USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 Set 1.1: A 1 CYS SG : rot 83:sc= -34.8! USER MOD Set 1.2: A 10 CYS SG : rot 23:sc= -26! USER MOD Single : A 1 CYS N :NH3+ 156:sc= -7.44! (180deg=-7.93!) USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.871! USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2.7 K(o=-2.7,f=-3.8) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.151 (180deg=-1.83!) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= -0.655 (180deg=-2.33!) USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00338 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 140:sc= -0.105 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 70:sc= -5.35! USER MOD Single : A 27 HIS : no HD1:sc= -6.69! C(o=-6.7!,f=-5!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.663 -4.118 2.427 1.00 0.00 N ATOM 2 CA CYS A 1 -3.011 -5.307 1.908 1.00 0.00 C ATOM 3 C CYS A 1 -2.782 -6.278 3.069 1.00 0.00 C ATOM 4 O CYS A 1 -3.687 -6.519 3.866 1.00 0.00 O ATOM 5 CB CYS A 1 -1.705 -4.967 1.185 1.00 0.00 C ATOM 6 SG CYS A 1 -0.496 -4.028 2.187 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.470 -3.313 1.797 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.689 -4.279 2.478 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.297 -3.909 3.378 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.652 -5.778 1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.238 -5.894 0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.941 -4.390 0.291 1.00 0.00 H new ATOM 0 HG CYS A 1 0.183 -4.850 2.931 1.00 0.00 H new ATOM 11 N THR A 2 -1.569 -6.805 3.128 1.00 0.00 N ATOM 12 CA THR A 2 -1.210 -7.742 4.179 1.00 0.00 C ATOM 13 C THR A 2 -0.016 -8.596 3.748 1.00 0.00 C ATOM 14 O THR A 2 0.441 -9.456 4.500 1.00 0.00 O ATOM 15 CB THR A 2 -2.454 -8.565 4.523 1.00 0.00 C ATOM 16 OG1 THR A 2 -1.931 -9.787 5.037 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.237 -8.991 3.278 1.00 0.00 C ATOM 0 H THR A 2 -0.821 -6.601 2.465 1.00 0.00 H new ATOM 0 HA THR A 2 -0.887 -7.221 5.080 1.00 0.00 H new ATOM 0 HB THR A 2 -3.102 -7.985 5.180 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.047 -9.626 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.109 -9.572 3.578 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.561 -8.105 2.731 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.599 -9.599 2.637 1.00 0.00 H new ATOM 25 N THR A 3 0.453 -8.332 2.538 1.00 0.00 N ATOM 26 CA THR A 3 1.586 -9.065 1.997 1.00 0.00 C ATOM 27 C THR A 3 2.811 -8.894 2.897 1.00 0.00 C ATOM 28 O THR A 3 2.910 -9.529 3.945 1.00 0.00 O ATOM 29 CB THR A 3 1.816 -8.590 0.561 1.00 0.00 C ATOM 30 OG1 THR A 3 0.684 -9.081 -0.152 1.00 0.00 O ATOM 31 CG2 THR A 3 3.005 -9.285 -0.102 1.00 0.00 C ATOM 0 H THR A 3 0.069 -7.620 1.916 1.00 0.00 H new ATOM 0 HA THR A 3 1.387 -10.136 1.972 1.00 0.00 H new ATOM 0 HB THR A 3 1.978 -7.512 0.557 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.750 -8.817 -1.093 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.124 -8.911 -1.119 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.911 -9.079 0.468 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.829 -10.360 -0.129 1.00 0.00 H new ATOM 39 N GLY A 4 3.714 -8.031 2.455 1.00 0.00 N ATOM 40 CA GLY A 4 4.930 -7.767 3.208 1.00 0.00 C ATOM 41 C GLY A 4 5.109 -6.268 3.451 1.00 0.00 C ATOM 42 O GLY A 4 4.290 -5.641 4.122 1.00 0.00 O ATOM 0 H GLY A 4 3.629 -7.505 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.892 -8.292 4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.791 -8.156 2.664 1.00 0.00 H new ATOM 46 N PRO A 5 6.216 -5.721 2.879 1.00 0.00 N ATOM 47 CA PRO A 5 6.512 -4.307 3.027 1.00 0.00 C ATOM 48 C PRO A 5 5.595 -3.458 2.145 1.00 0.00 C ATOM 49 O PRO A 5 5.820 -2.260 1.981 1.00 0.00 O ATOM 50 CB PRO A 5 7.981 -4.173 2.658 1.00 0.00 C ATOM 51 CG PRO A 5 8.329 -5.428 1.873 1.00 0.00 C ATOM 52 CD PRO A 5 7.208 -6.433 2.079 1.00 0.00 C ATOM 0 HA PRO A 5 6.333 -3.944 4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.154 -3.278 2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.601 -4.085 3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.444 -5.196 0.814 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.279 -5.840 2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.789 -6.760 1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.565 -7.325 2.593 1.00 0.00 H new ATOM 60 N CYS A 6 4.580 -4.113 1.600 1.00 0.00 N ATOM 61 CA CYS A 6 3.627 -3.433 0.739 1.00 0.00 C ATOM 62 C CYS A 6 4.383 -2.877 -0.469 1.00 0.00 C ATOM 63 O CYS A 6 4.048 -3.186 -1.612 1.00 0.00 O ATOM 64 CB CYS A 6 2.867 -2.338 1.490 1.00 0.00 C ATOM 65 SG CYS A 6 3.759 -0.747 1.637 1.00 0.00 S ATOM 0 H CYS A 6 4.397 -5.107 1.738 1.00 0.00 H new ATOM 0 HA CYS A 6 2.871 -4.141 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.918 -2.161 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.631 -2.700 2.491 1.00 0.00 H new ATOM 70 N CYS A 7 5.389 -2.067 -0.176 1.00 0.00 N ATOM 71 CA CYS A 7 6.196 -1.464 -1.225 1.00 0.00 C ATOM 72 C CYS A 7 6.635 -2.570 -2.187 1.00 0.00 C ATOM 73 O CYS A 7 7.801 -2.962 -2.198 1.00 0.00 O ATOM 74 CB CYS A 7 7.390 -0.700 -0.650 1.00 0.00 C ATOM 75 SG CYS A 7 7.249 1.123 -0.740 1.00 0.00 S ATOM 0 H CYS A 7 5.665 -1.813 0.773 1.00 0.00 H new ATOM 0 HA CYS A 7 5.603 -0.727 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.521 -0.989 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.291 -1.008 -1.182 1.00 0.00 H new ATOM 80 N ARG A 8 5.678 -3.041 -2.972 1.00 0.00 N ATOM 81 CA ARG A 8 5.951 -4.094 -3.935 1.00 0.00 C ATOM 82 C ARG A 8 5.350 -5.418 -3.461 1.00 0.00 C ATOM 83 O ARG A 8 5.283 -6.381 -4.221 1.00 0.00 O ATOM 84 CB ARG A 8 7.456 -4.271 -4.146 1.00 0.00 C ATOM 85 CG ARG A 8 7.739 -5.190 -5.336 1.00 0.00 C ATOM 86 CD ARG A 8 7.647 -4.422 -6.656 1.00 0.00 C ATOM 87 NE ARG A 8 7.307 -5.350 -7.758 1.00 0.00 N ATOM 88 CZ ARG A 8 7.306 -5.006 -9.064 1.00 0.00 C ATOM 89 NH1 ARG A 8 7.627 -3.750 -9.442 1.00 0.00 N ATOM 90 NH2 ARG A 8 6.987 -5.915 -9.965 1.00 0.00 N ATOM 0 H ARG A 8 4.712 -2.713 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 8 5.495 -3.803 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.920 -3.299 -4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.907 -4.688 -3.245 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.732 -5.627 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.026 -6.015 -5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.890 -3.641 -6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.595 -3.927 -6.865 1.00 0.00 H new ATOM 0 HE ARG A 8 7.058 -6.309 -7.516 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.873 -3.053 -8.739 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.624 -3.498 -10.430 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.746 -6.862 -9.671 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.981 -5.671 -10.955 1.00 0.00 H new ATOM 104 N GLN A 9 4.928 -5.424 -2.205 1.00 0.00 N ATOM 105 CA GLN A 9 4.335 -6.615 -1.619 1.00 0.00 C ATOM 106 C GLN A 9 3.322 -6.226 -0.540 1.00 0.00 C ATOM 107 O GLN A 9 3.614 -6.315 0.652 1.00 0.00 O ATOM 108 CB GLN A 9 5.412 -7.540 -1.051 1.00 0.00 C ATOM 109 CG GLN A 9 5.772 -8.641 -2.051 1.00 0.00 C ATOM 110 CD GLN A 9 5.582 -10.027 -1.434 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.807 -10.246 -0.254 1.00 0.00 O ATOM 112 NE2 GLN A 9 5.156 -10.948 -2.293 1.00 0.00 N ATOM 0 H GLN A 9 4.985 -4.623 -1.576 1.00 0.00 H new ATOM 0 HA GLN A 9 3.811 -7.161 -2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.302 -6.960 -0.807 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.059 -7.988 -0.122 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.149 -8.547 -2.941 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.807 -8.521 -2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.987 -10.697 -3.267 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.998 -11.905 -1.978 1.00 0.00 H new ATOM 121 N CYS A 10 2.152 -5.804 -0.998 1.00 0.00 N ATOM 122 CA CYS A 10 1.093 -5.402 -0.088 1.00 0.00 C ATOM 123 C CYS A 10 0.560 -4.042 -0.541 1.00 0.00 C ATOM 124 O CYS A 10 -0.608 -3.724 -0.321 1.00 0.00 O ATOM 125 CB CYS A 10 1.578 -5.370 1.363 1.00 0.00 C ATOM 126 SG CYS A 10 0.741 -4.136 2.425 1.00 0.00 S ATOM 0 H CYS A 10 1.914 -5.732 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 10 0.287 -6.135 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.438 -6.359 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.649 -5.167 1.369 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.423 -3.850 1.923 1.00 0.00 H new ATOM 131 N LYS A 11 1.442 -3.274 -1.166 1.00 0.00 N ATOM 132 CA LYS A 11 1.073 -1.957 -1.653 1.00 0.00 C ATOM 133 C LYS A 11 0.598 -2.067 -3.104 1.00 0.00 C ATOM 134 O LYS A 11 0.691 -1.105 -3.865 1.00 0.00 O ATOM 135 CB LYS A 11 2.228 -0.971 -1.457 1.00 0.00 C ATOM 136 CG LYS A 11 3.062 -0.844 -2.734 1.00 0.00 C ATOM 137 CD LYS A 11 2.714 0.441 -3.490 1.00 0.00 C ATOM 138 CE LYS A 11 3.007 0.294 -4.983 1.00 0.00 C ATOM 139 NZ LYS A 11 2.539 -1.021 -5.477 1.00 0.00 N ATOM 0 H LYS A 11 2.410 -3.540 -1.346 1.00 0.00 H new ATOM 0 HA LYS A 11 0.240 -1.557 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.834 0.006 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.862 -1.306 -0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.122 -0.846 -2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.885 -1.707 -3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.660 0.679 -3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.288 1.273 -3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.514 1.093 -5.537 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.078 0.396 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.428 -0.984 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.235 -1.753 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.625 -1.251 -5.038 1.00 0.00 H new ATOM 153 N LEU A 12 0.101 -3.247 -3.442 1.00 0.00 N ATOM 154 CA LEU A 12 -0.387 -3.496 -4.787 1.00 0.00 C ATOM 155 C LEU A 12 -1.078 -2.237 -5.315 1.00 0.00 C ATOM 156 O LEU A 12 -1.065 -1.973 -6.515 1.00 0.00 O ATOM 157 CB LEU A 12 -1.276 -4.741 -4.813 1.00 0.00 C ATOM 158 CG LEU A 12 -2.722 -4.544 -4.357 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.582 -3.978 -5.489 1.00 0.00 C ATOM 160 CD2 LEU A 12 -3.302 -5.842 -3.792 1.00 0.00 C ATOM 0 H LEU A 12 0.026 -4.042 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 12 0.443 -3.711 -5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.287 -5.133 -5.830 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.818 -5.503 -4.182 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.728 -3.811 -3.550 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.606 -3.848 -5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.181 -3.015 -5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.573 -4.668 -6.333 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.331 -5.673 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.281 -6.615 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.708 -6.164 -2.937 1.00 0.00 H new ATOM 172 N LYS A 13 -1.667 -1.492 -4.389 1.00 0.00 N ATOM 173 CA LYS A 13 -2.362 -0.267 -4.747 1.00 0.00 C ATOM 174 C LYS A 13 -1.543 0.494 -5.789 1.00 0.00 C ATOM 175 O LYS A 13 -0.358 0.220 -5.973 1.00 0.00 O ATOM 176 CB LYS A 13 -2.679 0.553 -3.494 1.00 0.00 C ATOM 177 CG LYS A 13 -3.321 -0.320 -2.415 1.00 0.00 C ATOM 178 CD LYS A 13 -2.265 -0.871 -1.456 1.00 0.00 C ATOM 179 CE LYS A 13 -2.523 -2.348 -1.144 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.967 -2.653 -1.249 1.00 0.00 N ATOM 0 H LYS A 13 -1.677 -1.713 -3.393 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.325 -0.495 -5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.764 1.001 -3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.351 1.372 -3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.054 0.264 -1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.859 -1.145 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.274 -0.756 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.272 -0.294 -0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.961 -2.976 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.168 -2.582 -0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.179 -3.517 -0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.518 -1.860 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.220 -2.796 -2.248 1.00 0.00 H new ATOM 194 N PRO A 14 -2.223 1.461 -6.462 1.00 0.00 N ATOM 195 CA PRO A 14 -1.571 2.264 -7.482 1.00 0.00 C ATOM 196 C PRO A 14 -0.646 3.308 -6.849 1.00 0.00 C ATOM 197 O PRO A 14 -0.638 4.467 -7.262 1.00 0.00 O ATOM 198 CB PRO A 14 -2.705 2.884 -8.281 1.00 0.00 C ATOM 199 CG PRO A 14 -3.940 2.781 -7.400 1.00 0.00 C ATOM 200 CD PRO A 14 -3.627 1.814 -6.270 1.00 0.00 C ATOM 0 HA PRO A 14 -0.922 1.675 -8.129 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.487 3.923 -8.528 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.852 2.357 -9.224 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.208 3.760 -7.002 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.794 2.428 -7.979 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.789 2.277 -5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.267 0.933 -6.315 1.00 0.00 H new ATOM 208 N ALA A 15 0.110 2.858 -5.859 1.00 0.00 N ATOM 209 CA ALA A 15 1.037 3.737 -5.165 1.00 0.00 C ATOM 210 C ALA A 15 0.258 4.887 -4.525 1.00 0.00 C ATOM 211 O ALA A 15 -0.337 5.705 -5.225 1.00 0.00 O ATOM 212 CB ALA A 15 2.104 4.230 -6.146 1.00 0.00 C ATOM 0 H ALA A 15 0.100 1.896 -5.520 1.00 0.00 H new ATOM 0 HA ALA A 15 1.551 3.201 -4.367 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.799 4.889 -5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.647 3.377 -6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.626 4.776 -6.959 1.00 0.00 H new ATOM 218 N GLY A 16 0.286 4.914 -3.200 1.00 0.00 N ATOM 219 CA GLY A 16 -0.410 5.950 -2.458 1.00 0.00 C ATOM 220 C GLY A 16 0.580 6.846 -1.709 1.00 0.00 C ATOM 221 O GLY A 16 1.413 7.509 -2.327 1.00 0.00 O ATOM 0 H GLY A 16 0.780 4.234 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.007 6.553 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.101 5.493 -1.749 1.00 0.00 H new ATOM 225 N THR A 17 0.456 6.838 -0.390 1.00 0.00 N ATOM 226 CA THR A 17 1.328 7.641 0.449 1.00 0.00 C ATOM 227 C THR A 17 1.648 6.902 1.749 1.00 0.00 C ATOM 228 O THR A 17 0.745 6.423 2.434 1.00 0.00 O ATOM 229 CB THR A 17 0.653 8.997 0.671 1.00 0.00 C ATOM 230 OG1 THR A 17 0.856 9.691 -0.556 1.00 0.00 O ATOM 231 CG2 THR A 17 1.385 9.852 1.708 1.00 0.00 C ATOM 0 H THR A 17 -0.236 6.287 0.118 1.00 0.00 H new ATOM 0 HA THR A 17 2.290 7.815 -0.033 1.00 0.00 H new ATOM 0 HB THR A 17 -0.378 8.842 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.448 10.580 -0.500 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.866 10.803 1.828 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.406 9.327 2.663 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.406 10.036 1.373 1.00 0.00 H new ATOM 239 N THR A 18 2.937 6.830 2.050 1.00 0.00 N ATOM 240 CA THR A 18 3.387 6.156 3.256 1.00 0.00 C ATOM 241 C THR A 18 2.379 6.360 4.389 1.00 0.00 C ATOM 242 O THR A 18 1.970 7.485 4.666 1.00 0.00 O ATOM 243 CB THR A 18 4.788 6.672 3.591 1.00 0.00 C ATOM 244 OG1 THR A 18 5.659 5.782 2.899 1.00 0.00 O ATOM 245 CG2 THR A 18 5.148 6.475 5.064 1.00 0.00 C ATOM 0 H THR A 18 3.683 7.227 1.480 1.00 0.00 H new ATOM 0 HA THR A 18 3.448 5.078 3.107 1.00 0.00 H new ATOM 0 HB THR A 18 4.855 7.731 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.590 6.044 3.059 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.152 6.858 5.248 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.434 7.013 5.688 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.115 5.413 5.308 1.00 0.00 H new ATOM 253 N CYS A 19 2.006 5.251 5.012 1.00 0.00 N ATOM 254 CA CYS A 19 1.054 5.292 6.109 1.00 0.00 C ATOM 255 C CYS A 19 0.156 6.516 5.917 1.00 0.00 C ATOM 256 O CYS A 19 0.060 7.364 6.803 1.00 0.00 O ATOM 257 CB CYS A 19 1.755 5.305 7.467 1.00 0.00 C ATOM 258 SG CYS A 19 3.288 4.308 7.550 1.00 0.00 S ATOM 0 H CYS A 19 2.346 4.318 4.778 1.00 0.00 H new ATOM 0 HA CYS A 19 0.444 4.389 6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.995 6.336 7.726 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.059 4.940 8.223 1.00 0.00 H new ATOM 263 N TRP A 20 -0.479 6.570 4.755 1.00 0.00 N ATOM 264 CA TRP A 20 -1.366 7.676 4.438 1.00 0.00 C ATOM 265 C TRP A 20 -2.800 7.232 4.730 1.00 0.00 C ATOM 266 O TRP A 20 -3.475 7.816 5.575 1.00 0.00 O ATOM 267 CB TRP A 20 -1.167 8.141 2.994 1.00 0.00 C ATOM 268 CG TRP A 20 -2.116 9.261 2.564 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.024 9.240 1.578 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.215 10.577 3.149 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.699 10.441 1.486 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.191 11.279 2.473 1.00 0.00 C ATOM 273 CE3 TRP A 20 -1.504 11.154 4.216 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -3.544 12.597 2.787 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -1.869 12.471 4.518 1.00 0.00 C ATOM 276 CH2 TRP A 20 -2.849 13.192 3.846 1.00 0.00 C ATOM 0 H TRP A 20 -0.397 5.866 4.022 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.138 8.543 5.058 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.139 8.483 2.872 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.301 7.289 2.327 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.205 8.390 0.936 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.434 10.671 0.818 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.737 10.623 4.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.311 13.126 2.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.353 12.961 5.330 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -3.073 14.207 4.140 1.00 0.00 H new ATOM 287 N LYS A 21 -3.224 6.200 4.014 1.00 0.00 N ATOM 288 CA LYS A 21 -4.566 5.671 4.185 1.00 0.00 C ATOM 289 C LYS A 21 -5.571 6.614 3.522 1.00 0.00 C ATOM 290 O LYS A 21 -5.651 7.790 3.875 1.00 0.00 O ATOM 291 CB LYS A 21 -4.853 5.407 5.665 1.00 0.00 C ATOM 292 CG LYS A 21 -6.180 6.040 6.087 1.00 0.00 C ATOM 293 CD LYS A 21 -5.956 7.409 6.729 1.00 0.00 C ATOM 294 CE LYS A 21 -6.988 7.678 7.826 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.762 8.902 7.521 1.00 0.00 N ATOM 0 H LYS A 21 -2.661 5.716 3.314 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.661 4.705 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.884 4.333 5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.044 5.810 6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.830 6.144 5.218 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.692 5.384 6.791 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.952 7.457 7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.019 8.186 5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.663 6.827 7.915 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.486 7.788 8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.458 9.070 8.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.116 9.715 7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.257 8.783 6.614 1.00 0.00 H new ATOM 309 N THR A 22 -6.314 6.064 2.573 1.00 0.00 N ATOM 310 CA THR A 22 -7.310 6.843 1.858 1.00 0.00 C ATOM 311 C THR A 22 -8.523 7.107 2.751 1.00 0.00 C ATOM 312 O THR A 22 -8.380 7.298 3.958 1.00 0.00 O ATOM 313 CB THR A 22 -7.656 6.096 0.568 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.398 4.962 1.010 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.423 5.495 -0.110 1.00 0.00 C ATOM 0 H THR A 22 -6.246 5.089 2.283 1.00 0.00 H new ATOM 0 HA THR A 22 -6.925 7.826 1.589 1.00 0.00 H new ATOM 0 HB THR A 22 -8.153 6.777 -0.123 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.145 4.800 0.396 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.725 4.976 -1.020 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.722 6.291 -0.361 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.943 4.789 0.568 1.00 0.00 H new ATOM 323 N SER A 23 -9.690 7.106 2.124 1.00 0.00 N ATOM 324 CA SER A 23 -10.929 7.344 2.848 1.00 0.00 C ATOM 325 C SER A 23 -11.739 6.049 2.937 1.00 0.00 C ATOM 326 O SER A 23 -12.944 6.082 3.183 1.00 0.00 O ATOM 327 CB SER A 23 -11.757 8.443 2.179 1.00 0.00 C ATOM 328 OG SER A 23 -11.980 9.547 3.049 1.00 0.00 O ATOM 0 H SER A 23 -9.805 6.944 1.123 1.00 0.00 H new ATOM 0 HA SER A 23 -10.678 7.679 3.854 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.244 8.787 1.281 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.715 8.032 1.861 1.00 0.00 H new ATOM 0 HG SER A 23 -12.510 10.228 2.584 1.00 0.00 H new ATOM 334 N LEU A 24 -11.045 4.938 2.732 1.00 0.00 N ATOM 335 CA LEU A 24 -11.684 3.635 2.786 1.00 0.00 C ATOM 336 C LEU A 24 -10.629 2.545 2.591 1.00 0.00 C ATOM 337 O LEU A 24 -10.333 1.790 3.516 1.00 0.00 O ATOM 338 CB LEU A 24 -12.837 3.562 1.782 1.00 0.00 C ATOM 339 CG LEU A 24 -13.538 2.207 1.665 1.00 0.00 C ATOM 340 CD1 LEU A 24 -15.025 2.385 1.350 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.838 1.314 0.638 1.00 0.00 C ATOM 0 H LEU A 24 -10.046 4.915 2.528 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.133 3.472 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.580 4.311 2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.455 3.837 0.799 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.470 1.703 2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.500 1.407 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.500 2.957 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -15.136 2.918 0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -13.356 0.357 0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.853 1.800 -0.337 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.805 1.148 0.944 1.00 0.00 H new ATOM 353 N THR A 25 -10.089 2.498 1.382 1.00 0.00 N ATOM 354 CA THR A 25 -9.072 1.513 1.055 1.00 0.00 C ATOM 355 C THR A 25 -7.936 1.558 2.078 1.00 0.00 C ATOM 356 O THR A 25 -8.053 0.991 3.164 1.00 0.00 O ATOM 357 CB THR A 25 -8.608 1.773 -0.381 1.00 0.00 C ATOM 358 OG1 THR A 25 -9.571 1.096 -1.185 1.00 0.00 O ATOM 359 CG2 THR A 25 -7.290 1.068 -0.706 1.00 0.00 C ATOM 0 H THR A 25 -10.336 3.126 0.617 1.00 0.00 H new ATOM 0 HA THR A 25 -9.471 0.500 1.106 1.00 0.00 H new ATOM 0 HB THR A 25 -8.495 2.846 -0.537 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.348 1.214 -2.132 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.006 1.285 -1.736 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.511 1.424 -0.032 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.413 -0.008 -0.582 1.00 0.00 H new ATOM 367 N SER A 26 -6.865 2.236 1.695 1.00 0.00 N ATOM 368 CA SER A 26 -5.708 2.361 2.567 1.00 0.00 C ATOM 369 C SER A 26 -4.437 2.510 1.730 1.00 0.00 C ATOM 370 O SER A 26 -3.877 1.519 1.263 1.00 0.00 O ATOM 371 CB SER A 26 -5.591 1.157 3.503 1.00 0.00 C ATOM 372 OG SER A 26 -4.354 1.151 4.211 1.00 0.00 O ATOM 0 H SER A 26 -6.773 2.705 0.794 1.00 0.00 H new ATOM 0 HA SER A 26 -5.837 3.252 3.182 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.416 1.169 4.215 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.683 0.238 2.925 1.00 0.00 H new ATOM 0 HG SER A 26 -4.349 1.880 4.866 1.00 0.00 H new ATOM 378 N HIS A 27 -4.016 3.756 1.565 1.00 0.00 N ATOM 379 CA HIS A 27 -2.821 4.048 0.793 1.00 0.00 C ATOM 380 C HIS A 27 -1.607 4.094 1.724 1.00 0.00 C ATOM 381 O HIS A 27 -0.668 4.851 1.486 1.00 0.00 O ATOM 382 CB HIS A 27 -2.997 5.334 -0.016 1.00 0.00 C ATOM 383 CG HIS A 27 -3.701 5.137 -1.337 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.761 3.913 -1.980 1.00 0.00 N ATOM 385 CD2 HIS A 27 -4.376 6.021 -2.128 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.443 4.064 -3.106 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.822 5.372 -3.196 1.00 0.00 N ATOM 0 H HIS A 27 -4.483 4.576 1.954 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.649 3.253 0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.560 6.052 0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.016 5.772 -0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.522 7.071 -1.920 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.661 3.289 -3.826 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.360 5.783 -3.959 1.00 0.00 H new ATOM 396 N TYR A 28 -1.667 3.274 2.763 1.00 0.00 N ATOM 397 CA TYR A 28 -0.585 3.212 3.730 1.00 0.00 C ATOM 398 C TYR A 28 0.704 2.708 3.079 1.00 0.00 C ATOM 399 O TYR A 28 1.338 1.782 3.582 1.00 0.00 O ATOM 400 CB TYR A 28 -1.030 2.208 4.797 1.00 0.00 C ATOM 401 CG TYR A 28 -1.260 2.828 6.177 1.00 0.00 C ATOM 402 CD1 TYR A 28 -2.332 3.673 6.383 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.396 2.543 7.214 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.549 4.256 7.682 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.613 3.127 8.513 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.678 3.954 8.683 1.00 0.00 C ATOM 407 OH TYR A 28 -1.883 4.506 9.908 1.00 0.00 O ATOM 0 H TYR A 28 -2.448 2.647 2.956 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.383 4.200 4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.951 1.728 4.468 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.276 1.426 4.882 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.008 3.897 5.571 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.443 1.882 7.052 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.384 4.918 7.858 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.056 2.912 9.333 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.185 4.202 10.525 1.00 0.00 H new ATOM 417 N CYS A 29 1.054 3.339 1.968 1.00 0.00 N ATOM 418 CA CYS A 29 2.257 2.966 1.242 1.00 0.00 C ATOM 419 C CYS A 29 2.331 3.810 -0.031 1.00 0.00 C ATOM 420 O CYS A 29 1.385 4.524 -0.364 1.00 0.00 O ATOM 421 CB CYS A 29 2.290 1.467 0.935 1.00 0.00 C ATOM 422 SG CYS A 29 3.904 0.841 0.343 1.00 0.00 S ATOM 0 H CYS A 29 0.526 4.106 1.552 1.00 0.00 H new ATOM 0 HA CYS A 29 3.133 3.164 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.012 0.920 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.533 1.248 0.182 1.00 0.00 H new ATOM 427 N THR A 30 3.463 3.702 -0.710 1.00 0.00 N ATOM 428 CA THR A 30 3.673 4.448 -1.940 1.00 0.00 C ATOM 429 C THR A 30 4.104 3.506 -3.067 1.00 0.00 C ATOM 430 O THR A 30 3.602 3.601 -4.186 1.00 0.00 O ATOM 431 CB THR A 30 4.687 5.556 -1.653 1.00 0.00 C ATOM 432 OG1 THR A 30 5.351 5.750 -2.899 1.00 0.00 O ATOM 433 CG2 THR A 30 5.798 5.104 -0.704 1.00 0.00 C ATOM 0 H THR A 30 4.245 3.109 -0.432 1.00 0.00 H new ATOM 0 HA THR A 30 2.749 4.914 -2.283 1.00 0.00 H new ATOM 0 HB THR A 30 4.172 6.416 -1.224 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.026 6.454 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.490 5.929 -0.535 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.362 4.795 0.246 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.335 4.265 -1.146 1.00 0.00 H new ATOM 441 N GLY A 31 5.030 2.618 -2.732 1.00 0.00 N ATOM 442 CA GLY A 31 5.534 1.662 -3.702 1.00 0.00 C ATOM 443 C GLY A 31 7.063 1.621 -3.689 1.00 0.00 C ATOM 444 O GLY A 31 7.717 2.569 -4.124 1.00 0.00 O ATOM 0 H GLY A 31 5.443 2.541 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.138 0.671 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.182 1.930 -4.698 1.00 0.00 H new ATOM 448 N LYS A 32 7.590 0.517 -3.185 1.00 0.00 N ATOM 449 CA LYS A 32 9.031 0.340 -3.110 1.00 0.00 C ATOM 450 C LYS A 32 9.607 1.325 -2.091 1.00 0.00 C ATOM 451 O LYS A 32 9.587 2.534 -2.311 1.00 0.00 O ATOM 452 CB LYS A 32 9.658 0.456 -4.500 1.00 0.00 C ATOM 453 CG LYS A 32 11.105 0.946 -4.411 1.00 0.00 C ATOM 454 CD LYS A 32 11.169 2.474 -4.437 1.00 0.00 C ATOM 455 CE LYS A 32 12.155 2.963 -5.501 1.00 0.00 C ATOM 456 NZ LYS A 32 11.430 3.457 -6.692 1.00 0.00 N ATOM 0 H LYS A 32 7.045 -0.266 -2.824 1.00 0.00 H new ATOM 0 HA LYS A 32 9.275 -0.663 -2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.629 -0.513 -4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.074 1.145 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.563 0.575 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.682 0.540 -5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.178 2.880 -4.640 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.471 2.846 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.777 3.759 -5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.824 2.151 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.114 3.785 -7.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.855 2.688 -7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.810 4.246 -6.419 1.00 0.00 H new ATOM 470 N SER A 33 10.109 0.769 -0.998 1.00 0.00 N ATOM 471 CA SER A 33 10.691 1.583 0.056 1.00 0.00 C ATOM 472 C SER A 33 9.616 1.968 1.074 1.00 0.00 C ATOM 473 O SER A 33 9.531 3.123 1.487 1.00 0.00 O ATOM 474 CB SER A 33 11.350 2.840 -0.518 1.00 0.00 C ATOM 475 OG SER A 33 12.408 3.314 0.310 1.00 0.00 O ATOM 0 H SER A 33 10.125 -0.235 -0.819 1.00 0.00 H new ATOM 0 HA SER A 33 11.462 0.995 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.738 2.624 -1.513 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.600 3.623 -0.631 1.00 0.00 H new ATOM 0 HG SER A 33 12.803 4.116 -0.091 1.00 0.00 H new ATOM 481 N CYS A 34 8.822 0.976 1.452 1.00 0.00 N ATOM 482 CA CYS A 34 7.755 1.195 2.413 1.00 0.00 C ATOM 483 C CYS A 34 7.724 0.005 3.374 1.00 0.00 C ATOM 484 O CYS A 34 8.675 -0.773 3.437 1.00 0.00 O ATOM 485 CB CYS A 34 6.406 1.408 1.724 1.00 0.00 C ATOM 486 SG CYS A 34 6.487 2.338 0.150 1.00 0.00 S ATOM 0 H CYS A 34 8.897 0.018 1.109 1.00 0.00 H new ATOM 0 HA CYS A 34 7.949 2.109 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.954 0.435 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.744 1.937 2.409 1.00 0.00 H new ATOM 491 N ASP A 35 6.620 -0.099 4.101 1.00 0.00 N ATOM 492 CA ASP A 35 6.452 -1.182 5.055 1.00 0.00 C ATOM 493 C ASP A 35 5.274 -0.865 5.977 1.00 0.00 C ATOM 494 O ASP A 35 5.340 -1.107 7.182 1.00 0.00 O ATOM 495 CB ASP A 35 7.701 -1.350 5.924 1.00 0.00 C ATOM 496 CG ASP A 35 8.235 -2.780 6.020 1.00 0.00 C ATOM 497 OD1 ASP A 35 9.271 -3.116 5.428 1.00 0.00 O ATOM 498 OD2 ASP A 35 7.531 -3.578 6.750 1.00 0.00 O ATOM 0 H ASP A 35 5.834 0.549 4.048 1.00 0.00 H new ATOM 0 HA ASP A 35 6.276 -2.100 4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.489 -0.710 5.528 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.476 -0.994 6.929 1.00 0.00 H new ATOM 504 N CYS A 36 4.223 -0.326 5.378 1.00 0.00 N ATOM 505 CA CYS A 36 3.031 0.028 6.129 1.00 0.00 C ATOM 506 C CYS A 36 1.858 -0.785 5.581 1.00 0.00 C ATOM 507 O CYS A 36 1.811 -1.090 4.391 1.00 0.00 O ATOM 508 CB CYS A 36 2.756 1.533 6.081 1.00 0.00 C ATOM 509 SG CYS A 36 2.884 2.390 7.693 1.00 0.00 S ATOM 0 H CYS A 36 4.172 -0.125 4.379 1.00 0.00 H new ATOM 0 HA CYS A 36 3.178 -0.213 7.182 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.456 1.994 5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.755 1.692 5.679 1.00 0.00 H new ATOM 514 N PRO A 37 0.912 -1.121 6.500 1.00 0.00 N ATOM 515 CA PRO A 37 -0.259 -1.893 6.119 1.00 0.00 C ATOM 516 C PRO A 37 -1.261 -1.026 5.353 1.00 0.00 C ATOM 517 O PRO A 37 -1.694 0.013 5.848 1.00 0.00 O ATOM 518 CB PRO A 37 -0.817 -2.431 7.427 1.00 0.00 C ATOM 519 CG PRO A 37 -0.216 -1.566 8.524 1.00 0.00 C ATOM 520 CD PRO A 37 0.934 -0.777 7.918 1.00 0.00 C ATOM 0 HA PRO A 37 -0.022 -2.709 5.437 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.906 -2.376 7.439 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.549 -3.478 7.565 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.968 -0.891 8.933 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.138 -2.186 9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.801 0.295 8.068 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.885 -1.048 8.377 1.00 0.00 H new ATOM 528 N LEU A 38 -1.602 -1.488 4.159 1.00 0.00 N ATOM 529 CA LEU A 38 -2.545 -0.768 3.320 1.00 0.00 C ATOM 530 C LEU A 38 -3.941 -1.369 3.496 1.00 0.00 C ATOM 531 O LEU A 38 -4.555 -1.814 2.529 1.00 0.00 O ATOM 532 CB LEU A 38 -2.064 -0.747 1.867 1.00 0.00 C ATOM 533 CG LEU A 38 -0.726 -0.048 1.613 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.370 -1.063 1.283 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.865 1.021 0.527 1.00 0.00 C ATOM 0 H LEU A 38 -1.242 -2.352 3.753 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.606 0.276 3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.986 -1.776 1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.827 -0.260 1.260 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.426 0.461 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.310 -0.539 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.490 -1.753 2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.092 -1.620 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.099 1.503 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.198 0.556 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.595 1.767 0.842 1.00 0.00 H new ATOM 547 N TYR A 39 -4.399 -1.363 4.739 1.00 0.00 N ATOM 548 CA TYR A 39 -5.710 -1.903 5.056 1.00 0.00 C ATOM 549 C TYR A 39 -5.880 -2.082 6.566 1.00 0.00 C ATOM 550 O TYR A 39 -5.598 -3.150 7.105 1.00 0.00 O ATOM 551 CB TYR A 39 -5.776 -3.274 4.382 1.00 0.00 C ATOM 552 CG TYR A 39 -6.888 -3.403 3.339 1.00 0.00 C ATOM 553 CD1 TYR A 39 -8.064 -2.697 3.495 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.716 -4.224 2.245 1.00 0.00 C ATOM 555 CE1 TYR A 39 -9.112 -2.818 2.515 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.763 -4.346 1.263 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.909 -3.635 1.446 1.00 0.00 C ATOM 558 OH TYR A 39 -9.899 -3.749 0.519 1.00 0.00 O ATOM 0 H TYR A 39 -3.885 -0.993 5.539 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.495 -1.230 4.712 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.818 -3.479 3.904 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.920 -4.037 5.147 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -8.198 -2.054 4.352 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.796 -4.776 2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -10.038 -2.273 2.626 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.641 -4.987 0.402 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.615 -4.365 -0.189 1.00 0.00 H new ATOM 568 N PRO A 40 -6.354 -0.989 7.224 1.00 0.00 N ATOM 569 CA PRO A 40 -6.564 -1.015 8.662 1.00 0.00 C ATOM 570 C PRO A 40 -7.819 -1.816 9.018 1.00 0.00 C ATOM 571 O PRO A 40 -8.786 -1.832 8.258 1.00 0.00 O ATOM 572 CB PRO A 40 -6.656 0.446 9.072 1.00 0.00 C ATOM 573 CG PRO A 40 -6.957 1.218 7.800 1.00 0.00 C ATOM 574 CD PRO A 40 -6.698 0.295 6.621 1.00 0.00 C ATOM 0 HA PRO A 40 -5.756 -1.515 9.197 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.441 0.595 9.814 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.723 0.785 9.523 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.992 1.560 7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.328 2.106 7.735 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.578 0.210 5.984 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.887 0.669 5.996 1.00 0.00 H new ATOM 582 N GLY A 41 -7.762 -2.461 10.173 1.00 0.00 N ATOM 583 CA GLY A 41 -8.881 -3.262 10.639 1.00 0.00 C ATOM 584 C GLY A 41 -8.964 -3.254 12.166 1.00 0.00 C ATOM 585 O GLY A 41 -9.904 -2.703 12.738 1.00 0.00 O ATOM 0 H GLY A 41 -6.958 -2.445 10.801 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.809 -2.875 10.219 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.773 -4.286 10.283 1.00 0.00 H new TER 589 GLY A 41