USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 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 100:sc= -1.22 USER MOD Set 1.2: A 501 CYS SG : rot -26:sc= 0.278 USER MOD Set 1.3: A 514 HIS : no HD1:sc= -0.295 K(o=-1.2,f=-4.8) USER MOD Set 1.4: A 518 CYS SG : rot 175:sc= 0.0681 USER MOD Single : A 496 HIS : no HD1:sc= -7.98! C(o=-8!,f=-5.3!) 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= -0.0427 K(o=-0.043,f=-0.86) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N HIS A 496 6.606 3.316 -1.902 1.00 0.00 N ATOM 105 CA HIS A 496 5.282 3.041 -2.450 1.00 0.00 C ATOM 106 C HIS A 496 4.195 3.684 -1.596 1.00 0.00 C ATOM 107 O HIS A 496 4.279 3.692 -0.368 1.00 0.00 O ATOM 108 CB HIS A 496 5.049 1.532 -2.541 1.00 0.00 C ATOM 109 CG HIS A 496 6.099 0.810 -3.326 1.00 0.00 C ATOM 110 ND1 HIS A 496 5.981 0.538 -4.673 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.297 0.304 -2.947 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.057 -0.105 -5.087 1.00 0.00 C ATOM 113 NE2 HIS A 496 7.871 -0.259 -4.060 1.00 0.00 N ATOM 0 HA HIS A 496 5.234 3.471 -3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.011 1.117 -1.534 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.076 1.350 -2.998 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.721 0.337 -1.954 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.240 -0.447 -6.095 1.00 0.00 H new ATOM 0 HE2 HIS A 496 8.780 -0.721 -4.088 1.00 0.00 H new ATOM 122 N SER A 497 3.174 4.220 -2.255 1.00 0.00 N ATOM 123 CA SER A 497 2.067 4.867 -1.559 1.00 0.00 C ATOM 124 C SER A 497 0.729 4.419 -2.135 1.00 0.00 C ATOM 125 O SER A 497 0.548 4.380 -3.352 1.00 0.00 O ATOM 126 CB SER A 497 2.195 6.388 -1.653 1.00 0.00 C ATOM 127 OG SER A 497 3.544 6.777 -1.843 1.00 0.00 O ATOM 0 H SER A 497 3.089 4.219 -3.271 1.00 0.00 H new ATOM 0 HA SER A 497 2.108 4.573 -0.510 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.587 6.756 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.806 6.845 -0.743 1.00 0.00 H new ATOM 0 HG SER A 497 3.598 7.754 -1.902 1.00 0.00 H new ATOM 133 N CYS A 498 -0.207 4.082 -1.254 1.00 0.00 N ATOM 134 CA CYS A 498 -1.530 3.636 -1.675 1.00 0.00 C ATOM 135 C CYS A 498 -2.403 4.825 -2.075 1.00 0.00 C ATOM 136 O CYS A 498 -2.626 5.736 -1.277 1.00 0.00 O ATOM 137 CB CYS A 498 -2.201 2.849 -0.550 1.00 0.00 C ATOM 138 SG CYS A 498 -3.749 2.050 -1.028 1.00 0.00 S ATOM 0 H CYS A 498 -0.074 4.109 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.413 2.988 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.508 2.088 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.395 3.523 0.284 1.00 0.00 H new ATOM 0 HG CYS A 498 -3.530 0.792 -1.274 1.00 0.00 H new ATOM 143 N PRO A 499 -2.910 4.838 -3.323 1.00 0.00 N ATOM 144 CA PRO A 499 -3.754 5.928 -3.820 1.00 0.00 C ATOM 145 C PRO A 499 -5.198 5.830 -3.334 1.00 0.00 C ATOM 146 O PRO A 499 -5.956 6.797 -3.418 1.00 0.00 O ATOM 147 CB PRO A 499 -3.691 5.744 -5.335 1.00 0.00 C ATOM 148 CG PRO A 499 -3.507 4.279 -5.525 1.00 0.00 C ATOM 149 CD PRO A 499 -2.694 3.799 -4.350 1.00 0.00 C ATOM 0 HA PRO A 499 -3.410 6.901 -3.470 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.604 6.095 -5.816 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.865 6.307 -5.769 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.469 3.768 -5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.994 4.070 -6.464 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -3.028 2.820 -4.005 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.639 3.703 -4.606 1.00 0.00 H new ATOM 157 N LYS A 500 -5.579 4.660 -2.830 1.00 0.00 N ATOM 158 CA LYS A 500 -6.936 4.448 -2.338 1.00 0.00 C ATOM 159 C LYS A 500 -7.185 5.234 -1.055 1.00 0.00 C ATOM 160 O LYS A 500 -8.294 5.708 -0.813 1.00 0.00 O ATOM 161 CB LYS A 500 -7.187 2.958 -2.095 1.00 0.00 C ATOM 162 CG LYS A 500 -7.732 2.226 -3.311 1.00 0.00 C ATOM 163 CD LYS A 500 -6.656 1.391 -3.988 1.00 0.00 C ATOM 164 CE LYS A 500 -7.040 1.040 -5.416 1.00 0.00 C ATOM 165 NZ LYS A 500 -5.850 0.951 -6.305 1.00 0.00 N ATOM 0 H LYS A 500 -4.969 3.846 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.628 4.807 -3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.254 2.487 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -7.890 2.846 -1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.558 1.582 -3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -8.134 2.948 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.714 1.940 -3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -6.492 0.476 -3.419 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.572 0.089 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -7.727 1.793 -5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.155 0.710 -7.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -5.356 1.866 -6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -5.206 0.215 -5.951 1.00 0.00 H new ATOM 179 N CYS A 501 -6.149 5.368 -0.235 1.00 0.00 N ATOM 180 CA CYS A 501 -6.261 6.098 1.024 1.00 0.00 C ATOM 181 C CYS A 501 -5.051 7.000 1.241 1.00 0.00 C ATOM 182 O CYS A 501 -5.195 8.179 1.567 1.00 0.00 O ATOM 183 CB CYS A 501 -6.405 5.124 2.196 1.00 0.00 C ATOM 184 SG CYS A 501 -5.307 3.690 2.110 1.00 0.00 S ATOM 0 H CYS A 501 -5.223 4.982 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.152 6.724 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.211 5.660 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.437 4.775 2.239 1.00 0.00 H new ATOM 0 HG CYS A 501 -5.003 3.450 0.869 1.00 0.00 H new ATOM 189 N GLY A 502 -3.859 6.442 1.058 1.00 0.00 N ATOM 190 CA GLY A 502 -2.643 7.213 1.239 1.00 0.00 C ATOM 191 C GLY A 502 -1.754 6.650 2.331 1.00 0.00 C ATOM 192 O GLY A 502 -1.118 7.401 3.071 1.00 0.00 O ATOM 0 H GLY A 502 -3.713 5.469 0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.089 7.237 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -2.903 8.243 1.482 1.00 0.00 H new ATOM 196 N GLU A 503 -1.710 5.325 2.430 1.00 0.00 N ATOM 197 CA GLU A 503 -0.892 4.662 3.439 1.00 0.00 C ATOM 198 C GLU A 503 0.569 4.607 3.002 1.00 0.00 C ATOM 199 O GLU A 503 0.873 4.273 1.858 1.00 0.00 O ATOM 200 CB GLU A 503 -1.414 3.248 3.701 1.00 0.00 C ATOM 201 CG GLU A 503 -2.326 3.153 4.913 1.00 0.00 C ATOM 202 CD GLU A 503 -2.121 1.873 5.699 1.00 0.00 C ATOM 203 OE1 GLU A 503 -0.952 1.483 5.904 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.128 1.261 6.111 1.00 0.00 O ATOM 0 H GLU A 503 -2.231 4.690 1.825 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.955 5.240 4.361 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -1.955 2.900 2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.567 2.577 3.840 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -2.147 4.008 5.565 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.364 3.212 4.587 1.00 0.00 H new ATOM 211 N VAL A 504 1.469 4.939 3.922 1.00 0.00 N ATOM 212 CA VAL A 504 2.897 4.928 3.632 1.00 0.00 C ATOM 213 C VAL A 504 3.431 3.501 3.569 1.00 0.00 C ATOM 214 O VAL A 504 3.497 2.806 4.582 1.00 0.00 O ATOM 215 CB VAL A 504 3.693 5.714 4.690 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.147 5.858 4.268 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.061 7.078 4.928 1.00 0.00 C ATOM 0 H VAL A 504 1.234 5.219 4.874 1.00 0.00 H new ATOM 0 HA VAL A 504 3.027 5.408 2.662 1.00 0.00 H new ATOM 0 HB VAL A 504 3.665 5.157 5.627 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.693 6.416 5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.592 4.870 4.154 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.199 6.391 3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.637 7.620 5.679 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.056 7.644 3.997 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.037 6.948 5.280 1.00 0.00 H new ATOM 227 N LEU A 505 3.808 3.071 2.369 1.00 0.00 N ATOM 228 CA LEU A 505 4.334 1.726 2.168 1.00 0.00 C ATOM 229 C LEU A 505 5.830 1.767 1.856 1.00 0.00 C ATOM 230 O LEU A 505 6.234 2.224 0.787 1.00 0.00 O ATOM 231 CB LEU A 505 3.577 1.034 1.034 1.00 0.00 C ATOM 232 CG LEU A 505 2.053 1.100 1.153 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.404 1.065 -0.222 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.539 -0.039 2.020 1.00 0.00 C ATOM 0 H LEU A 505 3.759 3.635 1.521 1.00 0.00 H new ATOM 0 HA LEU A 505 4.194 1.160 3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.874 1.486 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 505 3.881 -0.012 0.997 1.00 0.00 H new ATOM 0 HG LEU A 505 1.785 2.043 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.320 1.113 -0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 505 1.748 1.917 -0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.677 0.140 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.453 0.022 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.819 -0.992 1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.976 0.036 3.016 1.00 0.00 H new ATOM 246 N PRO A 506 6.679 1.299 2.792 1.00 0.00 N ATOM 247 CA PRO A 506 8.135 1.298 2.611 1.00 0.00 C ATOM 248 C PRO A 506 8.586 0.497 1.392 1.00 0.00 C ATOM 249 O PRO A 506 9.582 0.840 0.754 1.00 0.00 O ATOM 250 CB PRO A 506 8.668 0.655 3.898 1.00 0.00 C ATOM 251 CG PRO A 506 7.501 -0.051 4.497 1.00 0.00 C ATOM 252 CD PRO A 506 6.293 0.748 4.102 1.00 0.00 C ATOM 0 HA PRO A 506 8.509 2.307 2.436 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.480 -0.040 3.684 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.064 1.408 4.579 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.431 -1.074 4.127 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.594 -0.109 5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.401 0.125 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 506 6.075 1.535 4.824 1.00 0.00 H new ATOM 260 N ASP A 507 7.865 -0.574 1.073 1.00 0.00 N ATOM 261 CA ASP A 507 8.225 -1.409 -0.070 1.00 0.00 C ATOM 262 C ASP A 507 6.992 -1.918 -0.811 1.00 0.00 C ATOM 263 O ASP A 507 5.858 -1.618 -0.438 1.00 0.00 O ATOM 264 CB ASP A 507 9.079 -2.593 0.390 1.00 0.00 C ATOM 265 CG ASP A 507 8.490 -3.295 1.599 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.532 -2.711 2.702 1.00 0.00 O ATOM 267 OD2 ASP A 507 7.990 -4.428 1.442 1.00 0.00 O ATOM 0 H ASP A 507 7.037 -0.882 1.583 1.00 0.00 H new ATOM 0 HA ASP A 507 8.799 -0.790 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.178 -3.306 -0.428 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.083 -2.242 0.630 1.00 0.00 H new ATOM 272 N ILE A 508 7.231 -2.691 -1.867 1.00 0.00 N ATOM 273 CA ILE A 508 6.155 -3.254 -2.674 1.00 0.00 C ATOM 274 C ILE A 508 5.480 -4.411 -1.949 1.00 0.00 C ATOM 275 O ILE A 508 4.264 -4.582 -2.021 1.00 0.00 O ATOM 276 CB ILE A 508 6.687 -3.738 -4.043 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.645 -3.496 -5.137 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.086 -5.210 -3.996 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.179 -2.707 -6.314 1.00 0.00 C ATOM 0 H ILE A 508 8.167 -2.942 -2.184 1.00 0.00 H new ATOM 0 HA ILE A 508 5.421 -2.465 -2.840 1.00 0.00 H new ATOM 0 HB ILE A 508 7.581 -3.160 -4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.273 -4.457 -5.492 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.796 -2.964 -4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.456 -5.518 -4.974 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.869 -5.351 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.219 -5.814 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.387 -2.573 -7.051 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.525 -1.732 -5.971 1.00 0.00 H new ATOM 0 HD13 ILE A 508 7.009 -3.248 -6.768 1.00 0.00 H new ATOM 291 N ASP A 509 6.284 -5.199 -1.248 1.00 0.00 N ATOM 292 CA ASP A 509 5.772 -6.345 -0.503 1.00 0.00 C ATOM 293 C ASP A 509 4.716 -5.894 0.500 1.00 0.00 C ATOM 294 O ASP A 509 3.636 -6.480 0.586 1.00 0.00 O ATOM 295 CB ASP A 509 6.912 -7.063 0.221 1.00 0.00 C ATOM 296 CG ASP A 509 7.424 -8.262 -0.555 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.598 -8.968 -1.170 1.00 0.00 O ATOM 298 OD2 ASP A 509 8.651 -8.493 -0.548 1.00 0.00 O ATOM 0 H ASP A 509 7.293 -5.067 -1.179 1.00 0.00 H new ATOM 0 HA ASP A 509 5.314 -7.039 -1.208 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.731 -6.364 0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.568 -7.389 1.203 1.00 0.00 H new ATOM 303 N THR A 510 5.028 -4.839 1.243 1.00 0.00 N ATOM 304 CA THR A 510 4.098 -4.297 2.224 1.00 0.00 C ATOM 305 C THR A 510 2.926 -3.624 1.513 1.00 0.00 C ATOM 306 O THR A 510 1.797 -3.630 2.003 1.00 0.00 O ATOM 307 CB THR A 510 4.815 -3.304 3.149 1.00 0.00 C ATOM 308 OG1 THR A 510 4.172 -3.240 4.409 1.00 0.00 O ATOM 309 CG2 THR A 510 4.888 -1.893 2.601 1.00 0.00 C ATOM 0 H THR A 510 5.917 -4.343 1.184 1.00 0.00 H new ATOM 0 HA THR A 510 3.712 -5.113 2.836 1.00 0.00 H new ATOM 0 HB THR A 510 5.832 -3.687 3.236 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.644 -2.603 4.985 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.409 -1.253 3.313 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.428 -1.898 1.654 1.00 0.00 H new ATOM 0 HG23 THR A 510 3.879 -1.512 2.441 1.00 0.00 H new ATOM 317 N LEU A 511 3.214 -3.049 0.349 1.00 0.00 N ATOM 318 CA LEU A 511 2.206 -2.369 -0.452 1.00 0.00 C ATOM 319 C LEU A 511 1.231 -3.377 -1.058 1.00 0.00 C ATOM 320 O LEU A 511 0.028 -3.125 -1.138 1.00 0.00 O ATOM 321 CB LEU A 511 2.893 -1.540 -1.549 1.00 0.00 C ATOM 322 CG LEU A 511 2.154 -1.447 -2.887 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.852 -0.677 -2.731 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.039 -0.793 -3.937 1.00 0.00 C ATOM 0 H LEU A 511 4.147 -3.042 -0.062 1.00 0.00 H new ATOM 0 HA LEU A 511 1.634 -1.698 0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.045 -0.529 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.880 -1.964 -1.731 1.00 0.00 H new ATOM 0 HG LEU A 511 1.914 -2.458 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.344 -0.623 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.212 -1.187 -2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.066 0.331 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.499 -0.734 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.310 0.211 -3.611 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.943 -1.387 -4.072 1.00 0.00 H new ATOM 336 N GLN A 512 1.759 -4.519 -1.481 1.00 0.00 N ATOM 337 CA GLN A 512 0.940 -5.568 -2.078 1.00 0.00 C ATOM 338 C GLN A 512 -0.079 -6.099 -1.075 1.00 0.00 C ATOM 339 O GLN A 512 -1.265 -6.214 -1.382 1.00 0.00 O ATOM 340 CB GLN A 512 1.826 -6.709 -2.582 1.00 0.00 C ATOM 341 CG GLN A 512 2.018 -6.710 -4.090 1.00 0.00 C ATOM 342 CD GLN A 512 0.875 -7.385 -4.823 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.339 -8.394 -4.365 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.496 -6.829 -5.967 1.00 0.00 N ATOM 0 H GLN A 512 2.752 -4.743 -1.422 1.00 0.00 H new ATOM 0 HA GLN A 512 0.399 -5.139 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.801 -6.641 -2.100 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.387 -7.660 -2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.113 -5.682 -4.441 1.00 0.00 H new ATOM 0 HG3 GLN A 512 2.951 -7.218 -4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.969 -5.992 -6.309 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.268 -7.238 -6.504 1.00 0.00 H new ATOM 353 N ILE A 513 0.394 -6.419 0.125 1.00 0.00 N ATOM 354 CA ILE A 513 -0.476 -6.936 1.175 1.00 0.00 C ATOM 355 C ILE A 513 -1.535 -5.909 1.561 1.00 0.00 C ATOM 356 O ILE A 513 -2.654 -6.266 1.930 1.00 0.00 O ATOM 357 CB ILE A 513 0.328 -7.329 2.429 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.488 -8.253 2.053 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.578 -8.000 3.452 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.760 -7.970 2.824 1.00 0.00 C ATOM 0 H ILE A 513 1.374 -6.330 0.394 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.964 -7.825 0.776 1.00 0.00 H new ATOM 0 HB ILE A 513 0.740 -6.423 2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.190 -9.287 2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.690 -8.154 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.005 -8.272 4.332 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.372 -7.312 3.741 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.017 -8.898 3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.540 -8.662 2.506 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.082 -6.947 2.631 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.575 -8.097 3.891 1.00 0.00 H new ATOM 372 N HIS A 514 -1.174 -4.634 1.475 1.00 0.00 N ATOM 373 CA HIS A 514 -2.094 -3.555 1.816 1.00 0.00 C ATOM 374 C HIS A 514 -3.206 -3.440 0.777 1.00 0.00 C ATOM 375 O HIS A 514 -4.389 -3.495 1.112 1.00 0.00 O ATOM 376 CB HIS A 514 -1.337 -2.228 1.924 1.00 0.00 C ATOM 377 CG HIS A 514 -2.227 -1.044 2.150 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.831 -0.755 3.354 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.616 -0.067 1.293 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.554 0.362 3.194 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.456 0.821 1.961 1.00 0.00 N ATOM 0 H HIS A 514 -0.251 -4.322 1.172 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.547 -3.786 2.780 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.620 -2.294 2.743 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.764 -2.071 1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.321 0.010 0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.141 0.826 3.973 1.00 0.00 H new ATOM 0 HE2 HIS A 514 -3.903 1.654 1.577 1.00 0.00 H new ATOM 389 N VAL A 515 -2.817 -3.280 -0.484 1.00 0.00 N ATOM 390 CA VAL A 515 -3.784 -3.157 -1.570 1.00 0.00 C ATOM 391 C VAL A 515 -4.676 -4.391 -1.650 1.00 0.00 C ATOM 392 O VAL A 515 -5.839 -4.303 -2.046 1.00 0.00 O ATOM 393 CB VAL A 515 -3.082 -2.949 -2.928 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.104 -2.784 -4.044 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.152 -1.746 -2.871 1.00 0.00 C ATOM 0 H VAL A 515 -1.842 -3.233 -0.779 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.398 -2.283 -1.353 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.485 -3.835 -3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.587 -2.639 -4.992 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.726 -3.677 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.732 -1.918 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.666 -1.616 -3.838 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.728 -0.852 -2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.395 -1.907 -2.103 1.00 0.00 H new ATOM 405 N MET A 516 -4.127 -5.539 -1.270 1.00 0.00 N ATOM 406 CA MET A 516 -4.874 -6.790 -1.298 1.00 0.00 C ATOM 407 C MET A 516 -5.967 -6.797 -0.233 1.00 0.00 C ATOM 408 O MET A 516 -6.991 -7.462 -0.386 1.00 0.00 O ATOM 409 CB MET A 516 -3.932 -7.976 -1.085 1.00 0.00 C ATOM 410 CG MET A 516 -4.527 -9.310 -1.509 1.00 0.00 C ATOM 411 SD MET A 516 -3.316 -10.396 -2.288 1.00 0.00 S ATOM 412 CE MET A 516 -4.305 -11.129 -3.589 1.00 0.00 C ATOM 0 H MET A 516 -3.166 -5.629 -0.939 1.00 0.00 H new ATOM 0 HA MET A 516 -5.345 -6.880 -2.277 1.00 0.00 H new ATOM 0 HB2 MET A 516 -3.012 -7.804 -1.644 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.659 -8.028 -0.031 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.948 -9.809 -0.636 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.349 -9.133 -2.202 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.694 -11.827 -4.161 1.00 0.00 H new ATOM 0 HE2 MET A 516 -5.148 -11.661 -3.149 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.676 -10.345 -4.250 1.00 0.00 H new ATOM 422 N ASP A 517 -5.742 -6.053 0.846 1.00 0.00 N ATOM 423 CA ASP A 517 -6.709 -5.975 1.935 1.00 0.00 C ATOM 424 C ASP A 517 -7.216 -4.547 2.122 1.00 0.00 C ATOM 425 O ASP A 517 -7.699 -4.188 3.197 1.00 0.00 O ATOM 426 CB ASP A 517 -6.081 -6.479 3.237 1.00 0.00 C ATOM 427 CG ASP A 517 -7.034 -7.339 4.044 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.824 -6.772 4.828 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.990 -8.578 3.892 1.00 0.00 O ATOM 0 H ASP A 517 -4.899 -5.496 0.989 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.558 -6.608 1.676 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.184 -7.054 3.006 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.767 -5.627 3.839 1.00 0.00 H new ATOM 434 N CYS A 518 -7.109 -3.737 1.074 1.00 0.00 N ATOM 435 CA CYS A 518 -7.562 -2.352 1.131 1.00 0.00 C ATOM 436 C CYS A 518 -8.943 -2.205 0.501 1.00 0.00 C ATOM 437 O CYS A 518 -9.358 -3.035 -0.308 1.00 0.00 O ATOM 438 CB CYS A 518 -6.565 -1.434 0.421 1.00 0.00 C ATOM 439 SG CYS A 518 -6.857 0.328 0.702 1.00 0.00 S ATOM 0 H CYS A 518 -6.713 -4.015 0.176 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.627 -2.062 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.557 -1.682 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.604 -1.632 -0.650 1.00 0.00 H new ATOM 0 HG CYS A 518 -5.900 1.019 0.157 1.00 0.00 H new