USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 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= 0.585 USER MOD Set 1.2: A 501 CYS SG : rot -65:sc= -0.329 USER MOD Set 1.3: A 514 HIS : no HE2:sc= -0.303 K(o=0.12,f=-3.9) USER MOD Set 1.4: A 518 CYS SG : rot 178:sc= 0.165 USER MOD Single : A 496 HIS :FLIP no HD1:sc= -3.24! C(o=-5.3!,f=-3.2!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.570 3.177 -2.171 1.00 0.00 N ATOM 105 CA HIS A 496 5.209 3.018 -2.670 1.00 0.00 C ATOM 106 C HIS A 496 4.194 3.551 -1.664 1.00 0.00 C ATOM 107 O HIS A 496 4.412 3.489 -0.454 1.00 0.00 O ATOM 108 CB HIS A 496 4.920 1.546 -2.970 1.00 0.00 C ATOM 109 CG HIS A 496 6.018 0.862 -3.725 1.00 0.00 C ATOM 110 ND1 HIS A 496 7.177 0.309 -3.294 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 5.996 0.686 -5.092 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 7.826 -0.185 -4.399 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 7.092 0.055 -5.470 1.00 0.00 N flip ATOM 0 HA HIS A 496 5.119 3.594 -3.591 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.753 1.018 -2.031 1.00 0.00 H new ATOM 0 HB3 HIS A 496 3.996 1.475 -3.545 1.00 0.00 H new ATOM 0 HD2 HIS A 496 5.205 1.013 -5.751 1.00 0.00 H new ATOM 0 HE1 HIS A 496 8.782 -0.688 -4.393 1.00 0.00 H new ATOM 0 HE2 HIS A 496 7.331 -0.203 -6.427 1.00 0.00 H new ATOM 122 N SER A 497 3.086 4.078 -2.173 1.00 0.00 N ATOM 123 CA SER A 497 2.036 4.624 -1.321 1.00 0.00 C ATOM 124 C SER A 497 0.659 4.154 -1.780 1.00 0.00 C ATOM 125 O SER A 497 0.398 4.046 -2.977 1.00 0.00 O ATOM 126 CB SER A 497 2.094 6.152 -1.324 1.00 0.00 C ATOM 127 OG SER A 497 2.055 6.662 -2.646 1.00 0.00 O ATOM 0 H SER A 497 2.892 4.139 -3.172 1.00 0.00 H new ATOM 0 HA SER A 497 2.201 4.262 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.257 6.552 -0.752 1.00 0.00 H new ATOM 0 HB3 SER A 497 3.006 6.485 -0.829 1.00 0.00 H new ATOM 0 HG SER A 497 2.092 7.641 -2.620 1.00 0.00 H new ATOM 133 N CYS A 498 -0.220 3.883 -0.820 1.00 0.00 N ATOM 134 CA CYS A 498 -1.573 3.430 -1.121 1.00 0.00 C ATOM 135 C CYS A 498 -2.455 4.611 -1.533 1.00 0.00 C ATOM 136 O CYS A 498 -2.774 5.469 -0.710 1.00 0.00 O ATOM 137 CB CYS A 498 -2.169 2.731 0.102 1.00 0.00 C ATOM 138 SG CYS A 498 -3.861 2.138 -0.121 1.00 0.00 S ATOM 0 H CYS A 498 -0.018 3.970 0.176 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.530 2.725 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.534 1.886 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.148 3.422 0.945 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.234 1.483 0.938 1.00 0.00 H new ATOM 143 N PRO A 499 -2.857 4.676 -2.816 1.00 0.00 N ATOM 144 CA PRO A 499 -3.698 5.766 -3.324 1.00 0.00 C ATOM 145 C PRO A 499 -5.155 5.642 -2.888 1.00 0.00 C ATOM 146 O PRO A 499 -5.910 6.613 -2.938 1.00 0.00 O ATOM 147 CB PRO A 499 -3.583 5.615 -4.840 1.00 0.00 C ATOM 148 CG PRO A 499 -3.337 4.161 -5.053 1.00 0.00 C ATOM 149 CD PRO A 499 -2.522 3.701 -3.873 1.00 0.00 C ATOM 0 HA PRO A 499 -3.376 6.736 -2.945 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.494 5.941 -5.341 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.767 6.218 -5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.276 3.612 -5.117 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.803 3.988 -5.987 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.783 2.685 -3.578 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.455 3.704 -4.097 1.00 0.00 H new ATOM 157 N LYS A 500 -5.548 4.443 -2.469 1.00 0.00 N ATOM 158 CA LYS A 500 -6.918 4.202 -2.035 1.00 0.00 C ATOM 159 C LYS A 500 -7.214 4.906 -0.714 1.00 0.00 C ATOM 160 O LYS A 500 -8.283 5.491 -0.540 1.00 0.00 O ATOM 161 CB LYS A 500 -7.172 2.701 -1.903 1.00 0.00 C ATOM 162 CG LYS A 500 -7.290 1.992 -3.242 1.00 0.00 C ATOM 163 CD LYS A 500 -5.976 1.346 -3.648 1.00 0.00 C ATOM 164 CE LYS A 500 -5.796 1.349 -5.158 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.574 0.262 -5.812 1.00 0.00 N ATOM 0 H LYS A 500 -4.939 3.626 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.588 4.613 -2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.360 2.251 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.088 2.543 -1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.068 1.231 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.598 2.705 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.148 1.879 -3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.944 0.321 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -6.111 2.312 -5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -4.739 1.234 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.424 0.298 -6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -6.257 -0.659 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -7.586 0.386 -5.605 1.00 0.00 H new ATOM 179 N CYS A 501 -6.264 4.851 0.216 1.00 0.00 N ATOM 180 CA CYS A 501 -6.438 5.491 1.517 1.00 0.00 C ATOM 181 C CYS A 501 -5.427 6.618 1.711 1.00 0.00 C ATOM 182 O CYS A 501 -5.758 7.674 2.251 1.00 0.00 O ATOM 183 CB CYS A 501 -6.303 4.461 2.643 1.00 0.00 C ATOM 184 SG CYS A 501 -4.621 3.846 2.896 1.00 0.00 S ATOM 0 H CYS A 501 -5.371 4.373 0.094 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.440 5.920 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.657 4.908 3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -6.957 3.616 2.426 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.242 3.176 1.849 1.00 0.00 H new ATOM 189 N GLY A 502 -4.195 6.386 1.269 1.00 0.00 N ATOM 190 CA GLY A 502 -3.157 7.391 1.405 1.00 0.00 C ATOM 191 C GLY A 502 -2.131 7.026 2.459 1.00 0.00 C ATOM 192 O GLY A 502 -1.591 7.899 3.138 1.00 0.00 O ATOM 0 H GLY A 502 -3.897 5.520 0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.656 7.524 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.613 8.347 1.662 1.00 0.00 H new ATOM 196 N GLU A 503 -1.860 5.732 2.594 1.00 0.00 N ATOM 197 CA GLU A 503 -0.892 5.252 3.573 1.00 0.00 C ATOM 198 C GLU A 503 0.468 5.019 2.922 1.00 0.00 C ATOM 199 O GLU A 503 0.559 4.427 1.846 1.00 0.00 O ATOM 200 CB GLU A 503 -1.389 3.960 4.223 1.00 0.00 C ATOM 201 CG GLU A 503 -2.144 4.184 5.523 1.00 0.00 C ATOM 202 CD GLU A 503 -2.210 2.936 6.382 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.207 2.193 6.426 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.263 2.702 7.010 1.00 0.00 O ATOM 0 H GLU A 503 -2.297 4.997 2.038 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.781 6.016 4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.038 3.436 3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.536 3.309 4.415 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.661 4.983 6.086 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.156 4.519 5.298 1.00 0.00 H new ATOM 211 N VAL A 504 1.523 5.486 3.581 1.00 0.00 N ATOM 212 CA VAL A 504 2.877 5.328 3.066 1.00 0.00 C ATOM 213 C VAL A 504 3.363 3.892 3.235 1.00 0.00 C ATOM 214 O VAL A 504 3.300 3.329 4.328 1.00 0.00 O ATOM 215 CB VAL A 504 3.863 6.279 3.771 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.234 6.212 3.116 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.330 7.704 3.763 1.00 0.00 C ATOM 0 H VAL A 504 1.466 5.977 4.473 1.00 0.00 H new ATOM 0 HA VAL A 504 2.843 5.576 2.005 1.00 0.00 H new ATOM 0 HB VAL A 504 3.966 5.960 4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.916 6.891 3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.619 5.194 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.152 6.503 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.040 8.361 4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.194 8.036 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.373 7.738 4.284 1.00 0.00 H new ATOM 227 N LEU A 505 3.847 3.304 2.146 1.00 0.00 N ATOM 228 CA LEU A 505 4.343 1.932 2.175 1.00 0.00 C ATOM 229 C LEU A 505 5.839 1.889 1.859 1.00 0.00 C ATOM 230 O LEU A 505 6.269 2.355 0.803 1.00 0.00 O ATOM 231 CB LEU A 505 3.569 1.072 1.173 1.00 0.00 C ATOM 232 CG LEU A 505 2.062 0.992 1.430 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.287 1.034 0.120 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.723 -0.265 2.217 1.00 0.00 C ATOM 0 H LEU A 505 3.907 3.755 1.233 1.00 0.00 H new ATOM 0 HA LEU A 505 4.192 1.533 3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.733 1.469 0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.980 0.063 1.187 1.00 0.00 H new ATOM 0 HG LEU A 505 1.769 1.858 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.218 0.976 0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 505 1.505 1.966 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.582 0.191 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.648 -0.306 2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 505 2.033 -1.143 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 505 2.245 -0.247 3.174 1.00 0.00 H new ATOM 246 N PRO A 506 6.658 1.338 2.775 1.00 0.00 N ATOM 247 CA PRO A 506 8.110 1.252 2.586 1.00 0.00 C ATOM 248 C PRO A 506 8.502 0.517 1.306 1.00 0.00 C ATOM 249 O PRO A 506 9.418 0.939 0.600 1.00 0.00 O ATOM 250 CB PRO A 506 8.603 0.481 3.820 1.00 0.00 C ATOM 251 CG PRO A 506 7.386 -0.140 4.416 1.00 0.00 C ATOM 252 CD PRO A 506 6.243 0.768 4.067 1.00 0.00 C ATOM 0 HA PRO A 506 8.552 2.243 2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.334 -0.278 3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.091 1.148 4.530 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.224 -1.141 4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.489 -0.240 5.497 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.304 0.221 3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 506 6.096 1.541 4.821 1.00 0.00 H new ATOM 260 N ASP A 507 7.818 -0.586 1.009 1.00 0.00 N ATOM 261 CA ASP A 507 8.127 -1.362 -0.189 1.00 0.00 C ATOM 262 C ASP A 507 6.869 -1.946 -0.826 1.00 0.00 C ATOM 263 O ASP A 507 5.776 -1.860 -0.268 1.00 0.00 O ATOM 264 CB ASP A 507 9.106 -2.487 0.151 1.00 0.00 C ATOM 265 CG ASP A 507 8.533 -3.470 1.154 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.804 -3.028 2.067 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.813 -4.679 1.026 1.00 0.00 O ATOM 0 H ASP A 507 7.055 -0.959 1.574 1.00 0.00 H new ATOM 0 HA ASP A 507 8.584 -0.685 -0.911 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.375 -3.019 -0.762 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.024 -2.057 0.552 1.00 0.00 H new ATOM 272 N ILE A 508 7.042 -2.547 -2.001 1.00 0.00 N ATOM 273 CA ILE A 508 5.935 -3.156 -2.730 1.00 0.00 C ATOM 274 C ILE A 508 5.366 -4.340 -1.958 1.00 0.00 C ATOM 275 O ILE A 508 4.171 -4.622 -2.024 1.00 0.00 O ATOM 276 CB ILE A 508 6.389 -3.616 -4.137 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.332 -3.254 -5.182 1.00 0.00 C ATOM 278 CG2 ILE A 508 6.684 -5.112 -4.169 1.00 0.00 C ATOM 279 CD1 ILE A 508 5.915 -2.697 -6.463 1.00 0.00 C ATOM 0 H ILE A 508 7.945 -2.625 -2.470 1.00 0.00 H new ATOM 0 HA ILE A 508 5.156 -2.402 -2.842 1.00 0.00 H new ATOM 0 HB ILE A 508 7.315 -3.093 -4.377 1.00 0.00 H new ATOM 0 HG12 ILE A 508 4.744 -4.142 -5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.647 -2.521 -4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.000 -5.399 -5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.478 -5.341 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 508 5.785 -5.666 -3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.109 -2.463 -7.158 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.479 -1.791 -6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.578 -3.436 -6.913 1.00 0.00 H new ATOM 291 N ASP A 509 6.234 -5.027 -1.226 1.00 0.00 N ATOM 292 CA ASP A 509 5.823 -6.184 -0.438 1.00 0.00 C ATOM 293 C ASP A 509 4.728 -5.794 0.549 1.00 0.00 C ATOM 294 O ASP A 509 3.680 -6.437 0.614 1.00 0.00 O ATOM 295 CB ASP A 509 7.020 -6.770 0.313 1.00 0.00 C ATOM 296 CG ASP A 509 6.815 -8.227 0.679 1.00 0.00 C ATOM 297 OD1 ASP A 509 5.698 -8.579 1.113 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.772 -9.016 0.532 1.00 0.00 O ATOM 0 H ASP A 509 7.227 -4.804 -1.161 1.00 0.00 H new ATOM 0 HA ASP A 509 5.430 -6.940 -1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.914 -6.675 -0.303 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.195 -6.191 1.220 1.00 0.00 H new ATOM 303 N THR A 510 4.973 -4.730 1.305 1.00 0.00 N ATOM 304 CA THR A 510 4.002 -4.246 2.277 1.00 0.00 C ATOM 305 C THR A 510 2.802 -3.627 1.563 1.00 0.00 C ATOM 306 O THR A 510 1.671 -3.693 2.045 1.00 0.00 O ATOM 307 CB THR A 510 4.654 -3.225 3.221 1.00 0.00 C ATOM 308 OG1 THR A 510 3.953 -3.162 4.450 1.00 0.00 O ATOM 309 CG2 THR A 510 4.719 -1.819 2.660 1.00 0.00 C ATOM 0 H THR A 510 5.835 -4.187 1.263 1.00 0.00 H new ATOM 0 HA THR A 510 3.653 -5.090 2.872 1.00 0.00 H new ATOM 0 HB THR A 510 5.674 -3.583 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.384 -2.508 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.193 -1.159 3.387 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.301 -1.821 1.739 1.00 0.00 H new ATOM 0 HG23 THR A 510 3.710 -1.464 2.451 1.00 0.00 H new ATOM 317 N LEU A 511 3.069 -3.025 0.408 1.00 0.00 N ATOM 318 CA LEU A 511 2.031 -2.386 -0.391 1.00 0.00 C ATOM 319 C LEU A 511 1.111 -3.430 -1.021 1.00 0.00 C ATOM 320 O LEU A 511 -0.098 -3.227 -1.120 1.00 0.00 O ATOM 321 CB LEU A 511 2.684 -1.504 -1.468 1.00 0.00 C ATOM 322 CG LEU A 511 1.894 -1.341 -2.769 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.605 -0.574 -2.518 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.740 -0.636 -3.821 1.00 0.00 C ATOM 0 H LEU A 511 4.003 -2.967 0.003 1.00 0.00 H new ATOM 0 HA LEU A 511 1.419 -1.758 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 511 2.857 -0.515 -1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.661 -1.922 -1.709 1.00 0.00 H new ATOM 0 HG LEU A 511 1.636 -2.332 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.057 -0.468 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 511 -0.007 -1.117 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 511 0.841 0.414 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.163 -0.528 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.028 0.350 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.635 -1.224 -4.022 1.00 0.00 H new ATOM 336 N GLN A 512 1.695 -4.544 -1.445 1.00 0.00 N ATOM 337 CA GLN A 512 0.930 -5.620 -2.066 1.00 0.00 C ATOM 338 C GLN A 512 -0.095 -6.187 -1.091 1.00 0.00 C ATOM 339 O GLN A 512 -1.282 -6.280 -1.407 1.00 0.00 O ATOM 340 CB GLN A 512 1.868 -6.732 -2.542 1.00 0.00 C ATOM 341 CG GLN A 512 2.327 -6.565 -3.982 1.00 0.00 C ATOM 342 CD GLN A 512 1.942 -7.741 -4.859 1.00 0.00 C ATOM 343 OE1 GLN A 512 2.622 -8.766 -4.875 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.845 -7.597 -5.593 1.00 0.00 N ATOM 0 H GLN A 512 2.696 -4.727 -1.371 1.00 0.00 H new ATOM 0 HA GLN A 512 0.401 -5.209 -2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.742 -6.762 -1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.362 -7.692 -2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 512 1.894 -5.653 -4.394 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.410 -6.441 -4.002 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.312 -6.729 -5.548 1.00 0.00 H new ATOM 0 HE22 GLN A 512 0.536 -8.355 -6.202 1.00 0.00 H new ATOM 353 N ILE A 513 0.368 -6.558 0.098 1.00 0.00 N ATOM 354 CA ILE A 513 -0.513 -7.109 1.121 1.00 0.00 C ATOM 355 C ILE A 513 -1.504 -6.057 1.604 1.00 0.00 C ATOM 356 O ILE A 513 -2.629 -6.378 1.989 1.00 0.00 O ATOM 357 CB ILE A 513 0.287 -7.642 2.326 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.385 -8.599 1.859 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.639 -8.335 3.316 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.557 -8.686 2.811 1.00 0.00 C ATOM 0 H ILE A 513 1.347 -6.487 0.377 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.055 -7.938 0.666 1.00 0.00 H new ATOM 0 HB ILE A 513 0.758 -6.797 2.828 1.00 0.00 H new ATOM 0 HG12 ILE A 513 0.958 -9.593 1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.745 -8.277 0.882 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.057 -8.705 4.160 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.386 -7.626 3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.137 -9.171 2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.296 -9.383 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.010 -7.701 2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.211 -9.038 3.783 1.00 0.00 H new ATOM 372 N HIS A 514 -1.079 -4.798 1.577 1.00 0.00 N ATOM 373 CA HIS A 514 -1.929 -3.695 2.008 1.00 0.00 C ATOM 374 C HIS A 514 -3.095 -3.499 1.045 1.00 0.00 C ATOM 375 O HIS A 514 -4.252 -3.433 1.461 1.00 0.00 O ATOM 376 CB HIS A 514 -1.113 -2.403 2.108 1.00 0.00 C ATOM 377 CG HIS A 514 -1.919 -1.220 2.547 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.272 -0.974 3.856 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.447 -0.203 1.819 1.00 0.00 C ATOM 380 CE1 HIS A 514 -2.988 0.158 3.883 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.122 0.666 2.673 1.00 0.00 N ATOM 0 H HIS A 514 -0.151 -4.517 1.261 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.330 -3.941 2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.293 -2.554 2.810 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.667 -2.188 1.137 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.031 -1.551 4.662 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.358 -0.086 0.749 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.402 0.597 4.779 1.00 0.00 H new ATOM 389 N VAL A 515 -2.783 -3.402 -0.243 1.00 0.00 N ATOM 390 CA VAL A 515 -3.805 -3.209 -1.262 1.00 0.00 C ATOM 391 C VAL A 515 -4.710 -4.432 -1.373 1.00 0.00 C ATOM 392 O VAL A 515 -5.890 -4.315 -1.703 1.00 0.00 O ATOM 393 CB VAL A 515 -3.182 -2.923 -2.642 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.261 -2.555 -3.650 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.138 -1.821 -2.543 1.00 0.00 C ATOM 0 H VAL A 515 -1.831 -3.454 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.396 -2.347 -0.953 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.686 -3.830 -2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.802 -2.357 -4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.967 -3.380 -3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.789 -1.664 -3.309 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.711 -1.635 -3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.606 -0.909 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.348 -2.128 -1.857 1.00 0.00 H new ATOM 405 N MET A 516 -4.150 -5.606 -1.094 1.00 0.00 N ATOM 406 CA MET A 516 -4.910 -6.849 -1.162 1.00 0.00 C ATOM 407 C MET A 516 -6.166 -6.759 -0.300 1.00 0.00 C ATOM 408 O MET A 516 -7.196 -7.351 -0.619 1.00 0.00 O ATOM 409 CB MET A 516 -4.043 -8.026 -0.708 1.00 0.00 C ATOM 410 CG MET A 516 -4.066 -9.205 -1.668 1.00 0.00 C ATOM 411 SD MET A 516 -3.477 -8.768 -3.316 1.00 0.00 S ATOM 412 CE MET A 516 -2.738 -10.316 -3.831 1.00 0.00 C ATOM 0 H MET A 516 -3.175 -5.722 -0.819 1.00 0.00 H new ATOM 0 HA MET A 516 -5.211 -7.011 -2.197 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.015 -7.685 -0.590 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.383 -8.360 0.272 1.00 0.00 H new ATOM 0 HG2 MET A 516 -3.448 -10.008 -1.266 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.083 -9.591 -1.740 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.327 -10.207 -4.835 1.00 0.00 H new ATOM 0 HE2 MET A 516 -1.940 -10.586 -3.140 1.00 0.00 H new ATOM 0 HE3 MET A 516 -3.497 -11.099 -3.832 1.00 0.00 H new ATOM 422 N ASP A 517 -6.069 -6.007 0.791 1.00 0.00 N ATOM 423 CA ASP A 517 -7.192 -5.826 1.700 1.00 0.00 C ATOM 424 C ASP A 517 -7.685 -4.380 1.681 1.00 0.00 C ATOM 425 O ASP A 517 -8.817 -4.097 2.074 1.00 0.00 O ATOM 426 CB ASP A 517 -6.793 -6.224 3.123 1.00 0.00 C ATOM 427 CG ASP A 517 -7.895 -6.977 3.843 1.00 0.00 C ATOM 428 OD1 ASP A 517 -8.738 -6.322 4.491 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.914 -8.223 3.760 1.00 0.00 O ATOM 0 H ASP A 517 -5.221 -5.512 1.067 1.00 0.00 H new ATOM 0 HA ASP A 517 -8.005 -6.470 1.364 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.897 -6.844 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.538 -5.329 3.690 1.00 0.00 H new ATOM 434 N CYS A 518 -6.829 -3.468 1.226 1.00 0.00 N ATOM 435 CA CYS A 518 -7.184 -2.055 1.161 1.00 0.00 C ATOM 436 C CYS A 518 -7.612 -1.658 -0.247 1.00 0.00 C ATOM 437 O CYS A 518 -6.838 -1.770 -1.197 1.00 0.00 O ATOM 438 CB CYS A 518 -6.003 -1.189 1.598 1.00 0.00 C ATOM 439 SG CYS A 518 -6.488 0.392 2.329 1.00 0.00 S ATOM 0 H CYS A 518 -5.887 -3.683 0.898 1.00 0.00 H new ATOM 0 HA CYS A 518 -8.023 -1.893 1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.405 -1.744 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -5.365 -0.999 0.735 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.426 1.038 2.709 1.00 0.00 H new