USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 461 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 1 GLY N :NH3+ -115:sc= 0.0616 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.185 X(o=-0.19,f=-0.39) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -151:sc= -0.625 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0277 USER MOD Single : A 13 GLN : amide:sc= -4.21! C(o=-4.2!,f=-4.1!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 30:sc= 0.234 USER MOD Single : A 35 ASN :FLIP amide:sc= -1.16! C(o=-1.8!,f=-1.2!) USER MOD Single : A 37 HIS :FLIP no HE2:sc= -2.57! F(o=-3.3,f=-2.6!) USER MOD Single : A 39 THR OG1 : rot -63:sc= 1.18 USER MOD Single : A 53 TYR OH : rot 180:sc= -3.63 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0963 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 78:sc= 1.55 USER MOD Single : A 61 THR OG1 : rot -93:sc= -4.17 USER MOD Single : A 65 TYR OH : rot 30:sc= -0.022 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.778 -11.136 -7.310 1.00 0.00 N ATOM 2 CA GLY A 1 -19.945 -11.635 -6.182 1.00 0.00 C ATOM 3 C GLY A 1 -19.525 -10.527 -5.237 1.00 0.00 C ATOM 4 O GLY A 1 -19.594 -9.347 -5.583 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.734 -11.538 -7.240 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.835 -10.098 -7.267 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.347 -11.422 -8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.504 -12.389 -5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.056 -12.125 -6.580 1.00 0.00 H new ATOM 10 N SER A 2 -19.089 -10.906 -4.040 1.00 0.00 N ATOM 11 CA SER A 2 -18.655 -9.935 -3.042 1.00 0.00 C ATOM 12 C SER A 2 -17.248 -10.255 -2.548 1.00 0.00 C ATOM 13 O SER A 2 -16.299 -9.526 -2.834 1.00 0.00 O ATOM 14 CB SER A 2 -19.631 -9.913 -1.864 1.00 0.00 C ATOM 15 OG SER A 2 -20.890 -10.449 -2.233 1.00 0.00 O ATOM 0 H SER A 2 -19.027 -11.878 -3.738 1.00 0.00 H new ATOM 0 HA SER A 2 -18.640 -8.951 -3.510 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.217 -10.487 -1.035 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.757 -8.889 -1.512 1.00 0.00 H new ATOM 0 HG SER A 2 -21.494 -10.425 -1.462 1.00 0.00 H new ATOM 21 N HIS A 3 -17.121 -11.349 -1.804 1.00 0.00 N ATOM 22 CA HIS A 3 -15.829 -11.766 -1.271 1.00 0.00 C ATOM 23 C HIS A 3 -15.223 -10.671 -0.397 1.00 0.00 C ATOM 24 O HIS A 3 -15.683 -9.529 -0.407 1.00 0.00 O ATOM 25 CB HIS A 3 -14.873 -12.117 -2.414 1.00 0.00 C ATOM 26 CG HIS A 3 -14.367 -13.525 -2.358 1.00 0.00 C ATOM 27 ND1 HIS A 3 -14.116 -14.189 -1.176 1.00 0.00 N ATOM 28 CD2 HIS A 3 -14.066 -14.398 -3.349 1.00 0.00 C ATOM 29 CE1 HIS A 3 -13.681 -15.408 -1.442 1.00 0.00 C ATOM 30 NE2 HIS A 3 -13.643 -15.560 -2.752 1.00 0.00 N ATOM 0 H HIS A 3 -17.897 -11.963 -1.556 1.00 0.00 H new ATOM 0 HA HIS A 3 -15.984 -12.651 -0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -15.383 -11.960 -3.365 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -14.025 -11.433 -2.390 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.144 -14.214 -4.410 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -13.404 -16.153 -0.711 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -13.347 -16.404 -3.242 1.00 0.00 H new ATOM 39 N THR A 4 -14.188 -11.026 0.357 1.00 0.00 N ATOM 40 CA THR A 4 -13.520 -10.073 1.234 1.00 0.00 C ATOM 41 C THR A 4 -12.944 -8.906 0.432 1.00 0.00 C ATOM 42 O THR A 4 -12.033 -9.092 -0.375 1.00 0.00 O ATOM 43 CB THR A 4 -12.404 -10.765 2.018 1.00 0.00 C ATOM 44 OG1 THR A 4 -12.898 -11.912 2.687 1.00 0.00 O ATOM 45 CG2 THR A 4 -11.757 -9.872 3.054 1.00 0.00 C ATOM 0 H THR A 4 -13.794 -11.967 0.378 1.00 0.00 H new ATOM 0 HA THR A 4 -14.259 -9.682 1.934 1.00 0.00 H new ATOM 0 HB THR A 4 -11.653 -11.034 1.275 1.00 0.00 H new ATOM 0 HG1 THR A 4 -12.169 -12.342 3.181 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.974 -10.425 3.573 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.322 -9.002 2.563 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.508 -9.545 3.773 1.00 0.00 H new ATOM 53 N PRO A 5 -13.468 -7.684 0.639 1.00 0.00 N ATOM 54 CA PRO A 5 -12.993 -6.493 -0.076 1.00 0.00 C ATOM 55 C PRO A 5 -11.569 -6.114 0.314 1.00 0.00 C ATOM 56 O PRO A 5 -11.103 -6.445 1.404 1.00 0.00 O ATOM 57 CB PRO A 5 -13.974 -5.399 0.354 1.00 0.00 C ATOM 58 CG PRO A 5 -14.514 -5.864 1.662 1.00 0.00 C ATOM 59 CD PRO A 5 -14.557 -7.364 1.580 1.00 0.00 C ATOM 0 HA PRO A 5 -12.961 -6.653 -1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.474 -4.436 0.453 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.770 -5.271 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.880 -5.536 2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.508 -5.454 1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.395 -7.825 2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.521 -7.719 1.216 1.00 0.00 H new ATOM 67 N ASP A 6 -10.882 -5.415 -0.584 1.00 0.00 N ATOM 68 CA ASP A 6 -9.507 -4.988 -0.333 1.00 0.00 C ATOM 69 C ASP A 6 -9.470 -3.542 0.151 1.00 0.00 C ATOM 70 O ASP A 6 -10.411 -2.780 -0.071 1.00 0.00 O ATOM 71 CB ASP A 6 -8.666 -5.134 -1.602 1.00 0.00 C ATOM 72 CG ASP A 6 -9.224 -4.329 -2.760 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.422 -4.493 -3.075 1.00 0.00 O ATOM 74 OD2 ASP A 6 -8.464 -3.535 -3.352 1.00 0.00 O ATOM 0 H ASP A 6 -11.253 -5.132 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.090 -5.626 0.446 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.645 -4.812 -1.397 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.618 -6.186 -1.884 1.00 0.00 H new ATOM 79 N GLU A 7 -8.381 -3.170 0.815 1.00 0.00 N ATOM 80 CA GLU A 7 -8.233 -1.805 1.330 1.00 0.00 C ATOM 81 C GLU A 7 -6.766 -1.393 1.362 1.00 0.00 C ATOM 82 O GLU A 7 -5.895 -2.203 1.681 1.00 0.00 O ATOM 83 CB GLU A 7 -8.831 -1.701 2.734 1.00 0.00 C ATOM 84 CG GLU A 7 -8.412 -2.831 3.660 1.00 0.00 C ATOM 85 CD GLU A 7 -8.195 -2.365 5.086 1.00 0.00 C ATOM 86 OE1 GLU A 7 -7.198 -1.655 5.334 1.00 0.00 O ATOM 87 OE2 GLU A 7 -9.022 -2.710 5.956 1.00 0.00 O ATOM 0 H GLU A 7 -7.591 -3.785 1.010 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.768 -1.131 0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.533 -0.751 3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.918 -1.690 2.657 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.176 -3.608 3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.493 -3.282 3.285 1.00 0.00 H new ATOM 94 N SER A 8 -6.490 -0.136 1.018 1.00 0.00 N ATOM 95 CA SER A 8 -5.113 0.351 1.003 1.00 0.00 C ATOM 96 C SER A 8 -4.883 1.499 1.987 1.00 0.00 C ATOM 97 O SER A 8 -5.792 2.269 2.310 1.00 0.00 O ATOM 98 CB SER A 8 -4.727 0.790 -0.409 1.00 0.00 C ATOM 99 OG SER A 8 -3.450 1.398 -0.420 1.00 0.00 O ATOM 0 H SER A 8 -7.191 0.555 0.750 1.00 0.00 H new ATOM 0 HA SER A 8 -4.479 -0.477 1.321 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.729 -0.073 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.470 1.490 -0.792 1.00 0.00 H new ATOM 0 HG SER A 8 -3.406 2.054 -1.147 1.00 0.00 H new ATOM 105 N PHE A 9 -3.639 1.598 2.447 1.00 0.00 N ATOM 106 CA PHE A 9 -3.215 2.628 3.378 1.00 0.00 C ATOM 107 C PHE A 9 -1.939 3.275 2.855 1.00 0.00 C ATOM 108 O PHE A 9 -0.993 2.576 2.477 1.00 0.00 O ATOM 109 CB PHE A 9 -2.958 2.015 4.757 1.00 0.00 C ATOM 110 CG PHE A 9 -2.345 0.645 4.687 1.00 0.00 C ATOM 111 CD1 PHE A 9 -0.986 0.492 4.470 1.00 0.00 C ATOM 112 CD2 PHE A 9 -3.130 -0.489 4.824 1.00 0.00 C ATOM 113 CE1 PHE A 9 -0.419 -0.765 4.395 1.00 0.00 C ATOM 114 CE2 PHE A 9 -2.568 -1.750 4.749 1.00 0.00 C ATOM 115 CZ PHE A 9 -1.210 -1.887 4.535 1.00 0.00 C ATOM 0 H PHE A 9 -2.893 0.957 2.178 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.998 3.380 3.470 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.299 2.673 5.324 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.899 1.958 5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.362 1.366 4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.192 -0.387 4.991 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.643 -0.870 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.190 -2.627 4.858 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.768 -2.871 4.477 1.00 0.00 H new ATOM 125 N LEU A 10 -1.911 4.599 2.821 1.00 0.00 N ATOM 126 CA LEU A 10 -0.732 5.308 2.337 1.00 0.00 C ATOM 127 C LEU A 10 0.171 5.684 3.503 1.00 0.00 C ATOM 128 O LEU A 10 -0.271 6.290 4.479 1.00 0.00 O ATOM 129 CB LEU A 10 -1.131 6.540 1.530 1.00 0.00 C ATOM 130 CG LEU A 10 -0.616 6.535 0.092 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.085 7.775 -0.654 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.902 6.434 0.074 1.00 0.00 C ATOM 0 H LEU A 10 -2.680 5.200 3.118 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.176 4.645 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.218 6.615 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.757 7.430 2.036 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.025 5.662 -0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.706 7.750 -1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.175 7.799 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.711 8.666 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.254 6.432 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.330 7.287 0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.211 5.511 0.565 1.00 0.00 H new ATOM 144 N CYS A 11 1.433 5.287 3.403 1.00 0.00 N ATOM 145 CA CYS A 11 2.410 5.542 4.455 1.00 0.00 C ATOM 146 C CYS A 11 3.370 6.656 4.072 1.00 0.00 C ATOM 147 O CYS A 11 3.613 6.913 2.893 1.00 0.00 O ATOM 148 CB CYS A 11 3.194 4.263 4.765 1.00 0.00 C ATOM 149 SG CYS A 11 2.337 3.097 5.883 1.00 0.00 S ATOM 0 H CYS A 11 1.806 4.784 2.598 1.00 0.00 H new ATOM 0 HA CYS A 11 1.865 5.861 5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.415 3.752 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.150 4.538 5.211 1.00 0.00 H new ATOM 154 N TYR A 12 3.915 7.309 5.089 1.00 0.00 N ATOM 155 CA TYR A 12 4.859 8.399 4.887 1.00 0.00 C ATOM 156 C TYR A 12 6.103 8.182 5.739 1.00 0.00 C ATOM 157 O TYR A 12 6.007 7.989 6.955 1.00 0.00 O ATOM 158 CB TYR A 12 4.211 9.741 5.244 1.00 0.00 C ATOM 159 CG TYR A 12 2.741 9.825 4.890 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.772 9.325 5.751 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.323 10.405 3.698 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.428 9.399 5.433 1.00 0.00 C ATOM 163 CE2 TYR A 12 0.982 10.483 3.374 1.00 0.00 C ATOM 164 CZ TYR A 12 0.039 9.979 4.245 1.00 0.00 C ATOM 165 OH TYR A 12 -1.297 10.056 3.926 1.00 0.00 O ATOM 0 H TYR A 12 3.718 7.101 6.068 1.00 0.00 H new ATOM 0 HA TYR A 12 5.146 8.416 3.836 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.328 9.917 6.313 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.745 10.540 4.729 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.073 8.871 6.684 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.059 10.801 3.014 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.313 9.004 6.112 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.674 10.936 2.443 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.401 10.494 3.055 1.00 0.00 H new ATOM 175 N GLN A 13 7.268 8.217 5.099 1.00 0.00 N ATOM 176 CA GLN A 13 8.530 8.029 5.810 1.00 0.00 C ATOM 177 C GLN A 13 9.354 9.311 5.774 1.00 0.00 C ATOM 178 O GLN A 13 9.079 10.214 4.982 1.00 0.00 O ATOM 179 CB GLN A 13 9.353 6.864 5.228 1.00 0.00 C ATOM 180 CG GLN A 13 8.654 6.059 4.142 1.00 0.00 C ATOM 181 CD GLN A 13 7.318 5.496 4.585 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.192 4.953 5.683 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.312 5.621 3.728 1.00 0.00 N ATOM 0 H GLN A 13 7.365 8.373 4.096 1.00 0.00 H new ATOM 0 HA GLN A 13 8.285 7.781 6.843 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.282 7.263 4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.624 6.190 6.040 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.502 6.693 3.269 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.302 5.239 3.832 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.462 6.078 2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.389 5.260 3.969 1.00 0.00 H new ATOM 192 N PRO A 14 10.379 9.403 6.636 1.00 0.00 N ATOM 193 CA PRO A 14 11.253 10.576 6.722 1.00 0.00 C ATOM 194 C PRO A 14 11.667 11.143 5.363 1.00 0.00 C ATOM 195 O PRO A 14 12.100 12.293 5.280 1.00 0.00 O ATOM 196 CB PRO A 14 12.473 10.037 7.465 1.00 0.00 C ATOM 197 CG PRO A 14 11.927 8.971 8.351 1.00 0.00 C ATOM 198 CD PRO A 14 10.766 8.360 7.609 1.00 0.00 C ATOM 0 HA PRO A 14 10.749 11.409 7.212 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.215 9.637 6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.965 10.820 8.042 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.687 8.221 8.571 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.604 9.386 9.306 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.053 7.435 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.944 8.117 8.283 1.00 0.00 H new ATOM 206 N ASP A 15 11.551 10.348 4.301 1.00 0.00 N ATOM 207 CA ASP A 15 11.943 10.825 2.971 1.00 0.00 C ATOM 208 C ASP A 15 11.412 9.922 1.860 1.00 0.00 C ATOM 209 O ASP A 15 12.018 9.826 0.793 1.00 0.00 O ATOM 210 CB ASP A 15 13.469 10.911 2.880 1.00 0.00 C ATOM 211 CG ASP A 15 13.975 12.337 2.975 1.00 0.00 C ATOM 212 OD1 ASP A 15 13.915 13.057 1.957 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.430 12.733 4.068 1.00 0.00 O ATOM 0 H ASP A 15 11.197 9.392 4.329 1.00 0.00 H new ATOM 0 HA ASP A 15 11.505 11.813 2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.912 10.317 3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.799 10.473 1.938 1.00 0.00 H new ATOM 218 N GLN A 16 10.282 9.266 2.103 1.00 0.00 N ATOM 219 CA GLN A 16 9.700 8.382 1.091 1.00 0.00 C ATOM 220 C GLN A 16 8.189 8.244 1.259 1.00 0.00 C ATOM 221 O GLN A 16 7.670 8.272 2.374 1.00 0.00 O ATOM 222 CB GLN A 16 10.351 6.999 1.164 1.00 0.00 C ATOM 223 CG GLN A 16 11.807 6.987 0.729 1.00 0.00 C ATOM 224 CD GLN A 16 12.440 5.615 0.856 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.730 4.957 -0.144 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.657 5.175 2.090 1.00 0.00 N ATOM 0 H GLN A 16 9.756 9.325 2.975 1.00 0.00 H new ATOM 0 HA GLN A 16 9.892 8.830 0.116 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.283 6.629 2.187 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.788 6.308 0.537 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.876 7.321 -0.306 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.369 7.700 1.332 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.401 5.754 2.890 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.080 4.259 2.238 1.00 0.00 H new ATOM 235 N VAL A 17 7.490 8.082 0.140 1.00 0.00 N ATOM 236 CA VAL A 17 6.036 7.916 0.164 1.00 0.00 C ATOM 237 C VAL A 17 5.656 6.570 -0.454 1.00 0.00 C ATOM 238 O VAL A 17 6.019 6.283 -1.595 1.00 0.00 O ATOM 239 CB VAL A 17 5.299 9.056 -0.582 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.313 9.742 0.351 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.277 10.073 -1.165 1.00 0.00 C ATOM 0 H VAL A 17 7.902 8.062 -0.793 1.00 0.00 H new ATOM 0 HA VAL A 17 5.725 7.952 1.208 1.00 0.00 H new ATOM 0 HB VAL A 17 4.753 8.611 -1.414 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.801 10.541 -0.185 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.581 9.016 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.849 10.161 1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.722 10.857 -1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.866 10.514 -0.361 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.942 9.575 -1.871 1.00 0.00 H new ATOM 251 N CYS A 18 4.954 5.732 0.310 1.00 0.00 N ATOM 252 CA CYS A 18 4.572 4.404 -0.180 1.00 0.00 C ATOM 253 C CYS A 18 3.115 4.059 0.113 1.00 0.00 C ATOM 254 O CYS A 18 2.594 4.369 1.182 1.00 0.00 O ATOM 255 CB CYS A 18 5.476 3.344 0.451 1.00 0.00 C ATOM 256 SG CYS A 18 7.251 3.582 0.109 1.00 0.00 S ATOM 0 H CYS A 18 4.641 5.943 1.258 1.00 0.00 H new ATOM 0 HA CYS A 18 4.691 4.420 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.321 3.345 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.175 2.362 0.087 1.00 0.00 H new ATOM 261 N CYS A 19 2.472 3.387 -0.846 1.00 0.00 N ATOM 262 CA CYS A 19 1.072 2.964 -0.689 1.00 0.00 C ATOM 263 C CYS A 19 0.943 1.454 -0.837 1.00 0.00 C ATOM 264 O CYS A 19 1.663 0.838 -1.623 1.00 0.00 O ATOM 265 CB CYS A 19 0.170 3.625 -1.726 1.00 0.00 C ATOM 266 SG CYS A 19 -1.604 3.311 -1.460 1.00 0.00 S ATOM 0 H CYS A 19 2.894 3.124 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 19 0.761 3.270 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.345 4.701 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.449 3.268 -2.717 1.00 0.00 H new ATOM 271 N PHE A 20 0.010 0.858 -0.099 1.00 0.00 N ATOM 272 CA PHE A 20 -0.203 -0.592 -0.197 1.00 0.00 C ATOM 273 C PHE A 20 -1.676 -0.978 -0.060 1.00 0.00 C ATOM 274 O PHE A 20 -2.397 -0.454 0.786 1.00 0.00 O ATOM 275 CB PHE A 20 0.606 -1.375 0.850 1.00 0.00 C ATOM 276 CG PHE A 20 1.739 -0.627 1.505 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.520 0.540 2.222 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.028 -1.126 1.429 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.569 1.189 2.845 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.079 -0.476 2.044 1.00 0.00 C ATOM 281 CZ PHE A 20 3.849 0.683 2.754 1.00 0.00 C ATOM 0 H PHE A 20 -0.601 1.339 0.561 1.00 0.00 H new ATOM 0 HA PHE A 20 0.145 -0.861 -1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.077 -1.714 1.629 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.013 -2.266 0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.521 0.945 2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.214 -2.037 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.386 2.095 3.404 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.080 -0.875 1.969 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.669 1.193 3.238 1.00 0.00 H new ATOM 291 N ILE A 21 -2.088 -1.937 -0.889 1.00 0.00 N ATOM 292 CA ILE A 21 -3.456 -2.468 -0.879 1.00 0.00 C ATOM 293 C ILE A 21 -3.440 -3.885 -0.326 1.00 0.00 C ATOM 294 O ILE A 21 -2.755 -4.751 -0.877 1.00 0.00 O ATOM 295 CB ILE A 21 -4.064 -2.490 -2.296 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.726 -1.199 -3.049 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.571 -2.688 -2.220 1.00 0.00 C ATOM 298 CD1 ILE A 21 -2.800 -1.412 -4.227 1.00 0.00 C ATOM 0 H ILE A 21 -1.484 -2.370 -1.588 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.067 -1.818 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.632 -3.326 -2.845 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.650 -0.741 -3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.265 -0.494 -2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.987 -2.702 -3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.789 -3.634 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.017 -1.870 -1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.604 -0.456 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.861 -1.842 -3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.268 -2.092 -4.939 1.00 0.00 H new ATOM 310 N CYS A 22 -4.162 -4.138 0.776 1.00 0.00 N ATOM 311 CA CYS A 22 -4.151 -5.481 1.351 1.00 0.00 C ATOM 312 C CYS A 22 -5.474 -6.228 1.158 1.00 0.00 C ATOM 313 O CYS A 22 -6.396 -5.730 0.505 1.00 0.00 O ATOM 314 CB CYS A 22 -3.768 -5.472 2.835 1.00 0.00 C ATOM 315 SG CYS A 22 -2.181 -4.651 3.183 1.00 0.00 S ATOM 0 H CYS A 22 -4.739 -3.456 1.268 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.383 -6.021 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.555 -4.973 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.720 -6.500 3.194 1.00 0.00 H new ATOM 320 N ARG A 23 -5.546 -7.436 1.737 1.00 0.00 N ATOM 321 CA ARG A 23 -6.714 -8.290 1.650 1.00 0.00 C ATOM 322 C ARG A 23 -6.724 -9.196 2.887 1.00 0.00 C ATOM 323 O ARG A 23 -6.720 -10.427 2.758 1.00 0.00 O ATOM 324 CB ARG A 23 -6.640 -9.141 0.377 1.00 0.00 C ATOM 325 CG ARG A 23 -7.959 -9.228 -0.377 1.00 0.00 C ATOM 326 CD ARG A 23 -9.094 -9.687 0.525 1.00 0.00 C ATOM 327 NE ARG A 23 -9.658 -10.963 0.088 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.146 -12.150 0.407 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.059 -12.231 1.164 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.724 -13.260 -0.031 1.00 0.00 N ATOM 0 H ARG A 23 -4.783 -7.840 2.280 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.624 -7.692 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.880 -8.725 -0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.316 -10.147 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.202 -8.253 -0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.855 -9.920 -1.212 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.729 -9.783 1.547 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.877 -8.929 0.536 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.494 -10.943 -0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.611 -11.381 1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.672 -13.144 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.560 -13.204 -0.612 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.332 -14.170 0.213 1.00 0.00 H new ATOM 344 N GLY A 24 -6.673 -8.586 4.091 1.00 0.00 N ATOM 345 CA GLY A 24 -6.644 -9.359 5.313 1.00 0.00 C ATOM 346 C GLY A 24 -5.289 -9.321 5.993 1.00 0.00 C ATOM 347 O GLY A 24 -4.966 -10.214 6.776 1.00 0.00 O ATOM 0 H GLY A 24 -6.652 -7.575 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.401 -8.978 5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.906 -10.393 5.091 1.00 0.00 H new ATOM 351 N ALA A 25 -4.480 -8.300 5.695 1.00 0.00 N ATOM 352 CA ALA A 25 -3.152 -8.206 6.301 1.00 0.00 C ATOM 353 C ALA A 25 -2.887 -6.815 6.891 1.00 0.00 C ATOM 354 O ALA A 25 -3.823 -6.083 7.209 1.00 0.00 O ATOM 355 CB ALA A 25 -2.088 -8.564 5.275 1.00 0.00 C ATOM 0 H ALA A 25 -4.715 -7.543 5.052 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.110 -8.917 7.126 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.102 -8.492 5.733 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.251 -9.582 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.148 -7.875 4.433 1.00 0.00 H new ATOM 361 N ALA A 26 -1.604 -6.459 7.043 1.00 0.00 N ATOM 362 CA ALA A 26 -1.229 -5.161 7.603 1.00 0.00 C ATOM 363 C ALA A 26 0.062 -4.645 6.967 1.00 0.00 C ATOM 364 O ALA A 26 0.659 -5.318 6.127 1.00 0.00 O ATOM 365 CB ALA A 26 -1.072 -5.275 9.113 1.00 0.00 C ATOM 0 H ALA A 26 -0.814 -7.051 6.786 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.021 -4.445 7.382 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.793 -4.305 9.524 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.015 -5.598 9.554 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.295 -6.004 9.344 1.00 0.00 H new ATOM 371 N PRO A 27 0.510 -3.435 7.352 1.00 0.00 N ATOM 372 CA PRO A 27 1.729 -2.834 6.807 1.00 0.00 C ATOM 373 C PRO A 27 3.001 -3.357 7.466 1.00 0.00 C ATOM 374 O PRO A 27 3.161 -3.273 8.684 1.00 0.00 O ATOM 375 CB PRO A 27 1.547 -1.352 7.124 1.00 0.00 C ATOM 376 CG PRO A 27 0.744 -1.332 8.379 1.00 0.00 C ATOM 377 CD PRO A 27 -0.143 -2.552 8.341 1.00 0.00 C ATOM 0 HA PRO A 27 1.852 -3.062 5.748 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.507 -0.855 7.260 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.032 -0.834 6.315 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.393 -1.351 9.255 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.148 -0.421 8.444 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.210 -3.028 9.319 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.159 -2.298 8.040 1.00 0.00 H new ATOM 385 N LEU A 28 3.912 -3.883 6.651 1.00 0.00 N ATOM 386 CA LEU A 28 5.185 -4.402 7.159 1.00 0.00 C ATOM 387 C LEU A 28 6.112 -3.270 7.622 1.00 0.00 C ATOM 388 O LEU A 28 6.846 -3.433 8.597 1.00 0.00 O ATOM 389 CB LEU A 28 5.884 -5.236 6.083 1.00 0.00 C ATOM 390 CG LEU A 28 6.842 -6.304 6.612 1.00 0.00 C ATOM 391 CD1 LEU A 28 7.081 -7.376 5.560 1.00 0.00 C ATOM 392 CD2 LEU A 28 8.158 -5.673 7.041 1.00 0.00 C ATOM 0 H LEU A 28 3.796 -3.962 5.641 1.00 0.00 H new ATOM 0 HA LEU A 28 4.964 -5.032 8.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.124 -5.722 5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.439 -4.564 5.428 1.00 0.00 H new ATOM 0 HG LEU A 28 6.386 -6.775 7.483 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.765 -8.127 5.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.134 -7.849 5.300 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.516 -6.922 4.670 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.828 -6.447 7.415 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.619 -5.176 6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.972 -4.943 7.829 1.00 0.00 H new ATOM 404 N PRO A 29 6.104 -2.107 6.933 1.00 0.00 N ATOM 405 CA PRO A 29 6.959 -0.969 7.295 1.00 0.00 C ATOM 406 C PRO A 29 6.970 -0.685 8.796 1.00 0.00 C ATOM 407 O PRO A 29 6.193 -1.264 9.555 1.00 0.00 O ATOM 408 CB PRO A 29 6.328 0.191 6.530 1.00 0.00 C ATOM 409 CG PRO A 29 5.753 -0.445 5.314 1.00 0.00 C ATOM 410 CD PRO A 29 5.274 -1.805 5.746 1.00 0.00 C ATOM 0 HA PRO A 29 8.005 -1.150 7.047 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.559 0.687 7.122 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.069 0.948 6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.932 0.149 4.914 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.501 -0.527 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.212 -1.796 5.991 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.414 -2.547 4.960 1.00 0.00 H new ATOM 418 N SER A 30 7.870 0.201 9.216 1.00 0.00 N ATOM 419 CA SER A 30 7.999 0.553 10.633 1.00 0.00 C ATOM 420 C SER A 30 8.520 1.995 10.824 1.00 0.00 C ATOM 421 O SER A 30 8.093 2.677 11.755 1.00 0.00 O ATOM 422 CB SER A 30 8.955 -0.424 11.319 1.00 0.00 C ATOM 423 OG SER A 30 10.078 -0.700 10.500 1.00 0.00 O ATOM 0 H SER A 30 8.520 0.689 8.600 1.00 0.00 H new ATOM 0 HA SER A 30 7.007 0.491 11.081 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.288 -0.005 12.269 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.430 -1.352 11.546 1.00 0.00 H new ATOM 0 HG SER A 30 10.271 0.078 9.936 1.00 0.00 H new ATOM 429 N GLU A 31 9.454 2.468 9.960 1.00 0.00 N ATOM 430 CA GLU A 31 9.997 3.824 10.101 1.00 0.00 C ATOM 431 C GLU A 31 9.082 4.872 9.465 1.00 0.00 C ATOM 432 O GLU A 31 9.552 5.908 8.994 1.00 0.00 O ATOM 433 CB GLU A 31 11.385 3.898 9.462 1.00 0.00 C ATOM 434 CG GLU A 31 11.403 3.483 8.000 1.00 0.00 C ATOM 435 CD GLU A 31 11.908 2.067 7.802 1.00 0.00 C ATOM 436 OE1 GLU A 31 11.427 1.161 8.515 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.784 1.864 6.936 1.00 0.00 O ATOM 0 H GLU A 31 9.834 1.936 9.177 1.00 0.00 H new ATOM 0 HA GLU A 31 10.067 4.042 11.167 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.761 4.918 9.547 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.068 3.259 10.021 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.396 3.566 7.590 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.034 4.172 7.438 1.00 0.00 H new ATOM 444 N GLY A 32 7.778 4.611 9.467 1.00 0.00 N ATOM 445 CA GLY A 32 6.830 5.572 8.894 1.00 0.00 C ATOM 446 C GLY A 32 5.412 5.331 9.373 1.00 0.00 C ATOM 447 O GLY A 32 5.106 4.263 9.902 1.00 0.00 O ATOM 0 H GLY A 32 7.357 3.764 9.848 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.135 6.584 9.161 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.861 5.506 7.806 1.00 0.00 H new ATOM 451 N GLU A 33 4.544 6.324 9.193 1.00 0.00 N ATOM 452 CA GLU A 33 3.150 6.196 9.625 1.00 0.00 C ATOM 453 C GLU A 33 2.248 5.865 8.431 1.00 0.00 C ATOM 454 O GLU A 33 2.749 5.501 7.369 1.00 0.00 O ATOM 455 CB GLU A 33 2.684 7.484 10.308 1.00 0.00 C ATOM 456 CG GLU A 33 2.654 8.689 9.382 1.00 0.00 C ATOM 457 CD GLU A 33 3.002 9.981 10.096 1.00 0.00 C ATOM 458 OE1 GLU A 33 3.810 9.934 11.048 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.468 11.039 9.703 1.00 0.00 O ATOM 0 H GLU A 33 4.775 7.217 8.757 1.00 0.00 H new ATOM 0 HA GLU A 33 3.083 5.379 10.344 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.686 7.327 10.718 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.344 7.699 11.148 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.355 8.531 8.563 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.662 8.778 8.940 1.00 0.00 H new ATOM 466 N CYS A 34 0.920 5.988 8.590 1.00 0.00 N ATOM 467 CA CYS A 34 0.006 5.681 7.486 1.00 0.00 C ATOM 468 C CYS A 34 -1.368 6.310 7.688 1.00 0.00 C ATOM 469 O CYS A 34 -1.752 6.666 8.802 1.00 0.00 O ATOM 470 CB CYS A 34 -0.135 4.163 7.320 1.00 0.00 C ATOM 471 SG CYS A 34 0.362 3.538 5.681 1.00 0.00 S ATOM 0 H CYS A 34 0.467 6.291 9.452 1.00 0.00 H new ATOM 0 HA CYS A 34 0.436 6.109 6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.467 3.668 8.082 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.173 3.884 7.503 1.00 0.00 H new ATOM 476 N ASN A 35 -2.097 6.437 6.585 1.00 0.00 N ATOM 477 CA ASN A 35 -3.439 7.017 6.596 1.00 0.00 C ATOM 478 C ASN A 35 -4.379 6.206 5.700 1.00 0.00 C ATOM 479 O ASN A 35 -3.943 5.291 5.001 1.00 0.00 O ATOM 480 CB ASN A 35 -3.387 8.473 6.124 1.00 0.00 C ATOM 481 CG ASN A 35 -3.702 9.452 7.238 1.00 0.00 C ATOM 482 OD1 ASN A 35 -4.548 10.433 6.942 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 -3.191 9.329 8.351 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.779 6.143 5.662 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.822 6.989 7.616 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.396 8.688 5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.097 8.614 5.309 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.546 8.560 8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.412 9.996 9.090 1.00 0.00 H new ATOM 490 N PRO A 36 -5.687 6.526 5.714 1.00 0.00 N ATOM 491 CA PRO A 36 -6.683 5.813 4.905 1.00 0.00 C ATOM 492 C PRO A 36 -6.634 6.192 3.426 1.00 0.00 C ATOM 493 O PRO A 36 -6.544 7.369 3.076 1.00 0.00 O ATOM 494 CB PRO A 36 -8.009 6.252 5.524 1.00 0.00 C ATOM 495 CG PRO A 36 -7.736 7.608 6.076 1.00 0.00 C ATOM 496 CD PRO A 36 -6.299 7.597 6.526 1.00 0.00 C ATOM 0 HA PRO A 36 -6.517 4.736 4.918 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.804 6.280 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.329 5.563 6.306 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.901 8.376 5.321 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.403 7.831 6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.817 8.558 6.350 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.215 7.389 7.593 1.00 0.00 H new ATOM 504 N HIS A 37 -6.699 5.180 2.563 1.00 0.00 N ATOM 505 CA HIS A 37 -6.669 5.392 1.113 1.00 0.00 C ATOM 506 C HIS A 37 -7.143 4.126 0.395 1.00 0.00 C ATOM 507 O HIS A 37 -6.365 3.198 0.185 1.00 0.00 O ATOM 508 CB HIS A 37 -5.253 5.762 0.662 1.00 0.00 C ATOM 509 CG HIS A 37 -5.175 6.197 -0.766 1.00 0.00 C ATOM 510 ND1 HIS A 37 -5.225 7.433 -1.319 1.00 0.00 N flip ATOM 511 CD2 HIS A 37 -5.028 5.316 -1.815 1.00 0.00 C flip ATOM 512 CE1 HIS A 37 -5.107 7.274 -2.677 1.00 0.00 C flip ATOM 513 NE2 HIS A 37 -4.989 5.989 -2.950 1.00 0.00 N flip ATOM 0 H HIS A 37 -6.773 4.202 2.842 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.338 6.214 0.859 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.875 6.562 1.298 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.598 4.903 0.808 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.331 8.316 -0.820 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.956 4.242 -1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.110 8.072 -3.405 1.00 0.00 H new ATOM 522 N PRO A 38 -8.439 4.060 0.031 1.00 0.00 N ATOM 523 CA PRO A 38 -9.032 2.896 -0.633 1.00 0.00 C ATOM 524 C PRO A 38 -8.129 2.246 -1.687 1.00 0.00 C ATOM 525 O PRO A 38 -7.498 1.223 -1.414 1.00 0.00 O ATOM 526 CB PRO A 38 -10.322 3.451 -1.268 1.00 0.00 C ATOM 527 CG PRO A 38 -10.363 4.909 -0.924 1.00 0.00 C ATOM 528 CD PRO A 38 -9.448 5.099 0.252 1.00 0.00 C ATOM 0 HA PRO A 38 -9.205 2.090 0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.318 3.306 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.200 2.935 -0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.038 5.516 -1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.378 5.221 -0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.008 6.096 0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.970 4.965 1.200 1.00 0.00 H new ATOM 536 N THR A 39 -8.097 2.816 -2.895 1.00 0.00 N ATOM 537 CA THR A 39 -7.293 2.253 -3.991 1.00 0.00 C ATOM 538 C THR A 39 -7.357 3.156 -5.240 1.00 0.00 C ATOM 539 O THR A 39 -7.697 2.683 -6.326 1.00 0.00 O ATOM 540 CB THR A 39 -7.837 0.867 -4.348 1.00 0.00 C ATOM 541 OG1 THR A 39 -7.216 0.371 -5.521 1.00 0.00 O ATOM 542 CG2 THR A 39 -9.332 0.853 -4.579 1.00 0.00 C ATOM 0 H THR A 39 -8.613 3.661 -3.141 1.00 0.00 H new ATOM 0 HA THR A 39 -6.256 2.184 -3.663 1.00 0.00 H new ATOM 0 HB THR A 39 -7.613 0.238 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.430 0.957 -6.277 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.652 -0.159 -4.828 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.843 1.183 -3.675 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.579 1.524 -5.401 1.00 0.00 H new ATOM 550 N ALA A 40 -7.046 4.453 -5.095 1.00 0.00 N ATOM 551 CA ALA A 40 -7.096 5.382 -6.235 1.00 0.00 C ATOM 552 C ALA A 40 -6.158 4.944 -7.357 1.00 0.00 C ATOM 553 O ALA A 40 -5.397 3.989 -7.202 1.00 0.00 O ATOM 554 CB ALA A 40 -6.741 6.786 -5.768 1.00 0.00 C ATOM 0 H ALA A 40 -6.761 4.878 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.110 5.377 -6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.779 7.472 -6.615 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.453 7.108 -5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.736 6.786 -5.346 1.00 0.00 H new ATOM 560 N PRO A 41 -6.200 5.643 -8.512 1.00 0.00 N ATOM 561 CA PRO A 41 -5.348 5.319 -9.664 1.00 0.00 C ATOM 562 C PRO A 41 -3.860 5.543 -9.390 1.00 0.00 C ATOM 563 O PRO A 41 -3.030 5.331 -10.267 1.00 0.00 O ATOM 564 CB PRO A 41 -5.837 6.272 -10.758 1.00 0.00 C ATOM 565 CG PRO A 41 -6.480 7.397 -10.027 1.00 0.00 C ATOM 566 CD PRO A 41 -7.082 6.794 -8.790 1.00 0.00 C ATOM 0 HA PRO A 41 -5.426 4.265 -9.929 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.010 6.623 -11.375 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.544 5.778 -11.425 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.750 8.165 -9.772 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.244 7.875 -10.640 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.093 7.502 -7.961 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.113 6.481 -8.955 1.00 0.00 H new ATOM 574 N TRP A 42 -3.526 5.955 -8.171 1.00 0.00 N ATOM 575 CA TRP A 42 -2.134 6.182 -7.792 1.00 0.00 C ATOM 576 C TRP A 42 -1.546 4.885 -7.223 1.00 0.00 C ATOM 577 O TRP A 42 -0.540 4.383 -7.731 1.00 0.00 O ATOM 578 CB TRP A 42 -2.042 7.300 -6.747 1.00 0.00 C ATOM 579 CG TRP A 42 -0.633 7.677 -6.387 1.00 0.00 C ATOM 580 CD1 TRP A 42 0.036 8.806 -6.766 1.00 0.00 C ATOM 581 CD2 TRP A 42 0.280 6.927 -5.574 1.00 0.00 C ATOM 582 NE1 TRP A 42 1.307 8.802 -6.240 1.00 0.00 N ATOM 583 CE2 TRP A 42 1.479 7.657 -5.505 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.200 5.709 -4.899 1.00 0.00 C ATOM 585 CZ2 TRP A 42 2.586 7.205 -4.787 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.296 5.263 -4.191 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.475 6.004 -4.138 1.00 0.00 C ATOM 0 H TRP A 42 -4.200 6.139 -7.428 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.568 6.484 -8.673 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.559 8.182 -7.125 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.566 6.986 -5.845 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.373 9.588 -7.388 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.007 9.531 -6.375 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.707 5.124 -4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.498 7.782 -4.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.240 4.320 -3.667 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.315 5.625 -3.576 1.00 0.00 H new ATOM 598 N CYS A 43 -2.184 4.318 -6.173 1.00 0.00 N ATOM 599 CA CYS A 43 -1.692 3.071 -5.593 1.00 0.00 C ATOM 600 C CYS A 43 -1.813 1.941 -6.629 1.00 0.00 C ATOM 601 O CYS A 43 -0.971 1.045 -6.659 1.00 0.00 O ATOM 602 CB CYS A 43 -2.474 2.736 -4.317 1.00 0.00 C ATOM 603 SG CYS A 43 -2.497 4.096 -3.104 1.00 0.00 S ATOM 0 H CYS A 43 -3.018 4.701 -5.728 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.642 3.184 -5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.499 2.480 -4.585 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.036 1.852 -3.853 1.00 0.00 H new ATOM 608 N ARG A 44 -2.846 1.982 -7.505 1.00 0.00 N ATOM 609 CA ARG A 44 -2.991 0.946 -8.525 1.00 0.00 C ATOM 610 C ARG A 44 -2.012 1.197 -9.689 1.00 0.00 C ATOM 611 O ARG A 44 -1.375 0.258 -10.167 1.00 0.00 O ATOM 612 CB ARG A 44 -4.426 0.926 -9.053 1.00 0.00 C ATOM 613 CG ARG A 44 -4.818 -0.394 -9.699 1.00 0.00 C ATOM 614 CD ARG A 44 -6.252 -0.774 -9.367 1.00 0.00 C ATOM 615 NE ARG A 44 -6.458 -2.219 -9.408 1.00 0.00 N ATOM 616 CZ ARG A 44 -7.654 -2.795 -9.507 1.00 0.00 C ATOM 617 NH1 ARG A 44 -8.753 -2.052 -9.575 1.00 0.00 N ATOM 618 NH2 ARG A 44 -7.753 -4.117 -9.539 1.00 0.00 N ATOM 0 H ARG A 44 -3.566 2.704 -7.518 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.762 -0.019 -8.073 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.110 1.136 -8.231 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.548 1.728 -9.781 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.701 -0.320 -10.780 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.144 -1.181 -9.359 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.506 -0.399 -8.375 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.928 -0.291 -10.073 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.637 -2.823 -9.358 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.683 -1.035 -9.551 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.667 -2.499 -9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.913 -4.693 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.670 -4.558 -9.615 1.00 0.00 H new ATOM 632 N GLU A 45 -1.894 2.461 -10.164 1.00 0.00 N ATOM 633 CA GLU A 45 -0.986 2.766 -11.285 1.00 0.00 C ATOM 634 C GLU A 45 0.509 2.526 -10.946 1.00 0.00 C ATOM 635 O GLU A 45 1.308 2.393 -11.873 1.00 0.00 O ATOM 636 CB GLU A 45 -1.163 4.222 -11.718 1.00 0.00 C ATOM 637 CG GLU A 45 -0.248 4.634 -12.862 1.00 0.00 C ATOM 638 CD GLU A 45 -0.849 5.726 -13.725 1.00 0.00 C ATOM 639 OE1 GLU A 45 -1.707 5.407 -14.575 1.00 0.00 O ATOM 640 OE2 GLU A 45 -0.462 6.901 -13.550 1.00 0.00 O ATOM 0 H GLU A 45 -2.404 3.264 -9.796 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.255 2.082 -12.090 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.199 4.379 -12.018 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.976 4.872 -10.863 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.703 4.979 -12.456 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.033 3.764 -13.482 1.00 0.00 H new ATOM 647 N GLY A 46 0.923 2.469 -9.648 1.00 0.00 N ATOM 648 CA GLY A 46 2.365 2.243 -9.384 1.00 0.00 C ATOM 649 C GLY A 46 2.634 0.914 -8.714 1.00 0.00 C ATOM 650 O GLY A 46 3.760 0.418 -8.744 1.00 0.00 O ATOM 0 H GLY A 46 0.326 2.569 -8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.914 2.289 -10.325 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.745 3.047 -8.753 1.00 0.00 H new ATOM 654 N ALA A 47 1.605 0.322 -8.120 1.00 0.00 N ATOM 655 CA ALA A 47 1.764 -0.969 -7.463 1.00 0.00 C ATOM 656 C ALA A 47 1.409 -2.097 -8.417 1.00 0.00 C ATOM 657 O ALA A 47 0.409 -2.789 -8.243 1.00 0.00 O ATOM 658 CB ALA A 47 0.923 -1.039 -6.196 1.00 0.00 C ATOM 0 H ALA A 47 0.662 0.710 -8.080 1.00 0.00 H new ATOM 0 HA ALA A 47 2.809 -1.083 -7.175 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.058 -2.012 -5.723 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.236 -0.254 -5.508 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.128 -0.901 -6.449 1.00 0.00 H new ATOM 664 N VAL A 48 2.243 -2.269 -9.435 1.00 0.00 N ATOM 665 CA VAL A 48 2.031 -3.319 -10.433 1.00 0.00 C ATOM 666 C VAL A 48 2.708 -4.632 -10.022 1.00 0.00 C ATOM 667 O VAL A 48 3.104 -5.424 -10.876 1.00 0.00 O ATOM 668 CB VAL A 48 2.572 -2.893 -11.811 1.00 0.00 C ATOM 669 CG1 VAL A 48 1.751 -1.744 -12.376 1.00 0.00 C ATOM 670 CG2 VAL A 48 4.041 -2.511 -11.713 1.00 0.00 C ATOM 0 H VAL A 48 3.073 -1.697 -9.594 1.00 0.00 H new ATOM 0 HA VAL A 48 0.954 -3.477 -10.496 1.00 0.00 H new ATOM 0 HB VAL A 48 2.485 -3.739 -12.492 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.148 -1.457 -13.350 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.713 -2.058 -12.486 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.802 -0.892 -11.698 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.406 -2.213 -12.696 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.155 -1.681 -11.016 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.616 -3.365 -11.356 1.00 0.00 H new ATOM 680 N GLU A 49 2.834 -4.860 -8.712 1.00 0.00 N ATOM 681 CA GLU A 49 3.459 -6.082 -8.201 1.00 0.00 C ATOM 682 C GLU A 49 2.774 -6.527 -6.911 1.00 0.00 C ATOM 683 O GLU A 49 2.530 -5.715 -6.020 1.00 0.00 O ATOM 684 CB GLU A 49 4.953 -5.854 -7.955 1.00 0.00 C ATOM 685 CG GLU A 49 5.250 -4.990 -6.739 1.00 0.00 C ATOM 686 CD GLU A 49 4.784 -3.558 -6.913 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.183 -2.920 -7.910 1.00 0.00 O ATOM 688 OE2 GLU A 49 4.020 -3.073 -6.052 1.00 0.00 O ATOM 0 H GLU A 49 2.513 -4.217 -7.989 1.00 0.00 H new ATOM 0 HA GLU A 49 3.345 -6.868 -8.947 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.443 -6.820 -7.831 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.390 -5.386 -8.837 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.765 -5.422 -5.864 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.323 -4.998 -6.545 1.00 0.00 H new ATOM 695 N TRP A 50 2.457 -7.813 -6.819 1.00 0.00 N ATOM 696 CA TRP A 50 1.783 -8.347 -5.634 1.00 0.00 C ATOM 697 C TRP A 50 2.772 -8.948 -4.638 1.00 0.00 C ATOM 698 O TRP A 50 3.943 -9.160 -4.951 1.00 0.00 O ATOM 699 CB TRP A 50 0.757 -9.404 -6.045 1.00 0.00 C ATOM 700 CG TRP A 50 -0.550 -8.821 -6.491 1.00 0.00 C ATOM 701 CD1 TRP A 50 -0.943 -8.578 -7.776 1.00 0.00 C ATOM 702 CD2 TRP A 50 -1.635 -8.406 -5.654 1.00 0.00 C ATOM 703 NE1 TRP A 50 -2.206 -8.037 -7.788 1.00 0.00 N ATOM 704 CE2 TRP A 50 -2.652 -7.922 -6.498 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.846 -8.397 -4.272 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -3.860 -7.434 -6.005 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -3.045 -7.913 -3.783 1.00 0.00 C ATOM 708 CH2 TRP A 50 -4.039 -7.438 -4.648 1.00 0.00 C ATOM 0 H TRP A 50 2.653 -8.504 -7.543 1.00 0.00 H new ATOM 0 HA TRP A 50 1.278 -7.515 -5.142 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.172 -10.008 -6.852 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.580 -10.074 -5.204 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.348 -8.781 -8.654 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.727 -7.765 -8.622 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.085 -8.762 -3.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -4.628 -7.066 -6.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -3.218 -7.901 -2.717 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.966 -7.067 -4.236 1.00 0.00 H new ATOM 719 N VAL A 51 2.275 -9.223 -3.434 1.00 0.00 N ATOM 720 CA VAL A 51 3.088 -9.809 -2.367 1.00 0.00 C ATOM 721 C VAL A 51 2.192 -10.543 -1.369 1.00 0.00 C ATOM 722 O VAL A 51 1.103 -10.071 -1.041 1.00 0.00 O ATOM 723 CB VAL A 51 3.914 -8.738 -1.623 1.00 0.00 C ATOM 724 CG1 VAL A 51 3.006 -7.717 -0.951 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.840 -9.389 -0.606 1.00 0.00 C ATOM 0 H VAL A 51 1.305 -9.048 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 51 3.781 -10.511 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 51 4.525 -8.211 -2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.614 -6.974 -0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.393 -7.223 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.361 -8.222 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.414 -8.619 -0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.248 -9.947 0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.522 -10.069 -1.117 1.00 0.00 H new ATOM 735 N PRO A 52 2.619 -11.724 -0.892 1.00 0.00 N ATOM 736 CA PRO A 52 1.833 -12.526 0.042 1.00 0.00 C ATOM 737 C PRO A 52 2.085 -12.192 1.511 1.00 0.00 C ATOM 738 O PRO A 52 3.202 -12.332 2.009 1.00 0.00 O ATOM 739 CB PRO A 52 2.317 -13.938 -0.267 1.00 0.00 C ATOM 740 CG PRO A 52 3.754 -13.767 -0.635 1.00 0.00 C ATOM 741 CD PRO A 52 3.886 -12.392 -1.247 1.00 0.00 C ATOM 0 HA PRO A 52 0.763 -12.360 -0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 52 2.203 -14.594 0.596 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.748 -14.383 -1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.392 -13.862 0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.067 -14.536 -1.341 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.746 -11.857 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 52 4.020 -12.446 -2.327 1.00 0.00 H new ATOM 749 N TYR A 53 1.024 -11.787 2.207 1.00 0.00 N ATOM 750 CA TYR A 53 1.107 -11.474 3.632 1.00 0.00 C ATOM 751 C TYR A 53 0.473 -12.626 4.416 1.00 0.00 C ATOM 752 O TYR A 53 -0.612 -13.092 4.071 1.00 0.00 O ATOM 753 CB TYR A 53 0.387 -10.151 3.930 1.00 0.00 C ATOM 754 CG TYR A 53 1.200 -9.149 4.728 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.070 -8.260 4.102 1.00 0.00 C ATOM 756 CD2 TYR A 53 1.083 -9.081 6.110 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.799 -7.338 4.837 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.804 -8.164 6.847 1.00 0.00 C ATOM 759 CZ TYR A 53 2.659 -7.296 6.208 1.00 0.00 C ATOM 760 OH TYR A 53 3.379 -6.384 6.942 1.00 0.00 O ATOM 0 H TYR A 53 0.094 -11.668 1.805 1.00 0.00 H new ATOM 0 HA TYR A 53 2.149 -11.358 3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.096 -9.691 2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.532 -10.368 4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.178 -8.289 3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.414 -9.760 6.618 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.473 -6.657 4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.698 -8.128 7.921 1.00 0.00 H new ATOM 0 HH TYR A 53 3.163 -6.486 7.893 1.00 0.00 H new ATOM 770 N SER A 54 1.156 -13.099 5.453 1.00 0.00 N ATOM 771 CA SER A 54 0.644 -14.227 6.262 1.00 0.00 C ATOM 772 C SER A 54 -0.855 -14.061 6.585 1.00 0.00 C ATOM 773 O SER A 54 -1.665 -14.898 6.187 1.00 0.00 O ATOM 774 CB SER A 54 1.441 -14.343 7.562 1.00 0.00 C ATOM 775 OG SER A 54 1.638 -15.699 7.922 1.00 0.00 O ATOM 0 H SER A 54 2.057 -12.732 5.760 1.00 0.00 H new ATOM 0 HA SER A 54 0.764 -15.137 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.407 -13.851 7.445 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.914 -13.824 8.363 1.00 0.00 H new ATOM 0 HG SER A 54 2.152 -15.745 8.755 1.00 0.00 H new ATOM 781 N THR A 55 -1.229 -12.990 7.311 1.00 0.00 N ATOM 782 CA THR A 55 -2.636 -12.767 7.666 1.00 0.00 C ATOM 783 C THR A 55 -3.514 -12.493 6.424 1.00 0.00 C ATOM 784 O THR A 55 -4.717 -12.753 6.470 1.00 0.00 O ATOM 785 CB THR A 55 -2.738 -11.578 8.622 1.00 0.00 C ATOM 786 OG1 THR A 55 -1.525 -11.398 9.331 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.847 -11.723 9.641 1.00 0.00 C ATOM 0 H THR A 55 -0.585 -12.278 7.657 1.00 0.00 H new ATOM 0 HA THR A 55 -3.002 -13.677 8.142 1.00 0.00 H new ATOM 0 HB THR A 55 -2.957 -10.718 7.989 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.610 -10.632 9.936 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.864 -10.846 10.288 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.804 -11.814 9.127 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.673 -12.614 10.244 1.00 0.00 H new ATOM 795 N GLY A 56 -2.948 -11.953 5.313 1.00 0.00 N ATOM 796 CA GLY A 56 -3.796 -11.676 4.144 1.00 0.00 C ATOM 797 C GLY A 56 -2.986 -11.339 2.890 1.00 0.00 C ATOM 798 O GLY A 56 -1.760 -11.273 2.954 1.00 0.00 O ATOM 0 H GLY A 56 -1.962 -11.715 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.424 -12.544 3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.464 -10.846 4.374 1.00 0.00 H new ATOM 802 N GLN A 57 -3.643 -11.129 1.734 1.00 0.00 N ATOM 803 CA GLN A 57 -2.897 -10.806 0.510 1.00 0.00 C ATOM 804 C GLN A 57 -2.791 -9.296 0.334 1.00 0.00 C ATOM 805 O GLN A 57 -3.799 -8.594 0.386 1.00 0.00 O ATOM 806 CB GLN A 57 -3.570 -11.430 -0.714 1.00 0.00 C ATOM 807 CG GLN A 57 -2.596 -11.788 -1.827 1.00 0.00 C ATOM 808 CD GLN A 57 -3.292 -12.353 -3.049 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.123 -13.525 -3.388 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.079 -11.521 -3.720 1.00 0.00 N ATOM 0 H GLN A 57 -4.656 -11.175 1.624 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.894 -11.221 0.604 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.104 -12.329 -0.406 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.314 -10.735 -1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.033 -10.899 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.875 -12.516 -1.454 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.190 -10.558 -3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.572 -11.845 -4.552 1.00 0.00 H new ATOM 819 N CYS A 58 -1.573 -8.785 0.141 1.00 0.00 N ATOM 820 CA CYS A 58 -1.397 -7.339 -0.016 1.00 0.00 C ATOM 821 C CYS A 58 -0.418 -6.992 -1.151 1.00 0.00 C ATOM 822 O CYS A 58 0.012 -7.876 -1.888 1.00 0.00 O ATOM 823 CB CYS A 58 -0.934 -6.736 1.325 1.00 0.00 C ATOM 824 SG CYS A 58 -1.099 -4.922 1.483 1.00 0.00 S ATOM 0 H CYS A 58 -0.714 -9.333 0.090 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.356 -6.904 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.503 -7.205 2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.112 -7.001 1.479 1.00 0.00 H new ATOM 829 N ARG A 59 -0.083 -5.696 -1.306 1.00 0.00 N ATOM 830 CA ARG A 59 0.823 -5.254 -2.364 1.00 0.00 C ATOM 831 C ARG A 59 1.461 -3.925 -1.968 1.00 0.00 C ATOM 832 O ARG A 59 0.762 -2.982 -1.595 1.00 0.00 O ATOM 833 CB ARG A 59 0.043 -5.121 -3.676 1.00 0.00 C ATOM 834 CG ARG A 59 0.638 -4.141 -4.671 1.00 0.00 C ATOM 835 CD ARG A 59 0.180 -4.455 -6.083 1.00 0.00 C ATOM 836 NE ARG A 59 -1.055 -3.755 -6.428 1.00 0.00 N ATOM 837 CZ ARG A 59 -1.846 -4.102 -7.440 1.00 0.00 C ATOM 838 NH1 ARG A 59 -1.538 -5.142 -8.206 1.00 0.00 N ATOM 839 NH2 ARG A 59 -2.949 -3.409 -7.688 1.00 0.00 N ATOM 0 H ARG A 59 -0.430 -4.945 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 59 1.618 -5.986 -2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.020 -6.102 -4.146 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.977 -4.811 -3.447 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.344 -3.125 -4.407 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.726 -4.181 -4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.963 -4.177 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.028 -5.530 -6.184 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.327 -2.953 -5.860 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.691 -5.679 -8.020 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -2.148 -5.403 -8.980 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -3.191 -2.609 -7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -3.555 -3.675 -8.464 1.00 0.00 H new ATOM 853 N THR A 60 2.789 -3.869 -2.022 1.00 0.00 N ATOM 854 CA THR A 60 3.524 -2.664 -1.631 1.00 0.00 C ATOM 855 C THR A 60 4.047 -1.869 -2.826 1.00 0.00 C ATOM 856 O THR A 60 4.696 -2.419 -3.716 1.00 0.00 O ATOM 857 CB THR A 60 4.703 -3.050 -0.737 1.00 0.00 C ATOM 858 OG1 THR A 60 5.464 -1.907 -0.391 1.00 0.00 O ATOM 859 CG2 THR A 60 5.641 -4.047 -1.384 1.00 0.00 C ATOM 0 H THR A 60 3.379 -4.641 -2.332 1.00 0.00 H new ATOM 0 HA THR A 60 2.820 -2.026 -1.096 1.00 0.00 H new ATOM 0 HB THR A 60 4.259 -3.511 0.145 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.000 -1.406 0.312 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.455 -4.279 -0.698 1.00 0.00 H new ATOM 0 HG22 THR A 60 5.095 -4.960 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.049 -3.621 -2.301 1.00 0.00 H new ATOM 867 N THR A 61 3.791 -0.559 -2.813 1.00 0.00 N ATOM 868 CA THR A 61 4.273 0.326 -3.873 1.00 0.00 C ATOM 869 C THR A 61 5.029 1.522 -3.235 1.00 0.00 C ATOM 870 O THR A 61 4.846 1.776 -2.041 1.00 0.00 O ATOM 871 CB THR A 61 3.101 0.811 -4.744 1.00 0.00 C ATOM 872 OG1 THR A 61 3.426 0.711 -6.119 1.00 0.00 O ATOM 873 CG2 THR A 61 2.676 2.245 -4.490 1.00 0.00 C ATOM 0 H THR A 61 3.255 -0.090 -2.083 1.00 0.00 H new ATOM 0 HA THR A 61 4.959 -0.220 -4.520 1.00 0.00 H new ATOM 0 HB THR A 61 2.272 0.159 -4.468 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.797 1.563 -6.430 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.845 2.500 -5.148 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.363 2.353 -3.451 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.514 2.913 -4.688 1.00 0.00 H new ATOM 881 N CYS A 62 5.863 2.275 -3.993 1.00 0.00 N ATOM 882 CA CYS A 62 6.583 3.403 -3.397 1.00 0.00 C ATOM 883 C CYS A 62 6.862 4.493 -4.423 1.00 0.00 C ATOM 884 O CYS A 62 6.651 4.302 -5.621 1.00 0.00 O ATOM 885 CB CYS A 62 7.899 2.920 -2.784 1.00 0.00 C ATOM 886 SG CYS A 62 7.704 2.078 -1.179 1.00 0.00 S ATOM 0 H CYS A 62 6.044 2.122 -4.985 1.00 0.00 H new ATOM 0 HA CYS A 62 5.950 3.827 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.385 2.240 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.564 3.774 -2.656 1.00 0.00 H new ATOM 891 N ILE A 63 7.335 5.640 -3.941 1.00 0.00 N ATOM 892 CA ILE A 63 7.640 6.767 -4.812 1.00 0.00 C ATOM 893 C ILE A 63 8.650 7.717 -4.170 1.00 0.00 C ATOM 894 O ILE A 63 8.709 7.841 -2.940 1.00 0.00 O ATOM 895 CB ILE A 63 6.369 7.567 -5.150 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.764 8.158 -3.873 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.361 6.685 -5.870 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.077 9.490 -4.087 1.00 0.00 C ATOM 0 H ILE A 63 7.515 5.811 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 63 8.067 6.347 -5.723 1.00 0.00 H new ATOM 0 HB ILE A 63 6.636 8.387 -5.816 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.045 7.450 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.553 8.281 -3.131 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.469 7.267 -6.101 1.00 0.00 H new ATOM 0 HG22 ILE A 63 5.800 6.311 -6.795 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.091 5.845 -5.231 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.673 9.847 -3.140 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.797 10.213 -4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.266 9.370 -4.805 1.00 0.00 H new ATOM 910 N PRO A 64 9.445 8.420 -5.000 1.00 0.00 N ATOM 911 CA PRO A 64 10.440 9.379 -4.523 1.00 0.00 C ATOM 912 C PRO A 64 9.784 10.638 -3.967 1.00 0.00 C ATOM 913 O PRO A 64 8.978 11.281 -4.639 1.00 0.00 O ATOM 914 CB PRO A 64 11.269 9.718 -5.773 1.00 0.00 C ATOM 915 CG PRO A 64 10.826 8.758 -6.829 1.00 0.00 C ATOM 916 CD PRO A 64 9.428 8.351 -6.467 1.00 0.00 C ATOM 0 HA PRO A 64 11.040 8.970 -3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.101 10.748 -6.086 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.336 9.615 -5.574 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.853 9.224 -7.814 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.486 7.891 -6.868 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.686 9.024 -6.896 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.193 7.348 -6.823 1.00 0.00 H new ATOM 924 N TYR A 65 10.132 10.980 -2.735 1.00 0.00 N ATOM 925 CA TYR A 65 9.579 12.158 -2.076 1.00 0.00 C ATOM 926 C TYR A 65 10.298 13.425 -2.529 1.00 0.00 C ATOM 927 O TYR A 65 10.610 13.591 -3.708 1.00 0.00 O ATOM 928 CB TYR A 65 9.709 11.986 -0.562 1.00 0.00 C ATOM 929 CG TYR A 65 8.415 12.095 0.208 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.293 12.746 -0.296 1.00 0.00 C ATOM 931 CD2 TYR A 65 8.332 11.532 1.460 1.00 0.00 C ATOM 932 CE1 TYR A 65 6.125 12.820 0.444 1.00 0.00 C ATOM 933 CE2 TYR A 65 7.177 11.597 2.203 1.00 0.00 C ATOM 934 CZ TYR A 65 6.076 12.239 1.696 1.00 0.00 C ATOM 935 OH TYR A 65 4.923 12.289 2.443 1.00 0.00 O ATOM 0 H TYR A 65 10.798 10.456 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 65 8.528 12.259 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.153 11.012 -0.359 1.00 0.00 H new ATOM 0 HB3 TYR A 65 10.403 12.737 -0.185 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.334 13.199 -1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 65 9.194 11.027 1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 65 5.259 13.328 0.045 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.137 11.144 3.183 1.00 0.00 H new ATOM 0 HH TYR A 65 4.147 12.313 1.845 1.00 0.00 H new ATOM 945 N VAL A 66 10.555 14.311 -1.579 1.00 0.00 N ATOM 946 CA VAL A 66 11.240 15.570 -1.863 1.00 0.00 C ATOM 947 C VAL A 66 12.716 15.487 -1.484 1.00 0.00 C ATOM 948 O VAL A 66 13.058 15.161 -0.347 1.00 0.00 O ATOM 949 CB VAL A 66 10.588 16.749 -1.111 1.00 0.00 C ATOM 950 CG1 VAL A 66 10.683 16.550 0.394 1.00 0.00 C ATOM 951 CG2 VAL A 66 11.229 18.066 -1.524 1.00 0.00 C ATOM 0 H VAL A 66 10.300 14.184 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 66 11.153 15.745 -2.935 1.00 0.00 H new ATOM 0 HB VAL A 66 9.532 16.783 -1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 66 10.217 17.394 0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 66 10.170 15.630 0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 66 11.731 16.484 0.687 1.00 0.00 H new ATOM 0 HG21 VAL A 66 10.756 18.886 -0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 66 12.293 18.042 -1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 66 11.097 18.214 -2.596 1.00 0.00 H new ATOM 961 N GLU A 67 13.585 15.783 -2.445 1.00 0.00 N ATOM 962 CA GLU A 67 15.025 15.741 -2.214 1.00 0.00 C ATOM 963 C GLU A 67 15.779 16.385 -3.372 1.00 0.00 C ATOM 964 O GLU A 67 15.584 15.943 -4.524 1.00 0.00 O ATOM 965 CB GLU A 67 15.491 14.296 -2.027 1.00 0.00 C ATOM 966 CG GLU A 67 16.971 14.171 -1.702 1.00 0.00 C ATOM 967 CD GLU A 67 17.255 14.302 -0.218 1.00 0.00 C ATOM 968 OE1 GLU A 67 16.315 14.120 0.585 1.00 0.00 O ATOM 969 OE2 GLU A 67 18.417 14.588 0.141 1.00 0.00 O ATOM 970 OXT GLU A 67 16.559 17.328 -3.118 1.00 0.00 O ATOM 0 H GLU A 67 13.318 16.055 -3.391 1.00 0.00 H new ATOM 0 HA GLU A 67 15.239 16.304 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 67 14.912 13.837 -1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 67 15.279 13.734 -2.936 1.00 0.00 H new ATOM 0 HG2 GLU A 67 17.336 13.206 -2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 67 17.524 14.939 -2.243 1.00 0.00 H new TER 977 GLU A 67