USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 498 CYS SG : rot -133:sc= -0.83 USER MOD Set 1.2: A 501 CYS SG : rot -100:sc= 0.584 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -1.75 K(o=-1.9,f=-3.9) USER MOD Set 1.4: A 518 CYS SG : rot -168:sc= 0.0947 USER MOD Single : A 496 HIS : no HD1:sc= -11.6! C(o=-12!,f=-8.8!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 172:sc= -0.119 (180deg=-0.182) USER MOD Single : A 510 THR OG1 : rot 180:sc= -0.0894 USER MOD Single : A 512 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.23) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.503 3.061 -2.324 1.00 0.00 N ATOM 105 CA HIS A 496 5.145 2.664 -2.680 1.00 0.00 C ATOM 106 C HIS A 496 4.134 3.241 -1.697 1.00 0.00 C ATOM 107 O HIS A 496 4.289 3.114 -0.482 1.00 0.00 O ATOM 108 CB HIS A 496 5.028 1.140 -2.719 1.00 0.00 C ATOM 109 CG HIS A 496 6.143 0.475 -3.463 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.070 0.155 -4.802 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.366 0.073 -3.048 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.201 -0.417 -5.178 1.00 0.00 C ATOM 113 NE2 HIS A 496 8.003 -0.477 -4.132 1.00 0.00 N ATOM 0 HA HIS A 496 4.926 3.061 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.005 0.759 -1.698 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.080 0.868 -3.182 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.767 0.167 -2.049 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.429 -0.774 -6.171 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.945 -0.869 -4.129 1.00 0.00 H new ATOM 122 N SER A 497 3.099 3.875 -2.233 1.00 0.00 N ATOM 123 CA SER A 497 2.056 4.475 -1.410 1.00 0.00 C ATOM 124 C SER A 497 0.674 4.134 -1.957 1.00 0.00 C ATOM 125 O SER A 497 0.478 4.052 -3.169 1.00 0.00 O ATOM 126 CB SER A 497 2.238 5.993 -1.347 1.00 0.00 C ATOM 127 OG SER A 497 2.869 6.382 -0.140 1.00 0.00 O ATOM 0 H SER A 497 2.959 3.987 -3.237 1.00 0.00 H new ATOM 0 HA SER A 497 2.138 4.067 -0.402 1.00 0.00 H new ATOM 0 HB2 SER A 497 2.834 6.326 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.267 6.482 -1.427 1.00 0.00 H new ATOM 0 HG SER A 497 2.975 7.356 -0.125 1.00 0.00 H new ATOM 133 N CYS A 498 -0.281 3.939 -1.055 1.00 0.00 N ATOM 134 CA CYS A 498 -1.646 3.608 -1.447 1.00 0.00 C ATOM 135 C CYS A 498 -2.398 4.859 -1.903 1.00 0.00 C ATOM 136 O CYS A 498 -2.465 5.849 -1.176 1.00 0.00 O ATOM 137 CB CYS A 498 -2.381 2.949 -0.279 1.00 0.00 C ATOM 138 SG CYS A 498 -4.094 2.501 -0.637 1.00 0.00 S ATOM 0 H CYS A 498 -0.135 4.004 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.605 2.909 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.837 2.052 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.366 3.627 0.574 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.858 2.894 0.339 1.00 0.00 H new ATOM 143 N PRO A 499 -2.971 4.837 -3.121 1.00 0.00 N ATOM 144 CA PRO A 499 -3.708 5.976 -3.669 1.00 0.00 C ATOM 145 C PRO A 499 -5.149 6.054 -3.166 1.00 0.00 C ATOM 146 O PRO A 499 -5.801 7.090 -3.292 1.00 0.00 O ATOM 147 CB PRO A 499 -3.683 5.701 -5.169 1.00 0.00 C ATOM 148 CG PRO A 499 -3.681 4.214 -5.276 1.00 0.00 C ATOM 149 CD PRO A 499 -2.936 3.702 -4.067 1.00 0.00 C ATOM 0 HA PRO A 499 -3.265 6.928 -3.376 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.551 6.134 -5.666 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.799 6.134 -5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.699 3.825 -5.299 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -3.196 3.891 -6.197 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -3.415 2.817 -3.648 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.913 3.422 -4.317 1.00 0.00 H new ATOM 157 N LYS A 500 -5.644 4.955 -2.605 1.00 0.00 N ATOM 158 CA LYS A 500 -7.012 4.911 -2.098 1.00 0.00 C ATOM 159 C LYS A 500 -7.166 5.777 -0.849 1.00 0.00 C ATOM 160 O LYS A 500 -8.068 6.611 -0.771 1.00 0.00 O ATOM 161 CB LYS A 500 -7.418 3.468 -1.788 1.00 0.00 C ATOM 162 CG LYS A 500 -8.210 2.807 -2.905 1.00 0.00 C ATOM 163 CD LYS A 500 -7.361 1.810 -3.678 1.00 0.00 C ATOM 164 CE LYS A 500 -7.768 1.749 -5.143 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.764 2.406 -6.025 1.00 0.00 N ATOM 0 H LYS A 500 -5.121 4.087 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.669 5.308 -2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.521 2.881 -1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.013 3.455 -0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -9.078 2.298 -2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.587 3.570 -3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -6.310 2.090 -3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -7.461 0.821 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.889 0.708 -5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.736 2.233 -5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -7.006 2.227 -7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -6.764 3.431 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.820 2.020 -5.824 1.00 0.00 H new ATOM 179 N CYS A 501 -6.286 5.572 0.126 1.00 0.00 N ATOM 180 CA CYS A 501 -6.335 6.337 1.368 1.00 0.00 C ATOM 181 C CYS A 501 -5.098 7.216 1.523 1.00 0.00 C ATOM 182 O CYS A 501 -5.198 8.379 1.916 1.00 0.00 O ATOM 183 CB CYS A 501 -6.461 5.395 2.569 1.00 0.00 C ATOM 184 SG CYS A 501 -5.384 3.945 2.494 1.00 0.00 S ATOM 0 H CYS A 501 -5.533 4.885 0.081 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.211 6.984 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.237 5.953 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.496 5.061 2.647 1.00 0.00 H new ATOM 0 HG CYS A 501 -6.070 2.915 2.097 1.00 0.00 H new ATOM 189 N GLY A 502 -3.934 6.657 1.212 1.00 0.00 N ATOM 190 CA GLY A 502 -2.697 7.410 1.326 1.00 0.00 C ATOM 191 C GLY A 502 -1.757 6.832 2.366 1.00 0.00 C ATOM 192 O GLY A 502 -0.977 7.561 2.978 1.00 0.00 O ATOM 0 H GLY A 502 -3.824 5.698 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.196 7.427 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -2.927 8.444 1.584 1.00 0.00 H new ATOM 196 N GLU A 503 -1.833 5.521 2.568 1.00 0.00 N ATOM 197 CA GLU A 503 -0.981 4.847 3.541 1.00 0.00 C ATOM 198 C GLU A 503 0.445 4.716 3.018 1.00 0.00 C ATOM 199 O GLU A 503 0.663 4.310 1.876 1.00 0.00 O ATOM 200 CB GLU A 503 -1.549 3.464 3.873 1.00 0.00 C ATOM 201 CG GLU A 503 -1.913 3.293 5.339 1.00 0.00 C ATOM 202 CD GLU A 503 -0.916 2.433 6.091 1.00 0.00 C ATOM 203 OE1 GLU A 503 0.248 2.863 6.238 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.298 1.327 6.531 1.00 0.00 O ATOM 0 H GLU A 503 -2.476 4.904 2.071 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.958 5.450 4.449 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.436 3.289 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.818 2.704 3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.971 4.273 5.812 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -2.903 2.844 5.414 1.00 0.00 H new ATOM 211 N VAL A 504 1.414 5.061 3.859 1.00 0.00 N ATOM 212 CA VAL A 504 2.819 4.980 3.482 1.00 0.00 C ATOM 213 C VAL A 504 3.337 3.551 3.604 1.00 0.00 C ATOM 214 O VAL A 504 3.302 2.958 4.682 1.00 0.00 O ATOM 215 CB VAL A 504 3.690 5.906 4.351 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.112 5.959 3.816 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.085 7.299 4.418 1.00 0.00 C ATOM 0 H VAL A 504 1.251 5.400 4.807 1.00 0.00 H new ATOM 0 HA VAL A 504 2.887 5.302 2.443 1.00 0.00 H new ATOM 0 HB VAL A 504 3.723 5.500 5.362 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.712 6.618 4.443 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.542 4.958 3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.103 6.339 2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.714 7.939 5.036 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.019 7.716 3.413 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.087 7.242 4.853 1.00 0.00 H new ATOM 227 N LEU A 505 3.816 3.003 2.492 1.00 0.00 N ATOM 228 CA LEU A 505 4.340 1.642 2.475 1.00 0.00 C ATOM 229 C LEU A 505 5.828 1.635 2.128 1.00 0.00 C ATOM 230 O LEU A 505 6.211 1.946 1.000 1.00 0.00 O ATOM 231 CB LEU A 505 3.564 0.793 1.467 1.00 0.00 C ATOM 232 CG LEU A 505 2.230 0.241 1.978 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.459 -0.825 3.039 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.371 1.364 2.535 1.00 0.00 C ATOM 0 H LEU A 505 3.852 3.480 1.591 1.00 0.00 H new ATOM 0 HA LEU A 505 4.218 1.217 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.375 1.394 0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.192 -0.043 1.159 1.00 0.00 H new ATOM 0 HG LEU A 505 1.706 -0.217 1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.498 -1.203 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 505 3.038 -1.644 2.613 1.00 0.00 H new ATOM 0 HD13 LEU A 505 3.005 -0.392 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.426 0.956 2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.894 1.847 3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.175 2.096 1.751 1.00 0.00 H new ATOM 246 N PRO A 506 6.692 1.280 3.098 1.00 0.00 N ATOM 247 CA PRO A 506 8.142 1.239 2.890 1.00 0.00 C ATOM 248 C PRO A 506 8.539 0.583 1.570 1.00 0.00 C ATOM 249 O PRO A 506 9.365 1.115 0.830 1.00 0.00 O ATOM 250 CB PRO A 506 8.635 0.405 4.070 1.00 0.00 C ATOM 251 CG PRO A 506 7.653 0.677 5.155 1.00 0.00 C ATOM 252 CD PRO A 506 6.325 0.898 4.478 1.00 0.00 C ATOM 0 HA PRO A 506 8.571 2.240 2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.667 -0.656 3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.644 0.693 4.366 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.600 -0.161 5.851 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.945 1.554 5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.713 -0.004 4.494 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.750 1.682 4.971 1.00 0.00 H new ATOM 260 N ASP A 507 7.956 -0.578 1.280 1.00 0.00 N ATOM 261 CA ASP A 507 8.272 -1.298 0.048 1.00 0.00 C ATOM 262 C ASP A 507 7.009 -1.762 -0.675 1.00 0.00 C ATOM 263 O ASP A 507 5.890 -1.463 -0.256 1.00 0.00 O ATOM 264 CB ASP A 507 9.164 -2.501 0.357 1.00 0.00 C ATOM 265 CG ASP A 507 8.518 -3.466 1.331 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.045 -3.010 2.392 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.485 -4.678 1.031 1.00 0.00 O ATOM 0 H ASP A 507 7.268 -1.038 1.876 1.00 0.00 H new ATOM 0 HA ASP A 507 8.802 -0.609 -0.610 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.395 -3.026 -0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.110 -2.151 0.770 1.00 0.00 H new ATOM 272 N ILE A 508 7.203 -2.498 -1.766 1.00 0.00 N ATOM 273 CA ILE A 508 6.095 -3.019 -2.558 1.00 0.00 C ATOM 274 C ILE A 508 5.528 -4.279 -1.914 1.00 0.00 C ATOM 275 O ILE A 508 4.326 -4.533 -1.967 1.00 0.00 O ATOM 276 CB ILE A 508 6.546 -3.330 -4.004 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.451 -2.943 -4.998 1.00 0.00 C ATOM 278 CG2 ILE A 508 6.925 -4.799 -4.168 1.00 0.00 C ATOM 279 CD1 ILE A 508 5.924 -2.908 -6.435 1.00 0.00 C ATOM 0 H ILE A 508 8.125 -2.748 -2.123 1.00 0.00 H new ATOM 0 HA ILE A 508 5.319 -2.254 -2.593 1.00 0.00 H new ATOM 0 HB ILE A 508 7.435 -2.735 -4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 508 4.627 -3.651 -4.912 1.00 0.00 H new ATOM 0 HG13 ILE A 508 5.058 -1.963 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.237 -4.982 -5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.745 -5.041 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.064 -5.425 -3.933 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.095 -2.626 -7.084 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.728 -2.179 -6.536 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.290 -3.894 -6.722 1.00 0.00 H new ATOM 291 N ASP A 509 6.410 -5.060 -1.299 1.00 0.00 N ATOM 292 CA ASP A 509 6.004 -6.292 -0.633 1.00 0.00 C ATOM 293 C ASP A 509 4.950 -5.979 0.419 1.00 0.00 C ATOM 294 O ASP A 509 3.906 -6.627 0.486 1.00 0.00 O ATOM 295 CB ASP A 509 7.209 -6.975 0.015 1.00 0.00 C ATOM 296 CG ASP A 509 7.057 -8.482 0.078 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.316 -9.039 -0.760 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.677 -9.106 0.965 1.00 0.00 O ATOM 0 H ASP A 509 7.409 -4.862 -1.248 1.00 0.00 H new ATOM 0 HA ASP A 509 5.583 -6.972 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 509 8.109 -6.727 -0.547 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.345 -6.584 1.023 1.00 0.00 H new ATOM 303 N THR A 510 5.219 -4.950 1.214 1.00 0.00 N ATOM 304 CA THR A 510 4.282 -4.511 2.236 1.00 0.00 C ATOM 305 C THR A 510 3.049 -3.922 1.563 1.00 0.00 C ATOM 306 O THR A 510 1.931 -4.024 2.069 1.00 0.00 O ATOM 307 CB THR A 510 4.935 -3.453 3.132 1.00 0.00 C ATOM 308 OG1 THR A 510 4.110 -3.153 4.243 1.00 0.00 O ATOM 309 CG2 THR A 510 5.219 -2.159 2.407 1.00 0.00 C ATOM 0 H THR A 510 6.080 -4.405 1.169 1.00 0.00 H new ATOM 0 HA THR A 510 3.995 -5.363 2.852 1.00 0.00 H new ATOM 0 HB THR A 510 5.881 -3.889 3.455 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.547 -2.477 4.802 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.681 -1.451 3.095 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.895 -2.350 1.574 1.00 0.00 H new ATOM 0 HG23 THR A 510 4.286 -1.742 2.029 1.00 0.00 H new ATOM 317 N LEU A 511 3.284 -3.296 0.413 1.00 0.00 N ATOM 318 CA LEU A 511 2.231 -2.665 -0.365 1.00 0.00 C ATOM 319 C LEU A 511 1.250 -3.684 -0.919 1.00 0.00 C ATOM 320 O LEU A 511 0.035 -3.518 -0.802 1.00 0.00 O ATOM 321 CB LEU A 511 2.847 -1.871 -1.507 1.00 0.00 C ATOM 322 CG LEU A 511 1.857 -1.055 -2.329 1.00 0.00 C ATOM 323 CD1 LEU A 511 1.235 -1.907 -3.427 1.00 0.00 C ATOM 324 CD2 LEU A 511 0.780 -0.445 -1.440 1.00 0.00 C ATOM 0 H LEU A 511 4.212 -3.214 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 511 1.678 -1.999 0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.599 -1.197 -1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.366 -2.562 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 511 2.404 -0.239 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.532 -1.304 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 511 2.019 -2.278 -4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 511 0.709 -2.750 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 511 0.087 0.132 -2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 511 0.237 -1.240 -0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 511 1.245 0.210 -0.703 1.00 0.00 H new ATOM 336 N GLN A 512 1.778 -4.740 -1.524 1.00 0.00 N ATOM 337 CA GLN A 512 0.938 -5.786 -2.096 1.00 0.00 C ATOM 338 C GLN A 512 -0.063 -6.271 -1.059 1.00 0.00 C ATOM 339 O GLN A 512 -1.216 -6.564 -1.375 1.00 0.00 O ATOM 340 CB GLN A 512 1.797 -6.952 -2.588 1.00 0.00 C ATOM 341 CG GLN A 512 2.156 -6.864 -4.062 1.00 0.00 C ATOM 342 CD GLN A 512 0.941 -6.948 -4.964 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.241 -7.960 -4.990 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.683 -5.880 -5.711 1.00 0.00 N ATOM 0 H GLN A 512 2.780 -4.895 -1.632 1.00 0.00 H new ATOM 0 HA GLN A 512 0.396 -5.374 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.715 -6.989 -2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.265 -7.886 -2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.679 -5.926 -4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 512 2.846 -7.669 -4.313 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.290 -5.062 -5.658 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.122 -5.878 -6.337 1.00 0.00 H new ATOM 353 N ILE A 513 0.388 -6.333 0.188 1.00 0.00 N ATOM 354 CA ILE A 513 -0.462 -6.758 1.286 1.00 0.00 C ATOM 355 C ILE A 513 -1.491 -5.682 1.616 1.00 0.00 C ATOM 356 O ILE A 513 -2.588 -5.985 2.085 1.00 0.00 O ATOM 357 CB ILE A 513 0.364 -7.075 2.549 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.502 -8.040 2.213 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.529 -7.659 3.634 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.738 -7.833 3.060 1.00 0.00 C ATOM 0 H ILE A 513 1.341 -6.093 0.461 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.973 -7.666 0.966 1.00 0.00 H new ATOM 0 HB ILE A 513 0.798 -6.147 2.922 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.150 -9.063 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.768 -7.924 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.069 -7.877 4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.307 -6.940 3.890 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.989 -8.578 3.271 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.504 -8.551 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.115 -6.821 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.487 -7.978 4.111 1.00 0.00 H new ATOM 372 N HIS A 514 -1.129 -4.421 1.374 1.00 0.00 N ATOM 373 CA HIS A 514 -2.029 -3.309 1.652 1.00 0.00 C ATOM 374 C HIS A 514 -3.195 -3.286 0.670 1.00 0.00 C ATOM 375 O HIS A 514 -4.357 -3.293 1.070 1.00 0.00 O ATOM 376 CB HIS A 514 -1.274 -1.980 1.593 1.00 0.00 C ATOM 377 CG HIS A 514 -2.100 -0.811 2.029 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.334 -0.485 3.347 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.764 0.115 1.291 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.116 0.602 3.369 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.404 1.007 2.148 1.00 0.00 N ATOM 0 H HIS A 514 -0.225 -4.149 0.989 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.428 -3.448 2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.387 -2.045 2.224 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.928 -1.812 0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.792 0.154 0.212 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.465 1.084 4.270 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.977 1.809 1.885 1.00 0.00 H new ATOM 389 N VAL A 515 -2.872 -3.254 -0.618 1.00 0.00 N ATOM 390 CA VAL A 515 -3.888 -3.224 -1.662 1.00 0.00 C ATOM 391 C VAL A 515 -4.750 -4.483 -1.635 1.00 0.00 C ATOM 392 O VAL A 515 -5.922 -4.453 -2.011 1.00 0.00 O ATOM 393 CB VAL A 515 -3.251 -3.076 -3.057 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.323 -2.953 -4.128 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.316 -1.876 -3.091 1.00 0.00 C ATOM 0 H VAL A 515 -1.913 -3.248 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.519 -2.358 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.667 -3.973 -3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.851 -2.849 -5.105 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.949 -3.845 -4.120 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.939 -2.076 -3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.875 -1.787 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.877 -0.971 -2.860 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.525 -2.010 -2.353 1.00 0.00 H new ATOM 405 N MET A 516 -4.163 -5.589 -1.191 1.00 0.00 N ATOM 406 CA MET A 516 -4.880 -6.857 -1.119 1.00 0.00 C ATOM 407 C MET A 516 -5.966 -6.817 -0.048 1.00 0.00 C ATOM 408 O MET A 516 -6.960 -7.539 -0.134 1.00 0.00 O ATOM 409 CB MET A 516 -3.906 -8.001 -0.830 1.00 0.00 C ATOM 410 CG MET A 516 -4.493 -9.379 -1.088 1.00 0.00 C ATOM 411 SD MET A 516 -3.289 -10.702 -0.858 1.00 0.00 S ATOM 412 CE MET A 516 -3.422 -10.977 0.908 1.00 0.00 C ATOM 0 H MET A 516 -3.194 -5.633 -0.876 1.00 0.00 H new ATOM 0 HA MET A 516 -5.358 -7.027 -2.084 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.016 -7.873 -1.446 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.586 -7.940 0.210 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.337 -9.541 -0.418 1.00 0.00 H new ATOM 0 HG3 MET A 516 -4.881 -9.419 -2.106 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.736 -11.770 1.205 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.168 -10.060 1.439 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.443 -11.269 1.155 1.00 0.00 H new ATOM 422 N ASP A 517 -5.772 -5.974 0.962 1.00 0.00 N ATOM 423 CA ASP A 517 -6.739 -5.849 2.048 1.00 0.00 C ATOM 424 C ASP A 517 -7.499 -4.528 1.965 1.00 0.00 C ATOM 425 O ASP A 517 -8.604 -4.403 2.495 1.00 0.00 O ATOM 426 CB ASP A 517 -6.033 -5.959 3.400 1.00 0.00 C ATOM 427 CG ASP A 517 -5.984 -7.385 3.912 1.00 0.00 C ATOM 428 OD1 ASP A 517 -5.806 -8.306 3.087 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.122 -7.581 5.137 1.00 0.00 O ATOM 0 H ASP A 517 -4.956 -5.369 1.051 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.458 -6.662 1.950 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.018 -5.573 3.309 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.548 -5.332 4.128 1.00 0.00 H new ATOM 434 N CYS A 518 -6.903 -3.541 1.302 1.00 0.00 N ATOM 435 CA CYS A 518 -7.528 -2.232 1.157 1.00 0.00 C ATOM 436 C CYS A 518 -8.620 -2.263 0.093 1.00 0.00 C ATOM 437 O CYS A 518 -8.556 -3.049 -0.853 1.00 0.00 O ATOM 438 CB CYS A 518 -6.479 -1.178 0.796 1.00 0.00 C ATOM 439 SG CYS A 518 -6.927 0.506 1.278 1.00 0.00 S ATOM 0 H CYS A 518 -5.989 -3.624 0.857 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.984 -1.969 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.535 -1.442 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.310 -1.203 -0.280 1.00 0.00 H new ATOM 0 HG CYS A 518 -6.107 1.349 0.723 1.00 0.00 H new