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 -130:sc= -1.22 USER MOD Set 1.2: A 501 CYS SG : rot -92:sc= 0.556 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.385 X(o=-1.6,f=-2.1) USER MOD Set 1.4: A 518 CYS SG : rot 96:sc= -0.595 USER MOD Single : A 496 HIS : no HD1:sc= -2.82 X(o=-2.8,f=-3.1) USER MOD Single : A 497 SER OG : rot 42:sc= 0.158 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 42:sc= -1.14! USER MOD Single : A 512 GLN : amide:sc= -0.0678 X(o=-0.068,f=-0.12) USER MOD Single : A 516 MET CE :methyl 174:sc= 0 (180deg=-0.0759) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.420 3.922 -2.147 1.00 0.00 N ATOM 105 CA HIS A 496 5.537 3.164 -1.269 1.00 0.00 C ATOM 106 C HIS A 496 4.321 3.997 -0.875 1.00 0.00 C ATOM 107 O HIS A 496 4.245 4.516 0.238 1.00 0.00 O ATOM 108 CB HIS A 496 6.289 2.720 -0.012 1.00 0.00 C ATOM 109 CG HIS A 496 7.678 2.229 -0.283 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.791 2.728 0.361 1.00 0.00 N ATOM 111 CD2 HIS A 496 8.132 1.278 -1.133 1.00 0.00 C ATOM 112 CE1 HIS A 496 9.870 2.105 -0.083 1.00 0.00 C ATOM 113 NE2 HIS A 496 9.496 1.221 -0.989 1.00 0.00 N ATOM 0 HA HIS A 496 5.196 2.282 -1.811 1.00 0.00 H new ATOM 0 HB2 HIS A 496 6.338 3.556 0.685 1.00 0.00 H new ATOM 0 HB3 HIS A 496 5.723 1.929 0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.533 0.676 -1.800 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.884 2.288 0.241 1.00 0.00 H new ATOM 0 HE2 HIS A 496 10.120 0.596 -1.500 1.00 0.00 H new ATOM 122 N SER A 497 3.369 4.123 -1.797 1.00 0.00 N ATOM 123 CA SER A 497 2.161 4.897 -1.540 1.00 0.00 C ATOM 124 C SER A 497 0.915 4.149 -2.006 1.00 0.00 C ATOM 125 O SER A 497 0.783 3.813 -3.182 1.00 0.00 O ATOM 126 CB SER A 497 2.244 6.255 -2.241 1.00 0.00 C ATOM 127 OG SER A 497 2.577 6.104 -3.610 1.00 0.00 O ATOM 0 H SER A 497 3.412 3.700 -2.724 1.00 0.00 H new ATOM 0 HA SER A 497 2.085 5.050 -0.464 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.289 6.773 -2.151 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.992 6.877 -1.748 1.00 0.00 H new ATOM 0 HG SER A 497 2.075 5.352 -3.988 1.00 0.00 H new ATOM 133 N CYS A 498 0.000 3.899 -1.074 1.00 0.00 N ATOM 134 CA CYS A 498 -1.240 3.198 -1.386 1.00 0.00 C ATOM 135 C CYS A 498 -2.240 4.145 -2.053 1.00 0.00 C ATOM 136 O CYS A 498 -2.594 5.179 -1.488 1.00 0.00 O ATOM 137 CB CYS A 498 -1.841 2.612 -0.108 1.00 0.00 C ATOM 138 SG CYS A 498 -3.435 1.791 -0.339 1.00 0.00 S ATOM 0 H CYS A 498 0.095 4.172 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.018 2.388 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.136 1.897 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -1.961 3.412 0.622 1.00 0.00 H new ATOM 0 HG CYS A 498 -4.281 2.229 0.546 1.00 0.00 H new ATOM 143 N PRO A 499 -2.705 3.810 -3.272 1.00 0.00 N ATOM 144 CA PRO A 499 -3.659 4.646 -4.010 1.00 0.00 C ATOM 145 C PRO A 499 -5.078 4.572 -3.448 1.00 0.00 C ATOM 146 O PRO A 499 -5.916 5.422 -3.746 1.00 0.00 O ATOM 147 CB PRO A 499 -3.617 4.062 -5.421 1.00 0.00 C ATOM 148 CG PRO A 499 -3.248 2.633 -5.225 1.00 0.00 C ATOM 149 CD PRO A 499 -2.333 2.599 -4.030 1.00 0.00 C ATOM 0 HA PRO A 499 -3.394 5.702 -3.954 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.582 4.158 -5.918 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.886 4.579 -6.042 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.134 2.021 -5.055 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.750 2.234 -6.109 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.480 1.695 -3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.285 2.619 -4.327 1.00 0.00 H new ATOM 157 N LYS A 500 -5.345 3.551 -2.638 1.00 0.00 N ATOM 158 CA LYS A 500 -6.666 3.374 -2.047 1.00 0.00 C ATOM 159 C LYS A 500 -6.950 4.449 -1.002 1.00 0.00 C ATOM 160 O LYS A 500 -7.966 5.140 -1.072 1.00 0.00 O ATOM 161 CB LYS A 500 -6.784 1.987 -1.414 1.00 0.00 C ATOM 162 CG LYS A 500 -6.510 0.850 -2.384 1.00 0.00 C ATOM 163 CD LYS A 500 -7.768 0.445 -3.134 1.00 0.00 C ATOM 164 CE LYS A 500 -7.439 -0.360 -4.381 1.00 0.00 C ATOM 165 NZ LYS A 500 -7.084 0.516 -5.530 1.00 0.00 N ATOM 0 H LYS A 500 -4.666 2.836 -2.377 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.404 3.467 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.087 1.917 -0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.786 1.869 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -5.742 1.154 -3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -6.117 -0.008 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -8.410 -0.144 -2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -8.329 1.337 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -6.609 -1.035 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.294 -0.981 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.867 -0.071 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.885 1.143 -5.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -6.252 1.090 -5.285 1.00 0.00 H new ATOM 179 N CYS A 501 -6.051 4.583 -0.032 1.00 0.00 N ATOM 180 CA CYS A 501 -6.214 5.572 1.027 1.00 0.00 C ATOM 181 C CYS A 501 -5.126 6.640 0.955 1.00 0.00 C ATOM 182 O CYS A 501 -5.408 7.834 1.055 1.00 0.00 O ATOM 183 CB CYS A 501 -6.185 4.893 2.397 1.00 0.00 C ATOM 184 SG CYS A 501 -4.818 3.731 2.618 1.00 0.00 S ATOM 0 H CYS A 501 -5.204 4.020 0.042 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.180 6.056 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.124 5.660 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.126 4.363 2.548 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.206 2.536 2.284 1.00 0.00 H new ATOM 189 N GLY A 502 -3.883 6.203 0.781 1.00 0.00 N ATOM 190 CA GLY A 502 -2.774 7.136 0.700 1.00 0.00 C ATOM 191 C GLY A 502 -1.767 6.951 1.822 1.00 0.00 C ATOM 192 O GLY A 502 -0.902 7.801 2.032 1.00 0.00 O ATOM 0 H GLY A 502 -3.624 5.220 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.270 7.012 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.160 8.155 0.728 1.00 0.00 H new ATOM 196 N GLU A 503 -1.878 5.839 2.545 1.00 0.00 N ATOM 197 CA GLU A 503 -0.968 5.552 3.649 1.00 0.00 C ATOM 198 C GLU A 503 0.426 5.217 3.127 1.00 0.00 C ATOM 199 O GLU A 503 0.576 4.448 2.179 1.00 0.00 O ATOM 200 CB GLU A 503 -1.506 4.394 4.493 1.00 0.00 C ATOM 201 CG GLU A 503 -2.178 4.843 5.780 1.00 0.00 C ATOM 202 CD GLU A 503 -1.674 4.088 6.996 1.00 0.00 C ATOM 203 OE1 GLU A 503 -0.449 4.102 7.236 1.00 0.00 O ATOM 204 OE2 GLU A 503 -2.504 3.483 7.705 1.00 0.00 O ATOM 0 H GLU A 503 -2.588 5.124 2.386 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.898 6.442 4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.220 3.823 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.685 3.720 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -2.006 5.910 5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.255 4.703 5.691 1.00 0.00 H new ATOM 211 N VAL A 504 1.442 5.802 3.751 1.00 0.00 N ATOM 212 CA VAL A 504 2.824 5.566 3.349 1.00 0.00 C ATOM 213 C VAL A 504 3.299 4.188 3.795 1.00 0.00 C ATOM 214 O VAL A 504 3.513 3.948 4.983 1.00 0.00 O ATOM 215 CB VAL A 504 3.770 6.635 3.929 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.168 6.483 3.350 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.225 8.031 3.665 1.00 0.00 C ATOM 0 H VAL A 504 1.335 6.443 4.537 1.00 0.00 H new ATOM 0 HA VAL A 504 2.849 5.622 2.261 1.00 0.00 H new ATOM 0 HB VAL A 504 3.831 6.492 5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.821 7.247 3.772 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.558 5.495 3.596 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.128 6.598 2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.907 8.773 4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.131 8.188 2.590 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.246 8.134 4.133 1.00 0.00 H new ATOM 227 N LEU A 505 3.462 3.285 2.833 1.00 0.00 N ATOM 228 CA LEU A 505 3.913 1.929 3.122 1.00 0.00 C ATOM 229 C LEU A 505 5.437 1.864 3.175 1.00 0.00 C ATOM 230 O LEU A 505 6.120 2.784 2.724 1.00 0.00 O ATOM 231 CB LEU A 505 3.381 0.960 2.062 1.00 0.00 C ATOM 232 CG LEU A 505 2.002 0.363 2.355 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.113 -0.761 3.373 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.042 1.437 2.847 1.00 0.00 C ATOM 0 H LEU A 505 3.288 3.469 1.845 1.00 0.00 H new ATOM 0 HA LEU A 505 3.523 1.638 4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.337 1.482 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.095 0.144 1.948 1.00 0.00 H new ATOM 0 HG LEU A 505 1.605 -0.049 1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.123 -1.173 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.761 -1.544 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.534 -0.372 4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.069 0.990 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.433 1.883 3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 505 0.936 2.208 2.084 1.00 0.00 H new ATOM 246 N PRO A 506 5.994 0.776 3.734 1.00 0.00 N ATOM 247 CA PRO A 506 7.441 0.606 3.847 1.00 0.00 C ATOM 248 C PRO A 506 8.077 0.086 2.560 1.00 0.00 C ATOM 249 O PRO A 506 9.080 0.628 2.095 1.00 0.00 O ATOM 250 CB PRO A 506 7.579 -0.416 4.972 1.00 0.00 C ATOM 251 CG PRO A 506 6.339 -1.244 4.896 1.00 0.00 C ATOM 252 CD PRO A 506 5.258 -0.367 4.308 1.00 0.00 C ATOM 0 HA PRO A 506 7.951 1.550 4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.471 -1.028 4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 506 7.668 0.074 5.942 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.501 -2.125 4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.051 -1.600 5.885 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.686 -0.896 3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 506 4.549 -0.043 5.070 1.00 0.00 H new ATOM 260 N ASP A 507 7.498 -0.965 1.985 1.00 0.00 N ATOM 261 CA ASP A 507 8.031 -1.541 0.752 1.00 0.00 C ATOM 262 C ASP A 507 6.912 -1.965 -0.196 1.00 0.00 C ATOM 263 O ASP A 507 5.748 -2.048 0.194 1.00 0.00 O ATOM 264 CB ASP A 507 8.931 -2.737 1.065 1.00 0.00 C ATOM 265 CG ASP A 507 8.317 -3.678 2.084 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.494 -3.438 3.296 1.00 0.00 O ATOM 267 OD2 ASP A 507 7.660 -4.655 1.668 1.00 0.00 O ATOM 0 H ASP A 507 6.667 -1.432 2.348 1.00 0.00 H new ATOM 0 HA ASP A 507 8.621 -0.770 0.257 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.133 -3.285 0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.890 -2.378 1.439 1.00 0.00 H new ATOM 272 N ILE A 508 7.279 -2.230 -1.448 1.00 0.00 N ATOM 273 CA ILE A 508 6.317 -2.647 -2.463 1.00 0.00 C ATOM 274 C ILE A 508 5.621 -3.938 -2.058 1.00 0.00 C ATOM 275 O ILE A 508 4.410 -4.082 -2.218 1.00 0.00 O ATOM 276 CB ILE A 508 7.003 -2.830 -3.838 1.00 0.00 C ATOM 277 CG1 ILE A 508 6.022 -2.515 -4.968 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.572 -4.236 -3.998 1.00 0.00 C ATOM 279 CD1 ILE A 508 5.821 -1.033 -5.201 1.00 0.00 C ATOM 0 H ILE A 508 8.240 -2.163 -1.784 1.00 0.00 H new ATOM 0 HA ILE A 508 5.570 -1.858 -2.548 1.00 0.00 H new ATOM 0 HB ILE A 508 7.837 -2.130 -3.890 1.00 0.00 H new ATOM 0 HG12 ILE A 508 6.382 -2.973 -5.889 1.00 0.00 H new ATOM 0 HG13 ILE A 508 5.059 -2.972 -4.740 1.00 0.00 H new ATOM 0 HG21 ILE A 508 8.046 -4.328 -4.975 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.310 -4.421 -3.218 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.767 -4.966 -3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.113 -0.886 -6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.431 -0.572 -4.294 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.774 -0.573 -5.461 1.00 0.00 H new ATOM 291 N ASP A 509 6.399 -4.872 -1.528 1.00 0.00 N ATOM 292 CA ASP A 509 5.859 -6.155 -1.091 1.00 0.00 C ATOM 293 C ASP A 509 4.768 -5.933 -0.052 1.00 0.00 C ATOM 294 O ASP A 509 3.688 -6.519 -0.128 1.00 0.00 O ATOM 295 CB ASP A 509 6.969 -7.033 -0.510 1.00 0.00 C ATOM 296 CG ASP A 509 7.558 -7.976 -1.540 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.883 -7.512 -2.653 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.696 -9.179 -1.234 1.00 0.00 O ATOM 0 H ASP A 509 7.404 -4.767 -1.390 1.00 0.00 H new ATOM 0 HA ASP A 509 5.430 -6.665 -1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.759 -6.398 -0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.572 -7.612 0.324 1.00 0.00 H new ATOM 303 N THR A 510 5.055 -5.060 0.905 1.00 0.00 N ATOM 304 CA THR A 510 4.103 -4.727 1.953 1.00 0.00 C ATOM 305 C THR A 510 2.954 -3.911 1.374 1.00 0.00 C ATOM 306 O THR A 510 1.807 -4.031 1.804 1.00 0.00 O ATOM 307 CB THR A 510 4.804 -3.929 3.052 1.00 0.00 C ATOM 308 OG1 THR A 510 5.717 -3.008 2.485 1.00 0.00 O ATOM 309 CG2 THR A 510 5.570 -4.797 4.026 1.00 0.00 C ATOM 0 H THR A 510 5.946 -4.568 0.976 1.00 0.00 H new ATOM 0 HA THR A 510 3.704 -5.648 2.377 1.00 0.00 H new ATOM 0 HB THR A 510 4.010 -3.419 3.597 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.308 -2.581 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.043 -4.168 4.780 1.00 0.00 H new ATOM 0 HG22 THR A 510 4.884 -5.491 4.512 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.335 -5.358 3.489 1.00 0.00 H new ATOM 317 N LEU A 511 3.284 -3.080 0.391 1.00 0.00 N ATOM 318 CA LEU A 511 2.301 -2.230 -0.270 1.00 0.00 C ATOM 319 C LEU A 511 1.350 -3.066 -1.124 1.00 0.00 C ATOM 320 O LEU A 511 0.154 -2.783 -1.196 1.00 0.00 O ATOM 321 CB LEU A 511 3.027 -1.177 -1.122 1.00 0.00 C ATOM 322 CG LEU A 511 2.306 -0.731 -2.396 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.997 -0.034 -2.057 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.200 0.184 -3.219 1.00 0.00 C ATOM 0 H LEU A 511 4.233 -2.977 0.032 1.00 0.00 H new ATOM 0 HA LEU A 511 1.702 -1.721 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.206 -0.298 -0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 511 4.003 -1.574 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 511 2.077 -1.617 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.500 0.275 -2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.351 -0.720 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.200 0.843 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.673 0.492 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.459 1.065 -2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 511 4.110 -0.348 -3.495 1.00 0.00 H new ATOM 336 N GLN A 512 1.889 -4.094 -1.765 1.00 0.00 N ATOM 337 CA GLN A 512 1.091 -4.972 -2.613 1.00 0.00 C ATOM 338 C GLN A 512 0.013 -5.681 -1.798 1.00 0.00 C ATOM 339 O GLN A 512 -1.146 -5.746 -2.208 1.00 0.00 O ATOM 340 CB GLN A 512 1.988 -6.002 -3.304 1.00 0.00 C ATOM 341 CG GLN A 512 2.269 -5.678 -4.763 1.00 0.00 C ATOM 342 CD GLN A 512 1.043 -5.831 -5.641 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.382 -6.869 -5.629 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.732 -4.793 -6.408 1.00 0.00 N ATOM 0 H GLN A 512 2.877 -4.342 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 512 0.603 -4.360 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.934 -6.068 -2.766 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.517 -6.983 -3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.641 -4.656 -4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.059 -6.333 -5.131 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.308 -3.952 -6.386 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.083 -4.837 -7.019 1.00 0.00 H new ATOM 353 N ILE A 513 0.402 -6.212 -0.643 1.00 0.00 N ATOM 354 CA ILE A 513 -0.532 -6.915 0.228 1.00 0.00 C ATOM 355 C ILE A 513 -1.541 -5.950 0.841 1.00 0.00 C ATOM 356 O ILE A 513 -2.717 -6.280 0.992 1.00 0.00 O ATOM 357 CB ILE A 513 0.204 -7.663 1.358 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.315 -8.538 0.779 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.774 -8.504 2.165 1.00 0.00 C ATOM 360 CD1 ILE A 513 0.808 -9.639 -0.128 1.00 0.00 C ATOM 0 H ILE A 513 1.358 -6.169 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 513 -1.058 -7.641 -0.391 1.00 0.00 H new ATOM 0 HB ILE A 513 0.655 -6.928 2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 513 2.008 -7.909 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.879 -8.984 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.238 -9.025 2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.533 -7.857 2.605 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.253 -9.233 1.511 1.00 0.00 H new ATOM 0 HD11 ILE A 513 1.651 -10.219 -0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 513 0.138 -10.292 0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 513 0.269 -9.200 -0.967 1.00 0.00 H new ATOM 372 N HIS A 514 -1.074 -4.757 1.193 1.00 0.00 N ATOM 373 CA HIS A 514 -1.939 -3.745 1.789 1.00 0.00 C ATOM 374 C HIS A 514 -3.050 -3.347 0.824 1.00 0.00 C ATOM 375 O HIS A 514 -4.233 -3.422 1.158 1.00 0.00 O ATOM 376 CB HIS A 514 -1.119 -2.512 2.184 1.00 0.00 C ATOM 377 CG HIS A 514 -1.951 -1.370 2.682 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.551 -1.340 3.920 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.281 -0.200 2.078 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.215 -0.180 4.027 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.082 0.549 2.936 1.00 0.00 N ATOM 0 H HIS A 514 -0.103 -4.467 1.076 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.395 -4.169 2.684 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.405 -2.794 2.958 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.541 -2.180 1.322 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -1.971 0.102 1.088 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.785 0.119 4.894 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.483 1.470 2.758 1.00 0.00 H new ATOM 389 N VAL A 515 -2.663 -2.923 -0.375 1.00 0.00 N ATOM 390 CA VAL A 515 -3.625 -2.512 -1.390 1.00 0.00 C ATOM 391 C VAL A 515 -4.622 -3.626 -1.691 1.00 0.00 C ATOM 392 O VAL A 515 -5.783 -3.367 -2.002 1.00 0.00 O ATOM 393 CB VAL A 515 -2.922 -2.102 -2.697 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.916 -1.484 -3.667 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.774 -1.143 -2.412 1.00 0.00 C ATOM 0 H VAL A 515 -1.688 -2.855 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.159 -1.652 -0.986 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.507 -2.998 -3.160 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.401 -1.201 -4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.697 -2.208 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.364 -0.599 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.291 -0.866 -3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.160 -0.248 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.048 -1.628 -1.759 1.00 0.00 H new ATOM 405 N MET A 516 -4.157 -4.868 -1.598 1.00 0.00 N ATOM 406 CA MET A 516 -5.007 -6.023 -1.861 1.00 0.00 C ATOM 407 C MET A 516 -6.054 -6.191 -0.764 1.00 0.00 C ATOM 408 O MET A 516 -7.159 -6.673 -1.014 1.00 0.00 O ATOM 409 CB MET A 516 -4.161 -7.293 -1.973 1.00 0.00 C ATOM 410 CG MET A 516 -4.748 -8.334 -2.912 1.00 0.00 C ATOM 411 SD MET A 516 -3.532 -9.553 -3.445 1.00 0.00 S ATOM 412 CE MET A 516 -3.091 -10.300 -1.878 1.00 0.00 C ATOM 0 H MET A 516 -3.197 -5.100 -1.343 1.00 0.00 H new ATOM 0 HA MET A 516 -5.522 -5.854 -2.807 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.163 -7.025 -2.319 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.047 -7.733 -0.982 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.573 -8.843 -2.414 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.164 -7.835 -3.787 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.426 -11.146 -2.052 1.00 0.00 H new ATOM 0 HE2 MET A 516 -2.585 -9.564 -1.253 1.00 0.00 H new ATOM 0 HE3 MET A 516 -3.993 -10.646 -1.373 1.00 0.00 H new ATOM 422 N ASP A 517 -5.699 -5.788 0.453 1.00 0.00 N ATOM 423 CA ASP A 517 -6.609 -5.894 1.588 1.00 0.00 C ATOM 424 C ASP A 517 -7.056 -4.515 2.067 1.00 0.00 C ATOM 425 O ASP A 517 -7.498 -4.359 3.205 1.00 0.00 O ATOM 426 CB ASP A 517 -5.938 -6.651 2.735 1.00 0.00 C ATOM 427 CG ASP A 517 -6.912 -7.525 3.500 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.809 -8.115 2.862 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.779 -7.618 4.739 1.00 0.00 O ATOM 0 H ASP A 517 -4.789 -5.386 0.678 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.491 -6.445 1.261 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.134 -7.270 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.481 -5.937 3.419 1.00 0.00 H new ATOM 434 N CYS A 518 -6.940 -3.518 1.194 1.00 0.00 N ATOM 435 CA CYS A 518 -7.335 -2.156 1.535 1.00 0.00 C ATOM 436 C CYS A 518 -8.723 -1.839 0.985 1.00 0.00 C ATOM 437 O CYS A 518 -9.193 -2.485 0.050 1.00 0.00 O ATOM 438 CB CYS A 518 -6.318 -1.153 0.991 1.00 0.00 C ATOM 439 SG CYS A 518 -6.508 0.520 1.649 1.00 0.00 S ATOM 0 H CYS A 518 -6.576 -3.628 0.247 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.366 -2.076 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.314 -1.510 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.404 -1.117 -0.095 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.697 0.687 2.652 1.00 0.00 H new