USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=8 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 176:sc= -0.739 USER MOD Set 1.2: A 501 CYS SG : rot -26:sc= 0.546 USER MOD Set 1.3: A 514 HIS : no HE2:sc= -0.532 K(o=-0.76,f=-3) USER MOD Set 1.4: A 518 CYS SG : rot 129:sc= -0.0344 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -0.673 F(o=-1.6!,f=-0.67) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.818) USER MOD Single : A 510 THR OG1 : rot 37:sc= -1.89 USER MOD Single : A 512 GLN : amide:sc= 0 X(o=0,f=-0.0079) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.286 4.008 -2.175 1.00 0.00 N ATOM 105 CA HIS A 496 5.430 3.002 -1.555 1.00 0.00 C ATOM 106 C HIS A 496 4.259 3.661 -0.836 1.00 0.00 C ATOM 107 O HIS A 496 4.256 3.783 0.389 1.00 0.00 O ATOM 108 CB HIS A 496 6.230 2.147 -0.568 1.00 0.00 C ATOM 109 CG HIS A 496 7.691 2.057 -0.887 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.365 1.222 -1.710 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 8.636 2.895 -0.333 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 9.693 1.568 -1.641 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 9.830 2.579 -0.804 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.041 2.359 -2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 496 6.112 2.560 0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 496 5.810 1.141 -0.550 1.00 0.00 H new ATOM 0 HD2 HIS A 496 8.432 3.685 0.374 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.495 1.090 -2.184 1.00 0.00 H new ATOM 0 HE2 HIS A 496 10.708 3.038 -0.562 1.00 0.00 H new ATOM 122 N SER A 497 3.266 4.088 -1.607 1.00 0.00 N ATOM 123 CA SER A 497 2.089 4.739 -1.046 1.00 0.00 C ATOM 124 C SER A 497 0.812 4.183 -1.662 1.00 0.00 C ATOM 125 O SER A 497 0.760 3.897 -2.859 1.00 0.00 O ATOM 126 CB SER A 497 2.162 6.249 -1.271 1.00 0.00 C ATOM 127 OG SER A 497 1.535 6.954 -0.214 1.00 0.00 O ATOM 0 H SER A 497 3.253 3.995 -2.623 1.00 0.00 H new ATOM 0 HA SER A 497 2.070 4.538 0.025 1.00 0.00 H new ATOM 0 HB2 SER A 497 3.204 6.558 -1.350 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.682 6.502 -2.216 1.00 0.00 H new ATOM 0 HG SER A 497 1.597 7.918 -0.381 1.00 0.00 H new ATOM 133 N CYS A 498 -0.219 4.033 -0.838 1.00 0.00 N ATOM 134 CA CYS A 498 -1.499 3.513 -1.301 1.00 0.00 C ATOM 135 C CYS A 498 -2.348 4.629 -1.910 1.00 0.00 C ATOM 136 O CYS A 498 -2.634 5.630 -1.253 1.00 0.00 O ATOM 137 CB CYS A 498 -2.247 2.858 -0.141 1.00 0.00 C ATOM 138 SG CYS A 498 -3.825 2.113 -0.606 1.00 0.00 S ATOM 0 H CYS A 498 -0.193 4.265 0.155 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.310 2.766 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.611 2.090 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.425 3.606 0.631 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.337 1.504 0.422 1.00 0.00 H new ATOM 143 N PRO A 499 -2.759 4.479 -3.184 1.00 0.00 N ATOM 144 CA PRO A 499 -3.570 5.485 -3.875 1.00 0.00 C ATOM 145 C PRO A 499 -5.039 5.454 -3.460 1.00 0.00 C ATOM 146 O PRO A 499 -5.773 6.418 -3.680 1.00 0.00 O ATOM 147 CB PRO A 499 -3.425 5.093 -5.345 1.00 0.00 C ATOM 148 CG PRO A 499 -3.221 3.618 -5.318 1.00 0.00 C ATOM 149 CD PRO A 499 -2.459 3.322 -4.053 1.00 0.00 C ATOM 0 HA PRO A 499 -3.240 6.498 -3.645 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.314 5.361 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.581 5.602 -5.810 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.176 3.093 -5.329 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.664 3.286 -6.194 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.784 2.386 -3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.389 3.230 -4.242 1.00 0.00 H new ATOM 157 N LYS A 500 -5.467 4.346 -2.864 1.00 0.00 N ATOM 158 CA LYS A 500 -6.851 4.201 -2.428 1.00 0.00 C ATOM 159 C LYS A 500 -7.154 5.113 -1.243 1.00 0.00 C ATOM 160 O LYS A 500 -8.263 5.635 -1.118 1.00 0.00 O ATOM 161 CB LYS A 500 -7.145 2.746 -2.056 1.00 0.00 C ATOM 162 CG LYS A 500 -7.527 1.879 -3.243 1.00 0.00 C ATOM 163 CD LYS A 500 -6.300 1.425 -4.017 1.00 0.00 C ATOM 164 CE LYS A 500 -6.685 0.749 -5.324 1.00 0.00 C ATOM 165 NZ LYS A 500 -5.519 0.089 -5.972 1.00 0.00 N ATOM 0 H LYS A 500 -4.877 3.537 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.494 4.493 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.266 2.319 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.953 2.723 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.082 1.008 -2.895 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.190 2.437 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.661 2.283 -4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.718 0.735 -3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.462 0.009 -5.135 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -7.108 1.488 -6.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -5.588 0.198 -7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -4.639 0.530 -5.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.514 -0.922 -5.730 1.00 0.00 H new ATOM 179 N CYS A 501 -6.166 5.300 -0.374 1.00 0.00 N ATOM 180 CA CYS A 501 -6.336 6.149 0.801 1.00 0.00 C ATOM 181 C CYS A 501 -5.166 7.118 0.954 1.00 0.00 C ATOM 182 O CYS A 501 -5.363 8.323 1.109 1.00 0.00 O ATOM 183 CB CYS A 501 -6.477 5.295 2.064 1.00 0.00 C ATOM 184 SG CYS A 501 -5.369 3.865 2.125 1.00 0.00 S ATOM 0 H CYS A 501 -5.242 4.877 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.247 6.731 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.289 5.922 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.507 4.945 2.139 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.062 3.502 0.915 1.00 0.00 H new ATOM 189 N GLY A 502 -3.950 6.584 0.911 1.00 0.00 N ATOM 190 CA GLY A 502 -2.768 7.418 1.048 1.00 0.00 C ATOM 191 C GLY A 502 -1.912 7.023 2.234 1.00 0.00 C ATOM 192 O GLY A 502 -1.330 7.879 2.902 1.00 0.00 O ATOM 0 H GLY A 502 -3.761 5.590 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.173 7.352 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.073 8.459 1.155 1.00 0.00 H new ATOM 196 N GLU A 503 -1.835 5.724 2.497 1.00 0.00 N ATOM 197 CA GLU A 503 -1.045 5.209 3.610 1.00 0.00 C ATOM 198 C GLU A 503 0.407 4.995 3.192 1.00 0.00 C ATOM 199 O GLU A 503 0.680 4.446 2.124 1.00 0.00 O ATOM 200 CB GLU A 503 -1.640 3.896 4.122 1.00 0.00 C ATOM 201 CG GLU A 503 -2.561 4.072 5.319 1.00 0.00 C ATOM 202 CD GLU A 503 -2.951 2.751 5.952 1.00 0.00 C ATOM 203 OE1 GLU A 503 -2.044 1.944 6.249 1.00 0.00 O ATOM 204 OE2 GLU A 503 -4.163 2.522 6.151 1.00 0.00 O ATOM 0 H GLU A 503 -2.312 5.005 1.953 1.00 0.00 H new ATOM 0 HA GLU A 503 -1.069 5.947 4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.195 3.419 3.314 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.829 3.221 4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -2.068 4.696 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.461 4.601 5.006 1.00 0.00 H new ATOM 211 N VAL A 504 1.335 5.430 4.038 1.00 0.00 N ATOM 212 CA VAL A 504 2.756 5.283 3.752 1.00 0.00 C ATOM 213 C VAL A 504 3.196 3.834 3.934 1.00 0.00 C ATOM 214 O VAL A 504 2.871 3.196 4.936 1.00 0.00 O ATOM 215 CB VAL A 504 3.611 6.186 4.661 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.071 6.148 4.236 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.081 7.612 4.646 1.00 0.00 C ATOM 0 H VAL A 504 1.128 5.887 4.926 1.00 0.00 H new ATOM 0 HA VAL A 504 2.907 5.584 2.715 1.00 0.00 H new ATOM 0 HB VAL A 504 3.546 5.808 5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.657 6.792 4.891 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.443 5.126 4.304 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.160 6.498 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.697 8.236 5.294 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.114 8.002 3.629 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.052 7.621 5.005 1.00 0.00 H new ATOM 227 N LEU A 505 3.927 3.316 2.952 1.00 0.00 N ATOM 228 CA LEU A 505 4.399 1.937 2.996 1.00 0.00 C ATOM 229 C LEU A 505 5.923 1.870 2.923 1.00 0.00 C ATOM 230 O LEU A 505 6.574 2.810 2.467 1.00 0.00 O ATOM 231 CB LEU A 505 3.781 1.141 1.846 1.00 0.00 C ATOM 232 CG LEU A 505 2.263 1.272 1.725 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.828 1.190 0.271 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.568 0.201 2.552 1.00 0.00 C ATOM 0 H LEU A 505 4.205 3.831 2.116 1.00 0.00 H new ATOM 0 HA LEU A 505 4.090 1.501 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 505 4.236 1.466 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.033 0.088 1.974 1.00 0.00 H new ATOM 0 HG LEU A 505 1.973 2.249 2.112 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.744 1.286 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.296 1.996 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.132 0.230 -0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.488 0.309 2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.867 -0.785 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.850 0.310 3.599 1.00 0.00 H new ATOM 246 N PRO A 506 6.516 0.756 3.387 1.00 0.00 N ATOM 247 CA PRO A 506 7.962 0.570 3.382 1.00 0.00 C ATOM 248 C PRO A 506 8.489 -0.004 2.068 1.00 0.00 C ATOM 249 O PRO A 506 9.563 0.379 1.606 1.00 0.00 O ATOM 250 CB PRO A 506 8.175 -0.416 4.527 1.00 0.00 C ATOM 251 CG PRO A 506 6.933 -1.245 4.558 1.00 0.00 C ATOM 252 CD PRO A 506 5.820 -0.408 3.967 1.00 0.00 C ATOM 0 HA PRO A 506 8.497 1.513 3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.057 -1.033 4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.326 0.104 5.473 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.069 -2.163 3.986 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.692 -1.539 5.580 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.266 -0.960 3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.102 -0.104 4.729 1.00 0.00 H new ATOM 260 N ASP A 507 7.738 -0.927 1.471 1.00 0.00 N ATOM 261 CA ASP A 507 8.159 -1.545 0.215 1.00 0.00 C ATOM 262 C ASP A 507 6.964 -2.002 -0.618 1.00 0.00 C ATOM 263 O ASP A 507 5.812 -1.853 -0.209 1.00 0.00 O ATOM 264 CB ASP A 507 9.080 -2.734 0.494 1.00 0.00 C ATOM 265 CG ASP A 507 8.526 -3.657 1.561 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.573 -3.284 2.751 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.046 -4.754 1.206 1.00 0.00 O ATOM 0 H ASP A 507 6.844 -1.261 1.832 1.00 0.00 H new ATOM 0 HA ASP A 507 8.700 -0.791 -0.357 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.231 -3.297 -0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.058 -2.367 0.807 1.00 0.00 H new ATOM 272 N ILE A 508 7.252 -2.564 -1.791 1.00 0.00 N ATOM 273 CA ILE A 508 6.212 -3.051 -2.690 1.00 0.00 C ATOM 274 C ILE A 508 5.529 -4.285 -2.116 1.00 0.00 C ATOM 275 O ILE A 508 4.308 -4.418 -2.185 1.00 0.00 O ATOM 276 CB ILE A 508 6.782 -3.389 -4.081 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.596 -2.213 -4.623 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.659 -3.751 -5.043 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.769 -0.970 -4.871 1.00 0.00 C ATOM 0 H ILE A 508 8.202 -2.693 -2.140 1.00 0.00 H new ATOM 0 HA ILE A 508 5.481 -2.249 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 508 7.443 -4.251 -3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 508 8.391 -1.976 -3.917 1.00 0.00 H new ATOM 0 HG13 ILE A 508 8.076 -2.512 -5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 508 6.079 -3.987 -6.021 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.118 -4.617 -4.662 1.00 0.00 H new ATOM 0 HG23 ILE A 508 4.974 -2.908 -5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 508 7.411 -0.177 -5.254 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.990 -1.191 -5.600 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.310 -0.646 -3.937 1.00 0.00 H new ATOM 291 N ASP A 509 6.323 -5.181 -1.541 1.00 0.00 N ATOM 292 CA ASP A 509 5.787 -6.399 -0.944 1.00 0.00 C ATOM 293 C ASP A 509 4.773 -6.042 0.134 1.00 0.00 C ATOM 294 O ASP A 509 3.684 -6.610 0.196 1.00 0.00 O ATOM 295 CB ASP A 509 6.914 -7.245 -0.349 1.00 0.00 C ATOM 296 CG ASP A 509 8.058 -7.450 -1.323 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.795 -7.521 -2.542 1.00 0.00 O ATOM 298 OD2 ASP A 509 9.218 -7.538 -0.867 1.00 0.00 O ATOM 0 H ASP A 509 7.337 -5.088 -1.475 1.00 0.00 H new ATOM 0 HA ASP A 509 5.292 -6.982 -1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.290 -6.762 0.553 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.517 -8.215 -0.049 1.00 0.00 H new ATOM 303 N THR A 510 5.142 -5.077 0.967 1.00 0.00 N ATOM 304 CA THR A 510 4.272 -4.607 2.035 1.00 0.00 C ATOM 305 C THR A 510 3.099 -3.833 1.446 1.00 0.00 C ATOM 306 O THR A 510 1.981 -3.883 1.957 1.00 0.00 O ATOM 307 CB THR A 510 5.062 -3.713 2.989 1.00 0.00 C ATOM 308 OG1 THR A 510 5.978 -2.909 2.268 1.00 0.00 O ATOM 309 CG2 THR A 510 5.847 -4.486 4.025 1.00 0.00 C ATOM 0 H THR A 510 6.044 -4.603 0.922 1.00 0.00 H new ATOM 0 HA THR A 510 3.888 -5.465 2.587 1.00 0.00 H new ATOM 0 HB THR A 510 4.317 -3.106 3.504 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.572 -2.631 1.420 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.384 -3.790 4.669 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.164 -5.084 4.628 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.560 -5.142 3.526 1.00 0.00 H new ATOM 317 N LEU A 511 3.376 -3.119 0.360 1.00 0.00 N ATOM 318 CA LEU A 511 2.366 -2.326 -0.326 1.00 0.00 C ATOM 319 C LEU A 511 1.339 -3.232 -1.002 1.00 0.00 C ATOM 320 O LEU A 511 0.147 -2.929 -1.023 1.00 0.00 O ATOM 321 CB LEU A 511 3.046 -1.406 -1.351 1.00 0.00 C ATOM 322 CG LEU A 511 2.252 -1.114 -2.626 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.989 -0.332 -2.303 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.111 -0.353 -3.625 1.00 0.00 C ATOM 0 H LEU A 511 4.302 -3.075 -0.066 1.00 0.00 H new ATOM 0 HA LEU A 511 1.837 -1.711 0.402 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.273 -0.458 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.998 -1.854 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 511 1.961 -2.064 -3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.438 -0.134 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.365 -0.913 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.257 0.613 -1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.531 -0.154 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.432 0.591 -3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.986 -0.950 -3.882 1.00 0.00 H new ATOM 336 N GLN A 512 1.813 -4.344 -1.551 1.00 0.00 N ATOM 337 CA GLN A 512 0.941 -5.298 -2.226 1.00 0.00 C ATOM 338 C GLN A 512 -0.059 -5.903 -1.247 1.00 0.00 C ATOM 339 O GLN A 512 -1.250 -6.001 -1.541 1.00 0.00 O ATOM 340 CB GLN A 512 1.768 -6.406 -2.880 1.00 0.00 C ATOM 341 CG GLN A 512 2.200 -6.085 -4.302 1.00 0.00 C ATOM 342 CD GLN A 512 1.325 -6.757 -5.342 1.00 0.00 C ATOM 343 OE1 GLN A 512 1.302 -7.984 -5.451 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.601 -5.957 -6.114 1.00 0.00 N ATOM 0 H GLN A 512 2.798 -4.608 -1.542 1.00 0.00 H new ATOM 0 HA GLN A 512 0.389 -4.764 -3.000 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.654 -6.593 -2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.186 -7.327 -2.885 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.172 -5.006 -4.452 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.234 -6.400 -4.444 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.651 -4.946 -5.989 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.005 -6.353 -6.832 1.00 0.00 H new ATOM 353 N ILE A 513 0.434 -6.305 -0.079 1.00 0.00 N ATOM 354 CA ILE A 513 -0.418 -6.898 0.944 1.00 0.00 C ATOM 355 C ILE A 513 -1.489 -5.911 1.398 1.00 0.00 C ATOM 356 O ILE A 513 -2.607 -6.302 1.730 1.00 0.00 O ATOM 357 CB ILE A 513 0.403 -7.349 2.169 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.557 -8.254 1.735 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.489 -8.067 3.172 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.800 -8.099 2.584 1.00 0.00 C ATOM 0 H ILE A 513 1.417 -6.231 0.181 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.894 -7.771 0.497 1.00 0.00 H new ATOM 0 HB ILE A 513 0.820 -6.464 2.650 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.228 -9.292 1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.807 -8.037 0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.106 -8.379 4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.279 -7.393 3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.934 -8.944 2.701 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.576 -8.771 2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.154 -7.070 2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.566 -8.344 3.620 1.00 0.00 H new ATOM 372 N HIS A 514 -1.137 -4.630 1.406 1.00 0.00 N ATOM 373 CA HIS A 514 -2.066 -3.584 1.815 1.00 0.00 C ATOM 374 C HIS A 514 -3.170 -3.404 0.778 1.00 0.00 C ATOM 375 O HIS A 514 -4.355 -3.485 1.097 1.00 0.00 O ATOM 376 CB HIS A 514 -1.319 -2.263 2.022 1.00 0.00 C ATOM 377 CG HIS A 514 -2.217 -1.109 2.346 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.813 -0.920 3.573 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.619 -0.070 1.570 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.543 0.202 3.507 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.458 0.756 2.312 1.00 0.00 N ATOM 0 H HIS A 514 -0.214 -4.291 1.134 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.524 -3.884 2.757 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.596 -2.387 2.828 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.754 -2.030 1.120 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.716 -1.526 4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.333 0.090 0.541 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.125 0.601 4.325 1.00 0.00 H new ATOM 389 N VAL A 515 -2.771 -3.159 -0.467 1.00 0.00 N ATOM 390 CA VAL A 515 -3.728 -2.969 -1.551 1.00 0.00 C ATOM 391 C VAL A 515 -4.639 -4.184 -1.698 1.00 0.00 C ATOM 392 O VAL A 515 -5.790 -4.062 -2.116 1.00 0.00 O ATOM 393 CB VAL A 515 -3.016 -2.709 -2.893 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.026 -2.349 -3.972 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.972 -1.611 -2.743 1.00 0.00 C ATOM 0 H VAL A 515 -1.793 -3.088 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.328 -2.096 -1.293 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.506 -3.624 -3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.505 -2.169 -4.912 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.731 -3.171 -4.099 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.567 -1.449 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.481 -1.443 -3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.456 -0.691 -2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.230 -1.913 -2.003 1.00 0.00 H new ATOM 405 N MET A 516 -4.115 -5.355 -1.349 1.00 0.00 N ATOM 406 CA MET A 516 -4.881 -6.592 -1.441 1.00 0.00 C ATOM 407 C MET A 516 -5.964 -6.640 -0.368 1.00 0.00 C ATOM 408 O MET A 516 -7.031 -7.217 -0.575 1.00 0.00 O ATOM 409 CB MET A 516 -3.955 -7.802 -1.301 1.00 0.00 C ATOM 410 CG MET A 516 -4.598 -9.113 -1.721 1.00 0.00 C ATOM 411 SD MET A 516 -4.251 -9.539 -3.438 1.00 0.00 S ATOM 412 CE MET A 516 -3.414 -11.109 -3.236 1.00 0.00 C ATOM 0 H MET A 516 -3.164 -5.473 -1.000 1.00 0.00 H new ATOM 0 HA MET A 516 -5.361 -6.622 -2.419 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.061 -7.636 -1.903 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.630 -7.882 -0.264 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.240 -9.913 -1.073 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.677 -9.046 -1.578 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.135 -11.501 -4.214 1.00 0.00 H new ATOM 0 HE2 MET A 516 -2.517 -10.968 -2.633 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.079 -11.815 -2.738 1.00 0.00 H new ATOM 422 N ASP A 517 -5.682 -6.030 0.779 1.00 0.00 N ATOM 423 CA ASP A 517 -6.633 -6.003 1.885 1.00 0.00 C ATOM 424 C ASP A 517 -7.183 -4.595 2.111 1.00 0.00 C ATOM 425 O ASP A 517 -7.783 -4.316 3.148 1.00 0.00 O ATOM 426 CB ASP A 517 -5.970 -6.512 3.166 1.00 0.00 C ATOM 427 CG ASP A 517 -5.413 -7.915 3.011 1.00 0.00 C ATOM 428 OD1 ASP A 517 -4.269 -8.049 2.529 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.122 -8.878 3.371 1.00 0.00 O ATOM 0 H ASP A 517 -4.803 -5.548 0.967 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.465 -6.657 1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.165 -5.834 3.450 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.697 -6.500 3.978 1.00 0.00 H new ATOM 434 N CYS A 518 -6.978 -3.713 1.136 1.00 0.00 N ATOM 435 CA CYS A 518 -7.459 -2.340 1.240 1.00 0.00 C ATOM 436 C CYS A 518 -8.766 -2.162 0.473 1.00 0.00 C ATOM 437 O CYS A 518 -9.065 -2.922 -0.448 1.00 0.00 O ATOM 438 CB CYS A 518 -6.407 -1.365 0.709 1.00 0.00 C ATOM 439 SG CYS A 518 -6.835 0.376 0.940 1.00 0.00 S ATOM 0 H CYS A 518 -6.484 -3.924 0.269 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.643 -2.126 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.458 -1.564 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.256 -1.553 -0.354 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.843 0.995 1.508 1.00 0.00 H new