USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 56:sc= 0.0442 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.828 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 97:sc= 0.294 USER MOD Single : A 24 TYR OH : rot -73:sc= 0.626 USER MOD Single : A 32 SER OG : rot -137:sc= -0.179 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.664 K(o=-0.66,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 16.336 -13.838 2.379 1.00 0.00 N ATOM 2 CA TYR A 1 16.232 -13.999 0.906 1.00 0.00 C ATOM 3 C TYR A 1 15.494 -12.825 0.272 1.00 0.00 C ATOM 4 O TYR A 1 15.969 -12.228 -0.694 1.00 0.00 O ATOM 5 CB TYR A 1 15.496 -15.309 0.611 1.00 0.00 C ATOM 6 CG TYR A 1 16.419 -16.464 0.294 1.00 0.00 C ATOM 7 CD1 TYR A 1 17.259 -16.422 -0.812 1.00 0.00 C ATOM 8 CD2 TYR A 1 16.451 -17.593 1.100 1.00 0.00 C ATOM 9 CE1 TYR A 1 18.104 -17.476 -1.105 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.293 -18.651 0.814 1.00 0.00 C ATOM 11 CZ TYR A 1 18.117 -18.587 -0.290 1.00 0.00 C ATOM 12 OH TYR A 1 18.957 -19.639 -0.578 1.00 0.00 O ATOM 0 H1 TYR A 1 16.843 -14.652 2.782 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.856 -12.964 2.597 1.00 0.00 H new ATOM 0 H3 TYR A 1 15.382 -13.785 2.791 1.00 0.00 H new ATOM 0 HA TYR A 1 17.234 -14.025 0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.881 -15.572 1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 1 14.819 -15.154 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 1 17.252 -15.553 -1.453 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.807 -17.646 1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 1 18.751 -17.429 -1.969 1.00 0.00 H new ATOM 0 HE2 TYR A 1 17.306 -19.523 1.451 1.00 0.00 H new ATOM 0 HH TYR A 1 18.844 -20.342 0.095 1.00 0.00 H new ATOM 24 N ILE A 2 14.329 -12.499 0.822 1.00 0.00 N ATOM 25 CA ILE A 2 13.525 -11.396 0.312 1.00 0.00 C ATOM 26 C ILE A 2 12.831 -10.651 1.446 1.00 0.00 C ATOM 27 O ILE A 2 12.190 -11.259 2.302 1.00 0.00 O ATOM 28 CB ILE A 2 12.462 -11.891 -0.687 1.00 0.00 C ATOM 29 CG1 ILE A 2 11.626 -13.011 -0.065 1.00 0.00 C ATOM 30 CG2 ILE A 2 13.122 -12.366 -1.972 1.00 0.00 C ATOM 31 CD1 ILE A 2 10.302 -12.538 0.497 1.00 0.00 C ATOM 0 H ILE A 2 13.921 -12.984 1.621 1.00 0.00 H new ATOM 0 HA ILE A 2 14.208 -10.718 -0.200 1.00 0.00 H new ATOM 0 HB ILE A 2 11.799 -11.060 -0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.439 -13.775 -0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.201 -13.483 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.357 -12.712 -2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.676 -11.542 -2.423 1.00 0.00 H new ATOM 0 HG23 ILE A 2 13.807 -13.184 -1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.763 -13.385 0.921 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.481 -11.796 1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.707 -12.092 -0.300 1.00 0.00 H new ATOM 43 N THR A 3 12.964 -9.328 1.446 1.00 0.00 N ATOM 44 CA THR A 3 12.350 -8.497 2.475 1.00 0.00 C ATOM 45 C THR A 3 11.574 -7.342 1.851 1.00 0.00 C ATOM 46 O THR A 3 12.047 -6.207 1.823 1.00 0.00 O ATOM 47 CB THR A 3 13.418 -7.955 3.427 1.00 0.00 C ATOM 48 OG1 THR A 3 14.536 -7.474 2.704 1.00 0.00 O ATOM 49 CG2 THR A 3 13.919 -8.987 4.415 1.00 0.00 C ATOM 0 H THR A 3 13.492 -8.809 0.744 1.00 0.00 H new ATOM 0 HA THR A 3 11.652 -9.117 3.038 1.00 0.00 H new ATOM 0 HB THR A 3 12.931 -7.152 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 3 14.242 -6.797 2.059 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.674 -8.537 5.060 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.087 -9.342 5.023 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.357 -9.826 3.874 1.00 0.00 H new ATOM 57 N CYS A 4 10.378 -7.641 1.352 1.00 0.00 N ATOM 58 CA CYS A 4 9.536 -6.627 0.728 1.00 0.00 C ATOM 59 C CYS A 4 8.368 -6.256 1.636 1.00 0.00 C ATOM 60 O CYS A 4 8.239 -6.781 2.743 1.00 0.00 O ATOM 61 CB CYS A 4 9.011 -7.125 -0.620 1.00 0.00 C ATOM 62 SG CYS A 4 8.235 -8.772 -0.553 1.00 0.00 S ATOM 0 H CYS A 4 9.971 -8.576 1.368 1.00 0.00 H new ATOM 0 HA CYS A 4 10.144 -5.737 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.284 -6.408 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.836 -7.153 -1.332 1.00 0.00 H new ATOM 67 N LEU A 5 7.520 -5.350 1.161 1.00 0.00 N ATOM 68 CA LEU A 5 6.362 -4.909 1.931 1.00 0.00 C ATOM 69 C LEU A 5 5.217 -5.911 1.817 1.00 0.00 C ATOM 70 O LEU A 5 4.570 -6.012 0.775 1.00 0.00 O ATOM 71 CB LEU A 5 5.900 -3.533 1.448 1.00 0.00 C ATOM 72 CG LEU A 5 6.526 -2.345 2.182 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.265 -1.054 1.422 1.00 0.00 C ATOM 74 CD2 LEU A 5 5.985 -2.251 3.600 1.00 0.00 C ATOM 0 H LEU A 5 7.612 -4.907 0.247 1.00 0.00 H new ATOM 0 HA LEU A 5 6.657 -4.841 2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.125 -3.443 0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.816 -3.474 1.550 1.00 0.00 H new ATOM 0 HG LEU A 5 7.604 -2.500 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.717 -0.219 1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.700 -1.124 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.190 -0.892 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.441 -1.401 4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.904 -2.118 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.222 -3.167 4.141 1.00 0.00 H new ATOM 86 N PHE A 6 4.973 -6.648 2.895 1.00 0.00 N ATOM 87 CA PHE A 6 3.904 -7.641 2.915 1.00 0.00 C ATOM 88 C PHE A 6 2.605 -7.028 3.425 1.00 0.00 C ATOM 89 O PHE A 6 2.594 -5.910 3.938 1.00 0.00 O ATOM 90 CB PHE A 6 4.301 -8.830 3.792 1.00 0.00 C ATOM 91 CG PHE A 6 3.526 -10.081 3.491 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.551 -10.639 2.222 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.774 -10.700 4.476 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.839 -11.791 1.942 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.060 -11.852 4.202 1.00 0.00 C ATOM 96 CZ PHE A 6 2.093 -12.397 2.934 1.00 0.00 C ATOM 0 H PHE A 6 5.500 -6.577 3.766 1.00 0.00 H new ATOM 0 HA PHE A 6 3.744 -7.990 1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.364 -9.030 3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.154 -8.564 4.839 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.133 -10.169 1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.745 -10.278 5.470 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.866 -12.216 0.950 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.477 -12.325 4.979 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.536 -13.297 2.718 1.00 0.00 H new ATOM 106 N ARG A 7 1.509 -7.768 3.283 1.00 0.00 N ATOM 107 CA ARG A 7 0.205 -7.295 3.730 1.00 0.00 C ATOM 108 C ARG A 7 0.227 -6.961 5.218 1.00 0.00 C ATOM 109 O ARG A 7 0.692 -7.755 6.036 1.00 0.00 O ATOM 110 CB ARG A 7 -0.868 -8.349 3.450 1.00 0.00 C ATOM 111 CG ARG A 7 -0.532 -9.722 4.013 1.00 0.00 C ATOM 112 CD ARG A 7 -1.531 -10.152 5.076 1.00 0.00 C ATOM 113 NE ARG A 7 -2.588 -10.996 4.525 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.443 -12.295 4.271 1.00 0.00 C ATOM 115 NH1 ARG A 7 -1.288 -12.901 4.514 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.456 -12.989 3.772 1.00 0.00 N ATOM 0 H ARG A 7 1.499 -8.697 2.862 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.032 -6.387 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.815 -8.013 3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.012 -8.432 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.522 -10.454 3.206 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.470 -9.705 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.010 -10.693 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.975 -9.268 5.535 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.490 -10.565 4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.505 -12.372 4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.183 -13.896 4.317 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.346 -12.528 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.346 -13.984 3.577 1.00 0.00 H new ATOM 130 N GLY A 8 -0.276 -5.780 5.559 1.00 0.00 N ATOM 131 CA GLY A 8 -0.302 -5.359 6.948 1.00 0.00 C ATOM 132 C GLY A 8 0.863 -4.457 7.302 1.00 0.00 C ATOM 133 O GLY A 8 1.283 -4.399 8.457 1.00 0.00 O ATOM 0 H GLY A 8 -0.666 -5.107 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.237 -4.835 7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.285 -6.239 7.591 1.00 0.00 H new ATOM 137 N ALA A 9 1.388 -3.751 6.304 1.00 0.00 N ATOM 138 CA ALA A 9 2.510 -2.847 6.516 1.00 0.00 C ATOM 139 C ALA A 9 2.194 -1.450 5.994 1.00 0.00 C ATOM 140 O ALA A 9 1.346 -1.281 5.118 1.00 0.00 O ATOM 141 CB ALA A 9 3.760 -3.393 5.842 1.00 0.00 C ATOM 0 H ALA A 9 1.053 -3.789 5.341 1.00 0.00 H new ATOM 0 HA ALA A 9 2.690 -2.774 7.589 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.592 -2.708 6.008 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.004 -4.368 6.263 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.581 -3.494 4.772 1.00 0.00 H new ATOM 147 N ARG A 10 2.880 -0.451 6.540 1.00 0.00 N ATOM 148 CA ARG A 10 2.671 0.933 6.130 1.00 0.00 C ATOM 149 C ARG A 10 3.604 1.309 4.983 1.00 0.00 C ATOM 150 O ARG A 10 4.795 0.999 5.011 1.00 0.00 O ATOM 151 CB ARG A 10 2.894 1.874 7.313 1.00 0.00 C ATOM 152 CG ARG A 10 2.033 1.546 8.523 1.00 0.00 C ATOM 153 CD ARG A 10 0.930 2.574 8.724 1.00 0.00 C ATOM 154 NE ARG A 10 -0.377 1.947 8.902 1.00 0.00 N ATOM 155 CZ ARG A 10 -1.427 2.561 9.443 1.00 0.00 C ATOM 156 NH1 ARG A 10 -1.327 3.818 9.859 1.00 0.00 N ATOM 157 NH2 ARG A 10 -2.579 1.919 9.567 1.00 0.00 N ATOM 0 H ARG A 10 3.585 -0.574 7.267 1.00 0.00 H new ATOM 0 HA ARG A 10 1.642 1.032 5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.944 1.836 7.604 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.687 2.897 6.997 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.591 0.558 8.398 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.659 1.505 9.414 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.160 3.187 9.596 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.897 3.243 7.864 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.492 0.982 8.594 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.443 4.318 9.765 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.134 4.284 10.273 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.662 0.954 9.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.383 2.390 9.982 1.00 0.00 H new ATOM 171 N CYS A 11 3.054 1.980 3.976 1.00 0.00 N ATOM 172 CA CYS A 11 3.837 2.400 2.820 1.00 0.00 C ATOM 173 C CYS A 11 3.336 3.738 2.286 1.00 0.00 C ATOM 174 O CYS A 11 2.131 3.942 2.131 1.00 0.00 O ATOM 175 CB CYS A 11 3.771 1.340 1.718 1.00 0.00 C ATOM 176 SG CYS A 11 2.077 0.874 1.234 1.00 0.00 S ATOM 0 H CYS A 11 2.070 2.244 3.937 1.00 0.00 H new ATOM 0 HA CYS A 11 4.873 2.518 3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.299 1.711 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.300 0.448 2.055 1.00 0.00 H new ATOM 181 N ARG A 12 4.264 4.646 2.006 1.00 0.00 N ATOM 182 CA ARG A 12 3.910 5.963 1.490 1.00 0.00 C ATOM 183 C ARG A 12 4.101 6.028 -0.022 1.00 0.00 C ATOM 184 O ARG A 12 4.680 5.125 -0.624 1.00 0.00 O ATOM 185 CB ARG A 12 4.747 7.047 2.174 1.00 0.00 C ATOM 186 CG ARG A 12 6.244 6.888 1.965 1.00 0.00 C ATOM 187 CD ARG A 12 6.875 6.047 3.064 1.00 0.00 C ATOM 188 NE ARG A 12 8.111 6.643 3.565 1.00 0.00 N ATOM 189 CZ ARG A 12 8.660 6.334 4.738 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.089 5.435 5.531 1.00 0.00 N ATOM 191 NH2 ARG A 12 9.785 6.925 5.118 1.00 0.00 N ATOM 0 H ARG A 12 5.265 4.495 2.127 1.00 0.00 H new ATOM 0 HA ARG A 12 2.857 6.139 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.439 8.023 1.798 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.535 7.036 3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.430 6.422 0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.715 7.871 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.168 5.934 3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.083 5.047 2.682 1.00 0.00 H new ATOM 0 HE ARG A 12 8.581 7.336 2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.225 4.977 5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.515 5.203 6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.228 7.615 4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.207 6.689 6.016 1.00 0.00 H new ATOM 205 N VAL A 13 3.604 7.101 -0.627 1.00 0.00 N ATOM 206 CA VAL A 13 3.715 7.286 -2.069 1.00 0.00 C ATOM 207 C VAL A 13 5.172 7.413 -2.502 1.00 0.00 C ATOM 208 O VAL A 13 5.589 6.824 -3.500 1.00 0.00 O ATOM 209 CB VAL A 13 2.947 8.542 -2.534 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.468 8.422 -2.215 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.526 9.793 -1.895 1.00 0.00 C ATOM 0 H VAL A 13 3.120 7.856 -0.141 1.00 0.00 H new ATOM 0 HA VAL A 13 3.277 6.402 -2.533 1.00 0.00 H new ATOM 0 HB VAL A 13 3.058 8.622 -3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.949 9.319 -2.552 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.055 7.551 -2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.336 8.309 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.970 10.666 -2.236 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.451 9.716 -0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.573 9.895 -2.179 1.00 0.00 H new ATOM 221 N TYR A 14 5.937 8.198 -1.750 1.00 0.00 N ATOM 222 CA TYR A 14 7.346 8.424 -2.056 1.00 0.00 C ATOM 223 C TYR A 14 8.246 7.405 -1.359 1.00 0.00 C ATOM 224 O TYR A 14 9.436 7.653 -1.161 1.00 0.00 O ATOM 225 CB TYR A 14 7.739 9.845 -1.645 1.00 0.00 C ATOM 226 CG TYR A 14 6.665 10.865 -1.952 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.403 11.256 -3.259 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.900 11.422 -0.934 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.412 12.175 -3.543 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.905 12.339 -1.211 1.00 0.00 C ATOM 231 CZ TYR A 14 4.665 12.714 -2.516 1.00 0.00 C ATOM 232 OH TYR A 14 3.676 13.627 -2.796 1.00 0.00 O ATOM 0 H TYR A 14 5.604 8.690 -0.921 1.00 0.00 H new ATOM 0 HA TYR A 14 7.483 8.301 -3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.955 9.862 -0.577 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.658 10.126 -2.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.984 10.834 -4.066 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.087 11.133 0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.223 12.470 -4.564 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.317 12.761 -0.409 1.00 0.00 H new ATOM 0 HH TYR A 14 3.244 13.908 -1.962 1.00 0.00 H new ATOM 242 N SER A 15 7.681 6.258 -0.992 1.00 0.00 N ATOM 243 CA SER A 15 8.447 5.212 -0.323 1.00 0.00 C ATOM 244 C SER A 15 9.481 4.611 -1.268 1.00 0.00 C ATOM 245 O SER A 15 9.647 5.073 -2.398 1.00 0.00 O ATOM 246 CB SER A 15 7.515 4.115 0.194 1.00 0.00 C ATOM 247 OG SER A 15 8.042 3.505 1.360 1.00 0.00 O ATOM 0 H SER A 15 6.699 6.030 -1.146 1.00 0.00 H new ATOM 0 HA SER A 15 8.968 5.662 0.522 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.535 4.539 0.413 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.370 3.362 -0.580 1.00 0.00 H new ATOM 0 HG SER A 15 7.427 2.809 1.671 1.00 0.00 H new ATOM 253 N GLY A 16 10.172 3.577 -0.801 1.00 0.00 N ATOM 254 CA GLY A 16 11.180 2.929 -1.619 1.00 0.00 C ATOM 255 C GLY A 16 10.573 2.066 -2.707 1.00 0.00 C ATOM 256 O GLY A 16 9.751 2.536 -3.494 1.00 0.00 O ATOM 0 H GLY A 16 10.052 3.176 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.818 3.687 -2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.818 2.314 -0.985 1.00 0.00 H new ATOM 260 N ARG A 17 10.979 0.802 -2.753 1.00 0.00 N ATOM 261 CA ARG A 17 10.468 -0.128 -3.753 1.00 0.00 C ATOM 262 C ARG A 17 8.963 -0.321 -3.597 1.00 0.00 C ATOM 263 O ARG A 17 8.342 0.261 -2.709 1.00 0.00 O ATOM 264 CB ARG A 17 11.180 -1.477 -3.633 1.00 0.00 C ATOM 265 CG ARG A 17 11.216 -2.021 -2.214 1.00 0.00 C ATOM 266 CD ARG A 17 12.578 -1.813 -1.568 1.00 0.00 C ATOM 267 NE ARG A 17 12.495 -0.986 -0.366 1.00 0.00 N ATOM 268 CZ ARG A 17 13.543 -0.666 0.388 1.00 0.00 C ATOM 269 NH1 ARG A 17 14.756 -1.102 0.069 1.00 0.00 N ATOM 270 NH2 ARG A 17 13.379 0.092 1.464 1.00 0.00 N ATOM 0 H ARG A 17 11.660 0.398 -2.110 1.00 0.00 H new ATOM 0 HA ARG A 17 10.662 0.294 -4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.681 -2.200 -4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 17 12.201 -1.373 -4.000 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.450 -1.528 -1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.977 -3.084 -2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.009 -2.781 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.251 -1.343 -2.285 1.00 0.00 H new ATOM 0 HE ARG A 17 11.579 -0.633 -0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.887 -1.685 -0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.556 -0.854 0.650 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.449 0.429 1.713 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.183 0.337 2.042 1.00 0.00 H new ATOM 284 N SER A 18 8.385 -1.142 -4.467 1.00 0.00 N ATOM 285 CA SER A 18 6.953 -1.414 -4.425 1.00 0.00 C ATOM 286 C SER A 18 6.638 -2.505 -3.407 1.00 0.00 C ATOM 287 O SER A 18 7.534 -3.027 -2.745 1.00 0.00 O ATOM 288 CB SER A 18 6.451 -1.830 -5.809 1.00 0.00 C ATOM 289 OG SER A 18 6.903 -0.932 -6.808 1.00 0.00 O ATOM 0 H SER A 18 8.886 -1.630 -5.209 1.00 0.00 H new ATOM 0 HA SER A 18 6.442 -0.500 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.799 -2.838 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.361 -1.861 -5.810 1.00 0.00 H new ATOM 0 HG SER A 18 6.570 -1.221 -7.683 1.00 0.00 H new ATOM 295 N CYS A 19 5.359 -2.846 -3.289 1.00 0.00 N ATOM 296 CA CYS A 19 4.928 -3.878 -2.352 1.00 0.00 C ATOM 297 C CYS A 19 5.391 -5.257 -2.811 1.00 0.00 C ATOM 298 O CYS A 19 5.926 -5.409 -3.908 1.00 0.00 O ATOM 299 CB CYS A 19 3.405 -3.860 -2.207 1.00 0.00 C ATOM 300 SG CYS A 19 2.796 -2.770 -0.880 1.00 0.00 S ATOM 0 H CYS A 19 4.604 -2.424 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 19 5.381 -3.667 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.965 -3.544 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.057 -4.875 -2.017 1.00 0.00 H new ATOM 305 N CYS A 20 5.180 -6.259 -1.963 1.00 0.00 N ATOM 306 CA CYS A 20 5.576 -7.627 -2.282 1.00 0.00 C ATOM 307 C CYS A 20 4.867 -8.117 -3.541 1.00 0.00 C ATOM 308 O CYS A 20 3.904 -7.504 -4.001 1.00 0.00 O ATOM 309 CB CYS A 20 5.260 -8.558 -1.111 1.00 0.00 C ATOM 310 SG CYS A 20 6.421 -8.417 0.286 1.00 0.00 S ATOM 0 H CYS A 20 4.737 -6.150 -1.050 1.00 0.00 H new ATOM 0 HA CYS A 20 6.651 -7.635 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.252 -8.346 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.262 -9.588 -1.469 1.00 0.00 H new ATOM 315 N PHE A 21 5.349 -9.226 -4.093 1.00 0.00 N ATOM 316 CA PHE A 21 4.759 -9.798 -5.297 1.00 0.00 C ATOM 317 C PHE A 21 3.296 -10.160 -5.066 1.00 0.00 C ATOM 318 O PHE A 21 2.982 -11.023 -4.245 1.00 0.00 O ATOM 319 CB PHE A 21 5.542 -11.033 -5.739 1.00 0.00 C ATOM 320 CG PHE A 21 5.543 -12.132 -4.721 1.00 0.00 C ATOM 321 CD1 PHE A 21 6.474 -12.141 -3.697 1.00 0.00 C ATOM 322 CD2 PHE A 21 4.613 -13.154 -4.790 1.00 0.00 C ATOM 323 CE1 PHE A 21 6.478 -13.154 -2.756 1.00 0.00 C ATOM 324 CE2 PHE A 21 4.610 -14.170 -3.853 1.00 0.00 C ATOM 325 CZ PHE A 21 5.546 -14.171 -2.835 1.00 0.00 C ATOM 0 H PHE A 21 6.146 -9.746 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 21 4.807 -9.048 -6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.117 -11.410 -6.669 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.571 -10.744 -5.952 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.205 -11.349 -3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.882 -13.158 -5.585 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.208 -13.150 -1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.878 -14.962 -3.916 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.548 -14.965 -2.103 1.00 0.00 H new ATOM 335 N GLY A 22 2.406 -9.493 -5.792 1.00 0.00 N ATOM 336 CA GLY A 22 0.986 -9.757 -5.650 1.00 0.00 C ATOM 337 C GLY A 22 0.304 -8.793 -4.696 1.00 0.00 C ATOM 338 O GLY A 22 -0.870 -8.963 -4.368 1.00 0.00 O ATOM 0 H GLY A 22 2.642 -8.774 -6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.509 -9.693 -6.628 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.844 -10.777 -5.293 1.00 0.00 H new ATOM 342 N TYR A 23 1.039 -7.777 -4.249 1.00 0.00 N ATOM 343 CA TYR A 23 0.494 -6.786 -3.330 1.00 0.00 C ATOM 344 C TYR A 23 0.836 -5.374 -3.795 1.00 0.00 C ATOM 345 O TYR A 23 1.933 -5.124 -4.293 1.00 0.00 O ATOM 346 CB TYR A 23 1.039 -7.012 -1.917 1.00 0.00 C ATOM 347 CG TYR A 23 0.763 -8.396 -1.371 1.00 0.00 C ATOM 348 CD1 TYR A 23 1.312 -9.523 -1.971 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.045 -8.575 -0.255 1.00 0.00 C ATOM 350 CE1 TYR A 23 1.062 -10.789 -1.475 1.00 0.00 C ATOM 351 CE2 TYR A 23 -0.299 -9.837 0.247 1.00 0.00 C ATOM 352 CZ TYR A 23 0.257 -10.940 -0.366 1.00 0.00 C ATOM 353 OH TYR A 23 0.006 -12.198 0.131 1.00 0.00 O ATOM 0 H TYR A 23 2.013 -7.620 -4.509 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.590 -6.897 -3.316 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.115 -6.841 -1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.601 -6.273 -1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.944 -9.408 -2.839 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.482 -7.713 0.228 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.495 -11.655 -1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.930 -9.959 1.115 1.00 0.00 H new ATOM 0 HH TYR A 23 0.623 -12.388 0.868 1.00 0.00 H new ATOM 363 N TYR A 24 -0.110 -4.455 -3.631 1.00 0.00 N ATOM 364 CA TYR A 24 0.096 -3.069 -4.036 1.00 0.00 C ATOM 365 C TYR A 24 -0.015 -2.127 -2.842 1.00 0.00 C ATOM 366 O TYR A 24 -0.424 -2.532 -1.754 1.00 0.00 O ATOM 367 CB TYR A 24 -0.911 -2.669 -5.119 1.00 0.00 C ATOM 368 CG TYR A 24 -2.307 -3.213 -4.899 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.910 -3.165 -3.645 1.00 0.00 C ATOM 370 CD2 TYR A 24 -3.025 -3.774 -5.949 1.00 0.00 C ATOM 371 CE1 TYR A 24 -4.185 -3.659 -3.447 1.00 0.00 C ATOM 372 CE2 TYR A 24 -4.301 -4.270 -5.758 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.875 -4.210 -4.505 1.00 0.00 C ATOM 374 OH TYR A 24 -6.146 -4.703 -4.312 1.00 0.00 O ATOM 0 H TYR A 24 -1.025 -4.644 -3.221 1.00 0.00 H new ATOM 0 HA TYR A 24 1.103 -2.986 -4.445 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.961 -1.581 -5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.546 -3.017 -6.085 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.372 -2.734 -2.813 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.578 -3.823 -6.931 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.639 -3.614 -2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.845 -4.702 -6.585 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.098 -5.541 -3.807 1.00 0.00 H new ATOM 384 N CYS A 25 0.351 -0.867 -3.054 1.00 0.00 N ATOM 385 CA CYS A 25 0.292 0.135 -1.996 1.00 0.00 C ATOM 386 C CYS A 25 -0.717 1.225 -2.339 1.00 0.00 C ATOM 387 O CYS A 25 -0.472 2.060 -3.210 1.00 0.00 O ATOM 388 CB CYS A 25 1.672 0.753 -1.771 1.00 0.00 C ATOM 389 SG CYS A 25 1.727 1.985 -0.429 1.00 0.00 S ATOM 0 H CYS A 25 0.692 -0.516 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.029 -0.359 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.383 -0.043 -1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.002 1.225 -2.696 1.00 0.00 H new ATOM 394 N ARG A 26 -1.853 1.213 -1.649 1.00 0.00 N ATOM 395 CA ARG A 26 -2.900 2.200 -1.884 1.00 0.00 C ATOM 396 C ARG A 26 -2.862 3.297 -0.825 1.00 0.00 C ATOM 397 O ARG A 26 -2.674 3.024 0.360 1.00 0.00 O ATOM 398 CB ARG A 26 -4.274 1.528 -1.887 1.00 0.00 C ATOM 399 CG ARG A 26 -4.609 0.836 -3.200 1.00 0.00 C ATOM 400 CD ARG A 26 -5.961 1.278 -3.740 1.00 0.00 C ATOM 401 NE ARG A 26 -5.920 1.531 -5.178 1.00 0.00 N ATOM 402 CZ ARG A 26 -5.941 0.572 -6.101 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.007 -0.704 -5.739 1.00 0.00 N ATOM 404 NH2 ARG A 26 -5.895 0.889 -7.387 1.00 0.00 N ATOM 0 H ARG A 26 -2.072 0.531 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.723 2.654 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.314 0.797 -1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.037 2.278 -1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.834 1.055 -3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.612 -0.244 -3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.705 0.510 -3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.280 2.182 -3.222 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.872 2.500 -5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.042 -0.952 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.023 -1.436 -6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.843 1.868 -7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.911 0.154 -8.094 1.00 0.00 H new ATOM 418 N ARG A 27 -3.045 4.539 -1.262 1.00 0.00 N ATOM 419 CA ARG A 27 -3.034 5.678 -0.352 1.00 0.00 C ATOM 420 C ARG A 27 -4.321 5.729 0.466 1.00 0.00 C ATOM 421 O ARG A 27 -5.172 4.846 0.358 1.00 0.00 O ATOM 422 CB ARG A 27 -2.862 6.981 -1.134 1.00 0.00 C ATOM 423 CG ARG A 27 -3.914 7.186 -2.212 1.00 0.00 C ATOM 424 CD ARG A 27 -3.832 8.580 -2.813 1.00 0.00 C ATOM 425 NE ARG A 27 -2.567 8.802 -3.509 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.306 8.353 -4.735 1.00 0.00 C ATOM 427 NH1 ARG A 27 -3.218 7.656 -5.402 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.131 8.600 -5.295 1.00 0.00 N ATOM 0 H ARG A 27 -3.203 4.782 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.193 5.559 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.898 7.820 -0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.874 6.991 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.781 6.442 -2.997 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.906 7.029 -1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.659 8.724 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.947 9.323 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.841 9.332 -3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.124 7.462 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.013 7.314 -6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.426 9.134 -4.787 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.931 8.256 -6.234 1.00 0.00 H new ATOM 442 N ASP A 28 -4.457 6.767 1.285 1.00 0.00 N ATOM 443 CA ASP A 28 -5.641 6.931 2.120 1.00 0.00 C ATOM 444 C ASP A 28 -6.753 7.639 1.352 1.00 0.00 C ATOM 445 O ASP A 28 -7.783 7.042 1.038 1.00 0.00 O ATOM 446 CB ASP A 28 -5.295 7.721 3.383 1.00 0.00 C ATOM 447 CG ASP A 28 -4.636 6.859 4.441 1.00 0.00 C ATOM 448 OD1 ASP A 28 -5.290 5.913 4.928 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.466 7.130 4.783 1.00 0.00 O ATOM 0 H ASP A 28 -3.762 7.507 1.388 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.994 5.940 2.406 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.630 8.544 3.123 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.204 8.163 3.792 1.00 0.00 H new ATOM 454 N PHE A 29 -6.536 8.915 1.055 1.00 0.00 N ATOM 455 CA PHE A 29 -7.519 9.709 0.325 1.00 0.00 C ATOM 456 C PHE A 29 -6.832 10.632 -0.679 1.00 0.00 C ATOM 457 O PHE A 29 -5.636 10.903 -0.565 1.00 0.00 O ATOM 458 CB PHE A 29 -8.368 10.533 1.296 1.00 0.00 C ATOM 459 CG PHE A 29 -7.588 11.097 2.452 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.488 11.910 2.232 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.957 10.813 3.757 1.00 0.00 C ATOM 462 CE1 PHE A 29 -5.770 12.431 3.292 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.243 11.329 4.822 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.148 12.139 4.589 1.00 0.00 C ATOM 0 H PHE A 29 -5.688 9.423 1.308 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.169 9.025 -0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.836 11.353 0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.172 9.907 1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.188 12.139 1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.813 10.181 3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.915 13.065 3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.540 11.100 5.835 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.588 12.543 5.419 1.00 0.00 H new ATOM 474 N PRO A 30 -7.580 11.132 -1.677 1.00 0.00 N ATOM 475 CA PRO A 30 -7.038 12.031 -2.699 1.00 0.00 C ATOM 476 C PRO A 30 -6.279 13.204 -2.089 1.00 0.00 C ATOM 477 O PRO A 30 -6.875 14.211 -1.704 1.00 0.00 O ATOM 478 CB PRO A 30 -8.282 12.527 -3.457 1.00 0.00 C ATOM 479 CG PRO A 30 -9.455 12.090 -2.642 1.00 0.00 C ATOM 480 CD PRO A 30 -9.009 10.870 -1.892 1.00 0.00 C ATOM 0 HA PRO A 30 -6.317 11.524 -3.340 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.265 13.611 -3.569 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.323 12.104 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.767 12.877 -1.956 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.310 11.865 -3.279 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.546 10.754 -0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.172 9.958 -2.467 1.00 0.00 H new ATOM 488 N GLY A 31 -4.961 13.063 -2.001 1.00 0.00 N ATOM 489 CA GLY A 31 -4.137 14.115 -1.433 1.00 0.00 C ATOM 490 C GLY A 31 -3.404 13.671 -0.181 1.00 0.00 C ATOM 491 O GLY A 31 -3.044 14.496 0.659 1.00 0.00 O ATOM 0 H GLY A 31 -4.448 12.239 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.411 14.444 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.764 14.975 -1.197 1.00 0.00 H new ATOM 495 N SER A 32 -3.181 12.366 -0.056 1.00 0.00 N ATOM 496 CA SER A 32 -2.485 11.817 1.102 1.00 0.00 C ATOM 497 C SER A 32 -1.011 11.582 0.789 1.00 0.00 C ATOM 498 O SER A 32 -0.595 11.649 -0.368 1.00 0.00 O ATOM 499 CB SER A 32 -3.141 10.507 1.544 1.00 0.00 C ATOM 500 OG SER A 32 -2.339 9.832 2.498 1.00 0.00 O ATOM 0 H SER A 32 -3.472 11.670 -0.742 1.00 0.00 H new ATOM 0 HA SER A 32 -2.554 12.541 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.123 10.714 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.299 9.865 0.677 1.00 0.00 H new ATOM 0 HG SER A 32 -2.314 8.876 2.286 1.00 0.00 H new ATOM 506 N ILE A 33 -0.225 11.309 1.825 1.00 0.00 N ATOM 507 CA ILE A 33 1.202 11.066 1.656 1.00 0.00 C ATOM 508 C ILE A 33 1.579 9.645 2.073 1.00 0.00 C ATOM 509 O ILE A 33 2.514 9.059 1.527 1.00 0.00 O ATOM 510 CB ILE A 33 2.041 12.086 2.455 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.537 11.821 2.263 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.669 12.047 3.930 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.422 12.900 2.848 1.00 0.00 C ATOM 0 H ILE A 33 -0.552 11.251 2.789 1.00 0.00 H new ATOM 0 HA ILE A 33 1.423 11.186 0.595 1.00 0.00 H new ATOM 0 HB ILE A 33 1.822 13.084 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.790 10.866 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.747 11.728 1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.271 12.773 4.476 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.613 12.291 4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.856 11.049 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.468 12.646 2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.196 13.854 2.371 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.240 12.978 3.920 1.00 0.00 H new ATOM 525 N PHE A 34 0.845 9.091 3.036 1.00 0.00 N ATOM 526 CA PHE A 34 1.105 7.734 3.512 1.00 0.00 C ATOM 527 C PHE A 34 -0.137 6.859 3.379 1.00 0.00 C ATOM 528 O PHE A 34 -1.264 7.352 3.412 1.00 0.00 O ATOM 529 CB PHE A 34 1.576 7.749 4.969 1.00 0.00 C ATOM 530 CG PHE A 34 3.033 8.076 5.129 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.545 9.274 4.660 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.893 7.183 5.749 1.00 0.00 C ATOM 533 CE1 PHE A 34 4.885 9.576 4.806 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.234 7.479 5.899 1.00 0.00 C ATOM 535 CZ PHE A 34 5.731 8.679 5.427 1.00 0.00 C ATOM 0 H PHE A 34 0.067 9.560 3.501 1.00 0.00 H new ATOM 0 HA PHE A 34 1.895 7.313 2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.986 8.478 5.525 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.380 6.774 5.415 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.889 9.981 4.174 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.510 6.244 6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.271 10.514 4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.893 6.774 6.384 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.779 8.914 5.544 1.00 0.00 H new ATOM 545 N GLY A 35 0.080 5.556 3.231 1.00 0.00 N ATOM 546 CA GLY A 35 -1.026 4.626 3.095 1.00 0.00 C ATOM 547 C GLY A 35 -0.697 3.253 3.647 1.00 0.00 C ATOM 548 O GLY A 35 0.074 3.127 4.599 1.00 0.00 O ATOM 0 H GLY A 35 1.005 5.127 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.898 5.024 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.295 4.537 2.042 1.00 0.00 H new ATOM 552 N THR A 36 -1.280 2.220 3.047 1.00 0.00 N ATOM 553 CA THR A 36 -1.043 0.850 3.484 1.00 0.00 C ATOM 554 C THR A 36 -0.861 -0.081 2.289 1.00 0.00 C ATOM 555 O THR A 36 -1.097 0.309 1.145 1.00 0.00 O ATOM 556 CB THR A 36 -2.202 0.361 4.354 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.734 1.424 5.125 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.808 -0.746 5.309 1.00 0.00 C ATOM 0 H THR A 36 -1.920 2.306 2.257 1.00 0.00 H new ATOM 0 HA THR A 36 -0.126 0.838 4.073 1.00 0.00 H new ATOM 0 HB THR A 36 -2.942 -0.029 3.656 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.475 1.091 5.673 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.676 -1.046 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.439 -1.601 4.743 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.024 -0.388 5.977 1.00 0.00 H new ATOM 566 N CYS A 37 -0.436 -1.310 2.563 1.00 0.00 N ATOM 567 CA CYS A 37 -0.220 -2.296 1.511 1.00 0.00 C ATOM 568 C CYS A 37 -1.305 -3.369 1.533 1.00 0.00 C ATOM 569 O CYS A 37 -1.586 -3.961 2.575 1.00 0.00 O ATOM 570 CB CYS A 37 1.157 -2.945 1.668 1.00 0.00 C ATOM 571 SG CYS A 37 1.649 -3.996 0.263 1.00 0.00 S ATOM 0 H CYS A 37 -0.234 -1.647 3.505 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.267 -1.780 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.903 -2.161 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.162 -3.547 2.577 1.00 0.00 H new ATOM 576 N SER A 38 -1.911 -3.614 0.376 1.00 0.00 N ATOM 577 CA SER A 38 -2.965 -4.615 0.260 1.00 0.00 C ATOM 578 C SER A 38 -2.692 -5.558 -0.908 1.00 0.00 C ATOM 579 O SER A 38 -2.075 -5.170 -1.900 1.00 0.00 O ATOM 580 CB SER A 38 -4.323 -3.937 0.077 1.00 0.00 C ATOM 581 OG SER A 38 -4.839 -3.483 1.316 1.00 0.00 O ATOM 0 H SER A 38 -1.690 -3.132 -0.496 1.00 0.00 H new ATOM 0 HA SER A 38 -2.980 -5.199 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.223 -3.096 -0.609 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.024 -4.637 -0.377 1.00 0.00 H new ATOM 0 HG SER A 38 -5.707 -3.052 1.171 1.00 0.00 H new ATOM 587 N ARG A 39 -3.157 -6.797 -0.785 1.00 0.00 N ATOM 588 CA ARG A 39 -2.961 -7.792 -1.834 1.00 0.00 C ATOM 589 C ARG A 39 -3.790 -7.451 -3.068 1.00 0.00 C ATOM 590 O ARG A 39 -4.798 -6.751 -2.976 1.00 0.00 O ATOM 591 CB ARG A 39 -3.333 -9.187 -1.326 1.00 0.00 C ATOM 592 CG ARG A 39 -4.642 -9.229 -0.556 1.00 0.00 C ATOM 593 CD ARG A 39 -5.397 -10.524 -0.810 1.00 0.00 C ATOM 594 NE ARG A 39 -6.839 -10.361 -0.640 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.683 -11.374 -0.449 1.00 0.00 C ATOM 596 NH1 ARG A 39 -7.233 -12.622 -0.402 1.00 0.00 N ATOM 597 NH2 ARG A 39 -8.979 -11.139 -0.304 1.00 0.00 N ATOM 0 H ARG A 39 -3.671 -7.136 0.028 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.907 -7.785 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.400 -9.867 -2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.533 -9.555 -0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.441 -9.127 0.510 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.263 -8.382 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.189 -10.872 -1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.036 -11.293 -0.127 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.222 -9.416 -0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.236 -12.809 -0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.884 -13.394 -0.255 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.331 -10.182 -0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.625 -11.915 -0.158 1.00 0.00 H new ATOM 611 N ARG A 40 -3.358 -7.952 -4.220 1.00 0.00 N ATOM 612 CA ARG A 40 -4.059 -7.702 -5.473 1.00 0.00 C ATOM 613 C ARG A 40 -5.190 -8.706 -5.674 1.00 0.00 C ATOM 614 O ARG A 40 -4.951 -9.906 -5.808 1.00 0.00 O ATOM 615 CB ARG A 40 -3.084 -7.771 -6.650 1.00 0.00 C ATOM 616 CG ARG A 40 -3.652 -7.216 -7.946 1.00 0.00 C ATOM 617 CD ARG A 40 -4.405 -8.280 -8.730 1.00 0.00 C ATOM 618 NE ARG A 40 -3.622 -8.786 -9.857 1.00 0.00 N ATOM 619 CZ ARG A 40 -2.878 -9.891 -9.815 1.00 0.00 C ATOM 620 NH1 ARG A 40 -2.807 -10.617 -8.706 1.00 0.00 N ATOM 621 NH2 ARG A 40 -2.199 -10.269 -10.890 1.00 0.00 N ATOM 0 H ARG A 40 -2.525 -8.534 -4.312 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.490 -6.702 -5.426 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.179 -7.219 -6.394 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.790 -8.809 -6.807 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.322 -6.385 -7.724 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.842 -6.818 -8.557 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.661 -9.106 -8.067 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.343 -7.864 -9.098 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.647 -8.260 -10.730 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.325 -10.331 -7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.235 -11.461 -8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.247 -9.715 -11.745 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.628 -11.114 -10.862 1.00 0.00 H new ATOM 635 N ASN A 41 -6.422 -8.207 -5.691 1.00 0.00 N ATOM 636 CA ASN A 41 -7.589 -9.062 -5.876 1.00 0.00 C ATOM 637 C ASN A 41 -7.816 -9.363 -7.353 1.00 0.00 C ATOM 638 O ASN A 41 -7.617 -8.502 -8.210 1.00 0.00 O ATOM 639 CB ASN A 41 -8.832 -8.397 -5.281 1.00 0.00 C ATOM 640 CG ASN A 41 -9.147 -7.066 -5.936 1.00 0.00 C ATOM 641 OD1 ASN A 41 -9.475 -7.008 -7.121 1.00 0.00 O ATOM 642 ND2 ASN A 41 -9.048 -5.990 -5.166 1.00 0.00 N ATOM 0 H ASN A 41 -6.638 -7.216 -5.579 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.405 -10.003 -5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -9.686 -9.065 -5.393 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.683 -8.246 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.247 -5.067 -5.551 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.773 -6.086 -4.189 1.00 0.00 H new ATOM 649 N PHE A 42 -8.236 -10.590 -7.643 1.00 0.00 N ATOM 650 CA PHE A 42 -8.490 -11.006 -9.018 1.00 0.00 C ATOM 651 C PHE A 42 -9.841 -10.486 -9.501 1.00 0.00 C ATOM 652 O PHE A 42 -10.779 -10.425 -8.678 1.00 0.00 O ATOM 653 CB PHE A 42 -8.444 -12.531 -9.128 1.00 0.00 C ATOM 654 CG PHE A 42 -7.289 -13.040 -9.943 1.00 0.00 C ATOM 655 CD1 PHE A 42 -7.368 -13.088 -11.325 1.00 0.00 C ATOM 656 CD2 PHE A 42 -6.124 -13.468 -9.326 1.00 0.00 C ATOM 657 CE1 PHE A 42 -6.307 -13.554 -12.078 1.00 0.00 C ATOM 658 CE2 PHE A 42 -5.060 -13.936 -10.074 1.00 0.00 C ATOM 659 CZ PHE A 42 -5.152 -13.979 -11.452 1.00 0.00 C ATOM 660 OXT PHE A 42 -9.949 -10.144 -10.697 1.00 0.00 O ATOM 0 H PHE A 42 -8.408 -11.314 -6.945 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.711 -10.582 -9.652 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.387 -12.958 -8.127 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -9.375 -12.883 -9.572 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -8.269 -12.757 -11.820 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -6.047 -13.435 -8.249 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.381 -13.586 -13.155 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.158 -14.268 -9.582 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.322 -14.344 -12.038 1.00 0.00 H new TER 670 PHE A 42