USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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+ -175:sc= 0.542 (180deg=0.486) USER MOD Single : A 5 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.21) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.395 K(o=0.39,f=-0.55) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -40:sc= 0.0661 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -58:sc= 1.35 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 51:sc= 1.09 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.467 -6.487 -2.891 1.00 0.00 N ATOM 2 CA GLY A 1 -7.382 -6.866 -1.476 1.00 0.00 C ATOM 3 C GLY A 1 -7.643 -5.657 -0.595 1.00 0.00 C ATOM 4 O GLY A 1 -8.309 -4.716 -1.015 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.371 -7.336 -3.484 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.387 -6.038 -3.075 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.703 -5.818 -3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.108 -7.649 -1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.396 -7.277 -1.260 1.00 0.00 H new ATOM 10 N GLU A 2 -7.164 -5.661 0.651 1.00 0.00 N ATOM 11 CA GLU A 2 -7.370 -4.523 1.550 1.00 0.00 C ATOM 12 C GLU A 2 -6.804 -3.220 0.981 1.00 0.00 C ATOM 13 O GLU A 2 -7.453 -2.182 1.110 1.00 0.00 O ATOM 14 CB GLU A 2 -7.025 -4.807 3.018 1.00 0.00 C ATOM 15 CG GLU A 2 -5.772 -5.629 3.299 1.00 0.00 C ATOM 16 CD GLU A 2 -6.102 -6.905 4.083 1.00 0.00 C ATOM 17 OE1 GLU A 2 -6.684 -7.837 3.483 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.833 -6.996 5.300 1.00 0.00 O ATOM 0 H GLU A 2 -6.635 -6.432 1.058 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.447 -4.361 1.592 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.922 -3.851 3.531 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.873 -5.321 3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.290 -5.893 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.060 -5.027 3.864 1.00 0.00 H new ATOM 25 N CYS A 3 -5.676 -3.267 0.270 1.00 0.00 N ATOM 26 CA CYS A 3 -5.065 -2.059 -0.257 1.00 0.00 C ATOM 27 C CYS A 3 -5.887 -1.495 -1.421 1.00 0.00 C ATOM 28 O CYS A 3 -6.148 -0.292 -1.450 1.00 0.00 O ATOM 29 CB CYS A 3 -3.625 -2.363 -0.641 1.00 0.00 C ATOM 30 SG CYS A 3 -2.645 -0.910 -1.051 1.00 0.00 S ATOM 0 H CYS A 3 -5.174 -4.127 0.050 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.053 -1.280 0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.145 -2.890 0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.624 -3.040 -1.495 1.00 0.00 H new ATOM 35 N GLU A 4 -6.343 -2.347 -2.346 1.00 0.00 N ATOM 36 CA GLU A 4 -7.307 -1.967 -3.381 1.00 0.00 C ATOM 37 C GLU A 4 -8.567 -1.373 -2.753 1.00 0.00 C ATOM 38 O GLU A 4 -9.054 -0.339 -3.206 1.00 0.00 O ATOM 39 CB GLU A 4 -7.721 -3.179 -4.218 1.00 0.00 C ATOM 40 CG GLU A 4 -6.738 -3.565 -5.316 1.00 0.00 C ATOM 41 CD GLU A 4 -7.289 -4.742 -6.118 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.324 -5.876 -5.585 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.672 -4.583 -7.295 1.00 0.00 O ATOM 0 H GLU A 4 -6.052 -3.323 -2.397 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.820 -1.228 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.855 -4.033 -3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.690 -2.974 -4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.564 -2.715 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.776 -3.831 -4.878 1.00 0.00 H new ATOM 50 N GLN A 5 -9.108 -2.023 -1.718 1.00 0.00 N ATOM 51 CA GLN A 5 -10.371 -1.618 -1.125 1.00 0.00 C ATOM 52 C GLN A 5 -10.260 -0.238 -0.477 1.00 0.00 C ATOM 53 O GLN A 5 -11.233 0.526 -0.521 1.00 0.00 O ATOM 54 CB GLN A 5 -10.847 -2.697 -0.136 1.00 0.00 C ATOM 55 CG GLN A 5 -12.266 -2.461 0.397 1.00 0.00 C ATOM 56 CD GLN A 5 -13.292 -2.415 -0.727 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.858 -3.432 -1.106 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.564 -1.247 -1.293 1.00 0.00 N ATOM 0 H GLN A 5 -8.681 -2.837 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.124 -1.526 -1.908 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.810 -3.669 -0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.155 -2.738 0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.528 -3.255 1.096 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.294 -1.524 0.953 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.089 -0.403 -0.973 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.248 -1.193 -2.048 1.00 0.00 H new ATOM 67 N CYS A 6 -9.095 0.086 0.089 1.00 0.00 N ATOM 68 CA CYS A 6 -8.767 1.427 0.538 1.00 0.00 C ATOM 69 C CYS A 6 -8.735 2.381 -0.651 1.00 0.00 C ATOM 70 O CYS A 6 -9.429 3.396 -0.637 1.00 0.00 O ATOM 71 CB CYS A 6 -7.434 1.423 1.284 1.00 0.00 C ATOM 72 SG CYS A 6 -7.025 3.035 2.002 1.00 0.00 S ATOM 0 H CYS A 6 -8.348 -0.590 0.247 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.535 1.773 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.469 0.676 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.641 1.124 0.599 1.00 0.00 H new ATOM 77 N PHE A 7 -7.976 2.040 -1.697 1.00 0.00 N ATOM 78 CA PHE A 7 -7.889 2.804 -2.938 1.00 0.00 C ATOM 79 C PHE A 7 -9.285 3.197 -3.431 1.00 0.00 C ATOM 80 O PHE A 7 -9.517 4.369 -3.717 1.00 0.00 O ATOM 81 CB PHE A 7 -7.099 2.010 -3.999 1.00 0.00 C ATOM 82 CG PHE A 7 -5.753 2.604 -4.357 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.766 2.738 -3.364 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.475 3.014 -5.677 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.533 3.321 -3.684 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.230 3.588 -5.990 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.263 3.761 -4.988 1.00 0.00 C ATOM 0 H PHE A 7 -7.392 1.204 -1.701 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.345 3.730 -2.749 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.948 0.994 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.702 1.938 -4.904 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.958 2.393 -2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.219 2.887 -6.449 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.781 3.433 -2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.018 3.896 -7.003 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.318 4.230 -5.219 1.00 0.00 H new ATOM 97 N SER A 8 -10.218 2.246 -3.523 1.00 0.00 N ATOM 98 CA SER A 8 -11.572 2.496 -3.998 1.00 0.00 C ATOM 99 C SER A 8 -12.379 3.455 -3.121 1.00 0.00 C ATOM 100 O SER A 8 -13.322 4.069 -3.627 1.00 0.00 O ATOM 101 CB SER A 8 -12.320 1.169 -4.149 1.00 0.00 C ATOM 102 OG SER A 8 -11.728 0.372 -5.155 1.00 0.00 O ATOM 0 H SER A 8 -10.048 1.273 -3.266 1.00 0.00 H new ATOM 0 HA SER A 8 -11.468 2.992 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.312 0.632 -3.201 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.364 1.361 -4.398 1.00 0.00 H new ATOM 0 HG SER A 8 -12.219 -0.472 -5.235 1.00 0.00 H new ATOM 108 N ASP A 9 -12.033 3.628 -1.847 1.00 0.00 N ATOM 109 CA ASP A 9 -12.656 4.599 -0.948 1.00 0.00 C ATOM 110 C ASP A 9 -11.741 5.817 -0.766 1.00 0.00 C ATOM 111 O ASP A 9 -11.595 6.353 0.334 1.00 0.00 O ATOM 112 CB ASP A 9 -13.077 3.928 0.366 1.00 0.00 C ATOM 113 CG ASP A 9 -13.884 4.887 1.243 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.822 5.554 0.737 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.599 5.005 2.452 1.00 0.00 O ATOM 0 H ASP A 9 -11.295 3.085 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.577 4.977 -1.392 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -13.672 3.041 0.150 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.192 3.594 0.907 1.00 0.00 H new ATOM 120 N GLY A 10 -11.110 6.264 -1.856 1.00 0.00 N ATOM 121 CA GLY A 10 -10.313 7.485 -1.885 1.00 0.00 C ATOM 122 C GLY A 10 -8.973 7.321 -1.172 1.00 0.00 C ATOM 123 O GLY A 10 -8.447 8.288 -0.614 1.00 0.00 O ATOM 0 H GLY A 10 -11.141 5.779 -2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.137 7.777 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.874 8.294 -1.417 1.00 0.00 H new ATOM 127 N GLY A 11 -8.423 6.111 -1.164 1.00 0.00 N ATOM 128 CA GLY A 11 -7.092 5.830 -0.658 1.00 0.00 C ATOM 129 C GLY A 11 -6.034 6.355 -1.623 1.00 0.00 C ATOM 130 O GLY A 11 -6.247 6.286 -2.838 1.00 0.00 O ATOM 0 H GLY A 11 -8.904 5.284 -1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.963 6.293 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.967 4.756 -0.521 1.00 0.00 H new ATOM 134 N ASP A 12 -4.925 6.903 -1.111 1.00 0.00 N ATOM 135 CA ASP A 12 -3.771 7.293 -1.930 1.00 0.00 C ATOM 136 C ASP A 12 -2.499 6.577 -1.447 1.00 0.00 C ATOM 137 O ASP A 12 -2.208 5.468 -1.869 1.00 0.00 O ATOM 138 CB ASP A 12 -3.570 8.819 -1.974 1.00 0.00 C ATOM 139 CG ASP A 12 -3.856 9.573 -0.669 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.245 9.275 0.388 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.602 10.575 -0.711 1.00 0.00 O ATOM 0 H ASP A 12 -4.803 7.089 -0.116 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.979 6.978 -2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.540 9.022 -2.269 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.212 9.228 -2.755 1.00 0.00 H new ATOM 146 N CYS A 13 -1.737 7.193 -0.545 1.00 0.00 N ATOM 147 CA CYS A 13 -0.458 6.741 -0.012 1.00 0.00 C ATOM 148 C CYS A 13 -0.405 7.104 1.465 1.00 0.00 C ATOM 149 O CYS A 13 -0.081 6.261 2.307 1.00 0.00 O ATOM 150 CB CYS A 13 0.700 7.393 -0.771 1.00 0.00 C ATOM 151 SG CYS A 13 2.289 7.512 0.103 1.00 0.00 S ATOM 0 H CYS A 13 -2.020 8.085 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.363 5.662 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.860 6.833 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.394 8.399 -1.058 1.00 0.00 H new ATOM 156 N THR A 14 -0.762 8.347 1.805 1.00 0.00 N ATOM 157 CA THR A 14 -0.952 8.724 3.192 1.00 0.00 C ATOM 158 C THR A 14 -2.047 7.833 3.780 1.00 0.00 C ATOM 159 O THR A 14 -1.817 7.152 4.781 1.00 0.00 O ATOM 160 CB THR A 14 -1.314 10.212 3.334 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.463 11.032 2.557 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.168 10.654 4.788 1.00 0.00 C ATOM 0 H THR A 14 -0.922 9.099 1.135 1.00 0.00 H new ATOM 0 HA THR A 14 -0.019 8.582 3.738 1.00 0.00 H new ATOM 0 HB THR A 14 -2.343 10.320 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.722 11.971 2.669 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.427 11.709 4.875 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.835 10.063 5.416 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.138 10.505 5.112 1.00 0.00 H new ATOM 170 N THR A 15 -3.235 7.826 3.164 1.00 0.00 N ATOM 171 CA THR A 15 -4.454 7.470 3.882 1.00 0.00 C ATOM 172 C THR A 15 -4.852 5.999 3.644 1.00 0.00 C ATOM 173 O THR A 15 -6.029 5.653 3.649 1.00 0.00 O ATOM 174 CB THR A 15 -5.501 8.570 3.567 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.298 8.827 4.709 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.361 8.376 2.316 1.00 0.00 C ATOM 0 H THR A 15 -3.373 8.061 2.181 1.00 0.00 H new ATOM 0 HA THR A 15 -4.330 7.471 4.965 1.00 0.00 H new ATOM 0 HB THR A 15 -4.901 9.443 3.311 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.954 9.524 4.500 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.049 9.215 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.718 8.325 1.437 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.929 7.450 2.405 1.00 0.00 H new ATOM 184 N CYS A 16 -3.861 5.104 3.560 1.00 0.00 N ATOM 185 CA CYS A 16 -4.032 3.647 3.576 1.00 0.00 C ATOM 186 C CYS A 16 -2.930 2.999 4.414 1.00 0.00 C ATOM 187 O CYS A 16 -2.538 1.860 4.137 1.00 0.00 O ATOM 188 CB CYS A 16 -4.011 3.080 2.145 1.00 0.00 C ATOM 189 SG CYS A 16 -5.326 3.628 1.050 1.00 0.00 S ATOM 0 H CYS A 16 -2.884 5.384 3.476 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.000 3.419 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.056 3.339 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.049 1.992 2.208 1.00 0.00 H new ATOM 194 N PHE A 17 -2.382 3.719 5.399 1.00 0.00 N ATOM 195 CA PHE A 17 -1.269 3.238 6.208 1.00 0.00 C ATOM 196 C PHE A 17 -1.612 3.153 7.687 1.00 0.00 C ATOM 197 O PHE A 17 -1.161 2.214 8.345 1.00 0.00 O ATOM 198 CB PHE A 17 -0.023 4.109 5.999 1.00 0.00 C ATOM 199 CG PHE A 17 1.235 3.545 6.640 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.533 2.183 6.490 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.103 4.346 7.403 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.642 1.603 7.109 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.233 3.773 8.021 1.00 0.00 C ATOM 204 CZ PHE A 17 3.494 2.397 7.888 1.00 0.00 C ATOM 0 H PHE A 17 -2.702 4.653 5.654 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.056 2.224 5.869 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.149 4.230 4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.213 5.102 6.406 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.888 1.567 5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.904 5.401 7.516 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.842 0.549 6.988 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.902 4.393 8.599 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.346 1.955 8.383 1.00 0.00 H new ATOM 214 N ASN A 18 -2.402 4.099 8.213 1.00 0.00 N ATOM 215 CA ASN A 18 -2.783 4.173 9.626 1.00 0.00 C ATOM 216 C ASN A 18 -1.568 4.132 10.561 1.00 0.00 C ATOM 217 O ASN A 18 -1.655 3.682 11.699 1.00 0.00 O ATOM 218 CB ASN A 18 -3.770 3.033 9.899 1.00 0.00 C ATOM 219 CG ASN A 18 -4.581 3.170 11.179 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.573 4.184 11.882 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.339 2.138 11.494 1.00 0.00 N ATOM 0 H ASN A 18 -2.802 4.851 7.652 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.259 5.131 9.832 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.459 2.961 9.057 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.215 2.095 9.938 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.927 2.173 12.327 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.337 1.305 10.905 1.00 0.00 H new ATOM 228 N ASN A 19 -0.416 4.587 10.073 1.00 0.00 N ATOM 229 CA ASN A 19 0.901 4.355 10.640 1.00 0.00 C ATOM 230 C ASN A 19 1.175 2.909 11.062 1.00 0.00 C ATOM 231 O ASN A 19 1.419 2.626 12.233 1.00 0.00 O ATOM 232 CB ASN A 19 1.287 5.399 11.685 1.00 0.00 C ATOM 233 CG ASN A 19 2.808 5.408 11.825 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.385 4.872 12.765 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.517 6.017 10.887 1.00 0.00 N ATOM 0 H ASN A 19 -0.379 5.156 9.228 1.00 0.00 H new ATOM 0 HA ASN A 19 1.593 4.502 9.810 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.929 6.384 11.386 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.820 5.167 12.642 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.535 6.038 10.950 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.045 6.465 10.102 1.00 0.00 H new ATOM 242 N GLY A 20 1.140 1.992 10.094 1.00 0.00 N ATOM 243 CA GLY A 20 1.637 0.633 10.267 1.00 0.00 C ATOM 244 C GLY A 20 0.587 -0.323 10.831 1.00 0.00 C ATOM 245 O GLY A 20 0.924 -1.342 11.429 1.00 0.00 O ATOM 0 H GLY A 20 0.763 2.176 9.164 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.985 0.255 9.306 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.499 0.650 10.934 1.00 0.00 H new ATOM 249 N THR A 21 -0.696 -0.001 10.673 1.00 0.00 N ATOM 250 CA THR A 21 -1.802 -0.758 11.255 1.00 0.00 C ATOM 251 C THR A 21 -3.066 -0.540 10.396 1.00 0.00 C ATOM 252 O THR A 21 -4.164 -0.300 10.900 1.00 0.00 O ATOM 253 CB THR A 21 -1.860 -0.499 12.774 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.875 -1.200 13.456 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.974 0.975 13.064 1.00 0.00 C ATOM 0 H THR A 21 -1.000 0.806 10.128 1.00 0.00 H new ATOM 0 HA THR A 21 -1.672 -1.839 11.215 1.00 0.00 H new ATOM 0 HB THR A 21 -0.917 -0.888 13.158 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.690 -1.208 12.911 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.013 1.132 14.142 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.108 1.495 12.653 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.883 1.366 12.607 1.00 0.00 H new ATOM 263 N GLY A 22 -2.883 -0.486 9.072 1.00 0.00 N ATOM 264 CA GLY A 22 -3.901 -0.160 8.082 1.00 0.00 C ATOM 265 C GLY A 22 -3.719 -0.968 6.790 1.00 0.00 C ATOM 266 O GLY A 22 -2.799 -1.777 6.684 1.00 0.00 O ATOM 0 H GLY A 22 -1.976 -0.679 8.647 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.889 -0.357 8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.858 0.905 7.854 1.00 0.00 H new ATOM 270 N PRO A 23 -4.561 -0.722 5.775 1.00 0.00 N ATOM 271 CA PRO A 23 -4.963 -1.699 4.760 1.00 0.00 C ATOM 272 C PRO A 23 -3.900 -2.001 3.701 1.00 0.00 C ATOM 273 O PRO A 23 -4.049 -2.937 2.915 1.00 0.00 O ATOM 274 CB PRO A 23 -6.204 -1.086 4.111 1.00 0.00 C ATOM 275 CG PRO A 23 -6.006 0.415 4.275 1.00 0.00 C ATOM 276 CD PRO A 23 -5.274 0.525 5.601 1.00 0.00 C ATOM 0 HA PRO A 23 -5.138 -2.666 5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.283 -1.365 3.060 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.118 -1.423 4.600 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.422 0.836 3.457 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.957 0.947 4.295 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.585 1.370 5.596 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.975 0.690 6.420 1.00 0.00 H new ATOM 284 N CYS A 24 -2.822 -1.222 3.665 1.00 0.00 N ATOM 285 CA CYS A 24 -1.659 -1.525 2.831 1.00 0.00 C ATOM 286 C CYS A 24 -0.380 -1.642 3.672 1.00 0.00 C ATOM 287 O CYS A 24 0.697 -1.821 3.116 1.00 0.00 O ATOM 288 CB CYS A 24 -1.540 -0.487 1.704 1.00 0.00 C ATOM 289 SG CYS A 24 -0.988 -1.128 0.106 1.00 0.00 S ATOM 0 H CYS A 24 -2.729 -0.365 4.211 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.799 -2.501 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.511 -0.011 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.846 0.291 2.023 1.00 0.00 H new ATOM 294 N ALA A 25 -0.463 -1.557 5.005 1.00 0.00 N ATOM 295 CA ALA A 25 0.684 -1.311 5.871 1.00 0.00 C ATOM 296 C ALA A 25 1.795 -2.339 5.742 1.00 0.00 C ATOM 297 O ALA A 25 2.977 -1.976 5.770 1.00 0.00 O ATOM 298 CB ALA A 25 0.228 -1.236 7.328 1.00 0.00 C ATOM 0 H ALA A 25 -1.341 -1.659 5.513 1.00 0.00 H new ATOM 0 HA ALA A 25 1.106 -0.361 5.544 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.090 -1.052 7.970 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.490 -0.424 7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.241 -2.178 7.611 1.00 0.00 H new ATOM 304 N ASN A 26 1.440 -3.614 5.614 1.00 0.00 N ATOM 305 CA ASN A 26 2.454 -4.656 5.577 1.00 0.00 C ATOM 306 C ASN A 26 3.132 -4.724 4.208 1.00 0.00 C ATOM 307 O ASN A 26 4.205 -5.322 4.112 1.00 0.00 O ATOM 308 CB ASN A 26 1.879 -6.005 6.045 1.00 0.00 C ATOM 309 CG ASN A 26 1.764 -6.049 7.570 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.701 -5.018 8.232 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.793 -7.217 8.177 1.00 0.00 N ATOM 0 H ASN A 26 0.478 -3.944 5.536 1.00 0.00 H new ATOM 0 HA ASN A 26 3.241 -4.400 6.287 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.898 -6.162 5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.519 -6.817 5.701 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.763 -7.263 9.196 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.845 -8.076 7.629 1.00 0.00 H new ATOM 318 N CYS A 27 2.592 -4.034 3.191 1.00 0.00 N ATOM 319 CA CYS A 27 3.277 -3.772 1.929 1.00 0.00 C ATOM 320 C CYS A 27 4.398 -2.729 2.077 1.00 0.00 C ATOM 321 O CYS A 27 4.953 -2.337 1.059 1.00 0.00 O ATOM 322 CB CYS A 27 2.300 -3.281 0.836 1.00 0.00 C ATOM 323 SG CYS A 27 0.775 -4.213 0.512 1.00 0.00 S ATOM 0 H CYS A 27 1.652 -3.639 3.230 1.00 0.00 H new ATOM 0 HA CYS A 27 3.713 -4.726 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.011 -2.261 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.856 -3.230 -0.100 1.00 0.00 H new ATOM 328 N LEU A 28 4.691 -2.202 3.280 1.00 0.00 N ATOM 329 CA LEU A 28 5.588 -1.054 3.454 1.00 0.00 C ATOM 330 C LEU A 28 6.852 -1.475 4.194 1.00 0.00 C ATOM 331 O LEU A 28 7.956 -1.247 3.706 1.00 0.00 O ATOM 332 CB LEU A 28 4.924 0.102 4.232 1.00 0.00 C ATOM 333 CG LEU A 28 3.681 0.829 3.676 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.985 2.311 3.472 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.114 0.284 2.375 1.00 0.00 C ATOM 0 H LEU A 28 4.311 -2.562 4.155 1.00 0.00 H new ATOM 0 HA LEU A 28 5.832 -0.698 2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.652 -0.289 5.213 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.691 0.860 4.392 1.00 0.00 H new ATOM 0 HG LEU A 28 2.918 0.658 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.101 2.813 3.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.264 2.760 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.808 2.420 2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.245 0.873 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.872 0.344 1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.818 -0.756 2.514 1.00 0.00 H new ATOM 347 N ALA A 29 6.705 -2.039 5.401 1.00 0.00 N ATOM 348 CA ALA A 29 7.820 -2.271 6.315 1.00 0.00 C ATOM 349 C ALA A 29 8.858 -3.190 5.683 1.00 0.00 C ATOM 350 O ALA A 29 10.013 -2.810 5.508 1.00 0.00 O ATOM 351 CB ALA A 29 7.319 -2.860 7.633 1.00 0.00 C ATOM 0 H ALA A 29 5.804 -2.346 5.767 1.00 0.00 H new ATOM 0 HA ALA A 29 8.294 -1.311 6.521 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.164 -3.026 8.302 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.619 -2.167 8.099 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.817 -3.808 7.440 1.00 0.00 H new ATOM 357 N GLY A 30 8.435 -4.402 5.342 1.00 0.00 N ATOM 358 CA GLY A 30 9.240 -5.349 4.609 1.00 0.00 C ATOM 359 C GLY A 30 8.587 -5.502 3.261 1.00 0.00 C ATOM 360 O GLY A 30 7.731 -6.376 3.123 1.00 0.00 O ATOM 0 H GLY A 30 7.506 -4.752 5.575 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.265 -4.992 4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.286 -6.305 5.130 1.00 0.00 H new ATOM 364 N TYR A 31 8.951 -4.671 2.277 1.00 0.00 N ATOM 365 CA TYR A 31 8.325 -4.767 0.957 1.00 0.00 C ATOM 366 C TYR A 31 9.280 -5.185 -0.177 1.00 0.00 C ATOM 367 O TYR A 31 9.140 -4.720 -1.311 1.00 0.00 O ATOM 368 CB TYR A 31 7.713 -3.371 0.758 1.00 0.00 C ATOM 369 CG TYR A 31 8.521 -2.309 0.033 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.922 -2.271 0.133 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.842 -1.279 -0.638 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.641 -1.302 -0.580 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.543 -0.276 -1.335 1.00 0.00 C ATOM 374 CZ TYR A 31 9.961 -0.299 -1.316 1.00 0.00 C ATOM 375 OH TYR A 31 10.689 0.628 -2.001 1.00 0.00 O ATOM 0 H TYR A 31 9.659 -3.942 2.367 1.00 0.00 H new ATOM 0 HA TYR A 31 7.586 -5.567 0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.775 -3.497 0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.462 -2.978 1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.442 -2.984 0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.762 -1.256 -0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.721 -1.319 -0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.012 0.495 -1.873 1.00 0.00 H new ATOM 0 HH TYR A 31 10.083 1.248 -2.457 1.00 0.00 H new ATOM 385 N PRO A 32 10.073 -6.259 -0.026 1.00 0.00 N ATOM 386 CA PRO A 32 11.013 -6.637 -1.068 1.00 0.00 C ATOM 387 C PRO A 32 10.336 -7.495 -2.150 1.00 0.00 C ATOM 388 O PRO A 32 11.027 -7.959 -3.057 1.00 0.00 O ATOM 389 CB PRO A 32 12.114 -7.431 -0.356 1.00 0.00 C ATOM 390 CG PRO A 32 11.365 -8.075 0.806 1.00 0.00 C ATOM 391 CD PRO A 32 10.351 -7.008 1.184 1.00 0.00 C ATOM 0 HA PRO A 32 11.409 -5.761 -1.581 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.563 -8.177 -1.011 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.920 -6.784 -0.009 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.882 -9.006 0.510 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.031 -8.312 1.635 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.441 -7.460 1.579 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.746 -6.355 1.962 1.00 0.00 H new ATOM 399 N ALA A 33 9.033 -7.780 -2.005 1.00 0.00 N ATOM 400 CA ALA A 33 8.177 -8.436 -2.986 1.00 0.00 C ATOM 401 C ALA A 33 6.950 -7.598 -3.389 1.00 0.00 C ATOM 402 O ALA A 33 6.156 -8.061 -4.210 1.00 0.00 O ATOM 403 CB ALA A 33 7.745 -9.789 -2.414 1.00 0.00 C ATOM 0 H ALA A 33 8.528 -7.543 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 33 8.752 -8.565 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.103 -10.299 -3.132 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.627 -10.399 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.198 -9.633 -1.484 1.00 0.00 H new ATOM 409 N GLY A 34 6.727 -6.414 -2.808 1.00 0.00 N ATOM 410 CA GLY A 34 5.461 -5.699 -2.963 1.00 0.00 C ATOM 411 C GLY A 34 5.188 -5.261 -4.398 1.00 0.00 C ATOM 412 O GLY A 34 4.043 -5.341 -4.839 1.00 0.00 O ATOM 0 H GLY A 34 7.411 -5.932 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.646 -6.339 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.466 -4.821 -2.317 1.00 0.00 H new ATOM 416 N CYS A 35 6.224 -4.897 -5.159 1.00 0.00 N ATOM 417 CA CYS A 35 6.113 -4.595 -6.584 1.00 0.00 C ATOM 418 C CYS A 35 5.654 -5.780 -7.432 1.00 0.00 C ATOM 419 O CYS A 35 5.364 -5.595 -8.615 1.00 0.00 O ATOM 420 CB CYS A 35 7.451 -4.094 -7.148 1.00 0.00 C ATOM 421 SG CYS A 35 8.427 -3.047 -6.041 1.00 0.00 S ATOM 0 H CYS A 35 7.173 -4.803 -4.796 1.00 0.00 H new ATOM 0 HA CYS A 35 5.349 -3.820 -6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.054 -4.959 -7.425 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.252 -3.537 -8.064 1.00 0.00 H new ATOM 426 N SER A 36 5.608 -6.998 -6.890 1.00 0.00 N ATOM 427 CA SER A 36 5.070 -8.160 -7.554 1.00 0.00 C ATOM 428 C SER A 36 3.609 -8.423 -7.161 1.00 0.00 C ATOM 429 O SER A 36 2.901 -9.138 -7.871 1.00 0.00 O ATOM 430 CB SER A 36 6.025 -9.312 -7.227 1.00 0.00 C ATOM 431 OG SER A 36 5.801 -9.940 -5.980 1.00 0.00 O ATOM 0 H SER A 36 5.956 -7.196 -5.952 1.00 0.00 H new ATOM 0 HA SER A 36 5.018 -8.023 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.947 -10.063 -8.014 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.047 -8.933 -7.247 1.00 0.00 H new ATOM 0 HG SER A 36 5.872 -9.277 -5.262 1.00 0.00 H new ATOM 437 N ASN A 37 3.167 -7.857 -6.036 1.00 0.00 N ATOM 438 CA ASN A 37 1.842 -8.023 -5.448 1.00 0.00 C ATOM 439 C ASN A 37 0.938 -6.929 -6.001 1.00 0.00 C ATOM 440 O ASN A 37 1.033 -5.790 -5.540 1.00 0.00 O ATOM 441 CB ASN A 37 1.926 -7.911 -3.906 1.00 0.00 C ATOM 442 CG ASN A 37 1.537 -9.200 -3.221 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.374 -9.911 -2.680 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.256 -9.504 -3.208 1.00 0.00 N ATOM 0 H ASN A 37 3.759 -7.237 -5.483 1.00 0.00 H new ATOM 0 HA ASN A 37 1.441 -9.005 -5.698 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.941 -7.640 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.272 -7.108 -3.565 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.062 -10.352 -2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.418 -8.892 -3.668 1.00 0.00 H new ATOM 451 N SER A 38 0.078 -7.221 -6.978 1.00 0.00 N ATOM 452 CA SER A 38 -0.760 -6.206 -7.624 1.00 0.00 C ATOM 453 C SER A 38 -1.565 -5.369 -6.606 1.00 0.00 C ATOM 454 O SER A 38 -1.680 -4.157 -6.789 1.00 0.00 O ATOM 455 CB SER A 38 -1.679 -6.858 -8.669 1.00 0.00 C ATOM 456 OG SER A 38 -1.587 -6.162 -9.898 1.00 0.00 O ATOM 0 H SER A 38 -0.058 -8.163 -7.344 1.00 0.00 H new ATOM 0 HA SER A 38 -0.095 -5.509 -8.134 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.398 -7.902 -8.811 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.710 -6.850 -8.314 1.00 0.00 H new ATOM 0 HG SER A 38 -2.174 -6.585 -10.558 1.00 0.00 H new ATOM 462 N ASP A 39 -2.048 -5.956 -5.504 1.00 0.00 N ATOM 463 CA ASP A 39 -2.819 -5.244 -4.475 1.00 0.00 C ATOM 464 C ASP A 39 -1.993 -4.124 -3.851 1.00 0.00 C ATOM 465 O ASP A 39 -2.511 -3.037 -3.612 1.00 0.00 O ATOM 466 CB ASP A 39 -3.293 -6.214 -3.379 1.00 0.00 C ATOM 467 CG ASP A 39 -4.108 -5.539 -2.258 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.197 -4.990 -2.528 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.760 -5.717 -1.066 1.00 0.00 O ATOM 0 H ASP A 39 -1.914 -6.946 -5.299 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.691 -4.806 -4.960 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.900 -6.995 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.424 -6.703 -2.939 1.00 0.00 H new ATOM 474 N CYS A 40 -0.698 -4.364 -3.635 1.00 0.00 N ATOM 475 CA CYS A 40 0.214 -3.388 -3.062 1.00 0.00 C ATOM 476 C CYS A 40 0.676 -2.429 -4.158 1.00 0.00 C ATOM 477 O CYS A 40 0.784 -1.231 -3.930 1.00 0.00 O ATOM 478 CB CYS A 40 1.440 -4.110 -2.489 1.00 0.00 C ATOM 479 SG CYS A 40 1.178 -5.318 -1.154 1.00 0.00 S ATOM 0 H CYS A 40 -0.254 -5.255 -3.858 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.294 -2.837 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.938 -4.624 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.132 -3.352 -2.121 1.00 0.00 H new ATOM 484 N THR A 41 0.960 -2.961 -5.345 1.00 0.00 N ATOM 485 CA THR A 41 1.627 -2.309 -6.455 1.00 0.00 C ATOM 486 C THR A 41 1.063 -0.914 -6.726 1.00 0.00 C ATOM 487 O THR A 41 1.853 0.025 -6.816 1.00 0.00 O ATOM 488 CB THR A 41 1.493 -3.244 -7.660 1.00 0.00 C ATOM 489 OG1 THR A 41 2.262 -4.418 -7.483 1.00 0.00 O ATOM 490 CG2 THR A 41 1.916 -2.653 -8.989 1.00 0.00 C ATOM 0 H THR A 41 0.710 -3.925 -5.565 1.00 0.00 H new ATOM 0 HA THR A 41 2.679 -2.139 -6.227 1.00 0.00 H new ATOM 0 HB THR A 41 0.422 -3.445 -7.701 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.062 -4.812 -6.608 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.782 -3.395 -9.776 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.306 -1.777 -9.208 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.965 -2.361 -8.940 1.00 0.00 H new ATOM 498 N ALA A 42 -0.258 -0.751 -6.878 1.00 0.00 N ATOM 499 CA ALA A 42 -0.805 0.544 -7.274 1.00 0.00 C ATOM 500 C ALA A 42 -0.546 1.617 -6.216 1.00 0.00 C ATOM 501 O ALA A 42 -0.270 2.760 -6.583 1.00 0.00 O ATOM 502 CB ALA A 42 -2.303 0.453 -7.558 1.00 0.00 C ATOM 0 H ALA A 42 -0.951 -1.485 -6.735 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.290 0.832 -8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.678 1.434 -7.850 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.478 -0.258 -8.366 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.824 0.118 -6.661 1.00 0.00 H new ATOM 508 N PHE A 43 -0.631 1.244 -4.937 1.00 0.00 N ATOM 509 CA PHE A 43 -0.287 2.092 -3.808 1.00 0.00 C ATOM 510 C PHE A 43 1.214 2.364 -3.828 1.00 0.00 C ATOM 511 O PHE A 43 1.617 3.522 -3.787 1.00 0.00 O ATOM 512 CB PHE A 43 -0.758 1.418 -2.508 1.00 0.00 C ATOM 513 CG PHE A 43 -0.257 2.038 -1.217 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.062 1.775 -0.830 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.064 2.843 -0.394 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.628 2.404 0.281 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.525 3.390 0.788 1.00 0.00 C ATOM 518 CZ PHE A 43 0.827 3.193 1.107 1.00 0.00 C ATOM 0 H PHE A 43 -0.951 0.317 -4.657 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.791 3.056 -3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.848 1.426 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.447 0.374 -2.531 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.652 1.073 -1.401 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.090 3.041 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.678 2.281 0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.156 3.963 1.451 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.247 3.651 1.990 1.00 0.00 H new ATOM 528 N LEU A 44 2.065 1.332 -3.876 1.00 0.00 N ATOM 529 CA LEU A 44 3.501 1.526 -3.721 1.00 0.00 C ATOM 530 C LEU A 44 4.094 2.327 -4.885 1.00 0.00 C ATOM 531 O LEU A 44 5.090 3.023 -4.712 1.00 0.00 O ATOM 532 CB LEU A 44 4.233 0.188 -3.585 1.00 0.00 C ATOM 533 CG LEU A 44 3.818 -0.756 -2.445 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.606 -2.067 -2.586 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.001 -0.150 -1.053 1.00 0.00 C ATOM 0 H LEU A 44 1.781 0.363 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 44 3.643 2.098 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.115 -0.353 -4.524 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.296 0.400 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 44 2.748 -0.942 -2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.324 -2.749 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.380 -2.525 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.674 -1.858 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.688 -0.871 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.050 0.102 -0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.395 0.752 -0.966 1.00 0.00 H new ATOM 547 N SER A 45 3.461 2.271 -6.049 1.00 0.00 N ATOM 548 CA SER A 45 3.687 3.166 -7.176 1.00 0.00 C ATOM 549 C SER A 45 3.576 4.627 -6.683 1.00 0.00 C ATOM 550 O SER A 45 4.579 5.344 -6.625 1.00 0.00 O ATOM 551 CB SER A 45 2.715 2.775 -8.310 1.00 0.00 C ATOM 552 OG SER A 45 3.198 3.159 -9.577 1.00 0.00 O ATOM 0 H SER A 45 2.745 1.570 -6.242 1.00 0.00 H new ATOM 0 HA SER A 45 4.689 3.075 -7.595 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.555 1.697 -8.295 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.746 3.243 -8.134 1.00 0.00 H new ATOM 0 HG SER A 45 2.555 2.892 -10.267 1.00 0.00 H new ATOM 558 N GLN A 46 2.390 5.037 -6.215 1.00 0.00 N ATOM 559 CA GLN A 46 2.122 6.357 -5.638 1.00 0.00 C ATOM 560 C GLN A 46 3.017 6.709 -4.446 1.00 0.00 C ATOM 561 O GLN A 46 3.272 7.891 -4.212 1.00 0.00 O ATOM 562 CB GLN A 46 0.651 6.457 -5.202 1.00 0.00 C ATOM 563 CG GLN A 46 -0.277 6.726 -6.389 1.00 0.00 C ATOM 564 CD GLN A 46 -1.699 7.071 -5.953 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.937 7.711 -4.931 1.00 0.00 O ATOM 566 NE2 GLN A 46 -2.669 6.675 -6.752 1.00 0.00 N ATOM 0 H GLN A 46 1.565 4.438 -6.229 1.00 0.00 H new ATOM 0 HA GLN A 46 2.346 7.074 -6.428 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.354 5.530 -4.711 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.543 7.256 -4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.127 7.546 -6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.301 5.847 -7.034 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.450 6.145 -7.596 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.638 6.899 -6.527 1.00 0.00 H new ATOM 575 N CYS A 47 3.395 5.723 -3.630 1.00 0.00 N ATOM 576 CA CYS A 47 3.959 5.953 -2.305 1.00 0.00 C ATOM 577 C CYS A 47 5.488 5.848 -2.239 1.00 0.00 C ATOM 578 O CYS A 47 6.080 6.448 -1.343 1.00 0.00 O ATOM 579 CB CYS A 47 3.279 4.994 -1.316 1.00 0.00 C ATOM 580 SG CYS A 47 2.982 5.613 0.360 1.00 0.00 S ATOM 0 H CYS A 47 3.316 4.736 -3.875 1.00 0.00 H new ATOM 0 HA CYS A 47 3.755 6.989 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.321 4.693 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.891 4.095 -1.241 1.00 0.00 H new ATOM 585 N TYR A 48 6.118 5.117 -3.162 1.00 0.00 N ATOM 586 CA TYR A 48 7.550 4.804 -3.170 1.00 0.00 C ATOM 587 C TYR A 48 8.210 4.981 -4.541 1.00 0.00 C ATOM 588 O TYR A 48 9.433 5.126 -4.626 1.00 0.00 O ATOM 589 CB TYR A 48 7.758 3.362 -2.725 1.00 0.00 C ATOM 590 CG TYR A 48 7.557 3.133 -1.248 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.449 3.712 -0.329 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.538 2.275 -0.800 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.354 3.395 1.032 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.489 1.895 0.552 1.00 0.00 C ATOM 595 CZ TYR A 48 7.396 2.458 1.474 1.00 0.00 C ATOM 596 OH TYR A 48 7.354 2.091 2.779 1.00 0.00 O ATOM 0 H TYR A 48 5.625 4.710 -3.957 1.00 0.00 H new ATOM 0 HA TYR A 48 8.019 5.511 -2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.071 2.721 -3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.768 3.053 -2.995 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.207 4.401 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.795 1.909 -1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.014 3.868 1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.758 1.173 0.885 1.00 0.00 H new ATOM 0 HH TYR A 48 7.663 2.834 3.338 1.00 0.00 H new ATOM 606 N GLY A 49 7.428 4.926 -5.617 1.00 0.00 N ATOM 607 CA GLY A 49 7.926 4.866 -6.985 1.00 0.00 C ATOM 608 C GLY A 49 7.984 3.428 -7.497 1.00 0.00 C ATOM 609 O GLY A 49 8.604 3.177 -8.527 1.00 0.00 O ATOM 0 H GLY A 49 6.410 4.922 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.282 5.459 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.920 5.310 -7.031 1.00 0.00 H new ATOM 613 N GLY A 50 7.351 2.489 -6.783 1.00 0.00 N ATOM 614 CA GLY A 50 7.064 1.144 -7.252 1.00 0.00 C ATOM 615 C GLY A 50 8.298 0.362 -7.680 1.00 0.00 C ATOM 616 O GLY A 50 8.436 0.040 -8.861 1.00 0.00 O ATOM 0 H GLY A 50 7.017 2.658 -5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.555 0.595 -6.460 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.374 1.203 -8.093 1.00 0.00 H new ATOM 620 N CYS A 51 9.160 0.019 -6.716 1.00 0.00 N ATOM 621 CA CYS A 51 10.542 -0.389 -6.937 1.00 0.00 C ATOM 622 C CYS A 51 11.250 0.768 -7.625 1.00 0.00 C ATOM 623 O CYS A 51 11.318 1.840 -6.980 1.00 0.00 O ATOM 624 CB CYS A 51 10.659 -1.735 -7.677 1.00 0.00 C ATOM 625 SG CYS A 51 10.348 -3.205 -6.678 1.00 0.00 S ATOM 626 OXT CYS A 51 11.693 0.602 -8.782 1.00 0.00 O ATOM 0 H CYS A 51 8.901 0.020 -5.729 1.00 0.00 H new ATOM 0 HA CYS A 51 11.036 -0.592 -5.987 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.960 -1.731 -8.513 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.661 -1.811 -8.100 1.00 0.00 H new TER 631 CYS A 51