*HEADER ANTIMICROBIAL PROTEIN 09-APR-08 SMS20018 *TITLE NMR STRUCTURE OF TEMPORIN-1SC IN MICELLAR SDS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TEMPORIN-1SC; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: TEMPORIN-SHC; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: PELOPHYLAX SAHARICA; *SOURCE 4 ORGANISM_COMMON: RANA SAHARICA; *SOURCE 5 ORGANISM_TAXID: 70019; *SOURCE 6 OTHER_DETAILS: PURCHASED FROM NOVABIOCHEM *KEYWDS ANTIMICROBIAL PEPTIDE, AMPHIBIAN SKIN, PELOPHYLAX SAHARICA, *KEYWDS 2 ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR O.LEQUIN, K.SAITO remarks # DYANA upl file remarks # Temporin 1Sc of Rana saharica assign (resid 1 and name HA ) (resid 1 and name HD* ) 3.8 2.0 0.0 assign (resid 1 and name HB1 ) (resid 1 and name HD* ) 3.8 2.0 0.0 assign (resid 1 and name HB2 ) (resid 1 and name HD* ) 3.8 2.0 0.0 assign (resid 1 and name HA ) (resid 2 and name HN ) 3.8 2.0 0.0 assign (resid 1 and name HB1 ) (resid 2 and name HN ) 5.0 3.2 0.0 assign (resid 1 and name HB2 ) (resid 2 and name HN ) 5.0 3.2 0.0 assign (resid 1 and name HD* ) (resid 2 and name HN ) 5.0 3.2 0.0 assign (resid 1 and name HA ) (resid 3 and name HN ) 5.0 3.2 0.0 assign (resid 1 and name HD* ) (resid 2 and name HA ) 5.0 3.2 0.0 assign (resid 1 and name HD* ) (resid 2 and name HG ) 5.0 3.2 0.0 assign (resid 1 and name HD* ) (resid 2 and name HD1* ) 5.0 3.2 0.0 assign (resid 1 and name HD* ) (resid 2 and name HD2* ) 5.0 3.2 0.0 assign (resid 2 and name HN ) (resid 2 and name HA ) 3.8 2.0 0.0 assign (resid 2 and name HN ) (resid 2 and name HB1 ) 5.0 3.2 0.0 assign (resid 2 and name HN ) (resid 2 and name HB2 ) 5.0 3.2 0.0 assign (resid 2 and name HN ) (resid 2 and name HG ) 5.0 3.2 0.0 assign (resid 2 and name HN ) (resid 2 and name HD1* ) 5.0 3.2 0.0 assign (resid 2 and name HN ) (resid 2 and name HD2* ) 4.0 2.2 0.0 assign (resid 2 and name HN ) (resid 3 and name HN ) 3.8 2.0 0.0 assign (resid 2 and name HA ) (resid 2 and name HB1 ) 3.8 2.0 0.0 assign (resid 2 and name HA ) (resid 2 and name HB2 ) 2.8 1.0 0.0 assign (resid 2 and name HA ) (resid 2 and name HG ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 2 and name HD1* ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 2 and name HD2* ) 3.8 2.0 0.0 assign (resid 2 and name HB1 ) (resid 2 and name HD1* ) 3.8 2.0 0.0 assign (resid 2 and name HB1 ) (resid 2 and name HD2* ) 5.0 3.2 0.0 assign (resid 2 and name HB2 ) (resid 2 and name HD1* ) 3.8 2.0 0.0 assign (resid 2 and name HB2 ) (resid 2 and name HD2* ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.8 2.0 0.0 assign (resid 2 and name HB1 ) (resid 3 and name HN ) 5.0 3.2 0.0 assign (resid 2 and name HB2 ) (resid 3 and name HN ) 5.0 3.2 0.0 assign (resid 2 and name HD1* ) (resid 3 and name HN ) 5.5 3.7 0.0 assign (resid 2 and name HD2* ) (resid 3 and name HN ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 5 and name HB ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 5 and name HG2* ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 5 and name HD1* ) 5.0 3.2 0.0 assign (resid 3 and name HN ) (resid 3 and name HA ) 2.8 1.0 0.0 assign (resid 3 and name HN ) (resid 3 and name HB* ) 2.8 1.0 0.0 assign (resid 3 and name HN ) (resid 4 and name HN ) 2.8 1.0 0.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 3.8 2.0 0.0 assign (resid 3 and name HB* ) (resid 4 and name HN ) 3.8 2.0 0.0 assign (resid 3 and name HA ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 3 and name HA ) (resid 6 and name HN ) 5.0 3.2 0.0 assign (resid 3 and name HA ) (resid 6 and name HB* ) 3.8 2.0 0.0 assign (resid 3 and name HB* ) (resid 6 and name HB* ) 5.0 3.2 0.0 assign (resid 4 and name HN ) (resid 4 and name HA ) 2.8 1.0 0.0 assign (resid 4 and name HN ) (resid 4 and name HB1 ) 3.8 2.0 0.0 assign (resid 4 and name HN ) (resid 4 and name HB2 ) 3.8 2.0 0.0 assign (resid 4 and name HN ) (resid 4 and name HD2 ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 4 and name HB1 ) 3.8 2.0 0.0 assign (resid 4 and name HA ) (resid 4 and name HB2 ) 2.8 1.0 0.0 assign (resid 4 and name HA ) (resid 4 and name HD2 ) 5.0 3.2 0.0 assign (resid 4 and name HB1 ) (resid 4 and name HD2 ) 5.0 3.2 0.0 assign (resid 4 and name HB2 ) (resid 4 and name HD2 ) 5.0 3.2 0.0 assign (resid 4 and name HN ) (resid 5 and name HN ) 2.8 1.0 0.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.8 2.0 0.0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 3.8 2.0 0.0 assign (resid 4 and name HB2 ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 7 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HN ) (resid 5 and name HA ) 2.8 1.0 0.0 assign (resid 5 and name HN ) (resid 5 and name HB ) 2.8 1.0 0.0 assign (resid 5 and name HN ) (resid 5 and name HG2* ) 5.0 3.2 0.0 assign (resid 5 and name HN ) (resid 5 and name HG11 ) 3.3 1.5 0.0 assign (resid 5 and name HN ) (resid 5 and name HG12 ) 3.8 2.0 0.0 assign (resid 5 and name HN ) (resid 5 and name HD1* ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 5 and name HG2* ) 2.8 1.0 0.0 assign (resid 5 and name HA ) (resid 5 and name HG11 ) 3.8 2.0 0.0 assign (resid 5 and name HA ) (resid 5 and name HG12 ) 3.8 2.0 0.0 assign (resid 5 and name HA ) (resid 5 and name HD1* ) 5.0 3.2 0.0 assign (resid 5 and name HN ) (resid 6 and name HB* ) 5.0 3.2 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 2.8 1.0 0.0 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HB ) (resid 6 and name HN ) 3.3 1.5 0.0 assign (resid 5 and name HG11 ) (resid 6 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HG12 ) (resid 6 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HG2* ) (resid 6 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HD1* ) (resid 6 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HN ) (resid 7 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HG2* ) (resid 7 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 8 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HA ) (resid 8 and name HB1 ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 8 and name HB2 ) 3.8 2.0 0.0 assign (resid 5 and name HG2* ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 6 and name HN ) (resid 6 and name HA ) 2.8 1.0 0.0 assign (resid 6 and name HN ) (resid 6 and name HB* ) 2.8 1.0 0.0 assign (resid 6 and name HN ) (resid 7 and name HN ) 2.8 1.0 0.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.8 2.0 0.0 assign (resid 6 and name HB* ) (resid 7 and name HN ) 2.8 1.0 0.0 assign (resid 6 and name HB* ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 9 and name HB1 ) 3.8 2.0 0.0 assign (resid 7 and name HN ) (resid 7 and name HA1 ) 2.8 1.0 0.0 assign (resid 7 and name HN ) (resid 7 and name HA2 ) 3.3 1.5 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 2.8 1.0 0.0 assign (resid 7 and name HA1 ) (resid 8 and name HN ) 3.3 1.5 0.0 assign (resid 7 and name HA2 ) (resid 8 and name HN ) 3.8 2.0 0.0 assign (resid 8 and name HN ) (resid 8 and name HA ) 3.3 1.5 0.0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 2.8 1.0 0.0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 2.8 1.0 0.0 assign (resid 8 and name HN ) (resid 8 and name HD* ) 5.0 3.2 0.0 assign (resid 8 and name HA ) (resid 8 and name HD* ) 3.8 2.0 0.0 assign (resid 8 and name HB1 ) (resid 8 and name HD* ) 2.8 1.0 0.0 assign (resid 8 and name HB2 ) (resid 8 and name HD* ) 2.8 1.0 0.0 assign (resid 8 and name HN ) (resid 9 and name HN ) 2.8 1.0 0.0 assign (resid 8 and name HA ) (resid 9 and name HN ) 3.8 2.0 0.0 assign (resid 8 and name HB1 ) (resid 9 and name HN ) 3.8 2.0 0.0 assign (resid 8 and name HB2 ) (resid 9 and name HN ) 3.3 1.5 0.0 assign (resid 8 and name HD* ) (resid 9 and name HN ) 5.0 3.2 0.0 assign (resid 8 and name HD* ) (resid 9 and name HG ) 5.0 3.2 0.0 assign (resid 8 and name HD* ) (resid 9 and name HD1* ) 5.0 3.2 0.0 assign (resid 8 and name HE* ) (resid 9 and name HD1* ) 5.0 3.2 0.0 assign (resid 8 and name HA ) (resid 11 and name HN ) 3.8 2.0 0.0 assign (resid 8 and name HA ) (resid 11 and name HB* ) 3.8 2.0 0.0 assign (resid 8 and name HA ) (resid 11 and name HD22 ) 5.0 3.2 0.0 assign (resid 8 and name HA ) (resid 12 and name HN ) 5.0 3.2 0.0 assign (resid 8 and name HE* ) (resid 12 and name HD1* ) 5.0 3.2 0.0 assign (resid 8 and name HE* ) (resid 12 and name HD2* ) 5.0 3.2 0.0 assign (resid 9 and name HN ) (resid 9 and name HA ) 3.8 2.0 0.0 assign (resid 9 and name HN ) (resid 9 and name HB1 ) 3.3 1.5 0.0 assign (resid 9 and name HN ) (resid 9 and name HB2 ) 3.8 2.0 0.0 assign (resid 9 and name HN ) (resid 9 and name HG ) 2.8 1.0 0.0 assign (resid 9 and name HN ) (resid 9 and name HD1* ) 5.0 3.2 0.0 assign (resid 9 and name HN ) (resid 9 and name HD2* ) 5.0 3.2 0.0 assign (resid 9 and name HA ) (resid 10 and name HN ) 3.8 2.0 0.0 assign (resid 9 and name HB1 ) (resid 10 and name HN ) 3.3 1.5 0.0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 3.8 2.0 0.0 assign (resid 9 and name HG ) (resid 10 and name HN ) 5.0 3.2 0.0 assign (resid 9 and name HA ) (resid 12 and name HN ) 3.8 2.0 0.0 assign (resid 9 and name HA ) (resid 13 and name HN ) 5.0 3.2 0.0 assign (resid 9 and name HA ) (resid 13 and name HD* ) 5.0 3.2 0.0 assign (resid 9 and name HD1* ) (resid 13 and name HD* ) 5.0 3.2 0.0 assign (resid 9 and name HD1* ) (resid 13 and name HE* ) 5.0 3.2 0.0 assign (resid 9 and name HD1* ) (resid 13 and name HZ ) 5.0 3.2 0.0 assign (resid 10 and name HN ) (resid 10 and name HA ) 3.8 2.0 0.0 assign (resid 10 and name HN ) (resid 10 and name HB1 ) 3.8 2.0 0.0 assign (resid 10 and name HN ) (resid 10 and name HB2 ) 3.8 2.0 0.0 assign (resid 10 and name HN ) (resid 11 and name HN ) 2.8 1.0 0.0 assign (resid 10 and name HA ) (resid 11 and name HN ) 3.8 2.0 0.0 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 5.0 3.2 0.0 assign (resid 10 and name HB2 ) (resid 11 and name HN ) 5.0 3.2 0.0 assign (resid 10 and name HN ) (resid 12 and name HN ) 5.0 3.2 0.0 assign (resid 10 and name HA ) (resid 12 and name HN ) 5.0 3.2 0.0 assign (resid 10 and name HA ) (resid 13 and name HN ) 3.8 2.0 0.0 assign (resid 11 and name HN ) (resid 11 and name HA ) 2.8 1.0 0.0 assign (resid 11 and name HN ) (resid 11 and name HB* ) 2.8 1.0 0.0 assign (resid 11 and name HB* ) (resid 11 and name HD21 ) 3.8 2.0 0.0 assign (resid 11 and name HB* ) (resid 11 and name HD22 ) 4.0 2.2 0.0 assign (resid 11 and name HN ) (resid 12 and name HN ) 2.8 1.0 0.0 assign (resid 11 and name HA ) (resid 12 and name HN ) 3.8 2.0 0.0 assign (resid 11 and name HB* ) (resid 12 and name HN ) 3.8 2.0 0.0 assign (resid 11 and name HA ) (resid 13 and name HN ) 5.0 3.2 0.0 assign (resid 12 and name HN ) (resid 12 and name HA ) 2.8 1.0 0.0 assign (resid 12 and name HN ) (resid 12 and name HB1 ) 2.8 1.0 0.0 assign (resid 12 and name HN ) (resid 12 and name HB2 ) 3.3 1.5 0.0 assign (resid 12 and name HN ) (resid 12 and name HG ) 3.8 2.0 0.0 assign (resid 12 and name HN ) (resid 12 and name HD2* ) 5.0 3.2 0.0 assign (resid 12 and name HN ) (resid 13 and name HN ) 2.8 1.0 0.0 assign (resid 12 and name HA ) (resid 13 and name HN ) 3.8 2.0 0.0 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 3.8 2.0 0.0 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 3.8 2.0 0.0 assign (resid 12 and name HG ) (resid 13 and name HN ) 5.0 3.2 0.0 assign (resid 12 and name HD1* ) (resid 13 and name HN ) 5.0 3.2 0.0 assign (resid 12 and name HD2* ) (resid 13 and name HN ) 5.0 3.2 0.0 assign (resid 12 and name HD2* ) (resid 13 and name HE* ) 5.0 3.2 0.0 assign (resid 12 and name HD2* ) (resid 13 and name HZ ) 5.0 3.2 0.0 assign (resid 13 and name HN ) (resid 13 and name HA ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 13 and name HB1 ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 13 and name HB2 ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 13 and name HD* ) 5.0 3.2 0.0 assign (resid 13 and name HA ) (resid 13 and name HD* ) 5.0 3.2 0.0 assign (resid 13 and name HB1 ) (resid 13 and name HD* ) 3.8 2.0 0.0 assign (resid 13 and name HB2 ) (resid 13 and name HD* ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 14 and name HT1 ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 14 and name HT2 ) 5.0 3.2 0.0 assign (resid 10 and name HA ) (resid 14 and name HT1 ) 5.0 3.2 0.0 assign (resid 10 and name HA ) (resid 14 and name HT2 ) 5.0 3.2 0.0 assign (resid 11 and name HA ) (resid 14 and name HT1 ) 5.0 3.2 0.0 assign (resid 11 and name HA ) (resid 14 and name HT2 ) 5.0 3.2 0.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 HT1 PHE 1 1.117 -0.429 0.768 2 H2 PHE 1 HT2 PHE 1 1.229 1.257 0.656 3 H3 PHE 1 HT3 PHE 1 0.383 0.388 -0.529 4 HA PHE 1 HA PHE 1 2.497 1.114 -1.316 5 HB2 PHE 1 HB1 PHE 1 3.668 1.167 0.904 6 HB3 PHE 1 HB2 PHE 1 3.617 -0.627 0.990 7 HD1 PHE 1 HD1 PHE 1 4.510 1.413 -2.116 8 HD2 PHE 1 HD2 PHE 1 5.928 -0.980 1.177 9 HE1 PHE 1 HE1 PHE 1 6.729 1.292 -3.153 10 HE2 PHE 1 HE2 PHE 1 8.161 -1.079 0.128 11 HZ PHE 1 HZ PHE 1 8.567 0.052 -2.042 12 H LEU 2 HN LEU 2 2.916 -2.255 -0.028 13 HA LEU 2 HA LEU 2 3.281 -3.193 -2.682 14 HB2 LEU 2 HB1 LEU 2 3.155 -4.719 -0.023 15 HB3 LEU 2 HB2 LEU 2 3.735 -5.392 -1.585 16 HG LEU 2 HG LEU 2 5.033 -3.077 -0.033 17 HD11 LEU 2 HD11 LEU 2 5.269 -5.268 1.120 18 HD12 LEU 2 HD12 LEU 2 5.946 -5.999 -0.384 19 HD13 LEU 2 HD13 LEU 2 6.849 -4.690 0.469 20 HD21 LEU 2 HD21 LEU 2 5.456 -2.799 -2.466 21 HD22 LEU 2 HD22 LEU 2 6.949 -3.353 -1.634 22 HD23 LEU 2 HD23 LEU 2 5.972 -4.524 -2.596 23 H SER 3 HN SER 3 0.401 -2.603 -1.068 24 HA SER 3 HA SER 3 -1.037 -4.926 -1.804 25 HB2 SER 3 HB1 SER 3 -2.003 -2.083 -1.120 26 HB3 SER 3 HB2 SER 3 -3.085 -3.507 -1.374 27 HG SER 3 HG SER 3 -1.117 -3.149 0.630 28 H HIS 4 HN HIS 4 0.060 -2.052 -3.505 29 HA HIS 4 HA HIS 4 -1.809 -2.169 -5.626 30 HB2 HIS 4 HB1 HIS 4 1.032 -0.982 -5.533 31 HB3 HIS 4 HB2 HIS 4 -0.184 -0.678 -6.826 32 HD1 HIS 4 HD1 HIS 4 -2.605 0.262 -5.607 33 HD2 HIS 4 HD2 HIS 4 1.072 1.093 -3.763 34 HE1 HIS 4 HE1 HIS 4 -2.966 2.259 -4.087 35 HE2 HIS 4 HE2 HIS 4 -0.726 2.740 -3.006 36 H ILE 5 HN ILE 5 1.417 -3.530 -4.933 37 HA ILE 5 HA ILE 5 1.877 -4.577 -7.504 38 HB ILE 5 HB ILE 5 3.102 -5.312 -4.797 39 HG12 ILE 5 HG11 ILE 5 3.394 -2.917 -5.166 40 HG13 ILE 5 HG12 ILE 5 4.936 -3.791 -5.378 41 HG21 ILE 5 HG21 ILE 5 5.036 -6.106 -6.232 42 HG22 ILE 5 HG22 ILE 5 3.537 -7.070 -6.464 43 HG23 ILE 5 HG23 ILE 5 4.017 -5.852 -7.701 44 HD11 ILE 5 HD11 ILE 5 4.693 -3.625 -7.888 45 HD12 ILE 5 HD12 ILE 5 3.159 -2.702 -7.666 46 HD13 ILE 5 HD13 ILE 5 4.715 -2.016 -7.084 47 H ALA 6 HN ALA 6 0.790 -5.978 -4.362 48 HA ALA 6 HA ALA 6 0.596 -8.607 -5.257 49 HB1 ALA 6 HB1 ALA 6 0.737 -7.961 -2.843 50 HB2 ALA 6 HB2 ALA 6 -0.882 -7.183 -2.956 51 HB3 ALA 6 HB3 ALA 6 -0.719 -8.973 -3.151 52 H GLY 7 HN GLY 7 -1.734 -5.897 -5.274 53 HA2 GLY 7 HA1 GLY 7 -3.957 -7.557 -5.826 54 HA3 GLY 7 HA2 GLY 7 -3.876 -5.758 -5.822 55 H PHE 8 HN PHE 8 -1.532 -6.203 -7.714 56 HA PHE 8 HA PHE 8 -3.001 -6.043 -10.202 57 HB2 PHE 8 HB1 PHE 8 -1.099 -4.483 -9.849 58 HB3 PHE 8 HB2 PHE 8 -0.006 -5.846 -9.461 59 HD1 PHE 8 HD2 PHE 8 -2.346 -4.896 -12.321 60 HD2 PHE 8 HD1 PHE 8 1.503 -6.371 -11.095 61 HE1 PHE 8 HE2 PHE 8 -1.656 -5.078 -14.690 62 HE2 PHE 8 HE1 PHE 8 2.191 -6.555 -13.454 63 HZ PHE 8 HZ PHE 8 0.611 -5.906 -15.266 64 H LEU 9 HN LEU 9 -0.416 -8.073 -8.754 65 HA LEU 9 HA LEU 9 -0.292 -9.882 -10.878 66 HB2 LEU 9 HB1 LEU 9 0.622 -10.073 -7.958 67 HB3 LEU 9 HB2 LEU 9 1.064 -11.272 -9.215 68 HG LEU 9 HG LEU 9 1.736 -8.264 -9.310 69 HD11 LEU 9 HD11 LEU 9 3.566 -10.644 -8.621 70 HD12 LEU 9 HD12 LEU 9 4.063 -8.916 -8.786 71 HD13 LEU 9 HD13 LEU 9 2.939 -9.408 -7.463 72 HD21 LEU 9 HD21 LEU 9 2.699 -10.558 -11.131 73 HD22 LEU 9 HD22 LEU 9 1.612 -9.198 -11.606 74 HD23 LEU 9 HD23 LEU 9 3.316 -8.866 -11.148 75 H SER 10 HN SER 10 -2.259 -9.888 -7.925 76 HA SER 10 HA SER 10 -3.107 -12.564 -8.074 77 HB2 SER 10 HB1 SER 10 -4.568 -10.095 -6.933 78 HB3 SER 10 HB2 SER 10 -5.091 -11.808 -6.690 79 HG SER 10 HG SER 10 -2.754 -10.515 -5.780 80 H ASN 11 HN ASN 11 -4.375 -9.549 -9.606 81 HA ASN 11 HA ASN 11 -6.653 -10.816 -10.698 82 HB2 ASN 11 HB1 ASN 11 -5.213 -8.184 -11.409 83 HB3 ASN 11 HB2 ASN 11 -6.770 -8.713 -12.157 84 HD21 ASN 11 HD21 ASN 11 -6.810 -6.311 -10.942 85 HD22 ASN 11 HD22 ASN 11 -7.682 -6.374 -9.444 86 H LEU 12 HN LEU 12 -3.297 -10.240 -11.787 87 HA LEU 12 HA LEU 12 -3.620 -10.745 -14.463 88 HB2 LEU 12 HB1 LEU 12 -1.657 -9.820 -12.824 89 HB3 LEU 12 HB2 LEU 12 -1.017 -11.467 -13.026 90 HG LEU 12 HG LEU 12 -1.730 -9.430 -15.202 91 HD11 LEU 12 HD11 LEU 12 0.252 -8.799 -13.821 92 HD12 LEU 12 HD12 LEU 12 1.037 -10.376 -14.202 93 HD13 LEU 12 HD13 LEU 12 0.735 -9.178 -15.517 94 HD21 LEU 12 HD21 LEU 12 -0.369 -12.189 -15.532 95 HD22 LEU 12 HD22 LEU 12 -1.982 -11.698 -16.177 96 HD23 LEU 12 HD23 LEU 12 -0.488 -10.932 -16.820 97 H PHE 13 HN PHE 13 -2.456 -12.923 -11.809 98 HA PHE 13 HA PHE 13 -2.289 -15.106 -13.690 99 HB2 PHE 13 HB1 PHE 13 -1.702 -15.092 -10.677 100 HB3 PHE 13 HB2 PHE 13 -1.205 -16.364 -11.862 101 HD1 PHE 13 HD2 PHE 13 -0.169 -14.732 -14.162 102 HD2 PHE 13 HD1 PHE 13 0.291 -14.184 -9.915 103 HE1 PHE 13 HE2 PHE 13 1.919 -13.490 -14.545 104 HE2 PHE 13 HE1 PHE 13 2.402 -12.962 -10.311 105 HZ PHE 13 HZ PHE 13 3.213 -12.599 -12.626 106 HN1 NH2 14 HN1 NH2 14 -4.835 -13.945 -11.681 107 HN2 NH2 14 HN2 NH2 14 -5.723 -15.431 -11.561 Start of MODEL 2 1 H1 PHE 1 HT1 PHE 1 0.240 0.722 -0.654 2 H2 PHE 1 HT2 PHE 1 0.837 -0.054 0.734 3 H3 PHE 1 HT3 PHE 1 1.102 1.603 0.510 4 HA PHE 1 HA PHE 1 2.451 1.208 -1.373 5 HB2 PHE 1 HB1 PHE 1 3.496 1.327 0.904 6 HB3 PHE 1 HB2 PHE 1 3.284 -0.443 1.113 7 HD1 PHE 1 HD2 PHE 1 4.499 1.015 -2.183 8 HD2 PHE 1 HD1 PHE 1 5.592 -0.714 1.613 9 HE1 PHE 1 HE2 PHE 1 6.776 0.638 -3.004 10 HE2 PHE 1 HE1 PHE 1 7.887 -1.070 0.775 11 HZ PHE 1 HZ PHE 1 8.485 -0.400 -1.537 12 H LEU 2 HN LEU 2 2.591 -2.059 0.157 13 HA LEU 2 HA LEU 2 3.131 -3.231 -2.331 14 HB2 LEU 2 HB1 LEU 2 2.502 -4.547 0.372 15 HB3 LEU 2 HB2 LEU 2 3.293 -5.350 -1.027 16 HG LEU 2 HG LEU 2 4.444 -2.997 0.594 17 HD11 LEU 2 HD11 LEU 2 5.221 -5.978 0.587 18 HD12 LEU 2 HD12 LEU 2 6.042 -4.659 1.502 19 HD13 LEU 2 HD13 LEU 2 4.342 -5.110 1.901 20 HD21 LEU 2 HD21 LEU 2 5.710 -4.660 -1.681 21 HD22 LEU 2 HD22 LEU 2 5.303 -2.900 -1.725 22 HD23 LEU 2 HD23 LEU 2 6.590 -3.497 -0.622 23 H SER 3 HN SER 3 0.115 -2.455 -0.978 24 HA SER 3 HA SER 3 -1.394 -4.727 -1.614 25 HB2 SER 3 HB1 SER 3 -2.116 -2.845 -0.061 26 HB3 SER 3 HB2 SER 3 -2.301 -1.781 -1.500 27 HG SER 3 HG SER 3 -3.758 -4.089 -0.750 28 H HIS 4 HN HIS 4 -0.309 -1.915 -3.538 29 HA HIS 4 HA HIS 4 -2.026 -2.369 -5.725 30 HB2 HIS 4 HB1 HIS 4 0.688 -0.910 -5.673 31 HB3 HIS 4 HB2 HIS 4 -0.551 -0.814 -6.974 32 HD1 HIS 4 HD1 HIS 4 0.236 0.447 -3.546 33 HD2 HIS 4 HD2 HIS 4 -2.835 0.795 -6.382 34 HE1 HIS 4 HE1 HIS 4 -1.266 2.365 -2.801 35 HE2 HIS 4 HE2 HIS 4 -3.093 2.544 -4.548 36 H ILE 5 HN ILE 5 1.258 -3.444 -4.832 37 HA ILE 5 HA ILE 5 1.957 -4.424 -7.373 38 HB ILE 5 HB ILE 5 3.124 -5.054 -4.613 39 HG12 ILE 5 HG11 ILE 5 3.870 -2.885 -6.676 40 HG13 ILE 5 HG12 ILE 5 3.083 -2.605 -5.086 41 HG21 ILE 5 HG21 ILE 5 4.256 -5.400 -7.476 42 HG22 ILE 5 HG22 ILE 5 5.170 -5.699 -5.950 43 HG23 ILE 5 HG23 ILE 5 3.771 -6.732 -6.362 44 HD11 ILE 5 HD11 ILE 5 5.940 -3.668 -5.533 45 HD12 ILE 5 HD12 ILE 5 5.445 -2.076 -4.858 46 HD13 ILE 5 HD13 ILE 5 5.115 -3.588 -3.932 47 H ALA 6 HN ALA 6 0.851 -5.965 -4.298 48 HA ALA 6 HA ALA 6 0.931 -8.590 -5.271 49 HB1 ALA 6 HB1 ALA 6 -0.399 -9.130 -3.211 50 HB2 ALA 6 HB2 ALA 6 0.969 -8.022 -2.835 51 HB3 ALA 6 HB3 ALA 6 -0.701 -7.365 -2.960 52 H GLY 7 HN GLY 7 -1.588 -6.065 -5.260 53 HA2 GLY 7 HA1 GLY 7 -3.687 -7.843 -5.878 54 HA3 GLY 7 HA2 GLY 7 -3.718 -6.042 -5.856 55 H PHE 8 HN PHE 8 -1.399 -6.177 -7.717 56 HA PHE 8 HA PHE 8 -2.776 -6.019 -10.220 57 HB2 PHE 8 HB1 PHE 8 -0.858 -4.522 -9.751 58 HB3 PHE 8 HB2 PHE 8 0.199 -5.921 -9.398 59 HD1 PHE 8 HD1 PHE 8 -1.988 -4.691 -12.268 60 HD2 PHE 8 HD2 PHE 8 1.725 -6.453 -11.005 61 HE1 PHE 8 HE1 PHE 8 -1.185 -4.688 -14.609 62 HE2 PHE 8 HE2 PHE 8 2.522 -6.463 -13.334 63 HZ PHE 8 HZ PHE 8 1.073 -5.564 -15.152 64 H LEU 9 HN LEU 9 -0.313 -8.171 -8.772 65 HA LEU 9 HA LEU 9 -0.228 -9.977 -10.928 66 HB2 LEU 9 HB1 LEU 9 0.654 -10.250 -8.000 67 HB3 LEU 9 HB2 LEU 9 1.081 -11.402 -9.304 68 HG LEU 9 HG LEU 9 1.844 -8.414 -9.178 69 HD11 LEU 9 HD11 LEU 9 3.043 -9.786 -7.486 70 HD12 LEU 9 HD12 LEU 9 3.611 -10.906 -8.787 71 HD13 LEU 9 HD13 LEU 9 4.154 -9.183 -8.775 72 HD21 LEU 9 HD21 LEU 9 1.659 -9.087 -11.553 73 HD22 LEU 9 HD22 LEU 9 3.380 -8.875 -11.094 74 HD23 LEU 9 HD23 LEU 9 2.696 -10.532 -11.251 75 H SER 10 HN SER 10 -2.164 -9.844 -7.973 76 HA SER 10 HA SER 10 -3.201 -12.457 -8.093 77 HB2 SER 10 HB1 SER 10 -4.473 -9.893 -6.945 78 HB3 SER 10 HB2 SER 10 -5.107 -11.565 -6.690 79 HG SER 10 HG SER 10 -2.640 -10.468 -5.847 80 H ASN 11 HN ASN 11 -4.280 -9.377 -9.638 81 HA ASN 11 HA ASN 11 -6.701 -10.430 -10.619 82 HB2 ASN 11 HB1 ASN 11 -5.013 -8.007 -11.509 83 HB3 ASN 11 HB2 ASN 11 -6.653 -8.387 -12.169 84 HD21 ASN 11 HD21 ASN 11 -6.158 -5.939 -10.936 85 HD22 ASN 11 HD22 ASN 11 -7.016 -5.856 -9.430 86 H LEU 12 HN LEU 12 -3.337 -10.277 -11.952 87 HA LEU 12 HA LEU 12 -3.996 -11.078 -14.544 88 HB2 LEU 12 HB1 LEU 12 -1.529 -11.014 -12.716 89 HB3 LEU 12 HB2 LEU 12 -1.422 -11.719 -14.344 90 HG LEU 12 HG LEU 12 -2.351 -8.844 -13.813 91 HD11 LEU 12 HD11 LEU 12 0.461 -9.899 -14.521 92 HD12 LEU 12 HD12 LEU 12 -0.042 -8.168 -14.542 93 HD13 LEU 12 HD13 LEU 12 -0.044 -9.085 -12.991 94 HD21 LEU 12 HD21 LEU 12 -1.394 -10.254 -16.389 95 HD22 LEU 12 HD22 LEU 12 -3.088 -9.744 -16.028 96 HD23 LEU 12 HD23 LEU 12 -1.800 -8.504 -16.236 97 H PHE 13 HN PHE 13 -2.596 -12.814 -11.680 98 HA PHE 13 HA PHE 13 -2.958 -15.344 -13.081 99 HB2 PHE 13 HB1 PHE 13 -1.604 -14.824 -10.374 100 HB3 PHE 13 HB2 PHE 13 -1.441 -16.292 -11.419 101 HD1 PHE 13 HD1 PHE 13 -0.934 -15.111 -14.125 102 HD2 PHE 13 HD2 PHE 13 0.476 -13.863 -10.254 103 HE1 PHE 13 HE1 PHE 13 0.963 -13.950 -15.184 104 HE2 PHE 13 HE2 PHE 13 2.392 -12.734 -11.320 105 HZ PHE 13 HZ PHE 13 2.618 -12.735 -13.792 106 HN1 NH2 14 HN1 NH2 14 -5.444 -14.661 -12.692 107 HN2 NH2 14 HN2 NH2 14 -6.150 -15.350 -11.262 Start of MODEL 3 1 H1 PHE 1 HT1 PHE 1 1.442 1.868 -0.844 2 H2 PHE 1 HT2 PHE 1 0.542 0.631 -1.580 3 H3 PHE 1 HT3 PHE 1 1.517 0.291 -0.232 4 HA PHE 1 HA PHE 1 2.454 1.203 -2.864 5 HB2 PHE 1 HB1 PHE 1 3.897 1.988 -0.952 6 HB3 PHE 1 HB2 PHE 1 4.047 0.297 -0.360 7 HD1 PHE 1 HD1 PHE 1 4.383 1.993 -3.771 8 HD2 PHE 1 HD2 PHE 1 6.199 -0.482 -0.753 9 HE1 PHE 1 HE1 PHE 1 6.360 1.681 -5.210 10 HE2 PHE 1 HE2 PHE 1 8.179 -0.781 -2.198 11 HZ PHE 1 HZ PHE 1 8.262 0.292 -4.432 12 H LEU 2 HN LEU 2 3.155 -1.587 -0.636 13 HA LEU 2 HA LEU 2 3.553 -3.342 -2.773 14 HB2 LEU 2 HB1 LEU 2 3.054 -3.947 0.198 15 HB3 LEU 2 HB2 LEU 2 3.746 -5.094 -0.999 16 HG LEU 2 HG LEU 2 5.035 -2.456 -0.072 17 HD11 LEU 2 HD11 LEU 2 6.661 -3.907 1.121 18 HD12 LEU 2 HD12 LEU 2 4.981 -4.181 1.715 19 HD13 LEU 2 HD13 LEU 2 5.750 -5.377 0.605 20 HD21 LEU 2 HD21 LEU 2 5.744 -2.958 -2.393 21 HD22 LEU 2 HD22 LEU 2 7.091 -3.294 -1.253 22 HD23 LEU 2 HD23 LEU 2 6.134 -4.660 -1.937 23 H SER 3 HN SER 3 0.655 -2.404 -1.078 24 HA SER 3 HA SER 3 -0.860 -4.730 -1.470 25 HB2 SER 3 HB1 SER 3 -1.358 -2.834 0.165 26 HB3 SER 3 HB2 SER 3 -1.871 -1.821 -1.229 27 HG SER 3 HG SER 3 -3.501 -3.321 -1.620 28 H HIS 4 HN HIS 4 -0.045 -1.969 -3.572 29 HA HIS 4 HA HIS 4 -2.081 -2.464 -5.477 30 HB2 HIS 4 HB1 HIS 4 0.556 -0.917 -5.819 31 HB3 HIS 4 HB2 HIS 4 -0.877 -0.837 -6.904 32 HD1 HIS 4 HD1 HIS 4 -3.171 -0.276 -5.112 33 HD2 HIS 4 HD2 HIS 4 0.610 1.397 -4.391 34 HE1 HIS 4 HE1 HIS 4 -3.528 1.789 -3.687 35 HE2 HIS 4 HE2 HIS 4 -1.235 2.784 -3.293 36 H ILE 5 HN ILE 5 1.302 -3.457 -4.981 37 HA ILE 5 HA ILE 5 1.723 -4.503 -7.557 38 HB ILE 5 HB ILE 5 3.150 -5.071 -4.913 39 HG12 ILE 5 HG11 ILE 5 3.751 -3.033 -7.150 40 HG13 ILE 5 HG12 ILE 5 3.114 -2.641 -5.519 41 HG21 ILE 5 HG21 ILE 5 3.585 -6.846 -6.623 42 HG22 ILE 5 HG22 ILE 5 3.971 -5.587 -7.855 43 HG23 ILE 5 HG23 ILE 5 5.039 -5.825 -6.421 44 HD11 ILE 5 HD11 ILE 5 5.495 -2.169 -5.513 45 HD12 ILE 5 HD12 ILE 5 5.219 -3.631 -4.494 46 HD13 ILE 5 HD13 ILE 5 5.896 -3.801 -6.156 47 H ALA 6 HN ALA 6 0.747 -5.888 -4.382 48 HA ALA 6 HA ALA 6 0.687 -8.564 -5.198 49 HB1 ALA 6 HB1 ALA 6 0.778 -7.845 -2.803 50 HB2 ALA 6 HB2 ALA 6 -0.865 -7.129 -2.953 51 HB3 ALA 6 HB3 ALA 6 -0.637 -8.916 -3.096 52 H GLY 7 HN GLY 7 -1.715 -5.930 -5.335 53 HA2 GLY 7 HA1 GLY 7 -3.885 -7.661 -5.887 54 HA3 GLY 7 HA2 GLY 7 -3.857 -5.861 -5.912 55 H PHE 8 HN PHE 8 -1.500 -6.167 -7.736 56 HA PHE 8 HA PHE 8 -2.871 -6.044 -10.257 57 HB2 PHE 8 HB1 PHE 8 -0.934 -4.543 -9.849 58 HB3 PHE 8 HB2 PHE 8 0.118 -5.943 -9.474 59 HD1 PHE 8 HD2 PHE 8 -2.114 -4.735 -12.313 60 HD2 PHE 8 HD1 PHE 8 1.543 -6.659 -11.128 61 HE1 PHE 8 HE2 PHE 8 -1.447 -4.939 -14.688 62 HE2 PHE 8 HE1 PHE 8 2.207 -6.868 -13.494 63 HZ PHE 8 HZ PHE 8 0.710 -6.009 -15.286 64 H LEU 9 HN LEU 9 -0.387 -8.159 -8.757 65 HA LEU 9 HA LEU 9 -0.308 -9.998 -10.874 66 HB2 LEU 9 HB1 LEU 9 0.597 -10.175 -7.950 67 HB3 LEU 9 HB2 LEU 9 0.987 -11.411 -9.190 68 HG LEU 9 HG LEU 9 1.787 -8.433 -9.308 69 HD11 LEU 9 HD11 LEU 9 3.508 -10.896 -8.632 70 HD12 LEU 9 HD12 LEU 9 4.088 -9.195 -8.805 71 HD13 LEU 9 HD13 LEU 9 2.952 -9.628 -7.470 72 HD21 LEU 9 HD21 LEU 9 2.625 -10.771 -11.138 73 HD22 LEU 9 HD22 LEU 9 1.612 -9.353 -11.604 74 HD23 LEU 9 HD23 LEU 9 3.334 -9.116 -11.154 75 H SER 10 HN SER 10 -2.287 -9.836 -7.958 76 HA SER 10 HA SER 10 -3.259 -12.460 -7.991 77 HB2 SER 10 HB1 SER 10 -3.541 -10.810 -6.077 78 HB3 SER 10 HB2 SER 10 -4.751 -9.924 -7.067 79 HG SER 10 HG SER 10 -4.851 -12.547 -5.995 80 H ASN 11 HN ASN 11 -4.419 -9.462 -9.650 81 HA ASN 11 HA ASN 11 -6.683 -10.680 -10.802 82 HB2 ASN 11 HB1 ASN 11 -5.111 -8.140 -11.571 83 HB3 ASN 11 HB2 ASN 11 -6.675 -8.627 -12.331 84 HD21 ASN 11 HD21 ASN 11 -6.538 -6.169 -11.151 85 HD22 ASN 11 HD22 ASN 11 -7.466 -6.143 -9.682 86 H LEU 12 HN LEU 12 -3.298 -10.159 -11.878 87 HA LEU 12 HA LEU 12 -3.561 -10.866 -14.512 88 HB2 LEU 12 HB1 LEU 12 -1.603 -9.893 -12.887 89 HB3 LEU 12 HB2 LEU 12 -1.016 -11.570 -12.968 90 HG LEU 12 HG LEU 12 -1.610 -9.657 -15.291 91 HD11 LEU 12 HD11 LEU 12 0.364 -9.000 -13.915 92 HD12 LEU 12 HD12 LEU 12 1.099 -10.627 -14.165 93 HD13 LEU 12 HD13 LEU 12 0.867 -9.515 -15.568 94 HD21 LEU 12 HD21 LEU 12 -1.926 -11.975 -16.117 95 HD22 LEU 12 HD22 LEU 12 -0.395 -11.303 -16.777 96 HD23 LEU 12 HD23 LEU 12 -0.343 -12.476 -15.408 97 H PHE 13 HN PHE 13 -2.545 -12.856 -11.672 98 HA PHE 13 HA PHE 13 -2.823 -15.298 -13.261 99 HB2 PHE 13 HB1 PHE 13 -1.738 -14.930 -10.403 100 HB3 PHE 13 HB2 PHE 13 -1.596 -16.408 -11.435 101 HD1 PHE 13 HD1 PHE 13 -0.656 -15.514 -14.018 102 HD2 PHE 13 HD2 PHE 13 0.314 -13.935 -10.135 103 HE1 PHE 13 HE1 PHE 13 1.463 -14.619 -14.908 104 HE2 PHE 13 HE2 PHE 13 2.442 -13.057 -11.027 105 HZ PHE 13 HZ PHE 13 3.018 -13.383 -13.418 106 HN1 NH2 14 HN1 NH2 14 -5.302 -14.419 -13.072 107 HN2 NH2 14 HN2 NH2 14 -6.194 -15.151 -11.774 Start of MODEL 4 1 H1 PHE 1 HT1 PHE 1 1.791 0.076 0.115 2 H2 PHE 1 HT2 PHE 1 1.082 1.488 -0.496 3 H3 PHE 1 HT3 PHE 1 0.435 -0.029 -0.907 4 HA PHE 1 HA PHE 1 1.677 0.949 -2.678 5 HB2 PHE 1 HB1 PHE 1 4.111 1.268 -2.636 6 HB3 PHE 1 HB2 PHE 1 3.294 2.297 -1.423 7 HD1 PHE 1 HD2 PHE 1 3.289 1.481 1.051 8 HD2 PHE 1 HD1 PHE 1 5.904 -0.094 -1.980 9 HE1 PHE 1 HE2 PHE 1 4.838 0.684 2.798 10 HE2 PHE 1 HE1 PHE 1 7.468 -0.860 -0.227 11 HZ PHE 1 HZ PHE 1 6.935 -0.481 2.166 12 H LEU 2 HN LEU 2 2.927 -1.689 -0.515 13 HA LEU 2 HA LEU 2 3.492 -3.429 -2.671 14 HB2 LEU 2 HB1 LEU 2 2.903 -4.070 0.281 15 HB3 LEU 2 HB2 LEU 2 3.641 -5.195 -0.911 16 HG LEU 2 HG LEU 2 4.866 -2.575 0.134 17 HD11 LEU 2 HD11 LEU 2 5.633 -5.508 0.690 18 HD12 LEU 2 HD12 LEU 2 6.495 -4.044 1.297 19 HD13 LEU 2 HD13 LEU 2 4.808 -4.386 1.837 20 HD21 LEU 2 HD21 LEU 2 5.647 -2.948 -2.187 21 HD22 LEU 2 HD22 LEU 2 6.969 -3.323 -1.031 22 HD23 LEU 2 HD23 LEU 2 6.051 -4.667 -1.808 23 H SER 3 HN SER 3 0.588 -2.447 -1.063 24 HA SER 3 HA SER 3 -1.053 -4.665 -1.507 25 HB2 SER 3 HB1 SER 3 -2.926 -2.928 -1.249 26 HB3 SER 3 HB2 SER 3 -1.734 -2.979 0.097 27 HG SER 3 HG SER 3 -2.255 -0.874 -0.657 28 H HIS 4 HN HIS 4 -0.024 -1.951 -3.597 29 HA HIS 4 HA HIS 4 -1.984 -2.439 -5.579 30 HB2 HIS 4 HB1 HIS 4 0.665 -0.893 -5.779 31 HB3 HIS 4 HB2 HIS 4 -0.683 -0.838 -6.970 32 HD1 HIS 4 HD1 HIS 4 -3.115 -0.285 -5.383 33 HD2 HIS 4 HD2 HIS 4 0.571 1.449 -4.376 34 HE1 HIS 4 HE1 HIS 4 -3.615 1.794 -4.023 35 HE2 HIS 4 HE2 HIS 4 -1.373 2.821 -3.447 36 H ILE 5 HN ILE 5 1.327 -3.555 -4.917 37 HA ILE 5 HA ILE 5 1.830 -4.623 -7.472 38 HB ILE 5 HB ILE 5 3.069 -5.306 -4.760 39 HG12 ILE 5 HG11 ILE 5 3.921 -3.299 -6.941 40 HG13 ILE 5 HG12 ILE 5 3.251 -2.886 -5.329 41 HG21 ILE 5 HG21 ILE 5 4.006 -5.871 -7.659 42 HG22 ILE 5 HG22 ILE 5 4.971 -6.197 -6.169 43 HG23 ILE 5 HG23 ILE 5 3.459 -7.101 -6.460 44 HD11 ILE 5 HD11 ILE 5 5.661 -2.596 -5.225 45 HD12 ILE 5 HD12 ILE 5 5.234 -4.046 -4.242 46 HD13 ILE 5 HD13 ILE 5 5.963 -4.244 -5.880 47 H ALA 6 HN ALA 6 0.670 -5.994 -4.340 48 HA ALA 6 HA ALA 6 0.449 -8.633 -5.226 49 HB1 ALA 6 HB1 ALA 6 -0.945 -8.952 -3.162 50 HB2 ALA 6 HB2 ALA 6 0.527 -7.978 -2.813 51 HB3 ALA 6 HB3 ALA 6 -1.064 -7.157 -2.981 52 H GLY 7 HN GLY 7 -1.803 -5.862 -5.361 53 HA2 GLY 7 HA1 GLY 7 -4.050 -7.466 -5.985 54 HA3 GLY 7 HA2 GLY 7 -3.916 -5.672 -5.979 55 H PHE 8 HN PHE 8 -1.485 -6.325 -7.806 56 HA PHE 8 HA PHE 8 -2.902 -6.154 -10.356 57 HB2 PHE 8 HB1 PHE 8 -1.004 -4.566 -9.935 58 HB3 PHE 8 HB2 PHE 8 0.073 -5.926 -9.500 59 HD1 PHE 8 HD2 PHE 8 -2.147 -4.949 -12.442 60 HD2 PHE 8 HD1 PHE 8 1.604 -6.549 -11.082 61 HE1 PHE 8 HE2 PHE 8 -1.390 -5.184 -14.788 62 HE2 PHE 8 HE1 PHE 8 2.357 -6.787 -13.417 63 HZ PHE 8 HZ PHE 8 0.861 -6.102 -15.283 64 H LEU 9 HN LEU 9 -0.380 -8.139 -8.718 65 HA LEU 9 HA LEU 9 -0.142 -9.940 -10.856 66 HB2 LEU 9 HB1 LEU 9 0.680 -10.160 -7.913 67 HB3 LEU 9 HB2 LEU 9 1.180 -11.340 -9.175 68 HG LEU 9 HG LEU 9 1.806 -8.326 -9.285 69 HD11 LEU 9 HD11 LEU 9 4.105 -8.904 -8.577 70 HD12 LEU 9 HD12 LEU 9 2.902 -9.354 -7.309 71 HD13 LEU 9 HD13 LEU 9 3.627 -10.632 -8.358 72 HD21 LEU 9 HD21 LEU 9 3.508 -8.978 -10.993 73 HD22 LEU 9 HD22 LEU 9 2.941 -10.687 -10.915 74 HD23 LEU 9 HD23 LEU 9 1.846 -9.395 -11.536 75 H SER 10 HN SER 10 -2.157 -10.051 -7.889 76 HA SER 10 HA SER 10 -2.951 -12.737 -8.208 77 HB2 SER 10 HB1 SER 10 -3.130 -11.399 -6.054 78 HB3 SER 10 HB2 SER 10 -4.452 -10.439 -6.803 79 HG SER 10 HG SER 10 -4.372 -13.197 -6.141 80 H ASN 11 HN ASN 11 -4.179 -9.620 -9.421 81 HA ASN 11 HA ASN 11 -6.599 -10.532 -10.509 82 HB2 ASN 11 HB1 ASN 11 -6.211 -8.192 -9.882 83 HB3 ASN 11 HB2 ASN 11 -4.791 -8.085 -10.960 84 HD21 ASN 11 HD21 ASN 11 -5.130 -7.108 -12.882 85 HD22 ASN 11 HD22 ASN 11 -6.661 -6.841 -13.640 86 H LEU 12 HN LEU 12 -3.247 -10.184 -11.816 87 HA LEU 12 HA LEU 12 -3.810 -10.616 -14.462 88 HB2 LEU 12 HB1 LEU 12 -1.669 -9.842 -12.978 89 HB3 LEU 12 HB2 LEU 12 -1.148 -11.518 -13.240 90 HG LEU 12 HG LEU 12 -1.917 -9.429 -15.347 91 HD11 LEU 12 HD11 LEU 12 0.530 -9.280 -15.839 92 HD12 LEU 12 HD12 LEU 12 0.181 -8.882 -14.115 93 HD13 LEU 12 HD13 LEU 12 0.872 -10.490 -14.543 94 HD21 LEU 12 HD21 LEU 12 -2.331 -11.676 -16.312 95 HD22 LEU 12 HD22 LEU 12 -0.851 -10.974 -17.053 96 HD23 LEU 12 HD23 LEU 12 -0.702 -12.241 -15.780 97 H PHE 13 HN PHE 13 -2.552 -12.906 -11.964 98 HA PHE 13 HA PHE 13 -2.500 -15.029 -13.877 99 HB2 PHE 13 HB1 PHE 13 -1.976 -15.149 -10.853 100 HB3 PHE 13 HB2 PHE 13 -1.499 -16.390 -12.080 101 HD1 PHE 13 HD1 PHE 13 -0.398 -14.580 -14.291 102 HD2 PHE 13 HD2 PHE 13 0.073 -14.452 -10.012 103 HE1 PHE 13 HE1 PHE 13 1.719 -13.365 -14.558 104 HE2 PHE 13 HE2 PHE 13 2.210 -13.245 -10.293 105 HZ PHE 13 HZ PHE 13 3.030 -12.683 -12.566 106 HN1 NH2 14 HN1 NH2 14 -4.382 -14.459 -10.809 107 HN2 NH2 14 HN2 NH2 14 -5.599 -15.640 -11.168 Start of MODEL 5 1 H1 PHE 1 HT1 PHE 1 3.239 0.356 0.603 2 H2 PHE 1 HT2 PHE 1 4.412 0.177 1.819 3 H3 PHE 1 HT3 PHE 1 4.841 0.003 0.182 4 HA PHE 1 HA PHE 1 4.717 -2.104 1.236 5 HB2 PHE 1 HB1 PHE 1 2.946 -1.315 2.966 6 HB3 PHE 1 HB2 PHE 1 1.702 -1.500 1.682 7 HD1 PHE 1 HD2 PHE 1 4.511 -3.410 3.371 8 HD2 PHE 1 HD1 PHE 1 0.605 -3.588 1.580 9 HE1 PHE 1 HE2 PHE 1 4.335 -5.801 3.978 10 HE2 PHE 1 HE1 PHE 1 0.435 -5.975 2.188 11 HZ PHE 1 HZ PHE 1 2.300 -7.088 3.387 12 H LEU 2 HN LEU 2 3.552 -4.073 0.186 13 HA LEU 2 HA LEU 2 3.254 -3.501 -2.632 14 HB2 LEU 2 HB1 LEU 2 3.402 -5.995 -2.876 15 HB3 LEU 2 HB2 LEU 2 4.848 -5.235 -2.168 16 HG LEU 2 HG LEU 2 2.759 -6.345 -0.258 17 HD11 LEU 2 HD11 LEU 2 2.920 -8.102 -2.015 18 HD12 LEU 2 HD12 LEU 2 4.717 -8.123 -1.842 19 HD13 LEU 2 HD13 LEU 2 3.671 -8.643 -0.467 20 HD21 LEU 2 HD21 LEU 2 4.835 -5.251 0.675 21 HD22 LEU 2 HD22 LEU 2 4.771 -7.004 1.061 22 HD23 LEU 2 HD23 LEU 2 5.852 -6.410 -0.254 23 H SER 3 HN SER 3 1.087 -2.411 -1.494 24 HA SER 3 HA SER 3 -1.048 -4.236 -1.139 25 HB2 SER 3 HB1 SER 3 -1.108 -1.183 -1.619 26 HB3 SER 3 HB2 SER 3 -2.510 -2.200 -1.109 27 HG SER 3 HG SER 3 -0.153 -1.556 0.293 28 H HIS 4 HN HIS 4 -0.244 -1.767 -3.640 29 HA HIS 4 HA HIS 4 -2.217 -2.657 -5.453 30 HB2 HIS 4 HB1 HIS 4 -0.964 -1.072 -7.057 31 HB3 HIS 4 HB2 HIS 4 -1.702 -0.338 -5.600 32 HD1 HIS 4 HD1 HIS 4 -0.099 0.576 -3.783 33 HD2 HIS 4 HD2 HIS 4 1.896 -0.967 -7.137 34 HE1 HIS 4 HE1 HIS 4 2.318 1.317 -3.620 35 HE2 HIS 4 HE2 HIS 4 3.484 0.380 -5.667 36 H ILE 5 HN ILE 5 1.185 -3.388 -4.899 37 HA ILE 5 HA ILE 5 1.776 -4.496 -7.409 38 HB ILE 5 HB ILE 5 2.980 -5.082 -4.675 39 HG12 ILE 5 HG11 ILE 5 3.111 -2.678 -5.150 40 HG13 ILE 5 HG12 ILE 5 4.714 -3.460 -5.216 41 HG21 ILE 5 HG21 ILE 5 3.609 -6.865 -6.260 42 HG22 ILE 5 HG22 ILE 5 4.040 -5.655 -7.522 43 HG23 ILE 5 HG23 ILE 5 5.017 -5.781 -6.011 44 HD11 ILE 5 HD11 ILE 5 4.663 -3.432 -7.726 45 HD12 ILE 5 HD12 ILE 5 3.039 -2.649 -7.688 46 HD13 ILE 5 HD13 ILE 5 4.474 -1.785 -7.033 47 H ALA 6 HN ALA 6 0.676 -5.990 -4.279 48 HA ALA 6 HA ALA 6 0.705 -8.609 -5.282 49 HB1 ALA 6 HB1 ALA 6 -0.622 -9.173 -3.232 50 HB2 ALA 6 HB2 ALA 6 0.776 -8.114 -2.840 51 HB3 ALA 6 HB3 ALA 6 -0.877 -7.410 -2.929 52 H GLY 7 HN GLY 7 -1.751 -6.022 -5.283 53 HA2 GLY 7 HA1 GLY 7 -3.897 -7.732 -5.920 54 HA3 GLY 7 HA2 GLY 7 -3.856 -5.934 -5.968 55 H PHE 8 HN PHE 8 -1.545 -6.115 -7.735 56 HA PHE 8 HA PHE 8 -2.829 -6.046 -10.288 57 HB2 PHE 8 HB1 PHE 8 -0.957 -4.500 -9.786 58 HB3 PHE 8 HB2 PHE 8 0.113 -5.868 -9.360 59 HD1 PHE 8 HD1 PHE 8 -2.002 -4.823 -12.357 60 HD2 PHE 8 HD2 PHE 8 1.741 -6.344 -10.885 61 HE1 PHE 8 HE1 PHE 8 -1.106 -4.865 -14.664 62 HE2 PHE 8 HE2 PHE 8 2.631 -6.391 -13.182 63 HZ PHE 8 HZ PHE 8 1.212 -5.640 -15.084 64 H LEU 9 HN LEU 9 -0.375 -8.118 -8.715 65 HA LEU 9 HA LEU 9 -0.160 -9.949 -10.840 66 HB2 LEU 9 HB1 LEU 9 0.605 -10.132 -7.876 67 HB3 LEU 9 HB2 LEU 9 1.095 -11.331 -9.114 68 HG LEU 9 HG LEU 9 1.805 -8.326 -9.143 69 HD11 LEU 9 HD11 LEU 9 4.098 -8.999 -8.523 70 HD12 LEU 9 HD12 LEU 9 2.912 -9.497 -7.258 71 HD13 LEU 9 HD13 LEU 9 3.584 -10.725 -8.402 72 HD21 LEU 9 HD21 LEU 9 3.464 -8.893 -10.907 73 HD22 LEU 9 HD22 LEU 9 2.854 -10.587 -10.954 74 HD23 LEU 9 HD23 LEU 9 1.786 -9.220 -11.453 75 H SER 10 HN SER 10 -2.245 -9.816 -7.989 76 HA SER 10 HA SER 10 -3.203 -12.450 -8.115 77 HB2 SER 10 HB1 SER 10 -3.481 -10.879 -6.135 78 HB3 SER 10 HB2 SER 10 -4.694 -9.956 -7.089 79 HG SER 10 HG SER 10 -4.795 -12.644 -6.174 80 H ASN 11 HN ASN 11 -4.351 -9.395 -9.681 81 HA ASN 11 HA ASN 11 -6.676 -10.518 -10.790 82 HB2 ASN 11 HB1 ASN 11 -5.005 -8.054 -11.593 83 HB3 ASN 11 HB2 ASN 11 -6.591 -8.472 -12.351 84 HD21 ASN 11 HD21 ASN 11 -6.172 -6.019 -11.040 85 HD22 ASN 11 HD22 ASN 11 -7.175 -5.962 -9.622 86 H LEU 12 HN LEU 12 -3.263 -10.322 -11.969 87 HA LEU 12 HA LEU 12 -3.793 -11.165 -14.580 88 HB2 LEU 12 HB1 LEU 12 -1.421 -11.025 -12.639 89 HB3 LEU 12 HB2 LEU 12 -1.221 -11.792 -14.231 90 HG LEU 12 HG LEU 12 -2.208 -8.910 -13.875 91 HD11 LEU 12 HD11 LEU 12 0.134 -8.237 -14.499 92 HD12 LEU 12 HD12 LEU 12 0.040 -9.066 -12.903 93 HD13 LEU 12 HD13 LEU 12 0.655 -9.956 -14.350 94 HD21 LEU 12 HD21 LEU 12 -1.511 -8.668 -16.273 95 HD22 LEU 12 HD22 LEU 12 -1.074 -10.417 -16.323 96 HD23 LEU 12 HD23 LEU 12 -2.794 -9.918 -16.090 97 H PHE 13 HN PHE 13 -2.505 -12.840 -11.627 98 HA PHE 13 HA PHE 13 -2.767 -15.393 -13.006 99 HB2 PHE 13 HB1 PHE 13 -1.554 -14.827 -10.244 100 HB3 PHE 13 HB2 PHE 13 -1.317 -16.300 -11.268 101 HD1 PHE 13 HD2 PHE 13 -0.719 -15.041 -13.966 102 HD2 PHE 13 HD1 PHE 13 0.547 -13.928 -10.004 103 HE1 PHE 13 HE2 PHE 13 1.224 -13.862 -14.911 104 HE2 PHE 13 HE1 PHE 13 2.512 -12.785 -10.958 105 HZ PHE 13 HZ PHE 13 2.835 -12.708 -13.419 106 HN1 NH2 14 HN1 NH2 14 -5.279 -14.759 -12.744 107 HN2 NH2 14 HN2 NH2 14 -6.039 -15.443 -11.339 Start of MODEL 6 1 H1 PHE 1 HT1 PHE 1 0.882 0.685 -3.584 2 H2 PHE 1 HT2 PHE 1 1.766 1.564 -2.435 3 H3 PHE 1 HT3 PHE 1 1.944 1.918 -4.087 4 HA PHE 1 HA PHE 1 2.834 -0.279 -4.448 5 HB2 PHE 1 HB1 PHE 1 4.241 1.863 -3.896 6 HB3 PHE 1 HB2 PHE 1 4.385 1.227 -2.220 7 HD1 PHE 1 HD2 PHE 1 4.679 -0.305 -5.710 8 HD2 PHE 1 HD1 PHE 1 6.567 0.485 -1.926 9 HE1 PHE 1 HE2 PHE 1 6.680 -1.541 -6.448 10 HE2 PHE 1 HE1 PHE 1 8.577 -0.740 -2.679 11 HZ PHE 1 HZ PHE 1 8.635 -1.764 -4.938 12 H LEU 2 HN LEU 2 3.859 -2.233 -3.429 13 HA LEU 2 HA LEU 2 3.822 -4.018 -2.249 14 HB2 LEU 2 HB1 LEU 2 2.818 -2.348 0.108 15 HB3 LEU 2 HB2 LEU 2 2.930 -4.128 0.182 16 HG LEU 2 HG LEU 2 4.815 -3.075 1.261 17 HD11 LEU 2 HD11 LEU 2 5.730 -4.577 -1.273 18 HD12 LEU 2 HD12 LEU 2 6.631 -4.409 0.276 19 HD13 LEU 2 HD13 LEU 2 5.084 -5.334 0.233 20 HD21 LEU 2 HD21 LEU 2 5.018 -0.994 -0.127 21 HD22 LEU 2 HD22 LEU 2 6.589 -1.847 0.129 22 HD23 LEU 2 HD23 LEU 2 5.742 -1.989 -1.452 23 H SER 3 HN SER 3 0.811 -2.411 -1.139 24 HA SER 3 HA SER 3 -0.743 -4.736 -1.422 25 HB2 SER 3 HB1 SER 3 -2.690 -3.171 -0.955 26 HB3 SER 3 HB2 SER 3 -1.355 -3.068 0.247 27 HG SER 3 HG SER 3 -2.050 -1.036 -0.376 28 H HIS 4 HN HIS 4 -0.066 -1.956 -3.529 29 HA HIS 4 HA HIS 4 -2.116 -2.544 -5.389 30 HB2 HIS 4 HB1 HIS 4 0.392 -0.796 -5.674 31 HB3 HIS 4 HB2 HIS 4 -0.971 -0.862 -6.851 32 HD1 HIS 4 HD1 HIS 4 -0.853 1.803 -6.151 33 HD2 HIS 4 HD2 HIS 4 -2.559 -0.828 -3.356 34 HE1 HIS 4 HE1 HIS 4 -2.237 3.197 -4.554 35 HE2 HIS 4 HE2 HIS 4 -3.264 1.574 -2.900 36 H ILE 5 HN ILE 5 1.240 -3.576 -4.915 37 HA ILE 5 HA ILE 5 1.609 -4.556 -7.546 38 HB ILE 5 HB ILE 5 3.106 -5.150 -4.946 39 HG12 ILE 5 HG11 ILE 5 3.201 -2.748 -5.449 40 HG13 ILE 5 HG12 ILE 5 4.782 -3.537 -5.719 41 HG21 ILE 5 HG21 ILE 5 3.802 -5.744 -7.900 42 HG22 ILE 5 HG22 ILE 5 4.959 -5.878 -6.521 43 HG23 ILE 5 HG23 ILE 5 3.512 -6.942 -6.587 44 HD11 ILE 5 HD11 ILE 5 2.790 -2.693 -7.935 45 HD12 ILE 5 HD12 ILE 5 4.330 -1.876 -7.501 46 HD13 ILE 5 HD13 ILE 5 4.365 -3.526 -8.213 47 H ALA 6 HN ALA 6 0.712 -5.930 -4.340 48 HA ALA 6 HA ALA 6 0.541 -8.592 -5.157 49 HB1 ALA 6 HB1 ALA 6 -0.829 -8.887 -3.070 50 HB2 ALA 6 HB2 ALA 6 0.633 -7.883 -2.760 51 HB3 ALA 6 HB3 ALA 6 -0.975 -7.092 -2.929 52 H GLY 7 HN GLY 7 -1.770 -5.883 -5.255 53 HA2 GLY 7 HA1 GLY 7 -3.986 -7.506 -5.947 54 HA3 GLY 7 HA2 GLY 7 -3.888 -5.715 -5.833 55 H PHE 8 HN PHE 8 -1.409 -6.368 -7.730 56 HA PHE 8 HA PHE 8 -2.852 -5.985 -10.237 57 HB2 PHE 8 HB1 PHE 8 -0.939 -4.468 -9.747 58 HB3 PHE 8 HB2 PHE 8 0.124 -5.863 -9.398 59 HD1 PHE 8 HD2 PHE 8 -2.084 -4.668 -12.264 60 HD2 PHE 8 HD1 PHE 8 1.649 -6.392 -11.007 61 HE1 PHE 8 HE2 PHE 8 -1.298 -4.695 -14.612 62 HE2 PHE 8 HE1 PHE 8 2.431 -6.424 -13.342 63 HZ PHE 8 HZ PHE 8 0.961 -5.562 -15.160 64 H LEU 9 HN LEU 9 -0.382 -8.088 -8.703 65 HA LEU 9 HA LEU 9 -0.208 -9.867 -10.867 66 HB2 LEU 9 HB1 LEU 9 0.651 -10.097 -7.933 67 HB3 LEU 9 HB2 LEU 9 1.109 -11.272 -9.205 68 HG LEU 9 HG LEU 9 1.802 -8.263 -9.194 69 HD11 LEU 9 HD11 LEU 9 4.124 -8.950 -8.697 70 HD12 LEU 9 HD12 LEU 9 2.994 -9.483 -7.393 71 HD13 LEU 9 HD13 LEU 9 3.614 -10.679 -8.599 72 HD21 LEU 9 HD21 LEU 9 3.394 -8.779 -11.038 73 HD22 LEU 9 HD22 LEU 9 2.772 -10.467 -11.115 74 HD23 LEU 9 HD23 LEU 9 1.695 -9.081 -11.527 75 H SER 10 HN SER 10 -2.234 -9.862 -7.949 76 HA SER 10 HA SER 10 -3.117 -12.516 -8.157 77 HB2 SER 10 HB1 SER 10 -5.046 -11.831 -6.725 78 HB3 SER 10 HB2 SER 10 -3.476 -11.223 -6.094 79 HG SER 10 HG SER 10 -5.483 -9.789 -7.491 80 H ASN 11 HN ASN 11 -4.203 -9.520 -9.796 81 HA ASN 11 HA ASN 11 -6.616 -10.633 -10.753 82 HB2 ASN 11 HB1 ASN 11 -5.022 -8.144 -11.623 83 HB3 ASN 11 HB2 ASN 11 -6.656 -8.574 -12.260 84 HD21 ASN 11 HD21 ASN 11 -6.650 -6.186 -11.234 85 HD22 ASN 11 HD22 ASN 11 -7.306 -6.103 -9.628 86 H LEU 12 HN LEU 12 -3.246 -10.404 -12.002 87 HA LEU 12 HA LEU 12 -3.808 -11.253 -14.612 88 HB2 LEU 12 HB1 LEU 12 -1.399 -11.090 -12.709 89 HB3 LEU 12 HB2 LEU 12 -1.226 -11.810 -14.325 90 HG LEU 12 HG LEU 12 -2.254 -8.958 -13.858 91 HD11 LEU 12 HD11 LEU 12 0.026 -9.112 -12.954 92 HD12 LEU 12 HD12 LEU 12 0.612 -9.936 -14.451 93 HD13 LEU 12 HD13 LEU 12 0.059 -8.222 -14.520 94 HD21 LEU 12 HD21 LEU 12 -1.629 -8.634 -16.267 95 HD22 LEU 12 HD22 LEU 12 -1.162 -10.372 -16.378 96 HD23 LEU 12 HD23 LEU 12 -2.883 -9.912 -16.086 97 H PHE 13 HN PHE 13 -2.454 -12.871 -11.657 98 HA PHE 13 HA PHE 13 -2.712 -15.449 -12.992 99 HB2 PHE 13 HB1 PHE 13 -1.464 -14.822 -10.257 100 HB3 PHE 13 HB2 PHE 13 -1.228 -16.311 -11.257 101 HD1 PHE 13 HD1 PHE 13 -0.659 -15.181 -13.975 102 HD2 PHE 13 HD2 PHE 13 0.585 -13.807 -10.091 103 HE1 PHE 13 HE1 PHE 13 1.240 -13.994 -14.998 104 HE2 PHE 13 HE2 PHE 13 2.505 -12.652 -11.120 105 HZ PHE 13 HZ PHE 13 2.812 -12.699 -13.583 106 HN1 NH2 14 HN1 NH2 14 -5.226 -14.798 -12.696 107 HN2 NH2 14 HN2 NH2 14 -5.962 -15.475 -11.276 Start of MODEL 7 1 H1 PHE 1 HT1 PHE 1 2.178 1.825 0.654 2 H2 PHE 1 HT2 PHE 1 0.948 0.726 0.241 3 H3 PHE 1 HT3 PHE 1 1.889 0.462 1.626 4 HA PHE 1 HA PHE 1 2.817 0.408 -1.159 5 HB2 PHE 1 HB1 PHE 1 4.489 1.326 0.595 6 HB3 PHE 1 HB2 PHE 1 4.370 -0.253 1.448 7 HD1 PHE 1 HD1 PHE 1 4.780 0.786 -2.211 8 HD2 PHE 1 HD2 PHE 1 6.364 -1.400 1.145 9 HE1 PHE 1 HE1 PHE 1 6.631 -0.040 -3.616 10 HE2 PHE 1 HE2 PHE 1 8.224 -2.208 -0.269 11 HZ PHE 1 HZ PHE 1 8.357 -1.537 -2.653 12 H LEU 2 HN LEU 2 3.521 -1.784 -1.865 13 HA LEU 2 HA LEU 2 3.429 -3.893 -2.134 14 HB2 LEU 2 HB1 LEU 2 2.384 -4.312 0.700 15 HB3 LEU 2 HB2 LEU 2 3.000 -5.583 -0.403 16 HG LEU 2 HG LEU 2 4.648 -3.246 0.728 17 HD11 LEU 2 HD11 LEU 2 3.976 -4.898 2.466 18 HD12 LEU 2 HD12 LEU 2 4.658 -6.237 1.467 19 HD13 LEU 2 HD13 LEU 2 5.748 -4.965 2.139 20 HD21 LEU 2 HD21 LEU 2 5.564 -3.942 -1.474 21 HD22 LEU 2 HD22 LEU 2 6.636 -4.508 -0.149 22 HD23 LEU 2 HD23 LEU 2 5.532 -5.676 -0.967 23 H SER 3 HN SER 3 0.430 -2.464 -0.938 24 HA SER 3 HA SER 3 -1.235 -4.627 -1.398 25 HB2 SER 3 HB1 SER 3 -3.102 -2.888 -1.303 26 HB3 SER 3 HB2 SER 3 -1.951 -2.861 0.081 27 HG SER 3 HG SER 3 -2.433 -0.802 -0.772 28 H HIS 4 HN HIS 4 -0.466 -1.831 -3.522 29 HA HIS 4 HA HIS 4 -2.234 -2.643 -5.563 30 HB2 HIS 4 HB1 HIS 4 -1.078 -0.925 -6.961 31 HB3 HIS 4 HB2 HIS 4 -1.667 -0.299 -5.385 32 HD1 HIS 4 HD1 HIS 4 1.462 -0.906 -7.346 33 HD2 HIS 4 HD2 HIS 4 0.370 0.524 -3.554 34 HE1 HIS 4 HE1 HIS 4 3.501 0.226 -6.361 35 HE2 HIS 4 HE2 HIS 4 2.798 1.104 -4.092 36 H ILE 5 HN ILE 5 1.143 -3.259 -4.859 37 HA ILE 5 HA ILE 5 1.922 -4.288 -7.348 38 HB ILE 5 HB ILE 5 3.063 -4.955 -4.578 39 HG12 ILE 5 HG11 ILE 5 3.776 -2.677 -6.525 40 HG13 ILE 5 HG12 ILE 5 2.955 -2.499 -4.934 41 HG21 ILE 5 HG21 ILE 5 4.256 -5.148 -7.431 42 HG22 ILE 5 HG22 ILE 5 5.154 -5.474 -5.902 43 HG23 ILE 5 HG23 ILE 5 3.799 -6.535 -6.373 44 HD11 ILE 5 HD11 ILE 5 5.847 -3.483 -5.359 45 HD12 ILE 5 HD12 ILE 5 5.317 -1.901 -4.696 46 HD13 ILE 5 HD13 ILE 5 4.992 -3.413 -3.773 47 H ALA 6 HN ALA 6 0.815 -5.904 -4.305 48 HA ALA 6 HA ALA 6 1.007 -8.504 -5.338 49 HB1 ALA 6 HB1 ALA 6 -0.319 -9.136 -3.297 50 HB2 ALA 6 HB2 ALA 6 1.019 -8.002 -2.890 51 HB3 ALA 6 HB3 ALA 6 -0.668 -7.387 -3.003 52 H GLY 7 HN GLY 7 -1.582 -6.065 -5.264 53 HA2 GLY 7 HA1 GLY 7 -3.641 -7.867 -5.926 54 HA3 GLY 7 HA2 GLY 7 -3.705 -6.067 -5.887 55 H PHE 8 HN PHE 8 -1.369 -6.173 -7.756 56 HA PHE 8 HA PHE 8 -2.720 -6.046 -10.274 57 HB2 PHE 8 HB1 PHE 8 -0.777 -4.580 -9.806 58 HB3 PHE 8 HB2 PHE 8 0.240 -5.992 -9.396 59 HD1 PHE 8 HD1 PHE 8 -1.823 -4.773 -12.359 60 HD2 PHE 8 HD2 PHE 8 1.782 -6.630 -10.933 61 HE1 PHE 8 HE1 PHE 8 -0.957 -4.886 -14.678 62 HE2 PHE 8 HE2 PHE 8 2.640 -6.762 -13.233 63 HZ PHE 8 HZ PHE 8 1.275 -5.872 -15.124 64 H LEU 9 HN LEU 9 -0.370 -8.223 -8.720 65 HA LEU 9 HA LEU 9 -0.223 -10.079 -10.832 66 HB2 LEU 9 HB1 LEU 9 0.506 -10.312 -7.860 67 HB3 LEU 9 HB2 LEU 9 1.001 -11.479 -9.126 68 HG LEU 9 HG LEU 9 1.739 -8.480 -9.050 69 HD11 LEU 9 HD11 LEU 9 4.020 -9.193 -8.423 70 HD12 LEU 9 HD12 LEU 9 2.806 -9.684 -7.180 71 HD13 LEU 9 HD13 LEU 9 3.475 -10.913 -8.324 72 HD21 LEU 9 HD21 LEU 9 1.755 -9.324 -11.388 73 HD22 LEU 9 HD22 LEU 9 3.419 -8.994 -10.803 74 HD23 LEU 9 HD23 LEU 9 2.828 -10.690 -10.902 75 H SER 10 HN SER 10 -2.256 -9.858 -7.927 76 HA SER 10 HA SER 10 -3.386 -12.415 -8.066 77 HB2 SER 10 HB1 SER 10 -4.604 -9.793 -7.009 78 HB3 SER 10 HB2 SER 10 -5.298 -11.434 -6.722 79 HG SER 10 HG SER 10 -3.510 -11.978 -5.576 80 H ASN 11 HN ASN 11 -4.242 -9.352 -9.758 81 HA ASN 11 HA ASN 11 -6.690 -10.323 -10.767 82 HB2 ASN 11 HB1 ASN 11 -4.871 -8.016 -11.709 83 HB3 ASN 11 HB2 ASN 11 -6.514 -8.344 -12.379 84 HD21 ASN 11 HD21 ASN 11 -5.876 -5.875 -11.222 85 HD22 ASN 11 HD22 ASN 11 -6.770 -5.677 -9.748 86 H LEU 12 HN LEU 12 -3.283 -10.415 -11.953 87 HA LEU 12 HA LEU 12 -3.900 -11.175 -14.570 88 HB2 LEU 12 HB1 LEU 12 -1.488 -11.209 -12.670 89 HB3 LEU 12 HB2 LEU 12 -1.358 -11.930 -14.289 90 HG LEU 12 HG LEU 12 -2.182 -9.015 -13.814 91 HD11 LEU 12 HD11 LEU 12 0.087 -9.351 -12.911 92 HD12 LEU 12 HD12 LEU 12 0.602 -10.207 -14.413 93 HD13 LEU 12 HD13 LEU 12 0.184 -8.455 -14.472 94 HD21 LEU 12 HD21 LEU 12 -2.873 -9.920 -16.048 95 HD22 LEU 12 HD22 LEU 12 -1.532 -8.731 -16.221 96 HD23 LEU 12 HD23 LEU 12 -1.188 -10.497 -16.337 97 H PHE 13 HN PHE 13 -2.576 -13.010 -11.728 98 HA PHE 13 HA PHE 13 -2.747 -15.424 -13.300 99 HB2 PHE 13 HB1 PHE 13 -1.728 -15.105 -10.422 100 HB3 PHE 13 HB2 PHE 13 -1.406 -16.480 -11.552 101 HD1 PHE 13 HD1 PHE 13 -0.669 -15.128 -14.095 102 HD2 PHE 13 HD2 PHE 13 0.285 -14.055 -10.036 103 HE1 PHE 13 HE1 PHE 13 1.271 -13.836 -14.888 104 HE2 PHE 13 HE2 PHE 13 2.251 -12.803 -10.836 105 HZ PHE 13 HZ PHE 13 2.723 -12.645 -13.272 106 HN1 NH2 14 HN1 NH2 14 -4.005 -14.338 -10.060 107 HN2 NH2 14 HN2 NH2 14 -5.297 -15.495 -10.006 Start of MODEL 8 1 H1 PHE 1 HT1 PHE 1 2.338 2.028 -4.667 2 H2 PHE 1 HT2 PHE 1 1.109 0.892 -4.380 3 H3 PHE 1 HT3 PHE 1 1.793 1.749 -3.084 4 HA PHE 1 HA PHE 1 3.113 -0.235 -4.795 5 HB2 PHE 1 HB1 PHE 1 4.538 1.822 -4.039 6 HB3 PHE 1 HB2 PHE 1 4.305 1.256 -2.347 7 HD1 PHE 1 HD2 PHE 1 5.187 -0.381 -5.683 8 HD2 PHE 1 HD1 PHE 1 6.293 0.298 -1.580 9 HE1 PHE 1 HE2 PHE 1 7.163 -1.823 -5.975 10 HE2 PHE 1 HE1 PHE 1 8.279 -1.139 -1.885 11 HZ PHE 1 HZ PHE 1 8.714 -2.211 -4.079 12 H LEU 2 HN LEU 2 3.995 -2.087 -3.427 13 HA LEU 2 HA LEU 2 3.904 -3.756 -2.153 14 HB2 LEU 2 HB1 LEU 2 2.468 -2.027 -0.071 15 HB3 LEU 2 HB2 LEU 2 3.123 -3.673 0.223 16 HG LEU 2 HG LEU 2 4.761 -1.199 -0.577 17 HD11 LEU 2 HD11 LEU 2 3.822 -1.005 1.709 18 HD12 LEU 2 HD12 LEU 2 4.497 -2.621 2.143 19 HD13 LEU 2 HD13 LEU 2 5.608 -1.252 1.764 20 HD21 LEU 2 HD21 LEU 2 6.765 -2.598 0.040 21 HD22 LEU 2 HD22 LEU 2 5.693 -4.036 0.216 22 HD23 LEU 2 HD23 LEU 2 5.899 -3.245 -1.394 23 H SER 3 HN SER 3 0.809 -2.361 -1.253 24 HA SER 3 HA SER 3 -0.549 -4.843 -1.410 25 HB2 SER 3 HB1 SER 3 -1.129 -3.032 0.264 26 HB3 SER 3 HB2 SER 3 -1.682 -1.989 -1.093 27 HG SER 3 HG SER 3 -2.770 -4.417 -0.120 28 H HIS 4 HN HIS 4 -0.145 -1.988 -3.452 29 HA HIS 4 HA HIS 4 -2.185 -2.592 -5.307 30 HB2 HIS 4 HB1 HIS 4 0.271 -0.749 -5.509 31 HB3 HIS 4 HB2 HIS 4 -1.060 -0.823 -6.714 32 HD1 HIS 4 HD1 HIS 4 -0.726 -0.029 -2.939 33 HD2 HIS 4 HD2 HIS 4 -3.107 0.896 -6.273 34 HE1 HIS 4 HE1 HIS 4 -2.358 1.753 -2.217 35 HE2 HIS 4 HE2 HIS 4 -3.785 2.282 -4.240 36 H ILE 5 HN ILE 5 1.232 -3.494 -4.929 37 HA ILE 5 HA ILE 5 1.573 -4.405 -7.588 38 HB ILE 5 HB ILE 5 3.162 -4.984 -5.040 39 HG12 ILE 5 HG11 ILE 5 3.139 -2.572 -5.499 40 HG13 ILE 5 HG12 ILE 5 4.746 -3.288 -5.819 41 HG21 ILE 5 HG21 ILE 5 3.799 -5.494 -8.022 42 HG22 ILE 5 HG22 ILE 5 5.006 -5.587 -6.682 43 HG23 ILE 5 HG23 ILE 5 3.614 -6.723 -6.715 44 HD11 ILE 5 HD11 ILE 5 2.671 -2.489 -7.975 45 HD12 ILE 5 HD12 ILE 5 4.178 -1.607 -7.547 46 HD13 ILE 5 HD13 ILE 5 4.280 -3.237 -8.300 47 H ALA 6 HN ALA 6 0.803 -5.873 -4.393 48 HA ALA 6 HA ALA 6 0.786 -8.531 -5.270 49 HB1 ALA 6 HB1 ALA 6 -0.738 -7.189 -2.946 50 HB2 ALA 6 HB2 ALA 6 -0.476 -8.967 -3.142 51 HB3 ALA 6 HB3 ALA 6 0.924 -7.871 -2.857 52 H GLY 7 HN GLY 7 -1.679 -5.964 -5.213 53 HA2 GLY 7 HA1 GLY 7 -3.822 -7.705 -5.844 54 HA3 GLY 7 HA2 GLY 7 -3.833 -5.912 -5.692 55 H PHE 8 HN PHE 8 -1.456 -6.167 -7.662 56 HA PHE 8 HA PHE 8 -2.934 -5.906 -10.134 57 HB2 PHE 8 HB1 PHE 8 -0.987 -4.413 -9.800 58 HB3 PHE 8 HB2 PHE 8 0.070 -5.805 -9.420 59 HD1 PHE 8 HD2 PHE 8 -2.091 -4.474 -12.248 60 HD2 PHE 8 HD1 PHE 8 1.374 -6.731 -11.078 61 HE1 PHE 8 HE2 PHE 8 -1.446 -4.727 -14.626 62 HE2 PHE 8 HE1 PHE 8 2.011 -6.998 -13.442 63 HZ PHE 8 HZ PHE 8 0.602 -5.989 -15.232 64 H LEU 9 HN LEU 9 -0.403 -8.031 -8.740 65 HA LEU 9 HA LEU 9 -0.367 -9.868 -10.839 66 HB2 LEU 9 HB1 LEU 9 0.491 -10.063 -7.898 67 HB3 LEU 9 HB2 LEU 9 0.869 -11.319 -9.114 68 HG LEU 9 HG LEU 9 1.736 -8.365 -9.284 69 HD11 LEU 9 HD11 LEU 9 3.392 -10.824 -8.452 70 HD12 LEU 9 HD12 LEU 9 4.009 -9.143 -8.685 71 HD13 LEU 9 HD13 LEU 9 2.825 -9.493 -7.370 72 HD21 LEU 9 HD21 LEU 9 1.609 -9.373 -11.549 73 HD22 LEU 9 HD22 LEU 9 3.320 -9.125 -11.062 74 HD23 LEU 9 HD23 LEU 9 2.603 -10.777 -11.002 75 H SER 10 HN SER 10 -2.404 -9.659 -7.995 76 HA SER 10 HA SER 10 -3.458 -12.256 -8.013 77 HB2 SER 10 HB1 SER 10 -4.748 -9.597 -7.135 78 HB3 SER 10 HB2 SER 10 -5.460 -11.226 -6.823 79 HG SER 10 HG SER 10 -3.005 -10.181 -5.872 80 H ASN 11 HN ASN 11 -4.220 -9.402 -10.051 81 HA ASN 11 HA ASN 11 -6.632 -10.485 -11.057 82 HB2 ASN 11 HB1 ASN 11 -4.794 -8.337 -12.287 83 HB3 ASN 11 HB2 ASN 11 -6.475 -8.711 -12.818 84 HD21 ASN 11 HD21 ASN 11 -5.128 -6.229 -11.580 85 HD22 ASN 11 HD22 ASN 11 -6.172 -5.790 -10.264 86 H LEU 12 HN LEU 12 -3.160 -10.506 -12.090 87 HA LEU 12 HA LEU 12 -3.584 -11.537 -14.634 88 HB2 LEU 12 HB1 LEU 12 -1.272 -11.105 -12.688 89 HB3 LEU 12 HB2 LEU 12 -1.013 -12.160 -14.093 90 HG LEU 12 HG LEU 12 -1.756 -10.326 -15.628 91 HD11 LEU 12 HD11 LEU 12 -3.037 -8.858 -14.041 92 HD12 LEU 12 HD12 LEU 12 -1.499 -8.490 -13.166 93 HD13 LEU 12 HD13 LEU 12 -1.717 -7.967 -14.872 94 HD21 LEU 12 HD21 LEU 12 0.415 -9.098 -15.511 95 HD22 LEU 12 HD22 LEU 12 0.685 -9.717 -13.838 96 HD23 LEU 12 HD23 LEU 12 0.644 -10.865 -15.229 97 H PHE 13 HN PHE 13 -2.375 -13.064 -11.566 98 HA PHE 13 HA PHE 13 -2.321 -15.627 -12.863 99 HB2 PHE 13 HB1 PHE 13 -1.795 -14.899 -9.919 100 HB3 PHE 13 HB2 PHE 13 -1.396 -16.472 -10.715 101 HD1 PHE 13 HD1 PHE 13 -0.161 -15.713 -13.279 102 HD2 PHE 13 HD2 PHE 13 0.206 -13.859 -9.411 103 HE1 PHE 13 HE1 PHE 13 2.024 -14.786 -13.927 104 HE2 PHE 13 HE2 PHE 13 2.413 -12.960 -10.061 105 HZ PHE 13 HZ PHE 13 3.320 -13.404 -12.326 106 HN1 NH2 14 HN1 NH2 14 -5.420 -15.400 -10.092 107 HN2 NH2 14 HN2 NH2 14 -4.154 -14.218 -10.051 Start of MODEL 9 1 H1 PHE 1 HT1 PHE 1 1.301 0.821 -4.489 2 H2 PHE 1 HT2 PHE 1 1.997 1.656 -3.185 3 H3 PHE 1 HT3 PHE 1 2.614 1.867 -4.752 4 HA PHE 1 HA PHE 1 3.244 -0.440 -4.815 5 HB2 PHE 1 HB1 PHE 1 4.764 1.543 -4.037 6 HB3 PHE 1 HB2 PHE 1 4.442 1.012 -2.349 7 HD1 PHE 1 HD1 PHE 1 5.343 -0.698 -5.642 8 HD2 PHE 1 HD2 PHE 1 6.320 -0.075 -1.498 9 HE1 PHE 1 HE1 PHE 1 7.226 -2.275 -5.847 10 HE2 PHE 1 HE2 PHE 1 8.215 -1.645 -1.715 11 HZ PHE 1 HZ PHE 1 8.667 -2.756 -3.885 12 H LEU 2 HN LEU 2 3.966 -2.316 -3.375 13 HA LEU 2 HA LEU 2 3.738 -3.944 -2.059 14 HB2 LEU 2 HB1 LEU 2 2.328 -2.070 -0.088 15 HB3 LEU 2 HB2 LEU 2 2.846 -3.750 0.277 16 HG LEU 2 HG LEU 2 4.687 -1.412 -0.486 17 HD11 LEU 2 HD11 LEU 2 4.248 -2.807 2.229 18 HD12 LEU 2 HD12 LEU 2 5.449 -1.509 1.880 19 HD13 LEU 2 HD13 LEU 2 3.683 -1.155 1.775 20 HD21 LEU 2 HD21 LEU 2 6.571 -2.939 0.204 21 HD22 LEU 2 HD22 LEU 2 5.399 -4.301 0.350 22 HD23 LEU 2 HD23 LEU 2 5.712 -3.536 -1.255 23 H SER 3 HN SER 3 0.689 -2.366 -1.317 24 HA SER 3 HA SER 3 -0.794 -4.775 -1.511 25 HB2 SER 3 HB1 SER 3 -1.773 -1.860 -1.270 26 HB3 SER 3 HB2 SER 3 -2.793 -3.334 -1.030 27 HG SER 3 HG SER 3 -2.023 -2.485 0.910 28 H HIS 4 HN HIS 4 -0.111 -2.007 -3.582 29 HA HIS 4 HA HIS 4 -2.114 -2.524 -5.508 30 HB2 HIS 4 HB1 HIS 4 0.446 -0.818 -5.600 31 HB3 HIS 4 HB2 HIS 4 -0.807 -0.851 -6.887 32 HD1 HIS 4 HD1 HIS 4 -0.660 0.013 -3.117 33 HD2 HIS 4 HD2 HIS 4 -2.798 0.955 -6.608 34 HE1 HIS 4 HE1 HIS 4 -2.261 1.876 -2.530 35 HE2 HIS 4 HE2 HIS 4 -3.526 2.428 -4.652 36 H ILE 5 HN ILE 5 1.217 -3.610 -4.922 37 HA ILE 5 HA ILE 5 1.639 -4.604 -7.541 38 HB ILE 5 HB ILE 5 3.069 -5.202 -4.908 39 HG12 ILE 5 HG11 ILE 5 3.207 -2.808 -5.453 40 HG13 ILE 5 HG12 ILE 5 4.784 -3.626 -5.659 41 HG21 ILE 5 HG21 ILE 5 4.943 -5.979 -6.440 42 HG22 ILE 5 HG22 ILE 5 3.480 -7.024 -6.505 43 HG23 ILE 5 HG23 ILE 5 3.805 -5.856 -7.837 44 HD11 ILE 5 HD11 ILE 5 4.437 -3.651 -8.167 45 HD12 ILE 5 HD12 ILE 5 2.874 -2.778 -7.944 46 HD13 ILE 5 HD13 ILE 5 4.421 -1.991 -7.478 47 H ALA 6 HN ALA 6 0.634 -5.953 -4.356 48 HA ALA 6 HA ALA 6 0.438 -8.615 -5.178 49 HB1 ALA 6 HB1 ALA 6 -1.001 -8.886 -3.131 50 HB2 ALA 6 HB2 ALA 6 0.472 -7.917 -2.778 51 HB3 ALA 6 HB3 ALA 6 -1.109 -7.089 -2.990 52 H GLY 7 HN GLY 7 -1.830 -5.867 -5.346 53 HA2 GLY 7 HA1 GLY 7 -4.043 -7.485 -6.082 54 HA3 GLY 7 HA2 GLY 7 -3.939 -5.691 -5.986 55 H PHE 8 HN PHE 8 -1.407 -6.402 -7.806 56 HA PHE 8 HA PHE 8 -2.785 -6.114 -10.373 57 HB2 PHE 8 HB1 PHE 8 -0.844 -4.593 -9.878 58 HB3 PHE 8 HB2 PHE 8 0.192 -5.998 -9.497 59 HD1 PHE 8 HD1 PHE 8 -1.981 -4.762 -12.367 60 HD2 PHE 8 HD2 PHE 8 1.642 -6.715 -11.125 61 HE1 PHE 8 HE1 PHE 8 -1.272 -4.960 -14.732 62 HE2 PHE 8 HE2 PHE 8 2.345 -6.924 -13.480 63 HZ PHE 8 HZ PHE 8 0.887 -6.044 -15.295 64 H LEU 9 HN LEU 9 -0.372 -8.197 -8.684 65 HA LEU 9 HA LEU 9 -0.167 -9.981 -10.856 66 HB2 LEU 9 HB1 LEU 9 0.697 -10.247 -7.932 67 HB3 LEU 9 HB2 LEU 9 1.159 -11.408 -9.225 68 HG LEU 9 HG LEU 9 1.829 -8.401 -9.254 69 HD11 LEU 9 HD11 LEU 9 4.140 -9.052 -8.654 70 HD12 LEU 9 HD12 LEU 9 2.971 -9.529 -7.364 71 HD13 LEU 9 HD13 LEU 9 3.633 -10.776 -8.491 72 HD21 LEU 9 HD21 LEU 9 3.463 -8.992 -11.043 73 HD22 LEU 9 HD22 LEU 9 2.884 -10.698 -11.025 74 HD23 LEU 9 HD23 LEU 9 1.782 -9.372 -11.553 75 H SER 10 HN SER 10 -2.134 -10.095 -7.842 76 HA SER 10 HA SER 10 -3.024 -12.751 -8.255 77 HB2 SER 10 HB1 SER 10 -4.288 -10.427 -6.677 78 HB3 SER 10 HB2 SER 10 -4.872 -12.137 -6.628 79 HG SER 10 HG SER 10 -3.443 -11.593 -4.941 80 H ASN 11 HN ASN 11 -4.052 -9.593 -9.485 81 HA ASN 11 HA ASN 11 -6.559 -10.401 -10.499 82 HB2 ASN 11 HB1 ASN 11 -6.077 -8.071 -9.894 83 HB3 ASN 11 HB2 ASN 11 -4.673 -8.022 -10.996 84 HD21 ASN 11 HD21 ASN 11 -5.016 -7.035 -12.912 85 HD22 ASN 11 HD22 ASN 11 -6.550 -6.750 -13.657 86 H LEU 12 HN LEU 12 -3.198 -10.217 -11.769 87 HA LEU 12 HA LEU 12 -3.753 -10.641 -14.429 88 HB2 LEU 12 HB1 LEU 12 -1.587 -9.944 -12.911 89 HB3 LEU 12 HB2 LEU 12 -1.120 -11.624 -13.226 90 HG LEU 12 HG LEU 12 -1.839 -9.462 -15.278 91 HD11 LEU 12 HD11 LEU 12 0.921 -10.616 -14.503 92 HD12 LEU 12 HD12 LEU 12 0.610 -9.377 -15.779 93 HD13 LEU 12 HD13 LEU 12 0.277 -8.995 -14.048 94 HD21 LEU 12 HD21 LEU 12 -0.700 -12.295 -15.776 95 HD22 LEU 12 HD22 LEU 12 -2.324 -11.687 -16.271 96 HD23 LEU 12 HD23 LEU 12 -0.842 -11.000 -17.023 97 H PHE 13 HN PHE 13 -2.535 -12.939 -11.918 98 HA PHE 13 HA PHE 13 -2.705 -15.107 -13.808 99 HB2 PHE 13 HB1 PHE 13 -1.811 -15.144 -10.862 100 HB3 PHE 13 HB2 PHE 13 -1.530 -16.441 -12.092 101 HD1 PHE 13 HD2 PHE 13 -0.574 -15.100 -14.476 102 HD2 PHE 13 HD1 PHE 13 0.192 -14.100 -10.361 103 HE1 PHE 13 HE2 PHE 13 1.488 -13.930 -15.141 104 HE2 PHE 13 HE1 PHE 13 2.267 -12.944 -11.032 105 HZ PHE 13 HZ PHE 13 2.916 -12.843 -13.428 106 HN1 NH2 14 HN1 NH2 14 -4.119 -14.422 -10.517 107 HN2 NH2 14 HN2 NH2 14 -5.440 -15.527 -10.697 Start of MODEL 10 1 H1 PHE 1 HT1 PHE 1 3.156 0.170 1.720 2 H2 PHE 1 HT2 PHE 1 2.739 1.579 0.867 3 H3 PHE 1 HT3 PHE 1 1.599 0.330 1.070 4 HA PHE 1 HA PHE 1 2.494 0.362 -1.134 5 HB2 PHE 1 HB1 PHE 1 4.785 1.291 -0.337 6 HB3 PHE 1 HB2 PHE 1 5.196 -0.376 0.202 7 HD1 PHE 1 HD2 PHE 1 3.761 1.353 -2.877 8 HD2 PHE 1 HD1 PHE 1 6.541 -1.536 -1.314 9 HE1 PHE 1 HE2 PHE 1 4.551 0.868 -5.167 10 HE2 PHE 1 HE1 PHE 1 7.330 -2.013 -3.608 11 HZ PHE 1 HZ PHE 1 6.338 -0.811 -5.538 12 H LEU 2 HN LEU 2 3.489 -1.829 -2.200 13 HA LEU 2 HA LEU 2 3.467 -3.935 -2.515 14 HB2 LEU 2 HB1 LEU 2 2.919 -4.465 0.438 15 HB3 LEU 2 HB2 LEU 2 3.339 -5.699 -0.789 16 HG LEU 2 HG LEU 2 5.152 -3.352 0.033 17 HD11 LEU 2 HD11 LEU 2 6.491 -5.054 1.258 18 HD12 LEU 2 HD12 LEU 2 4.811 -4.952 1.905 19 HD13 LEU 2 HD13 LEU 2 5.283 -6.326 0.836 20 HD21 LEU 2 HD21 LEU 2 5.734 -5.827 -1.726 21 HD22 LEU 2 HD22 LEU 2 5.653 -4.114 -2.288 22 HD23 LEU 2 HD23 LEU 2 6.955 -4.628 -1.160 23 H SER 3 HN SER 3 0.689 -2.473 -1.038 24 HA SER 3 HA SER 3 -1.137 -4.545 -1.355 25 HB2 SER 3 HB1 SER 3 -1.644 -1.504 -1.451 26 HB3 SER 3 HB2 SER 3 -2.890 -2.782 -1.154 27 HG SER 3 HG SER 3 -2.168 -1.902 0.760 28 H HIS 4 HN HIS 4 -0.171 -1.865 -3.562 29 HA HIS 4 HA HIS 4 -2.080 -2.528 -5.536 30 HB2 HIS 4 HB1 HIS 4 0.469 -0.820 -5.711 31 HB3 HIS 4 HB2 HIS 4 -0.808 -0.903 -6.977 32 HD1 HIS 4 HD1 HIS 4 -3.337 -0.315 -5.870 33 HD2 HIS 4 HD2 HIS 4 0.064 1.351 -4.059 34 HE1 HIS 4 HE1 HIS 4 -4.112 1.684 -4.517 35 HE2 HIS 4 HE2 HIS 4 -2.035 2.667 -3.453 36 H ILE 5 HN ILE 5 1.199 -3.600 -4.789 37 HA ILE 5 HA ILE 5 1.834 -4.567 -7.360 38 HB ILE 5 HB ILE 5 2.973 -5.320 -4.624 39 HG12 ILE 5 HG11 ILE 5 3.177 -2.901 -4.924 40 HG13 ILE 5 HG12 ILE 5 4.764 -3.703 -5.089 41 HG21 ILE 5 HG21 ILE 5 4.997 -5.994 -5.984 42 HG22 ILE 5 HG22 ILE 5 3.553 -7.007 -6.329 43 HG23 ILE 5 HG23 ILE 5 4.046 -5.727 -7.495 44 HD11 ILE 5 HD11 ILE 5 3.039 -2.647 -7.433 45 HD12 ILE 5 HD12 ILE 5 4.526 -1.893 -6.765 46 HD13 ILE 5 HD13 ILE 5 4.630 -3.483 -7.599 47 H ALA 6 HN ALA 6 0.636 -6.062 -4.298 48 HA ALA 6 HA ALA 6 0.454 -8.667 -5.310 49 HB1 ALA 6 HB1 ALA 6 0.517 -8.144 -2.866 50 HB2 ALA 6 HB2 ALA 6 -1.072 -7.312 -2.998 51 HB3 ALA 6 HB3 ALA 6 -0.956 -9.093 -3.276 52 H GLY 7 HN GLY 7 -1.785 -5.890 -5.353 53 HA2 GLY 7 HA1 GLY 7 -4.035 -7.451 -6.079 54 HA3 GLY 7 HA2 GLY 7 -3.883 -5.660 -6.004 55 H PHE 8 HN PHE 8 -1.405 -6.399 -7.837 56 HA PHE 8 HA PHE 8 -2.797 -6.095 -10.398 57 HB2 PHE 8 HB1 PHE 8 -0.891 -4.542 -9.859 58 HB3 PHE 8 HB2 PHE 8 0.168 -5.933 -9.492 59 HD1 PHE 8 HD2 PHE 8 -2.023 -4.778 -12.392 60 HD2 PHE 8 HD1 PHE 8 1.731 -6.416 -11.085 61 HE1 PHE 8 HE2 PHE 8 -1.205 -4.781 -14.729 62 HE2 PHE 8 HE1 PHE 8 2.544 -6.428 -13.409 63 HZ PHE 8 HZ PHE 8 1.083 -5.593 -15.244 64 H LEU 9 HN LEU 9 -0.348 -8.156 -8.744 65 HA LEU 9 HA LEU 9 -0.113 -9.922 -10.929 66 HB2 LEU 9 HB1 LEU 9 0.754 -10.204 -8.006 67 HB3 LEU 9 HB2 LEU 9 1.260 -11.313 -9.327 68 HG LEU 9 HG LEU 9 1.823 -8.282 -9.258 69 HD11 LEU 9 HD11 LEU 9 3.018 -9.423 -7.411 70 HD12 LEU 9 HD12 LEU 9 3.718 -10.611 -8.578 71 HD13 LEU 9 HD13 LEU 9 4.160 -8.864 -8.692 72 HD21 LEU 9 HD21 LEU 9 3.479 -8.740 -11.059 73 HD22 LEU 9 HD22 LEU 9 2.962 -10.464 -11.114 74 HD23 LEU 9 HD23 LEU 9 1.812 -9.156 -11.587 75 H SER 10 HN SER 10 -2.053 -10.063 -7.917 76 HA SER 10 HA SER 10 -2.908 -12.729 -8.286 77 HB2 SER 10 HB1 SER 10 -2.995 -11.445 -6.096 78 HB3 SER 10 HB2 SER 10 -4.336 -10.453 -6.771 79 HG SER 10 HG SER 10 -5.056 -12.204 -5.516 80 H ASN 11 HN ASN 11 -4.031 -9.579 -9.483 81 HA ASN 11 HA ASN 11 -6.547 -10.385 -10.429 82 HB2 ASN 11 HB1 ASN 11 -6.036 -8.061 -9.867 83 HB3 ASN 11 HB2 ASN 11 -4.666 -8.026 -11.011 84 HD21 ASN 11 HD21 ASN 11 -5.054 -7.090 -12.948 85 HD22 ASN 11 HD22 ASN 11 -6.609 -6.752 -13.623 86 H LEU 12 HN LEU 12 -3.216 -10.363 -11.895 87 HA LEU 12 HA LEU 12 -4.062 -10.921 -14.501 88 HB2 LEU 12 HB1 LEU 12 -1.492 -11.077 -12.835 89 HB3 LEU 12 HB2 LEU 12 -1.508 -11.697 -14.498 90 HG LEU 12 HG LEU 12 -2.270 -8.818 -13.777 91 HD11 LEU 12 HD11 LEU 12 0.443 -9.964 -14.700 92 HD12 LEU 12 HD12 LEU 12 0.031 -8.214 -14.574 93 HD13 LEU 12 HD13 LEU 12 0.069 -9.237 -13.092 94 HD21 LEU 12 HD21 LEU 12 -3.162 -9.573 -15.990 95 HD22 LEU 12 HD22 LEU 12 -1.831 -8.381 -16.205 96 HD23 LEU 12 HD23 LEU 12 -1.515 -10.136 -16.467 97 H PHE 13 HN PHE 13 -2.516 -12.961 -11.914 98 HA PHE 13 HA PHE 13 -2.704 -15.200 -13.703 99 HB2 PHE 13 HB1 PHE 13 -1.566 -15.126 -10.857 100 HB3 PHE 13 HB2 PHE 13 -1.244 -16.377 -12.125 101 HD1 PHE 13 HD1 PHE 13 -0.679 -14.795 -14.564 102 HD2 PHE 13 HD2 PHE 13 0.426 -14.018 -10.477 103 HE1 PHE 13 HE1 PHE 13 1.176 -13.373 -15.333 104 HE2 PHE 13 HE2 PHE 13 2.297 -12.612 -11.257 105 HZ PHE 13 HZ PHE 13 2.650 -12.246 -13.688 106 HN1 NH2 14 HN1 NH2 14 -4.872 -14.025 -11.302 107 HN2 NH2 14 HN2 NH2 14 -5.684 -15.525 -10.984 Start of MODEL 11 1 H1 PHE 1 HT1 PHE 1 2.661 1.965 -4.549 2 H2 PHE 1 HT2 PHE 1 1.279 1.053 -4.150 3 H3 PHE 1 HT3 PHE 1 2.230 1.734 -2.923 4 HA PHE 1 HA PHE 1 3.059 -0.385 -4.799 5 HB2 PHE 1 HB1 PHE 1 4.560 0.995 -2.455 6 HB3 PHE 1 HB2 PHE 1 5.132 -0.538 -3.201 7 HD1 PHE 1 HD2 PHE 1 5.549 -0.638 -5.670 8 HD2 PHE 1 HD1 PHE 1 5.157 3.044 -3.504 9 HE1 PHE 1 HE2 PHE 1 6.702 0.566 -7.516 10 HE2 PHE 1 HE1 PHE 1 6.307 4.253 -5.343 11 HZ PHE 1 HZ PHE 1 7.076 3.014 -7.351 12 H LEU 2 HN LEU 2 3.820 -2.345 -3.536 13 HA LEU 2 HA LEU 2 3.784 -3.913 -2.152 14 HB2 LEU 2 HB1 LEU 2 2.436 -2.048 -0.125 15 HB3 LEU 2 HB2 LEU 2 3.114 -3.663 0.261 16 HG LEU 2 HG LEU 2 4.775 -1.363 -0.937 17 HD11 LEU 2 HD11 LEU 2 5.602 -0.874 1.333 18 HD12 LEU 2 HD12 LEU 2 3.826 -0.601 1.205 19 HD13 LEU 2 HD13 LEU 2 4.454 -2.078 2.036 20 HD21 LEU 2 HD21 LEU 2 6.726 -2.638 -0.046 21 HD22 LEU 2 HD22 LEU 2 5.623 -3.945 0.526 22 HD23 LEU 2 HD23 LEU 2 5.801 -3.615 -1.239 23 H SER 3 HN SER 3 0.695 -2.385 -1.289 24 HA SER 3 HA SER 3 -0.774 -4.802 -1.518 25 HB2 SER 3 HB1 SER 3 -2.780 -3.295 -1.048 26 HB3 SER 3 HB2 SER 3 -1.474 -3.212 0.189 27 HG SER 3 HG SER 3 -2.189 -1.172 -0.371 28 H HIS 4 HN HIS 4 -0.075 -1.966 -3.508 29 HA HIS 4 HA HIS 4 -2.064 -2.464 -5.455 30 HB2 HIS 4 HB1 HIS 4 0.500 -0.777 -5.630 31 HB3 HIS 4 HB2 HIS 4 -0.855 -0.755 -6.818 32 HD1 HIS 4 HD1 HIS 4 -0.682 1.882 -6.035 33 HD2 HIS 4 HD2 HIS 4 -2.423 -0.793 -3.304 34 HE1 HIS 4 HE1 HIS 4 -2.005 3.259 -4.376 35 HE2 HIS 4 HE2 HIS 4 -3.047 1.611 -2.756 36 H ILE 5 HN ILE 5 1.315 -3.465 -4.950 37 HA ILE 5 HA ILE 5 1.713 -4.425 -7.579 38 HB ILE 5 HB ILE 5 3.195 -4.984 -4.963 39 HG12 ILE 5 HG11 ILE 5 3.252 -2.589 -5.535 40 HG13 ILE 5 HG12 ILE 5 4.854 -3.361 -5.723 41 HG21 ILE 5 HG21 ILE 5 3.647 -6.804 -6.550 42 HG22 ILE 5 HG22 ILE 5 3.920 -5.639 -7.897 43 HG23 ILE 5 HG23 ILE 5 5.077 -5.717 -6.512 44 HD11 ILE 5 HD11 ILE 5 4.431 -1.745 -7.553 45 HD12 ILE 5 HD12 ILE 5 4.538 -3.410 -8.225 46 HD13 ILE 5 HD13 ILE 5 2.931 -2.613 -8.031 47 H ALA 6 HN ALA 6 0.908 -5.893 -4.382 48 HA ALA 6 HA ALA 6 0.889 -8.536 -5.267 49 HB1 ALA 6 HB1 ALA 6 1.051 -7.890 -2.859 50 HB2 ALA 6 HB2 ALA 6 -0.611 -7.204 -2.923 51 HB3 ALA 6 HB3 ALA 6 -0.356 -8.981 -3.124 52 H GLY 7 HN GLY 7 -1.639 -6.024 -5.117 53 HA2 GLY 7 HA1 GLY 7 -3.737 -7.834 -5.711 54 HA3 GLY 7 HA2 GLY 7 -3.816 -6.047 -5.504 55 H PHE 8 HN PHE 8 -1.502 -6.188 -7.586 56 HA PHE 8 HA PHE 8 -3.082 -5.911 -9.995 57 HB2 PHE 8 HB1 PHE 8 -1.161 -4.383 -9.703 58 HB3 PHE 8 HB2 PHE 8 -0.064 -5.750 -9.356 59 HD1 PHE 8 HD2 PHE 8 -2.291 -4.419 -12.125 60 HD2 PHE 8 HD1 PHE 8 1.229 -6.631 -11.043 61 HE1 PHE 8 HE2 PHE 8 -1.653 -4.579 -14.512 62 HE2 PHE 8 HE1 PHE 8 1.864 -6.803 -13.416 63 HZ PHE 8 HZ PHE 8 0.424 -5.771 -15.168 64 H LEU 9 HN LEU 9 -0.497 -8.001 -8.680 65 HA LEU 9 HA LEU 9 -0.437 -9.806 -10.803 66 HB2 LEU 9 HB1 LEU 9 0.457 -9.993 -7.877 67 HB3 LEU 9 HB2 LEU 9 0.828 -11.258 -9.088 68 HG LEU 9 HG LEU 9 1.647 -8.294 -9.334 69 HD11 LEU 9 HD11 LEU 9 3.937 -8.998 -8.727 70 HD12 LEU 9 HD12 LEU 9 2.772 -9.335 -7.390 71 HD13 LEU 9 HD13 LEU 9 3.364 -10.686 -8.435 72 HD21 LEU 9 HD21 LEU 9 3.234 -9.088 -11.096 73 HD22 LEU 9 HD22 LEU 9 2.540 -10.746 -10.977 74 HD23 LEU 9 HD23 LEU 9 1.523 -9.375 -11.561 75 H SER 10 HN SER 10 -2.496 -9.699 -7.951 76 HA SER 10 HA SER 10 -3.505 -12.294 -8.020 77 HB2 SER 10 HB1 SER 10 -4.928 -9.665 -7.282 78 HB3 SER 10 HB2 SER 10 -5.590 -11.311 -6.940 79 HG SER 10 HG SER 10 -3.924 -11.695 -5.585 80 H ASN 11 HN ASN 11 -4.340 -9.438 -10.042 81 HA ASN 11 HA ASN 11 -6.666 -10.601 -11.144 82 HB2 ASN 11 HB1 ASN 11 -4.910 -8.336 -12.282 83 HB3 ASN 11 HB2 ASN 11 -6.586 -8.744 -12.808 84 HD21 ASN 11 HD21 ASN 11 -5.130 -6.358 -11.298 85 HD22 ASN 11 HD22 ASN 11 -6.222 -5.999 -9.996 86 H LEU 12 HN LEU 12 -3.180 -10.446 -12.109 87 HA LEU 12 HA LEU 12 -3.503 -11.486 -14.675 88 HB2 LEU 12 HB1 LEU 12 -1.258 -10.977 -12.664 89 HB3 LEU 12 HB2 LEU 12 -0.929 -12.009 -14.072 90 HG LEU 12 HG LEU 12 -1.688 -10.190 -15.610 91 HD11 LEU 12 HD11 LEU 12 -3.081 -8.785 -14.070 92 HD12 LEU 12 HD12 LEU 12 -1.596 -8.367 -13.127 93 HD13 LEU 12 HD13 LEU 12 -1.764 -7.836 -14.836 94 HD21 LEU 12 HD21 LEU 12 0.719 -10.633 -15.140 95 HD22 LEU 12 HD22 LEU 12 0.425 -8.875 -15.419 96 HD23 LEU 12 HD23 LEU 12 0.669 -9.494 -13.743 97 H PHE 13 HN PHE 13 -2.501 -12.904 -11.502 98 HA PHE 13 HA PHE 13 -2.630 -15.585 -12.637 99 HB2 PHE 13 HB1 PHE 13 -1.775 -14.642 -9.830 100 HB3 PHE 13 HB2 PHE 13 -1.600 -16.318 -10.496 101 HD1 PHE 13 HD2 PHE 13 -0.457 -16.066 -13.117 102 HD2 PHE 13 HD1 PHE 13 0.274 -13.624 -9.651 103 HE1 PHE 13 HE2 PHE 13 1.750 -15.438 -14.021 104 HE2 PHE 13 HE1 PHE 13 2.490 -13.013 -10.553 105 HZ PHE 13 HZ PHE 13 3.230 -13.909 -12.746 106 HN1 NH2 14 HN1 NH2 14 -3.409 -15.605 -9.300 107 HN2 NH2 14 HN2 NH2 14 -5.132 -15.758 -9.453 Start of MODEL 12 1 H1 PHE 1 HT1 PHE 1 0.608 0.669 -1.705 2 H2 PHE 1 HT2 PHE 1 1.372 0.284 -0.236 3 H3 PHE 1 HT3 PHE 1 1.512 1.844 -0.878 4 HA PHE 1 HA PHE 1 2.758 1.096 -2.697 5 HB2 PHE 1 HB1 PHE 1 3.957 1.632 -0.538 6 HB3 PHE 1 HB2 PHE 1 3.847 -0.088 -0.038 7 HD1 PHE 1 HD2 PHE 1 5.020 2.052 -2.943 8 HD2 PHE 1 HD1 PHE 1 5.711 -1.439 -0.525 9 HE1 PHE 1 HE2 PHE 1 7.121 1.616 -4.168 10 HE2 PHE 1 HE1 PHE 1 7.813 -1.869 -1.752 11 HZ PHE 1 HZ PHE 1 8.520 -0.346 -3.579 12 H LEU 2 HN LEU 2 3.215 -1.816 -0.659 13 HA LEU 2 HA LEU 2 3.351 -3.449 -2.910 14 HB2 LEU 2 HB1 LEU 2 3.893 -5.247 -1.440 15 HB3 LEU 2 HB2 LEU 2 4.748 -3.780 -0.883 16 HG LEU 2 HG LEU 2 2.175 -4.929 0.376 17 HD11 LEU 2 HD11 LEU 2 4.088 -6.489 0.599 18 HD12 LEU 2 HD12 LEU 2 5.100 -5.173 1.306 19 HD13 LEU 2 HD13 LEU 2 3.644 -5.768 2.189 20 HD21 LEU 2 HD21 LEU 2 2.312 -2.534 0.933 21 HD22 LEU 2 HD22 LEU 2 2.781 -3.499 2.370 22 HD23 LEU 2 HD23 LEU 2 4.057 -2.696 1.380 23 H SER 3 HN SER 3 0.623 -2.430 -1.118 24 HA SER 3 HA SER 3 -1.040 -4.674 -1.390 25 HB2 SER 3 HB1 SER 3 -1.462 -2.715 0.157 26 HB3 SER 3 HB2 SER 3 -1.775 -1.676 -1.279 27 HG SER 3 HG SER 3 -3.662 -2.525 -0.299 28 H HIS 4 HN HIS 4 -0.140 -1.967 -3.555 29 HA HIS 4 HA HIS 4 -2.128 -2.506 -5.492 30 HB2 HIS 4 HB1 HIS 4 0.508 -0.952 -5.798 31 HB3 HIS 4 HB2 HIS 4 -0.912 -0.868 -6.901 32 HD1 HIS 4 HD1 HIS 4 -3.228 -0.189 -5.279 33 HD2 HIS 4 HD2 HIS 4 0.570 1.224 -4.196 34 HE1 HIS 4 HE1 HIS 4 -3.581 1.831 -3.787 35 HE2 HIS 4 HE2 HIS 4 -1.276 2.668 -3.167 36 H ILE 5 HN ILE 5 1.250 -3.494 -4.927 37 HA ILE 5 HA ILE 5 1.726 -4.551 -7.487 38 HB ILE 5 HB ILE 5 3.078 -5.120 -4.803 39 HG12 ILE 5 HG11 ILE 5 3.751 -3.117 -7.053 40 HG13 ILE 5 HG12 ILE 5 3.082 -2.696 -5.443 41 HG21 ILE 5 HG21 ILE 5 3.534 -6.919 -6.480 42 HG22 ILE 5 HG22 ILE 5 3.956 -5.682 -7.721 43 HG23 ILE 5 HG23 ILE 5 4.995 -5.910 -6.263 44 HD11 ILE 5 HD11 ILE 5 5.478 -2.239 -5.434 45 HD12 ILE 5 HD12 ILE 5 5.156 -3.633 -4.340 46 HD13 ILE 5 HD13 ILE 5 5.865 -3.910 -5.976 47 H ALA 6 HN ALA 6 0.660 -5.954 -4.340 48 HA ALA 6 HA ALA 6 0.528 -8.610 -5.185 49 HB1 ALA 6 HB1 ALA 6 -1.071 -7.110 -3.015 50 HB2 ALA 6 HB2 ALA 6 -0.933 -8.907 -3.152 51 HB3 ALA 6 HB3 ALA 6 0.521 -7.911 -2.787 52 H GLY 7 HN GLY 7 -1.797 -5.906 -5.366 53 HA2 GLY 7 HA1 GLY 7 -3.973 -7.568 -6.118 54 HA3 GLY 7 HA2 GLY 7 -3.906 -5.775 -6.013 55 H PHE 8 HN PHE 8 -1.358 -6.451 -7.838 56 HA PHE 8 HA PHE 8 -2.728 -6.094 -10.401 57 HB2 PHE 8 HB1 PHE 8 -0.809 -4.570 -9.824 58 HB3 PHE 8 HB2 PHE 8 0.233 -5.981 -9.476 59 HD1 PHE 8 HD2 PHE 8 -1.920 -4.714 -12.350 60 HD2 PHE 8 HD1 PHE 8 1.779 -6.499 -11.080 61 HE1 PHE 8 HE2 PHE 8 -1.106 -4.702 -14.688 62 HE2 PHE 8 HE1 PHE 8 2.588 -6.497 -13.407 63 HZ PHE 8 HZ PHE 8 1.152 -5.580 -15.224 64 H LEU 9 HN LEU 9 -0.295 -8.199 -8.762 65 HA LEU 9 HA LEU 9 -0.141 -9.993 -10.936 66 HB2 LEU 9 HB1 LEU 9 0.765 -10.261 -8.023 67 HB3 LEU 9 HB2 LEU 9 1.196 -11.414 -9.330 68 HG LEU 9 HG LEU 9 1.933 -8.423 -9.231 69 HD11 LEU 9 HD11 LEU 9 3.702 -10.914 -8.843 70 HD12 LEU 9 HD12 LEU 9 4.253 -9.195 -8.851 71 HD13 LEU 9 HD13 LEU 9 3.158 -9.784 -7.542 72 HD21 LEU 9 HD21 LEU 9 1.728 -9.136 -11.603 73 HD22 LEU 9 HD22 LEU 9 3.451 -8.897 -11.158 74 HD23 LEU 9 HD23 LEU 9 2.783 -10.564 -11.283 75 H SER 10 HN SER 10 -2.071 -10.021 -7.920 76 HA SER 10 HA SER 10 -2.992 -12.672 -8.239 77 HB2 SER 10 HB1 SER 10 -3.076 -11.333 -6.082 78 HB3 SER 10 HB2 SER 10 -4.391 -10.334 -6.797 79 HG SER 10 HG SER 10 -5.170 -12.026 -5.514 80 H ASN 11 HN ASN 11 -4.078 -9.521 -9.468 81 HA ASN 11 HA ASN 11 -6.580 -10.284 -10.471 82 HB2 ASN 11 HB1 ASN 11 -6.008 -7.966 -9.924 83 HB3 ASN 11 HB2 ASN 11 -4.623 -7.985 -11.056 84 HD21 ASN 11 HD21 ASN 11 -4.976 -6.975 -12.954 85 HD22 ASN 11 HD22 ASN 11 -6.512 -6.658 -13.681 86 H LEU 12 HN LEU 12 -3.227 -10.293 -11.887 87 HA LEU 12 HA LEU 12 -4.023 -10.980 -14.485 88 HB2 LEU 12 HB1 LEU 12 -1.486 -11.010 -12.760 89 HB3 LEU 12 HB2 LEU 12 -1.454 -11.712 -14.393 90 HG LEU 12 HG LEU 12 -2.305 -8.819 -13.840 91 HD11 LEU 12 HD11 LEU 12 0.004 -8.186 -14.598 92 HD12 LEU 12 HD12 LEU 12 0.009 -9.108 -13.050 93 HD13 LEU 12 HD13 LEU 12 0.475 -9.927 -14.589 94 HD21 LEU 12 HD21 LEU 12 -1.416 -10.251 -16.428 95 HD22 LEU 12 HD22 LEU 12 -3.095 -9.713 -16.038 96 HD23 LEU 12 HD23 LEU 12 -1.790 -8.494 -16.272 97 H PHE 13 HN PHE 13 -2.649 -12.808 -11.680 98 HA PHE 13 HA PHE 13 -2.976 -15.290 -13.157 99 HB2 PHE 13 HB1 PHE 13 -1.620 -14.809 -10.441 100 HB3 PHE 13 HB2 PHE 13 -1.469 -16.279 -11.492 101 HD1 PHE 13 HD2 PHE 13 -0.992 -15.025 -14.203 102 HD2 PHE 13 HD1 PHE 13 0.493 -13.925 -10.315 103 HE1 PHE 13 HE2 PHE 13 0.916 -13.873 -15.250 104 HE2 PHE 13 HE1 PHE 13 2.413 -12.796 -11.372 105 HZ PHE 13 HZ PHE 13 2.608 -12.726 -13.843 106 HN1 NH2 14 HN1 NH2 14 -4.785 -16.100 -9.630 107 HN2 NH2 14 HN2 NH2 14 -3.072 -15.872 -9.788 Start of MODEL 13 1 H1 PHE 1 HT1 PHE 1 0.467 0.310 -1.286 2 H2 PHE 1 HT2 PHE 1 1.746 0.451 -0.176 3 H3 PHE 1 HT3 PHE 1 1.159 1.828 -0.967 4 HA PHE 1 HA PHE 1 1.880 1.057 -3.038 5 HB2 PHE 1 HB1 PHE 1 4.323 1.274 -2.823 6 HB3 PHE 1 HB2 PHE 1 3.455 2.464 -1.809 7 HD1 PHE 1 HD2 PHE 1 3.163 1.865 0.743 8 HD2 PHE 1 HD1 PHE 1 6.047 0.026 -1.867 9 HE1 PHE 1 HE2 PHE 1 4.525 1.226 2.696 10 HE2 PHE 1 HE1 PHE 1 7.428 -0.573 0.093 11 HZ PHE 1 HZ PHE 1 6.663 0.010 2.379 12 H LEU 2 HN LEU 2 2.936 -1.397 -0.564 13 HA LEU 2 HA LEU 2 3.754 -3.278 -2.456 14 HB2 LEU 2 HB1 LEU 2 2.723 -3.686 0.417 15 HB3 LEU 2 HB2 LEU 2 3.622 -4.912 -0.541 16 HG LEU 2 HG LEU 2 4.714 -2.179 0.348 17 HD11 LEU 2 HD11 LEU 2 5.290 -4.991 1.466 18 HD12 LEU 2 HD12 LEU 2 6.087 -3.454 1.975 19 HD13 LEU 2 HD13 LEU 2 4.325 -3.699 2.274 20 HD21 LEU 2 HD21 LEU 2 5.843 -2.937 -1.740 21 HD22 LEU 2 HD22 LEU 2 6.952 -3.096 -0.333 22 HD23 LEU 2 HD23 LEU 2 6.145 -4.559 -1.008 23 H SER 3 HN SER 3 0.591 -2.671 -0.883 24 HA SER 3 HA SER 3 -0.616 -5.051 -1.733 25 HB2 SER 3 HB1 SER 3 -1.942 -2.383 -0.964 26 HB3 SER 3 HB2 SER 3 -2.754 -3.998 -1.040 27 HG SER 3 HG SER 3 -2.143 -3.499 1.048 28 H HIS 4 HN HIS 4 0.121 -2.119 -3.489 29 HA HIS 4 HA HIS 4 -1.969 -2.355 -5.394 30 HB2 HIS 4 HB1 HIS 4 0.729 -0.899 -5.583 31 HB3 HIS 4 HB2 HIS 4 -0.630 -0.736 -6.751 32 HD1 HIS 4 HD1 HIS 4 0.188 1.803 -5.585 33 HD2 HIS 4 HD2 HIS 4 -2.601 -0.646 -3.627 34 HE1 HIS 4 HE1 HIS 4 -1.166 3.293 -4.047 35 HE2 HIS 4 HE2 HIS 4 -2.851 1.782 -2.901 36 H ILE 5 HN ILE 5 1.408 -3.482 -5.038 37 HA ILE 5 HA ILE 5 1.666 -4.510 -7.645 38 HB ILE 5 HB ILE 5 3.195 -5.192 -5.083 39 HG12 ILE 5 HG11 ILE 5 3.794 -3.139 -7.302 40 HG13 ILE 5 HG12 ILE 5 3.233 -2.747 -5.643 41 HG21 ILE 5 HG21 ILE 5 3.454 -6.944 -6.856 42 HG22 ILE 5 HG22 ILE 5 3.844 -5.675 -8.073 43 HG23 ILE 5 HG23 ILE 5 4.964 -6.005 -6.697 44 HD11 ILE 5 HD11 ILE 5 5.640 -2.385 -5.743 45 HD12 ILE 5 HD12 ILE 5 5.317 -3.812 -4.687 46 HD13 ILE 5 HD13 ILE 5 5.932 -4.045 -6.368 47 H ALA 6 HN ALA 6 0.858 -5.913 -4.419 48 HA ALA 6 HA ALA 6 0.674 -8.562 -5.253 49 HB1 ALA 6 HB1 ALA 6 0.879 -7.862 -2.855 50 HB2 ALA 6 HB2 ALA 6 -0.760 -7.121 -2.935 51 HB3 ALA 6 HB3 ALA 6 -0.564 -8.909 -3.099 52 H GLY 7 HN GLY 7 -1.712 -5.906 -5.217 53 HA2 GLY 7 HA1 GLY 7 -3.900 -7.629 -5.760 54 HA3 GLY 7 HA2 GLY 7 -3.885 -5.835 -5.630 55 H PHE 8 HN PHE 8 -1.545 -6.162 -7.642 56 HA PHE 8 HA PHE 8 -3.089 -5.896 -10.083 57 HB2 PHE 8 HB1 PHE 8 -1.192 -4.336 -9.745 58 HB3 PHE 8 HB2 PHE 8 -0.079 -5.695 -9.407 59 HD1 PHE 8 HD2 PHE 8 -2.353 -4.423 -12.171 60 HD2 PHE 8 HD1 PHE 8 1.256 -6.495 -11.103 61 HE1 PHE 8 HE2 PHE 8 -1.718 -4.562 -14.562 62 HE2 PHE 8 HE1 PHE 8 1.885 -6.649 -13.480 63 HZ PHE 8 HZ PHE 8 0.399 -5.674 -15.225 64 H LEU 9 HN LEU 9 -0.436 -7.938 -8.762 65 HA LEU 9 HA LEU 9 -0.407 -9.745 -10.887 66 HB2 LEU 9 HB1 LEU 9 0.568 -9.956 -7.984 67 HB3 LEU 9 HB2 LEU 9 0.919 -11.187 -9.233 68 HG LEU 9 HG LEU 9 1.774 -8.227 -9.301 69 HD11 LEU 9 HD11 LEU 9 4.074 -9.100 -8.965 70 HD12 LEU 9 HD12 LEU 9 2.992 -9.567 -7.596 71 HD13 LEU 9 HD13 LEU 9 3.432 -10.785 -8.855 72 HD21 LEU 9 HD21 LEU 9 2.455 -10.475 -11.297 73 HD22 LEU 9 HD22 LEU 9 1.456 -9.012 -11.633 74 HD23 LEU 9 HD23 LEU 9 3.202 -8.838 -11.258 75 H SER 10 HN SER 10 -2.381 -9.637 -8.012 76 HA SER 10 HA SER 10 -3.326 -12.253 -7.970 77 HB2 SER 10 HB1 SER 10 -3.714 -10.499 -6.166 78 HB3 SER 10 HB2 SER 10 -4.894 -9.695 -7.258 79 HG SER 10 HG SER 10 -4.998 -12.236 -6.012 80 H ASN 11 HN ASN 11 -4.340 -9.419 -9.950 81 HA ASN 11 HA ASN 11 -6.627 -10.667 -11.025 82 HB2 ASN 11 HB1 ASN 11 -4.965 -8.322 -12.144 83 HB3 ASN 11 HB2 ASN 11 -6.610 -8.801 -12.707 84 HD21 ASN 11 HD21 ASN 11 -5.544 -6.261 -11.391 85 HD22 ASN 11 HD22 ASN 11 -6.589 -5.992 -10.030 86 H LEU 12 HN LEU 12 -3.148 -10.515 -12.012 87 HA LEU 12 HA LEU 12 -3.539 -11.515 -14.593 88 HB2 LEU 12 HB1 LEU 12 -1.226 -11.033 -12.655 89 HB3 LEU 12 HB2 LEU 12 -0.965 -12.058 -14.079 90 HG LEU 12 HG LEU 12 -1.803 -10.204 -15.564 91 HD11 LEU 12 HD11 LEU 12 -1.432 -8.422 -13.076 92 HD12 LEU 12 HD12 LEU 12 -1.729 -7.862 -14.760 93 HD13 LEU 12 HD13 LEU 12 -3.009 -8.773 -13.886 94 HD21 LEU 12 HD21 LEU 12 0.372 -8.981 -15.522 95 HD22 LEU 12 HD22 LEU 12 0.720 -9.637 -13.879 96 HD23 LEU 12 HD23 LEU 12 0.609 -10.754 -15.291 97 H PHE 13 HN PHE 13 -2.241 -13.026 -11.538 98 HA PHE 13 HA PHE 13 -3.175 -15.617 -12.545 99 HB2 PHE 13 HB1 PHE 13 -1.106 -16.666 -11.434 100 HB3 PHE 13 HB2 PHE 13 -0.907 -15.885 -13.036 101 HD1 PHE 13 HD2 PHE 13 0.346 -13.840 -13.320 102 HD2 PHE 13 HD1 PHE 13 -0.031 -15.645 -9.437 103 HE1 PHE 13 HE2 PHE 13 2.255 -12.501 -12.511 104 HE2 PHE 13 HE1 PHE 13 1.872 -14.296 -8.628 105 HZ PHE 13 HZ PHE 13 3.029 -12.731 -10.165 106 HN1 NH2 14 HN1 NH2 14 -1.983 -13.841 -9.595 107 HN2 NH2 14 HN2 NH2 14 -3.077 -14.658 -8.523 Start of MODEL 14 1 H1 PHE 1 HT1 PHE 1 2.593 -1.338 0.143 2 H2 PHE 1 HT2 PHE 1 3.532 -2.475 0.984 3 H3 PHE 1 HT3 PHE 1 4.052 -0.866 0.868 4 HA PHE 1 HA PHE 1 4.295 -1.045 -1.467 5 HB2 PHE 1 HB1 PHE 1 6.203 -1.645 0.158 6 HB3 PHE 1 HB2 PHE 1 5.787 -3.378 -0.061 7 HD1 PHE 1 HD1 PHE 1 6.428 -0.269 -2.153 8 HD2 PHE 1 HD2 PHE 1 7.126 -4.485 -1.660 9 HE1 PHE 1 HE1 PHE 1 7.921 -0.257 -4.118 10 HE2 PHE 1 HE2 PHE 1 8.619 -4.466 -3.622 11 HZ PHE 1 HZ PHE 1 9.027 -2.352 -4.854 12 H LEU 2 HN LEU 2 3.797 -4.451 -0.202 13 HA LEU 2 HA LEU 2 2.756 -5.256 -2.760 14 HB2 LEU 2 HB1 LEU 2 2.931 -6.861 -0.143 15 HB3 LEU 2 HB2 LEU 2 2.462 -7.484 -1.757 16 HG LEU 2 HG LEU 2 4.604 -8.255 -1.462 17 HD11 LEU 2 HD11 LEU 2 4.340 -7.185 -3.705 18 HD12 LEU 2 HD12 LEU 2 5.110 -5.676 -3.079 19 HD13 LEU 2 HD13 LEU 2 6.050 -7.208 -3.140 20 HD21 LEU 2 HD21 LEU 2 6.580 -7.032 -0.656 21 HD22 LEU 2 HD22 LEU 2 5.605 -5.538 -0.431 22 HD23 LEU 2 HD23 LEU 2 5.245 -7.000 0.553 23 H SER 3 HN SER 3 1.026 -3.636 -2.695 24 HA SER 3 HA SER 3 -1.354 -4.714 -1.497 25 HB2 SER 3 HB1 SER 3 -0.640 -2.808 0.017 26 HB3 SER 3 HB2 SER 3 -0.542 -1.722 -1.412 27 HG SER 3 HG SER 3 -2.805 -2.930 -0.211 28 H HIS 4 HN HIS 4 -0.087 -2.006 -3.543 29 HA HIS 4 HA HIS 4 -2.089 -2.397 -5.508 30 HB2 HIS 4 HB1 HIS 4 0.538 -0.802 -5.643 31 HB3 HIS 4 HB2 HIS 4 -0.824 -0.689 -6.815 32 HD1 HIS 4 HD1 HIS 4 -3.242 -0.143 -5.369 33 HD2 HIS 4 HD2 HIS 4 0.402 1.246 -3.814 34 HE1 HIS 4 HE1 HIS 4 -3.781 1.751 -3.775 35 HE2 HIS 4 HE2 HIS 4 -1.560 2.561 -2.860 36 H ILE 5 HN ILE 5 1.310 -3.339 -5.008 37 HA ILE 5 HA ILE 5 1.742 -4.483 -7.535 38 HB ILE 5 HB ILE 5 3.088 -4.968 -4.831 39 HG12 ILE 5 HG11 ILE 5 3.800 -3.088 -7.165 40 HG13 ILE 5 HG12 ILE 5 3.151 -2.583 -5.571 41 HG21 ILE 5 HG21 ILE 5 3.960 -5.703 -7.707 42 HG22 ILE 5 HG22 ILE 5 4.989 -5.874 -6.234 43 HG23 ILE 5 HG23 ILE 5 3.506 -6.858 -6.399 44 HD11 ILE 5 HD11 ILE 5 5.902 -3.886 -6.062 45 HD12 ILE 5 HD12 ILE 5 5.554 -2.192 -5.572 46 HD13 ILE 5 HD13 ILE 5 5.195 -3.544 -4.436 47 H ALA 6 HN ALA 6 0.618 -5.736 -4.349 48 HA ALA 6 HA ALA 6 0.564 -8.437 -5.091 49 HB1 ALA 6 HB1 ALA 6 -0.916 -8.728 -3.076 50 HB2 ALA 6 HB2 ALA 6 0.521 -7.718 -2.708 51 HB3 ALA 6 HB3 ALA 6 -1.077 -6.933 -2.959 52 H GLY 7 HN GLY 7 -1.830 -5.796 -5.350 53 HA2 GLY 7 HA1 GLY 7 -3.972 -7.540 -5.973 54 HA3 GLY 7 HA2 GLY 7 -3.948 -5.739 -6.008 55 H PHE 8 HN PHE 8 -1.478 -6.171 -7.746 56 HA PHE 8 HA PHE 8 -2.771 -6.121 -10.318 57 HB2 PHE 8 HB1 PHE 8 -0.894 -4.551 -9.883 58 HB3 PHE 8 HB2 PHE 8 0.174 -5.903 -9.400 59 HD1 PHE 8 HD1 PHE 8 -1.769 -4.569 -12.366 60 HD2 PHE 8 HD2 PHE 8 1.542 -6.921 -10.964 61 HE1 PHE 8 HE1 PHE 8 -0.927 -4.777 -14.687 62 HE2 PHE 8 HE2 PHE 8 2.374 -7.148 -13.271 63 HZ PHE 8 HZ PHE 8 1.141 -6.069 -15.150 64 H LEU 9 HN LEU 9 -0.232 -8.110 -8.689 65 HA LEU 9 HA LEU 9 -0.086 -10.017 -10.706 66 HB2 LEU 9 HB1 LEU 9 0.645 -10.165 -7.731 67 HB3 LEU 9 HB2 LEU 9 1.119 -11.409 -8.937 68 HG LEU 9 HG LEU 9 1.901 -8.434 -9.086 69 HD11 LEU 9 HD11 LEU 9 2.934 -9.506 -7.105 70 HD12 LEU 9 HD12 LEU 9 3.584 -10.834 -8.142 71 HD13 LEU 9 HD13 LEU 9 4.165 -9.139 -8.371 72 HD21 LEU 9 HD21 LEU 9 3.577 -9.174 -10.782 73 HD22 LEU 9 HD22 LEU 9 2.923 -10.851 -10.709 74 HD23 LEU 9 HD23 LEU 9 1.902 -9.506 -11.338 75 H SER 10 HN SER 10 -2.182 -9.895 -7.802 76 HA SER 10 HA SER 10 -3.157 -12.512 -8.038 77 HB2 SER 10 HB1 SER 10 -4.447 -9.996 -6.835 78 HB3 SER 10 HB2 SER 10 -5.137 -11.661 -6.682 79 HG SER 10 HG SER 10 -3.835 -11.029 -4.923 80 H ASN 11 HN ASN 11 -4.199 -9.443 -9.675 81 HA ASN 11 HA ASN 11 -6.577 -10.667 -10.580 82 HB2 ASN 11 HB1 ASN 11 -7.315 -8.702 -11.369 83 HB3 ASN 11 HB2 ASN 11 -6.151 -8.127 -10.131 84 HD21 ASN 11 HD21 ASN 11 -4.681 -6.598 -10.784 85 HD22 ASN 11 HD22 ASN 11 -4.372 -6.144 -12.434 86 H LEU 12 HN LEU 12 -3.300 -10.165 -12.008 87 HA LEU 12 HA LEU 12 -3.857 -10.989 -14.573 88 HB2 LEU 12 HB1 LEU 12 -1.468 -10.591 -12.748 89 HB3 LEU 12 HB2 LEU 12 -1.210 -11.653 -14.154 90 HG LEU 12 HG LEU 12 -2.128 -9.868 -15.656 91 HD11 LEU 12 HD11 LEU 12 -2.092 -7.504 -14.960 92 HD12 LEU 12 HD12 LEU 12 -3.308 -8.416 -13.997 93 HD13 LEU 12 HD13 LEU 12 -1.715 -7.975 -13.267 94 HD21 LEU 12 HD21 LEU 12 0.308 -10.365 -15.439 95 HD22 LEU 12 HD22 LEU 12 0.038 -8.604 -15.718 96 HD23 LEU 12 HD23 LEU 12 0.435 -9.204 -14.064 97 H PHE 13 HN PHE 13 -2.478 -12.835 -11.755 98 HA PHE 13 HA PHE 13 -2.410 -15.212 -13.347 99 HB2 PHE 13 HB1 PHE 13 -1.920 -14.882 -10.335 100 HB3 PHE 13 HB2 PHE 13 -1.459 -16.313 -11.340 101 HD1 PHE 13 HD1 PHE 13 -0.309 -14.848 -13.804 102 HD2 PHE 13 HD2 PHE 13 0.173 -14.204 -9.572 103 HE1 PHE 13 HE1 PHE 13 1.880 -13.814 -14.207 104 HE2 PHE 13 HE2 PHE 13 2.384 -13.185 -9.990 105 HZ PHE 13 HZ PHE 13 3.239 -12.978 -12.310 106 HN1 NH2 14 HN1 NH2 14 -5.008 -13.788 -11.602 107 HN2 NH2 14 HN2 NH2 14 -5.932 -15.234 -11.350 Start of MODEL 15 1 H1 PHE 1 HT1 PHE 1 2.578 -2.756 3.027 2 H2 PHE 1 HT2 PHE 1 3.750 -3.899 3.462 3 H3 PHE 1 HT3 PHE 1 4.107 -2.243 3.569 4 HA PHE 1 HA PHE 1 3.949 -1.991 1.238 5 HB2 PHE 1 HB1 PHE 1 6.143 -2.715 2.378 6 HB3 PHE 1 HB2 PHE 1 5.755 -4.415 1.940 7 HD1 PHE 1 HD1 PHE 1 5.799 -1.023 0.189 8 HD2 PHE 1 HD2 PHE 1 7.008 -5.153 0.122 9 HE1 PHE 1 HE1 PHE 1 6.889 -0.674 -1.999 10 HE2 PHE 1 HE2 PHE 1 8.097 -4.795 -2.066 11 HZ PHE 1 HZ PHE 1 8.037 -2.557 -3.134 12 H LEU 2 HN LEU 2 4.298 -3.468 -0.888 13 HA LEU 2 HA LEU 2 3.085 -4.223 -2.459 14 HB2 LEU 2 HB1 LEU 2 2.887 -6.620 -2.716 15 HB3 LEU 2 HB2 LEU 2 4.504 -6.071 -2.205 16 HG LEU 2 HG LEU 2 2.548 -7.062 -0.084 17 HD11 LEU 2 HD11 LEU 2 4.193 -8.898 -1.936 18 HD12 LEU 2 HD12 LEU 2 3.283 -9.409 -0.464 19 HD13 LEU 2 HD13 LEU 2 2.396 -8.760 -1.893 20 HD21 LEU 2 HD21 LEU 2 5.611 -7.337 -0.405 21 HD22 LEU 2 HD22 LEU 2 4.770 -6.165 0.672 22 HD23 LEU 2 HD23 LEU 2 4.633 -7.928 0.989 23 H SER 3 HN SER 3 1.302 -2.739 -1.723 24 HA SER 3 HA SER 3 -1.109 -4.097 -1.016 25 HB2 SER 3 HB1 SER 3 -0.636 -1.839 -0.087 26 HB3 SER 3 HB2 SER 3 -0.566 -1.156 -1.745 27 HG SER 3 HG SER 3 -2.764 -2.193 -0.301 28 H HIS 4 HN HIS 4 -0.365 -1.758 -3.677 29 HA HIS 4 HA HIS 4 -2.298 -2.985 -5.348 30 HB2 HIS 4 HB1 HIS 4 -0.339 -0.699 -5.930 31 HB3 HIS 4 HB2 HIS 4 -1.756 -1.157 -6.942 32 HD1 HIS 4 HD1 HIS 4 -4.100 -1.212 -5.295 33 HD2 HIS 4 HD2 HIS 4 -0.977 1.395 -4.257 34 HE1 HIS 4 HE1 HIS 4 -5.081 0.568 -3.785 35 HE2 HIS 4 HE2 HIS 4 -3.171 2.119 -3.182 36 H ILE 5 HN ILE 5 1.023 -3.560 -4.743 37 HA ILE 5 HA ILE 5 1.797 -4.443 -7.314 38 HB ILE 5 HB ILE 5 2.916 -5.156 -4.557 39 HG12 ILE 5 HG11 ILE 5 3.732 -2.929 -6.525 40 HG13 ILE 5 HG12 ILE 5 2.911 -2.692 -4.946 41 HG21 ILE 5 HG21 ILE 5 4.977 -5.783 -5.870 42 HG22 ILE 5 HG22 ILE 5 3.573 -6.780 -6.349 43 HG23 ILE 5 HG23 ILE 5 4.102 -5.417 -7.404 44 HD11 ILE 5 HD11 ILE 5 5.284 -2.201 -4.664 45 HD12 ILE 5 HD12 ILE 5 4.908 -3.718 -3.768 46 HD13 ILE 5 HD13 ILE 5 5.764 -3.789 -5.354 47 H ALA 6 HN ALA 6 0.572 -5.950 -4.272 48 HA ALA 6 HA ALA 6 0.527 -8.587 -5.224 49 HB1 ALA 6 HB1 ALA 6 -1.106 -7.216 -2.992 50 HB2 ALA 6 HB2 ALA 6 -0.943 -9.002 -3.221 51 HB3 ALA 6 HB3 ALA 6 0.493 -8.008 -2.788 52 H GLY 7 HN GLY 7 -1.782 -5.876 -5.310 53 HA2 GLY 7 HA1 GLY 7 -3.975 -7.484 -6.111 54 HA3 GLY 7 HA2 GLY 7 -3.877 -5.692 -5.985 55 H PHE 8 HN PHE 8 -1.328 -6.417 -7.820 56 HA PHE 8 HA PHE 8 -2.700 -6.023 -10.365 57 HB2 PHE 8 HB1 PHE 8 -0.752 -4.553 -9.839 58 HB3 PHE 8 HB2 PHE 8 0.259 -5.982 -9.463 59 HD1 PHE 8 HD2 PHE 8 -1.891 -4.790 -12.381 60 HD2 PHE 8 HD1 PHE 8 1.823 -6.494 -11.042 61 HE1 PHE 8 HE2 PHE 8 -1.066 -4.842 -14.714 62 HE2 PHE 8 HE1 PHE 8 2.641 -6.556 -13.363 63 HZ PHE 8 HZ PHE 8 1.200 -5.718 -15.214 64 H LEU 9 HN LEU 9 -0.305 -8.177 -8.771 65 HA LEU 9 HA LEU 9 -0.140 -9.978 -10.913 66 HB2 LEU 9 HB1 LEU 9 0.663 -10.221 -7.961 67 HB3 LEU 9 HB2 LEU 9 1.177 -11.357 -9.250 68 HG LEU 9 HG LEU 9 1.800 -8.335 -9.172 69 HD11 LEU 9 HD11 LEU 9 2.944 -9.523 -7.324 70 HD12 LEU 9 HD12 LEU 9 3.648 -10.701 -8.500 71 HD13 LEU 9 HD13 LEU 9 4.114 -8.958 -8.578 72 HD21 LEU 9 HD21 LEU 9 1.799 -9.180 -11.513 73 HD22 LEU 9 HD22 LEU 9 3.461 -8.786 -10.959 74 HD23 LEU 9 HD23 LEU 9 2.933 -10.503 -11.045 75 H SER 10 HN SER 10 -2.125 -9.909 -7.972 76 HA SER 10 HA SER 10 -3.079 -12.543 -8.136 77 HB2 SER 10 HB1 SER 10 -3.254 -11.058 -6.090 78 HB3 SER 10 HB2 SER 10 -4.495 -10.077 -6.947 79 HG SER 10 HG SER 10 -4.598 -12.795 -6.122 80 H ASN 11 HN ASN 11 -4.184 -9.466 -9.676 81 HA ASN 11 HA ASN 11 -6.611 -10.546 -10.619 82 HB2 ASN 11 HB1 ASN 11 -4.988 -8.084 -11.506 83 HB3 ASN 11 HB2 ASN 11 -6.605 -8.512 -12.184 84 HD21 ASN 11 HD21 ASN 11 -6.771 -6.157 -11.262 85 HD22 ASN 11 HD22 ASN 11 -7.426 -6.031 -9.658 86 H LEU 12 HN LEU 12 -3.254 -10.455 -11.943 87 HA LEU 12 HA LEU 12 -3.948 -11.127 -14.561 88 HB2 LEU 12 HB1 LEU 12 -1.458 -11.184 -12.765 89 HB3 LEU 12 HB2 LEU 12 -1.388 -11.813 -14.425 90 HG LEU 12 HG LEU 12 -2.229 -8.946 -13.732 91 HD11 LEU 12 HD11 LEU 12 0.518 -10.052 -14.606 92 HD12 LEU 12 HD12 LEU 12 0.077 -8.308 -14.496 93 HD13 LEU 12 HD13 LEU 12 0.103 -9.322 -13.008 94 HD21 LEU 12 HD21 LEU 12 -3.070 -9.697 -15.963 95 HD22 LEU 12 HD22 LEU 12 -1.741 -8.500 -16.153 96 HD23 LEU 12 HD23 LEU 12 -1.412 -10.255 -16.409 97 H PHE 13 HN PHE 13 -2.454 -13.046 -11.849 98 HA PHE 13 HA PHE 13 -2.613 -15.367 -13.544 99 HB2 PHE 13 HB1 PHE 13 -1.502 -15.170 -10.694 100 HB3 PHE 13 HB2 PHE 13 -1.162 -16.466 -11.910 101 HD1 PHE 13 HD1 PHE 13 -0.559 -15.021 -14.396 102 HD2 PHE 13 HD2 PHE 13 0.446 -13.982 -10.342 103 HE1 PHE 13 HE1 PHE 13 1.292 -13.616 -15.212 104 HE2 PHE 13 HE2 PHE 13 2.322 -12.609 -11.165 105 HZ PHE 13 HZ PHE 13 2.724 -12.383 -13.609 106 HN1 NH2 14 HN1 NH2 14 -4.795 -14.067 -11.221 107 HN2 NH2 14 HN2 NH2 14 -5.614 -15.545 -10.831 Start of MODEL 16 1 H1 PHE 1 HT1 PHE 1 2.616 -1.513 0.359 2 H2 PHE 1 HT2 PHE 1 4.085 -2.294 0.707 3 H3 PHE 1 HT3 PHE 1 4.054 -0.617 0.469 4 HA PHE 1 HA PHE 1 3.498 -0.831 -1.766 5 HB2 PHE 1 HB1 PHE 1 5.544 -1.892 -2.724 6 HB3 PHE 1 HB2 PHE 1 5.897 -0.848 -1.316 7 HD1 PHE 1 HD2 PHE 1 6.693 -1.796 0.792 8 HD2 PHE 1 HD1 PHE 1 5.830 -4.347 -2.561 9 HE1 PHE 1 HE2 PHE 1 7.992 -3.619 1.840 10 HE2 PHE 1 HE1 PHE 1 7.147 -6.157 -1.520 11 HZ PHE 1 HZ PHE 1 8.232 -5.799 0.681 12 H LEU 2 HN LEU 2 3.430 -4.079 -0.234 13 HA LEU 2 HA LEU 2 2.522 -5.317 -2.648 14 HB2 LEU 2 HB1 LEU 2 2.426 -7.385 -1.290 15 HB3 LEU 2 HB2 LEU 2 4.036 -6.622 -1.319 16 HG LEU 2 HG LEU 2 2.219 -5.932 1.016 17 HD11 LEU 2 HD11 LEU 2 2.835 -8.012 2.228 18 HD12 LEU 2 HD12 LEU 2 1.865 -8.377 0.751 19 HD13 LEU 2 HD13 LEU 2 3.650 -8.646 0.748 20 HD21 LEU 2 HD21 LEU 2 4.530 -4.929 0.910 21 HD22 LEU 2 HD22 LEU 2 4.336 -6.033 2.315 22 HD23 LEU 2 HD23 LEU 2 5.229 -6.587 0.854 23 H SER 3 HN SER 3 0.735 -3.524 -2.528 24 HA SER 3 HA SER 3 -1.668 -4.807 -1.591 25 HB2 SER 3 HB1 SER 3 -1.061 -1.770 -1.454 26 HB3 SER 3 HB2 SER 3 -2.663 -2.527 -1.100 27 HG SER 3 HG SER 3 -1.785 -3.481 0.673 28 H HIS 4 HN HIS 4 -0.207 -2.127 -3.520 29 HA HIS 4 HA HIS 4 -2.099 -2.414 -5.614 30 HB2 HIS 4 HB1 HIS 4 0.556 -0.870 -5.464 31 HB3 HIS 4 HB2 HIS 4 -0.628 -0.763 -6.820 32 HD1 HIS 4 HD1 HIS 4 -0.230 1.838 -5.742 33 HD2 HIS 4 HD2 HIS 4 -2.860 -0.783 -3.782 34 HE1 HIS 4 HE1 HIS 4 -1.788 3.254 -4.333 35 HE2 HIS 4 HE2 HIS 4 -3.361 1.640 -3.173 36 H ILE 5 HN ILE 5 1.323 -3.349 -4.990 37 HA ILE 5 HA ILE 5 1.777 -4.426 -7.546 38 HB ILE 5 HB ILE 5 3.205 -4.896 -4.882 39 HG12 ILE 5 HG11 ILE 5 3.745 -2.943 -7.207 40 HG13 ILE 5 HG12 ILE 5 3.132 -2.497 -5.583 41 HG21 ILE 5 HG21 ILE 5 5.112 -5.680 -6.355 42 HG22 ILE 5 HG22 ILE 5 3.679 -6.734 -6.515 43 HG23 ILE 5 HG23 ILE 5 4.042 -5.522 -7.799 44 HD11 ILE 5 HD11 ILE 5 5.512 -1.980 -5.665 45 HD12 ILE 5 HD12 ILE 5 5.268 -3.372 -4.546 46 HD13 ILE 5 HD13 ILE 5 5.926 -3.644 -6.205 47 H ALA 6 HN ALA 6 0.783 -5.809 -4.366 48 HA ALA 6 HA ALA 6 0.823 -8.484 -5.208 49 HB1 ALA 6 HB1 ALA 6 -0.558 -8.921 -3.157 50 HB2 ALA 6 HB2 ALA 6 0.838 -7.851 -2.799 51 HB3 ALA 6 HB3 ALA 6 -0.809 -7.143 -2.966 52 H GLY 7 HN GLY 7 -1.659 -5.923 -5.328 53 HA2 GLY 7 HA1 GLY 7 -3.765 -7.706 -5.946 54 HA3 GLY 7 HA2 GLY 7 -3.788 -5.905 -5.917 55 H PHE 8 HN PHE 8 -1.389 -6.147 -7.745 56 HA PHE 8 HA PHE 8 -2.738 -5.973 -10.277 57 HB2 PHE 8 HB1 PHE 8 -0.828 -4.466 -9.791 58 HB3 PHE 8 HB2 PHE 8 0.222 -5.859 -9.397 59 HD1 PHE 8 HD2 PHE 8 -1.917 -4.678 -12.318 60 HD2 PHE 8 HD1 PHE 8 1.773 -6.425 -10.972 61 HE1 PHE 8 HE2 PHE 8 -1.088 -4.732 -14.650 62 HE2 PHE 8 HE1 PHE 8 2.598 -6.488 -13.295 63 HZ PHE 8 HZ PHE 8 1.171 -5.629 -15.146 64 H LEU 9 HN LEU 9 -0.293 -8.091 -8.738 65 HA LEU 9 HA LEU 9 -0.207 -9.969 -10.839 66 HB2 LEU 9 HB1 LEU 9 0.664 -10.138 -7.901 67 HB3 LEU 9 HB2 LEU 9 1.074 -11.352 -9.153 68 HG LEU 9 HG LEU 9 1.891 -8.375 -9.143 69 HD11 LEU 9 HD11 LEU 9 4.188 -9.181 -8.715 70 HD12 LEU 9 HD12 LEU 9 3.064 -9.705 -7.402 71 HD13 LEU 9 HD13 LEU 9 3.602 -10.888 -8.658 72 HD21 LEU 9 HD21 LEU 9 1.692 -9.118 -11.491 73 HD22 LEU 9 HD22 LEU 9 3.418 -8.931 -11.040 74 HD23 LEU 9 HD23 LEU 9 2.695 -10.576 -11.145 75 H SER 10 HN SER 10 -2.166 -9.695 -7.924 76 HA SER 10 HA SER 10 -3.227 -12.278 -7.892 77 HB2 SER 10 HB1 SER 10 -3.434 -10.573 -6.016 78 HB3 SER 10 HB2 SER 10 -4.626 -9.674 -7.018 79 HG SER 10 HG SER 10 -4.798 -12.258 -5.869 80 H ASN 11 HN ASN 11 -4.302 -9.295 -9.634 81 HA ASN 11 HA ASN 11 -6.672 -10.417 -10.644 82 HB2 ASN 11 HB1 ASN 11 -4.963 -8.039 -11.612 83 HB3 ASN 11 HB2 ASN 11 -6.583 -8.455 -12.297 84 HD21 ASN 11 HD21 ASN 11 -6.185 -5.949 -11.232 85 HD22 ASN 11 HD22 ASN 11 -7.063 -5.777 -9.744 86 H LEU 12 HN LEU 12 -3.275 -10.337 -11.883 87 HA LEU 12 HA LEU 12 -3.879 -11.221 -14.466 88 HB2 LEU 12 HB1 LEU 12 -1.448 -11.059 -12.597 89 HB3 LEU 12 HB2 LEU 12 -1.298 -11.816 -14.198 90 HG LEU 12 HG LEU 12 -2.302 -8.945 -13.793 91 HD11 LEU 12 HD11 LEU 12 0.558 -9.944 -14.382 92 HD12 LEU 12 HD12 LEU 12 0.006 -8.229 -14.477 93 HD13 LEU 12 HD13 LEU 12 -0.016 -9.091 -12.896 94 HD21 LEU 12 HD21 LEU 12 -2.948 -9.948 -15.993 95 HD22 LEU 12 HD22 LEU 12 -1.689 -8.680 -16.211 96 HD23 LEU 12 HD23 LEU 12 -1.230 -10.423 -16.285 97 H PHE 13 HN PHE 13 -2.644 -12.831 -11.467 98 HA PHE 13 HA PHE 13 -2.873 -15.416 -12.804 99 HB2 PHE 13 HB1 PHE 13 -1.572 -14.736 -10.104 100 HB3 PHE 13 HB2 PHE 13 -1.400 -16.276 -11.041 101 HD1 PHE 13 HD1 PHE 13 -0.877 -15.258 -13.823 102 HD2 PHE 13 HD2 PHE 13 0.523 -13.806 -10.020 103 HE1 PHE 13 HE1 PHE 13 1.041 -14.186 -14.934 104 HE2 PHE 13 HE2 PHE 13 2.463 -12.770 -11.136 105 HZ PHE 13 HZ PHE 13 2.703 -12.915 -13.603 106 HN1 NH2 14 HN1 NH2 14 -4.757 -15.985 -9.272 107 HN2 NH2 14 HN2 NH2 14 -3.042 -15.755 -9.404 Start of MODEL 17 1 H1 PHE 1 HT1 PHE 1 5.006 -1.815 -0.589 2 H2 PHE 1 HT2 PHE 1 5.927 -2.687 0.536 3 H3 PHE 1 HT3 PHE 1 6.704 -1.741 -0.643 4 HA PHE 1 HA PHE 1 5.807 -3.143 -2.362 5 HB2 PHE 1 HB1 PHE 1 8.105 -3.576 -1.328 6 HB3 PHE 1 HB2 PHE 1 7.335 -4.708 -0.157 7 HD1 PHE 1 HD1 PHE 1 7.207 -4.136 -3.926 8 HD2 PHE 1 HD2 PHE 1 7.803 -6.917 -0.699 9 HE1 PHE 1 HE1 PHE 1 7.514 -5.963 -5.556 10 HE2 PHE 1 HE2 PHE 1 8.138 -8.738 -2.337 11 HZ PHE 1 HZ PHE 1 7.982 -8.268 -4.769 12 H LEU 2 HN LEU 2 4.422 -4.806 -3.032 13 HA LEU 2 HA LEU 2 2.624 -5.965 -3.071 14 HB2 LEU 2 HB1 LEU 2 3.577 -7.121 -0.427 15 HB3 LEU 2 HB2 LEU 2 2.221 -7.791 -1.387 16 HG LEU 2 HG LEU 2 5.121 -7.513 -2.368 17 HD11 LEU 2 HD11 LEU 2 4.873 -9.176 -0.539 18 HD12 LEU 2 HD12 LEU 2 3.537 -9.986 -1.442 19 HD13 LEU 2 HD13 LEU 2 5.215 -9.989 -2.115 20 HD21 LEU 2 HD21 LEU 2 4.410 -9.015 -4.250 21 HD22 LEU 2 HD22 LEU 2 2.700 -8.900 -3.695 22 HD23 LEU 2 HD23 LEU 2 3.559 -7.435 -4.303 23 H SER 3 HN SER 3 1.256 -4.263 -3.133 24 HA SER 3 HA SER 3 -0.766 -4.388 -1.143 25 HB2 SER 3 HB1 SER 3 0.626 -2.527 -0.185 26 HB3 SER 3 HB2 SER 3 0.635 -1.692 -1.773 27 HG SER 3 HG SER 3 -0.929 -0.929 -0.235 28 H HIS 4 HN HIS 4 0.019 -1.883 -3.608 29 HA HIS 4 HA HIS 4 -2.237 -2.567 -5.179 30 HB2 HIS 4 HB1 HIS 4 0.139 -0.737 -5.862 31 HB3 HIS 4 HB2 HIS 4 -1.457 -0.772 -6.697 32 HD1 HIS 4 HD1 HIS 4 -3.497 -0.455 -4.640 33 HD2 HIS 4 HD2 HIS 4 0.244 1.381 -4.134 34 HE1 HIS 4 HE1 HIS 4 -3.804 1.422 -2.965 35 HE2 HIS 4 HE2 HIS 4 -1.527 2.500 -2.686 36 H ILE 5 HN ILE 5 1.188 -3.308 -5.075 37 HA ILE 5 HA ILE 5 1.507 -4.433 -7.626 38 HB ILE 5 HB ILE 5 2.989 -4.942 -4.994 39 HG12 ILE 5 HG11 ILE 5 3.576 -2.992 -7.302 40 HG13 ILE 5 HG12 ILE 5 2.957 -2.528 -5.684 41 HG21 ILE 5 HG21 ILE 5 4.848 -5.760 -6.503 42 HG22 ILE 5 HG22 ILE 5 3.383 -6.773 -6.650 43 HG23 ILE 5 HG23 ILE 5 3.760 -5.559 -7.929 44 HD11 ILE 5 HD11 ILE 5 5.045 -3.441 -4.614 45 HD12 ILE 5 HD12 ILE 5 5.718 -3.774 -6.254 46 HD13 ILE 5 HD13 ILE 5 5.358 -2.085 -5.758 47 H ALA 6 HN ALA 6 0.498 -5.697 -4.417 48 HA ALA 6 HA ALA 6 0.487 -8.408 -5.140 49 HB1 ALA 6 HB1 ALA 6 -0.873 -8.724 -3.057 50 HB2 ALA 6 HB2 ALA 6 0.537 -7.653 -2.762 51 HB3 ALA 6 HB3 ALA 6 -1.102 -6.936 -2.946 52 H GLY 7 HN GLY 7 -1.925 -5.792 -5.418 53 HA2 GLY 7 HA1 GLY 7 -4.077 -7.562 -5.924 54 HA3 GLY 7 HA2 GLY 7 -4.055 -5.766 -6.046 55 H PHE 8 HN PHE 8 -1.667 -6.096 -7.766 56 HA PHE 8 HA PHE 8 -2.955 -6.162 -10.331 57 HB2 PHE 8 HB1 PHE 8 -1.130 -4.518 -9.960 58 HB3 PHE 8 HB2 PHE 8 -0.027 -5.804 -9.397 59 HD1 PHE 8 HD1 PHE 8 -2.112 -5.058 -12.499 60 HD2 PHE 8 HD2 PHE 8 1.589 -6.505 -10.855 61 HE1 PHE 8 HE1 PHE 8 -1.232 -5.421 -14.784 62 HE2 PHE 8 HE2 PHE 8 2.463 -6.873 -13.129 63 HZ PHE 8 HZ PHE 8 1.056 -6.327 -15.108 64 H LEU 9 HN LEU 9 -0.420 -8.040 -8.639 65 HA LEU 9 HA LEU 9 -0.149 -10.008 -10.617 66 HB2 LEU 9 HB1 LEU 9 0.499 -9.988 -7.620 67 HB3 LEU 9 HB2 LEU 9 0.991 -11.317 -8.719 68 HG LEU 9 HG LEU 9 1.795 -8.361 -9.066 69 HD11 LEU 9 HD11 LEU 9 4.034 -9.006 -8.241 70 HD12 LEU 9 HD12 LEU 9 2.771 -9.291 -6.985 71 HD13 LEU 9 HD13 LEU 9 3.454 -10.684 -7.910 72 HD21 LEU 9 HD21 LEU 9 1.853 -9.569 -11.232 73 HD22 LEU 9 HD22 LEU 9 3.517 -9.220 -10.654 74 HD23 LEU 9 HD23 LEU 9 2.844 -10.883 -10.493 75 H SER 10 HN SER 10 -2.373 -9.710 -7.885 76 HA SER 10 HA SER 10 -3.357 -12.333 -7.934 77 HB2 SER 10 HB1 SER 10 -3.731 -10.668 -6.060 78 HB3 SER 10 HB2 SER 10 -4.880 -9.775 -7.117 79 HG SER 10 HG SER 10 -6.164 -11.626 -7.144 80 H ASN 11 HN ASN 11 -4.354 -9.346 -9.777 81 HA ASN 11 HA ASN 11 -6.565 -10.671 -10.910 82 HB2 ASN 11 HB1 ASN 11 -7.125 -8.749 -12.081 83 HB3 ASN 11 HB2 ASN 11 -6.365 -8.154 -10.564 84 HD21 ASN 11 HD21 ASN 11 -5.499 -8.832 -14.058 85 HD22 ASN 11 HD22 ASN 11 -4.480 -7.435 -14.212 86 H LEU 12 HN LEU 12 -3.168 -10.358 -11.785 87 HA LEU 12 HA LEU 12 -3.302 -11.028 -14.448 88 HB2 LEU 12 HB1 LEU 12 -1.431 -10.093 -12.699 89 HB3 LEU 12 HB2 LEU 12 -0.866 -11.776 -12.755 90 HG LEU 12 HG LEU 12 -1.313 -9.865 -15.112 91 HD11 LEU 12 HD11 LEU 12 1.176 -9.696 -15.226 92 HD12 LEU 12 HD12 LEU 12 0.557 -9.169 -13.616 93 HD13 LEU 12 HD13 LEU 12 1.326 -10.790 -13.798 94 HD21 LEU 12 HD21 LEU 12 -1.547 -12.203 -15.926 95 HD22 LEU 12 HD22 LEU 12 0.010 -11.514 -16.504 96 HD23 LEU 12 HD23 LEU 12 -0.003 -12.669 -15.119 97 H PHE 13 HN PHE 13 -2.465 -13.064 -11.561 98 HA PHE 13 HA PHE 13 -2.290 -15.383 -13.261 99 HB2 PHE 13 HB1 PHE 13 -1.966 -15.183 -10.214 100 HB3 PHE 13 HB2 PHE 13 -1.434 -16.556 -11.265 101 HD1 PHE 13 HD2 PHE 13 -0.111 -15.133 -13.559 102 HD2 PHE 13 HD1 PHE 13 -0.003 -14.319 -9.332 103 HE1 PHE 13 HE2 PHE 13 2.051 -13.998 -13.829 104 HE2 PHE 13 HE1 PHE 13 2.182 -13.201 -9.612 105 HZ PHE 13 HZ PHE 13 3.206 -13.021 -11.863 106 HN1 NH2 14 HN1 NH2 14 -4.914 -13.936 -11.545 107 HN2 NH2 14 HN2 NH2 14 -5.903 -15.357 -11.418 Start of MODEL 18 1 H1 PHE 1 HT1 PHE 1 2.237 0.954 -0.265 2 H2 PHE 1 HT2 PHE 1 1.251 2.086 -1.047 3 H3 PHE 1 HT3 PHE 1 0.711 0.489 -0.853 4 HA PHE 1 HA PHE 1 1.462 1.046 -3.088 5 HB2 PHE 1 HB1 PHE 1 3.889 1.298 -3.596 6 HB3 PHE 1 HB2 PHE 1 3.259 2.627 -2.578 7 HD1 PHE 1 HD2 PHE 1 3.859 2.757 -0.160 8 HD2 PHE 1 HD1 PHE 1 5.579 -0.214 -2.751 9 HE1 PHE 1 HE2 PHE 1 5.659 2.363 1.486 10 HE2 PHE 1 HE1 PHE 1 7.387 -0.597 -1.106 11 HZ PHE 1 HZ PHE 1 7.429 0.689 1.016 12 H LEU 2 HN LEU 2 2.716 -1.147 -0.551 13 HA LEU 2 HA LEU 2 3.704 -3.102 -2.255 14 HB2 LEU 2 HB1 LEU 2 2.538 -3.486 0.575 15 HB3 LEU 2 HB2 LEU 2 3.566 -4.638 -0.337 16 HG LEU 2 HG LEU 2 5.301 -2.608 -0.384 17 HD11 LEU 2 HD11 LEU 2 5.296 -1.372 1.826 18 HD12 LEU 2 HD12 LEU 2 3.928 -0.881 0.772 19 HD13 LEU 2 HD13 LEU 2 3.641 -2.001 2.158 20 HD21 LEU 2 HD21 LEU 2 4.809 -4.385 2.086 21 HD22 LEU 2 HD22 LEU 2 5.699 -4.852 0.586 22 HD23 LEU 2 HD23 LEU 2 6.358 -3.563 1.658 23 H SER 3 HN SER 3 0.468 -2.565 -0.843 24 HA SER 3 HA SER 3 -0.622 -5.023 -1.642 25 HB2 SER 3 HB1 SER 3 -1.444 -3.523 0.255 26 HB3 SER 3 HB2 SER 3 -2.131 -2.414 -0.985 27 HG SER 3 HG SER 3 -3.422 -4.151 -1.674 28 H HIS 4 HN HIS 4 0.037 -2.084 -3.436 29 HA HIS 4 HA HIS 4 -2.045 -2.359 -5.332 30 HB2 HIS 4 HB1 HIS 4 0.641 -0.894 -5.603 31 HB3 HIS 4 HB2 HIS 4 -0.770 -0.732 -6.707 32 HD1 HIS 4 HD1 HIS 4 -0.006 1.823 -5.726 33 HD2 HIS 4 HD2 HIS 4 -2.430 -0.624 -3.327 34 HE1 HIS 4 HE1 HIS 4 -1.201 3.335 -4.078 35 HE2 HIS 4 HE2 HIS 4 -2.654 1.825 -2.655 36 H ILE 5 HN ILE 5 1.367 -3.441 -5.059 37 HA ILE 5 HA ILE 5 1.522 -4.475 -7.680 38 HB ILE 5 HB ILE 5 3.215 -5.064 -5.203 39 HG12 ILE 5 HG11 ILE 5 3.270 -2.661 -5.675 40 HG13 ILE 5 HG12 ILE 5 4.822 -3.438 -6.101 41 HG21 ILE 5 HG21 ILE 5 4.948 -5.764 -6.927 42 HG22 ILE 5 HG22 ILE 5 3.510 -6.838 -6.891 43 HG23 ILE 5 HG23 ILE 5 3.685 -5.625 -8.210 44 HD11 ILE 5 HD11 ILE 5 4.219 -1.749 -7.800 45 HD12 ILE 5 HD12 ILE 5 4.178 -3.384 -8.548 46 HD13 ILE 5 HD13 ILE 5 2.641 -2.549 -8.108 47 H ALA 6 HN ALA 6 0.850 -5.829 -4.421 48 HA ALA 6 HA ALA 6 0.769 -8.509 -5.143 49 HB1 ALA 6 HB1 ALA 6 0.876 -7.697 -2.776 50 HB2 ALA 6 HB2 ALA 6 -0.779 -7.011 -2.935 51 HB3 ALA 6 HB3 ALA 6 -0.530 -8.798 -3.007 52 H GLY 7 HN GLY 7 -1.721 -5.955 -5.253 53 HA2 GLY 7 HA1 GLY 7 -3.825 -7.769 -5.815 54 HA3 GLY 7 HA2 GLY 7 -3.882 -5.971 -5.742 55 H PHE 8 HN PHE 8 -1.548 -6.075 -7.634 56 HA PHE 8 HA PHE 8 -2.970 -5.941 -10.136 57 HB2 PHE 8 HB1 PHE 8 -1.086 -4.358 -9.746 58 HB3 PHE 8 HB2 PHE 8 0.024 -5.713 -9.391 59 HD1 PHE 8 HD2 PHE 8 -2.229 -4.480 -12.191 60 HD2 PHE 8 HD1 PHE 8 1.405 -6.480 -11.067 61 HE1 PHE 8 HE2 PHE 8 -1.585 -4.659 -14.575 62 HE2 PHE 8 HE1 PHE 8 2.044 -6.674 -13.440 63 HZ PHE 8 HZ PHE 8 0.549 -5.756 -15.209 64 H LEU 9 HN LEU 9 -0.361 -7.976 -8.754 65 HA LEU 9 HA LEU 9 -0.301 -9.793 -10.889 66 HB2 LEU 9 HB1 LEU 9 0.602 -10.027 -7.968 67 HB3 LEU 9 HB2 LEU 9 1.000 -11.232 -9.230 68 HG LEU 9 HG LEU 9 1.784 -8.247 -9.262 69 HD11 LEU 9 HD11 LEU 9 2.963 -9.497 -7.475 70 HD12 LEU 9 HD12 LEU 9 3.540 -10.709 -8.685 71 HD13 LEU 9 HD13 LEU 9 4.089 -8.990 -8.792 72 HD21 LEU 9 HD21 LEU 9 2.685 -10.474 -11.191 73 HD22 LEU 9 HD22 LEU 9 1.597 -9.095 -11.593 74 HD23 LEU 9 HD23 LEU 9 3.305 -8.786 -11.139 75 H SER 10 HN SER 10 -2.287 -9.662 -7.999 76 HA SER 10 HA SER 10 -3.330 -12.259 -8.099 77 HB2 SER 10 HB1 SER 10 -3.553 -10.635 -6.157 78 HB3 SER 10 HB2 SER 10 -4.776 -9.721 -7.110 79 HG SER 10 HG SER 10 -6.046 -11.589 -7.100 80 H ASN 11 HN ASN 11 -4.103 -9.342 -10.043 81 HA ASN 11 HA ASN 11 -6.578 -10.307 -11.000 82 HB2 ASN 11 HB1 ASN 11 -4.665 -8.250 -12.267 83 HB3 ASN 11 HB2 ASN 11 -6.342 -8.588 -12.828 84 HD21 ASN 11 HD21 ASN 11 -5.022 -6.097 -11.629 85 HD22 ASN 11 HD22 ASN 11 -6.059 -5.642 -10.313 86 H LEU 12 HN LEU 12 -3.122 -10.499 -12.234 87 HA LEU 12 HA LEU 12 -3.789 -11.761 -14.610 88 HB2 LEU 12 HB1 LEU 12 -1.286 -11.501 -12.825 89 HB3 LEU 12 HB2 LEU 12 -1.280 -12.444 -14.329 90 HG LEU 12 HG LEU 12 -0.267 -10.398 -14.785 91 HD11 LEU 12 HD11 LEU 12 -3.086 -10.185 -16.017 92 HD12 LEU 12 HD12 LEU 12 -1.561 -9.480 -16.663 93 HD13 LEU 12 HD13 LEU 12 -1.763 -11.271 -16.592 94 HD21 LEU 12 HD21 LEU 12 -1.217 -8.152 -14.532 95 HD22 LEU 12 HD22 LEU 12 -2.686 -8.824 -13.740 96 HD23 LEU 12 HD23 LEU 12 -1.065 -9.001 -12.953 97 H PHE 13 HN PHE 13 -2.411 -13.024 -11.487 98 HA PHE 13 HA PHE 13 -2.698 -15.708 -12.546 99 HB2 PHE 13 HB1 PHE 13 -1.514 -14.888 -9.834 100 HB3 PHE 13 HB2 PHE 13 -1.250 -16.431 -10.740 101 HD1 PHE 13 HD2 PHE 13 -0.582 -15.558 -13.480 102 HD2 PHE 13 HD1 PHE 13 0.463 -13.744 -9.720 103 HE1 PHE 13 HE2 PHE 13 1.308 -14.399 -14.558 104 HE2 PHE 13 HE1 PHE 13 2.373 -12.618 -10.799 105 HZ PHE 13 HZ PHE 13 2.768 -12.894 -13.233 106 HN1 NH2 14 HN1 NH2 14 -4.821 -16.448 -12.341 107 HN2 NH2 14 HN2 NH2 14 -5.719 -16.441 -10.856 Start of MODEL 19 1 H1 PHE 1 HT1 PHE 1 5.130 -2.600 -0.044 2 H2 PHE 1 HT2 PHE 1 5.151 -0.910 -0.138 3 H3 PHE 1 HT3 PHE 1 3.683 -1.722 0.115 4 HA PHE 1 HA PHE 1 3.947 -0.896 -2.118 5 HB2 PHE 1 HB1 PHE 1 5.570 -1.927 -3.709 6 HB3 PHE 1 HB2 PHE 1 6.377 -1.039 -2.382 7 HD1 PHE 1 HD2 PHE 1 5.717 -4.396 -3.832 8 HD2 PHE 1 HD1 PHE 1 7.686 -2.219 -0.689 9 HE1 PHE 1 HE2 PHE 1 7.131 -6.362 -3.357 10 HE2 PHE 1 HE1 PHE 1 9.092 -4.196 -0.206 11 HZ PHE 1 HZ PHE 1 8.824 -6.268 -1.543 12 H LEU 2 HN LEU 2 4.078 -4.240 -0.844 13 HA LEU 2 HA LEU 2 2.684 -5.297 -3.085 14 HB2 LEU 2 HB1 LEU 2 2.790 -7.452 -1.846 15 HB3 LEU 2 HB2 LEU 2 4.370 -6.714 -2.207 16 HG LEU 2 HG LEU 2 3.163 -6.117 0.514 17 HD11 LEU 2 HD11 LEU 2 2.681 -8.537 0.228 18 HD12 LEU 2 HD12 LEU 2 4.403 -8.842 -0.219 19 HD13 LEU 2 HD13 LEU 2 3.988 -8.275 1.444 20 HD21 LEU 2 HD21 LEU 2 5.425 -5.163 -0.092 21 HD22 LEU 2 HD22 LEU 2 5.523 -6.328 1.271 22 HD23 LEU 2 HD23 LEU 2 6.031 -6.832 -0.381 23 H SER 3 HN SER 3 0.917 -3.721 -2.786 24 HA SER 3 HA SER 3 -1.310 -5.072 -1.605 25 HB2 SER 3 HB1 SER 3 -0.684 -2.065 -1.141 26 HB3 SER 3 HB2 SER 3 -2.308 -2.814 -0.872 27 HG SER 3 HG SER 3 0.123 -3.464 0.438 28 H HIS 4 HN HIS 4 -0.023 -2.231 -3.429 29 HA HIS 4 HA HIS 4 -2.072 -2.393 -5.392 30 HB2 HIS 4 HB1 HIS 4 0.582 -0.846 -5.318 31 HB3 HIS 4 HB2 HIS 4 -0.666 -0.682 -6.609 32 HD1 HIS 4 HD1 HIS 4 -0.199 1.865 -5.374 33 HD2 HIS 4 HD2 HIS 4 -2.801 -0.869 -3.534 34 HE1 HIS 4 HE1 HIS 4 -1.725 3.192 -3.850 35 HE2 HIS 4 HE2 HIS 4 -3.283 1.513 -2.767 36 H ILE 5 HN ILE 5 1.386 -3.351 -5.044 37 HA ILE 5 HA ILE 5 1.617 -4.374 -7.659 38 HB ILE 5 HB ILE 5 3.260 -4.915 -5.141 39 HG12 ILE 5 HG11 ILE 5 3.266 -2.514 -5.696 40 HG13 ILE 5 HG12 ILE 5 4.853 -3.277 -5.999 41 HG21 ILE 5 HG21 ILE 5 3.638 -6.724 -6.768 42 HG22 ILE 5 HG22 ILE 5 3.828 -5.541 -8.113 43 HG23 ILE 5 HG23 ILE 5 5.053 -5.618 -6.791 44 HD11 ILE 5 HD11 ILE 5 2.774 -2.528 -8.169 45 HD12 ILE 5 HD12 ILE 5 4.299 -1.656 -7.790 46 HD13 ILE 5 HD13 ILE 5 4.368 -3.317 -8.476 47 H ALA 6 HN ALA 6 0.831 -5.811 -4.439 48 HA ALA 6 HA ALA 6 0.779 -8.466 -5.358 49 HB1 ALA 6 HB1 ALA 6 0.984 -7.918 -2.937 50 HB2 ALA 6 HB2 ALA 6 -0.653 -7.169 -2.957 51 HB3 ALA 6 HB3 ALA 6 -0.459 -8.944 -3.226 52 H GLY 7 HN GLY 7 -1.629 -5.841 -5.270 53 HA2 GLY 7 HA1 GLY 7 -3.823 -7.556 -5.788 54 HA3 GLY 7 HA2 GLY 7 -3.791 -5.757 -5.705 55 H PHE 8 HN PHE 8 -1.477 -6.080 -7.680 56 HA PHE 8 HA PHE 8 -2.976 -5.868 -10.145 57 HB2 PHE 8 HB1 PHE 8 -1.054 -4.333 -9.826 58 HB3 PHE 8 HB2 PHE 8 0.028 -5.703 -9.437 59 HD1 PHE 8 HD1 PHE 8 -2.193 -4.471 -12.261 60 HD2 PHE 8 HD2 PHE 8 1.371 -6.572 -11.095 61 HE1 PHE 8 HE1 PHE 8 -1.549 -4.709 -14.642 62 HE2 PHE 8 HE2 PHE 8 2.007 -6.824 -13.465 63 HZ PHE 8 HZ PHE 8 0.547 -5.889 -15.251 64 H LEU 9 HN LEU 9 -0.390 -7.929 -8.745 65 HA LEU 9 HA LEU 9 -0.385 -9.812 -10.813 66 HB2 LEU 9 HB1 LEU 9 0.560 -9.922 -7.894 67 HB3 LEU 9 HB2 LEU 9 0.882 -11.222 -9.077 68 HG LEU 9 HG LEU 9 1.830 -8.296 -9.276 69 HD11 LEU 9 HD11 LEU 9 3.399 -10.886 -8.706 70 HD12 LEU 9 HD12 LEU 9 4.099 -9.230 -8.883 71 HD13 LEU 9 HD13 LEU 9 2.993 -9.600 -7.504 72 HD21 LEU 9 HD21 LEU 9 2.446 -10.652 -11.166 73 HD22 LEU 9 HD22 LEU 9 1.505 -9.168 -11.573 74 HD23 LEU 9 HD23 LEU 9 3.254 -9.043 -11.191 75 H SER 10 HN SER 10 -2.385 -9.514 -7.983 76 HA SER 10 HA SER 10 -3.425 -12.094 -7.836 77 HB2 SER 10 HB1 SER 10 -3.747 -10.259 -6.105 78 HB3 SER 10 HB2 SER 10 -4.884 -9.446 -7.235 79 HG SER 10 HG SER 10 -5.112 -11.956 -5.931 80 H ASN 11 HN ASN 11 -4.284 -9.316 -9.964 81 HA ASN 11 HA ASN 11 -6.620 -10.502 -11.002 82 HB2 ASN 11 HB1 ASN 11 -4.827 -8.327 -12.255 83 HB3 ASN 11 HB2 ASN 11 -6.500 -8.743 -12.781 84 HD21 ASN 11 HD21 ASN 11 -5.139 -6.242 -11.501 85 HD22 ASN 11 HD22 ASN 11 -6.198 -5.813 -10.194 86 H LEU 12 HN LEU 12 -3.130 -10.526 -11.971 87 HA LEU 12 HA LEU 12 -3.524 -11.649 -14.492 88 HB2 LEU 12 HB1 LEU 12 -1.227 -11.157 -12.540 89 HB3 LEU 12 HB2 LEU 12 -0.975 -12.255 -13.911 90 HG LEU 12 HG LEU 12 -1.697 -10.458 -15.502 91 HD11 LEU 12 HD11 LEU 12 -1.603 -8.079 -14.817 92 HD12 LEU 12 HD12 LEU 12 -2.938 -8.916 -13.953 93 HD13 LEU 12 HD13 LEU 12 -1.388 -8.555 -13.096 94 HD21 LEU 12 HD21 LEU 12 0.766 -9.851 -13.743 95 HD22 LEU 12 HD22 LEU 12 0.692 -11.039 -15.099 96 HD23 LEU 12 HD23 LEU 12 0.502 -9.276 -15.432 97 H PHE 13 HN PHE 13 -2.326 -13.052 -11.351 98 HA PHE 13 HA PHE 13 -3.348 -15.656 -12.240 99 HB2 PHE 13 HB1 PHE 13 -1.363 -16.721 -10.988 100 HB3 PHE 13 HB2 PHE 13 -1.079 -16.059 -12.629 101 HD1 PHE 13 HD2 PHE 13 0.215 -14.032 -12.993 102 HD2 PHE 13 HD1 PHE 13 -0.244 -15.676 -9.048 103 HE1 PHE 13 HE2 PHE 13 2.159 -12.723 -12.222 104 HE2 PHE 13 HE1 PHE 13 1.699 -14.361 -8.277 105 HZ PHE 13 HZ PHE 13 2.913 -12.891 -9.863 106 HN1 NH2 14 HN1 NH2 14 -2.084 -13.854 -9.333 107 HN2 NH2 14 HN2 NH2 14 -3.289 -14.507 -8.263 Start of MODEL 20 1 H1 PHE 1 HT1 PHE 1 2.559 0.387 -0.343 2 H2 PHE 1 HT2 PHE 1 2.850 1.124 -1.844 3 H3 PHE 1 HT3 PHE 1 1.467 0.159 -1.622 4 HA PHE 1 HA PHE 1 3.126 -0.995 -2.867 5 HB2 PHE 1 HB1 PHE 1 5.308 -1.709 -1.796 6 HB3 PHE 1 HB2 PHE 1 5.186 0.057 -2.080 7 HD1 PHE 1 HD2 PHE 1 4.951 1.631 -0.213 8 HD2 PHE 1 HD1 PHE 1 5.303 -2.594 0.505 9 HE1 PHE 1 HE2 PHE 1 5.423 2.072 2.174 10 HE2 PHE 1 HE1 PHE 1 5.776 -2.150 2.888 11 HZ PHE 1 HZ PHE 1 5.830 0.184 3.730 12 H LEU 2 HN LEU 2 3.174 -3.274 -2.851 13 HA LEU 2 HA LEU 2 2.517 -5.259 -2.425 14 HB2 LEU 2 HB1 LEU 2 2.614 -4.589 0.545 15 HB3 LEU 2 HB2 LEU 2 2.415 -6.238 -0.133 16 HG LEU 2 HG LEU 2 4.839 -4.416 -0.648 17 HD11 LEU 2 HD11 LEU 2 6.071 -5.907 0.912 18 HD12 LEU 2 HD12 LEU 2 4.693 -5.091 1.741 19 HD13 LEU 2 HD13 LEU 2 4.556 -6.823 1.257 20 HD21 LEU 2 HD21 LEU 2 4.527 -6.030 -2.511 21 HD22 LEU 2 HD22 LEU 2 5.940 -6.496 -1.507 22 HD23 LEU 2 HD23 LEU 2 4.386 -7.390 -1.335 23 H SER 3 HN SER 3 0.444 -2.716 -1.800 24 HA SER 3 HA SER 3 -1.859 -4.403 -1.513 25 HB2 SER 3 HB1 SER 3 -3.092 -2.157 -1.557 26 HB3 SER 3 HB2 SER 3 -1.972 -2.407 -0.169 27 HG SER 3 HG SER 3 -1.747 -0.367 -1.092 28 H HIS 4 HN HIS 4 -0.450 -1.918 -3.683 29 HA HIS 4 HA HIS 4 -2.165 -2.545 -5.842 30 HB2 HIS 4 HB1 HIS 4 0.404 -0.855 -5.739 31 HB3 HIS 4 HB2 HIS 4 -0.791 -0.861 -7.088 32 HD1 HIS 4 HD1 HIS 4 -0.239 1.784 -5.809 33 HD2 HIS 4 HD2 HIS 4 -3.234 -0.778 -4.363 34 HE1 HIS 4 HE1 HIS 4 -1.895 3.215 -4.535 35 HE2 HIS 4 HE2 HIS 4 -3.690 1.639 -3.688 36 H ILE 5 HN ILE 5 1.141 -3.395 -4.817 37 HA ILE 5 HA ILE 5 1.979 -4.347 -7.328 38 HB ILE 5 HB ILE 5 3.107 -4.901 -4.539 39 HG12 ILE 5 HG11 ILE 5 3.822 -2.723 -6.602 40 HG13 ILE 5 HG12 ILE 5 2.963 -2.453 -5.051 41 HG21 ILE 5 HG21 ILE 5 3.884 -6.557 -6.252 42 HG22 ILE 5 HG22 ILE 5 4.336 -5.211 -7.363 43 HG23 ILE 5 HG23 ILE 5 5.219 -5.453 -5.809 44 HD11 ILE 5 HD11 ILE 5 5.293 -1.818 -4.746 45 HD12 ILE 5 HD12 ILE 5 5.004 -3.327 -3.803 46 HD13 ILE 5 HD13 ILE 5 5.880 -3.394 -5.376 47 H ALA 6 HN ALA 6 0.875 -5.976 -4.277 48 HA ALA 6 HA ALA 6 1.082 -8.560 -5.367 49 HB1 ALA 6 HB1 ALA 6 1.111 -8.078 -2.891 50 HB2 ALA 6 HB2 ALA 6 -0.613 -7.569 -2.993 51 HB3 ALA 6 HB3 ALA 6 -0.153 -9.282 -3.334 52 H GLY 7 HN GLY 7 -1.503 -6.106 -5.203 53 HA2 GLY 7 HA1 GLY 7 -3.568 -7.906 -5.870 54 HA3 GLY 7 HA2 GLY 7 -3.639 -6.110 -5.765 55 H PHE 8 HN PHE 8 -1.250 -6.335 -7.724 56 HA PHE 8 HA PHE 8 -2.738 -6.124 -10.176 57 HB2 PHE 8 HB1 PHE 8 -0.766 -4.641 -9.843 58 HB3 PHE 8 HB2 PHE 8 0.275 -6.047 -9.470 59 HD1 PHE 8 HD2 PHE 8 -1.994 -4.883 -12.300 60 HD2 PHE 8 HD1 PHE 8 1.688 -6.763 -11.124 61 HE1 PHE 8 HE2 PHE 8 -1.354 -5.129 -14.679 62 HE2 PHE 8 HE1 PHE 8 2.321 -7.023 -13.491 63 HZ PHE 8 HZ PHE 8 0.802 -6.200 -15.283 64 H LEU 9 HN LEU 9 -0.247 -8.277 -8.780 65 HA LEU 9 HA LEU 9 -0.244 -10.105 -10.910 66 HB2 LEU 9 HB1 LEU 9 0.648 -10.378 -7.986 67 HB3 LEU 9 HB2 LEU 9 1.040 -11.566 -9.274 68 HG LEU 9 HG LEU 9 1.850 -8.587 -9.294 69 HD11 LEU 9 HD11 LEU 9 2.988 -9.777 -7.453 70 HD12 LEU 9 HD12 LEU 9 3.562 -11.048 -8.601 71 HD13 LEU 9 HD13 LEU 9 4.146 -9.348 -8.769 72 HD21 LEU 9 HD21 LEU 9 1.709 -9.497 -11.607 73 HD22 LEU 9 HD22 LEU 9 3.419 -9.227 -11.130 74 HD23 LEU 9 HD23 LEU 9 2.744 -10.897 -11.137 75 H SER 10 HN SER 10 -2.127 -9.926 -7.899 76 HA SER 10 HA SER 10 -3.317 -12.452 -8.060 77 HB2 SER 10 HB1 SER 10 -4.411 -9.829 -6.876 78 HB3 SER 10 HB2 SER 10 -5.158 -11.455 -6.627 79 HG SER 10 HG SER 10 -3.732 -10.770 -4.958 80 H ASN 11 HN ASN 11 -4.249 -9.293 -9.617 81 HA ASN 11 HA ASN 11 -6.673 -10.397 -10.547 82 HB2 ASN 11 HB1 ASN 11 -7.235 -8.389 -11.534 83 HB3 ASN 11 HB2 ASN 11 -6.259 -7.919 -10.101 84 HD21 ASN 11 HD21 ASN 11 -5.860 -8.480 -13.701 85 HD22 ASN 11 HD22 ASN 11 -4.790 -7.129 -13.922 86 H LEU 12 HN LEU 12 -3.376 -10.232 -11.775 87 HA LEU 12 HA LEU 12 -3.864 -10.740 -14.439 88 HB2 LEU 12 HB1 LEU 12 -1.739 -9.997 -12.883 89 HB3 LEU 12 HB2 LEU 12 -1.269 -11.691 -13.143 90 HG LEU 12 HG LEU 12 -1.928 -9.576 -15.265 91 HD11 LEU 12 HD11 LEU 12 0.166 -9.099 -14.000 92 HD12 LEU 12 HD12 LEU 12 0.804 -10.735 -14.410 93 HD13 LEU 12 HD13 LEU 12 0.527 -9.521 -15.715 94 HD21 LEU 12 HD21 LEU 12 -2.415 -11.823 -16.209 95 HD22 LEU 12 HD22 LEU 12 -0.917 -11.160 -16.951 96 HD23 LEU 12 HD23 LEU 12 -0.801 -12.427 -15.673 97 H PHE 13 HN PHE 13 -2.758 -12.968 -11.790 98 HA PHE 13 HA PHE 13 -2.965 -15.189 -13.629 99 HB2 PHE 13 HB1 PHE 13 -2.074 -15.196 -10.692 100 HB3 PHE 13 HB2 PHE 13 -1.801 -16.504 -11.912 101 HD1 PHE 13 HD2 PHE 13 -0.821 -15.137 -14.305 102 HD2 PHE 13 HD1 PHE 13 -0.039 -14.240 -10.169 103 HE1 PHE 13 HE2 PHE 13 1.278 -14.016 -14.941 104 HE2 PHE 13 HE1 PHE 13 2.075 -13.140 -10.813 105 HZ PHE 13 HZ PHE 13 2.730 -13.006 -13.203 106 HN1 NH2 14 HN1 NH2 14 -5.160 -13.742 -11.396 107 HN2 NH2 14 HN2 NH2 14 -6.173 -15.128 -11.148