*HEADER ANTIMICROBIAL PROTEIN 17-DEC-09 SMS20113 *TITLE 1H, 13C ASSIGNMENTS AND NMR STRUCTURE OF TEMPORIN-SHF *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TEMPORIN-SHF; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 36-43; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: AMIDATED PHE RESIDUE AT THE C-TERMINUS(L- *COMPND 7 PHENYLALANINAMIDE PHE_NH2) *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: RANA SAHARICA; *SOURCE 4 ORGANISM_COMMON: SAHARA FROG; *SOURCE 5 ORGANISM_TAXID: 70019; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING A SOLID-PHASE FASTMOC CHEMISTRY *SOURCE 7 PROCEDURE *KEYWDS ANTIMICROBIAL PROTEIN, HYDROPHOBIC SEQUENCE *EXPDTA SOLUTION NMR *NUMMDL 25 *AUTHOR O.LEQUIN, N.GOASDOUE, F.ABBASSI, C.PIESSE, T.FOULON, P.NICOLAS, *AUTHOR 2 A.LADRAM assign (resid 1 and name HA ) (resid 2 and name HN ) 2.8 1.0 0.0 assign (resid 2 and name HN ) (resid 2 and name HA ) 3.8 2.0 0.0 assign (resid 2 and name HN ) (resid 3 and name HN ) 5.0 3.2 0.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 2.8 1.0 0.0 assign (resid 2 and name HA ) (resid 5 and name HN ) 5.5 3.7 0.0 assign (resid 3 and name HN ) (resid 3 and name HA ) 3.3 1.5 0.0 assign (resid 3 and name HN ) (resid 3 and name HD* ) 5.0 3.2 0.0 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.3 1.5 0.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 3.8 2.0 0.0 assign (resid 3 and name HB1 ) (resid 4 and name HN ) 3.8 2.0 0.0 assign (resid 3 and name HB2 ) (resid 4 and name HN ) 4.5 2.7 0.0 assign (resid 3 and name HB1 ) (resid 4 and name HD1* ) 5.0 3.2 0.0 assign (resid 3 and name HB2 ) (resid 4 and name HD2* ) 6.0 4.2 0.0 assign (resid 3 and name HN ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 3 and name HA ) (resid 5 and name HN ) 4.5 2.7 0.0 assign (resid 3 and name HB1 ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 3 and name HA ) (resid 6 and name HN ) 4.5 2.7 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 HG* ) 5.0 3.2 0.0 assign (resid 3 and name HD* ) (resid 4 and name HA ) 5.0 3.2 0.0 assign (resid 3 and name HD* ) (resid 4 and name HD1* ) 5.0 3.2 0.0 assign (resid 3 and name HD* ) (resid 4 and name HD2* ) 5.0 3.2 0.0 assign (resid 3 and name HD* ) (resid 7 and name HG2* ) 6.0 4.2 0.0 assign (resid 3 and name HD* ) (resid 7 and name HD1* ) 5.0 3.2 0.0 assign (resid 4 and name HN ) (resid 4 and name HA ) 3.3 1.5 0.0 assign (resid 4 and name HN ) (resid 4 and name HB1 ) 3.3 1.5 0.0 assign (resid 4 and name HN ) (resid 4 and name HD1* ) 5.0 3.2 0.0 assign (resid 4 and name HN ) (resid 4 and name HD2* ) 3.8 2.0 0.0 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.3 1.5 0.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.8 2.0 0.0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 3.8 2.0 0.0 assign (resid 4 and name HD1* ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 4 and name HD2* ) (resid 5 and name HN ) 5.0 3.2 0.0 assign (resid 4 and name HN ) (resid 6 and name HN ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 6 and name HN ) 4.5 2.7 0.0 assign (resid 4 and name HA ) (resid 7 and name HN ) 4.5 2.7 0.0 assign (resid 4 and name HA ) (resid 7 and name HB ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 7 and name HG11 ) 6.0 4.2 0.0 assign (resid 4 and name HA ) (resid 7 and name HG2* ) 6.0 4.2 0.0 assign (resid 4 and name HA ) (resid 7 and name HD1* ) 5.0 3.2 0.0 assign (resid 4 and name HB1 ) (resid 7 and name HD1* ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 4 and name HA ) (resid 8 and name HD* ) 6.0 4.2 0.0 assign (resid 4 and name HA ) (resid 8 and name HE* ) 6.0 4.2 0.0 assign (resid 4 and name HD1* ) (resid 8 and name HD* ) 5.0 3.2 0.0 assign (resid 4 and name HD2* ) (resid 8 and name HD* ) 5.0 3.2 0.0 assign (resid 4 and name HD1* ) (resid 8 and name HE* ) 5.0 3.2 0.0 assign (resid 4 and name HD2* ) (resid 8 and name HE* ) 5.0 3.2 0.0 assign (resid 5 and name HN ) (resid 5 and name HA ) 3.3 1.5 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.3 1.5 0.0 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HB* ) (resid 6 and name HN ) 3.8 2.0 0.0 assign (resid 5 and name HN ) (resid 7 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 7 and name HN ) 4.5 2.7 0.0 assign (resid 5 and name HA ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 5 and name HA ) (resid 8 and name HB1 ) 5.0 3.2 0.0 assign (resid 6 and name HN ) (resid 6 and name HA ) 3.3 1.5 0.0 assign (resid 6 and name HN ) (resid 7 and name HN ) 3.3 1.5 0.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.8 2.0 0.0 assign (resid 6 and name HN ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 7 and name HN ) (resid 7 and name HA ) 3.3 1.5 0.0 assign (resid 7 and name HN ) (resid 7 and name HB ) 2.8 1.0 0.0 assign (resid 7 and name HN ) (resid 7 and name HG11 ) 3.8 2.0 0.0 assign (resid 7 and name HN ) (resid 7 and name HG12 ) 4.5 2.7 0.0 assign (resid 7 and name HN ) (resid 7 and name HG2* ) 4.5 2.7 0.0 assign (resid 7 and name HN ) (resid 7 and name HD1* ) 5.5 3.7 0.0 assign (resid 7 and name HA ) (resid 7 and name HG11 ) 5.0 3.2 0.0 assign (resid 7 and name HA ) (resid 7 and name HG12 ) 4.5 2.7 0.0 assign (resid 7 and name HA ) (resid 7 and name HG2* ) 3.8 2.0 0.0 assign (resid 7 and name HA ) (resid 7 and name HD1* ) 5.0 3.2 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.3 1.5 0.0 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.8 2.0 0.0 assign (resid 7 and name HB ) (resid 8 and name HN ) 3.8 2.0 0.0 assign (resid 7 and name HB ) (resid 8 and name HD* ) 5.0 3.2 0.0 assign (resid 7 and name HB ) (resid 8 and name HE* ) 5.0 3.2 0.0 assign (resid 7 and name HG2* ) (resid 8 and name HN ) 5.0 3.2 0.0 assign (resid 7 and name HG2* ) (resid 8 and name HA ) 5.0 3.2 0.0 assign (resid 7 and name HG2* ) (resid 8 and name HD* ) 5.0 3.2 0.0 assign (resid 7 and name HG2* ) (resid 8 and name HE* ) 5.0 3.2 0.0 assign (resid 7 and name HG2* ) (resid 8 and name HZ ) 5.0 3.2 0.0 assign (resid 7 and name HD1* ) (resid 8 and name HD* ) 6.0 4.2 0.0 assign (resid 7 and name HD1* ) (resid 8 and name HE* ) 5.0 3.2 0.0 assign (resid 8 and name HN ) (resid 8 and name HA ) 3.8 2.0 0.0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 3.8 2.0 0.0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 3.3 1.5 0.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 HT1 PHE 1 0.781 0.393 0.701 2 H2 PHE 1 HT2 PHE 1 -0.343 0.987 -0.423 3 H3 PHE 1 HT3 PHE 1 -0.051 -0.685 -0.320 4 HA PHE 1 HA PHE 1 2.221 -0.333 -1.029 5 HB2 PHE 1 HB1 PHE 1 0.035 0.814 -2.911 6 HB3 PHE 1 HB2 PHE 1 1.685 0.372 -3.470 7 HD1 PHE 1 HD1 PHE 1 2.521 -1.996 -3.141 8 HD2 PHE 1 HD2 PHE 1 -1.622 -0.900 -2.792 9 HE1 PHE 1 HE1 PHE 1 1.865 -4.345 -3.549 10 HE2 PHE 1 HE2 PHE 1 -2.275 -3.250 -3.201 11 HZ PHE 1 HZ PHE 1 -0.534 -4.977 -3.580 12 H PHE 2 HN PHE 2 3.570 1.146 -2.486 13 HA PHE 2 HA PHE 2 3.284 3.982 -1.788 14 HB2 PHE 2 HB1 PHE 2 5.961 2.450 -2.065 15 HB3 PHE 2 HB2 PHE 2 5.761 4.202 -1.666 16 HD1 PHE 2 HD1 PHE 2 4.268 4.724 0.441 17 HD2 PHE 2 HD2 PHE 2 6.185 0.943 -0.286 18 HE1 PHE 2 HE1 PHE 2 4.124 4.184 2.849 19 HE2 PHE 2 HE2 PHE 2 6.040 0.408 2.124 20 HZ PHE 2 HZ PHE 2 5.006 2.024 3.695 21 H PHE 3 HN PHE 3 5.353 4.820 -3.485 22 HA PHE 3 HA PHE 3 4.000 4.705 -5.969 23 HB2 PHE 3 HB1 PHE 3 5.252 6.689 -4.870 24 HB3 PHE 3 HB2 PHE 3 6.790 5.920 -5.284 25 HD1 PHE 3 HD2 PHE 3 3.500 6.694 -7.051 26 HD2 PHE 3 HD1 PHE 3 7.800 6.768 -7.201 27 HE1 PHE 3 HE2 PHE 3 3.408 7.730 -9.290 28 HE2 PHE 3 HE1 PHE 3 7.700 7.814 -9.437 29 HZ PHE 3 HZ PHE 3 5.505 8.297 -10.488 30 H LEU 4 HN LEU 4 7.367 3.995 -4.993 31 HA LEU 4 HA LEU 4 8.026 2.647 -7.386 32 HB2 LEU 4 HB1 LEU 4 9.431 2.902 -4.664 33 HB3 LEU 4 HB2 LEU 4 10.228 2.306 -6.160 34 HG LEU 4 HG LEU 4 8.935 5.097 -5.966 35 HD11 LEU 4 HD11 LEU 4 11.851 4.387 -5.314 36 HD12 LEU 4 HD12 LEU 4 11.145 6.045 -5.465 37 HD13 LEU 4 HD13 LEU 4 10.577 4.946 -4.156 38 HD21 LEU 4 HD21 LEU 4 9.383 4.259 -8.283 39 HD22 LEU 4 HD22 LEU 4 10.440 5.652 -7.855 40 HD23 LEU 4 HD23 LEU 4 11.110 3.979 -7.842 41 H SER 5 HN SER 5 6.220 1.712 -4.745 42 HA SER 5 HA SER 5 7.146 -1.023 -4.537 43 HB2 SER 5 HB1 SER 5 6.034 0.241 -2.613 44 HB3 SER 5 HB2 SER 5 4.499 0.192 -3.555 45 HG SER 5 HG SER 5 6.013 -1.941 -2.460 46 H ARG 6 HN ARG 6 4.549 0.826 -6.211 47 HA ARG 6 HA ARG 6 3.350 -1.531 -7.330 48 HB2 ARG 6 HB1 ARG 6 3.009 1.476 -7.869 49 HB3 ARG 6 HB2 ARG 6 2.086 0.216 -8.755 50 HG2 ARG 6 HG1 ARG 6 1.994 0.729 -5.723 51 HG3 ARG 6 HG2 ARG 6 0.772 1.252 -6.924 52 HD2 ARG 6 HD1 ARG 6 1.452 -1.684 -6.188 53 HD3 ARG 6 HD2 ARG 6 -0.023 -0.746 -5.702 54 HE ARG 6 HE ARG 6 0.169 -0.666 -8.560 55 HH11 ARG 6 HH22 ARG 6 -0.407 -3.053 -5.968 56 HH12 ARG 6 HH21 ARG 6 -1.351 -4.100 -6.974 57 HH21 ARG 6 HH12 ARG 6 -1.108 -2.083 -9.867 58 HH22 ARG 6 HH11 ARG 6 -1.747 -3.549 -9.207 59 H ILE 7 HN ILE 7 5.739 0.931 -8.338 60 HA ILE 7 HA ILE 7 5.665 0.195 -11.080 61 HB ILE 7 HB ILE 7 7.705 1.795 -9.470 62 HG12 ILE 7 HG11 ILE 7 5.517 2.769 -11.407 63 HG13 ILE 7 HG12 ILE 7 5.277 2.680 -9.637 64 HG21 ILE 7 HG21 ILE 7 8.770 0.869 -11.551 65 HG22 ILE 7 HG22 ILE 7 7.369 1.440 -12.533 66 HG23 ILE 7 HG23 ILE 7 8.476 2.620 -11.742 67 HD11 ILE 7 HD11 ILE 7 7.409 4.406 -11.048 68 HD12 ILE 7 HD12 ILE 7 5.890 4.972 -10.268 69 HD13 ILE 7 HD13 ILE 7 7.197 4.247 -9.263 70 H PHE 8 HN PHE 8 8.250 -0.216 -8.542 71 HA PHE 8 HA PHE 8 9.419 -2.321 -10.196 72 HB2 PHE 8 HB1 PHE 8 10.497 -0.887 -7.688 73 HB3 PHE 8 HB2 PHE 8 11.378 -2.144 -8.642 74 HD1 PHE 8 HD2 PHE 8 11.784 -1.706 -11.126 75 HD2 PHE 8 HD1 PHE 8 10.532 1.383 -8.411 76 HE1 PHE 8 HE2 PHE 8 12.557 0.015 -12.726 77 HE2 PHE 8 HE1 PHE 8 11.305 3.103 -10.019 78 HZ PHE 8 HZ PHE 8 12.316 2.422 -12.175 79 HN1 NH2 9 HN1 NH2 9 8.611 -1.787 -6.683 80 HN2 NH2 9 HN2 NH2 9 8.224 -3.451 -6.365 Start of MODEL 2 1 H1 PHE 1 HT1 PHE 1 7.199 6.663 0.844 2 H2 PHE 1 HT2 PHE 1 7.324 4.972 0.971 3 H3 PHE 1 HT3 PHE 1 7.757 5.744 -0.474 4 HA PHE 1 HA PHE 1 5.060 5.539 0.699 5 HB2 PHE 1 HB1 PHE 1 5.994 6.977 -1.890 6 HB3 PHE 1 HB2 PHE 1 4.266 6.698 -1.468 7 HD1 PHE 1 HD1 PHE 1 3.466 7.539 0.868 8 HD2 PHE 1 HD2 PHE 1 6.977 8.988 -1.151 9 HE1 PHE 1 HE1 PHE 1 3.391 9.610 2.218 10 HE2 PHE 1 HE2 PHE 1 6.895 11.059 0.199 11 HZ PHE 1 HZ PHE 1 5.105 11.372 1.888 12 H PHE 2 HN PHE 2 3.532 4.672 -1.208 13 HA PHE 2 HA PHE 2 4.711 2.155 -2.021 14 HB2 PHE 2 HB1 PHE 2 2.297 1.438 -2.394 15 HB3 PHE 2 HB2 PHE 2 2.656 1.934 -0.708 16 HD1 PHE 2 HD2 PHE 2 1.863 4.125 0.174 17 HD2 PHE 2 HD1 PHE 2 0.725 2.731 -3.729 18 HE1 PHE 2 HE2 PHE 2 0.042 5.797 0.105 19 HE2 PHE 2 HE1 PHE 2 -1.090 4.406 -3.798 20 HZ PHE 2 HZ PHE 2 -1.432 5.948 -1.883 21 H PHE 3 HN PHE 3 5.463 4.538 -3.371 22 HA PHE 3 HA PHE 3 3.972 4.757 -5.811 23 HB2 PHE 3 HB1 PHE 3 5.280 6.630 -4.518 24 HB3 PHE 3 HB2 PHE 3 6.776 5.957 -5.205 25 HD1 PHE 3 HD2 PHE 3 3.544 7.626 -5.976 26 HD2 PHE 3 HD1 PHE 3 7.248 6.169 -7.604 27 HE1 PHE 3 HE2 PHE 3 3.117 8.873 -8.074 28 HE2 PHE 3 HE1 PHE 3 6.819 7.415 -9.696 29 HZ PHE 3 HZ PHE 3 4.754 8.770 -9.935 30 H LEU 4 HN LEU 4 7.337 3.937 -4.931 31 HA LEU 4 HA LEU 4 7.929 2.728 -7.441 32 HB2 LEU 4 HB1 LEU 4 9.436 2.939 -4.771 33 HB3 LEU 4 HB2 LEU 4 10.178 2.340 -6.294 34 HG LEU 4 HG LEU 4 8.917 5.140 -6.063 35 HD11 LEU 4 HD11 LEU 4 11.844 4.394 -5.500 36 HD12 LEU 4 HD12 LEU 4 11.161 6.062 -5.625 37 HD13 LEU 4 HD13 LEU 4 10.622 4.967 -4.298 38 HD21 LEU 4 HD21 LEU 4 11.040 3.998 -7.988 39 HD22 LEU 4 HD22 LEU 4 9.305 4.283 -8.391 40 HD23 LEU 4 HD23 LEU 4 10.378 5.675 -7.995 41 H SER 5 HN SER 5 6.259 1.688 -4.698 42 HA SER 5 HA SER 5 7.192 -1.037 -4.649 43 HB2 SER 5 HB1 SER 5 4.603 0.199 -3.530 44 HB3 SER 5 HB2 SER 5 5.212 -1.461 -3.173 45 HG SER 5 HG SER 5 6.917 -0.596 -2.114 46 H ARG 6 HN ARG 6 4.613 0.864 -6.230 47 HA ARG 6 HA ARG 6 3.286 -1.430 -7.326 48 HB2 ARG 6 HB1 ARG 6 3.085 1.587 -7.841 49 HB3 ARG 6 HB2 ARG 6 2.081 0.375 -8.713 50 HG2 ARG 6 HG1 ARG 6 1.068 -0.419 -6.644 51 HG3 ARG 6 HG2 ARG 6 2.081 0.669 -5.646 52 HD2 ARG 6 HD1 ARG 6 0.063 1.641 -7.794 53 HD3 ARG 6 HD2 ARG 6 -0.289 1.526 -6.011 54 HE ARG 6 HE ARG 6 2.082 3.007 -6.161 55 HH11 ARG 6 HH22 ARG 6 -1.239 3.373 -7.400 56 HH12 ARG 6 HH21 ARG 6 -1.239 5.099 -7.258 57 HH21 ARG 6 HH12 ARG 6 2.079 5.315 -6.053 58 HH22 ARG 6 HH11 ARG 6 0.665 6.213 -6.497 59 H ILE 7 HN ILE 7 5.813 0.882 -8.344 60 HA ILE 7 HA ILE 7 5.686 0.116 -11.095 61 HB ILE 7 HB ILE 7 7.761 1.725 -9.536 62 HG12 ILE 7 HG11 ILE 7 5.521 2.662 -11.434 63 HG13 ILE 7 HG12 ILE 7 5.371 2.662 -9.651 64 HG21 ILE 7 HG21 ILE 7 7.367 1.315 -12.585 65 HG22 ILE 7 HG22 ILE 7 8.518 2.477 -11.834 66 HG23 ILE 7 HG23 ILE 7 8.766 0.722 -11.616 67 HD11 ILE 7 HD11 ILE 7 5.974 4.912 -10.420 68 HD12 ILE 7 HD12 ILE 7 7.324 4.217 -9.453 69 HD13 ILE 7 HD13 ILE 7 7.444 4.291 -11.252 70 H PHE 8 HN PHE 8 8.309 -0.212 -8.590 71 HA PHE 8 HA PHE 8 9.429 -2.406 -10.145 72 HB2 PHE 8 HB1 PHE 8 10.522 -0.903 -7.682 73 HB3 PHE 8 HB2 PHE 8 11.393 -2.192 -8.604 74 HD1 PHE 8 HD1 PHE 8 11.740 -1.819 -11.127 75 HD2 PHE 8 HD2 PHE 8 10.631 1.344 -8.436 76 HE1 PHE 8 HE1 PHE 8 12.522 -0.144 -12.773 77 HE2 PHE 8 HE2 PHE 8 11.417 3.018 -10.086 78 HZ PHE 8 HZ PHE 8 12.360 2.277 -12.254 79 HN1 NH2 9 HN1 NH2 9 8.548 -1.718 -6.676 80 HN2 NH2 9 HN2 NH2 9 8.189 -3.373 -6.282 Start of MODEL 3 1 H1 PHE 1 HT1 PHE 1 -2.203 4.574 -0.150 2 H2 PHE 1 HT2 PHE 1 -0.722 4.002 0.460 3 H3 PHE 1 HT3 PHE 1 -0.874 5.625 -0.009 4 HA PHE 1 HA PHE 1 -0.987 3.268 -1.755 5 HB2 PHE 1 HB1 PHE 1 -2.590 5.129 -2.447 6 HB3 PHE 1 HB2 PHE 1 -1.207 6.280 -2.473 7 HD1 PHE 1 HD2 PHE 1 -2.151 2.868 -3.873 8 HD2 PHE 1 HD1 PHE 1 -0.297 6.686 -4.578 9 HE1 PHE 1 HE2 PHE 1 -1.729 2.233 -6.225 10 HE2 PHE 1 HE1 PHE 1 0.109 6.051 -6.931 11 HZ PHE 1 HZ PHE 1 -0.601 3.824 -7.759 12 H PHE 2 HN PHE 2 0.959 2.794 -2.872 13 HA PHE 2 HA PHE 2 3.321 4.207 -1.859 14 HB2 PHE 2 HB1 PHE 2 3.142 1.487 -3.290 15 HB3 PHE 2 HB2 PHE 2 4.593 2.179 -2.465 16 HD1 PHE 2 HD1 PHE 2 3.728 3.059 0.139 17 HD2 PHE 2 HD2 PHE 2 2.409 -0.346 -2.138 18 HE1 PHE 2 HE1 PHE 2 3.082 1.908 2.225 19 HE2 PHE 2 HE2 PHE 2 1.767 -1.492 -0.045 20 HZ PHE 2 HZ PHE 2 2.098 -0.367 2.140 21 H PHE 3 HN PHE 3 5.202 3.901 -3.646 22 HA PHE 3 HA PHE 3 4.082 4.854 -6.199 23 HB2 PHE 3 HB1 PHE 3 5.254 6.553 -4.530 24 HB3 PHE 3 HB2 PHE 3 6.790 5.836 -5.045 25 HD1 PHE 3 HD1 PHE 3 3.737 7.640 -6.178 26 HD2 PHE 3 HD2 PHE 3 7.619 6.196 -7.327 27 HE1 PHE 3 HE1 PHE 3 3.631 8.997 -8.248 28 HE2 PHE 3 HE2 PHE 3 7.513 7.552 -9.392 29 HZ PHE 3 HZ PHE 3 5.520 8.954 -9.858 30 H LEU 4 HN LEU 4 7.301 3.978 -4.877 31 HA LEU 4 HA LEU 4 8.096 2.772 -7.292 32 HB2 LEU 4 HB1 LEU 4 9.344 2.830 -4.485 33 HB3 LEU 4 HB2 LEU 4 10.223 2.320 -5.967 34 HG LEU 4 HG LEU 4 8.959 5.111 -5.641 35 HD11 LEU 4 HD11 LEU 4 11.843 4.304 -4.948 36 HD12 LEU 4 HD12 LEU 4 11.170 5.980 -5.002 37 HD13 LEU 4 HD13 LEU 4 10.545 4.802 -3.793 38 HD21 LEU 4 HD21 LEU 4 9.474 4.435 -7.994 39 HD22 LEU 4 HD22 LEU 4 10.552 5.764 -7.434 40 HD23 LEU 4 HD23 LEU 4 11.177 4.075 -7.518 41 H SER 5 HN SER 5 6.366 1.617 -4.572 42 HA SER 5 HA SER 5 7.307 -1.119 -4.743 43 HB2 SER 5 HB1 SER 5 6.436 -0.081 -2.589 44 HB3 SER 5 HB2 SER 5 4.795 -0.062 -3.336 45 HG SER 5 HG SER 5 5.244 -1.893 -2.018 46 H ARG 6 HN ARG 6 4.817 0.939 -6.189 47 HA ARG 6 HA ARG 6 3.257 -1.236 -7.227 48 HB2 ARG 6 HB1 ARG 6 3.260 1.749 -7.988 49 HB3 ARG 6 HB2 ARG 6 1.997 0.545 -8.417 50 HG2 ARG 6 HG1 ARG 6 2.707 1.542 -5.585 51 HG3 ARG 6 HG2 ARG 6 1.307 2.054 -6.581 52 HD2 ARG 6 HD1 ARG 6 0.383 -0.300 -6.509 53 HD3 ARG 6 HD2 ARG 6 1.796 -0.799 -5.472 54 HE ARG 6 HE ARG 6 0.354 1.546 -4.430 55 HH11 ARG 6 HH22 ARG 6 0.236 -2.018 -4.622 56 HH12 ARG 6 HH21 ARG 6 -0.704 -2.193 -3.179 57 HH21 ARG 6 HH12 ARG 6 -0.888 1.273 -2.497 58 HH22 ARG 6 HH11 ARG 6 -1.339 -0.310 -1.958 59 H ILE 7 HN ILE 7 5.897 0.898 -8.302 60 HA ILE 7 HA ILE 7 5.661 0.174 -11.062 61 HB ILE 7 HB ILE 7 7.822 1.677 -9.508 62 HG12 ILE 7 HG11 ILE 7 5.687 2.785 -11.423 63 HG13 ILE 7 HG12 ILE 7 5.441 2.699 -9.655 64 HG21 ILE 7 HG21 ILE 7 8.603 2.427 -11.801 65 HG22 ILE 7 HG22 ILE 7 8.789 0.664 -11.597 66 HG23 ILE 7 HG23 ILE 7 7.411 1.311 -12.562 67 HD11 ILE 7 HD11 ILE 7 6.208 4.953 -10.263 68 HD12 ILE 7 HD12 ILE 7 7.466 4.128 -9.268 69 HD13 ILE 7 HD13 ILE 7 7.684 4.291 -11.052 70 H PHE 8 HN PHE 8 8.292 -0.264 -8.594 71 HA PHE 8 HA PHE 8 9.442 -2.344 -10.245 72 HB2 PHE 8 HB1 PHE 8 10.454 -1.038 -7.642 73 HB3 PHE 8 HB2 PHE 8 11.377 -2.209 -8.668 74 HD1 PHE 8 HD1 PHE 8 11.728 -1.591 -11.142 75 HD2 PHE 8 HD2 PHE 8 10.510 1.276 -8.180 76 HE1 PHE 8 HE1 PHE 8 12.443 0.252 -12.630 77 HE2 PHE 8 HE2 PHE 8 11.222 3.118 -9.676 78 HZ PHE 8 HZ PHE 8 12.187 2.608 -11.901 79 HN1 NH2 9 HN1 NH2 9 8.043 -3.640 -6.538 80 HN2 NH2 9 HN2 NH2 9 8.367 -1.955 -6.791 Start of MODEL 4 1 H1 PHE 1 HT1 PHE 1 4.650 2.694 2.185 2 H2 PHE 1 HT2 PHE 1 4.822 1.310 1.216 3 H3 PHE 1 HT3 PHE 1 5.748 2.693 0.889 4 HA PHE 1 HA PHE 1 2.830 2.431 0.660 5 HB2 PHE 1 HB1 PHE 1 3.633 4.736 1.445 6 HB3 PHE 1 HB2 PHE 1 4.641 4.852 -0.043 7 HD1 PHE 1 HD2 PHE 1 1.060 4.134 1.010 8 HD2 PHE 1 HD1 PHE 1 3.683 5.981 -1.849 9 HE1 PHE 1 HE2 PHE 1 -0.896 5.036 -0.204 10 HE2 PHE 1 HE1 PHE 1 1.724 6.878 -3.066 11 HZ PHE 1 HZ PHE 1 -0.569 6.409 -2.242 12 H PHE 2 HN PHE 2 2.014 2.500 -1.579 13 HA PHE 2 HA PHE 2 3.864 1.185 -3.407 14 HB2 PHE 2 HB1 PHE 2 0.799 1.501 -3.374 15 HB3 PHE 2 HB2 PHE 2 1.707 0.789 -4.763 16 HD1 PHE 2 HD2 PHE 2 3.006 -1.271 -4.512 17 HD2 PHE 2 HD1 PHE 2 0.558 0.217 -1.308 18 HE1 PHE 2 HE2 PHE 2 3.125 -3.476 -3.400 19 HE2 PHE 2 HE1 PHE 2 0.675 -1.993 -0.197 20 HZ PHE 2 HZ PHE 2 1.960 -3.842 -1.240 21 H PHE 3 HN PHE 3 5.127 3.058 -3.881 22 HA PHE 3 HA PHE 3 3.851 4.558 -6.053 23 HB2 PHE 3 HB1 PHE 3 4.511 5.987 -3.911 24 HB3 PHE 3 HB2 PHE 3 6.206 5.765 -4.443 25 HD1 PHE 3 HD1 PHE 3 6.582 6.303 -7.093 26 HD2 PHE 3 HD2 PHE 3 3.302 7.768 -4.725 27 HE1 PHE 3 HE1 PHE 3 6.234 8.130 -8.705 28 HE2 PHE 3 HE2 PHE 3 2.968 9.609 -6.340 29 HZ PHE 3 HZ PHE 3 4.429 9.793 -8.335 30 H LEU 4 HN LEU 4 7.166 3.963 -4.655 31 HA LEU 4 HA LEU 4 8.244 3.202 -7.163 32 HB2 LEU 4 HB1 LEU 4 9.203 3.058 -4.259 33 HB3 LEU 4 HB2 LEU 4 10.160 2.333 -5.591 34 HG LEU 4 HG LEU 4 10.435 4.485 -6.698 35 HD11 LEU 4 HD11 LEU 4 8.923 5.745 -4.317 36 HD12 LEU 4 HD12 LEU 4 9.911 6.648 -5.526 37 HD13 LEU 4 HD13 LEU 4 8.436 5.777 -6.057 38 HD21 LEU 4 HD21 LEU 4 12.002 5.468 -5.021 39 HD22 LEU 4 HD22 LEU 4 11.187 4.530 -3.710 40 HD23 LEU 4 HD23 LEU 4 12.086 3.664 -5.016 41 H SER 5 HN SER 5 6.734 1.522 -4.400 42 HA SER 5 HA SER 5 7.609 -1.071 -5.226 43 HB2 SER 5 HB1 SER 5 5.383 -0.291 -3.252 44 HB3 SER 5 HB2 SER 5 6.106 -1.933 -3.450 45 HG SER 5 HG SER 5 7.022 -0.799 -1.741 46 H ARG 6 HN ARG 6 5.113 1.078 -6.299 47 HA ARG 6 HA ARG 6 3.294 -0.965 -7.168 48 HB2 ARG 6 HB1 ARG 6 2.633 1.467 -6.615 49 HB3 ARG 6 HB2 ARG 6 3.514 1.970 -8.083 50 HG2 ARG 6 HG1 ARG 6 1.177 1.886 -8.627 51 HG3 ARG 6 HG2 ARG 6 1.946 0.490 -9.452 52 HD2 ARG 6 HD1 ARG 6 1.105 -1.024 -7.578 53 HD3 ARG 6 HD2 ARG 6 0.285 0.392 -6.819 54 HE ARG 6 HE ARG 6 -0.457 -1.046 -9.335 55 HH11 ARG 6 HH22 ARG 6 -1.077 1.841 -7.319 56 HH12 ARG 6 HH21 ARG 6 -2.655 2.102 -7.982 57 HH21 ARG 6 HH12 ARG 6 -2.544 -0.650 -10.195 58 HH22 ARG 6 HH11 ARG 6 -3.487 0.686 -9.629 59 H ILE 7 HN ILE 7 5.955 1.020 -8.471 60 HA ILE 7 HA ILE 7 5.700 0.151 -11.166 61 HB ILE 7 HB ILE 7 7.999 1.515 -9.666 62 HG12 ILE 7 HG11 ILE 7 5.963 2.849 -11.534 63 HG13 ILE 7 HG12 ILE 7 5.695 2.743 -9.768 64 HG21 ILE 7 HG21 ILE 7 8.806 0.407 -11.769 65 HG22 ILE 7 HG22 ILE 7 7.461 1.171 -12.699 66 HG23 ILE 7 HG23 ILE 7 8.769 2.183 -11.984 67 HD11 ILE 7 HD11 ILE 7 7.851 3.936 -9.324 68 HD12 ILE 7 HD12 ILE 7 8.109 4.123 -11.101 69 HD13 ILE 7 HD13 ILE 7 6.702 4.919 -10.303 70 H PHE 8 HN PHE 8 8.166 -0.378 -8.572 71 HA PHE 8 HA PHE 8 9.155 -2.750 -9.961 72 HB2 PHE 8 HB1 PHE 8 10.279 -1.241 -7.514 73 HB3 PHE 8 HB2 PHE 8 11.108 -2.555 -8.440 74 HD1 PHE 8 HD1 PHE 8 11.354 -2.096 -11.045 75 HD2 PHE 8 HD2 PHE 8 10.696 0.977 -8.110 76 HE1 PHE 8 HE1 PHE 8 12.243 -0.402 -12.613 77 HE2 PHE 8 HE2 PHE 8 11.576 2.668 -9.679 78 HZ PHE 8 HZ PHE 8 12.352 1.983 -11.936 79 HN1 NH2 9 HN1 NH2 9 6.816 -3.573 -9.222 80 HN2 NH2 9 HN2 NH2 9 6.778 -4.379 -7.685 Start of MODEL 5 1 H1 PHE 1 HT1 PHE 1 8.074 2.708 0.804 2 H2 PHE 1 HT2 PHE 1 6.517 2.371 1.398 3 H3 PHE 1 HT3 PHE 1 7.199 1.383 0.199 4 HA PHE 1 HA PHE 1 6.369 4.201 -0.068 5 HB2 PHE 1 HB1 PHE 1 7.686 2.322 -2.165 6 HB3 PHE 1 HB2 PHE 1 7.007 3.947 -2.544 7 HD1 PHE 1 HD2 PHE 1 7.912 5.948 -1.092 8 HD2 PHE 1 HD1 PHE 1 9.976 2.219 -1.675 9 HE1 PHE 1 HE2 PHE 1 10.059 7.047 -0.546 10 HE2 PHE 1 HE1 PHE 1 12.120 3.324 -1.132 11 HZ PHE 1 HZ PHE 1 12.165 5.738 -0.564 12 H PHE 2 HN PHE 2 4.725 4.446 -1.904 13 HA PHE 2 HA PHE 2 3.379 1.980 -2.615 14 HB2 PHE 2 HB1 PHE 2 2.160 3.239 -0.595 15 HB3 PHE 2 HB2 PHE 2 1.702 4.461 -1.829 16 HD1 PHE 2 HD2 PHE 2 1.701 0.748 -1.132 17 HD2 PHE 2 HD1 PHE 2 -0.282 4.022 -3.087 18 HE1 PHE 2 HE2 PHE 2 -0.189 -0.740 -1.708 19 HE2 PHE 2 HE1 PHE 2 -2.172 2.531 -3.664 20 HZ PHE 2 HZ PHE 2 -2.132 0.150 -2.969 21 H PHE 3 HN PHE 3 5.377 3.564 -3.810 22 HA PHE 3 HA PHE 3 3.945 4.593 -6.158 23 HB2 PHE 3 HB1 PHE 3 4.969 6.485 -4.647 24 HB3 PHE 3 HB2 PHE 3 6.578 5.836 -5.035 25 HD1 PHE 3 HD2 PHE 3 3.392 7.092 -6.596 26 HD2 PHE 3 HD1 PHE 3 7.612 6.454 -7.111 27 HE1 PHE 3 HE2 PHE 3 3.327 8.349 -8.726 28 HE2 PHE 3 HE1 PHE 3 7.544 7.710 -9.237 29 HZ PHE 3 HZ PHE 3 5.401 8.660 -10.051 30 H LEU 4 HN LEU 4 7.265 3.994 -4.944 31 HA LEU 4 HA LEU 4 8.149 2.746 -7.316 32 HB2 LEU 4 HB1 LEU 4 9.318 2.958 -4.481 33 HB3 LEU 4 HB2 LEU 4 10.255 2.406 -5.912 34 HG LEU 4 HG LEU 4 8.885 5.160 -5.815 35 HD11 LEU 4 HD11 LEU 4 10.299 5.058 -3.835 36 HD12 LEU 4 HD12 LEU 4 11.715 4.511 -4.819 37 HD13 LEU 4 HD13 LEU 4 11.012 6.159 -5.067 38 HD21 LEU 4 HD21 LEU 4 9.612 4.364 -8.072 39 HD22 LEU 4 HD22 LEU 4 10.589 5.770 -7.517 40 HD23 LEU 4 HD23 LEU 4 11.284 4.109 -7.445 41 H SER 5 HN SER 5 6.395 1.674 -4.582 42 HA SER 5 HA SER 5 7.254 -1.067 -4.596 43 HB2 SER 5 HB1 SER 5 6.338 0.099 -2.545 44 HB3 SER 5 HB2 SER 5 4.751 0.272 -3.376 45 HG SER 5 HG SER 5 4.948 -1.527 -1.940 46 H ARG 6 HN ARG 6 4.915 0.980 -6.294 47 HA ARG 6 HA ARG 6 3.346 -1.267 -7.228 48 HB2 ARG 6 HB1 ARG 6 3.197 1.696 -8.015 49 HB3 ARG 6 HB2 ARG 6 1.972 0.430 -8.364 50 HG2 ARG 6 HG1 ARG 6 2.714 1.564 -5.582 51 HG3 ARG 6 HG2 ARG 6 1.296 1.984 -6.582 52 HD2 ARG 6 HD1 ARG 6 0.441 0.504 -4.931 53 HD3 ARG 6 HD2 ARG 6 0.570 -0.513 -6.431 54 HE ARG 6 HE ARG 6 3.020 -0.711 -4.914 55 HH11 ARG 6 HH22 ARG 6 -0.375 -1.778 -4.775 56 HH12 ARG 6 HH21 ARG 6 -0.005 -3.251 -3.941 57 HH21 ARG 6 HH12 ARG 6 3.483 -2.646 -3.771 58 HH22 ARG 6 HH11 ARG 6 2.209 -3.745 -3.360 59 H ILE 7 HN ILE 7 5.863 0.990 -8.353 60 HA ILE 7 HA ILE 7 5.669 0.226 -11.093 61 HB ILE 7 HB ILE 7 7.817 1.734 -9.526 62 HG12 ILE 7 HG11 ILE 7 5.733 2.842 -11.498 63 HG13 ILE 7 HG12 ILE 7 5.428 2.754 -9.740 64 HG21 ILE 7 HG21 ILE 7 7.457 1.341 -12.582 65 HG22 ILE 7 HG22 ILE 7 8.632 2.469 -11.813 66 HG23 ILE 7 HG23 ILE 7 8.821 0.707 -11.587 67 HD11 ILE 7 HD11 ILE 7 7.445 4.175 -9.283 68 HD12 ILE 7 HD12 ILE 7 7.724 4.338 -11.058 69 HD13 ILE 7 HD13 ILE 7 6.227 5.007 -10.316 70 H PHE 8 HN PHE 8 8.277 -0.222 -8.600 71 HA PHE 8 HA PHE 8 9.344 -2.419 -10.174 72 HB2 PHE 8 HB1 PHE 8 10.440 -1.083 -7.617 73 HB3 PHE 8 HB2 PHE 8 11.297 -2.300 -8.644 74 HD1 PHE 8 HD2 PHE 8 11.613 -1.700 -11.148 75 HD2 PHE 8 HD1 PHE 8 10.616 1.211 -8.146 76 HE1 PHE 8 HE2 PHE 8 12.402 0.110 -12.639 77 HE2 PHE 8 HE1 PHE 8 11.403 3.019 -9.642 78 HZ PHE 8 HZ PHE 8 12.294 2.472 -11.889 79 HN1 NH2 9 HN1 NH2 9 8.467 -1.806 -6.693 80 HN2 NH2 9 HN2 NH2 9 7.987 -3.443 -6.362 Start of MODEL 6 1 H1 PHE 1 HT1 PHE 1 5.780 2.200 1.300 2 H2 PHE 1 HT2 PHE 1 6.438 1.270 0.044 3 H3 PHE 1 HT3 PHE 1 7.401 2.422 0.839 4 HA PHE 1 HA PHE 1 5.981 4.184 0.024 5 HB2 PHE 1 HB1 PHE 1 7.087 2.303 -2.189 6 HB3 PHE 1 HB2 PHE 1 6.643 4.025 -2.468 7 HD1 PHE 1 HD2 PHE 1 7.724 5.759 -0.762 8 HD2 PHE 1 HD1 PHE 1 9.353 1.908 -1.768 9 HE1 PHE 1 HE2 PHE 1 9.980 6.544 -0.121 10 HE2 PHE 1 HE1 PHE 1 11.608 2.698 -1.131 11 HZ PHE 1 HZ PHE 1 11.926 5.017 -0.307 12 H PHE 2 HN PHE 2 4.551 4.769 -1.956 13 HA PHE 2 HA PHE 2 2.692 2.660 -2.696 14 HB2 PHE 2 HB1 PHE 2 0.751 4.342 -2.572 15 HB3 PHE 2 HB2 PHE 2 1.379 3.805 -0.981 16 HD1 PHE 2 HD2 PHE 2 2.729 5.296 0.435 17 HD2 PHE 2 HD1 PHE 2 1.032 6.683 -3.264 18 HE1 PHE 2 HE2 PHE 2 3.104 7.638 1.139 19 HE2 PHE 2 HE1 PHE 2 1.396 9.020 -2.551 20 HZ PHE 2 HZ PHE 2 2.442 9.504 -0.355 21 H PHE 3 HN PHE 3 5.073 3.686 -3.816 22 HA PHE 3 HA PHE 3 4.044 4.674 -6.364 23 HB2 PHE 3 HB1 PHE 3 6.055 6.110 -4.541 24 HB3 PHE 3 HB2 PHE 3 6.451 6.051 -6.303 25 HD1 PHE 3 HD2 PHE 3 4.776 6.715 -7.982 26 HD2 PHE 3 HD1 PHE 3 4.379 7.705 -3.822 27 HE1 PHE 3 HE2 PHE 3 3.193 8.547 -8.567 28 HE2 PHE 3 HE1 PHE 3 2.815 9.540 -4.405 29 HZ PHE 3 HZ PHE 3 2.214 9.953 -6.774 30 H LEU 4 HN LEU 4 7.272 4.065 -4.831 31 HA LEU 4 HA LEU 4 8.130 2.872 -7.202 32 HB2 LEU 4 HB1 LEU 4 9.459 2.765 -4.423 33 HB3 LEU 4 HB2 LEU 4 10.228 2.309 -5.976 34 HG LEU 4 HG LEU 4 11.127 4.362 -5.513 35 HD11 LEU 4 HD11 LEU 4 10.413 5.930 -7.249 36 HD12 LEU 4 HD12 LEU 4 10.264 4.244 -7.868 37 HD13 LEU 4 HD13 LEU 4 8.792 5.158 -7.364 38 HD21 LEU 4 HD21 LEU 4 10.030 6.409 -4.760 39 HD22 LEU 4 HD22 LEU 4 8.416 5.618 -4.783 40 HD23 LEU 4 HD23 LEU 4 9.681 5.052 -3.628 41 H SER 5 HN SER 5 6.485 1.546 -4.443 42 HA SER 5 HA SER 5 7.363 -1.149 -4.733 43 HB2 SER 5 HB1 SER 5 5.370 -1.614 -3.200 44 HB3 SER 5 HB2 SER 5 6.541 -0.408 -2.557 45 HG SER 5 HG SER 5 4.367 0.249 -2.352 46 H ARG 6 HN ARG 6 4.889 0.905 -6.200 47 HA ARG 6 HA ARG 6 3.332 -1.287 -7.220 48 HB2 ARG 6 HB1 ARG 6 3.250 1.719 -7.877 49 HB3 ARG 6 HB2 ARG 6 2.022 0.496 -8.356 50 HG2 ARG 6 HG1 ARG 6 1.498 0.092 -5.926 51 HG3 ARG 6 HG2 ARG 6 2.753 1.287 -5.461 52 HD2 ARG 6 HD1 ARG 6 0.561 2.369 -5.315 53 HD3 ARG 6 HD2 ARG 6 1.492 3.099 -6.698 54 HE ARG 6 HE ARG 6 -0.118 0.882 -7.648 55 HH11 ARG 6 HH22 ARG 6 -0.442 4.224 -6.462 56 HH12 ARG 6 HH21 ARG 6 -1.933 4.517 -7.298 57 HH21 ARG 6 HH12 ARG 6 -2.097 1.307 -8.782 58 HH22 ARG 6 HH11 ARG 6 -2.868 2.850 -8.637 59 H ILE 7 HN ILE 7 5.885 0.942 -8.302 60 HA ILE 7 HA ILE 7 5.673 0.283 -11.068 61 HB ILE 7 HB ILE 7 7.837 1.710 -9.445 62 HG12 ILE 7 HG11 ILE 7 5.741 2.902 -11.360 63 HG13 ILE 7 HG12 ILE 7 5.470 2.768 -9.599 64 HG21 ILE 7 HG21 ILE 7 7.471 1.448 -12.514 65 HG22 ILE 7 HG22 ILE 7 8.660 2.527 -11.698 66 HG23 ILE 7 HG23 ILE 7 8.828 0.755 -11.546 67 HD11 ILE 7 HD11 ILE 7 6.273 5.027 -10.111 68 HD12 ILE 7 HD12 ILE 7 7.525 4.152 -9.155 69 HD13 ILE 7 HD13 ILE 7 7.738 4.378 -10.932 70 H PHE 8 HN PHE 8 8.194 -0.351 -8.520 71 HA PHE 8 HA PHE 8 9.332 -2.411 -10.242 72 HB2 PHE 8 HB1 PHE 8 10.365 -1.207 -7.596 73 HB3 PHE 8 HB2 PHE 8 11.261 -2.356 -8.666 74 HD1 PHE 8 HD1 PHE 8 11.520 -1.599 -11.180 75 HD2 PHE 8 HD2 PHE 8 10.658 1.093 -7.942 76 HE1 PHE 8 HE1 PHE 8 12.344 0.300 -12.535 77 HE2 PHE 8 HE2 PHE 8 11.485 2.989 -9.297 78 HZ PHE 8 HZ PHE 8 12.326 2.597 -11.598 79 HN1 NH2 9 HN1 NH2 9 8.079 -5.150 -8.403 80 HN2 NH2 9 HN2 NH2 9 8.606 -4.495 -9.921 Start of MODEL 7 1 H1 PHE 1 HT1 PHE 1 -3.468 4.647 -3.879 2 H2 PHE 1 HT2 PHE 1 -2.509 5.285 -2.627 3 H3 PHE 1 HT3 PHE 1 -2.220 5.744 -4.234 4 HA PHE 1 HA PHE 1 -1.883 3.031 -3.116 5 HB2 PHE 1 HB1 PHE 1 -1.141 4.137 -5.914 6 HB3 PHE 1 HB2 PHE 1 -0.789 2.465 -5.342 7 HD1 PHE 1 HD1 PHE 1 -2.998 1.259 -4.248 8 HD2 PHE 1 HD2 PHE 1 -2.980 4.254 -7.336 9 HE1 PHE 1 HE1 PHE 1 -5.196 0.457 -5.042 10 HE2 PHE 1 HE2 PHE 1 -5.178 3.446 -8.125 11 HZ PHE 1 HZ PHE 1 -6.292 1.548 -6.980 12 H PHE 2 HN PHE 2 0.695 2.620 -4.173 13 HA PHE 2 HA PHE 2 2.292 4.570 -2.636 14 HB2 PHE 2 HB1 PHE 2 3.127 1.719 -3.451 15 HB3 PHE 2 HB2 PHE 2 4.005 2.835 -2.341 16 HD1 PHE 2 HD2 PHE 2 1.738 3.795 -0.568 17 HD2 PHE 2 HD1 PHE 2 2.699 -0.112 -2.105 18 HE1 PHE 2 HE2 PHE 2 0.579 2.754 1.337 19 HE2 PHE 2 HE1 PHE 2 1.546 -1.144 -0.182 20 HZ PHE 2 HZ PHE 2 0.473 0.285 1.538 21 H PHE 3 HN PHE 3 4.729 4.318 -3.682 22 HA PHE 3 HA PHE 3 4.370 4.978 -6.529 23 HB2 PHE 3 HB1 PHE 3 6.336 5.933 -4.367 24 HB3 PHE 3 HB2 PHE 3 6.794 6.014 -6.116 25 HD1 PHE 3 HD1 PHE 3 5.554 7.253 -7.708 26 HD2 PHE 3 HD2 PHE 3 4.566 7.440 -3.539 27 HE1 PHE 3 HE1 PHE 3 4.227 9.329 -8.115 28 HE2 PHE 3 HE2 PHE 3 3.240 9.500 -3.936 29 HZ PHE 3 HZ PHE 3 3.070 10.444 -6.225 30 H LEU 4 HN LEU 4 7.399 4.062 -4.858 31 HA LEU 4 HA LEU 4 8.117 2.778 -7.199 32 HB2 LEU 4 HB1 LEU 4 9.539 2.628 -4.469 33 HB3 LEU 4 HB2 LEU 4 10.234 2.145 -6.046 34 HG LEU 4 HG LEU 4 11.232 4.151 -5.648 35 HD11 LEU 4 HD11 LEU 4 8.824 5.073 -7.338 36 HD12 LEU 4 HD12 LEU 4 10.480 5.775 -7.316 37 HD13 LEU 4 HD13 LEU 4 10.222 4.105 -7.945 38 HD21 LEU 4 HD21 LEU 4 10.278 6.229 -4.794 39 HD22 LEU 4 HD22 LEU 4 8.632 5.514 -4.734 40 HD23 LEU 4 HD23 LEU 4 9.930 4.869 -3.664 41 H SER 5 HN SER 5 6.432 1.537 -4.471 42 HA SER 5 HA SER 5 7.339 -1.167 -4.638 43 HB2 SER 5 HB1 SER 5 6.376 -0.065 -2.545 44 HB3 SER 5 HB2 SER 5 4.764 -0.059 -3.344 45 HG SER 5 HG SER 5 4.912 -2.326 -3.437 46 H ARG 6 HN ARG 6 4.884 0.832 -6.225 47 HA ARG 6 HA ARG 6 3.391 -1.436 -7.227 48 HB2 ARG 6 HB1 ARG 6 3.166 1.561 -7.888 49 HB3 ARG 6 HB2 ARG 6 1.982 0.285 -8.339 50 HG2 ARG 6 HG1 ARG 6 2.701 1.194 -5.485 51 HG3 ARG 6 HG2 ARG 6 1.258 1.707 -6.418 52 HD2 ARG 6 HD1 ARG 6 0.348 -0.590 -6.417 53 HD3 ARG 6 HD2 ARG 6 1.822 -1.221 -5.558 54 HE ARG 6 HE ARG 6 1.135 0.659 -3.790 55 HH11 ARG 6 HH22 ARG 6 -0.987 -1.684 -5.444 56 HH12 ARG 6 HH21 ARG 6 -2.115 -1.766 -4.134 57 HH21 ARG 6 HH12 ARG 6 -0.383 0.521 -2.067 58 HH22 ARG 6 HH11 ARG 6 -1.770 -0.502 -2.207 59 H ILE 7 HN ILE 7 5.801 0.969 -8.283 60 HA ILE 7 HA ILE 7 5.647 0.345 -11.041 61 HB ILE 7 HB ILE 7 7.791 1.763 -9.387 62 HG12 ILE 7 HG11 ILE 7 5.629 2.951 -11.232 63 HG13 ILE 7 HG12 ILE 7 5.419 2.789 -9.462 64 HG21 ILE 7 HG21 ILE 7 7.396 1.594 -12.459 65 HG22 ILE 7 HG22 ILE 7 8.574 2.668 -11.620 66 HG23 ILE 7 HG23 ILE 7 8.777 0.895 -11.530 67 HD11 ILE 7 HD11 ILE 7 7.458 4.213 -9.071 68 HD12 ILE 7 HD12 ILE 7 7.601 4.470 -10.851 69 HD13 ILE 7 HD13 ILE 7 6.153 5.071 -9.970 70 H PHE 8 HN PHE 8 8.250 -0.271 -8.577 71 HA PHE 8 HA PHE 8 9.313 -2.368 -10.301 72 HB2 PHE 8 HB1 PHE 8 10.442 -1.166 -7.693 73 HB3 PHE 8 HB2 PHE 8 11.283 -2.338 -8.783 74 HD1 PHE 8 HD1 PHE 8 11.469 -1.597 -11.311 75 HD2 PHE 8 HD2 PHE 8 10.761 1.120 -8.056 76 HE1 PHE 8 HE1 PHE 8 12.276 0.283 -12.702 77 HE2 PHE 8 HE2 PHE 8 11.577 2.997 -9.448 78 HZ PHE 8 HZ PHE 8 12.329 2.583 -11.773 79 HN1 NH2 9 HN1 NH2 9 8.494 -1.922 -6.781 80 HN2 NH2 9 HN2 NH2 9 8.012 -3.569 -6.521 Start of MODEL 8 1 H1 PHE 1 HT1 PHE 1 0.654 6.241 -0.001 2 H2 PHE 1 HT2 PHE 1 1.107 7.382 -1.172 3 H3 PHE 1 HT3 PHE 1 -0.519 7.251 -0.704 4 HA PHE 1 HA PHE 1 -0.610 5.017 -1.581 5 HB2 PHE 1 HB1 PHE 1 0.364 7.145 -3.620 6 HB3 PHE 1 HB2 PHE 1 -0.508 5.634 -4.067 7 HD1 PHE 1 HD1 PHE 1 -2.802 5.218 -2.818 8 HD2 PHE 1 HD2 PHE 1 -0.939 9.069 -3.273 9 HE1 PHE 1 HE1 PHE 1 -4.987 6.319 -2.464 10 HE2 PHE 1 HE2 PHE 1 -3.128 10.165 -2.921 11 HZ PHE 1 HZ PHE 1 -5.155 8.794 -2.515 12 H PHE 2 HN PHE 2 0.367 3.524 -3.327 13 HA PHE 2 HA PHE 2 3.143 3.061 -2.627 14 HB2 PHE 2 HB1 PHE 2 1.210 1.468 -4.436 15 HB3 PHE 2 HB2 PHE 2 2.888 0.960 -4.000 16 HD1 PHE 2 HD1 PHE 2 3.441 0.809 -1.463 17 HD2 PHE 2 HD2 PHE 2 -0.566 0.838 -3.022 18 HE1 PHE 2 HE1 PHE 2 2.618 -0.221 0.630 19 HE2 PHE 2 HE2 PHE 2 -1.387 -0.192 -0.928 20 HZ PHE 2 HZ PHE 2 0.203 -0.725 0.901 21 H PHE 3 HN PHE 3 4.745 3.936 -3.783 22 HA PHE 3 HA PHE 3 4.218 4.742 -6.566 23 HB2 PHE 3 HB1 PHE 3 5.939 5.918 -4.319 24 HB3 PHE 3 HB2 PHE 3 6.550 6.050 -6.016 25 HD1 PHE 3 HD2 PHE 3 5.275 7.045 -7.765 26 HD2 PHE 3 HD1 PHE 3 3.956 7.244 -3.688 27 HE1 PHE 3 HE2 PHE 3 3.741 8.927 -8.352 28 HE2 PHE 3 HE1 PHE 3 2.423 9.110 -4.265 29 HZ PHE 3 HZ PHE 3 2.315 9.949 -6.598 30 H LEU 4 HN LEU 4 7.298 4.054 -4.813 31 HA LEU 4 HA LEU 4 8.242 2.862 -7.149 32 HB2 LEU 4 HB1 LEU 4 9.433 2.721 -4.312 33 HB3 LEU 4 HB2 LEU 4 10.269 2.227 -5.819 34 HG LEU 4 HG LEU 4 11.194 4.267 -5.289 35 HD11 LEU 4 HD11 LEU 4 9.044 5.057 -7.357 36 HD12 LEU 4 HD12 LEU 4 10.663 5.807 -7.118 37 HD13 LEU 4 HD13 LEU 4 10.538 4.107 -7.702 38 HD21 LEU 4 HD21 LEU 4 9.573 5.032 -3.558 39 HD22 LEU 4 HD22 LEU 4 10.106 6.350 -4.669 40 HD23 LEU 4 HD23 LEU 4 8.473 5.629 -4.859 41 H SER 5 HN SER 5 6.534 1.538 -4.396 42 HA SER 5 HA SER 5 7.396 -1.162 -4.743 43 HB2 SER 5 HB1 SER 5 4.916 -0.044 -3.292 44 HB3 SER 5 HB2 SER 5 5.568 -1.724 -3.144 45 HG SER 5 HG SER 5 6.273 -0.435 -1.462 46 H ARG 6 HN ARG 6 4.905 0.914 -6.150 47 HA ARG 6 HA ARG 6 3.340 -1.270 -7.170 48 HB2 ARG 6 HB1 ARG 6 2.265 0.887 -6.549 49 HB3 ARG 6 HB2 ARG 6 3.309 1.754 -7.711 50 HG2 ARG 6 HG1 ARG 6 1.103 1.594 -8.598 51 HG3 ARG 6 HG2 ARG 6 2.157 0.582 -9.625 52 HD2 ARG 6 HD1 ARG 6 0.351 -0.553 -7.363 53 HD3 ARG 6 HD2 ARG 6 -0.195 -0.343 -9.085 54 HE ARG 6 HE ARG 6 2.262 -1.788 -9.153 55 HH11 ARG 6 HH22 ARG 6 -1.077 -2.258 -7.997 56 HH12 ARG 6 HH21 ARG 6 -1.043 -3.979 -8.201 57 HH21 ARG 6 HH12 ARG 6 2.292 -4.076 -9.392 58 HH22 ARG 6 HH11 ARG 6 0.896 -5.023 -8.999 59 H ILE 7 HN ILE 7 5.796 1.069 -8.311 60 HA ILE 7 HA ILE 7 5.668 0.375 -11.038 61 HB ILE 7 HB ILE 7 7.804 1.775 -9.362 62 HG12 ILE 7 HG11 ILE 7 5.830 3.005 -11.373 63 HG13 ILE 7 HG12 ILE 7 5.426 2.830 -9.641 64 HG21 ILE 7 HG21 ILE 7 8.698 2.612 -11.582 65 HG22 ILE 7 HG22 ILE 7 8.884 0.840 -11.422 66 HG23 ILE 7 HG23 ILE 7 7.555 1.516 -12.441 67 HD11 ILE 7 HD11 ILE 7 7.810 4.446 -10.755 68 HD12 ILE 7 HD12 ILE 7 6.287 5.098 -10.047 69 HD13 ILE 7 HD13 ILE 7 7.446 4.189 -9.007 70 H PHE 8 HN PHE 8 8.219 -0.312 -8.524 71 HA PHE 8 HA PHE 8 9.293 -2.383 -10.266 72 HB2 PHE 8 HB1 PHE 8 10.333 -1.259 -7.586 73 HB3 PHE 8 HB2 PHE 8 11.207 -2.419 -8.663 74 HD1 PHE 8 HD2 PHE 8 11.519 -1.632 -11.158 75 HD2 PHE 8 HD1 PHE 8 10.699 1.039 -7.892 76 HE1 PHE 8 HE2 PHE 8 12.425 0.258 -12.474 77 HE2 PHE 8 HE1 PHE 8 11.607 2.926 -9.209 78 HZ PHE 8 HZ PHE 8 12.466 2.541 -11.503 79 HN1 NH2 9 HN1 NH2 9 7.904 -5.105 -8.497 80 HN2 NH2 9 HN2 NH2 9 8.429 -4.424 -10.006 Start of MODEL 9 1 H1 PHE 1 HT1 PHE 1 3.311 4.426 1.480 2 H2 PHE 1 HT2 PHE 1 3.719 5.859 0.670 3 H3 PHE 1 HT3 PHE 1 2.351 5.817 1.678 4 HA PHE 1 HA PHE 1 1.317 4.221 0.239 5 HB2 PHE 1 HB1 PHE 1 1.015 6.774 -0.051 6 HB3 PHE 1 HB2 PHE 1 2.273 6.721 -1.337 7 HD1 PHE 1 HD1 PHE 1 -1.011 5.130 -0.318 8 HD2 PHE 1 HD2 PHE 1 1.553 6.339 -3.552 9 HE1 PHE 1 HE1 PHE 1 -2.762 4.501 -1.944 10 HE2 PHE 1 HE2 PHE 1 -0.198 5.704 -5.176 11 HZ PHE 1 HZ PHE 1 -2.358 4.781 -4.376 12 H PHE 2 HN PHE 2 1.271 3.189 -1.975 13 HA PHE 2 HA PHE 2 3.881 2.150 -2.631 14 HB2 PHE 2 HB1 PHE 2 2.497 0.706 -4.315 15 HB3 PHE 2 HB2 PHE 2 2.377 0.380 -2.559 16 HD1 PHE 2 HD2 PHE 2 0.393 0.884 -1.279 17 HD2 PHE 2 HD1 PHE 2 0.514 1.668 -5.504 18 HE1 PHE 2 HE2 PHE 2 -2.071 1.098 -1.315 19 HE2 PHE 2 HE1 PHE 2 -1.946 1.892 -5.530 20 HZ PHE 2 HZ PHE 2 -3.243 1.601 -3.441 21 H PHE 3 HN PHE 3 5.134 3.468 -3.808 22 HA PHE 3 HA PHE 3 3.978 4.558 -6.284 23 HB2 PHE 3 HB1 PHE 3 4.633 6.322 -4.505 24 HB3 PHE 3 HB2 PHE 3 6.338 5.818 -4.719 25 HD1 PHE 3 HD1 PHE 3 3.283 7.021 -6.560 26 HD2 PHE 3 HD2 PHE 3 7.571 6.740 -6.578 27 HE1 PHE 3 HE1 PHE 3 3.373 8.474 -8.559 28 HE2 PHE 3 HE2 PHE 3 7.660 8.182 -8.580 29 HZ PHE 3 HZ PHE 3 5.561 9.053 -9.578 30 H LEU 4 HN LEU 4 7.285 3.990 -4.854 31 HA LEU 4 HA LEU 4 8.184 2.808 -7.284 32 HB2 LEU 4 HB1 LEU 4 9.511 2.782 -4.504 33 HB3 LEU 4 HB2 LEU 4 10.266 2.261 -6.043 34 HG LEU 4 HG LEU 4 11.208 4.312 -5.658 35 HD11 LEU 4 HD11 LEU 4 10.336 4.142 -7.998 36 HD12 LEU 4 HD12 LEU 4 8.867 5.070 -7.517 37 HD13 LEU 4 HD13 LEU 4 10.488 5.845 -7.430 38 HD21 LEU 4 HD21 LEU 4 8.514 5.595 -4.912 39 HD22 LEU 4 HD22 LEU 4 9.814 5.078 -3.776 40 HD23 LEU 4 HD23 LEU 4 10.122 6.401 -4.962 41 H SER 5 HN SER 5 6.465 1.653 -4.519 42 HA SER 5 HA SER 5 7.336 -1.079 -4.722 43 HB2 SER 5 HB1 SER 5 6.519 -0.023 -2.565 44 HB3 SER 5 HB2 SER 5 4.875 0.093 -3.288 45 HG SER 5 HG SER 5 5.235 -1.769 -1.984 46 H ARG 6 HN ARG 6 4.872 1.018 -6.172 47 HA ARG 6 HA ARG 6 3.285 -1.145 -7.175 48 HB2 ARG 6 HB1 ARG 6 2.330 1.123 -6.605 49 HB3 ARG 6 HB2 ARG 6 3.318 1.848 -7.906 50 HG2 ARG 6 HG1 ARG 6 1.004 1.579 -8.635 51 HG3 ARG 6 HG2 ARG 6 2.067 0.520 -9.616 52 HD2 ARG 6 HD1 ARG 6 1.350 -1.477 -8.250 53 HD3 ARG 6 HD2 ARG 6 0.287 -0.421 -7.244 54 HE ARG 6 HE ARG 6 -0.123 -1.286 -10.078 55 HH11 ARG 6 HH22 ARG 6 -1.213 0.902 -7.479 56 HH12 ARG 6 HH21 ARG 6 -2.779 1.146 -8.176 57 HH21 ARG 6 HH12 ARG 6 -2.208 -0.933 -10.978 58 HH22 ARG 6 HH11 ARG 6 -3.349 0.093 -10.173 59 H ILE 7 HN ILE 7 5.846 1.068 -8.361 60 HA ILE 7 HA ILE 7 5.674 0.242 -11.067 61 HB ILE 7 HB ILE 7 7.857 1.710 -9.514 62 HG12 ILE 7 HG11 ILE 7 5.856 2.878 -11.532 63 HG13 ILE 7 HG12 ILE 7 5.475 2.776 -9.789 64 HG21 ILE 7 HG21 ILE 7 8.694 2.402 -11.810 65 HG22 ILE 7 HG22 ILE 7 8.848 0.638 -11.563 66 HG23 ILE 7 HG23 ILE 7 7.497 1.289 -12.565 67 HD11 ILE 7 HD11 ILE 7 7.861 4.312 -11.000 68 HD12 ILE 7 HD12 ILE 7 6.365 5.011 -10.281 69 HD13 ILE 7 HD13 ILE 7 7.531 4.121 -9.237 70 H PHE 8 HN PHE 8 8.319 -0.239 -8.610 71 HA PHE 8 HA PHE 8 9.314 -2.457 -10.192 72 HB2 PHE 8 HB1 PHE 8 10.450 -1.203 -7.611 73 HB3 PHE 8 HB2 PHE 8 11.279 -2.402 -8.682 74 HD1 PHE 8 HD1 PHE 8 11.552 -1.707 -11.192 75 HD2 PHE 8 HD2 PHE 8 10.726 1.084 -8.028 76 HE1 PHE 8 HE1 PHE 8 12.403 0.144 -12.599 77 HE2 PHE 8 HE2 PHE 8 11.580 2.932 -9.433 78 HZ PHE 8 HZ PHE 8 12.415 2.466 -11.723 79 HN1 NH2 9 HN1 NH2 9 7.990 -3.505 -6.374 80 HN2 NH2 9 HN2 NH2 9 8.498 -1.872 -6.689 Start of MODEL 10 1 H1 PHE 1 HT1 PHE 1 8.198 3.158 0.929 2 H2 PHE 1 HT2 PHE 1 6.665 2.674 1.480 3 H3 PHE 1 HT3 PHE 1 7.513 1.707 0.375 4 HA PHE 1 HA PHE 1 6.421 4.406 -0.116 5 HB2 PHE 1 HB1 PHE 1 7.959 2.479 -2.011 6 HB3 PHE 1 HB2 PHE 1 7.114 3.966 -2.567 7 HD1 PHE 1 HD2 PHE 1 7.774 6.210 -1.516 8 HD2 PHE 1 HD1 PHE 1 10.204 2.669 -1.278 9 HE1 PHE 1 HE2 PHE 1 9.768 7.605 -1.069 10 HE2 PHE 1 HE1 PHE 1 12.194 4.067 -0.831 11 HZ PHE 1 HZ PHE 1 11.981 6.537 -0.727 12 H PHE 2 HN PHE 2 4.704 4.462 -1.772 13 HA PHE 2 HA PHE 2 3.697 1.891 -2.626 14 HB2 PHE 2 HB1 PHE 2 2.262 2.661 -0.591 15 HB3 PHE 2 HB2 PHE 2 1.758 4.072 -1.589 16 HD1 PHE 2 HD1 PHE 2 2.192 0.310 -2.095 17 HD2 PHE 2 HD2 PHE 2 -0.373 3.741 -2.506 18 HE1 PHE 2 HE1 PHE 2 0.433 -1.120 -3.066 19 HE2 PHE 2 HE2 PHE 2 -2.143 2.296 -3.452 20 HZ PHE 2 HZ PHE 2 -1.743 -0.137 -3.735 21 H PHE 3 HN PHE 3 5.475 3.508 -3.838 22 HA PHE 3 HA PHE 3 3.930 4.617 -6.066 23 HB2 PHE 3 HB1 PHE 3 4.993 6.477 -4.533 24 HB3 PHE 3 HB2 PHE 3 6.592 5.854 -5.000 25 HD1 PHE 3 HD2 PHE 3 3.468 7.471 -6.215 26 HD2 PHE 3 HD1 PHE 3 7.430 6.191 -7.285 27 HE1 PHE 3 HE2 PHE 3 3.332 8.787 -8.306 28 HE2 PHE 3 HE1 PHE 3 7.295 7.510 -9.371 29 HZ PHE 3 HZ PHE 3 5.243 8.808 -9.889 30 H LEU 4 HN LEU 4 7.253 3.954 -4.902 31 HA LEU 4 HA LEU 4 8.105 2.775 -7.337 32 HB2 LEU 4 HB1 LEU 4 9.341 2.977 -4.531 33 HB3 LEU 4 HB2 LEU 4 10.247 2.449 -5.991 34 HG LEU 4 HG LEU 4 8.857 5.191 -5.812 35 HD11 LEU 4 HD11 LEU 4 11.001 6.193 -5.132 36 HD12 LEU 4 HD12 LEU 4 10.360 5.058 -3.892 37 HD13 LEU 4 HD13 LEU 4 11.735 4.550 -4.953 38 HD21 LEU 4 HD21 LEU 4 9.501 4.433 -8.109 39 HD22 LEU 4 HD22 LEU 4 10.487 5.840 -7.571 40 HD23 LEU 4 HD23 LEU 4 11.198 4.184 -7.551 41 H SER 5 HN SER 5 6.359 1.651 -4.630 42 HA SER 5 HA SER 5 7.277 -1.076 -4.679 43 HB2 SER 5 HB1 SER 5 6.327 0.055 -2.607 44 HB3 SER 5 HB2 SER 5 4.729 0.140 -3.435 45 HG SER 5 HG SER 5 4.963 -1.665 -2.061 46 H ARG 6 HN ARG 6 4.790 0.968 -6.193 47 HA ARG 6 HA ARG 6 3.248 -1.203 -7.234 48 HB2 ARG 6 HB1 ARG 6 3.303 1.791 -7.940 49 HB3 ARG 6 HB2 ARG 6 2.086 0.608 -8.531 50 HG2 ARG 6 HG1 ARG 6 1.264 0.237 -6.228 51 HG3 ARG 6 HG2 ARG 6 2.553 1.292 -5.558 52 HD2 ARG 6 HD1 ARG 6 0.399 2.543 -5.652 53 HD3 ARG 6 HD2 ARG 6 1.625 3.271 -6.757 54 HE ARG 6 HE ARG 6 0.430 2.487 -8.654 55 HH11 ARG 6 HH22 ARG 6 -1.172 1.324 -5.684 56 HH12 ARG 6 HH21 ARG 6 -2.630 0.873 -6.507 57 HH21 ARG 6 HH12 ARG 6 -1.504 1.851 -9.711 58 HH22 ARG 6 HH11 ARG 6 -2.806 1.154 -8.807 59 H ILE 7 HN ILE 7 5.839 0.992 -8.378 60 HA ILE 7 HA ILE 7 5.666 0.164 -11.098 61 HB ILE 7 HB ILE 7 7.809 1.709 -9.558 62 HG12 ILE 7 HG11 ILE 7 5.710 2.786 -11.531 63 HG13 ILE 7 HG12 ILE 7 5.412 2.715 -9.770 64 HG21 ILE 7 HG21 ILE 7 8.802 0.657 -11.614 65 HG22 ILE 7 HG22 ILE 7 7.427 1.275 -12.606 66 HG23 ILE 7 HG23 ILE 7 8.604 2.416 -11.861 67 HD11 ILE 7 HD11 ILE 7 6.202 4.964 -10.370 68 HD12 ILE 7 HD12 ILE 7 7.428 4.144 -9.335 69 HD13 ILE 7 HD13 ILE 7 7.698 4.291 -11.113 70 H PHE 8 HN PHE 8 8.259 -0.227 -8.581 71 HA PHE 8 HA PHE 8 9.368 -2.421 -10.136 72 HB2 PHE 8 HB1 PHE 8 10.462 -1.030 -7.610 73 HB3 PHE 8 HB2 PHE 8 11.331 -2.242 -8.629 74 HD1 PHE 8 HD1 PHE 8 11.686 -1.667 -11.112 75 HD2 PHE 8 HD2 PHE 8 10.507 1.265 -8.198 76 HE1 PHE 8 HE1 PHE 8 12.425 0.142 -12.629 77 HE2 PHE 8 HE2 PHE 8 11.242 3.072 -9.721 78 HZ PHE 8 HZ PHE 8 12.199 2.514 -11.938 79 HN1 NH2 9 HN1 NH2 9 8.530 -1.772 -6.650 80 HN2 NH2 9 HN2 NH2 9 8.078 -3.411 -6.292 Start of MODEL 11 1 H1 PHE 1 HT1 PHE 1 4.954 3.293 1.350 2 H2 PHE 1 HT2 PHE 1 6.274 3.775 0.402 3 H3 PHE 1 HT3 PHE 1 5.541 4.885 1.460 4 HA PHE 1 HA PHE 1 3.498 4.751 0.187 5 HB2 PHE 1 HB1 PHE 1 6.046 5.514 -1.417 6 HB3 PHE 1 HB2 PHE 1 4.380 5.939 -1.951 7 HD1 PHE 1 HD1 PHE 1 2.896 7.305 -0.414 8 HD2 PHE 1 HD2 PHE 1 7.140 6.936 0.165 9 HE1 PHE 1 HE1 PHE 1 2.886 9.355 0.969 10 HE2 PHE 1 HE2 PHE 1 7.127 8.986 1.551 11 HZ PHE 1 HZ PHE 1 5.000 10.200 1.952 12 H PHE 2 HN PHE 2 2.495 4.256 -1.948 13 HA PHE 2 HA PHE 2 3.481 1.724 -3.059 14 HB2 PHE 2 HB1 PHE 2 1.155 1.730 -1.961 15 HB3 PHE 2 HB2 PHE 2 0.633 2.923 -3.200 16 HD1 PHE 2 HD1 PHE 2 2.601 -0.354 -3.175 17 HD2 PHE 2 HD2 PHE 2 -0.673 1.893 -4.832 18 HE1 PHE 2 HE1 PHE 2 2.054 -2.243 -4.661 19 HE2 PHE 2 HE2 PHE 2 -1.234 -0.017 -6.299 20 HZ PHE 2 HZ PHE 2 0.130 -2.088 -6.219 21 H PHE 3 HN PHE 3 4.993 3.704 -3.789 22 HA PHE 3 HA PHE 3 4.034 4.568 -6.437 23 HB2 PHE 3 HB1 PHE 3 5.697 5.958 -4.306 24 HB3 PHE 3 HB2 PHE 3 6.376 6.054 -5.977 25 HD1 PHE 3 HD2 PHE 3 5.066 6.866 -7.848 26 HD2 PHE 3 HD1 PHE 3 3.660 7.229 -3.804 27 HE1 PHE 3 HE2 PHE 3 3.462 8.626 -8.561 28 HE2 PHE 3 HE1 PHE 3 2.059 8.982 -4.514 29 HZ PHE 3 HZ PHE 3 1.965 9.688 -6.892 30 H LEU 4 HN LEU 4 7.244 3.999 -4.816 31 HA LEU 4 HA LEU 4 8.192 2.854 -7.222 32 HB2 LEU 4 HB1 LEU 4 9.452 2.844 -4.418 33 HB3 LEU 4 HB2 LEU 4 10.257 2.289 -5.920 34 HG LEU 4 HG LEU 4 11.159 4.370 -5.516 35 HD11 LEU 4 HD11 LEU 4 8.955 5.021 -7.572 36 HD12 LEU 4 HD12 LEU 4 10.574 5.789 -7.419 37 HD13 LEU 4 HD13 LEU 4 10.445 4.059 -7.902 38 HD21 LEU 4 HD21 LEU 4 10.050 6.463 -4.985 39 HD22 LEU 4 HD22 LEU 4 8.423 5.710 -5.098 40 HD23 LEU 4 HD23 LEU 4 9.563 5.202 -3.792 41 H SER 5 HN SER 5 6.578 1.549 -4.392 42 HA SER 5 HA SER 5 7.405 -1.154 -4.772 43 HB2 SER 5 HB1 SER 5 4.973 0.018 -3.280 44 HB3 SER 5 HB2 SER 5 5.578 -1.680 -3.137 45 HG SER 5 HG SER 5 6.291 -0.287 -1.482 46 H ARG 6 HN ARG 6 5.004 0.969 -6.197 47 HA ARG 6 HA ARG 6 3.303 -1.138 -7.170 48 HB2 ARG 6 HB1 ARG 6 2.472 1.148 -6.537 49 HB3 ARG 6 HB2 ARG 6 3.459 1.866 -7.845 50 HG2 ARG 6 HG1 ARG 6 2.112 0.623 -9.554 51 HG3 ARG 6 HG2 ARG 6 1.184 -0.169 -8.228 52 HD2 ARG 6 HD1 ARG 6 0.459 2.142 -7.432 53 HD3 ARG 6 HD2 ARG 6 1.255 2.863 -8.895 54 HE ARG 6 HE ARG 6 -0.299 1.026 -10.114 55 HH11 ARG 6 HH22 ARG 6 -1.177 3.175 -7.408 56 HH12 ARG 6 HH21 ARG 6 -2.857 3.229 -7.828 57 HH21 ARG 6 HH12 ARG 6 -2.530 1.137 -10.667 58 HH22 ARG 6 HH11 ARG 6 -3.629 2.060 -9.700 59 H ILE 7 HN ILE 7 5.848 1.077 -8.363 60 HA ILE 7 HA ILE 7 5.666 0.319 -11.081 61 HB ILE 7 HB ILE 7 7.787 1.788 -9.445 62 HG12 ILE 7 HG11 ILE 7 5.799 2.947 -11.486 63 HG13 ILE 7 HG12 ILE 7 5.384 2.791 -9.756 64 HG21 ILE 7 HG21 ILE 7 7.546 1.459 -12.518 65 HG22 ILE 7 HG22 ILE 7 8.677 2.582 -11.677 66 HG23 ILE 7 HG23 ILE 7 8.878 0.816 -11.481 67 HD11 ILE 7 HD11 ILE 7 6.213 5.066 -10.180 68 HD12 ILE 7 HD12 ILE 7 7.379 4.185 -9.122 69 HD13 ILE 7 HD13 ILE 7 7.749 4.428 -10.873 70 H PHE 8 HN PHE 8 8.166 -0.320 -8.509 71 HA PHE 8 HA PHE 8 9.250 -2.461 -10.175 72 HB2 PHE 8 HB1 PHE 8 10.330 -1.223 -7.563 73 HB3 PHE 8 HB2 PHE 8 11.178 -2.435 -8.603 74 HD1 PHE 8 HD2 PHE 8 11.535 -1.765 -11.103 75 HD2 PHE 8 HD1 PHE 8 10.638 1.066 -7.996 76 HE1 PHE 8 HE2 PHE 8 12.430 0.063 -12.508 77 HE2 PHE 8 HE1 PHE 8 11.533 2.892 -9.401 78 HZ PHE 8 HZ PHE 8 12.427 2.396 -11.662 79 HN1 NH2 9 HN1 NH2 9 7.804 -5.049 -8.253 80 HN2 NH2 9 HN2 NH2 9 8.319 -4.459 -9.803 Start of MODEL 12 1 H1 PHE 1 HT1 PHE 1 -0.332 7.351 -1.288 2 H2 PHE 1 HT2 PHE 1 -1.461 6.591 -0.269 3 H3 PHE 1 HT3 PHE 1 0.091 6.983 0.312 4 HA PHE 1 HA PHE 1 -0.044 4.658 -0.123 5 HB2 PHE 1 HB1 PHE 1 -0.716 5.562 -3.017 6 HB3 PHE 1 HB2 PHE 1 -0.301 3.868 -2.583 7 HD1 PHE 1 HD2 PHE 1 -1.667 2.857 -0.532 8 HD2 PHE 1 HD1 PHE 1 -3.013 6.047 -3.085 9 HE1 PHE 1 HE2 PHE 1 -4.012 2.327 0.039 10 HE2 PHE 1 HE1 PHE 1 -5.358 5.512 -2.510 11 HZ PHE 1 HZ PHE 1 -5.862 3.652 -0.947 12 H PHE 2 HN PHE 2 1.566 3.453 -1.898 13 HA PHE 2 HA PHE 2 4.059 4.934 -1.693 14 HB2 PHE 2 HB1 PHE 2 3.482 2.041 -2.617 15 HB3 PHE 2 HB2 PHE 2 5.123 2.750 -2.354 16 HD1 PHE 2 HD2 PHE 2 5.668 3.668 -0.019 17 HD2 PHE 2 HD1 PHE 2 2.353 1.043 -0.798 18 HE1 PHE 2 HE2 PHE 2 5.603 3.036 2.373 19 HE2 PHE 2 HE1 PHE 2 2.291 0.414 1.595 20 HZ PHE 2 HZ PHE 2 3.917 1.408 3.182 21 H PHE 3 HN PHE 3 5.550 4.378 -3.714 22 HA PHE 3 HA PHE 3 4.038 4.731 -6.219 23 HB2 PHE 3 HB1 PHE 3 6.371 6.349 -5.065 24 HB3 PHE 3 HB2 PHE 3 6.451 5.945 -6.825 25 HD1 PHE 3 HD1 PHE 3 4.809 6.650 -8.374 26 HD2 PHE 3 HD2 PHE 3 4.557 7.837 -4.260 27 HE1 PHE 3 HE1 PHE 3 3.146 8.405 -8.982 28 HE2 PHE 3 HE2 PHE 3 2.904 9.589 -4.858 29 HZ PHE 3 HZ PHE 3 2.197 9.871 -7.219 30 H LEU 4 HN LEU 4 7.352 4.075 -4.934 31 HA LEU 4 HA LEU 4 8.017 2.733 -7.253 32 HB2 LEU 4 HB1 LEU 4 9.465 2.625 -4.532 33 HB3 LEU 4 HB2 LEU 4 10.150 2.147 -6.116 34 HG LEU 4 HG LEU 4 11.119 4.178 -5.694 35 HD11 LEU 4 HD11 LEU 4 10.373 5.763 -7.398 36 HD12 LEU 4 HD12 LEU 4 10.145 4.082 -8.007 37 HD13 LEU 4 HD13 LEU 4 8.727 5.040 -7.438 38 HD21 LEU 4 HD21 LEU 4 10.125 6.243 -4.880 39 HD22 LEU 4 HD22 LEU 4 8.481 5.522 -4.862 40 HD23 LEU 4 HD23 LEU 4 9.751 4.892 -3.745 41 H SER 5 HN SER 5 6.348 1.553 -4.477 42 HA SER 5 HA SER 5 7.208 -1.153 -4.592 43 HB2 SER 5 HB1 SER 5 6.218 -0.035 -2.543 44 HB3 SER 5 HB2 SER 5 4.632 0.042 -3.389 45 HG SER 5 HG SER 5 4.943 -1.769 -1.970 46 H ARG 6 HN ARG 6 4.753 0.814 -6.249 47 HA ARG 6 HA ARG 6 3.318 -1.467 -7.282 48 HB2 ARG 6 HB1 ARG 6 3.114 1.531 -7.985 49 HB3 ARG 6 HB2 ARG 6 2.078 0.222 -8.650 50 HG2 ARG 6 HG1 ARG 6 0.732 1.164 -7.039 51 HG3 ARG 6 HG2 ARG 6 1.369 -0.307 -6.232 52 HD2 ARG 6 HD1 ARG 6 3.029 1.197 -4.953 53 HD3 ARG 6 HD2 ARG 6 2.352 2.612 -5.838 54 HE ARG 6 HE ARG 6 0.394 2.500 -4.534 55 HH11 ARG 6 HH22 ARG 6 2.322 -0.450 -3.951 56 HH12 ARG 6 HH21 ARG 6 1.361 -0.963 -2.608 57 HH21 ARG 6 HH12 ARG 6 -0.903 1.750 -2.777 58 HH22 ARG 6 HH11 ARG 6 -0.485 0.297 -1.938 59 H ILE 7 HN ILE 7 5.763 0.921 -8.316 60 HA ILE 7 HA ILE 7 5.654 0.247 -11.062 61 HB ILE 7 HB ILE 7 7.747 1.755 -9.422 62 HG12 ILE 7 HG11 ILE 7 5.538 2.857 -11.261 63 HG13 ILE 7 HG12 ILE 7 5.341 2.698 -9.491 64 HG21 ILE 7 HG21 ILE 7 8.495 2.657 -11.667 65 HG22 ILE 7 HG22 ILE 7 8.745 0.891 -11.563 66 HG23 ILE 7 HG23 ILE 7 7.342 1.543 -12.490 67 HD11 ILE 7 HD11 ILE 7 5.993 5.002 -10.024 68 HD12 ILE 7 HD12 ILE 7 7.317 4.195 -9.105 69 HD13 ILE 7 HD13 ILE 7 7.469 4.438 -10.887 70 H PHE 8 HN PHE 8 8.266 -0.238 -8.582 71 HA PHE 8 HA PHE 8 9.435 -2.291 -10.287 72 HB2 PHE 8 HB1 PHE 8 10.478 -0.985 -7.693 73 HB3 PHE 8 HB2 PHE 8 11.386 -2.158 -8.728 74 HD1 PHE 8 HD2 PHE 8 11.761 -1.528 -11.193 75 HD2 PHE 8 HD1 PHE 8 10.510 1.322 -8.230 76 HE1 PHE 8 HE2 PHE 8 12.514 0.323 -12.654 77 HE2 PHE 8 HE1 PHE 8 11.269 3.172 -9.692 78 HZ PHE 8 HZ PHE 8 12.266 2.675 -11.906 79 HN1 NH2 9 HN1 NH2 9 8.498 -1.868 -6.796 80 HN2 NH2 9 HN2 NH2 9 8.139 -3.546 -6.524 Start of MODEL 13 1 H1 PHE 1 HT1 PHE 1 1.381 8.703 -1.606 2 H2 PHE 1 HT2 PHE 1 -0.254 8.877 -1.172 3 H3 PHE 1 HT3 PHE 1 0.756 7.814 -0.305 4 HA PHE 1 HA PHE 1 -0.655 6.575 -1.748 5 HB2 PHE 1 HB1 PHE 1 0.660 8.260 -4.003 6 HB3 PHE 1 HB2 PHE 1 -0.375 6.819 -4.302 7 HD1 PHE 1 HD2 PHE 1 -2.753 6.813 -3.283 8 HD2 PHE 1 HD1 PHE 1 -0.398 10.369 -3.830 9 HE1 PHE 1 HE2 PHE 1 -4.808 8.190 -3.203 10 HE2 PHE 1 HE1 PHE 1 -2.456 11.742 -3.753 11 HZ PHE 1 HZ PHE 1 -4.663 10.654 -3.439 12 H PHE 2 HN PHE 2 0.196 4.833 -3.436 13 HA PHE 2 HA PHE 2 2.819 3.997 -2.563 14 HB2 PHE 2 HB1 PHE 2 2.298 1.983 -4.154 15 HB3 PHE 2 HB2 PHE 2 1.360 2.145 -2.632 16 HD1 PHE 2 HD2 PHE 2 1.163 2.941 -6.325 17 HD2 PHE 2 HD1 PHE 2 -0.969 2.271 -2.653 18 HE1 PHE 2 HE2 PHE 2 -0.970 2.926 -7.568 19 HE2 PHE 2 HE1 PHE 2 -3.104 2.257 -3.900 20 HZ PHE 2 HZ PHE 2 -3.109 2.585 -6.359 21 H PHE 3 HN PHE 3 4.604 3.695 -3.967 22 HA PHE 3 HA PHE 3 4.392 4.914 -6.616 23 HB2 PHE 3 HB1 PHE 3 6.200 5.872 -4.307 24 HB3 PHE 3 HB2 PHE 3 6.748 6.035 -6.026 25 HD1 PHE 3 HD1 PHE 3 5.377 7.155 -7.679 26 HD2 PHE 3 HD2 PHE 3 4.507 7.418 -3.488 27 HE1 PHE 3 HE1 PHE 3 3.966 9.174 -8.097 28 HE2 PHE 3 HE2 PHE 3 3.100 9.422 -3.895 29 HZ PHE 3 HZ PHE 3 2.826 10.296 -6.201 30 H LEU 4 HN LEU 4 7.356 4.052 -4.810 31 HA LEU 4 HA LEU 4 8.180 2.827 -7.154 32 HB2 LEU 4 HB1 LEU 4 9.523 2.657 -4.386 33 HB3 LEU 4 HB2 LEU 4 10.273 2.224 -5.954 34 HG LEU 4 HG LEU 4 11.205 4.250 -5.490 35 HD11 LEU 4 HD11 LEU 4 10.451 5.888 -7.143 36 HD12 LEU 4 HD12 LEU 4 10.263 4.226 -7.814 37 HD13 LEU 4 HD13 LEU 4 8.818 5.138 -7.230 38 HD21 LEU 4 HD21 LEU 4 10.169 6.284 -4.624 39 HD22 LEU 4 HD22 LEU 4 8.544 5.515 -4.613 40 HD23 LEU 4 HD23 LEU 4 9.840 4.891 -3.528 41 H SER 5 HN SER 5 6.442 1.499 -4.489 42 HA SER 5 HA SER 5 7.408 -1.194 -4.743 43 HB2 SER 5 HB1 SER 5 6.500 -0.199 -2.584 44 HB3 SER 5 HB2 SER 5 4.868 -0.142 -3.342 45 HG SER 5 HG SER 5 5.285 -2.006 -2.052 46 H ARG 6 HN ARG 6 4.800 0.823 -6.073 47 HA ARG 6 HA ARG 6 3.336 -1.359 -7.201 48 HB2 ARG 6 HB1 ARG 6 2.211 0.739 -6.489 49 HB3 ARG 6 HB2 ARG 6 3.231 1.691 -7.613 50 HG2 ARG 6 HG1 ARG 6 0.972 1.433 -8.509 51 HG3 ARG 6 HG2 ARG 6 2.157 0.605 -9.568 52 HD2 ARG 6 HD1 ARG 6 1.467 -1.637 -8.506 53 HD3 ARG 6 HD2 ARG 6 0.253 -0.735 -7.519 54 HE ARG 6 HE ARG 6 -1.089 -0.465 -9.432 55 HH11 ARG 6 HH22 ARG 6 2.133 -1.619 -10.488 56 HH12 ARG 6 HH21 ARG 6 1.601 -1.981 -12.095 57 HH21 ARG 6 HH12 ARG 6 -1.740 -0.937 -11.586 58 HH22 ARG 6 HH11 ARG 6 -0.611 -1.584 -12.725 59 H ILE 7 HN ILE 7 5.817 0.987 -8.237 60 HA ILE 7 HA ILE 7 5.647 0.381 -11.004 61 HB ILE 7 HB ILE 7 7.774 1.788 -9.324 62 HG12 ILE 7 HG11 ILE 7 5.707 2.988 -11.265 63 HG13 ILE 7 HG12 ILE 7 5.388 2.810 -9.515 64 HG21 ILE 7 HG21 ILE 7 7.475 1.579 -12.404 65 HG22 ILE 7 HG22 ILE 7 8.624 2.669 -11.544 66 HG23 ILE 7 HG23 ILE 7 8.827 0.897 -11.421 67 HD11 ILE 7 HD11 ILE 7 7.673 4.481 -10.743 68 HD12 ILE 7 HD12 ILE 7 6.170 5.096 -9.964 69 HD13 ILE 7 HD13 ILE 7 7.399 4.220 -8.979 70 H PHE 8 HN PHE 8 8.220 -0.312 -8.506 71 HA PHE 8 HA PHE 8 9.298 -2.342 -10.299 72 HB2 PHE 8 HB1 PHE 8 10.396 -1.217 -7.644 73 HB3 PHE 8 HB2 PHE 8 11.256 -2.353 -8.756 74 HD1 PHE 8 HD1 PHE 8 11.484 -1.542 -11.255 75 HD2 PHE 8 HD2 PHE 8 10.708 1.085 -7.942 76 HE1 PHE 8 HE1 PHE 8 12.315 0.375 -12.578 77 HE2 PHE 8 HE2 PHE 8 11.544 3.001 -9.266 78 HZ PHE 8 HZ PHE 8 12.343 2.651 -11.588 79 HN1 NH2 9 HN1 NH2 9 7.954 -5.085 -8.529 80 HN2 NH2 9 HN2 NH2 9 8.399 -4.372 -10.048 Start of MODEL 14 1 H1 PHE 1 HT1 PHE 1 6.409 1.659 0.579 2 H2 PHE 1 HT2 PHE 1 6.692 3.254 0.079 3 H3 PHE 1 HT3 PHE 1 6.113 2.948 1.647 4 HA PHE 1 HA PHE 1 4.089 2.022 0.710 5 HB2 PHE 1 HB1 PHE 1 4.771 4.929 -0.139 6 HB3 PHE 1 HB2 PHE 1 3.098 4.267 -0.115 7 HD1 PHE 1 HD1 PHE 1 2.306 3.151 2.113 8 HD2 PHE 1 HD2 PHE 1 5.540 5.974 1.840 9 HE1 PHE 1 HE1 PHE 1 2.038 3.694 4.511 10 HE2 PHE 1 HE2 PHE 1 5.265 6.516 4.238 11 HZ PHE 1 HZ PHE 1 3.515 5.377 5.577 12 H PHE 2 HN PHE 2 2.548 2.448 -1.289 13 HA PHE 2 HA PHE 2 3.877 1.232 -3.549 14 HB2 PHE 2 HB1 PHE 2 0.926 1.787 -2.869 15 HB3 PHE 2 HB2 PHE 2 1.456 1.130 -4.466 16 HD1 PHE 2 HD1 PHE 2 2.774 -0.991 -4.574 17 HD2 PHE 2 HD2 PHE 2 0.854 0.309 -0.954 18 HE1 PHE 2 HE1 PHE 2 2.966 -3.278 -3.653 19 HE2 PHE 2 HE2 PHE 2 1.040 -1.981 -0.038 20 HZ PHE 2 HZ PHE 2 2.102 -3.776 -1.380 21 H PHE 3 HN PHE 3 5.207 2.986 -4.117 22 HA PHE 3 HA PHE 3 3.850 4.610 -6.076 23 HB2 PHE 3 HB1 PHE 3 4.382 6.017 -3.866 24 HB3 PHE 3 HB2 PHE 3 6.103 5.888 -4.353 25 HD1 PHE 3 HD1 PHE 3 6.516 6.547 -7.002 26 HD2 PHE 3 HD2 PHE 3 3.176 7.824 -4.600 27 HE1 PHE 3 HE1 PHE 3 6.179 8.476 -8.488 28 HE2 PHE 3 HE2 PHE 3 2.852 9.763 -6.098 29 HZ PHE 3 HZ PHE 3 4.354 10.095 -8.044 30 H LEU 4 HN LEU 4 7.036 3.773 -4.511 31 HA LEU 4 HA LEU 4 8.224 3.239 -7.095 32 HB2 LEU 4 HB1 LEU 4 9.128 3.070 -4.180 33 HB3 LEU 4 HB2 LEU 4 10.112 2.346 -5.495 34 HG LEU 4 HG LEU 4 10.479 4.479 -6.560 35 HD11 LEU 4 HD11 LEU 4 8.756 5.781 -4.354 36 HD12 LEU 4 HD12 LEU 4 9.843 6.667 -5.487 37 HD13 LEU 4 HD13 LEU 4 8.429 5.769 -6.131 38 HD21 LEU 4 HD21 LEU 4 10.974 4.608 -3.521 39 HD22 LEU 4 HD22 LEU 4 11.995 3.729 -4.725 40 HD23 LEU 4 HD23 LEU 4 11.885 5.532 -4.779 41 H SER 5 HN SER 5 6.632 1.568 -4.374 42 HA SER 5 HA SER 5 7.565 -1.009 -5.151 43 HB2 SER 5 HB1 SER 5 6.997 -0.319 -2.767 44 HB3 SER 5 HB2 SER 5 5.259 -0.366 -3.223 45 HG SER 5 HG SER 5 5.541 -2.551 -3.730 46 H ARG 6 HN ARG 6 4.959 1.047 -6.271 47 HA ARG 6 HA ARG 6 3.372 -1.190 -7.203 48 HB2 ARG 6 HB1 ARG 6 1.794 0.371 -8.051 49 HB3 ARG 6 HB2 ARG 6 2.317 0.971 -6.438 50 HG2 ARG 6 HG1 ARG 6 3.887 2.547 -7.560 51 HG3 ARG 6 HG2 ARG 6 3.223 2.069 -9.163 52 HD2 ARG 6 HD1 ARG 6 0.953 2.891 -8.484 53 HD3 ARG 6 HD2 ARG 6 1.593 3.280 -6.829 54 HE ARG 6 HE ARG 6 3.043 4.519 -9.125 55 HH11 ARG 6 HH22 ARG 6 0.565 4.962 -6.594 56 HH12 ARG 6 HH21 ARG 6 0.524 6.685 -6.763 57 HH21 ARG 6 HH12 ARG 6 2.967 6.816 -9.315 58 HH22 ARG 6 HH11 ARG 6 1.914 7.744 -8.303 59 H ILE 7 HN ILE 7 6.088 0.712 -8.245 60 HA ILE 7 HA ILE 7 5.733 0.176 -11.069 61 HB ILE 7 HB ILE 7 7.956 1.526 -9.453 62 HG12 ILE 7 HG11 ILE 7 5.902 2.775 -11.375 63 HG13 ILE 7 HG12 ILE 7 5.675 2.702 -9.601 64 HG21 ILE 7 HG21 ILE 7 8.906 0.493 -11.535 65 HG22 ILE 7 HG22 ILE 7 7.600 1.261 -12.519 66 HG23 ILE 7 HG23 ILE 7 8.840 2.272 -11.687 67 HD11 ILE 7 HD11 ILE 7 7.819 3.986 -9.258 68 HD12 ILE 7 HD12 ILE 7 7.976 4.168 -11.047 69 HD13 ILE 7 HD13 ILE 7 6.577 4.904 -10.186 70 H PHE 8 HN PHE 8 8.278 -0.441 -8.557 71 HA PHE 8 HA PHE 8 9.324 -2.605 -10.168 72 HB2 PHE 8 HB1 PHE 8 10.329 -1.413 -7.503 73 HB3 PHE 8 HB2 PHE 8 11.212 -2.607 -8.535 74 HD1 PHE 8 HD2 PHE 8 11.545 -1.883 -11.056 75 HD2 PHE 8 HD1 PHE 8 10.728 0.873 -7.855 76 HE1 PHE 8 HE2 PHE 8 12.459 -0.030 -12.412 77 HE2 PHE 8 HE1 PHE 8 11.643 2.721 -9.215 78 HZ PHE 8 HZ PHE 8 12.511 2.275 -11.497 79 HN1 NH2 9 HN1 NH2 9 7.860 -3.826 -6.456 80 HN2 NH2 9 HN2 NH2 9 8.473 -2.214 -6.645 Start of MODEL 15 1 H1 PHE 1 HT1 PHE 1 5.467 4.891 0.706 2 H2 PHE 1 HT2 PHE 1 5.629 3.612 1.809 3 H3 PHE 1 HT3 PHE 1 6.947 4.632 1.499 4 HA PHE 1 HA PHE 1 7.063 3.877 -0.750 5 HB2 PHE 1 HB1 PHE 1 8.372 2.710 1.085 6 HB3 PHE 1 HB2 PHE 1 7.002 1.574 1.331 7 HD1 PHE 1 HD2 PHE 1 9.018 2.876 -1.645 8 HD2 PHE 1 HD1 PHE 1 7.470 -0.526 0.490 9 HE1 PHE 1 HE2 PHE 1 10.079 1.355 -3.278 10 HE2 PHE 1 HE1 PHE 1 8.525 -2.036 -1.158 11 HZ PHE 1 HZ PHE 1 9.829 -1.096 -3.048 12 H PHE 2 HN PHE 2 5.004 4.285 -1.859 13 HA PHE 2 HA PHE 2 3.661 1.825 -2.464 14 HB2 PHE 2 HB1 PHE 2 2.442 2.964 -0.391 15 HB3 PHE 2 HB2 PHE 2 1.891 4.200 -1.569 16 HD1 PHE 2 HD1 PHE 2 2.091 0.467 -1.008 17 HD2 PHE 2 HD2 PHE 2 -0.124 3.709 -2.755 18 HE1 PHE 2 HE1 PHE 2 0.255 -1.092 -1.572 19 HE2 PHE 2 HE2 PHE 2 -1.960 2.149 -3.320 20 HZ PHE 2 HZ PHE 2 -1.777 -0.253 -2.724 21 H PHE 3 HN PHE 3 5.510 3.418 -3.849 22 HA PHE 3 HA PHE 3 3.833 4.259 -6.082 23 HB2 PHE 3 HB1 PHE 3 4.528 6.345 -4.731 24 HB3 PHE 3 HB2 PHE 3 6.242 5.951 -5.082 25 HD1 PHE 3 HD2 PHE 3 2.939 6.196 -6.968 26 HD2 PHE 3 HD1 PHE 3 7.130 7.154 -6.894 27 HE1 PHE 3 HE2 PHE 3 2.720 7.339 -9.146 28 HE2 PHE 3 HE1 PHE 3 6.908 8.291 -9.077 29 HZ PHE 3 HZ PHE 3 4.702 8.385 -10.209 30 H LEU 4 HN LEU 4 7.285 4.048 -4.990 31 HA LEU 4 HA LEU 4 8.185 2.785 -7.359 32 HB2 LEU 4 HB1 LEU 4 9.304 3.207 -4.543 33 HB3 LEU 4 HB2 LEU 4 10.165 2.144 -5.702 34 HG LEU 4 HG LEU 4 10.500 3.939 -7.287 35 HD11 LEU 4 HD11 LEU 4 10.073 6.342 -6.700 36 HD12 LEU 4 HD12 LEU 4 8.556 5.416 -6.960 37 HD13 LEU 4 HD13 LEU 4 9.093 5.818 -5.280 38 HD21 LEU 4 HD21 LEU 4 12.150 3.484 -5.478 39 HD22 LEU 4 HD22 LEU 4 12.148 5.234 -5.923 40 HD23 LEU 4 HD23 LEU 4 11.326 4.680 -4.410 41 H SER 5 HN SER 5 6.499 1.720 -4.542 42 HA SER 5 HA SER 5 7.287 -1.021 -4.593 43 HB2 SER 5 HB1 SER 5 6.263 0.188 -2.587 44 HB3 SER 5 HB2 SER 5 4.705 0.255 -3.477 45 HG SER 5 HG SER 5 5.003 -1.499 -1.962 46 H ARG 6 HN ARG 6 4.902 0.981 -6.294 47 HA ARG 6 HA ARG 6 3.396 -1.291 -7.253 48 HB2 ARG 6 HB1 ARG 6 3.195 1.679 -8.012 49 HB3 ARG 6 HB2 ARG 6 1.988 0.397 -8.370 50 HG2 ARG 6 HG1 ARG 6 2.721 1.519 -5.578 51 HG3 ARG 6 HG2 ARG 6 1.292 1.917 -6.571 52 HD2 ARG 6 HD1 ARG 6 0.467 0.407 -4.934 53 HD3 ARG 6 HD2 ARG 6 0.618 -0.593 -6.444 54 HE ARG 6 HE ARG 6 3.063 -0.729 -4.873 55 HH11 ARG 6 HH22 ARG 6 -0.279 -1.959 -4.922 56 HH12 ARG 6 HH21 ARG 6 0.125 -3.441 -4.120 57 HH21 ARG 6 HH12 ARG 6 3.569 -2.685 -3.781 58 HH22 ARG 6 HH11 ARG 6 2.332 -3.857 -3.466 59 H ILE 7 HN ILE 7 5.874 1.007 -8.367 60 HA ILE 7 HA ILE 7 5.685 0.266 -11.118 61 HB ILE 7 HB ILE 7 7.795 1.804 -9.531 62 HG12 ILE 7 HG11 ILE 7 5.712 2.848 -11.545 63 HG13 ILE 7 HG12 ILE 7 5.395 2.780 -9.789 64 HG21 ILE 7 HG21 ILE 7 8.640 2.541 -11.805 65 HG22 ILE 7 HG22 ILE 7 8.852 0.783 -11.568 66 HG23 ILE 7 HG23 ILE 7 7.497 1.393 -12.591 67 HD11 ILE 7 HD11 ILE 7 7.659 4.400 -11.119 68 HD12 ILE 7 HD12 ILE 7 6.142 5.043 -10.392 69 HD13 ILE 7 HD13 ILE 7 7.377 4.258 -9.343 70 H PHE 8 HN PHE 8 8.176 -0.261 -8.521 71 HA PHE 8 HA PHE 8 9.229 -2.527 -10.051 72 HB2 PHE 8 HB1 PHE 8 10.375 -1.149 -7.542 73 HB3 PHE 8 HB2 PHE 8 11.201 -2.376 -8.579 74 HD1 PHE 8 HD1 PHE 8 11.405 -1.737 -11.136 75 HD2 PHE 8 HD2 PHE 8 10.695 1.117 -7.999 76 HE1 PHE 8 HE1 PHE 8 12.216 0.083 -12.603 77 HE2 PHE 8 HE2 PHE 8 11.503 2.934 -9.468 78 HZ PHE 8 HZ PHE 8 12.262 2.422 -11.775 79 HN1 NH2 9 HN1 NH2 9 6.885 -4.269 -7.798 80 HN2 NH2 9 HN2 NH2 9 6.865 -3.371 -9.285 Start of MODEL 16 1 H1 PHE 1 HT1 PHE 1 2.543 7.634 0.595 2 H2 PHE 1 HT2 PHE 1 2.698 8.526 -0.841 3 H3 PHE 1 HT3 PHE 1 1.295 8.681 0.104 4 HA PHE 1 HA PHE 1 0.745 6.381 -0.301 5 HB2 PHE 1 HB1 PHE 1 1.236 8.048 -2.872 6 HB3 PHE 1 HB2 PHE 1 0.170 6.600 -2.807 7 HD1 PHE 1 HD1 PHE 1 -1.751 6.599 -1.067 8 HD2 PHE 1 HD2 PHE 1 0.287 10.155 -2.371 9 HE1 PHE 1 HE1 PHE 1 -3.673 7.973 -0.335 10 HE2 PHE 1 HE2 PHE 1 -1.638 11.525 -1.634 11 HZ PHE 1 HZ PHE 1 -3.621 10.437 -0.617 12 H PHE 2 HN PHE 2 1.003 4.600 -2.137 13 HA PHE 2 HA PHE 2 3.771 3.748 -2.048 14 HB2 PHE 2 HB1 PHE 2 1.219 2.406 -3.147 15 HB3 PHE 2 HB2 PHE 2 2.860 1.653 -3.187 16 HD1 PHE 2 HD1 PHE 2 4.043 1.117 -1.071 17 HD2 PHE 2 HD2 PHE 2 -0.046 2.442 -1.093 18 HE1 PHE 2 HE1 PHE 2 3.746 0.240 1.222 19 HE2 PHE 2 HE2 PHE 2 -0.342 1.557 1.200 20 HZ PHE 2 HZ PHE 2 1.553 0.455 2.360 21 H PHE 3 HN PHE 3 5.159 4.220 -3.637 22 HA PHE 3 HA PHE 3 4.107 4.795 -6.335 23 HB2 PHE 3 HB1 PHE 3 6.263 6.156 -4.623 24 HB3 PHE 3 HB2 PHE 3 6.525 6.055 -6.410 25 HD1 PHE 3 HD2 PHE 3 5.030 6.997 -7.972 26 HD2 PHE 3 HD1 PHE 3 4.403 7.556 -3.768 27 HE1 PHE 3 HE2 PHE 3 3.424 8.848 -8.459 28 HE2 PHE 3 HE1 PHE 3 2.806 9.399 -4.241 29 HZ PHE 3 HZ PHE 3 2.311 10.038 -6.587 30 H LEU 4 HN LEU 4 7.337 4.081 -4.868 31 HA LEU 4 HA LEU 4 8.050 2.837 -7.239 32 HB2 LEU 4 HB1 LEU 4 9.489 2.700 -4.514 33 HB3 LEU 4 HB2 LEU 4 10.181 2.206 -6.089 34 HG LEU 4 HG LEU 4 11.161 4.232 -5.678 35 HD11 LEU 4 HD11 LEU 4 8.791 5.080 -7.461 36 HD12 LEU 4 HD12 LEU 4 10.443 5.790 -7.421 37 HD13 LEU 4 HD13 LEU 4 10.208 4.100 -8.001 38 HD21 LEU 4 HD21 LEU 4 8.517 5.602 -4.906 39 HD22 LEU 4 HD22 LEU 4 9.768 4.986 -3.759 40 HD23 LEU 4 HD23 LEU 4 10.165 6.317 -4.910 41 H SER 5 HN SER 5 6.460 1.549 -4.444 42 HA SER 5 HA SER 5 7.330 -1.144 -4.682 43 HB2 SER 5 HB1 SER 5 6.354 -0.055 -2.577 44 HB3 SER 5 HB2 SER 5 4.746 -0.051 -3.383 45 HG SER 5 HG SER 5 4.915 -2.317 -3.502 46 H ARG 6 HN ARG 6 4.855 0.861 -6.237 47 HA ARG 6 HA ARG 6 3.365 -1.395 -7.255 48 HB2 ARG 6 HB1 ARG 6 3.203 1.600 -7.953 49 HB3 ARG 6 HB2 ARG 6 2.022 0.336 -8.439 50 HG2 ARG 6 HG1 ARG 6 2.617 1.284 -5.564 51 HG3 ARG 6 HG2 ARG 6 1.207 1.740 -6.574 52 HD2 ARG 6 HD1 ARG 6 0.447 -0.678 -6.605 53 HD3 ARG 6 HD2 ARG 6 1.851 -1.109 -5.528 54 HE ARG 6 HE ARG 6 0.344 1.096 -4.395 55 HH11 ARG 6 HH22 ARG 6 0.110 -2.427 -4.933 56 HH12 ARG 6 HH21 ARG 6 -0.910 -2.688 -3.557 57 HH21 ARG 6 HH12 ARG 6 -1.007 0.699 -2.561 58 HH22 ARG 6 HH11 ARG 6 -1.554 -0.906 -2.212 59 H ILE 7 HN ILE 7 5.820 0.960 -8.317 60 HA ILE 7 HA ILE 7 5.683 0.297 -11.066 61 HB ILE 7 HB ILE 7 7.820 1.727 -9.414 62 HG12 ILE 7 HG11 ILE 7 5.645 2.880 -11.269 63 HG13 ILE 7 HG12 ILE 7 5.468 2.764 -9.494 64 HG21 ILE 7 HG21 ILE 7 7.447 1.528 -12.488 65 HG22 ILE 7 HG22 ILE 7 8.629 2.598 -11.649 66 HG23 ILE 7 HG23 ILE 7 8.814 0.826 -11.543 67 HD11 ILE 7 HD11 ILE 7 7.515 4.206 -9.187 68 HD12 ILE 7 HD12 ILE 7 7.600 4.428 -10.974 69 HD13 ILE 7 HD13 ILE 7 6.173 5.033 -10.059 70 H PHE 8 HN PHE 8 8.251 -0.329 -8.558 71 HA PHE 8 HA PHE 8 9.342 -2.414 -10.281 72 HB2 PHE 8 HB1 PHE 8 10.421 -1.178 -7.666 73 HB3 PHE 8 HB2 PHE 8 11.293 -2.361 -8.720 74 HD1 PHE 8 HD2 PHE 8 11.628 -1.682 -11.209 75 HD2 PHE 8 HD1 PHE 8 10.605 1.124 -8.119 76 HE1 PHE 8 HE2 PHE 8 12.418 0.178 -12.634 77 HE2 PHE 8 HE1 PHE 8 11.401 2.984 -9.545 78 HZ PHE 8 HZ PHE 8 12.303 2.515 -11.807 79 HN1 NH2 9 HN1 NH2 9 8.478 -4.447 -9.949 80 HN2 NH2 9 HN2 NH2 9 8.055 -5.112 -8.404 Start of MODEL 17 1 H1 PHE 1 HT1 PHE 1 4.184 4.807 0.934 2 H2 PHE 1 HT2 PHE 1 4.019 6.099 -0.151 3 H3 PHE 1 HT3 PHE 1 3.059 6.043 1.252 4 HA PHE 1 HA PHE 1 1.986 4.083 0.479 5 HB2 PHE 1 HB1 PHE 1 0.559 5.071 -1.287 6 HB3 PHE 1 HB2 PHE 1 0.958 6.296 -0.049 7 HD1 PHE 1 HD2 PHE 1 2.772 8.037 -0.568 8 HD2 PHE 1 HD1 PHE 1 1.107 5.448 -3.574 9 HE1 PHE 1 HE2 PHE 1 3.598 9.550 -2.336 10 HE2 PHE 1 HE1 PHE 1 1.929 6.969 -5.335 11 HZ PHE 1 HZ PHE 1 3.183 9.020 -4.723 12 H PHE 2 HN PHE 2 1.292 3.346 -2.130 13 HA PHE 2 HA PHE 2 3.619 1.815 -2.909 14 HB2 PHE 2 HB1 PHE 2 0.702 1.817 -3.920 15 HB3 PHE 2 HB2 PHE 2 2.005 0.749 -4.571 16 HD1 PHE 2 HD1 PHE 2 -0.171 1.431 -1.639 17 HD2 PHE 2 HD2 PHE 2 2.916 -1.072 -3.277 18 HE1 PHE 2 HE1 PHE 2 -0.561 -0.229 0.155 19 HE2 PHE 2 HE2 PHE 2 2.532 -2.723 -1.478 20 HZ PHE 2 HZ PHE 2 0.793 -2.307 0.240 21 H PHE 3 HN PHE 3 4.962 3.521 -3.654 22 HA PHE 3 HA PHE 3 4.086 4.854 -6.114 23 HB2 PHE 3 HB1 PHE 3 4.838 6.313 -4.175 24 HB3 PHE 3 HB2 PHE 3 6.433 5.506 -4.193 25 HD1 PHE 3 HD2 PHE 3 4.995 6.184 -7.593 26 HD2 PHE 3 HD1 PHE 3 7.221 7.836 -4.290 27 HE1 PHE 3 HE2 PHE 3 5.861 7.943 -9.052 28 HE2 PHE 3 HE1 PHE 3 8.080 9.612 -5.776 29 HZ PHE 3 HZ PHE 3 7.410 9.665 -8.164 30 H LEU 4 HN LEU 4 7.376 3.971 -4.869 31 HA LEU 4 HA LEU 4 8.135 2.823 -7.352 32 HB2 LEU 4 HB1 LEU 4 9.403 3.009 -4.568 33 HB3 LEU 4 HB2 LEU 4 10.176 2.068 -5.884 34 HG LEU 4 HG LEU 4 10.397 4.045 -7.298 35 HD11 LEU 4 HD11 LEU 4 8.552 5.526 -6.626 36 HD12 LEU 4 HD12 LEU 4 9.212 5.658 -4.947 37 HD13 LEU 4 HD13 LEU 4 10.112 6.366 -6.341 38 HD21 LEU 4 HD21 LEU 4 12.187 5.141 -5.927 39 HD22 LEU 4 HD22 LEU 4 11.492 4.382 -4.439 40 HD23 LEU 4 HD23 LEU 4 12.199 3.344 -5.735 41 H SER 5 HN SER 5 6.565 1.655 -4.466 42 HA SER 5 HA SER 5 7.305 -1.089 -4.768 43 HB2 SER 5 HB1 SER 5 4.956 0.167 -3.230 44 HB3 SER 5 HB2 SER 5 5.519 -1.543 -3.093 45 HG SER 5 HG SER 5 6.824 0.842 -2.326 46 H ARG 6 HN ARG 6 4.915 1.039 -6.244 47 HA ARG 6 HA ARG 6 3.234 -1.100 -7.191 48 HB2 ARG 6 HB1 ARG 6 2.376 1.195 -6.695 49 HB3 ARG 6 HB2 ARG 6 3.371 1.873 -8.013 50 HG2 ARG 6 HG1 ARG 6 1.264 -0.327 -8.497 51 HG3 ARG 6 HG2 ARG 6 0.818 1.407 -8.331 52 HD2 ARG 6 HD1 ARG 6 2.296 2.001 -10.294 53 HD3 ARG 6 HD2 ARG 6 2.667 0.252 -10.521 54 HE ARG 6 HE ARG 6 0.469 -0.166 -11.269 55 HH11 ARG 6 HH22 ARG 6 0.725 3.239 -10.225 56 HH12 ARG 6 HH21 ARG 6 -0.751 3.709 -10.999 57 HH21 ARG 6 HH12 ARG 6 -1.494 0.497 -12.271 58 HH22 ARG 6 HH11 ARG 6 -2.019 2.142 -12.159 59 H ILE 7 HN ILE 7 5.816 1.080 -8.423 60 HA ILE 7 HA ILE 7 5.669 0.183 -11.087 61 HB ILE 7 HB ILE 7 7.870 1.674 -9.576 62 HG12 ILE 7 HG11 ILE 7 5.729 2.787 -11.489 63 HG13 ILE 7 HG12 ILE 7 5.523 2.759 -9.714 64 HG21 ILE 7 HG21 ILE 7 7.430 1.263 -12.620 65 HG22 ILE 7 HG22 ILE 7 8.647 2.368 -11.888 66 HG23 ILE 7 HG23 ILE 7 8.802 0.606 -11.651 67 HD11 ILE 7 HD11 ILE 7 7.751 4.263 -11.221 68 HD12 ILE 7 HD12 ILE 7 6.331 4.973 -10.374 69 HD13 ILE 7 HD13 ILE 7 7.616 4.134 -9.427 70 H PHE 8 HN PHE 8 8.265 -0.291 -8.593 71 HA PHE 8 HA PHE 8 9.366 -2.455 -10.189 72 HB2 PHE 8 HB1 PHE 8 10.434 -1.155 -7.603 73 HB3 PHE 8 HB2 PHE 8 11.316 -2.320 -8.666 74 HD1 PHE 8 HD2 PHE 8 11.601 -1.610 -11.171 75 HD2 PHE 8 HD1 PHE 8 10.622 1.142 -8.018 76 HE1 PHE 8 HE2 PHE 8 12.397 0.274 -12.564 77 HE2 PHE 8 HE1 PHE 8 11.417 3.026 -9.412 78 HZ PHE 8 HZ PHE 8 12.305 2.594 -11.688 79 HN1 NH2 9 HN1 NH2 9 8.001 -3.522 -6.390 80 HN2 NH2 9 HN2 NH2 9 8.400 -1.864 -6.727 Start of MODEL 18 1 H1 PHE 1 HT1 PHE 1 8.350 6.103 -0.689 2 H2 PHE 1 HT2 PHE 1 8.006 7.226 0.540 3 H3 PHE 1 HT3 PHE 1 7.847 5.560 0.837 4 HA PHE 1 HA PHE 1 5.697 6.462 0.544 5 HB2 PHE 1 HB1 PHE 1 6.802 7.526 -2.156 6 HB3 PHE 1 HB2 PHE 1 5.052 7.515 -1.733 7 HD1 PHE 1 HD1 PHE 1 4.315 8.702 0.426 8 HD2 PHE 1 HD2 PHE 1 8.116 9.383 -1.469 9 HE1 PHE 1 HE1 PHE 1 4.501 10.883 1.578 10 HE2 PHE 1 HE2 PHE 1 8.297 11.564 -0.313 11 HZ PHE 1 HZ PHE 1 6.489 12.318 1.209 12 H PHE 2 HN PHE 2 3.937 5.409 -0.687 13 HA PHE 2 HA PHE 2 4.831 2.882 -1.815 14 HB2 PHE 2 HB1 PHE 2 2.013 3.914 -1.094 15 HB3 PHE 2 HB2 PHE 2 2.386 2.271 -1.747 16 HD1 PHE 2 HD2 PHE 2 4.054 0.811 -0.453 17 HD2 PHE 2 HD1 PHE 2 2.179 4.288 1.248 18 HE1 PHE 2 HE2 PHE 2 4.556 -0.027 1.818 19 HE2 PHE 2 HE1 PHE 2 2.678 3.441 3.519 20 HZ PHE 2 HZ PHE 2 3.870 1.285 3.807 21 H PHE 3 HN PHE 3 5.765 3.781 -3.723 22 HA PHE 3 HA PHE 3 3.823 4.465 -5.795 23 HB2 PHE 3 HB1 PHE 3 4.885 6.562 -4.640 24 HB3 PHE 3 HB2 PHE 3 6.446 6.085 -5.367 25 HD1 PHE 3 HD1 PHE 3 2.911 7.070 -6.109 26 HD2 PHE 3 HD2 PHE 3 6.840 6.448 -7.739 27 HE1 PHE 3 HE1 PHE 3 2.219 8.182 -8.210 28 HE2 PHE 3 HE2 PHE 3 6.146 7.561 -9.835 29 HZ PHE 3 HZ PHE 3 3.835 8.431 -10.075 30 H LEU 4 HN LEU 4 7.314 4.104 -4.985 31 HA LEU 4 HA LEU 4 8.093 2.834 -7.353 32 HB2 LEU 4 HB1 LEU 4 9.277 3.007 -4.519 33 HB3 LEU 4 HB2 LEU 4 10.094 2.108 -5.835 34 HG LEU 4 HG LEU 4 10.292 4.155 -7.195 35 HD11 LEU 4 HD11 LEU 4 8.483 5.627 -6.394 36 HD12 LEU 4 HD12 LEU 4 9.182 5.646 -4.726 37 HD13 LEU 4 HD13 LEU 4 10.066 6.418 -6.095 38 HD21 LEU 4 HD21 LEU 4 11.433 4.316 -4.340 39 HD22 LEU 4 HD22 LEU 4 12.104 3.336 -5.699 40 HD23 LEU 4 HD23 LEU 4 12.120 5.141 -5.795 41 H SER 5 HN SER 5 6.404 1.742 -4.543 42 HA SER 5 HA SER 5 7.200 -1.006 -4.687 43 HB2 SER 5 HB1 SER 5 5.264 -1.441 -3.130 44 HB3 SER 5 HB2 SER 5 6.422 -0.202 -2.536 45 HG SER 5 HG SER 5 4.961 1.246 -2.658 46 H ARG 6 HN ARG 6 4.793 0.970 -6.362 47 HA ARG 6 HA ARG 6 3.292 -1.325 -7.286 48 HB2 ARG 6 HB1 ARG 6 3.151 1.652 -8.074 49 HB3 ARG 6 HB2 ARG 6 2.124 0.349 -8.761 50 HG2 ARG 6 HG1 ARG 6 0.731 1.328 -7.214 51 HG3 ARG 6 HG2 ARG 6 1.310 -0.154 -6.382 52 HD2 ARG 6 HD1 ARG 6 2.936 1.312 -5.031 53 HD3 ARG 6 HD2 ARG 6 2.320 2.746 -5.935 54 HE ARG 6 HE ARG 6 0.315 2.669 -4.709 55 HH11 ARG 6 HH22 ARG 6 2.224 -0.256 -3.968 56 HH12 ARG 6 HH21 ARG 6 1.175 -0.763 -2.685 57 HH21 ARG 6 HH12 ARG 6 -1.037 1.984 -2.978 58 HH22 ARG 6 HH11 ARG 6 -0.677 0.532 -2.105 59 H ILE 7 HN ILE 7 5.827 0.924 -8.391 60 HA ILE 7 HA ILE 7 5.717 0.132 -11.113 61 HB ILE 7 HB ILE 7 7.852 1.653 -9.537 62 HG12 ILE 7 HG11 ILE 7 5.664 2.727 -11.417 63 HG13 ILE 7 HG12 ILE 7 5.497 2.685 -9.636 64 HG21 ILE 7 HG21 ILE 7 8.629 2.412 -11.827 65 HG22 ILE 7 HG22 ILE 7 8.815 0.646 -11.635 66 HG23 ILE 7 HG23 ILE 7 7.433 1.303 -12.591 67 HD11 ILE 7 HD11 ILE 7 7.650 4.263 -11.181 68 HD12 ILE 7 HD12 ILE 7 6.210 4.925 -10.333 69 HD13 ILE 7 HD13 ILE 7 7.526 4.143 -9.384 70 H PHE 8 HN PHE 8 8.297 -0.284 -8.595 71 HA PHE 8 HA PHE 8 9.477 -2.395 -10.191 72 HB2 PHE 8 HB1 PHE 8 10.428 -1.132 -7.541 73 HB3 PHE 8 HB2 PHE 8 11.378 -2.244 -8.604 74 HD1 PHE 8 HD2 PHE 8 11.710 -1.474 -11.081 75 HD2 PHE 8 HD1 PHE 8 10.534 1.180 -7.914 76 HE1 PHE 8 HE2 PHE 8 12.453 0.466 -12.426 77 HE2 PHE 8 HE1 PHE 8 11.273 3.119 -9.259 78 HZ PHE 8 HZ PHE 8 12.227 2.765 -11.523 79 HN1 NH2 9 HN1 NH2 9 8.339 -1.922 -6.772 80 HN2 NH2 9 HN2 NH2 9 7.978 -3.597 -6.483 Start of MODEL 19 1 H1 PHE 1 HT1 PHE 1 8.161 5.390 -0.327 2 H2 PHE 1 HT2 PHE 1 7.743 6.875 0.387 3 H3 PHE 1 HT3 PHE 1 7.098 5.425 0.994 4 HA PHE 1 HA PHE 1 5.450 6.557 -0.278 5 HB2 PHE 1 HB1 PHE 1 7.527 6.368 -2.581 6 HB3 PHE 1 HB2 PHE 1 5.801 6.821 -2.825 7 HD1 PHE 1 HD2 PHE 1 4.862 8.821 -1.552 8 HD2 PHE 1 HD1 PHE 1 9.075 8.077 -1.999 9 HE1 PHE 1 HE2 PHE 1 5.336 11.202 -1.072 10 HE2 PHE 1 HE1 PHE 1 9.544 10.458 -1.516 11 HZ PHE 1 HZ PHE 1 7.676 12.023 -1.049 12 H PHE 2 HN PHE 2 3.899 5.459 -1.724 13 HA PHE 2 HA PHE 2 4.497 2.615 -2.020 14 HB2 PHE 2 HB1 PHE 2 1.981 2.300 -2.157 15 HB3 PHE 2 HB2 PHE 2 2.497 3.023 -0.597 16 HD1 PHE 2 HD1 PHE 2 2.092 5.421 -0.114 17 HD2 PHE 2 HD2 PHE 2 0.638 3.599 -3.727 18 HE1 PHE 2 HE1 PHE 2 0.572 7.340 -0.474 19 HE2 PHE 2 HE2 PHE 2 -0.884 5.516 -4.080 20 HZ PHE 2 HZ PHE 2 -0.913 7.392 -2.460 21 H PHE 3 HN PHE 3 5.412 4.798 -3.645 22 HA PHE 3 HA PHE 3 3.998 4.555 -6.180 23 HB2 PHE 3 HB1 PHE 3 6.206 6.335 -5.051 24 HB3 PHE 3 HB2 PHE 3 6.355 5.947 -6.805 25 HD1 PHE 3 HD1 PHE 3 4.527 6.305 -8.337 26 HD2 PHE 3 HD2 PHE 3 4.419 7.861 -4.341 27 HE1 PHE 3 HE1 PHE 3 2.729 7.900 -9.006 28 HE2 PHE 3 HE2 PHE 3 2.633 9.449 -4.997 29 HZ PHE 3 HZ PHE 3 1.784 9.470 -7.329 30 H LEU 4 HN LEU 4 7.347 3.979 -4.947 31 HA LEU 4 HA LEU 4 8.041 2.650 -7.312 32 HB2 LEU 4 HB1 LEU 4 9.483 2.655 -4.586 33 HB3 LEU 4 HB2 LEU 4 10.183 2.105 -6.140 34 HG LEU 4 HG LEU 4 11.144 4.162 -5.804 35 HD11 LEU 4 HD11 LEU 4 8.757 4.930 -7.600 36 HD12 LEU 4 HD12 LEU 4 10.401 5.661 -7.586 37 HD13 LEU 4 HD13 LEU 4 10.183 3.952 -8.116 38 HD21 LEU 4 HD21 LEU 4 9.757 4.967 -3.901 39 HD22 LEU 4 HD22 LEU 4 10.130 6.260 -5.100 40 HD23 LEU 4 HD23 LEU 4 8.490 5.530 -5.057 41 H SER 5 HN SER 5 6.349 1.599 -4.513 42 HA SER 5 HA SER 5 7.131 -1.134 -4.530 43 HB2 SER 5 HB1 SER 5 4.583 0.208 -3.412 44 HB3 SER 5 HB2 SER 5 5.171 -1.457 -3.014 45 HG SER 5 HG SER 5 5.759 0.062 -1.454 46 H ARG 6 HN ARG 6 4.765 0.858 -6.261 47 HA ARG 6 HA ARG 6 3.301 -1.428 -7.276 48 HB2 ARG 6 HB1 ARG 6 3.163 1.589 -7.830 49 HB3 ARG 6 HB2 ARG 6 2.098 0.377 -8.626 50 HG2 ARG 6 HG1 ARG 6 1.071 -0.244 -6.498 51 HG3 ARG 6 HG2 ARG 6 2.266 0.719 -5.573 52 HD2 ARG 6 HD1 ARG 6 0.106 1.929 -5.679 53 HD3 ARG 6 HD2 ARG 6 1.402 2.843 -6.572 54 HE ARG 6 HE ARG 6 0.016 1.084 -8.403 55 HH11 ARG 6 HH22 ARG 6 -0.469 4.080 -6.548 56 HH12 ARG 6 HH21 ARG 6 -1.659 4.724 -7.632 57 HH21 ARG 6 HH12 ARG 6 -1.550 1.973 -9.861 58 HH22 ARG 6 HH11 ARG 6 -2.267 3.517 -9.543 59 H ILE 7 HN ILE 7 5.785 0.937 -8.305 60 HA ILE 7 HA ILE 7 5.618 0.243 -11.062 61 HB ILE 7 HB ILE 7 7.709 1.813 -9.481 62 HG12 ILE 7 HG11 ILE 7 5.537 2.882 -11.376 63 HG13 ILE 7 HG12 ILE 7 5.256 2.704 -9.621 64 HG21 ILE 7 HG21 ILE 7 8.720 0.912 -11.596 65 HG22 ILE 7 HG22 ILE 7 7.301 1.503 -12.540 66 HG23 ILE 7 HG23 ILE 7 8.430 2.667 -11.757 67 HD11 ILE 7 HD11 ILE 7 5.934 5.018 -10.100 68 HD12 ILE 7 HD12 ILE 7 7.210 4.200 -9.125 69 HD13 ILE 7 HD13 ILE 7 7.451 4.460 -10.895 70 H PHE 8 HN PHE 8 8.252 -0.169 -8.599 71 HA PHE 8 HA PHE 8 9.404 -2.283 -10.244 72 HB2 PHE 8 HB1 PHE 8 10.479 -0.846 -7.739 73 HB3 PHE 8 HB2 PHE 8 11.390 -2.043 -8.741 74 HD1 PHE 8 HD2 PHE 8 11.564 -1.527 -11.290 75 HD2 PHE 8 HD1 PHE 8 10.599 1.439 -8.335 76 HE1 PHE 8 HE2 PHE 8 12.236 0.260 -12.864 77 HE2 PHE 8 HE1 PHE 8 11.282 3.227 -9.910 78 HZ PHE 8 HZ PHE 8 12.092 2.640 -12.176 79 HN1 NH2 9 HN1 NH2 9 7.013 -2.254 -7.908 80 HN2 NH2 9 HN2 NH2 9 7.381 -3.746 -7.100 Start of MODEL 20 1 H1 PHE 1 HT1 PHE 1 7.548 8.333 1.504 2 H2 PHE 1 HT2 PHE 1 6.644 7.005 2.064 3 H3 PHE 1 HT3 PHE 1 8.083 6.748 1.205 4 HA PHE 1 HA PHE 1 5.599 7.940 0.152 5 HB2 PHE 1 HB1 PHE 1 8.301 7.317 -1.250 6 HB3 PHE 1 HB2 PHE 1 6.794 7.758 -2.128 7 HD1 PHE 1 HD2 PHE 1 5.610 9.973 -1.398 8 HD2 PHE 1 HD1 PHE 1 9.742 9.071 -0.614 9 HE1 PHE 1 HE2 PHE 1 6.091 12.385 -1.149 10 HE2 PHE 1 HE1 PHE 1 10.218 11.486 -0.367 11 HZ PHE 1 HZ PHE 1 8.396 13.146 -0.633 12 H PHE 2 HN PHE 2 4.503 6.618 -1.507 13 HA PHE 2 HA PHE 2 5.360 3.847 -1.650 14 HB2 PHE 2 HB1 PHE 2 3.633 4.048 0.279 15 HB3 PHE 2 HB2 PHE 2 2.429 4.568 -0.947 16 HD1 PHE 2 HD1 PHE 2 1.693 2.934 -2.693 17 HD2 PHE 2 HD2 PHE 2 4.426 1.777 0.410 18 HE1 PHE 2 HE1 PHE 2 1.235 0.549 -3.183 19 HE2 PHE 2 HE2 PHE 2 3.954 -0.605 -0.065 20 HZ PHE 2 HZ PHE 2 2.358 -1.223 -1.861 21 H PHE 3 HN PHE 3 5.886 4.065 -3.775 22 HA PHE 3 HA PHE 3 3.714 3.888 -5.521 23 HB2 PHE 3 HB1 PHE 3 4.387 5.560 -7.226 24 HB3 PHE 3 HB2 PHE 3 3.604 6.289 -5.777 25 HD1 PHE 3 HD1 PHE 3 4.999 7.565 -4.130 26 HD2 PHE 3 HD2 PHE 3 6.585 6.172 -7.872 27 HE1 PHE 3 HE1 PHE 3 6.819 9.240 -3.989 28 HE2 PHE 3 HE2 PHE 3 8.406 7.838 -7.722 29 HZ PHE 3 HZ PHE 3 8.526 9.374 -5.777 30 H LEU 4 HN LEU 4 7.196 4.216 -4.986 31 HA LEU 4 HA LEU 4 8.109 2.943 -7.266 32 HB2 LEU 4 HB1 LEU 4 9.303 2.797 -4.424 33 HB3 LEU 4 HB2 LEU 4 10.147 2.356 -5.943 34 HG LEU 4 HG LEU 4 11.033 4.394 -5.321 35 HD11 LEU 4 HD11 LEU 4 10.497 4.272 -7.746 36 HD12 LEU 4 HD12 LEU 4 8.943 5.138 -7.463 37 HD13 LEU 4 HD13 LEU 4 10.507 5.968 -7.138 38 HD21 LEU 4 HD21 LEU 4 8.274 5.694 -4.929 39 HD22 LEU 4 HD22 LEU 4 9.366 5.100 -3.622 40 HD23 LEU 4 HD23 LEU 4 9.887 6.449 -4.700 41 H SER 5 HN SER 5 6.285 1.641 -4.675 42 HA SER 5 HA SER 5 7.328 -1.050 -4.793 43 HB2 SER 5 HB1 SER 5 6.370 0.003 -2.682 44 HB3 SER 5 HB2 SER 5 4.756 0.038 -3.479 45 HG SER 5 HG SER 5 5.077 -1.777 -2.142 46 H ARG 6 HN ARG 6 4.764 0.901 -6.254 47 HA ARG 6 HA ARG 6 3.248 -1.273 -7.309 48 HB2 ARG 6 HB1 ARG 6 3.327 1.684 -8.172 49 HB3 ARG 6 HB2 ARG 6 2.030 0.500 -8.551 50 HG2 ARG 6 HG1 ARG 6 1.378 0.412 -6.165 51 HG3 ARG 6 HG2 ARG 6 2.777 1.453 -5.709 52 HD2 ARG 6 HD1 ARG 6 1.880 3.316 -7.125 53 HD3 ARG 6 HD2 ARG 6 0.396 2.326 -7.483 54 HE ARG 6 HE ARG 6 0.384 2.217 -4.775 55 HH11 ARG 6 HH22 ARG 6 0.923 5.034 -6.903 56 HH12 ARG 6 HH21 ARG 6 0.248 6.164 -5.778 57 HH21 ARG 6 HH12 ARG 6 -0.497 3.756 -3.300 58 HH22 ARG 6 HH11 ARG 6 -0.527 5.438 -3.709 59 H ILE 7 HN ILE 7 5.862 0.903 -8.358 60 HA ILE 7 HA ILE 7 5.758 0.187 -11.106 61 HB ILE 7 HB ILE 7 7.876 1.645 -9.449 62 HG12 ILE 7 HG11 ILE 7 5.764 2.788 -11.378 63 HG13 ILE 7 HG12 ILE 7 5.531 2.705 -9.606 64 HG21 ILE 7 HG21 ILE 7 8.731 2.441 -11.695 65 HG22 ILE 7 HG22 ILE 7 8.891 0.670 -11.532 66 HG23 ILE 7 HG23 ILE 7 7.549 1.360 -12.520 67 HD11 ILE 7 HD11 ILE 7 7.580 4.120 -9.249 68 HD12 ILE 7 HD12 ILE 7 7.752 4.294 -11.036 69 HD13 ILE 7 HD13 ILE 7 6.299 4.953 -10.204 70 H PHE 8 HN PHE 8 8.255 -0.365 -8.507 71 HA PHE 8 HA PHE 8 9.426 -2.440 -10.170 72 HB2 PHE 8 HB1 PHE 8 10.380 -1.214 -7.504 73 HB3 PHE 8 HB2 PHE 8 11.318 -2.357 -8.546 74 HD1 PHE 8 HD2 PHE 8 11.582 -1.600 -11.075 75 HD2 PHE 8 HD1 PHE 8 10.699 1.085 -7.834 76 HE1 PHE 8 HE2 PHE 8 12.405 0.303 -12.423 77 HE2 PHE 8 HE1 PHE 8 11.524 2.984 -9.185 78 HZ PHE 8 HZ PHE 8 12.372 2.599 -11.482 79 HN1 NH2 9 HN1 NH2 9 8.049 -5.158 -8.388 80 HN2 NH2 9 HN2 NH2 9 8.532 -4.471 -9.908 Start of MODEL 21 1 H1 PHE 1 HT1 PHE 1 1.232 6.692 0.846 2 H2 PHE 1 HT2 PHE 1 -0.367 6.314 1.285 3 H3 PHE 1 HT3 PHE 1 0.906 5.269 1.709 4 HA PHE 1 HA PHE 1 -0.237 4.320 -0.098 5 HB2 PHE 1 HB1 PHE 1 0.263 7.046 -1.496 6 HB3 PHE 1 HB2 PHE 1 -0.306 5.580 -2.372 7 HD1 PHE 1 HD1 PHE 1 -2.420 4.382 -1.419 8 HD2 PHE 1 HD2 PHE 1 -1.382 8.469 -0.571 9 HE1 PHE 1 HE1 PHE 1 -4.778 4.865 -0.850 10 HE2 PHE 1 HE2 PHE 1 -3.740 8.947 0.000 11 HZ PHE 1 HZ PHE 1 -5.443 7.148 -0.142 12 H PHE 2 HN PHE 2 0.783 3.382 -2.108 13 HA PHE 2 HA PHE 2 3.665 3.279 -1.763 14 HB2 PHE 2 HB1 PHE 2 1.752 1.674 -3.581 15 HB3 PHE 2 HB2 PHE 2 3.518 1.364 -3.407 16 HD1 PHE 2 HD2 PHE 2 4.366 1.016 -0.928 17 HD2 PHE 2 HD1 PHE 2 0.288 0.499 -2.190 18 HE1 PHE 2 HE2 PHE 2 3.940 -0.427 1.034 19 HE2 PHE 2 HE1 PHE 2 -0.134 -0.945 -0.225 20 HZ PHE 2 HZ PHE 2 1.689 -1.406 1.392 21 H PHE 3 HN PHE 3 5.041 3.302 -3.750 22 HA PHE 3 HA PHE 3 3.995 4.920 -5.936 23 HB2 PHE 3 HB1 PHE 3 4.999 6.474 -4.149 24 HB3 PHE 3 HB2 PHE 3 6.579 5.686 -4.361 25 HD1 PHE 3 HD2 PHE 3 3.890 7.615 -6.126 26 HD2 PHE 3 HD1 PHE 3 7.970 6.264 -6.265 27 HE1 PHE 3 HE2 PHE 3 4.316 9.092 -8.067 28 HE2 PHE 3 HE1 PHE 3 8.390 7.735 -8.207 29 HZ PHE 3 HZ PHE 3 6.566 9.152 -9.111 30 H LEU 4 HN LEU 4 7.338 4.014 -4.849 31 HA LEU 4 HA LEU 4 7.963 2.970 -7.365 32 HB2 LEU 4 HB1 LEU 4 10.076 2.311 -5.838 33 HB3 LEU 4 HB2 LEU 4 9.809 3.956 -6.491 34 HG LEU 4 HG LEU 4 8.853 4.657 -4.273 35 HD11 LEU 4 HD11 LEU 4 8.105 2.501 -3.279 36 HD12 LEU 4 HD12 LEU 4 9.796 1.870 -3.317 37 HD13 LEU 4 HD13 LEU 4 9.363 3.249 -2.242 38 HD21 LEU 4 HD21 LEU 4 11.043 4.793 -3.130 39 HD22 LEU 4 HD22 LEU 4 11.699 3.491 -4.191 40 HD23 LEU 4 HD23 LEU 4 11.214 5.076 -4.903 41 H SER 5 HN SER 5 6.530 1.675 -4.535 42 HA SER 5 HA SER 5 7.428 -1.033 -4.944 43 HB2 SER 5 HB1 SER 5 6.789 -0.128 -2.668 44 HB3 SER 5 HB2 SER 5 5.085 -0.027 -3.233 45 HG SER 5 HG SER 5 6.723 -2.330 -2.942 46 H ARG 6 HN ARG 6 4.905 1.032 -6.267 47 HA ARG 6 HA ARG 6 3.259 -1.120 -7.226 48 HB2 ARG 6 HB1 ARG 6 3.409 1.802 -8.195 49 HB3 ARG 6 HB2 ARG 6 2.122 0.606 -8.578 50 HG2 ARG 6 HG1 ARG 6 1.523 0.545 -6.112 51 HG3 ARG 6 HG2 ARG 6 2.767 1.818 -5.829 52 HD2 ARG 6 HD1 ARG 6 1.548 3.332 -7.462 53 HD3 ARG 6 HD2 ARG 6 0.243 2.097 -7.622 54 HE ARG 6 HE ARG 6 0.834 3.866 -5.294 55 HH11 ARG 6 HH22 ARG 6 -0.921 0.939 -6.335 56 HH12 ARG 6 HH21 ARG 6 -2.141 1.085 -5.116 57 HH21 ARG 6 HH12 ARG 6 -0.836 4.073 -3.744 58 HH22 ARG 6 HH11 ARG 6 -2.100 2.891 -3.633 59 H ILE 7 HN ILE 7 5.967 0.906 -8.352 60 HA ILE 7 HA ILE 7 5.751 0.150 -11.085 61 HB ILE 7 HB ILE 7 7.964 1.577 -9.528 62 HG12 ILE 7 HG11 ILE 7 5.745 2.725 -11.335 63 HG13 ILE 7 HG12 ILE 7 5.676 2.710 -9.547 64 HG21 ILE 7 HG21 ILE 7 8.750 2.329 -11.803 65 HG22 ILE 7 HG22 ILE 7 8.847 0.552 -11.654 66 HG23 ILE 7 HG23 ILE 7 7.492 1.300 -12.580 67 HD11 ILE 7 HD11 ILE 7 7.767 4.211 -11.245 68 HD12 ILE 7 HD12 ILE 7 6.420 4.918 -10.285 69 HD13 ILE 7 HD13 ILE 7 7.782 4.094 -9.444 70 H PHE 8 HN PHE 8 8.264 -0.452 -8.517 71 HA PHE 8 HA PHE 8 9.453 -2.486 -10.200 72 HB2 PHE 8 HB1 PHE 8 10.291 -1.484 -7.406 73 HB3 PHE 8 HB2 PHE 8 11.278 -2.511 -8.518 74 HD1 PHE 8 HD1 PHE 8 11.375 -1.402 -11.058 75 HD2 PHE 8 HD2 PHE 8 10.895 0.746 -7.364 76 HE1 PHE 8 HE1 PHE 8 12.207 0.656 -12.142 77 HE2 PHE 8 HE2 PHE 8 11.720 2.804 -8.453 78 HZ PHE 8 HZ PHE 8 12.376 2.765 -10.847 79 HN1 NH2 9 HN1 NH2 9 8.566 -4.531 -10.088 80 HN2 NH2 9 HN2 NH2 9 7.975 -5.292 -8.645 Start of MODEL 22 1 H1 PHE 1 HT1 PHE 1 6.518 3.363 1.129 2 H2 PHE 1 HT2 PHE 1 7.595 3.591 -0.162 3 H3 PHE 1 HT3 PHE 1 7.399 4.813 1.005 4 HA PHE 1 HA PHE 1 5.086 5.057 0.344 5 HB2 PHE 1 HB1 PHE 1 7.114 5.364 -1.990 6 HB3 PHE 1 HB2 PHE 1 5.516 6.193 -1.907 7 HD1 PHE 1 HD1 PHE 1 5.110 7.474 0.463 8 HD2 PHE 1 HD2 PHE 1 8.921 6.687 -1.373 9 HE1 PHE 1 HE1 PHE 1 6.107 9.354 1.718 10 HE2 PHE 1 HE2 PHE 1 9.911 8.573 -0.119 11 HZ PHE 1 HZ PHE 1 8.507 9.909 1.431 12 H PHE 2 HN PHE 2 3.474 4.770 -1.435 13 HA PHE 2 HA PHE 2 3.687 2.113 -2.686 14 HB2 PHE 2 HB1 PHE 2 1.218 3.848 -2.036 15 HB3 PHE 2 HB2 PHE 2 1.181 2.284 -2.946 16 HD1 PHE 2 HD1 PHE 2 2.389 0.257 -1.791 17 HD2 PHE 2 HD2 PHE 2 0.990 3.740 0.309 18 HE1 PHE 2 HE1 PHE 2 2.381 -1.021 0.326 19 HE2 PHE 2 HE2 PHE 2 0.976 2.455 2.424 20 HZ PHE 2 HZ PHE 2 1.675 0.075 2.437 21 H PHE 3 HN PHE 3 5.295 3.839 -3.790 22 HA PHE 3 HA PHE 3 3.962 4.595 -6.301 23 HB2 PHE 3 HB1 PHE 3 5.903 6.141 -4.532 24 HB3 PHE 3 HB2 PHE 3 6.381 6.067 -6.270 25 HD1 PHE 3 HD2 PHE 3 4.853 6.735 -8.034 26 HD2 PHE 3 HD1 PHE 3 4.005 7.540 -3.904 27 HE1 PHE 3 HE2 PHE 3 3.217 8.485 -8.711 28 HE2 PHE 3 HE1 PHE 3 2.372 9.284 -4.573 29 HZ PHE 3 HZ PHE 3 1.982 9.760 -6.977 30 H LEU 4 HN LEU 4 7.221 4.029 -4.846 31 HA LEU 4 HA LEU 4 8.135 2.851 -7.221 32 HB2 LEU 4 HB1 LEU 4 9.403 2.746 -4.412 33 HB3 LEU 4 HB2 LEU 4 10.211 2.333 -5.957 34 HG LEU 4 HG LEU 4 11.056 4.402 -5.428 35 HD11 LEU 4 HD11 LEU 4 10.339 5.991 -7.147 36 HD12 LEU 4 HD12 LEU 4 10.255 4.315 -7.804 37 HD13 LEU 4 HD13 LEU 4 8.746 5.175 -7.319 38 HD21 LEU 4 HD21 LEU 4 9.519 5.003 -3.561 39 HD22 LEU 4 HD22 LEU 4 9.911 6.397 -4.636 40 HD23 LEU 4 HD23 LEU 4 8.306 5.601 -4.753 41 H SER 5 HN SER 5 6.478 1.605 -4.428 42 HA SER 5 HA SER 5 7.300 -1.109 -4.652 43 HB2 SER 5 HB1 SER 5 6.425 0.012 -2.536 44 HB3 SER 5 HB2 SER 5 4.802 0.109 -3.302 45 HG SER 5 HG SER 5 5.091 -1.706 -1.943 46 H ARG 6 HN ARG 6 4.911 0.961 -6.233 47 HA ARG 6 HA ARG 6 3.317 -1.243 -7.213 48 HB2 ARG 6 HB1 ARG 6 3.291 1.756 -7.899 49 HB3 ARG 6 HB2 ARG 6 2.067 0.559 -8.438 50 HG2 ARG 6 HG1 ARG 6 2.630 1.303 -5.495 51 HG3 ARG 6 HG2 ARG 6 1.363 2.035 -6.527 52 HD2 ARG 6 HD1 ARG 6 0.234 -0.212 -6.782 53 HD3 ARG 6 HD2 ARG 6 1.525 -0.962 -5.765 54 HE ARG 6 HE ARG 6 0.536 -0.074 -3.851 55 HH11 ARG 6 HH22 ARG 6 -0.889 1.615 -6.655 56 HH12 ARG 6 HH21 ARG 6 -2.142 2.358 -5.720 57 HH21 ARG 6 HH12 ARG 6 -1.145 0.927 -2.647 58 HH22 ARG 6 HH11 ARG 6 -2.293 1.957 -3.434 59 H ILE 7 HN ILE 7 5.894 0.974 -8.307 60 HA ILE 7 HA ILE 7 5.687 0.269 -11.054 61 HB ILE 7 HB ILE 7 7.823 1.731 -9.436 62 HG12 ILE 7 HG11 ILE 7 5.815 2.881 -11.460 63 HG13 ILE 7 HG12 ILE 7 5.423 2.741 -9.722 64 HG21 ILE 7 HG21 ILE 7 8.902 0.752 -11.470 65 HG22 ILE 7 HG22 ILE 7 7.552 1.362 -12.503 66 HG23 ILE 7 HG23 ILE 7 8.684 2.510 -11.699 67 HD11 ILE 7 HD11 ILE 7 6.247 5.010 -10.182 68 HD12 ILE 7 HD12 ILE 7 7.421 4.140 -9.127 69 HD13 ILE 7 HD13 ILE 7 7.777 4.364 -10.882 70 H PHE 8 HN PHE 8 8.243 -0.355 -8.530 71 HA PHE 8 HA PHE 8 9.394 -2.365 -10.288 72 HB2 PHE 8 HB1 PHE 8 10.358 -1.245 -7.574 73 HB3 PHE 8 HB2 PHE 8 11.299 -2.352 -8.647 74 HD1 PHE 8 HD1 PHE 8 11.585 -1.526 -11.144 75 HD2 PHE 8 HD2 PHE 8 10.706 1.058 -7.825 76 HE1 PHE 8 HE1 PHE 8 12.477 0.403 -12.409 77 HE2 PHE 8 HE2 PHE 8 11.608 2.986 -9.090 78 HZ PHE 8 HZ PHE 8 12.488 2.663 -11.385 79 HN1 NH2 9 HN1 NH2 9 9.088 -5.199 -8.055 80 HN2 NH2 9 HN2 NH2 9 10.189 -4.438 -9.160 Start of MODEL 23 1 H1 PHE 1 HT1 PHE 1 7.947 4.525 1.389 2 H2 PHE 1 HT2 PHE 1 8.346 6.172 1.492 3 H3 PHE 1 HT3 PHE 1 6.810 5.633 1.986 4 HA PHE 1 HA PHE 1 6.616 6.676 -0.128 5 HB2 PHE 1 HB1 PHE 1 8.683 4.559 -1.081 6 HB3 PHE 1 HB2 PHE 1 7.785 5.675 -2.172 7 HD1 PHE 1 HD2 PHE 1 8.130 8.168 -1.948 8 HD2 PHE 1 HD1 PHE 1 10.685 5.305 -0.008 9 HE1 PHE 1 HE2 PHE 1 9.890 9.887 -1.728 10 HE2 PHE 1 HE1 PHE 1 12.435 7.033 0.229 11 HZ PHE 1 HZ PHE 1 12.044 9.329 -0.631 12 H PHE 2 HN PHE 2 5.114 5.857 -1.829 13 HA PHE 2 HA PHE 2 4.633 3.030 -1.838 14 HB2 PHE 2 HB1 PHE 2 3.132 3.942 0.085 15 HB3 PHE 2 HB2 PHE 2 2.238 4.879 -1.160 16 HD1 PHE 2 HD2 PHE 2 3.414 1.407 -0.256 17 HD2 PHE 2 HD1 PHE 2 0.484 3.756 -2.348 18 HE1 PHE 2 HE2 PHE 2 2.105 -0.638 -0.722 19 HE2 PHE 2 HE1 PHE 2 -0.823 1.706 -2.815 20 HZ PHE 2 HZ PHE 2 -0.012 -0.495 -2.007 21 H PHE 3 HN PHE 3 5.783 3.864 -3.845 22 HA PHE 3 HA PHE 3 3.789 3.769 -5.822 23 HB2 PHE 3 HB1 PHE 3 4.612 5.668 -7.264 24 HB3 PHE 3 HB2 PHE 3 3.617 6.171 -5.853 25 HD1 PHE 3 HD2 PHE 3 4.683 7.237 -3.882 26 HD2 PHE 3 HD1 PHE 3 6.846 6.463 -7.513 27 HE1 PHE 3 HE2 PHE 3 6.360 8.938 -3.246 28 HE2 PHE 3 HE1 PHE 3 8.533 8.155 -6.870 29 HZ PHE 3 HZ PHE 3 8.297 9.393 -4.732 30 H LEU 4 HN LEU 4 7.234 4.126 -4.941 31 HA LEU 4 HA LEU 4 8.194 2.827 -7.260 32 HB2 LEU 4 HB1 LEU 4 9.434 2.790 -4.442 33 HB3 LEU 4 HB2 LEU 4 10.242 2.318 -5.970 34 HG LEU 4 HG LEU 4 11.144 4.369 -5.512 35 HD11 LEU 4 HD11 LEU 4 10.340 4.287 -7.868 36 HD12 LEU 4 HD12 LEU 4 8.827 5.147 -7.393 37 HD13 LEU 4 HD13 LEU 4 10.418 5.969 -7.230 38 HD21 LEU 4 HD21 LEU 4 10.008 6.420 -4.762 39 HD22 LEU 4 HD22 LEU 4 8.419 5.576 -4.749 40 HD23 LEU 4 HD23 LEU 4 9.729 5.049 -3.630 41 H SER 5 HN SER 5 6.318 1.738 -4.630 42 HA SER 5 HA SER 5 7.177 -0.981 -4.540 43 HB2 SER 5 HB1 SER 5 5.087 -1.271 -3.115 44 HB3 SER 5 HB2 SER 5 6.209 0.009 -2.533 45 HG SER 5 HG SER 5 3.713 0.262 -3.778 46 H ARG 6 HN ARG 6 4.685 0.924 -6.298 47 HA ARG 6 HA ARG 6 3.498 -1.519 -7.320 48 HB2 ARG 6 HB1 ARG 6 1.754 -0.182 -8.268 49 HB3 ARG 6 HB2 ARG 6 2.010 0.290 -6.548 50 HG2 ARG 6 HG1 ARG 6 3.175 2.314 -7.192 51 HG3 ARG 6 HG2 ARG 6 3.079 1.900 -8.943 52 HD2 ARG 6 HD1 ARG 6 0.611 2.059 -8.897 53 HD3 ARG 6 HD2 ARG 6 0.611 2.314 -7.111 54 HE ARG 6 HE ARG 6 1.645 4.233 -9.219 55 HH11 ARG 6 HH22 ARG 6 0.726 3.672 -5.808 56 HH12 ARG 6 HH21 ARG 6 0.788 5.351 -5.397 57 HH21 ARG 6 HH12 ARG 6 1.666 6.454 -8.639 58 HH22 ARG 6 HH11 ARG 6 1.280 6.939 -7.023 59 H ILE 7 HN ILE 7 5.921 0.816 -8.260 60 HA ILE 7 HA ILE 7 5.716 0.241 -11.081 61 HB ILE 7 HB ILE 7 7.811 1.724 -9.426 62 HG12 ILE 7 HG11 ILE 7 5.809 2.849 -11.471 63 HG13 ILE 7 HG12 ILE 7 5.419 2.725 -9.732 64 HG21 ILE 7 HG21 ILE 7 8.900 0.735 -11.464 65 HG22 ILE 7 HG22 ILE 7 7.565 1.369 -12.498 66 HG23 ILE 7 HG23 ILE 7 8.700 2.497 -11.674 67 HD11 ILE 7 HD11 ILE 7 7.429 4.144 -9.166 68 HD12 ILE 7 HD12 ILE 7 7.749 4.360 -10.929 69 HD13 ILE 7 HD13 ILE 7 6.226 4.995 -10.203 70 H PHE 8 HN PHE 8 8.291 -0.262 -8.559 71 HA PHE 8 HA PHE 8 9.420 -2.370 -10.198 72 HB2 PHE 8 HB1 PHE 8 10.405 -1.149 -7.541 73 HB3 PHE 8 HB2 PHE 8 11.316 -2.315 -8.579 74 HD1 PHE 8 HD1 PHE 8 11.723 -1.608 -11.046 75 HD2 PHE 8 HD2 PHE 8 10.594 1.163 -7.962 76 HE1 PHE 8 HE1 PHE 8 12.562 0.270 -12.423 77 HE2 PHE 8 HE2 PHE 8 11.438 3.039 -9.339 78 HZ PHE 8 HZ PHE 8 12.417 2.595 -11.572 79 HN1 NH2 9 HN1 NH2 9 7.985 -3.627 -6.484 80 HN2 NH2 9 HN2 NH2 9 8.456 -1.971 -6.712 Start of MODEL 24 1 H1 PHE 1 HT1 PHE 1 6.255 5.316 2.317 2 H2 PHE 1 HT2 PHE 1 5.393 3.851 2.242 3 H3 PHE 1 HT3 PHE 1 6.937 3.960 1.549 4 HA PHE 1 HA PHE 1 4.504 5.374 0.668 5 HB2 PHE 1 HB1 PHE 1 7.402 5.442 -0.445 6 HB3 PHE 1 HB2 PHE 1 5.977 6.088 -1.335 7 HD1 PHE 1 HD1 PHE 1 4.513 7.856 -0.168 8 HD2 PHE 1 HD2 PHE 1 8.504 6.873 1.100 9 HE1 PHE 1 HE1 PHE 1 4.681 10.029 1.000 10 HE2 PHE 1 HE2 PHE 1 8.666 9.049 2.266 11 HZ PHE 1 HZ PHE 1 6.755 10.629 2.219 12 H PHE 2 HN PHE 2 3.653 4.675 -1.430 13 HA PHE 2 HA PHE 2 4.635 2.071 -2.315 14 HB2 PHE 2 HB1 PHE 2 2.563 1.989 -0.622 15 HB3 PHE 2 HB2 PHE 2 1.597 2.540 -2.022 16 HD1 PHE 2 HD1 PHE 2 1.991 1.066 -4.273 17 HD2 PHE 2 HD2 PHE 2 2.956 -0.245 -0.289 18 HE1 PHE 2 HE1 PHE 2 1.968 -1.281 -5.034 19 HE2 PHE 2 HE2 PHE 2 2.891 -2.594 -1.054 20 HZ PHE 2 HZ PHE 2 2.402 -3.115 -3.428 21 H PHE 3 HN PHE 3 5.617 3.684 -3.840 22 HA PHE 3 HA PHE 3 3.790 3.716 -6.087 23 HB2 PHE 3 HB1 PHE 3 4.604 5.785 -7.045 24 HB3 PHE 3 HB2 PHE 3 3.604 6.064 -5.575 25 HD1 PHE 3 HD2 PHE 3 4.847 6.579 -3.368 26 HD2 PHE 3 HD1 PHE 3 6.674 6.824 -7.251 27 HE1 PHE 3 HE2 PHE 3 6.521 8.183 -2.487 28 HE2 PHE 3 HE1 PHE 3 8.336 8.428 -6.369 29 HZ PHE 3 HZ PHE 3 8.260 9.110 -3.985 30 H LEU 4 HN LEU 4 7.189 3.989 -4.887 31 HA LEU 4 HA LEU 4 8.201 2.851 -7.306 32 HB2 LEU 4 HB1 LEU 4 9.481 2.774 -4.510 33 HB3 LEU 4 HB2 LEU 4 10.275 2.378 -6.065 34 HG LEU 4 HG LEU 4 11.129 4.434 -5.587 35 HD11 LEU 4 HD11 LEU 4 10.201 4.443 -7.908 36 HD12 LEU 4 HD12 LEU 4 8.700 5.246 -7.311 37 HD13 LEU 4 HD13 LEU 4 10.282 6.092 -7.187 38 HD21 LEU 4 HD21 LEU 4 8.407 5.500 -4.638 39 HD22 LEU 4 HD22 LEU 4 9.784 4.970 -3.605 40 HD23 LEU 4 HD23 LEU 4 9.963 6.404 -4.681 41 H SER 5 HN SER 5 6.344 1.643 -4.729 42 HA SER 5 HA SER 5 7.356 -1.100 -4.955 43 HB2 SER 5 HB1 SER 5 6.820 -0.072 -2.672 44 HB3 SER 5 HB2 SER 5 5.095 -0.018 -3.174 45 HG SER 5 HG SER 5 6.797 -2.265 -2.819 46 H ARG 6 HN ARG 6 5.038 1.051 -6.329 47 HA ARG 6 HA ARG 6 3.218 -1.026 -7.190 48 HB2 ARG 6 HB1 ARG 6 2.435 1.331 -6.621 49 HB3 ARG 6 HB2 ARG 6 3.419 1.947 -7.977 50 HG2 ARG 6 HG1 ARG 6 1.105 1.829 -8.687 51 HG3 ARG 6 HG2 ARG 6 2.046 0.609 -9.597 52 HD2 ARG 6 HD1 ARG 6 -0.152 -0.327 -8.929 53 HD3 ARG 6 HD2 ARG 6 1.169 -1.204 -8.045 54 HE ARG 6 HE ARG 6 0.140 1.119 -6.555 55 HH11 ARG 6 HH22 ARG 6 -0.511 -2.302 -7.323 56 HH12 ARG 6 HH21 ARG 6 -1.433 -2.579 -5.884 57 HH21 ARG 6 HH12 ARG 6 -1.096 0.715 -4.645 58 HH22 ARG 6 HH11 ARG 6 -1.778 -0.850 -4.358 59 H ILE 7 HN ILE 7 5.847 1.083 -8.409 60 HA ILE 7 HA ILE 7 5.683 0.194 -11.100 61 HB ILE 7 HB ILE 7 7.853 1.702 -9.566 62 HG12 ILE 7 HG11 ILE 7 5.885 2.865 -11.612 63 HG13 ILE 7 HG12 ILE 7 5.459 2.762 -9.881 64 HG21 ILE 7 HG21 ILE 7 7.493 1.233 -12.611 65 HG22 ILE 7 HG22 ILE 7 8.689 2.357 -11.869 66 HG23 ILE 7 HG23 ILE 7 8.840 0.597 -11.595 67 HD11 ILE 7 HD11 ILE 7 6.391 4.994 -10.358 68 HD12 ILE 7 HD12 ILE 7 7.499 4.088 -9.262 69 HD13 ILE 7 HD13 ILE 7 7.906 4.267 -11.010 70 H PHE 8 HN PHE 8 8.248 -0.237 -8.539 71 HA PHE 8 HA PHE 8 9.299 -2.470 -10.087 72 HB2 PHE 8 HB1 PHE 8 10.457 -1.134 -7.559 73 HB3 PHE 8 HB2 PHE 8 11.308 -2.282 -8.662 74 HD1 PHE 8 HD2 PHE 8 11.463 -1.539 -11.188 75 HD2 PHE 8 HD1 PHE 8 10.670 1.159 -7.939 76 HE1 PHE 8 HE2 PHE 8 12.205 0.365 -12.583 77 HE2 PHE 8 HE1 PHE 8 11.401 3.061 -9.330 78 HZ PHE 8 HZ PHE 8 12.172 2.668 -11.661 79 HN1 NH2 9 HN1 NH2 9 9.049 -4.934 -7.414 80 HN2 NH2 9 HN2 NH2 9 10.160 -4.353 -8.612 Start of MODEL 25 1 H1 PHE 1 HT1 PHE 1 9.281 3.883 0.041 2 H2 PHE 1 HT2 PHE 1 7.754 4.625 -0.005 3 H3 PHE 1 HT3 PHE 1 8.008 3.261 0.976 4 HA PHE 1 HA PHE 1 8.109 3.332 -1.973 5 HB2 PHE 1 HB1 PHE 1 8.612 1.060 0.071 6 HB3 PHE 1 HB2 PHE 1 8.136 0.707 -1.624 7 HD1 PHE 1 HD2 PHE 1 10.810 2.344 0.448 8 HD2 PHE 1 HD1 PHE 1 9.649 0.825 -3.405 9 HE1 PHE 1 HE2 PHE 1 13.141 2.557 -0.344 10 HE2 PHE 1 HE1 PHE 1 11.983 1.035 -4.189 11 HZ PHE 1 HZ PHE 1 13.733 1.907 -2.663 12 H PHE 2 HN PHE 2 5.995 4.188 -2.241 13 HA PHE 2 HA PHE 2 4.043 2.118 -2.035 14 HB2 PHE 2 HB1 PHE 2 3.822 3.553 0.167 15 HB3 PHE 2 HB2 PHE 2 3.353 4.928 -0.894 16 HD1 PHE 2 HD1 PHE 2 2.490 1.212 -0.678 17 HD2 PHE 2 HD2 PHE 2 1.045 5.265 -0.757 18 HE1 PHE 2 HE1 PHE 2 0.169 0.389 -0.551 19 HE2 PHE 2 HE2 PHE 2 -1.280 4.432 -0.600 20 HZ PHE 2 HZ PHE 2 -1.722 1.993 -0.504 21 H PHE 3 HN PHE 3 5.725 3.355 -3.946 22 HA PHE 3 HA PHE 3 3.792 4.150 -5.915 23 HB2 PHE 3 HB1 PHE 3 4.504 6.354 -4.763 24 HB3 PHE 3 HB2 PHE 3 6.194 6.027 -5.276 25 HD1 PHE 3 HD1 PHE 3 2.681 6.125 -6.720 26 HD2 PHE 3 HD2 PHE 3 6.853 6.977 -7.332 27 HE1 PHE 3 HE1 PHE 3 2.163 7.095 -8.933 28 HE2 PHE 3 HE2 PHE 3 6.329 7.945 -9.543 29 HZ PHE 3 HZ PHE 3 3.985 8.003 -10.353 30 H LEU 4 HN LEU 4 7.271 3.992 -4.984 31 HA LEU 4 HA LEU 4 8.139 2.742 -7.382 32 HB2 LEU 4 HB1 LEU 4 9.292 3.118 -4.568 33 HB3 LEU 4 HB2 LEU 4 10.151 2.133 -5.795 34 HG LEU 4 HG LEU 4 10.384 4.040 -7.296 35 HD11 LEU 4 HD11 LEU 4 9.060 5.746 -5.087 36 HD12 LEU 4 HD12 LEU 4 9.984 6.391 -6.495 37 HD13 LEU 4 HD13 LEU 4 8.458 5.486 -6.773 38 HD21 LEU 4 HD21 LEU 4 11.335 4.544 -4.408 39 HD22 LEU 4 HD22 LEU 4 12.120 3.460 -5.615 40 HD23 LEU 4 HD23 LEU 4 12.083 5.244 -5.899 41 H SER 5 HN SER 5 6.438 1.713 -4.573 42 HA SER 5 HA SER 5 7.202 -1.056 -4.656 43 HB2 SER 5 HB1 SER 5 6.293 0.148 -2.585 44 HB3 SER 5 HB2 SER 5 4.685 0.212 -3.390 45 HG SER 5 HG SER 5 4.935 -1.560 -1.983 46 H ARG 6 HN ARG 6 4.903 1.039 -6.318 47 HA ARG 6 HA ARG 6 3.209 -1.103 -7.228 48 HB2 ARG 6 HB1 ARG 6 3.386 1.827 -8.160 49 HB3 ARG 6 HB2 ARG 6 2.057 0.673 -8.519 50 HG2 ARG 6 HG1 ARG 6 1.431 0.615 -6.119 51 HG3 ARG 6 HG2 ARG 6 2.828 1.671 -5.699 52 HD2 ARG 6 HD1 ARG 6 1.887 3.522 -7.102 53 HD3 ARG 6 HD2 ARG 6 0.454 2.506 -7.511 54 HE ARG 6 HE ARG 6 1.192 3.646 -4.803 55 HH11 ARG 6 HH22 ARG 6 -1.148 1.768 -6.745 56 HH12 ARG 6 HH21 ARG 6 -2.421 1.929 -5.582 57 HH21 ARG 6 HH12 ARG 6 -0.517 3.824 -3.285 58 HH22 ARG 6 HH11 ARG 6 -2.063 3.113 -3.610 59 H ILE 7 HN ILE 7 5.841 1.002 -8.423 60 HA ILE 7 HA ILE 7 5.652 0.116 -11.123 61 HB ILE 7 HB ILE 7 7.796 1.711 -9.636 62 HG12 ILE 7 HG11 ILE 7 5.671 2.761 -11.593 63 HG13 ILE 7 HG12 ILE 7 5.387 2.699 -9.830 64 HG21 ILE 7 HG21 ILE 7 8.757 0.633 -11.695 65 HG22 ILE 7 HG22 ILE 7 7.368 1.236 -12.672 66 HG23 ILE 7 HG23 ILE 7 8.553 2.389 -11.957 67 HD11 ILE 7 HD11 ILE 7 7.407 4.133 -9.419 68 HD12 ILE 7 HD12 ILE 7 7.657 4.273 -11.202 69 HD13 ILE 7 HD13 ILE 7 6.168 4.946 -10.443 70 H PHE 8 HN PHE 8 8.211 -0.231 -8.558 71 HA PHE 8 HA PHE 8 9.374 -2.417 -10.103 72 HB2 PHE 8 HB1 PHE 8 10.458 -0.977 -7.595 73 HB3 PHE 8 HB2 PHE 8 11.369 -2.120 -8.658 74 HD1 PHE 8 HD1 PHE 8 11.569 -1.455 -11.174 75 HD2 PHE 8 HD2 PHE 8 10.491 1.319 -8.074 76 HE1 PHE 8 HE1 PHE 8 12.197 0.435 -12.643 77 HE2 PHE 8 HE2 PHE 8 11.114 3.208 -9.546 78 HZ PHE 8 HZ PHE 8 11.964 2.769 -11.835 79 HN1 NH2 9 HN1 NH2 9 9.199 -4.872 -7.431 80 HN2 NH2 9 HN2 NH2 9 10.245 -4.289 -8.688