USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 MET CE :methyl 179:sc= -33.4! (180deg=-33.7!) USER MOD Single : A 24 THR OG1 : rot 87:sc= -19.5! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc=-0.00505 (180deg=-0.134) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 88:sc= 1.15 USER MOD Single : A 56 MET CE :methyl -172:sc= 0 (180deg=-0.139) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0648 USER MOD Single : A 60 MET CE :methyl -178:sc= 0 (180deg=-0.0038) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -6.474 -21.402 3.596 1.00 0.00 N ATOM 46 CA PRO A 8 -7.015 -20.063 3.761 1.00 0.00 C ATOM 47 C PRO A 8 -5.915 -19.072 4.150 1.00 0.00 C ATOM 48 O PRO A 8 -6.143 -17.864 4.169 1.00 0.00 O ATOM 49 CB PRO A 8 -8.093 -20.201 4.821 1.00 0.00 C ATOM 50 CG PRO A 8 -7.725 -21.433 5.632 1.00 0.00 C ATOM 51 CD PRO A 8 -6.778 -22.278 4.794 1.00 0.00 C ATOM 0 HA PRO A 8 -7.434 -19.662 2.838 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.134 -19.315 5.454 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.077 -20.313 4.365 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.251 -21.145 6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.619 -22.002 5.888 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.872 -22.529 5.346 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.240 -23.219 4.495 1.00 0.00 H new ATOM 52 N GLU A 9 -4.749 -19.621 4.452 1.00 0.00 N ATOM 53 CA GLU A 9 -3.613 -18.802 4.840 1.00 0.00 C ATOM 54 C GLU A 9 -3.110 -17.990 3.646 1.00 0.00 C ATOM 55 O GLU A 9 -2.761 -16.819 3.789 1.00 0.00 O ATOM 56 CB GLU A 9 -2.493 -19.660 5.432 1.00 0.00 C ATOM 57 CG GLU A 9 -2.923 -20.285 6.760 1.00 0.00 C ATOM 58 CD GLU A 9 -3.066 -19.218 7.848 1.00 0.00 C ATOM 59 OE1 GLU A 9 -2.055 -18.672 8.317 1.00 0.00 O ATOM 60 OE2 GLU A 9 -4.191 -18.898 8.260 1.00 0.00 O ATOM 0 H GLU A 9 -4.565 -20.624 4.436 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.940 -18.107 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.221 -20.446 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.604 -19.048 5.585 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.871 -20.806 6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.190 -21.029 7.070 1.00 0.00 H new ATOM 61 N TRP A 10 -3.090 -18.644 2.494 1.00 0.00 N ATOM 62 CA TRP A 10 -2.636 -17.998 1.274 1.00 0.00 C ATOM 63 C TRP A 10 -3.702 -16.984 0.851 1.00 0.00 C ATOM 64 O TRP A 10 -3.381 -15.941 0.284 1.00 0.00 O ATOM 65 CB TRP A 10 -2.328 -19.030 0.188 1.00 0.00 C ATOM 66 CG TRP A 10 -1.790 -18.426 -1.111 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.511 -18.240 -1.467 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.527 -17.931 -2.220 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.413 -17.666 -2.717 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.706 -17.473 -3.189 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.926 -17.879 -2.387 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.137 -16.925 -4.403 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.357 -17.331 -3.602 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.512 -16.859 -4.599 1.00 0.00 C ATOM 0 H TRP A 10 -3.381 -19.615 2.380 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.699 -17.468 1.444 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.599 -19.742 0.575 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.236 -19.591 -0.033 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.336 -18.506 -0.852 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.450 -17.427 -3.206 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.614 -18.235 -1.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.439 -16.572 -5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.421 -17.271 -3.776 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.917 -16.447 -5.512 1.00 0.00 H new ATOM 75 N ILE A 11 -4.947 -17.327 1.145 1.00 0.00 N ATOM 76 CA ILE A 11 -6.061 -16.459 0.801 1.00 0.00 C ATOM 77 C ILE A 11 -6.009 -15.200 1.669 1.00 0.00 C ATOM 78 O ILE A 11 -6.328 -14.108 1.205 1.00 0.00 O ATOM 79 CB ILE A 11 -7.384 -17.222 0.904 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.411 -18.406 -0.063 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.575 -16.283 0.695 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.758 -17.950 -1.481 1.00 0.00 C ATOM 0 H ILE A 11 -5.209 -18.192 1.617 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.985 -16.134 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.467 -17.629 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.440 -18.901 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.142 -19.140 0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.503 -16.849 0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.561 -15.503 1.456 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.510 -15.827 -0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.770 -18.812 -2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.740 -17.477 -1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.011 -17.235 -1.826 1.00 0.00 H new ATOM 83 N TRP A 12 -5.603 -15.397 2.917 1.00 0.00 N ATOM 84 CA TRP A 12 -5.506 -14.291 3.854 1.00 0.00 C ATOM 85 C TRP A 12 -4.343 -13.399 3.412 1.00 0.00 C ATOM 86 O TRP A 12 -4.406 -12.179 3.551 1.00 0.00 O ATOM 87 CB TRP A 12 -5.356 -14.800 5.288 1.00 0.00 C ATOM 88 CG TRP A 12 -5.172 -13.693 6.327 1.00 0.00 C ATOM 89 CD1 TRP A 12 -4.056 -13.361 6.991 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.143 -12.775 6.812 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.276 -12.303 7.850 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.611 -11.936 7.728 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.502 -12.667 6.453 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.318 -10.924 8.385 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.209 -11.653 7.111 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.661 -10.791 8.052 1.00 0.00 C ATOM 0 H TRP A 12 -5.338 -16.305 3.299 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.421 -13.699 3.849 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.238 -15.385 5.549 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.501 -15.474 5.335 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.105 -13.858 6.869 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.585 -11.870 8.462 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.963 -13.318 5.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.846 -10.280 9.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.255 -11.533 6.870 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.269 -10.029 8.518 1.00 0.00 H new ATOM 97 N LEU A 13 -3.311 -14.043 2.889 1.00 0.00 N ATOM 98 CA LEU A 13 -2.136 -13.324 2.427 1.00 0.00 C ATOM 99 C LEU A 13 -2.512 -12.465 1.218 1.00 0.00 C ATOM 100 O LEU A 13 -2.164 -11.286 1.155 1.00 0.00 O ATOM 101 CB LEU A 13 -0.985 -14.294 2.156 1.00 0.00 C ATOM 102 CG LEU A 13 0.354 -13.656 2.533 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.488 -14.681 2.467 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.640 -12.428 1.665 1.00 0.00 C ATOM 0 H LEU A 13 -3.264 -15.055 2.775 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.776 -12.647 3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.132 -15.210 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.978 -14.573 1.102 1.00 0.00 H new ATOM 0 HG LEU A 13 0.290 -13.313 3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.428 -14.201 2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.282 -15.496 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.563 -15.076 1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.597 -11.994 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.677 -12.724 0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.150 -11.691 1.806 1.00 0.00 H new ATOM 105 N ALA A 14 -3.220 -13.088 0.286 1.00 0.00 N ATOM 106 CA ALA A 14 -3.649 -12.396 -0.917 1.00 0.00 C ATOM 107 C ALA A 14 -4.570 -11.237 -0.533 1.00 0.00 C ATOM 108 O ALA A 14 -4.503 -10.163 -1.128 1.00 0.00 O ATOM 109 CB ALA A 14 -4.324 -13.388 -1.865 1.00 0.00 C ATOM 0 H ALA A 14 -3.507 -14.065 0.341 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.792 -11.975 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.646 -12.868 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.618 -14.174 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.190 -13.830 -1.373 1.00 0.00 H new ATOM 110 N LEU A 15 -5.410 -11.495 0.458 1.00 0.00 N ATOM 111 CA LEU A 15 -6.346 -10.488 0.929 1.00 0.00 C ATOM 112 C LEU A 15 -5.566 -9.317 1.532 1.00 0.00 C ATOM 113 O LEU A 15 -5.918 -8.157 1.319 1.00 0.00 O ATOM 114 CB LEU A 15 -7.363 -11.107 1.888 1.00 0.00 C ATOM 115 CG LEU A 15 -8.396 -10.063 2.321 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.816 -10.625 2.225 1.00 0.00 C ATOM 117 CD2 LEU A 15 -8.083 -9.529 3.720 1.00 0.00 C ATOM 0 H LEU A 15 -5.462 -12.388 0.949 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.928 -10.091 0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.865 -11.945 1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.850 -11.505 2.764 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.337 -9.218 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.531 -9.864 2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.023 -10.916 1.195 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.907 -11.496 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.832 -8.789 4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.097 -10.352 4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.097 -9.065 3.720 1.00 0.00 H new ATOM 118 N GLY A 16 -4.522 -9.661 2.271 1.00 0.00 N ATOM 119 CA GLY A 16 -3.691 -8.654 2.907 1.00 0.00 C ATOM 120 C GLY A 16 -2.984 -7.787 1.861 1.00 0.00 C ATOM 121 O GLY A 16 -2.904 -6.570 2.012 1.00 0.00 O ATOM 0 H GLY A 16 -4.233 -10.624 2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.305 -8.025 3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.951 -9.138 3.545 1.00 0.00 H new ATOM 122 N THR A 17 -2.491 -8.450 0.826 1.00 0.00 N ATOM 123 CA THR A 17 -1.794 -7.756 -0.243 1.00 0.00 C ATOM 124 C THR A 17 -2.762 -6.857 -1.015 1.00 0.00 C ATOM 125 O THR A 17 -2.393 -5.763 -1.440 1.00 0.00 O ATOM 126 CB THR A 17 -1.110 -8.807 -1.121 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.341 -9.579 -0.204 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.068 -8.195 -2.061 1.00 0.00 C ATOM 0 H THR A 17 -2.560 -9.460 0.705 1.00 0.00 H new ATOM 0 HA THR A 17 -1.026 -7.091 0.152 1.00 0.00 H new ATOM 0 HB THR A 17 -1.862 -9.336 -1.707 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.387 -8.983 -2.661 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.551 -7.471 -2.718 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.702 -7.695 -1.474 1.00 0.00 H new ATOM 129 N ALA A 18 -3.981 -7.351 -1.173 1.00 0.00 N ATOM 130 CA ALA A 18 -5.005 -6.606 -1.885 1.00 0.00 C ATOM 131 C ALA A 18 -5.414 -5.388 -1.054 1.00 0.00 C ATOM 132 O ALA A 18 -5.671 -4.316 -1.601 1.00 0.00 O ATOM 133 CB ALA A 18 -6.187 -7.525 -2.190 1.00 0.00 C ATOM 0 H ALA A 18 -4.283 -8.259 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.621 -6.242 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.955 -6.965 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.850 -8.358 -2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.600 -7.908 -1.257 1.00 0.00 H new ATOM 134 N LEU A 19 -5.462 -5.593 0.254 1.00 0.00 N ATOM 135 CA LEU A 19 -5.836 -4.526 1.165 1.00 0.00 C ATOM 136 C LEU A 19 -4.774 -3.427 1.120 1.00 0.00 C ATOM 137 O LEU A 19 -5.101 -2.244 1.037 1.00 0.00 O ATOM 138 CB LEU A 19 -6.085 -5.082 2.569 1.00 0.00 C ATOM 139 CG LEU A 19 -6.657 -3.995 3.482 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.169 -3.857 3.290 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.286 -4.256 4.944 1.00 0.00 C ATOM 0 H LEU A 19 -5.248 -6.483 0.704 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.778 -4.074 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.777 -5.922 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.153 -5.463 2.987 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.209 -3.042 3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.550 -3.078 3.950 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.381 -3.591 2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.654 -4.804 3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.705 -3.469 5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.688 -5.220 5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.201 -4.264 5.048 1.00 0.00 H new ATOM 142 N MET A 20 -3.522 -3.855 1.177 1.00 0.00 N ATOM 143 CA MET A 20 -2.407 -2.922 1.144 1.00 0.00 C ATOM 144 C MET A 20 -2.367 -2.165 -0.184 1.00 0.00 C ATOM 145 O MET A 20 -2.131 -0.958 -0.206 1.00 0.00 O ATOM 146 CB MET A 20 -1.095 -3.687 1.336 1.00 0.00 C ATOM 147 CG MET A 20 -0.921 -4.119 2.792 1.00 0.00 C ATOM 148 SD MET A 20 0.363 -5.353 2.913 1.00 0.00 S ATOM 149 CE MET A 20 1.807 -4.307 2.831 1.00 0.00 C ATOM 0 H MET A 20 -3.254 -4.837 1.246 1.00 0.00 H new ATOM 0 HA MET A 20 -2.537 -2.199 1.950 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.083 -4.564 0.689 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.256 -3.059 1.037 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.667 -3.256 3.408 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.859 -4.520 3.176 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.705 -4.920 2.911 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.816 -3.773 1.881 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.783 -3.589 3.651 1.00 0.00 H new ATOM 150 N GLY A 21 -2.602 -2.903 -1.259 1.00 0.00 N ATOM 151 CA GLY A 21 -2.596 -2.316 -2.587 1.00 0.00 C ATOM 152 C GLY A 21 -3.717 -1.285 -2.737 1.00 0.00 C ATOM 153 O GLY A 21 -3.524 -0.236 -3.349 1.00 0.00 O ATOM 0 H GLY A 21 -2.798 -3.904 -1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.633 -1.841 -2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.715 -3.100 -3.335 1.00 0.00 H new ATOM 154 N LEU A 22 -4.866 -1.620 -2.166 1.00 0.00 N ATOM 155 CA LEU A 22 -6.017 -0.737 -2.227 1.00 0.00 C ATOM 156 C LEU A 22 -5.735 0.521 -1.403 1.00 0.00 C ATOM 157 O LEU A 22 -6.102 1.625 -1.801 1.00 0.00 O ATOM 158 CB LEU A 22 -7.284 -1.479 -1.801 1.00 0.00 C ATOM 159 CG LEU A 22 -8.512 -0.579 -1.959 1.00 0.00 C ATOM 160 CD1 LEU A 22 -9.648 -1.321 -2.663 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.950 -0.005 -0.610 1.00 0.00 C ATOM 0 H LEU A 22 -5.023 -2.491 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.194 -0.413 -3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.405 -2.379 -2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.193 -1.800 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.238 0.265 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.508 -0.659 -2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.318 -1.638 -3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.929 -2.196 -2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.824 0.630 -0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.200 -0.821 0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.138 0.585 -0.185 1.00 0.00 H new ATOM 162 N GLY A 23 -5.083 0.313 -0.268 1.00 0.00 N ATOM 163 CA GLY A 23 -4.748 1.416 0.616 1.00 0.00 C ATOM 164 C GLY A 23 -3.769 2.380 -0.058 1.00 0.00 C ATOM 165 O GLY A 23 -3.919 3.596 0.046 1.00 0.00 O ATOM 0 H GLY A 23 -4.778 -0.604 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.656 1.951 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.309 1.029 1.536 1.00 0.00 H new ATOM 166 N THR A 24 -2.789 1.800 -0.734 1.00 0.00 N ATOM 167 CA THR A 24 -1.785 2.592 -1.426 1.00 0.00 C ATOM 168 C THR A 24 -2.420 3.361 -2.586 1.00 0.00 C ATOM 169 O THR A 24 -2.081 4.520 -2.826 1.00 0.00 O ATOM 170 CB THR A 24 -0.659 1.653 -1.862 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.263 1.003 -0.657 1.00 0.00 O ATOM 172 CG2 THR A 24 0.594 2.408 -2.308 1.00 0.00 C ATOM 0 H THR A 24 -2.668 0.791 -0.818 1.00 0.00 H new ATOM 0 HA THR A 24 -1.358 3.350 -0.770 1.00 0.00 H new ATOM 0 HB THR A 24 -1.010 1.020 -2.677 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.823 0.212 -0.513 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.362 1.694 -2.607 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.349 3.052 -3.152 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.965 3.016 -1.483 1.00 0.00 H new ATOM 173 N LEU A 25 -3.328 2.687 -3.274 1.00 0.00 N ATOM 174 CA LEU A 25 -4.013 3.291 -4.403 1.00 0.00 C ATOM 175 C LEU A 25 -4.845 4.479 -3.913 1.00 0.00 C ATOM 176 O LEU A 25 -4.816 5.552 -4.513 1.00 0.00 O ATOM 177 CB LEU A 25 -4.828 2.242 -5.162 1.00 0.00 C ATOM 178 CG LEU A 25 -5.603 2.892 -6.310 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.651 3.409 -7.390 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.649 1.930 -6.878 1.00 0.00 C ATOM 0 H LEU A 25 -3.606 1.727 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.291 3.680 -5.121 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.164 1.471 -5.554 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.521 1.749 -4.481 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.140 3.755 -5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.227 3.866 -8.194 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.979 4.151 -6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.067 2.579 -7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.186 2.416 -7.693 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.154 1.034 -7.253 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.353 1.653 -6.093 1.00 0.00 H new ATOM 181 N TYR A 26 -5.569 4.245 -2.828 1.00 0.00 N ATOM 182 CA TYR A 26 -6.407 5.281 -2.251 1.00 0.00 C ATOM 183 C TYR A 26 -5.564 6.463 -1.767 1.00 0.00 C ATOM 184 O TYR A 26 -5.979 7.616 -1.887 1.00 0.00 O ATOM 185 CB TYR A 26 -7.101 4.640 -1.048 1.00 0.00 C ATOM 186 CG TYR A 26 -7.874 5.631 -0.175 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.136 6.156 -0.625 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.369 6.015 1.029 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.823 7.037 0.150 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.097 6.948 1.851 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.289 7.443 1.424 1.00 0.00 C ATOM 192 OH TYR A 26 -9.976 8.324 2.201 1.00 0.00 O ATOM 0 H TYR A 26 -5.592 3.353 -2.334 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.114 5.658 -2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.788 3.873 -1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.353 4.138 -0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.538 5.850 -1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.423 5.620 1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.769 7.432 -0.190 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.696 7.254 2.806 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.476 8.490 3.027 1.00 0.00 H new ATOM 193 N PHE A 27 -4.397 6.137 -1.232 1.00 0.00 N ATOM 194 CA PHE A 27 -3.493 7.158 -0.731 1.00 0.00 C ATOM 195 C PHE A 27 -2.961 8.029 -1.871 1.00 0.00 C ATOM 196 O PHE A 27 -2.778 9.233 -1.704 1.00 0.00 O ATOM 197 CB PHE A 27 -2.319 6.430 -0.071 1.00 0.00 C ATOM 198 CG PHE A 27 -1.269 7.364 0.536 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.485 7.938 1.816 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.130 7.643 -0.152 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.552 8.768 2.354 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.844 8.510 0.410 1.00 0.00 C ATOM 203 CZ PHE A 27 0.638 9.060 1.637 1.00 0.00 C ATOM 0 H PHE A 27 -4.057 5.180 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.017 7.807 -0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.704 5.776 0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.838 5.792 -0.812 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.390 7.716 2.362 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.034 7.205 -1.126 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.716 9.206 3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.748 8.733 -0.137 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.379 9.718 2.065 1.00 0.00 H new ATOM 204 N LEU A 28 -2.728 7.383 -3.005 1.00 0.00 N ATOM 205 CA LEU A 28 -2.221 8.083 -4.172 1.00 0.00 C ATOM 206 C LEU A 28 -3.317 8.992 -4.734 1.00 0.00 C ATOM 207 O LEU A 28 -3.052 10.135 -5.104 1.00 0.00 O ATOM 208 CB LEU A 28 -1.666 7.088 -5.194 1.00 0.00 C ATOM 209 CG LEU A 28 -0.345 6.496 -4.701 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.078 5.136 -5.350 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.811 7.473 -4.920 1.00 0.00 C ATOM 0 H LEU A 28 -2.881 6.384 -3.139 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.384 8.724 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.389 6.290 -5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.513 7.587 -6.151 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.425 6.330 -3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.867 4.737 -4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.885 4.448 -5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.026 5.253 -6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.738 7.026 -4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.904 7.695 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.617 8.395 -4.373 1.00 0.00 H new ATOM 212 N VAL A 29 -4.526 8.450 -4.778 1.00 0.00 N ATOM 213 CA VAL A 29 -5.663 9.197 -5.286 1.00 0.00 C ATOM 214 C VAL A 29 -5.966 10.362 -4.342 1.00 0.00 C ATOM 215 O VAL A 29 -6.379 11.433 -4.784 1.00 0.00 O ATOM 216 CB VAL A 29 -6.858 8.262 -5.484 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.149 9.057 -5.685 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.615 7.304 -6.652 1.00 0.00 C ATOM 0 H VAL A 29 -4.742 7.502 -4.470 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.434 9.622 -6.263 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.971 7.665 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.983 8.368 -5.823 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.334 9.679 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.052 9.691 -6.566 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.479 6.650 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.464 7.877 -7.567 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.729 6.702 -6.450 1.00 0.00 H new ATOM 219 N LYS A 30 -5.749 10.113 -3.059 1.00 0.00 N ATOM 220 CA LYS A 30 -5.995 11.128 -2.048 1.00 0.00 C ATOM 221 C LYS A 30 -4.928 12.219 -2.157 1.00 0.00 C ATOM 222 O LYS A 30 -5.219 13.399 -1.972 1.00 0.00 O ATOM 223 CB LYS A 30 -6.083 10.491 -0.659 1.00 0.00 C ATOM 224 CG LYS A 30 -6.306 11.554 0.418 1.00 0.00 C ATOM 225 CD LYS A 30 -6.842 10.925 1.706 1.00 0.00 C ATOM 226 CE LYS A 30 -5.907 9.824 2.208 1.00 0.00 C ATOM 227 NZ LYS A 30 -4.588 10.390 2.571 1.00 0.00 N ATOM 0 H LYS A 30 -5.406 9.224 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.960 11.607 -2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.899 9.769 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.166 9.941 -0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.369 12.070 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.009 12.303 0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.950 11.693 2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.834 10.511 1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.348 9.331 3.074 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.783 9.064 1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.025 9.669 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.089 10.688 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.722 11.211 3.195 1.00 0.00 H new ATOM 228 N GLY A 31 -3.712 11.784 -2.458 1.00 0.00 N ATOM 229 CA GLY A 31 -2.599 12.709 -2.593 1.00 0.00 C ATOM 230 C GLY A 31 -2.813 13.655 -3.777 1.00 0.00 C ATOM 231 O GLY A 31 -2.680 14.869 -3.638 1.00 0.00 O ATOM 0 H GLY A 31 -3.474 10.804 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.489 13.288 -1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.673 12.151 -2.731 1.00 0.00 H new ATOM 232 N MET A 32 -3.144 13.062 -4.915 1.00 0.00 N ATOM 233 CA MET A 32 -3.378 13.835 -6.123 1.00 0.00 C ATOM 234 C MET A 32 -4.656 14.666 -6.002 1.00 0.00 C ATOM 235 O MET A 32 -4.725 15.783 -6.509 1.00 0.00 O ATOM 236 CB MET A 32 -3.494 12.890 -7.320 1.00 0.00 C ATOM 237 CG MET A 32 -2.135 12.290 -7.680 1.00 0.00 C ATOM 238 SD MET A 32 -2.271 11.314 -9.168 1.00 0.00 S ATOM 239 CE MET A 32 -2.806 9.759 -8.471 1.00 0.00 C ATOM 0 H MET A 32 -3.256 12.054 -5.026 1.00 0.00 H new ATOM 0 HA MET A 32 -2.537 14.514 -6.266 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.198 12.091 -7.090 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.895 13.431 -8.177 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.404 13.086 -7.823 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.774 11.669 -6.860 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.940 9.029 -9.270 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.054 9.396 -7.771 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.751 9.901 -7.947 1.00 0.00 H new ATOM 312 N ALA A 44 5.018 11.424 0.362 1.00 0.00 N ATOM 313 CA ALA A 44 5.399 10.487 -0.683 1.00 0.00 C ATOM 314 C ALA A 44 5.740 9.136 -0.051 1.00 0.00 C ATOM 315 O ALA A 44 5.319 8.090 -0.544 1.00 0.00 O ATOM 316 CB ALA A 44 6.563 11.065 -1.490 1.00 0.00 C ATOM 0 HA ALA A 44 4.572 10.328 -1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.848 10.362 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.259 12.009 -1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.413 11.237 -0.830 1.00 0.00 H new ATOM 317 N ILE A 45 6.504 9.202 1.029 1.00 0.00 N ATOM 318 CA ILE A 45 6.907 7.997 1.736 1.00 0.00 C ATOM 319 C ILE A 45 5.668 7.300 2.299 1.00 0.00 C ATOM 320 O ILE A 45 5.575 6.073 2.278 1.00 0.00 O ATOM 321 CB ILE A 45 7.963 8.324 2.793 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.289 8.719 2.140 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.132 7.163 3.775 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.137 9.569 3.088 1.00 0.00 C ATOM 0 H ILE A 45 6.855 10.071 1.432 1.00 0.00 H new ATOM 0 HA ILE A 45 7.382 7.295 1.050 1.00 0.00 H new ATOM 0 HB ILE A 45 7.618 9.184 3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.841 7.822 1.858 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.095 9.275 1.223 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.888 7.421 4.516 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.184 6.969 4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.445 6.271 3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.074 9.836 2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.593 10.477 3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.350 9.001 3.994 1.00 0.00 H new ATOM 325 N THR A 46 4.743 8.113 2.789 1.00 0.00 N ATOM 326 CA THR A 46 3.512 7.592 3.358 1.00 0.00 C ATOM 327 C THR A 46 2.618 7.017 2.259 1.00 0.00 C ATOM 328 O THR A 46 1.710 6.235 2.537 1.00 0.00 O ATOM 329 CB THR A 46 2.847 8.714 4.156 1.00 0.00 C ATOM 330 OG1 THR A 46 3.858 9.138 5.068 1.00 0.00 O ATOM 331 CG2 THR A 46 1.721 8.203 5.058 1.00 0.00 C ATOM 0 H THR A 46 4.822 9.130 2.803 1.00 0.00 H new ATOM 0 HA THR A 46 3.711 6.764 4.038 1.00 0.00 H new ATOM 0 HB THR A 46 2.451 9.462 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.512 9.866 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.283 9.040 5.602 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.954 7.725 4.448 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.123 7.480 5.767 1.00 0.00 H new ATOM 332 N THR A 47 2.909 7.426 1.032 1.00 0.00 N ATOM 333 CA THR A 47 2.143 6.960 -0.114 1.00 0.00 C ATOM 334 C THR A 47 2.817 5.743 -0.749 1.00 0.00 C ATOM 335 O THR A 47 2.190 5.009 -1.513 1.00 0.00 O ATOM 336 CB THR A 47 1.975 8.135 -1.078 1.00 0.00 C ATOM 337 OG1 THR A 47 1.264 9.109 -0.318 1.00 0.00 O ATOM 338 CG2 THR A 47 1.031 7.808 -2.241 1.00 0.00 C ATOM 0 H THR A 47 3.664 8.074 0.806 1.00 0.00 H new ATOM 0 HA THR A 47 1.151 6.621 0.185 1.00 0.00 H new ATOM 0 HB THR A 47 2.950 8.424 -1.471 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.946 8.675 -2.896 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.428 6.964 -2.806 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.047 7.551 -1.850 1.00 0.00 H new ATOM 339 N LEU A 48 4.084 5.565 -0.409 1.00 0.00 N ATOM 340 CA LEU A 48 4.852 4.450 -0.937 1.00 0.00 C ATOM 341 C LEU A 48 4.948 3.353 0.127 1.00 0.00 C ATOM 342 O LEU A 48 5.445 2.263 -0.145 1.00 0.00 O ATOM 343 CB LEU A 48 6.212 4.929 -1.450 1.00 0.00 C ATOM 344 CG LEU A 48 6.148 5.214 -2.951 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.031 3.915 -3.753 1.00 0.00 C ATOM 346 CD2 LEU A 48 5.016 6.189 -3.277 1.00 0.00 C ATOM 0 H LEU A 48 4.599 6.174 0.226 1.00 0.00 H new ATOM 0 HA LEU A 48 4.347 4.016 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.512 5.830 -0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.970 4.172 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 48 7.082 5.693 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.987 4.147 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.898 3.285 -3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.124 3.387 -3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.993 6.374 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.065 5.760 -2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.182 7.129 -2.750 1.00 0.00 H new ATOM 347 N VAL A 49 4.465 3.684 1.316 1.00 0.00 N ATOM 348 CA VAL A 49 4.489 2.740 2.421 1.00 0.00 C ATOM 349 C VAL A 49 3.613 1.535 2.077 1.00 0.00 C ATOM 350 O VAL A 49 4.044 0.393 2.209 1.00 0.00 O ATOM 351 CB VAL A 49 4.065 3.439 3.713 1.00 0.00 C ATOM 352 CG1 VAL A 49 3.167 2.533 4.556 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.285 3.902 4.514 1.00 0.00 C ATOM 0 H VAL A 49 4.055 4.591 1.538 1.00 0.00 H new ATOM 0 HA VAL A 49 5.501 2.368 2.585 1.00 0.00 H new ATOM 0 HB VAL A 49 3.489 4.324 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.879 3.054 5.469 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.273 2.276 3.988 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.708 1.622 4.813 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.954 4.396 5.428 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.901 3.040 4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.870 4.601 3.915 1.00 0.00 H new ATOM 354 N PRO A 50 2.366 1.841 1.631 1.00 0.00 N ATOM 355 CA PRO A 50 1.424 0.797 1.267 1.00 0.00 C ATOM 356 C PRO A 50 1.789 0.171 -0.079 1.00 0.00 C ATOM 357 O PRO A 50 1.400 -0.958 -0.369 1.00 0.00 O ATOM 358 CB PRO A 50 0.064 1.477 1.256 1.00 0.00 C ATOM 359 CG PRO A 50 0.347 2.965 1.157 1.00 0.00 C ATOM 360 CD PRO A 50 1.821 3.183 1.462 1.00 0.00 C ATOM 0 HA PRO A 50 1.432 -0.037 1.969 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.537 1.136 0.413 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.497 1.245 2.161 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.105 3.334 0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.274 3.519 1.861 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.319 3.713 0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.955 3.781 2.363 1.00 0.00 H new ATOM 361 N ALA A 51 2.534 0.935 -0.866 1.00 0.00 N ATOM 362 CA ALA A 51 2.956 0.470 -2.176 1.00 0.00 C ATOM 363 C ALA A 51 3.996 -0.642 -2.007 1.00 0.00 C ATOM 364 O ALA A 51 3.918 -1.672 -2.676 1.00 0.00 O ATOM 365 CB ALA A 51 3.495 1.650 -2.987 1.00 0.00 C ATOM 0 H ALA A 51 2.855 1.872 -0.621 1.00 0.00 H new ATOM 0 HA ALA A 51 2.112 0.053 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.812 1.301 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.712 2.400 -3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.346 2.091 -2.467 1.00 0.00 H new ATOM 366 N ILE A 52 4.939 -0.395 -1.111 1.00 0.00 N ATOM 367 CA ILE A 52 5.989 -1.364 -0.847 1.00 0.00 C ATOM 368 C ILE A 52 5.390 -2.578 -0.132 1.00 0.00 C ATOM 369 O ILE A 52 5.775 -3.715 -0.402 1.00 0.00 O ATOM 370 CB ILE A 52 7.143 -0.708 -0.085 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.850 0.336 -0.950 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.114 -1.763 0.451 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.865 -0.324 -1.884 1.00 0.00 C ATOM 0 H ILE A 52 4.998 0.461 -0.559 1.00 0.00 H new ATOM 0 HA ILE A 52 6.419 -1.725 -1.782 1.00 0.00 H new ATOM 0 HB ILE A 52 6.729 -0.183 0.776 1.00 0.00 H new ATOM 0 HG12 ILE A 52 7.114 0.886 -1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.355 1.061 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.925 -1.271 0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.585 -2.434 1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.525 -2.336 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.354 0.440 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 52 9.613 -0.853 -1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.353 -1.030 -2.537 1.00 0.00 H new ATOM 374 N ALA A 53 4.462 -2.295 0.768 1.00 0.00 N ATOM 375 CA ALA A 53 3.806 -3.348 1.526 1.00 0.00 C ATOM 376 C ALA A 53 3.089 -4.291 0.560 1.00 0.00 C ATOM 377 O ALA A 53 3.121 -5.509 0.736 1.00 0.00 O ATOM 378 CB ALA A 53 2.851 -2.725 2.547 1.00 0.00 C ATOM 0 H ALA A 53 4.147 -1.351 0.991 1.00 0.00 H new ATOM 0 HA ALA A 53 4.538 -3.935 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.360 -3.515 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.413 -2.085 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.100 -2.131 2.027 1.00 0.00 H new ATOM 379 N PHE A 54 2.459 -3.697 -0.442 1.00 0.00 N ATOM 380 CA PHE A 54 1.734 -4.471 -1.437 1.00 0.00 C ATOM 381 C PHE A 54 2.692 -5.315 -2.277 1.00 0.00 C ATOM 382 O PHE A 54 2.381 -6.454 -2.626 1.00 0.00 O ATOM 383 CB PHE A 54 1.020 -3.470 -2.348 1.00 0.00 C ATOM 384 CG PHE A 54 0.034 -4.115 -3.325 1.00 0.00 C ATOM 385 CD1 PHE A 54 -1.027 -4.823 -2.850 1.00 0.00 C ATOM 386 CD2 PHE A 54 0.221 -3.972 -4.723 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.945 -5.421 -3.755 1.00 0.00 C ATOM 388 CE2 PHE A 54 -0.658 -4.542 -5.592 1.00 0.00 C ATOM 389 CZ PHE A 54 -1.762 -5.282 -5.096 1.00 0.00 C ATOM 0 H PHE A 54 2.435 -2.688 -0.587 1.00 0.00 H new ATOM 0 HA PHE A 54 1.033 -5.146 -0.947 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.485 -2.749 -1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.766 -2.913 -2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.171 -4.930 -1.785 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.063 -3.410 -5.099 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.786 -5.985 -3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.515 -4.431 -6.657 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.459 -5.736 -5.785 1.00 0.00 H new ATOM 390 N THR A 55 3.842 -4.727 -2.579 1.00 0.00 N ATOM 391 CA THR A 55 4.849 -5.412 -3.374 1.00 0.00 C ATOM 392 C THR A 55 5.391 -6.625 -2.614 1.00 0.00 C ATOM 393 O THR A 55 5.601 -7.686 -3.201 1.00 0.00 O ATOM 394 CB THR A 55 5.927 -4.397 -3.746 1.00 0.00 C ATOM 395 OG1 THR A 55 5.208 -3.340 -4.380 1.00 0.00 O ATOM 396 CG2 THR A 55 6.866 -4.913 -4.837 1.00 0.00 C ATOM 0 H THR A 55 4.099 -3.784 -2.287 1.00 0.00 H new ATOM 0 HA THR A 55 4.425 -5.808 -4.296 1.00 0.00 H new ATOM 0 HB THR A 55 6.506 -4.143 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.906 -2.698 -3.704 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.613 -4.152 -5.064 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.364 -5.819 -4.490 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.291 -5.136 -5.736 1.00 0.00 H new ATOM 397 N MET A 56 5.602 -6.428 -1.322 1.00 0.00 N ATOM 398 CA MET A 56 6.116 -7.492 -0.476 1.00 0.00 C ATOM 399 C MET A 56 5.075 -8.597 -0.292 1.00 0.00 C ATOM 400 O MET A 56 5.418 -9.775 -0.244 1.00 0.00 O ATOM 401 CB MET A 56 6.504 -6.919 0.888 1.00 0.00 C ATOM 402 CG MET A 56 7.794 -6.104 0.797 1.00 0.00 C ATOM 403 SD MET A 56 8.575 -6.011 2.400 1.00 0.00 S ATOM 404 CE MET A 56 7.373 -5.011 3.267 1.00 0.00 C ATOM 0 H MET A 56 5.426 -5.547 -0.839 1.00 0.00 H new ATOM 0 HA MET A 56 6.993 -7.923 -0.959 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.698 -6.289 1.263 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.633 -7.731 1.603 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.473 -6.563 0.079 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.575 -5.101 0.432 1.00 0.00 H new ATOM 0 HE1 MET A 56 7.768 -4.734 4.244 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.166 -4.110 2.690 1.00 0.00 H new ATOM 0 HE3 MET A 56 6.452 -5.579 3.396 1.00 0.00 H new ATOM 405 N TYR A 57 3.824 -8.176 -0.188 1.00 0.00 N ATOM 406 CA TYR A 57 2.728 -9.115 -0.008 1.00 0.00 C ATOM 407 C TYR A 57 2.616 -10.060 -1.207 1.00 0.00 C ATOM 408 O TYR A 57 2.277 -11.230 -1.046 1.00 0.00 O ATOM 409 CB TYR A 57 1.457 -8.268 0.077 1.00 0.00 C ATOM 410 CG TYR A 57 0.162 -9.083 0.029 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.123 -10.041 1.065 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.719 -8.900 -0.993 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.273 -10.763 1.022 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.935 -9.669 -1.038 1.00 0.00 C ATOM 415 CZ TYR A 57 -2.206 -10.573 -0.060 1.00 0.00 C ATOM 416 OH TYR A 57 -3.354 -11.296 -0.101 1.00 0.00 O ATOM 0 H TYR A 57 3.543 -7.196 -0.225 1.00 0.00 H new ATOM 0 HA TYR A 57 2.885 -9.724 0.882 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.478 -7.692 1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.454 -7.552 -0.745 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.576 -10.186 1.875 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.506 -8.179 -1.768 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.488 -11.481 1.800 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.633 -9.527 -1.850 1.00 0.00 H new ATOM 417 N LEU A 58 2.908 -9.517 -2.379 1.00 0.00 N ATOM 418 CA LEU A 58 2.844 -10.299 -3.604 1.00 0.00 C ATOM 419 C LEU A 58 4.121 -11.128 -3.740 1.00 0.00 C ATOM 420 O LEU A 58 4.088 -12.249 -4.245 1.00 0.00 O ATOM 421 CB LEU A 58 2.567 -9.394 -4.803 1.00 0.00 C ATOM 422 CG LEU A 58 1.182 -8.753 -4.683 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.053 -7.548 -5.618 1.00 0.00 C ATOM 424 CD2 LEU A 58 0.079 -9.786 -4.923 1.00 0.00 C ATOM 0 H LEU A 58 3.190 -8.545 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 58 2.011 -11.001 -3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.329 -8.617 -4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.628 -9.973 -5.725 1.00 0.00 H new ATOM 0 HG LEU A 58 1.062 -8.384 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.060 -7.111 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.806 -6.804 -5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.201 -7.870 -6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.895 -9.306 -4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.185 -10.206 -5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.161 -10.584 -4.185 1.00 0.00 H new ATOM 425 N SER A 59 5.219 -10.544 -3.283 1.00 0.00 N ATOM 426 CA SER A 59 6.509 -11.215 -3.350 1.00 0.00 C ATOM 427 C SER A 59 6.500 -12.452 -2.449 1.00 0.00 C ATOM 428 O SER A 59 7.351 -13.331 -2.588 1.00 0.00 O ATOM 429 CB SER A 59 7.641 -10.272 -2.942 1.00 0.00 C ATOM 430 OG SER A 59 8.914 -10.904 -3.019 1.00 0.00 O ATOM 0 H SER A 59 5.243 -9.614 -2.865 1.00 0.00 H new ATOM 0 HA SER A 59 6.682 -11.523 -4.381 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.632 -9.394 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.471 -9.921 -1.924 1.00 0.00 H new ATOM 0 HG SER A 59 9.611 -10.269 -2.752 1.00 0.00 H new ATOM 431 N MET A 60 5.529 -12.483 -1.551 1.00 0.00 N ATOM 432 CA MET A 60 5.398 -13.600 -0.628 1.00 0.00 C ATOM 433 C MET A 60 4.239 -14.513 -1.033 1.00 0.00 C ATOM 434 O MET A 60 4.391 -15.733 -1.066 1.00 0.00 O ATOM 435 CB MET A 60 5.158 -13.069 0.787 1.00 0.00 C ATOM 436 CG MET A 60 5.397 -14.161 1.831 1.00 0.00 C ATOM 437 SD MET A 60 4.401 -13.849 3.280 1.00 0.00 S ATOM 438 CE MET A 60 5.275 -12.448 3.958 1.00 0.00 C ATOM 0 H MET A 60 4.824 -11.754 -1.441 1.00 0.00 H new ATOM 0 HA MET A 60 6.321 -14.180 -0.657 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.821 -12.225 0.980 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.137 -12.698 0.871 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.149 -15.136 1.412 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.452 -14.190 2.104 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.805 -12.143 4.893 1.00 0.00 H new ATOM 0 HE2 MET A 60 6.313 -12.723 4.147 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.242 -11.621 3.249 1.00 0.00 H new ATOM 439 N LEU A 61 3.111 -13.887 -1.329 1.00 0.00 N ATOM 440 CA LEU A 61 1.927 -14.629 -1.733 1.00 0.00 C ATOM 441 C LEU A 61 2.267 -15.516 -2.930 1.00 0.00 C ATOM 442 O LEU A 61 2.187 -16.740 -2.845 1.00 0.00 O ATOM 443 CB LEU A 61 0.758 -13.676 -1.986 1.00 0.00 C ATOM 444 CG LEU A 61 -0.471 -14.451 -2.465 1.00 0.00 C ATOM 445 CD1 LEU A 61 -1.048 -15.312 -1.340 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.519 -13.505 -3.060 1.00 0.00 C ATOM 0 H LEU A 61 2.990 -12.875 -1.298 1.00 0.00 H new ATOM 0 HA LEU A 61 1.601 -15.290 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.519 -13.133 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.041 -12.934 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.160 -15.128 -3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.921 -15.853 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.295 -16.024 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.341 -14.673 -0.507 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.382 -14.081 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.832 -12.787 -2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.089 -12.973 -3.909 1.00 0.00 H new ATOM 447 N LEU A 62 2.645 -14.862 -4.022 1.00 0.00 N ATOM 448 CA LEU A 62 3.001 -15.577 -5.238 1.00 0.00 C ATOM 449 C LEU A 62 4.346 -16.277 -5.038 1.00 0.00 C ATOM 450 O LEU A 62 4.568 -17.362 -5.570 1.00 0.00 O ATOM 451 CB LEU A 62 2.972 -14.633 -6.438 1.00 0.00 C ATOM 452 CG LEU A 62 1.546 -14.141 -6.702 1.00 0.00 C ATOM 453 CD1 LEU A 62 1.555 -12.750 -7.341 1.00 0.00 C ATOM 454 CD2 LEU A 62 0.762 -15.151 -7.538 1.00 0.00 C ATOM 0 H LEU A 62 2.712 -13.846 -4.089 1.00 0.00 H new ATOM 0 HA LEU A 62 2.267 -16.354 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.628 -13.782 -6.254 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.355 -15.146 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 62 1.034 -14.052 -5.744 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.530 -12.424 -7.518 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.049 -12.045 -6.672 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.092 -12.788 -8.289 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.247 -14.776 -7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.263 -15.298 -8.495 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.710 -16.101 -7.006 1.00 0.00 H new ATOM 455 N GLY A 63 5.207 -15.627 -4.267 1.00 0.00 N ATOM 456 CA GLY A 63 6.524 -16.174 -3.991 1.00 0.00 C ATOM 457 C GLY A 63 7.450 -16.009 -5.197 1.00 0.00 C ATOM 458 O GLY A 63 7.676 -16.956 -5.945 1.00 0.00 O ATOM 0 H GLY A 63 5.018 -14.727 -3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.956 -15.672 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.437 -17.230 -3.737 1.00 0.00 H new ATOM 459 N TYR A 64 7.961 -14.794 -5.346 1.00 0.00 N ATOM 460 CA TYR A 64 8.858 -14.491 -6.449 1.00 0.00 C ATOM 461 C TYR A 64 9.962 -13.526 -6.008 1.00 0.00 C ATOM 462 O TYR A 64 10.556 -12.840 -6.836 1.00 0.00 O ATOM 463 CB TYR A 64 7.999 -13.810 -7.517 1.00 0.00 C ATOM 464 CG TYR A 64 7.246 -14.784 -8.426 1.00 0.00 C ATOM 465 CD1 TYR A 64 7.969 -15.799 -9.146 1.00 0.00 C ATOM 466 CD2 TYR A 64 5.894 -14.690 -8.553 1.00 0.00 C ATOM 467 CE1 TYR A 64 7.301 -16.665 -9.955 1.00 0.00 C ATOM 468 CE2 TYR A 64 5.189 -15.609 -9.408 1.00 0.00 C ATOM 469 CZ TYR A 64 5.871 -16.567 -10.090 1.00 0.00 C ATOM 470 OH TYR A 64 5.204 -17.432 -10.899 1.00 0.00 O ATOM 0 H TYR A 64 7.771 -14.010 -4.722 1.00 0.00 H new ATOM 0 HA TYR A 64 9.337 -15.399 -6.815 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.278 -13.156 -7.026 1.00 0.00 H new ATOM 0 HB3 TYR A 64 8.638 -13.176 -8.132 1.00 0.00 H new ATOM 0 HD1 TYR A 64 9.042 -15.873 -9.044 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.351 -13.928 -8.014 1.00 0.00 H new ATOM 0 HE1 TYR A 64 7.843 -17.426 -10.496 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.116 -15.537 -9.508 1.00 0.00 H new ATOM 0 HH TYR A 64 4.246 -17.229 -10.876 1.00 0.00 H new ATOM 471 N GLY A 65 10.200 -13.509 -4.706 1.00 0.00 N ATOM 472 CA GLY A 65 11.223 -12.642 -4.145 1.00 0.00 C ATOM 473 C GLY A 65 11.436 -12.935 -2.659 1.00 0.00 C ATOM 474 O GLY A 65 12.560 -13.190 -2.228 1.00 0.00 O ATOM 0 H GLY A 65 9.703 -14.081 -4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.160 -12.782 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.933 -11.599 -4.276 1.00 0.00 H new ATOM 475 N LEU A 66 10.341 -12.890 -1.916 1.00 0.00 N ATOM 476 CA LEU A 66 10.394 -13.148 -0.486 1.00 0.00 C ATOM 477 C LEU A 66 10.598 -14.643 -0.249 1.00 0.00 C ATOM 478 O LEU A 66 11.280 -15.041 0.693 1.00 0.00 O ATOM 479 CB LEU A 66 9.154 -12.580 0.207 1.00 0.00 C ATOM 480 CG LEU A 66 9.553 -11.792 1.459 1.00 0.00 C ATOM 481 CD1 LEU A 66 8.372 -10.981 1.994 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.143 -12.717 2.522 1.00 0.00 C ATOM 0 H LEU A 66 9.411 -12.679 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 66 11.245 -12.635 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.611 -11.931 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.479 -13.391 0.480 1.00 0.00 H new ATOM 0 HG LEU A 66 10.332 -11.081 1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.681 -10.431 2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.037 -10.279 1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.554 -11.655 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.418 -12.133 3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.404 -13.468 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.029 -13.211 2.123 1.00 0.00 H new