*HEADER ANTIMICROBIAL PROTEIN 09-APR-08 SMS20016 *TITLE NMR STRUCTURE OF TEMPORIN-1SA IN MICELLAR SDS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TEMPORIN-1SA; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: TEMPORIN-SHA; *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, ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR O.LEQUIN, K.SAITO remarks # SSA for VAL 6 : QG1 = g', QG2 = g (lowfield) remarks # SSA for ILE 5 : HG12 = g', HG13 = g (lowfield) remarks # DYANA upl file remarks # Temporin 1Sa of Rana saharica remarks # PHE LEU SER GLY ILE VAL GLY MET LEU GLY remarks # LYS LEU PHE NH2 remarks # SDS 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 2 and name HA ) (resid 3 and name HN ) 2.8 1.0 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 HA ) (resid 5 and name HN ) 3.8 2.0 0.0 assign (resid 2 and name HA ) (resid 5 and name HB ) 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 ) 5.0 3.2 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 ) 2.8 1.0 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 ) 4.0 2.2 0.0 assign (resid 3 and name HA ) (resid 6 and name HB ) 3.8 2.0 0.0 assign (resid 3 and name HA ) (resid 6 and name HG2* ) 3.8 2.0 0.0 assign (resid 3 and name HA ) (resid 6 and name HG1* ) 5.0 3.2 0.0 assign (resid 3 and name HA ) (resid 7 and name HN ) 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 ) 2.8 1.0 0.0 assign (resid 4 and name HA* ) (resid 6 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 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 HG2* ) 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 HG11 ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 5 and name HG12 ) 3.8 2.0 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 2.8 1.0 0.0 assign (resid 5 and name HB ) (resid 6 and name HN ) 3.3 1.5 0.0 assign (resid 5 and name 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 HA ) (resid 8 and name HB1 ) 3.8 2.0 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 6 and name HG2* ) 3.8 2.0 0.0 assign (resid 6 and name HN ) (resid 6 and name HG1* ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 6 and name HG2* ) 2.8 1.0 0.0 assign (resid 6 and name HA ) (resid 6 and name HG1* ) 2.8 1.0 0.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.3 1.5 0.0 assign (resid 6 and name HB ) (resid 7 and name HN ) 3.3 1.5 0.0 assign (resid 6 and name HG2* ) (resid 7 and name HN ) 5.0 3.2 0.0 assign (resid 6 and name HG1* ) (resid 7 and name HN ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 9 and name HN ) 3.8 2.0 0.0 assign (resid 6 and name HA ) (resid 9 and name HB1 ) 3.8 2.0 0.0 assign (resid 6 and name HA ) (resid 9 and name HB2 ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 9 and name HG ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 9 and name HD1* ) 5.0 3.2 0.0 assign (resid 6 and name HA ) (resid 10 and name HN ) 5.0 3.2 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 2.8 1.0 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.8 2.0 0.0 assign (resid 7 and name HA* ) (resid 9 and name HN ) 5.0 3.2 0.0 assign (resid 8 and name HN ) (resid 8 and name HA ) 2.8 1.0 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 ) 3.3 1.5 0.0 assign (resid 8 and name HN ) (resid 8 and name HG1 ) 5.0 3.2 0.0 assign (resid 8 and name HN ) (resid 8 and name HG2 ) 5.0 3.2 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 ) 3.8 2.0 0.0 assign (resid 8 and name HN ) (resid 10 and name HN ) 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 HD* ) 5.0 3.2 0.0 assign (resid 9 and name HN ) (resid 9 and name HA ) 2.8 1.0 0.0 assign (resid 9 and name HN ) (resid 9 and name HB1 ) 2.8 1.0 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 10 and name HN ) 2.8 1.0 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 ) 3.8 2.0 0.0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 5.0 3.2 0.0 assign (resid 9 and name HN ) (resid 11 and name HN ) 5.0 3.2 0.0 assign (resid 9 and name HA ) (resid 12 and name HB1 ) 3.8 2.0 0.0 assign (resid 9 and name HA ) (resid 12 and name HB2 ) 5.0 3.2 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 10 and name HN ) (resid 11 and name HN ) 2.8 1.0 0.0 assign (resid 10 and name HA1 ) (resid 11 and name HN ) 3.8 2.0 0.0 assign (resid 10 and name HA2 ) (resid 11 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 HG1 ) 3.8 2.0 0.0 assign (resid 11 and name HN ) (resid 11 and name HG2 ) 5.0 3.2 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 ) 2.8 1.0 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 ) 3.8 2.0 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 HD1* ) 5.0 3.2 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 ) 5.0 3.2 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 ) 2.8 1.0 0.0 assign (resid 13 and name HA ) (resid 13 and name HD* ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 13 and name HT1 ) 3.8 2.0 0.0 assign (resid 13 and name HN ) (resid 13 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 2.983 -1.943 0.553 2 H2 PHE 1 HT2 PHE 1 1.691 -0.857 0.718 3 H3 PHE 1 HT3 PHE 1 1.428 -2.392 0.038 4 HA PHE 1 HA PHE 1 2.878 -1.826 -1.790 5 HB2 PHE 1 HB1 PHE 1 0.355 -1.510 -1.938 6 HB3 PHE 1 HB2 PHE 1 0.550 0.179 -1.345 7 HD1 PHE 1 HD2 PHE 1 1.877 -2.130 -4.057 8 HD2 PHE 1 HD1 PHE 1 0.651 1.848 -2.975 9 HE1 PHE 1 HE2 PHE 1 2.267 -1.374 -6.379 10 HE2 PHE 1 HE1 PHE 1 1.037 2.598 -5.300 11 HZ PHE 1 HZ PHE 1 1.852 0.990 -7.004 12 H LEU 2 HN LEU 2 4.182 -0.267 -2.931 13 HA LEU 2 HA LEU 2 5.315 1.817 -1.223 14 HB2 LEU 2 HB1 LEU 2 6.185 0.652 -3.940 15 HB3 LEU 2 HB2 LEU 2 6.935 2.083 -3.162 16 HG LEU 2 HG LEU 2 7.500 0.632 -1.157 17 HD11 LEU 2 HD11 LEU 2 6.058 -1.354 -1.482 18 HD12 LEU 2 HD12 LEU 2 6.817 -1.680 -3.088 19 HD13 LEU 2 HD13 LEU 2 7.783 -1.837 -1.575 20 HD21 LEU 2 HD21 LEU 2 9.142 1.385 -2.881 21 HD22 LEU 2 HD22 LEU 2 9.549 -0.252 -2.248 22 HD23 LEU 2 HD23 LEU 2 8.783 -0.079 -3.872 23 H SER 3 HN SER 3 3.637 3.402 -1.282 24 HA SER 3 HA SER 3 2.754 4.287 -3.865 25 HB2 SER 3 HB1 SER 3 1.089 3.970 -1.996 26 HB3 SER 3 HB2 SER 3 1.907 5.267 -1.063 27 HG SER 3 HG SER 3 1.317 6.710 -2.654 28 H GLY 4 HN GLY 4 4.163 5.700 -0.856 29 HA2 GLY 4 HA1 GLY 4 4.585 8.216 -2.030 30 HA3 GLY 4 HA2 GLY 4 5.169 7.590 -0.442 31 H ILE 5 HN ILE 5 6.601 5.351 -1.769 32 HA ILE 5 HA ILE 5 9.069 6.665 -2.155 33 HB ILE 5 HB ILE 5 8.321 3.739 -2.587 34 HG12 ILE 5 HG11 ILE 5 9.449 5.255 -0.147 35 HG13 ILE 5 HG12 ILE 5 7.814 4.526 -0.279 36 HG21 ILE 5 HG21 ILE 5 10.446 4.383 -3.772 37 HG22 ILE 5 HG22 ILE 5 11.065 5.143 -2.259 38 HG23 ILE 5 HG23 ILE 5 10.807 3.362 -2.353 39 HD11 ILE 5 HD11 ILE 5 10.484 2.983 -0.212 40 HD12 ILE 5 HD12 ILE 5 9.224 3.058 1.067 41 HD13 ILE 5 HD13 ILE 5 8.866 2.237 -0.495 42 H VAL 6 HN VAL 6 6.652 5.077 -4.301 43 HA VAL 6 HA VAL 6 8.195 5.361 -6.634 44 HB VAL 6 HB VAL 6 5.198 4.894 -6.237 45 HG11 VAL 6 HG11 VAL 6 6.979 4.543 -8.751 46 HG12 VAL 6 HG12 VAL 6 5.295 3.923 -8.579 47 HG13 VAL 6 HG13 VAL 6 5.598 5.692 -8.567 48 HG21 VAL 6 HG21 VAL 6 6.636 3.142 -5.179 49 HG22 VAL 6 HG22 VAL 6 5.813 2.497 -6.633 50 HG23 VAL 6 HG23 VAL 6 7.560 2.946 -6.718 51 H GLY 7 HN GLY 7 6.070 7.340 -4.885 52 HA2 GLY 7 HA1 GLY 7 5.490 9.282 -6.905 53 HA3 GLY 7 HA2 GLY 7 5.265 9.426 -5.117 54 H MET 8 HN MET 8 7.874 8.990 -4.256 55 HA MET 8 HA MET 8 9.069 11.502 -4.490 56 HB2 MET 8 HB1 MET 8 9.238 10.007 -2.495 57 HB3 MET 8 HB2 MET 8 10.117 8.797 -3.469 58 HG2 MET 8 HG1 MET 8 12.002 10.497 -3.777 59 HG3 MET 8 HG2 MET 8 11.083 11.632 -2.745 60 HE1 MET 8 HE1 MET 8 11.662 7.621 -2.492 61 HE2 MET 8 HE2 MET 8 13.157 8.394 -3.124 62 HE3 MET 8 HE3 MET 8 13.155 7.628 -1.499 63 H LEU 9 HN LEU 9 9.963 8.262 -5.799 64 HA LEU 9 HA LEU 9 12.243 9.157 -7.180 65 HB2 LEU 9 HB1 LEU 9 10.472 6.667 -7.483 66 HB3 LEU 9 HB2 LEU 9 12.030 6.886 -8.345 67 HG LEU 9 HG LEU 9 11.729 6.825 -5.287 68 HD11 LEU 9 HD11 LEU 9 11.132 4.638 -6.313 69 HD12 LEU 9 HD12 LEU 9 12.693 4.624 -7.218 70 HD13 LEU 9 HD13 LEU 9 12.692 4.539 -5.414 71 HD21 LEU 9 HD21 LEU 9 14.245 6.794 -7.069 72 HD22 LEU 9 HD22 LEU 9 13.732 8.107 -5.940 73 HD23 LEU 9 HD23 LEU 9 14.216 6.504 -5.289 74 H GLY 10 HN GLY 10 8.822 9.202 -7.919 75 HA2 GLY 10 HA1 GLY 10 9.086 9.412 -10.746 76 HA3 GLY 10 HA2 GLY 10 7.650 9.718 -9.701 77 H LYS 11 HN LYS 11 9.669 11.652 -8.149 78 HA LYS 11 HA LYS 11 9.071 13.979 -9.687 79 HB2 LYS 11 HB1 LYS 11 10.814 13.728 -7.169 80 HB3 LYS 11 HB2 LYS 11 10.166 15.249 -7.879 81 HG2 LYS 11 HG1 LYS 11 8.607 13.002 -6.486 82 HG3 LYS 11 HG2 LYS 11 8.913 14.659 -5.887 83 HD2 LYS 11 HD1 LYS 11 7.527 15.587 -7.778 84 HD3 LYS 11 HD2 LYS 11 7.182 13.905 -8.327 85 HE2 LYS 11 HE1 LYS 11 6.094 13.407 -6.096 86 HE3 LYS 11 HE2 LYS 11 6.367 15.129 -5.604 87 HZ1 LYS 11 HZ1 LYS 11 5.043 15.804 -7.508 88 HZ2 LYS 11 HZ2 LYS 11 4.774 14.181 -7.931 89 HZ3 LYS 11 HZ3 LYS 11 4.168 14.788 -6.465 90 H LEU 12 HN LEU 12 11.804 11.793 -9.047 91 HA LEU 12 HA LEU 12 13.784 13.652 -9.838 92 HB2 LEU 12 HB1 LEU 12 13.948 10.621 -9.315 93 HB3 LEU 12 HB2 LEU 12 15.351 11.732 -9.495 94 HG LEU 12 HG LEU 12 13.204 11.844 -7.285 95 HD11 LEU 12 HD11 LEU 12 14.944 10.939 -5.779 96 HD12 LEU 12 HD12 LEU 12 14.629 9.806 -7.147 97 HD13 LEU 12 HD13 LEU 12 16.111 10.832 -7.151 98 HD21 LEU 12 HD21 LEU 12 14.158 14.106 -7.664 99 HD22 LEU 12 HD22 LEU 12 14.768 13.419 -6.118 100 HD23 LEU 12 HD23 LEU 12 15.833 13.437 -7.573 101 H PHE 13 HN PHE 13 13.142 10.317 -11.067 102 HA PHE 13 HA PHE 13 13.827 11.234 -13.743 103 HB2 PHE 13 HB1 PHE 13 14.012 8.846 -14.339 104 HB3 PHE 13 HB2 PHE 13 15.038 9.313 -12.929 105 HD1 PHE 13 HD2 PHE 13 11.790 7.623 -13.823 106 HD2 PHE 13 HD1 PHE 13 14.891 8.179 -10.896 107 HE1 PHE 13 HE2 PHE 13 10.875 5.751 -12.495 108 HE2 PHE 13 HE1 PHE 13 13.999 6.279 -9.594 109 HZ PHE 13 HZ PHE 13 11.984 5.066 -10.383 110 HN1 NH2 14 HN1 NH2 14 10.964 10.836 -11.896 111 HN2 NH2 14 HN2 NH2 14 9.857 10.648 -13.219 Start of MODEL 2 1 H1 PHE 1 HT1 PHE 1 0.781 -0.009 0.500 2 H2 PHE 1 HT2 PHE 1 0.077 1.180 -0.483 3 H3 PHE 1 HT3 PHE 1 -0.319 -0.457 -0.720 4 HA PHE 1 HA PHE 1 1.945 -0.932 -1.345 5 HB2 PHE 1 HB1 PHE 1 0.651 1.379 -2.964 6 HB3 PHE 1 HB2 PHE 1 1.934 0.289 -3.604 7 HD1 PHE 1 HD2 PHE 1 1.460 -2.299 -3.392 8 HD2 PHE 1 HD1 PHE 1 -1.575 0.750 -3.401 9 HE1 PHE 1 HE2 PHE 1 -0.217 -3.967 -4.111 10 HE2 PHE 1 HE1 PHE 1 -3.249 -0.923 -4.124 11 HZ PHE 1 HZ PHE 1 -2.573 -3.283 -4.478 12 H LEU 2 HN LEU 2 3.783 0.497 -2.720 13 HA LEU 2 HA LEU 2 4.982 2.179 -0.657 14 HB2 LEU 2 HB1 LEU 2 6.137 1.016 -3.261 15 HB3 LEU 2 HB2 LEU 2 7.061 1.908 -2.005 16 HG LEU 2 HG LEU 2 5.660 -0.810 -1.642 17 HD11 LEU 2 HD11 LEU 2 7.632 -0.933 -3.148 18 HD12 LEU 2 HD12 LEU 2 8.656 -0.127 -1.901 19 HD13 LEU 2 HD13 LEU 2 7.956 -1.758 -1.578 20 HD21 LEU 2 HD21 LEU 2 7.463 0.756 0.315 21 HD22 LEU 2 HD22 LEU 2 5.707 0.398 0.527 22 HD23 LEU 2 HD23 LEU 2 6.904 -0.943 0.532 23 H SER 3 HN SER 3 2.993 3.631 -1.459 24 HA SER 3 HA SER 3 3.177 4.769 -4.012 25 HB2 SER 3 HB1 SER 3 1.667 5.769 -1.513 26 HB3 SER 3 HB2 SER 3 1.357 6.298 -3.216 27 HG SER 3 HG SER 3 -0.066 4.696 -2.567 28 H GLY 4 HN GLY 4 4.459 5.725 -0.840 29 HA2 GLY 4 HA1 GLY 4 5.053 8.408 -1.564 30 HA3 GLY 4 HA2 GLY 4 5.672 7.444 -0.170 31 H ILE 5 HN ILE 5 6.760 5.297 -1.851 32 HA ILE 5 HA ILE 5 9.298 6.456 -2.311 33 HB ILE 5 HB ILE 5 8.322 3.616 -2.856 34 HG12 ILE 5 HG11 ILE 5 9.621 4.940 -0.389 35 HG13 ILE 5 HG12 ILE 5 7.976 4.224 -0.496 36 HG21 ILE 5 HG21 ILE 5 10.778 3.068 -2.805 37 HG22 ILE 5 HG22 ILE 5 10.420 4.220 -4.118 38 HG23 ILE 5 HG23 ILE 5 11.169 4.814 -2.590 39 HD11 ILE 5 HD11 ILE 5 10.657 2.703 -0.602 40 HD12 ILE 5 HD12 ILE 5 9.405 2.652 0.686 41 HD13 ILE 5 HD13 ILE 5 9.054 1.950 -0.936 42 H VAL 6 HN VAL 6 6.737 4.958 -4.379 43 HA VAL 6 HA VAL 6 8.149 5.342 -6.771 44 HB VAL 6 HB VAL 6 5.197 4.784 -6.205 45 HG11 VAL 6 HG11 VAL 6 5.134 3.925 -8.594 46 HG12 VAL 6 HG12 VAL 6 5.376 5.701 -8.517 47 HG13 VAL 6 HG13 VAL 6 6.776 4.615 -8.868 48 HG21 VAL 6 HG21 VAL 6 6.801 3.018 -5.368 49 HG22 VAL 6 HG22 VAL 6 5.840 2.427 -6.763 50 HG23 VAL 6 HG23 VAL 6 7.554 2.936 -7.001 51 H GLY 7 HN GLY 7 6.123 7.297 -4.885 52 HA2 GLY 7 HA1 GLY 7 5.424 9.244 -6.866 53 HA3 GLY 7 HA2 GLY 7 5.291 9.376 -5.069 54 H MET 8 HN MET 8 8.019 8.906 -4.410 55 HA MET 8 HA MET 8 9.116 11.465 -4.815 56 HB2 MET 8 HB1 MET 8 9.426 10.047 -2.740 57 HB3 MET 8 HB2 MET 8 10.406 8.900 -3.696 58 HG2 MET 8 HG1 MET 8 11.863 10.329 -2.390 59 HG3 MET 8 HG2 MET 8 12.100 10.718 -4.118 60 HE1 MET 8 HE1 MET 8 13.058 12.373 -1.551 61 HE2 MET 8 HE2 MET 8 13.448 12.758 -3.262 62 HE3 MET 8 HE3 MET 8 12.822 14.042 -2.172 63 H LEU 9 HN LEU 9 9.918 8.151 -6.001 64 HA LEU 9 HA LEU 9 12.047 9.079 -7.629 65 HB2 LEU 9 HB1 LEU 9 10.649 6.356 -7.464 66 HB3 LEU 9 HB2 LEU 9 12.159 6.675 -8.386 67 HG LEU 9 HG LEU 9 11.840 6.947 -5.339 68 HD11 LEU 9 HD11 LEU 9 11.685 4.588 -6.127 69 HD12 LEU 9 HD12 LEU 9 13.245 4.775 -7.015 70 HD13 LEU 9 HD13 LEU 9 13.212 4.882 -5.214 71 HD21 LEU 9 HD21 LEU 9 14.360 7.173 -7.106 72 HD22 LEU 9 HD22 LEU 9 13.589 8.507 -6.166 73 HD23 LEU 9 HD23 LEU 9 14.338 7.119 -5.304 74 H GLY 10 HN GLY 10 8.854 9.614 -8.085 75 HA2 GLY 10 HA1 GLY 10 8.861 9.069 -10.967 76 HA3 GLY 10 HA2 GLY 10 7.527 9.705 -9.928 77 H LYS 11 HN LYS 11 9.001 11.636 -8.503 78 HA LYS 11 HA LYS 11 8.937 13.783 -10.344 79 HB2 LYS 11 HB1 LYS 11 9.617 13.578 -7.355 80 HB3 LYS 11 HB2 LYS 11 9.491 15.140 -8.245 81 HG2 LYS 11 HG1 LYS 11 7.117 14.797 -8.666 82 HG3 LYS 11 HG2 LYS 11 7.189 13.102 -8.082 83 HD2 LYS 11 HD1 LYS 11 7.829 13.900 -5.799 84 HD3 LYS 11 HD2 LYS 11 7.653 15.604 -6.354 85 HE2 LYS 11 HE1 LYS 11 5.217 15.199 -6.846 86 HE3 LYS 11 HE2 LYS 11 5.401 13.466 -6.351 87 HZ1 LYS 11 HZ1 LYS 11 5.985 14.184 -4.157 88 HZ2 LYS 11 HZ2 LYS 11 5.891 15.821 -4.603 89 HZ3 LYS 11 HZ3 LYS 11 4.492 14.858 -4.609 90 H LEU 12 HN LEU 12 11.441 12.520 -8.032 91 HA LEU 12 HA LEU 12 13.471 14.150 -9.089 92 HB2 LEU 12 HB1 LEU 12 13.365 11.807 -7.118 93 HB3 LEU 12 HB2 LEU 12 14.932 12.526 -7.607 94 HG LEU 12 HG LEU 12 14.143 13.322 -5.446 95 HD11 LEU 12 HD11 LEU 12 15.695 14.696 -6.832 96 HD12 LEU 12 HD12 LEU 12 14.293 15.590 -7.532 97 HD13 LEU 12 HD13 LEU 12 14.655 15.717 -5.772 98 HD21 LEU 12 HD21 LEU 12 12.328 14.911 -5.107 99 HD22 LEU 12 HD22 LEU 12 11.871 14.853 -6.846 100 HD23 LEU 12 HD23 LEU 12 11.669 13.389 -5.808 101 H PHE 13 HN PHE 13 13.004 10.542 -9.114 102 HA PHE 13 HA PHE 13 15.073 10.356 -11.145 103 HB2 PHE 13 HB1 PHE 13 15.032 8.887 -9.049 104 HB3 PHE 13 HB2 PHE 13 13.538 8.118 -9.686 105 HD1 PHE 13 HD1 PHE 13 17.015 9.047 -10.927 106 HD2 PHE 13 HD2 PHE 13 13.904 6.084 -10.753 107 HE1 PHE 13 HE1 PHE 13 18.441 7.472 -12.191 108 HE2 PHE 13 HE2 PHE 13 15.338 4.506 -12.006 109 HZ PHE 13 HZ PHE 13 17.608 5.199 -12.734 110 HN1 NH2 14 HN1 NH2 14 13.109 11.699 -12.364 111 HN2 NH2 14 HN2 NH2 14 12.146 10.684 -13.395 Start of MODEL 3 1 H1 PHE 1 HT1 PHE 1 4.245 -0.329 2.963 2 H2 PHE 1 HT2 PHE 1 2.552 -0.423 3.059 3 H3 PHE 1 HT3 PHE 1 3.360 -1.009 1.685 4 HA PHE 1 HA PHE 1 2.365 1.074 1.187 5 HB2 PHE 1 HB1 PHE 1 2.316 1.943 3.576 6 HB3 PHE 1 HB2 PHE 1 4.101 2.160 3.522 7 HD1 PHE 1 HD1 PHE 1 0.846 3.306 2.040 8 HD2 PHE 1 HD2 PHE 1 5.042 4.112 2.509 9 HE1 PHE 1 HE1 PHE 1 0.512 5.585 1.137 10 HE2 PHE 1 HE2 PHE 1 4.708 6.388 1.601 11 HZ PHE 1 HZ PHE 1 2.439 7.130 0.918 12 H LEU 2 HN LEU 2 3.294 1.772 -0.719 13 HA LEU 2 HA LEU 2 6.006 2.595 -0.692 14 HB2 LEU 2 HB1 LEU 2 6.837 1.203 -2.536 15 HB3 LEU 2 HB2 LEU 2 6.407 0.165 -1.153 16 HG LEU 2 HG LEU 2 4.563 0.584 -3.588 17 HD11 LEU 2 HD11 LEU 2 6.747 -0.316 -4.342 18 HD12 LEU 2 HD12 LEU 2 6.640 -1.642 -3.123 19 HD13 LEU 2 HD13 LEU 2 5.447 -1.557 -4.473 20 HD21 LEU 2 HD21 LEU 2 3.316 -0.356 -1.666 21 HD22 LEU 2 HD22 LEU 2 3.587 -1.635 -2.894 22 HD23 LEU 2 HD23 LEU 2 4.599 -1.599 -1.402 23 H SER 3 HN SER 3 3.411 3.739 -0.976 24 HA SER 3 HA SER 3 3.060 4.269 -3.757 25 HB2 SER 3 HB1 SER 3 1.114 4.084 -2.133 26 HB3 SER 3 HB2 SER 3 1.663 5.613 -1.359 27 HG SER 3 HG SER 3 0.035 5.904 -2.930 28 H GLY 4 HN GLY 4 4.174 6.025 -0.830 29 HA2 GLY 4 HA1 GLY 4 4.731 8.456 -2.188 30 HA3 GLY 4 HA2 GLY 4 5.211 7.926 -0.527 31 H ILE 5 HN ILE 5 6.426 5.469 -1.776 32 HA ILE 5 HA ILE 5 9.057 6.454 -2.062 33 HB ILE 5 HB ILE 5 7.964 3.645 -2.563 34 HG12 ILE 5 HG11 ILE 5 9.197 4.975 -0.066 35 HG13 ILE 5 HG12 ILE 5 7.494 4.444 -0.259 36 HG21 ILE 5 HG21 ILE 5 10.377 2.962 -2.282 37 HG22 ILE 5 HG22 ILE 5 10.183 4.048 -3.687 38 HG23 ILE 5 HG23 ILE 5 10.850 4.696 -2.143 39 HD11 ILE 5 HD11 ILE 5 8.657 2.781 1.083 40 HD12 ILE 5 HD12 ILE 5 8.318 2.044 -0.526 41 HD13 ILE 5 HD13 ILE 5 9.979 2.621 -0.126 42 H VAL 6 HN VAL 6 6.692 4.873 -4.309 43 HA VAL 6 HA VAL 6 8.297 5.182 -6.582 44 HB VAL 6 HB VAL 6 5.293 4.715 -6.254 45 HG11 VAL 6 HG11 VAL 6 5.694 5.580 -8.560 46 HG12 VAL 6 HG12 VAL 6 7.081 4.442 -8.772 47 HG13 VAL 6 HG13 VAL 6 5.400 3.810 -8.623 48 HG21 VAL 6 HG21 VAL 6 5.890 2.334 -6.680 49 HG22 VAL 6 HG22 VAL 6 7.634 2.771 -6.841 50 HG23 VAL 6 HG23 VAL 6 6.799 2.933 -5.254 51 H GLY 7 HN GLY 7 6.079 7.167 -4.958 52 HA2 GLY 7 HA1 GLY 7 5.538 9.091 -6.966 53 HA3 GLY 7 HA2 GLY 7 5.353 9.270 -5.178 54 H MET 8 HN MET 8 8.045 8.866 -4.391 55 HA MET 8 HA MET 8 9.114 11.422 -4.828 56 HB2 MET 8 HB1 MET 8 9.428 10.065 -2.732 57 HB3 MET 8 HB2 MET 8 10.434 8.905 -3.637 58 HG2 MET 8 HG1 MET 8 11.822 10.463 -2.313 59 HG3 MET 8 HG2 MET 8 12.149 10.623 -4.062 60 HE1 MET 8 HE1 MET 8 12.931 14.188 -2.937 61 HE2 MET 8 HE2 MET 8 13.292 12.618 -2.139 62 HE3 MET 8 HE3 MET 8 13.394 12.763 -3.928 63 H LEU 9 HN LEU 9 9.933 8.165 -6.019 64 HA LEU 9 HA LEU 9 12.207 8.893 -7.494 65 HB2 LEU 9 HB1 LEU 9 10.216 6.586 -7.864 66 HB3 LEU 9 HB2 LEU 9 11.790 6.697 -8.716 67 HG LEU 9 HG LEU 9 11.441 6.538 -5.664 68 HD11 LEU 9 HD11 LEU 9 12.236 4.196 -5.870 69 HD12 LEU 9 HD12 LEU 9 10.709 4.448 -6.795 70 HD13 LEU 9 HD13 LEU 9 12.286 4.355 -7.668 71 HD21 LEU 9 HD21 LEU 9 14.006 6.367 -7.360 72 HD22 LEU 9 HD22 LEU 9 13.551 7.703 -6.238 73 HD23 LEU 9 HD23 LEU 9 13.880 6.060 -5.591 74 H GLY 10 HN GLY 10 8.748 9.083 -8.233 75 HA2 GLY 10 HA1 GLY 10 9.043 9.492 -11.025 76 HA3 GLY 10 HA2 GLY 10 7.613 9.794 -9.970 77 H LYS 11 HN LYS 11 9.269 11.607 -8.184 78 HA LYS 11 HA LYS 11 8.959 14.027 -9.635 79 HB2 LYS 11 HB1 LYS 11 10.098 13.375 -6.866 80 HB3 LYS 11 HB2 LYS 11 9.960 15.050 -7.512 81 HG2 LYS 11 HG1 LYS 11 7.554 14.954 -7.578 82 HG3 LYS 11 HG2 LYS 11 7.535 13.195 -7.278 83 HD2 LYS 11 HD1 LYS 11 6.831 14.337 -5.290 84 HD3 LYS 11 HD2 LYS 11 8.383 13.509 -4.963 85 HE2 LYS 11 HE1 LYS 11 8.199 16.530 -5.641 86 HE3 LYS 11 HE2 LYS 11 8.037 15.886 -3.959 87 HZ1 LYS 11 HZ1 LYS 11 10.276 16.611 -4.502 88 HZ2 LYS 11 HZ2 LYS 11 10.203 14.962 -4.093 89 HZ3 LYS 11 HZ3 LYS 11 10.382 15.424 -5.715 90 H LEU 12 HN LEU 12 11.648 11.824 -8.753 91 HA LEU 12 HA LEU 12 13.656 13.772 -9.208 92 HB2 LEU 12 HB1 LEU 12 13.709 10.744 -8.705 93 HB3 LEU 12 HB2 LEU 12 15.200 11.727 -8.919 94 HG LEU 12 HG LEU 12 13.096 12.263 -6.743 95 HD11 LEU 12 HD11 LEU 12 14.628 11.112 -5.156 96 HD12 LEU 12 HD12 LEU 12 14.035 9.990 -6.435 97 HD13 LEU 12 HD13 LEU 12 15.713 10.649 -6.521 98 HD21 LEU 12 HD21 LEU 12 16.003 13.244 -7.053 99 HD22 LEU 12 HD22 LEU 12 14.512 14.244 -7.236 100 HD23 LEU 12 HD23 LEU 12 14.936 13.545 -5.633 101 H PHE 13 HN PHE 13 13.285 10.494 -10.666 102 HA PHE 13 HA PHE 13 14.257 11.610 -13.180 103 HB2 PHE 13 HB1 PHE 13 14.747 9.336 -13.893 104 HB3 PHE 13 HB2 PHE 13 15.482 9.716 -12.288 105 HD1 PHE 13 HD2 PHE 13 12.575 7.934 -13.898 106 HD2 PHE 13 HD1 PHE 13 15.107 8.333 -10.446 107 HE1 PHE 13 HE2 PHE 13 11.623 5.857 -12.961 108 HE2 PHE 13 HE1 PHE 13 14.190 6.224 -9.539 109 HZ PHE 13 HZ PHE 13 12.436 4.992 -10.781 110 HN1 NH2 14 HN1 NH2 14 11.227 10.688 -11.745 111 HN2 NH2 14 HN2 NH2 14 10.315 10.618 -13.221 Start of MODEL 4 1 H1 PHE 1 HT1 PHE 1 1.611 1.064 1.175 2 H2 PHE 1 HT2 PHE 1 1.237 0.742 -0.449 3 H3 PHE 1 HT3 PHE 1 0.873 -0.408 0.748 4 HA PHE 1 HA PHE 1 3.196 -0.696 1.228 5 HB2 PHE 1 HB1 PHE 1 2.475 -1.055 -1.773 6 HB3 PHE 1 HB2 PHE 1 3.883 -1.847 -0.963 7 HD1 PHE 1 HD2 PHE 1 3.384 -3.251 1.164 8 HD2 PHE 1 HD1 PHE 1 0.415 -2.197 -1.762 9 HE1 PHE 1 HE2 PHE 1 1.966 -5.131 1.923 10 HE2 PHE 1 HE1 PHE 1 -1.000 -4.078 -1.001 11 HZ PHE 1 HZ PHE 1 -0.229 -5.546 0.844 12 H LEU 2 HN LEU 2 4.288 -0.054 -1.936 13 HA LEU 2 HA LEU 2 5.873 2.210 -1.017 14 HB2 LEU 2 HB1 LEU 2 5.948 0.453 -3.539 15 HB3 LEU 2 HB2 LEU 2 6.890 1.967 -3.373 16 HG LEU 2 HG LEU 2 7.999 1.024 -1.309 17 HD11 LEU 2 HD11 LEU 2 8.125 -1.483 -1.096 18 HD12 LEU 2 HD12 LEU 2 6.504 -0.841 -0.669 19 HD13 LEU 2 HD13 LEU 2 6.765 -1.640 -2.269 20 HD21 LEU 2 HD21 LEU 2 8.443 -0.465 -3.973 21 HD22 LEU 2 HD22 LEU 2 9.082 1.167 -3.548 22 HD23 LEU 2 HD23 LEU 2 9.639 -0.284 -2.635 23 H SER 3 HN SER 3 4.026 3.686 -0.849 24 HA SER 3 HA SER 3 2.735 4.382 -3.315 25 HB2 SER 3 HB1 SER 3 2.342 5.462 -0.454 26 HB3 SER 3 HB2 SER 3 1.352 5.918 -1.896 27 HG SER 3 HG SER 3 0.375 4.311 -0.687 28 H GLY 4 HN GLY 4 4.444 6.092 -0.635 29 HA2 GLY 4 HA1 GLY 4 4.826 8.435 -2.187 30 HA3 GLY 4 HA2 GLY 4 5.445 8.028 -0.538 31 H ILE 5 HN ILE 5 6.578 5.523 -1.842 32 HA ILE 5 HA ILE 5 9.185 6.490 -2.332 33 HB ILE 5 HB ILE 5 8.031 3.714 -2.845 34 HG12 ILE 5 HG11 ILE 5 7.597 4.292 -0.512 35 HG13 ILE 5 HG12 ILE 5 8.909 3.087 -0.638 36 HG21 ILE 5 HG21 ILE 5 10.936 4.731 -2.520 37 HG22 ILE 5 HG22 ILE 5 10.446 2.997 -2.549 38 HG23 ILE 5 HG23 ILE 5 10.195 4.022 -4.001 39 HD11 ILE 5 HD11 ILE 5 10.626 4.886 -0.229 40 HD12 ILE 5 HD12 ILE 5 9.305 6.103 -0.068 41 HD13 ILE 5 HD13 ILE 5 9.435 4.754 1.112 42 H VAL 6 HN VAL 6 6.512 5.186 -4.356 43 HA VAL 6 HA VAL 6 7.947 5.350 -6.770 44 HB VAL 6 HB VAL 6 4.951 5.081 -6.199 45 HG11 VAL 6 HG11 VAL 6 6.572 4.578 -8.795 46 HG12 VAL 6 HG12 VAL 6 4.861 4.077 -8.529 47 HG13 VAL 6 HG13 VAL 6 5.283 5.821 -8.558 48 HG21 VAL 6 HG21 VAL 6 6.323 3.244 -5.185 49 HG22 VAL 6 HG22 VAL 6 5.376 2.640 -6.581 50 HG23 VAL 6 HG23 VAL 6 7.141 2.964 -6.770 51 H GLY 7 HN GLY 7 6.066 7.453 -4.894 52 HA2 GLY 7 HA1 GLY 7 5.485 9.445 -6.861 53 HA3 GLY 7 HA2 GLY 7 5.429 9.606 -5.062 54 H MET 8 HN MET 8 8.125 8.908 -4.498 55 HA MET 8 HA MET 8 9.438 11.352 -4.959 56 HB2 MET 8 HB1 MET 8 9.708 9.941 -2.896 57 HB3 MET 8 HB2 MET 8 10.526 8.684 -3.871 58 HG2 MET 8 HG1 MET 8 12.350 10.326 -4.438 59 HG3 MET 8 HG2 MET 8 11.497 11.589 -3.498 60 HE1 MET 8 HE1 MET 8 13.659 12.121 -2.313 61 HE2 MET 8 HE2 MET 8 14.713 10.943 -1.458 62 HE3 MET 8 HE3 MET 8 14.508 10.836 -3.240 63 H LEU 9 HN LEU 9 9.921 7.973 -6.151 64 HA LEU 9 HA LEU 9 12.090 8.705 -7.809 65 HB2 LEU 9 HB1 LEU 9 10.386 6.161 -7.683 66 HB3 LEU 9 HB2 LEU 9 11.888 6.319 -8.660 67 HG LEU 9 HG LEU 9 11.752 6.601 -5.599 68 HD11 LEU 9 HD11 LEU 9 11.192 4.293 -6.337 69 HD12 LEU 9 HD12 LEU 9 12.700 4.230 -7.328 70 HD13 LEU 9 HD13 LEU 9 12.804 4.350 -5.530 71 HD21 LEU 9 HD21 LEU 9 13.670 7.870 -6.534 72 HD22 LEU 9 HD22 LEU 9 14.246 6.382 -5.705 73 HD23 LEU 9 HD23 LEU 9 14.174 6.434 -7.506 74 H GLY 10 HN GLY 10 8.884 9.457 -8.227 75 HA2 GLY 10 HA1 GLY 10 8.883 9.090 -11.131 76 HA3 GLY 10 HA2 GLY 10 7.576 9.719 -10.055 77 H LYS 11 HN LYS 11 8.942 11.597 -8.557 78 HA LYS 11 HA LYS 11 8.976 13.752 -10.390 79 HB2 LYS 11 HB1 LYS 11 9.368 13.549 -7.356 80 HB3 LYS 11 HB2 LYS 11 9.334 15.114 -8.249 81 HG2 LYS 11 HG1 LYS 11 7.026 14.719 -8.976 82 HG3 LYS 11 HG2 LYS 11 7.030 13.070 -8.263 83 HD2 LYS 11 HD1 LYS 11 7.371 14.025 -5.989 84 HD3 LYS 11 HD2 LYS 11 7.357 15.690 -6.678 85 HE2 LYS 11 HE1 LYS 11 4.989 15.361 -7.457 86 HE3 LYS 11 HE2 LYS 11 5.002 13.672 -6.802 87 HZ1 LYS 11 HZ1 LYS 11 5.339 14.552 -4.617 88 HZ2 LYS 11 HZ2 LYS 11 5.424 16.143 -5.200 89 HZ3 LYS 11 HZ3 LYS 11 3.970 15.275 -5.317 90 H LEU 12 HN LEU 12 11.352 12.597 -7.883 91 HA LEU 12 HA LEU 12 13.348 14.377 -8.727 92 HB2 LEU 12 HB1 LEU 12 13.315 11.918 -6.876 93 HB3 LEU 12 HB2 LEU 12 14.803 12.865 -7.174 94 HG LEU 12 HG LEU 12 13.805 13.416 -5.061 95 HD11 LEU 12 HD11 LEU 12 13.584 15.817 -6.987 96 HD12 LEU 12 HD12 LEU 12 13.870 15.881 -5.210 97 HD13 LEU 12 HD13 LEU 12 15.113 15.152 -6.294 98 HD21 LEU 12 HD21 LEU 12 11.380 13.040 -5.525 99 HD22 LEU 12 HD22 LEU 12 11.717 14.602 -4.695 100 HD23 LEU 12 HD23 LEU 12 11.333 14.593 -6.449 101 H PHE 13 HN PHE 13 13.119 10.759 -8.885 102 HA PHE 13 HA PHE 13 15.454 10.625 -10.513 103 HB2 PHE 13 HB1 PHE 13 14.920 8.851 -8.847 104 HB3 PHE 13 HB2 PHE 13 13.398 8.479 -9.723 105 HD1 PHE 13 HD2 PHE 13 17.065 8.928 -10.647 106 HD2 PHE 13 HD1 PHE 13 13.512 6.521 -10.931 107 HE1 PHE 13 HE2 PHE 13 18.286 7.285 -12.032 108 HE2 PHE 13 HE1 PHE 13 14.740 4.872 -12.303 109 HZ PHE 13 HZ PHE 13 17.129 5.255 -12.864 110 HN1 NH2 14 HN1 NH2 14 11.974 9.672 -11.146 111 HN2 NH2 14 HN2 NH2 14 12.031 10.041 -12.840 Start of MODEL 5 1 H1 PHE 1 HT1 PHE 1 0.322 0.513 0.518 2 H2 PHE 1 HT2 PHE 1 0.795 2.119 0.248 3 H3 PHE 1 HT3 PHE 1 1.122 0.927 -0.918 4 HA PHE 1 HA PHE 1 2.228 1.083 1.801 5 HB2 PHE 1 HB1 PHE 1 1.876 -1.290 0.972 6 HB3 PHE 1 HB2 PHE 1 2.895 -0.937 -0.464 7 HD1 PHE 1 HD2 PHE 1 2.963 -0.713 3.324 8 HD2 PHE 1 HD1 PHE 1 5.186 -1.472 -0.279 9 HE1 PHE 1 HE2 PHE 1 4.950 -1.301 4.669 10 HE2 PHE 1 HE1 PHE 1 7.170 -2.060 1.071 11 HZ PHE 1 HZ PHE 1 7.057 -1.975 3.548 12 H LEU 2 HN LEU 2 3.773 0.554 -1.430 13 HA LEU 2 HA LEU 2 5.701 2.546 -0.722 14 HB2 LEU 2 HB1 LEU 2 7.058 1.665 -2.522 15 HB3 LEU 2 HB2 LEU 2 6.464 0.322 -1.513 16 HG LEU 2 HG LEU 2 5.201 1.116 -4.214 17 HD11 LEU 2 HD11 LEU 2 7.365 -1.001 -3.656 18 HD12 LEU 2 HD12 LEU 2 6.532 -0.708 -5.229 19 HD13 LEU 2 HD13 LEU 2 7.596 0.564 -4.524 20 HD21 LEU 2 HD21 LEU 2 4.976 -1.487 -2.570 21 HD22 LEU 2 HD22 LEU 2 3.652 -0.302 -2.900 22 HD23 LEU 2 HD23 LEU 2 4.362 -1.249 -4.245 23 H SER 3 HN SER 3 3.150 3.634 -1.333 24 HA SER 3 HA SER 3 3.106 4.561 -4.004 25 HB2 SER 3 HB1 SER 3 1.025 4.279 -2.578 26 HB3 SER 3 HB2 SER 3 1.586 5.636 -1.539 27 HG SER 3 HG SER 3 0.804 5.669 -4.268 28 H GLY 4 HN GLY 4 4.246 5.875 -0.875 29 HA2 GLY 4 HA1 GLY 4 4.837 8.468 -1.882 30 HA3 GLY 4 HA2 GLY 4 5.356 7.694 -0.334 31 H ILE 5 HN ILE 5 6.519 5.387 -1.804 32 HA ILE 5 HA ILE 5 9.125 6.435 -2.113 33 HB ILE 5 HB ILE 5 8.098 3.619 -2.690 34 HG12 ILE 5 HG11 ILE 5 9.270 4.898 -0.138 35 HG13 ILE 5 HG12 ILE 5 7.588 4.310 -0.363 36 HG21 ILE 5 HG21 ILE 5 10.529 3.002 -2.426 37 HG22 ILE 5 HG22 ILE 5 10.307 4.138 -3.786 38 HG23 ILE 5 HG23 ILE 5 10.948 4.742 -2.213 39 HD11 ILE 5 HD11 ILE 5 10.133 2.568 -0.288 40 HD12 ILE 5 HD12 ILE 5 8.819 2.655 0.935 41 HD13 ILE 5 HD13 ILE 5 8.486 1.955 -0.690 42 H VAL 6 HN VAL 6 6.725 4.879 -4.343 43 HA VAL 6 HA VAL 6 8.283 5.247 -6.642 44 HB VAL 6 HB VAL 6 5.289 4.751 -6.260 45 HG11 VAL 6 HG11 VAL 6 5.622 5.674 -8.553 46 HG12 VAL 6 HG12 VAL 6 7.017 4.559 -8.828 47 HG13 VAL 6 HG13 VAL 6 5.346 3.904 -8.654 48 HG21 VAL 6 HG21 VAL 6 5.893 2.387 -6.766 49 HG22 VAL 6 HG22 VAL 6 7.629 2.842 -6.950 50 HG23 VAL 6 HG23 VAL 6 6.825 2.954 -5.344 51 H GLY 7 HN GLY 7 6.105 7.201 -4.929 52 HA2 GLY 7 HA1 GLY 7 5.544 9.161 -6.914 53 HA3 GLY 7 HA2 GLY 7 5.337 9.295 -5.123 54 H MET 8 HN MET 8 8.051 8.834 -4.353 55 HA MET 8 HA MET 8 9.135 11.401 -4.707 56 HB2 MET 8 HB1 MET 8 9.468 9.995 -2.654 57 HB3 MET 8 HB2 MET 8 10.440 8.840 -3.607 58 HG2 MET 8 HG1 MET 8 11.884 10.314 -2.283 59 HG3 MET 8 HG2 MET 8 12.166 10.576 -4.027 60 HE1 MET 8 HE1 MET 8 13.499 12.698 -3.569 61 HE2 MET 8 HE2 MET 8 12.978 14.039 -2.495 62 HE3 MET 8 HE3 MET 8 13.273 12.405 -1.809 63 H LEU 9 HN LEU 9 9.987 8.159 -5.956 64 HA LEU 9 HA LEU 9 12.243 8.930 -7.418 65 HB2 LEU 9 HB1 LEU 9 10.285 6.589 -7.760 66 HB3 LEU 9 HB2 LEU 9 11.855 6.704 -8.620 67 HG LEU 9 HG LEU 9 11.543 6.617 -5.561 68 HD11 LEU 9 HD11 LEU 9 12.317 4.363 -7.514 69 HD12 LEU 9 HD12 LEU 9 12.309 4.259 -5.713 70 HD13 LEU 9 HD13 LEU 9 10.762 4.502 -6.609 71 HD21 LEU 9 HD21 LEU 9 13.656 7.739 -6.228 72 HD22 LEU 9 HD22 LEU 9 13.976 6.119 -5.518 73 HD23 LEU 9 HD23 LEU 9 14.072 6.348 -7.300 74 H GLY 10 HN GLY 10 8.783 8.987 -8.216 75 HA2 GLY 10 HA1 GLY 10 9.120 9.333 -11.007 76 HA3 GLY 10 HA2 GLY 10 7.654 9.600 -9.993 77 H LYS 11 HN LYS 11 9.259 11.556 -8.257 78 HA LYS 11 HA LYS 11 8.871 13.886 -9.855 79 HB2 LYS 11 HB1 LYS 11 9.803 13.416 -6.986 80 HB3 LYS 11 HB2 LYS 11 9.736 15.056 -7.723 81 HG2 LYS 11 HG1 LYS 11 7.328 14.831 -8.185 82 HG3 LYS 11 HG2 LYS 11 7.290 13.213 -7.420 83 HD2 LYS 11 HD1 LYS 11 8.099 15.831 -6.003 84 HD3 LYS 11 HD2 LYS 11 6.455 15.101 -5.961 85 HE2 LYS 11 HE1 LYS 11 7.357 13.052 -4.833 86 HE3 LYS 11 HE2 LYS 11 9.024 13.758 -4.868 87 HZ1 LYS 11 HZ1 LYS 11 8.226 15.578 -3.526 88 HZ2 LYS 11 HZ2 LYS 11 6.663 14.914 -3.477 89 HZ3 LYS 11 HZ3 LYS 11 7.961 14.083 -2.764 90 H LEU 12 HN LEU 12 11.579 11.856 -8.691 91 HA LEU 12 HA LEU 12 13.553 13.832 -9.139 92 HB2 LEU 12 HB1 LEU 12 13.675 10.810 -8.605 93 HB3 LEU 12 HB2 LEU 12 15.145 11.830 -8.785 94 HG LEU 12 HG LEU 12 12.970 12.321 -6.670 95 HD11 LEU 12 HD11 LEU 12 14.505 11.226 -5.040 96 HD12 LEU 12 HD12 LEU 12 13.975 10.079 -6.324 97 HD13 LEU 12 HD13 LEU 12 15.631 10.791 -6.381 98 HD21 LEU 12 HD21 LEU 12 14.335 14.341 -7.143 99 HD22 LEU 12 HD22 LEU 12 14.737 13.669 -5.525 100 HD23 LEU 12 HD23 LEU 12 15.852 13.392 -6.914 101 H PHE 13 HN PHE 13 13.253 10.539 -10.588 102 HA PHE 13 HA PHE 13 14.333 11.635 -13.067 103 HB2 PHE 13 HB1 PHE 13 14.844 9.361 -13.752 104 HB3 PHE 13 HB2 PHE 13 15.511 9.743 -12.119 105 HD1 PHE 13 HD1 PHE 13 12.604 8.003 -13.805 106 HD2 PHE 13 HD2 PHE 13 15.138 8.302 -10.342 107 HE1 PHE 13 HE1 PHE 13 11.627 5.923 -12.910 108 HE2 PHE 13 HE2 PHE 13 14.196 6.185 -9.483 109 HZ PHE 13 HZ PHE 13 12.427 5.001 -10.750 110 HN1 NH2 14 HN1 NH2 14 11.246 10.770 -11.747 111 HN2 NH2 14 HN2 NH2 14 10.388 10.694 -13.254 Start of MODEL 6 1 H1 PHE 1 HT1 PHE 1 1.897 0.437 1.904 2 H2 PHE 1 HT2 PHE 1 0.937 -0.770 1.189 3 H3 PHE 1 HT3 PHE 1 2.618 -0.984 1.319 4 HA PHE 1 HA PHE 1 2.012 -0.428 -0.899 5 HB2 PHE 1 HB1 PHE 1 1.077 1.873 -1.465 6 HB3 PHE 1 HB2 PHE 1 -0.062 0.813 -0.581 7 HD1 PHE 1 HD2 PHE 1 2.231 3.763 -0.197 8 HD2 PHE 1 HD1 PHE 1 -0.903 1.410 1.574 9 HE1 PHE 1 HE2 PHE 1 1.896 5.504 1.518 10 HE2 PHE 1 HE1 PHE 1 -1.232 3.155 3.294 11 HZ PHE 1 HZ PHE 1 0.165 5.204 3.271 12 H LEU 2 HN LEU 2 3.298 1.015 -2.338 13 HA LEU 2 HA LEU 2 5.492 2.337 -0.923 14 HB2 LEU 2 HB1 LEU 2 7.095 1.565 -2.588 15 HB3 LEU 2 HB2 LEU 2 6.376 0.164 -1.752 16 HG LEU 2 HG LEU 2 5.358 1.113 -4.498 17 HD11 LEU 2 HD11 LEU 2 7.809 0.776 -4.670 18 HD12 LEU 2 HD12 LEU 2 7.647 -0.875 -3.961 19 HD13 LEU 2 HD13 LEU 2 6.903 -0.500 -5.562 20 HD21 LEU 2 HD21 LEU 2 3.856 -0.539 -3.393 21 HD22 LEU 2 HD22 LEU 2 4.709 -1.296 -4.779 22 HD23 LEU 2 HD23 LEU 2 5.257 -1.639 -3.097 23 H SER 3 HN SER 3 3.021 3.388 -1.831 24 HA SER 3 HA SER 3 3.290 4.562 -4.373 25 HB2 SER 3 HB1 SER 3 1.499 5.400 -2.006 26 HB3 SER 3 HB2 SER 3 1.297 5.941 -3.721 27 HG SER 3 HG SER 3 -0.047 4.221 -3.235 28 H GLY 4 HN GLY 4 4.220 5.565 -1.098 29 HA2 GLY 4 HA1 GLY 4 4.754 8.284 -1.784 30 HA3 GLY 4 HA2 GLY 4 5.250 7.354 -0.315 31 H ILE 5 HN ILE 5 6.530 5.235 -1.929 32 HA ILE 5 HA ILE 5 9.102 6.394 -2.115 33 HB ILE 5 HB ILE 5 8.178 3.602 -2.929 34 HG12 ILE 5 HG11 ILE 5 7.561 3.957 -0.590 35 HG13 ILE 5 HG12 ILE 5 8.957 2.851 -0.726 36 HG21 ILE 5 HG21 ILE 5 10.376 4.163 -3.911 37 HG22 ILE 5 HG22 ILE 5 10.973 4.786 -2.330 38 HG23 ILE 5 HG23 ILE 5 10.615 3.032 -2.536 39 HD11 ILE 5 HD11 ILE 5 10.517 4.726 -0.068 40 HD12 ILE 5 HD12 ILE 5 9.100 5.827 0.114 41 HD13 ILE 5 HD13 ILE 5 9.269 4.390 1.183 42 H VAL 6 HN VAL 6 6.779 4.912 -4.458 43 HA VAL 6 HA VAL 6 8.366 5.496 -6.701 44 HB VAL 6 HB VAL 6 5.424 4.710 -6.426 45 HG11 VAL 6 HG11 VAL 6 7.249 4.775 -8.931 46 HG12 VAL 6 HG12 VAL 6 5.653 3.943 -8.842 47 HG13 VAL 6 HG13 VAL 6 5.735 5.727 -8.675 48 HG21 VAL 6 HG21 VAL 6 6.286 2.430 -7.016 49 HG22 VAL 6 HG22 VAL 6 7.972 3.064 -7.054 50 HG23 VAL 6 HG23 VAL 6 7.054 3.019 -5.506 51 H GLY 7 HN GLY 7 6.192 7.277 -4.831 52 HA2 GLY 7 HA1 GLY 7 5.486 9.270 -6.779 53 HA3 GLY 7 HA2 GLY 7 5.261 9.318 -4.987 54 H MET 8 HN MET 8 7.921 8.929 -4.161 55 HA MET 8 HA MET 8 8.965 11.528 -4.386 56 HB2 MET 8 HB1 MET 8 9.190 10.076 -2.350 57 HB3 MET 8 HB2 MET 8 10.189 8.921 -3.280 58 HG2 MET 8 HG1 MET 8 11.944 10.706 -3.585 59 HG3 MET 8 HG2 MET 8 10.923 11.848 -2.655 60 HE1 MET 8 HE1 MET 8 13.949 11.210 -2.156 61 HE2 MET 8 HE2 MET 8 12.968 12.392 -1.222 62 HE3 MET 8 HE3 MET 8 13.988 11.190 -0.359 63 H LEU 9 HN LEU 9 10.033 8.328 -5.626 64 HA LEU 9 HA LEU 9 12.272 9.334 -7.007 65 HB2 LEU 9 HB1 LEU 9 10.682 6.720 -7.271 66 HB3 LEU 9 HB2 LEU 9 12.256 7.023 -8.078 67 HG LEU 9 HG LEU 9 11.813 7.018 -5.033 68 HD11 LEU 9 HD11 LEU 9 12.951 4.813 -5.045 69 HD12 LEU 9 HD12 LEU 9 11.435 4.770 -6.021 70 HD13 LEU 9 HD13 LEU 9 13.036 4.849 -6.849 71 HD21 LEU 9 HD21 LEU 9 13.753 8.440 -5.650 72 HD22 LEU 9 HD22 LEU 9 14.306 6.909 -4.886 73 HD23 LEU 9 HD23 LEU 9 14.424 7.113 -6.671 74 H GLY 10 HN GLY 10 8.869 9.184 -7.739 75 HA2 GLY 10 HA1 GLY 10 9.039 9.212 -10.558 76 HA3 GLY 10 HA2 GLY 10 7.650 9.636 -9.492 77 H LYS 11 HN LYS 11 9.519 11.662 -8.090 78 HA LYS 11 HA LYS 11 8.948 13.886 -9.751 79 HB2 LYS 11 HB1 LYS 11 10.653 13.683 -7.205 80 HB3 LYS 11 HB2 LYS 11 10.143 15.218 -8.013 81 HG2 LYS 11 HG1 LYS 11 7.697 14.363 -7.646 82 HG3 LYS 11 HG2 LYS 11 8.428 13.178 -6.511 83 HD2 LYS 11 HD1 LYS 11 8.469 16.253 -6.368 84 HD3 LYS 11 HD2 LYS 11 7.632 15.120 -5.258 85 HE2 LYS 11 HE1 LYS 11 10.700 15.539 -5.525 86 HE3 LYS 11 HE2 LYS 11 9.638 16.065 -4.164 87 HZ1 LYS 11 HZ1 LYS 11 10.816 14.065 -3.643 88 HZ2 LYS 11 HZ2 LYS 11 9.150 13.745 -3.734 89 HZ3 LYS 11 HZ3 LYS 11 10.179 13.265 -5.000 90 H LEU 12 HN LEU 12 11.787 11.802 -9.074 91 HA LEU 12 HA LEU 12 13.644 13.661 -10.158 92 HB2 LEU 12 HB1 LEU 12 13.895 10.769 -9.149 93 HB3 LEU 12 HB2 LEU 12 15.239 11.637 -9.966 94 HG LEU 12 HG LEU 12 15.099 13.444 -8.209 95 HD11 LEU 12 HD11 LEU 12 13.357 11.384 -6.703 96 HD12 LEU 12 HD12 LEU 12 14.149 12.824 -5.963 97 HD13 LEU 12 HD13 LEU 12 12.864 13.049 -7.199 98 HD21 LEU 12 HD21 LEU 12 16.861 11.690 -8.260 99 HD22 LEU 12 HD22 LEU 12 16.428 12.126 -6.566 100 HD23 LEU 12 HD23 LEU 12 15.815 10.589 -7.285 101 H PHE 13 HN PHE 13 13.149 10.188 -10.972 102 HA PHE 13 HA PHE 13 13.604 10.868 -13.774 103 HB2 PHE 13 HB1 PHE 13 14.318 8.534 -14.069 104 HB3 PHE 13 HB2 PHE 13 15.222 9.370 -12.745 105 HD1 PHE 13 HD2 PHE 13 12.558 6.837 -13.435 106 HD2 PHE 13 HD1 PHE 13 15.165 8.600 -10.507 107 HE1 PHE 13 HE2 PHE 13 12.049 4.990 -11.869 108 HE2 PHE 13 HE1 PHE 13 14.678 6.737 -8.956 109 HZ PHE 13 HZ PHE 13 13.116 4.934 -9.630 110 HN1 NH2 14 HN1 NH2 14 9.933 9.357 -12.854 111 HN2 NH2 14 HN2 NH2 14 11.050 9.854 -11.624 Start of MODEL 7 1 H1 PHE 1 HT1 PHE 1 0.114 0.659 -1.024 2 H2 PHE 1 HT2 PHE 1 0.681 0.392 -2.602 3 H3 PHE 1 HT3 PHE 1 -0.174 -0.830 -1.791 4 HA PHE 1 HA PHE 1 1.561 -0.985 -0.145 5 HB2 PHE 1 HB1 PHE 1 2.537 -1.314 -3.076 6 HB3 PHE 1 HB2 PHE 1 3.356 -2.040 -1.637 7 HD1 PHE 1 HD1 PHE 1 1.891 -3.518 -0.072 8 HD2 PHE 1 HD2 PHE 1 0.860 -2.578 -4.141 9 HE1 PHE 1 HE1 PHE 1 0.402 -5.491 -0.154 10 HE2 PHE 1 HE2 PHE 1 -0.627 -4.554 -4.217 11 HZ PHE 1 HZ PHE 1 -0.859 -6.012 -2.225 12 H LEU 2 HN LEU 2 4.047 -0.119 -2.372 13 HA LEU 2 HA LEU 2 4.838 2.111 -0.714 14 HB2 LEU 2 HB1 LEU 2 6.841 2.199 -2.199 15 HB3 LEU 2 HB2 LEU 2 6.680 0.735 -1.200 16 HG LEU 2 HG LEU 2 5.696 0.650 -4.088 17 HD11 LEU 2 HD11 LEU 2 7.929 1.715 -4.246 18 HD12 LEU 2 HD12 LEU 2 8.644 0.408 -3.228 19 HD13 LEU 2 HD13 LEU 2 7.978 0.022 -4.859 20 HD21 LEU 2 HD21 LEU 2 5.304 -1.372 -2.642 21 HD22 LEU 2 HD22 LEU 2 6.483 -1.717 -3.952 22 HD23 LEU 2 HD23 LEU 2 7.063 -1.442 -2.269 23 H SER 3 HN SER 3 3.347 3.720 -1.059 24 HA SER 3 HA SER 3 2.758 4.556 -3.728 25 HB2 SER 3 HB1 SER 3 0.978 4.422 -1.928 26 HB3 SER 3 HB2 SER 3 1.839 5.712 -1.016 27 HG SER 3 HG SER 3 0.128 6.479 -2.320 28 H GLY 4 HN GLY 4 4.340 5.773 -0.740 29 HA2 GLY 4 HA1 GLY 4 4.924 8.320 -1.759 30 HA3 GLY 4 HA2 GLY 4 5.581 7.509 -0.287 31 H ILE 5 HN ILE 5 6.691 5.253 -1.846 32 HA ILE 5 HA ILE 5 9.220 6.393 -2.367 33 HB ILE 5 HB ILE 5 8.212 3.591 -3.009 34 HG12 ILE 5 HG11 ILE 5 7.838 4.017 -0.626 35 HG13 ILE 5 HG12 ILE 5 9.205 2.893 -0.871 36 HG21 ILE 5 HG21 ILE 5 10.667 2.997 -2.839 37 HG22 ILE 5 HG22 ILE 5 10.309 4.089 -4.217 38 HG23 ILE 5 HG23 ILE 5 11.064 4.752 -2.722 39 HD11 ILE 5 HD11 ILE 5 9.713 4.487 0.952 40 HD12 ILE 5 HD12 ILE 5 10.839 4.763 -0.422 41 HD13 ILE 5 HD13 ILE 5 9.460 5.890 -0.141 42 H VAL 6 HN VAL 6 6.574 5.064 -4.414 43 HA VAL 6 HA VAL 6 7.974 5.371 -6.827 44 HB VAL 6 HB VAL 6 4.988 5.023 -6.252 45 HG11 VAL 6 HG11 VAL 6 6.595 4.667 -8.880 46 HG12 VAL 6 HG12 VAL 6 4.900 4.115 -8.623 47 HG13 VAL 6 HG13 VAL 6 5.280 5.868 -8.582 48 HG21 VAL 6 HG21 VAL 6 5.459 2.611 -6.744 49 HG22 VAL 6 HG22 VAL 6 7.213 2.981 -6.944 50 HG23 VAL 6 HG23 VAL 6 6.419 3.169 -5.337 51 H GLY 7 HN GLY 7 6.097 7.408 -4.876 52 HA2 GLY 7 HA1 GLY 7 5.481 9.419 -6.828 53 HA3 GLY 7 HA2 GLY 7 5.348 9.525 -5.030 54 H MET 8 HN MET 8 8.050 8.905 -4.386 55 HA MET 8 HA MET 8 9.214 11.448 -4.633 56 HB2 MET 8 HB1 MET 8 9.441 9.936 -2.638 57 HB3 MET 8 HB2 MET 8 10.360 8.766 -3.629 58 HG2 MET 8 HG1 MET 8 11.850 10.043 -2.195 59 HG3 MET 8 HG2 MET 8 12.207 10.430 -3.903 60 HE1 MET 8 HE1 MET 8 13.038 13.567 -1.596 61 HE2 MET 8 HE2 MET 8 12.906 11.886 -0.978 62 HE3 MET 8 HE3 MET 8 13.692 12.201 -2.562 63 H LEU 9 HN LEU 9 10.088 8.193 -5.954 64 HA LEU 9 HA LEU 9 12.271 9.178 -7.444 65 HB2 LEU 9 HB1 LEU 9 10.685 6.561 -7.674 66 HB3 LEU 9 HB2 LEU 9 12.232 6.891 -8.530 67 HG LEU 9 HG LEU 9 11.871 6.786 -5.476 68 HD11 LEU 9 HD11 LEU 9 13.137 4.750 -7.416 69 HD12 LEU 9 HD12 LEU 9 13.104 4.629 -5.615 70 HD13 LEU 9 HD13 LEU 9 11.564 4.565 -6.551 71 HD21 LEU 9 HD21 LEU 9 14.433 7.059 -7.181 72 HD22 LEU 9 HD22 LEU 9 13.746 8.304 -6.070 73 HD23 LEU 9 HD23 LEU 9 14.380 6.761 -5.403 74 H GLY 10 HN GLY 10 8.810 9.031 -8.062 75 HA2 GLY 10 HA1 GLY 10 8.952 8.987 -10.881 76 HA3 GLY 10 HA2 GLY 10 7.587 9.509 -9.825 77 H LYS 11 HN LYS 11 9.138 11.576 -8.437 78 HA LYS 11 HA LYS 11 8.863 13.678 -10.328 79 HB2 LYS 11 HB1 LYS 11 9.758 13.600 -7.395 80 HB3 LYS 11 HB2 LYS 11 9.590 15.122 -8.344 81 HG2 LYS 11 HG1 LYS 11 7.190 14.755 -8.643 82 HG3 LYS 11 HG2 LYS 11 7.294 13.126 -7.900 83 HD2 LYS 11 HD1 LYS 11 8.127 14.199 -5.755 84 HD3 LYS 11 HD2 LYS 11 7.786 15.812 -6.469 85 HE2 LYS 11 HE1 LYS 11 5.723 13.542 -5.973 86 HE3 LYS 11 HE2 LYS 11 5.924 15.035 -4.969 87 HZ1 LYS 11 HZ1 LYS 11 4.118 15.222 -6.525 88 HZ2 LYS 11 HZ2 LYS 11 5.339 16.345 -6.896 89 HZ3 LYS 11 HZ3 LYS 11 5.158 14.947 -7.840 90 H LEU 12 HN LEU 12 11.560 12.395 -8.268 91 HA LEU 12 HA LEU 12 13.367 14.253 -9.379 92 HB2 LEU 12 HB1 LEU 12 13.851 11.854 -7.524 93 HB3 LEU 12 HB2 LEU 12 15.043 13.155 -7.876 94 HG LEU 12 HG LEU 12 12.318 13.517 -6.483 95 HD11 LEU 12 HD11 LEU 12 15.177 13.533 -5.329 96 HD12 LEU 12 HD12 LEU 12 13.659 13.895 -4.424 97 HD13 LEU 12 HD13 LEU 12 13.935 12.244 -5.099 98 HD21 LEU 12 HD21 LEU 12 12.931 15.607 -7.675 99 HD22 LEU 12 HD22 LEU 12 13.146 15.812 -5.902 100 HD23 LEU 12 HD23 LEU 12 14.587 15.558 -6.955 101 H PHE 13 HN PHE 13 13.372 10.628 -9.375 102 HA PHE 13 HA PHE 13 15.630 10.559 -11.074 103 HB2 PHE 13 HB1 PHE 13 15.204 8.859 -9.284 104 HB3 PHE 13 HB2 PHE 13 13.717 8.330 -10.141 105 HD1 PHE 13 HD2 PHE 13 17.330 9.008 -11.164 106 HD2 PHE 13 HD1 PHE 13 14.015 6.268 -11.120 107 HE1 PHE 13 HE2 PHE 13 18.675 7.356 -12.410 108 HE2 PHE 13 HE1 PHE 13 15.371 4.610 -12.348 109 HZ PHE 13 HZ PHE 13 17.703 5.153 -13.008 110 HN1 NH2 14 HN1 NH2 14 12.161 9.534 -11.563 111 HN2 NH2 14 HN2 NH2 14 12.211 9.649 -13.298 Start of MODEL 8 1 H1 PHE 1 HT1 PHE 1 1.832 -1.096 1.016 2 H2 PHE 1 HT2 PHE 1 0.680 -0.386 -0.007 3 H3 PHE 1 HT3 PHE 1 0.932 -2.066 -0.054 4 HA PHE 1 HA PHE 1 3.174 -1.726 -0.829 5 HB2 PHE 1 HB1 PHE 1 0.998 -0.311 -2.530 6 HB3 PHE 1 HB2 PHE 1 2.589 -0.843 -3.181 7 HD1 PHE 1 HD1 PHE 1 3.242 -3.342 -2.818 8 HD2 PHE 1 HD2 PHE 1 -0.790 -1.857 -2.620 9 HE1 PHE 1 HE1 PHE 1 2.380 -5.618 -3.253 10 HE2 PHE 1 HE2 PHE 1 -1.647 -4.137 -3.056 11 HZ PHE 1 HZ PHE 1 -0.064 -6.021 -3.371 12 H LEU 2 HN LEU 2 4.468 -0.043 -2.306 13 HA LEU 2 HA LEU 2 4.909 2.280 -0.612 14 HB2 LEU 2 HB1 LEU 2 6.423 1.300 -3.093 15 HB3 LEU 2 HB2 LEU 2 6.913 2.631 -1.992 16 HG LEU 2 HG LEU 2 6.683 -0.354 -1.271 17 HD11 LEU 2 HD11 LEU 2 8.580 0.139 -2.797 18 HD12 LEU 2 HD12 LEU 2 9.170 1.425 -1.679 19 HD13 LEU 2 HD13 LEU 2 9.167 -0.297 -1.150 20 HD21 LEU 2 HD21 LEU 2 6.199 1.011 0.747 21 HD22 LEU 2 HD22 LEU 2 7.824 0.253 0.875 22 HD23 LEU 2 HD23 LEU 2 7.681 2.000 0.460 23 H SER 3 HN SER 3 3.454 3.893 -1.001 24 HA SER 3 HA SER 3 2.808 4.574 -3.714 25 HB2 SER 3 HB1 SER 3 0.996 4.527 -1.941 26 HB3 SER 3 HB2 SER 3 1.843 5.851 -1.070 27 HG SER 3 HG SER 3 1.479 7.168 -2.844 28 H GLY 4 HN GLY 4 4.318 5.919 -0.742 29 HA2 GLY 4 HA1 GLY 4 4.870 8.428 -1.844 30 HA3 GLY 4 HA2 GLY 4 5.514 7.692 -0.329 31 H ILE 5 HN ILE 5 6.802 5.425 -1.692 32 HA ILE 5 HA ILE 5 9.246 6.741 -2.240 33 HB ILE 5 HB ILE 5 8.566 3.794 -2.585 34 HG12 ILE 5 HG11 ILE 5 7.993 4.448 -0.290 35 HG13 ILE 5 HG12 ILE 5 9.481 3.461 -0.329 36 HG21 ILE 5 HG21 ILE 5 10.670 4.389 -3.731 37 HG22 ILE 5 HG22 ILE 5 11.250 5.299 -2.288 38 HG23 ILE 5 HG23 ILE 5 11.052 3.510 -2.213 39 HD11 ILE 5 HD11 ILE 5 10.885 5.531 -0.021 40 HD12 ILE 5 HD12 ILE 5 9.387 6.535 0.038 41 HD13 ILE 5 HD13 ILE 5 9.699 5.306 1.312 42 H VAL 6 HN VAL 6 6.749 5.077 -4.198 43 HA VAL 6 HA VAL 6 8.226 5.161 -6.588 44 HB VAL 6 HB VAL 6 5.227 4.786 -6.108 45 HG11 VAL 6 HG11 VAL 6 5.300 3.590 -8.345 46 HG12 VAL 6 HG12 VAL 6 5.664 5.341 -8.505 47 HG13 VAL 6 HG13 VAL 6 7.005 4.133 -8.565 48 HG21 VAL 6 HG21 VAL 6 7.541 2.744 -6.366 49 HG22 VAL 6 HG22 VAL 6 6.603 3.106 -4.866 50 HG23 VAL 6 HG23 VAL 6 5.785 2.341 -6.264 51 H GLY 7 HN GLY 7 6.119 7.256 -4.948 52 HA2 GLY 7 HA1 GLY 7 5.534 9.071 -7.081 53 HA3 GLY 7 HA2 GLY 7 5.305 9.318 -5.305 54 H MET 8 HN MET 8 8.017 8.858 -4.520 55 HA MET 8 HA MET 8 9.160 11.388 -4.933 56 HB2 MET 8 HB1 MET 8 9.400 9.939 -2.874 57 HB3 MET 8 HB2 MET 8 10.394 8.790 -3.816 58 HG2 MET 8 HG1 MET 8 12.052 10.689 -4.240 59 HG3 MET 8 HG2 MET 8 11.079 11.723 -3.153 60 HE1 MET 8 HE1 MET 8 10.184 9.566 -0.811 61 HE2 MET 8 HE2 MET 8 11.477 10.000 0.352 62 HE3 MET 8 HE3 MET 8 10.693 11.282 -0.630 63 H LEU 9 HN LEU 9 9.883 8.079 -6.163 64 HA LEU 9 HA LEU 9 12.000 8.954 -7.835 65 HB2 LEU 9 HB1 LEU 9 10.435 6.325 -7.693 66 HB3 LEU 9 HB2 LEU 9 11.885 6.573 -8.727 67 HG LEU 9 HG LEU 9 11.866 6.809 -5.660 68 HD11 LEU 9 HD11 LEU 9 11.381 4.487 -6.398 69 HD12 LEU 9 HD12 LEU 9 12.839 4.504 -7.463 70 HD13 LEU 9 HD13 LEU 9 13.027 4.608 -5.670 71 HD21 LEU 9 HD21 LEU 9 14.210 6.766 -7.669 72 HD22 LEU 9 HD22 LEU 9 13.684 8.174 -6.669 73 HD23 LEU 9 HD23 LEU 9 14.359 6.710 -5.873 74 H GLY 10 HN GLY 10 8.789 9.626 -8.119 75 HA2 GLY 10 HA1 GLY 10 8.684 9.331 -11.032 76 HA3 GLY 10 HA2 GLY 10 7.408 9.914 -9.892 77 H LYS 11 HN LYS 11 9.107 11.659 -8.368 78 HA LYS 11 HA LYS 11 8.998 13.947 -10.035 79 HB2 LYS 11 HB1 LYS 11 9.914 13.527 -7.131 80 HB3 LYS 11 HB2 LYS 11 9.730 15.145 -7.888 81 HG2 LYS 11 HG1 LYS 11 7.355 13.190 -7.694 82 HG3 LYS 11 HG2 LYS 11 7.903 14.164 -6.296 83 HD2 LYS 11 HD1 LYS 11 6.101 15.322 -7.258 84 HD3 LYS 11 HD2 LYS 11 7.589 16.269 -7.609 85 HE2 LYS 11 HE1 LYS 11 7.548 15.485 -9.989 86 HE3 LYS 11 HE2 LYS 11 6.142 14.400 -9.626 87 HZ1 LYS 11 HZ1 LYS 11 6.173 17.365 -9.387 88 HZ2 LYS 11 HZ2 LYS 11 5.490 16.470 -10.658 89 HZ3 LYS 11 HZ3 LYS 11 4.853 16.341 -9.089 90 H LEU 12 HN LEU 12 11.586 12.379 -8.052 91 HA LEU 12 HA LEU 12 13.546 14.150 -9.040 92 HB2 LEU 12 HB1 LEU 12 13.848 11.563 -7.403 93 HB3 LEU 12 HB2 LEU 12 15.124 12.807 -7.644 94 HG LEU 12 HG LEU 12 12.440 13.205 -6.184 95 HD11 LEU 12 HD11 LEU 12 13.797 13.264 -4.110 96 HD12 LEU 12 HD12 LEU 12 14.009 11.694 -4.971 97 HD13 LEU 12 HD13 LEU 12 15.299 12.950 -5.058 98 HD21 LEU 12 HD21 LEU 12 13.413 15.378 -5.395 99 HD22 LEU 12 HD22 LEU 12 14.835 15.133 -6.476 100 HD23 LEU 12 HD23 LEU 12 13.187 15.358 -7.179 101 H PHE 13 HN PHE 13 13.141 10.564 -9.295 102 HA PHE 13 HA PHE 13 15.266 10.379 -11.181 103 HB2 PHE 13 HB1 PHE 13 14.893 8.602 -9.501 104 HB3 PHE 13 HB2 PHE 13 13.234 8.328 -10.125 105 HD1 PHE 13 HD2 PHE 13 16.688 8.614 -11.714 106 HD2 PHE 13 HD1 PHE 13 13.083 6.318 -11.229 107 HE1 PHE 13 HE2 PHE 13 17.568 6.901 -13.264 108 HE2 PHE 13 HE1 PHE 13 13.973 4.599 -12.764 109 HZ PHE 13 HZ PHE 13 16.214 4.891 -13.794 110 HN1 NH2 14 HN1 NH2 14 11.704 9.568 -11.422 111 HN2 NH2 14 HN2 NH2 14 11.583 9.954 -13.109 Start of MODEL 9 1 H1 PHE 1 HT1 PHE 1 4.086 0.362 2.866 2 H2 PHE 1 HT2 PHE 1 2.746 1.336 2.505 3 H3 PHE 1 HT3 PHE 1 2.531 -0.325 2.798 4 HA PHE 1 HA PHE 1 3.832 -0.851 0.852 5 HB2 PHE 1 HB1 PHE 1 1.440 1.060 0.342 6 HB3 PHE 1 HB2 PHE 1 2.138 -0.023 -0.915 7 HD1 PHE 1 HD1 PHE 1 2.305 -2.548 -0.361 8 HD2 PHE 1 HD2 PHE 1 -0.284 0.188 1.715 9 HE1 PHE 1 HE1 PHE 1 0.894 -4.440 0.379 10 HE2 PHE 1 HE2 PHE 1 -1.692 -1.707 2.450 11 HZ PHE 1 HZ PHE 1 -1.107 -4.024 1.784 12 H LEU 2 HN LEU 2 4.376 0.041 -1.438 13 HA LEU 2 HA LEU 2 6.059 2.380 -1.068 14 HB2 LEU 2 HB1 LEU 2 7.046 1.756 -3.273 15 HB3 LEU 2 HB2 LEU 2 7.340 0.601 -1.948 16 HG LEU 2 HG LEU 2 5.069 0.101 -3.942 17 HD11 LEU 2 HD11 LEU 2 7.095 0.567 -5.302 18 HD12 LEU 2 HD12 LEU 2 8.039 -0.628 -4.334 19 HD13 LEU 2 HD13 LEU 2 6.662 -1.181 -5.361 20 HD21 LEU 2 HD21 LEU 2 5.620 -2.309 -3.470 21 HD22 LEU 2 HD22 LEU 2 6.869 -1.786 -2.279 22 HD23 LEU 2 HD23 LEU 2 5.125 -1.445 -1.978 23 H SER 3 HN SER 3 4.017 3.696 -0.895 24 HA SER 3 HA SER 3 2.798 4.281 -3.416 25 HB2 SER 3 HB1 SER 3 1.469 5.956 -1.928 26 HB3 SER 3 HB2 SER 3 1.207 4.195 -1.639 27 HG SER 3 HG SER 3 1.493 5.411 0.260 28 H GLY 4 HN GLY 4 4.140 6.275 -0.771 29 HA2 GLY 4 HA1 GLY 4 4.742 8.449 -2.459 30 HA3 GLY 4 HA2 GLY 4 5.194 8.193 -0.729 31 H ILE 5 HN ILE 5 6.459 5.607 -1.790 32 HA ILE 5 HA ILE 5 9.103 6.555 -2.125 33 HB ILE 5 HB ILE 5 7.965 3.746 -2.521 34 HG12 ILE 5 HG11 ILE 5 9.232 5.123 -0.069 35 HG13 ILE 5 HG12 ILE 5 7.515 4.628 -0.240 36 HG21 ILE 5 HG21 ILE 5 10.361 3.021 -2.224 37 HG22 ILE 5 HG22 ILE 5 10.192 4.072 -3.657 38 HG23 ILE 5 HG23 ILE 5 10.873 4.748 -2.131 39 HD11 ILE 5 HD11 ILE 5 9.950 2.742 -0.060 40 HD12 ILE 5 HD12 ILE 5 8.649 2.987 1.155 41 HD13 ILE 5 HD13 ILE 5 8.267 2.203 -0.419 42 H VAL 6 HN VAL 6 6.553 5.187 -4.266 43 HA VAL 6 HA VAL 6 8.143 5.306 -6.591 44 HB VAL 6 HB VAL 6 5.128 4.955 -6.199 45 HG11 VAL 6 HG11 VAL 6 5.218 3.894 -8.505 46 HG12 VAL 6 HG12 VAL 6 5.557 5.656 -8.545 47 HG13 VAL 6 HG13 VAL 6 6.916 4.471 -8.684 48 HG21 VAL 6 HG21 VAL 6 7.408 2.899 -6.603 49 HG22 VAL 6 HG22 VAL 6 6.500 3.182 -5.071 50 HG23 VAL 6 HG23 VAL 6 5.647 2.525 -6.504 51 H GLY 7 HN GLY 7 6.141 7.419 -4.861 52 HA2 GLY 7 HA1 GLY 7 5.618 9.348 -6.909 53 HA3 GLY 7 HA2 GLY 7 5.472 9.553 -5.120 54 H MET 8 HN MET 8 8.205 8.836 -4.507 55 HA MET 8 HA MET 8 9.536 11.278 -4.935 56 HB2 MET 8 HB1 MET 8 9.752 9.822 -2.903 57 HB3 MET 8 HB2 MET 8 10.605 8.596 -3.872 58 HG2 MET 8 HG1 MET 8 11.569 11.510 -3.545 59 HG3 MET 8 HG2 MET 8 11.966 10.224 -2.372 60 HE1 MET 8 HE1 MET 8 13.545 8.326 -2.612 61 HE2 MET 8 HE2 MET 8 12.564 7.617 -3.942 62 HE3 MET 8 HE3 MET 8 14.340 7.788 -4.130 63 H LEU 9 HN LEU 9 9.919 7.922 -6.199 64 HA LEU 9 HA LEU 9 12.030 8.594 -7.943 65 HB2 LEU 9 HB1 LEU 9 10.146 6.175 -7.843 66 HB3 LEU 9 HB2 LEU 9 11.593 6.269 -8.903 67 HG LEU 9 HG LEU 9 11.670 6.412 -5.833 68 HD11 LEU 9 HD11 LEU 9 12.292 4.054 -7.719 69 HD12 LEU 9 HD12 LEU 9 12.537 4.080 -5.931 70 HD13 LEU 9 HD13 LEU 9 10.871 4.193 -6.615 71 HD21 LEU 9 HD21 LEU 9 14.128 5.995 -6.126 72 HD22 LEU 9 HD22 LEU 9 13.937 6.136 -7.913 73 HD23 LEU 9 HD23 LEU 9 13.625 7.560 -6.850 74 H GLY 10 HN GLY 10 8.810 9.502 -8.181 75 HA2 GLY 10 HA1 GLY 10 8.660 9.260 -11.087 76 HA3 GLY 10 HA2 GLY 10 7.444 9.918 -9.926 77 H LYS 11 HN LYS 11 8.900 11.712 -8.462 78 HA LYS 11 HA LYS 11 8.974 13.889 -10.261 79 HB2 LYS 11 HB1 LYS 11 9.519 13.668 -7.257 80 HB3 LYS 11 HB2 LYS 11 9.458 15.227 -8.159 81 HG2 LYS 11 HG1 LYS 11 7.133 14.766 -8.856 82 HG3 LYS 11 HG2 LYS 11 7.102 13.239 -7.921 83 HD2 LYS 11 HD1 LYS 11 7.662 15.986 -6.622 84 HD3 LYS 11 HD2 LYS 11 6.011 15.362 -6.925 85 HE2 LYS 11 HE1 LYS 11 6.530 14.898 -4.614 86 HE3 LYS 11 HE2 LYS 11 6.492 13.325 -5.504 87 HZ1 LYS 11 HZ1 LYS 11 8.329 13.523 -3.952 88 HZ2 LYS 11 HZ2 LYS 11 8.874 13.343 -5.552 89 HZ3 LYS 11 HZ3 LYS 11 8.940 14.865 -4.797 90 H LEU 12 HN LEU 12 11.438 12.514 -7.941 91 HA LEU 12 HA LEU 12 13.445 14.265 -8.831 92 HB2 LEU 12 HB1 LEU 12 13.419 11.748 -7.069 93 HB3 LEU 12 HB2 LEU 12 14.929 12.641 -7.428 94 HG LEU 12 HG LEU 12 14.082 13.156 -5.242 95 HD11 LEU 12 HD11 LEU 12 13.863 15.634 -7.070 96 HD12 LEU 12 HD12 LEU 12 14.256 15.621 -5.312 97 HD13 LEU 12 HD13 LEU 12 15.395 14.874 -6.495 98 HD21 LEU 12 HD21 LEU 12 11.589 14.488 -6.439 99 HD22 LEU 12 HD22 LEU 12 11.623 12.908 -5.562 100 HD23 LEU 12 HD23 LEU 12 12.081 14.428 -4.710 101 H PHE 13 HN PHE 13 13.102 10.664 -9.073 102 HA PHE 13 HA PHE 13 15.327 10.497 -10.834 103 HB2 PHE 13 HB1 PHE 13 14.836 8.696 -9.206 104 HB3 PHE 13 HB2 PHE 13 13.231 8.425 -9.961 105 HD1 PHE 13 HD1 PHE 13 16.830 8.704 -11.172 106 HD2 PHE 13 HD2 PHE 13 13.136 6.502 -11.224 107 HE1 PHE 13 HE1 PHE 13 17.839 7.040 -12.698 108 HE2 PHE 13 HE2 PHE 13 14.151 4.835 -12.739 109 HZ PHE 13 HZ PHE 13 16.506 5.103 -13.486 110 HN1 NH2 14 HN1 NH2 14 11.779 9.734 -11.325 111 HN2 NH2 14 HN2 NH2 14 11.782 10.128 -13.015 Start of MODEL 10 1 H1 PHE 1 HT1 PHE 1 0.359 0.142 -0.446 2 H2 PHE 1 HT2 PHE 1 0.303 -1.442 -1.058 3 H3 PHE 1 HT3 PHE 1 1.442 -1.027 0.135 4 HA PHE 1 HA PHE 1 2.504 -1.185 -1.955 5 HB2 PHE 1 HB1 PHE 1 0.383 -0.662 -3.316 6 HB3 PHE 1 HB2 PHE 1 0.578 1.071 -2.871 7 HD1 PHE 1 HD1 PHE 1 2.713 -1.763 -4.259 8 HD2 PHE 1 HD2 PHE 1 1.548 2.369 -4.554 9 HE1 PHE 1 HE1 PHE 1 4.198 -1.479 -6.213 10 HE2 PHE 1 HE2 PHE 1 3.032 2.645 -6.510 11 HZ PHE 1 HZ PHE 1 4.360 0.722 -7.343 12 H LEU 2 HN LEU 2 4.267 0.321 -2.615 13 HA LEU 2 HA LEU 2 4.819 2.300 -0.543 14 HB2 LEU 2 HB1 LEU 2 6.553 1.104 -2.793 15 HB3 LEU 2 HB2 LEU 2 7.075 2.407 -1.678 16 HG LEU 2 HG LEU 2 8.092 0.427 -0.962 17 HD11 LEU 2 HD11 LEU 2 5.787 0.946 1.020 18 HD12 LEU 2 HD12 LEU 2 7.409 0.256 1.383 19 HD13 LEU 2 HD13 LEU 2 7.265 1.965 0.830 20 HD21 LEU 2 HD21 LEU 2 5.386 -1.018 -0.693 21 HD22 LEU 2 HD22 LEU 2 6.600 -1.274 -2.006 22 HD23 LEU 2 HD23 LEU 2 7.018 -1.659 -0.294 23 H SER 3 HN SER 3 2.984 3.617 -1.428 24 HA SER 3 HA SER 3 3.113 4.595 -4.056 25 HB2 SER 3 HB1 SER 3 1.601 5.723 -1.611 26 HB3 SER 3 HB2 SER 3 1.270 6.132 -3.341 27 HG SER 3 HG SER 3 -0.116 4.554 -2.527 28 H GLY 4 HN GLY 4 4.338 5.758 -0.923 29 HA2 GLY 4 HA1 GLY 4 4.843 8.416 -1.781 30 HA3 GLY 4 HA2 GLY 4 5.432 7.565 -0.302 31 H ILE 5 HN ILE 5 6.705 5.374 -1.781 32 HA ILE 5 HA ILE 5 9.200 6.615 -2.248 33 HB ILE 5 HB ILE 5 8.326 3.740 -2.762 34 HG12 ILE 5 HG11 ILE 5 7.972 4.330 -0.388 35 HG13 ILE 5 HG12 ILE 5 9.337 3.196 -0.595 36 HG21 ILE 5 HG21 ILE 5 10.811 3.265 -2.579 37 HG22 ILE 5 HG22 ILE 5 10.385 4.243 -4.021 38 HG23 ILE 5 HG23 ILE 5 11.126 5.041 -2.587 39 HD11 ILE 5 HD11 ILE 5 9.601 6.235 -0.065 40 HD12 ILE 5 HD12 ILE 5 9.874 4.905 1.115 41 HD13 ILE 5 HD13 ILE 5 10.975 5.089 -0.293 42 H VAL 6 HN VAL 6 6.732 4.997 -4.348 43 HA VAL 6 HA VAL 6 8.203 5.382 -6.706 44 HB VAL 6 HB VAL 6 5.248 4.795 -6.212 45 HG11 VAL 6 HG11 VAL 6 6.879 4.667 -8.846 46 HG12 VAL 6 HG12 VAL 6 5.245 3.948 -8.606 47 HG13 VAL 6 HG13 VAL 6 5.454 5.728 -8.517 48 HG21 VAL 6 HG21 VAL 6 6.866 3.055 -5.354 49 HG22 VAL 6 HG22 VAL 6 5.946 2.454 -6.771 50 HG23 VAL 6 HG23 VAL 6 7.653 2.998 -6.972 51 H GLY 7 HN GLY 7 6.133 7.353 -4.892 52 HA2 GLY 7 HA1 GLY 7 5.493 9.293 -6.892 53 HA3 GLY 7 HA2 GLY 7 5.337 9.438 -5.098 54 H MET 8 HN MET 8 8.087 8.924 -4.454 55 HA MET 8 HA MET 8 9.191 11.498 -4.832 56 HB2 MET 8 HB1 MET 8 9.353 10.126 -2.735 57 HB3 MET 8 HB2 MET 8 10.363 8.927 -3.576 58 HG2 MET 8 HG1 MET 8 11.169 11.892 -3.386 59 HG3 MET 8 HG2 MET 8 11.439 10.763 -2.027 60 HE1 MET 8 HE1 MET 8 13.594 12.591 -3.497 61 HE2 MET 8 HE2 MET 8 13.858 11.595 -2.024 62 HE3 MET 8 HE3 MET 8 15.005 11.482 -3.401 63 H LEU 9 HN LEU 9 9.933 8.182 -5.973 64 HA LEU 9 HA LEU 9 12.269 8.878 -7.372 65 HB2 LEU 9 HB1 LEU 9 10.309 6.531 -7.647 66 HB3 LEU 9 HB2 LEU 9 11.843 6.630 -8.571 67 HG LEU 9 HG LEU 9 11.628 6.546 -5.507 68 HD11 LEU 9 HD11 LEU 9 10.931 4.414 -6.597 69 HD12 LEU 9 HD12 LEU 9 12.479 4.378 -7.525 70 HD13 LEU 9 HD13 LEU 9 12.500 4.225 -5.726 71 HD21 LEU 9 HD21 LEU 9 13.675 7.768 -6.168 72 HD22 LEU 9 HD22 LEU 9 14.095 6.134 -5.551 73 HD23 LEU 9 HD23 LEU 9 14.116 6.453 -7.324 74 H GLY 10 HN GLY 10 8.819 8.722 -8.326 75 HA2 GLY 10 HA1 GLY 10 9.324 9.284 -11.071 76 HA3 GLY 10 HA2 GLY 10 7.765 9.319 -10.165 77 H LYS 11 HN LYS 11 9.392 11.246 -8.233 78 HA LYS 11 HA LYS 11 8.699 13.682 -9.525 79 HB2 LYS 11 HB1 LYS 11 8.987 12.731 -6.844 80 HB3 LYS 11 HB2 LYS 11 10.262 13.957 -7.006 81 HG2 LYS 11 HG1 LYS 11 7.301 14.394 -7.737 82 HG3 LYS 11 HG2 LYS 11 8.013 14.748 -6.123 83 HD2 LYS 11 HD1 LYS 11 9.600 16.368 -7.126 84 HD3 LYS 11 HD2 LYS 11 8.962 16.017 -8.767 85 HE2 LYS 11 HE1 LYS 11 7.991 18.143 -7.933 86 HE3 LYS 11 HE2 LYS 11 6.694 16.891 -8.091 87 HZ1 LYS 11 HZ1 LYS 11 8.091 17.679 -5.588 88 HZ2 LYS 11 HZ2 LYS 11 6.510 18.099 -6.046 89 HZ3 LYS 11 HZ3 LYS 11 6.900 16.479 -5.725 90 H LEU 12 HN LEU 12 11.630 11.824 -8.552 91 HA LEU 12 HA LEU 12 13.430 13.887 -9.012 92 HB2 LEU 12 HB1 LEU 12 13.353 11.566 -7.568 93 HB3 LEU 12 HB2 LEU 12 14.326 10.969 -8.933 94 HG LEU 12 HG LEU 12 14.855 13.434 -7.195 95 HD11 LEU 12 HD11 LEU 12 15.098 11.304 -5.933 96 HD12 LEU 12 HD12 LEU 12 16.249 10.676 -7.168 97 HD13 LEU 12 HD13 LEU 12 16.702 12.098 -6.154 98 HD21 LEU 12 HD21 LEU 12 17.177 13.461 -8.202 99 HD22 LEU 12 HD22 LEU 12 16.684 12.155 -9.341 100 HD23 LEU 12 HD23 LEU 12 15.901 13.777 -9.428 101 H PHE 13 HN PHE 13 13.167 10.662 -10.637 102 HA PHE 13 HA PHE 13 14.246 11.848 -13.067 103 HB2 PHE 13 HB1 PHE 13 14.635 9.559 -13.853 104 HB3 PHE 13 HB2 PHE 13 15.375 9.878 -12.240 105 HD1 PHE 13 HD2 PHE 13 12.345 8.287 -13.850 106 HD2 PHE 13 HD1 PHE 13 15.009 8.403 -10.471 107 HE1 PHE 13 HE2 PHE 13 11.322 6.224 -12.967 108 HE2 PHE 13 HE1 PHE 13 14.025 6.306 -9.631 109 HZ PHE 13 HZ PHE 13 12.165 5.221 -10.860 110 HN1 NH2 14 HN1 NH2 14 11.144 11.268 -11.759 111 HN2 NH2 14 HN2 NH2 14 10.267 11.155 -13.254 Start of MODEL 11 1 H1 PHE 1 HT1 PHE 1 1.816 -2.714 -2.624 2 H2 PHE 1 HT2 PHE 1 3.343 -2.346 -3.274 3 H3 PHE 1 HT3 PHE 1 3.055 -2.148 -1.611 4 HA PHE 1 HA PHE 1 1.773 -0.653 -3.808 5 HB2 PHE 1 HB1 PHE 1 1.496 -0.340 -0.730 6 HB3 PHE 1 HB2 PHE 1 0.849 0.843 -1.933 7 HD1 PHE 1 HD2 PHE 1 -0.642 -0.244 -3.866 8 HD2 PHE 1 HD1 PHE 1 0.008 -1.975 0.018 9 HE1 PHE 1 HE2 PHE 1 -2.723 -1.555 -4.099 10 HE2 PHE 1 HE1 PHE 1 -2.079 -3.278 -0.217 11 HZ PHE 1 HZ PHE 1 -3.444 -3.077 -2.278 12 H LEU 2 HN LEU 2 2.951 0.932 -0.922 13 HA LEU 2 HA LEU 2 4.522 2.339 -0.502 14 HB2 LEU 2 HB1 LEU 2 6.298 0.799 -2.469 15 HB3 LEU 2 HB2 LEU 2 6.846 2.115 -1.389 16 HG LEU 2 HG LEU 2 7.541 0.085 -0.439 17 HD11 LEU 2 HD11 LEU 2 5.108 0.982 1.232 18 HD12 LEU 2 HD12 LEU 2 6.582 0.134 1.819 19 HD13 LEU 2 HD13 LEU 2 6.711 1.809 1.170 20 HD21 LEU 2 HD21 LEU 2 4.683 -1.049 -0.359 21 HD22 LEU 2 HD22 LEU 2 5.956 -1.499 -1.562 22 HD23 LEU 2 HD23 LEU 2 6.202 -1.836 0.192 23 H SER 3 HN SER 3 2.745 3.565 -1.702 24 HA SER 3 HA SER 3 3.267 4.478 -4.303 25 HB2 SER 3 HB1 SER 3 0.979 4.274 -3.187 26 HB3 SER 3 HB2 SER 3 1.399 5.701 -2.171 27 HG SER 3 HG SER 3 1.522 6.912 -4.060 28 H GLY 4 HN GLY 4 4.055 5.676 -1.063 29 HA2 GLY 4 HA1 GLY 4 4.670 8.330 -1.816 30 HA3 GLY 4 HA2 GLY 4 5.144 7.443 -0.319 31 H ILE 5 HN ILE 5 6.558 5.301 -1.744 32 HA ILE 5 HA ILE 5 9.062 6.598 -1.973 33 HB ILE 5 HB ILE 5 8.341 3.681 -2.505 34 HG12 ILE 5 HG11 ILE 5 9.257 5.166 0.038 35 HG13 ILE 5 HG12 ILE 5 7.690 4.329 -0.224 36 HG21 ILE 5 HG21 ILE 5 10.522 4.395 -3.553 37 HG22 ILE 5 HG22 ILE 5 11.051 5.094 -1.977 38 HG23 ILE 5 HG23 ILE 5 10.812 3.316 -2.161 39 HD11 ILE 5 HD11 ILE 5 8.973 2.128 -0.464 40 HD12 ILE 5 HD12 ILE 5 10.466 3.010 0.030 41 HD13 ILE 5 HD13 ILE 5 9.076 2.895 1.163 42 H VAL 6 HN VAL 6 6.831 4.873 -4.235 43 HA VAL 6 HA VAL 6 8.478 5.255 -6.474 44 HB VAL 6 HB VAL 6 5.519 4.545 -6.204 45 HG11 VAL 6 HG11 VAL 6 5.762 3.609 -8.553 46 HG12 VAL 6 HG12 VAL 6 5.894 5.399 -8.516 47 HG13 VAL 6 HG13 VAL 6 7.383 4.389 -8.676 48 HG21 VAL 6 HG21 VAL 6 6.369 2.213 -6.611 49 HG22 VAL 6 HG22 VAL 6 8.060 2.831 -6.659 50 HG23 VAL 6 HG23 VAL 6 7.109 2.907 -5.131 51 H GLY 7 HN GLY 7 6.202 7.183 -4.875 52 HA2 GLY 7 HA1 GLY 7 5.659 9.040 -6.996 53 HA3 GLY 7 HA2 GLY 7 5.271 9.191 -5.239 54 H MET 8 HN MET 8 8.002 8.793 -4.312 55 HA MET 8 HA MET 8 8.996 11.416 -4.514 56 HB2 MET 8 HB1 MET 8 9.215 9.903 -2.490 57 HB3 MET 8 HB2 MET 8 10.323 8.861 -3.413 58 HG2 MET 8 HG1 MET 8 11.585 10.301 -1.906 59 HG3 MET 8 HG2 MET 8 11.973 10.697 -3.602 60 HE1 MET 8 HE1 MET 8 8.806 11.748 -1.306 61 HE2 MET 8 HE2 MET 8 10.273 11.691 -0.268 62 HE3 MET 8 HE3 MET 8 9.465 13.260 -0.598 63 H LEU 9 HN LEU 9 9.934 8.230 -5.837 64 HA LEU 9 HA LEU 9 12.215 9.107 -7.232 65 HB2 LEU 9 HB1 LEU 9 10.354 6.685 -7.590 66 HB3 LEU 9 HB2 LEU 9 11.899 6.883 -8.476 67 HG LEU 9 HG LEU 9 11.656 6.715 -5.417 68 HD11 LEU 9 HD11 LEU 9 12.499 4.560 -7.455 69 HD12 LEU 9 HD12 LEU 9 12.537 4.400 -5.657 70 HD13 LEU 9 HD13 LEU 9 10.959 4.588 -6.513 71 HD21 LEU 9 HD21 LEU 9 13.702 7.947 -6.095 72 HD22 LEU 9 HD22 LEU 9 14.127 6.313 -5.476 73 HD23 LEU 9 HD23 LEU 9 14.137 6.630 -7.250 74 H GLY 10 HN GLY 10 8.777 9.228 -7.913 75 HA2 GLY 10 HA1 GLY 10 8.983 9.488 -10.733 76 HA3 GLY 10 HA2 GLY 10 7.577 9.812 -9.652 77 H LYS 11 HN LYS 11 9.604 11.685 -8.108 78 HA LYS 11 HA LYS 11 9.019 14.062 -9.556 79 HB2 LYS 11 HB1 LYS 11 10.778 13.603 -7.080 80 HB3 LYS 11 HB2 LYS 11 10.263 15.208 -7.708 81 HG2 LYS 11 HG1 LYS 11 7.877 14.645 -7.237 82 HG3 LYS 11 HG2 LYS 11 8.377 13.010 -6.680 83 HD2 LYS 11 HD1 LYS 11 9.800 14.067 -4.897 84 HD3 LYS 11 HD2 LYS 11 9.135 15.676 -5.357 85 HE2 LYS 11 HE1 LYS 11 6.807 14.871 -4.798 86 HE3 LYS 11 HE2 LYS 11 7.475 13.240 -4.378 87 HZ1 LYS 11 HZ1 LYS 11 8.113 15.813 -3.030 88 HZ2 LYS 11 HZ2 LYS 11 7.144 14.552 -2.434 89 HZ3 LYS 11 HZ3 LYS 11 8.809 14.307 -2.669 90 H LEU 12 HN LEU 12 11.736 11.801 -9.105 91 HA LEU 12 HA LEU 12 13.715 13.649 -9.944 92 HB2 LEU 12 HB1 LEU 12 13.844 10.612 -9.450 93 HB3 LEU 12 HB2 LEU 12 15.260 11.694 -9.693 94 HG LEU 12 HG LEU 12 13.227 11.845 -7.378 95 HD11 LEU 12 HD11 LEU 12 15.023 10.875 -5.970 96 HD12 LEU 12 HD12 LEU 12 14.582 9.759 -7.317 97 HD13 LEU 12 HD13 LEU 12 16.098 10.730 -7.412 98 HD21 LEU 12 HD21 LEU 12 15.892 13.349 -7.792 99 HD22 LEU 12 HD22 LEU 12 14.240 14.077 -7.789 100 HD23 LEU 12 HD23 LEU 12 14.906 13.354 -6.282 101 H PHE 13 HN PHE 13 13.023 10.327 -11.157 102 HA PHE 13 HA PHE 13 13.645 11.250 -13.845 103 HB2 PHE 13 HB1 PHE 13 13.889 8.866 -14.434 104 HB3 PHE 13 HB2 PHE 13 14.918 9.365 -13.037 105 HD1 PHE 13 HD1 PHE 13 11.744 7.554 -13.922 106 HD2 PHE 13 HD2 PHE 13 14.784 8.273 -10.966 107 HE1 PHE 13 HE1 PHE 13 10.897 5.653 -12.587 108 HE2 PHE 13 HE2 PHE 13 13.958 6.351 -9.655 109 HZ PHE 13 HZ PHE 13 12.010 5.041 -10.456 110 HN1 NH2 14 HN1 NH2 14 10.808 10.822 -11.982 111 HN2 NH2 14 HN2 NH2 14 9.698 10.563 -13.289 Start of MODEL 12 1 H1 PHE 1 HT1 PHE 1 0.683 -0.196 1.899 2 H2 PHE 1 HT2 PHE 1 2.360 -0.138 2.178 3 H3 PHE 1 HT3 PHE 1 1.477 1.301 2.022 4 HA PHE 1 HA PHE 1 1.936 -0.718 -0.080 5 HB2 PHE 1 HB1 PHE 1 0.466 2.016 -0.215 6 HB3 PHE 1 HB2 PHE 1 0.851 0.999 -1.651 7 HD1 PHE 1 HD2 PHE 1 0.004 -1.477 -1.597 8 HD2 PHE 1 HD1 PHE 1 -1.611 1.677 0.841 9 HE1 PHE 1 HE2 PHE 1 -2.086 -2.768 -1.306 10 HE2 PHE 1 HE1 PHE 1 -3.700 0.384 1.127 11 HZ PHE 1 HZ PHE 1 -3.941 -1.840 0.056 12 H LEU 2 HN LEU 2 3.193 0.179 -1.965 13 HA LEU 2 HA LEU 2 5.342 1.925 -1.009 14 HB2 LEU 2 HB1 LEU 2 5.782 -0.427 -2.030 15 HB3 LEU 2 HB2 LEU 2 5.207 0.243 -3.580 16 HG LEU 2 HG LEU 2 7.052 2.078 -3.250 17 HD11 LEU 2 HD11 LEU 2 8.087 -0.011 -1.221 18 HD12 LEU 2 HD12 LEU 2 9.008 1.407 -1.843 19 HD13 LEU 2 HD13 LEU 2 7.541 1.661 -0.829 20 HD21 LEU 2 HD21 LEU 2 7.200 0.261 -4.940 21 HD22 LEU 2 HD22 LEU 2 8.815 0.627 -4.225 22 HD23 LEU 2 HD23 LEU 2 7.912 -0.847 -3.707 23 H SER 3 HN SER 3 3.440 3.590 -1.144 24 HA SER 3 HA SER 3 2.825 4.399 -3.821 25 HB2 SER 3 HB1 SER 3 1.018 4.256 -2.065 26 HB3 SER 3 HB2 SER 3 1.861 5.532 -1.122 27 HG SER 3 HG SER 3 0.612 5.687 -3.661 28 H GLY 4 HN GLY 4 4.222 5.817 -0.810 29 HA2 GLY 4 HA1 GLY 4 4.713 8.315 -1.955 30 HA3 GLY 4 HA2 GLY 4 5.332 7.644 -0.400 31 H ILE 5 HN ILE 5 6.699 5.404 -1.774 32 HA ILE 5 HA ILE 5 9.156 6.724 -2.249 33 HB ILE 5 HB ILE 5 8.386 3.799 -2.618 34 HG12 ILE 5 HG11 ILE 5 7.950 4.478 -0.301 35 HG13 ILE 5 HG12 ILE 5 9.385 3.420 -0.405 36 HG21 ILE 5 HG21 ILE 5 10.880 3.411 -2.354 37 HG22 ILE 5 HG22 ILE 5 10.461 4.292 -3.860 38 HG23 ILE 5 HG23 ILE 5 11.146 5.191 -2.456 39 HD11 ILE 5 HD11 ILE 5 9.783 5.239 1.219 40 HD12 ILE 5 HD12 ILE 5 10.897 5.435 -0.180 41 HD13 ILE 5 HD13 ILE 5 9.443 6.492 -0.024 42 H VAL 6 HN VAL 6 6.700 5.072 -4.294 43 HA VAL 6 HA VAL 6 8.197 5.315 -6.660 44 HB VAL 6 HB VAL 6 5.205 4.866 -6.226 45 HG11 VAL 6 HG11 VAL 6 5.602 5.601 -8.580 46 HG12 VAL 6 HG12 VAL 6 6.978 4.441 -8.735 47 HG13 VAL 6 HG13 VAL 6 5.293 3.834 -8.545 48 HG21 VAL 6 HG21 VAL 6 5.815 2.454 -6.568 49 HG22 VAL 6 HG22 VAL 6 7.560 2.901 -6.667 50 HG23 VAL 6 HG23 VAL 6 6.645 3.132 -5.132 51 H GLY 7 HN GLY 7 6.110 7.344 -4.926 52 HA2 GLY 7 HA1 GLY 7 5.553 9.262 -6.984 53 HA3 GLY 7 HA2 GLY 7 5.304 9.427 -5.202 54 H MET 8 HN MET 8 7.962 8.938 -4.361 55 HA MET 8 HA MET 8 9.161 11.456 -4.612 56 HB2 MET 8 HB1 MET 8 9.366 9.957 -2.626 57 HB3 MET 8 HB2 MET 8 10.219 8.745 -3.620 58 HG2 MET 8 HG1 MET 8 12.125 10.356 -3.942 59 HG3 MET 8 HG2 MET 8 11.233 11.585 -2.997 60 HE1 MET 8 HE1 MET 8 13.052 7.577 -1.374 61 HE2 MET 8 HE2 MET 8 11.523 7.580 -2.310 62 HE3 MET 8 HE3 MET 8 13.050 8.136 -3.082 63 H LEU 9 HN LEU 9 9.937 8.222 -5.969 64 HA LEU 9 HA LEU 9 12.202 9.063 -7.409 65 HB2 LEU 9 HB1 LEU 9 10.370 6.615 -7.625 66 HB3 LEU 9 HB2 LEU 9 11.886 6.787 -8.565 67 HG LEU 9 HG LEU 9 11.732 6.793 -5.493 68 HD11 LEU 9 HD11 LEU 9 12.630 4.480 -5.607 69 HD12 LEU 9 HD12 LEU 9 11.029 4.602 -6.427 70 HD13 LEU 9 HD13 LEU 9 12.540 4.517 -7.409 71 HD21 LEU 9 HD21 LEU 9 14.198 6.428 -5.579 72 HD22 LEU 9 HD22 LEU 9 14.173 6.629 -7.369 73 HD23 LEU 9 HD23 LEU 9 13.738 8.011 -6.293 74 H GLY 10 HN GLY 10 8.747 9.127 -8.107 75 HA2 GLY 10 HA1 GLY 10 8.994 9.343 -10.930 76 HA3 GLY 10 HA2 GLY 10 7.572 9.690 -9.877 77 H LYS 11 HN LYS 11 9.292 11.619 -8.251 78 HA LYS 11 HA LYS 11 8.988 13.936 -9.886 79 HB2 LYS 11 HB1 LYS 11 9.990 13.477 -7.029 80 HB3 LYS 11 HB2 LYS 11 9.888 15.106 -7.784 81 HG2 LYS 11 HG1 LYS 11 7.467 14.948 -8.019 82 HG3 LYS 11 HG2 LYS 11 7.462 13.244 -7.474 83 HD2 LYS 11 HD1 LYS 11 8.361 13.950 -5.239 84 HD3 LYS 11 HD2 LYS 11 8.299 15.670 -5.773 85 HE2 LYS 11 HE1 LYS 11 5.794 15.471 -6.080 86 HE3 LYS 11 HE2 LYS 11 5.872 13.750 -5.520 87 HZ1 LYS 11 HZ1 LYS 11 5.244 15.275 -3.773 88 HZ2 LYS 11 HZ2 LYS 11 6.724 14.522 -3.417 89 HZ3 LYS 11 HZ3 LYS 11 6.697 16.135 -3.943 90 H LEU 12 HN LEU 12 11.576 11.754 -8.724 91 HA LEU 12 HA LEU 12 13.667 13.561 -9.038 92 HB2 LEU 12 HB1 LEU 12 13.206 11.230 -7.678 93 HB3 LEU 12 HB2 LEU 12 14.172 10.552 -9.009 94 HG LEU 12 HG LEU 12 14.912 12.893 -7.180 95 HD11 LEU 12 HD11 LEU 12 15.923 9.975 -7.123 96 HD12 LEU 12 HD12 LEU 12 16.496 11.312 -6.057 97 HD13 LEU 12 HD13 LEU 12 14.790 10.737 -5.945 98 HD21 LEU 12 HD21 LEU 12 16.685 11.397 -9.230 99 HD22 LEU 12 HD22 LEU 12 16.120 13.104 -9.354 100 HD23 LEU 12 HD23 LEU 12 17.269 12.633 -8.054 101 H PHE 13 HN PHE 13 13.081 10.436 -10.754 102 HA PHE 13 HA PHE 13 14.253 11.596 -13.169 103 HB2 PHE 13 HB1 PHE 13 14.675 9.292 -13.908 104 HB3 PHE 13 HB2 PHE 13 15.372 9.645 -12.275 105 HD1 PHE 13 HD1 PHE 13 12.359 8.020 -13.898 106 HD2 PHE 13 HD2 PHE 13 15.011 8.208 -10.518 107 HE1 PHE 13 HE1 PHE 13 11.309 5.992 -12.961 108 HE2 PHE 13 HE2 PHE 13 13.994 6.146 -9.613 109 HZ PHE 13 HZ PHE 13 12.129 5.044 -10.818 110 HN1 NH2 14 HN1 NH2 14 10.280 10.807 -13.307 111 HN2 NH2 14 HN2 NH2 14 11.166 10.857 -11.818 Start of MODEL 13 1 H1 PHE 1 HT1 PHE 1 -0.788 -0.652 -2.939 2 H2 PHE 1 HT2 PHE 1 0.212 0.156 -4.052 3 H3 PHE 1 HT3 PHE 1 0.703 -1.325 -3.389 4 HA PHE 1 HA PHE 1 0.261 1.157 -1.890 5 HB2 PHE 1 HB1 PHE 1 1.295 0.019 0.074 6 HB3 PHE 1 HB2 PHE 1 -0.143 -0.871 -0.502 7 HD1 PHE 1 HD1 PHE 1 0.123 -3.027 -1.747 8 HD2 PHE 1 HD2 PHE 1 3.494 -1.001 -0.003 9 HE1 PHE 1 HE1 PHE 1 1.471 -5.090 -1.943 10 HE2 PHE 1 HE2 PHE 1 4.838 -3.061 -0.210 11 HZ PHE 1 HZ PHE 1 3.832 -5.109 -1.185 12 H LEU 2 HN LEU 2 2.632 1.441 -0.588 13 HA LEU 2 HA LEU 2 4.620 2.203 -0.689 14 HB2 LEU 2 HB1 LEU 2 4.967 -0.218 -1.796 15 HB3 LEU 2 HB2 LEU 2 5.386 0.738 -3.241 16 HG LEU 2 HG LEU 2 7.089 1.990 -1.720 17 HD11 LEU 2 HD11 LEU 2 6.454 -0.385 0.159 18 HD12 LEU 2 HD12 LEU 2 7.857 0.728 0.332 19 HD13 LEU 2 HD13 LEU 2 6.185 1.361 0.518 20 HD21 LEU 2 HD21 LEU 2 7.511 -1.032 -2.181 21 HD22 LEU 2 HD22 LEU 2 7.774 0.277 -3.394 22 HD23 LEU 2 HD23 LEU 2 8.802 0.198 -1.916 23 H SER 3 HN SER 3 2.561 3.704 -1.856 24 HA SER 3 HA SER 3 3.278 4.709 -4.377 25 HB2 SER 3 HB1 SER 3 1.408 5.890 -2.229 26 HB3 SER 3 HB2 SER 3 1.442 6.371 -3.975 27 HG SER 3 HG SER 3 0.349 4.172 -2.742 28 H GLY 4 HN GLY 4 4.045 5.672 -1.068 29 HA2 GLY 4 HA1 GLY 4 4.768 8.333 -1.589 30 HA3 GLY 4 HA2 GLY 4 5.278 7.291 -0.207 31 H ILE 5 HN ILE 5 6.677 5.268 -1.659 32 HA ILE 5 HA ILE 5 9.135 6.624 -1.997 33 HB ILE 5 HB ILE 5 8.471 3.689 -2.498 34 HG12 ILE 5 HG11 ILE 5 9.372 5.241 0.009 35 HG13 ILE 5 HG12 ILE 5 7.864 4.291 -0.212 36 HG21 ILE 5 HG21 ILE 5 11.158 5.172 -2.057 37 HG22 ILE 5 HG22 ILE 5 10.956 3.388 -2.227 38 HG23 ILE 5 HG23 ILE 5 10.601 4.453 -3.614 39 HD11 ILE 5 HD11 ILE 5 9.351 2.954 1.151 40 HD12 ILE 5 HD12 ILE 5 9.332 2.193 -0.486 41 HD13 ILE 5 HD13 ILE 5 10.737 3.198 0.029 42 H VAL 6 HN VAL 6 6.876 4.845 -4.189 43 HA VAL 6 HA VAL 6 8.482 5.172 -6.458 44 HB VAL 6 HB VAL 6 5.514 4.510 -6.133 45 HG11 VAL 6 HG11 VAL 6 5.721 3.470 -8.433 46 HG12 VAL 6 HG12 VAL 6 5.889 5.256 -8.481 47 HG13 VAL 6 HG13 VAL 6 7.356 4.209 -8.607 48 HG21 VAL 6 HG21 VAL 6 8.012 2.720 -6.532 49 HG22 VAL 6 HG22 VAL 6 7.089 2.895 -4.996 50 HG23 VAL 6 HG23 VAL 6 6.304 2.152 -6.425 51 H GLY 7 HN GLY 7 6.233 7.159 -4.899 52 HA2 GLY 7 HA1 GLY 7 5.677 8.940 -7.089 53 HA3 GLY 7 HA2 GLY 7 5.248 9.128 -5.347 54 H MET 8 HN MET 8 8.007 8.791 -4.380 55 HA MET 8 HA MET 8 8.926 11.443 -4.652 56 HB2 MET 8 HB1 MET 8 9.175 10.079 -2.560 57 HB3 MET 8 HB2 MET 8 10.269 8.959 -3.417 58 HG2 MET 8 HG1 MET 8 11.531 10.528 -2.001 59 HG3 MET 8 HG2 MET 8 11.948 10.749 -3.723 60 HE1 MET 8 HE1 MET 8 13.133 12.924 -3.338 61 HE2 MET 8 HE2 MET 8 12.517 14.289 -2.346 62 HE3 MET 8 HE3 MET 8 12.846 12.698 -1.577 63 H LEU 9 HN LEU 9 9.966 8.236 -5.816 64 HA LEU 9 HA LEU 9 12.212 9.090 -7.275 65 HB2 LEU 9 HB1 LEU 9 10.359 6.659 -7.589 66 HB3 LEU 9 HB2 LEU 9 11.896 6.857 -8.490 67 HG LEU 9 HG LEU 9 11.656 6.694 -5.430 68 HD11 LEU 9 HD11 LEU 9 12.600 4.408 -5.665 69 HD12 LEU 9 HD12 LEU 9 11.028 4.557 -6.536 70 HD13 LEU 9 HD13 LEU 9 12.578 4.570 -7.463 71 HD21 LEU 9 HD21 LEU 9 14.135 6.366 -5.459 72 HD22 LEU 9 HD22 LEU 9 14.161 6.707 -7.228 73 HD23 LEU 9 HD23 LEU 9 13.664 7.990 -6.061 74 H GLY 10 HN GLY 10 8.757 9.140 -7.938 75 HA2 GLY 10 HA1 GLY 10 8.927 9.473 -10.742 76 HA3 GLY 10 HA2 GLY 10 7.541 9.786 -9.634 77 H LYS 11 HN LYS 11 9.574 11.662 -8.086 78 HA LYS 11 HA LYS 11 8.981 14.029 -9.557 79 HB2 LYS 11 HB1 LYS 11 10.725 13.649 -7.053 80 HB3 LYS 11 HB2 LYS 11 10.163 15.222 -7.713 81 HG2 LYS 11 HG1 LYS 11 8.399 13.012 -6.503 82 HG3 LYS 11 HG2 LYS 11 8.900 14.543 -5.717 83 HD2 LYS 11 HD1 LYS 11 7.707 15.847 -7.517 84 HD3 LYS 11 HD2 LYS 11 7.098 14.309 -8.216 85 HE2 LYS 11 HE1 LYS 11 6.510 15.336 -5.351 86 HE3 LYS 11 HE2 LYS 11 5.380 15.428 -6.764 87 HZ1 LYS 11 HZ1 LYS 11 4.934 13.550 -5.321 88 HZ2 LYS 11 HZ2 LYS 11 5.390 13.039 -6.877 89 HZ3 LYS 11 HZ3 LYS 11 6.492 12.929 -5.599 90 H LEU 12 HN LEU 12 11.718 11.816 -9.028 91 HA LEU 12 HA LEU 12 13.685 13.698 -9.809 92 HB2 LEU 12 HB1 LEU 12 13.852 10.662 -9.331 93 HB3 LEU 12 HB2 LEU 12 15.258 11.767 -9.525 94 HG LEU 12 HG LEU 12 13.148 11.876 -7.278 95 HD11 LEU 12 HD11 LEU 12 16.039 10.816 -7.208 96 HD12 LEU 12 HD12 LEU 12 14.903 10.933 -5.811 97 HD13 LEU 12 HD13 LEU 12 14.539 9.816 -7.181 98 HD21 LEU 12 HD21 LEU 12 14.133 14.128 -7.643 99 HD22 LEU 12 HD22 LEU 12 14.753 13.410 -6.116 100 HD23 LEU 12 HD23 LEU 12 15.797 13.432 -7.585 101 H PHE 13 HN PHE 13 13.028 10.378 -11.087 102 HA PHE 13 HA PHE 13 13.678 11.354 -13.754 103 HB2 PHE 13 HB1 PHE 13 14.070 8.997 -14.348 104 HB3 PHE 13 HB2 PHE 13 15.035 9.522 -12.913 105 HD1 PHE 13 HD2 PHE 13 12.011 7.540 -13.932 106 HD2 PHE 13 HD1 PHE 13 14.859 8.432 -10.833 107 HE1 PHE 13 HE2 PHE 13 11.216 5.591 -12.636 108 HE2 PHE 13 HE1 PHE 13 14.086 6.463 -9.562 109 HZ PHE 13 HZ PHE 13 12.258 5.044 -10.452 110 HN1 NH2 14 HN1 NH2 14 9.788 10.375 -13.111 111 HN2 NH2 14 HN2 NH2 14 10.917 10.602 -11.816 Start of MODEL 14 1 H1 PHE 1 HT1 PHE 1 1.758 2.494 2.274 2 H2 PHE 1 HT2 PHE 1 0.945 1.006 2.374 3 H3 PHE 1 HT3 PHE 1 2.611 1.092 2.700 4 HA PHE 1 HA PHE 1 2.296 0.155 0.558 5 HB2 PHE 1 HB1 PHE 1 0.764 2.781 -0.083 6 HB3 PHE 1 HB2 PHE 1 1.210 1.539 -1.310 7 HD1 PHE 1 HD2 PHE 1 0.412 -0.910 -0.843 8 HD2 PHE 1 HD1 PHE 1 -1.324 2.575 0.988 9 HE1 PHE 1 HE2 PHE 1 -1.651 -2.186 -0.362 10 HE2 PHE 1 HE1 PHE 1 -3.385 1.294 1.464 11 HZ PHE 1 HZ PHE 1 -3.551 -1.088 0.793 12 H LEU 2 HN LEU 2 3.527 0.863 -1.492 13 HA LEU 2 HA LEU 2 5.684 2.623 -0.658 14 HB2 LEU 2 HB1 LEU 2 7.005 1.668 -2.462 15 HB3 LEU 2 HB2 LEU 2 6.390 0.380 -1.396 16 HG LEU 2 HG LEU 2 4.958 1.087 -4.024 17 HD11 LEU 2 HD11 LEU 2 6.331 -0.623 -5.181 18 HD12 LEU 2 HD12 LEU 2 7.346 0.741 -4.581 19 HD13 LEU 2 HD13 LEU 2 7.343 -0.834 -3.702 20 HD21 LEU 2 HD21 LEU 2 4.313 -1.340 -3.983 21 HD22 LEU 2 HD22 LEU 2 5.133 -1.530 -2.391 22 HD23 LEU 2 HD23 LEU 2 3.685 -0.464 -2.548 23 H SER 3 HN SER 3 3.178 3.774 -1.317 24 HA SER 3 HA SER 3 3.239 4.787 -3.963 25 HB2 SER 3 HB1 SER 3 1.677 5.717 -1.470 26 HB3 SER 3 HB2 SER 3 1.409 6.350 -3.143 27 HG SER 3 HG SER 3 0.973 3.743 -2.146 28 H GLY 4 HN GLY 4 4.489 5.806 -0.814 29 HA2 GLY 4 HA1 GLY 4 5.142 8.469 -1.580 30 HA3 GLY 4 HA2 GLY 4 5.732 7.508 -0.171 31 H ILE 5 HN ILE 5 6.706 5.313 -1.898 32 HA ILE 5 HA ILE 5 9.309 6.330 -2.332 33 HB ILE 5 HB ILE 5 8.176 3.578 -3.009 34 HG12 ILE 5 HG11 ILE 5 7.790 3.999 -0.632 35 HG13 ILE 5 HG12 ILE 5 9.114 2.822 -0.869 36 HG21 ILE 5 HG21 ILE 5 11.071 4.623 -2.677 37 HG22 ILE 5 HG22 ILE 5 10.606 2.887 -2.826 38 HG23 ILE 5 HG23 ILE 5 10.309 4.015 -4.190 39 HD11 ILE 5 HD11 ILE 5 9.667 4.377 0.974 40 HD12 ILE 5 HD12 ILE 5 10.815 4.630 -0.386 41 HD13 ILE 5 HD13 ILE 5 9.472 5.800 -0.105 42 H VAL 6 HN VAL 6 6.725 4.942 -4.454 43 HA VAL 6 HA VAL 6 8.182 5.404 -6.814 44 HB VAL 6 HB VAL 6 5.217 4.786 -6.365 45 HG11 VAL 6 HG11 VAL 6 5.536 5.674 -8.674 46 HG12 VAL 6 HG12 VAL 6 6.968 4.601 -8.918 47 HG13 VAL 6 HG13 VAL 6 5.320 3.893 -8.745 48 HG21 VAL 6 HG21 VAL 6 7.638 2.951 -6.966 49 HG22 VAL 6 HG22 VAL 6 6.745 3.033 -5.406 50 HG23 VAL 6 HG23 VAL 6 5.916 2.427 -6.875 51 H GLY 7 HN GLY 7 6.145 7.265 -4.864 52 HA2 GLY 7 HA1 GLY 7 5.360 9.251 -6.773 53 HA3 GLY 7 HA2 GLY 7 5.275 9.328 -4.969 54 H MET 8 HN MET 8 8.044 8.844 -4.431 55 HA MET 8 HA MET 8 9.127 11.422 -4.807 56 HB2 MET 8 HB1 MET 8 9.536 10.008 -2.781 57 HB3 MET 8 HB2 MET 8 10.430 8.826 -3.784 58 HG2 MET 8 HG1 MET 8 12.081 10.696 -4.374 59 HG3 MET 8 HG2 MET 8 11.209 11.761 -3.236 60 HE1 MET 8 HE1 MET 8 11.083 11.437 -0.674 61 HE2 MET 8 HE2 MET 8 10.472 9.748 -0.774 62 HE3 MET 8 HE3 MET 8 11.880 10.131 0.265 63 H LEU 9 HN LEU 9 9.949 8.115 -6.033 64 HA LEU 9 HA LEU 9 12.008 9.107 -7.708 65 HB2 LEU 9 HB1 LEU 9 10.707 6.338 -7.505 66 HB3 LEU 9 HB2 LEU 9 12.214 6.698 -8.421 67 HG LEU 9 HG LEU 9 11.847 6.962 -5.377 68 HD11 LEU 9 HD11 LEU 9 13.395 4.884 -7.048 69 HD12 LEU 9 HD12 LEU 9 13.341 4.981 -5.246 70 HD13 LEU 9 HD13 LEU 9 11.841 4.605 -6.174 71 HD21 LEU 9 HD21 LEU 9 14.330 7.278 -5.298 72 HD22 LEU 9 HD22 LEU 9 14.378 7.355 -7.100 73 HD23 LEU 9 HD23 LEU 9 13.513 8.629 -6.158 74 H GLY 10 HN GLY 10 8.863 9.609 -8.140 75 HA2 GLY 10 HA1 GLY 10 8.810 9.016 -11.013 76 HA3 GLY 10 HA2 GLY 10 7.507 9.701 -9.964 77 H LYS 11 HN LYS 11 9.004 11.657 -8.600 78 HA LYS 11 HA LYS 11 9.037 13.699 -10.579 79 HB2 LYS 11 HB1 LYS 11 9.490 13.786 -7.538 80 HB3 LYS 11 HB2 LYS 11 9.314 15.225 -8.607 81 HG2 LYS 11 HG1 LYS 11 6.992 14.496 -9.194 82 HG3 LYS 11 HG2 LYS 11 7.184 13.049 -8.144 83 HD2 LYS 11 HD1 LYS 11 7.578 14.594 -6.160 84 HD3 LYS 11 HD2 LYS 11 7.269 15.995 -7.241 85 HE2 LYS 11 HE1 LYS 11 5.215 15.495 -5.964 86 HE3 LYS 11 HE2 LYS 11 4.932 15.074 -7.704 87 HZ1 LYS 11 HZ1 LYS 11 5.468 12.767 -7.120 88 HZ2 LYS 11 HZ2 LYS 11 5.607 13.205 -5.491 89 HZ3 LYS 11 HZ3 LYS 11 4.112 13.358 -6.283 90 H LEU 12 HN LEU 12 11.288 12.540 -7.996 91 HA LEU 12 HA LEU 12 13.371 14.199 -8.681 92 HB2 LEU 12 HB1 LEU 12 12.624 12.676 -6.542 93 HB3 LEU 12 HB2 LEU 12 13.891 11.596 -7.173 94 HG LEU 12 HG LEU 12 14.157 14.572 -6.460 95 HD11 LEU 12 HD11 LEU 12 15.401 13.800 -4.430 96 HD12 LEU 12 HD12 LEU 12 13.717 13.153 -4.465 97 HD13 LEU 12 HD13 LEU 12 15.103 12.082 -4.895 98 HD21 LEU 12 HD21 LEU 12 15.876 13.993 -8.155 99 HD22 LEU 12 HD22 LEU 12 16.657 14.206 -6.550 100 HD23 LEU 12 HD23 LEU 12 16.377 12.548 -7.198 101 H PHE 13 HN PHE 13 12.903 10.656 -9.234 102 HA PHE 13 HA PHE 13 15.299 10.566 -10.875 103 HB2 PHE 13 HB1 PHE 13 14.987 8.781 -9.171 104 HB3 PHE 13 HB2 PHE 13 13.375 8.388 -9.854 105 HD1 PHE 13 HD2 PHE 13 16.835 8.934 -11.366 106 HD2 PHE 13 HD1 PHE 13 13.438 6.336 -10.893 107 HE1 PHE 13 HE2 PHE 13 17.887 7.281 -12.869 108 HE2 PHE 13 HE1 PHE 13 14.504 4.675 -12.381 109 HZ PHE 13 HZ PHE 13 16.727 5.149 -13.381 110 HN1 NH2 14 HN1 NH2 14 11.629 9.991 -12.780 111 HN2 NH2 14 HN2 NH2 14 11.800 9.541 -11.117 Start of MODEL 15 1 H1 PHE 1 HT1 PHE 1 2.434 -1.877 -2.269 2 H2 PHE 1 HT2 PHE 1 0.950 -1.979 -3.085 3 H3 PHE 1 HT3 PHE 1 2.375 -1.646 -3.950 4 HA PHE 1 HA PHE 1 1.057 0.310 -3.694 5 HB2 PHE 1 HB1 PHE 1 1.434 -0.190 -0.653 6 HB3 PHE 1 HB2 PHE 1 0.809 1.354 -1.356 7 HD1 PHE 1 HD1 PHE 1 -1.236 1.227 -2.913 8 HD2 PHE 1 HD2 PHE 1 -0.117 -1.921 -0.206 9 HE1 PHE 1 HE1 PHE 1 -3.543 0.340 -2.989 10 HE2 PHE 1 HE2 PHE 1 -2.426 -2.806 -0.285 11 HZ PHE 1 HZ PHE 1 -4.142 -1.678 -1.675 12 H LEU 2 HN LEU 2 2.887 1.208 -0.941 13 HA LEU 2 HA LEU 2 4.655 2.392 -0.628 14 HB2 LEU 2 HB1 LEU 2 5.973 0.990 -3.007 15 HB3 LEU 2 HB2 LEU 2 6.810 1.942 -1.740 16 HG LEU 2 HG LEU 2 5.257 -0.680 -1.301 17 HD11 LEU 2 HD11 LEU 2 7.490 -1.711 -0.948 18 HD12 LEU 2 HD12 LEU 2 7.348 -1.006 -2.602 19 HD13 LEU 2 HD13 LEU 2 8.293 -0.141 -1.332 20 HD21 LEU 2 HD21 LEU 2 5.169 0.700 0.764 21 HD22 LEU 2 HD22 LEU 2 6.295 -0.684 0.983 22 HD23 LEU 2 HD23 LEU 2 6.952 0.968 0.686 23 H SER 3 HN SER 3 2.703 3.752 -1.761 24 HA SER 3 HA SER 3 3.216 4.815 -4.284 25 HB2 SER 3 HB1 SER 3 1.441 5.913 -2.016 26 HB3 SER 3 HB2 SER 3 1.332 6.381 -3.761 27 HG SER 3 HG SER 3 -0.169 4.800 -3.210 28 H GLY 4 HN GLY 4 4.146 5.891 -1.034 29 HA2 GLY 4 HA1 GLY 4 4.841 8.540 -1.794 30 HA3 GLY 4 HA2 GLY 4 5.294 7.632 -0.303 31 H ILE 5 HN ILE 5 6.550 5.411 -1.754 32 HA ILE 5 HA ILE 5 9.125 6.548 -2.024 33 HB ILE 5 HB ILE 5 8.223 3.682 -2.570 34 HG12 ILE 5 HG11 ILE 5 9.212 5.073 -0.001 35 HG13 ILE 5 HG12 ILE 5 7.594 4.347 -0.284 36 HG21 ILE 5 HG21 ILE 5 11.003 4.932 -2.003 37 HG22 ILE 5 HG22 ILE 5 10.666 3.175 -2.221 38 HG23 ILE 5 HG23 ILE 5 10.452 4.294 -3.595 39 HD11 ILE 5 HD11 ILE 5 10.269 2.832 -0.049 40 HD12 ILE 5 HD12 ILE 5 8.881 2.808 1.091 41 HD13 ILE 5 HD13 ILE 5 8.713 2.069 -0.545 42 H VAL 6 HN VAL 6 6.785 4.904 -4.238 43 HA VAL 6 HA VAL 6 8.394 5.199 -6.514 44 HB VAL 6 HB VAL 6 5.405 4.646 -6.182 45 HG11 VAL 6 HG11 VAL 6 5.781 5.452 -8.510 46 HG12 VAL 6 HG12 VAL 6 7.212 4.364 -8.684 47 HG13 VAL 6 HG13 VAL 6 5.556 3.672 -8.522 48 HG21 VAL 6 HG21 VAL 6 6.928 2.932 -5.121 49 HG22 VAL 6 HG22 VAL 6 6.104 2.269 -6.571 50 HG23 VAL 6 HG23 VAL 6 7.830 2.781 -6.671 51 H GLY 7 HN GLY 7 6.215 7.232 -4.904 52 HA2 GLY 7 HA1 GLY 7 5.683 9.073 -7.035 53 HA3 GLY 7 HA2 GLY 7 5.361 9.272 -5.269 54 H MET 8 HN MET 8 8.149 8.768 -4.475 55 HA MET 8 HA MET 8 9.203 11.370 -4.818 56 HB2 MET 8 HB1 MET 8 9.410 10.009 -2.703 57 HB3 MET 8 HB2 MET 8 10.439 8.838 -3.563 58 HG2 MET 8 HG1 MET 8 11.782 10.365 -2.180 59 HG3 MET 8 HG2 MET 8 12.194 10.543 -3.909 60 HE1 MET 8 HE1 MET 8 13.021 12.458 -1.525 61 HE2 MET 8 HE2 MET 8 13.544 12.611 -3.238 62 HE3 MET 8 HE3 MET 8 12.904 14.044 -2.361 63 H LEU 9 HN LEU 9 10.004 8.070 -5.954 64 HA LEU 9 HA LEU 9 12.301 8.778 -7.410 65 HB2 LEU 9 HB1 LEU 9 10.295 6.483 -7.795 66 HB3 LEU 9 HB2 LEU 9 11.854 6.600 -8.669 67 HG LEU 9 HG LEU 9 11.519 6.326 -5.627 68 HD11 LEU 9 HD11 LEU 9 10.900 4.271 -6.892 69 HD12 LEU 9 HD12 LEU 9 12.486 4.318 -7.755 70 HD13 LEU 9 HD13 LEU 9 12.434 4.033 -5.973 71 HD21 LEU 9 HD21 LEU 9 14.104 6.367 -7.307 72 HD22 LEU 9 HD22 LEU 9 13.588 7.608 -6.102 73 HD23 LEU 9 HD23 LEU 9 13.985 5.942 -5.562 74 H GLY 10 HN GLY 10 8.830 8.736 -8.253 75 HA2 GLY 10 HA1 GLY 10 9.203 9.338 -10.998 76 HA3 GLY 10 HA2 GLY 10 7.707 9.431 -10.001 77 H LYS 11 HN LYS 11 9.398 11.270 -8.107 78 HA LYS 11 HA LYS 11 8.639 13.724 -9.265 79 HB2 LYS 11 HB1 LYS 11 9.048 12.694 -6.689 80 HB3 LYS 11 HB2 LYS 11 10.423 13.813 -6.847 81 HG2 LYS 11 HG1 LYS 11 7.459 14.481 -7.354 82 HG3 LYS 11 HG2 LYS 11 8.316 14.737 -5.791 83 HD2 LYS 11 HD1 LYS 11 9.920 16.300 -6.912 84 HD3 LYS 11 HD2 LYS 11 9.057 16.077 -8.470 85 HE2 LYS 11 HE1 LYS 11 8.360 18.214 -7.415 86 HE3 LYS 11 HE2 LYS 11 6.962 17.065 -7.467 87 HZ1 LYS 11 HZ1 LYS 11 7.155 18.186 -5.356 88 HZ2 LYS 11 HZ2 LYS 11 7.396 16.515 -5.175 89 HZ3 LYS 11 HZ3 LYS 11 8.722 17.572 -5.124 90 H LEU 12 HN LEU 12 11.752 11.957 -8.649 91 HA LEU 12 HA LEU 12 13.330 14.146 -9.524 92 HB2 LEU 12 HB1 LEU 12 13.946 11.267 -8.673 93 HB3 LEU 12 HB2 LEU 12 15.184 12.307 -9.459 94 HG LEU 12 HG LEU 12 14.791 14.056 -7.683 95 HD11 LEU 12 HD11 LEU 12 12.645 13.295 -6.669 96 HD12 LEU 12 HD12 LEU 12 13.430 11.755 -6.144 97 HD13 LEU 12 HD13 LEU 12 13.963 13.329 -5.451 98 HD21 LEU 12 HD21 LEU 12 16.327 12.928 -6.076 99 HD22 LEU 12 HD22 LEU 12 15.933 11.325 -6.805 100 HD23 LEU 12 HD23 LEU 12 16.791 12.577 -7.782 101 H PHE 13 HN PHE 13 13.283 10.714 -10.684 102 HA PHE 13 HA PHE 13 14.013 11.729 -13.299 103 HB2 PHE 13 HB1 PHE 13 14.573 9.477 -13.963 104 HB3 PHE 13 HB2 PHE 13 15.359 9.906 -12.404 105 HD1 PHE 13 HD2 PHE 13 12.533 7.962 -13.932 106 HD2 PHE 13 HD1 PHE 13 15.011 8.562 -10.466 107 HE1 PHE 13 HE2 PHE 13 11.689 5.855 -12.961 108 HE2 PHE 13 HE1 PHE 13 14.200 6.433 -9.527 109 HZ PHE 13 HZ PHE 13 12.526 5.081 -10.757 110 HN1 NH2 14 HN1 NH2 14 11.077 10.697 -11.734 111 HN2 NH2 14 HN2 NH2 14 10.118 10.558 -13.175 Start of MODEL 16 1 H1 PHE 1 HT1 PHE 1 0.603 1.871 -0.275 2 H2 PHE 1 HT2 PHE 1 1.235 0.761 -1.395 3 H3 PHE 1 HT3 PHE 1 0.191 0.228 -0.169 4 HA PHE 1 HA PHE 1 1.767 0.870 1.495 5 HB2 PHE 1 HB1 PHE 1 1.702 -1.496 0.577 6 HB3 PHE 1 HB2 PHE 1 2.965 -1.063 -0.623 7 HD1 PHE 1 HD2 PHE 1 2.253 -1.010 3.098 8 HD2 PHE 1 HD1 PHE 1 5.222 -1.398 0.011 9 HE1 PHE 1 HE2 PHE 1 3.964 -1.527 4.803 10 HE2 PHE 1 HE1 PHE 1 6.930 -1.916 1.720 11 HZ PHE 1 HZ PHE 1 6.305 -1.979 4.120 12 H LEU 2 HN LEU 2 3.884 0.521 -1.426 13 HA LEU 2 HA LEU 2 5.583 2.572 -0.363 14 HB2 LEU 2 HB1 LEU 2 7.216 1.854 -1.996 15 HB3 LEU 2 HB2 LEU 2 6.611 0.465 -1.062 16 HG LEU 2 HG LEU 2 5.531 1.130 -3.867 17 HD11 LEU 2 HD11 LEU 2 7.213 -0.429 -4.805 18 HD12 LEU 2 HD12 LEU 2 8.000 0.988 -4.015 19 HD13 LEU 2 HD13 LEU 2 7.974 -0.611 -3.179 20 HD21 LEU 2 HD21 LEU 2 5.642 -1.517 -2.281 21 HD22 LEU 2 HD22 LEU 2 4.159 -0.560 -2.665 22 HD23 LEU 2 HD23 LEU 2 5.090 -1.335 -3.985 23 H SER 3 HN SER 3 3.149 3.699 -1.186 24 HA SER 3 HA SER 3 3.251 4.619 -3.845 25 HB2 SER 3 HB1 SER 3 1.142 4.393 -2.422 26 HB3 SER 3 HB2 SER 3 1.688 5.814 -1.462 27 HG SER 3 HG SER 3 1.575 7.030 -3.364 28 H GLY 4 HN GLY 4 4.463 5.835 -0.732 29 HA2 GLY 4 HA1 GLY 4 5.040 8.469 -1.630 30 HA3 GLY 4 HA2 GLY 4 5.640 7.606 -0.162 31 H ILE 5 HN ILE 5 6.714 5.366 -1.773 32 HA ILE 5 HA ILE 5 9.292 6.444 -2.219 33 HB ILE 5 HB ILE 5 8.227 3.641 -2.784 34 HG12 ILE 5 HG11 ILE 5 7.834 4.162 -0.426 35 HG13 ILE 5 HG12 ILE 5 9.173 2.997 -0.612 36 HG21 ILE 5 HG21 ILE 5 10.344 4.056 -3.987 37 HG22 ILE 5 HG22 ILE 5 11.101 4.752 -2.508 38 HG23 ILE 5 HG23 ILE 5 10.667 3.004 -2.570 39 HD11 ILE 5 HD11 ILE 5 9.701 4.642 1.160 40 HD12 ILE 5 HD12 ILE 5 10.849 4.843 -0.211 41 HD13 ILE 5 HD13 ILE 5 9.494 6.011 0.015 42 H VAL 6 HN VAL 6 6.807 4.838 -4.304 43 HA VAL 6 HA VAL 6 8.256 5.189 -6.669 44 HB VAL 6 HB VAL 6 5.293 4.604 -6.183 45 HG11 VAL 6 HG11 VAL 6 5.350 3.619 -8.522 46 HG12 VAL 6 HG12 VAL 6 5.580 5.399 -8.532 47 HG13 VAL 6 HG13 VAL 6 7.000 4.304 -8.753 48 HG21 VAL 6 HG21 VAL 6 5.986 2.227 -6.583 49 HG22 VAL 6 HG22 VAL 6 7.705 2.744 -6.747 50 HG23 VAL 6 HG23 VAL 6 6.854 2.907 -5.169 51 H GLY 7 HN GLY 7 6.054 7.109 -4.945 52 HA2 GLY 7 HA1 GLY 7 5.327 8.957 -6.984 53 HA3 GLY 7 HA2 GLY 7 5.181 9.158 -5.194 54 H MET 8 HN MET 8 7.922 8.863 -4.503 55 HA MET 8 HA MET 8 8.893 11.456 -5.014 56 HB2 MET 8 HB1 MET 8 9.231 10.108 -2.899 57 HB3 MET 8 HB2 MET 8 10.305 8.997 -3.792 58 HG2 MET 8 HG1 MET 8 11.851 10.951 -4.281 59 HG3 MET 8 HG2 MET 8 10.780 12.011 -3.319 60 HE1 MET 8 HE1 MET 8 9.927 10.139 -0.797 61 HE2 MET 8 HE2 MET 8 11.182 10.723 0.342 62 HE3 MET 8 HE3 MET 8 10.400 11.875 -0.792 63 H LEU 9 HN LEU 9 9.736 8.169 -6.152 64 HA LEU 9 HA LEU 9 11.974 8.910 -7.678 65 HB2 LEU 9 HB1 LEU 9 10.048 6.534 -7.892 66 HB3 LEU 9 HB2 LEU 9 11.539 6.674 -8.886 67 HG LEU 9 HG LEU 9 11.546 6.652 -5.814 68 HD11 LEU 9 HD11 LEU 9 12.258 4.276 -5.977 69 HD12 LEU 9 HD12 LEU 9 10.615 4.514 -6.681 70 HD13 LEU 9 HD13 LEU 9 12.043 4.319 -7.769 71 HD21 LEU 9 HD21 LEU 9 13.970 6.101 -6.079 72 HD22 LEU 9 HD22 LEU 9 13.819 6.278 -7.866 73 HD23 LEU 9 HD23 LEU 9 13.579 7.707 -6.790 74 H GLY 10 HN GLY 10 8.520 9.220 -8.321 75 HA2 GLY 10 HA1 GLY 10 8.754 9.407 -11.148 76 HA3 GLY 10 HA2 GLY 10 7.405 9.950 -10.080 77 H LYS 11 HN LYS 11 9.244 11.670 -8.453 78 HA LYS 11 HA LYS 11 9.151 13.967 -10.144 79 HB2 LYS 11 HB1 LYS 11 10.052 13.751 -7.214 80 HB3 LYS 11 HB2 LYS 11 9.682 15.261 -8.119 81 HG2 LYS 11 HG1 LYS 11 7.741 13.035 -7.255 82 HG3 LYS 11 HG2 LYS 11 7.901 14.675 -6.553 83 HD2 LYS 11 HD1 LYS 11 7.123 15.661 -8.750 84 HD3 LYS 11 HD2 LYS 11 6.956 13.997 -9.412 85 HE2 LYS 11 HE1 LYS 11 4.738 14.821 -8.732 86 HE3 LYS 11 HE2 LYS 11 5.234 13.451 -7.655 87 HZ1 LYS 11 HZ1 LYS 11 4.275 15.278 -6.435 88 HZ2 LYS 11 HZ2 LYS 11 5.905 15.065 -6.009 89 HZ3 LYS 11 HZ3 LYS 11 5.457 16.350 -7.024 90 H LEU 12 HN LEU 12 11.614 12.385 -8.016 91 HA LEU 12 HA LEU 12 13.704 14.024 -8.937 92 HB2 LEU 12 HB1 LEU 12 13.529 11.555 -7.129 93 HB3 LEU 12 HB2 LEU 12 15.116 12.242 -7.610 94 HG LEU 12 HG LEU 12 14.524 14.429 -6.638 95 HD11 LEU 12 HD11 LEU 12 12.685 14.589 -4.920 96 HD12 LEU 12 HD12 LEU 12 12.077 14.472 -6.604 97 HD13 LEU 12 HD13 LEU 12 12.015 13.027 -5.521 98 HD21 LEU 12 HD21 LEU 12 14.879 13.730 -4.274 99 HD22 LEU 12 HD22 LEU 12 14.371 12.047 -4.681 100 HD23 LEU 12 HD23 LEU 12 15.874 12.737 -5.404 101 H PHE 13 HN PHE 13 13.168 10.445 -9.211 102 HA PHE 13 HA PHE 13 15.378 10.271 -11.056 103 HB2 PHE 13 HB1 PHE 13 15.054 8.699 -9.083 104 HB3 PHE 13 HB2 PHE 13 13.556 8.086 -9.864 105 HD1 PHE 13 HD2 PHE 13 17.165 8.784 -10.872 106 HD2 PHE 13 HD1 PHE 13 13.856 6.039 -10.910 107 HE1 PHE 13 HE2 PHE 13 18.546 7.132 -12.086 108 HE2 PHE 13 HE1 PHE 13 15.243 4.384 -12.113 109 HZ PHE 13 HZ PHE 13 17.590 4.929 -12.710 110 HN1 NH2 14 HN1 NH2 14 13.903 11.709 -12.583 111 HN2 NH2 14 HN2 NH2 14 12.919 10.822 -13.709 Start of MODEL 17 1 H1 PHE 1 HT1 PHE 1 1.778 -0.722 -2.821 2 H2 PHE 1 HT2 PHE 1 0.638 -1.635 -1.954 3 H3 PHE 1 HT3 PHE 1 0.592 0.061 -1.891 4 HA PHE 1 HA PHE 1 1.485 -0.780 0.106 5 HB2 PHE 1 HB1 PHE 1 2.330 -2.971 -0.866 6 HB3 PHE 1 HB2 PHE 1 3.688 -2.100 -1.649 7 HD1 PHE 1 HD1 PHE 1 2.057 -2.758 1.690 8 HD2 PHE 1 HD2 PHE 1 5.685 -1.755 -0.389 9 HE1 PHE 1 HE1 PHE 1 3.333 -2.994 3.795 10 HE2 PHE 1 HE2 PHE 1 6.957 -1.990 1.716 11 HZ PHE 1 HZ PHE 1 5.784 -2.608 3.814 12 H LEU 2 HN LEU 2 4.287 -0.263 -2.140 13 HA LEU 2 HA LEU 2 4.987 2.101 -0.693 14 HB2 LEU 2 HB1 LEU 2 6.961 2.219 -2.108 15 HB3 LEU 2 HB2 LEU 2 6.819 0.689 -1.205 16 HG LEU 2 HG LEU 2 6.062 0.911 -4.180 17 HD11 LEU 2 HD11 LEU 2 8.801 0.199 -2.971 18 HD12 LEU 2 HD12 LEU 2 8.337 0.078 -4.710 19 HD13 LEU 2 HD13 LEU 2 8.397 1.689 -3.907 20 HD21 LEU 2 HD21 LEU 2 6.839 -1.507 -2.428 21 HD22 LEU 2 HD22 LEU 2 5.213 -1.178 -3.141 22 HD23 LEU 2 HD23 LEU 2 6.603 -1.539 -4.212 23 H SER 3 HN SER 3 3.495 3.686 -1.019 24 HA SER 3 HA SER 3 2.807 4.449 -3.692 25 HB2 SER 3 HB1 SER 3 1.036 4.333 -1.890 26 HB3 SER 3 HB2 SER 3 1.907 5.615 -0.983 27 HG SER 3 HG SER 3 0.575 5.749 -3.477 28 H GLY 4 HN GLY 4 4.265 5.866 -0.716 29 HA2 GLY 4 HA1 GLY 4 4.823 8.345 -1.878 30 HA3 GLY 4 HA2 GLY 4 5.432 7.659 -0.324 31 H ILE 5 HN ILE 5 6.672 5.357 -1.742 32 HA ILE 5 HA ILE 5 9.201 6.526 -2.191 33 HB ILE 5 HB ILE 5 8.279 3.690 -2.806 34 HG12 ILE 5 HG11 ILE 5 7.787 4.165 -0.451 35 HG13 ILE 5 HG12 ILE 5 9.183 3.062 -0.608 36 HG21 ILE 5 HG21 ILE 5 11.089 4.924 -2.417 37 HG22 ILE 5 HG22 ILE 5 10.738 3.159 -2.512 38 HG23 ILE 5 HG23 ILE 5 10.416 4.212 -3.930 39 HD11 ILE 5 HD11 ILE 5 9.352 6.079 0.058 40 HD12 ILE 5 HD12 ILE 5 9.586 4.707 1.194 41 HD13 ILE 5 HD13 ILE 5 10.763 4.972 -0.137 42 H VAL 6 HN VAL 6 6.681 5.045 -4.299 43 HA VAL 6 HA VAL 6 8.169 5.326 -6.660 44 HB VAL 6 HB VAL 6 5.165 4.919 -6.237 45 HG11 VAL 6 HG11 VAL 6 5.626 5.654 -8.585 46 HG12 VAL 6 HG12 VAL 6 6.963 4.448 -8.721 47 HG13 VAL 6 HG13 VAL 6 5.254 3.898 -8.557 48 HG21 VAL 6 HG21 VAL 6 6.540 3.151 -5.117 49 HG22 VAL 6 HG22 VAL 6 5.728 2.492 -6.571 50 HG23 VAL 6 HG23 VAL 6 7.483 2.902 -6.635 51 H GLY 7 HN GLY 7 6.033 7.295 -4.903 52 HA2 GLY 7 HA1 GLY 7 5.419 9.245 -6.882 53 HA3 GLY 7 HA2 GLY 7 5.278 9.400 -5.087 54 H MET 8 HN MET 8 7.990 8.933 -4.395 55 HA MET 8 HA MET 8 9.114 11.471 -4.817 56 HB2 MET 8 HB1 MET 8 9.468 10.113 -2.746 57 HB3 MET 8 HB2 MET 8 10.342 8.878 -3.690 58 HG2 MET 8 HG1 MET 8 11.901 10.330 -2.442 59 HG3 MET 8 HG2 MET 8 12.162 10.443 -4.203 60 HE1 MET 8 HE1 MET 8 13.530 12.486 -4.296 61 HE2 MET 8 HE2 MET 8 13.294 13.937 -3.265 62 HE3 MET 8 HE3 MET 8 13.606 12.338 -2.505 63 H LEU 9 HN LEU 9 9.851 8.189 -6.034 64 HA LEU 9 HA LEU 9 12.135 8.830 -7.485 65 HB2 LEU 9 HB1 LEU 9 10.046 6.617 -7.828 66 HB3 LEU 9 HB2 LEU 9 11.535 6.683 -8.827 67 HG LEU 9 HG LEU 9 11.569 6.550 -5.762 68 HD11 LEU 9 HD11 LEU 9 12.108 4.133 -6.023 69 HD12 LEU 9 HD12 LEU 9 10.476 4.517 -6.688 70 HD13 LEU 9 HD13 LEU 9 11.869 4.262 -7.809 71 HD21 LEU 9 HD21 LEU 9 13.663 7.488 -6.719 72 HD22 LEU 9 HD22 LEU 9 13.943 5.829 -6.083 73 HD23 LEU 9 HD23 LEU 9 13.785 6.095 -7.859 74 H GLY 10 HN GLY 10 8.682 8.927 -8.471 75 HA2 GLY 10 HA1 GLY 10 9.154 9.355 -11.199 76 HA3 GLY 10 HA2 GLY 10 7.675 9.743 -10.245 77 H LYS 11 HN LYS 11 9.066 11.590 -8.427 78 HA LYS 11 HA LYS 11 9.018 13.953 -9.994 79 HB2 LYS 11 HB1 LYS 11 9.712 13.366 -7.066 80 HB3 LYS 11 HB2 LYS 11 9.712 15.026 -7.758 81 HG2 LYS 11 HG1 LYS 11 7.327 14.946 -8.210 82 HG3 LYS 11 HG2 LYS 11 7.244 13.198 -7.843 83 HD2 LYS 11 HD1 LYS 11 6.310 14.494 -5.980 84 HD3 LYS 11 HD2 LYS 11 7.759 13.563 -5.478 85 HE2 LYS 11 HE1 LYS 11 7.714 15.844 -4.447 86 HE3 LYS 11 HE2 LYS 11 9.158 15.641 -5.515 87 HZ1 LYS 11 HZ1 LYS 11 8.082 17.752 -5.838 88 HZ2 LYS 11 HZ2 LYS 11 7.972 16.810 -7.247 89 HZ3 LYS 11 HZ3 LYS 11 6.614 17.002 -6.246 90 H LEU 12 HN LEU 12 11.496 11.762 -8.672 91 HA LEU 12 HA LEU 12 13.585 13.591 -8.598 92 HB2 LEU 12 HB1 LEU 12 13.057 11.069 -7.601 93 HB3 LEU 12 HB2 LEU 12 14.245 10.641 -8.852 94 HG LEU 12 HG LEU 12 14.587 12.757 -6.650 95 HD11 LEU 12 HD11 LEU 12 14.368 10.465 -5.704 96 HD12 LEU 12 HD12 LEU 12 15.703 9.881 -6.769 97 HD13 LEU 12 HD13 LEU 12 16.041 11.102 -5.484 98 HD21 LEU 12 HD21 LEU 12 17.043 12.670 -7.189 99 HD22 LEU 12 HD22 LEU 12 16.697 11.560 -8.567 100 HD23 LEU 12 HD23 LEU 12 16.074 13.252 -8.588 101 H PHE 13 HN PHE 13 13.037 10.761 -10.821 102 HA PHE 13 HA PHE 13 14.917 11.890 -12.689 103 HB2 PHE 13 HB1 PHE 13 14.518 9.813 -14.034 104 HB3 PHE 13 HB2 PHE 13 15.111 9.575 -12.349 105 HD1 PHE 13 HD2 PHE 13 11.708 9.763 -14.101 106 HD2 PHE 13 HD1 PHE 13 14.260 7.793 -11.247 107 HE1 PHE 13 HE2 PHE 13 9.938 8.116 -13.649 108 HE2 PHE 13 HE1 PHE 13 12.494 6.120 -10.834 109 HZ PHE 13 HZ PHE 13 10.320 6.286 -12.016 110 HN1 NH2 14 HN1 NH2 14 11.624 12.533 -12.149 111 HN2 NH2 14 HN2 NH2 14 11.205 13.021 -13.760 Start of MODEL 18 1 H1 PHE 1 HT1 PHE 1 1.653 -0.381 -3.100 2 H2 PHE 1 HT2 PHE 1 0.441 -1.337 -2.392 3 H3 PHE 1 HT3 PHE 1 0.354 0.357 -2.296 4 HA PHE 1 HA PHE 1 1.029 -0.527 -0.234 5 HB2 PHE 1 HB1 PHE 1 2.025 -2.672 -1.086 6 HB3 PHE 1 HB2 PHE 1 3.384 -1.764 -1.832 7 HD1 PHE 1 HD2 PHE 1 1.795 -1.418 1.636 8 HD2 PHE 1 HD1 PHE 1 5.256 -2.528 -0.678 9 HE1 PHE 1 HE2 PHE 1 3.105 -1.659 3.702 10 HE2 PHE 1 HE1 PHE 1 6.557 -2.780 1.408 11 HZ PHE 1 HZ PHE 1 5.490 -2.330 3.600 12 H LEU 2 HN LEU 2 4.124 0.105 -2.013 13 HA LEU 2 HA LEU 2 4.436 2.553 -0.518 14 HB2 LEU 2 HB1 LEU 2 6.227 1.302 -2.676 15 HB3 LEU 2 HB2 LEU 2 6.644 2.687 -1.610 16 HG LEU 2 HG LEU 2 6.107 -0.208 -0.728 17 HD11 LEU 2 HD11 LEU 2 8.230 0.039 -1.981 18 HD12 LEU 2 HD12 LEU 2 8.747 1.371 -0.881 19 HD13 LEU 2 HD13 LEU 2 8.539 -0.300 -0.237 20 HD21 LEU 2 HD21 LEU 2 6.998 2.212 0.970 21 HD22 LEU 2 HD22 LEU 2 5.428 1.330 1.097 22 HD23 LEU 2 HD23 LEU 2 6.961 0.496 1.521 23 H SER 3 HN SER 3 2.982 4.086 -1.261 24 HA SER 3 HA SER 3 2.840 4.624 -4.070 25 HB2 SER 3 HB1 SER 3 0.776 4.658 -2.579 26 HB3 SER 3 HB2 SER 3 1.466 6.071 -1.710 27 HG SER 3 HG SER 3 1.358 7.223 -3.629 28 H GLY 4 HN GLY 4 4.071 6.008 -1.011 29 HA2 GLY 4 HA1 GLY 4 4.707 8.535 -2.104 30 HA3 GLY 4 HA2 GLY 4 5.160 7.836 -0.505 31 H ILE 5 HN ILE 5 6.537 5.508 -1.674 32 HA ILE 5 HA ILE 5 9.064 6.739 -1.991 33 HB ILE 5 HB ILE 5 8.331 3.803 -2.341 34 HG12 ILE 5 HG11 ILE 5 7.549 4.511 -0.131 35 HG13 ILE 5 HG12 ILE 5 9.018 3.505 0.011 36 HG21 ILE 5 HG21 ILE 5 10.560 4.339 -3.282 37 HG22 ILE 5 HG22 ILE 5 11.015 5.243 -1.792 38 HG23 ILE 5 HG23 ILE 5 10.760 3.459 -1.732 39 HD11 ILE 5 HD11 ILE 5 8.920 6.586 0.297 40 HD12 ILE 5 HD12 ILE 5 9.093 5.384 1.621 41 HD13 ILE 5 HD13 ILE 5 10.410 5.574 0.410 42 H VAL 6 HN VAL 6 6.777 4.990 -4.146 43 HA VAL 6 HA VAL 6 8.448 5.115 -6.403 44 HB VAL 6 HB VAL 6 5.420 4.703 -6.201 45 HG11 VAL 6 HG11 VAL 6 5.727 3.488 -8.409 46 HG12 VAL 6 HG12 VAL 6 6.092 5.240 -8.554 47 HG13 VAL 6 HG13 VAL 6 7.441 4.044 -8.461 48 HG21 VAL 6 HG21 VAL 6 6.697 3.045 -4.817 49 HG22 VAL 6 HG22 VAL 6 6.007 2.266 -6.276 50 HG23 VAL 6 HG23 VAL 6 7.764 2.679 -6.226 51 H GLY 7 HN GLY 7 6.262 7.213 -4.895 52 HA2 GLY 7 HA1 GLY 7 5.795 9.021 -7.068 53 HA3 GLY 7 HA2 GLY 7 5.434 9.250 -5.313 54 H MET 8 HN MET 8 8.247 8.676 -4.526 55 HA MET 8 HA MET 8 9.346 11.269 -4.807 56 HB2 MET 8 HB1 MET 8 9.524 9.797 -2.741 57 HB3 MET 8 HB2 MET 8 10.594 8.699 -3.653 58 HG2 MET 8 HG1 MET 8 12.238 10.584 -3.972 59 HG3 MET 8 HG2 MET 8 11.151 11.670 -3.051 60 HE1 MET 8 HE1 MET 8 14.234 11.143 -2.583 61 HE2 MET 8 HE2 MET 8 13.222 12.319 -1.675 62 HE3 MET 8 HE3 MET 8 14.288 11.176 -0.787 63 H LEU 9 HN LEU 9 10.034 7.982 -6.065 64 HA LEU 9 HA LEU 9 12.318 8.661 -7.552 65 HB2 LEU 9 HB1 LEU 9 10.213 6.478 -8.087 66 HB3 LEU 9 HB2 LEU 9 11.805 6.595 -8.898 67 HG LEU 9 HG LEU 9 11.267 5.997 -5.942 68 HD11 LEU 9 HD11 LEU 9 10.861 4.125 -7.537 69 HD12 LEU 9 HD12 LEU 9 12.525 4.333 -8.208 70 HD13 LEU 9 HD13 LEU 9 12.300 3.797 -6.498 71 HD21 LEU 9 HD21 LEU 9 13.721 5.669 -5.661 72 HD22 LEU 9 HD22 LEU 9 14.009 6.322 -7.311 73 HD23 LEU 9 HD23 LEU 9 13.326 7.384 -6.020 74 H GLY 10 HN GLY 10 8.823 8.710 -8.319 75 HA2 GLY 10 HA1 GLY 10 9.100 9.423 -11.026 76 HA3 GLY 10 HA2 GLY 10 7.654 9.554 -9.960 77 H LYS 11 HN LYS 11 9.290 11.297 -8.044 78 HA LYS 11 HA LYS 11 8.644 13.789 -9.109 79 HB2 LYS 11 HB1 LYS 11 9.060 12.711 -6.605 80 HB3 LYS 11 HB2 LYS 11 10.574 13.629 -6.773 81 HG2 LYS 11 HG1 LYS 11 7.712 14.686 -7.161 82 HG3 LYS 11 HG2 LYS 11 8.647 14.827 -5.627 83 HD2 LYS 11 HD1 LYS 11 10.377 16.198 -6.761 84 HD3 LYS 11 HD2 LYS 11 9.457 16.106 -8.308 85 HE2 LYS 11 HE1 LYS 11 7.513 17.295 -7.243 86 HE3 LYS 11 HE2 LYS 11 8.448 17.430 -5.697 87 HZ1 LYS 11 HZ1 LYS 11 8.552 19.414 -7.072 88 HZ2 LYS 11 HZ2 LYS 11 10.088 18.730 -6.842 89 HZ3 LYS 11 HZ3 LYS 11 9.288 18.541 -8.328 90 H LEU 12 HN LEU 12 11.830 12.042 -8.615 91 HA LEU 12 HA LEU 12 13.320 14.248 -9.561 92 HB2 LEU 12 HB1 LEU 12 13.855 11.383 -8.664 93 HB3 LEU 12 HB2 LEU 12 15.147 12.281 -9.524 94 HG LEU 12 HG LEU 12 15.346 12.270 -7.073 95 HD11 LEU 12 HD11 LEU 12 15.057 15.092 -8.299 96 HD12 LEU 12 HD12 LEU 12 16.057 14.643 -6.869 97 HD13 LEU 12 HD13 LEU 12 16.471 13.989 -8.497 98 HD21 LEU 12 HD21 LEU 12 12.956 14.204 -6.953 99 HD22 LEU 12 HD22 LEU 12 12.997 12.508 -6.336 100 HD23 LEU 12 HD23 LEU 12 14.060 13.759 -5.604 101 H PHE 13 HN PHE 13 13.303 10.823 -10.714 102 HA PHE 13 HA PHE 13 13.929 11.860 -13.359 103 HB2 PHE 13 HB1 PHE 13 14.684 9.638 -13.967 104 HB3 PHE 13 HB2 PHE 13 15.446 10.189 -12.432 105 HD1 PHE 13 HD2 PHE 13 12.878 7.900 -13.891 106 HD2 PHE 13 HD1 PHE 13 15.136 8.967 -10.389 107 HE1 PHE 13 HE2 PHE 13 12.242 5.763 -12.829 108 HE2 PHE 13 HE1 PHE 13 14.529 6.818 -9.350 109 HZ PHE 13 HZ PHE 13 13.081 5.209 -10.559 110 HN1 NH2 14 HN1 NH2 14 11.090 10.763 -11.729 111 HN2 NH2 14 HN2 NH2 14 10.144 10.439 -13.150 Start of MODEL 19 1 H1 PHE 1 HT1 PHE 1 0.108 0.405 0.008 2 H2 PHE 1 HT2 PHE 1 0.094 0.401 -1.689 3 H3 PHE 1 HT3 PHE 1 -0.271 -1.020 -0.836 4 HA PHE 1 HA PHE 1 1.911 -1.116 0.049 5 HB2 PHE 1 HB1 PHE 1 1.301 -2.200 -2.206 6 HB3 PHE 1 HB2 PHE 1 1.976 -0.755 -3.036 7 HD1 PHE 1 HD1 PHE 1 3.185 -2.947 -0.135 8 HD2 PHE 1 HD2 PHE 1 3.957 -1.387 -4.073 9 HE1 PHE 1 HE1 PHE 1 5.407 -4.011 -0.126 10 HE2 PHE 1 HE2 PHE 1 6.180 -2.463 -4.057 11 HZ PHE 1 HZ PHE 1 6.913 -3.774 -2.082 12 H LEU 2 HN LEU 2 3.900 0.155 -2.180 13 HA LEU 2 HA LEU 2 4.555 2.444 -0.519 14 HB2 LEU 2 HB1 LEU 2 5.998 1.206 -2.932 15 HB3 LEU 2 HB2 LEU 2 6.640 2.491 -1.852 16 HG LEU 2 HG LEU 2 5.953 -0.398 -1.032 17 HD11 LEU 2 HD11 LEU 2 7.902 -0.285 -2.565 18 HD12 LEU 2 HD12 LEU 2 8.699 0.924 -1.489 19 HD13 LEU 2 HD13 LEU 2 8.402 -0.755 -0.898 20 HD21 LEU 2 HD21 LEU 2 7.318 1.835 0.606 21 HD22 LEU 2 HD22 LEU 2 5.691 1.119 0.916 22 HD23 LEU 2 HD23 LEU 2 7.166 0.108 1.096 23 H SER 3 HN SER 3 3.195 4.138 -0.995 24 HA SER 3 HA SER 3 2.739 4.832 -3.741 25 HB2 SER 3 HB1 SER 3 0.856 4.928 -2.044 26 HB3 SER 3 HB2 SER 3 1.754 6.206 -1.152 27 HG SER 3 HG SER 3 1.546 7.520 -2.952 28 H GLY 4 HN GLY 4 4.294 6.047 -0.744 29 HA2 GLY 4 HA1 GLY 4 5.038 8.530 -1.808 30 HA3 GLY 4 HA2 GLY 4 5.615 7.726 -0.300 31 H ILE 5 HN ILE 5 6.713 5.376 -1.679 32 HA ILE 5 HA ILE 5 9.271 6.455 -2.189 33 HB ILE 5 HB ILE 5 8.274 3.615 -2.671 34 HG12 ILE 5 HG11 ILE 5 7.806 4.211 -0.341 35 HG13 ILE 5 HG12 ILE 5 9.179 3.073 -0.449 36 HG21 ILE 5 HG21 ILE 5 11.114 4.799 -2.355 37 HG22 ILE 5 HG22 ILE 5 10.720 3.039 -2.358 38 HG23 ILE 5 HG23 ILE 5 10.418 4.028 -3.826 39 HD11 ILE 5 HD11 ILE 5 9.624 4.788 1.273 40 HD12 ILE 5 HD12 ILE 5 10.799 4.975 -0.075 41 HD13 ILE 5 HD13 ILE 5 9.409 6.114 0.079 42 H VAL 6 HN VAL 6 6.703 4.990 -4.238 43 HA VAL 6 HA VAL 6 8.230 5.055 -6.589 44 HB VAL 6 HB VAL 6 5.197 4.825 -6.228 45 HG11 VAL 6 HG11 VAL 6 5.327 3.577 -8.433 46 HG12 VAL 6 HG12 VAL 6 5.807 5.298 -8.609 47 HG13 VAL 6 HG13 VAL 6 7.071 4.011 -8.562 48 HG21 VAL 6 HG21 VAL 6 7.399 2.651 -6.298 49 HG22 VAL 6 HG22 VAL 6 6.391 3.104 -4.870 50 HG23 VAL 6 HG23 VAL 6 5.620 2.351 -6.299 51 H GLY 7 HN GLY 7 6.146 7.210 -4.997 52 HA2 GLY 7 HA1 GLY 7 5.606 9.002 -7.152 53 HA3 GLY 7 HA2 GLY 7 5.365 9.279 -5.383 54 H MET 8 HN MET 8 8.099 8.817 -4.596 55 HA MET 8 HA MET 8 9.183 11.371 -5.107 56 HB2 MET 8 HB1 MET 8 9.343 10.067 -2.927 57 HB3 MET 8 HB2 MET 8 10.427 8.897 -3.725 58 HG2 MET 8 HG1 MET 8 12.110 10.712 -4.119 59 HG3 MET 8 HG2 MET 8 10.991 11.914 -3.401 60 HE1 MET 8 HE1 MET 8 13.884 11.760 -0.826 61 HE2 MET 8 HE2 MET 8 14.013 11.527 -2.602 62 HE3 MET 8 HE3 MET 8 12.880 12.754 -1.937 63 H LEU 9 HN LEU 9 9.890 8.021 -6.120 64 HA LEU 9 HA LEU 9 12.075 8.802 -7.779 65 HB2 LEU 9 HB1 LEU 9 10.476 6.192 -7.559 66 HB3 LEU 9 HB2 LEU 9 11.946 6.378 -8.580 67 HG LEU 9 HG LEU 9 11.893 6.746 -5.527 68 HD11 LEU 9 HD11 LEU 9 12.995 4.521 -5.410 69 HD12 LEU 9 HD12 LEU 9 11.355 4.404 -6.154 70 HD13 LEU 9 HD13 LEU 9 12.825 4.330 -7.198 71 HD21 LEU 9 HD21 LEU 9 13.752 8.018 -6.582 72 HD22 LEU 9 HD22 LEU 9 14.386 6.579 -5.709 73 HD23 LEU 9 HD23 LEU 9 14.254 6.553 -7.508 74 H GLY 10 HN GLY 10 9.004 9.659 -8.095 75 HA2 GLY 10 HA1 GLY 10 8.829 9.217 -10.998 76 HA3 GLY 10 HA2 GLY 10 7.536 9.766 -9.861 77 H LYS 11 HN LYS 11 8.939 11.657 -8.357 78 HA LYS 11 HA LYS 11 8.820 13.865 -10.098 79 HB2 LYS 11 HB1 LYS 11 9.491 15.189 -8.028 80 HB3 LYS 11 HB2 LYS 11 7.959 14.205 -7.912 81 HG2 LYS 11 HG1 LYS 11 9.061 12.524 -6.660 82 HG3 LYS 11 HG2 LYS 11 10.576 13.478 -6.548 83 HD2 LYS 11 HD1 LYS 11 7.809 14.367 -5.527 84 HD3 LYS 11 HD2 LYS 11 9.117 13.647 -4.524 85 HE2 LYS 11 HE1 LYS 11 10.626 15.591 -5.062 86 HE3 LYS 11 HE2 LYS 11 9.298 16.349 -6.033 87 HZ1 LYS 11 HZ1 LYS 11 7.941 16.366 -4.041 88 HZ2 LYS 11 HZ2 LYS 11 9.207 15.687 -3.137 89 HZ3 LYS 11 HZ3 LYS 11 9.386 17.231 -3.821 90 H LEU 12 HN LEU 12 11.423 12.874 -7.918 91 HA LEU 12 HA LEU 12 13.419 14.429 -9.122 92 HB2 LEU 12 HB1 LEU 12 13.490 12.036 -7.192 93 HB3 LEU 12 HB2 LEU 12 14.979 12.904 -7.663 94 HG LEU 12 HG LEU 12 12.555 14.192 -6.269 95 HD11 LEU 12 HD11 LEU 12 15.254 13.301 -5.078 96 HD12 LEU 12 HD12 LEU 12 13.937 14.174 -4.207 97 HD13 LEU 12 HD13 LEU 12 13.659 12.500 -4.819 98 HD21 LEU 12 HD21 LEU 12 13.846 15.880 -7.559 99 HD22 LEU 12 HD22 LEU 12 14.115 16.095 -5.796 100 HD23 LEU 12 HD23 LEU 12 15.383 15.308 -6.806 101 H PHE 13 HN PHE 13 12.987 10.844 -9.098 102 HA PHE 13 HA PHE 13 15.168 10.549 -10.930 103 HB2 PHE 13 HB1 PHE 13 14.797 8.888 -9.122 104 HB3 PHE 13 HB2 PHE 13 13.186 8.489 -9.806 105 HD1 PHE 13 HD2 PHE 13 16.779 8.765 -11.015 106 HD2 PHE 13 HD1 PHE 13 13.101 6.536 -11.039 107 HE1 PHE 13 HE2 PHE 13 17.836 7.033 -12.427 108 HE2 PHE 13 HE1 PHE 13 14.164 4.801 -12.444 109 HZ PHE 13 HZ PHE 13 16.532 5.047 -13.144 110 HN1 NH2 14 HN1 NH2 14 11.652 9.552 -11.183 111 HN2 NH2 14 HN2 NH2 14 11.540 9.865 -12.885 Start of MODEL 20 1 H1 PHE 1 HT1 PHE 1 -0.582 -0.470 -0.086 2 H2 PHE 1 HT2 PHE 1 -0.299 0.875 -1.087 3 H3 PHE 1 HT3 PHE 1 -0.074 -0.692 -1.693 4 HA PHE 1 HA PHE 1 1.485 0.604 0.433 5 HB2 PHE 1 HB1 PHE 1 1.164 -1.922 0.728 6 HB3 PHE 1 HB2 PHE 1 1.889 -2.170 -0.901 7 HD1 PHE 1 HD2 PHE 1 2.615 -0.467 2.411 8 HD2 PHE 1 HD1 PHE 1 4.197 -2.584 -0.982 9 HE1 PHE 1 HE2 PHE 1 4.863 -0.445 3.442 10 HE2 PHE 1 HE1 PHE 1 6.444 -2.557 0.052 11 HZ PHE 1 HZ PHE 1 6.782 -1.485 2.263 12 H LEU 2 HN LEU 2 3.745 1.041 -0.184 13 HA LEU 2 HA LEU 2 5.301 1.868 -1.380 14 HB2 LEU 2 HB1 LEU 2 5.144 -0.507 -2.419 15 HB3 LEU 2 HB2 LEU 2 4.371 0.284 -3.821 16 HG LEU 2 HG LEU 2 6.498 1.800 -3.911 17 HD11 LEU 2 HD11 LEU 2 7.383 1.280 -1.625 18 HD12 LEU 2 HD12 LEU 2 7.632 -0.437 -2.111 19 HD13 LEU 2 HD13 LEU 2 8.575 0.874 -2.913 20 HD21 LEU 2 HD21 LEU 2 6.028 0.000 -5.558 21 HD22 LEU 2 HD22 LEU 2 7.790 0.094 -5.187 22 HD23 LEU 2 HD23 LEU 2 6.786 -1.221 -4.466 23 H SER 3 HN SER 3 3.460 3.698 -1.049 24 HA SER 3 HA SER 3 2.608 4.748 -3.571 25 HB2 SER 3 HB1 SER 3 1.024 4.653 -1.608 26 HB3 SER 3 HB2 SER 3 2.100 5.780 -0.713 27 HG SER 3 HG SER 3 0.539 6.211 -3.032 28 H GLY 4 HN GLY 4 4.409 5.929 -0.665 29 HA2 GLY 4 HA1 GLY 4 5.010 8.394 -1.816 30 HA3 GLY 4 HA2 GLY 4 5.704 7.646 -0.329 31 H ILE 5 HN ILE 5 6.748 5.340 -1.887 32 HA ILE 5 HA ILE 5 9.272 6.455 -2.501 33 HB ILE 5 HB ILE 5 8.222 3.608 -2.786 34 HG12 ILE 5 HG11 ILE 5 9.757 5.141 -0.593 35 HG13 ILE 5 HG12 ILE 5 8.117 4.423 -0.468 36 HG21 ILE 5 HG21 ILE 5 10.662 2.985 -2.903 37 HG22 ILE 5 HG22 ILE 5 10.197 4.007 -4.289 38 HG23 ILE 5 HG23 ILE 5 11.107 4.733 -2.911 39 HD11 ILE 5 HD11 ILE 5 9.712 3.022 0.748 40 HD12 ILE 5 HD12 ILE 5 9.147 2.112 -0.697 41 HD13 ILE 5 HD13 ILE 5 10.779 2.876 -0.689 42 H VAL 6 HN VAL 6 6.497 5.210 -4.419 43 HA VAL 6 HA VAL 6 7.851 5.395 -6.882 44 HB VAL 6 HB VAL 6 4.862 5.227 -6.250 45 HG11 VAL 6 HG11 VAL 6 4.693 4.304 -8.612 46 HG12 VAL 6 HG12 VAL 6 5.187 6.029 -8.593 47 HG13 VAL 6 HG13 VAL 6 6.418 4.743 -8.890 48 HG21 VAL 6 HG21 VAL 6 6.954 3.045 -6.921 49 HG22 VAL 6 HG22 VAL 6 6.162 3.310 -5.322 50 HG23 VAL 6 HG23 VAL 6 5.180 2.783 -6.726 51 H GLY 7 HN GLY 7 6.038 7.479 -4.907 52 HA2 GLY 7 HA1 GLY 7 5.475 9.531 -6.817 53 HA3 GLY 7 HA2 GLY 7 5.412 9.642 -5.014 54 H MET 8 HN MET 8 8.076 8.953 -4.418 55 HA MET 8 HA MET 8 9.369 11.422 -4.776 56 HB2 MET 8 HB1 MET 8 9.598 9.990 -2.740 57 HB3 MET 8 HB2 MET 8 10.400 8.718 -3.714 58 HG2 MET 8 HG1 MET 8 12.292 10.303 -4.200 59 HG3 MET 8 HG2 MET 8 11.455 11.580 -3.264 60 HE1 MET 8 HE1 MET 8 14.586 10.762 -1.130 61 HE2 MET 8 HE2 MET 8 14.433 10.708 -2.921 62 HE3 MET 8 HE3 MET 8 13.609 12.004 -1.986 63 H LEU 9 HN LEU 9 10.115 8.072 -5.976 64 HA LEU 9 HA LEU 9 12.220 9.055 -7.609 65 HB2 LEU 9 HB1 LEU 9 10.958 6.270 -7.406 66 HB3 LEU 9 HB2 LEU 9 12.492 6.652 -8.262 67 HG LEU 9 HG LEU 9 11.991 6.945 -5.238 68 HD11 LEU 9 HD11 LEU 9 13.502 4.988 -5.010 69 HD12 LEU 9 HD12 LEU 9 12.050 4.577 -5.997 70 HD13 LEU 9 HD13 LEU 9 13.637 4.862 -6.807 71 HD21 LEU 9 HD21 LEU 9 14.465 7.295 -5.061 72 HD22 LEU 9 HD22 LEU 9 14.589 7.342 -6.860 73 HD23 LEU 9 HD23 LEU 9 13.670 8.621 -5.977 74 H GLY 10 HN GLY 10 9.065 9.499 -8.075 75 HA2 GLY 10 HA1 GLY 10 9.035 8.843 -10.935 76 HA3 GLY 10 HA2 GLY 10 7.690 9.445 -9.888 77 H LYS 11 HN LYS 11 8.906 11.541 -8.555 78 HA LYS 11 HA LYS 11 8.827 13.550 -10.548 79 HB2 LYS 11 HB1 LYS 11 9.285 13.605 -7.513 80 HB3 LYS 11 HB2 LYS 11 9.195 15.088 -8.534 81 HG2 LYS 11 HG1 LYS 11 6.873 14.588 -9.167 82 HG3 LYS 11 HG2 LYS 11 6.946 12.994 -8.344 83 HD2 LYS 11 HD1 LYS 11 5.714 14.528 -6.941 84 HD3 LYS 11 HD2 LYS 11 7.271 14.106 -6.141 85 HE2 LYS 11 HE1 LYS 11 8.233 16.339 -6.855 86 HE3 LYS 11 HE2 LYS 11 6.665 16.740 -7.670 87 HZ1 LYS 11 HZ1 LYS 11 5.582 16.555 -5.530 88 HZ2 LYS 11 HZ2 LYS 11 7.054 16.179 -4.775 89 HZ3 LYS 11 HZ3 LYS 11 6.832 17.705 -5.489 90 H LEU 12 HN LEU 12 11.272 12.530 -8.074 91 HA LEU 12 HA LEU 12 13.136 14.437 -8.981 92 HB2 LEU 12 HB1 LEU 12 13.510 12.048 -7.084 93 HB3 LEU 12 HB2 LEU 12 14.653 13.418 -7.276 94 HG LEU 12 HG LEU 12 11.776 13.563 -6.186 95 HD11 LEU 12 HD11 LEU 12 12.846 14.001 -3.997 96 HD12 LEU 12 HD12 LEU 12 13.407 12.424 -4.672 97 HD13 LEU 12 HD13 LEU 12 14.484 13.868 -4.742 98 HD21 LEU 12 HD21 LEU 12 12.333 15.922 -5.530 99 HD22 LEU 12 HD22 LEU 12 13.887 15.802 -6.434 100 HD23 LEU 12 HD23 LEU 12 12.314 15.709 -7.314 101 H PHE 13 HN PHE 13 12.918 10.840 -9.228 102 HA PHE 13 HA PHE 13 15.391 10.787 -10.756 103 HB2 PHE 13 HB1 PHE 13 15.093 9.107 -8.934 104 HB3 PHE 13 HB2 PHE 13 13.562 8.550 -9.688 105 HD1 PHE 13 HD1 PHE 13 17.128 9.211 -10.853 106 HD2 PHE 13 HD2 PHE 13 13.775 6.519 -10.759 107 HE1 PHE 13 HE1 PHE 13 18.411 7.563 -12.176 108 HE2 PHE 13 HE2 PHE 13 15.067 4.867 -12.067 109 HZ PHE 13 HZ PHE 13 17.386 5.389 -12.787 110 HN1 NH2 14 HN1 NH2 14 11.858 9.834 -12.768 111 HN2 NH2 14 HN2 NH2 14 11.981 9.515 -11.073