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 102:sc= -0.752 USER MOD Set 1.2: A 501 CYS SG : rot -44:sc= 0.466 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.201 X(o=-0.42,f=-0.89) USER MOD Set 1.4: A 518 CYS SG : rot 158:sc= 0.0688 USER MOD Single : A 496 HIS : no HD1:sc= -1.5 X(o=-1.5,f=-1.1) USER MOD Single : A 497 SER OG : rot 4:sc= 0.399! USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 24:sc= -1.14 USER MOD Single : A 512 GLN : amide:sc= -0.0438 X(o=-0.044,f=-0.31) USER MOD Single : A 516 MET CE :methyl -124:sc= -0.0109 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.015 4.121 -2.299 1.00 0.00 N ATOM 105 CA HIS A 496 5.200 3.282 -1.427 1.00 0.00 C ATOM 106 C HIS A 496 3.984 4.049 -0.920 1.00 0.00 C ATOM 107 O HIS A 496 3.954 4.497 0.226 1.00 0.00 O ATOM 108 CB HIS A 496 6.031 2.782 -0.243 1.00 0.00 C ATOM 109 CG HIS A 496 7.431 2.398 -0.609 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.544 3.047 -0.117 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.898 1.423 -1.425 1.00 0.00 C ATOM 112 CE1 HIS A 496 9.633 2.490 -0.615 1.00 0.00 C ATOM 113 NE2 HIS A 496 9.268 1.502 -1.411 1.00 0.00 N ATOM 0 HA HIS A 496 4.854 2.426 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 496 6.065 3.560 0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 496 5.532 1.921 0.202 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.303 0.715 -1.983 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.649 2.791 -0.407 1.00 0.00 H new ATOM 0 HE2 HIS A 496 9.902 0.895 -1.931 1.00 0.00 H new ATOM 122 N SER A 497 2.983 4.202 -1.782 1.00 0.00 N ATOM 123 CA SER A 497 1.768 4.921 -1.416 1.00 0.00 C ATOM 124 C SER A 497 0.520 4.165 -1.862 1.00 0.00 C ATOM 125 O SER A 497 0.370 3.833 -3.038 1.00 0.00 O ATOM 126 CB SER A 497 1.778 6.321 -2.034 1.00 0.00 C ATOM 127 OG SER A 497 1.315 6.292 -3.373 1.00 0.00 O ATOM 0 H SER A 497 2.989 3.839 -2.735 1.00 0.00 H new ATOM 0 HA SER A 497 1.743 5.005 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.149 6.987 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 497 2.789 6.728 -2.004 1.00 0.00 H new ATOM 0 HG SER A 497 1.031 5.382 -3.601 1.00 0.00 H new ATOM 133 N CYS A 498 -0.376 3.902 -0.915 1.00 0.00 N ATOM 134 CA CYS A 498 -1.616 3.193 -1.205 1.00 0.00 C ATOM 135 C CYS A 498 -2.633 4.139 -1.850 1.00 0.00 C ATOM 136 O CYS A 498 -3.111 5.075 -1.211 1.00 0.00 O ATOM 137 CB CYS A 498 -2.185 2.601 0.088 1.00 0.00 C ATOM 138 SG CYS A 498 -3.851 1.916 -0.063 1.00 0.00 S ATOM 0 H CYS A 498 -0.265 4.171 0.063 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.408 2.384 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.515 1.816 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.194 3.377 0.853 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.782 0.620 -0.139 1.00 0.00 H new ATOM 143 N PRO A 499 -2.970 3.915 -3.135 1.00 0.00 N ATOM 144 CA PRO A 499 -3.924 4.761 -3.865 1.00 0.00 C ATOM 145 C PRO A 499 -5.315 4.777 -3.233 1.00 0.00 C ATOM 146 O PRO A 499 -6.110 5.681 -3.493 1.00 0.00 O ATOM 147 CB PRO A 499 -3.986 4.127 -5.260 1.00 0.00 C ATOM 148 CG PRO A 499 -2.742 3.313 -5.372 1.00 0.00 C ATOM 149 CD PRO A 499 -2.442 2.832 -3.983 1.00 0.00 C ATOM 0 HA PRO A 499 -3.603 5.803 -3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.875 3.506 -5.372 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -4.030 4.889 -6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.883 2.475 -6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.919 3.909 -5.766 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.929 1.880 -3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.373 2.684 -3.829 1.00 0.00 H new ATOM 157 N LYS A 500 -5.612 3.773 -2.415 1.00 0.00 N ATOM 158 CA LYS A 500 -6.917 3.683 -1.766 1.00 0.00 C ATOM 159 C LYS A 500 -7.086 4.770 -0.708 1.00 0.00 C ATOM 160 O LYS A 500 -8.051 5.532 -0.739 1.00 0.00 O ATOM 161 CB LYS A 500 -7.094 2.308 -1.123 1.00 0.00 C ATOM 162 CG LYS A 500 -6.745 1.153 -2.048 1.00 0.00 C ATOM 163 CD LYS A 500 -7.535 1.221 -3.347 1.00 0.00 C ATOM 164 CE LYS A 500 -6.684 1.748 -4.490 1.00 0.00 C ATOM 165 NZ LYS A 500 -7.153 1.244 -5.811 1.00 0.00 N ATOM 0 H LYS A 500 -4.971 3.013 -2.186 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.680 3.827 -2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.469 2.250 -0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.128 2.200 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -5.678 1.172 -2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -6.950 0.208 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -7.910 0.229 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -8.404 1.865 -3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -6.708 2.838 -4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -5.646 1.452 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.546 1.627 -6.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -7.106 0.205 -5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -8.135 1.548 -5.970 1.00 0.00 H new ATOM 179 N CYS A 501 -6.144 4.833 0.226 1.00 0.00 N ATOM 180 CA CYS A 501 -6.194 5.827 1.293 1.00 0.00 C ATOM 181 C CYS A 501 -5.040 6.818 1.178 1.00 0.00 C ATOM 182 O CYS A 501 -5.233 8.027 1.308 1.00 0.00 O ATOM 183 CB CYS A 501 -6.156 5.140 2.660 1.00 0.00 C ATOM 184 SG CYS A 501 -4.832 3.922 2.838 1.00 0.00 S ATOM 0 H CYS A 501 -5.338 4.209 0.267 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.129 6.378 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.042 5.900 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.113 4.648 2.834 1.00 0.00 H new ATOM 0 HG CYS A 501 -4.768 3.191 1.765 1.00 0.00 H new ATOM 189 N GLY A 502 -3.842 6.299 0.935 1.00 0.00 N ATOM 190 CA GLY A 502 -2.674 7.153 0.808 1.00 0.00 C ATOM 191 C GLY A 502 -1.683 6.951 1.937 1.00 0.00 C ATOM 192 O GLY A 502 -0.926 7.860 2.279 1.00 0.00 O ATOM 0 H GLY A 502 -3.658 5.302 0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.182 6.951 -0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -2.991 8.196 0.789 1.00 0.00 H new ATOM 196 N GLU A 503 -1.688 5.756 2.517 1.00 0.00 N ATOM 197 CA GLU A 503 -0.784 5.433 3.615 1.00 0.00 C ATOM 198 C GLU A 503 0.614 5.119 3.094 1.00 0.00 C ATOM 199 O GLU A 503 0.773 4.383 2.120 1.00 0.00 O ATOM 200 CB GLU A 503 -1.323 4.244 4.414 1.00 0.00 C ATOM 201 CG GLU A 503 -2.098 4.648 5.659 1.00 0.00 C ATOM 202 CD GLU A 503 -2.220 3.518 6.663 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.173 3.015 7.121 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.364 3.135 6.988 1.00 0.00 O ATOM 0 H GLU A 503 -2.309 4.994 2.245 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.721 6.303 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -1.970 3.648 3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.489 3.606 4.706 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.603 5.497 6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.095 4.981 5.370 1.00 0.00 H new ATOM 211 N VAL A 504 1.625 5.682 3.748 1.00 0.00 N ATOM 212 CA VAL A 504 3.010 5.460 3.347 1.00 0.00 C ATOM 213 C VAL A 504 3.474 4.064 3.746 1.00 0.00 C ATOM 214 O VAL A 504 3.716 3.790 4.921 1.00 0.00 O ATOM 215 CB VAL A 504 3.952 6.503 3.979 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.359 6.362 3.418 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.418 7.910 3.755 1.00 0.00 C ATOM 0 H VAL A 504 1.512 6.294 4.556 1.00 0.00 H new ATOM 0 HA VAL A 504 3.049 5.560 2.262 1.00 0.00 H new ATOM 0 HB VAL A 504 3.995 6.323 5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 504 6.010 7.107 3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.740 5.364 3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.337 6.514 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.096 8.633 4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.342 8.104 2.685 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.432 8.002 4.211 1.00 0.00 H new ATOM 227 N LEU A 505 3.592 3.182 2.757 1.00 0.00 N ATOM 228 CA LEU A 505 4.022 1.809 3.001 1.00 0.00 C ATOM 229 C LEU A 505 5.544 1.699 2.983 1.00 0.00 C ATOM 230 O LEU A 505 6.234 2.588 2.485 1.00 0.00 O ATOM 231 CB LEU A 505 3.414 0.875 1.950 1.00 0.00 C ATOM 232 CG LEU A 505 2.042 0.291 2.304 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.199 -0.934 3.191 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.168 1.334 2.986 1.00 0.00 C ATOM 0 H LEU A 505 3.396 3.394 1.779 1.00 0.00 H new ATOM 0 HA LEU A 505 3.672 1.513 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.326 1.421 1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.107 0.051 1.776 1.00 0.00 H new ATOM 0 HG LEU A 505 1.551 -0.010 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.215 -1.336 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.782 -1.691 2.666 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.713 -0.654 4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.200 0.896 3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.652 1.671 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.025 2.183 2.317 1.00 0.00 H new ATOM 246 N PRO A 506 6.091 0.601 3.535 1.00 0.00 N ATOM 247 CA PRO A 506 7.537 0.375 3.588 1.00 0.00 C ATOM 248 C PRO A 506 8.115 -0.019 2.232 1.00 0.00 C ATOM 249 O PRO A 506 9.078 0.585 1.761 1.00 0.00 O ATOM 250 CB PRO A 506 7.697 -0.780 4.593 1.00 0.00 C ATOM 251 CG PRO A 506 6.336 -1.017 5.168 1.00 0.00 C ATOM 252 CD PRO A 506 5.354 -0.503 4.158 1.00 0.00 C ATOM 0 HA PRO A 506 8.072 1.280 3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.074 -1.676 4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.411 -0.521 5.375 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.175 -2.078 5.361 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.221 -0.499 6.120 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.079 -1.269 3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 506 4.431 -0.162 4.626 1.00 0.00 H new ATOM 260 N ASP A 507 7.525 -1.036 1.612 1.00 0.00 N ATOM 261 CA ASP A 507 7.991 -1.508 0.311 1.00 0.00 C ATOM 262 C ASP A 507 6.832 -2.031 -0.530 1.00 0.00 C ATOM 263 O ASP A 507 5.696 -2.101 -0.063 1.00 0.00 O ATOM 264 CB ASP A 507 9.044 -2.603 0.489 1.00 0.00 C ATOM 265 CG ASP A 507 8.639 -3.636 1.523 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.816 -4.515 1.193 1.00 0.00 O ATOM 267 OD2 ASP A 507 9.145 -3.564 2.663 1.00 0.00 O ATOM 0 H ASP A 507 6.726 -1.548 1.987 1.00 0.00 H new ATOM 0 HA ASP A 507 8.440 -0.663 -0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.214 -3.098 -0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.989 -2.149 0.785 1.00 0.00 H new ATOM 272 N ILE A 508 7.128 -2.400 -1.774 1.00 0.00 N ATOM 273 CA ILE A 508 6.112 -2.918 -2.683 1.00 0.00 C ATOM 274 C ILE A 508 5.545 -4.239 -2.175 1.00 0.00 C ATOM 275 O ILE A 508 4.362 -4.527 -2.357 1.00 0.00 O ATOM 276 CB ILE A 508 6.677 -3.124 -4.103 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.357 -1.846 -4.597 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.570 -3.543 -5.059 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.411 -0.674 -4.739 1.00 0.00 C ATOM 0 H ILE A 508 8.065 -2.349 -2.175 1.00 0.00 H new ATOM 0 HA ILE A 508 5.316 -2.175 -2.724 1.00 0.00 H new ATOM 0 HB ILE A 508 7.422 -3.919 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 508 8.154 -1.577 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 508 7.826 -2.043 -5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 508 5.985 -3.684 -6.057 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.126 -4.477 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 508 4.804 -2.768 -5.091 1.00 0.00 H new ATOM 0 HD11 ILE A 508 6.962 0.197 -5.093 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.628 -0.923 -5.455 1.00 0.00 H new ATOM 0 HD13 ILE A 508 5.961 -0.450 -3.772 1.00 0.00 H new ATOM 291 N ASP A 509 6.391 -5.037 -1.530 1.00 0.00 N ATOM 292 CA ASP A 509 5.959 -6.319 -0.989 1.00 0.00 C ATOM 293 C ASP A 509 4.944 -6.095 0.120 1.00 0.00 C ATOM 294 O ASP A 509 3.856 -6.671 0.113 1.00 0.00 O ATOM 295 CB ASP A 509 7.157 -7.107 -0.457 1.00 0.00 C ATOM 296 CG ASP A 509 7.902 -7.842 -1.555 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.236 -8.431 -2.432 1.00 0.00 O ATOM 298 OD2 ASP A 509 9.151 -7.828 -1.537 1.00 0.00 O ATOM 0 H ASP A 509 7.375 -4.819 -1.370 1.00 0.00 H new ATOM 0 HA ASP A 509 5.493 -6.898 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.841 -6.425 0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.814 -7.825 0.288 1.00 0.00 H new ATOM 303 N THR A 510 5.305 -5.234 1.063 1.00 0.00 N ATOM 304 CA THR A 510 4.431 -4.901 2.176 1.00 0.00 C ATOM 305 C THR A 510 3.254 -4.066 1.688 1.00 0.00 C ATOM 306 O THR A 510 2.142 -4.167 2.209 1.00 0.00 O ATOM 307 CB THR A 510 5.216 -4.139 3.242 1.00 0.00 C ATOM 308 OG1 THR A 510 6.152 -3.260 2.643 1.00 0.00 O ATOM 309 CG2 THR A 510 5.980 -5.049 4.180 1.00 0.00 C ATOM 0 H THR A 510 6.204 -4.752 1.077 1.00 0.00 H new ATOM 0 HA THR A 510 4.045 -5.822 2.613 1.00 0.00 H new ATOM 0 HB THR A 510 4.470 -3.590 3.816 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.858 -3.039 1.734 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.517 -4.447 4.914 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.282 -5.711 4.694 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.692 -5.645 3.609 1.00 0.00 H new ATOM 317 N LEU A 511 3.512 -3.245 0.675 1.00 0.00 N ATOM 318 CA LEU A 511 2.489 -2.386 0.093 1.00 0.00 C ATOM 319 C LEU A 511 1.475 -3.214 -0.693 1.00 0.00 C ATOM 320 O LEU A 511 0.277 -2.928 -0.678 1.00 0.00 O ATOM 321 CB LEU A 511 3.147 -1.339 -0.814 1.00 0.00 C ATOM 322 CG LEU A 511 2.220 -0.653 -1.821 1.00 0.00 C ATOM 323 CD1 LEU A 511 1.004 -0.069 -1.118 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.971 0.430 -2.580 1.00 0.00 C ATOM 0 H LEU A 511 4.429 -3.157 0.238 1.00 0.00 H new ATOM 0 HA LEU A 511 1.958 -1.875 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.599 -0.573 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.957 -1.819 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 511 1.875 -1.399 -2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.357 0.414 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.454 -0.867 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.328 0.665 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.298 0.908 -3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.344 1.175 -1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.809 -0.016 -3.116 1.00 0.00 H new ATOM 336 N GLN A 512 1.964 -4.241 -1.378 1.00 0.00 N ATOM 337 CA GLN A 512 1.104 -5.113 -2.170 1.00 0.00 C ATOM 338 C GLN A 512 0.043 -5.774 -1.295 1.00 0.00 C ATOM 339 O GLN A 512 -1.108 -5.924 -1.705 1.00 0.00 O ATOM 340 CB GLN A 512 1.941 -6.182 -2.878 1.00 0.00 C ATOM 341 CG GLN A 512 2.271 -5.839 -4.321 1.00 0.00 C ATOM 342 CD GLN A 512 1.595 -6.768 -5.312 1.00 0.00 C ATOM 343 OE1 GLN A 512 1.581 -7.984 -5.129 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.033 -6.195 -6.370 1.00 0.00 N ATOM 0 H GLN A 512 2.953 -4.491 -1.401 1.00 0.00 H new ATOM 0 HA GLN A 512 0.599 -4.502 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.870 -6.329 -2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.402 -7.129 -2.852 1.00 0.00 H new ATOM 0 HG2 GLN A 512 1.966 -4.813 -4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.351 -5.885 -4.464 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.069 -5.182 -6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 512 0.565 -6.768 -7.072 1.00 0.00 H new ATOM 353 N ILE A 513 0.439 -6.169 -0.091 1.00 0.00 N ATOM 354 CA ILE A 513 -0.479 -6.813 0.842 1.00 0.00 C ATOM 355 C ILE A 513 -1.507 -5.823 1.375 1.00 0.00 C ATOM 356 O ILE A 513 -2.667 -6.173 1.589 1.00 0.00 O ATOM 357 CB ILE A 513 0.277 -7.444 2.029 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.413 -8.335 1.524 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.681 -8.241 2.903 1.00 0.00 C ATOM 360 CD1 ILE A 513 0.937 -9.532 0.732 1.00 0.00 C ATOM 0 H ILE A 513 1.389 -6.055 0.263 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.992 -7.600 0.289 1.00 0.00 H new ATOM 0 HB ILE A 513 0.709 -6.645 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 513 2.081 -7.740 0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.997 -8.683 2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.133 -8.680 3.737 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.458 -7.580 3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.139 -9.034 2.312 1.00 0.00 H new ATOM 0 HD11 ILE A 513 1.796 -10.118 0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 513 0.293 -10.150 1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 513 0.378 -9.192 -0.140 1.00 0.00 H new ATOM 372 N HIS A 514 -1.075 -4.583 1.587 1.00 0.00 N ATOM 373 CA HIS A 514 -1.961 -3.543 2.094 1.00 0.00 C ATOM 374 C HIS A 514 -3.068 -3.235 1.093 1.00 0.00 C ATOM 375 O HIS A 514 -4.248 -3.243 1.437 1.00 0.00 O ATOM 376 CB HIS A 514 -1.169 -2.272 2.404 1.00 0.00 C ATOM 377 CG HIS A 514 -2.008 -1.168 2.973 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.387 -1.096 4.294 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.543 -0.077 2.369 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.127 0.011 4.449 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.250 0.666 3.310 1.00 0.00 N ATOM 0 H HIS A 514 -0.118 -4.275 1.415 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.419 -3.909 3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.373 -2.512 3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.690 -1.920 1.490 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.437 0.175 1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.565 0.326 5.384 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.758 1.536 3.152 1.00 0.00 H new ATOM 389 N VAL A 515 -2.679 -2.962 -0.149 1.00 0.00 N ATOM 390 CA VAL A 515 -3.640 -2.650 -1.200 1.00 0.00 C ATOM 391 C VAL A 515 -4.493 -3.867 -1.542 1.00 0.00 C ATOM 392 O VAL A 515 -5.654 -3.734 -1.928 1.00 0.00 O ATOM 393 CB VAL A 515 -2.938 -2.152 -2.477 1.00 0.00 C ATOM 394 CG1 VAL A 515 -3.959 -1.697 -3.508 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.965 -1.030 -2.149 1.00 0.00 C ATOM 0 H VAL A 515 -1.705 -2.951 -0.451 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.281 -1.856 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.372 -2.980 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.443 -1.349 -4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.611 -2.531 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.556 -0.884 -3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.479 -0.691 -3.064 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.507 -0.199 -1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.211 -1.394 -1.451 1.00 0.00 H new ATOM 405 N MET A 516 -3.910 -5.053 -1.397 1.00 0.00 N ATOM 406 CA MET A 516 -4.619 -6.294 -1.691 1.00 0.00 C ATOM 407 C MET A 516 -5.890 -6.405 -0.854 1.00 0.00 C ATOM 408 O MET A 516 -6.891 -6.967 -1.299 1.00 0.00 O ATOM 409 CB MET A 516 -3.713 -7.499 -1.426 1.00 0.00 C ATOM 410 CG MET A 516 -4.360 -8.833 -1.762 1.00 0.00 C ATOM 411 SD MET A 516 -4.869 -9.750 -0.295 1.00 0.00 S ATOM 412 CE MET A 516 -3.277 -10.235 0.369 1.00 0.00 C ATOM 0 H MET A 516 -2.950 -5.181 -1.078 1.00 0.00 H new ATOM 0 HA MET A 516 -4.898 -6.283 -2.745 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.799 -7.391 -2.010 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.422 -7.500 -0.376 1.00 0.00 H new ATOM 0 HG2 MET A 516 -5.229 -8.661 -2.397 1.00 0.00 H new ATOM 0 HG3 MET A 516 -3.659 -9.437 -2.338 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.244 -11.319 0.481 1.00 0.00 H new ATOM 0 HE2 MET A 516 -2.487 -9.916 -0.311 1.00 0.00 H new ATOM 0 HE3 MET A 516 -3.130 -9.765 1.342 1.00 0.00 H new ATOM 422 N ASP A 517 -5.840 -5.864 0.358 1.00 0.00 N ATOM 423 CA ASP A 517 -6.988 -5.899 1.258 1.00 0.00 C ATOM 424 C ASP A 517 -7.591 -4.507 1.433 1.00 0.00 C ATOM 425 O ASP A 517 -8.763 -4.368 1.783 1.00 0.00 O ATOM 426 CB ASP A 517 -6.576 -6.463 2.620 1.00 0.00 C ATOM 427 CG ASP A 517 -7.699 -7.227 3.293 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.847 -8.435 3.011 1.00 0.00 O ATOM 429 OD2 ASP A 517 -8.431 -6.619 4.101 1.00 0.00 O ATOM 0 H ASP A 517 -5.018 -5.396 0.740 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.744 -6.547 0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.717 -7.122 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.257 -5.646 3.267 1.00 0.00 H new ATOM 434 N CYS A 518 -6.785 -3.478 1.187 1.00 0.00 N ATOM 435 CA CYS A 518 -7.242 -2.100 1.319 1.00 0.00 C ATOM 436 C CYS A 518 -7.884 -1.611 0.026 1.00 0.00 C ATOM 437 O CYS A 518 -7.401 -1.903 -1.068 1.00 0.00 O ATOM 438 CB CYS A 518 -6.080 -1.185 1.700 1.00 0.00 C ATOM 439 SG CYS A 518 -6.597 0.415 2.366 1.00 0.00 S ATOM 0 H CYS A 518 -5.812 -3.573 0.895 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.991 -2.071 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.458 -1.691 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -5.458 -1.018 0.821 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.632 0.922 3.075 1.00 0.00 H new