*HEADER NEUROPEPTIDE 31-DEC-09 SMS20115 *TITLE SUBSTANCE P 40 STRUCTURES IN WATER PH 5.5 298 K NMR DATA & STRUCTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PROTACHYKININ-1; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 58-68; *COMPND 5 SYNONYM: SUBSTANCE P, PPT; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: PURCHASED FROM SIGMA ALDRICH PVT. LTD *KEYWDS SUBSTANCE P, WATER, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 40 *AUTHOR A.GAYEN, C.MUKHOPADHYAY set echo=false end set wrnlev=0 end !Restraints dihedral set ! intraresidue i-i assign (residue 1 and name HA) (residue 1 and name HD#) 3 1.2 1 assign (residue 1 and name HB#) (residue 1 and name HD#) 3 1.2 .5 assign (residue 1 and name HA) (residue 1 and name HG#) 3 1.2 .5 assign (residue 2 and name HA) (residue 2 and name HB#) 4 2.2 1 assign (residue 2 and name HG#) (residue 2 and name HD#) 3 1.2 .5 assign (residue 2 and name HD#) (residue 2 and name HB#) 4 2.2 0 assign (residue 2 and name HB#) (residue 2 and name HG#) 3 1.2 .5 assign (residue 3 and name HA) (residue 3 and name HB#) 4 2.2 0 assign (residue 3 and name HA) (residue 3 and name HG#) 4 2.2 0 assign (residue 3 and name HN) (residue 3 and name HA) 3 1.2 .5 assign (residue 3 and name HA) (residue 3 and name HD#) 4 2.2 0 assign (residue 3 and name HG#) (residue 3 and name HD#) 4 2.2 0 assign (residue 3 and name HG#) (residue 3 and name HE#) 4 2.2 1 assign (residue 3 and name HD#) (residue 3 and name HE#) 4 2.2 1 assign (residue 3 and name HB#) (residue 3 and name HD#) 4 2.2 1 assign (residue 3 and name HE#) (residue 3 and name HA#) 4 2.2 1 assign (residue 3 and name HB#) (residue 3 and name HG#) 3 1.2 .5 assign (residue 4 and name HA) (residue 4 and name HB#) 3 1.2 .5 assign (residue 4 and name HA) (residue 4 and name HG#) 3 1.2 .5 assign (residue 4 and name HB#) (residue 4 and name HD#) 4 2.2 1 assign (residue 4 and name HB#) (residue 4 and name HG#) 4 2.2 1 assign (residue 5 and name HA) (residue 5 and name HB#) 3 1.2 .5 assign (residue 5 and name HA) (residue 5 and name HG#) 4 2.2 0 assign (residue 5 and name HE21) (residue 5 and name HE22) 4 2.2 0 assign (residue 6 and name HA) (residue 6 and name HB#) 3 1.2 .5 assign (residue 6 and name HB#) (residue 6 and name HG#) 4 2.2 2 assign (residue 6 and name HA) (residue 6 and name HG#) 4 2.2 0 assign (residue 6 and name HE21) (residue 6 and name HE22) 3 1.2 .5 assign (residue 6 and name HB#) (residue 6 and name HG#) 4 2.2 0 assign (residue 6 and name HG#) (residue 6 and name HE21) 4 2.2 0 assign (residue 6 and name HB#) (residue 6 and name HE22) 4 2.2 1 assign (residue 7 and name HA) (residue 7 and name HB#) 3 1.2 .5 assign (residue 7 and name HB#) (residue 7 and name HD#) 4 2.2 0 assign (residue 7 and name HA) (residue 7 and name HN) 3 1.2 .5 assign (residue 7 and name HB#) (residue 7 and name HD#) 4 2.2 0 assign (residue 7 and name HD#) (residue 7 and name HE#) 4 2.2 0 assign (residue 8 and name HA) (residue 8 and name HN) 3 1.2 .5 assign (residue 8 and name HA) (residue 8 and name HD#) 4 2.2 0 assign (residue 8 and name HB#) (residue 8 and name HD#) 3 1.2 .5 assign (residue 8 and name HA) (residue 8 and name HB#) 3 1.2 .5 assign (residue 9 and name HA#) (residue 9 and name HN) 3 1.2 .5 assign (residue 10 and name HA) (residue 10 and name HN) 4 2.2 0 assign (residue 10 and name HA) (residue 10 and name HB#) 4 2.2 0 assign (residue 10 and name HB#) (residue 10 and name HD#) 4 2.2 1 assign (residue 10 and name HG#) (residue 10 and name HD#) 4 2.2 1 assign (residue 10 and name HA) (residue 10 and name HD#) 4 2.2 1 assign (residue 10 and name HA) (residue 10 and name HG#) 4 2.2 0 assign (residue 11 and name HA) (residue 11 and name HB#) 4 2.2 1 assign (residue 11 and name HA) (residue 11 and name HN) 3 1.2 .5 assign (residue 11 and name HB#) (residue 11 and name HG#) 4 2.2 0 ! interresidue i-j assign (residue 1 and name HD#) (residue 2 and name HD#) 4 2.2 2 assign (residue 3 and name HD#) (residue 2 and name HD#) 4 2.2 2 assign (residue 1 and name HA) (residue 3 and name HD#) 4 2.2 2 assign (residue 1 and name HA) (residue 2 and name HD#) 4 2.2 0 assign (residue 2 and name HA) (residue 3 and name HA) 4 2.2 1 assign (residue 3 and name HA) (residue 4 and name HD#) 4 2.2 0 assign (residue 3 and name HA) (residue 1 and name HD#) 4 2.2 0 assign (residue 2 and name HG#) (residue 4 and name HA) 4 2.2 1 assign (residue 4 and name HA) (residue 5 and name HN) 4 2.2 1 assign (residue 4 and name HB#) (residue 5 and name HA) 4 2.2 1 assign (residue 4 and name HG#) (residue 5 and name HA) 4 2.2 1 assign (residue 4 and name HG#) (residue 6 and name HG#) 4 2.2 1 assign (residue 6 and name HA) (residue 7 and name HN) 4 2.2 1 assign (residue 6 and name HA) (residue 8 and name HN) 4 2.2 1 assign (residue 7 and name HA) (residue 9 and name HN) 4 2.2 1 assign (residue 8 and name HA) (residue 9 and name HN) 4 2.2 2 assign (residue 7 and name HA) (residue 10 and name HN) 4 2.2 0 assign (residue 8 and name HA) (residue 10 and name HN) 4 2.2 0 assign (residue 10 and name HA) (residue 11 and name HN) 4 2.2 1 set echo=true end set wrnlev=5 end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 1H ARG 1 9.914 -3.276 10.707 2 H2 ARG 1 2H ARG 1 9.674 -2.143 9.465 3 H3 ARG 1 3H ARG 1 10.162 -3.725 9.091 4 HA ARG 1 HA ARG 1 8.105 -4.493 9.091 5 HB2 ARG 1 1HB ARG 1 8.126 -4.545 11.535 6 HB3 ARG 1 2HB ARG 1 7.740 -2.833 11.605 7 HG2 ARG 1 1HG ARG 1 5.835 -4.601 11.971 8 HG3 ARG 1 2HG ARG 1 5.497 -3.180 11.004 9 HD2 ARG 1 1HD ARG 1 5.719 -4.434 8.950 10 HD3 ARG 1 2HD ARG 1 6.383 -5.823 9.811 11 HE ARG 1 HE ARG 1 3.773 -5.126 10.761 12 HH11 ARG 1 1HH1 ARG 1 5.546 -6.696 8.240 13 HH12 ARG 1 2HH1 ARG 1 4.261 -7.778 7.821 14 HH21 ARG 1 1HH2 ARG 1 2.083 -6.543 10.218 15 HH22 ARG 1 2HH2 ARG 1 2.300 -7.692 8.941 16 HA PRO 2 HA PRO 2 7.054 -0.228 7.338 17 HB2 PRO 2 1HB PRO 2 7.528 -0.838 4.699 18 HB3 PRO 2 2HB PRO 2 8.779 -0.190 5.779 19 HG2 PRO 2 1HG PRO 2 8.264 -3.026 4.978 20 HG3 PRO 2 2HG PRO 2 9.806 -2.151 5.090 21 HD2 PRO 2 1HD PRO 2 8.993 -3.834 7.049 22 HD3 PRO 2 2HD PRO 2 9.911 -2.356 7.419 23 H LYS 3 H LYS 3 4.962 0.150 6.569 24 HA LYS 3 HA LYS 3 3.150 -2.011 6.591 25 HB2 LYS 3 1HB LYS 3 2.644 0.678 5.304 26 HB3 LYS 3 2HB LYS 3 1.458 -0.416 6.016 27 HG2 LYS 3 1HG LYS 3 3.678 0.992 7.533 28 HG3 LYS 3 2HG LYS 3 1.978 1.462 7.540 29 HD2 LYS 3 1HD LYS 3 1.529 -0.982 8.320 30 HD3 LYS 3 2HD LYS 3 3.251 -1.018 8.702 31 HE2 LYS 3 1HE LYS 3 1.261 1.014 9.759 32 HE3 LYS 3 2HE LYS 3 1.914 -0.349 10.670 33 HZ1 LYS 3 3HZ LYS 3 4.031 0.564 10.681 34 HZ2 LYS 3 1HZ LYS 3 3.031 1.916 10.934 35 HZ3 LYS 3 2HZ LYS 3 3.698 1.630 9.400 36 HA PRO 4 HA PRO 4 3.692 -3.492 2.435 37 HB2 PRO 4 1HB PRO 4 1.290 -4.710 1.987 38 HB3 PRO 4 2HB PRO 4 2.495 -5.368 3.116 39 HG2 PRO 4 1HG PRO 4 0.102 -3.666 3.705 40 HG3 PRO 4 2HG PRO 4 0.626 -5.168 4.496 41 HD2 PRO 4 1HD PRO 4 1.169 -2.764 5.592 42 HD3 PRO 4 2HD PRO 4 2.344 -4.097 5.685 43 H GLN 5 H GLN 5 3.171 -2.957 0.273 44 HA GLN 5 HA GLN 5 1.922 -0.414 -0.095 45 HB2 GLN 5 1HB GLN 5 3.803 -1.198 -1.504 46 HB3 GLN 5 2HB GLN 5 2.764 -2.456 -2.168 47 HG2 GLN 5 1HG GLN 5 1.231 -0.753 -3.057 48 HG3 GLN 5 2HG GLN 5 2.225 0.523 -2.356 49 HE21 GLN 5 2HE2 GLN 5 3.613 1.446 -3.854 50 HE22 GLN 5 1HE2 GLN 5 4.298 0.632 -5.184 51 H GLN 6 H GLN 6 -0.126 0.073 -0.626 52 HA GLN 6 HA GLN 6 -2.030 -2.162 -0.996 53 HB2 GLN 6 1HB GLN 6 -2.417 0.721 -0.166 54 HB3 GLN 6 2HB GLN 6 -3.740 -0.408 -0.458 55 HG2 GLN 6 1HG GLN 6 -2.885 -1.902 1.283 56 HG3 GLN 6 2HG GLN 6 -1.505 -0.840 1.544 57 HE21 GLN 6 2HE2 GLN 6 -2.725 -1.046 3.840 58 HE22 GLN 6 1HE2 GLN 6 -3.827 0.212 4.160 59 H PHE 7 H PHE 7 -2.563 -2.602 -3.028 60 HA PHE 7 HA PHE 7 -2.049 -0.915 -5.240 61 HB2 PHE 7 1HB PHE 7 -3.855 -3.322 -4.929 62 HB3 PHE 7 2HB PHE 7 -3.531 -2.533 -6.473 63 HD1 PHE 7 HD1 PHE 7 -1.266 -2.558 -7.457 64 HD2 PHE 7 HD2 PHE 7 -2.156 -4.632 -3.803 65 HE1 PHE 7 HE1 PHE 7 0.852 -3.831 -7.664 66 HE2 PHE 7 HE2 PHE 7 -0.037 -5.905 -4.010 67 HZ PHE 7 HZ PHE 7 1.467 -5.502 -5.939 68 H PHE 8 H PHE 8 -4.978 -1.585 -3.370 69 HA PHE 8 HA PHE 8 -6.752 -0.045 -4.950 70 HB2 PHE 8 1HB PHE 8 -6.866 -0.874 -2.043 71 HB3 PHE 8 2HB PHE 8 -8.193 -0.082 -2.893 72 HD1 PHE 8 HD1 PHE 8 -9.217 -1.189 -4.911 73 HD2 PHE 8 HD2 PHE 8 -6.404 -3.197 -2.361 74 HE1 PHE 8 HE1 PHE 8 -9.929 -3.372 -5.847 75 HE2 PHE 8 HE2 PHE 8 -7.115 -5.380 -3.295 76 HZ PHE 8 HZ PHE 8 -8.877 -5.469 -5.039 77 H GLY 9 H GLY 9 -4.655 0.738 -2.235 78 HA2 GLY 9 1HA GLY 9 -5.656 3.288 -1.615 79 HA3 GLY 9 2HA GLY 9 -4.001 2.753 -1.333 80 H LEU 10 H LEU 10 -3.479 2.192 -4.152 81 HA LEU 10 HA LEU 10 -2.546 4.767 -4.933 82 HB2 LEU 10 1HB LEU 10 -1.384 2.686 -5.548 83 HB3 LEU 10 2HB LEU 10 -2.755 2.205 -6.545 84 HG LEU 10 HG LEU 10 -1.648 4.922 -7.134 85 HD11 LEU 10 1HD1 LEU 10 -0.097 2.412 -7.851 86 HD12 LEU 10 2HD1 LEU 10 0.433 3.661 -6.723 87 HD13 LEU 10 3HD1 LEU 10 0.247 4.042 -8.435 88 HD21 LEU 10 3HD2 LEU 10 -3.471 3.514 -8.404 89 HD22 LEU 10 1HD2 LEU 10 -2.092 2.668 -9.097 90 HD23 LEU 10 2HD2 LEU 10 -2.276 4.405 -9.342 91 H MET 11 H MET 11 -3.470 6.296 -6.155 92 HA MET 11 HA MET 11 -6.206 5.860 -7.109 93 HB2 MET 11 1HB MET 11 -5.620 7.883 -5.774 94 HB3 MET 11 2HB MET 11 -4.553 8.395 -7.081 95 HG2 MET 11 1HG MET 11 -6.443 8.453 -8.639 96 HG3 MET 11 2HG MET 11 -7.525 7.868 -7.372 97 HE1 MET 11 3HE MET 11 -9.066 11.149 -6.894 98 HE2 MET 11 1HE MET 11 -9.033 9.570 -6.115 99 HE3 MET 11 2HE MET 11 -9.071 9.692 -7.880 Start of MODEL 2 1 H1 ARG 1 1H ARG 1 9.865 -2.989 9.948 2 H2 ARG 1 2H ARG 1 9.203 -4.547 9.790 3 H3 ARG 1 3H ARG 1 9.454 -3.880 11.331 4 HA ARG 1 HA ARG 1 7.095 -3.887 10.351 5 HB2 ARG 1 1HB ARG 1 8.204 -2.584 12.377 6 HB3 ARG 1 2HB ARG 1 8.000 -1.183 11.331 7 HG2 ARG 1 1HG ARG 1 5.732 -3.085 12.012 8 HG3 ARG 1 2HG ARG 1 6.083 -1.630 12.937 9 HD2 ARG 1 1HD ARG 1 5.899 -0.331 10.759 10 HD3 ARG 1 2HD ARG 1 5.271 -1.806 10.028 11 HE ARG 1 HE ARG 1 3.292 -1.544 11.263 12 HH11 ARG 1 1HH1 ARG 1 5.729 0.740 12.196 13 HH12 ARG 1 2HH1 ARG 1 4.642 1.726 13.113 14 HH21 ARG 1 1HH2 ARG 1 1.871 -0.252 12.480 15 HH22 ARG 1 2HH2 ARG 1 2.467 1.166 13.275 16 HA PRO 2 HA PRO 2 8.308 -1.352 6.531 17 HB2 PRO 2 1HB PRO 2 7.658 -3.248 4.652 18 HB3 PRO 2 2HB PRO 2 9.273 -3.122 5.380 19 HG2 PRO 2 1HG PRO 2 7.014 -4.945 6.105 20 HG3 PRO 2 2HG PRO 2 8.738 -5.317 5.912 21 HD2 PRO 2 1HD PRO 2 7.639 -4.960 8.357 22 HD3 PRO 2 2HD PRO 2 9.298 -4.425 8.000 23 H LYS 3 H LYS 3 6.773 -0.279 5.222 24 HA LYS 3 HA LYS 3 4.129 -0.222 6.183 25 HB2 LYS 3 1HB LYS 3 4.859 0.737 3.421 26 HB3 LYS 3 2HB LYS 3 3.713 1.433 4.566 27 HG2 LYS 3 1HG LYS 3 6.736 1.432 4.804 28 HG3 LYS 3 2HG LYS 3 5.698 2.824 4.512 29 HD2 LYS 3 1HD LYS 3 4.571 2.332 6.726 30 HD3 LYS 3 2HD LYS 3 5.833 1.137 7.024 31 HE2 LYS 3 1HE LYS 3 6.339 3.361 8.048 32 HE3 LYS 3 2HE LYS 3 7.556 2.850 6.880 33 HZ1 LYS 3 3HZ LYS 3 6.436 5.237 6.820 34 HZ2 LYS 3 1HZ LYS 3 5.321 4.404 5.848 35 HZ3 LYS 3 2HZ LYS 3 6.960 4.439 5.416 36 HA PRO 4 HA PRO 4 2.464 -3.726 3.977 37 HB2 PRO 4 1HB PRO 4 -0.201 -3.154 4.036 38 HB3 PRO 4 2HB PRO 4 0.695 -3.654 5.483 39 HG2 PRO 4 1HG PRO 4 -0.019 -0.893 4.576 40 HG3 PRO 4 2HG PRO 4 -0.197 -1.622 6.187 41 HD2 PRO 4 1HD PRO 4 1.883 -0.004 5.603 42 HD3 PRO 4 2HD PRO 4 2.086 -1.408 6.677 43 H GLN 5 H GLN 5 1.956 -4.277 1.867 44 HA GLN 5 HA GLN 5 2.097 -2.214 -0.112 45 HB2 GLN 5 1HB GLN 5 1.427 -5.160 -0.373 46 HB3 GLN 5 2HB GLN 5 1.741 -4.071 -1.726 47 HG2 GLN 5 1HG GLN 5 3.702 -4.626 0.521 48 HG3 GLN 5 2HG GLN 5 3.755 -5.396 -1.065 49 HE21 GLN 5 2HE2 GLN 5 5.423 -3.160 0.511 50 HE22 GLN 5 1HE2 GLN 5 5.705 -2.015 -0.716 51 H GLN 6 H GLN 6 0.477 -1.250 -1.266 52 HA GLN 6 HA GLN 6 -2.246 -2.304 -1.118 53 HB2 GLN 6 1HB GLN 6 -2.995 0.117 -0.453 54 HB3 GLN 6 2HB GLN 6 -2.452 -0.995 0.803 55 HG2 GLN 6 1HG GLN 6 -0.229 -0.012 0.788 56 HG3 GLN 6 2HG GLN 6 -0.658 1.022 -0.572 57 HE21 GLN 6 2HE2 GLN 6 0.186 2.503 1.477 58 HE22 GLN 6 1HE2 GLN 6 -1.096 3.176 2.376 59 H PHE 7 H PHE 7 -2.141 -2.567 -3.333 60 HA PHE 7 HA PHE 7 -1.370 -0.538 -5.168 61 HB2 PHE 7 1HB PHE 7 -1.390 -2.864 -5.859 62 HB3 PHE 7 2HB PHE 7 -3.123 -2.982 -5.534 63 HD1 PHE 7 HD1 PHE 7 -0.627 -1.070 -7.575 64 HD2 PHE 7 HD2 PHE 7 -4.678 -2.455 -7.220 65 HE1 PHE 7 HE1 PHE 7 -1.116 -0.230 -9.859 66 HE2 PHE 7 HE2 PHE 7 -5.165 -1.615 -9.503 67 HZ PHE 7 HZ PHE 7 -3.384 -0.504 -10.819 68 H PHE 8 H PHE 8 -4.456 -1.512 -3.760 69 HA PHE 8 HA PHE 8 -6.144 0.094 -5.337 70 HB2 PHE 8 1HB PHE 8 -7.819 -0.309 -3.673 71 HB3 PHE 8 2HB PHE 8 -6.839 -1.769 -3.785 72 HD1 PHE 8 HD1 PHE 8 -5.198 -2.331 -2.022 73 HD2 PHE 8 HD2 PHE 8 -7.755 1.104 -1.705 74 HE1 PHE 8 HE1 PHE 8 -4.662 -2.152 0.394 75 HE2 PHE 8 HE2 PHE 8 -7.223 1.283 0.709 76 HZ PHE 8 HZ PHE 8 -5.676 -0.347 1.759 77 H GLY 9 H GLY 9 -3.788 1.016 -3.106 78 HA2 GLY 9 1HA GLY 9 -4.955 3.268 -1.872 79 HA3 GLY 9 2HA GLY 9 -3.232 3.033 -2.142 80 H LEU 10 H LEU 10 -3.377 2.843 -5.005 81 HA LEU 10 HA LEU 10 -3.263 5.611 -5.666 82 HB2 LEU 10 1HB LEU 10 -1.831 3.988 -6.791 83 HB3 LEU 10 2HB LEU 10 -3.241 3.141 -7.420 84 HG LEU 10 HG LEU 10 -3.863 5.097 -8.752 85 HD11 LEU 10 1HD1 LEU 10 -1.586 6.369 -7.238 86 HD12 LEU 10 2HD1 LEU 10 -3.206 6.998 -7.535 87 HD13 LEU 10 3HD1 LEU 10 -2.024 6.966 -8.839 88 HD21 LEU 10 3HD2 LEU 10 -2.315 3.517 -9.775 89 HD22 LEU 10 1HD2 LEU 10 -0.943 4.319 -9.008 90 HD23 LEU 10 2HD2 LEU 10 -1.867 5.153 -10.258 91 H MET 11 H MET 11 -4.793 6.929 -6.446 92 HA MET 11 HA MET 11 -7.500 5.879 -6.831 93 HB2 MET 11 1HB MET 11 -6.386 8.682 -6.658 94 HB3 MET 11 2HB MET 11 -8.085 8.322 -6.959 95 HG2 MET 11 1HG MET 11 -8.180 7.036 -4.848 96 HG3 MET 11 2HG MET 11 -6.492 7.434 -4.536 97 HE1 MET 11 3HE MET 11 -5.527 9.496 -4.104 98 HE2 MET 11 1HE MET 11 -6.306 10.997 -3.610 99 HE3 MET 11 2HE MET 11 -6.170 10.590 -5.327 Start of MODEL 3 1 H1 ARG 1 1H ARG 1 8.043 3.108 6.749 2 H2 ARG 1 2H ARG 1 6.917 3.417 5.515 3 H3 ARG 1 3H ARG 1 8.226 2.373 5.231 4 HA ARG 1 HA ARG 1 7.294 0.636 6.305 5 HB2 ARG 1 1HB ARG 1 7.108 2.330 8.365 6 HB3 ARG 1 2HB ARG 1 5.400 2.306 7.942 7 HG2 ARG 1 1HG ARG 1 7.081 -0.165 8.490 8 HG3 ARG 1 2HG ARG 1 5.986 0.585 9.649 9 HD2 ARG 1 1HD ARG 1 4.123 0.256 7.984 10 HD3 ARG 1 2HD ARG 1 5.244 -0.677 6.998 11 HE ARG 1 HE ARG 1 5.095 -1.623 9.713 12 HH11 ARG 1 1HH2 ARG 1 3.648 -1.660 6.572 13 HH12 ARG 1 2HH2 ARG 1 2.895 -3.206 6.783 14 HH21 ARG 1 1HH1 ARG 1 4.113 -3.654 10.000 15 HH22 ARG 1 2HH1 ARG 1 3.162 -4.336 8.723 16 HA PRO 2 HA PRO 2 3.839 2.010 3.382 17 HB2 PRO 2 1HB PRO 2 4.621 0.513 1.217 18 HB3 PRO 2 2HB PRO 2 5.202 2.165 1.512 19 HG2 PRO 2 1HG PRO 2 6.533 -0.443 2.134 20 HG3 PRO 2 2HG PRO 2 7.222 1.025 1.410 21 HD2 PRO 2 1HD PRO 2 7.573 0.440 4.031 22 HD3 PRO 2 2HD PRO 2 7.404 2.120 3.471 23 H LYS 3 H LYS 3 1.988 0.755 2.969 24 HA LYS 3 HA LYS 3 1.642 -1.552 4.527 25 HB2 LYS 3 1HB LYS 3 -0.072 -0.938 2.124 26 HB3 LYS 3 2HB LYS 3 -0.545 -1.657 3.663 27 HG2 LYS 3 1HG LYS 3 0.282 1.218 3.179 28 HG3 LYS 3 2HG LYS 3 -1.316 0.637 3.641 29 HD2 LYS 3 1HD LYS 3 -0.219 -0.328 5.735 30 HD3 LYS 3 2HD LYS 3 1.210 0.614 5.303 31 HE2 LYS 3 1HE LYS 3 -0.134 2.679 5.325 32 HE3 LYS 3 2HE LYS 3 -1.570 1.744 5.744 33 HZ1 LYS 3 3HZ LYS 3 -0.599 1.115 7.801 34 HZ2 LYS 3 1HZ LYS 3 -0.427 2.797 7.663 35 HZ3 LYS 3 2HZ LYS 3 0.905 1.783 7.379 36 HA PRO 4 HA PRO 4 3.451 -4.651 1.940 37 HB2 PRO 4 1HB PRO 4 2.050 -6.887 2.704 38 HB3 PRO 4 2HB PRO 4 3.276 -6.108 3.725 39 HG2 PRO 4 1HG PRO 4 0.299 -5.832 3.815 40 HG3 PRO 4 2HG PRO 4 1.449 -6.041 5.150 41 HD2 PRO 4 1HD PRO 4 0.435 -3.606 4.508 42 HD3 PRO 4 2HD PRO 4 2.090 -3.797 5.127 43 H GLN 5 H GLN 5 0.413 -6.349 1.960 44 HA GLN 5 HA GLN 5 0.314 -6.569 -0.855 45 HB2 GLN 5 1HB GLN 5 -1.747 -7.115 1.287 46 HB3 GLN 5 2HB GLN 5 -2.019 -7.459 -0.420 47 HG2 GLN 5 1HG GLN 5 -1.212 -9.489 0.591 48 HG3 GLN 5 2HG GLN 5 0.100 -8.841 -0.392 49 HE21 GLN 5 2HE2 GLN 5 1.913 -9.544 0.815 50 HE22 GLN 5 1HE2 GLN 5 2.179 -9.122 2.442 51 H GLN 6 H GLN 6 -1.451 -4.472 1.403 52 HA GLN 6 HA GLN 6 -3.221 -3.363 -0.501 53 HB2 GLN 6 1HB GLN 6 -2.163 -2.280 2.113 54 HB3 GLN 6 2HB GLN 6 -3.426 -1.493 1.170 55 HG2 GLN 6 1HG GLN 6 -4.836 -3.483 1.337 56 HG3 GLN 6 2HG GLN 6 -3.558 -4.341 2.196 57 HE21 GLN 6 2HE2 GLN 6 -3.326 -1.204 3.259 58 HE22 GLN 6 1HE2 GLN 6 -4.328 -1.300 4.632 59 H PHE 7 H PHE 7 -2.799 -2.095 -2.175 60 HA PHE 7 HA PHE 7 -0.915 0.088 -1.993 61 HB2 PHE 7 1HB PHE 7 0.595 -1.790 -2.533 62 HB3 PHE 7 2HB PHE 7 -0.385 -2.160 -3.952 63 HD1 PHE 7 HD1 PHE 7 1.709 0.481 -2.364 64 HD2 PHE 7 HD2 PHE 7 -0.122 -0.939 -5.982 65 HE1 PHE 7 HE1 PHE 7 2.958 2.183 -3.665 66 HE2 PHE 7 HE2 PHE 7 1.127 0.764 -7.281 67 HZ PHE 7 HZ PHE 7 2.668 2.324 -6.123 68 H PHE 8 H PHE 8 -3.551 -1.533 -3.333 69 HA PHE 8 HA PHE 8 -3.767 -0.136 -5.818 70 HB2 PHE 8 1HB PHE 8 -5.851 -1.552 -4.139 71 HB3 PHE 8 2HB PHE 8 -6.118 -0.955 -5.777 72 HD1 PHE 8 HD1 PHE 8 -4.782 -1.890 -7.680 73 HD2 PHE 8 HD2 PHE 8 -4.627 -3.570 -3.730 74 HE1 PHE 8 HE1 PHE 8 -3.777 -3.963 -8.601 75 HE2 PHE 8 HE2 PHE 8 -3.624 -5.642 -4.651 76 HZ PHE 8 HZ PHE 8 -3.199 -5.839 -7.085 77 H GLY 9 H GLY 9 -3.732 2.040 -5.706 78 HA2 GLY 9 1HA GLY 9 -4.900 4.079 -5.604 79 HA3 GLY 9 2HA GLY 9 -6.007 3.374 -4.432 80 H LEU 10 H LEU 10 -3.745 2.308 -2.820 81 HA LEU 10 HA LEU 10 -3.415 4.564 -1.099 82 HB2 LEU 10 1HB LEU 10 -2.302 1.763 -1.115 83 HB3 LEU 10 2HB LEU 10 -1.774 2.943 0.078 84 HG LEU 10 HG LEU 10 -3.702 1.426 0.787 85 HD11 LEU 10 1HD1 LEU 10 -4.681 3.081 2.110 86 HD12 LEU 10 2HD1 LEU 10 -4.621 4.295 0.838 87 HD13 LEU 10 3HD1 LEU 10 -3.146 3.830 1.684 88 HD21 LEU 10 3HD2 LEU 10 -5.892 1.814 -0.102 89 HD22 LEU 10 1HD2 LEU 10 -4.826 1.588 -1.488 90 HD23 LEU 10 2HD2 LEU 10 -5.342 3.210 -1.027 91 H MET 11 H MET 11 -1.730 5.942 -0.855 92 HA MET 11 HA MET 11 0.310 5.948 -2.948 93 HB2 MET 11 1HB MET 11 -0.414 7.924 -0.777 94 HB3 MET 11 2HB MET 11 0.920 8.156 -1.909 95 HG2 MET 11 1HG MET 11 -0.652 7.990 -3.804 96 HG3 MET 11 2HG MET 11 -1.987 7.749 -2.676 97 HE1 MET 11 3HE MET 11 0.593 11.438 -3.353 98 HE2 MET 11 1HE MET 11 -0.126 10.565 -4.713 99 HE3 MET 11 2HE MET 11 0.976 9.739 -3.615 Start of MODEL 4 1 H1 ARG 1 1H ARG 1 8.798 -4.970 10.900 2 H2 ARG 1 2H ARG 1 8.905 -3.305 10.574 3 H3 ARG 1 3H ARG 1 9.230 -4.438 9.349 4 HA ARG 1 HA ARG 1 6.971 -5.138 9.282 5 HB2 ARG 1 1HB ARG 1 6.490 -4.986 11.666 6 HB3 ARG 1 2HB ARG 1 6.662 -3.239 11.626 7 HG2 ARG 1 1HG ARG 1 4.266 -4.247 11.613 8 HG3 ARG 1 2HG ARG 1 4.608 -2.939 10.496 9 HD2 ARG 1 1HD ARG 1 3.346 -4.888 9.500 10 HD3 ARG 1 2HD ARG 1 4.828 -4.475 8.648 11 HE ARG 1 HE ARG 1 5.645 -6.568 9.231 12 HH11 ARG 1 1HH1 ARG 1 3.048 -5.642 11.322 13 HH12 ARG 1 2HH1 ARG 1 2.987 -7.165 12.146 14 HH21 ARG 1 1HH2 ARG 1 5.569 -8.566 10.304 15 HH22 ARG 1 2HH2 ARG 1 4.415 -8.820 11.571 16 HA PRO 2 HA PRO 2 7.594 -1.007 7.133 17 HB2 PRO 2 1HB PRO 2 7.849 -1.996 4.587 18 HB3 PRO 2 2HB PRO 2 9.227 -1.812 5.693 19 HG2 PRO 2 1HG PRO 2 7.625 -4.259 5.063 20 HG3 PRO 2 2HG PRO 2 9.385 -4.074 5.214 21 HD2 PRO 2 1HD PRO 2 7.884 -5.101 7.222 22 HD3 PRO 2 2HD PRO 2 9.326 -4.116 7.550 23 H LYS 3 H LYS 3 5.880 0.111 6.186 24 HA LYS 3 HA LYS 3 3.329 -1.089 6.285 25 HB2 LYS 3 1HB LYS 3 4.357 1.506 5.142 26 HB3 LYS 3 2HB LYS 3 2.667 1.039 4.949 27 HG2 LYS 3 1HG LYS 3 3.025 2.458 6.964 28 HG3 LYS 3 2HG LYS 3 2.405 0.861 7.375 29 HD2 LYS 3 1HD LYS 3 4.517 0.111 8.143 30 HD3 LYS 3 2HD LYS 3 5.371 1.433 7.348 31 HE2 LYS 3 1HE LYS 3 3.409 1.797 9.631 32 HE3 LYS 3 2HE LYS 3 5.161 1.749 9.824 33 HZ1 LYS 3 3HZ LYS 3 5.209 3.889 9.328 34 HZ2 LYS 3 1HZ LYS 3 3.535 3.910 9.040 35 HZ3 LYS 3 2HZ LYS 3 4.607 3.545 7.776 36 HA PRO 4 HA PRO 4 3.259 -3.116 2.336 37 HB2 PRO 4 1HB PRO 4 0.580 -3.264 1.858 38 HB3 PRO 4 2HB PRO 4 1.366 -4.212 3.143 39 HG2 PRO 4 1HG PRO 4 -0.069 -1.589 3.356 40 HG3 PRO 4 2HG PRO 4 -0.274 -3.058 4.337 41 HD2 PRO 4 1HD PRO 4 1.238 -1.007 5.222 42 HD3 PRO 4 2HD PRO 4 1.712 -2.695 5.534 43 H GLN 5 H GLN 5 2.683 -2.769 0.053 44 HA GLN 5 HA GLN 5 3.019 -0.081 -0.759 45 HB2 GLN 5 1HB GLN 5 2.126 -2.525 -2.308 46 HB3 GLN 5 2HB GLN 5 2.501 -0.969 -3.048 47 HG2 GLN 5 1HG GLN 5 4.782 -1.070 -2.112 48 HG3 GLN 5 2HG GLN 5 4.410 -2.624 -1.370 49 HE21 GLN 5 2HE2 GLN 5 5.535 -4.162 -2.585 50 HE22 GLN 5 1HE2 GLN 5 5.506 -4.255 -4.286 51 H GLN 6 H GLN 6 0.197 -2.162 -0.432 52 HA GLN 6 HA GLN 6 -2.052 -1.706 -0.428 53 HB2 GLN 6 1HB GLN 6 -1.199 0.071 1.197 54 HB3 GLN 6 2HB GLN 6 -1.296 1.205 -0.149 55 HG2 GLN 6 1HG GLN 6 -3.369 1.366 1.064 56 HG3 GLN 6 2HG GLN 6 -3.706 0.519 -0.442 57 HE21 GLN 6 2HE2 GLN 6 -5.067 -1.234 -0.093 58 HE22 GLN 6 1HE2 GLN 6 -5.050 -2.222 1.291 59 H PHE 7 H PHE 7 -2.033 -2.346 -2.687 60 HA PHE 7 HA PHE 7 -1.770 -0.502 -4.822 61 HB2 PHE 7 1HB PHE 7 -3.169 -3.173 -4.618 62 HB3 PHE 7 2HB PHE 7 -3.002 -2.273 -6.125 63 HD1 PHE 7 HD1 PHE 7 -0.785 -1.882 -7.129 64 HD2 PHE 7 HD2 PHE 7 -1.256 -4.233 -3.565 65 HE1 PHE 7 HE1 PHE 7 1.512 -2.775 -7.416 66 HE2 PHE 7 HE2 PHE 7 1.039 -5.126 -3.852 67 HZ PHE 7 HZ PHE 7 2.425 -4.397 -5.777 68 H PHE 8 H PHE 8 -4.534 -1.556 -2.893 69 HA PHE 8 HA PHE 8 -6.591 -0.461 -4.449 70 HB2 PHE 8 1HB PHE 8 -7.020 -1.987 -2.588 71 HB3 PHE 8 2HB PHE 8 -6.443 -0.778 -1.443 72 HD1 PHE 8 HD1 PHE 8 -9.052 -1.466 -4.013 73 HD2 PHE 8 HD2 PHE 8 -7.861 0.980 -0.688 74 HE1 PHE 8 HE1 PHE 8 -11.314 -0.449 -3.951 75 HE2 PHE 8 HE2 PHE 8 -10.123 1.994 -0.625 76 HZ PHE 8 HZ PHE 8 -11.849 1.280 -2.256 77 H GLY 9 H GLY 9 -4.664 0.986 -1.852 78 HA2 GLY 9 1HA GLY 9 -6.004 3.447 -1.687 79 HA3 GLY 9 2HA GLY 9 -4.320 3.180 -1.245 80 H LEU 10 H LEU 10 -3.585 2.261 -3.941 81 HA LEU 10 HA LEU 10 -2.899 4.795 -5.053 82 HB2 LEU 10 1HB LEU 10 -1.449 2.830 -5.311 83 HB3 LEU 10 2HB LEU 10 -2.699 2.017 -6.247 84 HG LEU 10 HG LEU 10 -2.558 3.761 -7.981 85 HD11 LEU 10 1HD1 LEU 10 -0.431 5.299 -7.719 86 HD12 LEU 10 2HD1 LEU 10 -0.654 4.994 -5.998 87 HD13 LEU 10 3HD1 LEU 10 -1.939 5.761 -6.934 88 HD21 LEU 10 3HD2 LEU 10 -1.053 1.742 -8.002 89 HD22 LEU 10 1HD2 LEU 10 0.202 2.736 -7.263 90 HD23 LEU 10 2HD2 LEU 10 -0.397 3.127 -8.873 91 H MET 11 H MET 11 -3.897 5.993 -6.564 92 HA MET 11 HA MET 11 -6.561 5.271 -7.392 93 HB2 MET 11 1HB MET 11 -5.789 7.615 -6.837 94 HB3 MET 11 2HB MET 11 -4.901 7.605 -8.360 95 HG2 MET 11 1HG MET 11 -7.033 8.631 -8.798 96 HG3 MET 11 2HG MET 11 -7.074 7.025 -9.516 97 HE1 MET 11 3HE MET 11 -8.252 9.327 -6.599 98 HE2 MET 11 1HE MET 11 -9.930 8.786 -6.595 99 HE3 MET 11 2HE MET 11 -9.189 9.375 -8.090 Start of MODEL 5 1 H1 ARG 1 1H ARG 1 8.480 -4.155 10.703 2 H2 ARG 1 2H ARG 1 8.514 -2.477 10.970 3 H3 ARG 1 3H ARG 1 9.966 -3.341 10.799 4 HA ARG 1 HA ARG 1 9.629 -2.247 8.764 5 HB2 ARG 1 1HB ARG 1 10.312 -4.652 8.673 6 HB3 ARG 1 2HB ARG 1 8.616 -5.088 8.482 7 HG2 ARG 1 1HG ARG 1 8.863 -3.227 6.475 8 HG3 ARG 1 2HG ARG 1 10.500 -3.878 6.503 9 HD2 ARG 1 1HD ARG 1 9.362 -6.201 6.471 10 HD3 ARG 1 2HD ARG 1 7.905 -5.332 5.991 11 HE ARG 1 HE ARG 1 10.283 -4.759 4.401 12 HH11 ARG 1 1HH1 ARG 1 7.411 -6.639 4.841 13 HH12 ARG 1 2HH1 ARG 1 7.280 -7.084 3.175 14 HH21 ARG 1 1HH2 ARG 1 10.123 -5.347 2.213 15 HH22 ARG 1 2HH2 ARG 1 8.819 -6.358 1.687 16 HA PRO 2 HA PRO 2 5.220 -1.203 8.466 17 HB2 PRO 2 1HB PRO 2 5.337 0.633 6.453 18 HB3 PRO 2 2HB PRO 2 5.852 1.000 8.115 19 HG2 PRO 2 1HG PRO 2 7.515 0.261 5.743 20 HG3 PRO 2 2HG PRO 2 7.790 1.525 6.961 21 HD2 PRO 2 1HD PRO 2 9.055 -0.890 7.055 22 HD3 PRO 2 2HD PRO 2 8.645 0.018 8.528 23 H LYS 3 H LYS 3 3.496 -1.846 7.131 24 HA LYS 3 HA LYS 3 4.102 -3.884 5.229 25 HB2 LYS 3 1HB LYS 3 1.435 -2.500 5.580 26 HB3 LYS 3 2HB LYS 3 1.730 -4.129 4.973 27 HG2 LYS 3 1HG LYS 3 2.158 -3.122 7.801 28 HG3 LYS 3 2HG LYS 3 0.983 -4.318 7.259 29 HD2 LYS 3 1HD LYS 3 3.032 -5.670 6.428 30 HD3 LYS 3 2HD LYS 3 3.984 -4.594 7.454 31 HE2 LYS 3 1HE LYS 3 3.440 -6.534 8.776 32 HE3 LYS 3 2HE LYS 3 2.445 -5.202 9.365 33 HZ1 LYS 3 3HZ LYS 3 0.909 -6.233 7.420 34 HZ2 LYS 3 1HZ LYS 3 0.770 -6.634 9.065 35 HZ3 LYS 3 2HZ LYS 3 1.659 -7.634 8.020 36 HA PRO 4 HA PRO 4 4.563 -1.305 1.649 37 HB2 PRO 4 1HB PRO 4 3.806 -3.009 -0.355 38 HB3 PRO 4 2HB PRO 4 5.332 -3.195 0.536 39 HG2 PRO 4 1HG PRO 4 2.709 -4.569 0.987 40 HG3 PRO 4 2HG PRO 4 4.338 -5.276 0.885 41 HD2 PRO 4 1HD PRO 4 3.185 -4.813 3.273 42 HD3 PRO 4 2HD PRO 4 4.928 -4.548 3.039 43 H GLN 5 H GLN 5 3.335 -0.224 -0.047 44 HA GLN 5 HA GLN 5 0.720 0.477 0.750 45 HB2 GLN 5 1HB GLN 5 2.228 0.954 -1.826 46 HB3 GLN 5 2HB GLN 5 0.652 1.661 -1.474 47 HG2 GLN 5 1HG GLN 5 1.554 2.792 0.492 48 HG3 GLN 5 2HG GLN 5 3.116 2.007 0.257 49 HE21 GLN 5 2HE2 GLN 5 1.488 4.882 -0.334 50 HE22 GLN 5 1HE2 GLN 5 2.418 5.441 -1.647 51 H GLN 6 H GLN 6 -1.223 -0.325 0.245 52 HA GLN 6 HA GLN 6 -1.397 -2.798 -1.223 53 HB2 GLN 6 1HB GLN 6 -3.501 -1.024 0.035 54 HB3 GLN 6 2HB GLN 6 -3.851 -2.566 -0.745 55 HG2 GLN 6 1HG GLN 6 -2.344 -3.716 0.820 56 HG3 GLN 6 2HG GLN 6 -1.958 -2.179 1.593 57 HE21 GLN 6 2HE2 GLN 6 -2.998 -2.268 3.607 58 HE22 GLN 6 1HE2 GLN 6 -4.639 -2.670 3.819 59 H PHE 7 H PHE 7 -3.165 -3.046 -2.905 60 HA PHE 7 HA PHE 7 -2.572 -1.411 -5.141 61 HB2 PHE 7 1HB PHE 7 -4.812 -3.389 -4.658 62 HB3 PHE 7 2HB PHE 7 -4.468 -2.641 -6.219 63 HD1 PHE 7 HD1 PHE 7 -2.370 -3.135 -7.423 64 HD2 PHE 7 HD2 PHE 7 -3.342 -5.067 -3.712 65 HE1 PHE 7 HE1 PHE 7 -0.607 -4.830 -7.844 66 HE2 PHE 7 HE2 PHE 7 -1.579 -6.761 -4.132 67 HZ PHE 7 HZ PHE 7 -0.212 -6.643 -6.194 68 H PHE 8 H PHE 8 -5.218 -1.451 -2.823 69 HA PHE 8 HA PHE 8 -6.937 0.369 -4.123 70 HB2 PHE 8 1HB PHE 8 -6.576 -0.274 -1.190 71 HB3 PHE 8 2HB PHE 8 -7.894 0.708 -1.831 72 HD1 PHE 8 HD1 PHE 8 -9.564 -0.289 -3.384 73 HD2 PHE 8 HD2 PHE 8 -6.536 -2.666 -1.476 74 HE1 PHE 8 HE1 PHE 8 -10.824 -2.351 -3.949 75 HE2 PHE 8 HE2 PHE 8 -7.796 -4.724 -2.040 76 HZ PHE 8 HZ PHE 8 -9.939 -4.569 -3.275 77 H GLY 9 H GLY 9 -4.151 0.816 -2.035 78 HA2 GLY 9 1HA GLY 9 -4.480 3.513 -1.357 79 HA3 GLY 9 2HA GLY 9 -2.930 2.688 -1.487 80 H LEU 10 H LEU 10 -3.237 2.007 -4.296 81 HA LEU 10 HA LEU 10 -2.183 4.406 -5.440 82 HB2 LEU 10 1HB LEU 10 -2.889 1.679 -6.504 83 HB3 LEU 10 2HB LEU 10 -2.462 2.975 -7.619 84 HG LEU 10 HG LEU 10 -0.334 3.313 -6.387 85 HD11 LEU 10 1HD1 LEU 10 -0.869 2.573 -4.182 86 HD12 LEU 10 2HD1 LEU 10 0.293 1.398 -4.800 87 HD13 LEU 10 3HD1 LEU 10 -1.425 1.005 -4.766 88 HD21 LEU 10 3HD2 LEU 10 0.778 1.373 -7.267 89 HD22 LEU 10 1HD2 LEU 10 -0.582 1.698 -8.337 90 HD23 LEU 10 2HD2 LEU 10 -0.688 0.399 -7.148 91 H MET 11 H MET 11 -3.125 5.921 -6.703 92 HA MET 11 HA MET 11 -5.971 6.182 -6.633 93 HB2 MET 11 1HB MET 11 -5.626 8.246 -7.843 94 HB3 MET 11 2HB MET 11 -4.375 8.108 -6.608 95 HG2 MET 11 1HG MET 11 -3.110 8.715 -8.476 96 HG3 MET 11 2HG MET 11 -2.992 6.955 -8.540 97 HE1 MET 11 3HE MET 11 -2.096 7.908 -10.738 98 HE2 MET 11 1HE MET 11 -2.902 9.423 -11.138 99 HE3 MET 11 2HE MET 11 -3.065 8.018 -12.203 Start of MODEL 6 1 H1 ARG 1 1H ARG 1 10.359 -4.668 10.906 2 H2 ARG 1 2H ARG 1 8.877 -5.135 11.588 3 H3 ARG 1 3H ARG 1 9.081 -3.560 10.988 4 HA ARG 1 HA ARG 1 9.675 -5.464 8.984 5 HB2 ARG 1 1HB ARG 1 7.334 -6.316 8.725 6 HB3 ARG 1 2HB ARG 1 8.135 -6.921 10.172 7 HG2 ARG 1 1HG ARG 1 6.209 -6.241 11.228 8 HG3 ARG 1 2HG ARG 1 6.966 -4.653 11.187 9 HD2 ARG 1 1HD ARG 1 4.860 -4.219 10.265 10 HD3 ARG 1 2HD ARG 1 5.840 -4.466 8.822 11 HE ARG 1 HE ARG 1 4.903 -6.964 9.359 12 HH11 ARG 1 1HH1 ARG 1 3.451 -3.834 9.077 13 HH12 ARG 1 2HH1 ARG 1 1.938 -4.437 8.487 14 HH21 ARG 1 1HH2 ARG 1 2.920 -7.762 8.586 15 HH22 ARG 1 2HH2 ARG 1 1.638 -6.659 8.209 16 HA PRO 2 HA PRO 2 8.461 -1.732 6.904 17 HB2 PRO 2 1HB PRO 2 7.866 -2.669 4.401 18 HB3 PRO 2 2HB PRO 2 9.527 -2.577 5.023 19 HG2 PRO 2 1HG PRO 2 7.676 -4.929 4.946 20 HG3 PRO 2 2HG PRO 2 9.386 -4.833 4.472 21 HD2 PRO 2 1HD PRO 2 8.661 -5.830 6.875 22 HD3 PRO 2 2HD PRO 2 10.140 -4.860 6.691 23 H LYS 3 H LYS 3 6.608 -0.539 6.361 24 HA LYS 3 HA LYS 3 4.136 -1.489 7.332 25 HB2 LYS 3 1HB LYS 3 4.936 0.889 5.657 26 HB3 LYS 3 2HB LYS 3 3.239 0.568 6.014 27 HG2 LYS 3 1HG LYS 3 4.327 2.127 7.655 28 HG3 LYS 3 2HG LYS 3 3.663 0.673 8.402 29 HD2 LYS 3 1HD LYS 3 5.811 -0.319 8.635 30 HD3 LYS 3 2HD LYS 3 6.550 0.840 7.528 31 HE2 LYS 3 1HE LYS 3 5.265 1.707 10.121 32 HE3 LYS 3 2HE LYS 3 6.958 1.224 10.035 33 HZ1 LYS 3 3HZ LYS 3 5.659 3.412 8.505 34 HZ2 LYS 3 1HZ LYS 3 7.262 2.899 8.275 35 HZ3 LYS 3 2HZ LYS 3 6.797 3.583 9.757 36 HA PRO 4 HA PRO 4 2.664 -3.810 3.864 37 HB2 PRO 4 1HB PRO 4 -0.050 -3.470 4.072 38 HB3 PRO 4 2HB PRO 4 0.883 -4.470 5.205 39 HG2 PRO 4 1HG PRO 4 -0.032 -1.637 5.507 40 HG3 PRO 4 2HG PRO 4 -0.128 -2.975 6.671 41 HD2 PRO 4 1HD PRO 4 1.822 -1.110 6.839 42 HD3 PRO 4 2HD PRO 4 2.136 -2.814 7.245 43 H GLN 5 H GLN 5 2.939 -3.164 1.796 44 HA GLN 5 HA GLN 5 2.343 -0.511 0.921 45 HB2 GLN 5 1HB GLN 5 3.120 -3.016 -0.593 46 HB3 GLN 5 2HB GLN 5 2.940 -1.429 -1.345 47 HG2 GLN 5 1HG GLN 5 4.653 -0.505 0.157 48 HG3 GLN 5 2HG GLN 5 4.820 -2.072 0.944 49 HE21 GLN 5 2HE2 GLN 5 6.821 -2.873 0.257 50 HE22 GLN 5 1HE2 GLN 5 7.325 -2.939 -1.368 51 H GLN 6 H GLN 6 0.482 0.283 0.185 52 HA GLN 6 HA GLN 6 -1.683 -1.604 -0.568 53 HB2 GLN 6 1HB GLN 6 -1.782 1.206 0.553 54 HB3 GLN 6 2HB GLN 6 -3.195 0.330 -0.038 55 HG2 GLN 6 1HG GLN 6 -2.810 -1.449 1.601 56 HG3 GLN 6 2HG GLN 6 -1.349 -0.641 2.163 57 HE21 GLN 6 2HE2 GLN 6 -2.905 -0.895 4.242 58 HE22 GLN 6 1HE2 GLN 6 -3.859 0.478 4.570 59 H PHE 7 H PHE 7 -1.861 1.799 -1.186 60 HA PHE 7 HA PHE 7 -2.116 2.997 -3.126 61 HB2 PHE 7 1HB PHE 7 -0.072 1.016 -4.154 62 HB3 PHE 7 2HB PHE 7 -0.473 2.567 -4.893 63 HD1 PHE 7 HD1 PHE 7 -0.008 4.698 -3.654 64 HD2 PHE 7 HD2 PHE 7 1.367 0.878 -2.247 65 HE1 PHE 7 HE1 PHE 7 1.606 5.834 -2.148 66 HE2 PHE 7 HE2 PHE 7 2.981 2.013 -0.745 67 HZ PHE 7 HZ PHE 7 3.100 4.488 -0.694 68 H PHE 8 H PHE 8 -3.298 0.011 -2.763 69 HA PHE 8 HA PHE 8 -3.964 -0.797 -5.403 70 HB2 PHE 8 1HB PHE 8 -5.285 -1.387 -2.746 71 HB3 PHE 8 2HB PHE 8 -5.732 -2.160 -4.268 72 HD1 PHE 8 HD1 PHE 8 -3.658 -3.107 -5.665 73 HD2 PHE 8 HD2 PHE 8 -3.684 -2.460 -1.418 74 HE1 PHE 8 HE1 PHE 8 -1.794 -4.722 -5.407 75 HE2 PHE 8 HE2 PHE 8 -1.817 -4.074 -1.161 76 HZ PHE 8 HZ PHE 8 -0.872 -5.205 -3.155 77 H GLY 9 H GLY 9 -5.578 1.252 -3.020 78 HA2 GLY 9 1HA GLY 9 -7.958 1.601 -4.605 79 HA3 GLY 9 2HA GLY 9 -7.543 2.475 -3.135 80 H LEU 10 H LEU 10 -4.867 2.789 -4.968 81 HA LEU 10 HA LEU 10 -5.388 5.516 -5.589 82 HB2 LEU 10 1HB LEU 10 -3.121 4.721 -5.081 83 HB3 LEU 10 2HB LEU 10 -3.148 3.699 -6.516 84 HG LEU 10 HG LEU 10 -3.323 5.675 -7.961 85 HD11 LEU 10 1HD1 LEU 10 -4.517 7.307 -6.774 86 HD12 LEU 10 2HD1 LEU 10 -2.875 7.941 -6.698 87 HD13 LEU 10 3HD1 LEU 10 -3.558 7.092 -5.310 88 HD21 LEU 10 3HD2 LEU 10 -1.086 4.878 -7.312 89 HD22 LEU 10 1HD2 LEU 10 -1.121 5.910 -5.883 90 HD23 LEU 10 2HD2 LEU 10 -1.087 6.632 -7.492 91 H MET 11 H MET 11 -6.148 6.446 -7.401 92 HA MET 11 HA MET 11 -7.380 4.860 -9.418 93 HB2 MET 11 1HB MET 11 -6.794 7.824 -9.265 94 HB3 MET 11 2HB MET 11 -7.747 7.074 -10.547 95 HG2 MET 11 1HG MET 11 -9.299 6.168 -8.831 96 HG3 MET 11 2HG MET 11 -8.374 6.992 -7.579 97 HE1 MET 11 3HE MET 11 -7.672 9.933 -8.781 98 HE2 MET 11 1HE MET 11 -8.107 9.271 -7.208 99 HE3 MET 11 2HE MET 11 -9.023 10.621 -7.889 Start of MODEL 7 1 H1 ARG 1 1H ARG 1 10.248 -2.309 10.893 2 H2 ARG 1 2H ARG 1 10.294 -2.424 9.197 3 H3 ARG 1 3H ARG 1 10.072 -3.819 10.144 4 HA ARG 1 HA ARG 1 7.890 -3.546 10.166 5 HB2 ARG 1 1HB ARG 1 8.462 -1.895 12.035 6 HB3 ARG 1 2HB ARG 1 8.273 -0.624 10.831 7 HG2 ARG 1 1HG ARG 1 5.967 -2.419 10.712 8 HG3 ARG 1 2HG ARG 1 6.204 -1.879 12.369 9 HD2 ARG 1 1HD ARG 1 6.330 0.493 11.458 10 HD3 ARG 1 2HD ARG 1 5.808 -0.158 9.906 11 HE ARG 1 HE ARG 1 4.021 -1.040 11.900 12 HH11 ARG 1 1HH1 ARG 1 5.061 1.834 10.279 13 HH12 ARG 1 2HH1 ARG 1 3.538 2.642 10.439 14 HH21 ARG 1 1HH2 ARG 1 2.019 0.011 12.114 15 HH22 ARG 1 2HH2 ARG 1 1.815 1.609 11.479 16 HA PRO 2 HA PRO 2 8.308 -1.405 6.009 17 HB2 PRO 2 1HB PRO 2 7.603 -3.557 4.458 18 HB3 PRO 2 2HB PRO 2 9.277 -3.235 4.961 19 HG2 PRO 2 1HG PRO 2 7.274 -5.114 6.150 20 HG3 PRO 2 2HG PRO 2 8.997 -5.377 5.805 21 HD2 PRO 2 1HD PRO 2 8.125 -4.803 8.302 22 HD3 PRO 2 2HD PRO 2 9.697 -4.218 7.713 23 H LYS 3 H LYS 3 6.556 -0.457 5.012 24 HA LYS 3 HA LYS 3 4.006 -0.807 6.222 25 HB2 LYS 3 1HB LYS 3 3.471 0.642 3.925 26 HB3 LYS 3 2HB LYS 3 4.014 1.349 5.445 27 HG2 LYS 3 1HG LYS 3 6.033 0.306 3.461 28 HG3 LYS 3 2HG LYS 3 5.324 1.904 3.248 29 HD2 LYS 3 1HD LYS 3 6.429 1.187 5.961 30 HD3 LYS 3 2HD LYS 3 7.559 1.589 4.672 31 HE2 LYS 3 1HE LYS 3 6.664 3.769 4.409 32 HE3 LYS 3 2HE LYS 3 5.202 3.366 5.311 33 HZ1 LYS 3 3HZ LYS 3 7.789 3.099 6.658 34 HZ2 LYS 3 1HZ LYS 3 6.271 3.509 7.299 35 HZ3 LYS 3 2HZ LYS 3 7.158 4.662 6.430 36 HA PRO 4 HA PRO 4 2.650 -4.206 3.704 37 HB2 PRO 4 1HB PRO 4 -0.057 -4.011 3.961 38 HB3 PRO 4 2HB PRO 4 0.990 -4.506 5.308 39 HG2 PRO 4 1HG PRO 4 -0.123 -1.792 4.695 40 HG3 PRO 4 2HG PRO 4 -0.135 -2.684 6.233 41 HD2 PRO 4 1HD PRO 4 1.713 -0.777 5.758 42 HD3 PRO 4 2HD PRO 4 2.132 -2.254 6.657 43 H GLN 5 H GLN 5 1.735 -4.671 1.630 44 HA GLN 5 HA GLN 5 1.769 -2.476 -0.201 45 HB2 GLN 5 1HB GLN 5 2.476 -4.741 -0.873 46 HB3 GLN 5 2HB GLN 5 0.834 -5.330 -0.610 47 HG2 GLN 5 1HG GLN 5 -0.026 -3.882 -2.355 48 HG3 GLN 5 2HG GLN 5 1.550 -3.115 -2.548 49 HE21 GLN 5 2HE2 GLN 5 0.246 -4.422 -4.743 50 HE22 GLN 5 1HE2 GLN 5 1.160 -5.799 -5.157 51 H GLN 6 H GLN 6 0.161 -1.069 -0.484 52 HA GLN 6 HA GLN 6 -2.584 -1.982 -0.718 53 HB2 GLN 6 1HB GLN 6 -2.158 -1.689 1.768 54 HB3 GLN 6 2HB GLN 6 -1.925 0.028 1.443 55 HG2 GLN 6 1HG GLN 6 -4.182 0.186 0.509 56 HG3 GLN 6 2HG GLN 6 -4.418 -1.544 0.741 57 HE21 GLN 6 2HE2 GLN 6 -6.109 0.443 1.991 58 HE22 GLN 6 1HE2 GLN 6 -5.865 0.340 3.674 59 H PHE 7 H PHE 7 -1.391 -1.004 -2.780 60 HA PHE 7 HA PHE 7 -1.890 1.915 -2.904 61 HB2 PHE 7 1HB PHE 7 -0.245 0.098 -4.678 62 HB3 PHE 7 2HB PHE 7 -0.524 1.811 -4.986 63 HD1 PHE 7 HD1 PHE 7 0.235 3.517 -3.282 64 HD2 PHE 7 HD2 PHE 7 1.381 -0.616 -3.087 65 HE1 PHE 7 HE1 PHE 7 2.091 4.105 -1.746 66 HE2 PHE 7 HE2 PHE 7 3.238 -0.028 -1.551 67 HZ PHE 7 HZ PHE 7 3.591 2.332 -0.880 68 H PHE 8 H PHE 8 -3.425 -0.917 -3.499 69 HA PHE 8 HA PHE 8 -4.487 -0.446 -6.112 70 HB2 PHE 8 1HB PHE 8 -4.462 -2.692 -5.164 71 HB3 PHE 8 2HB PHE 8 -5.509 -2.172 -3.843 72 HD1 PHE 8 HD1 PHE 8 -5.357 -2.305 -7.584 73 HD2 PHE 8 HD2 PHE 8 -7.848 -2.305 -4.083 74 HE1 PHE 8 HE1 PHE 8 -7.347 -2.729 -9.000 75 HE2 PHE 8 HE2 PHE 8 -9.838 -2.729 -5.500 76 HZ PHE 8 HZ PHE 8 -9.588 -2.942 -7.958 77 H GLY 9 H GLY 9 -5.536 1.430 -6.440 78 HA2 GLY 9 1HA GLY 9 -7.650 2.539 -6.465 79 HA3 GLY 9 2HA GLY 9 -7.960 1.951 -4.836 80 H LEU 10 H LEU 10 -4.966 2.787 -4.368 81 HA LEU 10 HA LEU 10 -5.539 5.226 -3.057 82 HB2 LEU 10 1HB LEU 10 -3.003 3.780 -3.782 83 HB3 LEU 10 2HB LEU 10 -2.923 5.388 -3.077 84 HG LEU 10 HG LEU 10 -2.789 3.479 -1.412 85 HD11 LEU 10 1HD1 LEU 10 -5.286 5.027 -0.778 86 HD12 LEU 10 2HD1 LEU 10 -3.780 5.913 -1.008 87 HD13 LEU 10 3HD1 LEU 10 -3.890 4.675 0.236 88 HD21 LEU 10 3HD2 LEU 10 -4.549 2.132 -2.702 89 HD22 LEU 10 1HD2 LEU 10 -5.751 3.173 -1.941 90 HD23 LEU 10 2HD2 LEU 10 -4.712 2.154 -0.947 91 H MET 11 H MET 11 -4.035 4.504 -6.183 92 HA MET 11 HA MET 11 -4.853 7.041 -7.253 93 HB2 MET 11 1HB MET 11 -2.845 7.726 -5.965 94 HB3 MET 11 2HB MET 11 -1.883 6.570 -6.885 95 HG2 MET 11 1HG MET 11 -2.430 7.738 -8.972 96 HG3 MET 11 2HG MET 11 -3.460 8.866 -8.090 97 HE1 MET 11 3HE MET 11 0.128 7.261 -7.922 98 HE2 MET 11 1HE MET 11 1.082 8.674 -8.357 99 HE3 MET 11 2HE MET 11 -0.139 8.049 -9.475 Start of MODEL 8 1 H1 ARG 1 1H ARG 1 9.640 -4.125 10.973 2 H2 ARG 1 2H ARG 1 10.083 -2.903 9.879 3 H3 ARG 1 3H ARG 1 9.673 -4.452 9.312 4 HA ARG 1 HA ARG 1 7.405 -4.176 9.992 5 HB2 ARG 1 1HB ARG 1 8.081 -2.755 11.994 6 HB3 ARG 1 2HB ARG 1 8.197 -1.396 10.879 7 HG2 ARG 1 1HG ARG 1 5.651 -2.715 10.424 8 HG3 ARG 1 2HG ARG 1 5.826 -2.430 12.152 9 HD2 ARG 1 1HD ARG 1 6.235 -0.299 10.037 10 HD3 ARG 1 2HD ARG 1 4.730 -0.547 10.910 11 HE ARG 1 HE ARG 1 7.074 0.762 11.908 12 HH11 ARG 1 1HH1 ARG 1 4.398 -1.266 12.749 13 HH12 ARG 1 2HH1 ARG 1 4.350 -0.753 14.402 14 HH21 ARG 1 1HH2 ARG 1 7.012 1.444 14.075 15 HH22 ARG 1 2HH2 ARG 1 5.829 0.782 15.154 16 HA PRO 2 HA PRO 2 8.318 -1.929 5.976 17 HB2 PRO 2 1HB PRO 2 7.170 -3.777 4.302 18 HB3 PRO 2 2HB PRO 2 8.861 -3.877 4.839 19 HG2 PRO 2 1HG PRO 2 6.451 -5.298 5.903 20 HG3 PRO 2 2HG PRO 2 8.074 -5.935 5.560 21 HD2 PRO 2 1HD PRO 2 7.302 -5.307 8.073 22 HD3 PRO 2 2HD PRO 2 8.981 -5.075 7.537 23 H LYS 3 H LYS 3 6.838 -0.622 4.879 24 HA LYS 3 HA LYS 3 4.338 -0.187 6.098 25 HB2 LYS 3 1HB LYS 3 4.935 0.656 3.265 26 HB3 LYS 3 2HB LYS 3 3.987 1.500 4.484 27 HG2 LYS 3 1HG LYS 3 6.997 1.099 4.503 28 HG3 LYS 3 2HG LYS 3 6.151 2.608 4.194 29 HD2 LYS 3 1HD LYS 3 6.143 1.053 6.799 30 HD3 LYS 3 2HD LYS 3 6.946 2.587 6.496 31 HE2 LYS 3 1HE LYS 3 4.551 3.425 5.829 32 HE3 LYS 3 2HE LYS 3 4.004 2.025 6.757 33 HZ1 LYS 3 3HZ LYS 3 4.366 4.286 7.928 34 HZ2 LYS 3 1HZ LYS 3 6.005 3.840 7.912 35 HZ3 LYS 3 2HZ LYS 3 4.868 2.855 8.695 36 HA PRO 4 HA PRO 4 1.896 -3.335 4.149 37 HB2 PRO 4 1HB PRO 4 -0.601 -2.250 4.303 38 HB3 PRO 4 2HB PRO 4 0.274 -2.817 5.741 39 HG2 PRO 4 1HG PRO 4 0.065 -0.037 4.645 40 HG3 PRO 4 2HG PRO 4 -0.186 -0.602 6.312 41 HD2 PRO 4 1HD PRO 4 2.156 0.508 5.569 42 HD3 PRO 4 2HD PRO 4 2.114 -0.855 6.714 43 H GLN 5 H GLN 5 0.652 -3.795 2.210 44 HA GLN 5 HA GLN 5 1.455 -2.244 -0.028 45 HB2 GLN 5 1HB GLN 5 -0.578 -4.467 0.256 46 HB3 GLN 5 2HB GLN 5 -0.121 -3.754 -1.292 47 HG2 GLN 5 1HG GLN 5 2.216 -4.391 -0.926 48 HG3 GLN 5 2HG GLN 5 1.807 -5.051 0.658 49 HE21 GLN 5 2HE2 GLN 5 2.881 -6.999 -0.720 50 HE22 GLN 5 1HE2 GLN 5 1.747 -8.009 -1.490 51 H GLN 6 H GLN 6 0.425 -0.692 -1.167 52 HA GLN 6 HA GLN 6 -2.357 0.015 -0.435 53 HB2 GLN 6 1HB GLN 6 -0.017 1.921 -0.704 54 HB3 GLN 6 2HB GLN 6 -1.702 2.409 -0.534 55 HG2 GLN 6 1HG GLN 6 -0.206 0.694 1.470 56 HG3 GLN 6 2HG GLN 6 -0.460 2.433 1.634 57 HE21 GLN 6 2HE2 GLN 6 -1.646 -0.332 2.865 58 HE22 GLN 6 1HE2 GLN 6 -3.288 0.082 3.045 59 H PHE 7 H PHE 7 -0.887 -1.328 -2.758 60 HA PHE 7 HA PHE 7 -0.958 0.394 -4.998 61 HB2 PHE 7 1HB PHE 7 -1.243 -2.610 -4.776 62 HB3 PHE 7 2HB PHE 7 -1.113 -1.749 -6.310 63 HD1 PHE 7 HD1 PHE 7 0.949 -0.467 -6.863 64 HD2 PHE 7 HD2 PHE 7 0.662 -2.897 -3.333 65 HE1 PHE 7 HE1 PHE 7 3.416 -0.400 -6.616 66 HE2 PHE 7 HE2 PHE 7 3.129 -2.831 -3.087 67 HZ PHE 7 HZ PHE 7 4.506 -1.583 -4.728 68 H PHE 8 H PHE 8 -3.396 -1.715 -3.536 69 HA PHE 8 HA PHE 8 -5.388 -1.436 -5.504 70 HB2 PHE 8 1HB PHE 8 -5.523 -3.129 -3.746 71 HB3 PHE 8 2HB PHE 8 -5.675 -1.870 -2.520 72 HD1 PHE 8 HD1 PHE 8 -7.290 -3.186 -5.627 73 HD2 PHE 8 HD2 PHE 8 -7.794 -0.988 -1.970 74 HE1 PHE 8 HE1 PHE 8 -9.741 -3.117 -6.006 75 HE2 PHE 8 HE2 PHE 8 -10.244 -0.920 -2.347 76 HZ PHE 8 HZ PHE 8 -11.217 -1.983 -4.365 77 H GLY 9 H GLY 9 -4.738 0.450 -2.559 78 HA2 GLY 9 1HA GLY 9 -6.920 2.270 -3.011 79 HA3 GLY 9 2HA GLY 9 -5.658 2.430 -1.795 80 H LEU 10 H LEU 10 -4.547 1.903 -4.995 81 HA LEU 10 HA LEU 10 -3.186 4.405 -5.082 82 HB2 LEU 10 1HB LEU 10 -2.283 2.424 -6.176 83 HB3 LEU 10 2HB LEU 10 -3.677 2.345 -7.251 84 HG LEU 10 HG LEU 10 -2.241 4.969 -7.248 85 HD11 LEU 10 1HD1 LEU 10 -0.475 4.081 -8.797 86 HD12 LEU 10 2HD1 LEU 10 -0.964 2.448 -8.343 87 HD13 LEU 10 3HD1 LEU 10 -0.292 3.536 -7.129 88 HD21 LEU 10 3HD2 LEU 10 -4.135 4.318 -8.803 89 HD22 LEU 10 1HD2 LEU 10 -3.049 3.136 -9.529 90 HD23 LEU 10 2HD2 LEU 10 -2.676 4.854 -9.628 91 H MET 11 H MET 11 -3.767 6.310 -5.923 92 HA MET 11 HA MET 11 -6.494 6.673 -6.828 93 HB2 MET 11 1HB MET 11 -4.189 8.616 -6.523 94 HB3 MET 11 2HB MET 11 -5.837 9.077 -6.949 95 HG2 MET 11 1HG MET 11 -5.071 7.591 -4.417 96 HG3 MET 11 2HG MET 11 -5.358 9.326 -4.508 97 HE1 MET 11 3HE MET 11 -7.543 10.308 -3.879 98 HE2 MET 11 1HE MET 11 -8.988 9.871 -4.786 99 HE3 MET 11 2HE MET 11 -7.500 10.303 -5.642 Start of MODEL 9 1 H1 ARG 1 1H ARG 1 6.965 -1.261 10.963 2 H2 ARG 1 2H ARG 1 8.629 -1.507 11.206 3 H3 ARG 1 3H ARG 1 7.508 -2.652 11.769 4 HA ARG 1 HA ARG 1 8.844 -2.847 9.462 5 HB2 ARG 1 1HB ARG 1 7.119 -4.563 8.883 6 HB3 ARG 1 2HB ARG 1 7.649 -4.661 10.560 7 HG2 ARG 1 1HG ARG 1 5.395 -4.676 11.017 8 HG3 ARG 1 2HG ARG 1 5.535 -2.932 10.831 9 HD2 ARG 1 1HD ARG 1 3.765 -3.401 9.388 10 HD3 ARG 1 2HD ARG 1 5.125 -3.476 8.274 11 HE ARG 1 HE ARG 1 4.805 -5.781 8.099 12 HH11 ARG 1 1HH1 ARG 1 2.982 -4.428 10.710 13 HH12 ARG 1 2HH1 ARG 1 2.065 -5.866 10.998 14 HH21 ARG 1 1HH2 ARG 1 3.606 -7.674 8.472 15 HH22 ARG 1 2HH2 ARG 1 2.417 -7.706 9.731 16 HA PRO 2 HA PRO 2 6.987 -0.083 6.523 17 HB2 PRO 2 1HB PRO 2 7.432 -1.409 4.165 18 HB3 PRO 2 2HB PRO 2 8.730 -0.615 5.085 19 HG2 PRO 2 1HG PRO 2 7.930 -3.501 5.060 20 HG3 PRO 2 2HG PRO 2 9.553 -2.787 4.949 21 HD2 PRO 2 1HD PRO 2 8.620 -3.769 7.288 22 HD3 PRO 2 2HD PRO 2 9.656 -2.323 7.243 23 H LYS 3 H LYS 3 5.011 0.260 5.498 24 HA LYS 3 HA LYS 3 2.935 -1.601 6.021 25 HB2 LYS 3 1HB LYS 3 2.735 0.651 4.026 26 HB3 LYS 3 2HB LYS 3 1.469 -0.016 5.059 27 HG2 LYS 3 1HG LYS 3 3.879 1.595 5.951 28 HG3 LYS 3 2HG LYS 3 2.191 2.102 6.003 29 HD2 LYS 3 1HD LYS 3 1.795 0.047 7.500 30 HD3 LYS 3 2HD LYS 3 3.551 -0.032 7.653 31 HE2 LYS 3 1HE LYS 3 1.830 2.368 8.348 32 HE3 LYS 3 2HE LYS 3 2.555 1.257 9.510 33 HZ1 LYS 3 3HZ LYS 3 4.704 1.935 8.912 34 HZ2 LYS 3 1HZ LYS 3 3.815 3.375 9.039 35 HZ3 LYS 3 2HZ LYS 3 4.166 2.730 7.510 36 HA PRO 4 HA PRO 4 3.424 -4.167 2.421 37 HB2 PRO 4 1HB PRO 4 0.914 -5.218 2.177 38 HB3 PRO 4 2HB PRO 4 2.017 -5.677 3.494 39 HG2 PRO 4 1HG PRO 4 -0.195 -3.661 3.515 40 HG3 PRO 4 2HG PRO 4 0.155 -4.948 4.688 41 HD2 PRO 4 1HD PRO 4 0.918 -2.402 5.154 42 HD3 PRO 4 2HD PRO 4 1.944 -3.771 5.648 43 H GLN 5 H GLN 5 3.059 -4.119 0.174 44 HA GLN 5 HA GLN 5 2.055 -1.660 -0.874 45 HB2 GLN 5 1HB GLN 5 2.879 -4.218 -2.273 46 HB3 GLN 5 2HB GLN 5 2.532 -2.695 -3.087 47 HG2 GLN 5 1HG GLN 5 4.660 -3.057 -0.960 48 HG3 GLN 5 2HG GLN 5 4.974 -3.043 -2.694 49 HE21 GLN 5 2HE2 GLN 5 5.304 -1.065 -0.130 50 HE22 GLN 5 1HE2 GLN 5 4.976 0.441 -0.853 51 H GLN 6 H GLN 6 -0.115 -1.502 -0.301 52 HA GLN 6 HA GLN 6 -1.968 -3.563 -1.298 53 HB2 GLN 6 1HB GLN 6 -3.665 -2.109 -0.035 54 HB3 GLN 6 2HB GLN 6 -2.474 -2.982 0.931 55 HG2 GLN 6 1HG GLN 6 -1.092 -0.975 1.103 56 HG3 GLN 6 2HG GLN 6 -2.205 -0.093 0.060 57 HE21 GLN 6 2HE2 GLN 6 -3.154 -2.376 2.642 58 HE22 GLN 6 1HE2 GLN 6 -3.928 -1.206 3.606 59 H PHE 7 H PHE 7 -4.123 -2.546 -2.106 60 HA PHE 7 HA PHE 7 -3.557 -1.241 -4.564 61 HB2 PHE 7 1HB PHE 7 -5.998 -1.217 -4.857 62 HB3 PHE 7 2HB PHE 7 -5.436 -2.793 -4.299 63 HD1 PHE 7 HD1 PHE 7 -7.231 0.287 -3.368 64 HD2 PHE 7 HD2 PHE 7 -5.883 -3.565 -2.027 65 HE1 PHE 7 HE1 PHE 7 -8.713 0.458 -1.386 66 HE2 PHE 7 HE2 PHE 7 -7.364 -3.393 -0.045 67 HZ PHE 7 HZ PHE 7 -8.777 -1.381 0.276 68 H PHE 8 H PHE 8 -3.148 0.174 -1.780 69 HA PHE 8 HA PHE 8 -4.844 2.451 -1.801 70 HB2 PHE 8 1HB PHE 8 -3.580 1.802 0.195 71 HB3 PHE 8 2HB PHE 8 -2.064 2.120 -0.649 72 HD1 PHE 8 HD1 PHE 8 -5.262 3.742 0.415 73 HD2 PHE 8 HD2 PHE 8 -1.146 4.296 -0.689 74 HE1 PHE 8 HE1 PHE 8 -5.415 6.137 1.042 75 HE2 PHE 8 HE2 PHE 8 -1.300 6.691 -0.058 76 HZ PHE 8 HZ PHE 8 -3.435 7.609 0.807 77 H GLY 9 H GLY 9 -2.038 1.578 -3.621 78 HA2 GLY 9 1HA GLY 9 -1.068 4.127 -4.324 79 HA3 GLY 9 2HA GLY 9 -0.855 2.659 -5.271 80 H LEU 10 H LEU 10 -3.676 2.154 -5.651 81 HA LEU 10 HA LEU 10 -4.114 3.636 -8.017 82 HB2 LEU 10 1HB LEU 10 -5.984 1.961 -6.333 83 HB3 LEU 10 2HB LEU 10 -6.433 2.645 -7.893 84 HG LEU 10 HG LEU 10 -4.035 0.835 -7.473 85 HD11 LEU 10 1HD1 LEU 10 -6.240 -0.273 -6.987 86 HD12 LEU 10 2HD1 LEU 10 -5.380 -0.973 -8.358 87 HD13 LEU 10 3HD1 LEU 10 -6.739 0.114 -8.634 88 HD21 LEU 10 3HD2 LEU 10 -3.617 1.944 -9.491 89 HD22 LEU 10 1HD2 LEU 10 -5.328 2.146 -9.862 90 HD23 LEU 10 2HD2 LEU 10 -4.555 0.574 -10.070 91 H MET 11 H MET 11 -5.425 3.953 -4.745 92 HA MET 11 HA MET 11 -6.516 5.677 -3.694 93 HB2 MET 11 1HB MET 11 -4.522 6.939 -4.610 94 HB3 MET 11 2HB MET 11 -5.545 7.424 -5.961 95 HG2 MET 11 1HG MET 11 -5.688 9.193 -4.348 96 HG3 MET 11 2HG MET 11 -7.204 8.299 -4.246 97 HE1 MET 11 3HE MET 11 -3.554 7.171 -2.472 98 HE2 MET 11 1HE MET 11 -3.707 8.561 -1.402 99 HE3 MET 11 2HE MET 11 -3.748 8.782 -3.155 Start of MODEL 10 1 H1 ARG 1 1H ARG 1 10.352 -4.109 8.518 2 H2 ARG 1 2H ARG 1 10.495 -3.965 10.204 3 H3 ARG 1 3H ARG 1 10.270 -2.580 9.246 4 HA ARG 1 HA ARG 1 8.255 -4.691 9.096 5 HB2 ARG 1 1HB ARG 1 9.001 -4.003 11.581 6 HB3 ARG 1 2HB ARG 1 7.963 -2.618 11.256 7 HG2 ARG 1 1HG ARG 1 7.123 -5.524 10.964 8 HG3 ARG 1 2HG ARG 1 6.728 -4.492 12.338 9 HD2 ARG 1 1HD ARG 1 5.604 -2.909 10.737 10 HD3 ARG 1 2HD ARG 1 5.871 -4.091 9.459 11 HE ARG 1 HE ARG 1 4.202 -5.436 10.392 12 HH11 ARG 1 1HH1 ARG 1 5.049 -2.796 12.464 13 HH12 ARG 1 2HH1 ARG 1 3.707 -3.025 13.534 14 HH21 ARG 1 1HH2 ARG 1 2.444 -5.746 11.794 15 HH22 ARG 1 2HH2 ARG 1 2.236 -4.699 13.160 16 HA PRO 2 HA PRO 2 7.736 -0.496 6.946 17 HB2 PRO 2 1HB PRO 2 7.676 -1.453 4.371 18 HB3 PRO 2 2HB PRO 2 9.177 -0.975 5.192 19 HG2 PRO 2 1HG PRO 2 7.999 -3.708 4.852 20 HG3 PRO 2 2HG PRO 2 9.678 -3.172 4.625 21 HD2 PRO 2 1HD PRO 2 8.904 -4.428 6.889 22 HD3 PRO 2 2HD PRO 2 10.117 -3.129 6.924 23 H LYS 3 H LYS 3 5.714 0.261 6.337 24 HA LYS 3 HA LYS 3 3.452 -1.260 6.952 25 HB2 LYS 3 1HB LYS 3 3.407 1.059 5.018 26 HB3 LYS 3 2HB LYS 3 2.166 0.577 6.172 27 HG2 LYS 3 1HG LYS 3 4.879 1.777 6.799 28 HG3 LYS 3 2HG LYS 3 3.300 2.508 7.080 29 HD2 LYS 3 1HD LYS 3 2.800 0.492 8.586 30 HD3 LYS 3 2HD LYS 3 4.525 0.136 8.497 31 HE2 LYS 3 1HE LYS 3 3.344 2.768 9.428 32 HE3 LYS 3 2HE LYS 3 3.966 1.506 10.491 33 HZ1 LYS 3 3HZ LYS 3 6.060 1.745 8.992 34 HZ2 LYS 3 1HZ LYS 3 5.792 2.844 10.260 35 HZ3 LYS 3 2HZ LYS 3 5.422 3.285 8.665 36 HA PRO 4 HA PRO 4 2.989 -3.761 3.313 37 HB2 PRO 4 1HB PRO 4 0.285 -4.185 3.285 38 HB3 PRO 4 2HB PRO 4 1.360 -4.936 4.485 39 HG2 PRO 4 1HG PRO 4 -0.299 -2.455 4.741 40 HG3 PRO 4 2HG PRO 4 -0.160 -3.827 5.859 41 HD2 PRO 4 1HD PRO 4 1.221 -1.557 6.289 42 HD3 PRO 4 2HD PRO 4 1.944 -3.143 6.646 43 H GLN 5 H GLN 5 2.561 -3.530 1.111 44 HA GLN 5 HA GLN 5 1.994 -0.889 0.182 45 HB2 GLN 5 1HB GLN 5 2.313 -3.519 -1.279 46 HB3 GLN 5 2HB GLN 5 2.099 -1.968 -2.088 47 HG2 GLN 5 1HG GLN 5 4.118 -1.096 -1.026 48 HG3 GLN 5 2HG GLN 5 4.319 -2.598 -0.126 49 HE21 GLN 5 2HE2 GLN 5 5.808 -1.128 -2.542 50 HE22 GLN 5 1HE2 GLN 5 6.129 -2.430 -3.591 51 H GLN 6 H GLN 6 0.120 0.002 -0.406 52 HA GLN 6 HA GLN 6 -2.303 -1.711 -0.480 53 HB2 GLN 6 1HB GLN 6 -2.004 1.254 0.078 54 HB3 GLN 6 2HB GLN 6 -3.533 0.379 0.028 55 HG2 GLN 6 1HG GLN 6 -1.240 -0.260 1.907 56 HG3 GLN 6 2HG GLN 6 -2.675 0.662 2.350 57 HE21 GLN 6 2HE2 GLN 6 -1.455 -2.335 2.753 58 HE22 GLN 6 1HE2 GLN 6 -2.885 -3.258 2.712 59 H PHE 7 H PHE 7 -1.630 -2.214 -2.741 60 HA PHE 7 HA PHE 7 -1.513 -0.256 -4.767 61 HB2 PHE 7 1HB PHE 7 -2.308 -3.175 -4.862 62 HB3 PHE 7 2HB PHE 7 -2.079 -2.173 -6.296 63 HD1 PHE 7 HD1 PHE 7 0.160 -1.175 -6.785 64 HD2 PHE 7 HD2 PHE 7 -0.440 -3.980 -3.590 65 HE1 PHE 7 HE1 PHE 7 2.606 -1.562 -6.665 66 HE2 PHE 7 HE2 PHE 7 2.008 -4.367 -3.469 67 HZ PHE 7 HZ PHE 7 3.530 -3.158 -5.008 68 H PHE 8 H PHE 8 -4.232 -2.168 -3.505 69 HA PHE 8 HA PHE 8 -6.156 -1.054 -5.304 70 HB2 PHE 8 1HB PHE 8 -6.548 -3.212 -4.234 71 HB3 PHE 8 2HB PHE 8 -6.507 -2.455 -2.642 72 HD1 PHE 8 HD1 PHE 8 -8.280 -2.236 -5.938 73 HD2 PHE 8 HD2 PHE 8 -8.506 -1.664 -1.686 74 HE1 PHE 8 HE1 PHE 8 -10.696 -1.704 -6.135 75 HE2 PHE 8 HE2 PHE 8 -10.920 -1.134 -1.884 76 HZ PHE 8 HZ PHE 8 -12.014 -1.155 -4.108 77 H GLY 9 H GLY 9 -6.209 1.155 -5.261 78 HA2 GLY 9 1HA GLY 9 -7.708 2.828 -4.085 79 HA3 GLY 9 2HA GLY 9 -6.734 2.486 -2.658 80 H LEU 10 H LEU 10 -4.679 2.217 -5.204 81 HA LEU 10 HA LEU 10 -3.283 4.616 -4.589 82 HB2 LEU 10 1HB LEU 10 -2.120 2.617 -5.392 83 HB3 LEU 10 2HB LEU 10 -2.986 2.703 -6.922 84 HG LEU 10 HG LEU 10 -1.925 4.856 -7.434 85 HD11 LEU 10 1HD1 LEU 10 -1.573 5.962 -5.396 86 HD12 LEU 10 2HD1 LEU 10 0.061 5.464 -5.826 87 HD13 LEU 10 3HD1 LEU 10 -0.857 4.544 -4.634 88 HD21 LEU 10 3HD2 LEU 10 0.162 2.867 -6.498 89 HD22 LEU 10 1HD2 LEU 10 0.319 4.035 -7.808 90 HD23 LEU 10 2HD2 LEU 10 -0.788 2.672 -7.973 91 H MET 11 H MET 11 -3.421 6.602 -5.456 92 HA MET 11 HA MET 11 -5.485 7.117 -7.457 93 HB2 MET 11 1HB MET 11 -3.732 8.938 -5.797 94 HB3 MET 11 2HB MET 11 -4.913 9.514 -6.974 95 HG2 MET 11 1HG MET 11 -6.717 8.388 -5.763 96 HG3 MET 11 2HG MET 11 -5.556 7.714 -4.621 97 HE1 MET 11 3HE MET 11 -5.669 11.560 -6.118 98 HE2 MET 11 1HE MET 11 -7.033 11.994 -5.092 99 HE3 MET 11 2HE MET 11 -7.162 10.631 -6.210 Start of MODEL 11 1 H1 ARG 1 1H ARG 1 9.426 -1.675 9.420 2 H2 ARG 1 2H ARG 1 9.598 -3.347 9.669 3 H3 ARG 1 3H ARG 1 9.417 -2.300 10.996 4 HA ARG 1 HA ARG 1 7.422 -3.687 9.806 5 HB2 ARG 1 1HB ARG 1 7.728 -2.305 12.063 6 HB3 ARG 1 2HB ARG 1 6.836 -1.071 11.182 7 HG2 ARG 1 1HG ARG 1 5.891 -3.939 11.529 8 HG3 ARG 1 2HG ARG 1 5.371 -2.594 12.540 9 HD2 ARG 1 1HD ARG 1 4.593 -1.430 10.435 10 HD3 ARG 1 2HD ARG 1 4.916 -2.925 9.565 11 HE ARG 1 HE ARG 1 3.214 -3.266 11.878 12 HH11 ARG 1 1HH1 ARG 1 3.409 -2.483 8.511 13 HH12 ARG 1 2HH1 ARG 1 1.776 -2.950 8.168 14 HH21 ARG 1 1HH2 ARG 1 1.082 -3.890 11.434 15 HH22 ARG 1 2HH2 ARG 1 0.459 -3.753 9.825 16 HA PRO 2 HA PRO 2 7.311 -0.383 6.422 17 HB2 PRO 2 1HB PRO 2 7.525 -2.087 4.285 18 HB3 PRO 2 2HB PRO 2 8.937 -1.402 5.115 19 HG2 PRO 2 1HG PRO 2 7.654 -4.083 5.479 20 HG3 PRO 2 2HG PRO 2 9.376 -3.675 5.313 21 HD2 PRO 2 1HD PRO 2 8.286 -4.145 7.734 22 HD3 PRO 2 2HD PRO 2 9.548 -2.909 7.521 23 H LYS 3 H LYS 3 5.462 0.109 5.200 24 HA LYS 3 HA LYS 3 3.034 -1.039 5.990 25 HB2 LYS 3 1HB LYS 3 3.857 0.747 3.706 26 HB3 LYS 3 2HB LYS 3 2.205 0.143 3.793 27 HG2 LYS 3 1HG LYS 3 2.467 2.366 4.894 28 HG3 LYS 3 2HG LYS 3 1.928 1.119 6.017 29 HD2 LYS 3 1HD LYS 3 4.098 0.901 6.979 30 HD3 LYS 3 2HD LYS 3 4.849 1.811 5.668 31 HE2 LYS 3 1HE LYS 3 3.759 3.855 6.378 32 HE3 LYS 3 2HE LYS 3 2.820 2.981 7.591 33 HZ1 LYS 3 3HZ LYS 3 4.579 2.817 8.971 34 HZ2 LYS 3 1HZ LYS 3 5.100 4.202 8.138 35 HZ3 LYS 3 2HZ LYS 3 5.713 2.680 7.715 36 HA PRO 4 HA PRO 4 2.810 -4.700 3.516 37 HB2 PRO 4 1HB PRO 4 0.117 -4.905 3.026 38 HB3 PRO 4 2HB PRO 4 0.831 -5.203 4.625 39 HG2 PRO 4 1HG PRO 4 -0.462 -2.716 3.579 40 HG3 PRO 4 2HG PRO 4 -0.716 -3.540 5.132 41 HD2 PRO 4 1HD PRO 4 0.883 -1.374 4.960 42 HD3 PRO 4 2HD PRO 4 1.286 -2.727 6.042 43 H GLN 5 H GLN 5 1.233 -5.387 1.404 44 HA GLN 5 HA GLN 5 2.372 -3.909 -0.747 45 HB2 GLN 5 1HB GLN 5 0.207 -6.023 -0.682 46 HB3 GLN 5 2HB GLN 5 0.890 -5.364 -2.168 47 HG2 GLN 5 1HG GLN 5 2.145 -7.334 -1.765 48 HG3 GLN 5 2HG GLN 5 3.187 -6.029 -1.206 49 HE21 GLN 5 2HE2 GLN 5 4.249 -6.878 0.606 50 HE22 GLN 5 1HE2 GLN 5 3.462 -7.641 1.908 51 H GLN 6 H GLN 6 1.629 -1.760 -0.233 52 HA GLN 6 HA GLN 6 -1.190 -1.148 -0.375 53 HB2 GLN 6 1HB GLN 6 0.359 0.186 1.016 54 HB3 GLN 6 2HB GLN 6 1.214 0.688 -0.442 55 HG2 GLN 6 1HG GLN 6 -0.748 1.810 -1.291 56 HG3 GLN 6 2HG GLN 6 -1.741 1.164 0.013 57 HE21 GLN 6 2HE2 GLN 6 -1.521 3.988 -0.407 58 HE22 GLN 6 1HE2 GLN 6 -0.677 4.657 0.914 59 H PHE 7 H PHE 7 -2.337 -0.753 -2.149 60 HA PHE 7 HA PHE 7 -1.164 0.447 -4.504 61 HB2 PHE 7 1HB PHE 7 -0.511 -1.858 -4.900 62 HB3 PHE 7 2HB PHE 7 -2.153 -2.416 -4.582 63 HD1 PHE 7 HD1 PHE 7 -0.126 -0.248 -6.850 64 HD2 PHE 7 HD2 PHE 7 -3.781 -2.441 -6.306 65 HE1 PHE 7 HE1 PHE 7 -0.708 0.127 -9.231 66 HE2 PHE 7 HE2 PHE 7 -4.362 -2.064 -8.685 67 HZ PHE 7 HZ PHE 7 -2.827 -0.779 -10.148 68 H PHE 8 H PHE 8 -3.842 -0.854 -2.722 69 HA PHE 8 HA PHE 8 -5.926 -0.189 -4.529 70 HB2 PHE 8 1HB PHE 8 -7.408 -0.425 -2.584 71 HB3 PHE 8 2HB PHE 8 -6.248 -1.752 -2.654 72 HD1 PHE 8 HD1 PHE 8 -7.180 1.368 -0.917 73 HD2 PHE 8 HD2 PHE 8 -4.445 -1.945 -1.032 74 HE1 PHE 8 HE1 PHE 8 -6.365 1.960 1.351 75 HE2 PHE 8 HE2 PHE 8 -3.632 -1.351 1.235 76 HZ PHE 8 HZ PHE 8 -4.591 0.601 2.426 77 H GLY 9 H GLY 9 -4.196 1.614 -2.068 78 HA2 GLY 9 1HA GLY 9 -5.933 3.808 -1.808 79 HA3 GLY 9 2HA GLY 9 -4.199 3.845 -1.510 80 H LEU 10 H LEU 10 -3.487 3.032 -4.220 81 HA LEU 10 HA LEU 10 -3.389 5.606 -5.430 82 HB2 LEU 10 1HB LEU 10 -1.625 3.923 -5.775 83 HB3 LEU 10 2HB LEU 10 -2.777 2.879 -6.602 84 HG LEU 10 HG LEU 10 -3.087 4.581 -8.357 85 HD11 LEU 10 1HD1 LEU 10 -1.249 6.478 -8.272 86 HD12 LEU 10 2HD1 LEU 10 -1.300 6.181 -6.534 87 HD13 LEU 10 3HD1 LEU 10 -2.760 6.682 -7.389 88 HD21 LEU 10 3HD2 LEU 10 -0.849 4.403 -9.366 89 HD22 LEU 10 1HD2 LEU 10 -1.293 2.886 -8.587 90 HD23 LEU 10 2HD2 LEU 10 -0.162 3.985 -7.796 91 H MET 11 H MET 11 -4.732 6.556 -6.847 92 HA MET 11 HA MET 11 -6.655 4.951 -8.380 93 HB2 MET 11 1HB MET 11 -7.788 5.550 -6.244 94 HB3 MET 11 2HB MET 11 -7.509 7.252 -6.606 95 HG2 MET 11 1HG MET 11 -8.816 7.029 -8.690 96 HG3 MET 11 2HG MET 11 -9.086 5.322 -8.336 97 HE1 MET 11 3HE MET 11 -10.675 8.838 -7.988 98 HE2 MET 11 1HE MET 11 -9.179 8.819 -7.060 99 HE3 MET 11 2HE MET 11 -10.729 9.021 -6.236 Start of MODEL 12 1 H1 ARG 1 1H ARG 1 7.840 -1.398 11.573 2 H2 ARG 1 2H ARG 1 8.510 -0.636 10.211 3 H3 ARG 1 3H ARG 1 9.367 -1.869 11.006 4 HA ARG 1 HA ARG 1 8.436 -3.406 9.760 5 HB2 ARG 1 1HB ARG 1 5.948 -3.676 9.792 6 HB3 ARG 1 2HB ARG 1 6.642 -3.493 11.398 7 HG2 ARG 1 1HG ARG 1 5.017 -1.891 11.669 8 HG3 ARG 1 2HG ARG 1 6.130 -0.860 10.779 9 HD2 ARG 1 1HD ARG 1 4.983 -1.651 8.651 10 HD3 ARG 1 2HD ARG 1 3.776 -2.416 9.677 11 HE ARG 1 HE ARG 1 4.066 0.420 9.166 12 HH11 ARG 1 1HH1 ARG 1 2.904 -2.048 11.296 13 HH12 ARG 1 2HH1 ARG 1 1.695 -1.045 12.023 14 HH21 ARG 1 1HH2 ARG 1 2.481 1.741 10.116 15 HH22 ARG 1 2HH2 ARG 1 1.454 1.101 11.354 16 HA PRO 2 HA PRO 2 8.088 -1.408 5.809 17 HB2 PRO 2 1HB PRO 2 7.144 -3.447 4.246 18 HB3 PRO 2 2HB PRO 2 8.808 -3.406 4.868 19 HG2 PRO 2 1HG PRO 2 6.424 -4.857 5.958 20 HG3 PRO 2 2HG PRO 2 8.077 -5.453 5.695 21 HD2 PRO 2 1HD PRO 2 7.252 -4.676 8.146 22 HD3 PRO 2 2HD PRO 2 8.915 -4.372 7.595 23 H LYS 3 H LYS 3 6.564 -0.384 4.465 24 HA LYS 3 HA LYS 3 3.993 0.038 5.552 25 HB2 LYS 3 1HB LYS 3 5.264 0.709 2.900 26 HB3 LYS 3 2HB LYS 3 3.571 1.080 3.212 27 HG2 LYS 3 1HG LYS 3 5.101 2.988 3.741 28 HG3 LYS 3 2HG LYS 3 4.169 2.443 5.136 29 HD2 LYS 3 1HD LYS 3 6.032 1.317 6.083 30 HD3 LYS 3 2HD LYS 3 6.941 1.376 4.573 31 HE2 LYS 3 1HE LYS 3 7.579 3.066 6.431 32 HE3 LYS 3 2HE LYS 3 7.383 3.683 4.791 33 HZ1 LYS 3 3HZ LYS 3 5.330 4.594 5.288 34 HZ2 LYS 3 1HZ LYS 3 6.224 4.907 6.697 35 HZ3 LYS 3 2HZ LYS 3 5.108 3.629 6.668 36 HA PRO 4 HA PRO 4 1.792 -3.442 3.930 37 HB2 PRO 4 1HB PRO 4 -0.730 -2.410 3.597 38 HB3 PRO 4 2HB PRO 4 -0.031 -2.754 5.193 39 HG2 PRO 4 1HG PRO 4 -0.173 -0.153 3.719 40 HG3 PRO 4 2HG PRO 4 -0.544 -0.497 5.420 41 HD2 PRO 4 1HD PRO 4 1.823 0.589 4.692 42 HD3 PRO 4 2HD PRO 4 1.713 -0.573 6.034 43 H GLN 5 H GLN 5 2.308 -4.131 1.914 44 HA GLN 5 HA GLN 5 2.225 -2.439 -0.384 45 HB2 GLN 5 1HB GLN 5 2.554 -5.432 -0.087 46 HB3 GLN 5 2HB GLN 5 2.681 -4.578 -1.627 47 HG2 GLN 5 1HG GLN 5 4.514 -3.211 -0.743 48 HG3 GLN 5 2HG GLN 5 4.366 -3.995 0.827 49 HE21 GLN 5 2HE2 GLN 5 6.505 -3.999 -1.517 50 HE22 GLN 5 1HE2 GLN 5 6.887 -5.655 -1.647 51 H GLN 6 H GLN 6 0.121 -1.655 -0.608 52 HA GLN 6 HA GLN 6 -1.832 -3.620 -1.654 53 HB2 GLN 6 1HB GLN 6 -2.418 -1.365 0.285 54 HB3 GLN 6 2HB GLN 6 -3.639 -2.347 -0.524 55 HG2 GLN 6 1HG GLN 6 -1.465 -3.448 1.281 56 HG3 GLN 6 2HG GLN 6 -3.126 -3.147 1.788 57 HE21 GLN 6 2HE2 GLN 6 -1.225 -5.665 0.966 58 HE22 GLN 6 1HE2 GLN 6 -2.358 -6.665 0.179 59 H PHE 7 H PHE 7 -2.056 -3.108 -3.729 60 HA PHE 7 HA PHE 7 -1.459 -0.587 -4.858 61 HB2 PHE 7 1HB PHE 7 -3.070 -2.923 -5.898 62 HB3 PHE 7 2HB PHE 7 -2.681 -1.500 -6.867 63 HD1 PHE 7 HD1 PHE 7 -0.322 -0.957 -7.418 64 HD2 PHE 7 HD2 PHE 7 -1.389 -4.563 -5.339 65 HE1 PHE 7 HE1 PHE 7 1.913 -1.906 -7.917 66 HE2 PHE 7 HE2 PHE 7 0.846 -5.513 -5.840 67 HZ PHE 7 HZ PHE 7 2.498 -4.184 -7.128 68 H PHE 8 H PHE 8 -4.525 -2.088 -3.892 69 HA PHE 8 HA PHE 8 -6.250 -0.107 -4.876 70 HB2 PHE 8 1HB PHE 8 -6.522 -1.935 -2.480 71 HB3 PHE 8 2HB PHE 8 -7.832 -0.943 -3.121 72 HD1 PHE 8 HD1 PHE 8 -8.660 -1.317 -5.455 73 HD2 PHE 8 HD2 PHE 8 -5.833 -3.951 -3.578 74 HE1 PHE 8 HE1 PHE 8 -9.146 -3.053 -7.160 75 HE2 PHE 8 HE2 PHE 8 -6.315 -5.684 -5.285 76 HZ PHE 8 HZ PHE 8 -7.974 -5.238 -7.075 77 H GLY 9 H GLY 9 -5.765 1.988 -4.493 78 HA2 GLY 9 1HA GLY 9 -6.542 3.515 -2.493 79 HA3 GLY 9 2HA GLY 9 -5.059 2.878 -1.784 80 H LEU 10 H LEU 10 -3.646 2.745 -4.334 81 HA LEU 10 HA LEU 10 -2.571 5.390 -4.365 82 HB2 LEU 10 1HB LEU 10 -2.122 2.939 -6.067 83 HB3 LEU 10 2HB LEU 10 -1.315 4.464 -6.416 84 HG LEU 10 HG LEU 10 0.024 2.866 -4.986 85 HD11 LEU 10 1HD1 LEU 10 0.105 5.516 -4.935 86 HD12 LEU 10 2HD1 LEU 10 1.009 4.569 -3.759 87 HD13 LEU 10 3HD1 LEU 10 -0.529 5.296 -3.303 88 HD21 LEU 10 3HD2 LEU 10 -0.623 2.405 -2.746 89 HD22 LEU 10 1HD2 LEU 10 -2.071 2.122 -3.706 90 HD23 LEU 10 2HD2 LEU 10 -1.904 3.615 -2.780 91 H MET 11 H MET 11 -4.528 6.602 -4.832 92 HA MET 11 HA MET 11 -5.866 6.299 -7.351 93 HB2 MET 11 1HB MET 11 -6.862 7.313 -5.250 94 HB3 MET 11 2HB MET 11 -5.879 8.741 -5.573 95 HG2 MET 11 1HG MET 11 -8.017 9.160 -6.568 96 HG3 MET 11 2HG MET 11 -6.918 8.786 -7.897 97 HE1 MET 11 3HE MET 11 -9.912 8.887 -7.912 98 HE2 MET 11 1HE MET 11 -10.621 7.394 -8.517 99 HE3 MET 11 2HE MET 11 -9.326 8.191 -9.419 Start of MODEL 13 1 H1 ARG 1 1H ARG 1 9.757 -4.623 11.032 2 H2 ARG 1 2H ARG 1 9.439 -3.194 10.170 3 H3 ARG 1 3H ARG 1 10.217 -4.499 9.405 4 HA ARG 1 HA ARG 1 8.323 -5.514 8.917 5 HB2 ARG 1 1HB ARG 1 8.263 -5.818 11.573 6 HB3 ARG 1 2HB ARG 1 6.905 -4.708 11.443 7 HG2 ARG 1 1HG ARG 1 7.169 -7.297 9.875 8 HG3 ARG 1 2HG ARG 1 6.215 -7.110 11.341 9 HD2 ARG 1 1HD ARG 1 4.929 -5.280 10.184 10 HD3 ARG 1 2HD ARG 1 5.791 -5.682 8.703 11 HE ARG 1 HE ARG 1 4.550 -7.664 8.549 12 HH11 ARG 1 1HH1 ARG 1 4.014 -6.019 11.549 13 HH12 ARG 1 2HH1 ARG 1 2.630 -6.969 11.979 14 HH21 ARG 1 1HH2 ARG 1 2.742 -8.914 9.113 15 HH22 ARG 1 2HH2 ARG 1 1.911 -8.607 10.603 16 HA PRO 2 HA PRO 2 6.778 -1.084 8.267 17 HB2 PRO 2 1HB PRO 2 7.526 -0.845 5.641 18 HB3 PRO 2 2HB PRO 2 8.607 -0.435 6.990 19 HG2 PRO 2 1HG PRO 2 8.472 -2.960 5.386 20 HG3 PRO 2 2HG PRO 2 9.894 -2.004 5.855 21 HD2 PRO 2 1HD PRO 2 9.201 -4.227 7.217 22 HD3 PRO 2 2HD PRO 2 9.881 -2.811 8.054 23 H LYS 3 H LYS 3 4.778 -0.631 7.297 24 HA LYS 3 HA LYS 3 3.170 -2.842 6.588 25 HB2 LYS 3 1HB LYS 3 2.846 0.100 6.771 26 HB3 LYS 3 2HB LYS 3 1.767 -0.669 5.616 27 HG2 LYS 3 1HG LYS 3 0.641 -0.607 7.755 28 HG3 LYS 3 2HG LYS 3 1.074 -2.278 7.418 29 HD2 LYS 3 1HD LYS 3 1.809 -2.105 9.619 30 HD3 LYS 3 2HD LYS 3 3.282 -1.650 8.772 31 HE2 LYS 3 1HE LYS 3 2.981 0.007 10.459 32 HE3 LYS 3 2HE LYS 3 2.455 0.777 8.963 33 HZ1 LYS 3 3HZ LYS 3 0.163 0.082 9.537 34 HZ2 LYS 3 1HZ LYS 3 0.829 1.196 10.632 35 HZ3 LYS 3 2HZ LYS 3 0.735 -0.446 11.048 36 HA PRO 4 HA PRO 4 4.208 -3.285 2.304 37 HB2 PRO 4 1HB PRO 4 1.904 -4.331 1.283 38 HB3 PRO 4 2HB PRO 4 2.956 -5.248 2.385 39 HG2 PRO 4 1HG PRO 4 0.489 -3.670 3.021 40 HG3 PRO 4 2HG PRO 4 0.912 -5.326 3.509 41 HD2 PRO 4 1HD PRO 4 1.288 -3.255 5.192 42 HD3 PRO 4 2HD PRO 4 2.453 -4.600 5.124 43 H GLN 5 H GLN 5 3.802 -2.392 0.182 44 HA GLN 5 HA GLN 5 2.728 0.254 0.238 45 HB2 GLN 5 1HB GLN 5 4.607 -0.382 -1.238 46 HB3 GLN 5 2HB GLN 5 3.530 -1.458 -2.132 47 HG2 GLN 5 1HG GLN 5 2.129 0.449 -2.781 48 HG3 GLN 5 2HG GLN 5 3.145 1.537 -1.836 49 HE21 GLN 5 2HE2 GLN 5 2.772 1.851 -4.680 50 HE22 GLN 5 1HE2 GLN 5 4.272 1.562 -5.435 51 H GLN 6 H GLN 6 0.631 0.720 0.224 52 HA GLN 6 HA GLN 6 -1.339 -1.229 -0.589 53 HB2 GLN 6 1HB GLN 6 -1.553 0.444 1.335 54 HB3 GLN 6 2HB GLN 6 -1.857 1.662 0.097 55 HG2 GLN 6 1HG GLN 6 -3.716 0.258 -0.782 56 HG3 GLN 6 2HG GLN 6 -3.446 -0.880 0.539 57 HE21 GLN 6 2HE2 GLN 6 -3.910 2.688 0.149 58 HE22 GLN 6 1HE2 GLN 6 -4.938 2.839 1.497 59 H PHE 7 H PHE 7 -2.259 -1.424 -2.532 60 HA PHE 7 HA PHE 7 -1.651 0.575 -4.610 61 HB2 PHE 7 1HB PHE 7 -2.450 -1.165 -6.174 62 HB3 PHE 7 2HB PHE 7 -1.149 -1.760 -5.140 63 HD1 PHE 7 HD1 PHE 7 -4.760 -1.920 -5.858 64 HD2 PHE 7 HD2 PHE 7 -1.581 -3.369 -3.358 65 HE1 PHE 7 HE1 PHE 7 -6.236 -3.735 -5.035 66 HE2 PHE 7 HE2 PHE 7 -3.057 -5.185 -2.535 67 HZ PHE 7 HZ PHE 7 -5.384 -5.367 -3.373 68 H PHE 8 H PHE 8 -4.119 -0.220 -2.468 69 HA PHE 8 HA PHE 8 -6.448 0.157 -4.000 70 HB2 PHE 8 1HB PHE 8 -6.491 -0.718 -1.707 71 HB3 PHE 8 2HB PHE 8 -5.956 0.846 -1.095 72 HD1 PHE 8 HD1 PHE 8 -8.702 -0.874 -2.928 73 HD2 PHE 8 HD2 PHE 8 -7.493 2.637 -0.769 74 HE1 PHE 8 HE1 PHE 8 -11.053 -0.084 -2.894 75 HE2 PHE 8 HE2 PHE 8 -9.842 3.427 -0.737 76 HZ PHE 8 HZ PHE 8 -11.623 2.066 -1.798 77 H GLY 9 H GLY 9 -4.424 2.474 -2.230 78 HA2 GLY 9 1HA GLY 9 -5.977 4.772 -2.670 79 HA3 GLY 9 2HA GLY 9 -4.241 4.764 -2.369 80 H LEU 10 H LEU 10 -3.749 3.050 -4.744 81 HA LEU 10 HA LEU 10 -3.242 5.084 -6.639 82 HB2 LEU 10 1HB LEU 10 -2.180 2.696 -6.287 83 HB3 LEU 10 2HB LEU 10 -3.436 2.179 -7.400 84 HG LEU 10 HG LEU 10 -1.412 2.648 -8.653 85 HD11 LEU 10 1HD1 LEU 10 -3.753 3.430 -9.488 86 HD12 LEU 10 2HD1 LEU 10 -2.314 3.985 -10.339 87 HD13 LEU 10 3HD1 LEU 10 -3.125 5.057 -9.204 88 HD21 LEU 10 3HD2 LEU 10 -0.724 4.449 -6.782 89 HD22 LEU 10 1HD2 LEU 10 -1.412 5.568 -7.962 90 HD23 LEU 10 2HD2 LEU 10 -0.076 4.511 -8.417 91 H MET 11 H MET 11 -5.742 2.565 -6.456 92 HA MET 11 HA MET 11 -7.536 2.123 -7.874 93 HB2 MET 11 1HB MET 11 -9.205 3.977 -7.747 94 HB3 MET 11 2HB MET 11 -8.524 3.527 -6.187 95 HG2 MET 11 1HG MET 11 -7.022 5.420 -6.234 96 HG3 MET 11 2HG MET 11 -7.500 5.821 -7.880 97 HE1 MET 11 3HE MET 11 -9.340 7.814 -8.226 98 HE2 MET 11 1HE MET 11 -10.919 7.180 -7.769 99 HE3 MET 11 2HE MET 11 -9.754 6.146 -8.608 Start of MODEL 14 1 H1 ARG 1 1H ARG 1 10.309 -4.078 9.161 2 H2 ARG 1 2H ARG 1 9.865 -3.811 10.779 3 H3 ARG 1 3H ARG 1 9.687 -2.571 9.630 4 HA ARG 1 HA ARG 1 8.312 -4.903 8.802 5 HB2 ARG 1 1HB ARG 1 8.149 -5.380 11.193 6 HB3 ARG 1 2HB ARG 1 7.633 -3.735 11.520 7 HG2 ARG 1 1HG ARG 1 5.839 -5.636 11.411 8 HG3 ARG 1 2HG ARG 1 5.478 -4.098 10.654 9 HD2 ARG 1 1HD ARG 1 5.957 -4.980 8.460 10 HD3 ARG 1 2HD ARG 1 6.653 -6.450 9.145 11 HE ARG 1 HE ARG 1 4.133 -6.521 10.105 12 HH11 ARG 1 1HH1 ARG 1 5.456 -5.924 6.965 13 HH12 ARG 1 2HH1 ARG 1 4.091 -6.569 6.113 14 HH21 ARG 1 1HH2 ARG 1 2.340 -7.371 8.997 15 HH22 ARG 1 2HH2 ARG 1 2.328 -7.389 7.266 16 HA PRO 2 HA PRO 2 7.066 -0.499 7.655 17 HB2 PRO 2 1HB PRO 2 7.598 -0.713 4.966 18 HB3 PRO 2 2HB PRO 2 8.805 -0.169 6.152 19 HG2 PRO 2 1HG PRO 2 8.437 -2.878 4.942 20 HG3 PRO 2 2HG PRO 2 9.934 -1.966 5.225 21 HD2 PRO 2 1HD PRO 2 9.145 -3.956 6.891 22 HD3 PRO 2 2HD PRO 2 10.003 -2.519 7.496 23 H LYS 3 H LYS 3 4.982 -0.082 6.900 24 HA LYS 3 HA LYS 3 3.270 -2.314 6.551 25 HB2 LYS 3 1HB LYS 3 2.581 0.532 5.803 26 HB3 LYS 3 2HB LYS 3 1.490 -0.741 6.348 27 HG2 LYS 3 1HG LYS 3 3.695 0.470 8.044 28 HG3 LYS 3 2HG LYS 3 1.998 0.924 8.137 29 HD2 LYS 3 1HD LYS 3 1.506 -1.556 8.556 30 HD3 LYS 3 2HD LYS 3 3.243 -1.747 8.811 31 HE2 LYS 3 1HE LYS 3 2.042 -1.358 10.948 32 HE3 LYS 3 2HE LYS 3 3.192 -0.067 10.598 33 HZ1 LYS 3 3HZ LYS 3 0.695 0.415 11.272 34 HZ2 LYS 3 1HZ LYS 3 0.473 0.266 9.595 35 HZ3 LYS 3 2HZ LYS 3 1.553 1.420 10.205 36 HA PRO 4 HA PRO 4 4.004 -2.805 2.157 37 HB2 PRO 4 1HB PRO 4 1.893 -4.393 1.479 38 HB3 PRO 4 2HB PRO 4 3.273 -4.995 2.424 39 HG2 PRO 4 1HG PRO 4 0.608 -4.040 3.389 40 HG3 PRO 4 2HG PRO 4 1.501 -5.508 3.842 41 HD2 PRO 4 1HD PRO 4 1.540 -3.301 5.402 42 HD3 PRO 4 2HD PRO 4 2.976 -4.340 5.236 43 H GLN 5 H GLN 5 3.368 -1.813 0.244 44 HA GLN 5 HA GLN 5 1.471 0.315 0.456 45 HB2 GLN 5 1HB GLN 5 1.927 0.545 -2.046 46 HB3 GLN 5 2HB GLN 5 3.322 0.717 -0.980 47 HG2 GLN 5 1HG GLN 5 3.972 -1.607 -1.405 48 HG3 GLN 5 2HG GLN 5 2.542 -1.842 -2.407 49 HE21 GLN 5 2HE2 GLN 5 4.290 -2.389 -4.103 50 HE22 GLN 5 1HE2 GLN 5 4.951 -1.090 -4.982 51 H GLN 6 H GLN 6 -0.638 0.338 -0.015 52 HA GLN 6 HA GLN 6 -1.924 -2.138 -0.830 53 HB2 GLN 6 1HB GLN 6 -3.009 0.578 -0.052 54 HB3 GLN 6 2HB GLN 6 -4.022 -0.800 -0.485 55 HG2 GLN 6 1HG GLN 6 -3.057 -2.122 1.336 56 HG3 GLN 6 2HG GLN 6 -1.977 -0.792 1.752 57 HE21 GLN 6 2HE2 GLN 6 -4.902 -2.189 2.611 58 HE22 GLN 6 1HE2 GLN 6 -5.629 -0.839 3.352 59 H PHE 7 H PHE 7 -2.515 -2.635 -2.837 60 HA PHE 7 HA PHE 7 -1.899 -1.018 -5.067 61 HB2 PHE 7 1HB PHE 7 -3.059 -2.698 -6.382 62 HB3 PHE 7 2HB PHE 7 -2.116 -3.502 -5.126 63 HD1 PHE 7 HD1 PHE 7 -3.210 -4.522 -3.181 64 HD2 PHE 7 HD2 PHE 7 -5.495 -2.627 -6.285 65 HE1 PHE 7 HE1 PHE 7 -5.273 -5.588 -2.313 66 HE2 PHE 7 HE2 PHE 7 -7.559 -3.691 -5.416 67 HZ PHE 7 HZ PHE 7 -7.448 -5.171 -3.430 68 H PHE 8 H PHE 8 -4.974 -1.719 -3.440 69 HA PHE 8 HA PHE 8 -6.650 -0.240 -5.144 70 HB2 PHE 8 1HB PHE 8 -7.491 -1.855 -3.490 71 HB3 PHE 8 2HB PHE 8 -6.968 -0.790 -2.185 72 HD1 PHE 8 HD1 PHE 8 -9.161 -0.930 -5.206 73 HD2 PHE 8 HD2 PHE 8 -8.357 0.979 -1.442 74 HE1 PHE 8 HE1 PHE 8 -11.288 0.329 -5.390 75 HE2 PHE 8 HE2 PHE 8 -10.486 2.240 -1.626 76 HZ PHE 8 HZ PHE 8 -11.952 1.913 -3.602 77 H GLY 9 H GLY 9 -4.930 0.695 -2.182 78 HA2 GLY 9 1HA GLY 9 -5.939 3.243 -1.802 79 HA3 GLY 9 2HA GLY 9 -4.300 2.759 -1.383 80 H LEU 10 H LEU 10 -3.747 2.122 -4.281 81 HA LEU 10 HA LEU 10 -2.690 4.678 -5.002 82 HB2 LEU 10 1HB LEU 10 -2.971 2.141 -6.627 83 HB3 LEU 10 2HB LEU 10 -2.034 3.548 -7.113 84 HG LEU 10 HG LEU 10 -1.560 1.973 -4.562 85 HD11 LEU 10 1HD1 LEU 10 0.435 1.096 -5.745 86 HD12 LEU 10 2HD1 LEU 10 -0.082 1.928 -7.212 87 HD13 LEU 10 3HD1 LEU 10 -1.060 0.618 -6.548 88 HD21 LEU 10 3HD2 LEU 10 -0.266 4.377 -5.844 89 HD22 LEU 10 1HD2 LEU 10 0.734 3.266 -4.909 90 HD23 LEU 10 2HD2 LEU 10 -0.630 4.079 -4.143 91 H MET 11 H MET 11 -3.363 6.137 -6.532 92 HA MET 11 HA MET 11 -6.191 6.038 -7.240 93 HB2 MET 11 1HB MET 11 -4.057 8.154 -7.597 94 HB3 MET 11 2HB MET 11 -5.729 8.344 -8.123 95 HG2 MET 11 1HG MET 11 -6.520 8.012 -5.829 96 HG3 MET 11 2HG MET 11 -4.867 7.731 -5.281 97 HE1 MET 11 3HE MET 11 -6.105 10.658 -7.938 98 HE2 MET 11 1HE MET 11 -6.882 11.569 -6.646 99 HE3 MET 11 2HE MET 11 -7.340 9.888 -6.946 Start of MODEL 15 1 H1 ARG 1 1H ARG 1 9.167 -5.345 11.147 2 H2 ARG 1 2H ARG 1 8.188 -3.956 11.195 3 H3 ARG 1 3H ARG 1 9.879 -3.812 11.296 4 HA ARG 1 HA ARG 1 10.170 -3.926 9.109 5 HB2 ARG 1 1HB ARG 1 8.906 -5.532 7.685 6 HB3 ARG 1 2HB ARG 1 9.640 -6.313 9.081 7 HG2 ARG 1 1HG ARG 1 7.540 -7.192 9.406 8 HG3 ARG 1 2HG ARG 1 7.192 -5.628 10.136 9 HD2 ARG 1 1HD ARG 1 6.641 -4.919 7.653 10 HD3 ARG 1 2HD ARG 1 6.457 -6.653 7.407 11 HE ARG 1 HE ARG 1 4.637 -4.934 8.792 12 HH11 ARG 1 1HH1 ARG 1 6.024 -8.106 8.733 13 HH12 ARG 1 2HH1 ARG 1 4.662 -8.864 9.493 14 HH21 ARG 1 1HH2 ARG 1 2.852 -5.923 9.791 15 HH22 ARG 1 2HH2 ARG 1 2.867 -7.629 10.089 16 HA PRO 2 HA PRO 2 7.248 -0.744 8.060 17 HB2 PRO 2 1HB PRO 2 7.681 -0.479 5.362 18 HB3 PRO 2 2HB PRO 2 8.835 0.092 6.588 19 HG2 PRO 2 1HG PRO 2 8.856 -2.462 5.023 20 HG3 PRO 2 2HG PRO 2 10.189 -1.335 5.350 21 HD2 PRO 2 1HD PRO 2 9.895 -3.608 6.785 22 HD3 PRO 2 2HD PRO 2 10.490 -2.111 7.540 23 H LYS 3 H LYS 3 5.109 -0.585 7.406 24 HA LYS 3 HA LYS 3 3.717 -2.968 6.814 25 HB2 LYS 3 1HB LYS 3 2.625 -0.206 6.287 26 HB3 LYS 3 2HB LYS 3 1.752 -1.655 6.790 27 HG2 LYS 3 1HG LYS 3 3.736 -0.071 8.451 28 HG3 LYS 3 2HG LYS 3 1.997 -0.199 8.721 29 HD2 LYS 3 1HD LYS 3 2.386 -2.739 8.902 30 HD3 LYS 3 2HD LYS 3 4.102 -2.347 9.041 31 HE2 LYS 3 1HE LYS 3 1.892 -1.321 10.850 32 HE3 LYS 3 2HE LYS 3 3.092 -2.541 11.272 33 HZ1 LYS 3 3HZ LYS 3 3.410 0.030 11.797 34 HZ2 LYS 3 1HZ LYS 3 4.110 -0.015 10.248 35 HZ3 LYS 3 2HZ LYS 3 4.718 -1.009 11.481 36 HA PRO 4 HA PRO 4 4.324 -3.110 2.414 37 HB2 PRO 4 1HB PRO 4 2.164 -4.589 1.630 38 HB3 PRO 4 2HB PRO 4 3.526 -5.295 2.528 39 HG2 PRO 4 1HG PRO 4 0.895 -4.312 3.571 40 HG3 PRO 4 2HG PRO 4 1.729 -5.847 3.907 41 HD2 PRO 4 1HD PRO 4 1.872 -3.786 5.639 42 HD3 PRO 4 2HD PRO 4 3.278 -4.839 5.353 43 H GLN 5 H GLN 5 3.644 -2.066 0.515 44 HA GLN 5 HA GLN 5 1.907 0.171 0.865 45 HB2 GLN 5 1HB GLN 5 3.210 -1.009 -1.597 46 HB3 GLN 5 2HB GLN 5 2.285 0.492 -1.601 47 HG2 GLN 5 1HG GLN 5 3.813 1.474 0.040 48 HG3 GLN 5 2HG GLN 5 4.718 -0.039 0.128 49 HE21 GLN 5 2HE2 GLN 5 6.408 1.836 -0.577 50 HE22 GLN 5 1HE2 GLN 5 6.661 1.938 -2.258 51 H GLN 6 H GLN 6 -0.202 0.428 0.329 52 HA GLN 6 HA GLN 6 -1.671 -1.967 -0.563 53 HB2 GLN 6 1HB GLN 6 -2.639 0.634 0.656 54 HB3 GLN 6 2HB GLN 6 -3.670 -0.721 0.206 55 HG2 GLN 6 1HG GLN 6 -3.301 -1.117 2.485 56 HG3 GLN 6 2HG GLN 6 -2.082 -2.137 1.728 57 HE21 GLN 6 2HE2 GLN 6 -0.987 0.964 1.211 58 HE22 GLN 6 1HE2 GLN 6 -0.021 1.149 2.600 59 H PHE 7 H PHE 7 -1.820 -2.105 -2.707 60 HA PHE 7 HA PHE 7 -1.732 0.097 -4.497 61 HB2 PHE 7 1HB PHE 7 -2.623 -2.769 -4.850 62 HB3 PHE 7 2HB PHE 7 -2.535 -1.610 -6.177 63 HD1 PHE 7 HD1 PHE 7 -0.344 -0.594 -6.809 64 HD2 PHE 7 HD2 PHE 7 -0.641 -3.731 -3.891 65 HE1 PHE 7 HE1 PHE 7 2.089 -1.017 -7.018 66 HE2 PHE 7 HE2 PHE 7 1.796 -4.152 -4.096 67 HZ PHE 7 HZ PHE 7 3.160 -2.795 -5.662 68 H PHE 8 H PHE 8 -4.389 -1.776 -3.099 69 HA PHE 8 HA PHE 8 -6.487 -0.725 -4.632 70 HB2 PHE 8 1HB PHE 8 -6.437 -1.719 -1.776 71 HB3 PHE 8 2HB PHE 8 -7.917 -1.332 -2.655 72 HD1 PHE 8 HD1 PHE 8 -8.581 -2.643 -4.648 73 HD2 PHE 8 HD2 PHE 8 -5.143 -3.697 -2.298 74 HE1 PHE 8 HE1 PHE 8 -8.537 -4.880 -5.715 75 HE2 PHE 8 HE2 PHE 8 -5.101 -5.936 -3.365 76 HZ PHE 8 HZ PHE 8 -6.798 -6.527 -5.073 77 H GLY 9 H GLY 9 -6.559 1.434 -4.958 78 HA2 GLY 9 1HA GLY 9 -7.820 3.324 -3.767 79 HA3 GLY 9 2HA GLY 9 -6.488 3.250 -2.617 80 H LEU 10 H LEU 10 -4.619 2.549 -4.867 81 HA LEU 10 HA LEU 10 -3.756 5.205 -5.460 82 HB2 LEU 10 1HB LEU 10 -2.270 3.195 -5.206 83 HB3 LEU 10 2HB LEU 10 -2.866 2.612 -6.754 84 HG LEU 10 HG LEU 10 -1.657 5.375 -6.463 85 HD11 LEU 10 1HD1 LEU 10 -0.255 2.728 -6.861 86 HD12 LEU 10 2HD1 LEU 10 0.083 3.968 -5.657 87 HD13 LEU 10 3HD1 LEU 10 0.468 4.259 -7.352 88 HD21 LEU 10 3HD2 LEU 10 -2.384 3.555 -8.751 89 HD22 LEU 10 1HD2 LEU 10 -1.005 4.629 -8.951 90 HD23 LEU 10 2HD2 LEU 10 -2.592 5.296 -8.593 91 H MET 11 H MET 11 -4.337 6.494 -7.086 92 HA MET 11 HA MET 11 -5.113 5.463 -9.670 93 HB2 MET 11 1HB MET 11 -7.218 5.202 -8.407 94 HB3 MET 11 2HB MET 11 -7.172 6.913 -7.985 95 HG2 MET 11 1HG MET 11 -7.302 7.528 -10.356 96 HG3 MET 11 2HG MET 11 -7.262 5.826 -10.816 97 HE1 MET 11 3HE MET 11 -9.739 7.840 -11.763 98 HE2 MET 11 1HE MET 11 -10.830 6.457 -11.757 99 HE3 MET 11 2HE MET 11 -9.139 6.251 -12.234 Start of MODEL 16 1 H1 ARG 1 1H ARG 1 10.229 -3.847 9.401 2 H2 ARG 1 2H ARG 1 10.672 -4.832 8.089 3 H3 ARG 1 3H ARG 1 10.590 -5.484 9.656 4 HA ARG 1 HA ARG 1 8.657 -5.811 7.925 5 HB2 ARG 1 1HB ARG 1 8.997 -6.411 10.504 6 HB3 ARG 1 2HB ARG 1 7.801 -5.142 10.731 7 HG2 ARG 1 1HG ARG 1 7.429 -7.526 8.882 8 HG3 ARG 1 2HG ARG 1 6.804 -7.440 10.526 9 HD2 ARG 1 1HD ARG 1 6.064 -5.612 8.222 10 HD3 ARG 1 2HD ARG 1 5.036 -6.817 8.983 11 HE ARG 1 HE ARG 1 6.026 -4.830 10.831 12 HH11 ARG 1 1HH1 ARG 1 3.624 -5.664 8.485 13 HH12 ARG 1 2HH1 ARG 1 2.415 -4.613 9.143 14 HH21 ARG 1 1HH2 ARG 1 4.444 -3.452 11.705 15 HH22 ARG 1 2HH2 ARG 1 2.878 -3.361 10.967 16 HA PRO 2 HA PRO 2 7.594 -1.203 7.927 17 HB2 PRO 2 1HB PRO 2 7.746 -0.858 5.196 18 HB3 PRO 2 2HB PRO 2 9.127 -0.625 6.287 19 HG2 PRO 2 1HG PRO 2 8.423 -3.006 4.616 20 HG3 PRO 2 2HG PRO 2 10.000 -2.228 4.860 21 HD2 PRO 2 1HD PRO 2 9.325 -4.487 6.184 22 HD3 PRO 2 2HD PRO 2 10.326 -3.233 6.948 23 H LYS 3 H LYS 3 5.515 -0.432 7.447 24 HA LYS 3 HA LYS 3 3.471 -2.312 7.187 25 HB2 LYS 3 1HB LYS 3 3.054 0.536 6.297 26 HB3 LYS 3 2HB LYS 3 1.966 -0.516 7.196 27 HG2 LYS 3 1HG LYS 3 4.508 0.769 8.231 28 HG3 LYS 3 2HG LYS 3 2.858 1.146 8.715 29 HD2 LYS 3 1HD LYS 3 2.634 -1.257 9.483 30 HD3 LYS 3 2HD LYS 3 4.372 -1.426 9.225 31 HE2 LYS 3 1HE LYS 3 4.730 0.530 10.756 32 HE3 LYS 3 2HE LYS 3 3.000 0.519 11.102 33 HZ1 LYS 3 3HZ LYS 3 3.163 -1.345 12.331 34 HZ2 LYS 3 1HZ LYS 3 4.771 -0.837 12.526 35 HZ3 LYS 3 2HZ LYS 3 4.392 -2.020 11.372 36 HA PRO 4 HA PRO 4 3.528 -3.127 2.815 37 HB2 PRO 4 1HB PRO 4 0.945 -3.922 2.389 38 HB3 PRO 4 2HB PRO 4 2.121 -4.922 3.270 39 HG2 PRO 4 1HG PRO 4 0.038 -3.069 4.361 40 HG3 PRO 4 2HG PRO 4 0.411 -4.739 4.840 41 HD2 PRO 4 1HD PRO 4 1.347 -2.643 6.259 42 HD3 PRO 4 2HD PRO 4 2.334 -4.107 6.024 43 H GLN 5 H GLN 5 3.115 -2.054 0.883 44 HA GLN 5 HA GLN 5 2.069 0.600 1.066 45 HB2 GLN 5 1HB GLN 5 2.916 -1.084 -1.302 46 HB3 GLN 5 2HB GLN 5 2.423 0.606 -1.428 47 HG2 GLN 5 1HG GLN 5 4.216 1.274 0.095 48 HG3 GLN 5 2HG GLN 5 4.686 -0.409 0.317 49 HE21 GLN 5 2HE2 GLN 5 6.802 0.813 -0.573 50 HE22 GLN 5 1HE2 GLN 5 7.011 0.720 -2.261 51 H GLN 6 H GLN 6 0.032 1.264 0.853 52 HA GLN 6 HA GLN 6 -2.026 -0.660 0.044 53 HB2 GLN 6 1HB GLN 6 -2.171 2.117 1.243 54 HB3 GLN 6 2HB GLN 6 -3.584 1.152 0.808 55 HG2 GLN 6 1HG GLN 6 -2.880 -0.625 2.336 56 HG3 GLN 6 2HG GLN 6 -1.419 0.273 2.738 57 HE21 GLN 6 2HE2 GLN 6 -4.125 -0.503 4.233 58 HE22 GLN 6 1HE2 GLN 6 -4.509 0.951 5.032 59 H PHE 7 H PHE 7 -1.219 -0.610 -2.220 60 HA PHE 7 HA PHE 7 -1.840 1.822 -3.740 61 HB2 PHE 7 1HB PHE 7 -0.900 0.568 -5.650 62 HB3 PHE 7 2HB PHE 7 0.223 0.626 -4.290 63 HD1 PHE 7 HD1 PHE 7 -2.083 -1.505 -6.224 64 HD2 PHE 7 HD2 PHE 7 0.716 -1.363 -2.968 65 HE1 PHE 7 HE1 PHE 7 -2.025 -3.982 -6.167 66 HE2 PHE 7 HE2 PHE 7 0.773 -3.843 -2.912 67 HZ PHE 7 HZ PHE 7 -0.598 -5.151 -4.511 68 H PHE 8 H PHE 8 -3.641 -0.541 -2.482 69 HA PHE 8 HA PHE 8 -5.152 -1.455 -4.729 70 HB2 PHE 8 1HB PHE 8 -5.796 -1.392 -1.775 71 HB3 PHE 8 2HB PHE 8 -6.780 -2.203 -2.993 72 HD1 PHE 8 HD1 PHE 8 -5.853 -4.123 -4.286 73 HD2 PHE 8 HD2 PHE 8 -3.707 -2.325 -1.028 74 HE1 PHE 8 HE1 PHE 8 -4.367 -6.107 -4.167 75 HE2 PHE 8 HE2 PHE 8 -2.222 -4.306 -0.912 76 HZ PHE 8 HZ PHE 8 -2.552 -6.197 -2.481 77 H GLY 9 H GLY 9 -6.045 0.110 -5.972 78 HA2 GLY 9 1HA GLY 9 -7.799 1.514 -6.576 79 HA3 GLY 9 2HA GLY 9 -8.302 1.565 -4.889 80 H LEU 10 H LEU 10 -5.036 2.201 -5.008 81 HA LEU 10 HA LEU 10 -5.325 4.888 -4.195 82 HB2 LEU 10 1HB LEU 10 -3.384 3.562 -3.549 83 HB3 LEU 10 2HB LEU 10 -2.891 3.415 -5.233 84 HG LEU 10 HG LEU 10 -2.526 5.838 -5.368 85 HD11 LEU 10 1HD1 LEU 10 -3.728 5.773 -2.603 86 HD12 LEU 10 2HD1 LEU 10 -4.107 6.847 -3.952 87 HD13 LEU 10 3HD1 LEU 10 -2.607 7.062 -3.051 88 HD21 LEU 10 3HD2 LEU 10 -0.679 6.006 -3.665 89 HD22 LEU 10 1HD2 LEU 10 -0.639 4.521 -4.619 90 HD23 LEU 10 2HD2 LEU 10 -1.256 4.491 -2.966 91 H MET 11 H MET 11 -4.442 3.433 -7.306 92 HA MET 11 HA MET 11 -4.206 4.345 -9.407 93 HB2 MET 11 1HB MET 11 -6.652 4.544 -9.060 94 HB3 MET 11 2HB MET 11 -6.407 6.155 -8.386 95 HG2 MET 11 1HG MET 11 -5.444 6.926 -10.503 96 HG3 MET 11 2HG MET 11 -5.583 5.304 -11.178 97 HE1 MET 11 3HE MET 11 -8.812 8.354 -10.210 98 HE2 MET 11 1HE MET 11 -7.153 8.254 -9.631 99 HE3 MET 11 2HE MET 11 -8.414 7.264 -8.887 Start of MODEL 17 1 H1 ARG 1 1H ARG 1 10.128 -5.401 5.142 2 H2 ARG 1 2H ARG 1 9.018 -5.588 6.414 3 H3 ARG 1 3H ARG 1 10.422 -4.659 6.638 4 HA ARG 1 HA ARG 1 9.674 -2.942 5.279 5 HB2 ARG 1 1HB ARG 1 7.389 -3.286 4.082 6 HB3 ARG 1 2HB ARG 1 8.820 -4.014 3.374 7 HG2 ARG 1 1HG ARG 1 7.114 -5.691 3.325 8 HG3 ARG 1 2HG ARG 1 8.224 -6.162 4.600 9 HD2 ARG 1 1HD ARG 1 6.649 -5.832 6.251 10 HD3 ARG 1 2HD ARG 1 5.939 -4.434 5.449 11 HE ARG 1 HE ARG 1 5.410 -6.869 4.030 12 HH11 ARG 1 1HH1 ARG 1 4.529 -4.911 6.743 13 HH12 ARG 1 2HH1 ARG 1 2.898 -5.488 6.807 14 HH21 ARG 1 1HH2 ARG 1 3.268 -7.632 4.107 15 HH22 ARG 1 2HH2 ARG 1 2.185 -7.029 5.313 16 HA PRO 2 HA PRO 2 7.179 -1.671 8.701 17 HB2 PRO 2 1HB PRO 2 6.085 0.648 7.737 18 HB3 PRO 2 2HB PRO 2 7.808 0.504 8.105 19 HG2 PRO 2 1HG PRO 2 6.435 0.177 5.458 20 HG3 PRO 2 2HG PRO 2 7.838 1.188 5.868 21 HD2 PRO 2 1HD PRO 2 8.186 -1.210 4.737 22 HD3 PRO 2 2HD PRO 2 9.283 -0.659 6.027 23 H LYS 3 H LYS 3 4.623 -0.086 7.693 24 HA LYS 3 HA LYS 3 2.882 -2.343 7.774 25 HB2 LYS 3 1HB LYS 3 1.201 -0.402 6.989 26 HB3 LYS 3 2HB LYS 3 1.768 -0.516 8.654 27 HG2 LYS 3 1HG LYS 3 1.958 1.784 7.705 28 HG3 LYS 3 2HG LYS 3 3.502 1.131 8.240 29 HD2 LYS 3 1HD LYS 3 4.267 0.776 6.031 30 HD3 LYS 3 2HD LYS 3 2.630 0.795 5.372 31 HE2 LYS 3 1HE LYS 3 3.767 2.859 4.793 32 HE3 LYS 3 2HE LYS 3 2.465 3.201 5.928 33 HZ1 LYS 3 3HZ LYS 3 3.899 3.934 7.437 34 HZ2 LYS 3 1HZ LYS 3 5.081 3.920 6.217 35 HZ3 LYS 3 2HZ LYS 3 4.917 2.586 7.252 36 HA PRO 4 HA PRO 4 2.883 -3.312 3.493 37 HB2 PRO 4 1HB PRO 4 0.316 -4.176 3.060 38 HB3 PRO 4 2HB PRO 4 1.496 -5.110 4.004 39 HG2 PRO 4 1HG PRO 4 -0.652 -3.261 4.973 40 HG3 PRO 4 2HG PRO 4 -0.231 -4.889 5.551 41 HD2 PRO 4 1HD PRO 4 0.616 -2.671 6.853 42 HD3 PRO 4 2HD PRO 4 1.636 -4.125 6.744 43 H GLN 5 H GLN 5 2.800 -2.068 1.688 44 HA GLN 5 HA GLN 5 1.362 0.403 1.701 45 HB2 GLN 5 1HB GLN 5 3.536 0.185 0.572 46 HB3 GLN 5 2HB GLN 5 2.833 -0.971 -0.559 47 HG2 GLN 5 1HG GLN 5 1.315 0.705 -1.426 48 HG3 GLN 5 2HG GLN 5 1.814 1.858 -0.190 49 HE21 GLN 5 2HE2 GLN 5 2.167 2.935 -2.589 50 HE22 GLN 5 1HE2 GLN 5 3.773 2.830 -3.139 51 H GLN 6 H GLN 6 -0.615 0.850 0.948 52 HA GLN 6 HA GLN 6 -2.208 -1.314 -0.204 53 HB2 GLN 6 1HB GLN 6 -2.932 1.497 0.664 54 HB3 GLN 6 2HB GLN 6 -4.082 0.311 0.051 55 HG2 GLN 6 1HG GLN 6 -2.314 -0.123 2.475 56 HG3 GLN 6 2HG GLN 6 -3.997 0.394 2.552 57 HE21 GLN 6 2HE2 GLN 6 -5.647 -1.193 2.169 58 HE22 GLN 6 1HE2 GLN 6 -5.290 -2.845 1.953 59 H PHE 7 H PHE 7 -0.870 -1.283 -2.205 60 HA PHE 7 HA PHE 7 -0.814 0.904 -3.977 61 HB2 PHE 7 1HB PHE 7 0.627 -1.079 -4.238 62 HB3 PHE 7 2HB PHE 7 -0.790 -2.050 -4.638 63 HD1 PHE 7 HD1 PHE 7 1.120 0.984 -5.691 64 HD2 PHE 7 HD2 PHE 7 -1.607 -2.122 -6.858 65 HE1 PHE 7 HE1 PHE 7 1.289 1.722 -8.051 66 HE2 PHE 7 HE2 PHE 7 -1.438 -1.384 -9.219 67 HZ PHE 7 HZ PHE 7 0.012 0.539 -9.817 68 H PHE 8 H PHE 8 -3.101 -1.803 -3.694 69 HA PHE 8 HA PHE 8 -4.719 -1.029 -5.891 70 HB2 PHE 8 1HB PHE 8 -4.833 -3.285 -4.968 71 HB3 PHE 8 2HB PHE 8 -5.405 -2.648 -3.425 72 HD1 PHE 8 HD1 PHE 8 -6.237 -2.679 -7.076 73 HD2 PHE 8 HD2 PHE 8 -7.715 -2.380 -3.053 74 HE1 PHE 8 HE1 PHE 8 -8.565 -2.727 -7.927 75 HE2 PHE 8 HE2 PHE 8 -10.042 -2.428 -3.906 76 HZ PHE 8 HZ PHE 8 -10.469 -2.600 -6.342 77 H GLY 9 H GLY 9 -5.528 0.973 -5.972 78 HA2 GLY 9 1HA GLY 9 -7.423 2.359 -5.412 79 HA3 GLY 9 2HA GLY 9 -7.231 1.893 -3.727 80 H LEU 10 H LEU 10 -4.170 2.279 -4.696 81 HA LEU 10 HA LEU 10 -3.761 4.699 -3.308 82 HB2 LEU 10 1HB LEU 10 -1.986 3.035 -3.549 83 HB3 LEU 10 2HB LEU 10 -1.980 3.264 -5.296 84 HG LEU 10 HG LEU 10 -1.239 5.587 -5.022 85 HD11 LEU 10 1HD1 LEU 10 -2.186 6.383 -3.025 86 HD12 LEU 10 2HD1 LEU 10 -0.495 6.183 -2.573 87 HD13 LEU 10 3HD1 LEU 10 -1.683 4.966 -2.103 88 HD21 LEU 10 3HD2 LEU 10 0.998 5.137 -4.114 89 HD22 LEU 10 1HD2 LEU 10 0.455 3.772 -5.088 90 HD23 LEU 10 2HD2 LEU 10 0.402 3.677 -3.327 91 H MET 11 H MET 11 -3.991 3.952 -6.765 92 HA MET 11 HA MET 11 -4.670 6.746 -7.320 93 HB2 MET 11 1HB MET 11 -2.201 6.612 -7.571 94 HB3 MET 11 2HB MET 11 -2.413 5.331 -8.764 95 HG2 MET 11 1HG MET 11 -3.708 6.860 -10.193 96 HG3 MET 11 2HG MET 11 -3.537 8.139 -8.992 97 HE1 MET 11 3HE MET 11 -2.105 6.832 -12.266 98 HE2 MET 11 1HE MET 11 -1.237 8.357 -12.434 99 HE3 MET 11 2HE MET 11 -2.931 8.352 -11.924 Start of MODEL 18 1 H1 ARG 1 1H ARG 1 9.916 -5.571 9.961 2 H2 ARG 1 2H ARG 1 10.182 -4.303 11.059 3 H3 ARG 1 3H ARG 1 10.209 -4.002 9.387 4 HA ARG 1 HA ARG 1 7.763 -5.161 9.872 5 HB2 ARG 1 1HB ARG 1 8.516 -4.417 12.308 6 HB3 ARG 1 2HB ARG 1 8.038 -2.820 11.747 7 HG2 ARG 1 1HG ARG 1 6.216 -5.242 11.559 8 HG3 ARG 1 2HG ARG 1 6.222 -4.149 12.936 9 HD2 ARG 1 1HD ARG 1 5.578 -3.435 10.061 10 HD3 ARG 1 2HD ARG 1 4.471 -3.443 11.426 11 HE ARG 1 HE ARG 1 6.576 -1.701 12.055 12 HH11 ARG 1 1HH1 ARG 1 4.001 -2.039 9.768 13 HH12 ARG 1 2HH1 ARG 1 3.765 -0.335 9.575 14 HH21 ARG 1 1HH2 ARG 1 6.271 0.534 11.809 15 HH22 ARG 1 2HH2 ARG 1 5.048 1.123 10.731 16 HA PRO 2 HA PRO 2 8.515 -1.347 7.175 17 HB2 PRO 2 1HB PRO 2 8.195 -2.599 4.750 18 HB3 PRO 2 2HB PRO 2 9.762 -2.467 5.573 19 HG2 PRO 2 1HG PRO 2 7.846 -4.764 5.525 20 HG3 PRO 2 2HG PRO 2 9.611 -4.768 5.337 21 HD2 PRO 2 1HD PRO 2 8.440 -5.417 7.689 22 HD3 PRO 2 2HD PRO 2 9.994 -4.554 7.633 23 H LYS 3 H LYS 3 6.829 -0.163 6.192 24 HA LYS 3 HA LYS 3 4.210 -0.852 6.966 25 HB2 LYS 3 1HB LYS 3 4.697 1.077 4.707 26 HB3 LYS 3 2HB LYS 3 3.530 1.175 6.025 27 HG2 LYS 3 1HG LYS 3 6.533 1.546 6.252 28 HG3 LYS 3 2HG LYS 3 5.312 2.803 6.387 29 HD2 LYS 3 1HD LYS 3 4.352 1.620 8.365 30 HD3 LYS 3 2HD LYS 3 5.664 0.444 8.264 31 HE2 LYS 3 1HE LYS 3 6.224 3.407 8.455 32 HE3 LYS 3 2HE LYS 3 5.979 2.420 9.895 33 HZ1 LYS 3 3HZ LYS 3 8.020 1.980 7.784 34 HZ2 LYS 3 1HZ LYS 3 7.749 0.940 9.101 35 HZ3 LYS 3 2HZ LYS 3 8.308 2.520 9.370 36 HA PRO 4 HA PRO 4 3.108 -3.620 3.666 37 HB2 PRO 4 1HB PRO 4 0.386 -3.364 3.643 38 HB3 PRO 4 2HB PRO 4 1.255 -4.186 4.958 39 HG2 PRO 4 1HG PRO 4 0.265 -1.361 4.840 40 HG3 PRO 4 2HG PRO 4 0.071 -2.561 6.136 41 HD2 PRO 4 1HD PRO 4 1.979 -0.662 6.281 42 HD3 PRO 4 2HD PRO 4 2.282 -2.311 6.878 43 H GLN 5 H GLN 5 2.631 -3.593 1.448 44 HA GLN 5 HA GLN 5 2.784 -1.050 0.157 45 HB2 GLN 5 1HB GLN 5 3.787 -3.080 -0.820 46 HB3 GLN 5 2HB GLN 5 2.178 -3.779 -1.012 47 HG2 GLN 5 1HG GLN 5 1.538 -1.959 -2.526 48 HG3 GLN 5 2HG GLN 5 3.103 -1.183 -2.284 49 HE21 GLN 5 2HE2 GLN 5 4.553 -1.628 -3.938 50 HE22 GLN 5 1HE2 GLN 5 4.568 -3.053 -4.870 51 H GLN 6 H GLN 6 1.198 0.240 -0.570 52 HA GLN 6 HA GLN 6 -1.595 -0.646 -0.197 53 HB2 GLN 6 1HB GLN 6 -0.351 2.097 -0.495 54 HB3 GLN 6 2HB GLN 6 -2.088 1.805 -0.414 55 HG2 GLN 6 1HG GLN 6 -1.827 0.746 1.786 56 HG3 GLN 6 2HG GLN 6 -0.081 0.983 1.705 57 HE21 GLN 6 2HE2 GLN 6 -2.920 2.369 2.894 58 HE22 GLN 6 1HE2 GLN 6 -2.356 3.965 3.094 59 H PHE 7 H PHE 7 -2.916 -0.972 -1.865 60 HA PHE 7 HA PHE 7 -2.500 0.319 -4.430 61 HB2 PHE 7 1HB PHE 7 -0.986 -1.590 -4.636 62 HB3 PHE 7 2HB PHE 7 -2.277 -2.689 -4.159 63 HD1 PHE 7 HD1 PHE 7 -1.613 0.041 -6.652 64 HD2 PHE 7 HD2 PHE 7 -3.520 -3.726 -5.856 65 HE1 PHE 7 HE1 PHE 7 -2.374 -0.073 -9.011 66 HE2 PHE 7 HE2 PHE 7 -4.281 -3.839 -8.213 67 HZ PHE 7 HZ PHE 7 -3.707 -2.012 -9.789 68 H PHE 8 H PHE 8 -4.555 0.582 -2.614 69 HA PHE 8 HA PHE 8 -6.755 -1.154 -3.184 70 HB2 PHE 8 1HB PHE 8 -6.647 1.596 -1.934 71 HB3 PHE 8 2HB PHE 8 -8.096 0.593 -2.012 72 HD1 PHE 8 HD1 PHE 8 -8.150 -1.622 -0.845 73 HD2 PHE 8 HD2 PHE 8 -4.898 1.144 -0.356 74 HE1 PHE 8 HE1 PHE 8 -7.418 -2.841 1.188 75 HE2 PHE 8 HE2 PHE 8 -4.169 -0.076 1.678 76 HZ PHE 8 HZ PHE 8 -5.428 -2.066 2.447 77 H GLY 9 H GLY 9 -5.318 0.298 -5.438 78 HA2 GLY 9 1HA GLY 9 -6.067 0.888 -7.564 79 HA3 GLY 9 2HA GLY 9 -7.714 0.969 -6.937 80 H LEU 10 H LEU 10 -5.807 2.564 -4.808 81 HA LEU 10 HA LEU 10 -6.850 5.124 -5.457 82 HB2 LEU 10 1HB LEU 10 -5.649 5.937 -3.571 83 HB3 LEU 10 2HB LEU 10 -6.177 4.312 -3.155 84 HG LEU 10 HG LEU 10 -3.394 5.085 -4.117 85 HD11 LEU 10 1HD1 LEU 10 -3.945 5.772 -1.797 86 HD12 LEU 10 2HD1 LEU 10 -2.717 4.508 -1.843 87 HD13 LEU 10 3HD1 LEU 10 -4.381 4.106 -1.424 88 HD21 LEU 10 3HD2 LEU 10 -2.941 2.659 -3.364 89 HD22 LEU 10 1HD2 LEU 10 -3.794 2.857 -4.890 90 HD23 LEU 10 2HD2 LEU 10 -4.687 2.431 -3.429 91 H MET 11 H MET 11 -6.041 6.789 -6.593 92 HA MET 11 HA MET 11 -4.265 6.511 -8.649 93 HB2 MET 11 1HB MET 11 -4.831 8.976 -6.993 94 HB3 MET 11 2HB MET 11 -3.944 8.998 -8.519 95 HG2 MET 11 1HG MET 11 -5.875 8.030 -9.683 96 HG3 MET 11 2HG MET 11 -6.760 7.929 -8.162 97 HE1 MET 11 3HE MET 11 -4.996 9.928 -10.706 98 HE2 MET 11 1HE MET 11 -4.433 11.080 -9.498 99 HE3 MET 11 2HE MET 11 -5.668 11.552 -10.673 Start of MODEL 19 1 H1 ARG 1 1H ARG 1 9.037 -5.317 9.350 2 H2 ARG 1 2H ARG 1 9.843 -4.413 10.542 3 H3 ARG 1 3H ARG 1 10.001 -3.995 8.903 4 HA ARG 1 HA ARG 1 7.302 -4.052 9.997 5 HB2 ARG 1 1HB ARG 1 9.061 -2.865 11.608 6 HB3 ARG 1 2HB ARG 1 8.950 -1.567 10.424 7 HG2 ARG 1 1HG ARG 1 6.530 -2.812 11.776 8 HG3 ARG 1 2HG ARG 1 7.341 -1.364 12.364 9 HD2 ARG 1 1HD ARG 1 6.975 -0.346 10.073 10 HD3 ARG 1 2HD ARG 1 5.947 -1.728 9.702 11 HE ARG 1 HE ARG 1 5.187 -0.433 12.150 12 HH11 ARG 1 1HH1 ARG 1 5.005 -0.329 8.695 13 HH12 ARG 1 2HH1 ARG 1 3.522 0.564 8.663 14 HH21 ARG 1 1HH2 ARG 1 3.242 0.739 12.114 15 HH22 ARG 1 2HH2 ARG 1 2.523 1.167 10.598 16 HA PRO 2 HA PRO 2 8.335 -2.310 5.712 17 HB2 PRO 2 1HB PRO 2 6.885 -4.129 4.253 18 HB3 PRO 2 2HB PRO 2 8.586 -4.383 4.698 19 HG2 PRO 2 1HG PRO 2 6.114 -5.435 6.019 20 HG3 PRO 2 2HG PRO 2 7.620 -6.285 5.614 21 HD2 PRO 2 1HD PRO 2 7.132 -5.405 8.124 22 HD3 PRO 2 2HD PRO 2 8.776 -5.389 7.443 23 H LYS 3 H LYS 3 6.927 -0.943 4.588 24 HA LYS 3 HA LYS 3 4.611 -0.074 5.899 25 HB2 LYS 3 1HB LYS 3 5.022 0.306 2.934 26 HB3 LYS 3 2HB LYS 3 4.293 1.413 4.095 27 HG2 LYS 3 1HG LYS 3 7.225 0.666 3.901 28 HG3 LYS 3 2HG LYS 3 6.504 2.234 3.548 29 HD2 LYS 3 1HD LYS 3 5.703 2.290 5.957 30 HD3 LYS 3 2HD LYS 3 6.707 0.871 6.243 31 HE2 LYS 3 1HE LYS 3 8.711 2.057 5.727 32 HE3 LYS 3 2HE LYS 3 7.818 3.417 5.050 33 HZ1 LYS 3 3HZ LYS 3 6.906 3.008 7.652 34 HZ2 LYS 3 1HZ LYS 3 7.784 4.332 7.046 35 HZ3 LYS 3 2HZ LYS 3 8.605 3.003 7.708 36 HA PRO 4 HA PRO 4 1.648 -3.124 4.612 37 HB2 PRO 4 1HB PRO 4 -0.683 -1.708 4.764 38 HB3 PRO 4 2HB PRO 4 0.228 -2.201 6.209 39 HG2 PRO 4 1HG PRO 4 0.264 0.426 4.770 40 HG3 PRO 4 2HG PRO 4 0.097 0.109 6.510 41 HD2 PRO 4 1HD PRO 4 2.477 0.809 5.456 42 HD3 PRO 4 2HD PRO 4 2.377 -0.383 6.774 43 H GLN 5 H GLN 5 0.460 -3.784 2.770 44 HA GLN 5 HA GLN 5 1.109 -2.418 0.350 45 HB2 GLN 5 1HB GLN 5 -0.698 -4.770 0.933 46 HB3 GLN 5 2HB GLN 5 -0.388 -4.164 -0.694 47 HG2 GLN 5 1HG GLN 5 2.009 -4.552 -0.417 48 HG3 GLN 5 2HG GLN 5 1.757 -5.077 1.246 49 HE21 GLN 5 2HE2 GLN 5 2.185 -6.266 -1.857 50 HE22 GLN 5 1HE2 GLN 5 1.443 -7.785 -1.663 51 H GLN 6 H GLN 6 0.118 -0.694 -0.437 52 HA GLN 6 HA GLN 6 -2.808 -0.474 -0.289 53 HB2 GLN 6 1HB GLN 6 -0.901 1.678 0.673 54 HB3 GLN 6 2HB GLN 6 -2.625 1.917 0.404 55 HG2 GLN 6 1HG GLN 6 -1.428 -0.081 2.349 56 HG3 GLN 6 2HG GLN 6 -2.116 1.477 2.790 57 HE21 GLN 6 2HE2 GLN 6 -2.917 -1.684 2.890 58 HE22 GLN 6 1HE2 GLN 6 -4.595 -1.581 2.618 59 H PHE 7 H PHE 7 -0.445 -0.822 -2.261 60 HA PHE 7 HA PHE 7 -0.289 1.464 -3.897 61 HB2 PHE 7 1HB PHE 7 0.023 -1.470 -4.573 62 HB3 PHE 7 2HB PHE 7 0.425 -0.149 -5.674 63 HD1 PHE 7 HD1 PHE 7 2.204 1.507 -5.046 64 HD2 PHE 7 HD2 PHE 7 1.456 -2.044 -2.744 65 HE1 PHE 7 HE1 PHE 7 4.410 1.759 -3.942 66 HE2 PHE 7 HE2 PHE 7 3.662 -1.790 -1.639 67 HZ PHE 7 HZ PHE 7 5.140 0.111 -2.237 68 H PHE 8 H PHE 8 -2.475 -1.335 -3.992 69 HA PHE 8 HA PHE 8 -3.862 -0.567 -6.341 70 HB2 PHE 8 1HB PHE 8 -3.900 -2.854 -5.267 71 HB3 PHE 8 2HB PHE 8 -4.982 -2.186 -4.044 72 HD1 PHE 8 HD1 PHE 8 -4.586 -2.763 -7.702 73 HD2 PHE 8 HD2 PHE 8 -7.295 -1.834 -4.500 74 HE1 PHE 8 HE1 PHE 8 -6.507 -3.058 -9.241 75 HE2 PHE 8 HE2 PHE 8 -9.218 -2.132 -6.041 76 HZ PHE 8 HZ PHE 8 -8.823 -2.744 -8.411 77 H GLY 9 H GLY 9 -4.005 0.502 -3.061 78 HA2 GLY 9 1HA GLY 9 -6.639 1.497 -2.949 79 HA3 GLY 9 2HA GLY 9 -5.284 2.084 -1.989 80 H LEU 10 H LEU 10 -3.669 2.825 -4.291 81 HA LEU 10 HA LEU 10 -4.639 5.482 -4.674 82 HB2 LEU 10 1HB LEU 10 -2.339 3.902 -5.823 83 HB3 LEU 10 2HB LEU 10 -2.703 5.533 -6.386 84 HG LEU 10 HG LEU 10 -2.553 6.347 -4.038 85 HD11 LEU 10 1HD1 LEU 10 -3.066 4.453 -2.713 86 HD12 LEU 10 2HD1 LEU 10 -1.338 4.694 -2.455 87 HD13 LEU 10 3HD1 LEU 10 -1.899 3.438 -3.558 88 HD21 LEU 10 3HD2 LEU 10 -0.037 5.924 -3.827 89 HD22 LEU 10 1HD2 LEU 10 -0.579 6.603 -5.363 90 HD23 LEU 10 2HD2 LEU 10 -0.191 4.885 -5.243 91 H MET 11 H MET 11 -5.583 6.428 -6.440 92 HA MET 11 HA MET 11 -6.132 4.818 -8.836 93 HB2 MET 11 1HB MET 11 -8.032 4.441 -7.261 94 HB3 MET 11 2HB MET 11 -8.326 6.181 -7.253 95 HG2 MET 11 1HG MET 11 -8.686 6.136 -9.694 96 HG3 MET 11 2HG MET 11 -8.385 4.399 -9.708 97 HE1 MET 11 3HE MET 11 -10.227 2.783 -9.747 98 HE2 MET 11 1HE MET 11 -11.394 2.715 -8.432 99 HE3 MET 11 2HE MET 11 -9.663 2.765 -8.079 Start of MODEL 20 1 H1 ARG 1 1H ARG 1 11.153 -1.844 8.978 2 H2 ARG 1 2H ARG 1 9.874 -0.752 8.738 3 H3 ARG 1 3H ARG 1 10.824 -1.250 7.425 4 HA ARG 1 HA ARG 1 9.738 -3.172 7.157 5 HB2 ARG 1 1HB ARG 1 10.602 -3.677 9.622 6 HB3 ARG 1 2HB ARG 1 8.916 -3.401 10.048 7 HG2 ARG 1 1HG ARG 1 9.781 -5.349 7.881 8 HG3 ARG 1 2HG ARG 1 9.529 -5.817 9.557 9 HD2 ARG 1 1HD ARG 1 7.464 -4.662 7.666 10 HD3 ARG 1 2HD ARG 1 7.495 -6.283 8.344 11 HE ARG 1 HE ARG 1 6.588 -3.878 9.675 12 HH11 ARG 1 1HH1 ARG 1 7.854 -7.083 10.004 13 HH12 ARG 1 2HH1 ARG 1 7.213 -7.324 11.594 14 HH21 ARG 1 1HH2 ARG 1 5.744 -4.186 11.762 15 HH22 ARG 1 2HH2 ARG 1 6.017 -5.683 12.589 16 HA PRO 2 HA PRO 2 6.085 -0.227 7.809 17 HB2 PRO 2 1HB PRO 2 5.868 0.617 5.206 18 HB3 PRO 2 2HB PRO 2 6.896 1.434 6.403 19 HG2 PRO 2 1HG PRO 2 7.659 -0.578 4.321 20 HG3 PRO 2 2HG PRO 2 8.461 0.946 4.757 21 HD2 PRO 2 1HD PRO 2 9.373 -1.430 5.670 22 HD3 PRO 2 2HD PRO 2 9.446 0.035 6.678 23 H LYS 3 H LYS 3 3.964 -0.877 7.375 24 HA LYS 3 HA LYS 3 3.516 -3.516 6.556 25 HB2 LYS 3 1HB LYS 3 1.706 -1.122 6.857 26 HB3 LYS 3 2HB LYS 3 1.076 -2.660 6.273 27 HG2 LYS 3 1HG LYS 3 0.828 -2.430 8.733 28 HG3 LYS 3 2HG LYS 3 1.867 -3.787 8.299 29 HD2 LYS 3 1HD LYS 3 3.842 -2.611 8.881 30 HD3 LYS 3 2HD LYS 3 3.008 -1.056 8.902 31 HE2 LYS 3 1HE LYS 3 1.878 -1.564 10.927 32 HE3 LYS 3 2HE LYS 3 2.251 -3.284 10.797 33 HZ1 LYS 3 3HZ LYS 3 4.668 -1.922 10.749 34 HZ2 LYS 3 1HZ LYS 3 4.060 -2.909 11.990 35 HZ3 LYS 3 2HZ LYS 3 3.763 -1.240 12.013 36 HA PRO 4 HA PRO 4 3.679 -3.200 2.144 37 HB2 PRO 4 1HB PRO 4 1.893 -5.141 1.373 38 HB3 PRO 4 2HB PRO 4 3.484 -5.513 2.070 39 HG2 PRO 4 1HG PRO 4 0.814 -5.423 3.419 40 HG3 PRO 4 2HG PRO 4 2.094 -6.645 3.549 41 HD2 PRO 4 1HD PRO 4 1.777 -4.736 5.438 42 HD3 PRO 4 2HD PRO 4 3.391 -5.329 4.986 43 H GLN 5 H GLN 5 2.864 -1.346 1.291 44 HA GLN 5 HA GLN 5 0.159 -0.502 1.655 45 HB2 GLN 5 1HB GLN 5 2.347 0.463 -0.197 46 HB3 GLN 5 2HB GLN 5 0.773 1.246 -0.046 47 HG2 GLN 5 1HG GLN 5 1.157 1.624 2.341 48 HG3 GLN 5 2HG GLN 5 2.698 0.775 2.249 49 HE21 GLN 5 2HE2 GLN 5 1.409 3.854 2.273 50 HE22 GLN 5 1HE2 GLN 5 2.650 4.674 1.444 51 H GLN 6 H GLN 6 -1.603 -0.983 0.504 52 HA GLN 6 HA GLN 6 -1.339 -2.723 -1.840 53 HB2 GLN 6 1HB GLN 6 -3.775 -1.793 -0.292 54 HB3 GLN 6 2HB GLN 6 -3.797 -2.952 -1.622 55 HG2 GLN 6 1HG GLN 6 -2.224 -3.305 0.948 56 HG3 GLN 6 2HG GLN 6 -3.782 -4.060 0.612 57 HE21 GLN 6 2HE2 GLN 6 -0.625 -4.868 0.693 58 HE22 GLN 6 1HE2 GLN 6 -0.563 -5.999 -0.578 59 H PHE 7 H PHE 7 -1.737 -2.109 -3.886 60 HA PHE 7 HA PHE 7 -1.948 0.683 -4.499 61 HB2 PHE 7 1HB PHE 7 -1.937 -0.049 -6.835 62 HB3 PHE 7 2HB PHE 7 -0.690 -0.900 -5.922 63 HD1 PHE 7 HD1 PHE 7 -4.019 -1.196 -7.502 64 HD2 PHE 7 HD2 PHE 7 -0.864 -3.272 -5.454 65 HE1 PHE 7 HE1 PHE 7 -5.038 -3.367 -8.131 66 HE2 PHE 7 HE2 PHE 7 -1.885 -5.443 -6.082 67 HZ PHE 7 HZ PHE 7 -3.973 -5.490 -7.418 68 H PHE 8 H PHE 8 -4.233 -1.337 -3.373 69 HA PHE 8 HA PHE 8 -6.411 -0.960 -5.154 70 HB2 PHE 8 1HB PHE 8 -6.358 -2.698 -3.387 71 HB3 PHE 8 2HB PHE 8 -6.475 -1.432 -2.163 72 HD1 PHE 8 HD1 PHE 8 -8.219 -2.945 -5.088 73 HD2 PHE 8 HD2 PHE 8 -8.568 -0.429 -1.623 74 HE1 PHE 8 HE1 PHE 8 -10.685 -2.918 -5.354 75 HE2 PHE 8 HE2 PHE 8 -11.034 -0.401 -1.891 76 HZ PHE 8 HZ PHE 8 -12.091 -1.646 -3.757 77 H GLY 9 H GLY 9 -6.744 1.136 -5.765 78 HA2 GLY 9 1HA GLY 9 -7.906 3.149 -5.538 79 HA3 GLY 9 2HA GLY 9 -7.965 2.901 -3.796 80 H LEU 10 H LEU 10 -5.097 2.407 -3.554 81 HA LEU 10 HA LEU 10 -4.231 5.111 -3.216 82 HB2 LEU 10 1HB LEU 10 -2.901 2.422 -2.900 83 HB3 LEU 10 2HB LEU 10 -1.979 3.916 -2.733 84 HG LEU 10 HG LEU 10 -3.590 4.686 -1.000 85 HD11 LEU 10 1HD1 LEU 10 -5.607 3.565 -1.527 86 HD12 LEU 10 2HD1 LEU 10 -5.063 2.790 -0.038 87 HD13 LEU 10 3HD1 LEU 10 -4.817 1.988 -1.591 88 HD21 LEU 10 3HD2 LEU 10 -2.231 2.009 -0.588 89 HD22 LEU 10 1HD2 LEU 10 -2.926 2.950 0.734 90 HD23 LEU 10 2HD2 LEU 10 -1.588 3.608 -0.210 91 H MET 11 H MET 11 -2.812 6.322 -4.402 92 HA MET 11 HA MET 11 -2.700 6.122 -7.141 93 HB2 MET 11 1HB MET 11 -2.024 8.130 -5.868 94 HB3 MET 11 2HB MET 11 -0.560 7.297 -5.346 95 HG2 MET 11 1HG MET 11 0.193 7.088 -7.665 96 HG3 MET 11 2HG MET 11 -1.309 7.815 -8.241 97 HE1 MET 11 3HE MET 11 0.239 11.035 -9.020 98 HE2 MET 11 1HE MET 11 -1.147 9.958 -9.191 99 HE3 MET 11 2HE MET 11 0.478 9.390 -9.600 Start of MODEL 21 1 H1 ARG 1 1H ARG 1 10.119 -2.233 8.515 2 H2 ARG 1 2H ARG 1 10.240 -3.889 8.876 3 H3 ARG 1 3H ARG 1 10.344 -2.735 10.119 4 HA ARG 1 HA ARG 1 8.073 -4.028 9.145 5 HB2 ARG 1 1HB ARG 1 8.871 -3.090 11.497 6 HB3 ARG 1 2HB ARG 1 7.983 -1.654 11.002 7 HG2 ARG 1 1HG ARG 1 6.771 -4.440 10.990 8 HG3 ARG 1 2HG ARG 1 6.646 -3.337 12.355 9 HD2 ARG 1 1HD ARG 1 5.653 -1.635 10.763 10 HD3 ARG 1 2HD ARG 1 5.572 -2.917 9.557 11 HE ARG 1 HE ARG 1 4.330 -3.904 11.846 12 HH11 ARG 1 1HH1 ARG 1 3.974 -1.297 9.597 13 HH12 ARG 1 2HH1 ARG 1 2.252 -1.206 9.763 14 HH21 ARG 1 1HH2 ARG 1 2.071 -3.791 12.069 15 HH22 ARG 1 2HH2 ARG 1 1.175 -2.619 11.162 16 HA PRO 2 HA PRO 2 7.636 -0.162 6.441 17 HB2 PRO 2 1HB PRO 2 7.467 -1.459 4.027 18 HB3 PRO 2 2HB PRO 2 9.009 -0.940 4.740 19 HG2 PRO 2 1HG PRO 2 7.718 -3.641 4.802 20 HG3 PRO 2 2HG PRO 2 9.411 -3.212 4.472 21 HD2 PRO 2 1HD PRO 2 8.641 -4.114 6.901 22 HD3 PRO 2 2HD PRO 2 9.914 -2.882 6.735 23 H LYS 3 H LYS 3 5.631 0.560 5.644 24 HA LYS 3 HA LYS 3 3.328 -0.720 6.588 25 HB2 LYS 3 1HB LYS 3 3.791 1.459 4.556 26 HB3 LYS 3 2HB LYS 3 2.164 0.851 4.861 27 HG2 LYS 3 1HG LYS 3 2.750 2.851 6.255 28 HG3 LYS 3 2HG LYS 3 2.328 1.431 7.214 29 HD2 LYS 3 1HD LYS 3 4.607 0.975 7.732 30 HD3 LYS 3 2HD LYS 3 5.188 2.089 6.493 31 HE2 LYS 3 1HE LYS 3 3.513 3.013 8.835 32 HE3 LYS 3 2HE LYS 3 5.275 2.944 8.905 33 HZ1 LYS 3 3HZ LYS 3 3.586 4.847 7.612 34 HZ2 LYS 3 1HZ LYS 3 4.731 4.194 6.539 35 HZ3 LYS 3 2HZ LYS 3 5.245 4.942 7.971 36 HA PRO 4 HA PRO 4 2.648 -3.858 3.540 37 HB2 PRO 4 1HB PRO 4 -0.077 -4.091 3.574 38 HB3 PRO 4 2HB PRO 4 0.945 -4.638 4.921 39 HG2 PRO 4 1HG PRO 4 -0.536 -2.052 4.613 40 HG3 PRO 4 2HG PRO 4 -0.492 -3.157 6.005 41 HD2 PRO 4 1HD PRO 4 1.048 -0.945 5.947 42 HD3 PRO 4 2HD PRO 4 1.654 -2.463 6.654 43 H GLN 5 H GLN 5 2.242 -4.064 1.336 44 HA GLN 5 HA GLN 5 1.846 -1.652 -0.141 45 HB2 GLN 5 1HB GLN 5 3.287 -3.471 -0.971 46 HB3 GLN 5 2HB GLN 5 1.879 -4.526 -1.100 47 HG2 GLN 5 1HG GLN 5 0.872 -3.078 -2.762 48 HG3 GLN 5 2HG GLN 5 2.138 -1.872 -2.540 49 HE21 GLN 5 2HE2 GLN 5 1.624 -3.054 -5.105 50 HE22 GLN 5 1HE2 GLN 5 2.970 -4.006 -5.527 51 H GLN 6 H GLN 6 0.041 -0.810 -0.988 52 HA GLN 6 HA GLN 6 -2.387 -2.472 -1.219 53 HB2 GLN 6 1HB GLN 6 -2.189 0.153 0.278 54 HB3 GLN 6 2HB GLN 6 -3.713 -0.588 -0.215 55 HG2 GLN 6 1HG GLN 6 -3.188 -2.595 1.094 56 HG3 GLN 6 2HG GLN 6 -1.628 -1.912 1.547 57 HE21 GLN 6 2HE2 GLN 6 -4.721 -2.337 2.712 58 HE22 GLN 6 1HE2 GLN 6 -4.782 -1.034 3.805 59 H PHE 7 H PHE 7 -1.762 -2.302 -3.488 60 HA PHE 7 HA PHE 7 -1.564 0.137 -4.884 61 HB2 PHE 7 1HB PHE 7 -1.935 -1.181 -6.892 62 HB3 PHE 7 2HB PHE 7 -0.874 -2.071 -5.799 63 HD1 PHE 7 HD1 PHE 7 -4.253 -1.877 -7.254 64 HD2 PHE 7 HD2 PHE 7 -1.665 -4.050 -4.600 65 HE1 PHE 7 HE1 PHE 7 -5.861 -3.765 -7.231 66 HE2 PHE 7 HE2 PHE 7 -3.273 -5.937 -4.579 67 HZ PHE 7 HZ PHE 7 -5.371 -5.796 -5.892 68 H PHE 8 H PHE 8 -4.352 -1.971 -4.252 69 HA PHE 8 HA PHE 8 -6.228 -0.487 -5.742 70 HB2 PHE 8 1HB PHE 8 -6.712 -2.746 -4.965 71 HB3 PHE 8 2HB PHE 8 -6.628 -2.215 -3.286 72 HD1 PHE 8 HD1 PHE 8 -8.426 -1.535 -6.499 73 HD2 PHE 8 HD2 PHE 8 -8.562 -1.411 -2.207 74 HE1 PHE 8 HE1 PHE 8 -10.813 -0.874 -6.594 75 HE2 PHE 8 HE2 PHE 8 -10.952 -0.753 -2.303 76 HZ PHE 8 HZ PHE 8 -12.076 -0.483 -4.497 77 H GLY 9 H GLY 9 -6.411 1.649 -5.453 78 HA2 GLY 9 1HA GLY 9 -7.536 3.426 -4.323 79 HA3 GLY 9 2HA GLY 9 -7.214 2.631 -2.787 80 H LEU 10 H LEU 10 -4.420 2.335 -4.469 81 HA LEU 10 HA LEU 10 -2.993 4.178 -2.884 82 HB2 LEU 10 1HB LEU 10 -1.920 2.203 -3.836 83 HB3 LEU 10 2HB LEU 10 -2.203 2.807 -5.467 84 HG LEU 10 HG LEU 10 -0.730 4.720 -5.051 85 HD11 LEU 10 1HD1 LEU 10 -0.953 5.276 -2.779 86 HD12 LEU 10 2HD1 LEU 10 0.650 4.549 -2.826 87 HD13 LEU 10 3HD1 LEU 10 -0.726 3.610 -2.246 88 HD21 LEU 10 3HD2 LEU 10 0.365 2.746 -5.890 89 HD22 LEU 10 1HD2 LEU 10 0.405 2.016 -4.286 90 HD23 LEU 10 2HD2 LEU 10 1.409 3.424 -4.640 91 H MET 11 H MET 11 -4.138 4.321 -6.236 92 HA MET 11 HA MET 11 -4.221 6.054 -7.753 93 HB2 MET 11 1HB MET 11 -4.788 7.506 -5.160 94 HB3 MET 11 2HB MET 11 -4.998 8.224 -6.757 95 HG2 MET 11 1HG MET 11 -6.585 6.430 -7.357 96 HG3 MET 11 2HG MET 11 -6.371 5.708 -5.764 97 HE1 MET 11 3HE MET 11 -8.171 9.723 -6.885 98 HE2 MET 11 1HE MET 11 -8.769 8.277 -7.695 99 HE3 MET 11 2HE MET 11 -7.050 8.691 -7.770 Start of MODEL 22 1 H1 ARG 1 1H ARG 1 8.542 -4.788 11.463 2 H2 ARG 1 2H ARG 1 7.900 -3.226 11.285 3 H3 ARG 1 3H ARG 1 9.578 -3.447 11.436 4 HA ARG 1 HA ARG 1 9.846 -3.796 9.291 5 HB2 ARG 1 1HB ARG 1 9.086 -5.776 8.397 6 HB3 ARG 1 2HB ARG 1 8.484 -6.057 10.023 7 HG2 ARG 1 1HG ARG 1 6.900 -4.910 7.695 8 HG3 ARG 1 2HG ARG 1 6.724 -6.513 8.394 9 HD2 ARG 1 1HD ARG 1 6.467 -4.542 10.506 10 HD3 ARG 1 2HD ARG 1 5.360 -4.150 9.195 11 HE ARG 1 HE ARG 1 4.186 -6.115 9.652 12 HH11 ARG 1 1HH2 ARG 1 7.207 -5.997 11.328 13 HH12 ARG 1 2HH2 ARG 1 6.865 -7.361 12.336 14 HH21 ARG 1 1HH1 ARG 1 3.721 -7.912 10.978 15 HH22 ARG 1 2HH1 ARG 1 4.888 -8.442 12.143 16 HA PRO 2 HA PRO 2 7.374 -0.562 7.588 17 HB2 PRO 2 1HB PRO 2 7.675 -0.929 4.890 18 HB3 PRO 2 2HB PRO 2 8.990 -0.345 5.934 19 HG2 PRO 2 1HG PRO 2 8.458 -3.122 4.947 20 HG3 PRO 2 2HG PRO 2 9.985 -2.215 4.976 21 HD2 PRO 2 1HD PRO 2 9.407 -4.052 6.876 22 HD3 PRO 2 2HD PRO 2 10.308 -2.571 7.271 23 H LYS 3 H LYS 3 5.301 -0.122 6.745 24 HA LYS 3 HA LYS 3 3.456 -2.286 6.822 25 HB2 LYS 3 1HB LYS 3 2.856 0.420 5.636 26 HB3 LYS 3 2HB LYS 3 1.770 -0.665 6.505 27 HG2 LYS 3 1HG LYS 3 4.089 0.911 7.654 28 HG3 LYS 3 2HG LYS 3 2.378 1.127 8.011 29 HD2 LYS 3 1HD LYS 3 2.412 -1.310 8.831 30 HD3 LYS 3 2HD LYS 3 4.169 -1.180 8.788 31 HE2 LYS 3 1HE LYS 3 2.242 0.478 10.433 32 HE3 LYS 3 2HE LYS 3 3.498 -0.613 11.024 33 HZ1 LYS 3 3HZ LYS 3 3.744 2.075 9.901 34 HZ2 LYS 3 1HZ LYS 3 4.989 0.972 9.569 35 HZ3 LYS 3 2HZ LYS 3 4.597 1.350 11.178 36 HA PRO 4 HA PRO 4 3.770 -3.615 2.603 37 HB2 PRO 4 1HB PRO 4 1.293 -4.693 2.188 38 HB3 PRO 4 2HB PRO 4 2.502 -5.455 3.244 39 HG2 PRO 4 1HG PRO 4 0.223 -3.663 3.990 40 HG3 PRO 4 2HG PRO 4 0.695 -5.223 4.701 41 HD2 PRO 4 1HD PRO 4 1.398 -2.905 5.878 42 HD3 PRO 4 2HD PRO 4 2.513 -4.293 5.857 43 H GLN 5 H GLN 5 3.234 -2.970 0.488 44 HA GLN 5 HA GLN 5 2.080 -0.366 0.241 45 HB2 GLN 5 1HB GLN 5 3.922 -1.213 -1.218 46 HB3 GLN 5 2HB GLN 5 2.780 -2.337 -1.950 47 HG2 GLN 5 1HG GLN 5 2.945 -0.369 -3.364 48 HG3 GLN 5 2HG GLN 5 1.355 -0.385 -2.611 49 HE21 GLN 5 2HE2 GLN 5 0.968 1.871 -2.456 50 HE22 GLN 5 1HE2 GLN 5 1.972 2.935 -1.583 51 H GLN 6 H GLN 6 0.097 0.247 -0.534 52 HA GLN 6 HA GLN 6 -1.926 -1.905 -0.812 53 HB2 GLN 6 1HB GLN 6 -2.169 0.999 -0.004 54 HB3 GLN 6 2HB GLN 6 -3.551 -0.052 -0.317 55 HG2 GLN 6 1HG GLN 6 -2.815 -1.588 1.443 56 HG3 GLN 6 2HG GLN 6 -1.379 -0.604 1.726 57 HE21 GLN 6 2HE2 GLN 6 -4.115 -1.238 3.270 58 HE22 GLN 6 1HE2 GLN 6 -4.530 0.300 3.870 59 H PHE 7 H PHE 7 -2.371 -2.361 -2.867 60 HA PHE 7 HA PHE 7 -1.830 -0.658 -5.065 61 HB2 PHE 7 1HB PHE 7 -3.532 -3.131 -4.757 62 HB3 PHE 7 2HB PHE 7 -3.350 -2.298 -6.300 63 HD1 PHE 7 HD1 PHE 7 -1.145 -2.152 -7.403 64 HD2 PHE 7 HD2 PHE 7 -1.701 -4.389 -3.776 65 HE1 PHE 7 HE1 PHE 7 1.025 -3.292 -7.775 66 HE2 PHE 7 HE2 PHE 7 0.471 -5.528 -4.150 67 HZ PHE 7 HZ PHE 7 1.830 -4.984 -6.149 68 H PHE 8 H PHE 8 -4.792 -1.356 -3.248 69 HA PHE 8 HA PHE 8 -6.577 0.093 -4.873 70 HB2 PHE 8 1HB PHE 8 -7.290 -1.490 -3.101 71 HB3 PHE 8 2HB PHE 8 -6.729 -0.345 -1.881 72 HD1 PHE 8 HD1 PHE 8 -9.117 -0.801 -4.693 73 HD2 PHE 8 HD2 PHE 8 -8.047 1.548 -1.262 74 HE1 PHE 8 HE1 PHE 8 -11.275 0.410 -4.852 75 HE2 PHE 8 HE2 PHE 8 -10.205 2.762 -1.420 76 HZ PHE 8 HZ PHE 8 -11.820 2.191 -3.216 77 H GLY 9 H GLY 9 -4.133 1.134 -2.698 78 HA2 GLY 9 1HA GLY 9 -5.128 3.617 -1.856 79 HA3 GLY 9 2HA GLY 9 -3.423 3.220 -2.045 80 H LEU 10 H LEU 10 -3.454 2.661 -4.829 81 HA LEU 10 HA LEU 10 -3.193 5.308 -5.870 82 HB2 LEU 10 1HB LEU 10 -3.196 2.612 -7.251 83 HB3 LEU 10 2HB LEU 10 -2.776 4.132 -8.034 84 HG LEU 10 HG LEU 10 -1.368 3.077 -5.565 85 HD11 LEU 10 1HD1 LEU 10 -0.582 2.862 -8.487 86 HD12 LEU 10 2HD1 LEU 10 -1.047 1.524 -7.437 87 HD13 LEU 10 3HD1 LEU 10 0.444 2.412 -7.123 88 HD21 LEU 10 3HD2 LEU 10 0.432 4.698 -6.610 89 HD22 LEU 10 1HD2 LEU 10 -0.896 5.377 -5.674 90 HD23 LEU 10 2HD2 LEU 10 -0.949 5.413 -7.437 91 H MET 11 H MET 11 -4.493 6.440 -7.270 92 HA MET 11 HA MET 11 -7.301 5.712 -7.281 93 HB2 MET 11 1HB MET 11 -5.785 8.101 -8.342 94 HB3 MET 11 2HB MET 11 -7.529 7.908 -8.508 95 HG2 MET 11 1HG MET 11 -7.727 7.706 -6.045 96 HG3 MET 11 2HG MET 11 -5.991 7.961 -5.893 97 HE1 MET 11 3HE MET 11 -5.231 11.438 -6.602 98 HE2 MET 11 1HE MET 11 -5.389 10.507 -8.096 99 HE3 MET 11 2HE MET 11 -4.741 9.747 -6.645 Start of MODEL 23 1 H1 ARG 1 1H ARG 1 10.588 -2.251 10.320 2 H2 ARG 1 2H ARG 1 10.319 -2.435 8.654 3 H3 ARG 1 3H ARG 1 10.173 -3.770 9.695 4 HA ARG 1 HA ARG 1 8.037 -3.351 9.953 5 HB2 ARG 1 1HB ARG 1 9.201 -1.785 11.756 6 HB3 ARG 1 2HB ARG 1 8.557 -0.493 10.753 7 HG2 ARG 1 1HG ARG 1 6.849 -2.763 11.828 8 HG3 ARG 1 2HG ARG 1 7.056 -1.227 12.664 9 HD2 ARG 1 1HD ARG 1 6.262 -0.081 10.548 10 HD3 ARG 1 2HD ARG 1 5.834 -1.676 9.932 11 HE ARG 1 HE ARG 1 4.404 -0.161 11.923 12 HH11 ARG 1 1HH1 ARG 1 5.212 -3.316 10.746 13 HH12 ARG 1 2HH1 ARG 1 3.793 -4.069 11.388 14 HH21 ARG 1 1HH2 ARG 1 2.539 -1.143 12.765 15 HH22 ARG 1 2HH2 ARG 1 2.278 -2.840 12.532 16 HA PRO 2 HA PRO 2 8.144 -0.757 5.983 17 HB2 PRO 2 1HB PRO 2 7.637 -2.795 4.219 18 HB3 PRO 2 2HB PRO 2 9.280 -2.345 4.723 19 HG2 PRO 2 1HG PRO 2 7.522 -4.537 5.760 20 HG3 PRO 2 2HG PRO 2 9.241 -4.595 5.316 21 HD2 PRO 2 1HD PRO 2 8.470 -4.371 7.899 22 HD3 PRO 2 2HD PRO 2 9.927 -3.548 7.295 23 H LYS 3 H LYS 3 6.246 0.025 5.041 24 HA LYS 3 HA LYS 3 3.795 -0.669 6.305 25 HB2 LYS 3 1HB LYS 3 4.111 0.886 3.730 26 HB3 LYS 3 2HB LYS 3 2.784 0.984 4.887 27 HG2 LYS 3 1HG LYS 3 5.664 1.761 5.442 28 HG3 LYS 3 2HG LYS 3 4.336 2.888 5.155 29 HD2 LYS 3 1HD LYS 3 3.164 1.665 7.137 30 HD3 LYS 3 2HD LYS 3 4.778 1.061 7.515 31 HE2 LYS 3 1HE LYS 3 5.595 3.441 7.506 32 HE3 LYS 3 2HE LYS 3 3.918 3.960 7.337 33 HZ1 LYS 3 3HZ LYS 3 3.788 3.838 9.534 34 HZ2 LYS 3 1HZ LYS 3 5.303 3.079 9.662 35 HZ3 LYS 3 2HZ LYS 3 3.910 2.150 9.399 36 HA PRO 4 HA PRO 4 2.665 -4.083 3.702 37 HB2 PRO 4 1HB PRO 4 -0.057 -4.067 3.943 38 HB3 PRO 4 2HB PRO 4 1.016 -4.539 5.281 39 HG2 PRO 4 1HG PRO 4 -0.266 -1.882 4.747 40 HG3 PRO 4 2HG PRO 4 -0.222 -2.820 6.259 41 HD2 PRO 4 1HD PRO 4 1.497 -0.783 5.847 42 HD3 PRO 4 2HD PRO 4 2.016 -2.260 6.697 43 H GLN 5 H GLN 5 1.749 -4.569 1.618 44 HA GLN 5 HA GLN 5 1.691 -2.338 -0.162 45 HB2 GLN 5 1HB GLN 5 1.406 -3.936 -1.916 46 HB3 GLN 5 2HB GLN 5 2.497 -4.667 -0.742 47 HG2 GLN 5 1HG GLN 5 -0.463 -5.230 -1.075 48 HG3 GLN 5 2HG GLN 5 0.873 -6.337 -1.375 49 HE21 GLN 5 2HE2 GLN 5 -1.472 -5.677 0.881 50 HE22 GLN 5 1HE2 GLN 5 -0.689 -6.262 2.276 51 H GLN 6 H GLN 6 0.017 -1.193 -0.923 52 HA GLN 6 HA GLN 6 -2.680 -2.201 -0.937 53 HB2 GLN 6 1HB GLN 6 -2.319 -1.552 1.471 54 HB3 GLN 6 2HB GLN 6 -2.070 0.106 0.925 55 HG2 GLN 6 1HG GLN 6 -4.381 -0.103 1.571 56 HG3 GLN 6 2HG GLN 6 -4.335 -0.012 -0.188 57 HE21 GLN 6 2HE2 GLN 6 -5.680 -1.533 -1.145 58 HE22 GLN 6 1HE2 GLN 6 -6.030 -3.070 -0.503 59 H PHE 7 H PHE 7 -1.721 -1.550 -3.153 60 HA PHE 7 HA PHE 7 -1.997 1.338 -3.695 61 HB2 PHE 7 1HB PHE 7 -0.941 -0.946 -5.377 62 HB3 PHE 7 2HB PHE 7 -1.060 0.727 -5.924 63 HD1 PHE 7 HD1 PHE 7 0.323 2.492 -4.902 64 HD2 PHE 7 HD2 PHE 7 0.724 -1.627 -3.749 65 HE1 PHE 7 HE1 PHE 7 2.489 3.009 -3.807 66 HE2 PHE 7 HE2 PHE 7 2.888 -1.109 -2.654 67 HZ PHE 7 HZ PHE 7 3.772 1.207 -2.684 68 H PHE 8 H PHE 8 -4.010 -1.198 -3.466 69 HA PHE 8 HA PHE 8 -5.446 -1.091 -5.930 70 HB2 PHE 8 1HB PHE 8 -5.641 -3.033 -4.491 71 HB3 PHE 8 2HB PHE 8 -6.264 -2.038 -3.174 72 HD1 PHE 8 HD1 PHE 8 -6.970 -2.980 -6.733 73 HD2 PHE 8 HD2 PHE 8 -8.584 -1.699 -2.964 74 HE1 PHE 8 HE1 PHE 8 -9.268 -3.252 -7.624 75 HE2 PHE 8 HE2 PHE 8 -10.882 -1.970 -3.855 76 HZ PHE 8 HZ PHE 8 -11.224 -2.747 -6.186 77 H GLY 9 H GLY 9 -6.130 0.890 -6.548 78 HA2 GLY 9 1HA GLY 9 -7.877 2.477 -6.623 79 HA3 GLY 9 2HA GLY 9 -8.207 2.176 -4.920 80 H LEU 10 H LEU 10 -5.505 2.420 -4.003 81 HA LEU 10 HA LEU 10 -5.387 5.249 -3.664 82 HB2 LEU 10 1HB LEU 10 -4.640 3.722 -1.901 83 HB3 LEU 10 2HB LEU 10 -3.377 3.095 -2.956 84 HG LEU 10 HG LEU 10 -2.293 5.293 -3.019 85 HD11 LEU 10 1HD1 LEU 10 -4.760 6.115 -1.492 86 HD12 LEU 10 2HD1 LEU 10 -3.987 6.913 -2.863 87 HD13 LEU 10 3HD1 LEU 10 -3.252 7.001 -1.266 88 HD21 LEU 10 3HD2 LEU 10 -3.000 4.499 -0.177 89 HD22 LEU 10 1HD2 LEU 10 -1.562 5.383 -0.687 90 HD23 LEU 10 2HD2 LEU 10 -1.780 3.701 -1.168 91 H MET 11 H MET 11 -4.276 6.756 -4.766 92 HA MET 11 HA MET 11 -2.907 5.989 -7.198 93 HB2 MET 11 1HB MET 11 -3.427 8.677 -5.910 94 HB3 MET 11 2HB MET 11 -2.616 8.469 -7.462 95 HG2 MET 11 1HG MET 11 -4.609 7.257 -8.317 96 HG3 MET 11 2HG MET 11 -5.425 7.545 -6.783 97 HE1 MET 11 3HE MET 11 -4.747 11.013 -6.207 98 HE2 MET 11 1HE MET 11 -5.614 9.572 -5.692 99 HE3 MET 11 2HE MET 11 -6.476 10.880 -6.508 Start of MODEL 24 1 H1 ARG 1 1H ARG 1 5.633 -2.248 11.310 2 H2 ARG 1 2H ARG 1 7.103 -3.092 11.193 3 H3 ARG 1 3H ARG 1 5.725 -3.670 10.389 4 HA ARG 1 HA ARG 1 6.817 -1.004 9.792 5 HB2 ARG 1 1HB ARG 1 8.053 -2.108 7.894 6 HB3 ARG 1 2HB ARG 1 8.702 -2.474 9.487 7 HG2 ARG 1 1HG ARG 1 8.590 -4.660 8.800 8 HG3 ARG 1 2HG ARG 1 6.880 -4.532 9.190 9 HD2 ARG 1 1HD ARG 1 6.825 -5.353 7.002 10 HD3 ARG 1 2HD ARG 1 6.656 -3.617 6.741 11 HE ARG 1 HE ARG 1 9.334 -3.945 6.614 12 HH11 ARG 1 1HH1 ARG 1 6.669 -5.624 5.173 13 HH12 ARG 1 2HH1 ARG 1 7.555 -6.091 3.760 14 HH21 ARG 1 1HH2 ARG 1 10.495 -4.558 4.758 15 HH22 ARG 1 2HH2 ARG 1 9.715 -5.494 3.529 16 HA PRO 2 HA PRO 2 3.184 -1.046 7.244 17 HB2 PRO 2 1HB PRO 2 3.920 0.648 5.218 18 HB3 PRO 2 2HB PRO 2 3.558 1.212 6.863 19 HG2 PRO 2 1HG PRO 2 6.216 0.644 5.608 20 HG3 PRO 2 2HG PRO 2 5.710 2.042 6.582 21 HD2 PRO 2 1HD PRO 2 7.125 0.016 7.673 22 HD3 PRO 2 2HD PRO 2 5.863 0.862 8.600 23 H LYS 3 H LYS 3 2.332 -2.008 5.358 24 HA LYS 3 HA LYS 3 3.936 -4.055 4.198 25 HB2 LYS 3 1HB LYS 3 1.299 -3.083 3.103 26 HB3 LYS 3 2HB LYS 3 1.978 -4.707 3.023 27 HG2 LYS 3 1HG LYS 3 0.911 -3.274 5.467 28 HG3 LYS 3 2HG LYS 3 0.288 -4.750 4.727 29 HD2 LYS 3 1HD LYS 3 2.594 -5.778 5.227 30 HD3 LYS 3 2HD LYS 3 2.862 -4.378 6.269 31 HE2 LYS 3 1HE LYS 3 1.968 -6.070 7.695 32 HE3 LYS 3 2HE LYS 3 0.632 -4.962 7.382 33 HZ1 LYS 3 3HZ LYS 3 -0.332 -6.425 5.874 34 HZ2 LYS 3 1HZ LYS 3 0.198 -7.444 7.127 35 HZ3 LYS 3 2HZ LYS 3 1.090 -7.338 5.688 36 HA PRO 4 HA PRO 4 5.702 -1.638 0.900 37 HB2 PRO 4 1HB PRO 4 6.218 -3.607 -0.953 38 HB3 PRO 4 2HB PRO 4 7.186 -3.371 0.517 39 HG2 PRO 4 1HG PRO 4 4.982 -5.321 0.003 40 HG3 PRO 4 2HG PRO 4 6.536 -5.574 0.812 41 HD2 PRO 4 1HD PRO 4 4.227 -5.234 2.203 42 HD3 PRO 4 2HD PRO 4 5.791 -4.648 2.818 43 H GLN 5 H GLN 5 3.733 -4.211 -0.628 44 HA GLN 5 HA GLN 5 2.790 -2.476 -2.695 45 HB2 GLN 5 1HB GLN 5 1.170 -4.430 -3.120 46 HB3 GLN 5 2HB GLN 5 2.893 -4.757 -3.296 47 HG2 GLN 5 1HG GLN 5 2.982 -5.765 -1.091 48 HG3 GLN 5 2HG GLN 5 1.311 -5.318 -0.770 49 HE21 GLN 5 2HE2 GLN 5 2.527 -8.070 -0.906 50 HE22 GLN 5 1HE2 GLN 5 1.635 -8.889 -2.103 51 H GLN 6 H GLN 6 2.001 -0.745 -1.306 52 HA GLN 6 HA GLN 6 -0.324 -1.219 0.334 53 HB2 GLN 6 1HB GLN 6 0.985 1.342 -0.617 54 HB3 GLN 6 2HB GLN 6 -0.315 1.247 0.577 55 HG2 GLN 6 1HG GLN 6 1.091 -0.155 2.024 56 HG3 GLN 6 2HG GLN 6 2.387 -0.109 0.829 57 HE21 GLN 6 2HE2 GLN 6 3.354 0.842 3.066 58 HE22 GLN 6 1HE2 GLN 6 3.327 2.543 3.169 59 H PHE 7 H PHE 7 -2.130 -1.817 -0.705 60 HA PHE 7 HA PHE 7 -2.803 -1.014 -3.352 61 HB2 PHE 7 1HB PHE 7 -4.957 -2.118 -2.897 62 HB3 PHE 7 2HB PHE 7 -3.597 -3.122 -2.393 63 HD1 PHE 7 HD1 PHE 7 -3.062 -3.430 -0.020 64 HD2 PHE 7 HD2 PHE 7 -6.427 -1.064 -1.259 65 HE1 PHE 7 HE1 PHE 7 -3.954 -3.489 2.294 66 HE2 PHE 7 HE2 PHE 7 -7.319 -1.122 1.057 67 HZ PHE 7 HZ PHE 7 -6.082 -2.334 2.830 68 H PHE 8 H PHE 8 -3.792 0.133 -0.150 69 HA PHE 8 HA PHE 8 -5.829 1.863 -1.139 70 HB2 PHE 8 1HB PHE 8 -5.742 2.872 1.128 71 HB3 PHE 8 2HB PHE 8 -5.882 1.116 1.166 72 HD1 PHE 8 HD1 PHE 8 -3.857 -0.288 1.644 73 HD2 PHE 8 HD2 PHE 8 -3.811 3.995 1.993 74 HE1 PHE 8 HE1 PHE 8 -1.784 -0.419 3.001 75 HE2 PHE 8 HE2 PHE 8 -1.737 3.862 3.346 76 HZ PHE 8 HZ PHE 8 -0.723 1.656 3.849 77 H GLY 9 H GLY 9 -5.282 3.352 -2.615 78 HA2 GLY 9 1HA GLY 9 -4.492 5.791 -2.416 79 HA3 GLY 9 2HA GLY 9 -2.914 5.070 -2.132 80 H LEU 10 H LEU 10 -3.308 2.880 -4.011 81 HA LEU 10 HA LEU 10 -2.302 4.099 -6.350 82 HB2 LEU 10 1HB LEU 10 -3.308 1.341 -5.691 83 HB3 LEU 10 2HB LEU 10 -2.879 1.748 -7.347 84 HG LEU 10 HG LEU 10 -1.026 0.698 -5.955 85 HD11 LEU 10 1HD1 LEU 10 -0.141 3.450 -6.796 86 HD12 LEU 10 2HD1 LEU 10 -0.765 2.335 -8.010 87 HD13 LEU 10 3HD1 LEU 10 0.640 1.892 -7.052 88 HD21 LEU 10 3HD2 LEU 10 0.039 1.954 -4.243 89 HD22 LEU 10 1HD2 LEU 10 -1.686 2.084 -3.902 90 HD23 LEU 10 2HD2 LEU 10 -0.836 3.426 -4.665 91 H MET 11 H MET 11 -5.522 2.877 -5.517 92 HA MET 11 HA MET 11 -7.566 3.125 -6.545 93 HB2 MET 11 1HB MET 11 -6.213 5.709 -7.352 94 HB3 MET 11 2HB MET 11 -7.926 5.376 -7.608 95 HG2 MET 11 1HG MET 11 -8.222 5.012 -5.187 96 HG3 MET 11 2HG MET 11 -6.510 5.343 -4.925 97 HE1 MET 11 3HE MET 11 -7.699 8.553 -3.412 98 HE2 MET 11 1HE MET 11 -6.791 7.049 -3.288 99 HE3 MET 11 2HE MET 11 -8.560 7.024 -3.254 Start of MODEL 25 1 H1 ARG 1 1H ARG 1 9.895 -5.705 8.980 2 H2 ARG 1 2H ARG 1 10.316 -5.175 10.538 3 H3 ARG 1 3H ARG 1 10.410 -4.109 9.219 4 HA ARG 1 HA ARG 1 7.819 -5.329 9.713 5 HB2 ARG 1 1HB ARG 1 9.023 -4.530 11.952 6 HB3 ARG 1 2HB ARG 1 8.563 -2.931 11.378 7 HG2 ARG 1 1HG ARG 1 6.596 -5.230 11.656 8 HG3 ARG 1 2HG ARG 1 6.882 -4.036 12.919 9 HD2 ARG 1 1HD ARG 1 5.834 -3.503 10.127 10 HD3 ARG 1 2HD ARG 1 4.954 -3.333 11.639 11 HE ARG 1 HE ARG 1 7.272 -1.701 11.703 12 HH11 ARG 1 1HH1 ARG 1 4.162 -2.009 10.220 13 HH12 ARG 1 2HH1 ARG 1 3.951 -0.307 9.983 14 HH21 ARG 1 1HH2 ARG 1 7.005 0.536 11.394 15 HH22 ARG 1 2HH2 ARG 1 5.561 1.135 10.646 16 HA PRO 2 HA PRO 2 8.472 -1.698 6.736 17 HB2 PRO 2 1HB PRO 2 7.785 -3.024 4.432 18 HB3 PRO 2 2HB PRO 2 9.448 -2.974 5.060 19 HG2 PRO 2 1HG PRO 2 7.377 -5.115 5.377 20 HG3 PRO 2 2HG PRO 2 9.095 -5.269 4.944 21 HD2 PRO 2 1HD PRO 2 8.245 -5.729 7.467 22 HD3 PRO 2 2HD PRO 2 9.817 -4.956 7.153 23 H LYS 3 H LYS 3 6.741 -0.406 6.088 24 HA LYS 3 HA LYS 3 4.186 -0.990 7.108 25 HB2 LYS 3 1HB LYS 3 5.319 1.100 5.278 26 HB3 LYS 3 2HB LYS 3 3.568 0.928 5.331 27 HG2 LYS 3 1HG LYS 3 4.273 2.599 6.968 28 HG3 LYS 3 2HG LYS 3 3.631 1.186 7.802 29 HD2 LYS 3 1HD LYS 3 5.687 1.919 8.899 30 HD3 LYS 3 2HD LYS 3 5.957 0.358 8.133 31 HE2 LYS 3 1HE LYS 3 7.317 1.261 6.465 32 HE3 LYS 3 2HE LYS 3 6.570 2.856 6.573 33 HZ1 LYS 3 3HZ LYS 3 8.917 2.408 7.584 34 HZ2 LYS 3 1HZ LYS 3 8.020 1.817 8.901 35 HZ3 LYS 3 2HZ LYS 3 7.809 3.419 8.386 36 HA PRO 4 HA PRO 4 2.515 -3.626 3.988 37 HB2 PRO 4 1HB PRO 4 -0.143 -2.993 4.049 38 HB3 PRO 4 2HB PRO 4 0.663 -3.850 5.381 39 HG2 PRO 4 1HG PRO 4 0.076 -0.923 5.110 40 HG3 PRO 4 2HG PRO 4 -0.238 -2.002 6.486 41 HD2 PRO 4 1HD PRO 4 1.931 -0.400 6.458 42 HD3 PRO 4 2HD PRO 4 2.018 -2.043 7.140 43 H GLN 5 H GLN 5 1.829 -3.660 1.799 44 HA GLN 5 HA GLN 5 2.389 -1.282 0.322 45 HB2 GLN 5 1HB GLN 5 1.263 -3.965 -0.508 46 HB3 GLN 5 2HB GLN 5 1.653 -2.674 -1.644 47 HG2 GLN 5 1HG GLN 5 3.983 -2.684 -0.906 48 HG3 GLN 5 2HG GLN 5 3.616 -3.907 0.309 49 HE21 GLN 5 2HE2 GLN 5 4.876 -3.556 -2.772 50 HE22 GLN 5 1HE2 GLN 5 4.565 -5.122 -3.367 51 H GLN 6 H GLN 6 1.060 0.326 -0.183 52 HA GLN 6 HA GLN 6 -1.776 0.128 0.440 53 HB2 GLN 6 1HB GLN 6 -0.100 2.424 -0.604 54 HB3 GLN 6 2HB GLN 6 -1.794 2.542 -0.130 55 HG2 GLN 6 1HG GLN 6 0.366 1.540 1.735 56 HG3 GLN 6 2HG GLN 6 -0.121 3.232 1.656 57 HE21 GLN 6 2HE2 GLN 6 -2.030 3.835 2.764 58 HE22 GLN 6 1HE2 GLN 6 -3.045 2.726 3.562 59 H PHE 7 H PHE 7 -1.127 2.246 -2.107 60 HA PHE 7 HA PHE 7 -2.230 2.373 -4.157 61 HB2 PHE 7 1HB PHE 7 -0.417 -0.033 -4.410 62 HB3 PHE 7 2HB PHE 7 -1.155 0.807 -5.774 63 HD1 PHE 7 HD1 PHE 7 -0.646 3.251 -6.154 64 HD2 PHE 7 HD2 PHE 7 1.503 0.858 -3.306 65 HE1 PHE 7 HE1 PHE 7 1.168 4.940 -6.104 66 HE2 PHE 7 HE2 PHE 7 3.318 2.547 -3.258 67 HZ PHE 7 HZ PHE 7 3.152 4.587 -4.656 68 H PHE 8 H PHE 8 -3.768 0.794 -2.178 69 HA PHE 8 HA PHE 8 -4.828 -1.517 -3.476 70 HB2 PHE 8 1HB PHE 8 -5.856 0.200 -1.214 71 HB3 PHE 8 2HB PHE 8 -6.702 -1.235 -1.791 72 HD1 PHE 8 HD1 PHE 8 -5.231 -3.412 -2.012 73 HD2 PHE 8 HD2 PHE 8 -4.235 -0.047 0.468 74 HE1 PHE 8 HE1 PHE 8 -3.750 -4.857 -0.645 75 HE2 PHE 8 HE2 PHE 8 -2.757 -1.493 1.836 76 HZ PHE 8 HZ PHE 8 -2.514 -3.896 1.281 77 H GLY 9 H GLY 9 -4.989 -0.226 -5.597 78 HA2 GLY 9 1HA GLY 9 -6.524 0.287 -7.265 79 HA3 GLY 9 2HA GLY 9 -7.793 0.331 -6.044 80 H LEU 10 H LEU 10 -5.159 2.171 -5.065 81 HA LEU 10 HA LEU 10 -6.608 4.626 -5.265 82 HB2 LEU 10 1HB LEU 10 -3.685 4.148 -4.627 83 HB3 LEU 10 2HB LEU 10 -4.568 5.651 -4.349 84 HG LEU 10 HG LEU 10 -5.254 2.971 -3.100 85 HD11 LEU 10 1HD1 LEU 10 -4.497 4.193 -0.991 86 HD12 LEU 10 2HD1 LEU 10 -3.791 5.406 -2.059 87 HD13 LEU 10 3HD1 LEU 10 -3.215 3.741 -2.115 88 HD21 LEU 10 3HD2 LEU 10 -7.285 4.138 -3.106 89 HD22 LEU 10 1HD2 LEU 10 -6.501 5.714 -3.013 90 HD23 LEU 10 2HD2 LEU 10 -6.593 4.686 -1.583 91 H MET 11 H MET 11 -6.298 6.375 -6.607 92 HA MET 11 HA MET 11 -5.167 5.784 -9.213 93 HB2 MET 11 1HB MET 11 -5.955 8.179 -9.681 94 HB3 MET 11 2HB MET 11 -7.200 6.993 -9.297 95 HG2 MET 11 1HG MET 11 -7.324 7.775 -7.007 96 HG3 MET 11 2HG MET 11 -5.943 8.844 -7.252 97 HE1 MET 11 3HE MET 11 -7.509 11.245 -6.529 98 HE2 MET 11 1HE MET 11 -8.163 9.722 -5.926 99 HE3 MET 11 2HE MET 11 -9.228 10.901 -6.706 Start of MODEL 26 1 H1 ARG 1 1H ARG 1 10.042 -3.040 8.204 2 H2 ARG 1 2H ARG 1 9.669 -2.538 9.782 3 H3 ARG 1 3H ARG 1 9.318 -1.527 8.464 4 HA ARG 1 HA ARG 1 8.068 -3.967 7.981 5 HB2 ARG 1 1HB ARG 1 8.444 -3.927 10.627 6 HB3 ARG 1 2HB ARG 1 7.049 -2.854 10.585 7 HG2 ARG 1 1HG ARG 1 7.108 -5.607 9.299 8 HG3 ARG 1 2HG ARG 1 6.461 -5.280 10.902 9 HD2 ARG 1 1HD ARG 1 4.912 -3.591 9.844 10 HD3 ARG 1 2HD ARG 1 5.459 -4.163 8.270 11 HE ARG 1 HE ARG 1 4.673 -6.448 9.536 12 HH11 ARG 1 1HH1 ARG 1 3.240 -3.349 8.961 13 HH12 ARG 1 2HH1 ARG 1 1.619 -3.955 8.911 14 HH21 ARG 1 1HH2 ARG 1 2.549 -7.249 9.469 15 HH22 ARG 1 2HH2 ARG 1 1.229 -6.162 9.197 16 HA PRO 2 HA PRO 2 6.259 0.317 7.065 17 HB2 PRO 2 1HB PRO 2 6.643 0.273 4.348 18 HB3 PRO 2 2HB PRO 2 7.867 0.881 5.484 19 HG2 PRO 2 1HG PRO 2 7.663 -1.818 4.202 20 HG3 PRO 2 2HG PRO 2 9.081 -0.760 4.370 21 HD2 PRO 2 1HD PRO 2 8.685 -2.837 6.050 22 HD3 PRO 2 2HD PRO 2 9.392 -1.311 6.628 23 H LYS 3 H LYS 3 4.130 0.573 6.354 24 HA LYS 3 HA LYS 3 2.516 -1.713 6.164 25 HB2 LYS 3 1HB LYS 3 2.109 1.217 5.655 26 HB3 LYS 3 2HB LYS 3 0.877 0.106 5.073 27 HG2 LYS 3 1HG LYS 3 0.274 0.839 7.317 28 HG3 LYS 3 2HG LYS 3 0.710 -0.863 7.367 29 HD2 LYS 3 1HD LYS 3 1.742 0.318 9.249 30 HD3 LYS 3 2HD LYS 3 2.985 -0.260 8.144 31 HE2 LYS 3 1HE LYS 3 3.055 2.229 9.059 32 HE3 LYS 3 2HE LYS 3 3.507 1.885 7.391 33 HZ1 LYS 3 3HZ LYS 3 1.467 2.634 6.605 34 HZ2 LYS 3 1HZ LYS 3 1.858 3.758 7.819 35 HZ3 LYS 3 2HZ LYS 3 0.720 2.539 8.129 36 HA PRO 4 HA PRO 4 3.021 -2.932 1.953 37 HB2 PRO 4 1HB PRO 4 0.555 -3.923 1.322 38 HB3 PRO 4 2HB PRO 4 1.645 -4.738 2.464 39 HG2 PRO 4 1HG PRO 4 -0.623 -2.870 3.044 40 HG3 PRO 4 2HG PRO 4 -0.275 -4.457 3.765 41 HD2 PRO 4 1HD PRO 4 0.417 -2.186 5.038 42 HD3 PRO 4 2HD PRO 4 1.477 -3.615 5.084 43 H GLN 5 H GLN 5 2.545 -2.324 -0.232 44 HA GLN 5 HA GLN 5 1.722 0.368 -0.551 45 HB2 GLN 5 1HB GLN 5 2.086 -1.805 -2.630 46 HB3 GLN 5 2HB GLN 5 1.931 -0.082 -2.974 47 HG2 GLN 5 1HG GLN 5 4.099 -1.301 -1.243 48 HG3 GLN 5 2HG GLN 5 4.308 -0.836 -2.929 49 HE21 GLN 5 2HE2 GLN 5 5.103 0.271 0.018 50 HE22 GLN 5 1HE2 GLN 5 4.957 1.952 -0.226 51 H GLN 6 H GLN 6 0.119 -2.724 -1.110 52 HA GLN 6 HA GLN 6 -2.075 -3.274 -1.494 53 HB2 GLN 6 1HB GLN 6 -2.377 -1.989 0.616 54 HB3 GLN 6 2HB GLN 6 -2.636 -0.529 -0.342 55 HG2 GLN 6 1HG GLN 6 -4.582 -1.530 -1.419 56 HG3 GLN 6 2HG GLN 6 -4.295 -3.056 -0.585 57 HE21 GLN 6 2HE2 GLN 6 -6.768 -1.695 -0.244 58 HE22 GLN 6 1HE2 GLN 6 -6.850 -1.105 1.352 59 H PHE 7 H PHE 7 -3.218 -3.329 -3.330 60 HA PHE 7 HA PHE 7 -2.645 -1.621 -5.494 61 HB2 PHE 7 1HB PHE 7 -4.951 -3.521 -5.019 62 HB3 PHE 7 2HB PHE 7 -4.643 -2.712 -6.557 63 HD1 PHE 7 HD1 PHE 7 -2.576 -3.193 -7.843 64 HD2 PHE 7 HD2 PHE 7 -3.552 -5.332 -4.248 65 HE1 PHE 7 HE1 PHE 7 -0.903 -4.930 -8.421 66 HE2 PHE 7 HE2 PHE 7 -1.882 -7.069 -4.828 67 HZ PHE 7 HZ PHE 7 -0.557 -6.870 -6.914 68 H PHE 8 H PHE 8 -5.414 -1.722 -3.268 69 HA PHE 8 HA PHE 8 -6.919 0.328 -4.477 70 HB2 PHE 8 1HB PHE 8 -7.804 -1.224 -2.757 71 HB3 PHE 8 2HB PHE 8 -6.809 -0.417 -1.545 72 HD1 PHE 8 HD1 PHE 8 -9.490 0.191 -4.074 73 HD2 PHE 8 HD2 PHE 8 -7.558 1.570 -0.494 74 HE1 PHE 8 HE1 PHE 8 -11.242 1.921 -3.795 75 HE2 PHE 8 HE2 PHE 8 -9.313 3.301 -0.216 76 HZ PHE 8 HZ PHE 8 -11.155 3.476 -1.868 77 H GLY 9 H GLY 9 -4.487 0.422 -1.892 78 HA2 GLY 9 1HA GLY 9 -4.667 3.273 -1.548 79 HA3 GLY 9 2HA GLY 9 -3.459 2.207 -0.836 80 H LEU 10 H LEU 10 -3.642 1.665 -4.139 81 HA LEU 10 HA LEU 10 -1.033 2.596 -4.648 82 HB2 LEU 10 1HB LEU 10 -2.080 0.821 -5.980 83 HB3 LEU 10 2HB LEU 10 -3.271 1.965 -6.593 84 HG LEU 10 HG LEU 10 -1.502 3.266 -7.689 85 HD11 LEU 10 1HD1 LEU 10 0.434 3.065 -6.384 86 HD12 LEU 10 2HD1 LEU 10 0.821 2.029 -7.756 87 HD13 LEU 10 3HD1 LEU 10 0.279 1.314 -6.239 88 HD21 LEU 10 3HD2 LEU 10 -0.991 1.693 -9.434 89 HD22 LEU 10 1HD2 LEU 10 -2.565 1.235 -8.782 90 HD23 LEU 10 2HD2 LEU 10 -1.123 0.328 -8.324 91 H MET 11 H MET 11 -4.217 3.994 -5.358 92 HA MET 11 HA MET 11 -3.179 6.295 -6.709 93 HB2 MET 11 1HB MET 11 -5.509 5.375 -6.985 94 HB3 MET 11 2HB MET 11 -5.877 6.001 -5.377 95 HG2 MET 11 1HG MET 11 -6.588 7.669 -6.959 96 HG3 MET 11 2HG MET 11 -5.120 8.277 -6.196 97 HE1 MET 11 3HE MET 11 -6.098 9.602 -8.323 98 HE2 MET 11 1HE MET 11 -6.610 8.555 -9.644 99 HE3 MET 11 2HE MET 11 -5.171 9.569 -9.820 Start of MODEL 27 1 H1 ARG 1 1H ARG 1 9.558 -3.407 11.112 2 H2 ARG 1 2H ARG 1 8.497 -2.197 10.565 3 H3 ARG 1 3H ARG 1 10.104 -2.233 10.015 4 HA ARG 1 HA ARG 1 9.531 -3.498 8.321 5 HB2 ARG 1 1HB ARG 1 9.814 -5.259 10.296 6 HB3 ARG 1 2HB ARG 1 8.086 -5.484 10.063 7 HG2 ARG 1 1HG ARG 1 10.129 -5.671 7.822 8 HG3 ARG 1 2HG ARG 1 9.519 -7.059 8.718 9 HD2 ARG 1 1HD ARG 1 7.184 -6.354 8.049 10 HD3 ARG 1 2HD ARG 1 7.923 -5.162 6.982 11 HE ARG 1 HE ARG 1 8.488 -6.885 5.532 12 HH11 ARG 1 1HH1 ARG 1 7.604 -8.109 8.648 13 HH12 ARG 1 2HH1 ARG 1 7.607 -9.768 8.149 14 HH21 ARG 1 1HH2 ARG 1 8.493 -9.058 4.873 15 HH22 ARG 1 2HH2 ARG 1 8.111 -10.304 6.013 16 HA PRO 2 HA PRO 2 5.098 -1.916 8.796 17 HB2 PRO 2 1HB PRO 2 5.313 0.206 7.066 18 HB3 PRO 2 2HB PRO 2 5.688 0.331 8.799 19 HG2 PRO 2 1HG PRO 2 7.554 -0.065 6.490 20 HG3 PRO 2 2HG PRO 2 7.698 1.038 7.873 21 HD2 PRO 2 1HD PRO 2 9.035 -1.309 7.808 22 HD3 PRO 2 2HD PRO 2 8.385 -0.660 9.331 23 H LYS 3 H LYS 3 3.453 -2.321 7.271 24 HA LYS 3 HA LYS 3 4.006 -4.176 5.252 25 HB2 LYS 3 1HB LYS 3 1.629 -2.413 5.838 26 HB3 LYS 3 2HB LYS 3 1.644 -3.454 4.416 27 HG2 LYS 3 1HG LYS 3 0.580 -4.553 6.384 28 HG3 LYS 3 2HG LYS 3 2.004 -5.425 5.814 29 HD2 LYS 3 1HD LYS 3 3.347 -4.623 7.601 30 HD3 LYS 3 2HD LYS 3 2.185 -3.363 8.017 31 HE2 LYS 3 1HE LYS 3 2.177 -5.368 9.567 32 HE3 LYS 3 2HE LYS 3 0.611 -4.976 8.853 33 HZ1 LYS 3 3HZ LYS 3 2.422 -7.208 8.258 34 HZ2 LYS 3 1HZ LYS 3 1.414 -6.621 7.024 35 HZ3 LYS 3 2HZ LYS 3 0.738 -7.212 8.462 36 HA PRO 4 HA PRO 4 5.454 -1.622 1.940 37 HB2 PRO 4 1HB PRO 4 4.616 -3.022 -0.261 38 HB3 PRO 4 2HB PRO 4 5.928 -3.588 0.796 39 HG2 PRO 4 1HG PRO 4 3.037 -4.367 0.800 40 HG3 PRO 4 2HG PRO 4 4.476 -5.405 0.881 41 HD2 PRO 4 1HD PRO 4 3.084 -4.760 3.109 42 HD3 PRO 4 2HD PRO 4 4.854 -4.931 3.145 43 H GLN 5 H GLN 5 4.440 -0.938 -0.449 44 HA GLN 5 HA GLN 5 2.325 0.860 0.207 45 HB2 GLN 5 1HB GLN 5 3.596 0.103 -2.432 46 HB3 GLN 5 2HB GLN 5 2.378 1.368 -2.259 47 HG2 GLN 5 1HG GLN 5 3.818 2.581 -0.692 48 HG3 GLN 5 2HG GLN 5 5.022 1.294 -0.774 49 HE21 GLN 5 2HE2 GLN 5 4.279 4.307 -2.052 50 HE22 GLN 5 1HE2 GLN 5 5.164 4.201 -3.505 51 H GLN 6 H GLN 6 0.181 0.628 0.013 52 HA GLN 6 HA GLN 6 -0.863 -1.932 -0.997 53 HB2 GLN 6 1HB GLN 6 -2.205 0.285 0.570 54 HB3 GLN 6 2HB GLN 6 -2.946 -1.251 0.119 55 HG2 GLN 6 1HG GLN 6 -0.443 -0.979 1.804 56 HG3 GLN 6 2HG GLN 6 -2.057 -1.261 2.451 57 HE21 GLN 6 2HE2 GLN 6 0.675 -2.932 1.903 58 HE22 GLN 6 1HE2 GLN 6 0.033 -4.443 1.445 59 H PHE 7 H PHE 7 -2.838 -1.917 -2.298 60 HA PHE 7 HA PHE 7 -2.853 0.329 -4.240 61 HB2 PHE 7 1HB PHE 7 -3.583 -2.584 -4.613 62 HB3 PHE 7 2HB PHE 7 -3.722 -1.337 -5.850 63 HD1 PHE 7 HD1 PHE 7 -1.672 -0.161 -6.679 64 HD2 PHE 7 HD2 PHE 7 -1.461 -3.543 -4.039 65 HE1 PHE 7 HE1 PHE 7 0.721 -0.461 -7.254 66 HE2 PHE 7 HE2 PHE 7 0.933 -3.841 -4.612 67 HZ PHE 7 HZ PHE 7 2.025 -2.301 -6.219 68 H PHE 8 H PHE 8 -4.483 -0.118 -1.646 69 HA PHE 8 HA PHE 8 -7.161 -0.640 -2.423 70 HB2 PHE 8 1HB PHE 8 -6.097 0.966 -0.086 71 HB3 PHE 8 2HB PHE 8 -7.778 0.486 -0.290 72 HD1 PHE 8 HD1 PHE 8 -8.059 -2.146 -0.902 73 HD2 PHE 8 HD2 PHE 8 -4.783 -0.409 1.273 74 HE1 PHE 8 HE1 PHE 8 -7.566 -4.350 0.120 75 HE2 PHE 8 HE2 PHE 8 -4.291 -2.614 2.289 76 HZ PHE 8 HZ PHE 8 -5.682 -4.585 1.714 77 H GLY 9 H GLY 9 -7.367 0.577 -4.388 78 HA2 GLY 9 1HA GLY 9 -8.411 2.326 -5.491 79 HA3 GLY 9 2HA GLY 9 -8.536 3.172 -3.951 80 H LEU 10 H LEU 10 -5.445 2.491 -3.851 81 HA LEU 10 HA LEU 10 -4.596 5.092 -4.668 82 HB2 LEU 10 1HB LEU 10 -3.014 2.635 -3.882 83 HB3 LEU 10 2HB LEU 10 -2.313 4.231 -4.131 84 HG LEU 10 HG LEU 10 -4.517 3.625 -2.135 85 HD11 LEU 10 1HD1 LEU 10 -2.594 4.035 -0.479 86 HD12 LEU 10 2HD1 LEU 10 -1.512 3.784 -1.849 87 HD13 LEU 10 3HD1 LEU 10 -2.593 2.490 -1.328 88 HD21 LEU 10 3HD2 LEU 10 -2.981 6.097 -2.914 89 HD22 LEU 10 1HD2 LEU 10 -3.481 5.907 -1.236 90 HD23 LEU 10 2HD2 LEU 10 -4.691 5.923 -2.515 91 H MET 11 H MET 11 -3.320 5.713 -6.399 92 HA MET 11 HA MET 11 -2.459 3.790 -8.386 93 HB2 MET 11 1HB MET 11 -4.868 4.071 -8.930 94 HB3 MET 11 2HB MET 11 -4.599 5.805 -9.111 95 HG2 MET 11 1HG MET 11 -2.995 5.397 -10.919 96 HG3 MET 11 2HG MET 11 -3.178 3.657 -10.709 97 HE1 MET 11 3HE MET 11 -4.668 6.957 -11.378 98 HE2 MET 11 1HE MET 11 -6.209 6.472 -10.678 99 HE3 MET 11 2HE MET 11 -6.064 6.721 -12.422 Start of MODEL 28 1 H1 ARG 1 1H ARG 1 10.063 -3.131 8.895 2 H2 ARG 1 2H ARG 1 9.956 -3.156 10.589 3 H3 ARG 1 3H ARG 1 9.702 -1.706 9.741 4 HA ARG 1 HA ARG 1 7.986 -4.062 9.279 5 HB2 ARG 1 1HB ARG 1 8.097 -3.386 11.744 6 HB3 ARG 1 2HB ARG 1 7.400 -1.845 11.252 7 HG2 ARG 1 1HG ARG 1 5.833 -4.019 10.090 8 HG3 ARG 1 2HG ARG 1 6.000 -4.283 11.820 9 HD2 ARG 1 1HD ARG 1 4.855 -1.849 10.430 10 HD3 ARG 1 2HD ARG 1 4.025 -2.970 11.503 11 HE ARG 1 HE ARG 1 6.236 -1.716 12.816 12 HH11 ARG 1 1HH1 ARG 1 2.982 -1.277 11.729 13 HH12 ARG 1 2HH1 ARG 1 2.598 -0.083 12.923 14 HH21 ARG 1 1HH2 ARG 1 5.741 -0.148 14.384 15 HH22 ARG 1 2HH2 ARG 1 4.159 0.556 14.426 16 HA PRO 2 HA PRO 2 7.330 -0.213 6.645 17 HB2 PRO 2 1HB PRO 2 7.348 -1.474 4.208 18 HB3 PRO 2 2HB PRO 2 8.823 -0.871 4.994 19 HG2 PRO 2 1HG PRO 2 7.708 -3.647 4.951 20 HG3 PRO 2 2HG PRO 2 9.383 -3.104 4.716 21 HD2 PRO 2 1HD PRO 2 8.544 -4.109 7.082 22 HD3 PRO 2 2HD PRO 2 9.754 -2.805 7.007 23 H LYS 3 H LYS 3 5.300 0.414 5.876 24 HA LYS 3 HA LYS 3 3.073 -1.099 6.652 25 HB2 LYS 3 1HB LYS 3 3.427 1.272 4.824 26 HB3 LYS 3 2HB LYS 3 1.844 0.523 5.014 27 HG2 LYS 3 1HG LYS 3 2.139 2.395 6.601 28 HG3 LYS 3 2HG LYS 3 1.968 0.861 7.453 29 HD2 LYS 3 1HD LYS 3 4.296 0.733 7.916 30 HD3 LYS 3 2HD LYS 3 4.677 1.996 6.746 31 HE2 LYS 3 1HE LYS 3 2.914 2.541 9.136 32 HE3 LYS 3 2HE LYS 3 4.669 2.666 9.237 33 HZ1 LYS 3 3HZ LYS 3 3.699 3.978 6.920 34 HZ2 LYS 3 1HZ LYS 3 4.612 4.610 8.204 35 HZ3 LYS 3 2HZ LYS 3 2.918 4.579 8.302 36 HA PRO 4 HA PRO 4 2.733 -4.014 3.338 37 HB2 PRO 4 1HB PRO 4 0.028 -4.467 3.275 38 HB3 PRO 4 2HB PRO 4 1.076 -5.067 4.577 39 HG2 PRO 4 1HG PRO 4 -0.639 -2.615 4.518 40 HG3 PRO 4 2HG PRO 4 -0.471 -3.834 5.798 41 HD2 PRO 4 1HD PRO 4 0.834 -1.467 5.931 42 HD3 PRO 4 2HD PRO 4 1.574 -2.968 6.537 43 H GLN 5 H GLN 5 3.188 -3.262 1.324 44 HA GLN 5 HA GLN 5 1.781 -1.094 0.103 45 HB2 GLN 5 1HB GLN 5 4.132 -1.571 -0.433 46 HB3 GLN 5 2HB GLN 5 3.666 -3.130 -1.112 47 HG2 GLN 5 1HG GLN 5 2.361 -2.051 -2.847 48 HG3 GLN 5 2HG GLN 5 2.614 -0.470 -2.110 49 HE21 GLN 5 2HE2 GLN 5 3.412 -0.994 -4.813 50 HE22 GLN 5 1HE2 GLN 5 5.114 -0.952 -4.882 51 H GLN 6 H GLN 6 -0.095 -1.148 -0.950 52 HA GLN 6 HA GLN 6 -0.933 -3.611 -2.339 53 HB2 GLN 6 1HB GLN 6 -2.612 -2.090 -0.325 54 HB3 GLN 6 2HB GLN 6 -3.236 -3.332 -1.410 55 HG2 GLN 6 1HG GLN 6 -1.019 -3.767 0.612 56 HG3 GLN 6 2HG GLN 6 -2.703 -4.220 0.857 57 HE21 GLN 6 2HE2 GLN 6 -0.058 -5.843 0.430 58 HE22 GLN 6 1HE2 GLN 6 -0.501 -6.981 -0.757 59 H PHE 7 H PHE 7 -2.456 -3.269 -4.004 60 HA PHE 7 HA PHE 7 -2.111 -0.874 -5.467 61 HB2 PHE 7 1HB PHE 7 -4.130 -3.112 -5.734 62 HB3 PHE 7 2HB PHE 7 -3.964 -1.797 -6.898 63 HD1 PHE 7 HD1 PHE 7 -1.906 -1.549 -8.244 64 HD2 PHE 7 HD2 PHE 7 -2.456 -4.852 -5.554 65 HE1 PHE 7 HE1 PHE 7 -0.031 -2.748 -9.333 66 HE2 PHE 7 HE2 PHE 7 -0.578 -6.052 -6.644 67 HZ PHE 7 HZ PHE 7 0.633 -5.000 -8.533 68 H PHE 8 H PHE 8 -4.755 -2.049 -3.414 69 HA PHE 8 HA PHE 8 -6.575 0.032 -3.958 70 HB2 PHE 8 1HB PHE 8 -7.208 -2.045 -2.787 71 HB3 PHE 8 2HB PHE 8 -6.229 -1.559 -1.402 72 HD1 PHE 8 HD1 PHE 8 -8.982 -0.285 -3.602 73 HD2 PHE 8 HD2 PHE 8 -7.230 -0.308 0.320 74 HE1 PHE 8 HE1 PHE 8 -10.883 1.056 -2.745 75 HE2 PHE 8 HE2 PHE 8 -9.134 1.032 1.177 76 HZ PHE 8 HZ PHE 8 -10.961 1.713 -0.355 77 H GLY 9 H GLY 9 -5.849 2.082 -3.882 78 HA2 GLY 9 1HA GLY 9 -5.802 3.753 -1.849 79 HA3 GLY 9 2HA GLY 9 -4.222 3.008 -1.619 80 H LEU 10 H LEU 10 -3.957 2.642 -4.586 81 HA LEU 10 HA LEU 10 -2.583 5.078 -5.126 82 HB2 LEU 10 1HB LEU 10 -1.822 2.961 -6.077 83 HB3 LEU 10 2HB LEU 10 -3.340 2.783 -6.953 84 HG LEU 10 HG LEU 10 -2.851 4.781 -8.282 85 HD11 LEU 10 1HD1 LEU 10 -0.509 4.988 -6.391 86 HD12 LEU 10 2HD1 LEU 10 -1.641 6.244 -6.893 87 HD13 LEU 10 3HD1 LEU 10 -0.404 5.679 -8.012 88 HD21 LEU 10 3HD2 LEU 10 -0.456 2.922 -8.160 89 HD22 LEU 10 1HD2 LEU 10 -0.942 3.907 -9.541 90 HD23 LEU 10 2HD2 LEU 10 -1.963 2.573 -9.007 91 H MET 11 H MET 11 -3.256 6.890 -6.125 92 HA MET 11 HA MET 11 -6.037 7.293 -6.630 93 HB2 MET 11 1HB MET 11 -3.632 8.999 -7.340 94 HB3 MET 11 2HB MET 11 -5.311 9.524 -7.446 95 HG2 MET 11 1HG MET 11 -3.959 8.568 -4.906 96 HG3 MET 11 2HG MET 11 -4.217 10.257 -5.327 97 HE1 MET 11 3HE MET 11 -7.343 10.297 -6.575 98 HE2 MET 11 1HE MET 11 -6.219 11.357 -5.729 99 HE3 MET 11 2HE MET 11 -7.799 10.995 -5.024 Start of MODEL 29 1 H1 ARG 1 1H ARG 1 9.507 -1.833 10.590 2 H2 ARG 1 2H ARG 1 9.150 -0.944 9.186 3 H3 ARG 1 3H ARG 1 9.981 -2.421 9.071 4 HA ARG 1 HA ARG 1 8.109 -3.559 8.955 5 HB2 ARG 1 1HB ARG 1 8.191 -2.982 11.567 6 HB3 ARG 1 2HB ARG 1 6.758 -2.040 11.173 7 HG2 ARG 1 1HG ARG 1 7.105 -4.982 10.491 8 HG3 ARG 1 2HG ARG 1 6.246 -4.388 11.910 9 HD2 ARG 1 1HD ARG 1 4.759 -3.068 10.364 10 HD3 ARG 1 2HD ARG 1 5.532 -3.889 9.009 11 HE ARG 1 HE ARG 1 4.619 -5.828 10.840 12 HH11 ARG 1 1HH2 ARG 1 3.453 -3.424 8.642 13 HH12 ARG 1 2HH2 ARG 1 1.977 -4.261 8.293 14 HH21 ARG 1 1HH1 ARG 1 2.687 -6.933 10.384 15 HH22 ARG 1 2HH1 ARG 1 1.544 -6.249 9.279 16 HA PRO 2 HA PRO 2 6.218 0.351 7.050 17 HB2 PRO 2 1HB PRO 2 6.944 -0.143 4.454 18 HB3 PRO 2 2HB PRO 2 7.985 0.744 5.587 19 HG2 PRO 2 1HG PRO 2 8.077 -2.150 4.814 20 HG3 PRO 2 2HG PRO 2 9.410 -0.977 4.939 21 HD2 PRO 2 1HD PRO 2 8.916 -2.740 6.926 22 HD3 PRO 2 2HD PRO 2 9.464 -1.084 7.281 23 H LYS 3 H LYS 3 4.157 0.284 6.132 24 HA LYS 3 HA LYS 3 2.889 -2.266 6.026 25 HB2 LYS 3 1HB LYS 3 1.707 0.254 4.861 26 HB3 LYS 3 2HB LYS 3 0.868 -1.109 5.587 27 HG2 LYS 3 1HG LYS 3 2.743 0.664 7.183 28 HG3 LYS 3 2HG LYS 3 1.035 1.034 6.999 29 HD2 LYS 3 1HD LYS 3 1.826 -1.713 7.943 30 HD3 LYS 3 2HD LYS 3 1.871 -0.374 9.078 31 HE2 LYS 3 1HE LYS 3 -0.567 -0.986 7.391 32 HE3 LYS 3 2HE LYS 3 -0.317 -1.676 8.991 33 HZ1 LYS 3 3HZ LYS 3 0.016 0.688 9.759 34 HZ2 LYS 3 1HZ LYS 3 -1.566 0.258 9.324 35 HZ3 LYS 3 2HZ LYS 3 -0.613 1.174 8.257 36 HA PRO 4 HA PRO 4 3.826 -3.280 1.825 37 HB2 PRO 4 1HB PRO 4 1.750 -4.943 1.193 38 HB3 PRO 4 2HB PRO 4 3.041 -5.416 2.322 39 HG2 PRO 4 1HG PRO 4 0.323 -4.311 2.931 40 HG3 PRO 4 2HG PRO 4 1.143 -5.718 3.640 41 HD2 PRO 4 1HD PRO 4 1.123 -3.341 4.911 42 HD3 PRO 4 2HD PRO 4 2.557 -4.395 4.962 43 H GLN 5 H GLN 5 3.227 -2.756 -0.337 44 HA GLN 5 HA GLN 5 1.522 -0.479 -0.586 45 HB2 GLN 5 1HB GLN 5 2.888 -2.213 -2.655 46 HB3 GLN 5 2HB GLN 5 1.989 -0.744 -3.041 47 HG2 GLN 5 1HG GLN 5 3.477 0.576 -1.618 48 HG3 GLN 5 2HG GLN 5 4.350 -0.880 -1.143 49 HE21 GLN 5 2HE2 GLN 5 6.111 0.733 -2.191 50 HE22 GLN 5 1HE2 GLN 5 6.422 0.449 -3.841 51 H GLN 6 H GLN 6 -0.593 -0.399 -0.942 52 HA GLN 6 HA GLN 6 -2.021 -2.882 -1.699 53 HB2 GLN 6 1HB GLN 6 -2.941 -0.374 -0.277 54 HB3 GLN 6 2HB GLN 6 -4.020 -1.679 -0.778 55 HG2 GLN 6 1HG GLN 6 -2.781 -3.276 0.598 56 HG3 GLN 6 2HG GLN 6 -1.623 -2.026 1.045 57 HE21 GLN 6 2HE2 GLN 6 -4.359 -3.598 2.163 58 HE22 GLN 6 1HE2 GLN 6 -4.929 -2.404 3.236 59 H PHE 7 H PHE 7 -3.397 -2.928 -3.425 60 HA PHE 7 HA PHE 7 -2.917 -1.194 -5.594 61 HB2 PHE 7 1HB PHE 7 -5.156 -3.154 -5.051 62 HB3 PHE 7 2HB PHE 7 -4.959 -2.302 -6.583 63 HD1 PHE 7 HD2 PHE 7 -3.026 -2.734 -8.035 64 HD2 PHE 7 HD1 PHE 7 -3.593 -4.889 -4.364 65 HE1 PHE 7 HE2 PHE 7 -1.341 -4.403 -8.755 66 HE2 PHE 7 HE1 PHE 7 -1.907 -6.561 -5.085 67 HZ PHE 7 HZ PHE 7 -0.782 -6.317 -7.282 68 H PHE 8 H PHE 8 -5.577 -1.342 -3.249 69 HA PHE 8 HA PHE 8 -7.184 0.676 -4.375 70 HB2 PHE 8 1HB PHE 8 -7.988 -0.860 -2.634 71 HB3 PHE 8 2HB PHE 8 -6.887 -0.124 -1.471 72 HD1 PHE 8 HD1 PHE 8 -9.690 0.698 -3.809 73 HD2 PHE 8 HD2 PHE 8 -7.544 1.788 -0.252 74 HE1 PHE 8 HE1 PHE 8 -11.370 2.459 -3.336 75 HE2 PHE 8 HE2 PHE 8 -9.225 3.549 0.222 76 HZ PHE 8 HZ PHE 8 -11.138 3.882 -1.320 77 H GLY 9 H GLY 9 -4.630 0.843 -1.905 78 HA2 GLY 9 1HA GLY 9 -4.856 3.723 -1.669 79 HA3 GLY 9 2HA GLY 9 -3.694 2.693 -0.846 80 H LEU 10 H LEU 10 -3.560 1.816 -4.021 81 HA LEU 10 HA LEU 10 -0.989 2.894 -4.436 82 HB2 LEU 10 1HB LEU 10 -1.816 0.866 -5.578 83 HB3 LEU 10 2HB LEU 10 -2.953 1.852 -6.492 84 HG LEU 10 HG LEU 10 -1.067 3.103 -7.494 85 HD11 LEU 10 1HD1 LEU 10 0.520 1.341 -5.637 86 HD12 LEU 10 2HD1 LEU 10 0.719 3.058 -5.988 87 HD13 LEU 10 3HD1 LEU 10 1.240 1.856 -7.165 88 HD21 LEU 10 3HD2 LEU 10 -1.950 1.125 -8.648 89 HD22 LEU 10 1HD2 LEU 10 -0.860 0.085 -7.734 90 HD23 LEU 10 2HD2 LEU 10 -0.208 1.240 -8.893 91 H MET 11 H MET 11 -4.188 3.905 -5.587 92 HA MET 11 HA MET 11 -3.013 6.501 -6.442 93 HB2 MET 11 1HB MET 11 -5.321 4.965 -7.668 94 HB3 MET 11 2HB MET 11 -4.830 6.591 -8.134 95 HG2 MET 11 1HG MET 11 -3.027 4.154 -8.253 96 HG3 MET 11 2HG MET 11 -3.887 4.827 -9.636 97 HE1 MET 11 3HE MET 11 -2.476 6.980 -11.189 98 HE2 MET 11 1HE MET 11 -2.674 8.302 -10.034 99 HE3 MET 11 2HE MET 11 -3.941 7.094 -10.218 Start of MODEL 30 1 H1 ARG 1 1H ARG 1 8.282 -0.923 10.434 2 H2 ARG 1 2H ARG 1 9.579 -1.402 9.449 3 H3 ARG 1 3H ARG 1 9.363 -2.109 10.978 4 HA ARG 1 HA ARG 1 8.606 -3.319 8.805 5 HB2 ARG 1 1HB ARG 1 8.427 -4.235 11.066 6 HB3 ARG 1 2HB ARG 1 7.063 -3.184 11.415 7 HG2 ARG 1 1HG ARG 1 6.606 -5.678 10.787 8 HG3 ARG 1 2HG ARG 1 5.587 -4.441 10.078 9 HD2 ARG 1 1HD ARG 1 6.399 -6.191 8.457 10 HD3 ARG 1 2HD ARG 1 6.800 -4.545 7.985 11 HE ARG 1 HE ARG 1 8.953 -5.541 9.481 12 HH11 ARG 1 1HH2 ARG 1 7.264 -6.165 6.526 13 HH12 ARG 1 2HH2 ARG 1 8.651 -6.804 5.706 14 HH21 ARG 1 1HH1 ARG 1 10.774 -6.380 8.415 15 HH22 ARG 1 2HH1 ARG 1 10.638 -6.928 6.776 16 HA PRO 2 HA PRO 2 5.341 -0.072 7.804 17 HB2 PRO 2 1HB PRO 2 6.174 0.455 5.243 18 HB3 PRO 2 2HB PRO 2 6.807 1.321 6.658 19 HG2 PRO 2 1HG PRO 2 7.997 -0.988 5.173 20 HG3 PRO 2 2HG PRO 2 8.778 0.495 5.758 21 HD2 PRO 2 1HD PRO 2 8.981 -1.839 7.113 22 HD3 PRO 2 2HD PRO 2 8.903 -0.279 7.964 23 H LYS 3 H LYS 3 3.439 -0.629 6.722 24 HA LYS 3 HA LYS 3 3.065 -3.314 5.996 25 HB2 LYS 3 1HB LYS 3 1.463 -0.801 5.533 26 HB3 LYS 3 2HB LYS 3 0.932 -2.338 4.849 27 HG2 LYS 3 1HG LYS 3 -0.124 -1.983 7.033 28 HG3 LYS 3 2HG LYS 3 0.993 -3.346 7.118 29 HD2 LYS 3 1HD LYS 3 2.637 -2.070 8.263 30 HD3 LYS 3 2HD LYS 3 1.850 -0.546 7.857 31 HE2 LYS 3 1HE LYS 3 0.733 -2.684 9.694 32 HE3 LYS 3 2HE LYS 3 1.413 -1.137 10.202 33 HZ1 LYS 3 3HZ LYS 3 -0.341 -0.184 8.573 34 HZ2 LYS 3 1HZ LYS 3 -0.817 -0.669 10.128 35 HZ3 LYS 3 2HZ LYS 3 -1.112 -1.683 8.797 36 HA PRO 4 HA PRO 4 4.674 -3.411 1.874 37 HB2 PRO 4 1HB PRO 4 3.116 -5.326 0.701 38 HB3 PRO 4 2HB PRO 4 4.327 -5.712 1.942 39 HG2 PRO 4 1HG PRO 4 1.379 -5.301 2.258 40 HG3 PRO 4 2HG PRO 4 2.399 -6.609 2.897 41 HD2 PRO 4 1HD PRO 4 1.675 -4.523 4.450 42 HD3 PRO 4 2HD PRO 4 3.289 -5.256 4.598 43 H GLN 5 H GLN 5 3.845 -3.360 -0.520 44 HA GLN 5 HA GLN 5 2.282 -1.018 -0.837 45 HB2 GLN 5 1HB GLN 5 3.164 -3.115 -2.831 46 HB3 GLN 5 2HB GLN 5 2.365 -1.608 -3.277 47 HG2 GLN 5 1HG GLN 5 4.169 -0.311 -2.243 48 HG3 GLN 5 2HG GLN 5 4.954 -1.797 -1.712 49 HE21 GLN 5 2HE2 GLN 5 6.699 -0.539 -3.181 50 HE22 GLN 5 1HE2 GLN 5 6.728 -1.029 -4.812 51 H GLN 6 H GLN 6 0.152 -0.735 -1.073 52 HA GLN 6 HA GLN 6 -1.574 -3.137 -1.373 53 HB2 GLN 6 1HB GLN 6 -2.053 -0.568 0.153 54 HB3 GLN 6 2HB GLN 6 -3.274 -1.811 -0.111 55 HG2 GLN 6 1HG GLN 6 -0.601 -2.453 1.143 56 HG3 GLN 6 2HG GLN 6 -1.971 -1.909 2.108 57 HE21 GLN 6 2HE2 GLN 6 -3.488 -3.485 2.705 58 HE22 GLN 6 1HE2 GLN 6 -3.536 -5.061 2.064 59 H PHE 7 H PHE 7 -3.583 -2.818 -2.489 60 HA PHE 7 HA PHE 7 -3.299 -1.306 -4.891 61 HB2 PHE 7 1HB PHE 7 -5.672 -2.767 -3.709 62 HB3 PHE 7 2HB PHE 7 -5.644 -2.060 -5.324 63 HD1 PHE 7 HD2 PHE 7 -3.899 -2.855 -6.989 64 HD2 PHE 7 HD1 PHE 7 -4.653 -4.871 -3.271 65 HE1 PHE 7 HE2 PHE 7 -2.763 -4.881 -7.857 66 HE2 PHE 7 HE1 PHE 7 -3.516 -6.896 -4.137 67 HZ PHE 7 HZ PHE 7 -2.568 -6.900 -6.430 68 H PHE 8 H PHE 8 -4.574 -0.632 -1.772 69 HA PHE 8 HA PHE 8 -6.514 1.310 -2.349 70 HB2 PHE 8 1HB PHE 8 -6.091 0.318 -0.098 71 HB3 PHE 8 2HB PHE 8 -4.619 1.283 0.008 72 HD1 PHE 8 HD1 PHE 8 -8.315 1.436 -0.224 73 HD2 PHE 8 HD2 PHE 8 -4.692 3.644 0.450 74 HE1 PHE 8 HE1 PHE 8 -9.645 3.379 0.556 75 HE2 PHE 8 HE2 PHE 8 -6.022 5.587 1.229 76 HZ PHE 8 HZ PHE 8 -8.499 5.454 1.281 77 H GLY 9 H GLY 9 -3.004 1.618 -1.882 78 HA2 GLY 9 1HA GLY 9 -2.729 4.370 -1.945 79 HA3 GLY 9 2HA GLY 9 -1.530 3.246 -2.576 80 H LEU 10 H LEU 10 -3.598 2.199 -4.513 81 HA LEU 10 HA LEU 10 -2.922 3.895 -6.707 82 HB2 LEU 10 1HB LEU 10 -3.499 1.331 -6.623 83 HB3 LEU 10 2HB LEU 10 -5.161 1.880 -6.783 84 HG LEU 10 HG LEU 10 -4.284 1.379 -8.988 85 HD11 LEU 10 1HD1 LEU 10 -4.209 4.382 -8.871 86 HD12 LEU 10 2HD1 LEU 10 -5.703 3.504 -8.545 87 HD13 LEU 10 3HD1 LEU 10 -4.905 3.337 -10.104 88 HD21 LEU 10 3HD2 LEU 10 -2.238 2.057 -9.821 89 HD22 LEU 10 1HD2 LEU 10 -1.824 1.977 -8.111 90 HD23 LEU 10 2HD2 LEU 10 -2.193 3.530 -8.858 91 H MET 11 H MET 11 -3.907 5.722 -7.319 92 HA MET 11 HA MET 11 -6.434 6.497 -6.072 93 HB2 MET 11 1HB MET 11 -5.924 8.649 -7.479 94 HB3 MET 11 2HB MET 11 -4.946 8.297 -6.056 95 HG2 MET 11 1HG MET 11 -3.184 7.345 -7.419 96 HG3 MET 11 2HG MET 11 -4.180 7.473 -8.871 97 HE1 MET 11 3HE MET 11 -1.157 9.936 -9.093 98 HE2 MET 11 1HE MET 11 -2.239 9.150 -10.252 99 HE3 MET 11 2HE MET 11 -1.541 8.225 -8.923 Start of MODEL 31 1 H1 ARG 1 1H ARG 1 8.830 -1.157 10.536 2 H2 ARG 1 2H ARG 1 8.083 -2.576 11.092 3 H3 ARG 1 3H ARG 1 7.141 -1.276 10.534 4 HA ARG 1 HA ARG 1 9.077 -2.287 8.642 5 HB2 ARG 1 1HB ARG 1 7.639 -4.241 8.060 6 HB3 ARG 1 2HB ARG 1 8.373 -4.391 9.653 7 HG2 ARG 1 1HG ARG 1 6.228 -4.878 10.329 8 HG3 ARG 1 2HG ARG 1 6.031 -3.129 10.328 9 HD2 ARG 1 1HD ARG 1 5.426 -3.511 7.776 10 HD3 ARG 1 2HD ARG 1 5.080 -5.148 8.317 11 HE ARG 1 HE ARG 1 3.578 -2.748 8.972 12 HH11 ARG 1 1HH1 ARG 1 4.355 -6.028 9.753 13 HH12 ARG 1 2HH1 ARG 1 2.898 -6.305 10.647 14 HH21 ARG 1 1HH2 ARG 1 1.666 -3.102 10.143 15 HH22 ARG 1 2HH2 ARG 1 1.377 -4.647 10.874 16 HA PRO 2 HA PRO 2 6.369 0.340 6.289 17 HB2 PRO 2 1HB PRO 2 6.758 -0.630 3.749 18 HB3 PRO 2 2HB PRO 2 7.970 0.341 4.615 19 HG2 PRO 2 1HG PRO 2 7.806 -2.632 4.299 20 HG3 PRO 2 2HG PRO 2 9.215 -1.561 4.154 21 HD2 PRO 2 1HD PRO 2 8.747 -2.998 6.407 22 HD3 PRO 2 2HD PRO 2 9.488 -1.383 6.469 23 H LYS 3 H LYS 3 4.250 0.382 5.538 24 HA LYS 3 HA LYS 3 2.660 -1.933 5.999 25 HB2 LYS 3 1HB LYS 3 2.091 0.805 4.881 26 HB3 LYS 3 2HB LYS 3 0.845 -0.441 4.914 27 HG2 LYS 3 1HG LYS 3 0.821 1.063 6.928 28 HG3 LYS 3 2HG LYS 3 1.024 -0.644 7.321 29 HD2 LYS 3 1HD LYS 3 3.341 -0.385 7.760 30 HD3 LYS 3 2HD LYS 3 3.403 1.180 6.949 31 HE2 LYS 3 1HE LYS 3 1.809 0.644 9.470 32 HE3 LYS 3 2HE LYS 3 3.425 1.349 9.456 33 HZ1 LYS 3 3HZ LYS 3 2.591 3.140 8.064 34 HZ2 LYS 3 1HZ LYS 3 1.735 3.063 9.530 35 HZ3 LYS 3 2HZ LYS 3 1.030 2.468 8.105 36 HA PRO 4 HA PRO 4 3.302 -3.580 1.862 37 HB2 PRO 4 1HB PRO 4 1.387 -5.560 1.864 38 HB3 PRO 4 2HB PRO 4 2.954 -5.709 2.687 39 HG2 PRO 4 1HG PRO 4 0.274 -5.045 3.824 40 HG3 PRO 4 2HG PRO 4 1.565 -6.062 4.494 41 HD2 PRO 4 1HD PRO 4 1.113 -3.488 5.323 42 HD3 PRO 4 2HD PRO 4 2.721 -4.248 5.372 43 H GLN 5 H GLN 5 2.447 -1.440 1.115 44 HA GLN 5 HA GLN 5 -0.332 -1.120 0.539 45 HB2 GLN 5 1HB GLN 5 2.119 0.320 -0.489 46 HB3 GLN 5 2HB GLN 5 0.462 0.793 -0.870 47 HG2 GLN 5 1HG GLN 5 -0.028 1.081 1.518 48 HG3 GLN 5 2HG GLN 5 1.607 0.562 1.929 49 HE21 GLN 5 2HE2 GLN 5 1.327 2.940 2.946 50 HE22 GLN 5 1HE2 GLN 5 1.903 4.199 1.955 51 H GLN 6 H GLN 6 -1.492 -1.670 -1.203 52 HA GLN 6 HA GLN 6 -0.118 -2.591 -3.647 53 HB2 GLN 6 1HB GLN 6 -1.984 -4.433 -3.690 54 HB3 GLN 6 2HB GLN 6 -0.538 -4.691 -2.713 55 HG2 GLN 6 1HG GLN 6 -1.684 -3.987 -0.705 56 HG3 GLN 6 2HG GLN 6 -3.102 -3.495 -1.629 57 HE21 GLN 6 2HE2 GLN 6 -4.559 -5.021 -0.632 58 HE22 GLN 6 1HE2 GLN 6 -4.408 -6.700 -0.869 59 H PHE 7 H PHE 7 -3.433 -3.321 -3.394 60 HA PHE 7 HA PHE 7 -4.196 -1.635 -5.513 61 HB2 PHE 7 1HB PHE 7 -5.449 -3.657 -4.884 62 HB3 PHE 7 2HB PHE 7 -5.936 -2.889 -3.373 63 HD1 PHE 7 HD1 PHE 7 -6.043 -2.430 -7.085 64 HD2 PHE 7 HD2 PHE 7 -7.869 -1.535 -3.300 65 HE1 PHE 7 HE1 PHE 7 -7.939 -1.344 -8.256 66 HE2 PHE 7 HE2 PHE 7 -9.767 -0.451 -4.473 67 HZ PHE 7 HZ PHE 7 -9.802 -0.355 -6.950 68 H PHE 8 H PHE 8 -4.562 -1.297 -2.009 69 HA PHE 8 HA PHE 8 -6.016 1.119 -2.011 70 HB2 PHE 8 1HB PHE 8 -4.146 -0.088 0.036 71 HB3 PHE 8 2HB PHE 8 -5.121 1.350 0.332 72 HD1 PHE 8 HD1 PHE 8 -7.606 1.215 0.302 73 HD2 PHE 8 HD2 PHE 8 -5.134 -2.282 -0.038 74 HE1 PHE 8 HE1 PHE 8 -9.557 -0.218 0.845 75 HE2 PHE 8 HE2 PHE 8 -7.085 -3.714 0.506 76 HZ PHE 8 HZ PHE 8 -9.294 -2.683 0.948 77 H GLY 9 H GLY 9 -2.588 0.423 -2.264 78 HA2 GLY 9 1HA GLY 9 -1.503 2.924 -1.672 79 HA3 GLY 9 2HA GLY 9 -0.788 1.758 -2.782 80 H LEU 10 H LEU 10 -3.078 1.777 -4.617 81 HA LEU 10 HA LEU 10 -2.264 3.958 -6.269 82 HB2 LEU 10 1HB LEU 10 -4.448 1.887 -6.442 83 HB3 LEU 10 2HB LEU 10 -4.373 3.207 -7.609 84 HG LEU 10 HG LEU 10 -2.014 2.560 -8.126 85 HD11 LEU 10 1HD1 LEU 10 -1.310 1.457 -6.134 86 HD12 LEU 10 2HD1 LEU 10 -1.395 0.193 -7.360 87 HD13 LEU 10 3HD1 LEU 10 -2.687 0.358 -6.171 88 HD21 LEU 10 3HD2 LEU 10 -2.653 0.350 -9.243 89 HD22 LEU 10 1HD2 LEU 10 -3.698 1.724 -9.615 90 HD23 LEU 10 2HD2 LEU 10 -4.220 0.510 -8.447 91 H MET 11 H MET 11 -3.208 5.909 -6.649 92 HA MET 11 HA MET 11 -4.541 7.308 -4.730 93 HB2 MET 11 1HB MET 11 -4.848 7.619 -7.728 94 HB3 MET 11 2HB MET 11 -5.317 8.831 -6.537 95 HG2 MET 11 1HG MET 11 -2.511 7.733 -6.887 96 HG3 MET 11 2HG MET 11 -3.069 9.290 -7.501 97 HE1 MET 11 3HE MET 11 -3.609 11.537 -4.681 98 HE2 MET 11 1HE MET 11 -4.953 10.410 -4.837 99 HE3 MET 11 2HE MET 11 -4.103 10.984 -6.277 Start of MODEL 32 1 H1 ARG 1 1H ARG 1 7.326 -4.534 10.498 2 H2 ARG 1 2H ARG 1 8.409 -3.548 11.357 3 H3 ARG 1 3H ARG 1 8.985 -4.886 10.487 4 HA ARG 1 HA ARG 1 9.026 -2.390 9.573 5 HB2 ARG 1 1HB ARG 1 9.264 -3.458 7.309 6 HB3 ARG 1 2HB ARG 1 10.226 -4.231 8.561 7 HG2 ARG 1 1HG ARG 1 9.275 -6.159 7.730 8 HG3 ARG 1 2HG ARG 1 7.933 -5.711 8.773 9 HD2 ARG 1 1HD ARG 1 6.811 -4.603 6.896 10 HD3 ARG 1 2HD ARG 1 8.186 -4.932 5.850 11 HE ARG 1 HE ARG 1 7.481 -7.409 6.706 12 HH11 ARG 1 1HH1 ARG 1 5.741 -4.735 5.367 13 HH12 ARG 1 2HH1 ARG 1 4.547 -5.722 4.594 14 HH21 ARG 1 1HH2 ARG 1 5.916 -8.709 5.694 15 HH22 ARG 1 2HH2 ARG 1 4.646 -7.971 4.779 16 HA PRO 2 HA PRO 2 4.910 -1.179 8.428 17 HB2 PRO 2 1HB PRO 2 5.403 0.600 6.411 18 HB3 PRO 2 2HB PRO 2 5.770 0.956 8.114 19 HG2 PRO 2 1HG PRO 2 7.604 -0.037 5.961 20 HG3 PRO 2 2HG PRO 2 7.853 1.280 7.128 21 HD2 PRO 2 1HD PRO 2 8.919 -1.165 7.545 22 HD3 PRO 2 2HD PRO 2 8.301 -0.190 8.897 23 H LYS 3 H LYS 3 3.282 -1.585 6.873 24 HA LYS 3 HA LYS 3 3.771 -3.767 5.119 25 HB2 LYS 3 1HB LYS 3 1.432 -1.922 5.579 26 HB3 LYS 3 2HB LYS 3 1.399 -3.108 4.274 27 HG2 LYS 3 1HG LYS 3 0.371 -4.012 6.335 28 HG3 LYS 3 2HG LYS 3 1.821 -4.915 5.891 29 HD2 LYS 3 1HD LYS 3 3.122 -3.884 7.586 30 HD3 LYS 3 2HD LYS 3 1.936 -2.601 7.831 31 HE2 LYS 3 1HE LYS 3 1.803 -4.245 9.653 32 HE3 LYS 3 2HE LYS 3 0.324 -4.273 8.693 33 HZ1 LYS 3 3HZ LYS 3 1.445 -6.484 9.273 34 HZ2 LYS 3 1HZ LYS 3 2.565 -6.081 8.063 35 HZ3 LYS 3 2HZ LYS 3 0.924 -6.249 7.672 36 HA PRO 4 HA PRO 4 5.179 -1.586 1.540 37 HB2 PRO 4 1HB PRO 4 4.244 -3.168 -0.495 38 HB3 PRO 4 2HB PRO 4 5.579 -3.657 0.568 39 HG2 PRO 4 1HG PRO 4 2.680 -4.380 0.733 40 HG3 PRO 4 2HG PRO 4 4.106 -5.428 0.876 41 HD2 PRO 4 1HD PRO 4 2.786 -4.549 3.066 42 HD3 PRO 4 2HD PRO 4 4.553 -4.745 3.069 43 H GLN 5 H GLN 5 4.005 -1.282 -0.940 44 HA GLN 5 HA GLN 5 2.104 0.769 -0.464 45 HB2 GLN 5 1HB GLN 5 3.655 0.723 -2.412 46 HB3 GLN 5 2HB GLN 5 2.745 -0.636 -3.070 47 HG2 GLN 5 1HG GLN 5 1.967 1.420 -4.115 48 HG3 GLN 5 2HG GLN 5 0.693 0.797 -3.071 49 HE21 GLN 5 2HE2 GLN 5 -0.294 2.790 -2.472 50 HE22 GLN 5 1HE2 GLN 5 0.531 4.015 -1.625 51 H GLN 6 H GLN 6 -0.038 0.673 -0.255 52 HA GLN 6 HA GLN 6 -1.384 -1.881 -0.358 53 HB2 GLN 6 1HB GLN 6 -2.337 0.919 0.262 54 HB3 GLN 6 2HB GLN 6 -3.382 -0.501 0.307 55 HG2 GLN 6 1HG GLN 6 -1.942 -1.545 1.990 56 HG3 GLN 6 2HG GLN 6 -0.832 -0.175 1.913 57 HE21 GLN 6 2HE2 GLN 6 -3.554 1.464 1.529 58 HE22 GLN 6 1HE2 GLN 6 -4.038 1.700 3.144 59 H PHE 7 H PHE 7 -2.802 -2.611 -1.861 60 HA PHE 7 HA PHE 7 -2.701 -1.604 -4.496 61 HB2 PHE 7 1HB PHE 7 -4.631 -3.516 -3.162 62 HB3 PHE 7 2HB PHE 7 -4.621 -3.181 -4.893 63 HD1 PHE 7 HD1 PHE 7 -2.662 -3.794 -6.287 64 HD2 PHE 7 HD2 PHE 7 -2.895 -4.839 -2.126 65 HE1 PHE 7 HE1 PHE 7 -0.822 -5.429 -6.593 66 HE2 PHE 7 HE2 PHE 7 -1.057 -6.473 -2.433 67 HZ PHE 7 HZ PHE 7 -0.021 -6.770 -4.666 68 H PHE 8 H PHE 8 -5.112 -1.276 -1.923 69 HA PHE 8 HA PHE 8 -7.089 0.075 -3.403 70 HB2 PHE 8 1HB PHE 8 -7.490 -0.876 -1.167 71 HB3 PHE 8 2HB PHE 8 -6.421 0.335 -0.461 72 HD1 PHE 8 HD1 PHE 8 -9.519 -0.044 -2.518 73 HD2 PHE 8 HD2 PHE 8 -7.247 2.476 0.116 74 HE1 PHE 8 HE1 PHE 8 -11.407 1.559 -2.425 75 HE2 PHE 8 HE2 PHE 8 -9.135 4.080 0.208 76 HZ PHE 8 HZ PHE 8 -11.214 3.622 -1.061 77 H GLY 9 H GLY 9 -4.342 1.299 -1.520 78 HA2 GLY 9 1HA GLY 9 -4.848 4.027 -1.666 79 HA3 GLY 9 2HA GLY 9 -3.242 3.317 -1.560 80 H LEU 10 H LEU 10 -3.739 1.861 -4.172 81 HA LEU 10 HA LEU 10 -2.561 3.800 -5.873 82 HB2 LEU 10 1HB LEU 10 -2.170 1.396 -6.179 83 HB3 LEU 10 2HB LEU 10 -3.873 1.157 -6.565 84 HG LEU 10 HG LEU 10 -3.651 2.582 -8.553 85 HD11 LEU 10 1HD1 LEU 10 -1.150 3.111 -9.185 86 HD12 LEU 10 2HD1 LEU 10 -0.879 3.003 -7.446 87 HD13 LEU 10 3HD1 LEU 10 -2.013 4.192 -8.091 88 HD21 LEU 10 3HD2 LEU 10 -2.311 1.064 -9.883 89 HD22 LEU 10 1HD2 LEU 10 -3.118 0.121 -8.629 90 HD23 LEU 10 2HD2 LEU 10 -1.412 0.540 -8.459 91 H MET 11 H MET 11 -3.431 5.206 -7.292 92 HA MET 11 HA MET 11 -6.164 4.933 -8.233 93 HB2 MET 11 1HB MET 11 -6.440 5.999 -6.004 94 HB3 MET 11 2HB MET 11 -5.396 7.316 -6.532 95 HG2 MET 11 1HG MET 11 -6.961 7.858 -8.348 96 HG3 MET 11 2HG MET 11 -7.995 6.511 -7.873 97 HE1 MET 11 3HE MET 11 -9.118 8.917 -8.403 98 HE2 MET 11 1HE MET 11 -9.754 9.896 -7.082 99 HE3 MET 11 2HE MET 11 -10.306 8.229 -7.298 Start of MODEL 33 1 H1 ARG 1 1H ARG 1 8.577 0.173 9.103 2 H2 ARG 1 2H ARG 1 9.766 -0.280 7.978 3 H3 ARG 1 3H ARG 1 9.954 -0.666 9.621 4 HA ARG 1 HA ARG 1 9.052 -2.388 7.826 5 HB2 ARG 1 1HB ARG 1 9.549 -2.480 10.433 6 HB3 ARG 1 2HB ARG 1 7.796 -2.409 10.567 7 HG2 ARG 1 1HG ARG 1 9.233 -4.443 8.828 8 HG3 ARG 1 2HG ARG 1 8.788 -4.750 10.501 9 HD2 ARG 1 1HD ARG 1 6.403 -4.137 9.864 10 HD3 ARG 1 2HD ARG 1 6.931 -4.174 8.183 11 HE ARG 1 HE ARG 1 7.716 -6.582 9.397 12 HH11 ARG 1 1HH1 ARG 1 4.863 -4.834 8.515 13 HH12 ARG 1 2HH1 ARG 1 3.893 -6.254 8.303 14 HH21 ARG 1 1HH2 ARG 1 6.455 -8.447 9.106 15 HH22 ARG 1 2HH2 ARG 1 4.795 -8.297 8.633 16 HA PRO 2 HA PRO 2 4.969 0.003 7.516 17 HB2 PRO 2 1HB PRO 2 5.101 0.591 4.847 18 HB3 PRO 2 2HB PRO 2 5.824 1.633 6.093 19 HG2 PRO 2 1HG PRO 2 7.136 -0.463 4.400 20 HG3 PRO 2 2HG PRO 2 7.669 1.199 4.737 21 HD2 PRO 2 1HD PRO 2 8.713 -0.892 6.083 22 HD3 PRO 2 2HD PRO 2 8.416 0.664 6.896 23 H LYS 3 H LYS 3 3.066 -1.007 6.831 24 HA LYS 3 HA LYS 3 3.189 -3.745 6.162 25 HB2 LYS 3 1HB LYS 3 1.022 -1.684 6.350 26 HB3 LYS 3 2HB LYS 3 0.646 -3.165 5.474 27 HG2 LYS 3 1HG LYS 3 0.028 -3.424 7.828 28 HG3 LYS 3 2HG LYS 3 1.368 -4.495 7.437 29 HD2 LYS 3 1HD LYS 3 1.798 -3.393 9.579 30 HD3 LYS 3 2HD LYS 3 2.961 -2.834 8.380 31 HE2 LYS 3 1HE LYS 3 1.744 -1.086 9.928 32 HE3 LYS 3 2HE LYS 3 1.975 -0.714 8.225 33 HZ1 LYS 3 3HZ LYS 3 -0.308 -0.307 9.063 34 HZ2 LYS 3 1HZ LYS 3 -0.471 -1.978 9.324 35 HZ3 LYS 3 2HZ LYS 3 -0.246 -1.386 7.752 36 HA PRO 4 HA PRO 4 3.792 -3.567 1.789 37 HB2 PRO 4 1HB PRO 4 2.440 -5.799 0.935 38 HB3 PRO 4 2HB PRO 4 3.978 -5.879 1.819 39 HG2 PRO 4 1HG PRO 4 1.191 -6.189 2.858 40 HG3 PRO 4 2HG PRO 4 2.629 -7.170 3.201 41 HD2 PRO 4 1HD PRO 4 1.766 -5.264 4.925 42 HD3 PRO 4 2HD PRO 4 3.499 -5.606 4.708 43 H GLN 5 H GLN 5 2.796 -1.879 0.798 44 HA GLN 5 HA GLN 5 -0.032 -1.497 0.801 45 HB2 GLN 5 1HB GLN 5 0.441 0.365 -0.743 46 HB3 GLN 5 2HB GLN 5 1.510 0.399 0.659 47 HG2 GLN 5 1HG GLN 5 3.234 -0.808 -0.711 48 HG3 GLN 5 2HG GLN 5 2.182 -0.627 -2.112 49 HE21 GLN 5 2HE2 GLN 5 3.253 0.959 -3.350 50 HE22 GLN 5 1HE2 GLN 5 3.700 2.488 -2.751 51 H GLN 6 H GLN 6 -1.546 -2.106 -0.627 52 HA GLN 6 HA GLN 6 -0.681 -3.649 -3.012 53 HB2 GLN 6 1HB GLN 6 -3.172 -3.826 -1.303 54 HB3 GLN 6 2HB GLN 6 -2.995 -4.647 -2.852 55 HG2 GLN 6 1HG GLN 6 -1.066 -4.985 -0.538 56 HG3 GLN 6 2HG GLN 6 -2.412 -6.078 -0.861 57 HE21 GLN 6 2HE2 GLN 6 -2.338 -6.341 -3.633 58 HE22 GLN 6 1HE2 GLN 6 -0.851 -7.020 -4.110 59 H PHE 7 H PHE 7 -3.891 -2.406 -2.322 60 HA PHE 7 HA PHE 7 -3.835 -0.907 -4.864 61 HB2 PHE 7 1HB PHE 7 -6.287 -0.922 -4.667 62 HB3 PHE 7 2HB PHE 7 -5.634 -2.559 -4.573 63 HD1 PHE 7 HD1 PHE 7 -7.138 0.214 -2.658 64 HD2 PHE 7 HD2 PHE 7 -5.691 -3.828 -2.499 65 HE1 PHE 7 HE1 PHE 7 -8.206 -0.078 -0.445 66 HE2 PHE 7 HE2 PHE 7 -6.762 -4.119 -0.278 67 HZ PHE 7 HZ PHE 7 -8.020 -2.244 0.747 68 H PHE 8 H PHE 8 -3.044 -0.245 -1.827 69 HA PHE 8 HA PHE 8 -4.625 1.955 -1.062 70 HB2 PHE 8 1HB PHE 8 -3.072 0.846 0.476 71 HB3 PHE 8 2HB PHE 8 -1.704 1.418 -0.478 72 HD1 PHE 8 HD1 PHE 8 -4.688 2.610 1.426 73 HD2 PHE 8 HD2 PHE 8 -0.777 3.558 -0.078 74 HE1 PHE 8 HE1 PHE 8 -4.729 4.755 2.670 75 HE2 PHE 8 HE2 PHE 8 -0.821 5.704 1.167 76 HZ PHE 8 HZ PHE 8 -2.796 6.300 2.541 77 H GLY 9 H GLY 9 -1.626 1.785 -2.957 78 HA2 GLY 9 1HA GLY 9 -1.465 4.626 -3.352 79 HA3 GLY 9 2HA GLY 9 -0.491 3.403 -4.157 80 H LEU 10 H LEU 10 -3.319 2.161 -4.834 81 HA LEU 10 HA LEU 10 -3.399 3.092 -7.493 82 HB2 LEU 10 1HB LEU 10 -4.285 0.898 -6.879 83 HB3 LEU 10 2HB LEU 10 -5.527 1.653 -5.890 84 HG LEU 10 HG LEU 10 -6.519 2.698 -7.873 85 HD11 LEU 10 1HD1 LEU 10 -4.082 1.540 -9.214 86 HD12 LEU 10 2HD1 LEU 10 -4.769 3.156 -9.367 87 HD13 LEU 10 3HD1 LEU 10 -5.561 1.788 -10.143 88 HD21 LEU 10 3HD2 LEU 10 -5.950 -0.265 -8.183 89 HD22 LEU 10 1HD2 LEU 10 -7.213 0.604 -9.058 90 HD23 LEU 10 2HD2 LEU 10 -7.294 0.461 -7.301 91 H MET 11 H MET 11 -5.337 3.925 -4.642 92 HA MET 11 HA MET 11 -7.271 5.535 -5.788 93 HB2 MET 11 1HB MET 11 -5.812 5.868 -3.159 94 HB3 MET 11 2HB MET 11 -7.248 6.787 -3.611 95 HG2 MET 11 1HG MET 11 -8.514 4.689 -3.883 96 HG3 MET 11 2HG MET 11 -7.081 3.763 -3.441 97 HE1 MET 11 3HE MET 11 -9.207 2.928 -2.231 98 HE2 MET 11 1HE MET 11 -9.540 3.334 -0.548 99 HE3 MET 11 2HE MET 11 -8.011 2.562 -0.991 Start of MODEL 34 1 H1 ARG 1 1H ARG 1 8.809 -2.813 10.580 2 H2 ARG 1 2H ARG 1 7.488 -1.768 10.353 3 H3 ARG 1 3H ARG 1 9.067 -1.232 10.021 4 HA ARG 1 HA ARG 1 9.262 -2.531 8.126 5 HB2 ARG 1 1HB ARG 1 7.544 -4.267 7.565 6 HB3 ARG 1 2HB ARG 1 8.430 -4.616 9.042 7 HG2 ARG 1 1HG ARG 1 6.322 -4.954 9.906 8 HG3 ARG 1 2HG ARG 1 6.345 -3.206 10.102 9 HD2 ARG 1 1HD ARG 1 5.152 -2.909 8.000 10 HD3 ARG 1 2HD ARG 1 5.256 -4.632 7.654 11 HE ARG 1 HE ARG 1 3.422 -3.341 9.500 12 HH11 ARG 1 1HH1 ARG 1 5.011 -6.246 8.494 13 HH12 ARG 1 2HH1 ARG 1 3.831 -7.300 9.196 14 HH21 ARG 1 1HH2 ARG 1 1.870 -4.720 10.426 15 HH22 ARG 1 2HH2 ARG 1 2.056 -6.437 10.293 16 HA PRO 2 HA PRO 2 6.720 0.506 6.133 17 HB2 PRO 2 1HB PRO 2 6.741 -0.372 3.536 18 HB3 PRO 2 2HB PRO 2 8.158 0.362 4.315 19 HG2 PRO 2 1HG PRO 2 7.506 -2.538 3.940 20 HG3 PRO 2 2HG PRO 2 9.035 -1.683 3.639 21 HD2 PRO 2 1HD PRO 2 8.660 -3.101 5.902 22 HD3 PRO 2 2HD PRO 2 9.580 -1.581 5.916 23 H LYS 3 H LYS 3 4.586 0.852 5.415 24 HA LYS 3 HA LYS 3 2.677 -1.094 6.133 25 HB2 LYS 3 1HB LYS 3 2.527 1.496 4.592 26 HB3 LYS 3 2HB LYS 3 1.099 0.481 4.802 27 HG2 LYS 3 1HG LYS 3 1.315 2.248 6.562 28 HG3 LYS 3 2HG LYS 3 1.298 0.613 7.221 29 HD2 LYS 3 1HD LYS 3 3.640 0.623 7.610 30 HD3 LYS 3 2HD LYS 3 3.887 2.027 6.574 31 HE2 LYS 3 1HE LYS 3 2.612 3.421 8.171 32 HE3 LYS 3 2HE LYS 3 2.396 2.017 9.215 33 HZ1 LYS 3 3HZ LYS 3 5.070 2.967 8.370 34 HZ2 LYS 3 1HZ LYS 3 4.686 1.904 9.639 35 HZ3 LYS 3 2HZ LYS 3 4.302 3.550 9.771 36 HA PRO 4 HA PRO 4 2.568 -3.595 2.483 37 HB2 PRO 4 1HB PRO 4 -0.060 -4.392 2.420 38 HB3 PRO 4 2HB PRO 4 1.107 -5.007 3.610 39 HG2 PRO 4 1HG PRO 4 -0.906 -2.810 3.907 40 HG3 PRO 4 2HG PRO 4 -0.539 -4.150 5.014 41 HD2 PRO 4 1HD PRO 4 0.460 -1.678 5.435 42 HD3 PRO 4 2HD PRO 4 1.413 -3.131 5.811 43 H GLN 5 H GLN 5 2.736 -2.743 0.479 44 HA GLN 5 HA GLN 5 1.185 -0.506 -0.376 45 HB2 GLN 5 1HB GLN 5 3.479 -0.891 -1.177 46 HB3 GLN 5 2HB GLN 5 2.946 -2.361 -1.995 47 HG2 GLN 5 1HG GLN 5 1.479 -1.099 -3.447 48 HG3 GLN 5 2HG GLN 5 1.783 0.383 -2.543 49 HE21 GLN 5 2HE2 GLN 5 2.320 0.231 -5.348 50 HE22 GLN 5 1HE2 GLN 5 4.005 0.324 -5.577 51 H GLN 6 H GLN 6 -0.990 -1.040 -0.330 52 HA GLN 6 HA GLN 6 -1.979 -3.361 -1.765 53 HB2 GLN 6 1HB GLN 6 -3.360 -1.072 -0.349 54 HB3 GLN 6 2HB GLN 6 -4.222 -2.388 -1.150 55 HG2 GLN 6 1HG GLN 6 -3.084 -4.027 0.285 56 HG3 GLN 6 2HG GLN 6 -2.193 -2.728 1.079 57 HE21 GLN 6 2HE2 GLN 6 -3.337 -1.400 2.623 58 HE22 GLN 6 1HE2 GLN 6 -4.912 -1.783 3.150 59 H PHE 7 H PHE 7 -3.266 -3.307 -3.635 60 HA PHE 7 HA PHE 7 -2.468 -1.519 -5.652 61 HB2 PHE 7 1HB PHE 7 -3.382 -3.758 -6.115 62 HB3 PHE 7 2HB PHE 7 -4.961 -3.235 -5.529 63 HD1 PHE 7 HD1 PHE 7 -2.358 -2.574 -8.112 64 HD2 PHE 7 HD2 PHE 7 -6.448 -2.007 -6.927 65 HE1 PHE 7 HE1 PHE 7 -2.878 -1.650 -10.354 66 HE2 PHE 7 HE2 PHE 7 -6.968 -1.084 -9.167 67 HZ PHE 7 HZ PHE 7 -5.184 -0.903 -10.881 68 H PHE 8 H PHE 8 -5.453 -1.647 -3.718 69 HA PHE 8 HA PHE 8 -6.740 0.555 -4.913 70 HB2 PHE 8 1HB PHE 8 -7.911 -1.040 -3.458 71 HB3 PHE 8 2HB PHE 8 -6.969 -0.479 -2.076 72 HD1 PHE 8 HD1 PHE 8 -9.312 0.710 -4.737 73 HD2 PHE 8 HD2 PHE 8 -7.682 1.389 -0.820 74 HE1 PHE 8 HE1 PHE 8 -10.936 2.550 -4.379 75 HE2 PHE 8 HE2 PHE 8 -9.306 3.229 -0.464 76 HZ PHE 8 HZ PHE 8 -10.934 3.809 -2.243 77 H GLY 9 H GLY 9 -4.610 0.342 -2.079 78 HA2 GLY 9 1HA GLY 9 -4.733 3.123 -1.445 79 HA3 GLY 9 2HA GLY 9 -3.555 1.968 -0.833 80 H LEU 10 H LEU 10 -3.572 1.786 -4.160 81 HA LEU 10 HA LEU 10 -0.966 2.816 -4.442 82 HB2 LEU 10 1HB LEU 10 -1.892 1.155 -5.991 83 HB3 LEU 10 2HB LEU 10 -3.087 2.319 -6.548 84 HG LEU 10 HG LEU 10 -1.316 3.765 -7.432 85 HD11 LEU 10 1HD1 LEU 10 1.051 2.619 -7.490 86 HD12 LEU 10 2HD1 LEU 10 0.462 1.744 -6.077 87 HD13 LEU 10 3HD1 LEU 10 0.557 3.505 -6.051 88 HD21 LEU 10 3HD2 LEU 10 -2.185 2.047 -8.921 89 HD22 LEU 10 1HD2 LEU 10 -1.080 0.852 -8.244 90 HD23 LEU 10 2HD2 LEU 10 -0.449 2.200 -9.190 91 H MET 11 H MET 11 -4.146 4.209 -5.164 92 HA MET 11 HA MET 11 -3.213 6.611 -6.331 93 HB2 MET 11 1HB MET 11 -5.788 6.018 -4.853 94 HB3 MET 11 2HB MET 11 -5.488 7.474 -5.799 95 HG2 MET 11 1HG MET 11 -5.370 4.648 -6.892 96 HG3 MET 11 2HG MET 11 -6.737 5.741 -7.088 97 HE1 MET 11 3HE MET 11 -5.133 8.715 -7.757 98 HE2 MET 11 1HE MET 11 -6.686 7.906 -7.938 99 HE3 MET 11 2HE MET 11 -5.782 8.423 -9.367 Start of MODEL 35 1 H1 ARG 1 1H ARG 1 7.791 -2.297 11.853 2 H2 ARG 1 2H ARG 1 6.381 -1.542 11.281 3 H3 ARG 1 3H ARG 1 7.907 -0.980 10.789 4 HA ARG 1 HA ARG 1 8.310 -3.175 9.744 5 HB2 ARG 1 1HB ARG 1 5.935 -4.281 9.218 6 HB3 ARG 1 2HB ARG 1 6.816 -4.693 10.684 7 HG2 ARG 1 1HG ARG 1 4.469 -4.215 11.203 8 HG3 ARG 1 2HG ARG 1 5.506 -2.999 11.938 9 HD2 ARG 1 1HD ARG 1 4.788 -1.327 10.492 10 HD3 ARG 1 2HD ARG 1 4.431 -2.456 9.186 11 HE ARG 1 HE ARG 1 2.670 -2.917 11.362 12 HH11 ARG 1 1HH1 ARG 1 3.413 -0.659 8.850 13 HH12 ARG 1 2HH1 ARG 1 1.786 -0.089 8.690 14 HH21 ARG 1 1HH2 ARG 1 0.533 -2.174 11.161 15 HH22 ARG 1 2HH2 ARG 1 0.155 -0.942 10.003 16 HA PRO 2 HA PRO 2 7.338 -0.731 6.195 17 HB2 PRO 2 1HB PRO 2 7.321 -2.595 4.183 18 HB3 PRO 2 2HB PRO 2 8.810 -2.068 4.994 19 HG2 PRO 2 1HG PRO 2 7.147 -4.505 5.509 20 HG3 PRO 2 2HG PRO 2 8.911 -4.363 5.352 21 HD2 PRO 2 1HD PRO 2 7.735 -4.497 7.779 22 HD3 PRO 2 2HD PRO 2 9.170 -3.483 7.508 23 H LYS 3 H LYS 3 5.580 -0.063 4.919 24 HA LYS 3 HA LYS 3 3.022 -1.005 5.729 25 HB2 LYS 3 1HB LYS 3 3.537 0.699 3.294 26 HB3 LYS 3 2HB LYS 3 2.125 0.698 4.351 27 HG2 LYS 3 1HG LYS 3 4.917 1.650 5.048 28 HG3 LYS 3 2HG LYS 3 3.466 2.642 4.892 29 HD2 LYS 3 1HD LYS 3 2.470 1.165 6.754 30 HD3 LYS 3 2HD LYS 3 4.120 0.609 7.031 31 HE2 LYS 3 1HE LYS 3 3.029 3.413 7.295 32 HE3 LYS 3 2HE LYS 3 3.831 2.437 8.524 33 HZ1 LYS 3 3HZ LYS 3 5.851 2.508 7.134 34 HZ2 LYS 3 1HZ LYS 3 5.369 4.042 7.687 35 HZ3 LYS 3 2HZ LYS 3 5.064 3.584 6.082 36 HA PRO 4 HA PRO 4 2.659 -4.327 2.784 37 HB2 PRO 4 1HB PRO 4 -0.062 -4.614 2.668 38 HB3 PRO 4 2HB PRO 4 0.896 -5.116 4.076 39 HG2 PRO 4 1HG PRO 4 -0.650 -2.588 3.653 40 HG3 PRO 4 2HG PRO 4 -0.607 -3.652 5.075 41 HD2 PRO 4 1HD PRO 4 0.845 -1.367 4.971 42 HD3 PRO 4 2HD PRO 4 1.457 -2.818 5.800 43 H GLN 5 H GLN 5 3.123 -3.980 0.670 44 HA GLN 5 HA GLN 5 2.030 -1.795 -0.813 45 HB2 GLN 5 1HB GLN 5 3.632 -4.215 -1.674 46 HB3 GLN 5 2HB GLN 5 3.188 -2.892 -2.753 47 HG2 GLN 5 1HG GLN 5 4.362 -1.292 -1.304 48 HG3 GLN 5 2HG GLN 5 4.785 -2.594 -0.194 49 HE21 GLN 5 2HE2 GLN 5 6.387 -0.757 -2.202 50 HE22 GLN 5 1HE2 GLN 5 7.402 -1.876 -2.989 51 H GLN 6 H GLN 6 -0.245 -2.139 -0.605 52 HA GLN 6 HA GLN 6 -1.305 -4.234 -2.426 53 HB2 GLN 6 1HB GLN 6 -2.517 -3.200 0.152 54 HB3 GLN 6 2HB GLN 6 -3.312 -4.305 -0.969 55 HG2 GLN 6 1HG GLN 6 -0.660 -4.861 0.393 56 HG3 GLN 6 2HG GLN 6 -2.216 -5.482 0.945 57 HE21 GLN 6 2HE2 GLN 6 0.429 -6.512 -0.678 58 HE22 GLN 6 1HE2 GLN 6 -0.288 -7.604 -1.769 59 H PHE 7 H PHE 7 -0.753 -2.088 -3.743 60 HA PHE 7 HA PHE 7 -1.506 -0.169 -4.804 61 HB2 PHE 7 1HB PHE 7 -3.762 -0.500 -5.797 62 HB3 PHE 7 2HB PHE 7 -2.721 -1.912 -5.981 63 HD1 PHE 7 HD1 PHE 7 -5.638 -0.508 -4.202 64 HD2 PHE 7 HD2 PHE 7 -3.142 -3.962 -4.738 65 HE1 PHE 7 HE1 PHE 7 -7.305 -1.901 -3.005 66 HE2 PHE 7 HE2 PHE 7 -4.809 -5.354 -3.541 67 HZ PHE 7 HZ PHE 7 -6.891 -4.323 -2.676 68 H PHE 8 H PHE 8 -1.899 -0.295 -1.781 69 HA PHE 8 HA PHE 8 -4.314 1.090 -1.177 70 HB2 PHE 8 1HB PHE 8 -3.011 -0.165 0.513 71 HB3 PHE 8 2HB PHE 8 -1.715 1.022 0.374 72 HD1 PHE 8 HD1 PHE 8 -5.280 0.563 1.324 73 HD2 PHE 8 HD2 PHE 8 -1.854 3.148 1.456 74 HE1 PHE 8 HE1 PHE 8 -6.451 2.031 2.944 75 HE2 PHE 8 HE2 PHE 8 -3.024 4.617 3.075 76 HZ PHE 8 HZ PHE 8 -5.321 4.059 3.821 77 H GLY 9 H GLY 9 -4.625 2.913 -2.390 78 HA2 GLY 9 1HA GLY 9 -4.226 5.378 -1.922 79 HA3 GLY 9 2HA GLY 9 -2.538 5.026 -2.288 80 H LEU 10 H LEU 10 -3.951 2.983 -4.278 81 HA LEU 10 HA LEU 10 -3.550 4.588 -6.599 82 HB2 LEU 10 1HB LEU 10 -3.171 2.165 -6.624 83 HB3 LEU 10 2HB LEU 10 -4.874 1.880 -6.278 84 HG LEU 10 HG LEU 10 -5.511 2.916 -8.412 85 HD11 LEU 10 1HD1 LEU 10 -2.556 3.504 -8.545 86 HD12 LEU 10 2HD1 LEU 10 -3.919 4.573 -8.887 87 HD13 LEU 10 3HD1 LEU 10 -3.480 3.312 -10.035 88 HD21 LEU 10 3HD2 LEU 10 -5.023 0.511 -8.386 89 HD22 LEU 10 1HD2 LEU 10 -3.314 0.838 -8.677 90 HD23 LEU 10 2HD2 LEU 10 -4.509 1.214 -9.918 91 H MET 11 H MET 11 -4.956 5.787 -7.746 92 HA MET 11 HA MET 11 -7.575 6.303 -6.677 93 HB2 MET 11 1HB MET 11 -6.155 8.054 -7.743 94 HB3 MET 11 2HB MET 11 -6.363 7.235 -9.290 95 HG2 MET 11 1HG MET 11 -8.808 7.527 -9.122 96 HG3 MET 11 2HG MET 11 -8.603 8.345 -7.573 97 HE1 MET 11 3HE MET 11 -7.551 11.784 -8.233 98 HE2 MET 11 1HE MET 11 -7.339 10.398 -7.165 99 HE3 MET 11 2HE MET 11 -8.964 10.912 -7.643 Start of MODEL 36 1 H1 ARG 1 1H ARG 1 6.821 1.723 0.296 2 H2 ARG 1 2H ARG 1 5.413 1.951 1.219 3 H3 ARG 1 3H ARG 1 5.347 1.069 -0.232 4 HA ARG 1 HA ARG 1 5.767 -0.797 0.838 5 HB2 ARG 1 1HB ARG 1 8.199 0.249 0.545 6 HB3 ARG 1 2HB ARG 1 8.137 0.343 2.303 7 HG2 ARG 1 1HG ARG 1 7.610 -2.198 0.720 8 HG3 ARG 1 2HG ARG 1 9.164 -1.782 1.434 9 HD2 ARG 1 1HD ARG 1 7.994 -1.606 3.667 10 HD3 ARG 1 2HD ARG 1 6.555 -2.266 2.895 11 HE ARG 1 HE ARG 1 8.684 -3.996 2.327 12 HH11 ARG 1 1HH1 ARG 1 6.880 -2.798 5.027 13 HH12 ARG 1 2HH1 ARG 1 7.068 -4.240 5.970 14 HH21 ARG 1 1HH2 ARG 1 8.937 -5.889 3.559 15 HH22 ARG 1 2HH2 ARG 1 8.234 -5.988 5.137 16 HA PRO 2 HA PRO 2 4.111 1.189 4.778 17 HB2 PRO 2 1HB PRO 2 1.489 0.533 4.471 18 HB3 PRO 2 2HB PRO 2 2.180 1.998 3.738 19 HG2 PRO 2 1HG PRO 2 1.718 -0.688 2.493 20 HG3 PRO 2 2HG PRO 2 1.274 0.920 1.879 21 HD2 PRO 2 1HD PRO 2 3.508 -0.317 1.004 22 HD3 PRO 2 2HD PRO 2 3.483 1.446 1.252 23 H LYS 3 H LYS 3 3.435 -0.055 6.649 24 HA LYS 3 HA LYS 3 4.362 -2.704 6.673 25 HB2 LYS 3 1HB LYS 3 2.803 -0.974 8.547 26 HB3 LYS 3 2HB LYS 3 2.755 -2.712 8.843 27 HG2 LYS 3 1HG LYS 3 4.603 -1.561 10.069 28 HG3 LYS 3 2HG LYS 3 5.195 -2.789 8.950 29 HD2 LYS 3 1HD LYS 3 5.952 -1.186 7.387 30 HD3 LYS 3 2HD LYS 3 4.938 0.089 8.065 31 HE2 LYS 3 1HE LYS 3 7.328 0.383 8.672 32 HE3 LYS 3 2HE LYS 3 6.315 0.135 10.097 33 HZ1 LYS 3 3HZ LYS 3 8.522 -1.229 9.689 34 HZ2 LYS 3 1HZ LYS 3 7.453 -2.237 8.835 35 HZ3 LYS 3 2HZ LYS 3 7.178 -1.908 10.475 36 HA PRO 4 HA PRO 4 -0.164 -4.235 6.250 37 HB2 PRO 4 1HB PRO 4 -2.120 -2.435 5.597 38 HB3 PRO 4 2HB PRO 4 -1.678 -2.795 7.281 39 HG2 PRO 4 1HG PRO 4 -0.751 -0.543 5.536 40 HG3 PRO 4 2HG PRO 4 -1.366 -0.484 7.200 41 HD2 PRO 4 1HD PRO 4 1.270 -0.419 6.730 42 HD3 PRO 4 2HD PRO 4 0.616 -1.342 8.105 43 H GLN 5 H GLN 5 -0.193 -5.303 4.350 44 HA GLN 5 HA GLN 5 0.721 -4.093 1.930 45 HB2 GLN 5 1HB GLN 5 -0.654 -6.750 2.405 46 HB3 GLN 5 2HB GLN 5 0.137 -6.271 0.904 47 HG2 GLN 5 1HG GLN 5 1.516 -6.419 3.599 48 HG3 GLN 5 2HG GLN 5 1.602 -7.674 2.363 49 HE21 GLN 5 2HE2 GLN 5 3.435 -5.247 3.560 50 HE22 GLN 5 1HE2 GLN 5 4.244 -4.750 2.146 51 H GLN 6 H GLN 6 -0.486 -2.594 0.932 52 HA GLN 6 HA GLN 6 -2.974 -3.264 -0.256 53 HB2 GLN 6 1HB GLN 6 -4.444 -1.725 0.963 54 HB3 GLN 6 2HB GLN 6 -3.802 -2.952 2.051 55 HG2 GLN 6 1HG GLN 6 -2.012 -1.339 2.736 56 HG3 GLN 6 2HG GLN 6 -2.798 -0.110 1.748 57 HE21 GLN 6 2HE2 GLN 6 -3.079 1.069 3.888 58 HE22 GLN 6 1HE2 GLN 6 -4.399 0.642 4.876 59 H PHE 7 H PHE 7 -0.399 -2.115 -0.947 60 HA PHE 7 HA PHE 7 -0.882 0.700 -1.506 61 HB2 PHE 7 1HB PHE 7 1.344 0.609 -2.575 62 HB3 PHE 7 2HB PHE 7 1.378 -0.015 -0.928 63 HD1 PHE 7 HD1 PHE 7 1.419 -0.939 -4.512 64 HD2 PHE 7 HD2 PHE 7 1.799 -2.349 -0.473 65 HE1 PHE 7 HE1 PHE 7 2.305 -3.099 -5.350 66 HE2 PHE 7 HE2 PHE 7 2.685 -4.508 -1.310 67 HZ PHE 7 HZ PHE 7 2.940 -4.883 -3.748 68 H PHE 8 H PHE 8 -2.332 -1.793 -2.781 69 HA PHE 8 HA PHE 8 -1.767 -1.756 -5.546 70 HB2 PHE 8 1HB PHE 8 -4.290 -2.429 -4.024 71 HB3 PHE 8 2HB PHE 8 -4.130 -2.632 -5.769 72 HD1 PHE 8 HD1 PHE 8 -2.429 -4.197 -6.701 73 HD2 PHE 8 HD2 PHE 8 -3.219 -3.937 -2.487 74 HE1 PHE 8 HE1 PHE 8 -1.282 -6.368 -6.355 75 HE2 PHE 8 HE2 PHE 8 -2.074 -6.111 -2.140 76 HZ PHE 8 HZ PHE 8 -1.105 -7.326 -4.073 77 H GLY 9 H GLY 9 -4.079 0.094 -3.589 78 HA2 GLY 9 1HA GLY 9 -4.781 1.758 -5.918 79 HA3 GLY 9 2HA GLY 9 -5.627 1.719 -4.374 80 H LEU 10 H LEU 10 -2.141 2.012 -4.881 81 HA LEU 10 HA LEU 10 -1.775 4.037 -2.999 82 HB2 LEU 10 1HB LEU 10 0.402 4.467 -4.301 83 HB3 LEU 10 2HB LEU 10 0.162 2.858 -3.631 84 HG LEU 10 HG LEU 10 -0.675 2.081 -5.842 85 HD11 LEU 10 1HD1 LEU 10 -0.159 4.968 -6.539 86 HD12 LEU 10 2HD1 LEU 10 -1.541 3.952 -6.955 87 HD13 LEU 10 3HD1 LEU 10 -0.003 3.724 -7.780 88 HD21 LEU 10 3HD2 LEU 10 1.747 1.943 -5.157 89 HD22 LEU 10 1HD2 LEU 10 2.026 3.443 -6.041 90 HD23 LEU 10 2HD2 LEU 10 1.501 1.995 -6.901 91 H MET 11 H MET 11 -0.557 6.178 -3.822 92 HA MET 11 HA MET 11 -1.863 7.445 -6.082 93 HB2 MET 11 1HB MET 11 -3.559 7.632 -4.260 94 HB3 MET 11 2HB MET 11 -2.370 8.500 -3.288 95 HG2 MET 11 1HG MET 11 -2.199 10.232 -5.041 96 HG3 MET 11 2HG MET 11 -3.392 9.366 -6.010 97 HE1 MET 11 3HE MET 11 -6.709 10.079 -4.631 98 HE2 MET 11 1HE MET 11 -5.767 8.614 -4.901 99 HE3 MET 11 2HE MET 11 -5.690 9.947 -6.062 Start of MODEL 37 1 H1 ARG 1 1H ARG 1 9.346 -2.219 8.114 2 H2 ARG 1 2H ARG 1 8.082 -3.351 8.032 3 H3 ARG 1 3H ARG 1 7.741 -1.687 7.970 4 HA ARG 1 HA ARG 1 9.586 -2.395 5.948 5 HB2 ARG 1 1HB ARG 1 8.002 -3.777 4.598 6 HB3 ARG 1 2HB ARG 1 8.561 -4.597 6.051 7 HG2 ARG 1 1HG ARG 1 6.330 -4.997 6.419 8 HG3 ARG 1 2HG ARG 1 6.303 -3.342 7.019 9 HD2 ARG 1 1HD ARG 1 4.518 -3.513 5.436 10 HD3 ARG 1 2HD ARG 1 5.797 -2.617 4.627 11 HE ARG 1 HE ARG 1 6.297 -5.206 3.926 12 HH11 ARG 1 1HH1 ARG 1 3.537 -3.122 3.841 13 HH12 ARG 1 2HH1 ARG 1 2.832 -3.881 2.452 14 HH21 ARG 1 1HH2 ARG 1 5.378 -6.213 2.109 15 HH22 ARG 1 2HH2 ARG 1 3.872 -5.635 1.474 16 HA PRO 2 HA PRO 2 7.474 1.254 4.537 17 HB2 PRO 2 1HB PRO 2 8.041 1.203 1.862 18 HB3 PRO 2 2HB PRO 2 9.270 1.565 3.093 19 HG2 PRO 2 1HG PRO 2 8.687 -1.037 1.728 20 HG3 PRO 2 2HG PRO 2 10.251 -0.237 1.990 21 HD2 PRO 2 1HD PRO 2 9.436 -2.232 3.606 22 HD3 PRO 2 2HD PRO 2 10.335 -0.841 4.252 23 H LYS 3 H LYS 3 5.522 1.911 3.572 24 HA LYS 3 HA LYS 3 3.524 -0.052 3.243 25 HB2 LYS 3 1HB LYS 3 3.685 2.890 2.595 26 HB3 LYS 3 2HB LYS 3 2.256 1.950 2.166 27 HG2 LYS 3 1HG LYS 3 2.105 3.091 4.412 28 HG3 LYS 3 2HG LYS 3 1.872 1.344 4.474 29 HD2 LYS 3 1HD LYS 3 4.070 0.978 5.320 30 HD3 LYS 3 2HD LYS 3 4.579 2.619 4.917 31 HE2 LYS 3 1HE LYS 3 2.368 2.045 6.901 32 HE3 LYS 3 2HE LYS 3 4.058 2.207 7.378 33 HZ1 LYS 3 3HZ LYS 3 3.858 4.381 5.956 34 HZ2 LYS 3 1HZ LYS 3 3.370 4.351 7.584 35 HZ3 LYS 3 2HZ LYS 3 2.213 4.233 6.349 36 HA PRO 4 HA PRO 4 4.212 -1.296 -0.949 37 HB2 PRO 4 1HB PRO 4 1.708 -1.977 -1.773 38 HB3 PRO 4 2HB PRO 4 2.588 -2.921 -0.549 39 HG2 PRO 4 1HG PRO 4 0.536 -0.774 -0.148 40 HG3 PRO 4 2HG PRO 4 0.611 -2.395 0.579 41 HD2 PRO 4 1HD PRO 4 1.492 -0.247 1.944 42 HD3 PRO 4 2HD PRO 4 2.344 -1.805 2.054 43 H GLN 5 H GLN 5 3.914 -0.629 -3.164 44 HA GLN 5 HA GLN 5 3.499 2.155 -3.480 45 HB2 GLN 5 1HB GLN 5 3.654 1.657 -5.926 46 HB3 GLN 5 2HB GLN 5 4.989 0.986 -4.990 47 HG2 GLN 5 1HG GLN 5 3.838 -1.202 -4.928 48 HG3 GLN 5 2HG GLN 5 2.518 -0.529 -5.884 49 HE21 GLN 5 2HE2 GLN 5 4.345 1.116 -7.579 50 HE22 GLN 5 1HE2 GLN 5 5.132 0.014 -8.610 51 H GLN 6 H GLN 6 1.461 -0.660 -3.941 52 HA GLN 6 HA GLN 6 -0.684 0.885 -5.162 53 HB2 GLN 6 1HB GLN 6 -0.120 -1.529 -5.735 54 HB3 GLN 6 2HB GLN 6 -0.792 -1.964 -4.164 55 HG2 GLN 6 1HG GLN 6 -2.949 -1.014 -4.766 56 HG3 GLN 6 2HG GLN 6 -2.294 -0.412 -6.288 57 HE21 GLN 6 2HE2 GLN 6 -4.515 -2.232 -6.239 58 HE22 GLN 6 1HE2 GLN 6 -3.998 -3.713 -6.900 59 H PHE 7 H PHE 7 -0.292 2.179 -2.912 60 HA PHE 7 HA PHE 7 -1.518 1.200 -0.568 61 HB2 PHE 7 1HB PHE 7 -0.071 3.195 -0.587 62 HB3 PHE 7 2HB PHE 7 -1.284 4.064 -1.527 63 HD1 PHE 7 HD1 PHE 7 -0.690 2.327 1.720 64 HD2 PHE 7 HD2 PHE 7 -3.168 5.065 -0.476 65 HE1 PHE 7 HE1 PHE 7 -1.885 2.924 3.810 66 HE2 PHE 7 HE2 PHE 7 -4.361 5.662 1.614 67 HZ PHE 7 HZ PHE 7 -3.720 4.591 3.757 68 H PHE 8 H PHE 8 -2.801 3.094 -3.276 69 HA PHE 8 HA PHE 8 -5.409 3.409 -2.244 70 HB2 PHE 8 1HB PHE 8 -4.492 3.273 -5.127 71 HB3 PHE 8 2HB PHE 8 -6.054 3.878 -4.577 72 HD1 PHE 8 HD1 PHE 8 -6.193 5.940 -3.198 73 HD2 PHE 8 HD2 PHE 8 -2.483 4.588 -4.888 74 HE1 PHE 8 HE1 PHE 8 -5.196 8.174 -2.795 75 HE2 PHE 8 HE2 PHE 8 -1.485 6.823 -4.487 76 HZ PHE 8 HZ PHE 8 -2.842 8.615 -3.439 77 H GLY 9 H GLY 9 -6.559 1.716 -1.571 78 HA2 GLY 9 1HA GLY 9 -8.123 -0.004 -2.120 79 HA3 GLY 9 2HA GLY 9 -7.110 -0.467 -3.483 80 H LEU 10 H LEU 10 -5.187 0.162 -0.814 81 HA LEU 10 HA LEU 10 -4.311 -2.504 -0.543 82 HB2 LEU 10 1HB LEU 10 -2.890 -0.608 0.059 83 HB3 LEU 10 2HB LEU 10 -4.008 -0.147 1.339 84 HG LEU 10 HG LEU 10 -3.558 -2.263 2.518 85 HD11 LEU 10 1HD1 LEU 10 -3.086 -3.871 0.869 86 HD12 LEU 10 2HD1 LEU 10 -1.499 -3.576 1.572 87 HD13 LEU 10 3HD1 LEU 10 -1.933 -2.823 0.038 88 HD21 LEU 10 3HD2 LEU 10 -1.014 -0.837 1.681 89 HD22 LEU 10 1HD2 LEU 10 -1.227 -1.803 3.141 90 HD23 LEU 10 2HD2 LEU 10 -2.119 -0.295 2.944 91 H MET 11 H MET 11 -6.533 -0.532 1.391 92 HA MET 11 HA MET 11 -7.012 -2.535 3.375 93 HB2 MET 11 1HB MET 11 -8.555 -0.054 2.585 94 HB3 MET 11 2HB MET 11 -8.948 -1.060 3.980 95 HG2 MET 11 1HG MET 11 -6.656 -0.682 4.867 96 HG3 MET 11 2HG MET 11 -6.321 0.381 3.502 97 HE1 MET 11 3HE MET 11 -8.177 3.442 3.855 98 HE2 MET 11 1HE MET 11 -9.312 2.206 3.321 99 HE3 MET 11 2HE MET 11 -7.628 2.158 2.782 Start of MODEL 38 1 H1 ARG 1 1H ARG 1 7.924 1.401 9.036 2 H2 ARG 1 2H ARG 1 7.484 1.971 7.497 3 H3 ARG 1 3H ARG 1 9.034 1.329 7.757 4 HA ARG 1 HA ARG 1 8.331 -0.816 7.784 5 HB2 ARG 1 1HB ARG 1 5.689 -1.171 8.057 6 HB3 ARG 1 2HB ARG 1 6.729 -0.965 9.462 7 HG2 ARG 1 1HG ARG 1 4.734 0.467 9.620 8 HG3 ARG 1 2HG ARG 1 6.194 1.446 9.517 9 HD2 ARG 1 1HD ARG 1 5.712 2.166 7.352 10 HD3 ARG 1 2HD ARG 1 4.750 0.738 6.976 11 HE ARG 1 HE ARG 1 3.470 2.212 9.023 12 HH11 ARG 1 1HH1 ARG 1 4.287 2.352 5.663 13 HH12 ARG 1 2HH1 ARG 1 2.930 3.338 5.234 14 HH21 ARG 1 1HH2 ARG 1 1.692 3.506 8.467 15 HH22 ARG 1 2HH2 ARG 1 1.460 3.994 6.823 16 HA PRO 2 HA PRO 2 7.299 -0.656 3.494 17 HB2 PRO 2 1HB PRO 2 6.424 -3.206 3.004 18 HB3 PRO 2 2HB PRO 2 8.126 -2.823 3.332 19 HG2 PRO 2 1HG PRO 2 6.026 -3.836 5.214 20 HG3 PRO 2 2HG PRO 2 7.697 -4.398 4.990 21 HD2 PRO 2 1HD PRO 2 7.054 -2.742 7.020 22 HD3 PRO 2 2HD PRO 2 8.610 -2.592 6.176 23 H LYS 3 H LYS 3 5.545 -0.363 2.070 24 HA LYS 3 HA LYS 3 3.068 0.317 3.244 25 HB2 LYS 3 1HB LYS 3 4.027 -0.027 0.410 26 HB3 LYS 3 2HB LYS 3 2.320 0.270 0.735 27 HG2 LYS 3 1HG LYS 3 3.597 2.373 0.311 28 HG3 LYS 3 2HG LYS 3 2.862 2.336 1.914 29 HD2 LYS 3 1HD LYS 3 4.944 1.818 2.966 30 HD3 LYS 3 2HD LYS 3 5.711 1.447 1.420 31 HE2 LYS 3 1HE LYS 3 5.471 3.805 0.730 32 HE3 LYS 3 2HE LYS 3 4.709 4.179 2.276 33 HZ1 LYS 3 3HZ LYS 3 6.690 3.641 3.428 34 HZ2 LYS 3 1HZ LYS 3 7.139 4.665 2.147 35 HZ3 LYS 3 2HZ LYS 3 7.418 2.996 2.033 36 HA PRO 4 HA PRO 4 1.070 -3.623 3.423 37 HB2 PRO 4 1HB PRO 4 -1.556 -2.952 3.066 38 HB3 PRO 4 2HB PRO 4 -0.658 -2.535 4.541 39 HG2 PRO 4 1HG PRO 4 -1.199 -0.845 2.129 40 HG3 PRO 4 2HG PRO 4 -1.404 -0.439 3.848 41 HD2 PRO 4 1HD PRO 4 0.782 0.364 2.486 42 HD3 PRO 4 2HD PRO 4 0.901 -0.147 4.188 43 H GLN 5 H GLN 5 -0.538 -5.037 2.146 44 HA GLN 5 HA GLN 5 0.360 -5.255 -0.526 45 HB2 GLN 5 1HB GLN 5 -1.971 -6.544 0.905 46 HB3 GLN 5 2HB GLN 5 -1.455 -6.980 -0.722 47 HG2 GLN 5 1HG GLN 5 0.785 -7.555 0.132 48 HG3 GLN 5 2HG GLN 5 0.278 -7.112 1.761 49 HE21 GLN 5 2HE2 GLN 5 0.048 -9.060 2.885 50 HE22 GLN 5 1HE2 GLN 5 -0.808 -10.413 2.305 51 H GLN 6 H GLN 6 -2.398 -3.694 0.944 52 HA GLN 6 HA GLN 6 -3.925 -3.349 -1.440 53 HB2 GLN 6 1HB GLN 6 -3.941 -1.923 1.222 54 HB3 GLN 6 2HB GLN 6 -5.078 -1.556 -0.077 55 HG2 GLN 6 1HG GLN 6 -5.843 -3.896 -0.082 56 HG3 GLN 6 2HG GLN 6 -4.691 -4.283 1.196 57 HE21 GLN 6 2HE2 GLN 6 -5.284 -1.466 2.372 58 HE22 GLN 6 1HE2 GLN 6 -6.752 -1.693 3.205 59 H PHE 7 H PHE 7 -1.130 -2.614 -1.776 60 HA PHE 7 HA PHE 7 -0.709 0.166 -1.757 61 HB2 PHE 7 1HB PHE 7 1.078 -1.534 -2.088 62 HB3 PHE 7 2HB PHE 7 0.431 -1.859 -3.696 63 HD1 PHE 7 HD1 PHE 7 2.030 0.707 -1.550 64 HD2 PHE 7 HD2 PHE 7 0.784 -0.336 -5.524 65 HE1 PHE 7 HE1 PHE 7 3.306 2.631 -2.454 66 HE2 PHE 7 HE2 PHE 7 2.059 1.587 -6.431 67 HZ PHE 7 HZ PHE 7 3.322 3.072 -4.894 68 H PHE 8 H PHE 8 -1.989 -1.977 -4.281 69 HA PHE 8 HA PHE 8 -2.255 -0.056 -6.307 70 HB2 PHE 8 1HB PHE 8 -2.496 -2.435 -6.760 71 HB3 PHE 8 2HB PHE 8 -3.930 -2.514 -5.737 72 HD1 PHE 8 HD1 PHE 8 -2.562 -0.704 -8.721 73 HD2 PHE 8 HD2 PHE 8 -6.052 -2.174 -6.693 74 HE1 PHE 8 HE1 PHE 8 -3.964 -0.042 -10.655 75 HE2 PHE 8 HE2 PHE 8 -7.455 -1.511 -8.627 76 HZ PHE 8 HZ PHE 8 -6.412 -0.446 -10.608 77 H GLY 9 H GLY 9 -3.172 1.861 -5.887 78 HA2 GLY 9 1HA GLY 9 -5.221 3.122 -5.978 79 HA3 GLY 9 2HA GLY 9 -5.991 1.893 -4.982 80 H LEU 10 H LEU 10 -3.211 2.023 -3.476 81 HA LEU 10 HA LEU 10 -4.160 3.663 -1.345 82 HB2 LEU 10 1HB LEU 10 -2.735 1.738 -0.895 83 HB3 LEU 10 2HB LEU 10 -1.434 2.442 -1.850 84 HG LEU 10 HG LEU 10 -1.222 4.294 -0.265 85 HD11 LEU 10 1HD1 LEU 10 -3.380 4.727 0.562 86 HD12 LEU 10 2HD1 LEU 10 -2.589 3.984 1.948 87 HD13 LEU 10 3HD1 LEU 10 -3.682 3.033 0.943 88 HD21 LEU 10 3HD2 LEU 10 -0.416 3.022 1.672 89 HD22 LEU 10 1HD2 LEU 10 -0.012 2.169 0.180 90 HD23 LEU 10 2HD2 LEU 10 -1.366 1.623 1.167 91 H MET 11 H MET 11 -3.772 5.752 -0.877 92 HA MET 11 HA MET 11 -1.611 7.205 -2.225 93 HB2 MET 11 1HB MET 11 -3.318 9.052 -2.766 94 HB3 MET 11 2HB MET 11 -3.317 7.626 -3.805 95 HG2 MET 11 1HG MET 11 -5.204 6.678 -2.607 96 HG3 MET 11 2HG MET 11 -5.151 7.983 -1.421 97 HE1 MET 11 3HE MET 11 -5.591 6.835 -4.904 98 HE2 MET 11 1HE MET 11 -4.793 8.285 -5.504 99 HE3 MET 11 2HE MET 11 -6.528 8.054 -5.762 Start of MODEL 39 1 H1 ARG 1 1H ARG 1 8.694 -1.170 8.326 2 H2 ARG 1 2H ARG 1 7.579 -1.397 9.586 3 H3 ARG 1 3H ARG 1 8.722 -0.146 9.676 4 HA ARG 1 HA ARG 1 6.188 0.149 8.837 5 HB2 ARG 1 1HB ARG 1 8.223 1.779 9.403 6 HB3 ARG 1 2HB ARG 1 8.334 1.895 7.649 7 HG2 ARG 1 1HG ARG 1 5.767 2.381 9.197 8 HG3 ARG 1 2HG ARG 1 6.882 3.659 8.732 9 HD2 ARG 1 1HD ARG 1 6.644 2.883 6.340 10 HD3 ARG 1 2HD ARG 1 5.355 1.810 6.881 11 HE ARG 1 HE ARG 1 5.188 4.674 6.554 12 HH11 ARG 1 1HH1 ARG 1 3.993 1.887 8.222 13 HH12 ARG 1 2HH1 ARG 1 2.444 2.582 8.560 14 HH21 ARG 1 1HH2 ARG 1 3.158 5.594 6.995 15 HH22 ARG 1 2HH2 ARG 1 1.971 4.680 7.864 16 HA PRO 2 HA PRO 2 7.445 -1.766 4.685 17 HB2 PRO 2 1HB PRO 2 5.656 -3.850 4.718 18 HB3 PRO 2 2HB PRO 2 7.292 -3.968 5.403 19 HG2 PRO 2 1HG PRO 2 4.698 -3.425 6.798 20 HG3 PRO 2 2HG PRO 2 6.007 -4.533 7.256 21 HD2 PRO 2 1HD PRO 2 5.763 -2.103 8.412 22 HD3 PRO 2 2HD PRO 2 7.363 -2.808 8.079 23 H LYS 3 H LYS 3 6.297 -1.333 2.788 24 HA LYS 3 HA LYS 3 4.174 0.495 2.901 25 HB2 LYS 3 1HB LYS 3 5.301 -1.248 0.711 26 HB3 LYS 3 2HB LYS 3 3.866 -0.266 0.415 27 HG2 LYS 3 1HG LYS 3 5.939 0.931 -0.230 28 HG3 LYS 3 2HG LYS 3 5.085 1.760 1.072 29 HD2 LYS 3 1HD LYS 3 6.614 0.957 2.720 30 HD3 LYS 3 2HD LYS 3 7.315 -0.214 1.603 31 HE2 LYS 3 1HE LYS 3 8.347 1.511 0.299 32 HE3 LYS 3 2HE LYS 3 7.434 2.771 1.131 33 HZ1 LYS 3 3HZ LYS 3 9.746 2.543 1.923 34 HZ2 LYS 3 1HZ LYS 3 9.385 0.972 2.458 35 HZ3 LYS 3 2HZ LYS 3 8.596 2.304 3.150 36 HA PRO 4 HA PRO 4 0.696 -2.132 3.656 37 HB2 PRO 4 1HB PRO 4 -1.320 -0.800 2.388 38 HB3 PRO 4 2HB PRO 4 -0.540 -0.165 3.856 39 HG2 PRO 4 1HG PRO 4 0.031 0.495 0.990 40 HG3 PRO 4 2HG PRO 4 -0.241 1.598 2.357 41 HD2 PRO 4 1HD PRO 4 2.259 1.018 1.537 42 HD3 PRO 4 2HD PRO 4 1.891 1.204 3.268 43 H GLN 5 H GLN 5 -0.623 -3.736 2.686 44 HA GLN 5 HA GLN 5 0.348 -4.798 0.243 45 HB2 GLN 5 1HB GLN 5 -1.425 -6.475 0.501 46 HB3 GLN 5 2HB GLN 5 -0.598 -6.208 2.035 47 HG2 GLN 5 1HG GLN 5 -2.406 -4.608 2.682 48 HG3 GLN 5 2HG GLN 5 -3.257 -5.018 1.194 49 HE21 GLN 5 2HE2 GLN 5 -2.612 -7.867 1.213 50 HE22 GLN 5 1HE2 GLN 5 -3.480 -8.562 2.504 51 H GLN 6 H GLN 6 -2.365 -2.755 1.085 52 HA GLN 6 HA GLN 6 -3.806 -3.022 -1.353 53 HB2 GLN 6 1HB GLN 6 -3.751 -0.790 0.692 54 HB3 GLN 6 2HB GLN 6 -4.914 -0.908 -0.632 55 HG2 GLN 6 1HG GLN 6 -5.657 -3.105 0.228 56 HG3 GLN 6 2HG GLN 6 -4.513 -2.961 1.562 57 HE21 GLN 6 2HE2 GLN 6 -5.763 -2.520 3.394 58 HE22 GLN 6 1HE2 GLN 6 -6.972 -1.322 3.469 59 H PHE 7 H PHE 7 -1.699 -2.919 -2.668 60 HA PHE 7 HA PHE 7 -0.330 -0.479 -3.049 61 HB2 PHE 7 1HB PHE 7 -0.781 -2.805 -4.931 62 HB3 PHE 7 2HB PHE 7 0.327 -1.473 -5.254 63 HD1 PHE 7 HD1 PHE 7 2.232 -1.031 -3.642 64 HD2 PHE 7 HD2 PHE 7 -0.172 -4.586 -3.471 65 HE1 PHE 7 HE1 PHE 7 3.972 -2.141 -2.269 66 HE2 PHE 7 HE2 PHE 7 1.570 -5.695 -2.095 67 HZ PHE 7 HZ PHE 7 3.641 -4.473 -1.496 68 H PHE 8 H PHE 8 -3.124 -1.895 -4.722 69 HA PHE 8 HA PHE 8 -3.465 0.153 -6.629 70 HB2 PHE 8 1HB PHE 8 -4.546 -2.080 -6.755 71 HB3 PHE 8 2HB PHE 8 -5.589 -1.624 -5.408 72 HD1 PHE 8 HD1 PHE 8 -4.562 -0.575 -8.848 73 HD2 PHE 8 HD2 PHE 8 -7.578 -0.405 -5.794 74 HE1 PHE 8 HE1 PHE 8 -6.102 0.551 -10.431 75 HE2 PHE 8 HE2 PHE 8 -9.117 0.722 -7.376 76 HZ PHE 8 HZ PHE 8 -8.380 1.202 -9.695 77 H GLY 9 H GLY 9 -4.839 -0.312 -3.398 78 HA2 GLY 9 1HA GLY 9 -6.574 1.901 -3.391 79 HA3 GLY 9 2HA GLY 9 -5.905 1.128 -1.960 80 H LEU 10 H LEU 10 -3.117 1.657 -2.868 81 HA LEU 10 HA LEU 10 -2.748 4.134 -1.547 82 HB2 LEU 10 1HB LEU 10 -1.009 2.399 -1.589 83 HB3 LEU 10 2HB LEU 10 -0.844 2.591 -3.329 84 HG LEU 10 HG LEU 10 -0.099 4.917 -3.029 85 HD11 LEU 10 1HD1 LEU 10 0.499 5.501 -0.533 86 HD12 LEU 10 2HD1 LEU 10 -0.753 4.321 -0.146 87 HD13 LEU 10 3HD1 LEU 10 -1.148 5.749 -1.105 88 HD21 LEU 10 3HD2 LEU 10 1.407 3.018 -1.202 89 HD22 LEU 10 1HD2 LEU 10 2.070 4.431 -2.025 90 HD23 LEU 10 2HD2 LEU 10 1.540 3.033 -2.960 91 H MET 11 H MET 11 -2.606 6.181 -2.285 92 HA MET 11 HA MET 11 -3.456 6.732 -4.988 93 HB2 MET 11 1HB MET 11 -2.617 8.537 -2.708 94 HB3 MET 11 2HB MET 11 -3.217 9.116 -4.261 95 HG2 MET 11 1HG MET 11 -5.320 7.889 -3.929 96 HG3 MET 11 2HG MET 11 -4.728 7.276 -2.384 97 HE1 MET 11 3HE MET 11 -6.611 7.957 -1.150 98 HE2 MET 11 1HE MET 11 -7.529 8.811 -2.389 99 HE3 MET 11 2HE MET 11 -7.199 9.587 -0.834 Start of MODEL 40 1 H1 ARG 1 1H ARG 1 7.777 1.474 9.907 2 H2 ARG 1 2H ARG 1 7.491 2.007 8.319 3 H3 ARG 1 3H ARG 1 8.829 1.018 8.658 4 HA ARG 1 HA ARG 1 7.474 -0.838 9.129 5 HB2 ARG 1 1HB ARG 1 4.884 -0.390 8.662 6 HB3 ARG 1 2HB ARG 1 5.580 -0.091 10.252 7 HG2 ARG 1 1HG ARG 1 4.189 1.804 9.557 8 HG3 ARG 1 2HG ARG 1 5.873 2.301 9.670 9 HD2 ARG 1 1HD ARG 1 6.092 2.529 7.365 10 HD3 ARG 1 2HD ARG 1 4.864 1.315 7.017 11 HE ARG 1 HE ARG 1 3.588 3.478 8.259 12 HH11 ARG 1 1HH1 ARG 1 5.359 2.729 5.385 13 HH12 ARG 1 2HH1 ARG 1 4.551 3.913 4.413 14 HH21 ARG 1 1HH2 ARG 1 2.518 5.026 6.990 15 HH22 ARG 1 2HH2 ARG 1 2.939 5.213 5.320 16 HA PRO 2 HA PRO 2 7.567 -1.498 4.759 17 HB2 PRO 2 1HB PRO 2 6.052 -3.764 4.481 18 HB3 PRO 2 2HB PRO 2 7.669 -3.772 5.216 19 HG2 PRO 2 1HG PRO 2 4.993 -3.706 6.558 20 HG3 PRO 2 2HG PRO 2 6.410 -4.709 6.930 21 HD2 PRO 2 1HD PRO 2 5.860 -2.482 8.360 22 HD3 PRO 2 2HD PRO 2 7.534 -2.963 8.009 23 H LYS 3 H LYS 3 6.355 -1.170 2.841 24 HA LYS 3 HA LYS 3 4.060 0.455 3.093 25 HB2 LYS 3 1HB LYS 3 5.381 -0.935 0.765 26 HB3 LYS 3 2HB LYS 3 3.873 -0.044 0.549 27 HG2 LYS 3 1HG LYS 3 5.942 1.324 0.103 28 HG3 LYS 3 2HG LYS 3 4.891 2.001 1.347 29 HD2 LYS 3 1HD LYS 3 6.317 1.263 3.106 30 HD3 LYS 3 2HD LYS 3 7.216 0.192 2.029 31 HE2 LYS 3 1HE LYS 3 8.307 2.456 2.663 32 HE3 LYS 3 2HE LYS 3 8.314 1.989 0.962 33 HZ1 LYS 3 3HZ LYS 3 7.599 4.260 1.182 34 HZ2 LYS 3 1HZ LYS 3 6.379 3.818 2.278 35 HZ3 LYS 3 2HZ LYS 3 6.286 3.313 0.662 36 HA PRO 4 HA PRO 4 0.899 -2.626 3.508 37 HB2 PRO 4 1HB PRO 4 -1.265 -1.347 2.456 38 HB3 PRO 4 2HB PRO 4 -0.525 -0.848 3.995 39 HG2 PRO 4 1HG PRO 4 -0.080 0.272 1.253 40 HG3 PRO 4 2HG PRO 4 -0.440 1.133 2.764 41 HD2 PRO 4 1HD PRO 4 2.090 0.939 1.857 42 HD3 PRO 4 2HD PRO 4 1.738 0.845 3.598 43 H GLN 5 H GLN 5 -0.189 -4.238 2.332 44 HA GLN 5 HA GLN 5 0.798 -4.765 -0.280 45 HB2 GLN 5 1HB GLN 5 -1.436 -6.061 1.300 46 HB3 GLN 5 2HB GLN 5 -0.802 -6.685 -0.221 47 HG2 GLN 5 1HG GLN 5 0.875 -6.205 2.257 48 HG3 GLN 5 2HG GLN 5 0.219 -7.772 1.791 49 HE21 GLN 5 2HE2 GLN 5 3.068 -6.209 1.740 50 HE22 GLN 5 1HE2 GLN 5 3.719 -6.788 0.277 51 H GLN 6 H GLN 6 -2.114 -3.291 0.965 52 HA GLN 6 HA GLN 6 -3.743 -3.473 -1.321 53 HB2 GLN 6 1HB GLN 6 -3.630 -1.389 0.868 54 HB3 GLN 6 2HB GLN 6 -4.901 -1.473 -0.353 55 HG2 GLN 6 1HG GLN 6 -5.478 -3.745 0.374 56 HG3 GLN 6 2HG GLN 6 -4.178 -3.706 1.565 57 HE21 GLN 6 2HE2 GLN 6 -6.384 -4.155 2.884 58 HE22 GLN 6 1HE2 GLN 6 -7.101 -2.756 3.539 59 H PHE 7 H PHE 7 -1.892 -3.126 -2.895 60 HA PHE 7 HA PHE 7 -0.771 -0.551 -3.282 61 HB2 PHE 7 1HB PHE 7 -1.214 -2.842 -5.211 62 HB3 PHE 7 2HB PHE 7 -0.281 -1.394 -5.592 63 HD1 PHE 7 HD1 PHE 7 1.704 -0.792 -4.097 64 HD2 PHE 7 HD2 PHE 7 -0.229 -4.628 -4.001 65 HE1 PHE 7 HE1 PHE 7 3.696 -1.767 -2.985 66 HE2 PHE 7 HE2 PHE 7 1.763 -5.603 -2.889 67 HZ PHE 7 HZ PHE 7 3.724 -4.170 -2.380 68 H PHE 8 H PHE 8 -3.658 -2.131 -4.576 69 HA PHE 8 HA PHE 8 -4.359 -0.042 -6.372 70 HB2 PHE 8 1HB PHE 8 -6.044 -2.183 -5.050 71 HB3 PHE 8 2HB PHE 8 -6.613 -1.122 -6.336 72 HD1 PHE 8 HD1 PHE 8 -5.654 -1.262 -8.610 73 HD2 PHE 8 HD2 PHE 8 -4.472 -3.969 -5.492 74 HE1 PHE 8 HE1 PHE 8 -4.638 -2.766 -10.300 75 HE2 PHE 8 HE2 PHE 8 -3.457 -5.475 -7.183 76 HZ PHE 8 HZ PHE 8 -3.540 -4.871 -9.588 77 H GLY 9 H GLY 9 -4.587 1.977 -5.615 78 HA2 GLY 9 1HA GLY 9 -6.036 3.640 -4.716 79 HA3 GLY 9 2HA GLY 9 -6.630 2.469 -3.545 80 H LEU 10 H LEU 10 -3.289 2.252 -3.834 81 HA LEU 10 HA LEU 10 -2.803 3.103 -1.189 82 HB2 LEU 10 1HB LEU 10 -1.340 1.507 -2.318 83 HB3 LEU 10 2HB LEU 10 -0.883 2.726 -3.504 84 HG LEU 10 HG LEU 10 0.173 4.082 -1.762 85 HD11 LEU 10 1HD1 LEU 10 -1.060 3.776 0.207 86 HD12 LEU 10 2HD1 LEU 10 0.400 2.850 0.554 87 HD13 LEU 10 3HD1 LEU 10 -1.071 2.019 0.049 88 HD21 LEU 10 3HD2 LEU 10 2.022 2.588 -1.221 89 HD22 LEU 10 1HD2 LEU 10 1.453 2.231 -2.851 90 HD23 LEU 10 2HD2 LEU 10 1.007 1.175 -1.508 91 H MET 11 H MET 11 -2.322 4.706 -4.317 92 HA MET 11 HA MET 11 -1.728 6.876 -4.841 93 HB2 MET 11 1HB MET 11 -3.622 7.273 -2.514 94 HB3 MET 11 2HB MET 11 -3.082 8.571 -3.579 95 HG2 MET 11 1HG MET 11 -3.982 7.325 -5.526 96 HG3 MET 11 2HG MET 11 -4.570 6.073 -4.438 97 HE1 MET 11 3HE MET 11 -6.135 6.241 -2.731 98 HE2 MET 11 1HE MET 11 -7.420 7.430 -2.549 99 HE3 MET 11 2HE MET 11 -5.820 7.740 -1.861