USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 385 CYS SG : rot -114:sc= -1.04! USER MOD Set 1.2: A 388 CYS SG : rot -134:sc= 1.21 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -0.266 K(o=-0.68,f=-1.5) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.583 K(o=-0.68,f=-1.6) USER MOD Single : A 383 TYR OH : rot 180:sc= -0.419 USER MOD Single : A 384 SER OG : rot 180:sc= -0.1 USER MOD Single : A 393 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 395 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 398 MET CE :methyl -124:sc= -0.345 (180deg=-3.4!) USER MOD Single : A 399 SER OG : rot 180:sc= 0 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 180:sc= -0.0451 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.541 1.318 -3.688 1.00 0.00 N ATOM 118 CA TYR A 383 6.640 0.183 -3.536 1.00 0.00 C ATOM 119 C TYR A 383 5.250 0.643 -3.106 1.00 0.00 C ATOM 120 O TYR A 383 5.096 1.323 -2.091 1.00 0.00 O ATOM 121 CB TYR A 383 7.200 -0.807 -2.513 1.00 0.00 C ATOM 122 CG TYR A 383 8.671 -1.105 -2.701 1.00 0.00 C ATOM 123 CD1 TYR A 383 9.121 -1.804 -3.814 1.00 0.00 C ATOM 124 CD2 TYR A 383 9.610 -0.688 -1.766 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.463 -2.079 -3.990 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.954 -0.957 -1.934 1.00 0.00 C ATOM 127 CZ TYR A 383 11.376 -1.653 -3.048 1.00 0.00 C ATOM 128 OH TYR A 383 12.714 -1.925 -3.219 1.00 0.00 O ATOM 0 HA TYR A 383 6.556 -0.312 -4.503 1.00 0.00 H new ATOM 0 HB2 TYR A 383 7.044 -0.408 -1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.638 -1.739 -2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.409 -2.138 -4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 383 9.283 -0.144 -0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.796 -2.625 -4.861 1.00 0.00 H new ATOM 0 HE2 TYR A 383 11.671 -0.624 -1.198 1.00 0.00 H new ATOM 0 HH TYR A 383 13.222 -1.555 -2.467 1.00 0.00 H new ATOM 138 N SER A 384 4.242 0.268 -3.886 1.00 0.00 N ATOM 139 CA SER A 384 2.865 0.644 -3.589 1.00 0.00 C ATOM 140 C SER A 384 1.883 -0.262 -4.327 1.00 0.00 C ATOM 141 O SER A 384 2.275 -1.052 -5.186 1.00 0.00 O ATOM 142 CB SER A 384 2.618 2.104 -3.976 1.00 0.00 C ATOM 143 OG SER A 384 2.637 2.269 -5.383 1.00 0.00 O ATOM 0 H SER A 384 4.353 -0.296 -4.729 1.00 0.00 H new ATOM 0 HA SER A 384 2.706 0.527 -2.517 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.656 2.430 -3.581 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.380 2.738 -3.522 1.00 0.00 H new ATOM 0 HG SER A 384 2.475 3.210 -5.604 1.00 0.00 H new ATOM 149 N CYS A 385 0.605 -0.141 -3.984 1.00 0.00 N ATOM 150 CA CYS A 385 -0.435 -0.948 -4.611 1.00 0.00 C ATOM 151 C CYS A 385 -1.377 -0.075 -5.436 1.00 0.00 C ATOM 152 O CYS A 385 -2.515 0.191 -5.048 1.00 0.00 O ATOM 153 CB CYS A 385 -1.228 -1.711 -3.549 1.00 0.00 C ATOM 154 SG CYS A 385 -2.266 -3.051 -4.216 1.00 0.00 S ATOM 0 H CYS A 385 0.265 0.508 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 385 0.047 -1.663 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.532 -2.132 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.863 -1.008 -3.010 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.520 -2.765 -4.025 1.00 0.00 H new ATOM 159 N PRO A 386 -0.894 0.381 -6.601 1.00 0.00 N ATOM 160 CA PRO A 386 -1.676 1.229 -7.505 1.00 0.00 C ATOM 161 C PRO A 386 -2.822 0.470 -8.165 1.00 0.00 C ATOM 162 O PRO A 386 -3.704 1.069 -8.781 1.00 0.00 O ATOM 163 CB PRO A 386 -0.652 1.668 -8.554 1.00 0.00 C ATOM 164 CG PRO A 386 0.384 0.598 -8.544 1.00 0.00 C ATOM 165 CD PRO A 386 0.454 0.102 -7.126 1.00 0.00 C ATOM 0 HA PRO A 386 -2.150 2.058 -6.979 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.111 1.766 -9.538 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.222 2.638 -8.305 1.00 0.00 H new ATOM 0 HG2 PRO A 386 0.118 -0.209 -9.227 1.00 0.00 H new ATOM 0 HG3 PRO A 386 1.349 0.986 -8.870 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.690 -0.961 -7.083 1.00 0.00 H new ATOM 0 HD3 PRO A 386 1.223 0.622 -6.556 1.00 0.00 H new ATOM 173 N VAL A 387 -2.805 -0.853 -8.032 1.00 0.00 N ATOM 174 CA VAL A 387 -3.844 -1.694 -8.614 1.00 0.00 C ATOM 175 C VAL A 387 -5.204 -1.394 -7.996 1.00 0.00 C ATOM 176 O VAL A 387 -6.212 -1.304 -8.698 1.00 0.00 O ATOM 177 CB VAL A 387 -3.526 -3.189 -8.428 1.00 0.00 C ATOM 178 CG1 VAL A 387 -4.635 -4.048 -9.015 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.184 -3.531 -9.059 1.00 0.00 C ATOM 0 H VAL A 387 -2.083 -1.365 -7.526 1.00 0.00 H new ATOM 0 HA VAL A 387 -3.875 -1.467 -9.680 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.463 -3.399 -7.360 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.393 -5.101 -8.874 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.575 -3.822 -8.512 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -4.733 -3.838 -10.080 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -1.975 -4.592 -8.918 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.215 -3.306 -10.125 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.399 -2.941 -8.586 1.00 0.00 H new ATOM 189 N CYS A 388 -5.227 -1.238 -6.676 1.00 0.00 N ATOM 190 CA CYS A 388 -6.463 -0.948 -5.961 1.00 0.00 C ATOM 191 C CYS A 388 -6.395 0.420 -5.289 1.00 0.00 C ATOM 192 O CYS A 388 -7.419 1.056 -5.046 1.00 0.00 O ATOM 193 CB CYS A 388 -6.737 -2.030 -4.913 1.00 0.00 C ATOM 194 SG CYS A 388 -5.619 -1.973 -3.476 1.00 0.00 S ATOM 0 H CYS A 388 -4.402 -1.308 -6.080 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.278 -0.938 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.765 -1.931 -4.564 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.654 -3.008 -5.386 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.189 -3.171 -3.213 1.00 0.00 H new ATOM 199 N GLY A 389 -5.178 0.867 -4.991 1.00 0.00 N ATOM 200 CA GLY A 389 -4.998 2.157 -4.350 1.00 0.00 C ATOM 201 C GLY A 389 -4.614 2.030 -2.889 1.00 0.00 C ATOM 202 O GLY A 389 -5.441 2.242 -2.002 1.00 0.00 O ATOM 0 H GLY A 389 -4.314 0.359 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.226 2.717 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -5.921 2.732 -4.431 1.00 0.00 H new ATOM 206 N LEU A 390 -3.358 1.681 -2.638 1.00 0.00 N ATOM 207 CA LEU A 390 -2.866 1.524 -1.273 1.00 0.00 C ATOM 208 C LEU A 390 -1.343 1.432 -1.250 1.00 0.00 C ATOM 209 O LEU A 390 -0.768 0.402 -1.602 1.00 0.00 O ATOM 210 CB LEU A 390 -3.473 0.275 -0.632 1.00 0.00 C ATOM 211 CG LEU A 390 -3.446 0.224 0.896 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.609 1.014 1.477 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.482 -1.217 1.383 1.00 0.00 C ATOM 0 H LEU A 390 -2.661 1.501 -3.361 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.167 2.402 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.509 0.190 -0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.945 -0.598 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.517 0.679 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.574 0.966 2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.539 2.054 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.549 0.589 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -3.462 -1.233 2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -4.394 -1.698 1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.616 -1.754 0.996 1.00 0.00 H new ATOM 225 N ARG A 391 -0.697 2.516 -0.832 1.00 0.00 N ATOM 226 CA ARG A 391 0.759 2.557 -0.762 1.00 0.00 C ATOM 227 C ARG A 391 1.271 1.711 0.400 1.00 0.00 C ATOM 228 O ARG A 391 0.523 1.385 1.322 1.00 0.00 O ATOM 229 CB ARG A 391 1.242 4.000 -0.608 1.00 0.00 C ATOM 230 CG ARG A 391 0.965 4.869 -1.824 1.00 0.00 C ATOM 231 CD ARG A 391 1.995 5.979 -1.961 1.00 0.00 C ATOM 232 NE ARG A 391 3.117 5.583 -2.808 1.00 0.00 N ATOM 233 CZ ARG A 391 3.034 5.459 -4.128 1.00 0.00 C ATOM 234 NH1 ARG A 391 1.887 5.699 -4.749 1.00 0.00 N ATOM 235 NH2 ARG A 391 4.099 5.095 -4.830 1.00 0.00 N ATOM 0 H ARG A 391 -1.158 3.377 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 391 1.155 2.145 -1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.760 4.444 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.314 3.996 -0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 391 0.971 4.252 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 391 -0.031 5.304 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.519 6.865 -2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.366 6.254 -0.973 1.00 0.00 H new ATOM 0 HE ARG A 391 4.014 5.391 -2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 391 1.066 5.980 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 391 1.826 5.603 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 391 4.983 4.910 -4.356 1.00 0.00 H new ATOM 0 HH22 ARG A 391 4.034 5.000 -5.843 1.00 0.00 H new ATOM 249 N PHE A 392 2.551 1.357 0.348 1.00 0.00 N ATOM 250 CA PHE A 392 3.164 0.547 1.394 1.00 0.00 C ATOM 251 C PHE A 392 4.599 0.995 1.659 1.00 0.00 C ATOM 252 O PHE A 392 5.138 1.844 0.948 1.00 0.00 O ATOM 253 CB PHE A 392 3.143 -0.931 1.002 1.00 0.00 C ATOM 254 CG PHE A 392 1.799 -1.578 1.174 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.840 -1.490 0.179 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.494 -2.275 2.333 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.398 -2.085 0.334 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.258 -2.872 2.494 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.690 -2.776 1.494 1.00 0.00 C ATOM 0 H PHE A 392 3.184 1.619 -0.408 1.00 0.00 H new ATOM 0 HA PHE A 392 2.586 0.681 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.453 -1.027 -0.039 1.00 0.00 H new ATOM 0 HB3 PHE A 392 3.876 -1.469 1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.062 -0.950 -0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.231 -2.352 3.119 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.136 -2.010 -0.451 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.033 -3.413 3.401 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.657 -3.240 1.619 1.00 0.00 H new ATOM 269 N LYS A 393 5.212 0.418 2.687 1.00 0.00 N ATOM 270 CA LYS A 393 6.584 0.755 3.047 1.00 0.00 C ATOM 271 C LYS A 393 7.528 -0.402 2.738 1.00 0.00 C ATOM 272 O LYS A 393 8.580 -0.212 2.128 1.00 0.00 O ATOM 273 CB LYS A 393 6.670 1.115 4.532 1.00 0.00 C ATOM 274 CG LYS A 393 6.003 2.435 4.878 1.00 0.00 C ATOM 275 CD LYS A 393 6.967 3.601 4.735 1.00 0.00 C ATOM 276 CE LYS A 393 7.924 3.680 5.915 1.00 0.00 C ATOM 277 NZ LYS A 393 9.206 4.341 5.546 1.00 0.00 N ATOM 0 H LYS A 393 4.780 -0.286 3.286 1.00 0.00 H new ATOM 0 HA LYS A 393 6.887 1.617 2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.208 0.320 5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.719 1.159 4.826 1.00 0.00 H new ATOM 0 HG2 LYS A 393 5.143 2.591 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.626 2.396 5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 393 7.535 3.494 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 393 6.405 4.532 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 393 7.452 4.231 6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 393 8.127 2.675 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 9.831 4.375 6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.669 3.801 4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 9.015 5.309 5.216 1.00 0.00 H new ATOM 291 N ARG A 394 7.143 -1.602 3.160 1.00 0.00 N ATOM 292 CA ARG A 394 7.955 -2.790 2.928 1.00 0.00 C ATOM 293 C ARG A 394 7.797 -3.286 1.494 1.00 0.00 C ATOM 294 O ARG A 394 6.749 -3.100 0.874 1.00 0.00 O ATOM 295 CB ARG A 394 7.567 -3.899 3.908 1.00 0.00 C ATOM 296 CG ARG A 394 8.178 -3.733 5.289 1.00 0.00 C ATOM 297 CD ARG A 394 9.599 -4.272 5.339 1.00 0.00 C ATOM 298 NE ARG A 394 10.582 -3.257 4.969 1.00 0.00 N ATOM 299 CZ ARG A 394 10.931 -2.249 5.761 1.00 0.00 C ATOM 300 NH1 ARG A 394 10.381 -2.123 6.961 1.00 0.00 N ATOM 301 NH2 ARG A 394 11.833 -1.365 5.354 1.00 0.00 N ATOM 0 H ARG A 394 6.274 -1.777 3.664 1.00 0.00 H new ATOM 0 HA ARG A 394 8.999 -2.522 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.481 -3.926 4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.876 -4.860 3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.178 -2.678 5.563 1.00 0.00 H new ATOM 0 HG3 ARG A 394 7.564 -4.253 6.024 1.00 0.00 H new ATOM 0 HD2 ARG A 394 9.814 -4.636 6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 394 9.687 -5.125 4.666 1.00 0.00 H new ATOM 0 HE ARG A 394 11.025 -3.326 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 394 9.688 -2.801 7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 394 10.651 -1.348 7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 394 12.259 -1.459 4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 394 12.100 -0.592 5.963 1.00 0.00 H new ATOM 315 N LYS A 395 8.843 -3.916 0.971 1.00 0.00 N ATOM 316 CA LYS A 395 8.822 -4.438 -0.390 1.00 0.00 C ATOM 317 C LYS A 395 8.287 -5.867 -0.415 1.00 0.00 C ATOM 318 O LYS A 395 7.696 -6.301 -1.404 1.00 0.00 O ATOM 319 CB LYS A 395 10.226 -4.397 -0.996 1.00 0.00 C ATOM 320 CG LYS A 395 10.306 -5.003 -2.387 1.00 0.00 C ATOM 321 CD LYS A 395 11.740 -5.075 -2.882 1.00 0.00 C ATOM 322 CE LYS A 395 11.800 -5.340 -4.379 1.00 0.00 C ATOM 323 NZ LYS A 395 11.284 -6.694 -4.723 1.00 0.00 N ATOM 0 H LYS A 395 9.718 -4.078 1.470 1.00 0.00 H new ATOM 0 HA LYS A 395 8.159 -3.809 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.564 -3.362 -1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.913 -4.928 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.874 -6.004 -2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 395 9.711 -4.407 -3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 395 12.251 -4.139 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 395 12.271 -5.865 -2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 395 11.217 -4.584 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.830 -5.245 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 11.341 -6.836 -5.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 11.856 -7.416 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 10.293 -6.776 -4.417 1.00 0.00 H new ATOM 337 N ASP A 396 8.497 -6.592 0.678 1.00 0.00 N ATOM 338 CA ASP A 396 8.034 -7.971 0.782 1.00 0.00 C ATOM 339 C ASP A 396 6.622 -8.028 1.357 1.00 0.00 C ATOM 340 O ASP A 396 5.871 -8.967 1.093 1.00 0.00 O ATOM 341 CB ASP A 396 8.987 -8.787 1.656 1.00 0.00 C ATOM 342 CG ASP A 396 8.734 -10.278 1.553 1.00 0.00 C ATOM 343 OD1 ASP A 396 8.344 -10.740 0.460 1.00 0.00 O ATOM 344 OD2 ASP A 396 8.927 -10.984 2.565 1.00 0.00 O ATOM 0 H ASP A 396 8.985 -6.248 1.505 1.00 0.00 H new ATOM 0 HA ASP A 396 8.017 -8.399 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 396 10.015 -8.575 1.363 1.00 0.00 H new ATOM 0 HB3 ASP A 396 8.880 -8.474 2.695 1.00 0.00 H new ATOM 349 N ARG A 397 6.268 -7.018 2.144 1.00 0.00 N ATOM 350 CA ARG A 397 4.947 -6.954 2.758 1.00 0.00 C ATOM 351 C ARG A 397 3.911 -6.432 1.767 1.00 0.00 C ATOM 352 O ARG A 397 2.749 -6.837 1.797 1.00 0.00 O ATOM 353 CB ARG A 397 4.979 -6.058 3.997 1.00 0.00 C ATOM 354 CG ARG A 397 3.934 -6.420 5.039 1.00 0.00 C ATOM 355 CD ARG A 397 2.628 -5.678 4.800 1.00 0.00 C ATOM 356 NE ARG A 397 2.601 -4.386 5.479 1.00 0.00 N ATOM 357 CZ ARG A 397 2.470 -4.249 6.794 1.00 0.00 C ATOM 358 NH1 ARG A 397 2.356 -5.321 7.567 1.00 0.00 N ATOM 359 NH2 ARG A 397 2.454 -3.039 7.339 1.00 0.00 N ATOM 0 H ARG A 397 6.877 -6.232 2.372 1.00 0.00 H new ATOM 0 HA ARG A 397 4.664 -7.964 3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 397 5.968 -6.116 4.451 1.00 0.00 H new ATOM 0 HB3 ARG A 397 4.830 -5.023 3.690 1.00 0.00 H new ATOM 0 HG2 ARG A 397 3.753 -7.495 5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 397 4.312 -6.182 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 397 2.487 -5.528 3.730 1.00 0.00 H new ATOM 0 HD3 ARG A 397 1.795 -6.288 5.149 1.00 0.00 H new ATOM 0 HE ARG A 397 2.687 -3.542 4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 397 2.369 -6.253 7.152 1.00 0.00 H new ATOM 0 HH12 ARG A 397 2.256 -5.214 8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 397 2.542 -2.212 6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 397 2.353 -2.936 8.349 1.00 0.00 H new ATOM 373 N MET A 398 4.341 -5.531 0.889 1.00 0.00 N ATOM 374 CA MET A 398 3.451 -4.955 -0.112 1.00 0.00 C ATOM 375 C MET A 398 3.050 -5.999 -1.149 1.00 0.00 C ATOM 376 O MET A 398 1.962 -5.934 -1.722 1.00 0.00 O ATOM 377 CB MET A 398 4.124 -3.767 -0.801 1.00 0.00 C ATOM 378 CG MET A 398 5.428 -4.126 -1.495 1.00 0.00 C ATOM 379 SD MET A 398 5.192 -4.577 -3.225 1.00 0.00 S ATOM 380 CE MET A 398 6.860 -4.399 -3.851 1.00 0.00 C ATOM 0 H MET A 398 5.300 -5.185 0.851 1.00 0.00 H new ATOM 0 HA MET A 398 2.551 -4.609 0.396 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.436 -3.345 -1.534 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.317 -2.990 -0.061 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.113 -3.280 -1.434 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.899 -4.956 -0.968 1.00 0.00 H new ATOM 0 HE1 MET A 398 6.861 -3.705 -4.692 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.506 -4.014 -3.062 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.230 -5.370 -4.181 1.00 0.00 H new ATOM 390 N SER A 399 3.936 -6.961 -1.386 1.00 0.00 N ATOM 391 CA SER A 399 3.676 -8.017 -2.358 1.00 0.00 C ATOM 392 C SER A 399 2.536 -8.916 -1.891 1.00 0.00 C ATOM 393 O SER A 399 1.664 -9.290 -2.676 1.00 0.00 O ATOM 394 CB SER A 399 4.939 -8.851 -2.587 1.00 0.00 C ATOM 395 OG SER A 399 4.681 -9.936 -3.460 1.00 0.00 O ATOM 0 H SER A 399 4.840 -7.031 -0.919 1.00 0.00 H new ATOM 0 HA SER A 399 3.384 -7.548 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.724 -8.221 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 399 5.308 -9.227 -1.633 1.00 0.00 H new ATOM 0 HG SER A 399 5.503 -10.453 -3.592 1.00 0.00 H new ATOM 401 N TYR A 400 2.550 -9.260 -0.608 1.00 0.00 N ATOM 402 CA TYR A 400 1.519 -10.117 -0.036 1.00 0.00 C ATOM 403 C TYR A 400 0.130 -9.535 -0.277 1.00 0.00 C ATOM 404 O TYR A 400 -0.862 -10.263 -0.324 1.00 0.00 O ATOM 405 CB TYR A 400 1.754 -10.300 1.465 1.00 0.00 C ATOM 406 CG TYR A 400 0.637 -11.040 2.167 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.255 -12.312 1.758 1.00 0.00 C ATOM 408 CD2 TYR A 400 -0.035 -10.467 3.239 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.765 -12.990 2.396 1.00 0.00 C ATOM 410 CE2 TYR A 400 -1.055 -11.139 3.884 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.417 -12.400 3.459 1.00 0.00 C ATOM 412 OH TYR A 400 -2.433 -13.073 4.098 1.00 0.00 O ATOM 0 H TYR A 400 3.264 -8.958 0.055 1.00 0.00 H new ATOM 0 HA TYR A 400 1.576 -11.088 -0.528 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.688 -10.842 1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 400 1.876 -9.320 1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 400 0.764 -12.778 0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.245 -9.479 3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -1.051 -13.977 2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.566 -10.679 4.717 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.786 -12.519 4.825 1.00 0.00 H new ATOM 422 N HIS A 401 0.066 -8.216 -0.430 1.00 0.00 N ATOM 423 CA HIS A 401 -1.201 -7.534 -0.668 1.00 0.00 C ATOM 424 C HIS A 401 -1.429 -7.317 -2.161 1.00 0.00 C ATOM 425 O HIS A 401 -2.453 -7.726 -2.708 1.00 0.00 O ATOM 426 CB HIS A 401 -1.226 -6.191 0.063 1.00 0.00 C ATOM 427 CG HIS A 401 -2.415 -5.346 -0.278 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.687 -5.615 0.182 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.519 -4.231 -1.038 1.00 0.00 C ATOM 430 CE1 HIS A 401 -4.522 -4.702 -0.282 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.838 -3.850 -1.025 1.00 0.00 N ATOM 0 H HIS A 401 0.877 -7.598 -0.393 1.00 0.00 H new ATOM 0 HA HIS A 401 -2.003 -8.164 -0.283 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -1.215 -6.371 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 401 -0.317 -5.639 -0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.714 -3.733 -1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -5.583 -4.659 -0.087 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -4.227 -3.041 -1.510 1.00 0.00 H new ATOM 439 N VAL A 402 -0.469 -6.671 -2.814 1.00 0.00 N ATOM 440 CA VAL A 402 -0.565 -6.401 -4.244 1.00 0.00 C ATOM 441 C VAL A 402 -0.834 -7.680 -5.028 1.00 0.00 C ATOM 442 O VAL A 402 -1.512 -7.660 -6.056 1.00 0.00 O ATOM 443 CB VAL A 402 0.722 -5.745 -4.779 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.608 -5.487 -6.274 1.00 0.00 C ATOM 445 CG2 VAL A 402 1.013 -4.454 -4.028 1.00 0.00 C ATOM 0 H VAL A 402 0.384 -6.325 -2.376 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.399 -5.712 -4.381 1.00 0.00 H new ATOM 0 HB VAL A 402 1.554 -6.430 -4.615 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.526 -5.023 -6.634 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.450 -6.431 -6.795 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.234 -4.821 -6.465 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.926 -4.004 -4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 402 0.182 -3.761 -4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.141 -4.671 -2.967 1.00 0.00 H new ATOM 455 N ARG A 403 -0.299 -8.793 -4.537 1.00 0.00 N ATOM 456 CA ARG A 403 -0.480 -10.083 -5.192 1.00 0.00 C ATOM 457 C ARG A 403 -1.930 -10.547 -5.085 1.00 0.00 C ATOM 458 O ARG A 403 -2.431 -11.254 -5.959 1.00 0.00 O ATOM 459 CB ARG A 403 0.448 -11.129 -4.573 1.00 0.00 C ATOM 460 CG ARG A 403 1.897 -10.993 -5.012 1.00 0.00 C ATOM 461 CD ARG A 403 2.139 -11.668 -6.353 1.00 0.00 C ATOM 462 NE ARG A 403 3.236 -11.047 -7.089 1.00 0.00 N ATOM 463 CZ ARG A 403 3.771 -11.567 -8.188 1.00 0.00 C ATOM 464 NH1 ARG A 403 3.312 -12.711 -8.676 1.00 0.00 N ATOM 465 NH2 ARG A 403 4.768 -10.942 -8.801 1.00 0.00 N ATOM 0 H ARG A 403 0.264 -8.827 -3.687 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.230 -9.965 -6.246 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.397 -11.050 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.089 -12.123 -4.838 1.00 0.00 H new ATOM 0 HG2 ARG A 403 2.159 -9.937 -5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.549 -11.434 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 403 2.362 -12.723 -6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 403 1.229 -11.622 -6.951 1.00 0.00 H new ATOM 0 HE ARG A 403 3.612 -10.165 -6.740 1.00 0.00 H new ATOM 0 HH11 ARG A 403 2.546 -13.195 -8.207 1.00 0.00 H new ATOM 0 HH12 ARG A 403 3.725 -13.108 -9.520 1.00 0.00 H new ATOM 0 HH21 ARG A 403 5.124 -10.062 -8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 403 5.178 -11.342 -9.645 1.00 0.00 H new ATOM 479 N SER A 404 -2.597 -10.145 -4.009 1.00 0.00 N ATOM 480 CA SER A 404 -3.988 -10.523 -3.785 1.00 0.00 C ATOM 481 C SER A 404 -4.842 -10.196 -5.006 1.00 0.00 C ATOM 482 O SER A 404 -5.835 -10.871 -5.282 1.00 0.00 O ATOM 483 CB SER A 404 -4.542 -9.805 -2.553 1.00 0.00 C ATOM 484 OG SER A 404 -3.624 -9.860 -1.475 1.00 0.00 O ATOM 0 H SER A 404 -2.197 -9.557 -3.278 1.00 0.00 H new ATOM 0 HA SER A 404 -4.024 -11.599 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.756 -8.765 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 404 -5.485 -10.263 -2.255 1.00 0.00 H new ATOM 0 HG SER A 404 -4.001 -9.393 -0.700 1.00 0.00 H new ATOM 490 N HIS A 405 -4.449 -9.156 -5.735 1.00 0.00 N ATOM 491 CA HIS A 405 -5.178 -8.739 -6.927 1.00 0.00 C ATOM 492 C HIS A 405 -4.720 -9.530 -8.148 1.00 0.00 C ATOM 493 O HIS A 405 -4.336 -8.953 -9.166 1.00 0.00 O ATOM 494 CB HIS A 405 -4.983 -7.242 -7.172 1.00 0.00 C ATOM 495 CG HIS A 405 -5.173 -6.405 -5.945 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.413 -6.105 -5.423 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.270 -5.804 -5.135 1.00 0.00 C ATOM 498 CE1 HIS A 405 -6.266 -5.354 -4.346 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.975 -5.158 -4.149 1.00 0.00 N ATOM 0 H HIS A 405 -3.630 -8.587 -5.521 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.237 -8.938 -6.763 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -3.980 -7.074 -7.565 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.685 -6.913 -7.938 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.305 -6.415 -5.808 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.196 -5.828 -5.244 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -7.065 -4.967 -3.732 1.00 0.00 H new