.455 0.475 93 HA LEU 9 HA LEU 9 38.444 2.617 2.351 94 HB2 LEU 9 HB2 LEU 9 37.526 1.476 -0.183 95 HB3 LEU 9 HB1 LEU 9 36.223 1.735 0.975 96 HG LEU 9 HG LEU 9 36.670 3.720 -0.499 97 HD11 LEU 9 HD11 LEU 9 37.399 4.985 1.964 98 HD12 LEU 9 HD12 LEU 9 36.335 3.630 2.333 99 HD13 LEU 9 HD13 LEU 9 35.805 4.886 1.216 100 HD21 LEU 9 HD21 LEU 9 38.728 4.674 -0.669 101 HD22 LEU 9 HD22 LEU 9 39.312 3.122 -0.068 102 HD23 LEU 9 HD23 LEU 9 39.072 4.465 1.049 103 H SER 10 HN SER 10 38.339 1.742 4.357 104 HA SER 10 HA SER 10 37.901 -0.466 5.585 105 HB2 SER 10 HB2 SER 10 36.560 2.134 5.957 106 HB3 SER 10 HB1 SER 10 35.834 0.775 6.812 107 HG SER 10 HG SER 10 37.473 0.801 8.118 108 H HIS 11 HN HIS 11 37.154 -1.995 4.010 109 HA HIS 11 HA HIS 11 35.078 -2.479 2.553 110 HB2 HIS 11 HB2 HIS 11 36.086 -4.179 4.801 111 HB3 HIS 11 HB1 HIS 11 34.733 -4.731 3.814 112 HD2 HIS 11 HD2 HIS 11 36.612 -6.685 2.690 113 HE1 HIS 11 HE1 HIS 11 38.658 -3.800 0.385 114 HE2 HIS 11 HE2 HIS 11 38.322 -6.289 0.757 115 H LYS 12 HN LYS 12 33.233 -1.300 2.727 116 HA LYS 12 HA LYS 12 31.630 -0.326 4.498 117 HB2 LYS 12 HB2 LYS 12 30.680 -2.324 2.443 118 HB3 LYS 12 HB1 LYS 12 29.616 -1.229 3.325 119 HG2 LYS 12 HG2 LYS 12 30.792 0.708 2.427 120 HG3 LYS 12 HG1 LYS 12 31.965 -0.340 1.627 121 HD2 LYS 12 HD2 LYS 12 29.095 -0.850 1.027 122 HD3 LYS 12 HD1 LYS 12 29.794 0.624 0.357 123 HE2 LYS 12 HE2 LYS 12 31.446 -0.573 -0.851 124 HE3 LYS 12 HE1 LYS 12 31.180 -2.044 0.085 125 HZ1 LYS 12 HZ1 LYS 12 29.696 -2.670 -1.410 126 HZ2 LYS 12 HZ2 LYS 12 29.920 -1.232 -2.287 127 HZ3 LYS 12 HZ3 LYS 12 28.746 -1.308 -1.061 128 H GLY 13 HN GLY 13 31.727 -3.861 4.073 129 HA2 GLY 13 HA2 GLY 13 31.108 -4.249 6.885 130 HA3 GLY 13 HA1 GLY 13 29.873 -4.819 5.767 131 HA PRO 14 HA PRO 14 29.874 -6.249 7.615 132 HB2 PRO 14 HB2 PRO 14 30.628 -8.145 9.395 133 HB3 PRO 14 HB1 PRO 14 29.769 -8.541 7.894 134 HG2 PRO 14 HG2 PRO 14 32.649 -8.822 8.557 135 HG3 PRO 14 HG1 PRO 14 31.607 -9.863 7.575 136 HD2 PRO 14 HD2 PRO 14 33.402 -7.989 6.552 137 HD3 PRO 14 HD1 PRO 14 32.025 -8.671 5.662 138 H MET 15 HN MET 15 33.268 -5.936 7.858 139 HA MET 15 HA MET 15 33.119 -4.770 10.552 140 HB2 MET 15 HB2 MET 15 35.768 -4.665 9.843 141 HB3 MET 15 HB1 MET 15 35.020 -5.992 10.732 142 HG2 MET 15 HG2 MET 15 36.316 -6.784 8.761 143 HG3 MET 15 HG1 MET 15 34.608 -7.198 8.641 144 HE1 MET 15 HE1 MET 15 36.703 -6.624 5.589 145 HE2 MET 15 HE2 MET 15 35.016 -6.945 5.191 146 HE3 MET 15 HE3 MET 15 35.759 -7.758 6.567 147 HA PRO 16 HA PRO 16 34.792 -3.521 11.613 148 HB2 PRO 16 HB2 PRO 16 34.704 -1.137 12.891 149 HB3 PRO 16 HB1 PRO 16 36.057 -1.597 11.839 150 HG2 PRO 16 HG2 PRO 16 33.782 0.234 11.305 151 HG3 PRO 16 HG1 PRO 16 35.470 0.342 10.781 152 HD2 PRO 16 HD2 PRO 16 33.364 -0.571 9.195 153 HD3 PRO 16 HD1 PRO 16 35.084 -0.897 8.894 154 H PHE 17 HN PHE 17 33.763 -3.332 13.799 155 HA PHE 17 HA PHE 17 31.554 -2.329 14.778 156 HB2 PHE 17 HB2 PHE 17 30.047 -2.573 13.006 157 HB3 PHE 17 HB1 PHE 17 30.696 -4.147 12.540 158 HD1 PHE 17 HD2 PHE 17 30.155 -6.173 13.854 159 HD2 PHE 17 HD1 PHE 17 28.399 -2.359 14.759 160 HE1 PHE 17 HE2 PHE 17 28.429 -7.295 15.235 161 HE2 PHE 17 HE1 PHE 17 26.673 -3.481 16.141 162 HZ PHE 17 HZ PHE 17 26.687 -5.950 16.379 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 58.601 -21.617 8.955 2 H2 LYS 1 HT2 LYS 1 57.706 -22.949 8.396 3 H3 LYS 1 HT3 LYS 1 59.404 -23.014 8.423 4 HA LYS 1 HA LYS 1 59.307 -23.933 10.418 5 HB2 LYS 1 HB2 LYS 1 57.822 -21.453 11.322 6 HB3 LYS 1 HB1 LYS 1 58.878 -22.486 12.287 7 HG2 LYS 1 HG2 LYS 1 60.441 -21.711 10.088 8 HG3 LYS 1 HG1 LYS 1 59.578 -20.251 10.571 9 HD2 LYS 1 HD2 LYS 1 60.330 -20.564 12.896 10 HD3 LYS 1 HD1 LYS 1 61.185 -22.034 12.426 11 HE2 LYS 1 HE2 LYS 1 62.972 -20.772 11.903 12 HE3 LYS 1 HE1 LYS 1 62.021 -20.022 10.621 13 HZ1 LYS 1 HZ1 LYS 1 61.361 -18.987 13.196 14 HZ2 LYS 1 HZ2 LYS 1 61.828 -18.161 11.787 15 HZ3 LYS 1 HZ3 LYS 1 63.006 -18.777 12.844 16 H PHE 2 HN PHE 2 57.130 -23.243 12.423 17 HA PHE 2 HA PHE 2 55.178 -25.185 11.406 18 HB2 PHE 2 HB2 PHE 2 55.207 -25.953 13.508 19 HB3 PHE 2 HB1 PHE 2 56.362 -24.694 13.948 20 HD1 PHE 2 HD1 PHE 2 52.779 -25.594 13.790 21 HD2 PHE 2 HD2 PHE 2 55.650 -22.651 15.037 22 HE1 PHE 2 HE1 PHE 2 51.030 -24.453 15.127 23 HE2 PHE 2 HE2 PHE 2 53.900 -21.511 16.375 24 HZ PHE 2 HZ PHE 2 51.589 -22.413 16.420 25 H ARG 3 HN ARG 3 55.551 -21.848 12.122 26 HA ARG 3 HA ARG 3 53.497 -20.522 12.862 27 HB2 ARG 3 HB2 ARG 3 55.171 -19.512 11.389 28 HB3 ARG 3 HB1 ARG 3 54.399 -20.257 9.990 29 HG2 ARG 3 HG2 ARG 3 52.510 -18.771 11.667 30 HG3 ARG 3 HG1 ARG 3 53.794 -17.753 11.013 31 HD2 ARG 3 HD2 ARG 3 52.085 -19.641 9.370 32 HD3 ARG 3 HD1 ARG 3 51.825 -17.904 9.492 33 HE ARG 3 HE ARG 3 54.379 -17.996 8.670 34 HH11 ARG 3 HH21 ARG 3 51.543 -19.697 7.651 35 HH12 ARG 3 HH22 ARG 3 52.065 -19.863 6.009 36 HH21 ARG 3 HH11 ARG 3 55.070 -18.209 6.517 37 HH22 ARG 3 HH12 ARG 3 54.062 -19.019 5.366 38 H ARG 4 HN ARG 4 51.407 -20.910 13.042 39 HA ARG 4 HA ARG 4 49.718 -22.664 12.099 40 HB2 ARG 4 HB2 ARG 4 49.170 -20.582 13.463 41 HB3 ARG 4 HB1 ARG 4 48.871 -19.780 11.920 42 HG2 ARG 4 HG2 ARG 4 46.748 -20.581 12.317 43 HG3 ARG 4 HG1 ARG 4 47.420 -21.989 11.495 44 HD2 ARG 4 HD2 ARG 4 48.066 -22.914 13.735 45 HD3 ARG 4 HD1 ARG 4 47.227 -21.563 14.488 46 HE ARG 4 HE ARG 4 45.227 -22.644 14.042 47 HH11 ARG 4 HH21 ARG 4 47.771 -23.894 12.057 48 HH12 ARG 4 HH22 ARG 4 46.806 -25.165 11.381 49 HH21 ARG 4 HH11 ARG 4 43.956 -24.307 13.160 50 HH22 ARG 4 HH12 ARG 4 44.647 -25.399 12.005 51 H GLN 5 HN GLN 5 50.228 -23.523 10.093 52 HA GLN 5 HA GLN 5 50.783 -22.796 7.680 53 HB2 GLN 5 HB2 GLN 5 48.601 -24.141 6.891 54 HB3 GLN 5 HB1 GLN 5 50.007 -24.932 7.607 55 HG2 GLN 5 HG2 GLN 5 48.980 -25.149 9.705 56 HG3 GLN 5 HG1 GLN 5 47.805 -23.879 9.367 57 HE21 GLN 5 HE21 GLN 5 46.356 -24.490 7.300 58 HE22 GLN 5 HE22 GLN 5 45.773 -26.084 7.294 59 H ARG 6 HN ARG 6 47.509 -22.121 8.917 60 HA ARG 6 HA ARG 6 47.076 -20.274 6.665 61 HB2 ARG 6 HB2 ARG 6 45.336 -21.880 6.807 62 HB3 ARG 6 HB1 ARG 6 45.191 -21.672 8.553 63 HG2 ARG 6 HG2 ARG 6 44.073 -19.653 8.363 64 HG3 ARG 6 HG1 ARG 6 44.805 -19.275 6.803 65 HD2 ARG 6 HD2 ARG 6 43.432 -20.980 5.712 66 HD3 ARG 6 HD1 ARG 6 42.744 -21.449 7.264 67 HE ARG 6 HE ARG 6 41.930 -19.229 5.654 68 HH11 ARG 6 HH21 ARG 6 42.388 -20.329 8.903 69 HH12 ARG 6 HH22 ARG 6 41.186 -19.279 9.575 70 HH21 ARG 6 HH11 ARG 6 40.352 -17.848 6.528 71 HH22 ARG 6 HH12 ARG 6 40.033 -17.875 8.230 72 HA PRO 7 HA PRO 7 47.616 -17.315 10.137 73 HB2 PRO 7 HB2 PRO 7 48.563 -15.224 8.687 74 HB3 PRO 7 HB1 PRO 7 49.591 -16.577 9.195 75 HG2 PRO 7 HG2 PRO 7 48.423 -15.982 6.542 76 HG3 PRO 7 HG1 PRO 7 49.960 -16.755 6.956 77 HD2 PRO 7 HD2 PRO 7 47.639 -18.093 6.147 78 HD3 PRO 7 HD1 PRO 7 49.029 -18.841 6.962 79 H ARG 8 HN ARG 8 45.918 -16.235 10.905 80 HA ARG 8 HA ARG 8 43.492 -15.775 10.115 81 HB2 ARG 8 HB2 ARG 8 45.314 -13.850 11.501 82 HB3 ARG 8 HB1 ARG 8 43.663 -13.361 11.118 83 HG2 ARG 8 HG2 ARG 8 43.800 -14.361 13.377 84 HG3 ARG 8 HG1 ARG 8 42.792 -15.336 12.306 85 HD2 ARG 8 HD2 ARG 8 44.470 -16.638 13.705 86 HD3 ARG 8 HD1 ARG 8 44.536 -16.938 11.970 87 HE ARG 8 HE ARG 8 46.325 -14.844 12.630 88 HH11 ARG 8 HH21 ARG 8 45.848 -18.251 12.998 89 HH12 ARG 8 HH22 ARG 8 47.539 -18.618 13.080 90 HH21 ARG 8 HH11 ARG 8 48.543 -15.318 12.737 91 HH22 ARG 8 HH12 ARG 8 49.064 -16.958 12.932 92 H LEU 9 HN LEU 9 42.347 -14.932 8.495 93 HA LEU 9 HA LEU 9 43.737 -13.215 6.552 94 HB2 LEU 9 HB2 LEU 9 41.740 -15.332 6.371 95 HB3 LEU 9 HB1 LEU 9 41.238 -13.885 5.502 96 HG LEU 9 HG LEU 9 42.552 -15.451 4.078 97 HD11 LEU 9 HD11 LEU 9 42.928 -12.656 4.424 98 HD12 LEU 9 HD12 LEU 9 43.185 -13.607 2.962 99 HD13 LEU 9 HD13 LEU 9 44.514 -13.354 4.095 100 HD21 LEU 9 HD21 LEU 9 44.593 -16.260 4.681 101 HD22 LEU 9 HD22 LEU 9 44.071 -15.841 6.313 102 HD23 LEU 9 HD23 LEU 9 45.096 -14.731 5.403 103 H SER 10 HN SER 10 42.335 -12.558 9.221 104 HA SER 10 HA SER 10 40.143 -11.247 9.488 105 HB2 SER 10 HB2 SER 10 42.895 -10.249 9.980 106 HB3 SER 10 HB1 SER 10 41.576 -9.093 10.145 107 HG SER 10 HG SER 10 40.648 -10.391 11.675 108 H HIS 11 HN HIS 11 38.847 -10.588 7.855 109 HA HIS 11 HA HIS 11 39.894 -8.641 5.910 110 HB2 HIS 11 HB2 HIS 11 38.175 -10.865 5.669 111 HB3 HIS 11 HB1 HIS 11 37.170 -9.437 5.420 112 HD2 HIS 11 HD2 HIS 11 37.279 -8.633 2.791 113 HE1 HIS 11 HE1 HIS 11 41.152 -10.038 1.871 114 HE2 HIS 11 HE2 HIS 11 39.102 -8.867 0.937 115 H LYS 12 HN LYS 12 39.536 -6.578 6.268 116 HA LYS 12 HA LYS 12 38.559 -5.113 8.153 117 HB2 LYS 12 HB2 LYS 12 37.238 -3.769 6.195 118 HB3 LYS 12 HB1 LYS 12 38.981 -3.695 6.452 119 HG2 LYS 12 HG2 LYS 12 39.397 -5.340 4.772 120 HG3 LYS 12 HG1 LYS 12 37.692 -5.787 4.688 121 HD2 LYS 12 HD2 LYS 12 38.341 -4.351 2.778 122 HD3 LYS 12 HD1 LYS 12 37.138 -3.561 3.798 123 HE2 LYS 12 HE2 LYS 12 40.020 -3.098 4.435 124 HE3 LYS 12 HE1 LYS 12 39.349 -2.284 3.023 125 HZ1 LYS 12 HZ1 LYS 12 37.704 -1.251 4.340 126 HZ2 LYS 12 HZ2 LYS 12 39.171 -1.037 5.169 127 HZ3 LYS 12 HZ3 LYS 12 38.062 -2.212 5.691 128 H GLY 13 HN GLY 13 36.293 -6.638 5.867 129 HA2 GLY 13 HA2 GLY 13 33.914 -5.667 6.906 130 HA3 GLY 13 HA1 GLY 13 34.080 -7.204 6.066 131 HA PRO 14 HA PRO 14 31.876 -7.438 6.753 132 HB2 PRO 14 HB2 PRO 14 29.728 -7.278 8.426 133 HB3 PRO 14 HB1 PRO 14 30.438 -8.818 7.906 134 HG2 PRO 14 HG2 PRO 14 30.755 -7.357 10.476 135 HG3 PRO 14 HG1 PRO 14 30.628 -9.098 10.171 136 HD2 PRO 14 HD2 PRO 14 33.012 -7.807 10.668 137 HD3 PRO 14 HD1 PRO 14 32.881 -9.320 9.744 138 H MET 15 HN MET 15 32.120 -5.632 9.791 139 HA MET 15 HA MET 15 31.028 -3.253 8.461 140 HB2 MET 15 HB2 MET 15 31.079 -4.201 11.244 141 HB3 MET 15 HB1 MET 15 31.365 -2.471 11.032 142 HG2 MET 15 HG2 MET 15 28.940 -3.051 11.274 143 HG3 MET 15 HG1 MET 15 29.317 -2.235 9.756 144 HE1 MET 15 HE1 MET 15 26.620 -3.616 9.833 145 HE2 MET 15 HE2 MET 15 26.675 -4.446 8.280 146 HE3 MET 15 HE3 MET 15 27.400 -2.848 8.442 147 HA PRO 16 HA PRO 16 33.221 -4.967 10.956 148 HB2 PRO 16 HB2 PRO 16 35.389 -4.753 12.538 149 HB3 PRO 16 HB1 PRO 16 35.481 -5.411 10.896 150 HG2 PRO 16 HG2 PRO 16 36.386 -2.812 11.936 151 HG3 PRO 16 HG1 PRO 16 36.968 -3.741 10.548 152 HD2 PRO 16 HD2 PRO 16 35.184 -1.503 10.505 153 HD3 PRO 16 HD1 PRO 16 35.682 -2.510 9.130 154 H PHE 17 HN PHE 17 32.427 -5.208 13.047 155 HA PHE 17 HA PHE 17 30.837 -3.700 14.377 156 HB2 PHE 17 HB2 PHE 17 31.162 -5.305 15.891 157 HB3 PHE 17 HB1 PHE 17 32.796 -5.602 15.297 158 HD1 PHE 17 HD2 PHE 17 30.819 -3.234 17.418 159 HD2 PHE 17 HD1 PHE 17 34.657 -4.975 16.585 160 HE1 PHE 17 HE2 PHE 17 31.756 -2.133 19.433 161 HE2 PHE 17 HE1 PHE 17 35.594 -3.872 18.601 162 HZ PHE 17 HZ PHE 17 34.143 -2.452 20.025 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 32.328 -27.962 -2.059 2 H2 LYS 1 HT2 LYS 1 32.391 -28.020 -3.756 3 H3 LYS 1 HT3 LYS 1 31.157 -28.837 -2.919 4 HA LYS 1 HA LYS 1 31.210 -26.170 -3.846 5 HB2 LYS 1 HB2 LYS 1 29.388 -28.023 -3.867 6 HB3 LYS 1 HB1 LYS 1 29.032 -27.481 -2.226 7 HG2 LYS 1 HG2 LYS 1 28.999 -25.093 -3.304 8 HG3 LYS 1 HG1 LYS 1 28.758 -25.974 -4.813 9 HD2 LYS 1 HD2 LYS 1 26.903 -27.246 -3.465 10 HD3 LYS 1 HD1 LYS 1 26.974 -25.843 -2.399 11 HE2 LYS 1 HE2 LYS 1 26.829 -24.499 -4.671 12 HE3 LYS 1 HE1 LYS 1 26.118 -25.999 -5.267 13 HZ1 LYS 1 HZ1 LYS 1 24.588 -25.889 -3.317 14 HZ2 LYS 1 HZ2 LYS 1 24.362 -24.657 -4.464 15 HZ3 LYS 1 HZ3 LYS 1 25.174 -24.328 -3.009 16 H PHE 2 HN PHE 2 30.624 -24.270 -2.694 17 HA PHE 2 HA PHE 2 31.619 -24.251 0.067 18 HB2 PHE 2 HB2 PHE 2 31.688 -22.405 -2.155 19 HB3 PHE 2 HB1 PHE 2 30.990 -21.632 -0.731 20 HD1 PHE 2 HD1 PHE 2 33.929 -23.567 -1.951 21 HD2 PHE 2 HD2 PHE 2 32.332 -21.057 1.147 22 HE1 PHE 2 HE1 PHE 2 36.188 -23.370 -0.947 23 HE2 PHE 2 HE2 PHE 2 34.591 -20.859 2.151 24 HZ PHE 2 HZ PHE 2 36.519 -22.015 1.104 25 H ARG 3 HN ARG 3 30.168 -24.473 1.635 26 HA ARG 3 HA ARG 3 27.418 -23.503 1.189 27 HB2 ARG 3 HB2 ARG 3 27.285 -25.765 1.755 28 HB3 ARG 3 HB1 ARG 3 28.590 -25.659 2.929 29 HG2 ARG 3 HG2 ARG 3 26.089 -24.043 3.366 30 HG3 ARG 3 HG1 ARG 3 26.059 -25.765 3.718 31 HD2 ARG 3 HD2 ARG 3 27.199 -25.474 5.640 32 HD3 ARG 3 HD1 ARG 3 28.443 -24.516 4.850 33 HE ARG 3 HE ARG 3 27.442 -22.708 5.866 34 HH11 ARG 3 HH21 ARG 3 25.058 -25.072 5.028 35 HH12 ARG 3 HH22 ARG 3 23.724 -24.134 5.609 36 HH21 ARG 3 HH11 ARG 3 25.699 -21.474 6.635 37 HH22 ARG 3 HH12 ARG 3 24.086 -22.098 6.521 38 H ARG 4 HN ARG 4 30.176 -23.351 3.354 39 HA ARG 4 HA ARG 4 29.583 -22.208 5.627 40 HB2 ARG 4 HB2 ARG 4 31.852 -22.230 4.485 41 HB3 ARG 4 HB1 ARG 4 31.406 -20.676 3.779 42 HG2 ARG 4 HG2 ARG 4 30.771 -20.186 6.358 43 HG3 ARG 4 HG1 ARG 4 32.067 -21.358 6.598 44 HD2 ARG 4 HD2 ARG 4 33.347 -19.906 4.832 45 HD3 ARG 4 HD1 ARG 4 32.179 -18.664 5.271 46 HE ARG 4 HE ARG 4 33.236 -19.686 7.651 47 HH11 ARG 4 HH21 ARG 4 34.259 -18.005 4.805 48 HH12 ARG 4 HH22 ARG 4 35.553 -17.167 5.598 49 HH21 ARG 4 HH11 ARG 4 34.932 -18.594 8.697 50 HH22 ARG 4 HH12 ARG 4 35.933 -17.501 7.800 51 H GLN 5 HN GLN 5 28.062 -20.878 6.316 52 HA GLN 5 HA GLN 5 26.185 -19.410 5.319 53 HB2 GLN 5 HB2 GLN 5 28.103 -18.241 7.342 54 HB3 GLN 5 HB1 GLN 5 26.462 -17.666 7.045 55 HG2 GLN 5 HG2 GLN 5 25.494 -19.685 7.836 56 HG3 GLN 5 HG1 GLN 5 27.031 -20.545 7.761 57 HE21 GLN 5 HE21 GLN 5 28.680 -18.536 9.025 58 HE22 GLN 5 HE22 GLN 5 28.203 -18.423 10.649 59 H ARG 6 HN ARG 6 29.439 -17.966 5.507 60 HA ARG 6 HA ARG 6 28.632 -15.978 3.490 61 HB2 ARG 6 HB2 ARG 6 31.044 -16.007 5.312 62 HB3 ARG 6 HB1 ARG 6 30.554 -14.689 4.247 63 HG2 ARG 6 HG2 ARG 6 28.409 -14.510 5.485 64 HG3 ARG 6 HG1 ARG 6 28.952 -15.784 6.578 65 HD2 ARG 6 HD2 ARG 6 31.049 -13.897 6.475 66 HD3 ARG 6 HD1 ARG 6 29.565 -12.964 6.640 67 HE ARG 6 HE ARG 6 30.774 -14.558 8.664 68 HH11 ARG 6 HH21 ARG 6 27.728 -13.667 7.285 69 HH12 ARG 6 HH22 ARG 6 26.841 -13.891 8.755 70 HH21 ARG 6 HH11 ARG 6 29.617 -14.852 10.597 71 HH22 ARG 6 HH12 ARG 6 27.910 -14.562 10.630 72 HA PRO 7 HA PRO 7 31.403 -18.665 1.017 73 HB2 PRO 7 HB2 PRO 7 30.324 -18.160 -1.423 74 HB3 PRO 7 HB1 PRO 7 29.601 -19.304 -0.275 75 HG2 PRO 7 HG2 PRO 7 28.774 -16.548 -0.971 76 HG3 PRO 7 HG1 PRO 7 27.789 -17.947 -0.515 77 HD2 PRO 7 HD2 PRO 7 28.491 -15.836 1.184 78 HD3 PRO 7 HD1 PRO 7 27.885 -17.421 1.706 79 H ARG 8 HN ARG 8 32.344 -18.034 -1.397 80 HA ARG 8 HA ARG 8 34.480 -16.568 -1.351 81 HB2 ARG 8 HB2 ARG 8 34.132 -15.806 -3.671 82 HB3 ARG 8 HB1 ARG 8 33.642 -17.484 -3.442 83 HG2 ARG 8 HG2 ARG 8 31.281 -16.394 -2.938 84 HG3 ARG 8 HG1 ARG 8 31.939 -15.056 -3.881 85 HD2 ARG 8 HD2 ARG 8 32.646 -17.043 -5.515 86 HD3 ARG 8 HD1 ARG 8 31.282 -17.841 -4.738 87 HE ARG 8 HE ARG 8 30.570 -15.211 -5.587 88 HH11 ARG 8 HH21 ARG 8 31.206 -18.432 -6.677 89 HH12 ARG 8 HH22 ARG 8 30.195 -18.306 -8.078 90 HH21 ARG 8 HH11 ARG 8 29.245 -15.036 -7.425 91 HH22 ARG 8 HH12 ARG 8 29.085 -16.383 -8.501 92 H LEU 9 HN LEU 9 31.359 -14.936 -1.884 93 HA LEU 9 HA LEU 9 31.666 -12.390 -2.191 94 HB2 LEU 9 HB2 LEU 9 29.995 -13.872 -0.301 95 HB3 LEU 9 HB1 LEU 9 30.245 -12.192 0.166 96 HG LEU 9 HG LEU 9 28.247 -12.538 -1.314 97 HD11 LEU 9 HD11 LEU 9 29.726 -10.920 -3.155 98 HD12 LEU 9 HD12 LEU 9 30.321 -10.591 -1.529 99 HD13 LEU 9 HD13 LEU 9 28.607 -10.399 -1.897 100 HD21 LEU 9 HD21 LEU 9 28.393 -13.568 -3.338 101 HD22 LEU 9 HD22 LEU 9 29.896 -14.237 -2.703 102 HD23 LEU 9 HD23 LEU 9 29.932 -12.799 -3.722 103 H SER 10 HN SER 10 33.249 -10.999 -1.726 104 HA SER 10 HA SER 10 34.534 -11.128 0.925 105 HB2 SER 10 HB2 SER 10 35.565 -10.829 -1.692 106 HB3 SER 10 HB1 SER 10 35.811 -9.288 -0.873 107 HG SER 10 HG SER 10 37.125 -10.227 0.516 108 H HIS 11 HN HIS 11 32.067 -9.570 -0.505 109 HA HIS 11 HA HIS 11 31.939 -6.988 -0.504 110 HB2 HIS 11 HB2 HIS 11 30.081 -8.818 0.124 111 HB3 HIS 11 HB1 HIS 11 30.217 -8.004 1.683 112 HD2 HIS 11 HD2 HIS 11 29.319 -5.306 1.704 113 HE1 HIS 11 HE1 HIS 11 27.927 -5.273 -2.283 114 HE2 HIS 11 HE2 HIS 11 27.969 -3.980 -0.097 115 H LYS 12 HN LYS 12 32.997 -5.389 0.426 116 HA LYS 12 HA LYS 12 34.722 -5.055 2.312 117 HB2 LYS 12 HB2 LYS 12 32.231 -3.351 2.174 118 HB3 LYS 12 HB1 LYS 12 33.716 -2.889 3.008 119 HG2 LYS 12 HG2 LYS 12 34.959 -3.182 0.857 120 HG3 LYS 12 HG1 LYS 12 33.421 -3.492 0.051 121 HD2 LYS 12 HD2 LYS 12 33.123 -1.111 1.595 122 HD3 LYS 12 HD1 LYS 12 34.614 -0.965 0.664 123 HE2 LYS 12 HE2 LYS 12 33.382 -1.577 -1.393 124 HE3 LYS 12 HE1 LYS 12 31.891 -1.688 -0.458 125 HZ1 LYS 12 HZ1 LYS 12 33.411 0.670 -1.264 126 HZ2 LYS 12 HZ2 LYS 12 32.655 0.720 0.257 127 HZ3 LYS 12 HZ3 LYS 12 31.734 0.450 -1.145 128 H GLY 13 HN GLY 13 31.287 -5.282 3.247 129 HA2 GLY 13 HA2 GLY 13 31.529 -5.093 5.994 130 HA3 GLY 13 HA1 GLY 13 30.298 -6.053 5.179 131 HA PRO 14 HA PRO 14 30.058 -6.416 7.472 132 HB2 PRO 14 HB2 PRO 14 30.531 -7.259 10.002 133 HB3 PRO 14 HB1 PRO 14 29.711 -8.274 8.800 134 HG2 PRO 14 HG2 PRO 14 32.510 -8.386 9.780 135 HG3 PRO 14 HG1 PRO 14 31.420 -9.702 9.314 136 HD2 PRO 14 HD2 PRO 14 33.447 -8.665 7.701 137 HD3 PRO 14 HD1 PRO 14 32.059 -9.606 7.116 138 H MET 15 HN MET 15 33.215 -6.732 9.091 139 HA MET 15 HA MET 15 33.565 -4.826 10.788 140 HB2 MET 15 HB2 MET 15 35.731 -4.181 9.219 141 HB3 MET 15 HB1 MET 15 35.642 -5.529 10.353 142 HG2 MET 15 HG2 MET 15 34.983 -7.055 8.627 143 HG3 MET 15 HG1 MET 15 34.711 -5.741 7.482 144 HE1 MET 15 HE1 MET 15 37.795 -5.303 5.676 145 HE2 MET 15 HE2 MET 15 36.349 -4.476 6.250 146 HE3 MET 15 HE3 MET 15 36.211 -6.078 5.532 147 HA PRO 16 HA PRO 16 34.953 -3.105 11.465 148 HB2 PRO 16 HB2 PRO 16 34.431 -0.783 12.757 149 HB3 PRO 16 HB1 PRO 16 35.634 -0.898 11.457 150 HG2 PRO 16 HG2 PRO 16 32.861 0.170 11.380 151 HG3 PRO 16 HG1 PRO 16 34.322 0.753 10.566 152 HD2 PRO 16 HD2 PRO 16 32.358 -0.773 9.340 153 HD3 PRO 16 HD1 PRO 16 34.040 -0.659 8.777 154 H PHE 17 HN PHE 17 34.360 -3.819 13.489 155 HA PHE 17 HA PHE 17 32.303 -5.140 14.256 156 HB2 PHE 17 HB2 PHE 17 33.712 -3.041 15.847 157 HB3 PHE 17 HB1 PHE 17 32.348 -3.896 16.569 158 HD1 PHE 17 HD1 PHE 17 32.375 -6.440 16.606 159 HD2 PHE 17 HD2 PHE 17 35.833 -4.086 15.630 160 HE1 PHE 17 HE1 PHE 17 33.833 -8.396 17.051 161 HE2 PHE 17 HE2 PHE 17 37.291 -6.041 16.075 162 HZ PHE 17 HZ PHE 17 36.291 -8.197 16.786 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 19.930 6.009 2.363 2 H2 LYS 1 HT2 LYS 1 18.900 4.664 2.481 3 H3 LYS 1 HT3 LYS 1 18.540 5.920 1.396 4 HA LYS 1 HA LYS 1 20.354 3.686 1.112 5 HB2 LYS 1 HB2 LYS 1 18.352 3.981 -0.285 6 HB3 LYS 1 HB1 LYS 1 18.947 5.551 -0.823 7 HG2 LYS 1 HG2 LYS 1 20.538 4.633 -2.201 8 HG3 LYS 1 HG1 LYS 1 20.791 3.237 -1.152 9 HD2 LYS 1 HD2 LYS 1 18.751 2.201 -1.913 10 HD3 LYS 1 HD1 LYS 1 18.280 3.655 -2.793 11 HE2 LYS 1 HE2 LYS 1 19.195 2.046 -4.374 12 HE3 LYS 1 HE1 LYS 1 20.321 3.394 -4.219 13 HZ1 LYS 1 HZ1 LYS 1 21.225 1.816 -2.301 14 HZ2 LYS 1 HZ2 LYS 1 21.773 1.715 -3.906 15 HZ3 LYS 1 HZ3 LYS 1 20.593 0.633 -3.339 16 H PHE 2 HN PHE 2 20.865 6.802 1.888 17 HA PHE 2 HA PHE 2 22.440 8.251 0.388 18 HB2 PHE 2 HB2 PHE 2 22.235 8.045 3.056 19 HB3 PHE 2 HB1 PHE 2 23.877 7.436 2.849 20 HD1 PHE 2 HD2 PHE 2 25.608 8.840 1.739 21 HD2 PHE 2 HD1 PHE 2 21.690 10.352 2.640 22 HE1 PHE 2 HE2 PHE 2 26.430 11.158 1.418 23 HE2 PHE 2 HE1 PHE 2 22.512 12.670 2.319 24 HZ PHE 2 HZ PHE 2 24.882 13.073 1.708 25 H ARG 3 HN ARG 3 23.971 7.974 -1.064 26 HA ARG 3 HA ARG 3 25.174 6.048 -2.236 27 HB2 ARG 3 HB2 ARG 3 25.939 8.611 -1.941 28 HB3 ARG 3 HB1 ARG 3 27.285 7.808 -1.139 29 HG2 ARG 3 HG2 ARG 3 26.279 7.211 -3.937 30 HG3 ARG 3 HG1 ARG 3 27.756 8.087 -3.536 31 HD2 ARG 3 HD2 ARG 3 27.136 5.169 -3.140 32 HD3 ARG 3 HD1 ARG 3 28.520 5.902 -3.939 33 HE ARG 3 HE ARG 3 28.298 5.302 -1.155 34 HH11 ARG 3 HH21 ARG 3 29.541 7.586 -3.440 35 HH12 ARG 3 HH22 ARG 3 30.845 8.101 -2.423 36 HH21 ARG 3 HH11 ARG 3 30.005 5.971 0.183 37 HH22 ARG 3 HH12 ARG 3 31.108 7.188 -0.371 38 H ARG 4 HN ARG 4 26.740 7.111 0.781 39 HA ARG 4 HA ARG 4 28.695 5.470 1.325 40 HB2 ARG 4 HB2 ARG 4 26.575 6.572 2.985 41 HB3 ARG 4 HB1 ARG 4 27.246 5.086 3.660 42 HG2 ARG 4 HG2 ARG 4 28.509 7.055 4.440 43 HG3 ARG 4 HG1 ARG 4 29.524 6.009 3.446 44 HD2 ARG 4 HD2 ARG 4 29.794 7.606 1.872 45 HD3 ARG 4 HD1 ARG 4 28.076 7.988 1.857 46 HE ARG 4 HE ARG 4 29.033 9.069 4.210 47 HH11 ARG 4 HH21 ARG 4 29.741 9.314 0.831 48 HH12 ARG 4 HH22 ARG 4 30.276 10.959 0.923 49 HH21 ARG 4 HH11 ARG 4 29.733 11.226 4.336 50 HH22 ARG 4 HH12 ARG 4 30.271 12.041 2.906 51 H GLN 5 HN GLN 5 28.708 3.547 0.180 52 HA GLN 5 HA GLN 5 27.193 1.529 -0.363 53 HB2 GLN 5 HB2 GLN 5 29.680 1.098 1.301 54 HB3 GLN 5 HB1 GLN 5 28.925 -0.091 0.240 55 HG2 GLN 5 HG2 GLN 5 29.984 0.771 -1.545 56 HG3 GLN 5 HG1 GLN 5 29.313 2.365 -1.209 57 HE21 GLN 5 HE21 GLN 5 31.630 0.391 0.720 58 HE22 GLN 5 HE22 GLN 5 32.853 1.569 0.723 59 H ARG 6 HN ARG 6 28.306 1.896 3.005 60 HA ARG 6 HA ARG 6 26.178 0.051 3.873 61 HB2 ARG 6 HB2 ARG 6 28.834 0.853 4.983 62 HB3 ARG 6 HB1 ARG 6 27.576 0.307 6.091 63 HG2 ARG 6 HG2 ARG 6 28.971 -1.588 5.364 64 HG3 ARG 6 HG1 ARG 6 27.321 -1.772 4.771 65 HD2 ARG 6 HD2 ARG 6 27.915 -1.189 2.571 66 HD3 ARG 6 HD1 ARG 6 29.409 -0.412 3.085 67 HE ARG 6 HE ARG 6 29.249 -3.280 3.580 68 HH11 ARG 6 HH21 ARG 6 30.234 -0.693 1.500 69 HH12 ARG 6 HH22 ARG 6 31.422 -1.637 0.666 70 HH21 ARG 6 HH11 ARG 6 30.804 -4.520 2.488 71 HH22 ARG 6 HH12 ARG 6 31.745 -3.801 1.224 72 HA PRO 7 HA PRO 7 24.540 4.085 5.334 73 HB2 PRO 7 HB2 PRO 7 21.899 3.466 5.243 74 HB3 PRO 7 HB1 PRO 7 22.823 3.930 3.802 75 HG2 PRO 7 HG2 PRO 7 21.914 1.254 4.687 76 HG3 PRO 7 HG1 PRO 7 22.096 1.906 3.051 77 HD2 PRO 7 HD2 PRO 7 23.911 0.198 4.324 78 HD3 PRO 7 HD1 PRO 7 24.261 1.193 2.895 79 H ARG 8 HN ARG 8 23.015 4.662 7.145 80 HA ARG 8 HA ARG 8 23.663 4.102 9.592 81 HB2 ARG 8 HB2 ARG 8 20.805 4.154 8.626 82 HB3 ARG 8 HB1 ARG 8 21.265 4.244 10.327 83 HG2 ARG 8 HG2 ARG 8 22.562 6.264 9.918 84 HG3 ARG 8 HG1 ARG 8 22.254 6.148 8.185 85 HD2 ARG 8 HD2 ARG 8 20.697 7.752 9.029 86 HD3 ARG 8 HD1 ARG 8 19.774 6.284 8.736 87 HE ARG 8 HE ARG 8 20.442 7.435 11.342 88 HH11 ARG 8 HH21 ARG 8 19.199 4.777 9.502 89 HH12 ARG 8 HH22 ARG 8 18.338 4.087 10.833 90 HH21 ARG 8 HH11 ARG 8 19.314 6.532 13.086 91 HH22 ARG 8 HH12 ARG 8 18.403 5.077 12.862 92 H LEU 9 HN LEU 9 21.639 1.826 7.756 93 HA LEU 9 HA LEU 9 21.878 -0.122 9.950 94 HB2 LEU 9 HB2 LEU 9 20.211 -1.407 8.446 95 HB3 LEU 9 HB1 LEU 9 19.625 0.026 9.292 96 HG LEU 9 HG LEU 9 20.829 0.525 6.633 97 HD11 LEU 9 HD11 LEU 9 19.668 -1.400 5.920 98 HD12 LEU 9 HD12 LEU 9 18.520 -0.096 5.621 99 HD13 LEU 9 HD13 LEU 9 18.338 -1.122 7.043 100 HD21 LEU 9 HD21 LEU 9 19.614 2.140 8.270 101 HD22 LEU 9 HD22 LEU 9 18.134 1.382 7.684 102 HD23 LEU 9 HD23 LEU 9 19.194 2.228 6.559 103 H SER 10 HN SER 10 21.246 -1.377 6.861 104 HA SER 10 HA SER 10 22.753 -3.427 6.505 105 HB2 SER 10 HB2 SER 10 22.106 -1.264 4.649 106 HB3 SER 10 HB1 SER 10 23.513 -2.205 4.163 107 HG SER 10 HG SER 10 21.269 -3.565 5.122 108 H HIS 11 HN HIS 11 24.557 -3.539 7.877 109 HA HIS 11 HA HIS 11 26.865 -1.845 7.186 110 HB2 HIS 11 HB2 HIS 11 26.210 -3.564 9.579 111 HB3 HIS 11 HB1 HIS 11 27.828 -2.919 9.297 112 HD2 HIS 11 HD2 HIS 11 27.238 0.138 8.481 113 HE1 HIS 11 HE1 HIS 11 24.748 0.324 11.885 114 HE2 HIS 11 HE2 HIS 11 26.008 1.707 10.167 115 H LYS 12 HN LYS 12 26.003 -3.937 5.424 116 HA LYS 12 HA LYS 12 26.844 -6.366 5.212 117 HB2 LYS 12 HB2 LYS 12 27.232 -4.089 3.409 118 HB3 LYS 12 HB1 LYS 12 28.317 -5.444 3.093 119 HG2 LYS 12 HG2 LYS 12 26.503 -6.962 2.805 120 HG3 LYS 12 HG1 LYS 12 25.344 -5.824 3.491 121 HD2 LYS 12 HD2 LYS 12 25.186 -5.916 1.015 122 HD3 LYS 12 HD1 LYS 12 25.663 -4.315 1.582 123 HE2 LYS 12 HE2 LYS 12 27.821 -6.289 0.961 124 HE3 LYS 12 HE1 LYS 12 26.986 -5.517 -0.387 125 HZ1 LYS 12 HZ1 LYS 12 27.985 -3.587 0.021 126 HZ2 LYS 12 HZ2 LYS 12 29.049 -4.453 1.023 127 HZ3 LYS 12 HZ3 LYS 12 27.693 -3.675 1.690 128 H GLY 13 HN GLY 13 29.248 -3.756 5.317 129 HA2 GLY 13 HA2 GLY 13 31.609 -3.995 5.289 130 HA3 GLY 13 HA1 GLY 13 31.160 -4.356 6.943 131 HA PRO 14 HA PRO 14 29.889 -6.094 7.831 132 HB2 PRO 14 HB2 PRO 14 30.475 -8.001 9.657 133 HB3 PRO 14 HB1 PRO 14 29.503 -8.342 8.212 134 HG2 PRO 14 HG2 PRO 14 32.350 -8.968 8.767 135 HG3 PRO 14 HG1 PRO 14 31.138 -9.904 7.879 136 HD2 PRO 14 HD2 PRO 14 33.107 -8.321 6.697 137 HD3 PRO 14 HD1 PRO 14 31.615 -8.858 5.898 138 H MET 15 HN MET 15 33.081 -5.590 7.604 139 HA MET 15 HA MET 15 33.488 -4.827 10.411 140 HB2 MET 15 HB2 MET 15 35.884 -4.397 9.535 141 HB3 MET 15 HB1 MET 15 35.344 -6.071 9.656 142 HG2 MET 15 HG2 MET 15 34.660 -4.816 7.091 143 HG3 MET 15 HG1 MET 15 36.396 -4.895 7.388 144 HE1 MET 15 HE1 MET 15 36.229 -6.281 5.141 145 HE2 MET 15 HE2 MET 15 36.643 -7.975 5.390 146 HE3 MET 15 HE3 MET 15 37.560 -6.721 6.222 147 HA PRO 16 HA PRO 16 35.014 -3.411 11.435 148 HB2 PRO 16 HB2 PRO 16 34.673 -1.249 13.025 149 HB3 PRO 16 HB1 PRO 16 35.942 -1.325 11.787 150 HG2 PRO 16 HG2 PRO 16 33.324 0.080 11.735 151 HG3 PRO 16 HG1 PRO 16 34.891 0.581 11.081 152 HD2 PRO 16 HD2 PRO 16 32.836 -0.509 9.564 153 HD3 PRO 16 HD1 PRO 16 34.547 -0.507 9.091 154 H PHE 17 HN PHE 17 34.184 -3.043 13.912 155 HA PHE 17 HA PHE 17 32.376 -4.645 14.768 156 HB2 PHE 17 HB2 PHE 17 33.188 -2.098 15.708 157 HB3 PHE 17 HB1 PHE 17 31.445 -2.220 15.955 158 HD1 PHE 17 HD1 PHE 17 34.675 -3.988 16.545 159 HD2 PHE 17 HD2 PHE 17 30.539 -3.615 17.646 160 HE1 PHE 17 HE1 PHE 17 35.049 -5.506 18.470 161 HE2 PHE 17 HE2 PHE 17 30.914 -5.132 19.571 162 HZ PHE 17 HZ PHE 17 33.170 -6.078 19.983 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 22.965 -14.544 8.582 2 H2 LYS 1 HT2 LYS 1 22.839 -15.805 7.449 3 H3 LYS 1 HT3 LYS 1 21.529 -15.439 8.468 4 HA LYS 1 HA LYS 1 20.897 -13.623 7.285 5 HB2 LYS 1 HB2 LYS 1 23.511 -12.920 7.519 6 HB3 LYS 1 HB1 LYS 1 23.426 -13.239 5.786 7 HG2 LYS 1 HG2 LYS 1 21.476 -11.724 5.611 8 HG3 LYS 1 HG1 LYS 1 21.596 -11.382 7.336 9 HD2 LYS 1 HD2 LYS 1 24.051 -10.711 6.812 10 HD3 LYS 1 HD1 LYS 1 23.511 -10.628 5.135 11 HE2 LYS 1 HE2 LYS 1 21.748 -9.032 5.766 12 HE3 LYS 1 HE1 LYS 1 22.258 -9.126 7.452 13 HZ1 LYS 1 HZ1 LYS 1 24.436 -8.295 6.792 14 HZ2 LYS 1 HZ2 LYS 1 23.209 -7.198 6.375 15 HZ3 LYS 1 HZ3 LYS 1 23.918 -8.175 5.181 16 H PHE 2 HN PHE 2 22.844 -16.218 6.127 17 HA PHE 2 HA PHE 2 21.942 -17.839 4.580 18 HB2 PHE 2 HB2 PHE 2 19.991 -16.359 3.980 19 HB3 PHE 2 HB1 PHE 2 21.067 -15.513 2.862 20 HD1 PHE 2 HD2 PHE 2 19.628 -18.839 3.706 21 HD2 PHE 2 HD1 PHE 2 21.631 -16.451 0.752 22 HE1 PHE 2 HE2 PHE 2 19.254 -20.615 2.018 23 HE2 PHE 2 HE1 PHE 2 21.257 -18.227 -0.937 24 HZ PHE 2 HZ PHE 2 20.069 -20.310 -0.304 25 H ARG 3 HN ARG 3 22.782 -14.971 2.684 26 HA ARG 3 HA ARG 3 24.848 -14.360 1.758 27 HB2 ARG 3 HB2 ARG 3 25.884 -16.096 3.422 28 HB3 ARG 3 HB1 ARG 3 25.925 -17.140 1.996 29 HG2 ARG 3 HG2 ARG 3 27.000 -15.102 0.804 30 HG3 ARG 3 HG1 ARG 3 27.302 -14.494 2.431 31 HD2 ARG 3 HD2 ARG 3 29.203 -15.714 2.329 32 HD3 ARG 3 HD1 ARG 3 28.164 -17.098 2.634 33 HE ARG 3 HE ARG 3 29.303 -16.302 0.048 34 HH11 ARG 3 HH21 ARG 3 27.249 -18.392 1.892 35 HH12 ARG 3 HH22 ARG 3 27.196 -19.626 0.683 36 HH21 ARG 3 HH11 ARG 3 29.236 -17.919 -1.537 37 HH22 ARG 3 HH12 ARG 3 28.319 -19.359 -1.259 38 H ARG 4 HN ARG 4 25.008 -14.184 -0.389 39 HA ARG 4 HA ARG 4 23.707 -16.227 -2.049 40 HB2 ARG 4 HB2 ARG 4 24.723 -13.825 -3.388 41 HB3 ARG 4 HB1 ARG 4 23.114 -14.548 -3.431 42 HG2 ARG 4 HG2 ARG 4 22.721 -13.615 -1.120 43 HG3 ARG 4 HG1 ARG 4 24.252 -12.751 -1.272 44 HD2 ARG 4 HD2 ARG 4 23.451 -11.467 -3.123 45 HD3 ARG 4 HD1 ARG 4 22.031 -12.492 -3.308 46 HE ARG 4 HE ARG 4 20.993 -11.204 -1.696 47 HH11 ARG 4 HH21 ARG 4 24.432 -10.933 -1.429 48 HH12 ARG 4 HH22 ARG 4 24.379 -9.735 -0.179 49 HH21 ARG 4 HH11 ARG 4 20.916 -9.630 -0.060 50 HH22 ARG 4 HH12 ARG 4 22.389 -8.998 0.595 51 H GLN 5 HN GLN 5 24.752 -16.505 -4.263 52 HA GLN 5 HA GLN 5 26.796 -18.058 -4.497 53 HB2 GLN 5 HB2 GLN 5 27.642 -16.616 -6.526 54 HB3 GLN 5 HB1 GLN 5 26.054 -17.379 -6.565 55 HG2 GLN 5 HG2 GLN 5 24.953 -15.386 -6.460 56 HG3 GLN 5 HG1 GLN 5 26.112 -14.688 -5.332 57 HE21 GLN 5 HE21 GLN 5 28.387 -14.271 -6.422 58 HE22 GLN 5 HE22 GLN 5 28.335 -13.603 -7.982 59 H ARG 6 HN ARG 6 27.375 -14.583 -4.075 60 HA ARG 6 HA ARG 6 29.241 -14.255 -2.303 61 HB2 ARG 6 HB2 ARG 6 30.593 -15.767 -4.511 62 HB3 ARG 6 HB1 ARG 6 31.475 -14.451 -3.757 63 HG2 ARG 6 HG2 ARG 6 31.583 -15.473 -1.698 64 HG3 ARG 6 HG1 ARG 6 30.105 -16.395 -1.944 65 HD2 ARG 6 HD2 ARG 6 32.060 -17.880 -2.017 66 HD3 ARG 6 HD1 ARG 6 31.286 -17.821 -3.595 67 HE ARG 6 HE ARG 6 33.235 -16.903 -4.428 68 HH11 ARG 6 HH21 ARG 6 33.034 -16.424 -1.007 69 HH12 ARG 6 HH22 ARG 6 34.614 -15.727 -0.872 70 HH21 ARG 6 HH11 ARG 6 35.309 -15.992 -4.259 71 HH22 ARG 6 HH12 ARG 6 35.902 -15.482 -2.713 72 HA PRO 7 HA PRO 7 28.759 -10.768 -5.267 73 HB2 PRO 7 HB2 PRO 7 27.245 -9.154 -3.696 74 HB3 PRO 7 HB1 PRO 7 26.548 -10.447 -4.690 75 HG2 PRO 7 HG2 PRO 7 27.011 -10.350 -1.771 76 HG3 PRO 7 HG1 PRO 7 25.746 -11.176 -2.691 77 HD2 PRO 7 HD2 PRO 7 28.054 -12.378 -1.615 78 HD3 PRO 7 HD1 PRO 7 26.965 -13.103 -2.818 79 H ARG 8 HN ARG 8 28.895 -8.216 -4.427 80 HA ARG 8 HA ARG 8 31.463 -8.127 -2.997 81 HB2 ARG 8 HB2 ARG 8 30.108 -6.387 -5.010 82 HB3 ARG 8 HB1 ARG 8 31.242 -5.638 -3.886 83 HG2 ARG 8 HG2 ARG 8 32.381 -6.371 -5.957 84 HG3 ARG 8 HG1 ARG 8 32.982 -7.246 -4.549 85 HD2 ARG 8 HD2 ARG 8 32.444 -8.650 -6.630 86 HD3 ARG 8 HD1 ARG 8 31.762 -9.202 -5.105 87 HE ARG 8 HE ARG 8 29.668 -8.833 -6.011 88 HH11 ARG 8 HH21 ARG 8 32.050 -6.942 -7.660 89 HH12 ARG 8 HH22 ARG 8 30.942 -6.316 -8.833 90 HH21 ARG 8 HH11 ARG 8 28.207 -8.013 -7.544 91 HH22 ARG 8 HH12 ARG 8 28.765 -6.922 -8.767 92 H LEU 9 HN LEU 9 30.254 -8.524 -0.975 93 HA LEU 9 HA LEU 9 28.385 -7.421 0.423 94 HB2 LEU 9 HB2 LEU 9 31.180 -7.954 1.104 95 HB3 LEU 9 HB1 LEU 9 30.423 -6.773 2.170 96 HG LEU 9 HG LEU 9 30.157 -9.148 2.947 97 HD11 LEU 9 HD11 LEU 9 28.182 -7.100 2.734 98 HD12 LEU 9 HD12 LEU 9 28.316 -8.357 3.962 99 HD13 LEU 9 HD13 LEU 9 27.374 -8.650 2.500 100 HD21 LEU 9 HD21 LEU 9 28.043 -9.683 0.960 101 HD22 LEU 9 HD22 LEU 9 29.263 -10.769 1.627 102 HD23 LEU 9 HD23 LEU 9 29.678 -9.686 0.299 103 H SER 10 HN SER 10 27.392 -5.509 0.300 104 HA SER 10 HA SER 10 29.020 -3.060 0.081 105 HB2 SER 10 HB2 SER 10 26.554 -2.145 -0.337 106 HB3 SER 10 HB1 SER 10 27.499 -2.880 -1.629 107 HG SER 10 HG SER 10 26.187 -4.530 -1.631 108 H HIS 11 HN HIS 11 25.748 -3.385 1.315 109 HA HIS 11 HA HIS 11 25.405 -1.629 3.177 110 HB2 HIS 11 HB2 HIS 11 24.947 -4.139 4.552 111 HB3 HIS 11 HB1 HIS 11 23.784 -2.965 3.938 112 HD2 HIS 11 HD2 HIS 11 25.947 -5.924 2.362 113 HE1 HIS 11 HE1 HIS 11 22.397 -5.443 0.128 114 HE2 HIS 11 HE2 HIS 11 24.508 -6.832 0.381 115 H LYS 12 HN LYS 12 26.639 -0.639 4.600 116 HA LYS 12 HA LYS 12 29.011 -0.850 5.589 117 HB2 LYS 12 HB2 LYS 12 26.764 -0.644 7.593 118 HB3 LYS 12 HB1 LYS 12 28.364 0.094 7.683 119 HG2 LYS 12 HG2 LYS 12 27.412 0.997 5.246 120 HG3 LYS 12 HG1 LYS 12 25.968 1.008 6.259 121 HD2 LYS 12 HD2 LYS 12 26.982 3.142 6.583 122 HD3 LYS 12 HD1 LYS 12 27.386 2.204 8.021 123 HE2 LYS 12 HE2 LYS 12 29.543 2.719 7.594 124 HE3 LYS 12 HE1 LYS 12 29.441 1.594 6.241 125 HZ1 LYS 12 HZ1 LYS 12 29.667 3.284 4.854 126 HZ2 LYS 12 HZ2 LYS 12 29.793 4.363 6.161 127 HZ3 LYS 12 HZ3 LYS 12 28.274 4.024 5.477 128 H GLY 13 HN GLY 13 29.757 -3.045 5.376 129 HA2 GLY 13 HA2 GLY 13 30.147 -4.395 7.788 130 HA3 GLY 13 HA1 GLY 13 28.811 -5.192 6.962 131 HA PRO 14 HA PRO 14 30.010 -6.840 8.098 132 HB2 PRO 14 HB2 PRO 14 32.012 -8.550 8.794 133 HB3 PRO 14 HB1 PRO 14 30.737 -8.970 7.635 134 HG2 PRO 14 HG2 PRO 14 33.561 -8.255 7.154 135 HG3 PRO 14 HG1 PRO 14 32.488 -9.319 6.237 136 HD2 PRO 14 HD2 PRO 14 33.164 -6.678 5.545 137 HD3 PRO 14 HD1 PRO 14 31.829 -7.625 4.858 138 H MET 15 HN MET 15 33.299 -5.677 7.566 139 HA MET 15 HA MET 15 33.506 -4.885 10.389 140 HB2 MET 15 HB2 MET 15 35.783 -4.377 8.571 141 HB3 MET 15 HB1 MET 15 35.770 -5.078 10.188 142 HG2 MET 15 HG2 MET 15 35.014 -6.476 7.611 143 HG3 MET 15 HG1 MET 15 36.429 -6.799 8.612 144 HE1 MET 15 HE1 MET 15 35.490 -9.284 8.238 145 HE2 MET 15 HE2 MET 15 34.974 -9.971 9.776 146 HE3 MET 15 HE3 MET 15 36.421 -8.968 9.709 147 HA PRO 16 HA PRO 16 34.907 -3.361 11.466 148 HB2 PRO 16 HB2 PRO 16 34.337 -1.225 13.029 149 HB3 PRO 16 HB1 PRO 16 35.667 -1.214 11.855 150 HG2 PRO 16 HG2 PRO 16 32.962 -0.001 11.663 151 HG3 PRO 16 HG1 PRO 16 34.521 0.612 11.088 152 HD2 PRO 16 HD2 PRO 16 32.632 -0.620 9.472 153 HD3 PRO 16 HD1 PRO 16 34.364 -0.507 9.091 154 H PHE 17 HN PHE 17 33.926 -3.071 13.913 155 HA PHE 17 HA PHE 17 31.203 -4.191 13.740 156 HB2 PHE 17 HB2 PHE 17 33.045 -4.349 16.122 157 HB3 PHE 17 HB1 PHE 17 31.655 -5.368 15.742 158 HD1 PHE 17 HD2 PHE 17 31.780 -6.712 13.502 159 HD2 PHE 17 HD1 PHE 17 35.196 -5.051 15.508 160 HE1 PHE 17 HE2 PHE 17 33.261 -8.284 12.282 161 HE2 PHE 17 HE1 PHE 17 36.676 -6.624 14.289 162 HZ PHE 17 HZ PHE 17 35.709 -8.240 12.676 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 10.502 1.733 20.811 2 H2 LYS 1 HT2 LYS 1 10.600 2.360 22.387 3 H3 LYS 1 HT3 LYS 1 11.941 2.454 21.347 4 HA LYS 1 HA LYS 1 9.348 3.793 20.816 5 HB2 LYS 1 HB2 LYS 1 10.189 5.760 21.773 6 HB3 LYS 1 HB1 LYS 1 10.749 4.526 22.903 7 HG2 LYS 1 HG2 LYS 1 12.872 4.437 21.403 8 HG3 LYS 1 HG1 LYS 1 12.318 5.996 20.792 9 HD2 LYS 1 HD2 LYS 1 13.538 6.786 22.563 10 HD3 LYS 1 HD1 LYS 1 12.049 6.440 23.442 11 HE2 LYS 1 HE2 LYS 1 13.860 5.432 24.676 12 HE3 LYS 1 HE1 LYS 1 12.963 4.127 23.899 13 HZ1 LYS 1 HZ1 LYS 1 15.236 3.719 23.504 14 HZ2 LYS 1 HZ2 LYS 1 15.532 5.326 23.039 15 HZ3 LYS 1 HZ3 LYS 1 14.610 4.306 22.041 16 H PHE 2 HN PHE 2 10.071 5.842 19.448 17 HA PHE 2 HA PHE 2 10.461 5.381 16.906 18 HB2 PHE 2 HB2 PHE 2 10.443 7.648 18.001 19 HB3 PHE 2 HB1 PHE 2 12.183 7.475 18.233 20 HD1 PHE 2 HD1 PHE 2 13.670 7.126 16.212 21 HD2 PHE 2 HD2 PHE 2 9.535 8.242 15.883 22 HE1 PHE 2 HE1 PHE 2 14.056 7.865 13.877 23 HE2 PHE 2 HE2 PHE 2 9.920 8.982 13.548 24 HZ PHE 2 HZ PHE 2 12.182 8.794 12.545 25 H ARG 3 HN ARG 3 11.719 4.058 15.766 26 HA ARG 3 HA ARG 3 14.500 3.610 16.645 27 HB2 ARG 3 HB2 ARG 3 14.327 1.616 15.069 28 HB3 ARG 3 HB1 ARG 3 13.336 1.541 16.526 29 HG2 ARG 3 HG2 ARG 3 11.355 1.946 15.364 30 HG3 ARG 3 HG1 ARG 3 12.186 2.738 14.025 31 HD2 ARG 3 HD2 ARG 3 12.847 -0.121 14.531 32 HD3 ARG 3 HD1 ARG 3 11.264 0.224 13.843 33 HE ARG 3 HE ARG 3 13.751 0.367 12.471 34 HH11 ARG 3 HH21 ARG 3 10.692 1.941 12.842 35 HH12 ARG 3 HH22 ARG 3 10.691 2.616 11.247 36 HH21 ARG 3 HH11 ARG 3 13.760 1.255 10.380 37 HH22 ARG 3 HH12 ARG 3 12.428 2.228 9.854 38 H ARG 4 HN ARG 4 16.195 3.891 15.271 39 HA ARG 4 HA ARG 4 16.589 5.879 13.623 40 HB2 ARG 4 HB2 ARG 4 18.071 3.752 14.093 41 HB3 ARG 4 HB1 ARG 4 17.523 3.283 12.484 42 HG2 ARG 4 HG2 ARG 4 19.391 4.514 11.904 43 HG3 ARG 4 HG1 ARG 4 18.185 5.801 11.915 44 HD2 ARG 4 HD2 ARG 4 19.870 6.722 13.241 45 HD3 ARG 4 HD1 ARG 4 18.813 6.001 14.452 46 HE ARG 4 HE ARG 4 20.882 4.207 13.537 47 HH11 ARG 4 HH21 ARG 4 20.051 6.788 15.688 48 HH12 ARG 4 HH22 ARG 4 21.262 6.386 16.859 49 HH21 ARG 4 HH11 ARG 4 22.472 3.673 15.068 50 HH22 ARG 4 HH12 ARG 4 22.633 4.623 16.508 51 H GLN 5 HN GLN 5 15.263 6.774 12.191 52 HA GLN 5 HA GLN 5 13.197 6.169 10.766 53 HB2 GLN 5 HB2 GLN 5 14.501 7.208 8.657 54 HB3 GLN 5 HB1 GLN 5 13.972 8.174 10.035 55 HG2 GLN 5 HG2 GLN 5 16.132 8.120 11.036 56 HG3 GLN 5 HG1 GLN 5 16.680 6.838 9.959 57 HE21 GLN 5 HE21 GLN 5 15.859 7.820 7.452 58 HE22 GLN 5 HE22 GLN 5 16.669 9.275 7.125 59 H ARG 6 HN ARG 6 16.387 5.096 9.564 60 HA ARG 6 HA ARG 6 15.020 3.197 7.787 61 HB2 ARG 6 HB2 ARG 6 17.751 4.448 7.783 62 HB3 ARG 6 HB1 ARG 6 17.434 2.984 6.854 63 HG2 ARG 6 HG2 ARG 6 15.432 5.153 6.560 64 HG3 ARG 6 HG1 ARG 6 17.024 5.479 5.874 65 HD2 ARG 6 HD2 ARG 6 15.341 3.024 5.301 66 HD3 ARG 6 HD1 ARG 6 15.533 4.402 4.221 67 HE ARG 6 HE ARG 6 17.431 2.274 4.638 68 HH11 ARG 6 HH21 ARG 6 16.991 5.607 3.818 69 HH12 ARG 6 HH22 ARG 6 18.460 5.720 2.909 70 HH21 ARG 6 HH11 ARG 6 19.360 2.415 3.448 71 HH22 ARG 6 HH12 ARG 6 19.801 3.912 2.699 72 HA PRO 7 HA PRO 7 16.008 -0.448 10.122 73 HB2 PRO 7 HB2 PRO 7 17.577 -1.383 7.760 74 HB3 PRO 7 HB1 PRO 7 16.318 -2.223 8.683 75 HG2 PRO 7 HG2 PRO 7 15.862 -1.133 6.276 76 HG3 PRO 7 HG1 PRO 7 14.626 -1.230 7.539 77 HD2 PRO 7 HD2 PRO 7 16.050 1.144 6.510 78 HD3 PRO 7 HD1 PRO 7 14.510 1.034 7.389 79 H ARG 8 HN ARG 8 18.042 -1.957 10.540 80 HA ARG 8 HA ARG 8 20.278 -0.154 11.167 81 HB2 ARG 8 HB2 ARG 8 20.246 -2.949 12.186 82 HB3 ARG 8 HB1 ARG 8 20.714 -1.459 13.000 83 HG2 ARG 8 HG2 ARG 8 17.859 -2.300 12.390 84 HG3 ARG 8 HG1 ARG 8 18.643 -2.405 13.962 85 HD2 ARG 8 HD2 ARG 8 17.971 -0.307 14.368 86 HD3 ARG 8 HD1 ARG 8 19.076 0.235 13.113 87 HE ARG 8 HE ARG 8 16.906 -0.465 11.675 88 HH11 ARG 8 HH21 ARG 8 17.328 1.386 14.569 89 HH12 ARG 8 HH22 ARG 8 15.958 2.405 14.281 90 HH21 ARG 8 HH11 ARG 8 15.106 0.869 11.292 91 HH22 ARG 8 HH12 ARG 8 14.701 2.112 12.426 92 H LEU 9 HN LEU 9 20.008 -0.947 8.496 93 HA LEU 9 HA LEU 9 21.036 -2.946 7.218 94 HB2 LEU 9 HB2 LEU 9 22.423 -0.265 7.042 95 HB3 LEU 9 HB1 LEU 9 22.392 -1.508 5.793 96 HG LEU 9 HG LEU 9 19.949 -0.093 6.908 97 HD11 LEU 9 HD11 LEU 9 21.528 1.285 5.470 98 HD12 LEU 9 HD12 LEU 9 19.885 1.132 4.848 99 HD13 LEU 9 HD13 LEU 9 21.184 0.160 4.156 100 HD21 LEU 9 HD21 LEU 9 20.380 -2.322 4.942 101 HD22 LEU 9 HD22 LEU 9 19.057 -1.191 4.664 102 HD23 LEU 9 HD23 LEU 9 19.113 -2.131 6.154 103 H SER 10 HN SER 10 22.476 -4.497 7.584 104 HA SER 10 HA SER 10 24.853 -3.886 9.217 105 HB2 SER 10 HB2 SER 10 23.199 -5.775 9.815 106 HB3 SER 10 HB1 SER 10 23.910 -6.643 8.458 107 HG SER 10 HG SER 10 25.231 -7.197 10.053 108 H HIS 11 HN HIS 11 25.307 -2.838 6.907 109 HA HIS 11 HA HIS 11 25.998 -3.744 4.587 110 HB2 HIS 11 HB2 HIS 11 27.092 -1.786 6.174 111 HB3 HIS 11 HB1 HIS 11 28.485 -2.803 5.806 112 HD2 HIS 11 HD2 HIS 11 29.629 -1.966 3.449 113 HE1 HIS 11 HE1 HIS 11 26.130 -0.631 1.499 114 HE2 HIS 11 HE2 HIS 11 28.645 -0.901 1.277 115 H LYS 12 HN LYS 12 26.339 -5.812 4.049 116 HA LYS 12 HA LYS 12 27.278 -8.001 5.033 117 HB2 LYS 12 HB2 LYS 12 28.461 -8.579 2.957 118 HB3 LYS 12 HB1 LYS 12 26.941 -7.748 2.630 119 HG2 LYS 12 HG2 LYS 12 28.389 -5.584 2.614 120 HG3 LYS 12 HG1 LYS 12 29.752 -6.686 2.408 121 HD2 LYS 12 HD2 LYS 12 28.437 -7.722 0.472 122 HD3 LYS 12 HD1 LYS 12 27.365 -6.325 0.587 123 HE2 LYS 12 HE2 LYS 12 30.114 -6.501 -0.464 124 HE3 LYS 12 HE1 LYS 12 28.838 -5.340 -0.835 125 HZ1 LYS 12 HZ1 LYS 12 29.284 -4.343 1.393 126 HZ2 LYS 12 HZ2 LYS 12 30.552 -4.172 0.274 127 HZ3 LYS 12 HZ3 LYS 12 30.655 -5.337 1.507 128 H GLY 13 HN GLY 13 29.571 -5.446 4.128 129 HA2 GLY 13 HA2 GLY 13 31.930 -5.495 4.385 130 HA3 GLY 13 HA1 GLY 13 31.331 -5.124 5.990 131 HA PRO 14 HA PRO 14 30.041 -6.382 7.461 132 HB2 PRO 14 HB2 PRO 14 30.505 -7.246 9.982 133 HB3 PRO 14 HB1 PRO 14 29.690 -8.255 8.771 134 HG2 PRO 14 HG2 PRO 14 32.485 -8.372 9.761 135 HG3 PRO 14 HG1 PRO 14 31.397 -9.684 9.283 136 HD2 PRO 14 HD2 PRO 14 33.430 -8.629 7.685 137 HD3 PRO 14 HD1 PRO 14 32.052 -9.579 7.091 138 H MET 15 HN MET 15 33.212 -6.729 9.042 139 HA MET 15 HA MET 15 33.593 -4.850 10.760 140 HB2 MET 15 HB2 MET 15 35.285 -5.663 8.489 141 HB3 MET 15 HB1 MET 15 35.765 -4.178 9.311 142 HG2 MET 15 HG2 MET 15 36.765 -6.298 10.278 143 HG3 MET 15 HG1 MET 15 35.889 -5.297 11.436 144 HE1 MET 15 HE1 MET 15 36.322 -7.241 12.681 145 HE2 MET 15 HE2 MET 15 36.195 -8.852 11.980 146 HE3 MET 15 HE3 MET 15 34.958 -8.286 13.099 147 HA PRO 16 HA PRO 16 34.963 -3.130 11.460 148 HB2 PRO 16 HB2 PRO 16 34.420 -0.831 12.790 149 HB3 PRO 16 HB1 PRO 16 35.629 -0.919 11.494 150 HG2 PRO 16 HG2 PRO 16 32.852 0.136 11.424 151 HG3 PRO 16 HG1 PRO 16 34.311 0.736 10.619 152 HD2 PRO 16 HD2 PRO 16 32.353 -0.781 9.373 153 HD3 PRO 16 HD1 PRO 16 34.033 -0.652 8.811 154 H PHE 17 HN PHE 17 34.407 -3.504 13.684 155 HA PHE 17 HA PHE 17 32.505 -5.003 14.526 156 HB2 PHE 17 HB2 PHE 17 34.079 -3.234 15.870 157 HB3 PHE 17 HB1 PHE 17 32.468 -2.649 16.287 158 HD1 PHE 17 HD1 PHE 17 34.773 -5.533 16.440 159 HD2 PHE 17 HD2 PHE 17 30.931 -3.996 17.592 160 HE1 PHE 17 HE1 PHE 17 34.501 -7.409 18.037 161 HE2 PHE 17 HE2 PHE 17 30.659 -5.873 19.190 162 HZ PHE 17 HZ PHE 17 32.443 -7.580 19.413 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 39.501 -21.813 -11.091 2 H2 LYS 1 HT2 LYS 1 38.533 -22.230 -9.759 3 H3 LYS 1 HT3 LYS 1 38.541 -20.634 -10.338 4 HA LYS 1 HA LYS 1 37.819 -22.645 -12.292 5 HB2 LYS 1 HB2 LYS 1 35.511 -22.830 -11.391 6 HB3 LYS 1 HB1 LYS 1 36.699 -23.550 -10.304 7 HG2 LYS 1 HG2 LYS 1 36.743 -21.406 -9.012 8 HG3 LYS 1 HG1 LYS 1 35.445 -20.801 -10.044 9 HD2 LYS 1 HD2 LYS 1 34.113 -21.687 -8.409 10 HD3 LYS 1 HD1 LYS 1 34.381 -23.182 -9.305 11 HE2 LYS 1 HE2 LYS 1 36.473 -23.483 -7.829 12 HE3 LYS 1 HE1 LYS 1 35.778 -22.227 -6.805 13 HZ1 LYS 1 HZ1 LYS 1 33.819 -23.541 -6.500 14 HZ2 LYS 1 HZ2 LYS 1 35.170 -24.499 -6.118 15 HZ3 LYS 1 HZ3 LYS 1 34.365 -24.713 -7.599 16 H PHE 2 HN PHE 2 35.902 -21.764 -13.497 17 HA PHE 2 HA PHE 2 36.180 -19.535 -14.830 18 HB2 PHE 2 HB2 PHE 2 34.107 -21.151 -14.636 19 HB3 PHE 2 HB1 PHE 2 33.435 -19.822 -13.691 20 HD1 PHE 2 HD1 PHE 2 33.441 -17.477 -14.715 21 HD2 PHE 2 HD2 PHE 2 34.195 -21.037 -16.996 22 HE1 PHE 2 HE1 PHE 2 32.935 -16.244 -16.806 23 HE2 PHE 2 HE2 PHE 2 33.689 -19.804 -19.088 24 HZ PHE 2 HZ PHE 2 33.059 -17.408 -18.993 25 H ARG 3 HN ARG 3 37.194 -17.785 -13.923 26 HA ARG 3 HA ARG 3 35.823 -16.401 -11.708 27 HB2 ARG 3 HB2 ARG 3 38.148 -15.054 -11.927 28 HB3 ARG 3 HB1 ARG 3 37.957 -16.486 -10.922 29 HG2 ARG 3 HG2 ARG 3 39.963 -16.702 -12.305 30 HG3 ARG 3 HG1 ARG 3 38.772 -17.895 -12.810 31 HD2 ARG 3 HD2 ARG 3 39.775 -16.799 -14.766 32 HD3 ARG 3 HD1 ARG 3 38.068 -16.391 -14.652 33 HE ARG 3 HE ARG 3 39.597 -14.430 -13.295 34 HH11 ARG 3 HH21 ARG 3 38.882 -15.642 -16.455 35 HH12 ARG 3 HH22 ARG 3 39.147 -14.125 -17.249 36 HH21 ARG 3 HH11 ARG 3 39.947 -12.437 -14.328 37 HH22 ARG 3 HH12 ARG 3 39.750 -12.311 -16.044 38 H ARG 4 HN ARG 4 34.208 -15.614 -13.203 39 HA ARG 4 HA ARG 4 34.142 -14.272 -15.444 40 HB2 ARG 4 HB2 ARG 4 33.046 -13.308 -12.810 41 HB3 ARG 4 HB1 ARG 4 32.690 -12.487 -14.331 42 HG2 ARG 4 HG2 ARG 4 32.357 -15.415 -14.429 43 HG3 ARG 4 HG1 ARG 4 31.242 -14.593 -13.336 44 HD2 ARG 4 HD2 ARG 4 31.715 -13.668 -16.175 45 HD3 ARG 4 HD1 ARG 4 30.457 -14.826 -15.753 46 HE ARG 4 HE ARG 4 30.043 -12.713 -14.046 47 HH11 ARG 4 HH21 ARG 4 30.337 -13.147 -17.465 48 HH12 ARG 4 HH22 ARG 4 29.278 -11.836 -17.863 49 HH21 ARG 4 HH11 ARG 4 28.653 -10.993 -14.557 50 HH22 ARG 4 HH12 ARG 4 28.324 -10.616 -16.216 51 H GLN 5 HN GLN 5 35.095 -12.663 -16.499 52 HA GLN 5 HA GLN 5 37.381 -11.483 -16.288 53 HB2 GLN 5 HB2 GLN 5 36.022 -9.180 -16.838 54 HB3 GLN 5 HB1 GLN 5 36.361 -10.451 -18.012 55 HG2 GLN 5 HG2 GLN 5 34.212 -11.455 -17.683 56 HG3 GLN 5 HG1 GLN 5 33.892 -10.459 -16.264 57 HE21 GLN 5 HE21 GLN 5 31.875 -9.831 -17.568 58 HE22 GLN 5 HE22 GLN 5 32.030 -8.576 -18.701 59 H ARG 6 HN ARG 6 34.652 -9.939 -14.575 60 HA ARG 6 HA ARG 6 36.589 -8.568 -12.831 61 HB2 ARG 6 HB2 ARG 6 34.096 -7.811 -14.062 62 HB3 ARG 6 HB1 ARG 6 34.004 -7.612 -12.312 63 HG2 ARG 6 HG2 ARG 6 34.883 -5.568 -13.370 64 HG3 ARG 6 HG1 ARG 6 36.109 -6.318 -12.348 65 HD2 ARG 6 HD2 ARG 6 36.117 -7.298 -15.122 66 HD3 ARG 6 HD1 ARG 6 36.486 -5.582 -14.974 67 HE ARG 6 HE ARG 6 38.194 -7.741 -14.223 68 HH11 ARG 6 HH21 ARG 6 37.140 -4.570 -13.324 69 HH12 ARG 6 HH22 ARG 6 38.609 -4.166 -12.500 70 HH21 ARG 6 HH11 ARG 6 40.121 -7.220 -13.141 71 HH22 ARG 6 HH12 ARG 6 40.297 -5.665 -12.396 72 HA PRO 7 HA PRO 7 35.328 -11.963 -9.968 73 HB2 PRO 7 HB2 PRO 7 36.946 -10.201 -8.168 74 HB3 PRO 7 HB1 PRO 7 36.980 -11.966 -8.347 75 HG2 PRO 7 HG2 PRO 7 38.872 -10.429 -9.410 76 HG3 PRO 7 HG1 PRO 7 38.287 -11.887 -10.230 77 HD2 PRO 7 HD2 PRO 7 37.783 -9.030 -10.893 78 HD3 PRO 7 HD1 PRO 7 37.816 -10.449 -11.962 79 H ARG 8 HN ARG 8 34.342 -11.875 -7.700 80 HA ARG 8 HA ARG 8 32.423 -9.647 -7.619 81 HB2 ARG 8 HB2 ARG 8 32.351 -12.284 -6.135 82 HB3 ARG 8 HB1 ARG 8 31.046 -11.103 -6.256 83 HG2 ARG 8 HG2 ARG 8 30.375 -12.417 -8.001 84 HG3 ARG 8 HG1 ARG 8 31.587 -11.494 -8.890 85 HD2 ARG 8 HD2 ARG 8 31.889 -13.915 -9.247 86 HD3 ARG 8 HD1 ARG 8 33.272 -13.223 -8.405 87 HE ARG 8 HE ARG 8 31.435 -14.162 -6.484 88 HH11 ARG 8 HH21 ARG 8 33.554 -15.295 -8.974 89 HH12 ARG 8 HH22 ARG 8 33.858 -16.821 -8.213 90 HH21 ARG 8 HH11 ARG 8 31.827 -16.162 -5.480 91 HH22 ARG 8 HH12 ARG 8 32.880 -17.312 -6.235 92 H LEU 9 HN LEU 9 34.450 -8.457 -6.784 93 HA LEU 9 HA LEU 9 35.909 -8.477 -4.653 94 HB2 LEU 9 HB2 LEU 9 33.906 -6.234 -4.748 95 HB3 LEU 9 HB1 LEU 9 35.609 -6.173 -4.291 96 HG LEU 9 HG LEU 9 34.482 -6.663 -7.060 97 HD11 LEU 9 HD11 LEU 9 34.517 -4.319 -6.484 98 HD12 LEU 9 HD12 LEU 9 35.890 -4.620 -7.549 99 HD13 LEU 9 HD13 LEU 9 36.143 -4.456 -5.812 100 HD21 LEU 9 HD21 LEU 9 37.247 -7.008 -5.907 101 HD22 LEU 9 HD22 LEU 9 37.032 -6.581 -7.605 102 HD23 LEU 9 HD23 LEU 9 36.357 -8.087 -6.983 103 H SER 10 HN SER 10 35.879 -8.931 -2.536 104 HA SER 10 HA SER 10 33.260 -9.316 -1.236 105 HB2 SER 10 HB2 SER 10 34.636 -10.611 0.448 106 HB3 SER 10 HB1 SER 10 34.580 -11.306 -1.170 107 HG SER 10 HG SER 10 36.609 -9.503 -0.382 108 H HIS 11 HN HIS 11 33.916 -6.718 -1.465 109 HA HIS 11 HA HIS 11 35.364 -5.132 -0.029 110 HB2 HIS 11 HB2 HIS 11 32.985 -4.708 -1.013 111 HB3 HIS 11 HB1 HIS 11 32.459 -4.907 0.658 112 HD2 HIS 11 HD2 HIS 11 33.067 -2.746 2.343 113 HE1 HIS 11 HE1 HIS 11 35.258 -0.494 -0.478 114 HE2 HIS 11 HE2 HIS 11 34.247 -0.468 1.852 115 H LYS 12 HN LYS 12 36.512 -6.039 1.654 116 HA LYS 12 HA LYS 12 36.176 -7.512 3.739 117 HB2 LYS 12 HB2 LYS 12 37.445 -5.987 5.177 118 HB3 LYS 12 HB1 LYS 12 38.078 -5.998 3.537 119 HG2 LYS 12 HG2 LYS 12 37.874 -3.757 3.532 120 HG3 LYS 12 HG1 LYS 12 36.135 -4.005 3.454 121 HD2 LYS 12 HD2 LYS 12 36.466 -4.245 6.131 122 HD3 LYS 12 HD1 LYS 12 37.841 -3.205 5.768 123 HE2 LYS 12 HE2 LYS 12 36.084 -1.851 4.362 124 HE3 LYS 12 HE1 LYS 12 34.913 -2.675 5.392 125 HZ1 LYS 12 HZ1 LYS 12 35.475 -1.427 7.128 126 HZ2 LYS 12 HZ2 LYS 12 36.279 -0.412 6.028 127 HZ3 LYS 12 HZ3 LYS 12 37.137 -1.622 6.857 128 H GLY 13 HN GLY 13 34.174 -7.989 4.519 129 HA2 GLY 13 HA2 GLY 13 32.887 -5.934 6.198 130 HA3 GLY 13 HA1 GLY 13 31.923 -6.886 5.074 131 HA PRO 14 HA PRO 14 30.550 -6.322 6.876 132 HB2 PRO 14 HB2 PRO 14 29.473 -6.247 9.358 133 HB3 PRO 14 HB1 PRO 14 29.006 -7.469 8.159 134 HG2 PRO 14 HG2 PRO 14 30.802 -7.712 10.511 135 HG3 PRO 14 HG1 PRO 14 29.666 -8.886 9.826 136 HD2 PRO 14 HD2 PRO 14 32.424 -8.907 9.407 137 HD3 PRO 14 HD1 PRO 14 31.231 -9.728 8.379 138 H MET 15 HN MET 15 33.209 -6.652 8.959 139 HA MET 15 HA MET 15 33.580 -4.805 10.714 140 HB2 MET 15 HB2 MET 15 35.301 -5.527 8.417 141 HB3 MET 15 HB1 MET 15 35.785 -4.124 9.372 142 HG2 MET 15 HG2 MET 15 36.754 -6.272 10.222 143 HG3 MET 15 HG1 MET 15 35.759 -5.439 11.416 144 HE1 MET 15 HE1 MET 15 35.545 -9.505 11.426 145 HE2 MET 15 HE2 MET 15 36.677 -8.184 11.703 146 HE3 MET 15 HE3 MET 15 36.522 -8.879 10.091 147 HA PRO 16 HA PRO 16 34.956 -3.107 11.457 148 HB2 PRO 16 HB2 PRO 16 34.420 -0.827 12.820 149 HB3 PRO 16 HB1 PRO 16 35.637 -0.903 11.531 150 HG2 PRO 16 HG2 PRO 16 32.869 0.176 11.460 151 HG3 PRO 16 HG1 PRO 16 34.339 0.778 10.676 152 HD2 PRO 16 HD2 PRO 16 32.379 -0.705 9.389 153 HD3 PRO 16 HD1 PRO 16 34.063 -0.577 8.842 154 H PHE 17 HN PHE 17 34.326 -3.984 13.382 155 HA PHE 17 HA PHE 17 32.226 -5.284 14.067 156 HB2 PHE 17 HB2 PHE 17 33.081 -3.238 16.101 157 HB3 PHE 17 HB1 PHE 17 32.558 -4.902 16.368 158 HD1 PHE 17 HD2 PHE 17 34.027 -6.801 15.749 159 HD2 PHE 17 HD1 PHE 17 35.337 -2.724 15.412 160 HE1 PHE 17 HE2 PHE 17 36.377 -7.572 15.562 161 HE2 PHE 17 HE1 PHE 17 37.687 -3.494 15.224 162 HZ PHE 17 HZ PHE 17 38.206 -5.918 15.299 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 31.071 0.592 -14.852 2 H2 LYS 1 HT2 LYS 1 32.428 0.423 -13.846 3 H3 LYS 1 HT3 LYS 1 31.015 1.161 -13.256 4 HA LYS 1 HA LYS 1 30.133 -0.767 -12.662 5 HB2 LYS 1 HB2 LYS 1 29.341 -1.182 -14.890 6 HB3 LYS 1 HB1 LYS 1 30.955 -1.630 -15.445 7 HG2 LYS 1 HG2 LYS 1 30.915 -3.684 -14.326 8 HG3 LYS 1 HG1 LYS 1 29.674 -3.152 -13.191 9 HD2 LYS 1 HD2 LYS 1 28.795 -4.745 -14.903 10 HD3 LYS 1 HD1 LYS 1 27.990 -3.177 -14.952 11 HE2 LYS 1 HE2 LYS 1 30.409 -3.557 -16.665 12 HE3 LYS 1 HE1 LYS 1 28.906 -4.325 -17.176 13 HZ1 LYS 1 HZ1 LYS 1 28.886 -2.202 -18.132 14 HZ2 LYS 1 HZ2 LYS 1 29.421 -1.449 -16.706 15 HZ3 LYS 1 HZ3 LYS 1 27.847 -2.082 -16.796 16 H PHE 2 HN PHE 2 31.190 -1.666 -11.036 17 HA PHE 2 HA PHE 2 33.687 -2.058 -10.375 18 HB2 PHE 2 HB2 PHE 2 31.295 -3.685 -9.919 19 HB3 PHE 2 HB1 PHE 2 32.806 -4.568 -9.704 20 HD1 PHE 2 HD1 PHE 2 34.616 -3.534 -8.214 21 HD2 PHE 2 HD2 PHE 2 30.553 -2.141 -8.290 22 HE1 PHE 2 HE1 PHE 2 34.957 -2.417 -6.025 23 HE2 PHE 2 HE2 PHE 2 30.894 -1.025 -6.102 24 HZ PHE 2 HZ PHE 2 33.096 -1.163 -4.970 25 H ARG 3 HN ARG 3 35.381 -2.495 -11.665 26 HA ARG 3 HA ARG 3 35.231 -4.831 -13.463 27 HB2 ARG 3 HB2 ARG 3 37.186 -3.822 -14.598 28 HB3 ARG 3 HB1 ARG 3 35.795 -2.740 -14.585 29 HG2 ARG 3 HG2 ARG 3 37.242 -1.202 -13.753 30 HG3 ARG 3 HG1 ARG 3 37.054 -2.070 -12.231 31 HD2 ARG 3 HD2 ARG 3 39.440 -1.766 -12.813 32 HD3 ARG 3 HD1 ARG 3 38.995 -3.467 -12.757 33 HE ARG 3 HE ARG 3 38.877 -2.183 -15.380 34 HH11 ARG 3 HH21 ARG 3 40.604 -4.122 -13.090 35 HH12 ARG 3 HH22 ARG 3 41.639 -4.841 -14.277 36 HH21 ARG 3 HH11 ARG 3 40.235 -3.121 -16.938 37 HH22 ARG 3 HH12 ARG 3 41.433 -4.274 -16.454 38 H ARG 4 HN ARG 4 36.477 -3.795 -10.520 39 HA ARG 4 HA ARG 4 38.911 -4.525 -9.950 40 HB2 ARG 4 HB2 ARG 4 36.382 -5.037 -8.574 41 HB3 ARG 4 HB1 ARG 4 37.662 -6.153 -8.102 42 HG2 ARG 4 HG2 ARG 4 38.138 -3.172 -8.242 43 HG3 ARG 4 HG1 ARG 4 37.503 -3.945 -6.789 44 HD2 ARG 4 HD2 ARG 4 39.848 -5.299 -7.949 45 HD3 ARG 4 HD1 ARG 4 40.171 -3.673 -7.356 46 HE ARG 4 HE ARG 4 39.581 -5.994 -5.758 47 HH11 ARG 4 HH21 ARG 4 39.338 -2.550 -5.998 48 HH12 ARG 4 HH22 ARG 4 39.300 -2.296 -4.285 49 HH21 ARG 4 HH11 ARG 4 39.538 -5.667 -3.511 50 HH22 ARG 4 HH12 ARG 4 39.414 -4.060 -2.878 51 H GLN 5 HN GLN 5 39.791 -5.764 -11.614 52 HA GLN 5 HA GLN 5 39.441 -8.004 -12.842 53 HB2 GLN 5 HB2 GLN 5 41.782 -7.019 -11.367 54 HB3 GLN 5 HB1 GLN 5 41.828 -8.738 -11.769 55 HG2 GLN 5 HG2 GLN 5 41.598 -8.322 -14.078 56 HG3 GLN 5 HG1 GLN 5 41.061 -6.662 -13.812 57 HE21 GLN 5 HE21 GLN 5 42.978 -5.678 -12.047 58 HE22 GLN 5 HE22 GLN 5 44.513 -5.722 -12.773 59 H ARG 6 HN ARG 6 40.418 -8.190 -9.415 60 HA ARG 6 HA ARG 6 39.442 -10.951 -9.378 61 HB2 ARG 6 HB2 ARG 6 40.621 -10.892 -7.056 62 HB3 ARG 6 HB1 ARG 6 41.609 -10.964 -8.515 63 HG2 ARG 6 HG2 ARG 6 40.878 -8.234 -7.648 64 HG3 ARG 6 HG1 ARG 6 41.940 -9.105 -6.541 65 HD2 ARG 6 HD2 ARG 6 43.560 -9.493 -8.269 66 HD3 ARG 6 HD1 ARG 6 42.460 -8.913 -9.515 67 HE ARG 6 HE ARG 6 42.878 -6.853 -7.624 68 HH11 ARG 6 HH21 ARG 6 44.502 -8.666 -10.084 69 HH12 ARG 6 HH22 ARG 6 45.599 -7.390 -10.495 70 HH21 ARG 6 HH11 ARG 6 44.314 -5.174 -8.158 71 HH22 ARG 6 HH12 ARG 6 45.491 -5.413 -9.405 72 HA PRO 7 HA PRO 7 35.870 -9.561 -7.107 73 HB2 PRO 7 HB2 PRO 7 35.194 -11.925 -5.854 74 HB3 PRO 7 HB1 PRO 7 34.804 -11.542 -7.540 75 HG2 PRO 7 HG2 PRO 7 36.960 -13.252 -6.437 76 HG3 PRO 7 HG1 PRO 7 36.012 -13.439 -7.922 77 HD2 PRO 7 HD2 PRO 7 38.592 -12.505 -7.891 78 HD3 PRO 7 HD1 PRO 7 37.413 -12.073 -9.149 79 H ARG 8 HN ARG 8 34.952 -10.201 -4.672 80 HA ARG 8 HA ARG 8 37.133 -9.345 -2.895 81 HB2 ARG 8 HB2 ARG 8 34.180 -9.383 -2.267 82 HB3 ARG 8 HB1 ARG 8 35.453 -8.479 -1.447 83 HG2 ARG 8 HG2 ARG 8 34.798 -6.769 -2.795 84 HG3 ARG 8 HG1 ARG 8 35.759 -7.601 -4.018 85 HD2 ARG 8 HD2 ARG 8 33.527 -7.113 -4.900 86 HD3 ARG 8 HD1 ARG 8 33.743 -8.852 -4.732 87 HE ARG 8 HE ARG 8 32.059 -8.844 -3.135 88 HH11 ARG 8 HH21 ARG 8 33.302 -5.655 -3.645 89 HH12 ARG 8 HH22 ARG 8 32.102 -4.881 -2.665 90 HH21 ARG 8 HH11 ARG 8 30.480 -7.836 -1.849 91 HH22 ARG 8 HH12 ARG 8 30.505 -6.116 -1.648 92 H LEU 9 HN LEU 9 37.724 -11.769 -3.240 93 HA LEU 9 HA LEU 9 36.790 -14.051 -2.471 94 HB2 LEU 9 HB2 LEU 9 39.321 -12.742 -1.844 95 HB3 LEU 9 HB1 LEU 9 38.915 -14.034 -0.715 96 HG LEU 9 HG LEU 9 38.560 -15.586 -2.581 97 HD11 LEU 9 HD11 LEU 9 38.701 -13.066 -4.099 98 HD12 LEU 9 HD12 LEU 9 37.894 -14.580 -4.506 99 HD13 LEU 9 HD13 LEU 9 39.620 -14.389 -4.817 100 HD21 LEU 9 HD21 LEU 9 40.893 -15.074 -1.600 101 HD22 LEU 9 HD22 LEU 9 41.180 -14.166 -3.084 102 HD23 LEU 9 HD23 LEU 9 40.844 -15.895 -3.160 103 H SER 10 HN SER 10 37.972 -12.053 0.243 104 HA SER 10 HA SER 10 35.957 -13.342 1.967 105 HB2 SER 10 HB2 SER 10 38.658 -12.155 2.448 106 HB3 SER 10 HB1 SER 10 37.484 -12.141 3.760 107 HG SER 10 HG SER 10 38.738 -14.054 3.750 108 H HIS 11 HN HIS 11 34.340 -11.910 0.978 109 HA HIS 11 HA HIS 11 33.885 -9.382 0.694 110 HB2 HIS 11 HB2 HIS 11 32.286 -11.181 2.503 111 HB3 HIS 11 HB1 HIS 11 31.746 -9.557 2.073 112 HD2 HIS 11 HD2 HIS 11 29.955 -9.901 0.000 113 HE1 HIS 11 HE1 HIS 11 32.092 -12.830 -2.162 114 HE2 HIS 11 HE2 HIS 11 30.011 -11.374 -2.155 115 H LYS 12 HN LYS 12 35.450 -8.043 1.634 116 HA LYS 12 HA LYS 12 36.538 -7.526 3.915 117 HB2 LYS 12 HB2 LYS 12 34.759 -5.386 2.743 118 HB3 LYS 12 HB1 LYS 12 36.237 -5.154 3.677 119 HG2 LYS 12 HG2 LYS 12 36.948 -6.890 1.581 120 HG3 LYS 12 HG1 LYS 12 35.934 -5.653 0.838 121 HD2 LYS 12 HD2 LYS 12 38.328 -5.106 2.621 122 HD3 LYS 12 HD1 LYS 12 38.323 -4.984 0.861 123 HE2 LYS 12 HE2 LYS 12 37.583 -2.869 1.052 124 HE3 LYS 12 HE1 LYS 12 36.095 -3.491 1.762 125 HZ1 LYS 12 HZ1 LYS 12 37.935 -1.923 3.016 126 HZ2 LYS 12 HZ2 LYS 12 38.271 -3.476 3.617 127 HZ3 LYS 12 HZ3 LYS 12 36.712 -2.819 3.775 128 H GLY 13 HN GLY 13 33.130 -6.513 3.570 129 HA2 GLY 13 HA2 GLY 13 32.554 -5.693 6.102 130 HA3 GLY 13 HA1 GLY 13 31.396 -6.559 5.096 131 HA PRO 14 HA PRO 14 30.315 -6.229 7.118 132 HB2 PRO 14 HB2 PRO 14 29.693 -6.378 9.751 133 HB3 PRO 14 HB1 PRO 14 29.045 -7.514 8.553 134 HG2 PRO 14 HG2 PRO 14 31.226 -7.888 10.530 135 HG3 PRO 14 HG1 PRO 14 30.014 -9.041 9.949 136 HD2 PRO 14 HD2 PRO 14 32.658 -8.932 9.068 137 HD3 PRO 14 HD1 PRO 14 31.322 -9.706 8.189 138 H MET 15 HN MET 15 33.209 -6.651 8.956 139 HA MET 15 HA MET 15 33.718 -4.810 10.677 140 HB2 MET 15 HB2 MET 15 35.930 -4.470 9.846 141 HB3 MET 15 HB1 MET 15 35.442 -6.105 9.396 142 HG2 MET 15 HG2 MET 15 36.227 -5.393 7.348 143 HG3 MET 15 HG1 MET 15 34.562 -4.825 7.215 144 HE1 MET 15 HE1 MET 15 35.975 -1.902 5.494 145 HE2 MET 15 HE2 MET 15 34.371 -2.335 6.082 146 HE3 MET 15 HE3 MET 15 35.410 -3.575 5.383 147 HA PRO 16 HA PRO 16 34.978 -3.055 11.458 148 HB2 PRO 16 HB2 PRO 16 34.273 -0.827 12.841 149 HB3 PRO 16 HB1 PRO 16 35.535 -0.823 11.595 150 HG2 PRO 16 HG2 PRO 16 32.720 0.113 11.442 151 HG3 PRO 16 HG1 PRO 16 34.182 0.799 10.716 152 HD2 PRO 16 HD2 PRO 16 32.349 -0.750 9.340 153 HD3 PRO 16 HD1 PRO 16 34.049 -0.553 8.863 154 H PHE 17 HN PHE 17 34.377 -3.516 13.662 155 HA PHE 17 HA PHE 17 32.537 -5.139 14.393 156 HB2 PHE 17 HB2 PHE 17 33.940 -3.274 15.838 157 HB3 PHE 17 HB1 PHE 17 32.269 -2.886 16.245 158 HD1 PHE 17 HD1 PHE 17 30.908 -5.455 16.152 159 HD2 PHE 17 HD2 PHE 17 34.829 -4.505 17.625 160 HE1 PHE 17 HE1 PHE 17 30.817 -7.422 17.660 161 HE2 PHE 17 HE2 PHE 17 34.739 -6.471 19.133 162 HZ PHE 17 HZ PHE 17 32.733 -7.930 19.151 Start of MODEL 21 1 H1 LYS 1 HT1 LYS 1 55.850 -10.048 7.939 2 H2 LYS 1 HT2 LYS 1 56.702 -10.935 9.112 3 H3 LYS 1 HT3 LYS 1 55.213 -11.505 8.527 4 HA LYS 1 HA LYS 1 57.745 -11.274 7.000 5 HB2 LYS 1 HB2 LYS 1 57.767 -13.201 8.446 6 HB3 LYS 1 HB1 LYS 1 56.108 -13.613 8.011 7 HG2 LYS 1 HG2 LYS 1 56.722 -14.561 6.029 8 HG3 LYS 1 HG1 LYS 1 57.986 -13.365 5.736 9 HD2 LYS 1 HD2 LYS 1 59.525 -14.484 7.162 10 HD3 LYS 1 HD1 LYS 1 58.257 -15.485 7.871 11 HE2 LYS 1 HE2 LYS 1 58.804 -15.621 4.917 12 HE3 LYS 1 HE1 LYS 1 59.810 -16.528 6.044 13 HZ1 LYS 1 HZ1 LYS 1 57.758 -17.674 5.110 14 HZ2 LYS 1 HZ2 LYS 1 56.861 -16.672 6.149 15 HZ3 LYS 1 HZ3 LYS 1 57.999 -17.760 6.786 16 H PHE 2 HN PHE 2 54.907 -13.321 6.569 17 HA PHE 2 HA PHE 2 54.631 -12.289 3.834 18 HB2 PHE 2 HB2 PHE 2 53.670 -14.316 3.271 19 HB3 PHE 2 HB1 PHE 2 54.737 -14.822 4.581 20 HD1 PHE 2 HD1 PHE 2 53.737 -14.783 6.987 21 HD2 PHE 2 HD2 PHE 2 51.366 -14.753 3.405 22 HE1 PHE 2 HE1 PHE 2 51.777 -15.584 8.278 23 HE2 PHE 2 HE2 PHE 2 49.406 -15.554 4.696 24 HZ PHE 2 HZ PHE 2 49.611 -15.970 7.133 25 H ARG 3 HN ARG 3 53.667 -11.037 6.443 26 HA ARG 3 HA ARG 3 51.260 -10.809 7.261 27 HB2 ARG 3 HB2 ARG 3 51.177 -8.340 6.766 28 HB3 ARG 3 HB1 ARG 3 52.672 -8.906 7.511 29 HG2 ARG 3 HG2 ARG 3 53.874 -8.193 5.751 30 HG3 ARG 3 HG1 ARG 3 52.879 -9.139 4.645 31 HD2 ARG 3 HD2 ARG 3 51.183 -7.315 4.660 32 HD3 ARG 3 HD1 ARG 3 52.250 -6.363 5.687 33 HE ARG 3 HE ARG 3 53.619 -5.962 3.833 34 HH11 ARG 3 HH21 ARG 3 51.200 -8.347 3.176 35 HH12 ARG 3 HH22 ARG 3 51.498 -8.381 1.471 36 HH21 ARG 3 HH11 ARG 3 54.022 -6.006 1.598 37 HH22 ARG 3 HH12 ARG 3 53.096 -7.056 0.577 38 H ARG 4 HN ARG 4 49.646 -11.922 6.222 39 HA ARG 4 HA ARG 4 48.714 -12.242 3.803 40 HB2 ARG 4 HB2 ARG 4 47.396 -11.780 6.344 41 HB3 ARG 4 HB1 ARG 4 46.392 -11.263 4.990 42 HG2 ARG 4 HG2 ARG 4 46.712 -13.458 3.909 43 HG3 ARG 4 HG1 ARG 4 47.716 -13.978 5.263 44 HD2 ARG 4 HD2 ARG 4 45.821 -13.651 6.802 45 HD3 ARG 4 HD1 ARG 4 44.816 -13.120 5.457 46 HE ARG 4 HE ARG 4 44.561 -15.345 4.837 47 HH11 ARG 4 HH21 ARG 4 47.201 -14.960 7.041 48 HH12 ARG 4 HH22 ARG 4 47.418 -16.659 7.295 49 HH21 ARG 4 HH11 ARG 4 44.831 -17.575 5.175 50 HH22 ARG 4 HH12 ARG 4 46.076 -18.140 6.238 51 H GLN 5 HN GLN 5 48.007 -11.181 2.051 52 HA GLN 5 HA GLN 5 48.581 -8.867 1.065 53 HB2 GLN 5 HB2 GLN 5 46.410 -8.675 -0.085 54 HB3 GLN 5 HB1 GLN 5 47.002 -10.336 -0.064 55 HG2 GLN 5 HG2 GLN 5 45.591 -10.500 2.155 56 HG3 GLN 5 HG1 GLN 5 44.738 -9.113 1.481 57 HE21 GLN 5 HE21 GLN 5 43.256 -11.431 1.750 58 HE22 GLN 5 HE22 GLN 5 43.000 -12.151 0.234 59 H ARG 6 HN ARG 6 45.779 -9.040 3.272 60 HA ARG 6 HA ARG 6 45.939 -6.125 3.591 61 HB2 ARG 6 HB2 ARG 6 43.768 -8.084 3.604 62 HB3 ARG 6 HB1 ARG 6 43.684 -6.944 4.948 63 HG2 ARG 6 HG2 ARG 6 43.734 -5.057 3.448 64 HG3 ARG 6 HG1 ARG 6 44.090 -6.097 2.069 65 HD2 ARG 6 HD2 ARG 6 41.912 -7.139 2.208 66 HD3 ARG 6 HD1 ARG 6 41.561 -6.307 3.721 67 HE ARG 6 HE ARG 6 42.084 -4.313 1.867 68 HH11 ARG 6 HH21 ARG 6 39.884 -6.957 2.246 69 HH12 ARG 6 HH22 ARG 6 38.596 -6.189 1.379 70 HH21 ARG 6 HH11 ARG 6 40.400 -3.299 0.731 71 HH22 ARG 6 HH12 ARG 6 38.887 -4.118 0.522 72 HA PRO 7 HA PRO 7 47.329 -6.745 7.771 73 HB2 PRO 7 HB2 PRO 7 46.608 -4.457 8.979 74 HB3 PRO 7 HB1 PRO 7 47.754 -4.449 7.623 75 HG2 PRO 7 HG2 PRO 7 44.860 -3.755 7.657 76 HG3 PRO 7 HG1 PRO 7 46.196 -2.990 6.780 77 HD2 PRO 7 HD2 PRO 7 44.405 -4.844 5.685 78 HD3 PRO 7 HD1 PRO 7 45.993 -4.410 5.007 79 H ARG 8 HN ARG 8 46.230 -5.833 10.151 80 HA ARG 8 HA ARG 8 44.831 -7.683 11.337 81 HB2 ARG 8 HB2 ARG 8 44.555 -4.729 11.534 82 HB3 ARG 8 HB1 ARG 8 43.414 -5.733 12.428 83 HG2 ARG 8 HG2 ARG 8 45.409 -5.192 13.794 84 HG3 ARG 8 HG1 ARG 8 45.276 -6.927 13.502 85 HD2 ARG 8 HD2 ARG 8 46.977 -6.871 11.828 86 HD3 ARG 8 HD1 ARG 8 46.935 -5.112 11.742 87 HE ARG 8 HE ARG 8 48.412 -6.690 13.631 88 HH11 ARG 8 HH21 ARG 8 46.686 -3.733 13.132 89 HH12 ARG 8 HH22 ARG 8 47.560 -2.856 14.344 90 HH21 ARG 8 HH11 ARG 8 49.560 -5.549 15.225 91 HH22 ARG 8 HH12 ARG 8 49.187 -3.885 15.529 92 H LEU 9 HN LEU 9 43.410 -5.622 8.869 93 HA LEU 9 HA LEU 9 40.751 -6.810 9.292 94 HB2 LEU 9 HB2 LEU 9 41.714 -4.455 7.655 95 HB3 LEU 9 HB1 LEU 9 40.079 -5.104 7.526 96 HG LEU 9 HG LEU 9 39.762 -4.750 9.952 97 HD11 LEU 9 HD11 LEU 9 42.617 -3.890 9.728 98 HD12 LEU 9 HD12 LEU 9 41.819 -4.810 11.003 99 HD13 LEU 9 HD13 LEU 9 41.584 -3.066 10.895 100 HD21 LEU 9 HD21 LEU 9 39.170 -2.993 8.251 101 HD22 LEU 9 HD22 LEU 9 40.733 -2.238 8.563 102 HD23 LEU 9 HD23 LEU 9 39.529 -2.337 9.848 103 H SER 10 HN SER 10 42.803 -8.482 8.307 104 HA SER 10 HA SER 10 43.457 -9.092 5.893 105 HB2 SER 10 HB2 SER 10 43.519 -10.896 7.380 106 HB3 SER 10 HB1 SER 10 41.786 -10.824 7.690 107 HG SER 10 HG SER 10 42.944 -12.382 6.013 108 H HIS 11 HN HIS 11 40.118 -10.094 6.599 109 HA HIS 11 HA HIS 11 39.417 -9.537 3.794 110 HB2 HIS 11 HB2 HIS 11 37.335 -10.896 4.462 111 HB3 HIS 11 HB1 HIS 11 38.865 -11.764 4.326 112 HD2 HIS 11 HD2 HIS 11 37.980 -13.608 6.366 113 HE1 HIS 11 HE1 HIS 11 38.132 -10.778 9.494 114 HE2 HIS 11 HE2 HIS 11 37.898 -13.247 8.951 115 H LYS 12 HN LYS 12 39.514 -7.204 4.665 116 HA LYS 12 HA LYS 12 38.158 -5.727 6.280 117 HB2 LYS 12 HB2 LYS 12 39.091 -5.148 3.879 118 HB3 LYS 12 HB1 LYS 12 37.379 -5.129 3.462 119 HG2 LYS 12 HG2 LYS 12 38.690 -3.524 5.677 120 HG3 LYS 12 HG1 LYS 12 38.104 -2.885 4.141 121 HD2 LYS 12 HD2 LYS 12 35.820 -3.897 4.813 122 HD3 LYS 12 HD1 LYS 12 36.499 -4.005 6.438 123 HE2 LYS 12 HE2 LYS 12 35.546 -1.893 6.529 124 HE3 LYS 12 HE1 LYS 12 37.169 -1.484 5.972 125 HZ1 LYS 12 HZ1 LYS 12 34.743 -1.830 4.296 126 HZ2 LYS 12 HZ2 LYS 12 36.310 -1.613 3.675 127 HZ3 LYS 12 HZ3 LYS 12 35.579 -0.385 4.593 128 H GLY 13 HN GLY 13 36.445 -6.655 7.380 129 HA2 GLY 13 HA2 GLY 13 33.862 -6.024 6.696 130 HA3 GLY 13 HA1 GLY 13 34.100 -7.649 6.063 131 HA PRO 14 HA PRO 14 31.879 -7.456 6.774 132 HB2 PRO 14 HB2 PRO 14 29.701 -7.265 8.373 133 HB3 PRO 14 HB1 PRO 14 30.440 -8.824 7.959 134 HG2 PRO 14 HG2 PRO 14 30.623 -7.248 10.467 135 HG3 PRO 14 HG1 PRO 14 30.577 -9.002 10.232 136 HD2 PRO 14 HD2 PRO 14 32.891 -7.512 10.718 137 HD3 PRO 14 HD1 PRO 14 32.853 -9.147 10.025 138 H MET 15 HN MET 15 32.097 -5.618 9.798 139 HA MET 15 HA MET 15 31.048 -3.239 8.434 140 HB2 MET 15 HB2 MET 15 31.052 -4.162 11.231 141 HB3 MET 15 HB1 MET 15 31.363 -2.438 11.009 142 HG2 MET 15 HG2 MET 15 29.335 -2.197 9.690 143 HG3 MET 15 HG1 MET 15 29.050 -3.936 9.751 144 HE1 MET 15 HE1 MET 15 27.544 -4.751 12.957 145 HE2 MET 15 HE2 MET 15 28.679 -5.280 11.717 146 HE3 MET 15 HE3 MET 15 27.093 -4.671 11.248 147 HA PRO 16 HA PRO 16 33.206 -4.956 10.942 148 HB2 PRO 16 HB2 PRO 16 35.372 -4.803 12.513 149 HB3 PRO 16 HB1 PRO 16 35.477 -5.385 10.841 150 HG2 PRO 16 HG2 PRO 16 36.315 -2.798 11.994 151 HG3 PRO 16 HG1 PRO 16 36.978 -3.696 10.620 152 HD2 PRO 16 HD2 PRO 16 35.179 -1.489 10.506 153 HD3 PRO 16 HD1 PRO 16 35.700 -2.514 9.152 154 H PHE 17 HN PHE 17 32.445 -5.219 13.047 155 HA PHE 17 HA PHE 17 30.843 -3.738 14.390 156 HB2 PHE 17 HB2 PHE 17 32.218 -4.374 16.602 157 HB3 PHE 17 HB1 PHE 17 31.317 -5.563 15.663 158 HD1 PHE 17 HD2 PHE 17 32.518 -6.947 13.932 159 HD2 PHE 17 HD1 PHE 17 34.601 -4.440 16.729 160 HE1 PHE 17 HE2 PHE 17 34.621 -8.176 13.467 161 HE2 PHE 17 HE1 PHE 17 36.704 -5.668 16.264 162 HZ PHE 17 HZ PHE 17 36.715 -7.536 14.633 Start of MODEL 22 1 H1 LYS 1 HT1 LYS 1 15.944 9.290 -2.247 2 H2 LYS 1 HT2 LYS 1 16.921 7.915 -2.049 3 H3 LYS 1 HT3 LYS 1 16.778 8.647 -3.575 4 HA LYS 1 HA LYS 1 17.679 10.474 -1.561 5 HB2 LYS 1 HB2 LYS 1 18.643 8.150 -0.900 6 HB3 LYS 1 HB1 LYS 1 19.632 8.317 -2.351 7 HG2 LYS 1 HG2 LYS 1 20.243 10.656 -1.424 8 HG3 LYS 1 HG1 LYS 1 19.604 10.061 0.110 9 HD2 LYS 1 HD2 LYS 1 21.830 8.785 -1.509 10 HD3 LYS 1 HD1 LYS 1 22.023 9.667 0.006 11 HE2 LYS 1 HE2 LYS 1 21.948 7.488 0.801 12 HE3 LYS 1 HE1 LYS 1 20.238 7.913 0.878 13 HZ1 LYS 1 HZ1 LYS 1 19.816 6.269 -0.518 14 HZ2 LYS 1 HZ2 LYS 1 21.470 5.893 -0.631 15 HZ3 LYS 1 HZ3 LYS 1 20.774 7.012 -1.704 16 H PHE 2 HN PHE 2 17.811 8.755 -4.561 17 HA PHE 2 HA PHE 2 17.805 10.310 -6.547 18 HB2 PHE 2 HB2 PHE 2 19.114 12.133 -5.697 19 HB3 PHE 2 HB1 PHE 2 20.447 11.055 -5.267 20 HD1 PHE 2 HD1 PHE 2 18.350 11.718 -8.319 21 HD2 PHE 2 HD2 PHE 2 22.285 11.179 -6.680 22 HE1 PHE 2 HE1 PHE 2 19.332 12.024 -10.574 23 HE2 PHE 2 HE2 PHE 2 23.265 11.487 -8.934 24 HZ PHE 2 HZ PHE 2 21.790 11.910 -10.881 25 H ARG 3 HN ARG 3 21.137 9.443 -5.976 26 HA ARG 3 HA ARG 3 21.639 6.927 -6.469 27 HB2 ARG 3 HB2 ARG 3 20.044 6.557 -8.209 28 HB3 ARG 3 HB1 ARG 3 20.533 8.013 -9.075 29 HG2 ARG 3 HG2 ARG 3 21.384 5.932 -10.132 30 HG3 ARG 3 HG1 ARG 3 22.707 6.962 -9.600 31 HD2 ARG 3 HD2 ARG 3 21.597 4.826 -7.790 32 HD3 ARG 3 HD1 ARG 3 22.787 4.420 -9.023 33 HE ARG 3 HE ARG 3 24.005 6.461 -7.786 34 HH11 ARG 3 HH21 ARG 3 22.280 3.722 -6.561 35 HH12 ARG 3 HH22 ARG 3 23.220 3.605 -5.113 36 HH21 ARG 3 HH11 ARG 3 25.248 6.308 -5.892 37 HH22 ARG 3 HH12 ARG 3 24.900 5.068 -4.733 38 H ARG 4 HN ARG 4 23.699 7.369 -5.911 39 HA ARG 4 HA ARG 4 25.198 9.385 -7.431 40 HB2 ARG 4 HB2 ARG 4 25.314 8.302 -4.722 41 HB3 ARG 4 HB1 ARG 4 26.898 8.366 -5.496 42 HG2 ARG 4 HG2 ARG 4 26.650 10.718 -5.973 43 HG3 ARG 4 HG1 ARG 4 24.966 10.698 -5.448 44 HD2 ARG 4 HD2 ARG 4 25.598 10.282 -3.167 45 HD3 ARG 4 HD1 ARG 4 27.273 9.987 -3.624 46 HE ARG 4 HE ARG 4 26.412 12.613 -4.386 47 HH11 ARG 4 HH21 ARG 4 27.463 10.633 -1.751 48 HH12 ARG 4 HH22 ARG 4 28.117 11.953 -0.838 49 HH21 ARG 4 HH11 ARG 4 27.265 14.350 -3.195 50 HH22 ARG 4 HH12 ARG 4 28.004 14.058 -1.657 51 H GLN 5 HN GLN 5 27.266 8.930 -8.292 52 HA GLN 5 HA GLN 5 27.734 7.197 -10.144 53 HB2 GLN 5 HB2 GLN 5 30.153 6.862 -9.251 54 HB3 GLN 5 HB1 GLN 5 29.597 8.482 -9.663 55 HG2 GLN 5 HG2 GLN 5 29.741 9.194 -7.520 56 HG3 GLN 5 HG1 GLN 5 28.995 7.731 -6.888 57 HE21 GLN 5 HE21 GLN 5 30.658 5.692 -7.378 58 HE22 GLN 5 HE22 GLN 5 32.231 5.991 -6.812 59 H ARG 6 HN ARG 6 28.109 6.204 -6.764 60 HA ARG 6 HA ARG 6 27.050 3.885 -6.394 61 HB2 ARG 6 HB2 ARG 6 27.606 2.823 -8.444 62 HB3 ARG 6 HB1 ARG 6 29.298 3.315 -8.335 63 HG2 ARG 6 HG2 ARG 6 29.824 1.605 -6.894 64 HG3 ARG 6 HG1 ARG 6 28.252 1.658 -6.092 65 HD2 ARG 6 HD2 ARG 6 28.470 0.713 -8.937 66 HD3 ARG 6 HD1 ARG 6 28.828 -0.384 -7.607 67 HE ARG 6 HE ARG 6 26.348 0.902 -7.129 68 HH11 ARG 6 HH21 ARG 6 27.869 -1.432 -9.182 69 HH12 ARG 6 HH22 ARG 6 26.419 -2.340 -9.453 70 HH21 ARG 6 HH11 ARG 6 24.446 -0.287 -7.475 71 HH22 ARG 6 HH12 ARG 6 24.482 -1.693 -8.486 72 HA PRO 7 HA PRO 7 30.497 4.875 -3.508 73 HB2 PRO 7 HB2 PRO 7 28.965 5.531 -1.354 74 HB3 PRO 7 HB1 PRO 7 29.393 6.689 -2.625 75 HG2 PRO 7 HG2 PRO 7 26.834 5.322 -2.103 76 HG3 PRO 7 HG1 PRO 7 27.149 6.890 -2.858 77 HD2 PRO 7 HD2 PRO 7 26.531 4.480 -4.202 78 HD3 PRO 7 HD1 PRO 7 27.123 5.979 -4.947 79 H ARG 8 HN ARG 8 30.434 4.131 -0.935 80 HA ARG 8 HA ARG 8 29.901 1.242 -1.087 81 HB2 ARG 8 HB2 ARG 8 31.555 2.794 0.920 82 HB3 ARG 8 HB1 ARG 8 31.462 1.038 0.773 83 HG2 ARG 8 HG2 ARG 8 33.286 1.275 -0.567 84 HG3 ARG 8 HG1 ARG 8 32.109 1.755 -1.790 85 HD2 ARG 8 HD2 ARG 8 32.383 4.119 -1.116 86 HD3 ARG 8 HD1 ARG 8 33.578 3.633 0.084 87 HE ARG 8 HE ARG 8 35.129 3.461 -1.628 88 HH11 ARG 8 HH21 ARG 8 31.906 3.416 -2.883 89 HH12 ARG 8 HH22 ARG 8 32.403 3.472 -4.541 90 HH21 ARG 8 HH11 ARG 8 35.789 3.536 -3.798 91 HH22 ARG 8 HH12 ARG 8 34.601 3.541 -5.060 92 H LEU 9 HN LEU 9 27.614 2.644 -0.792 93 HA LEU 9 HA LEU 9 26.383 3.582 1.277 94 HB2 LEU 9 HB2 LEU 9 25.567 1.011 -0.072 95 HB3 LEU 9 HB1 LEU 9 24.517 1.902 1.031 96 HG LEU 9 HG LEU 9 25.817 3.421 -1.189 97 HD11 LEU 9 HD11 LEU 9 23.965 2.792 -2.715 98 HD12 LEU 9 HD12 LEU 9 23.415 1.601 -1.537 99 HD13 LEU 9 HD13 LEU 9 24.983 1.408 -2.321 100 HD21 LEU 9 HD21 LEU 9 24.183 4.206 0.747 101 HD22 LEU 9 HD22 LEU 9 22.945 3.582 -0.343 102 HD23 LEU 9 HD23 LEU 9 24.024 4.870 -0.879 103 H SER 10 HN SER 10 25.896 0.154 1.567 104 HA SER 10 HA SER 10 26.693 0.311 4.401 105 HB2 SER 10 HB2 SER 10 24.913 -1.673 2.967 106 HB3 SER 10 HB1 SER 10 25.288 -1.701 4.687 107 HG SER 10 HG SER 10 23.670 -0.377 4.859 108 H HIS 11 HN HIS 11 27.289 -1.319 1.387 109 HA HIS 11 HA HIS 11 28.436 -3.624 1.590 110 HB2 HIS 11 HB2 HIS 11 30.028 -1.265 0.572 111 HB3 HIS 11 HB1 HIS 11 30.304 -2.956 0.156 112 HD2 HIS 11 HD2 HIS 11 26.592 -2.691 0.209 113 HE1 HIS 11 HE1 HIS 11 27.638 -1.502 -3.705 114 HE2 HIS 11 HE2 HIS 11 25.719 -2.225 -2.208 115 H LYS 12 HN LYS 12 30.232 -0.795 2.786 116 HA LYS 12 HA LYS 12 32.530 -1.456 3.750 117 HB2 LYS 12 HB2 LYS 12 30.423 -0.434 5.661 118 HB3 LYS 12 HB1 LYS 12 32.168 -0.227 5.814 119 HG2 LYS 12 HG2 LYS 12 31.939 0.799 3.385 120 HG3 LYS 12 HG1 LYS 12 30.270 1.066 3.890 121 HD2 LYS 12 HD2 LYS 12 32.747 2.019 5.360 122 HD3 LYS 12 HD1 LYS 12 31.636 3.030 4.434 123 HE2 LYS 12 HE2 LYS 12 29.797 2.096 5.997 124 HE3 LYS 12 HE1 LYS 12 31.130 1.581 7.031 125 HZ1 LYS 12 HZ1 LYS 12 31.765 4.142 6.394 126 HZ2 LYS 12 HZ2 LYS 12 31.053 3.633 7.849 127 HZ3 LYS 12 HZ3 LYS 12 30.082 4.211 6.581 128 H GLY 13 HN GLY 13 29.613 -2.697 5.378 129 HA2 GLY 13 HA2 GLY 13 30.711 -4.138 7.437 130 HA3 GLY 13 HA1 GLY 13 29.281 -4.658 6.551 131 HA PRO 14 HA PRO 14 29.795 -6.322 8.110 132 HB2 PRO 14 HB2 PRO 14 31.050 -8.368 9.362 133 HB3 PRO 14 HB1 PRO 14 29.885 -8.630 8.051 134 HG2 PRO 14 HG2 PRO 14 32.851 -8.744 7.998 135 HG3 PRO 14 HG1 PRO 14 31.665 -9.727 7.126 136 HD2 PRO 14 HD2 PRO 14 33.066 -7.578 6.031 137 HD3 PRO 14 HD1 PRO 14 31.559 -8.252 5.375 138 H MET 15 HN MET 15 32.899 -5.344 7.530 139 HA MET 15 HA MET 15 33.560 -4.882 10.357 140 HB2 MET 15 HB2 MET 15 35.666 -3.897 8.837 141 HB3 MET 15 HB1 MET 15 35.607 -5.470 9.630 142 HG2 MET 15 HG2 MET 15 34.653 -6.482 7.610 143 HG3 MET 15 HG1 MET 15 34.628 -4.907 6.814 144 HE1 MET 15 HE1 MET 15 37.398 -6.524 4.796 145 HE2 MET 15 HE2 MET 15 36.190 -5.243 4.761 146 HE3 MET 15 HE3 MET 15 35.716 -6.878 5.215 147 HA PRO 16 HA PRO 16 35.308 -3.490 11.120 148 HB2 PRO 16 HB2 PRO 16 35.336 -1.557 13.012 149 HB3 PRO 16 HB1 PRO 16 36.221 -1.395 11.482 150 HG2 PRO 16 HG2 PRO 16 33.650 -0.171 12.318 151 HG3 PRO 16 HG1 PRO 16 34.951 0.497 11.320 152 HD2 PRO 16 HD2 PRO 16 32.574 -0.577 10.329 153 HD3 PRO 16 HD1 PRO 16 34.065 -0.357 9.389 154 H PHE 17 HN PHE 17 32.576 -1.662 12.537 155 HA PHE 17 HA PHE 17 32.088 -3.917 14.376 156 HB2 PHE 17 HB2 PHE 17 32.203 -1.134 14.789 157 HB3 PHE 17 HB1 PHE 17 30.503 -1.577 14.941 158 HD1 PHE 17 HD1 PHE 17 33.929 -2.544 16.081 159 HD2 PHE 17 HD2 PHE 17 29.710 -2.656 16.881 160 HE1 PHE 17 HE1 PHE 17 34.379 -3.516 18.317 161 HE2 PHE 17 HE2 PHE 17 30.160 -3.630 19.118 162 HZ PHE 17 HZ PHE 17 32.495 -4.060 19.836 Start of MODEL 23 1 H1 LYS 1 HT1 LYS 1 33.835 2.304 -22.106 2 H2 LYS 1 HT2 LYS 1 35.488 1.967 -22.292 3 H3 LYS 1 HT3 LYS 1 34.985 3.199 -21.238 4 HA LYS 1 HA LYS 1 34.721 0.275 -20.906 5 HB2 LYS 1 HB2 LYS 1 36.777 1.229 -20.058 6 HB3 LYS 1 HB1 LYS 1 35.894 2.530 -19.257 7 HG2 LYS 1 HG2 LYS 1 35.002 1.096 -17.627 8 HG3 LYS 1 HG1 LYS 1 35.287 -0.345 -18.603 9 HD2 LYS 1 HD2 LYS 1 37.686 -0.158 -18.277 10 HD3 LYS 1 HD1 LYS 1 37.489 1.382 -17.439 11 HE2 LYS 1 HE2 LYS 1 36.059 -1.055 -16.420 12 HE3 LYS 1 HE1 LYS 1 37.763 -0.820 -16.035 13 HZ1 LYS 1 HZ1 LYS 1 35.435 0.738 -15.202 14 HZ2 LYS 1 HZ2 LYS 1 36.890 1.578 -15.460 15 HZ3 LYS 1 HZ3 LYS 1 36.824 0.314 -14.327 16 H PHE 2 HN PHE 2 34.024 3.212 -19.048 17 HA PHE 2 HA PHE 2 31.837 3.988 -18.433 18 HB2 PHE 2 HB2 PHE 2 30.765 2.016 -19.648 19 HB3 PHE 2 HB1 PHE 2 30.960 1.119 -18.136 20 HD1 PHE 2 HD2 PHE 2 29.735 4.439 -19.382 21 HD2 PHE 2 HD1 PHE 2 29.229 1.233 -16.567 22 HE1 PHE 2 HE2 PHE 2 27.695 5.537 -18.496 23 HE2 PHE 2 HE1 PHE 2 27.191 2.333 -15.681 24 HZ PHE 2 HZ PHE 2 26.424 4.485 -16.645 25 H ARG 3 HN ARG 3 30.521 3.224 -16.263 26 HA ARG 3 HA ARG 3 31.289 1.877 -14.149 27 HB2 ARG 3 HB2 ARG 3 32.929 3.343 -12.868 28 HB3 ARG 3 HB1 ARG 3 33.628 2.411 -14.178 29 HG2 ARG 3 HG2 ARG 3 34.352 4.322 -15.152 30 HG3 ARG 3 HG1 ARG 3 32.693 4.910 -15.248 31 HD2 ARG 3 HD2 ARG 3 32.894 5.656 -12.852 32 HD3 ARG 3 HD1 ARG 3 34.601 5.227 -12.919 33 HE ARG 3 HE ARG 3 34.341 6.891 -15.036 34 HH11 ARG 3 HH21 ARG 3 33.332 7.050 -11.729 35 HH12 ARG 3 HH22 ARG 3 33.423 8.778 -11.641 36 HH21 ARG 3 HH11 ARG 3 34.456 9.158 -14.928 37 HH22 ARG 3 HH12 ARG 3 34.059 9.971 -13.452 38 H ARG 4 HN ARG 4 30.646 2.753 -12.067 39 HA ARG 4 HA ARG 4 28.680 4.904 -12.424 40 HB2 ARG 4 HB2 ARG 4 28.933 2.543 -10.670 41 HB3 ARG 4 HB1 ARG 4 28.268 3.983 -9.900 42 HG2 ARG 4 HG2 ARG 4 26.517 4.152 -11.539 43 HG3 ARG 4 HG1 ARG 4 27.265 2.914 -12.548 44 HD2 ARG 4 HD2 ARG 4 26.794 1.982 -9.821 45 HD3 ARG 4 HD1 ARG 4 25.306 2.480 -10.621 46 HE ARG 4 HE ARG 4 26.857 0.848 -12.360 47 HH11 ARG 4 HH21 ARG 4 24.884 0.775 -9.519 48 HH12 ARG 4 HH22 ARG 4 24.359 -0.858 -9.757 49 HH21 ARG 4 HH11 ARG 4 26.173 -1.295 -12.679 50 HH22 ARG 4 HH12 ARG 4 25.089 -2.030 -11.546 51 H GLN 5 HN GLN 5 28.560 6.671 -11.044 52 HA GLN 5 HA GLN 5 30.446 8.350 -10.523 53 HB2 GLN 5 HB2 GLN 5 29.412 8.822 -8.183 54 HB3 GLN 5 HB1 GLN 5 28.415 9.006 -9.625 55 HG2 GLN 5 HG2 GLN 5 27.047 7.301 -9.031 56 HG3 GLN 5 HG1 GLN 5 28.391 6.274 -8.543 57 HE21 GLN 5 HE21 GLN 5 29.558 7.426 -6.424 58 HE22 GLN 5 HE22 GLN 5 28.448 7.774 -5.187 59 H ARG 6 HN ARG 6 30.013 5.564 -8.372 60 HA ARG 6 HA ARG 6 32.309 4.541 -7.795 61 HB2 ARG 6 HB2 ARG 6 33.628 6.504 -7.607 62 HB3 ARG 6 HB1 ARG 6 32.449 7.297 -6.559 63 HG2 ARG 6 HG2 ARG 6 33.183 6.178 -4.689 64 HG3 ARG 6 HG1 ARG 6 33.580 4.714 -5.592 65 HD2 ARG 6 HD2 ARG 6 35.174 7.228 -6.006 66 HD3 ARG 6 HD1 ARG 6 35.520 6.172 -4.640 67 HE ARG 6 HE ARG 6 36.110 5.637 -7.411 68 HH11 ARG 6 HH21 ARG 6 35.371 4.286 -4.312 69 HH12 ARG 6 HH22 ARG 6 36.139 2.767 -4.637 70 HH21 ARG 6 HH11 ARG 6 37.113 3.647 -7.847 71 HH22 ARG 6 HH12 ARG 6 37.126 2.405 -6.638 72 HA PRO 7 HA PRO 7 29.104 3.807 -4.580 73 HB2 PRO 7 HB2 PRO 7 28.507 1.246 -5.232 74 HB3 PRO 7 HB1 PRO 7 27.795 2.632 -6.079 75 HG2 PRO 7 HG2 PRO 7 29.930 0.780 -6.948 76 HG3 PRO 7 HG1 PRO 7 28.716 1.639 -7.906 77 HD2 PRO 7 HD2 PRO 7 31.417 2.396 -7.585 78 HD3 PRO 7 HD1 PRO 7 30.121 3.401 -8.269 79 H ARG 8 HN ARG 8 28.953 1.398 -3.319 80 HA ARG 8 HA ARG 8 31.643 1.127 -2.162 81 HB2 ARG 8 HB2 ARG 8 30.331 -0.100 -0.336 82 HB3 ARG 8 HB1 ARG 8 30.050 1.634 -0.486 83 HG2 ARG 8 HG2 ARG 8 28.296 0.050 -2.216 84 HG3 ARG 8 HG1 ARG 8 28.083 -0.319 -0.505 85 HD2 ARG 8 HD2 ARG 8 26.664 1.599 -1.428 86 HD3 ARG 8 HD1 ARG 8 27.588 1.945 0.030 87 HE ARG 8 HE ARG 8 29.245 2.687 -2.039 88 HH11 ARG 8 HH21 ARG 8 26.027 3.422 -1.002 89 HH12 ARG 8 HH22 ARG 8 26.043 5.035 -1.635 90 HH21 ARG 8 HH11 ARG 8 29.273 4.799 -2.874 91 HH22 ARG 8 HH12 ARG 8 27.881 5.814 -2.694 92 H LEU 9 HN LEU 9 31.726 -0.084 -4.466 93 HA LEU 9 HA LEU 9 30.928 -2.379 -5.344 94 HB2 LEU 9 HB2 LEU 9 33.601 -1.306 -5.010 95 HB3 LEU 9 HB1 LEU 9 33.606 -3.070 -5.039 96 HG LEU 9 HG LEU 9 32.300 -3.050 -7.126 97 HD11 LEU 9 HD11 LEU 9 31.972 -0.254 -6.365 98 HD12 LEU 9 HD12 LEU 9 31.037 -1.217 -7.509 99 HD13 LEU 9 HD13 LEU 9 32.519 -0.418 -8.033 100 HD21 LEU 9 HD21 LEU 9 34.928 -2.648 -6.929 101 HD22 LEU 9 HD22 LEU 9 34.508 -1.099 -7.659 102 HD23 LEU 9 HD23 LEU 9 34.117 -2.602 -8.494 103 H SER 10 HN SER 10 33.211 -2.517 -2.594 104 HA SER 10 HA SER 10 32.122 -5.171 -1.915 105 HB2 SER 10 HB2 SER 10 34.768 -3.857 -1.588 106 HB3 SER 10 HB1 SER 10 34.267 -4.974 -0.323 107 HG SER 10 HG SER 10 35.326 -5.611 -2.585 108 H HIS 11 HN HIS 11 30.230 -4.228 -0.955 109 HA HIS 11 HA HIS 11 29.586 -2.449 0.806 110 HB2 HIS 11 HB2 HIS 11 29.163 -5.407 1.189 111 HB3 HIS 11 HB1 HIS 11 28.402 -4.200 2.226 112 HD2 HIS 11 HD2 HIS 11 25.834 -3.975 1.222 113 HE1 HIS 11 HE1 HIS 11 26.817 -3.782 -2.879 114 HE2 HIS 11 HE2 HIS 11 24.915 -3.653 -1.201 115 H LYS 12 HN LYS 12 31.030 -1.400 2.060 116 HA LYS 12 HA LYS 12 33.168 -1.819 3.439 117 HB2 LYS 12 HB2 LYS 12 30.673 -0.728 4.747 118 HB3 LYS 12 HB1 LYS 12 32.308 -0.526 5.379 119 HG2 LYS 12 HG2 LYS 12 32.994 0.691 3.408 120 HG3 LYS 12 HG1 LYS 12 31.466 0.338 2.600 121 HD2 LYS 12 HD2 LYS 12 31.227 1.652 5.243 122 HD3 LYS 12 HD1 LYS 12 31.941 2.640 3.968 123 HE2 LYS 12 HE2 LYS 12 30.027 2.423 2.578 124 HE3 LYS 12 HE1 LYS 12 29.390 1.084 3.532 125 HZ1 LYS 12 HZ1 LYS 12 29.317 3.950 4.067 126 HZ2 LYS 12 HZ2 LYS 12 29.516 2.922 5.406 127 HZ3 LYS 12 HZ3 LYS 12 28.160 2.756 4.396 128 H GLY 13 HN GLY 13 30.097 -2.971 4.857 129 HA2 GLY 13 HA2 GLY 13 31.018 -4.222 7.115 130 HA3 GLY 13 HA1 GLY 13 29.654 -4.815 6.171 131 HA PRO 14 HA PRO 14 29.931 -6.421 7.832 132 HB2 PRO 14 HB2 PRO 14 31.067 -8.341 9.374 133 HB3 PRO 14 HB1 PRO 14 30.045 -8.722 7.974 134 HG2 PRO 14 HG2 PRO 14 33.007 -8.767 8.223 135 HG3 PRO 14 HG1 PRO 14 31.928 -9.863 7.344 136 HD2 PRO 14 HD2 PRO 14 33.380 -7.822 6.154 137 HD3 PRO 14 HD1 PRO 14 31.906 -8.536 5.468 138 H MET 15 HN MET 15 33.286 -5.783 7.695 139 HA MET 15 HA MET 15 33.363 -4.822 10.471 140 HB2 MET 15 HB2 MET 15 35.866 -4.418 9.747 141 HB3 MET 15 HB1 MET 15 35.312 -6.042 10.151 142 HG2 MET 15 HG2 MET 15 34.954 -5.205 7.322 143 HG3 MET 15 HG1 MET 15 36.615 -5.451 7.854 144 HE1 MET 15 HE1 MET 15 37.615 -7.520 7.137 145 HE2 MET 15 HE2 MET 15 37.206 -9.013 7.978 146 HE3 MET 15 HE3 MET 15 37.550 -7.555 8.905 147 HA PRO 16 HA PRO 16 34.839 -3.375 11.538 148 HB2 PRO 16 HB2 PRO 16 34.420 -1.102 12.945 149 HB3 PRO 16 HB1 PRO 16 35.789 -1.289 11.833 150 HG2 PRO 16 HG2 PRO 16 33.229 0.168 11.455 151 HG3 PRO 16 HG1 PRO 16 34.861 0.586 10.909 152 HD2 PRO 16 HD2 PRO 16 32.907 -0.564 9.298 153 HD3 PRO 16 HD1 PRO 16 34.651 -0.622 8.971 154 H PHE 17 HN PHE 17 33.862 -3.810 13.615 155 HA PHE 17 HA PHE 17 30.914 -3.853 13.497 156 HB2 PHE 17 HB2 PHE 17 31.576 -5.487 15.580 157 HB3 PHE 17 HB1 PHE 17 31.348 -6.036 13.920 158 HD1 PHE 17 HD2 PHE 17 33.923 -4.798 16.321 159 HD2 PHE 17 HD1 PHE 17 33.150 -6.928 12.671 160 HE1 PHE 17 HE2 PHE 17 36.303 -5.487 16.218 161 HE2 PHE 17 HE1 PHE 17 35.531 -7.617 12.569 162 HZ PHE 17 HZ PHE 17 37.107 -6.896 14.343 Start of MODEL 24 1 H1 LYS 1 HT1 LYS 1 6.552 2.388 -1.650 2 H2 LYS 1 HT2 LYS 1 7.100 0.789 -1.814 3 H3 LYS 1 HT3 LYS 1 5.491 1.180 -2.191 4 HA LYS 1 HA LYS 1 7.321 0.913 -4.049 5 HB2 LYS 1 HB2 LYS 1 4.950 1.350 -4.463 6 HB3 LYS 1 HB1 LYS 1 5.152 3.032 -3.969 7 HG2 LYS 1 HG2 LYS 1 6.121 3.630 -5.944 8 HG3 LYS 1 HG1 LYS 1 7.013 2.114 -6.078 9 HD2 LYS 1 HD2 LYS 1 5.252 2.380 -7.841 10 HD3 LYS 1 HD1 LYS 1 5.017 0.949 -6.835 11 HE2 LYS 1 HE2 LYS 1 3.726 3.390 -5.797 12 HE3 LYS 1 HE1 LYS 1 3.076 2.819 -7.333 13 HZ1 LYS 1 HZ1 LYS 1 2.420 1.847 -4.894 14 HZ2 LYS 1 HZ2 LYS 1 3.562 0.713 -5.440 15 HZ3 LYS 1 HZ3 LYS 1 2.175 1.041 -6.367 16 H PHE 2 HN PHE 2 7.371 3.450 -1.777 17 HA PHE 2 HA PHE 2 8.348 5.715 -2.640 18 HB2 PHE 2 HB2 PHE 2 8.517 5.135 -0.302 19 HB3 PHE 2 HB1 PHE 2 9.795 3.969 -0.643 20 HD1 PHE 2 HD2 PHE 2 8.933 7.557 -0.485 21 HD2 PHE 2 HD1 PHE 2 12.060 4.686 -1.145 22 HE1 PHE 2 HE2 PHE 2 10.628 9.358 -0.291 23 HE2 PHE 2 HE1 PHE 2 13.754 6.487 -0.951 24 HZ PHE 2 HZ PHE 2 13.039 8.822 -0.524 25 H ARG 3 HN ARG 3 10.454 2.848 -2.567 26 HA ARG 3 HA ARG 3 11.995 2.166 -4.199 27 HB2 ARG 3 HB2 ARG 3 10.881 4.013 -5.705 28 HB3 ARG 3 HB1 ARG 3 12.314 4.944 -5.263 29 HG2 ARG 3 HG2 ARG 3 12.322 2.176 -6.508 30 HG3 ARG 3 HG1 ARG 3 12.682 3.682 -7.352 31 HD2 ARG 3 HD2 ARG 3 14.478 4.022 -5.501 32 HD3 ARG 3 HD1 ARG 3 14.282 2.296 -5.211 33 HE ARG 3 HE ARG 3 14.684 2.360 -7.872 34 HH11 ARG 3 HH21 ARG 3 16.264 3.915 -5.216 35 HH12 ARG 3 HH22 ARG 3 17.815 3.961 -5.986 36 HH21 ARG 3 HH11 ARG 3 16.715 2.418 -8.889 37 HH22 ARG 3 HH12 ARG 3 18.070 3.113 -8.065 38 H ARG 4 HN ARG 4 13.526 1.762 -2.660 39 HA ARG 4 HA ARG 4 15.089 4.005 -1.588 40 HB2 ARG 4 HB2 ARG 4 14.119 1.765 -0.366 41 HB3 ARG 4 HB1 ARG 4 15.767 1.264 -0.744 42 HG2 ARG 4 HG2 ARG 4 16.625 3.332 0.325 43 HG3 ARG 4 HG1 ARG 4 14.973 3.783 0.747 44 HD2 ARG 4 HD2 ARG 4 16.150 1.131 1.577 45 HD3 ARG 4 HD1 ARG 4 16.357 2.581 2.556 46 HE ARG 4 HE ARG 4 13.640 2.405 2.034 47 HH11 ARG 4 HH21 ARG 4 16.108 0.475 3.501 48 HH12 ARG 4 HH22 ARG 4 15.034 -0.294 4.621 49 HH21 ARG 4 HH11 ARG 4 12.225 1.401 3.499 50 HH22 ARG 4 HH12 ARG 4 12.835 0.230 4.620 51 H GLN 5 HN GLN 5 17.455 2.534 -1.069 52 HA GLN 5 HA GLN 5 18.590 2.478 -3.785 53 HB2 GLN 5 HB2 GLN 5 20.763 2.768 -2.653 54 HB3 GLN 5 HB1 GLN 5 19.632 4.049 -2.217 55 HG2 GLN 5 HG2 GLN 5 19.925 3.519 -0.054 56 HG3 GLN 5 HG1 GLN 5 19.198 1.946 -0.376 57 HE21 GLN 5 HE21 GLN 5 20.565 0.127 -0.278 58 HE22 GLN 5 HE22 GLN 5 22.250 0.216 -0.096 59 H ARG 6 HN ARG 6 20.383 0.904 -4.133 60 HA ARG 6 HA ARG 6 19.599 -1.725 -3.064 61 HB2 ARG 6 HB2 ARG 6 20.673 -0.750 -5.645 62 HB3 ARG 6 HB1 ARG 6 21.251 -2.325 -5.101 63 HG2 ARG 6 HG2 ARG 6 19.193 -2.518 -6.483 64 HG3 ARG 6 HG1 ARG 6 18.946 -3.113 -4.840 65 HD2 ARG 6 HD2 ARG 6 18.390 -0.230 -5.305 66 HD3 ARG 6 HD1 ARG 6 17.260 -1.373 -6.022 67 HE ARG 6 HE ARG 6 17.776 -2.053 -3.303 68 HH11 ARG 6 HH21 ARG 6 16.133 0.208 -5.344 69 HH12 ARG 6 HH22 ARG 6 14.886 0.553 -4.191 70 HH21 ARG 6 HH11 ARG 6 16.144 -1.606 -1.788 71 HH22 ARG 6 HH12 ARG 6 14.893 -0.474 -2.178 72 HA PRO 7 HA PRO 7 23.402 -1.106 -0.551 73 HB2 PRO 7 HB2 PRO 7 22.784 -3.993 -0.027 74 HB3 PRO 7 HB1 PRO 7 23.244 -2.712 1.110 75 HG2 PRO 7 HG2 PRO 7 20.729 -3.532 0.909 76 HG3 PRO 7 HG1 PRO 7 21.127 -1.827 1.181 77 HD2 PRO 7 HD2 PRO 7 20.130 -3.152 -1.296 78 HD3 PRO 7 HD1 PRO 7 19.891 -1.484 -0.734 79 H ARG 8 HN ARG 8 23.103 -4.422 -1.761 80 HA ARG 8 HA ARG 8 24.211 -5.409 -3.615 81 HB2 ARG 8 HB2 ARG 8 26.405 -3.353 -3.234 82 HB3 ARG 8 HB1 ARG 8 26.352 -4.620 -4.441 83 HG2 ARG 8 HG2 ARG 8 24.806 -3.564 -5.736 84 HG3 ARG 8 HG1 ARG 8 23.960 -2.861 -4.365 85 HD2 ARG 8 HD2 ARG 8 25.411 -1.038 -4.237 86 HD3 ARG 8 HD1 ARG 8 26.728 -1.903 -5.023 87 HE ARG 8 HE ARG 8 24.545 -1.574 -6.820 88 HH11 ARG 8 HH21 ARG 8 27.122 0.106 -5.236 89 HH12 ARG 8 HH22 ARG 8 27.278 1.313 -6.469 90 HH21 ARG 8 HH11 ARG 8 24.740 0.009 -8.438 91 HH22 ARG 8 HH12 ARG 8 25.930 1.257 -8.282 92 H LEU 9 HN LEU 9 23.999 -6.498 -1.291 93 HA LEU 9 HA LEU 9 25.619 -7.029 0.646 94 HB2 LEU 9 HB2 LEU 9 25.159 -9.381 -1.163 95 HB3 LEU 9 HB1 LEU 9 25.093 -9.305 0.599 96 HG LEU 9 HG LEU 9 23.120 -8.090 -1.352 97 HD11 LEU 9 HD11 LEU 9 23.235 -10.631 -0.337 98 HD12 LEU 9 HD12 LEU 9 21.744 -9.822 -0.821 99 HD13 LEU 9 HD13 LEU 9 22.240 -9.819 0.871 100 HD21 LEU 9 HD21 LEU 9 23.571 -7.669 1.595 101 HD22 LEU 9 HD22 LEU 9 21.942 -7.558 0.930 102 HD23 LEU 9 HD23 LEU 9 23.206 -6.474 0.350 103 H SER 10 HN SER 10 26.517 -8.097 -2.617 104 HA SER 10 HA SER 10 28.737 -9.407 -2.645 105 HB2 SER 10 HB2 SER 10 28.397 -6.727 -3.972 106 HB3 SER 10 HB1 SER 10 29.752 -7.800 -4.314 107 HG SER 10 HG SER 10 27.381 -9.118 -4.327 108 H HIS 11 HN HIS 11 28.700 -6.075 -1.430 109 HA HIS 11 HA HIS 11 31.504 -6.324 -0.569 110 HB2 HIS 11 HB2 HIS 11 31.325 -3.883 -0.135 111 HB3 HIS 11 HB1 HIS 11 30.943 -4.287 -1.809 112 HD2 HIS 11 HD2 HIS 11 27.887 -5.308 0.074 113 HE1 HIS 11 HE1 HIS 11 27.237 -1.228 -0.790 114 HE2 HIS 11 HE2 HIS 11 26.137 -3.374 0.004 115 H LYS 12 HN LYS 12 30.508 -7.968 1.009 116 HA LYS 12 HA LYS 12 29.356 -6.627 3.366 117 HB2 LYS 12 HB2 LYS 12 29.037 -9.243 2.152 118 HB3 LYS 12 HB1 LYS 12 29.469 -9.379 3.856 119 HG2 LYS 12 HG2 LYS 12 27.263 -7.577 2.820 120 HG3 LYS 12 HG1 LYS 12 26.987 -9.205 3.438 121 HD2 LYS 12 HD2 LYS 12 28.631 -7.740 5.300 122 HD3 LYS 12 HD1 LYS 12 27.179 -6.808 4.935 123 HE2 LYS 12 HE2 LYS 12 27.143 -9.736 5.713 124 HE3 LYS 12 HE1 LYS 12 26.901 -8.414 6.853 125 HZ1 LYS 12 HZ1 LYS 12 25.269 -8.099 4.549 126 HZ2 LYS 12 HZ2 LYS 12 24.817 -8.173 6.185 127 HZ3 LYS 12 HZ3 LYS 12 24.986 -9.603 5.282 128 H GLY 13 HN GLY 13 31.002 -5.772 4.519 129 HA2 GLY 13 HA2 GLY 13 33.616 -6.698 4.730 130 HA3 GLY 13 HA1 GLY 13 32.809 -5.714 5.945 131 HA PRO 14 HA PRO 14 30.539 -6.259 6.695 132 HB2 PRO 14 HB2 PRO 14 29.580 -6.443 9.219 133 HB3 PRO 14 HB1 PRO 14 29.110 -7.582 7.942 134 HG2 PRO 14 HG2 PRO 14 31.024 -7.937 10.183 135 HG3 PRO 14 HG1 PRO 14 29.911 -9.102 9.449 136 HD2 PRO 14 HD2 PRO 14 32.646 -8.950 8.911 137 HD3 PRO 14 HD1 PRO 14 31.443 -9.745 7.872 138 H MET 15 HN MET 15 33.196 -6.703 8.837 139 HA MET 15 HA MET 15 33.500 -4.905 10.654 140 HB2 MET 15 HB2 MET 15 35.752 -4.207 9.275 141 HB3 MET 15 HB1 MET 15 35.568 -5.670 10.244 142 HG2 MET 15 HG2 MET 15 34.973 -6.976 8.327 143 HG3 MET 15 HG1 MET 15 34.790 -5.537 7.324 144 HE1 MET 15 HE1 MET 15 37.051 -8.399 8.261 145 HE2 MET 15 HE2 MET 15 37.159 -7.376 9.691 146 HE3 MET 15 HE3 MET 15 38.591 -7.647 8.701 147 HA PRO 16 HA PRO 16 34.838 -3.238 11.517 148 HB2 PRO 16 HB2 PRO 16 34.243 -0.992 12.908 149 HB3 PRO 16 HB1 PRO 16 35.528 -1.041 11.684 150 HG2 PRO 16 HG2 PRO 16 32.771 0.054 11.494 151 HG3 PRO 16 HG1 PRO 16 34.284 0.671 10.808 152 HD2 PRO 16 HD2 PRO 16 32.394 -0.764 9.375 153 HD3 PRO 16 HD1 PRO 16 34.107 -0.633 8.926 154 H PHE 17 HN PHE 17 34.104 -3.533 13.780 155 HA PHE 17 HA PHE 17 31.215 -4.124 13.880 156 HB2 PHE 17 HB2 PHE 17 31.686 -5.861 15.359 157 HB3 PHE 17 HB1 PHE 17 33.090 -5.899 14.292 158 HD1 PHE 17 HD2 PHE 17 35.180 -4.581 15.004 159 HD2 PHE 17 HD1 PHE 17 31.948 -5.503 17.678 160 HE1 PHE 17 HE2 PHE 17 36.668 -4.172 16.945 161 HE2 PHE 17 HE1 PHE 17 33.435 -5.094 19.619 162 HZ PHE 17 HZ PHE 17 35.797 -4.428 19.253 Start of MODEL 25 1 H1 LYS 1 HT1 LYS 1 27.169 -27.179 -2.111 2 H2 LYS 1 HT2 LYS 1 26.970 -28.070 -0.679 3 H3 LYS 1 HT3 LYS 1 27.909 -26.654 -0.678 4 HA LYS 1 HA LYS 1 25.376 -25.993 -1.660 5 HB2 LYS 1 HB2 LYS 1 23.943 -26.650 0.164 6 HB3 LYS 1 HB1 LYS 1 24.727 -28.112 -0.439 7 HG2 LYS 1 HG2 LYS 1 26.540 -27.579 1.369 8 HG3 LYS 1 HG1 LYS 1 25.277 -26.583 2.093 9 HD2 LYS 1 HD2 LYS 1 24.780 -28.578 3.129 10 HD3 LYS 1 HD1 LYS 1 23.832 -28.799 1.659 11 HE2 LYS 1 HE2 LYS 1 25.966 -29.851 0.661 12 HE3 LYS 1 HE1 LYS 1 26.543 -29.944 2.325 13 HZ1 LYS 1 HZ1 LYS 1 24.373 -31.397 1.025 14 HZ2 LYS 1 HZ2 LYS 1 24.148 -30.968 2.654 15 HZ3 LYS 1 HZ3 LYS 1 25.478 -31.923 2.199 16 H PHE 2 HN PHE 2 25.127 -23.922 -1.097 17 HA PHE 2 HA PHE 2 26.836 -22.170 -0.184 18 HB2 PHE 2 HB2 PHE 2 25.031 -20.868 -0.287 19 HB3 PHE 2 HB1 PHE 2 23.983 -22.282 -0.175 20 HD1 PHE 2 HD1 PHE 2 26.016 -19.942 1.920 21 HD2 PHE 2 HD2 PHE 2 22.695 -22.659 1.755 22 HE1 PHE 2 HE1 PHE 2 25.355 -19.270 4.215 23 HE2 PHE 2 HE2 PHE 2 22.033 -21.988 4.050 24 HZ PHE 2 HZ PHE 2 23.362 -20.294 5.279 25 H ARG 3 HN ARG 3 28.213 -22.010 1.449 26 HA ARG 3 HA ARG 3 27.541 -23.281 4.012 27 HB2 ARG 3 HB2 ARG 3 29.937 -23.324 4.481 28 HB3 ARG 3 HB1 ARG 3 29.586 -24.126 2.958 29 HG2 ARG 3 HG2 ARG 3 30.634 -21.282 3.221 30 HG3 ARG 3 HG1 ARG 3 31.603 -22.684 2.829 31 HD2 ARG 3 HD2 ARG 3 31.180 -22.066 0.687 32 HD3 ARG 3 HD1 ARG 3 29.676 -22.937 0.945 33 HE ARG 3 HE ARG 3 28.575 -20.906 0.789 34 HH11 ARG 3 HH21 ARG 3 31.898 -20.410 1.614 35 HH12 ARG 3 HH22 ARG 3 31.802 -18.682 1.531 36 HH21 ARG 3 HH11 ARG 3 28.442 -18.643 0.677 37 HH22 ARG 3 HH12 ARG 3 29.844 -17.682 1.007 38 H ARG 4 HN ARG 4 29.076 -20.331 2.744 39 HA ARG 4 HA ARG 4 28.594 -18.998 5.310 40 HB2 ARG 4 HB2 ARG 4 30.812 -18.984 3.822 41 HB3 ARG 4 HB1 ARG 4 29.981 -17.638 3.049 42 HG2 ARG 4 HG2 ARG 4 31.027 -16.469 4.727 43 HG3 ARG 4 HG1 ARG 4 29.572 -16.929 5.605 44 HD2 ARG 4 HD2 ARG 4 32.188 -18.465 5.626 45 HD3 ARG 4 HD1 ARG 4 31.624 -17.406 6.911 46 HE ARG 4 HE ARG 4 30.672 -20.084 6.336 47 HH11 ARG 4 HH21 ARG 4 30.021 -17.012 7.792 48 HH12 ARG 4 HH22 ARG 4 28.901 -17.645 8.950 49 HH21 ARG 4 HH11 ARG 4 29.213 -20.921 7.859 50 HH22 ARG 4 HH12 ARG 4 28.442 -19.857 8.988 51 H GLN 5 HN GLN 5 27.234 -17.273 5.509 52 HA GLN 5 HA GLN 5 24.920 -16.819 4.462 53 HB2 GLN 5 HB2 GLN 5 25.713 -14.214 4.286 54 HB3 GLN 5 HB1 GLN 5 25.273 -15.034 5.783 55 HG2 GLN 5 HG2 GLN 5 28.094 -15.141 4.719 56 HG3 GLN 5 HG1 GLN 5 27.544 -13.789 5.705 57 HE21 GLN 5 HE21 GLN 5 29.230 -14.671 7.289 58 HE22 GLN 5 HE22 GLN 5 28.756 -15.924 8.330 59 H ARG 6 HN ARG 6 27.513 -14.964 2.866 60 HA ARG 6 HA ARG 6 25.979 -15.119 0.360 61 HB2 ARG 6 HB2 ARG 6 27.583 -13.254 -0.335 62 HB3 ARG 6 HB1 ARG 6 26.436 -12.855 0.943 63 HG2 ARG 6 HG2 ARG 6 28.866 -14.026 2.033 64 HG3 ARG 6 HG1 ARG 6 29.222 -12.596 1.066 65 HD2 ARG 6 HD2 ARG 6 27.727 -11.241 2.365 66 HD3 ARG 6 HD1 ARG 6 27.064 -12.650 3.185 67 HE ARG 6 HE ARG 6 29.880 -12.445 3.618 68 HH11 ARG 6 HH21 ARG 6 26.804 -11.128 4.499 69 HH12 ARG 6 HH22 ARG 6 27.315 -10.626 6.076 70 HH21 ARG 6 HH11 ARG 6 30.557 -11.792 5.686 71 HH22 ARG 6 HH12 ARG 6 29.440 -11.003 6.748 72 HA PRO 7 HA PRO 7 29.023 -17.849 -1.363 73 HB2 PRO 7 HB2 PRO 7 28.914 -17.167 -4.015 74 HB3 PRO 7 HB1 PRO 7 27.675 -18.139 -3.200 75 HG2 PRO 7 HG2 PRO 7 27.656 -15.250 -3.904 76 HG3 PRO 7 HG1 PRO 7 26.342 -16.437 -3.961 77 HD2 PRO 7 HD2 PRO 7 26.598 -14.603 -1.949 78 HD3 PRO 7 HD1 PRO 7 25.841 -16.193 -1.717 79 H ARG 8 HN ARG 8 30.834 -17.669 -3.238 80 HA ARG 8 HA ARG 8 33.113 -16.709 -2.466 81 HB2 ARG 8 HB2 ARG 8 32.321 -17.490 -4.874 82 HB3 ARG 8 HB1 ARG 8 32.477 -15.767 -5.219 83 HG2 ARG 8 HG2 ARG 8 34.631 -17.552 -4.047 84 HG3 ARG 8 HG1 ARG 8 34.599 -16.898 -5.685 85 HD2 ARG 8 HD2 ARG 8 34.459 -14.583 -4.560 86 HD3 ARG 8 HD1 ARG 8 34.948 -15.410 -3.083 87 HE ARG 8 HE ARG 8 36.791 -16.196 -4.976 88 HH11 ARG 8 HH21 ARG 8 35.593 -13.209 -3.704 89 HH12 ARG 8 HH22 ARG 8 37.087 -12.358 -3.917 90 HH21 ARG 8 HH11 ARG 8 38.756 -15.089 -5.254 91 HH22 ARG 8 HH12 ARG 8 38.877 -13.424 -4.794 92 H LEU 9 HN LEU 9 31.100 -14.493 -4.394 93 HA LEU 9 HA LEU 9 32.168 -12.142 -4.469 94 HB2 LEU 9 HB2 LEU 9 29.543 -12.285 -2.998 95 HB3 LEU 9 HB1 LEU 9 30.095 -11.055 -4.136 96 HG LEU 9 HG LEU 9 29.423 -13.941 -4.773 97 HD11 LEU 9 HD11 LEU 9 28.183 -11.660 -6.201 98 HD12 LEU 9 HD12 LEU 9 27.722 -11.838 -4.509 99 HD13 LEU 9 HD13 LEU 9 27.457 -13.166 -5.639 100 HD21 LEU 9 HD21 LEU 9 29.832 -13.018 -7.173 101 HD22 LEU 9 HD22 LEU 9 31.238 -13.447 -6.199 102 HD23 LEU 9 HD23 LEU 9 30.762 -11.758 -6.366 103 H SER 10 HN SER 10 33.287 -10.734 -3.276 104 HA SER 10 HA SER 10 33.282 -11.067 -0.347 105 HB2 SER 10 HB2 SER 10 35.399 -9.649 -0.536 106 HB3 SER 10 HB1 SER 10 35.485 -11.281 -1.192 107 HG SER 10 HG SER 10 35.258 -10.460 -3.234 108 H HIS 11 HN HIS 11 31.864 -9.748 0.609 109 HA HIS 11 HA HIS 11 31.460 -7.043 -0.482 110 HB2 HIS 11 HB2 HIS 11 29.731 -8.992 0.715 111 HB3 HIS 11 HB1 HIS 11 29.726 -7.533 1.707 112 HD2 HIS 11 HD2 HIS 11 29.204 -5.093 0.045 113 HE1 HIS 11 HE1 HIS 11 27.009 -7.309 -2.799 114 HE2 HIS 11 HE2 HIS 11 27.546 -4.971 -1.968 115 H LYS 12 HN LYS 12 32.550 -5.446 0.394 116 HA LYS 12 HA LYS 12 34.405 -5.133 2.156 117 HB2 LYS 12 HB2 LYS 12 33.237 -3.218 1.157 118 HB3 LYS 12 HB1 LYS 12 31.925 -3.413 2.320 119 HG2 LYS 12 HG2 LYS 12 33.079 -2.328 3.922 120 HG3 LYS 12 HG1 LYS 12 34.503 -3.335 3.660 121 HD2 LYS 12 HD2 LYS 12 33.744 -1.031 1.847 122 HD3 LYS 12 HD1 LYS 12 34.858 -0.869 3.205 123 HE2 LYS 12 HE2 LYS 12 36.545 -1.793 2.030 124 HE3 LYS 12 HE1 LYS 12 35.542 -3.166 1.563 125 HZ1 LYS 12 HZ1 LYS 12 34.702 -2.006 -0.274 126 HZ2 LYS 12 HZ2 LYS 12 36.371 -1.690 -0.289 127 HZ3 LYS 12 HZ3 LYS 12 35.285 -0.513 0.278 128 H GLY 13 HN GLY 13 31.060 -5.112 3.405 129 HA2 GLY 13 HA2 GLY 13 31.502 -5.039 6.096 130 HA3 GLY 13 HA1 GLY 13 30.194 -5.969 5.371 131 HA PRO 14 HA PRO 14 30.032 -6.443 7.643 132 HB2 PRO 14 HB2 PRO 14 31.138 -7.430 10.116 133 HB3 PRO 14 HB1 PRO 14 29.643 -7.923 9.310 134 HG2 PRO 14 HG2 PRO 14 31.877 -9.501 9.602 135 HG3 PRO 14 HG1 PRO 14 30.603 -9.747 8.397 136 HD2 PRO 14 HD2 PRO 14 33.319 -8.543 8.049 137 HD3 PRO 14 HD1 PRO 14 32.359 -9.515 6.911 138 H MET 15 HN MET 15 33.244 -6.724 9.167 139 HA MET 15 HA MET 15 33.621 -4.781 10.812 140 HB2 MET 15 HB2 MET 15 35.755 -4.164 9.182 141 HB3 MET 15 HB1 MET 15 35.696 -5.477 10.359 142 HG2 MET 15 HG2 MET 15 35.019 -7.060 8.696 143 HG3 MET 15 HG1 MET 15 34.705 -5.786 7.517 144 HE1 MET 15 HE1 MET 15 37.910 -4.778 6.035 145 HE2 MET 15 HE2 MET 15 36.503 -4.066 6.821 146 HE3 MET 15 HE3 MET 15 36.286 -5.367 5.653 147 HA PRO 16 HA PRO 16 34.956 -3.022 11.467 148 HB2 PRO 16 HB2 PRO 16 34.368 -0.687 12.711 149 HB3 PRO 16 HB1 PRO 16 35.593 -0.803 11.432 150 HG2 PRO 16 HG2 PRO 16 32.805 0.217 11.297 151 HG3 PRO 16 HG1 PRO 16 34.267 0.803 10.485 152 HD2 PRO 16 HD2 PRO 16 32.337 -0.780 9.276 153 HD3 PRO 16 HD1 PRO 16 34.020 -0.649 8.724 154 H PHE 17 HN PHE 17 34.236 -4.131 13.179 155 HA PHE 17 HA PHE 17 32.039 -5.261 13.862 156 HB2 PHE 17 HB2 PHE 17 32.761 -3.760 16.248 157 HB3 PHE 17 HB1 PHE 17 32.899 -5.487 15.917 158 HD1 PHE 17 HD2 PHE 17 34.540 -2.190 15.388 159 HD2 PHE 17 HD1 PHE 17 34.967 -6.460 15.239 160 HE1 PHE 17 HE2 PHE 17 36.983 -1.933 15.051 161 HE2 PHE 17 HE1 PHE 17 37.410 -6.205 14.903 162 HZ PHE 17 HZ PHE 17 38.419 -3.941 14.809 Start of MODEL 26 1 H1 LYS 1 HT1 LYS 1 24.529 5.058 -15.625 2 H2 LYS 1 HT2 LYS 1 24.870 5.700 -17.160 3 H3 LYS 1 HT3 LYS 1 23.263 5.592 -16.620 4 HA LYS 1 HA LYS 1 24.016 7.861 -16.456 5 HB2 LYS 1 HB2 LYS 1 23.777 8.064 -13.892 6 HB3 LYS 1 HB1 LYS 1 22.447 7.307 -14.769 7 HG2 LYS 1 HG2 LYS 1 23.303 5.084 -14.220 8 HG3 LYS 1 HG1 LYS 1 24.706 5.796 -13.422 9 HD2 LYS 1 HD2 LYS 1 22.257 6.944 -12.383 10 HD3 LYS 1 HD1 LYS 1 22.225 5.187 -12.243 11 HE2 LYS 1 HE2 LYS 1 24.397 5.208 -11.110 12 HE3 LYS 1 HE1 LYS 1 24.499 6.958 -11.303 13 HZ1 LYS 1 HZ1 LYS 1 23.680 6.669 -9.165 14 HZ2 LYS 1 HZ2 LYS 1 22.652 5.394 -9.613 15 HZ3 LYS 1 HZ3 LYS 1 22.282 6.986 -10.072 16 H PHE 2 HN PHE 2 26.344 5.686 -16.239 17 HA PHE 2 HA PHE 2 28.657 6.298 -16.421 18 HB2 PHE 2 HB2 PHE 2 28.132 8.687 -15.701 19 HB3 PHE 2 HB1 PHE 2 28.286 8.117 -14.037 20 HD1 PHE 2 HD2 PHE 2 30.126 7.820 -17.307 21 HD2 PHE 2 HD1 PHE 2 30.389 8.379 -13.053 22 HE1 PHE 2 HE2 PHE 2 32.586 8.043 -17.487 23 HE2 PHE 2 HE1 PHE 2 32.848 8.601 -13.237 24 HZ PHE 2 HZ PHE 2 33.948 8.436 -15.453 25 H ARG 3 HN ARG 3 29.463 6.909 -13.390 26 HA ARG 3 HA ARG 3 28.926 5.171 -11.508 27 HB2 ARG 3 HB2 ARG 3 30.377 3.123 -11.909 28 HB3 ARG 3 HB1 ARG 3 28.881 3.169 -12.826 29 HG2 ARG 3 HG2 ARG 3 30.071 3.027 -14.747 30 HG3 ARG 3 HG1 ARG 3 30.914 4.523 -14.339 31 HD2 ARG 3 HD2 ARG 3 32.479 2.616 -14.645 32 HD3 ARG 3 HD1 ARG 3 32.548 3.291 -13.019 33 HE ARG 3 HE ARG 3 30.739 1.033 -13.368 34 HH11 ARG 3 HH21 ARG 3 33.876 2.201 -12.485 35 HH12 ARG 3 HH22 ARG 3 34.281 0.804 -11.545 36 HH21 ARG 3 HH11 ARG 3 31.267 -0.804 -12.143 37 HH22 ARG 3 HH12 ARG 3 32.806 -0.898 -11.353 38 H ARG 4 HN ARG 4 30.392 5.223 -9.869 39 HA ARG 4 HA ARG 4 32.865 6.707 -10.421 40 HB2 ARG 4 HB2 ARG 4 31.005 7.094 -8.496 41 HB3 ARG 4 HB1 ARG 4 32.124 6.039 -7.636 42 HG2 ARG 4 HG2 ARG 4 33.998 7.559 -8.372 43 HG3 ARG 4 HG1 ARG 4 32.773 8.664 -8.996 44 HD2 ARG 4 HD2 ARG 4 33.253 7.836 -6.135 45 HD3 ARG 4 HD1 ARG 4 33.254 9.461 -6.813 46 HE ARG 4 HE ARG 4 30.955 7.985 -5.924 47 HH11 ARG 4 HH21 ARG 4 32.137 10.331 -8.177 48 HH12 ARG 4 HH22 ARG 4 30.605 11.114 -8.378 49 HH21 ARG 4 HH11 ARG 4 28.943 9.008 -6.182 50 HH22 ARG 4 HH12 ARG 4 28.797 10.365 -7.249 51 H GLN 5 HN GLN 5 34.852 5.886 -10.102 52 HA GLN 5 HA GLN 5 35.801 3.529 -10.511 53 HB2 GLN 5 HB2 GLN 5 37.468 3.814 -8.533 54 HB3 GLN 5 HB1 GLN 5 37.445 5.005 -9.831 55 HG2 GLN 5 HG2 GLN 5 36.786 6.653 -8.436 56 HG3 GLN 5 HG1 GLN 5 35.539 5.651 -7.706 57 HE21 GLN 5 HE21 GLN 5 36.800 3.664 -6.393 58 HE22 GLN 5 HE22 GLN 5 37.950 4.257 -5.294 59 H ARG 6 HN ARG 6 34.651 4.227 -7.212 60 HA ARG 6 HA ARG 6 33.094 2.360 -6.382 61 HB2 ARG 6 HB2 ARG 6 34.109 0.468 -7.383 62 HB3 ARG 6 HB1 ARG 6 35.719 0.933 -6.825 63 HG2 ARG 6 HG2 ARG 6 35.350 0.131 -4.701 64 HG3 ARG 6 HG1 ARG 6 33.627 0.512 -4.742 65 HD2 ARG 6 HD2 ARG 6 33.226 -1.371 -6.250 66 HD3 ARG 6 HD1 ARG 6 34.949 -1.741 -6.271 67 HE ARG 6 HE ARG 6 34.417 -1.843 -3.644 68 HH11 ARG 6 HH21 ARG 6 32.762 -3.111 -6.405 69 HH12 ARG 6 HH22 ARG 6 32.106 -4.472 -5.561 70 HH21 ARG 6 HH11 ARG 6 33.561 -3.628 -2.528 71 HH22 ARG 6 HH12 ARG 6 32.557 -4.766 -3.365 72 HA PRO 7 HA PRO 7 35.364 4.457 -2.984 73 HB2 PRO 7 HB2 PRO 7 33.238 5.771 -1.905 74 HB3 PRO 7 HB1 PRO 7 34.161 6.398 -3.284 75 HG2 PRO 7 HG2 PRO 7 31.489 5.154 -3.211 76 HG3 PRO 7 HG1 PRO 7 32.149 6.355 -4.329 77 HD2 PRO 7 HD2 PRO 7 31.870 3.586 -4.826 78 HD3 PRO 7 HD1 PRO 7 32.790 4.743 -5.809 79 H ARG 8 HN ARG 8 34.719 4.530 -0.522 80 HA ARG 8 HA ARG 8 33.731 1.843 0.146 81 HB2 ARG 8 HB2 ARG 8 35.280 3.820 1.836 82 HB3 ARG 8 HB1 ARG 8 34.872 2.164 2.287 83 HG2 ARG 8 HG2 ARG 8 36.885 1.633 1.380 84 HG3 ARG 8 HG1 ARG 8 36.055 1.804 -0.168 85 HD2 ARG 8 HD2 ARG 8 36.686 4.214 -0.200 86 HD3 ARG 8 HD1 ARG 8 37.591 3.971 1.291 87 HE ARG 8 HE ARG 8 39.285 3.036 0.021 88 HH11 ARG 8 HH21 ARG 8 36.283 2.957 -1.699 89 HH12 ARG 8 HH22 ARG 8 36.979 2.344 -3.163 90 HH21 ARG 8 HH11 ARG 8 40.205 2.231 -1.894 91 HH22 ARG 8 HH12 ARG 8 39.199 1.933 -3.272 92 H LEU 9 HN LEU 9 31.998 4.186 -0.478 93 HA LEU 9 HA LEU 9 30.708 5.656 1.213 94 HB2 LEU 9 HB2 LEU 9 29.530 3.503 -0.502 95 HB3 LEU 9 HB1 LEU 9 28.479 4.490 0.513 96 HG LEU 9 HG LEU 9 30.536 5.856 -1.188 97 HD11 LEU 9 HD11 LEU 9 27.833 4.892 -2.175 98 HD12 LEU 9 HD12 LEU 9 29.392 4.258 -2.703 99 HD13 LEU 9 HD13 LEU 9 28.949 5.926 -3.066 100 HD21 LEU 9 HD21 LEU 9 28.775 6.812 0.591 101 HD22 LEU 9 HD22 LEU 9 27.710 6.753 -0.812 102 HD23 LEU 9 HD23 LEU 9 29.191 7.709 -0.869 103 H SER 10 HN SER 10 30.007 2.161 1.359 104 HA SER 10 HA SER 10 29.183 2.489 4.166 105 HB2 SER 10 HB2 SER 10 27.696 1.382 2.333 106 HB3 SER 10 HB1 SER 10 28.767 -0.002 2.539 107 HG SER 10 HG SER 10 27.733 -0.426 4.307 108 H HIS 11 HN HIS 11 31.077 2.402 5.268 109 HA HIS 11 HA HIS 11 33.432 1.351 5.127 110 HB2 HIS 11 HB2 HIS 11 31.667 0.549 7.442 111 HB3 HIS 11 HB1 HIS 11 33.423 0.717 7.460 112 HD2 HIS 11 HD2 HIS 11 32.598 2.811 9.493 113 HE1 HIS 11 HE1 HIS 11 31.848 5.628 6.438 114 HE2 HIS 11 HE2 HIS 11 32.201 5.331 8.936 115 H LYS 12 HN LYS 12 33.837 -0.267 3.691 116 HA LYS 12 HA LYS 12 32.888 -2.516 2.868 117 HB2 LYS 12 HB2 LYS 12 35.343 -1.779 2.796 118 HB3 LYS 12 HB1 LYS 12 35.552 -2.765 4.243 119 HG2 LYS 12 HG2 LYS 12 34.315 -4.604 2.833 120 HG3 LYS 12 HG1 LYS 12 34.829 -3.628 1.458 121 HD2 LYS 12 HD2 LYS 12 36.686 -4.983 1.655 122 HD3 LYS 12 HD1 LYS 12 37.160 -3.695 2.762 123 HE2 LYS 12 HE2 LYS 12 35.964 -5.084 4.585 124 HE3 LYS 12 HE1 LYS 12 36.028 -6.412 3.425 125 HZ1 LYS 12 HZ1 LYS 12 38.530 -5.524 3.298 126 HZ2 LYS 12 HZ2 LYS 12 38.026 -6.744 4.369 127 HZ3 LYS 12 HZ3 LYS 12 38.175 -5.141 4.913 128 H GLY 13 HN GLY 13 31.252 -3.482 4.039 129 HA2 GLY 13 HA2 GLY 13 31.472 -4.355 6.727 130 HA3 GLY 13 HA1 GLY 13 30.267 -4.894 5.562 131 HA PRO 14 HA PRO 14 30.026 -6.264 7.423 132 HB2 PRO 14 HB2 PRO 14 30.526 -8.132 9.318 133 HB3 PRO 14 HB1 PRO 14 29.754 -8.531 7.772 134 HG2 PRO 14 HG2 PRO 14 32.555 -8.962 8.656 135 HG3 PRO 14 HG1 PRO 14 31.522 -9.975 7.637 136 HD2 PRO 14 HD2 PRO 14 33.501 -8.261 6.681 137 HD3 PRO 14 HD1 PRO 14 32.144 -8.883 5.719 138 H MET 15 HN MET 15 33.305 -5.804 7.721 139 HA MET 15 HA MET 15 33.158 -4.812 10.485 140 HB2 MET 15 HB2 MET 15 35.768 -4.446 9.615 141 HB3 MET 15 HB1 MET 15 35.180 -5.798 10.582 142 HG2 MET 15 HG2 MET 15 34.719 -7.088 8.552 143 HG3 MET 15 HG1 MET 15 35.217 -5.724 7.550 144 HE1 MET 15 HE1 MET 15 38.560 -6.793 6.702 145 HE2 MET 15 HE2 MET 15 37.415 -5.454 6.628 146 HE3 MET 15 HE3 MET 15 36.880 -7.085 6.231 147 HA PRO 16 HA PRO 16 34.811 -3.511 11.538 148 HB2 PRO 16 HB2 PRO 16 34.632 -1.222 12.972 149 HB3 PRO 16 HB1 PRO 16 35.953 -1.522 11.827 150 HG2 PRO 16 HG2 PRO 16 33.544 0.185 11.532 151 HG3 PRO 16 HG1 PRO 16 35.187 0.426 10.917 152 HD2 PRO 16 HD2 PRO 16 33.033 -0.531 9.413 153 HD3 PRO 16 HD1 PRO 16 34.746 -0.708 8.978 154 H PHE 17 HN PHE 17 33.832 -3.948 13.591 155 HA PHE 17 HA PHE 17 30.896 -3.663 13.567 156 HB2 PHE 17 HB2 PHE 17 32.200 -5.949 13.736 157 HB3 PHE 17 HB1 PHE 17 32.346 -5.497 15.435 158 HD1 PHE 17 HD1 PHE 17 30.157 -4.729 16.631 159 HD2 PHE 17 HD2 PHE 17 30.233 -6.970 12.967 160 HE1 PHE 17 HE1 PHE 17 27.821 -5.462 17.031 161 HE2 PHE 17 HE2 PHE 17 27.897 -7.704 13.367 162 HZ PHE 17 HZ PHE 17 26.692 -6.948 15.398 Start of MODEL 27 1 H1 LYS 1 HT1 LYS 1 52.728 -32.157 -9.091 2 H2 LYS 1 HT2 LYS 1 53.150 -31.477 -7.593 3 H3 LYS 1 HT3 LYS 1 53.933 -30.967 -9.012 4 HA LYS 1 HA LYS 1 51.935 -29.972 -9.846 5 HB2 LYS 1 HB2 LYS 1 50.178 -30.016 -7.679 6 HB3 LYS 1 HB1 LYS 1 50.006 -30.937 -9.174 7 HG2 LYS 1 HG2 LYS 1 51.180 -32.827 -8.220 8 HG3 LYS 1 HG1 LYS 1 51.577 -31.904 -6.770 9 HD2 LYS 1 HD2 LYS 1 48.694 -32.080 -7.487 10 HD3 LYS 1 HD1 LYS 1 49.453 -33.556 -6.888 11 HE2 LYS 1 HE2 LYS 1 50.057 -32.549 -4.832 12 HE3 LYS 1 HE1 LYS 1 49.798 -30.921 -5.458 13 HZ1 LYS 1 HZ1 LYS 1 47.685 -32.963 -5.024 14 HZ2 LYS 1 HZ2 LYS 1 47.437 -31.392 -5.624 15 HZ3 LYS 1 HZ3 LYS 1 47.979 -31.622 -4.029 16 H PHE 2 HN PHE 2 52.592 -27.945 -9.691 17 HA PHE 2 HA PHE 2 54.137 -26.573 -8.096 18 HB2 PHE 2 HB2 PHE 2 52.372 -24.604 -8.279 19 HB3 PHE 2 HB1 PHE 2 53.228 -25.208 -9.697 20 HD1 PHE 2 HD1 PHE 2 52.114 -26.979 -11.142 21 HD2 PHE 2 HD2 PHE 2 50.013 -24.798 -8.095 22 HE1 PHE 2 HE1 PHE 2 49.952 -27.617 -12.175 23 HE2 PHE 2 HE2 PHE 2 47.851 -25.435 -9.130 24 HZ PHE 2 HZ PHE 2 47.821 -26.845 -11.170 25 H ARG 3 HN ARG 3 50.776 -27.242 -7.219 26 HA ARG 3 HA ARG 3 50.782 -27.821 -4.661 27 HB2 ARG 3 HB2 ARG 3 52.145 -26.147 -3.770 28 HB3 ARG 3 HB1 ARG 3 51.500 -24.907 -4.848 29 HG2 ARG 3 HG2 ARG 3 49.523 -24.676 -3.593 30 HG3 ARG 3 HG1 ARG 3 49.738 -26.235 -2.794 31 HD2 ARG 3 HD2 ARG 3 51.588 -25.397 -1.500 32 HD3 ARG 3 HD1 ARG 3 51.624 -23.899 -2.421 33 HE ARG 3 HE ARG 3 49.817 -24.551 -0.256 34 HH11 ARG 3 HH21 ARG 3 50.373 -22.668 -3.104 35 HH12 ARG 3 HH22 ARG 3 49.311 -21.384 -2.632 36 HH21 ARG 3 HH11 ARG 3 48.429 -22.869 0.376 37 HH22 ARG 3 HH12 ARG 3 48.210 -21.498 -0.661 38 H ARG 4 HN ARG 4 49.535 -24.777 -5.992 39 HA ARG 4 HA ARG 4 47.358 -24.554 -7.007 40 HB2 ARG 4 HB2 ARG 4 46.743 -26.946 -6.503 41 HB3 ARG 4 HB1 ARG 4 46.316 -26.418 -4.870 42 HG2 ARG 4 HG2 ARG 4 44.752 -24.747 -5.876 43 HG3 ARG 4 HG1 ARG 4 45.114 -25.421 -7.466 44 HD2 ARG 4 HD2 ARG 4 44.475 -27.703 -6.312 45 HD3 ARG 4 HD1 ARG 4 43.624 -26.661 -5.175 46 HE ARG 4 HE ARG 4 42.069 -26.195 -6.841 47 HH11 ARG 4 HH21 ARG 4 44.915 -27.658 -8.160 48 HH12 ARG 4 HH22 ARG 4 44.234 -27.884 -9.736 49 HH21 ARG 4 HH11 ARG 4 41.170 -26.492 -8.904 50 HH22 ARG 4 HH12 ARG 4 42.115 -27.224 -10.158 51 H GLN 5 HN GLN 5 46.290 -22.744 -6.482 52 HA GLN 5 HA GLN 5 46.572 -21.755 -3.722 53 HB2 GLN 5 HB2 GLN 5 46.249 -19.551 -4.618 54 HB3 GLN 5 HB1 GLN 5 47.415 -20.369 -5.658 55 HG2 GLN 5 HG2 GLN 5 46.036 -19.684 -7.336 56 HG3 GLN 5 HG1 GLN 5 45.075 -21.084 -6.860 57 HE21 GLN 5 HE21 GLN 5 42.938 -20.323 -7.051 58 HE22 GLN 5 HE22 GLN 5 42.356 -18.925 -6.284 59 H ARG 6 HN ARG 6 44.703 -20.372 -2.951 60 HA ARG 6 HA ARG 6 42.200 -21.823 -3.484 61 HB2 ARG 6 HB2 ARG 6 43.409 -20.551 -1.111 62 HB3 ARG 6 HB1 ARG 6 41.675 -20.292 -1.294 63 HG2 ARG 6 HG2 ARG 6 42.129 -22.337 0.010 64 HG3 ARG 6 HG1 ARG 6 41.330 -22.727 -1.513 65 HD2 ARG 6 HD2 ARG 6 43.248 -23.647 -2.443 66 HD3 ARG 6 HD1 ARG 6 44.323 -22.687 -1.430 67 HE ARG 6 HE ARG 6 43.003 -24.335 0.330 68 HH11 ARG 6 HH21 ARG 6 44.894 -24.731 -2.540 69 HH12 ARG 6 HH22 ARG 6 45.520 -26.279 -2.081 70 HH21 ARG 6 HH11 ARG 6 43.819 -26.365 0.939 71 HH22 ARG 6 HH12 ARG 6 44.911 -27.204 -0.110 72 HA PRO 7 HA PRO 7 39.976 -18.592 -5.499 73 HB2 PRO 7 HB2 PRO 7 38.286 -18.370 -3.039 74 HB3 PRO 7 HB1 PRO 7 37.793 -18.522 -4.735 75 HG2 PRO 7 HG2 PRO 7 37.739 -20.582 -2.995 76 HG3 PRO 7 HG1 PRO 7 37.999 -20.783 -4.734 77 HD2 PRO 7 HD2 PRO 7 39.900 -21.177 -2.531 78 HD3 PRO 7 HD1 PRO 7 40.016 -21.700 -4.224 79 H ARG 8 HN ARG 8 40.387 -18.003 -2.029 80 HA ARG 8 HA ARG 8 42.089 -16.150 -1.565 81 HB2 ARG 8 HB2 ARG 8 41.247 -13.868 -1.975 82 HB3 ARG 8 HB1 ARG 8 41.522 -14.706 -3.487 83 HG2 ARG 8 HG2 ARG 8 38.909 -15.358 -3.055 84 HG3 ARG 8 HG1 ARG 8 38.979 -13.807 -2.231 85 HD2 ARG 8 HD2 ARG 8 39.411 -14.410 -5.136 86 HD3 ARG 8 HD1 ARG 8 38.442 -13.147 -4.390 87 HE ARG 8 HE ARG 8 41.234 -12.985 -5.057 88 HH11 ARG 8 HH21 ARG 8 38.756 -11.944 -2.877 89 HH12 ARG 8 HH22 ARG 8 39.533 -10.447 -2.489 90 HH21 ARG 8 HH11 ARG 8 42.256 -11.019 -4.559 91 HH22 ARG 8 HH12 ARG 8 41.515 -9.923 -3.441 92 H LEU 9 HN LEU 9 40.827 -17.716 0.016 93 HA LEU 9 HA LEU 9 38.710 -17.528 1.484 94 HB2 LEU 9 HB2 LEU 9 41.544 -17.532 2.389 95 HB3 LEU 9 HB1 LEU 9 40.293 -17.311 3.612 96 HG LEU 9 HG LEU 9 39.169 -19.367 2.848 97 HD11 LEU 9 HD11 LEU 9 39.715 -19.412 0.515 98 HD12 LEU 9 HD12 LEU 9 40.491 -20.827 1.226 99 HD13 LEU 9 HD13 LEU 9 41.446 -19.391 0.855 100 HD21 LEU 9 HD21 LEU 9 40.541 -20.698 4.095 101 HD22 LEU 9 HD22 LEU 9 41.453 -19.209 4.345 102 HD23 LEU 9 HD23 LEU 9 41.949 -20.349 3.094 103 H SER 10 HN SER 10 41.227 -15.060 1.969 104 HA SER 10 HA SER 10 40.556 -13.327 3.744 105 HB2 SER 10 HB2 SER 10 40.524 -12.074 1.037 106 HB3 SER 10 HB1 SER 10 41.391 -11.588 2.491 107 HG SER 10 HG SER 10 42.996 -12.595 1.574 108 H HIS 11 HN HIS 11 38.616 -12.990 4.667 109 HA HIS 11 HA HIS 11 36.300 -12.393 2.951 110 HB2 HIS 11 HB2 HIS 11 35.235 -12.519 5.415 111 HB3 HIS 11 HB1 HIS 11 35.494 -13.950 4.418 112 HD2 HIS 11 HD2 HIS 11 37.203 -12.161 7.502 113 HE1 HIS 11 HE1 HIS 11 38.824 -16.041 7.128 114 HE2 HIS 11 HE2 HIS 11 38.770 -13.954 8.573 115 H LYS 12 HN LYS 12 35.789 -10.336 2.632 116 HA LYS 12 HA LYS 12 36.735 -8.313 4.553 117 HB2 LYS 12 HB2 LYS 12 36.322 -8.385 1.643 118 HB3 LYS 12 HB1 LYS 12 35.727 -6.917 2.420 119 HG2 LYS 12 HG2 LYS 12 37.913 -6.583 3.500 120 HG3 LYS 12 HG1 LYS 12 38.514 -8.066 2.756 121 HD2 LYS 12 HD2 LYS 12 39.173 -6.783 1.019 122 HD3 LYS 12 HD1 LYS 12 37.464 -6.617 0.616 123 HE2 LYS 12 HE2 LYS 12 38.357 -4.391 0.789 124 HE3 LYS 12 HE1 LYS 12 37.377 -4.664 2.230 125 HZ1 LYS 12 HZ1 LYS 12 39.821 -3.731 2.369 126 HZ2 LYS 12 HZ2 LYS 12 40.206 -5.385 2.355 127 HZ3 LYS 12 HZ3 LYS 12 39.192 -4.757 3.564 128 H GLY 13 HN GLY 13 35.338 -7.380 5.894 129 HA2 GLY 13 HA2 GLY 13 33.313 -6.204 6.357 130 HA3 GLY 13 HA1 GLY 13 32.511 -7.151 5.109 131 HA PRO 14 HA PRO 14 30.866 -6.286 6.531 132 HB2 PRO 14 HB2 PRO 14 29.308 -5.881 8.708 133 HB3 PRO 14 HB1 PRO 14 28.958 -7.146 7.515 134 HG2 PRO 14 HG2 PRO 14 30.175 -7.374 10.213 135 HG3 PRO 14 HG1 PRO 14 29.074 -8.476 9.370 136 HD2 PRO 14 HD2 PRO 14 31.836 -8.823 9.567 137 HD3 PRO 14 HD1 PRO 14 30.794 -9.601 8.356 138 H MET 15 HN MET 15 33.314 -6.602 8.613 139 HA MET 15 HA MET 15 33.707 -4.908 10.507 140 HB2 MET 15 HB2 MET 15 35.924 -4.567 9.861 141 HB3 MET 15 HB1 MET 15 35.461 -6.025 8.984 142 HG2 MET 15 HG2 MET 15 34.762 -4.375 7.089 143 HG3 MET 15 HG1 MET 15 35.792 -3.223 7.937 144 HE1 MET 15 HE1 MET 15 38.021 -4.155 4.999 145 HE2 MET 15 HE2 MET 15 36.823 -3.057 5.678 146 HE3 MET 15 HE3 MET 15 36.296 -4.496 4.809 147 HA PRO 16 HA PRO 16 34.910 -3.190 11.456 148 HB2 PRO 16 HB2 PRO 16 34.139 -1.112 13.019 149 HB3 PRO 16 HB1 PRO 16 35.399 -0.959 11.779 150 HG2 PRO 16 HG2 PRO 16 32.551 -0.113 11.698 151 HG3 PRO 16 HG1 PRO 16 33.990 0.690 11.048 152 HD2 PRO 16 HD2 PRO 16 32.224 -0.792 9.519 153 HD3 PRO 16 HD1 PRO 16 33.920 -0.497 9.080 154 H PHE 17 HN PHE 17 34.047 -3.000 13.951 155 HA PHE 17 HA PHE 17 31.480 -4.456 13.955 156 HB2 PHE 17 HB2 PHE 17 32.231 -5.268 16.195 157 HB3 PHE 17 HB1 PHE 17 33.318 -5.732 14.886 158 HD1 PHE 17 HD1 PHE 17 35.361 -4.235 14.430 159 HD2 PHE 17 HD2 PHE 17 33.027 -4.018 18.030 160 HE1 PHE 17 HE1 PHE 17 37.234 -3.081 15.574 161 HE2 PHE 17 HE2 PHE 17 34.901 -2.863 19.174 162 HZ PHE 17 HZ PHE 17 37.003 -2.395 17.946 Start of MODEL 28 1 H1 LYS 1 HT1 LYS 1 35.604 9.927 -11.253 2 H2 LYS 1 HT2 LYS 1 35.467 8.884 -12.586 3 H3 LYS 1 HT3 LYS 1 35.898 10.512 -12.817 4 HA LYS 1 HA LYS 1 37.517 8.420 -11.471 5 HB2 LYS 1 HB2 LYS 1 37.288 8.639 -14.082 6 HB3 LYS 1 HB1 LYS 1 38.324 10.049 -13.867 7 HG2 LYS 1 HG2 LYS 1 40.020 8.679 -12.760 8 HG3 LYS 1 HG1 LYS 1 38.976 7.261 -12.865 9 HD2 LYS 1 HD2 LYS 1 38.964 7.671 -15.407 10 HD3 LYS 1 HD1 LYS 1 40.326 8.755 -15.114 11 HE2 LYS 1 HE2 LYS 1 41.575 6.925 -14.050 12 HE3 LYS 1 HE1 LYS 1 40.209 5.836 -14.295 13 HZ1 LYS 1 HZ1 LYS 1 40.420 6.296 -16.709 14 HZ2 LYS 1 HZ2 LYS 1 41.758 5.488 -16.045 15 HZ3 LYS 1 HZ3 LYS 1 41.851 7.149 -16.389 16 H PHE 2 HN PHE 2 39.743 9.250 -11.073 17 HA PHE 2 HA PHE 2 41.062 11.411 -10.889 18 HB2 PHE 2 HB2 PHE 2 39.323 13.007 -10.536 19 HB3 PHE 2 HB1 PHE 2 38.611 12.050 -9.232 20 HD1 PHE 2 HD1 PHE 2 41.837 13.729 -10.157 21 HD2 PHE 2 HD2 PHE 2 39.136 12.574 -7.023 22 HE1 PHE 2 HE1 PHE 2 43.250 14.918 -8.502 23 HE2 PHE 2 HE2 PHE 2 40.547 13.762 -5.369 24 HZ PHE 2 HZ PHE 2 42.604 14.934 -6.107 25 H ARG 3 HN ARG 3 39.321 10.781 -7.902 26 HA ARG 3 HA ARG 3 40.385 8.726 -6.648 27 HB2 ARG 3 HB2 ARG 3 42.615 10.671 -7.067 28 HB3 ARG 3 HB1 ARG 3 42.469 9.981 -5.465 29 HG2 ARG 3 HG2 ARG 3 42.278 8.077 -7.759 30 HG3 ARG 3 HG1 ARG 3 43.863 8.747 -7.379 31 HD2 ARG 3 HD2 ARG 3 42.105 7.567 -5.234 32 HD3 ARG 3 HD1 ARG 3 43.181 6.564 -6.191 33 HE ARG 3 HE ARG 3 45.053 7.728 -5.260 34 HH11 ARG 3 HH21 ARG 3 41.993 8.623 -3.908 35 HH12 ARG 3 HH22 ARG 3 42.685 9.372 -2.512 36 HH21 ARG 3 HH11 ARG 3 45.957 8.722 -3.445 37 HH22 ARG 3 HH12 ARG 3 44.926 9.432 -2.249 38 H ARG 4 HN ARG 4 38.503 9.194 -5.524 39 HA ARG 4 HA ARG 4 38.528 11.530 -3.744 40 HB2 ARG 4 HB2 ARG 4 36.502 10.745 -5.185 41 HB3 ARG 4 HB1 ARG 4 36.290 9.535 -3.920 42 HG2 ARG 4 HG2 ARG 4 36.344 11.414 -2.234 43 HG3 ARG 4 HG1 ARG 4 36.306 12.545 -3.587 44 HD2 ARG 4 HD2 ARG 4 34.036 12.156 -2.728 45 HD3 ARG 4 HD1 ARG 4 34.193 11.538 -4.369 46 HE ARG 4 HE ARG 4 34.791 9.403 -2.709 47 HH11 ARG 4 HH21 ARG 4 32.157 11.587 -3.232 48 HH12 ARG 4 HH22 ARG 4 30.939 10.448 -2.765 49 HH21 ARG 4 HH11 ARG 4 33.199 7.905 -2.093 50 HH22 ARG 4 HH12 ARG 4 31.529 8.363 -2.120 51 H GLN 5 HN GLN 5 39.363 11.298 -1.795 52 HA GLN 5 HA GLN 5 40.568 9.467 -0.433 53 HB2 GLN 5 HB2 GLN 5 39.561 10.204 1.697 54 HB3 GLN 5 HB1 GLN 5 39.916 11.560 0.626 55 HG2 GLN 5 HG2 GLN 5 37.766 12.182 0.919 56 HG3 GLN 5 HG1 GLN 5 37.343 10.815 -0.110 57 HE21 GLN 5 HE21 GLN 5 37.487 11.929 3.246 58 HE22 GLN 5 HE22 GLN 5 36.625 10.620 3.899 59 H ARG 6 HN ARG 6 40.422 7.404 0.032 60 HA ARG 6 HA ARG 6 39.465 5.484 1.024 61 HB2 ARG 6 HB2 ARG 6 37.414 6.959 1.604 62 HB3 ARG 6 HB1 ARG 6 36.724 6.303 0.117 63 HG2 ARG 6 HG2 ARG 6 37.099 4.015 0.948 64 HG3 ARG 6 HG1 ARG 6 37.791 4.666 2.435 65 HD2 ARG 6 HD2 ARG 6 35.732 5.569 3.141 66 HD3 ARG 6 HD1 ARG 6 35.034 5.469 1.528 67 HE ARG 6 HE ARG 6 34.409 3.295 2.017 68 HH11 ARG 6 HH21 ARG 6 36.971 4.324 4.103 69 HH12 ARG 6 HH22 ARG 6 36.915 2.909 5.099 70 HH21 ARG 6 HH11 ARG 6 34.323 1.440 3.325 71 HH22 ARG 6 HH12 ARG 6 35.416 1.276 4.658 72 HA PRO 7 HA PRO 7 39.311 4.527 -3.557 73 HB2 PRO 7 HB2 PRO 7 41.790 3.405 -3.769 74 HB3 PRO 7 HB1 PRO 7 41.489 5.141 -3.979 75 HG2 PRO 7 HG2 PRO 7 42.614 3.682 -1.653 76 HG3 PRO 7 HG1 PRO 7 43.017 5.285 -2.289 77 HD2 PRO 7 HD2 PRO 7 41.416 4.846 -0.072 78 HD3 PRO 7 HD1 PRO 7 41.379 6.320 -1.061 79 H ARG 8 HN ARG 8 41.589 2.270 -2.138 80 HA ARG 8 HA ARG 8 39.625 0.111 -2.504 81 HB2 ARG 8 HB2 ARG 8 42.615 -0.062 -2.050 82 HB3 ARG 8 HB1 ARG 8 41.540 -1.394 -2.479 83 HG2 ARG 8 HG2 ARG 8 41.018 -0.356 -4.613 84 HG3 ARG 8 HG1 ARG 8 41.941 1.083 -4.179 85 HD2 ARG 8 HD2 ARG 8 43.381 -0.203 -5.573 86 HD3 ARG 8 HD1 ARG 8 43.965 -0.453 -3.933 87 HE ARG 8 HE ARG 8 42.612 -2.420 -5.625 88 HH11 ARG 8 HH21 ARG 8 43.819 -1.515 -2.508 89 HH12 ARG 8 HH22 ARG 8 43.890 -3.139 -1.917 90 HH21 ARG 8 HH11 ARG 8 42.701 -4.548 -4.852 91 HH22 ARG 8 HH12 ARG 8 43.256 -4.856 -3.240 92 H LEU 9 HN LEU 9 42.383 0.316 -0.299 93 HA LEU 9 HA LEU 9 41.882 -1.135 1.781 94 HB2 LEU 9 HB2 LEU 9 42.576 0.722 3.341 95 HB3 LEU 9 HB1 LEU 9 43.634 0.470 1.953 96 HG LEU 9 HG LEU 9 41.498 2.309 1.283 97 HD11 LEU 9 HD11 LEU 9 42.282 4.172 2.750 98 HD12 LEU 9 HD12 LEU 9 43.262 3.013 3.648 99 HD13 LEU 9 HD13 LEU 9 41.503 2.876 3.658 100 HD21 LEU 9 HD21 LEU 9 43.424 3.705 0.617 101 HD22 LEU 9 HD22 LEU 9 43.635 2.044 0.063 102 HD23 LEU 9 HD23 LEU 9 44.513 2.618 1.480 103 H SER 10 HN SER 10 39.644 -1.713 1.873 104 HA SER 10 HA SER 10 37.851 0.305 3.056 105 HB2 SER 10 HB2 SER 10 37.486 -1.898 1.197 106 HB3 SER 10 HB1 SER 10 36.374 -2.008 2.558 107 HG SER 10 HG SER 10 35.890 -0.604 0.576 108 H HIS 11 HN HIS 11 38.007 0.319 5.191 109 HA HIS 11 HA HIS 11 38.975 -1.107 7.116 110 HB2 HIS 11 HB2 HIS 11 36.140 -0.107 7.008 111 HB3 HIS 11 HB1 HIS 11 36.821 -0.812 8.474 112 HD2 HIS 11 HD2 HIS 11 36.304 2.616 7.490 113 HE1 HIS 11 HE1 HIS 11 40.297 2.726 8.861 114 HE2 HIS 11 HE2 HIS 11 38.275 4.143 8.268 115 H LYS 12 HN LYS 12 39.392 -3.258 6.765 116 HA LYS 12 HA LYS 12 38.281 -5.395 5.848 117 HB2 LYS 12 HB2 LYS 12 38.744 -6.611 8.117 118 HB3 LYS 12 HB1 LYS 12 40.077 -5.881 7.223 119 HG2 LYS 12 HG2 LYS 12 40.263 -4.085 8.694 120 HG3 LYS 12 HG1 LYS 12 38.589 -4.221 9.231 121 HD2 LYS 12 HD2 LYS 12 40.481 -6.481 9.788 122 HD3 LYS 12 HD1 LYS 12 40.547 -5.039 10.801 123 HE2 LYS 12 HE2 LYS 12 38.458 -5.403 11.701 124 HE3 LYS 12 HE1 LYS 12 37.856 -6.203 10.248 125 HZ1 LYS 12 HZ1 LYS 12 38.327 -8.149 11.151 126 HZ2 LYS 12 HZ2 LYS 12 38.873 -7.381 12.565 127 HZ3 LYS 12 HZ3 LYS 12 39.961 -7.722 11.305 128 H GLY 13 HN GLY 13 36.084 -5.401 5.452 129 HA2 GLY 13 HA2 GLY 13 34.017 -4.845 7.206 130 HA3 GLY 13 HA1 GLY 13 33.889 -5.950 5.842 131 HA PRO 14 HA PRO 14 31.914 -7.014 6.263 132 HB2 PRO 14 HB2 PRO 14 29.917 -7.282 8.161 133 HB3 PRO 14 HB1 PRO 14 30.545 -8.602 7.159 134 HG2 PRO 14 HG2 PRO 14 31.168 -7.904 9.976 135 HG3 PRO 14 HG1 PRO 14 31.013 -9.493 9.210 136 HD2 PRO 14 HD2 PRO 14 33.431 -8.399 9.795 137 HD3 PRO 14 HD1 PRO 14 33.186 -9.468 8.397 138 H MET 15 HN MET 15 32.140 -5.822 9.603 139 HA MET 15 HA MET 15 30.912 -3.289 8.766 140 HB2 MET 15 HB2 MET 15 31.029 -4.765 11.310 141 HB3 MET 15 HB1 MET 15 31.230 -3.017 11.449 142 HG2 MET 15 HG2 MET 15 29.167 -2.651 10.188 143 HG3 MET 15 HG1 MET 15 28.976 -4.389 9.960 144 HE1 MET 15 HE1 MET 15 28.265 -1.363 12.001 145 HE2 MET 15 HE2 MET 15 26.973 -2.055 12.977 146 HE3 MET 15 HE3 MET 15 26.931 -2.225 11.223 147 HA PRO 16 HA PRO 16 33.222 -5.345 10.858 148 HB2 PRO 16 HB2 PRO 16 35.397 -5.380 12.417 149 HB3 PRO 16 HB1 PRO 16 35.517 -5.587 10.658 150 HG2 PRO 16 HG2 PRO 16 36.174 -3.239 12.334 151 HG3 PRO 16 HG1 PRO 16 36.907 -3.793 10.821 152 HD2 PRO 16 HD2 PRO 16 34.972 -1.734 11.103 153 HD3 PRO 16 HD1 PRO 16 35.536 -2.458 9.584 154 H PHE 17 HN PHE 17 34.037 -2.395 12.646 155 HA PHE 17 HA PHE 17 32.574 -3.413 14.997 156 HB2 PHE 17 HB2 PHE 17 34.012 -2.249 16.299 157 HB3 PHE 17 HB1 PHE 17 35.029 -2.196 14.858 158 HD1 PHE 17 HD2 PHE 17 34.747 -0.237 13.240 159 HD2 PHE 17 HD1 PHE 17 33.087 -0.266 17.203 160 HE1 PHE 17 HE2 PHE 17 34.513 2.231 13.161 161 HE2 PHE 17 HE1 PHE 17 32.853 2.202 17.122 162 HZ PHE 17 HZ PHE 17 33.567 3.450 15.102 Start of MODEL 29 1 H1 LYS 1 HT1 LYS 1 14.703 -12.826 -20.369 2 H2 LYS 1 HT2 LYS 1 13.979 -12.313 -21.818 3 H3 LYS 1 HT3 LYS 1 13.136 -12.179 -20.350 4 HA LYS 1 HA LYS 1 14.766 -10.279 -21.560 5 HB2 LYS 1 HB2 LYS 1 12.757 -9.766 -20.293 6 HB3 LYS 1 HB1 LYS 1 13.455 -10.460 -18.831 7 HG2 LYS 1 HG2 LYS 1 14.659 -8.593 -18.383 8 HG3 LYS 1 HG1 LYS 1 15.150 -8.404 -20.066 9 HD2 LYS 1 HD2 LYS 1 13.041 -7.363 -20.633 10 HD3 LYS 1 HD1 LYS 1 12.389 -7.711 -19.032 11 HE2 LYS 1 HE2 LYS 1 13.110 -5.373 -19.139 12 HE3 LYS 1 HE1 LYS 1 14.145 -6.268 -18.026 13 HZ1 LYS 1 HZ1 LYS 1 15.392 -6.600 -20.395 14 HZ2 LYS 1 HZ2 LYS 1 15.804 -5.429 -19.234 15 HZ3 LYS 1 HZ3 LYS 1 14.795 -5.019 -20.538 16 H PHE 2 HN PHE 2 15.078 -10.816 -18.127 17 HA PHE 2 HA PHE 2 16.965 -11.714 -16.942 18 HB2 PHE 2 HB2 PHE 2 18.156 -12.233 -19.132 19 HB3 PHE 2 HB1 PHE 2 18.764 -10.572 -19.078 20 HD1 PHE 2 HD1 PHE 2 18.782 -13.869 -17.420 21 HD2 PHE 2 HD2 PHE 2 20.394 -9.888 -17.407 22 HE1 PHE 2 HE1 PHE 2 20.538 -14.585 -15.823 23 HE2 PHE 2 HE2 PHE 2 22.150 -10.604 -15.810 24 HZ PHE 2 HZ PHE 2 22.223 -12.954 -15.018 25 H ARG 3 HN ARG 3 18.767 -10.477 -15.842 26 HA ARG 3 HA ARG 3 19.580 -7.991 -15.785 27 HB2 ARG 3 HB2 ARG 3 17.550 -6.862 -16.228 28 HB3 ARG 3 HB1 ARG 3 16.635 -7.875 -15.113 29 HG2 ARG 3 HG2 ARG 3 18.852 -6.315 -13.893 30 HG3 ARG 3 HG1 ARG 3 17.525 -5.363 -14.541 31 HD2 ARG 3 HD2 ARG 3 15.909 -6.545 -13.201 32 HD3 ARG 3 HD1 ARG 3 17.118 -7.704 -12.665 33 HE ARG 3 HE ARG 3 17.702 -4.929 -12.016 34 HH11 ARG 3 HH21 ARG 3 16.265 -7.935 -11.079 35 HH12 ARG 3 HH22 ARG 3 16.310 -7.585 -9.382 36 HH21 ARG 3 HH11 ARG 3 17.762 -4.463 -9.795 37 HH22 ARG 3 HH12 ARG 3 17.157 -5.619 -8.656 38 H ARG 4 HN ARG 4 20.762 -7.725 -14.024 39 HA ARG 4 HA ARG 4 21.468 -9.423 -12.172 40 HB2 ARG 4 HB2 ARG 4 21.581 -6.636 -12.335 41 HB3 ARG 4 HB1 ARG 4 20.965 -6.975 -10.717 42 HG2 ARG 4 HG2 ARG 4 23.455 -8.199 -11.946 43 HG3 ARG 4 HG1 ARG 4 23.433 -6.925 -10.726 44 HD2 ARG 4 HD2 ARG 4 23.477 -8.585 -9.196 45 HD3 ARG 4 HD1 ARG 4 21.796 -8.877 -9.629 46 HE ARG 4 HE ARG 4 23.515 -10.237 -11.438 47 HH11 ARG 4 HH21 ARG 4 22.358 -10.266 -8.177 48 HH12 ARG 4 HH22 ARG 4 22.526 -11.979 -7.986 49 HH21 ARG 4 HH11 ARG 4 23.736 -12.485 -11.196 50 HH22 ARG 4 HH12 ARG 4 23.305 -13.236 -9.695 51 H GLN 5 HN GLN 5 20.525 -10.761 -10.787 52 HA GLN 5 HA GLN 5 17.871 -10.080 -9.705 53 HB2 GLN 5 HB2 GLN 5 17.771 -12.502 -9.113 54 HB3 GLN 5 HB1 GLN 5 17.978 -12.226 -10.843 55 HG2 GLN 5 HG2 GLN 5 19.829 -13.499 -10.783 56 HG3 GLN 5 HG1 GLN 5 20.581 -12.298 -9.736 57 HE21 GLN 5 HE21 GLN 5 21.122 -13.012 -7.666 58 HE22 GLN 5 HE22 GLN 5 20.492 -14.405 -6.930 59 H ARG 6 HN ARG 6 17.782 -11.615 -7.479 60 HA ARG 6 HA ARG 6 18.327 -10.359 -5.297 61 HB2 ARG 6 HB2 ARG 6 19.005 -13.219 -5.870 62 HB3 ARG 6 HB1 ARG 6 19.322 -12.539 -4.273 63 HG2 ARG 6 HG2 ARG 6 16.981 -11.859 -4.062 64 HG3 ARG 6 HG1 ARG 6 16.643 -12.446 -5.690 65 HD2 ARG 6 HD2 ARG 6 16.488 -14.592 -4.996 66 HD3 ARG 6 HD1 ARG 6 17.939 -14.460 -4.007 67 HE ARG 6 HE ARG 6 16.551 -14.163 -2.185 68 HH11 ARG 6 HH21 ARG 6 14.921 -13.264 -5.102 69 HH12 ARG 6 HH22 ARG 6 13.414 -12.924 -4.319 70 HH21 ARG 6 HH11 ARG 6 14.578 -13.717 -1.150 71 HH22 ARG 6 HH12 ARG 6 13.220 -13.181 -2.081 72 HA PRO 7 HA PRO 7 22.798 -9.512 -5.977 73 HB2 PRO 7 HB2 PRO 7 22.745 -6.853 -5.443 74 HB3 PRO 7 HB1 PRO 7 22.309 -7.519 -7.028 75 HG2 PRO 7 HG2 PRO 7 20.576 -6.449 -4.888 76 HG3 PRO 7 HG1 PRO 7 20.343 -6.451 -6.642 77 HD2 PRO 7 HD2 PRO 7 19.147 -8.228 -4.798 78 HD3 PRO 7 HD1 PRO 7 19.162 -8.401 -6.565 79 H ARG 8 HN ARG 8 22.881 -10.858 -3.982 80 HA ARG 8 HA ARG 8 22.518 -10.554 -1.429 81 HB2 ARG 8 HB2 ARG 8 24.901 -11.237 -0.951 82 HB3 ARG 8 HB1 ARG 8 24.056 -12.229 -2.140 83 HG2 ARG 8 HG2 ARG 8 25.324 -9.980 -3.443 84 HG3 ARG 8 HG1 ARG 8 26.507 -10.880 -2.493 85 HD2 ARG 8 HD2 ARG 8 24.592 -12.111 -4.494 86 HD3 ARG 8 HD1 ARG 8 26.292 -11.771 -4.803 87 HE ARG 8 HE ARG 8 26.117 -13.353 -2.481 88 HH11 ARG 8 HH21 ARG 8 25.515 -13.498 -5.885 89 HH12 ARG 8 HH22 ARG 8 25.824 -15.197 -6.007 90 HH21 ARG 8 HH11 ARG 8 26.525 -15.583 -2.633 91 HH22 ARG 8 HH12 ARG 8 26.396 -16.378 -4.166 92 H LEU 9 HN LEU 9 21.991 -8.370 -0.955 93 HA LEU 9 HA LEU 9 23.018 -6.005 -1.072 94 HB2 LEU 9 HB2 LEU 9 22.139 -7.483 1.355 95 HB3 LEU 9 HB1 LEU 9 22.888 -5.904 1.588 96 HG LEU 9 HG LEU 9 21.279 -4.894 0.022 97 HD11 LEU 9 HD11 LEU 9 20.816 -6.680 -1.496 98 HD12 LEU 9 HD12 LEU 9 19.301 -6.378 -0.644 99 HD13 LEU 9 HD13 LEU 9 20.310 -7.752 -0.190 100 HD21 LEU 9 HD21 LEU 9 20.078 -4.589 1.905 101 HD22 LEU 9 HD22 LEU 9 20.633 -6.132 2.557 102 HD23 LEU 9 HD23 LEU 9 19.202 -6.073 1.527 103 H SER 10 HN SER 10 25.166 -5.987 -1.768 104 HA SER 10 HA SER 10 27.495 -6.866 -1.140 105 HB2 SER 10 HB2 SER 10 27.080 -4.705 -2.348 106 HB3 SER 10 HB1 SER 10 27.069 -3.900 -0.782 107 HG SER 10 HG SER 10 29.168 -4.232 -0.585 108 H HIS 11 HN HIS 11 27.480 -7.994 0.833 109 HA HIS 11 HA HIS 11 27.027 -7.615 3.349 110 HB2 HIS 11 HB2 HIS 11 29.560 -8.488 2.064 111 HB3 HIS 11 HB1 HIS 11 29.578 -8.231 3.808 112 HD2 HIS 11 HD2 HIS 11 29.698 -11.152 4.021 113 HE1 HIS 11 HE1 HIS 11 25.647 -11.676 2.953 114 HE2 HIS 11 HE2 HIS 11 27.693 -12.822 3.927 115 H LYS 12 HN LYS 12 26.651 -5.546 4.056 116 HA LYS 12 HA LYS 12 27.658 -3.176 3.967 117 HB2 LYS 12 HB2 LYS 12 26.353 -4.486 5.967 118 HB3 LYS 12 HB1 LYS 12 27.853 -4.027 6.774 119 HG2 LYS 12 HG2 LYS 12 27.518 -1.686 5.936 120 HG3 LYS 12 HG1 LYS 12 25.944 -2.181 5.312 121 HD2 LYS 12 HD2 LYS 12 25.098 -1.707 7.347 122 HD3 LYS 12 HD1 LYS 12 25.978 -3.111 7.953 123 HE2 LYS 12 HE2 LYS 12 27.963 -1.669 8.346 124 HE3 LYS 12 HE1 LYS 12 27.032 -0.271 7.807 125 HZ1 LYS 12 HZ1 LYS 12 27.003 -1.599 10.331 126 HZ2 LYS 12 HZ2 LYS 12 25.442 -1.483 9.669 127 HZ3 LYS 12 HZ3 LYS 12 26.375 -0.082 9.904 128 H GLY 13 HN GLY 13 29.450 -5.681 5.760 129 HA2 GLY 13 HA2 GLY 13 31.967 -4.382 5.066 130 HA3 GLY 13 HA1 GLY 13 31.590 -4.454 6.784 131 HA PRO 14 HA PRO 14 29.922 -6.039 7.636 132 HB2 PRO 14 HB2 PRO 14 30.111 -7.736 9.738 133 HB3 PRO 14 HB1 PRO 14 29.323 -8.193 8.216 134 HG2 PRO 14 HG2 PRO 14 32.009 -8.917 9.249 135 HG3 PRO 14 HG1 PRO 14 30.869 -9.874 8.291 136 HD2 PRO 14 HD2 PRO 14 33.105 -8.552 7.264 137 HD3 PRO 14 HD1 PRO 14 31.713 -9.101 6.307 138 H MET 15 HN MET 15 33.198 -5.904 7.936 139 HA MET 15 HA MET 15 33.180 -4.682 10.611 140 HB2 MET 15 HB2 MET 15 35.221 -6.010 8.919 141 HB3 MET 15 HB1 MET 15 35.789 -4.657 9.895 142 HG2 MET 15 HG2 MET 15 35.130 -5.694 11.921 143 HG3 MET 15 HG1 MET 15 34.087 -6.846 11.088 144 HE1 MET 15 HE1 MET 15 37.168 -8.681 12.858 145 HE2 MET 15 HE2 MET 15 35.544 -8.043 13.104 146 HE3 MET 15 HE3 MET 15 36.932 -6.964 13.215 147 HA PRO 16 HA PRO 16 34.855 -3.393 11.607 148 HB2 PRO 16 HB2 PRO 16 34.780 -0.968 12.803 149 HB3 PRO 16 HB1 PRO 16 36.122 -1.462 11.752 150 HG2 PRO 16 HG2 PRO 16 33.834 0.342 11.179 151 HG3 PRO 16 HG1 PRO 16 35.518 0.444 10.642 152 HD2 PRO 16 HD2 PRO 16 33.415 -0.527 9.093 153 HD3 PRO 16 HD1 PRO 16 35.135 -0.869 8.803 154 H PHE 17 HN PHE 17 33.702 -3.814 13.469 155 HA PHE 17 HA PHE 17 31.713 -2.789 14.825 156 HB2 PHE 17 HB2 PHE 17 30.189 -2.211 13.148 157 HB3 PHE 17 HB1 PHE 17 30.538 -3.658 12.197 158 HD1 PHE 17 HD2 PHE 17 29.611 -5.846 12.840 159 HD2 PHE 17 HD1 PHE 17 28.637 -2.270 15.011 160 HE1 PHE 17 HE2 PHE 17 27.713 -7.019 13.921 161 HE2 PHE 17 HE1 PHE 17 26.739 -3.443 16.091 162 HZ PHE 17 HZ PHE 17 26.276 -5.818 15.547 Start of MODEL 30 1 H1 LYS 1 HT1 LYS 1 41.383 -12.622 -22.043 2 H2 LYS 1 HT2 LYS 1 40.231 -13.547 -21.206 3 H3 LYS 1 HT3 LYS 1 41.647 -14.279 -21.793 4 HA LYS 1 HA LYS 1 42.769 -13.785 -19.967 5 HB2 LYS 1 HB2 LYS 1 42.451 -11.306 -21.143 6 HB3 LYS 1 HB1 LYS 1 41.813 -11.044 -19.518 7 HG2 LYS 1 HG2 LYS 1 43.913 -12.151 -18.627 8 HG3 LYS 1 HG1 LYS 1 44.553 -12.093 -20.271 9 HD2 LYS 1 HD2 LYS 1 44.190 -9.624 -20.284 10 HD3 LYS 1 HD1 LYS 1 43.673 -9.719 -18.601 11 HE2 LYS 1 HE2 LYS 1 45.991 -11.011 -18.342 12 HE3 LYS 1 HE1 LYS 1 46.403 -10.060 -19.768 13 HZ1 LYS 1 HZ1 LYS 1 45.057 -8.598 -17.666 14 HZ2 LYS 1 HZ2 LYS 1 46.403 -8.161 -18.608 15 HZ3 LYS 1 HZ3 LYS 1 46.601 -9.168 -17.253 16 H PHE 2 HN PHE 2 42.107 -12.140 -17.770 17 HA PHE 2 HA PHE 2 40.822 -13.529 -15.966 18 HB2 PHE 2 HB2 PHE 2 41.394 -10.867 -16.163 19 HB3 PHE 2 HB1 PHE 2 39.637 -10.841 -16.015 20 HD1 PHE 2 HD2 PHE 2 38.564 -12.200 -14.117 21 HD2 PHE 2 HD1 PHE 2 42.755 -11.269 -14.276 22 HE1 PHE 2 HE2 PHE 2 38.759 -12.663 -11.689 23 HE2 PHE 2 HE1 PHE 2 42.949 -11.732 -11.847 24 HZ PHE 2 HZ PHE 2 40.951 -12.429 -10.553 25 H ARG 3 HN ARG 3 38.920 -11.394 -18.090 26 HA ARG 3 HA ARG 3 36.904 -11.879 -19.182 27 HB2 ARG 3 HB2 ARG 3 37.381 -14.369 -18.503 28 HB3 ARG 3 HB1 ARG 3 36.212 -14.043 -17.225 29 HG2 ARG 3 HG2 ARG 3 35.727 -13.612 -20.189 30 HG3 ARG 3 HG1 ARG 3 35.129 -14.975 -19.249 31 HD2 ARG 3 HD2 ARG 3 33.296 -13.546 -19.189 32 HD3 ARG 3 HD1 ARG 3 34.122 -13.106 -17.699 33 HE ARG 3 HE ARG 3 35.171 -11.427 -19.621 34 HH11 ARG 3 HH21 ARG 3 32.044 -12.227 -18.375 35 HH12 ARG 3 HH22 ARG 3 31.363 -10.667 -18.698 36 HH21 ARG 3 HH11 ARG 3 34.281 -9.382 -20.059 37 HH22 ARG 3 HH12 ARG 3 32.630 -9.057 -19.652 38 H ARG 4 HN ARG 4 36.351 -12.833 -15.802 39 HA ARG 4 HA ARG 4 34.080 -11.777 -15.060 40 HB2 ARG 4 HB2 ARG 4 35.908 -12.643 -13.534 41 HB3 ARG 4 HB1 ARG 4 36.526 -10.992 -13.484 42 HG2 ARG 4 HG2 ARG 4 35.093 -10.754 -11.730 43 HG3 ARG 4 HG1 ARG 4 33.870 -10.572 -12.987 44 HD2 ARG 4 HD2 ARG 4 33.593 -13.095 -12.926 45 HD3 ARG 4 HD1 ARG 4 34.602 -13.092 -11.483 46 HE ARG 4 HE ARG 4 32.765 -12.336 -10.299 47 HH11 ARG 4 HH21 ARG 4 32.402 -11.654 -13.672 48 HH12 ARG 4 HH22 ARG 4 30.799 -11.018 -13.512 49 HH21 ARG 4 HH11 ARG 4 30.666 -11.499 -10.081 50 HH22 ARG 4 HH12 ARG 4 29.816 -10.929 -11.479 51 H GLN 5 HN GLN 5 33.003 -9.876 -14.823 52 HA GLN 5 HA GLN 5 34.348 -7.455 -15.824 53 HB2 GLN 5 HB2 GLN 5 31.390 -7.737 -15.343 54 HB3 GLN 5 HB1 GLN 5 32.229 -6.641 -16.441 55 HG2 GLN 5 HG2 GLN 5 31.695 -8.183 -18.024 56 HG3 GLN 5 HG1 GLN 5 33.076 -9.065 -17.373 57 HE21 GLN 5 HE21 GLN 5 29.519 -8.849 -17.265 58 HE22 GLN 5 HE22 GLN 5 29.285 -10.392 -16.601 59 H ARG 6 HN ARG 6 31.778 -8.155 -13.452 60 HA ARG 6 HA ARG 6 32.862 -6.019 -11.742 61 HB2 ARG 6 HB2 ARG 6 30.664 -6.064 -10.638 62 HB3 ARG 6 HB1 ARG 6 30.519 -5.774 -12.372 63 HG2 ARG 6 HG2 ARG 6 30.426 -8.511 -12.275 64 HG3 ARG 6 HG1 ARG 6 29.612 -8.078 -10.770 65 HD2 ARG 6 HD2 ARG 6 28.910 -7.132 -13.556 66 HD3 ARG 6 HD1 ARG 6 27.944 -8.176 -12.517 67 HE ARG 6 HE ARG 6 28.438 -5.747 -11.166 68 HH11 ARG 6 HH21 ARG 6 26.719 -7.038 -13.878 69 HH12 ARG 6 HH22 ARG 6 25.462 -5.847 -13.822 70 HH21 ARG 6 HH11 ARG 6 26.796 -4.183 -11.087 71 HH22 ARG 6 HH12 ARG 6 25.506 -4.231 -12.242 72 HA PRO 7 HA PRO 7 34.575 -9.631 -9.464 73 HB2 PRO 7 HB2 PRO 7 35.103 -7.401 -7.541 74 HB3 PRO 7 HB1 PRO 7 36.179 -8.707 -8.077 75 HG2 PRO 7 HG2 PRO 7 36.434 -6.232 -9.014 76 HG3 PRO 7 HG1 PRO 7 36.705 -7.648 -10.045 77 HD2 PRO 7 HD2 PRO 7 34.412 -5.745 -10.031 78 HD3 PRO 7 HD1 PRO 7 35.082 -6.697 -11.374 79 H ARG 8 HN ARG 8 32.820 -7.013 -7.830 80 HA ARG 8 HA ARG 8 30.508 -7.782 -7.031 81 HB2 ARG 8 HB2 ARG 8 30.563 -9.195 -5.006 82 HB3 ARG 8 HB1 ARG 8 31.148 -10.081 -6.399 83 HG2 ARG 8 HG2 ARG 8 33.487 -8.995 -5.461 84 HG3 ARG 8 HG1 ARG 8 32.586 -9.177 -3.962 85 HD2 ARG 8 HD2 ARG 8 32.085 -11.595 -4.939 86 HD3 ARG 8 HD1 ARG 8 33.565 -11.290 -5.842 87 HE ARG 8 HE ARG 8 33.390 -11.908 -3.067 88 HH11 ARG 8 HH21 ARG 8 35.058 -9.953 -5.385 89 HH12 ARG 8 HH22 ARG 8 36.527 -9.880 -4.473 90 HH21 ARG 8 HH11 ARG 8 35.318 -11.825 -1.869 91 HH22 ARG 8 HH12 ARG 8 36.675 -10.942 -2.483 92 H LEU 9 HN LEU 9 31.632 -5.475 -7.004 93 HA LEU 9 HA LEU 9 32.887 -4.073 -5.236 94 HB2 LEU 9 HB2 LEU 9 29.971 -3.382 -5.541 95 HB3 LEU 9 HB1 LEU 9 31.345 -2.289 -5.382 96 HG LEU 9 HG LEU 9 30.722 -4.092 -7.737 97 HD11 LEU 9 HD11 LEU 9 29.961 -1.444 -7.083 98 HD12 LEU 9 HD12 LEU 9 29.757 -2.265 -8.630 99 HD13 LEU 9 HD13 LEU 9 31.207 -1.310 -8.323 100 HD21 LEU 9 HD21 LEU 9 33.171 -2.500 -6.988 101 HD22 LEU 9 HD22 LEU 9 32.773 -2.794 -8.681 102 HD23 LEU 9 HD23 LEU 9 33.075 -4.152 -7.597 103 H SER 10 HN SER 10 29.511 -4.624 -4.299 104 HA SER 10 HA SER 10 29.161 -3.984 -1.834 105 HB2 SER 10 HB2 SER 10 28.428 -6.422 -3.245 106 HB3 SER 10 HB1 SER 10 28.478 -6.642 -1.497 107 HG SER 10 HG SER 10 26.861 -5.282 -1.276 108 H HIS 11 HN HIS 11 30.146 -3.994 0.087 109 HA HIS 11 HA HIS 11 32.394 -5.849 0.499 110 HB2 HIS 11 HB2 HIS 11 31.834 -3.081 1.253 111 HB3 HIS 11 HB1 HIS 11 32.413 -4.056 2.605 112 HD2 HIS 11 HD2 HIS 11 35.074 -3.120 2.545 113 HE1 HIS 11 HE1 HIS 11 35.927 -4.343 -1.405 114 HE2 HIS 11 HE2 HIS 11 36.932 -3.411 0.734 115 H LYS 12 HN LYS 12 31.933 -7.635 1.601 116 HA LYS 12 HA LYS 12 29.770 -7.575 3.600 117 HB2 LYS 12 HB2 LYS 12 31.123 -9.833 2.119 118 HB3 LYS 12 HB1 LYS 12 30.025 -10.099 3.473 119 HG2 LYS 12 HG2 LYS 12 28.196 -9.641 2.220 120 HG3 LYS 12 HG1 LYS 12 28.954 -8.229 1.484 121 HD2 LYS 12 HD2 LYS 12 29.718 -11.047 0.696 122 HD3 LYS 12 HD1 LYS 12 28.395 -10.182 -0.088 123 HE2 LYS 12 HE2 LYS 12 29.807 -8.840 -1.247 124 HE3 LYS 12 HE1 LYS 12 30.852 -8.587 0.151 125 HZ1 LYS 12 HZ1 LYS 12 31.401 -10.151 -2.023 126 HZ2 LYS 12 HZ2 LYS 12 30.985 -11.268 -0.812 127 HZ3 LYS 12 HZ3 LYS 12 32.240 -10.153 -0.549 128 H GLY 13 HN GLY 13 31.995 -6.285 4.468 129 HA2 GLY 13 HA2 GLY 13 34.107 -7.520 5.630 130 HA3 GLY 13 HA1 GLY 13 33.233 -6.222 6.432 131 HA PRO 14 HA PRO 14 30.790 -6.285 6.626 132 HB2 PRO 14 HB2 PRO 14 29.246 -5.855 8.807 133 HB3 PRO 14 HB1 PRO 14 28.885 -7.128 7.626 134 HG2 PRO 14 HG2 PRO 14 30.108 -7.340 10.321 135 HG3 PRO 14 HG1 PRO 14 29.005 -8.447 9.487 136 HD2 PRO 14 HD2 PRO 14 31.769 -8.793 9.681 137 HD3 PRO 14 HD1 PRO 14 30.722 -9.585 8.485 138 H MET 15 HN MET 15 33.228 -6.611 8.737 139 HA MET 15 HA MET 15 33.616 -4.881 10.605 140 HB2 MET 15 HB2 MET 15 35.290 -5.501 8.263 141 HB3 MET 15 HB1 MET 15 35.773 -4.081 9.192 142 HG2 MET 15 HG2 MET 15 36.041 -5.329 11.183 143 HG3 MET 15 HG1 MET 15 35.113 -6.691 10.555 144 HE1 MET 15 HE1 MET 15 37.891 -8.969 10.071 145 HE2 MET 15 HE2 MET 15 36.151 -8.732 9.925 146 HE3 MET 15 HE3 MET 15 36.973 -8.279 11.417 147 HA PRO 16 HA PRO 16 34.997 -3.222 11.425 148 HB2 PRO 16 HB2 PRO 16 34.474 -1.042 12.947 149 HB3 PRO 16 HB1 PRO 16 35.660 -1.018 11.627 150 HG2 PRO 16 HG2 PRO 16 32.878 0.025 11.693 151 HG3 PRO 16 HG1 PRO 16 34.321 0.700 10.920 152 HD2 PRO 16 HD2 PRO 16 32.355 -0.715 9.575 153 HD3 PRO 16 HD1 PRO 16 34.028 -0.533 9.005 154 H PHE 17 HN PHE 17 34.331 -2.944 13.923 155 HA PHE 17 HA PHE 17 32.772 -4.708 14.938 156 HB2 PHE 17 HB2 PHE 17 32.764 -1.806 15.691 157 HB3 PHE 17 HB1 PHE 17 31.785 -2.967 16.587 158 HD1 PHE 17 HD2 PHE 17 32.911 -5.006 17.597 159 HD2 PHE 17 HD1 PHE 17 35.114 -1.678 16.012 160 HE1 PHE 17 HE2 PHE 17 34.923 -5.744 18.845 161 HE2 PHE 17 HE1 PHE 17 37.127 -2.414 17.261 162 HZ PHE 17 HZ PHE 17 37.031 -4.448 18.678 Start of MODEL 31 1 H1 LYS 1 HT1 LYS 1 11.155 -12.142 -6.797 2 H2 LYS 1 HT2 LYS 1 9.890 -11.126 -6.295 3 H3 LYS 1 HT3 LYS 1 10.746 -12.049 -5.154 4 HA LYS 1 HA LYS 1 11.695 -9.702 -6.687 5 HB2 LYS 1 HB2 LYS 1 10.423 -9.649 -4.384 6 HB3 LYS 1 HB1 LYS 1 11.975 -10.180 -3.735 7 HG2 LYS 1 HG2 LYS 1 13.010 -8.233 -5.052 8 HG3 LYS 1 HG1 LYS 1 11.361 -7.639 -5.251 9 HD2 LYS 1 HD2 LYS 1 11.424 -8.198 -2.565 10 HD3 LYS 1 HD1 LYS 1 13.075 -7.649 -2.853 11 HE2 LYS 1 HE2 LYS 1 10.542 -6.156 -3.593 12 HE3 LYS 1 HE1 LYS 1 11.658 -5.734 -2.294 13 HZ1 LYS 1 HZ1 LYS 1 13.132 -4.872 -3.725 14 HZ2 LYS 1 HZ2 LYS 1 11.801 -4.750 -4.774 15 HZ3 LYS 1 HZ3 LYS 1 12.869 -6.064 -4.902 16 H PHE 2 HN PHE 2 12.513 -12.775 -6.283 17 HA PHE 2 HA PHE 2 14.773 -13.399 -5.131 18 HB2 PHE 2 HB2 PHE 2 13.950 -14.859 -6.817 19 HB3 PHE 2 HB1 PHE 2 14.240 -13.668 -8.086 20 HD1 PHE 2 HD1 PHE 2 16.086 -15.492 -5.375 21 HD2 PHE 2 HD2 PHE 2 16.214 -13.818 -9.329 22 HE1 PHE 2 HE1 PHE 2 18.386 -16.372 -5.673 23 HE2 PHE 2 HE2 PHE 2 18.513 -14.695 -9.626 24 HZ PHE 2 HZ PHE 2 19.599 -15.973 -7.799 25 H ARG 3 HN ARG 3 15.010 -11.640 -8.216 26 HA ARG 3 HA ARG 3 16.310 -9.747 -8.702 27 HB2 ARG 3 HB2 ARG 3 16.712 -9.531 -6.136 28 HB3 ARG 3 HB1 ARG 3 18.214 -10.390 -6.470 29 HG2 ARG 3 HG2 ARG 3 18.707 -8.041 -6.598 30 HG3 ARG 3 HG1 ARG 3 18.730 -8.682 -8.236 31 HD2 ARG 3 HD2 ARG 3 16.094 -7.676 -7.333 32 HD3 ARG 3 HD1 ARG 3 17.345 -6.449 -7.482 33 HE ARG 3 HE ARG 3 15.989 -7.696 -9.629 34 HH11 ARG 3 HH21 ARG 3 19.150 -6.737 -8.597 35 HH12 ARG 3 HH22 ARG 3 19.737 -6.455 -10.201 36 HH21 ARG 3 HH11 ARG 3 16.749 -7.320 -11.734 37 HH22 ARG 3 HH12 ARG 3 18.379 -6.784 -11.977 38 H ARG 4 HN ARG 4 16.786 -10.928 -10.555 39 HA ARG 4 HA ARG 4 18.217 -12.995 -11.253 40 HB2 ARG 4 HB2 ARG 4 17.501 -11.347 -12.886 41 HB3 ARG 4 HB1 ARG 4 18.759 -10.236 -12.343 42 HG2 ARG 4 HG2 ARG 4 20.371 -11.312 -13.516 43 HG3 ARG 4 HG1 ARG 4 19.785 -12.901 -13.022 44 HD2 ARG 4 HD2 ARG 4 18.421 -11.196 -15.118 45 HD3 ARG 4 HD1 ARG 4 19.599 -12.448 -15.499 46 HE ARG 4 HE ARG 4 17.550 -13.514 -13.842 47 HH11 ARG 4 HH21 ARG 4 18.197 -12.372 -17.044 48 HH12 ARG 4 HH22 ARG 4 17.005 -13.379 -17.793 49 HH21 ARG 4 HH11 ARG 4 15.984 -14.838 -14.818 50 HH22 ARG 4 HH12 ARG 4 15.751 -14.775 -16.534 51 H GLN 5 HN GLN 5 20.084 -10.024 -11.009 52 HA GLN 5 HA GLN 5 22.396 -11.601 -10.113 53 HB2 GLN 5 HB2 GLN 5 21.959 -9.248 -11.803 54 HB3 GLN 5 HB1 GLN 5 23.334 -9.105 -10.704 55 HG2 GLN 5 HG2 GLN 5 24.218 -11.252 -11.531 56 HG3 GLN 5 HG1 GLN 5 22.831 -11.409 -12.609 57 HE21 GLN 5 HE21 GLN 5 22.726 -8.590 -13.395 58 HE22 GLN 5 HE22 GLN 5 24.088 -8.296 -14.365 59 H ARG 6 HN ARG 6 23.947 -10.088 -8.808 60 HA ARG 6 HA ARG 6 24.339 -8.562 -7.060 61 HB2 ARG 6 HB2 ARG 6 21.387 -8.713 -6.394 62 HB3 ARG 6 HB1 ARG 6 22.590 -7.739 -5.588 63 HG2 ARG 6 HG2 ARG 6 21.871 -7.451 -8.524 64 HG3 ARG 6 HG1 ARG 6 21.296 -6.409 -7.234 65 HD2 ARG 6 HD2 ARG 6 23.870 -6.154 -6.701 66 HD3 ARG 6 HD1 ARG 6 24.055 -6.662 -8.377 67 HE ARG 6 HE ARG 6 23.365 -4.552 -8.995 68 HH11 ARG 6 HH21 ARG 6 22.196 -5.308 -5.827 69 HH12 ARG 6 HH22 ARG 6 21.465 -3.758 -5.578 70 HH21 ARG 6 HH11 ARG 6 22.406 -2.520 -8.677 71 HH22 ARG 6 HH12 ARG 6 21.584 -2.179 -7.191 72 HA PRO 7 HA PRO 7 23.948 -12.698 -4.872 73 HB2 PRO 7 HB2 PRO 7 26.548 -13.493 -5.126 74 HB3 PRO 7 HB1 PRO 7 25.305 -13.852 -6.338 75 HG2 PRO 7 HG2 PRO 7 27.406 -11.744 -6.353 76 HG3 PRO 7 HG1 PRO 7 26.810 -12.757 -7.679 77 HD2 PRO 7 HD2 PRO 7 26.028 -10.152 -7.313 78 HD3 PRO 7 HD1 PRO 7 25.014 -11.376 -8.107 79 H ARG 8 HN ARG 8 27.311 -11.855 -4.517 80 HA ARG 8 HA ARG 8 26.807 -11.105 -1.718 81 HB2 ARG 8 HB2 ARG 8 29.408 -11.829 -3.087 82 HB3 ARG 8 HB1 ARG 8 29.170 -11.582 -1.356 83 HG2 ARG 8 HG2 ARG 8 27.619 -13.471 -1.265 84 HG3 ARG 8 HG1 ARG 8 27.758 -13.695 -3.009 85 HD2 ARG 8 HD2 ARG 8 29.566 -14.989 -2.694 86 HD3 ARG 8 HD1 ARG 8 30.398 -13.630 -1.942 87 HE ARG 8 HE ARG 8 29.994 -14.604 0.125 88 HH11 ARG 8 HH21 ARG 8 27.933 -15.954 -2.304 89 HH12 ARG 8 HH22 ARG 8 27.309 -17.202 -1.279 90 HH21 ARG 8 HH11 ARG 8 29.185 -16.242 1.476 91 HH22 ARG 8 HH12 ARG 8 28.018 -17.366 0.861 92 H LEU 9 HN LEU 9 27.608 -9.784 -4.739 93 HA LEU 9 HA LEU 9 29.287 -7.823 -4.789 94 HB2 LEU 9 HB2 LEU 9 26.461 -7.902 -5.548 95 HB3 LEU 9 HB1 LEU 9 27.066 -6.265 -5.302 96 HG LEU 9 HG LEU 9 27.347 -7.101 -7.654 97 HD11 LEU 9 HD11 LEU 9 30.137 -6.851 -7.076 98 HD12 LEU 9 HD12 LEU 9 29.252 -5.801 -5.969 99 HD13 LEU 9 HD13 LEU 9 29.040 -5.626 -7.711 100 HD21 LEU 9 HD21 LEU 9 29.671 -8.759 -6.915 101 HD22 LEU 9 HD22 LEU 9 28.430 -9.041 -8.136 102 HD23 LEU 9 HD23 LEU 9 28.115 -9.448 -6.448 103 H SER 10 HN SER 10 26.241 -6.656 -3.447 104 HA SER 10 HA SER 10 26.652 -4.449 -2.194 105 HB2 SER 10 HB2 SER 10 25.238 -6.852 -1.287 106 HB3 SER 10 HB1 SER 10 25.629 -5.717 0.001 107 HG SER 10 HG SER 10 24.347 -5.086 -2.457 108 H HIS 11 HN HIS 11 28.752 -3.874 -1.725 109 HA HIS 11 HA HIS 11 30.881 -4.819 -0.612 110 HB2 HIS 11 HB2 HIS 11 29.513 -2.288 -0.224 111 HB3 HIS 11 HB1 HIS 11 30.526 -2.706 1.158 112 HD2 HIS 11 HD2 HIS 11 33.326 -2.976 0.543 113 HE1 HIS 11 HE1 HIS 11 33.016 -1.353 -3.343 114 HE2 HIS 11 HE2 HIS 11 34.639 -2.070 -1.526 115 H LYS 12 HN LYS 12 30.671 -6.730 0.549 116 HA LYS 12 HA LYS 12 29.397 -6.567 3.199 117 HB2 LYS 12 HB2 LYS 12 29.731 -8.668 1.205 118 HB3 LYS 12 HB1 LYS 12 30.224 -9.189 2.815 119 HG2 LYS 12 HG2 LYS 12 27.602 -7.778 2.270 120 HG3 LYS 12 HG1 LYS 12 27.764 -9.533 2.280 121 HD2 LYS 12 HD2 LYS 12 27.734 -9.593 4.531 122 HD3 LYS 12 HD1 LYS 12 29.006 -8.376 4.634 123 HE2 LYS 12 HE2 LYS 12 26.880 -7.630 5.706 124 HE3 LYS 12 HE1 LYS 12 27.370 -6.585 4.373 125 HZ1 LYS 12 HZ1 LYS 12 25.835 -8.627 3.288 126 HZ2 LYS 12 HZ2 LYS 12 25.425 -6.984 3.433 127 HZ3 LYS 12 HZ3 LYS 12 24.999 -8.079 4.659 128 H GLY 13 HN GLY 13 30.661 -6.190 4.890 129 HA2 GLY 13 HA2 GLY 13 33.550 -6.662 4.678 130 HA3 GLY 13 HA1 GLY 13 32.746 -5.692 5.907 131 HA PRO 14 HA PRO 14 30.518 -6.261 6.709 132 HB2 PRO 14 HB2 PRO 14 29.597 -6.471 9.243 133 HB3 PRO 14 HB1 PRO 14 29.127 -7.614 7.970 134 HG2 PRO 14 HG2 PRO 14 31.074 -7.944 10.185 135 HG3 PRO 14 HG1 PRO 14 29.972 -9.125 9.462 136 HD2 PRO 14 HD2 PRO 14 32.700 -8.919 8.889 137 HD3 PRO 14 HD1 PRO 14 31.500 -9.743 7.870 138 H MET 15 HN MET 15 33.193 -6.704 8.838 139 HA MET 15 HA MET 15 33.500 -4.905 10.653 140 HB2 MET 15 HB2 MET 15 35.754 -4.208 9.297 141 HB3 MET 15 HB1 MET 15 35.561 -5.691 10.232 142 HG2 MET 15 HG2 MET 15 35.022 -6.965 8.298 143 HG3 MET 15 HG1 MET 15 34.753 -5.518 7.327 144 HE1 MET 15 HE1 MET 15 36.989 -8.241 8.359 145 HE2 MET 15 HE2 MET 15 37.490 -7.158 9.655 146 HE3 MET 15 HE3 MET 15 38.643 -7.614 8.403 147 HA PRO 16 HA PRO 16 34.841 -3.237 11.515 148 HB2 PRO 16 HB2 PRO 16 34.242 -0.995 12.910 149 HB3 PRO 16 HB1 PRO 16 35.522 -1.036 11.682 150 HG2 PRO 16 HG2 PRO 16 32.755 0.037 11.497 151 HG3 PRO 16 HG1 PRO 16 34.263 0.674 10.820 152 HD2 PRO 16 HD2 PRO 16 32.398 -0.765 9.366 153 HD3 PRO 16 HD1 PRO 16 34.115 -0.630 8.934 154 H PHE 17 HN PHE 17 34.106 -3.508 13.789 155 HA PHE 17 HA PHE 17 31.224 -4.134 13.886 156 HB2 PHE 17 HB2 PHE 17 32.318 -5.316 16.100 157 HB3 PHE 17 HB1 PHE 17 32.092 -6.118 14.545 158 HD1 PHE 17 HD1 PHE 17 34.528 -4.010 16.449 159 HD2 PHE 17 HD2 PHE 17 33.948 -6.915 13.339 160 HE1 PHE 17 HE1 PHE 17 36.985 -4.246 16.212 161 HE2 PHE 17 HE2 PHE 17 36.405 -7.151 13.101 162 HZ PHE 17 HZ PHE 17 37.924 -5.816 14.537 Start of MODEL 32 1 H1 LYS 1 HT1 LYS 1 28.545 1.745 8.207 2 H2 LYS 1 HT2 LYS 1 28.030 2.561 9.606 3 H3 LYS 1 HT3 LYS 1 28.853 3.403 8.383 4 HA LYS 1 HA LYS 1 27.005 3.783 7.242 5 HB2 LYS 1 HB2 LYS 1 25.483 1.971 6.612 6 HB3 LYS 1 HB1 LYS 1 27.153 1.435 6.428 7 HG2 LYS 1 HG2 LYS 1 26.968 0.476 8.785 8 HG3 LYS 1 HG1 LYS 1 25.233 0.771 8.670 9 HD2 LYS 1 HD2 LYS 1 25.130 -1.286 7.721 10 HD3 LYS 1 HD1 LYS 1 25.770 -0.495 6.280 11 HE2 LYS 1 HE2 LYS 1 28.092 -0.946 7.180 12 HE3 LYS 1 HE1 LYS 1 27.341 -1.937 8.430 13 HZ1 LYS 1 HZ1 LYS 1 27.016 -3.588 7.000 14 HZ2 LYS 1 HZ2 LYS 1 28.054 -2.769 5.935 15 HZ3 LYS 1 HZ3 LYS 1 26.372 -2.561 5.815 16 H PHE 2 HN PHE 2 24.347 2.793 7.768 17 HA PHE 2 HA PHE 2 23.857 4.199 10.299 18 HB2 PHE 2 HB2 PHE 2 22.469 5.122 8.681 19 HB3 PHE 2 HB1 PHE 2 22.212 3.576 7.873 20 HD1 PHE 2 HD2 PHE 2 21.842 4.749 11.421 21 HD2 PHE 2 HD1 PHE 2 19.975 2.920 8.010 22 HE1 PHE 2 HE2 PHE 2 19.767 4.412 12.736 23 HE2 PHE 2 HE1 PHE 2 17.901 2.583 9.327 24 HZ PHE 2 HZ PHE 2 17.797 3.329 11.689 25 H ARG 3 HN ARG 3 23.197 3.208 12.076 26 HA ARG 3 HA ARG 3 23.447 0.861 13.054 27 HB2 ARG 3 HB2 ARG 3 22.056 2.589 14.144 28 HB3 ARG 3 HB1 ARG 3 20.689 2.092 13.146 29 HG2 ARG 3 HG2 ARG 3 20.590 -0.056 14.159 30 HG3 ARG 3 HG1 ARG 3 22.187 0.127 14.884 31 HD2 ARG 3 HD2 ARG 3 21.383 1.296 16.653 32 HD3 ARG 3 HD1 ARG 3 20.285 2.236 15.647 33 HE ARG 3 HE ARG 3 19.618 -0.106 17.144 34 HH11 ARG 3 HH21 ARG 3 19.025 1.605 14.195 35 HH12 ARG 3 HH22 ARG 3 17.421 0.984 13.995 36 HH21 ARG 3 HH11 ARG 3 17.514 -0.924 16.889 37 HH22 ARG 3 HH12 ARG 3 16.565 -0.447 15.520 38 H ARG 4 HN ARG 4 20.266 1.227 11.556 39 HA ARG 4 HA ARG 4 19.406 -0.110 9.751 40 HB2 ARG 4 HB2 ARG 4 21.563 -1.443 9.620 41 HB3 ARG 4 HB1 ARG 4 20.904 -2.466 10.904 42 HG2 ARG 4 HG2 ARG 4 19.901 -3.638 9.258 43 HG3 ARG 4 HG1 ARG 4 18.815 -2.262 9.083 44 HD2 ARG 4 HD2 ARG 4 19.742 -2.725 6.908 45 HD3 ARG 4 HD1 ARG 4 20.481 -1.239 7.498 46 HE ARG 4 HE ARG 4 22.171 -3.286 8.296 47 HH11 ARG 4 HH21 ARG 4 20.843 -2.051 5.349 48 HH12 ARG 4 HH22 ARG 4 22.205 -2.506 4.382 49 HH21 ARG 4 HH11 ARG 4 23.962 -3.887 7.033 50 HH22 ARG 4 HH12 ARG 4 23.971 -3.545 5.335 51 H GLN 5 HN GLN 5 17.447 -1.127 9.925 52 HA GLN 5 HA GLN 5 15.692 -0.960 11.809 53 HB2 GLN 5 HB2 GLN 5 14.959 -3.442 11.332 54 HB3 GLN 5 HB1 GLN 5 14.886 -2.223 10.059 55 HG2 GLN 5 HG2 GLN 5 16.655 -3.117 8.907 56 HG3 GLN 5 HG1 GLN 5 17.465 -3.676 10.371 57 HE21 GLN 5 HE21 GLN 5 17.749 -5.859 9.566 58 HE22 GLN 5 HE22 GLN 5 16.433 -6.913 9.366 59 H ARG 6 HN ARG 6 16.852 -4.263 11.970 60 HA ARG 6 HA ARG 6 16.989 -4.007 14.896 61 HB2 ARG 6 HB2 ARG 6 16.176 -6.139 13.029 62 HB3 ARG 6 HB1 ARG 6 17.127 -6.688 14.406 63 HG2 ARG 6 HG2 ARG 6 14.722 -6.716 14.942 64 HG3 ARG 6 HG1 ARG 6 15.569 -5.537 15.943 65 HD2 ARG 6 HD2 ARG 6 14.465 -4.576 13.345 66 HD3 ARG 6 HD1 ARG 6 13.313 -4.927 14.629 67 HE ARG 6 HE ARG 6 15.181 -2.730 14.548 68 HH11 ARG 6 HH21 ARG 6 13.360 -4.889 16.547 69 HH12 ARG 6 HH22 ARG 6 13.306 -3.810 17.901 70 HH21 ARG 6 HH11 ARG 6 15.116 -1.311 16.320 71 HH22 ARG 6 HH12 ARG 6 14.300 -1.785 17.773 72 HA PRO 7 HA PRO 7 21.344 -4.514 15.349 73 HB2 PRO 7 HB2 PRO 7 20.859 -7.178 16.603 74 HB3 PRO 7 HB1 PRO 7 21.805 -5.804 17.201 75 HG2 PRO 7 HG2 PRO 7 19.341 -6.437 18.122 76 HG3 PRO 7 HG1 PRO 7 20.001 -4.796 18.126 77 HD2 PRO 7 HD2 PRO 7 17.826 -5.901 16.493 78 HD3 PRO 7 HD1 PRO 7 18.269 -4.206 16.783 79 H ARG 8 HN ARG 8 23.166 -6.132 14.866 80 HA ARG 8 HA ARG 8 22.500 -7.536 12.371 81 HB2 ARG 8 HB2 ARG 8 25.136 -7.603 12.299 82 HB3 ARG 8 HB1 ARG 8 24.276 -6.118 11.904 83 HG2 ARG 8 HG2 ARG 8 26.168 -5.737 13.484 84 HG3 ARG 8 HG1 ARG 8 24.611 -5.268 14.165 85 HD2 ARG 8 HD2 ARG 8 24.498 -7.210 15.526 86 HD3 ARG 8 HD1 ARG 8 25.779 -8.014 14.623 87 HE ARG 8 HE ARG 8 26.115 -6.088 16.754 88 HH11 ARG 8 HH21 ARG 8 27.477 -7.546 13.926 89 HH12 ARG 8 HH22 ARG 8 29.117 -7.214 14.378 90 HH21 ARG 8 HH11 ARG 8 28.260 -5.651 17.352 91 HH22 ARG 8 HH12 ARG 8 29.559 -6.142 16.318 92 H LEU 9 HN LEU 9 21.890 -8.603 15.022 93 HA LEU 9 HA LEU 9 23.210 -10.364 16.371 94 HB2 LEU 9 HB2 LEU 9 21.383 -12.143 15.874 95 HB3 LEU 9 HB1 LEU 9 20.918 -10.607 16.601 96 HG LEU 9 HG LEU 9 20.956 -10.574 13.652 97 HD11 LEU 9 HD11 LEU 9 19.142 -12.423 15.204 98 HD12 LEU 9 HD12 LEU 9 20.114 -12.794 13.779 99 HD13 LEU 9 HD13 LEU 9 18.686 -11.769 13.630 100 HD21 LEU 9 HD21 LEU 9 20.071 -8.743 15.062 101 HD22 LEU 9 HD22 LEU 9 18.876 -9.849 15.739 102 HD23 LEU 9 HD23 LEU 9 18.811 -9.420 14.031 103 H SER 10 HN SER 10 22.525 -11.024 12.937 104 HA SER 10 HA SER 10 24.406 -13.290 13.035 105 HB2 SER 10 HB2 SER 10 23.374 -13.516 10.593 106 HB3 SER 10 HB1 SER 10 22.536 -14.144 12.009 107 HG SER 10 HG SER 10 22.150 -11.468 11.285 108 H HIS 11 HN HIS 11 23.477 -11.001 10.489 109 HA HIS 11 HA HIS 11 25.385 -10.828 8.757 110 HB2 HIS 11 HB2 HIS 11 24.275 -8.508 10.311 111 HB3 HIS 11 HB1 HIS 11 25.387 -8.265 8.964 112 HD2 HIS 11 HD2 HIS 11 24.315 -8.893 6.402 113 HE1 HIS 11 HE1 HIS 11 20.400 -9.708 7.758 114 HE2 HIS 11 HE2 HIS 11 21.843 -9.353 5.698 115 H LYS 12 HN LYS 12 27.380 -11.646 9.255 116 HA LYS 12 HA LYS 12 29.174 -11.589 11.104 117 HB2 LYS 12 HB2 LYS 12 29.730 -10.573 8.317 118 HB3 LYS 12 HB1 LYS 12 30.990 -11.020 9.468 119 HG2 LYS 12 HG2 LYS 12 29.992 -13.288 9.649 120 HG3 LYS 12 HG1 LYS 12 28.787 -12.836 8.442 121 HD2 LYS 12 HD2 LYS 12 31.366 -12.152 7.415 122 HD3 LYS 12 HD1 LYS 12 31.433 -13.814 8.002 123 HE2 LYS 12 HE2 LYS 12 29.328 -12.712 6.116 124 HE3 LYS 12 HE1 LYS 12 30.694 -13.721 5.640 125 HZ1 LYS 12 HZ1 LYS 12 28.556 -14.496 7.549 126 HZ2 LYS 12 HZ2 LYS 12 29.869 -15.468 7.082 127 HZ3 LYS 12 HZ3 LYS 12 28.687 -15.030 5.945 128 H GLY 13 HN GLY 13 29.099 -8.651 9.067 129 HA2 GLY 13 HA2 GLY 13 29.201 -6.898 11.347 130 HA3 GLY 13 HA1 GLY 13 30.746 -7.017 10.515 131 HA PRO 14 HA PRO 14 30.848 -7.904 8.210 132 HB2 PRO 14 HB2 PRO 14 32.100 -6.450 6.084 133 HB3 PRO 14 HB1 PRO 14 30.971 -7.806 5.953 134 HG2 PRO 14 HG2 PRO 14 30.463 -5.193 5.183 135 HG3 PRO 14 HG1 PRO 14 29.249 -6.452 5.450 136 HD2 PRO 14 HD2 PRO 14 30.041 -4.192 7.233 137 HD3 PRO 14 HD1 PRO 14 28.463 -4.993 7.054 138 H MET 15 HN MET 15 31.434 -4.594 8.852 139 HA MET 15 HA MET 15 33.228 -4.458 10.697 140 HB2 MET 15 HB2 MET 15 35.547 -4.394 9.656 141 HB3 MET 15 HB1 MET 15 34.857 -6.002 9.789 142 HG2 MET 15 HG2 MET 15 35.107 -6.250 7.549 143 HG3 MET 15 HG1 MET 15 34.011 -4.891 7.289 144 HE1 MET 15 HE1 MET 15 37.251 -5.991 8.492 145 HE2 MET 15 HE2 MET 15 38.442 -4.743 8.142 146 HE3 MET 15 HE3 MET 15 37.978 -5.886 6.884 147 HA PRO 16 HA PRO 16 34.947 -3.128 11.486 148 HB2 PRO 16 HB2 PRO 16 34.930 -0.816 12.886 149 HB3 PRO 16 HB1 PRO 16 36.085 -1.118 11.575 150 HG2 PRO 16 HG2 PRO 16 33.603 0.516 11.572 151 HG3 PRO 16 HG1 PRO 16 35.157 0.817 10.778 152 HD2 PRO 16 HD2 PRO 16 32.919 -0.195 9.491 153 HD3 PRO 16 HD1 PRO 16 34.587 -0.409 8.922 154 H PHE 17 HN PHE 17 33.939 -4.201 13.061 155 HA PHE 17 HA PHE 17 32.579 -4.462 14.964 156 HB2 PHE 17 HB2 PHE 17 32.045 -1.920 14.732 157 HB3 PHE 17 HB1 PHE 17 30.578 -2.486 13.928 158 HD1 PHE 17 HD2 PHE 17 32.638 -3.207 16.982 159 HD2 PHE 17 HD1 PHE 17 28.715 -2.975 15.245 160 HE1 PHE 17 HE2 PHE 17 31.630 -3.714 19.190 161 HE2 PHE 17 HE1 PHE 17 27.708 -3.481 17.452 162 HZ PHE 17 HZ PHE 17 29.164 -3.850 19.426 Start of MODEL 33 1 H1 LYS 1 HT1 LYS 1 20.627 -14.683 -1.206 2 H2 LYS 1 HT2 LYS 1 22.136 -13.909 -1.315 3 H3 LYS 1 HT3 LYS 1 20.728 -12.998 -1.036 4 HA LYS 1 HA LYS 1 21.041 -13.173 1.130 5 HB2 LYS 1 HB2 LYS 1 19.551 -15.116 0.921 6 HB3 LYS 1 HB1 LYS 1 20.935 -16.155 0.585 7 HG2 LYS 1 HG2 LYS 1 21.802 -15.900 2.779 8 HG3 LYS 1 HG1 LYS 1 20.772 -14.507 3.109 9 HD2 LYS 1 HD2 LYS 1 18.779 -15.931 3.060 10 HD3 LYS 1 HD1 LYS 1 19.770 -17.332 2.648 11 HE2 LYS 1 HE2 LYS 1 19.465 -17.510 4.989 12 HE3 LYS 1 HE1 LYS 1 21.074 -16.811 4.815 13 HZ1 LYS 1 HZ1 LYS 1 20.306 -14.706 5.373 14 HZ2 LYS 1 HZ2 LYS 1 19.475 -15.724 6.452 15 HZ3 LYS 1 HZ3 LYS 1 18.683 -15.101 5.083 16 H PHE 2 HN PHE 2 23.150 -12.275 0.809 17 HA PHE 2 HA PHE 2 25.245 -12.336 1.990 18 HB2 PHE 2 HB2 PHE 2 24.956 -14.779 2.571 19 HB3 PHE 2 HB1 PHE 2 25.614 -15.156 0.975 20 HD1 PHE 2 HD2 PHE 2 26.346 -13.093 4.016 21 HD2 PHE 2 HD1 PHE 2 27.933 -15.327 0.709 22 HE1 PHE 2 HE2 PHE 2 28.640 -12.772 4.901 23 HE2 PHE 2 HE1 PHE 2 30.226 -15.007 1.593 24 HZ PHE 2 HZ PHE 2 30.581 -13.729 3.689 25 H ARG 3 HN ARG 3 25.575 -14.576 -0.728 26 HA ARG 3 HA ARG 3 26.185 -14.143 -2.940 27 HB2 ARG 3 HB2 ARG 3 25.612 -11.638 -2.416 28 HB3 ARG 3 HB1 ARG 3 27.351 -11.468 -2.203 29 HG2 ARG 3 HG2 ARG 3 26.408 -12.837 -4.698 30 HG3 ARG 3 HG1 ARG 3 26.182 -11.099 -4.577 31 HD2 ARG 3 HD2 ARG 3 28.821 -12.512 -4.121 32 HD3 ARG 3 HD1 ARG 3 28.356 -11.716 -5.619 33 HE ARG 3 HE ARG 3 28.083 -9.918 -3.433 34 HH11 ARG 3 HH21 ARG 3 30.416 -11.539 -5.408 35 HH12 ARG 3 HH22 ARG 3 31.615 -10.299 -5.251 36 HH21 ARG 3 HH11 ARG 3 29.648 -8.284 -3.228 37 HH22 ARG 3 HH12 ARG 3 31.180 -8.456 -4.017 38 H ARG 4 HN ARG 4 27.647 -15.843 -2.400 39 HA ARG 4 HA ARG 4 30.331 -15.044 -1.515 40 HB2 ARG 4 HB2 ARG 4 30.742 -17.476 -1.339 41 HB3 ARG 4 HB1 ARG 4 29.333 -16.980 -0.401 42 HG2 ARG 4 HG2 ARG 4 28.200 -18.592 -1.507 43 HG3 ARG 4 HG1 ARG 4 28.274 -17.526 -2.910 44 HD2 ARG 4 HD2 ARG 4 29.161 -19.612 -3.645 45 HD3 ARG 4 HD1 ARG 4 30.551 -18.558 -3.412 46 HE ARG 4 HE ARG 4 31.268 -20.010 -1.761 47 HH11 ARG 4 HH21 ARG 4 27.863 -20.346 -2.276 48 HH12 ARG 4 HH22 ARG 4 27.691 -21.685 -1.190 49 HH21 ARG 4 HH11 ARG 4 31.051 -21.766 -0.337 50 HH22 ARG 4 HH12 ARG 4 29.495 -22.488 -0.092 51 H GLN 5 HN GLN 5 28.651 -15.337 -4.335 52 HA GLN 5 HA GLN 5 29.659 -16.634 -6.324 53 HB2 GLN 5 HB2 GLN 5 29.676 -13.614 -6.267 54 HB3 GLN 5 HB1 GLN 5 29.788 -14.589 -7.733 55 HG2 GLN 5 HG2 GLN 5 27.563 -15.228 -5.861 56 HG3 GLN 5 HG1 GLN 5 27.434 -13.722 -6.767 57 HE21 GLN 5 HE21 GLN 5 28.289 -17.181 -7.385 58 HE22 GLN 5 HE22 GLN 5 27.503 -17.250 -8.887 59 H ARG 6 HN ARG 6 31.592 -14.043 -4.862 60 HA ARG 6 HA ARG 6 34.015 -14.904 -4.490 61 HB2 ARG 6 HB2 ARG 6 33.627 -15.041 -7.459 62 HB3 ARG 6 HB1 ARG 6 35.170 -14.466 -6.854 63 HG2 ARG 6 HG2 ARG 6 35.753 -16.476 -5.912 64 HG3 ARG 6 HG1 ARG 6 34.088 -16.948 -5.592 65 HD2 ARG 6 HD2 ARG 6 33.798 -17.843 -7.694 66 HD3 ARG 6 HD1 ARG 6 34.886 -16.684 -8.454 67 HE ARG 6 HE ARG 6 36.481 -18.284 -6.842 68 HH11 ARG 6 HH21 ARG 6 34.286 -18.666 -9.490 69 HH12 ARG 6 HH22 ARG 6 35.124 -20.021 -10.169 70 HH21 ARG 6 HH11 ARG 6 37.593 -20.053 -7.733 71 HH22 ARG 6 HH12 ARG 6 36.997 -20.805 -9.175 72 HA PRO 7 HA PRO 7 33.640 -10.336 -4.883 73 HB2 PRO 7 HB2 PRO 7 33.694 -9.743 -2.231 74 HB3 PRO 7 HB1 PRO 7 32.205 -10.186 -3.085 75 HG2 PRO 7 HG2 PRO 7 33.856 -11.776 -1.223 76 HG3 PRO 7 HG1 PRO 7 32.115 -11.839 -1.532 77 HD2 PRO 7 HD2 PRO 7 34.047 -13.623 -2.551 78 HD3 PRO 7 HD1 PRO 7 32.364 -13.476 -3.100 79 H ARG 8 HN ARG 8 35.077 -8.684 -3.342 80 HA ARG 8 HA ARG 8 37.832 -9.640 -3.718 81 HB2 ARG 8 HB2 ARG 8 36.500 -6.979 -3.766 82 HB3 ARG 8 HB1 ARG 8 38.168 -7.038 -3.195 83 HG2 ARG 8 HG2 ARG 8 38.059 -6.665 -5.641 84 HG3 ARG 8 HG1 ARG 8 38.850 -8.193 -5.254 85 HD2 ARG 8 HD2 ARG 8 37.132 -9.455 -6.096 86 HD3 ARG 8 HD1 ARG 8 35.903 -8.285 -5.624 87 HE ARG 8 HE ARG 8 37.546 -7.244 -7.712 88 HH11 ARG 8 HH21 ARG 8 35.003 -9.484 -7.012 89 HH12 ARG 8 HH22 ARG 8 34.301 -9.393 -8.593 90 HH21 ARG 8 HH11 ARG 8 36.630 -7.120 -9.787 91 HH22 ARG 8 HH12 ARG 8 35.223 -8.055 -10.164 92 H LEU 9 HN LEU 9 37.603 -10.947 -1.757 93 HA LEU 9 HA LEU 9 37.073 -10.635 0.752 94 HB2 LEU 9 HB2 LEU 9 39.528 -11.620 -0.532 95 HB3 LEU 9 HB1 LEU 9 39.699 -11.228 1.179 96 HG LEU 9 HG LEU 9 37.772 -12.650 1.720 97 HD11 LEU 9 HD11 LEU 9 37.154 -14.189 -0.396 98 HD12 LEU 9 HD12 LEU 9 37.561 -12.704 -1.254 99 HD13 LEU 9 HD13 LEU 9 36.284 -12.698 -0.037 100 HD21 LEU 9 HD21 LEU 9 38.873 -14.719 1.462 101 HD22 LEU 9 HD22 LEU 9 40.189 -13.550 1.355 102 HD23 LEU 9 HD23 LEU 9 39.532 -14.275 -0.113 103 H SER 10 HN SER 10 36.697 -8.490 1.398 104 HA SER 10 HA SER 10 39.076 -6.787 1.778 105 HB2 SER 10 HB2 SER 10 37.569 -4.934 1.964 106 HB3 SER 10 HB1 SER 10 37.055 -5.877 0.567 107 HG SER 10 HG SER 10 35.280 -6.412 1.587 108 H HIS 11 HN HIS 11 39.722 -8.211 3.557 109 HA HIS 11 HA HIS 11 38.784 -9.083 5.803 110 HB2 HIS 11 HB2 HIS 11 40.705 -7.199 6.752 111 HB3 HIS 11 HB1 HIS 11 40.910 -8.924 6.449 112 HD2 HIS 11 HD2 HIS 11 42.145 -5.613 5.000 113 HE1 HIS 11 HE1 HIS 11 42.844 -8.514 2.013 114 HE2 HIS 11 HE2 HIS 11 43.334 -6.129 2.733 115 H LYS 12 HN LYS 12 39.575 -5.622 5.894 116 HA LYS 12 HA LYS 12 38.634 -4.563 8.047 117 HB2 LYS 12 HB2 LYS 12 39.172 -3.248 6.021 118 HB3 LYS 12 HB1 LYS 12 37.555 -3.585 5.401 119 HG2 LYS 12 HG2 LYS 12 36.523 -2.422 7.240 120 HG3 LYS 12 HG1 LYS 12 38.067 -2.268 8.079 121 HD2 LYS 12 HD2 LYS 12 37.455 -0.155 6.954 122 HD3 LYS 12 HD1 LYS 12 38.923 -0.843 6.259 123 HE2 LYS 12 HE2 LYS 12 37.879 -1.430 4.280 124 HE3 LYS 12 HE1 LYS 12 36.303 -1.621 5.047 125 HZ1 LYS 12 HZ1 LYS 12 36.551 0.923 5.431 126 HZ2 LYS 12 HZ2 LYS 12 36.028 0.337 3.924 127 HZ3 LYS 12 HZ3 LYS 12 37.641 0.829 4.135 128 H GLY 13 HN GLY 13 36.321 -5.710 5.593 129 HA2 GLY 13 HA2 GLY 13 33.979 -5.014 6.972 130 HA3 GLY 13 HA1 GLY 13 34.096 -6.247 5.722 131 HA PRO 14 HA PRO 14 31.982 -6.984 6.242 132 HB2 PRO 14 HB2 PRO 14 29.874 -7.295 7.966 133 HB3 PRO 14 HB1 PRO 14 30.623 -8.633 7.073 134 HG2 PRO 14 HG2 PRO 14 30.987 -7.806 9.906 135 HG3 PRO 14 HG1 PRO 14 30.907 -9.431 9.202 136 HD2 PRO 14 HD2 PRO 14 33.262 -8.242 9.924 137 HD3 PRO 14 HD1 PRO 14 33.142 -9.432 8.609 138 H MET 15 HN MET 15 32.170 -5.826 9.587 139 HA MET 15 HA MET 15 30.903 -3.302 8.780 140 HB2 MET 15 HB2 MET 15 31.061 -4.797 11.308 141 HB3 MET 15 HB1 MET 15 31.234 -3.046 11.458 142 HG2 MET 15 HG2 MET 15 29.036 -4.291 9.809 143 HG3 MET 15 HG1 MET 15 28.843 -3.983 11.535 144 HE1 MET 15 HE1 MET 15 26.860 -0.999 10.853 145 HE2 MET 15 HE2 MET 15 27.615 -1.775 12.243 146 HE3 MET 15 HE3 MET 15 26.853 -2.762 10.999 147 HA PRO 16 HA PRO 16 33.249 -5.338 10.853 148 HB2 PRO 16 HB2 PRO 16 35.429 -5.312 12.436 149 HB3 PRO 16 HB1 PRO 16 35.532 -5.605 10.692 150 HG2 PRO 16 HG2 PRO 16 36.289 -3.226 12.246 151 HG3 PRO 16 HG1 PRO 16 36.895 -3.801 10.686 152 HD2 PRO 16 HD2 PRO 16 34.966 -1.733 11.138 153 HD3 PRO 16 HD1 PRO 16 35.503 -2.385 9.576 154 H PHE 17 HN PHE 17 34.013 -2.373 12.636 155 HA PHE 17 HA PHE 17 32.584 -3.417 14.997 156 HB2 PHE 17 HB2 PHE 17 33.994 -2.213 16.292 157 HB3 PHE 17 HB1 PHE 17 35.012 -2.160 14.852 158 HD1 PHE 17 HD2 PHE 17 34.736 -0.216 13.229 159 HD2 PHE 17 HD1 PHE 17 33.009 -0.239 17.163 160 HE1 PHE 17 HE2 PHE 17 34.467 2.248 13.126 161 HE2 PHE 17 HE1 PHE 17 32.741 2.225 17.059 162 HZ PHE 17 HZ PHE 17 33.470 3.468 15.041 Start of MODEL 34 1 H1 LYS 1 HT1 LYS 1 31.945 -0.819 -7.991 2 H2 LYS 1 HT2 LYS 1 31.834 0.801 -7.491 3 H3 LYS 1 HT3 LYS 1 32.355 -0.395 -6.400 4 HA LYS 1 HA LYS 1 33.793 0.589 -8.801 5 HB2 LYS 1 HB2 LYS 1 35.403 1.431 -7.241 6 HB3 LYS 1 HB1 LYS 1 33.824 1.938 -6.639 7 HG2 LYS 1 HG2 LYS 1 33.871 -0.261 -5.268 8 HG3 LYS 1 HG1 LYS 1 35.600 -0.273 -5.618 9 HD2 LYS 1 HD2 LYS 1 34.085 1.989 -4.280 10 HD3 LYS 1 HD1 LYS 1 35.159 0.848 -3.469 11 HE2 LYS 1 HE2 LYS 1 36.896 1.657 -5.281 12 HE3 LYS 1 HE1 LYS 1 35.841 3.069 -5.368 13 HZ1 LYS 1 HZ1 LYS 1 36.489 3.768 -3.364 14 HZ2 LYS 1 HZ2 LYS 1 37.812 2.721 -3.565 15 HZ3 LYS 1 HZ3 LYS 1 36.451 2.215 -2.685 16 H PHE 2 HN PHE 2 35.379 -0.672 -9.591 17 HA PHE 2 HA PHE 2 35.528 -3.276 -9.745 18 HB2 PHE 2 HB2 PHE 2 37.268 -1.435 -10.465 19 HB3 PHE 2 HB1 PHE 2 38.159 -2.040 -9.066 20 HD1 PHE 2 HD2 PHE 2 36.460 -3.135 -12.208 21 HD2 PHE 2 HD1 PHE 2 39.364 -4.068 -9.183 22 HE1 PHE 2 HE2 PHE 2 37.204 -5.099 -13.527 23 HE2 PHE 2 HE1 PHE 2 40.108 -6.031 -10.502 24 HZ PHE 2 HZ PHE 2 39.028 -6.548 -12.673 25 H ARG 3 HN ARG 3 37.490 -1.751 -7.194 26 HA ARG 3 HA ARG 3 37.686 -2.357 -4.941 27 HB2 ARG 3 HB2 ARG 3 35.510 -3.807 -5.408 28 HB3 ARG 3 HB1 ARG 3 36.669 -5.133 -5.416 29 HG2 ARG 3 HG2 ARG 3 36.482 -3.098 -3.172 30 HG3 ARG 3 HG1 ARG 3 35.600 -4.618 -3.172 31 HD2 ARG 3 HD2 ARG 3 38.602 -4.255 -3.199 32 HD3 ARG 3 HD1 ARG 3 37.623 -4.942 -1.910 33 HE ARG 3 HE ARG 3 37.164 -6.476 -4.206 34 HH11 ARG 3 HH21 ARG 3 39.721 -5.633 -2.033 35 HH12 ARG 3 HH22 ARG 3 40.605 -7.102 -2.281 36 HH21 ARG 3 HH11 ARG 3 38.327 -8.400 -4.550 37 HH22 ARG 3 HH12 ARG 3 39.816 -8.668 -3.707 38 H ARG 4 HN ARG 4 39.641 -2.362 -6.767 39 HA ARG 4 HA ARG 4 41.170 -4.272 -7.655 40 HB2 ARG 4 HB2 ARG 4 41.814 -1.880 -7.339 41 HB3 ARG 4 HB1 ARG 4 42.315 -2.282 -5.707 42 HG2 ARG 4 HG2 ARG 4 44.333 -2.575 -6.789 43 HG3 ARG 4 HG1 ARG 4 43.675 -4.198 -6.996 44 HD2 ARG 4 HD2 ARG 4 42.596 -3.051 -9.161 45 HD3 ARG 4 HD1 ARG 4 44.008 -2.013 -8.987 46 HE ARG 4 HE ARG 4 44.960 -4.602 -8.771 47 HH11 ARG 4 HH21 ARG 4 43.193 -2.707 -11.065 48 HH12 ARG 4 HH22 ARG 4 43.775 -3.580 -12.442 49 HH21 ARG 4 HH11 ARG 4 45.718 -5.758 -10.571 50 HH22 ARG 4 HH12 ARG 4 45.205 -5.308 -12.162 51 H GLN 5 HN GLN 5 43.062 -3.705 -4.925 52 HA GLN 5 HA GLN 5 42.695 -6.501 -4.073 53 HB2 GLN 5 HB2 GLN 5 44.963 -5.954 -2.876 54 HB3 GLN 5 HB1 GLN 5 44.925 -6.326 -4.597 55 HG2 GLN 5 HG2 GLN 5 46.298 -4.283 -3.896 56 HG3 GLN 5 HG1 GLN 5 45.146 -4.045 -5.201 57 HE21 GLN 5 HE21 GLN 5 45.735 -3.394 -1.758 58 HE22 GLN 5 HE22 GLN 5 44.557 -2.182 -1.618 59 H ARG 6 HN ARG 6 42.295 -3.260 -3.060 60 HA ARG 6 HA ARG 6 42.541 -2.743 -0.549 61 HB2 ARG 6 HB2 ARG 6 39.731 -2.926 -1.638 62 HB3 ARG 6 HB1 ARG 6 40.307 -1.850 -0.368 63 HG2 ARG 6 HG2 ARG 6 41.234 -1.826 -3.260 64 HG3 ARG 6 HG1 ARG 6 40.141 -0.658 -2.523 65 HD2 ARG 6 HD2 ARG 6 43.084 -1.052 -2.032 66 HD3 ARG 6 HD1 ARG 6 42.213 0.430 -2.406 67 HE ARG 6 HE ARG 6 41.166 -0.275 -0.006 68 HH11 ARG 6 HH21 ARG 6 44.394 0.018 -1.220 69 HH12 ARG 6 HH22 ARG 6 45.071 0.482 0.304 70 HH21 ARG 6 HH11 ARG 6 42.047 0.339 1.994 71 HH22 ARG 6 HH12 ARG 6 43.742 0.665 2.123 72 HA PRO 7 HA PRO 7 41.548 -6.946 1.162 73 HB2 PRO 7 HB2 PRO 7 43.135 -5.775 3.390 74 HB3 PRO 7 HB1 PRO 7 43.280 -7.362 2.614 75 HG2 PRO 7 HG2 PRO 7 45.047 -5.412 2.172 76 HG3 PRO 7 HG1 PRO 7 44.581 -6.562 0.908 77 HD2 PRO 7 HD2 PRO 7 43.789 -3.700 1.233 78 HD3 PRO 7 HD1 PRO 7 44.024 -4.645 -0.252 79 H ARG 8 HN ARG 8 40.921 -7.339 3.654 80 HA ARG 8 HA ARG 8 38.481 -6.745 4.300 81 HB2 ARG 8 HB2 ARG 8 40.122 -5.998 6.616 82 HB3 ARG 8 HB1 ARG 8 38.955 -7.303 6.430 83 HG2 ARG 8 HG2 ARG 8 41.798 -7.329 5.358 84 HG3 ARG 8 HG1 ARG 8 41.239 -8.178 6.795 85 HD2 ARG 8 HD2 ARG 8 40.546 -9.902 5.540 86 HD3 ARG 8 HD1 ARG 8 39.482 -8.836 4.630 87 HE ARG 8 HE ARG 8 42.247 -8.698 3.796 88 HH11 ARG 8 HH21 ARG 8 39.218 -10.345 3.502 89 HH12 ARG 8 HH22 ARG 8 39.536 -10.933 1.905 90 HH21 ARG 8 HH11 ARG 8 42.668 -9.460 1.699 91 HH22 ARG 8 HH12 ARG 8 41.490 -10.433 0.884 92 H LEU 9 HN LEU 9 41.055 -4.366 4.827 93 HA LEU 9 HA LEU 9 40.218 -2.254 6.055 94 HB2 LEU 9 HB2 LEU 9 41.560 -2.526 3.473 95 HB3 LEU 9 HB1 LEU 9 40.749 -0.973 3.665 96 HG LEU 9 HG LEU 9 43.117 -0.975 4.494 97 HD11 LEU 9 HD11 LEU 9 40.770 0.007 5.786 98 HD12 LEU 9 HD12 LEU 9 42.400 0.676 5.839 99 HD13 LEU 9 HD13 LEU 9 41.895 -0.509 7.042 100 HD21 LEU 9 HD21 LEU 9 42.385 -2.417 6.960 101 HD22 LEU 9 HD22 LEU 9 43.874 -2.485 6.016 102 HD23 LEU 9 HD23 LEU 9 42.475 -3.439 5.525 103 H SER 10 HN SER 10 39.246 -2.190 2.654 104 HA SER 10 HA SER 10 37.450 -0.393 2.285 105 HB2 SER 10 HB2 SER 10 36.554 -3.228 1.787 106 HB3 SER 10 HB1 SER 10 36.127 -1.784 0.871 107 HG SER 10 HG SER 10 37.835 -3.103 -0.053 108 H HIS 11 HN HIS 11 36.494 0.534 4.052 109 HA HIS 11 HA HIS 11 35.263 -0.104 6.232 110 HB2 HIS 11 HB2 HIS 11 34.691 1.858 4.245 111 HB3 HIS 11 HB1 HIS 11 33.165 1.265 4.903 112 HD2 HIS 11 HD2 HIS 11 33.081 1.421 7.863 113 HE1 HIS 11 HE1 HIS 11 35.993 4.474 8.000 114 HE2 HIS 11 HE2 HIS 11 34.216 3.251 9.340 115 H LYS 12 HN LYS 12 33.496 -0.578 3.180 116 HA LYS 12 HA LYS 12 31.155 -1.573 3.584 117 HB2 LYS 12 HB2 LYS 12 33.364 -2.809 2.004 118 HB3 LYS 12 HB1 LYS 12 31.827 -3.667 2.129 119 HG2 LYS 12 HG2 LYS 12 31.772 -0.746 1.479 120 HG3 LYS 12 HG1 LYS 12 32.228 -1.879 0.207 121 HD2 LYS 12 HD2 LYS 12 30.150 -2.936 0.214 122 HD3 LYS 12 HD1 LYS 12 29.790 -2.440 1.868 123 HE2 LYS 12 HE2 LYS 12 30.145 -0.281 -0.159 124 HE3 LYS 12 HE1 LYS 12 28.662 -1.234 -0.240 125 HZ1 LYS 12 HZ1 LYS 12 29.436 0.754 1.656 126 HZ2 LYS 12 HZ2 LYS 12 28.995 -0.699 2.418 127 HZ3 LYS 12 HZ3 LYS 12 27.908 0.076 1.368 128 H GLY 13 HN GLY 13 30.060 -2.892 4.882 129 HA2 GLY 13 HA2 GLY 13 30.986 -4.193 7.086 130 HA3 GLY 13 HA1 GLY 13 29.548 -4.715 6.213 131 HA PRO 14 HA PRO 14 29.889 -6.206 7.965 132 HB2 PRO 14 HB2 PRO 14 30.862 -8.247 9.445 133 HB3 PRO 14 HB1 PRO 14 29.741 -8.510 8.096 134 HG2 PRO 14 HG2 PRO 14 32.668 -8.947 8.235 135 HG3 PRO 14 HG1 PRO 14 31.428 -9.849 7.349 136 HD2 PRO 14 HD2 PRO 14 33.142 -7.915 6.245 137 HD3 PRO 14 HD1 PRO 14 31.658 -8.535 5.492 138 H MET 15 HN MET 15 32.866 -5.235 7.391 139 HA MET 15 HA MET 15 33.699 -4.886 10.188 140 HB2 MET 15 HB2 MET 15 35.104 -4.747 7.543 141 HB3 MET 15 HB1 MET 15 35.775 -3.867 8.914 142 HG2 MET 15 HG2 MET 15 34.952 -6.694 9.390 143 HG3 MET 15 HG1 MET 15 36.401 -6.432 8.421 144 HE1 MET 15 HE1 MET 15 35.681 -7.674 11.466 145 HE2 MET 15 HE2 MET 15 37.216 -7.354 12.272 146 HE3 MET 15 HE3 MET 15 37.208 -7.992 10.630 147 HA PRO 16 HA PRO 16 35.253 -3.428 11.134 148 HB2 PRO 16 HB2 PRO 16 35.025 -1.637 13.148 149 HB3 PRO 16 HB1 PRO 16 35.976 -1.304 11.688 150 HG2 PRO 16 HG2 PRO 16 33.266 -0.350 12.441 151 HG3 PRO 16 HG1 PRO 16 34.568 0.496 11.591 152 HD2 PRO 16 HD2 PRO 16 32.365 -0.657 10.348 153 HD3 PRO 16 HD1 PRO 16 33.905 -0.292 9.541 154 H PHE 17 HN PHE 17 32.263 -1.963 12.393 155 HA PHE 17 HA PHE 17 30.622 -3.881 13.070 156 HB2 PHE 17 HB2 PHE 17 32.042 -5.434 14.095 157 HB3 PHE 17 HB1 PHE 17 33.001 -4.180 14.888 158 HD1 PHE 17 HD2 PHE 17 29.820 -6.057 14.960 159 HD2 PHE 17 HD1 PHE 17 32.285 -3.166 16.962 160 HE1 PHE 17 HE2 PHE 17 28.401 -6.251 16.986 161 HE2 PHE 17 HE1 PHE 17 30.867 -3.361 18.989 162 HZ PHE 17 HZ PHE 17 28.925 -4.903 19.000 Start of MODEL 35 1 H1 LYS 1 HT1 LYS 1 35.217 -3.833 2.427 2 H2 LYS 1 HT2 LYS 1 34.527 -2.764 1.301 3 H3 LYS 1 HT3 LYS 1 34.009 -4.381 1.370 4 HA LYS 1 HA LYS 1 33.248 -3.951 3.695 5 HB2 LYS 1 HB2 LYS 1 32.836 -1.490 4.149 6 HB3 LYS 1 HB1 LYS 1 34.530 -1.978 4.199 7 HG2 LYS 1 HG2 LYS 1 34.936 -1.101 2.000 8 HG3 LYS 1 HG1 LYS 1 33.213 -0.851 1.717 9 HD2 LYS 1 HD2 LYS 1 34.415 0.486 4.099 10 HD3 LYS 1 HD1 LYS 1 34.811 1.146 2.511 11 HE2 LYS 1 HE2 LYS 1 32.571 1.650 2.020 12 HE3 LYS 1 HE1 LYS 1 31.955 0.520 3.226 13 HZ1 LYS 1 HZ1 LYS 1 31.710 2.729 4.055 14 HZ2 LYS 1 HZ2 LYS 1 33.337 3.097 3.735 15 HZ3 LYS 1 HZ3 LYS 1 32.940 1.975 4.946 16 H PHE 2 HN PHE 2 31.194 -2.190 3.847 17 HA PHE 2 HA PHE 2 29.302 -1.291 2.666 18 HB2 PHE 2 HB2 PHE 2 30.257 -2.033 0.434 19 HB3 PHE 2 HB1 PHE 2 29.510 -3.606 0.743 20 HD1 PHE 2 HD2 PHE 2 27.009 -3.724 1.118 21 HD2 PHE 2 HD1 PHE 2 28.981 -0.169 -0.270 22 HE1 PHE 2 HE2 PHE 2 24.837 -2.830 0.324 23 HE2 PHE 2 HE1 PHE 2 26.808 0.725 -1.063 24 HZ PHE 2 HZ PHE 2 24.737 -0.605 -0.767 25 H ARG 3 HN ARG 3 30.170 -4.517 3.536 26 HA ARG 3 HA ARG 3 29.115 -5.858 5.131 27 HB2 ARG 3 HB2 ARG 3 27.545 -3.731 5.476 28 HB3 ARG 3 HB1 ARG 3 26.396 -4.746 4.606 29 HG2 ARG 3 HG2 ARG 3 27.929 -5.579 7.096 30 HG3 ARG 3 HG1 ARG 3 26.265 -5.007 7.086 31 HD2 ARG 3 HD2 ARG 3 25.830 -7.249 6.967 32 HD3 ARG 3 HD1 ARG 3 26.036 -6.954 5.246 33 HE ARG 3 HE ARG 3 28.559 -7.540 6.370 34 HH11 ARG 3 HH21 ARG 3 25.490 -9.003 5.726 35 HH12 ARG 3 HH22 ARG 3 26.142 -10.589 5.485 36 HH21 ARG 3 HH11 ARG 3 29.422 -9.615 6.043 37 HH22 ARG 3 HH12 ARG 3 28.368 -10.936 5.663 38 H ARG 4 HN ARG 4 27.800 -5.069 2.010 39 HA ARG 4 HA ARG 4 26.062 -6.806 1.140 40 HB2 ARG 4 HB2 ARG 4 27.408 -5.465 -0.389 41 HB3 ARG 4 HB1 ARG 4 28.781 -6.542 -0.151 42 HG2 ARG 4 HG2 ARG 4 27.596 -8.390 -1.155 43 HG3 ARG 4 HG1 ARG 4 26.093 -7.468 -1.194 44 HD2 ARG 4 HD2 ARG 4 27.230 -5.811 -2.699 45 HD3 ARG 4 HD1 ARG 4 28.619 -6.892 -2.758 46 HE ARG 4 HE ARG 4 26.262 -8.314 -3.454 47 HH11 ARG 4 HH21 ARG 4 28.458 -5.901 -4.604 48 HH12 ARG 4 HH22 ARG 4 28.195 -6.262 -6.277 49 HH21 ARG 4 HH11 ARG 4 25.911 -8.794 -5.644 50 HH22 ARG 4 HH12 ARG 4 26.753 -7.901 -6.866 51 H GLN 5 HN GLN 5 29.213 -8.170 0.471 52 HA GLN 5 HA GLN 5 28.229 -10.770 1.437 53 HB2 GLN 5 HB2 GLN 5 29.987 -11.734 0.008 54 HB3 GLN 5 HB1 GLN 5 28.912 -10.683 -0.914 55 HG2 GLN 5 HG2 GLN 5 30.643 -8.818 -0.380 56 HG3 GLN 5 HG1 GLN 5 31.731 -10.151 0.003 57 HE21 GLN 5 HE21 GLN 5 32.336 -8.477 -2.189 58 HE22 GLN 5 HE22 GLN 5 32.113 -9.345 -3.631 59 H ARG 6 HN ARG 6 31.076 -8.665 1.496 60 HA ARG 6 HA ARG 6 33.077 -9.667 2.767 61 HB2 ARG 6 HB2 ARG 6 31.684 -7.429 4.222 62 HB3 ARG 6 HB1 ARG 6 33.416 -7.712 4.051 63 HG2 ARG 6 HG2 ARG 6 31.489 -6.943 1.839 64 HG3 ARG 6 HG1 ARG 6 32.759 -5.930 2.529 65 HD2 ARG 6 HD2 ARG 6 33.050 -8.385 0.806 66 HD3 ARG 6 HD1 ARG 6 33.728 -6.781 0.553 67 HE ARG 6 HE ARG 6 34.830 -8.878 2.220 68 HH11 ARG 6 HH21 ARG 6 34.637 -5.486 1.560 69 HH12 ARG 6 HH22 ARG 6 36.167 -5.118 2.282 70 HH21 ARG 6 HH11 ARG 6 36.838 -8.402 3.168 71 HH22 ARG 6 HH12 ARG 6 37.413 -6.769 3.192 72 HA PRO 7 HA PRO 7 30.881 -11.852 6.165 73 HB2 PRO 7 HB2 PRO 7 32.028 -14.284 5.842 74 HB3 PRO 7 HB1 PRO 7 30.661 -13.741 4.851 75 HG2 PRO 7 HG2 PRO 7 33.527 -13.960 4.159 76 HG3 PRO 7 HG1 PRO 7 32.096 -14.143 3.134 77 HD2 PRO 7 HD2 PRO 7 33.742 -11.849 3.310 78 HD3 PRO 7 HD1 PRO 7 32.154 -11.947 2.522 79 H ARG 8 HN ARG 8 31.712 -12.846 8.137 80 HA ARG 8 HA ARG 8 33.412 -11.657 9.695 81 HB2 ARG 8 HB2 ARG 8 33.756 -14.639 9.463 82 HB3 ARG 8 HB1 ARG 8 33.826 -13.636 10.912 83 HG2 ARG 8 HG2 ARG 8 31.662 -14.310 11.175 84 HG3 ARG 8 HG1 ARG 8 31.330 -13.028 10.010 85 HD2 ARG 8 HD2 ARG 8 31.735 -14.806 8.197 86 HD3 ARG 8 HD1 ARG 8 31.616 -15.989 9.495 87 HE ARG 8 HE ARG 8 29.439 -14.575 8.288 88 HH11 ARG 8 HH21 ARG 8 30.648 -15.891 11.251 89 HH12 ARG 8 HH22 ARG 8 29.079 -16.155 11.934 90 HH21 ARG 8 HH11 ARG 8 27.378 -14.920 9.177 91 HH22 ARG 8 HH12 ARG 8 27.227 -15.606 10.760 92 H LEU 9 HN LEU 9 34.708 -14.241 7.611 93 HA LEU 9 HA LEU 9 37.259 -14.448 7.876 94 HB2 LEU 9 HB2 LEU 9 36.352 -13.465 5.177 95 HB3 LEU 9 HB1 LEU 9 37.608 -14.646 5.545 96 HG LEU 9 HG LEU 9 34.626 -14.986 5.967 97 HD11 LEU 9 HD11 LEU 9 36.389 -16.799 4.359 98 HD12 LEU 9 HD12 LEU 9 35.874 -15.269 3.650 99 HD13 LEU 9 HD13 LEU 9 34.671 -16.453 4.166 100 HD21 LEU 9 HD21 LEU 9 35.446 -17.375 6.576 101 HD22 LEU 9 HD22 LEU 9 35.609 -16.114 7.797 102 HD23 LEU 9 HD23 LEU 9 37.011 -16.611 6.850 103 H SER 10 HN SER 10 39.065 -13.344 8.103 104 HA SER 10 HA SER 10 39.653 -10.963 8.861 105 HB2 SER 10 HB2 SER 10 41.183 -12.791 7.722 106 HB3 SER 10 HB1 SER 10 41.176 -11.637 6.393 107 HG SER 10 HG SER 10 41.586 -10.675 8.985 108 H HIS 11 HN HIS 11 39.522 -11.351 5.326 109 HA HIS 11 HA HIS 11 39.727 -9.047 4.172 110 HB2 HIS 11 HB2 HIS 11 37.057 -10.372 3.766 111 HB3 HIS 11 HB1 HIS 11 38.087 -9.574 2.576 112 HD2 HIS 11 HD2 HIS 11 39.492 -11.424 1.105 113 HE1 HIS 11 HE1 HIS 11 39.652 -14.511 3.980 114 HE2 HIS 11 HE2 HIS 11 40.293 -13.857 1.611 115 H LYS 12 HN LYS 12 39.399 -7.041 4.833 116 HA LYS 12 HA LYS 12 38.138 -5.773 6.689 117 HB2 LYS 12 HB2 LYS 12 38.481 -5.104 3.866 118 HB3 LYS 12 HB1 LYS 12 37.165 -4.215 4.633 119 HG2 LYS 12 HG2 LYS 12 39.910 -4.463 5.882 120 HG3 LYS 12 HG1 LYS 12 39.471 -3.138 4.805 121 HD2 LYS 12 HD2 LYS 12 38.331 -2.082 6.439 122 HD3 LYS 12 HD1 LYS 12 37.440 -3.547 6.849 123 HE2 LYS 12 HE2 LYS 12 39.213 -4.322 8.280 124 HE3 LYS 12 HE1 LYS 12 40.298 -3.051 7.717 125 HZ1 LYS 12 HZ1 LYS 12 39.302 -1.504 8.993 126 HZ2 LYS 12 HZ2 LYS 12 38.868 -2.851 9.932 127 HZ3 LYS 12 HZ3 LYS 12 37.756 -2.185 8.834 128 H GLY 13 HN GLY 13 36.404 -6.909 7.615 129 HA2 GLY 13 HA2 GLY 13 33.819 -6.036 6.913 130 HA3 GLY 13 HA1 GLY 13 34.041 -7.676 6.310 131 HA PRO 14 HA PRO 14 31.810 -7.444 6.955 132 HB2 PRO 14 HB2 PRO 14 29.592 -7.202 8.490 133 HB3 PRO 14 HB1 PRO 14 30.322 -8.776 8.119 134 HG2 PRO 14 HG2 PRO 14 30.453 -7.169 10.609 135 HG3 PRO 14 HG1 PRO 14 30.397 -8.926 10.396 136 HD2 PRO 14 HD2 PRO 14 32.710 -7.447 10.926 137 HD3 PRO 14 HD1 PRO 14 32.677 -9.094 10.262 138 H MET 15 HN MET 15 32.173 -5.547 9.897 139 HA MET 15 HA MET 15 31.040 -3.190 8.562 140 HB2 MET 15 HB2 MET 15 31.259 -4.049 11.370 141 HB3 MET 15 HB1 MET 15 31.574 -2.335 11.086 142 HG2 MET 15 HG2 MET 15 29.173 -3.747 9.919 143 HG3 MET 15 HG1 MET 15 29.134 -2.976 11.504 144 HE1 MET 15 HE1 MET 15 27.426 -0.602 10.963 145 HE2 MET 15 HE2 MET 15 27.164 -2.204 10.277 146 HE3 MET 15 HE3 MET 15 27.074 -0.784 9.238 147 HA PRO 16 HA PRO 16 33.378 -4.880 10.924 148 HB2 PRO 16 HB2 PRO 16 35.664 -4.725 12.307 149 HB3 PRO 16 HB1 PRO 16 35.630 -5.329 10.639 150 HG2 PRO 16 HG2 PRO 16 36.564 -2.727 11.686 151 HG3 PRO 16 HG1 PRO 16 37.128 -3.655 10.289 152 HD2 PRO 16 HD2 PRO 16 35.341 -1.443 10.243 153 HD3 PRO 16 HD1 PRO 16 35.744 -2.514 8.885 154 H PHE 17 HN PHE 17 32.846 -5.109 13.113 155 HA PHE 17 HA PHE 17 32.567 -4.451 15.354 156 HB2 PHE 17 HB2 PHE 17 34.211 -2.499 14.819 157 HB3 PHE 17 HB1 PHE 17 32.734 -1.547 14.629 158 HD1 PHE 17 HD1 PHE 17 34.268 -4.044 16.975 159 HD2 PHE 17 HD2 PHE 17 31.799 -0.557 16.527 160 HE1 PHE 17 HE1 PHE 17 34.069 -3.867 19.441 161 HE2 PHE 17 HE2 PHE 17 31.601 -0.380 18.991 162 HZ PHE 17 HZ PHE 17 32.735 -2.035 20.449 Start of MODEL 36 1 H1 LYS 1 HT1 LYS 1 41.954 -3.960 -5.604 2 H2 LYS 1 HT2 LYS 1 41.146 -4.802 -6.840 3 H3 LYS 1 HT3 LYS 1 40.774 -3.172 -6.533 4 HA LYS 1 HA LYS 1 42.542 -2.387 -7.652 5 HB2 LYS 1 HB2 LYS 1 43.974 -3.747 -5.915 6 HB3 LYS 1 HB1 LYS 1 44.165 -4.882 -7.251 7 HG2 LYS 1 HG2 LYS 1 44.853 -2.865 -8.672 8 HG3 LYS 1 HG1 LYS 1 44.978 -1.972 -7.155 9 HD2 LYS 1 HD2 LYS 1 46.532 -3.765 -6.313 10 HD3 LYS 1 HD1 LYS 1 46.511 -4.468 -7.930 11 HE2 LYS 1 HE2 LYS 1 48.414 -3.088 -7.983 12 HE3 LYS 1 HE1 LYS 1 47.173 -2.080 -8.728 13 HZ1 LYS 1 HZ1 LYS 1 48.685 -1.517 -6.469 14 HZ2 LYS 1 HZ2 LYS 1 47.094 -1.768 -5.930 15 HZ3 LYS 1 HZ3 LYS 1 47.417 -0.600 -7.120 16 H PHE 2 HN PHE 2 40.698 -5.010 -8.106 17 HA PHE 2 HA PHE 2 39.929 -5.184 -10.506 18 HB2 PHE 2 HB2 PHE 2 41.967 -4.723 -11.678 19 HB3 PHE 2 HB1 PHE 2 42.841 -5.967 -10.780 20 HD1 PHE 2 HD2 PHE 2 39.623 -5.800 -12.724 21 HD2 PHE 2 HD1 PHE 2 43.328 -7.862 -12.026 22 HE1 PHE 2 HE2 PHE 2 39.011 -7.483 -14.436 23 HE2 PHE 2 HE1 PHE 2 42.715 -9.543 -13.740 24 HZ PHE 2 HZ PHE 2 40.556 -9.354 -14.946 25 H ARG 3 HN ARG 3 42.267 -7.378 -8.961 26 HA ARG 3 HA ARG 3 40.862 -9.186 -7.682 27 HB2 ARG 3 HB2 ARG 3 39.176 -9.701 -9.201 28 HB3 ARG 3 HB1 ARG 3 40.237 -9.575 -10.598 29 HG2 ARG 3 HG2 ARG 3 40.655 -11.738 -8.528 30 HG3 ARG 3 HG1 ARG 3 39.453 -11.940 -9.792 31 HD2 ARG 3 HD2 ARG 3 41.077 -12.645 -11.175 32 HD3 ARG 3 HD1 ARG 3 41.821 -11.055 -11.093 33 HE ARG 3 HE ARG 3 43.483 -12.027 -9.836 34 HH11 ARG 3 HH21 ARG 3 40.520 -13.769 -9.433 35 HH12 ARG 3 HH22 ARG 3 41.220 -14.998 -8.430 36 HH21 ARG 3 HH11 ARG 3 44.409 -13.641 -8.536 37 HH22 ARG 3 HH12 ARG 3 43.421 -14.925 -7.922 38 H ARG 4 HN ARG 4 43.162 -8.800 -10.261 39 HA ARG 4 HA ARG 4 44.665 -10.895 -10.626 40 HB2 ARG 4 HB2 ARG 4 45.366 -8.537 -11.082 41 HB3 ARG 4 HB1 ARG 4 45.935 -8.442 -9.418 42 HG2 ARG 4 HG2 ARG 4 47.003 -10.840 -10.437 43 HG3 ARG 4 HG1 ARG 4 47.225 -9.642 -11.713 44 HD2 ARG 4 HD2 ARG 4 48.258 -8.102 -10.078 45 HD3 ARG 4 HD1 ARG 4 48.062 -9.316 -8.818 46 HE ARG 4 HE ARG 4 49.470 -10.561 -10.856 47 HH11 ARG 4 HH21 ARG 4 49.818 -7.799 -8.802 48 HH12 ARG 4 HH22 ARG 4 51.548 -7.863 -8.777 49 HH21 ARG 4 HH11 ARG 4 51.740 -10.651 -10.829 50 HH22 ARG 4 HH12 ARG 4 52.636 -9.477 -9.924 51 H GLN 5 HN GLN 5 45.724 -9.123 -7.774 52 HA GLN 5 HA GLN 5 46.317 -11.702 -6.492 53 HB2 GLN 5 HB2 GLN 5 47.530 -9.019 -6.536 54 HB3 GLN 5 HB1 GLN 5 47.573 -9.849 -4.977 55 HG2 GLN 5 HG2 GLN 5 48.379 -11.245 -7.525 56 HG3 GLN 5 HG1 GLN 5 49.531 -10.261 -6.624 57 HE21 GLN 5 HE21 GLN 5 47.022 -12.039 -4.890 58 HE22 GLN 5 HE22 GLN 5 48.060 -13.205 -4.225 59 H ARG 6 HN ARG 6 46.371 -11.306 -3.948 60 HA ARG 6 HA ARG 6 44.165 -11.623 -2.651 61 HB2 ARG 6 HB2 ARG 6 46.426 -9.825 -1.985 62 HB3 ARG 6 HB1 ARG 6 44.987 -9.709 -0.970 63 HG2 ARG 6 HG2 ARG 6 45.059 -12.121 -0.542 64 HG3 ARG 6 HG1 ARG 6 46.454 -12.285 -1.609 65 HD2 ARG 6 HD2 ARG 6 47.020 -12.162 0.855 66 HD3 ARG 6 HD1 ARG 6 47.828 -10.962 -0.148 67 HE ARG 6 HE ARG 6 46.701 -9.332 1.044 68 HH11 ARG 6 HH21 ARG 6 45.065 -12.370 1.293 69 HH12 ARG 6 HH22 ARG 6 43.864 -11.790 2.399 70 HH21 ARG 6 HH11 ARG 6 45.127 -8.562 2.490 71 HH22 ARG 6 HH12 ARG 6 43.900 -9.634 3.077 72 HA PRO 7 HA PRO 7 41.783 -8.094 -4.477 73 HB2 PRO 7 HB2 PRO 7 39.449 -9.810 -3.982 74 HB3 PRO 7 HB1 PRO 7 40.029 -9.114 -5.499 75 HG2 PRO 7 HG2 PRO 7 40.166 -11.757 -4.858 76 HG3 PRO 7 HG1 PRO 7 41.224 -10.951 -6.026 77 HD2 PRO 7 HD2 PRO 7 41.818 -11.862 -3.259 78 HD3 PRO 7 HD1 PRO 7 42.913 -11.672 -4.645 79 H ARG 8 HN ARG 8 42.317 -6.919 -2.563 80 HA ARG 8 HA ARG 8 41.800 -6.946 -0.018 81 HB2 ARG 8 HB2 ARG 8 40.758 -4.665 -1.706 82 HB3 ARG 8 HB1 ARG 8 41.226 -4.583 -0.007 83 HG2 ARG 8 HG2 ARG 8 43.269 -3.994 -0.796 84 HG3 ARG 8 HG1 ARG 8 43.456 -5.711 -1.157 85 HD2 ARG 8 HD2 ARG 8 42.425 -5.278 -3.409 86 HD3 ARG 8 HD1 ARG 8 42.455 -3.557 -3.039 87 HE ARG 8 HE ARG 8 44.703 -5.181 -3.814 88 HH11 ARG 8 HH21 ARG 8 43.646 -2.421 -2.014 89 HH12 ARG 8 HH22 ARG 8 45.178 -1.615 -2.086 90 HH21 ARG 8 HH11 ARG 8 46.716 -4.133 -3.908 91 HH22 ARG 8 HH12 ARG 8 46.915 -2.584 -3.159 92 H LEU 9 HN LEU 9 40.158 -8.616 0.269 93 HA LEU 9 HA LEU 9 37.654 -8.994 -0.243 94 HB2 LEU 9 HB2 LEU 9 39.003 -8.882 2.389 95 HB3 LEU 9 HB1 LEU 9 37.242 -8.985 2.407 96 HG LEU 9 HG LEU 9 37.322 -10.968 0.953 97 HD11 LEU 9 HD11 LEU 9 39.225 -10.716 -0.406 98 HD12 LEU 9 HD12 LEU 9 39.717 -11.987 0.712 99 HD13 LEU 9 HD13 LEU 9 40.266 -10.332 0.966 100 HD21 LEU 9 HD21 LEU 9 39.193 -12.096 2.758 101 HD22 LEU 9 HD22 LEU 9 37.435 -12.087 2.903 102 HD23 LEU 9 HD23 LEU 9 38.386 -10.791 3.627 103 H SER 10 HN SER 10 36.623 -7.239 -1.195 104 HA SER 10 HA SER 10 36.092 -4.757 -0.817 105 HB2 SER 10 HB2 SER 10 34.630 -6.431 -2.079 106 HB3 SER 10 HB1 SER 10 33.684 -6.546 -0.597 107 HG SER 10 HG SER 10 33.481 -4.732 -2.460 108 H HIS 11 HN HIS 11 36.890 -4.212 1.304 109 HA HIS 11 HA HIS 11 36.314 -4.622 3.792 110 HB2 HIS 11 HB2 HIS 11 36.526 -2.133 2.284 111 HB3 HIS 11 HB1 HIS 11 35.637 -1.952 3.795 112 HD2 HIS 11 HD2 HIS 11 37.585 -1.033 5.536 113 HE1 HIS 11 HE1 HIS 11 40.582 -3.856 4.599 114 HE2 HIS 11 HE2 HIS 11 39.971 -1.918 6.123 115 H LYS 12 HN LYS 12 33.931 -2.953 1.754 116 HA LYS 12 HA LYS 12 31.835 -2.243 3.073 117 HB2 LYS 12 HB2 LYS 12 31.896 -4.197 0.805 118 HB3 LYS 12 HB1 LYS 12 30.353 -3.731 1.521 119 HG2 LYS 12 HG2 LYS 12 32.307 -1.573 0.827 120 HG3 LYS 12 HG1 LYS 12 31.390 -2.328 -0.476 121 HD2 LYS 12 HD2 LYS 12 29.361 -1.534 0.302 122 HD3 LYS 12 HD1 LYS 12 29.909 -1.470 1.977 123 HE2 LYS 12 HE2 LYS 12 30.994 0.571 1.687 124 HE3 LYS 12 HE1 LYS 12 31.184 0.338 -0.051 125 HZ1 LYS 12 HZ1 LYS 12 28.946 1.409 1.439 126 HZ2 LYS 12 HZ2 LYS 12 28.526 0.331 0.194 127 HZ3 LYS 12 HZ3 LYS 12 29.440 1.721 -0.152 128 H GLY 13 HN GLY 13 31.905 -3.031 5.240 129 HA2 GLY 13 HA2 GLY 13 31.253 -4.368 6.992 130 HA3 GLY 13 HA1 GLY 13 29.984 -4.928 5.908 131 HA PRO 14 HA PRO 14 29.846 -6.186 7.878 132 HB2 PRO 14 HB2 PRO 14 30.438 -7.962 9.839 133 HB3 PRO 14 HB1 PRO 14 29.548 -8.423 8.375 134 HG2 PRO 14 HG2 PRO 14 32.392 -8.887 9.084 135 HG3 PRO 14 HG1 PRO 14 31.265 -9.919 8.189 136 HD2 PRO 14 HD2 PRO 14 33.219 -8.306 7.021 137 HD3 PRO 14 HD1 PRO 14 31.790 -8.945 6.181 138 H MET 15 HN MET 15 33.180 -5.879 7.974 139 HA MET 15 HA MET 15 33.205 -4.659 10.649 140 HB2 MET 15 HB2 MET 15 35.792 -4.519 9.669 141 HB3 MET 15 HB1 MET 15 35.167 -5.763 10.751 142 HG2 MET 15 HG2 MET 15 34.564 -7.168 8.839 143 HG3 MET 15 HG1 MET 15 35.092 -5.908 7.721 144 HE1 MET 15 HE1 MET 15 38.770 -5.960 7.602 145 HE2 MET 15 HE2 MET 15 37.549 -4.778 8.068 146 HE3 MET 15 HE3 MET 15 37.256 -5.842 6.696 147 HA PRO 16 HA PRO 16 34.953 -3.377 11.535 148 HB2 PRO 16 HB2 PRO 16 34.963 -0.974 12.777 149 HB3 PRO 16 HB1 PRO 16 36.216 -1.437 11.608 150 HG2 PRO 16 HG2 PRO 16 33.880 0.362 11.265 151 HG3 PRO 16 HG1 PRO 16 35.510 0.480 10.583 152 HD2 PRO 16 HD2 PRO 16 33.273 -0.482 9.217 153 HD3 PRO 16 HD1 PRO 16 34.961 -0.789 8.757 154 H PHE 17 HN PHE 17 33.913 -3.929 13.408 155 HA PHE 17 HA PHE 17 32.310 -3.803 15.128 156 HB2 PHE 17 HB2 PHE 17 31.630 -1.498 14.124 157 HB3 PHE 17 HB1 PHE 17 30.351 -2.419 13.327 158 HD1 PHE 17 HD2 PHE 17 31.837 -1.600 16.641 159 HD2 PHE 17 HD1 PHE 17 28.461 -3.209 14.529 160 HE1 PHE 17 HE2 PHE 17 30.527 -1.614 18.747 161 HE2 PHE 17 HE1 PHE 17 27.150 -3.223 16.635 162 HZ PHE 17 HZ PHE 17 28.184 -2.426 18.743 Start of MODEL 37 1 H1 LYS 1 HT1 LYS 1 25.633 -24.161 -2.476 2 H2 LYS 1 HT2 LYS 1 24.897 -22.843 -1.696 3 H3 LYS 1 HT3 LYS 1 24.291 -24.414 -1.470 4 HA LYS 1 HA LYS 1 25.637 -23.541 0.422 5 HB2 LYS 1 HB2 LYS 1 25.259 -25.952 0.078 6 HB3 LYS 1 HB1 LYS 1 26.637 -26.015 -1.020 7 HG2 LYS 1 HG2 LYS 1 28.119 -26.082 0.685 8 HG3 LYS 1 HG1 LYS 1 27.307 -24.768 1.538 9 HD2 LYS 1 HD2 LYS 1 25.611 -26.345 2.377 10 HD3 LYS 1 HD1 LYS 1 26.403 -27.664 1.511 11 HE2 LYS 1 HE2 LYS 1 28.291 -26.182 3.160 12 HE3 LYS 1 HE1 LYS 1 26.963 -26.833 4.119 13 HZ1 LYS 1 HZ1 LYS 1 28.028 -28.647 2.140 14 HZ2 LYS 1 HZ2 LYS 1 27.624 -28.926 3.767 15 HZ3 LYS 1 HZ3 LYS 1 29.123 -28.233 3.367 16 H PHE 2 HN PHE 2 26.541 -21.744 -1.431 17 HA PHE 2 HA PHE 2 29.415 -22.227 -1.780 18 HB2 PHE 2 HB2 PHE 2 29.410 -20.408 -3.300 19 HB3 PHE 2 HB1 PHE 2 27.915 -21.285 -3.628 20 HD1 PHE 2 HD2 PHE 2 25.764 -20.485 -2.482 21 HD2 PHE 2 HD1 PHE 2 29.357 -18.138 -2.649 22 HE1 PHE 2 HE2 PHE 2 24.451 -18.442 -1.982 23 HE2 PHE 2 HE1 PHE 2 28.044 -16.094 -2.149 24 HZ PHE 2 HZ PHE 2 25.592 -16.245 -1.815 25 H ARG 3 HN ARG 3 27.510 -21.186 0.618 26 HA ARG 3 HA ARG 3 28.212 -20.272 2.659 27 HB2 ARG 3 HB2 ARG 3 30.616 -20.315 1.572 28 HB3 ARG 3 HB1 ARG 3 30.321 -18.590 1.360 29 HG2 ARG 3 HG2 ARG 3 30.105 -20.097 3.988 30 HG3 ARG 3 HG1 ARG 3 31.464 -19.086 3.505 31 HD2 ARG 3 HD2 ARG 3 30.244 -17.569 4.741 32 HD3 ARG 3 HD1 ARG 3 29.579 -17.267 3.142 33 HE ARG 3 HE ARG 3 27.863 -19.100 3.999 34 HH11 ARG 3 HH21 ARG 3 29.297 -16.435 5.681 35 HH12 ARG 3 HH22 ARG 3 27.961 -16.225 6.761 36 HH21 ARG 3 HH11 ARG 3 26.112 -18.827 5.414 37 HH22 ARG 3 HH12 ARG 3 26.158 -17.576 6.609 38 H ARG 4 HN ARG 4 26.140 -19.295 2.427 39 HA ARG 4 HA ARG 4 26.064 -16.608 1.245 40 HB2 ARG 4 HB2 ARG 4 24.295 -18.543 0.933 41 HB3 ARG 4 HB1 ARG 4 23.675 -17.924 2.464 42 HG2 ARG 4 HG2 ARG 4 23.817 -15.591 1.340 43 HG3 ARG 4 HG1 ARG 4 23.930 -16.489 -0.175 44 HD2 ARG 4 HD2 ARG 4 21.838 -17.767 1.014 45 HD3 ARG 4 HD1 ARG 4 21.623 -16.135 1.642 46 HE ARG 4 HE ARG 4 21.085 -16.983 -1.016 47 HH11 ARG 4 HH21 ARG 4 22.455 -14.399 0.833 48 HH12 ARG 4 HH22 ARG 4 22.075 -13.178 -0.334 49 HH21 ARG 4 HH11 ARG 4 20.582 -15.387 -2.551 50 HH22 ARG 4 HH12 ARG 4 21.015 -13.737 -2.250 51 H GLN 5 HN GLN 5 26.778 -15.094 2.600 52 HA GLN 5 HA GLN 5 27.294 -14.761 5.109 53 HB2 GLN 5 HB2 GLN 5 26.048 -12.510 5.105 54 HB3 GLN 5 HB1 GLN 5 27.258 -12.785 3.852 55 HG2 GLN 5 HG2 GLN 5 25.710 -12.816 2.188 56 HG3 GLN 5 HG1 GLN 5 24.549 -13.721 3.157 57 HE21 GLN 5 HE21 GLN 5 22.953 -12.528 4.332 58 HE22 GLN 5 HE22 GLN 5 22.808 -10.839 4.229 59 H ARG 6 HN ARG 6 26.501 -14.986 7.098 60 HA ARG 6 HA ARG 6 24.627 -16.439 8.092 61 HB2 ARG 6 HB2 ARG 6 24.636 -13.629 9.147 62 HB3 ARG 6 HB1 ARG 6 24.508 -15.146 10.039 63 HG2 ARG 6 HG2 ARG 6 26.738 -14.799 10.406 64 HG3 ARG 6 HG1 ARG 6 26.894 -15.525 8.806 65 HD2 ARG 6 HD2 ARG 6 26.594 -13.115 7.908 66 HD3 ARG 6 HD1 ARG 6 26.953 -12.606 9.556 67 HE ARG 6 HE ARG 6 28.837 -13.592 7.638 68 HH11 ARG 6 HH21 ARG 6 28.002 -13.523 10.996 69 HH12 ARG 6 HH22 ARG 6 29.632 -13.727 11.548 70 HH21 ARG 6 HH11 ARG 6 30.977 -13.858 8.355 71 HH22 ARG 6 HH12 ARG 6 31.316 -13.916 10.052 72 HA PRO 7 HA PRO 7 20.615 -15.237 6.526 73 HB2 PRO 7 HB2 PRO 7 18.996 -16.365 8.429 74 HB3 PRO 7 HB1 PRO 7 19.810 -17.297 7.158 75 HG2 PRO 7 HG2 PRO 7 20.552 -16.943 10.016 76 HG3 PRO 7 HG1 PRO 7 20.659 -18.383 8.988 77 HD2 PRO 7 HD2 PRO 7 22.825 -16.819 9.588 78 HD3 PRO 7 HD1 PRO 7 22.689 -17.754 8.083 79 H ARG 8 HN ARG 8 18.356 -14.560 7.798 80 HA ARG 8 HA ARG 8 18.130 -12.017 8.264 81 HB2 ARG 8 HB2 ARG 8 17.063 -13.811 10.435 82 HB3 ARG 8 HB1 ARG 8 16.335 -12.352 9.760 83 HG2 ARG 8 HG2 ARG 8 16.698 -15.021 8.372 84 HG3 ARG 8 HG1 ARG 8 15.175 -14.250 8.816 85 HD2 ARG 8 HD2 ARG 8 15.984 -12.285 7.329 86 HD3 ARG 8 HD1 ARG 8 17.132 -13.447 6.669 87 HE ARG 8 HE ARG 8 15.374 -14.431 5.526 88 HH11 ARG 8 HH21 ARG 8 14.203 -12.493 8.141 89 HH12 ARG 8 HH22 ARG 8 12.536 -12.665 7.705 90 HH21 ARG 8 HH11 ARG 8 13.190 -14.660 4.945 91 HH22 ARG 8 HH12 ARG 8 11.963 -13.892 5.896 92 H LEU 9 HN LEU 9 19.097 -14.062 11.017 93 HA LEU 9 HA LEU 9 19.580 -12.625 13.104 94 HB2 LEU 9 HB2 LEU 9 21.328 -14.577 11.749 95 HB3 LEU 9 HB1 LEU 9 22.115 -13.581 12.974 96 HG LEU 9 HG LEU 9 20.395 -14.212 14.616 97 HD11 LEU 9 HD11 LEU 9 18.403 -14.615 13.505 98 HD12 LEU 9 HD12 LEU 9 18.955 -16.274 13.740 99 HD13 LEU 9 HD13 LEU 9 19.193 -15.478 12.185 100 HD21 LEU 9 HD21 LEU 9 21.798 -15.916 15.065 101 HD22 LEU 9 HD22 LEU 9 22.282 -16.001 13.371 102 HD23 LEU 9 HD23 LEU 9 20.887 -16.920 13.937 103 H SER 10 HN SER 10 19.853 -10.499 13.209 104 HA SER 10 HA SER 10 20.788 -8.522 11.861 105 HB2 SER 10 HB2 SER 10 20.985 -9.138 14.650 106 HB3 SER 10 HB1 SER 10 22.404 -8.220 14.147 107 HG SER 10 HG SER 10 19.663 -7.552 13.900 108 H HIS 11 HN HIS 11 23.244 -10.369 13.648 109 HA HIS 11 HA HIS 11 25.597 -9.502 13.046 110 HB2 HIS 11 HB2 HIS 11 24.910 -12.336 12.265 111 HB3 HIS 11 HB1 HIS 11 26.499 -11.718 12.721 112 HD2 HIS 11 HD2 HIS 11 26.963 -12.357 15.359 113 HE1 HIS 11 HE1 HIS 11 23.009 -11.994 16.793 114 HE2 HIS 11 HE2 HIS 11 25.407 -12.514 17.450 115 H LYS 12 HN LYS 12 26.834 -8.868 11.482 116 HA LYS 12 HA LYS 12 27.621 -9.556 9.133 117 HB2 LYS 12 HB2 LYS 12 25.517 -10.169 8.167 118 HB3 LYS 12 HB1 LYS 12 24.766 -8.649 8.657 119 HG2 LYS 12 HG2 LYS 12 25.395 -8.800 6.211 120 HG3 LYS 12 HG1 LYS 12 26.094 -7.418 7.045 121 HD2 LYS 12 HD2 LYS 12 28.237 -8.413 7.140 122 HD3 LYS 12 HD1 LYS 12 27.593 -10.027 6.833 123 HE2 LYS 12 HE2 LYS 12 27.124 -7.940 4.757 124 HE3 LYS 12 HE1 LYS 12 28.756 -8.589 4.903 125 HZ1 LYS 12 HZ1 LYS 12 28.129 -10.535 4.054 126 HZ2 LYS 12 HZ2 LYS 12 26.720 -9.740 3.534 127 HZ3 LYS 12 HZ3 LYS 12 26.720 -10.609 4.994 128 H GLY 13 HN GLY 13 29.118 -8.092 9.836 129 HA2 GLY 13 HA2 GLY 13 28.589 -5.342 10.321 130 HA3 GLY 13 HA1 GLY 13 30.175 -6.053 10.048 131 HA PRO 14 HA PRO 14 30.521 -7.722 8.296 132 HB2 PRO 14 HB2 PRO 14 32.452 -7.829 6.400 133 HB3 PRO 14 HB1 PRO 14 30.766 -8.260 6.062 134 HG2 PRO 14 HG2 PRO 14 32.261 -5.792 5.379 135 HG3 PRO 14 HG1 PRO 14 31.000 -6.639 4.472 136 HD2 PRO 14 HD2 PRO 14 30.596 -4.347 6.021 137 HD3 PRO 14 HD1 PRO 14 29.321 -5.465 5.494 138 H MET 15 HN MET 15 31.418 -4.637 8.670 139 HA MET 15 HA MET 15 32.999 -4.507 10.707 140 HB2 MET 15 HB2 MET 15 34.717 -5.641 8.511 141 HB3 MET 15 HB1 MET 15 35.435 -4.487 9.615 142 HG2 MET 15 HG2 MET 15 35.403 -5.925 11.382 143 HG3 MET 15 HG1 MET 15 33.853 -6.628 10.924 144 HE1 MET 15 HE1 MET 15 35.471 -8.312 12.139 145 HE2 MET 15 HE2 MET 15 37.155 -8.073 11.680 146 HE3 MET 15 HE3 MET 15 36.328 -9.559 11.222 147 HA PRO 16 HA PRO 16 34.841 -3.344 11.523 148 HB2 PRO 16 HB2 PRO 16 35.044 -1.016 12.879 149 HB3 PRO 16 HB1 PRO 16 36.181 -1.461 11.591 150 HG2 PRO 16 HG2 PRO 16 33.897 0.434 11.526 151 HG3 PRO 16 HG1 PRO 16 35.475 0.535 10.730 152 HD2 PRO 16 HD2 PRO 16 33.116 -0.266 9.482 153 HD3 PRO 16 HD1 PRO 16 34.752 -0.627 8.891 154 H PHE 17 HN PHE 17 34.040 -3.790 13.577 155 HA PHE 17 HA PHE 17 32.580 -3.643 15.415 156 HB2 PHE 17 HB2 PHE 17 31.767 -1.393 14.370 157 HB3 PHE 17 HB1 PHE 17 30.436 -2.375 13.751 158 HD1 PHE 17 HD2 PHE 17 32.363 -1.809 16.921 159 HD2 PHE 17 HD1 PHE 17 28.565 -2.688 15.117 160 HE1 PHE 17 HE2 PHE 17 31.284 -1.733 19.154 161 HE2 PHE 17 HE1 PHE 17 27.487 -2.611 17.347 162 HZ PHE 17 HZ PHE 17 28.846 -2.134 19.366 Start of MODEL 38 1 H1 LYS 1 HT1 LYS 1 20.538 3.983 39.503 2 H2 LYS 1 HT2 LYS 1 20.799 5.414 40.380 3 H3 LYS 1 HT3 LYS 1 22.117 4.450 39.911 4 HA LYS 1 HA LYS 1 20.296 5.660 37.923 5 HB2 LYS 1 HB2 LYS 1 21.635 7.603 37.817 6 HB3 LYS 1 HB1 LYS 1 21.421 7.338 39.548 7 HG2 LYS 1 HG2 LYS 1 23.612 5.946 39.379 8 HG3 LYS 1 HG1 LYS 1 23.847 6.789 37.847 9 HD2 LYS 1 HD2 LYS 1 23.435 8.108 40.548 10 HD3 LYS 1 HD1 LYS 1 24.964 8.001 39.674 11 HE2 LYS 1 HE2 LYS 1 22.474 9.522 38.872 12 HE3 LYS 1 HE1 LYS 1 24.083 10.171 39.190 13 HZ1 LYS 1 HZ1 LYS 1 24.665 8.458 37.273 14 HZ2 LYS 1 HZ2 LYS 1 24.199 10.060 36.952 15 HZ3 LYS 1 HZ3 LYS 1 23.064 8.801 36.829 16 H PHE 2 HN PHE 2 21.296 5.730 35.858 17 HA PHE 2 HA PHE 2 23.097 5.237 34.331 18 HB2 PHE 2 HB2 PHE 2 24.538 4.285 36.173 19 HB3 PHE 2 HB1 PHE 2 23.657 2.766 35.976 20 HD1 PHE 2 HD1 PHE 2 25.493 5.352 33.984 21 HD2 PHE 2 HD2 PHE 2 24.403 1.216 34.386 22 HE1 PHE 2 HE1 PHE 2 26.952 4.780 32.062 23 HE2 PHE 2 HE2 PHE 2 25.862 0.645 32.464 24 HZ PHE 2 HZ PHE 2 27.137 2.427 31.302 25 H ARG 3 HN ARG 3 22.028 2.104 35.596 26 HA ARG 3 HA ARG 3 20.302 0.706 34.858 27 HB2 ARG 3 HB2 ARG 3 19.379 2.917 33.713 28 HB3 ARG 3 HB1 ARG 3 19.975 2.120 32.257 29 HG2 ARG 3 HG2 ARG 3 18.045 0.947 34.282 30 HG3 ARG 3 HG1 ARG 3 17.627 1.531 32.674 31 HD2 ARG 3 HD2 ARG 3 19.368 -0.844 33.366 32 HD3 ARG 3 HD1 ARG 3 17.818 -0.857 32.536 33 HE ARG 3 HE ARG 3 19.941 0.649 31.219 34 HH11 ARG 3 HH21 ARG 3 18.197 -2.319 31.578 35 HH12 ARG 3 HH22 ARG 3 18.591 -2.900 29.996 36 HH21 ARG 3 HH11 ARG 3 20.453 -0.105 29.140 37 HH22 ARG 3 HH12 ARG 3 19.868 -1.649 28.616 38 H ARG 4 HN ARG 4 21.778 -0.934 34.654 39 HA ARG 4 HA ARG 4 23.894 -1.510 33.233 40 HB2 ARG 4 HB2 ARG 4 22.602 -3.193 34.506 41 HB3 ARG 4 HB1 ARG 4 21.487 -3.337 33.147 42 HG2 ARG 4 HG2 ARG 4 22.880 -4.771 32.119 43 HG3 ARG 4 HG1 ARG 4 24.178 -3.578 32.167 44 HD2 ARG 4 HD2 ARG 4 24.755 -5.707 33.350 45 HD3 ARG 4 HD1 ARG 4 24.829 -4.289 34.390 46 HE ARG 4 HE ARG 4 22.272 -5.248 34.715 47 HH11 ARG 4 HH21 ARG 4 25.481 -6.515 34.983 48 HH12 ARG 4 HH22 ARG 4 25.077 -7.653 36.226 49 HH21 ARG 4 HH11 ARG 4 21.734 -6.737 36.344 50 HH22 ARG 4 HH12 ARG 4 22.955 -7.778 36.996 51 H GLN 5 HN GLN 5 24.272 -0.395 31.332 52 HA GLN 5 HA GLN 5 22.468 -0.900 29.060 53 HB2 GLN 5 HB2 GLN 5 23.496 0.996 27.997 54 HB3 GLN 5 HB1 GLN 5 23.100 1.462 29.651 55 HG2 GLN 5 HG2 GLN 5 25.282 2.199 29.584 56 HG3 GLN 5 HG1 GLN 5 25.566 0.537 30.102 57 HE21 GLN 5 HE21 GLN 5 26.900 -0.717 28.770 58 HE22 GLN 5 HE22 GLN 5 27.355 -0.288 27.192 59 H ARG 6 HN ARG 6 23.760 -0.891 26.914 60 HA ARG 6 HA ARG 6 26.135 -1.595 26.148 61 HB2 ARG 6 HB2 ARG 6 26.478 -4.050 26.347 62 HB3 ARG 6 HB1 ARG 6 26.565 -3.248 27.902 63 HG2 ARG 6 HG2 ARG 6 23.895 -3.853 27.790 64 HG3 ARG 6 HG1 ARG 6 24.571 -5.179 26.857 65 HD2 ARG 6 HD2 ARG 6 26.279 -5.356 28.840 66 HD3 ARG 6 HD1 ARG 6 25.045 -4.476 29.736 67 HE ARG 6 HE ARG 6 23.717 -6.561 28.488 68 HH11 ARG 6 HH21 ARG 6 26.346 -6.147 30.702 69 HH12 ARG 6 HH22 ARG 6 26.077 -7.651 31.518 70 HH21 ARG 6 HH11 ARG 6 23.360 -8.536 29.553 71 HH22 ARG 6 HH12 ARG 6 24.387 -9.004 30.866 72 HA PRO 7 HA PRO 7 22.735 -2.670 23.231 73 HB2 PRO 7 HB2 PRO 7 22.848 -0.452 21.677 74 HB3 PRO 7 HB1 PRO 7 21.930 -0.506 23.193 75 HG2 PRO 7 HG2 PRO 7 24.541 0.759 22.610 76 HG3 PRO 7 HG1 PRO 7 23.267 1.255 23.733 77 HD2 PRO 7 HD2 PRO 7 25.635 -0.102 24.427 78 HD3 PRO 7 HD1 PRO 7 24.200 0.082 25.457 79 H ARG 8 HN ARG 8 24.574 -4.226 22.799 80 HA ARG 8 HA ARG 8 26.779 -4.252 21.435 81 HB2 ARG 8 HB2 ARG 8 25.954 -6.164 20.018 82 HB3 ARG 8 HB1 ARG 8 25.619 -6.316 21.744 83 HG2 ARG 8 HG2 ARG 8 23.476 -4.870 20.455 84 HG3 ARG 8 HG1 ARG 8 23.747 -6.405 19.629 85 HD2 ARG 8 HD2 ARG 8 23.274 -6.021 22.598 86 HD3 ARG 8 HD1 ARG 8 22.152 -6.737 21.444 87 HE ARG 8 HE ARG 8 24.458 -8.247 21.248 88 HH11 ARG 8 HH21 ARG 8 22.224 -7.314 23.721 89 HH12 ARG 8 HH22 ARG 8 22.452 -8.750 24.661 90 HH21 ARG 8 HH11 ARG 8 24.767 -10.130 22.479 91 HH22 ARG 8 HH12 ARG 8 23.892 -10.345 23.958 92 H LEU 9 HN LEU 9 27.167 -2.325 20.305 93 HA LEU 9 HA LEU 9 26.107 -0.826 18.486 94 HB2 LEU 9 HB2 LEU 9 28.600 -2.250 17.592 95 HB3 LEU 9 HB1 LEU 9 28.152 -0.559 17.363 96 HG LEU 9 HG LEU 9 28.904 -1.911 19.968 97 HD11 LEU 9 HD11 LEU 9 30.443 -0.660 17.995 98 HD12 LEU 9 HD12 LEU 9 30.942 -0.991 19.654 99 HD13 LEU 9 HD13 LEU 9 30.239 0.573 19.239 100 HD21 LEU 9 HD21 LEU 9 27.659 0.776 19.374 101 HD22 LEU 9 HD22 LEU 9 28.627 0.514 20.824 102 HD23 LEU 9 HD23 LEU 9 27.156 -0.423 20.564 103 H SER 10 HN SER 10 24.274 -1.666 17.499 104 HA SER 10 HA SER 10 23.448 -3.705 16.174 105 HB2 SER 10 HB2 SER 10 23.430 -0.872 15.383 106 HB3 SER 10 HB1 SER 10 23.064 -2.007 14.087 107 HG SER 10 HG SER 10 21.348 -2.740 15.201 108 H HIS 11 HN HIS 11 25.161 -5.146 15.709 109 HA HIS 11 HA HIS 11 27.364 -5.250 14.361 110 HB2 HIS 11 HB2 HIS 11 24.943 -6.936 14.059 111 HB3 HIS 11 HB1 HIS 11 26.224 -7.162 12.867 112 HD2 HIS 11 HD2 HIS 11 26.908 -9.660 14.172 113 HE1 HIS 11 HE1 HIS 11 28.489 -7.814 17.623 114 HE2 HIS 11 HE2 HIS 11 28.295 -10.006 16.357 115 H LYS 12 HN LYS 12 28.030 -3.722 12.925 116 HA LYS 12 HA LYS 12 26.409 -3.268 10.506 117 HB2 LYS 12 HB2 LYS 12 27.740 -1.265 10.180 118 HB3 LYS 12 HB1 LYS 12 27.126 -1.285 11.833 119 HG2 LYS 12 HG2 LYS 12 29.470 -2.616 12.174 120 HG3 LYS 12 HG1 LYS 12 29.909 -1.540 10.848 121 HD2 LYS 12 HD2 LYS 12 30.386 -0.242 12.746 122 HD3 LYS 12 HD1 LYS 12 28.778 0.315 12.287 123 HE2 LYS 12 HE2 LYS 12 28.292 -0.116 14.477 124 HE3 LYS 12 HE1 LYS 12 28.123 -1.774 13.898 125 HZ1 LYS 12 HZ1 LYS 12 30.281 -0.553 15.438 126 HZ2 LYS 12 HZ2 LYS 12 30.714 -1.740 14.303 127 HZ3 LYS 12 HZ3 LYS 12 29.618 -2.110 15.547 128 H GLY 13 HN GLY 13 27.673 -5.724 10.620 129 HA2 GLY 13 HA2 GLY 13 30.209 -6.088 9.688 130 HA3 GLY 13 HA1 GLY 13 28.847 -7.066 9.148 131 HA PRO 14 HA PRO 14 30.700 -7.806 7.965 132 HB2 PRO 14 HB2 PRO 14 32.752 -7.904 6.206 133 HB3 PRO 14 HB1 PRO 14 31.096 -8.353 5.753 134 HG2 PRO 14 HG2 PRO 14 32.607 -5.865 5.173 135 HG3 PRO 14 HG1 PRO 14 31.438 -6.739 4.171 136 HD2 PRO 14 HD2 PRO 14 30.865 -4.450 5.664 137 HD3 PRO 14 HD1 PRO 14 29.656 -5.605 5.062 138 H MET 15 HN MET 15 31.445 -4.744 8.481 139 HA MET 15 HA MET 15 32.937 -4.630 10.591 140 HB2 MET 15 HB2 MET 15 34.795 -5.547 8.409 141 HB3 MET 15 HB1 MET 15 35.404 -4.402 9.585 142 HG2 MET 15 HG2 MET 15 35.410 -5.918 11.286 143 HG3 MET 15 HG1 MET 15 33.924 -6.696 10.746 144 HE1 MET 15 HE1 MET 15 37.302 -5.789 9.147 145 HE2 MET 15 HE2 MET 15 38.153 -7.330 9.071 146 HE3 MET 15 HE3 MET 15 37.789 -6.609 10.637 147 HA PRO 16 HA PRO 16 34.689 -3.411 11.528 148 HB2 PRO 16 HB2 PRO 16 34.716 -1.154 13.012 149 HB3 PRO 16 HB1 PRO 16 35.908 -1.456 11.732 150 HG2 PRO 16 HG2 PRO 16 33.506 0.291 11.708 151 HG3 PRO 16 HG1 PRO 16 35.095 0.542 10.968 152 HD2 PRO 16 HD2 PRO 16 32.833 -0.334 9.601 153 HD3 PRO 16 HD1 PRO 16 34.505 -0.560 9.046 154 H PHE 17 HN PHE 17 33.838 -4.034 13.533 155 HA PHE 17 HA PHE 17 30.955 -3.511 13.874 156 HB2 PHE 17 HB2 PHE 17 30.783 -5.710 14.250 157 HB3 PHE 17 HB1 PHE 17 32.517 -5.883 13.979 158 HD1 PHE 17 HD2 PHE 17 29.944 -5.150 16.567 159 HD2 PHE 17 HD1 PHE 17 34.025 -6.242 15.788 160 HE1 PHE 17 HE2 PHE 17 30.274 -5.635 18.977 161 HE2 PHE 17 HE1 PHE 17 34.354 -6.728 18.198 162 HZ PHE 17 HZ PHE 17 32.479 -6.424 19.792 Start of MODEL 39 1 H1 LYS 1 HT1 LYS 1 30.685 13.912 -12.252 2 H2 LYS 1 HT2 LYS 1 29.197 13.106 -12.118 3 H3 LYS 1 HT3 LYS 1 29.274 14.639 -12.846 4 HA LYS 1 HA LYS 1 29.547 13.700 -14.809 5 HB2 LYS 1 HB2 LYS 1 31.960 13.958 -14.185 6 HB3 LYS 1 HB1 LYS 1 31.942 12.301 -13.581 7 HG2 LYS 1 HG2 LYS 1 32.192 11.473 -15.664 8 HG3 LYS 1 HG1 LYS 1 30.830 12.420 -16.261 9 HD2 LYS 1 HD2 LYS 1 33.598 13.568 -15.819 10 HD3 LYS 1 HD1 LYS 1 33.035 12.952 -17.373 11 HE2 LYS 1 HE2 LYS 1 31.082 14.760 -16.222 12 HE3 LYS 1 HE1 LYS 1 32.655 15.544 -16.356 13 HZ1 LYS 1 HZ1 LYS 1 30.854 15.175 -18.377 14 HZ2 LYS 1 HZ2 LYS 1 32.032 13.984 -18.662 15 HZ3 LYS 1 HZ3 LYS 1 32.482 15.618 -18.555 16 H PHE 2 HN PHE 2 31.143 10.867 -14.326 17 HA PHE 2 HA PHE 2 29.582 9.004 -15.280 18 HB2 PHE 2 HB2 PHE 2 31.772 8.829 -13.829 19 HB3 PHE 2 HB1 PHE 2 30.639 8.318 -12.579 20 HD1 PHE 2 HD1 PHE 2 28.886 6.499 -13.278 21 HD2 PHE 2 HD2 PHE 2 32.549 7.261 -15.390 22 HE1 PHE 2 HE1 PHE 2 28.763 4.244 -14.305 23 HE2 PHE 2 HE2 PHE 2 32.426 5.006 -16.417 24 HZ PHE 2 HZ PHE 2 30.533 3.498 -15.874 25 H ARG 3 HN ARG 3 29.348 9.567 -11.774 26 HA ARG 3 HA ARG 3 27.424 9.876 -10.469 27 HB2 ARG 3 HB2 ARG 3 26.179 10.235 -12.746 28 HB3 ARG 3 HB1 ARG 3 25.680 8.557 -12.517 29 HG2 ARG 3 HG2 ARG 3 25.158 9.467 -10.049 30 HG3 ARG 3 HG1 ARG 3 24.969 10.981 -10.934 31 HD2 ARG 3 HD2 ARG 3 23.437 9.768 -12.524 32 HD3 ARG 3 HD1 ARG 3 23.516 8.376 -11.449 33 HE ARG 3 HE ARG 3 22.048 10.830 -10.992 34 HH11 ARG 3 HH21 ARG 3 23.577 8.054 -9.603 35 HH12 ARG 3 HH22 ARG 3 22.604 8.063 -8.170 36 HH21 ARG 3 HH11 ARG 3 20.763 10.844 -9.119 37 HH22 ARG 3 HH12 ARG 3 21.011 9.643 -7.896 38 H ARG 4 HN ARG 4 25.296 7.802 -10.741 39 HA ARG 4 HA ARG 4 25.081 5.417 -10.575 40 HB2 ARG 4 HB2 ARG 4 27.573 5.089 -10.887 41 HB3 ARG 4 HB1 ARG 4 27.739 5.365 -9.148 42 HG2 ARG 4 HG2 ARG 4 27.414 3.116 -9.016 43 HG3 ARG 4 HG1 ARG 4 25.712 3.541 -9.192 44 HD2 ARG 4 HD2 ARG 4 26.237 1.819 -10.813 45 HD3 ARG 4 HD1 ARG 4 25.968 3.331 -11.672 46 HE ARG 4 HE ARG 4 28.188 3.273 -12.341 47 HH11 ARG 4 HH21 ARG 4 27.656 1.172 -9.644 48 HH12 ARG 4 HH22 ARG 4 29.243 0.480 -9.694 49 HH21 ARG 4 HH11 ARG 4 30.270 2.369 -12.414 50 HH22 ARG 4 HH12 ARG 4 30.723 1.158 -11.262 51 H GLN 5 HN GLN 5 23.944 4.555 -8.889 52 HA GLN 5 HA GLN 5 23.902 6.149 -6.412 53 HB2 GLN 5 HB2 GLN 5 21.718 5.032 -6.011 54 HB3 GLN 5 HB1 GLN 5 21.746 5.929 -7.528 55 HG2 GLN 5 HG2 GLN 5 21.273 4.057 -8.676 56 HG3 GLN 5 HG1 GLN 5 22.707 3.272 -8.020 57 HE21 GLN 5 HE21 GLN 5 21.766 1.218 -7.543 58 HE22 GLN 5 HE22 GLN 5 20.516 1.016 -6.413 59 H ARG 6 HN ARG 6 22.996 4.574 -4.548 60 HA ARG 6 HA ARG 6 23.248 2.562 -3.330 61 HB2 ARG 6 HB2 ARG 6 24.203 1.490 -5.480 62 HB3 ARG 6 HB1 ARG 6 25.781 1.919 -4.813 63 HG2 ARG 6 HG2 ARG 6 25.235 0.698 -2.740 64 HG3 ARG 6 HG1 ARG 6 23.665 0.259 -3.414 65 HD2 ARG 6 HD2 ARG 6 24.934 -1.626 -3.928 66 HD3 ARG 6 HD1 ARG 6 25.088 -0.679 -5.405 67 HE ARG 6 HE ARG 6 27.168 -0.184 -3.444 68 HH11 ARG 6 HH21 ARG 6 26.078 -2.064 -6.138 69 HH12 ARG 6 HH22 ARG 6 27.670 -2.537 -6.628 70 HH21 ARG 6 HH11 ARG 6 29.258 -0.803 -4.081 71 HH22 ARG 6 HH12 ARG 6 29.471 -1.823 -5.463 72 HA PRO 7 HA PRO 7 26.067 5.709 -1.317 73 HB2 PRO 7 HB2 PRO 7 24.363 4.732 0.936 74 HB3 PRO 7 HB1 PRO 7 24.867 6.385 0.536 75 HG2 PRO 7 HG2 PRO 7 22.397 5.529 0.038 76 HG3 PRO 7 HG1 PRO 7 23.234 6.645 -1.055 77 HD2 PRO 7 HD2 PRO 7 22.655 3.742 -1.412 78 HD3 PRO 7 HD1 PRO 7 22.814 5.020 -2.638 79 H ARG 8 HN ARG 8 25.456 2.398 -1.102 80 HA ARG 8 HA ARG 8 27.193 0.792 -0.816 81 HB2 ARG 8 HB2 ARG 8 29.038 1.046 0.542 82 HB3 ARG 8 HB1 ARG 8 28.786 2.694 -0.003 83 HG2 ARG 8 HG2 ARG 8 27.256 2.794 2.203 84 HG3 ARG 8 HG1 ARG 8 28.308 1.470 2.690 85 HD2 ARG 8 HD2 ARG 8 28.997 4.332 2.175 86 HD3 ARG 8 HD1 ARG 8 29.555 3.256 3.452 87 HE ARG 8 HE ARG 8 30.576 2.207 1.104 88 HH11 ARG 8 HH21 ARG 8 30.701 5.201 2.834 89 HH12 ARG 8 HH22 ARG 8 32.291 5.611 2.283 90 HH21 ARG 8 HH11 ARG 8 32.659 2.738 0.376 91 HH22 ARG 8 HH12 ARG 8 33.400 4.217 0.891 92 H LEU 9 HN LEU 9 24.595 1.813 0.666 93 HA LEU 9 HA LEU 9 23.989 1.116 3.079 94 HB2 LEU 9 HB2 LEU 9 22.717 -0.073 0.623 95 HB3 LEU 9 HB1 LEU 9 22.053 -0.317 2.239 96 HG LEU 9 HG LEU 9 22.744 2.476 1.460 97 HD11 LEU 9 HD11 LEU 9 21.617 1.692 -0.556 98 HD12 LEU 9 HD12 LEU 9 20.512 2.716 0.360 99 HD13 LEU 9 HD13 LEU 9 20.335 0.963 0.410 100 HD21 LEU 9 HD21 LEU 9 20.758 2.945 2.822 101 HD22 LEU 9 HD22 LEU 9 21.839 1.860 3.697 102 HD23 LEU 9 HD23 LEU 9 20.393 1.222 2.914 103 H SER 10 HN SER 10 23.494 -1.752 1.166 104 HA SER 10 HA SER 10 23.625 -3.812 2.696 105 HB2 SER 10 HB2 SER 10 25.615 -4.656 0.973 106 HB3 SER 10 HB1 SER 10 23.881 -4.720 0.669 107 HG SER 10 HG SER 10 24.524 -3.500 -0.964 108 H HIS 11 HN HIS 11 24.611 -4.254 4.560 109 HA HIS 11 HA HIS 11 27.428 -3.479 4.918 110 HB2 HIS 11 HB2 HIS 11 25.161 -4.044 6.802 111 HB3 HIS 11 HB1 HIS 11 26.828 -4.171 7.363 112 HD2 HIS 11 HD2 HIS 11 28.001 -1.726 7.965 113 HE1 HIS 11 HE1 HIS 11 25.102 0.757 6.163 114 HE2 HIS 11 HE2 HIS 11 27.215 0.732 7.571 115 H LYS 12 HN LYS 12 27.983 -5.324 3.458 116 HA LYS 12 HA LYS 12 27.811 -7.943 4.791 117 HB2 LYS 12 HB2 LYS 12 27.540 -7.147 2.101 118 HB3 LYS 12 HB1 LYS 12 29.085 -7.986 2.188 119 HG2 LYS 12 HG2 LYS 12 26.515 -9.128 3.333 120 HG3 LYS 12 HG1 LYS 12 27.074 -9.467 1.701 121 HD2 LYS 12 HD2 LYS 12 28.714 -9.999 4.201 122 HD3 LYS 12 HD1 LYS 12 27.753 -11.218 3.369 123 HE2 LYS 12 HE2 LYS 12 29.234 -10.150 1.301 124 HE3 LYS 12 HE1 LYS 12 30.368 -10.077 2.646 125 HZ1 LYS 12 HZ1 LYS 12 29.775 -12.281 1.146 126 HZ2 LYS 12 HZ2 LYS 12 28.926 -12.536 2.596 127 HZ3 LYS 12 HZ3 LYS 12 30.604 -12.269 2.627 128 H GLY 13 HN GLY 13 29.742 -5.436 5.046 129 HA2 GLY 13 HA2 GLY 13 32.320 -5.944 4.389 130 HA3 GLY 13 HA1 GLY 13 31.872 -5.274 5.952 131 HA PRO 14 HA PRO 14 30.131 -6.321 7.315 132 HB2 PRO 14 HB2 PRO 14 30.539 -7.095 10.031 133 HB3 PRO 14 HB1 PRO 14 29.271 -7.651 8.928 134 HG2 PRO 14 HG2 PRO 14 31.356 -9.187 9.953 135 HG3 PRO 14 HG1 PRO 14 30.297 -9.619 8.603 136 HD2 PRO 14 HD2 PRO 14 33.093 -8.589 8.547 137 HD3 PRO 14 HD1 PRO 14 32.249 -9.641 7.386 138 H MET 15 HN MET 15 33.203 -6.706 9.031 139 HA MET 15 HA MET 15 33.612 -4.830 10.745 140 HB2 MET 15 HB2 MET 15 35.278 -5.654 8.460 141 HB3 MET 15 HB1 MET 15 35.775 -4.169 9.274 142 HG2 MET 15 HG2 MET 15 35.828 -5.312 11.425 143 HG3 MET 15 HG1 MET 15 35.198 -6.787 10.690 144 HE1 MET 15 HE1 MET 15 38.405 -5.210 11.958 145 HE2 MET 15 HE2 MET 15 39.124 -6.812 11.810 146 HE3 MET 15 HE3 MET 15 37.507 -6.639 12.486 147 HA PRO 16 HA PRO 16 34.964 -3.107 11.460 148 HB2 PRO 16 HB2 PRO 16 34.399 -0.815 12.792 149 HB3 PRO 16 HB1 PRO 16 35.617 -0.894 11.505 150 HG2 PRO 16 HG2 PRO 16 32.834 0.145 11.418 151 HG3 PRO 16 HG1 PRO 16 34.297 0.758 10.629 152 HD2 PRO 16 HD2 PRO 16 32.363 -0.763 9.355 153 HD3 PRO 16 HD1 PRO 16 34.049 -0.626 8.814 154 H PHE 17 HN PHE 17 34.385 -3.682 13.582 155 HA PHE 17 HA PHE 17 32.410 -5.123 14.352 156 HB2 PHE 17 HB2 PHE 17 33.877 -3.070 15.788 157 HB3 PHE 17 HB1 PHE 17 32.284 -3.358 16.491 158 HD1 PHE 17 HD2 PHE 17 35.544 -4.864 15.660 159 HD2 PHE 17 HD1 PHE 17 31.684 -5.531 17.422 160 HE1 PHE 17 HE2 PHE 17 36.367 -6.978 16.663 161 HE2 PHE 17 HE1 PHE 17 32.507 -7.644 18.424 162 HZ PHE 17 HZ PHE 17 34.849 -8.368 18.045 Start of MODEL 40 1 H1 LYS 1 HT1 LYS 1 50.703 -16.496 -8.033 2 H2 LYS 1 HT2 LYS 1 49.603 -17.747 -7.695 3 H3 LYS 1 HT3 LYS 1 51.152 -17.761 -6.996 4 HA LYS 1 HA LYS 1 50.593 -15.678 -5.814 5 HB2 LYS 1 HB2 LYS 1 48.277 -14.967 -5.757 6 HB3 LYS 1 HB1 LYS 1 48.783 -15.049 -7.444 7 HG2 LYS 1 HG2 LYS 1 47.857 -17.618 -6.949 8 HG3 LYS 1 HG1 LYS 1 46.734 -16.609 -6.037 9 HD2 LYS 1 HD2 LYS 1 45.809 -16.766 -8.227 10 HD3 LYS 1 HD1 LYS 1 46.546 -15.166 -8.141 11 HE2 LYS 1 HE2 LYS 1 48.631 -16.800 -8.997 12 HE3 LYS 1 HE1 LYS 1 47.228 -17.430 -9.859 13 HZ1 LYS 1 HZ1 LYS 1 46.905 -14.757 -10.057 14 HZ2 LYS 1 HZ2 LYS 1 47.591 -15.748 -11.254 15 HZ3 LYS 1 HZ3 LYS 1 48.591 -14.915 -10.162 16 H PHE 2 HN PHE 2 47.826 -16.354 -4.670 17 HA PHE 2 HA PHE 2 47.128 -18.604 -3.684 18 HB2 PHE 2 HB2 PHE 2 48.571 -19.105 -1.610 19 HB3 PHE 2 HB1 PHE 2 49.200 -19.614 -3.163 20 HD1 PHE 2 HD1 PHE 2 49.380 -15.992 -2.503 21 HD2 PHE 2 HD2 PHE 2 51.391 -19.760 -2.013 22 HE1 PHE 2 HE1 PHE 2 51.487 -14.800 -2.064 23 HE2 PHE 2 HE2 PHE 2 53.514 -18.556 -1.573 24 HZ PHE 2 HZ PHE 2 53.562 -16.077 -1.598 25 H ARG 3 HN ARG 3 48.580 -17.378 -0.924 26 HA ARG 3 HA ARG 3 47.609 -15.138 0.001 27 HB2 ARG 3 HB2 ARG 3 45.398 -15.273 -0.849 28 HB3 ARG 3 HB1 ARG 3 45.201 -16.940 -0.312 29 HG2 ARG 3 HG2 ARG 3 45.793 -14.978 1.838 30 HG3 ARG 3 HG1 ARG 3 44.258 -14.741 1.018 31 HD2 ARG 3 HD2 ARG 3 43.686 -17.129 1.434 32 HD3 ARG 3 HD1 ARG 3 45.183 -17.306 2.341 33 HE ARG 3 HE ARG 3 43.964 -15.197 3.557 34 HH11 ARG 3 HH21 ARG 3 43.006 -18.402 2.674 35 HH12 ARG 3 HH22 ARG 3 41.860 -18.563 3.963 36 HH21 ARG 3 HH11 ARG 3 42.456 -15.396 5.243 37 HH22 ARG 3 HH12 ARG 3 41.548 -16.860 5.417 38 H ARG 4 HN ARG 4 48.274 -15.029 2.035 39 HA ARG 4 HA ARG 4 48.619 -17.528 3.539 40 HB2 ARG 4 HB2 ARG 4 50.277 -15.335 3.140 41 HB3 ARG 4 HB1 ARG 4 49.665 -15.108 4.779 42 HG2 ARG 4 HG2 ARG 4 50.276 -17.504 5.258 43 HG3 ARG 4 HG1 ARG 4 51.058 -17.563 3.678 44 HD2 ARG 4 HD2 ARG 4 52.002 -15.212 4.929 45 HD3 ARG 4 HD1 ARG 4 52.062 -16.474 6.156 46 HE ARG 4 HE ARG 4 53.752 -17.508 4.938 47 HH11 ARG 4 HH21 ARG 4 52.105 -15.134 3.032 48 HH12 ARG 4 HH22 ARG 4 53.231 -15.209 1.718 49 HH21 ARG 4 HH11 ARG 4 55.233 -17.609 3.220 50 HH22 ARG 4 HH12 ARG 4 55.002 -16.610 1.824 51 H GLN 5 HN GLN 5 46.996 -18.045 4.858 52 HA GLN 5 HA GLN 5 44.754 -17.043 5.656 53 HB2 GLN 5 HB2 GLN 5 45.008 -17.942 7.929 54 HB3 GLN 5 HB1 GLN 5 45.687 -19.032 6.721 55 HG2 GLN 5 HG2 GLN 5 47.550 -19.012 8.007 56 HG3 GLN 5 HG1 GLN 5 47.835 -17.413 7.324 57 HE21 GLN 5 HE21 GLN 5 48.443 -18.477 10.108 58 HE22 GLN 5 HE22 GLN 5 47.671 -17.391 11.160 59 H ARG 6 HN ARG 6 44.072 -15.054 5.989 60 HA ARG 6 HA ARG 6 43.677 -13.184 7.379 61 HB2 ARG 6 HB2 ARG 6 45.387 -14.203 9.040 62 HB3 ARG 6 HB1 ARG 6 46.551 -13.137 8.249 63 HG2 ARG 6 HG2 ARG 6 45.075 -11.205 8.704 64 HG3 ARG 6 HG1 ARG 6 43.939 -12.276 9.525 65 HD2 ARG 6 HD2 ARG 6 46.838 -12.047 10.348 66 HD3 ARG 6 HD1 ARG 6 45.576 -11.026 11.033 67 HE ARG 6 HE ARG 6 44.877 -13.797 11.188 68 HH11 ARG 6 HH21 ARG 6 46.832 -11.302 12.574 69 HH12 ARG 6 HH22 ARG 6 46.887 -12.028 14.146 70 HH21 ARG 6 HH11 ARG 6 44.942 -14.754 13.247 71 HH22 ARG 6 HH12 ARG 6 45.817 -13.982 14.527 72 HA PRO 7 HA PRO 7 45.934 -11.306 3.798 73 HB2 PRO 7 HB2 PRO 7 43.769 -10.734 2.257 74 HB3 PRO 7 HB1 PRO 7 44.578 -12.313 2.234 75 HG2 PRO 7 HG2 PRO 7 42.026 -11.514 3.501 76 HG3 PRO 7 HG1 PRO 7 42.506 -13.066 2.797 77 HD2 PRO 7 HD2 PRO 7 42.454 -12.465 5.537 78 HD3 PRO 7 HD1 PRO 7 43.292 -13.845 4.797 79 H ARG 8 HN ARG 8 45.047 -9.119 2.578 80 HA ARG 8 HA ARG 8 44.584 -7.226 4.781 81 HB2 ARG 8 HB2 ARG 8 45.893 -7.065 2.099 82 HB3 ARG 8 HB1 ARG 8 45.187 -5.598 2.774 83 HG2 ARG 8 HG2 ARG 8 47.568 -5.830 3.410 84 HG3 ARG 8 HG1 ARG 8 46.514 -5.876 4.822 85 HD2 ARG 8 HD2 ARG 8 48.335 -7.648 4.769 86 HD3 ARG 8 HD1 ARG 8 46.698 -8.254 4.997 87 HE ARG 8 HE ARG 8 47.246 -8.254 2.241 88 HH11 ARG 8 HH21 ARG 8 48.312 -9.750 5.173 89 HH12 ARG 8 HH22 ARG 8 48.748 -11.245 4.414 90 HH21 ARG 8 HH11 ARG 8 47.805 -10.215 1.240 91 HH22 ARG 8 HH12 ARG 8 48.461 -11.508 2.187 92 H LEU 9 HN LEU 9 42.595 -8.933 3.161 93 HA LEU 9 HA LEU 9 40.899 -8.009 1.446 94 HB2 LEU 9 HB2 LEU 9 38.976 -8.666 2.810 95 HB3 LEU 9 HB1 LEU 9 40.309 -9.802 3.017 96 HG LEU 9 HG LEU 9 40.813 -7.889 4.957 97 HD11 LEU 9 HD11 LEU 9 38.511 -6.973 4.451 98 HD12 LEU 9 HD12 LEU 9 38.739 -7.487 6.123 99 HD13 LEU 9 HD13 LEU 9 37.848 -8.513 4.999 100 HD21 LEU 9 HD21 LEU 9 41.055 -10.289 5.271 101 HD22 LEU 9 HD22 LEU 9 39.313 -10.522 5.123 102 HD23 LEU 9 HD23 LEU 9 39.973 -9.670 6.519 103 H SER 10 HN SER 10 39.635 -6.305 0.917 104 HA SER 10 HA SER 10 39.733 -3.964 2.706 105 HB2 SER 10 HB2 SER 10 40.588 -3.304 0.634 106 HB3 SER 10 HB1 SER 10 39.448 -4.302 -0.265 107 HG SER 10 HG SER 10 39.119 -1.794 0.921 108 H HIS 11 HN HIS 11 37.564 -6.040 0.880 109 HA HIS 11 HA HIS 11 35.155 -5.130 0.684 110 HB2 HIS 11 HB2 HIS 11 35.930 -7.577 2.248 111 HB3 HIS 11 HB1 HIS 11 34.239 -7.174 1.949 112 HD2 HIS 11 HD2 HIS 11 33.456 -7.302 -0.813 113 HE1 HIS 11 HE1 HIS 11 37.021 -9.136 -2.139 114 HE2 HIS 11 HE2 HIS 11 34.651 -8.503 -2.800 115 H LYS 12 HN LYS 12 35.006 -3.144 1.838 116 HA LYS 12 HA LYS 12 35.112 -2.228 4.240 117 HB2 LYS 12 HB2 LYS 12 33.661 -1.346 2.319 118 HB3 LYS 12 HB1 LYS 12 32.336 -2.224 3.079 119 HG2 LYS 12 HG2 LYS 12 32.747 -1.018 5.193 120 HG3 LYS 12 HG1 LYS 12 34.068 -0.135 4.430 121 HD2 LYS 12 HD2 LYS 12 32.371 1.393 4.098 122 HD3 LYS 12 HD1 LYS 12 32.160 0.422 2.640 123 HE2 LYS 12 HE2 LYS 12 29.996 0.730 3.737 124 HE3 LYS 12 HE1 LYS 12 30.476 -0.963 3.841 125 HZ1 LYS 12 HZ1 LYS 12 31.489 0.544 6.031 126 HZ2 LYS 12 HZ2 LYS 12 30.523 -0.854 6.041 127 HZ3 LYS 12 HZ3 LYS 12 29.802 0.680 5.932 128 H GLY 13 HN GLY 13 31.980 -3.846 3.749 129 HA2 GLY 13 HA2 GLY 13 31.767 -4.452 6.553 130 HA3 GLY 13 HA1 GLY 13 30.624 -4.912 5.293 131 HA PRO 14 HA PRO 14 30.102 -6.073 7.261 132 HB2 PRO 14 HB2 PRO 14 30.169 -7.890 9.261 133 HB3 PRO 14 HB1 PRO 14 29.480 -8.263 7.669 134 HG2 PRO 14 HG2 PRO 14 32.092 -9.048 8.832 135 HG3 PRO 14 HG1 PRO 14 31.026 -9.941 7.736 136 HD2 PRO 14 HD2 PRO 14 33.324 -8.530 6.968 137 HD3 PRO 14 HD1 PRO 14 32.028 -9.064 5.876 138 H MET 15 HN MET 15 33.249 -5.676 7.580 139 HA MET 15 HA MET 15 33.250 -4.865 10.407 140 HB2 MET 15 HB2 MET 15 35.320 -5.680 8.446 141 HB3 MET 15 HB1 MET 15 35.793 -4.415 9.578 142 HG2 MET 15 HG2 MET 15 35.470 -5.797 11.450 143 HG3 MET 15 HG1 MET 15 34.407 -6.896 10.572 144 HE1 MET 15 HE1 MET 15 35.028 -8.301 8.697 145 HE2 MET 15 HE2 MET 15 35.310 -9.278 10.136 146 HE3 MET 15 HE3 MET 15 36.460 -9.334 8.802 147 HA PRO 16 HA PRO 16 34.844 -3.545 11.504 148 HB2 PRO 16 HB2 PRO 16 34.589 -1.349 13.061 149 HB3 PRO 16 HB1 PRO 16 35.899 -1.521 11.877 150 HG2 PRO 16 HG2 PRO 16 33.396 0.066 11.714 151 HG3 PRO 16 HG1 PRO 16 35.015 0.440 11.103 152 HD2 PRO 16 HD2 PRO 16 32.915 -0.537 9.549 153 HD3 PRO 16 HD1 PRO 16 34.633 -0.621 9.109 154 H PHE 17 HN PHE 17 33.959 -3.529 13.849 155 HA PHE 17 HA PHE 17 31.037 -3.913 13.708 156 HB2 PHE 17 HB2 PHE 17 33.244 -5.247 15.179 157 HB3 PHE 17 HB1 PHE 17 31.710 -5.081 16.035 158 HD1 PHE 17 HD2 PHE 17 29.560 -5.764 14.723 159 HD2 PHE 17 HD1 PHE 17 33.531 -6.991 13.637 160 HE1 PHE 17 HE2 PHE 17 28.620 -7.649 13.413 161 HE2 PHE 17 HE1 PHE 17 32.591 -8.877 12.329 162 HZ PHE 17 HZ PHE 17 30.135 -9.205 12.216