USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 459 CYS SG : rot 90:sc= 0.305 USER MOD Set 1.2: A 462 CYS SG : rot -47:sc= 0.595 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.0349 K(o=0.94,f=-4.1!) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 180:sc=-0.00797 (180deg=-0.00797) USER MOD Single : A 460 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.39) USER MOD Single : A 464 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00791) USER MOD Single : A 469 ASN : amide:sc= 0.303 X(o=0.3,f=-0.0053) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= -0.364 K(o=-0.36,f=-2.9!) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.314 -4.997 -3.065 1.00 0.00 N ATOM 125 CA PRO A 456 -12.625 -3.761 -2.681 1.00 0.00 C ATOM 126 C PRO A 456 -11.110 -3.928 -2.648 1.00 0.00 C ATOM 127 O PRO A 456 -10.598 -4.944 -2.178 1.00 0.00 O ATOM 128 CB PRO A 456 -13.163 -3.478 -1.276 1.00 0.00 C ATOM 129 CG PRO A 456 -13.573 -4.811 -0.751 1.00 0.00 C ATOM 130 CD PRO A 456 -14.055 -5.593 -1.941 1.00 0.00 C ATOM 0 HA PRO A 456 -12.806 -2.955 -3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.401 -3.021 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.006 -2.788 -1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.736 -5.314 -0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.361 -4.711 -0.004 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.840 -6.656 -1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.133 -5.498 -2.075 1.00 0.00 H new ATOM 138 N TYR A 457 -10.398 -2.925 -3.149 1.00 0.00 N ATOM 139 CA TYR A 457 -8.941 -2.962 -3.179 1.00 0.00 C ATOM 140 C TYR A 457 -8.360 -2.654 -1.802 1.00 0.00 C ATOM 141 O TYR A 457 -8.891 -1.825 -1.062 1.00 0.00 O ATOM 142 CB TYR A 457 -8.405 -1.963 -4.206 1.00 0.00 C ATOM 143 CG TYR A 457 -8.746 -2.322 -5.635 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.047 -2.211 -6.108 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.766 -2.773 -6.511 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.363 -2.539 -7.412 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.073 -3.102 -7.817 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.373 -2.983 -8.263 1.00 0.00 C ATOM 149 OH TYR A 457 -9.682 -3.311 -9.563 1.00 0.00 O ATOM 0 H TYR A 457 -10.806 -2.076 -3.540 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.634 -3.968 -3.466 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.807 -0.975 -3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.322 -1.897 -4.105 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.825 -1.862 -5.445 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.747 -2.868 -6.165 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.380 -2.448 -7.763 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.299 -3.450 -8.485 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.871 -3.604 -10.028 1.00 0.00 H new ATOM 159 N LYS A 458 -7.265 -3.326 -1.465 1.00 0.00 N ATOM 160 CA LYS A 458 -6.608 -3.125 -0.179 1.00 0.00 C ATOM 161 C LYS A 458 -5.157 -2.693 -0.371 1.00 0.00 C ATOM 162 O LYS A 458 -4.359 -3.413 -0.972 1.00 0.00 O ATOM 163 CB LYS A 458 -6.663 -4.409 0.652 1.00 0.00 C ATOM 164 CG LYS A 458 -6.035 -4.271 2.027 1.00 0.00 C ATOM 165 CD LYS A 458 -5.545 -5.610 2.554 1.00 0.00 C ATOM 166 CE LYS A 458 -4.327 -5.445 3.449 1.00 0.00 C ATOM 167 NZ LYS A 458 -3.058 -5.478 2.670 1.00 0.00 N ATOM 0 H LYS A 458 -6.813 -4.016 -2.065 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.138 -2.334 0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.703 -4.714 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.155 -5.206 0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.201 -3.571 1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.764 -3.851 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.345 -6.097 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.297 -6.263 1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.398 -4.500 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.315 -6.238 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -2.251 -5.362 3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -2.978 -6.389 2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -3.058 -4.705 1.974 1.00 0.00 H new ATOM 181 N CYS A 459 -4.822 -1.515 0.145 1.00 0.00 N ATOM 182 CA CYS A 459 -3.468 -0.988 0.032 1.00 0.00 C ATOM 183 C CYS A 459 -2.472 -1.886 0.761 1.00 0.00 C ATOM 184 O CYS A 459 -2.568 -2.082 1.973 1.00 0.00 O ATOM 185 CB CYS A 459 -3.402 0.432 0.600 1.00 0.00 C ATOM 186 SG CYS A 459 -1.913 1.360 0.110 1.00 0.00 S ATOM 0 H CYS A 459 -5.470 -0.907 0.646 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.202 -0.963 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.284 0.983 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.442 0.379 1.688 1.00 0.00 H new ATOM 0 HG CYS A 459 -2.146 2.002 -0.996 1.00 0.00 H new ATOM 191 N HIS A 460 -1.516 -2.428 0.014 1.00 0.00 N ATOM 192 CA HIS A 460 -0.501 -3.304 0.588 1.00 0.00 C ATOM 193 C HIS A 460 0.636 -2.491 1.199 1.00 0.00 C ATOM 194 O HIS A 460 1.592 -3.050 1.736 1.00 0.00 O ATOM 195 CB HIS A 460 0.049 -4.251 -0.479 1.00 0.00 C ATOM 196 CG HIS A 460 0.616 -5.519 0.080 1.00 0.00 C ATOM 197 ND1 HIS A 460 0.044 -6.199 1.135 1.00 0.00 N ATOM 198 CD2 HIS A 460 1.710 -6.232 -0.276 1.00 0.00 C ATOM 199 CE1 HIS A 460 0.762 -7.274 1.404 1.00 0.00 C ATOM 200 NE2 HIS A 460 1.779 -7.318 0.562 1.00 0.00 N ATOM 0 H HIS A 460 -1.423 -2.276 -0.990 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.969 -3.892 1.378 1.00 0.00 H new ATOM 0 HB2 HIS A 460 -0.748 -4.497 -1.180 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.824 -3.735 -1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 460 2.400 -5.992 -1.071 1.00 0.00 H new ATOM 0 HE1 HIS A 460 0.553 -7.995 2.181 1.00 0.00 H new ATOM 0 HE2 HIS A 460 2.498 -8.041 0.538 1.00 0.00 H new ATOM 208 N GLU A 461 0.525 -1.169 1.112 1.00 0.00 N ATOM 209 CA GLU A 461 1.546 -0.280 1.655 1.00 0.00 C ATOM 210 C GLU A 461 1.275 0.025 3.125 1.00 0.00 C ATOM 211 O GLU A 461 2.190 0.029 3.949 1.00 0.00 O ATOM 212 CB GLU A 461 1.598 1.022 0.853 1.00 0.00 C ATOM 213 CG GLU A 461 2.978 1.656 0.812 1.00 0.00 C ATOM 214 CD GLU A 461 4.038 0.713 0.277 1.00 0.00 C ATOM 215 OE1 GLU A 461 4.228 0.671 -0.956 1.00 0.00 O ATOM 216 OE2 GLU A 461 4.677 0.016 1.093 1.00 0.00 O ATOM 0 H GLU A 461 -0.261 -0.690 0.671 1.00 0.00 H new ATOM 0 HA GLU A 461 2.509 -0.784 1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 461 1.268 0.824 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 461 0.893 1.733 1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.945 2.550 0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.256 1.977 1.816 1.00 0.00 H new ATOM 223 N CYS A 462 0.011 0.282 3.447 1.00 0.00 N ATOM 224 CA CYS A 462 -0.382 0.590 4.817 1.00 0.00 C ATOM 225 C CYS A 462 -1.443 -0.390 5.311 1.00 0.00 C ATOM 226 O CYS A 462 -1.455 -0.771 6.481 1.00 0.00 O ATOM 227 CB CYS A 462 -0.912 2.022 4.908 1.00 0.00 C ATOM 228 SG CYS A 462 -2.265 2.389 3.744 1.00 0.00 S ATOM 0 H CYS A 462 -0.758 0.283 2.777 1.00 0.00 H new ATOM 0 HA CYS A 462 0.499 0.495 5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.261 2.205 5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.091 2.715 4.724 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.947 1.959 2.559 1.00 0.00 H new ATOM 233 N GLY A 463 -2.334 -0.793 4.410 1.00 0.00 N ATOM 234 CA GLY A 463 -3.386 -1.724 4.772 1.00 0.00 C ATOM 235 C GLY A 463 -4.759 -1.082 4.757 1.00 0.00 C ATOM 236 O GLY A 463 -5.689 -1.571 5.398 1.00 0.00 O ATOM 0 H GLY A 463 -2.346 -0.491 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.375 -2.567 4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.186 -2.124 5.766 1.00 0.00 H new ATOM 240 N LYS A 464 -4.887 0.019 4.024 1.00 0.00 N ATOM 241 CA LYS A 464 -6.156 0.730 3.927 1.00 0.00 C ATOM 242 C LYS A 464 -7.004 0.178 2.785 1.00 0.00 C ATOM 243 O LYS A 464 -6.545 0.085 1.647 1.00 0.00 O ATOM 244 CB LYS A 464 -5.910 2.226 3.717 1.00 0.00 C ATOM 245 CG LYS A 464 -5.734 3.002 5.011 1.00 0.00 C ATOM 246 CD LYS A 464 -5.700 4.500 4.763 1.00 0.00 C ATOM 247 CE LYS A 464 -6.021 5.282 6.028 1.00 0.00 C ATOM 248 NZ LYS A 464 -7.481 5.291 6.319 1.00 0.00 N ATOM 0 H LYS A 464 -4.127 0.438 3.488 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.698 0.584 4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.020 2.356 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.747 2.649 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.550 2.764 5.693 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.810 2.692 5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -4.714 4.787 4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.417 4.757 3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.485 4.845 6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -5.666 6.307 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -7.664 5.876 7.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -7.995 5.684 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -7.806 4.319 6.496 1.00 0.00 H new ATOM 262 N VAL A 465 -8.244 -0.186 3.098 1.00 0.00 N ATOM 263 CA VAL A 465 -9.157 -0.726 2.097 1.00 0.00 C ATOM 264 C VAL A 465 -9.977 0.382 1.446 1.00 0.00 C ATOM 265 O VAL A 465 -10.285 1.393 2.077 1.00 0.00 O ATOM 266 CB VAL A 465 -10.114 -1.764 2.713 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.943 -2.435 1.629 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.335 -2.796 3.515 1.00 0.00 C ATOM 0 H VAL A 465 -8.639 -0.117 4.036 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.544 -1.213 1.339 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.794 -1.248 3.391 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.613 -3.165 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.530 -1.683 1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.281 -2.939 0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.027 -3.522 3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.630 -3.309 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.790 -2.298 4.317 1.00 0.00 H new ATOM 278 N PHE A 466 -10.328 0.185 0.180 1.00 0.00 N ATOM 279 CA PHE A 466 -11.113 1.168 -0.558 1.00 0.00 C ATOM 280 C PHE A 466 -12.211 0.488 -1.370 1.00 0.00 C ATOM 281 O PHE A 466 -12.013 -0.599 -1.914 1.00 0.00 O ATOM 282 CB PHE A 466 -10.208 1.983 -1.484 1.00 0.00 C ATOM 283 CG PHE A 466 -9.250 2.878 -0.751 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.662 4.113 -0.276 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.939 2.485 -0.538 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.784 4.940 0.399 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.057 3.307 0.137 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.479 4.537 0.605 1.00 0.00 C ATOM 0 H PHE A 466 -10.081 -0.647 -0.357 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.581 1.838 0.163 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.642 1.301 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.829 2.590 -2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.681 4.433 -0.435 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.603 1.526 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.118 5.900 0.765 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.038 2.988 0.299 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.790 5.182 1.131 1.00 0.00 H new ATOM 298 N ARG A 467 -13.369 1.136 -1.448 1.00 0.00 N ATOM 299 CA ARG A 467 -14.499 0.594 -2.192 1.00 0.00 C ATOM 300 C ARG A 467 -14.114 0.320 -3.642 1.00 0.00 C ATOM 301 O ARG A 467 -14.115 -0.828 -4.089 1.00 0.00 O ATOM 302 CB ARG A 467 -15.682 1.563 -2.141 1.00 0.00 C ATOM 303 CG ARG A 467 -16.984 0.961 -2.643 1.00 0.00 C ATOM 304 CD ARG A 467 -18.190 1.729 -2.123 1.00 0.00 C ATOM 305 NE ARG A 467 -18.214 3.105 -2.611 1.00 0.00 N ATOM 306 CZ ARG A 467 -18.945 4.068 -2.059 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.707 3.805 -1.006 1.00 0.00 N ATOM 308 NH2 ARG A 467 -18.914 5.296 -2.561 1.00 0.00 N ATOM 0 H ARG A 467 -13.549 2.037 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.790 -0.348 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.820 1.901 -1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.445 2.444 -2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.991 0.965 -3.733 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -17.050 -0.080 -2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -19.104 1.220 -2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.176 1.731 -1.033 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.638 3.340 -3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -19.733 2.862 -0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -20.267 4.546 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -18.329 5.501 -3.371 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -19.475 6.035 -2.137 1.00 0.00 H new ATOM 322 N ARG A 468 -13.787 1.380 -4.373 1.00 0.00 N ATOM 323 CA ARG A 468 -13.401 1.254 -5.773 1.00 0.00 C ATOM 324 C ARG A 468 -11.890 1.388 -5.936 1.00 0.00 C ATOM 325 O ARG A 468 -11.160 1.523 -4.955 1.00 0.00 O ATOM 326 CB ARG A 468 -14.111 2.314 -6.617 1.00 0.00 C ATOM 327 CG ARG A 468 -15.627 2.255 -6.520 1.00 0.00 C ATOM 328 CD ARG A 468 -16.218 1.341 -7.582 1.00 0.00 C ATOM 329 NE ARG A 468 -16.136 -0.066 -7.201 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.762 -1.041 -7.850 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.513 -0.763 -8.906 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.638 -2.298 -7.442 1.00 0.00 N ATOM 0 H ARG A 468 -13.782 2.336 -4.019 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.699 0.264 -6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.774 3.302 -6.303 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.817 2.193 -7.660 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.916 1.900 -5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -16.039 3.258 -6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.260 1.610 -7.752 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.692 1.493 -8.524 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.567 -0.314 -6.392 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.611 0.202 -9.222 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.993 -1.514 -9.403 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -16.061 -2.516 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -17.119 -3.046 -7.941 1.00 0.00 H new ATOM 346 N ASN A 469 -11.428 1.349 -7.181 1.00 0.00 N ATOM 347 CA ASN A 469 -10.003 1.465 -7.472 1.00 0.00 C ATOM 348 C ASN A 469 -9.585 2.929 -7.566 1.00 0.00 C ATOM 349 O ASN A 469 -8.460 3.287 -7.217 1.00 0.00 O ATOM 350 CB ASN A 469 -9.668 0.742 -8.778 1.00 0.00 C ATOM 351 CG ASN A 469 -8.209 0.894 -9.165 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.858 1.742 -9.984 1.00 0.00 O ATOM 353 ND2 ASN A 469 -7.352 0.069 -8.574 1.00 0.00 N ATOM 0 H ASN A 469 -12.019 1.238 -8.005 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.451 1.000 -6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.905 -0.317 -8.675 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.296 1.133 -9.578 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.357 0.124 -8.794 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.688 -0.619 -7.900 1.00 0.00 H new ATOM 360 N SER A 470 -10.498 3.771 -8.038 1.00 0.00 N ATOM 361 CA SER A 470 -10.223 5.196 -8.181 1.00 0.00 C ATOM 362 C SER A 470 -9.749 5.792 -6.860 1.00 0.00 C ATOM 363 O SER A 470 -8.821 6.602 -6.828 1.00 0.00 O ATOM 364 CB SER A 470 -11.474 5.932 -8.666 1.00 0.00 C ATOM 365 OG SER A 470 -12.058 5.269 -9.774 1.00 0.00 O ATOM 0 H SER A 470 -11.435 3.491 -8.328 1.00 0.00 H new ATOM 0 HA SER A 470 -9.430 5.316 -8.919 1.00 0.00 H new ATOM 0 HB2 SER A 470 -12.199 5.998 -7.854 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.214 6.953 -8.945 1.00 0.00 H new ATOM 0 HG SER A 470 -12.856 5.758 -10.064 1.00 0.00 H new ATOM 371 N HIS A 471 -10.392 5.387 -5.770 1.00 0.00 N ATOM 372 CA HIS A 471 -10.037 5.880 -4.444 1.00 0.00 C ATOM 373 C HIS A 471 -8.625 5.446 -4.063 1.00 0.00 C ATOM 374 O HIS A 471 -7.871 6.209 -3.457 1.00 0.00 O ATOM 375 CB HIS A 471 -11.036 5.375 -3.403 1.00 0.00 C ATOM 376 CG HIS A 471 -12.465 5.645 -3.763 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.327 4.666 -4.208 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.181 6.794 -3.741 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.512 5.200 -4.445 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.450 6.491 -4.169 1.00 0.00 N ATOM 0 H HIS A 471 -11.162 4.718 -5.779 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.070 6.969 -4.469 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -10.900 4.302 -3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.817 5.844 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.821 7.767 -3.442 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.383 4.672 -4.803 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.220 7.154 -4.259 1.00 0.00 H new ATOM 388 N LEU A 472 -8.272 4.217 -4.422 1.00 0.00 N ATOM 389 CA LEU A 472 -6.950 3.680 -4.118 1.00 0.00 C ATOM 390 C LEU A 472 -5.882 4.341 -4.983 1.00 0.00 C ATOM 391 O LEU A 472 -4.779 4.626 -4.516 1.00 0.00 O ATOM 392 CB LEU A 472 -6.931 2.165 -4.333 1.00 0.00 C ATOM 393 CG LEU A 472 -5.597 1.467 -4.066 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.425 1.194 -2.580 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.505 0.173 -4.862 1.00 0.00 C ATOM 0 H LEU A 472 -8.883 3.573 -4.924 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.729 3.895 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.688 1.717 -3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.226 1.960 -5.362 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.792 2.127 -4.388 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.470 0.697 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.447 2.136 -2.032 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.235 0.553 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.549 -0.311 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.318 -0.492 -4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.582 0.394 -5.926 1.00 0.00 H new ATOM 407 N ALA A 473 -6.217 4.584 -6.246 1.00 0.00 N ATOM 408 CA ALA A 473 -5.289 5.216 -7.175 1.00 0.00 C ATOM 409 C ALA A 473 -4.752 6.526 -6.609 1.00 0.00 C ATOM 410 O ALA A 473 -3.545 6.769 -6.616 1.00 0.00 O ATOM 411 CB ALA A 473 -5.965 5.456 -8.516 1.00 0.00 C ATOM 0 H ALA A 473 -7.125 4.352 -6.649 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.446 4.541 -7.322 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.260 5.929 -9.200 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.293 4.504 -8.934 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.828 6.108 -8.377 1.00 0.00 H new ATOM 417 N ARG A 474 -5.656 7.369 -6.119 1.00 0.00 N ATOM 418 CA ARG A 474 -5.273 8.655 -5.551 1.00 0.00 C ATOM 419 C ARG A 474 -4.599 8.471 -4.194 1.00 0.00 C ATOM 420 O ARG A 474 -3.796 9.303 -3.771 1.00 0.00 O ATOM 421 CB ARG A 474 -6.499 9.558 -5.405 1.00 0.00 C ATOM 422 CG ARG A 474 -7.332 9.664 -6.672 1.00 0.00 C ATOM 423 CD ARG A 474 -8.069 10.992 -6.745 1.00 0.00 C ATOM 424 NE ARG A 474 -9.380 10.926 -6.105 1.00 0.00 N ATOM 425 CZ ARG A 474 -10.210 11.960 -6.021 1.00 0.00 C ATOM 426 NH1 ARG A 474 -9.867 13.133 -6.534 1.00 0.00 N ATOM 427 NH2 ARG A 474 -11.387 11.821 -5.424 1.00 0.00 N ATOM 0 H ARG A 474 -6.659 7.184 -6.104 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.562 9.126 -6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.126 9.177 -4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.172 10.555 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.686 9.557 -7.543 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.051 8.845 -6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -7.470 11.766 -6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -8.189 11.283 -7.789 1.00 0.00 H new ATOM 0 HE ARG A 474 -9.675 10.037 -5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -8.964 13.244 -6.995 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -10.506 13.925 -6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -11.655 10.920 -5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -12.023 12.616 -5.360 1.00 0.00 H new ATOM 441 N HIS A 475 -4.932 7.377 -3.517 1.00 0.00 N ATOM 442 CA HIS A 475 -4.358 7.084 -2.209 1.00 0.00 C ATOM 443 C HIS A 475 -2.874 6.754 -2.327 1.00 0.00 C ATOM 444 O HIS A 475 -2.075 7.131 -1.471 1.00 0.00 O ATOM 445 CB HIS A 475 -5.101 5.919 -1.553 1.00 0.00 C ATOM 446 CG HIS A 475 -4.462 5.439 -0.286 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.477 6.164 0.887 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.788 4.298 -0.012 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.838 5.491 1.827 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.411 4.354 1.307 1.00 0.00 N ATOM 0 H HIS A 475 -5.596 6.679 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.465 7.972 -1.586 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.125 6.226 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.156 5.090 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.584 3.493 -0.703 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.690 5.815 2.847 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.886 3.635 1.805 1.00 0.00 H new ATOM 458 N GLN A 476 -2.513 6.047 -3.394 1.00 0.00 N ATOM 459 CA GLN A 476 -1.124 5.666 -3.623 1.00 0.00 C ATOM 460 C GLN A 476 -0.218 6.893 -3.641 1.00 0.00 C ATOM 461 O GLN A 476 0.974 6.801 -3.347 1.00 0.00 O ATOM 462 CB GLN A 476 -0.994 4.902 -4.942 1.00 0.00 C ATOM 463 CG GLN A 476 -1.457 3.456 -4.855 1.00 0.00 C ATOM 464 CD GLN A 476 -0.983 2.621 -6.028 1.00 0.00 C ATOM 465 OE1 GLN A 476 -0.098 1.776 -5.885 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.570 2.852 -7.196 1.00 0.00 N ATOM 0 H GLN A 476 -3.162 5.727 -4.112 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.811 5.019 -2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.575 5.415 -5.709 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.047 4.923 -5.263 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.089 3.016 -3.928 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.546 3.429 -4.811 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.299 3.562 -7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.292 2.320 -8.021 1.00 0.00 H new ATOM 475 N LEU A 477 -0.791 8.040 -3.988 1.00 0.00 N ATOM 476 CA LEU A 477 -0.036 9.286 -4.045 1.00 0.00 C ATOM 477 C LEU A 477 0.689 9.544 -2.727 1.00 0.00 C ATOM 478 O LEU A 477 1.857 9.932 -2.716 1.00 0.00 O ATOM 479 CB LEU A 477 -0.967 10.456 -4.365 1.00 0.00 C ATOM 480 CG LEU A 477 -1.745 10.355 -5.678 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.571 11.611 -5.907 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.795 10.120 -6.844 1.00 0.00 C ATOM 0 H LEU A 477 -1.776 8.133 -4.234 1.00 0.00 H new ATOM 0 HA LEU A 477 0.708 9.195 -4.837 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.682 10.559 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.374 11.371 -4.386 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.424 9.505 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.118 11.521 -6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.277 11.737 -5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.911 12.477 -5.953 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.366 10.051 -7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.091 10.949 -6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.247 9.191 -6.685 1.00 0.00 H new ATOM 494 N ILE A 478 -0.012 9.325 -1.620 1.00 0.00 N ATOM 495 CA ILE A 478 0.566 9.530 -0.298 1.00 0.00 C ATOM 496 C ILE A 478 1.818 8.682 -0.107 1.00 0.00 C ATOM 497 O ILE A 478 2.686 9.009 0.704 1.00 0.00 O ATOM 498 CB ILE A 478 -0.443 9.194 0.816 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.014 9.840 2.135 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.573 7.687 0.975 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.053 9.726 3.229 1.00 0.00 C ATOM 0 H ILE A 478 -0.981 9.006 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 478 0.832 10.585 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.417 9.596 0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.912 9.375 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.204 10.894 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.289 7.465 1.766 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.920 7.251 0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.397 7.264 1.235 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.682 10.205 4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.973 10.216 2.910 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.254 8.674 3.432 1.00 0.00 H new