USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=11 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 -115:sc= -2.64! USER MOD Set 1.2: A 388 CYS SG : rot -133:sc= 1.02 USER MOD Set 1.3: A 401 HIS : no HD1:sc= -0.943 K(o=-2.9,f=-2.2) USER MOD Set 1.4: A 405 HIS : no HE2:sc= -0.35 K(o=-2.9,f=-3.9) USER MOD Set 2.1: A 383 TYR OH : rot 150:sc= -0.0485 USER MOD Set 2.2: A 395 LYS NZ :NH3+ -111:sc= 0.669 (180deg=0) USER MOD Single : A 384 SER OG : rot 180:sc= -0.394 USER MOD Single : A 393 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.101) USER MOD Single : A 398 MET CE :methyl -137:sc= -1.31 (180deg=-6.59!) USER MOD Single : A 399 SER OG : rot 180:sc= -0.266 USER MOD Single : A 400 TYR OH : rot 180:sc= 0 USER MOD Single : A 404 SER OG : rot 85:sc= 0.459 USER MOD ----------------------------------------------------------------- ATOM 117 N TYR A 383 7.530 1.054 -3.811 1.00 0.00 N ATOM 118 CA TYR A 383 6.489 0.039 -3.698 1.00 0.00 C ATOM 119 C TYR A 383 5.119 0.683 -3.508 1.00 0.00 C ATOM 120 O TYR A 383 4.903 1.440 -2.562 1.00 0.00 O ATOM 121 CB TYR A 383 6.790 -0.902 -2.530 1.00 0.00 C ATOM 122 CG TYR A 383 8.227 -1.369 -2.483 1.00 0.00 C ATOM 123 CD1 TYR A 383 8.819 -1.973 -3.585 1.00 0.00 C ATOM 124 CD2 TYR A 383 8.993 -1.205 -1.335 1.00 0.00 C ATOM 125 CE1 TYR A 383 10.132 -2.401 -3.546 1.00 0.00 C ATOM 126 CE2 TYR A 383 10.307 -1.629 -1.287 1.00 0.00 C ATOM 127 CZ TYR A 383 10.872 -2.227 -2.395 1.00 0.00 C ATOM 128 OH TYR A 383 12.180 -2.652 -2.352 1.00 0.00 O ATOM 0 HA TYR A 383 6.475 -0.536 -4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 383 6.551 -0.395 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 383 6.136 -1.772 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 383 8.243 -2.110 -4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 383 8.554 -0.738 -0.466 1.00 0.00 H new ATOM 0 HE1 TYR A 383 10.577 -2.869 -4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 383 10.889 -1.493 -0.387 1.00 0.00 H new ATOM 0 HH TYR A 383 12.689 -2.081 -1.740 1.00 0.00 H new ATOM 138 N SER A 384 4.197 0.375 -4.414 1.00 0.00 N ATOM 139 CA SER A 384 2.848 0.925 -4.349 1.00 0.00 C ATOM 140 C SER A 384 1.828 -0.075 -4.884 1.00 0.00 C ATOM 141 O SER A 384 2.163 -0.963 -5.668 1.00 0.00 O ATOM 142 CB SER A 384 2.767 2.228 -5.146 1.00 0.00 C ATOM 143 OG SER A 384 2.721 1.973 -6.539 1.00 0.00 O ATOM 0 H SER A 384 4.359 -0.252 -5.202 1.00 0.00 H new ATOM 0 HA SER A 384 2.616 1.131 -3.304 1.00 0.00 H new ATOM 0 HB2 SER A 384 1.880 2.787 -4.846 1.00 0.00 H new ATOM 0 HB3 SER A 384 3.630 2.853 -4.916 1.00 0.00 H new ATOM 0 HG SER A 384 2.668 2.822 -7.025 1.00 0.00 H new ATOM 149 N CYS A 385 0.579 0.076 -4.453 1.00 0.00 N ATOM 150 CA CYS A 385 -0.492 -0.813 -4.886 1.00 0.00 C ATOM 151 C CYS A 385 -1.546 -0.047 -5.680 1.00 0.00 C ATOM 152 O CYS A 385 -2.645 0.229 -5.197 1.00 0.00 O ATOM 153 CB CYS A 385 -1.141 -1.491 -3.678 1.00 0.00 C ATOM 154 SG CYS A 385 -2.215 -2.899 -4.103 1.00 0.00 S ATOM 0 H CYS A 385 0.285 0.806 -3.804 1.00 0.00 H new ATOM 0 HA CYS A 385 -0.058 -1.576 -5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 385 -0.357 -1.836 -3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 385 -1.728 -0.752 -3.132 1.00 0.00 H new ATOM 0 HG CYS A 385 -3.444 -2.620 -3.783 1.00 0.00 H new ATOM 159 N PRO A 386 -1.206 0.305 -6.929 1.00 0.00 N ATOM 160 CA PRO A 386 -2.109 1.043 -7.817 1.00 0.00 C ATOM 161 C PRO A 386 -3.293 0.197 -8.273 1.00 0.00 C ATOM 162 O PRO A 386 -4.243 0.709 -8.866 1.00 0.00 O ATOM 163 CB PRO A 386 -1.219 1.404 -9.009 1.00 0.00 C ATOM 164 CG PRO A 386 -0.152 0.364 -9.012 1.00 0.00 C ATOM 165 CD PRO A 386 0.086 0.010 -7.570 1.00 0.00 C ATOM 0 HA PRO A 386 -2.551 1.907 -7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 386 -1.783 1.395 -9.942 1.00 0.00 H new ATOM 0 HB3 PRO A 386 -0.798 2.403 -8.901 1.00 0.00 H new ATOM 0 HG2 PRO A 386 -0.462 -0.511 -9.583 1.00 0.00 H new ATOM 0 HG3 PRO A 386 0.759 0.741 -9.477 1.00 0.00 H new ATOM 0 HD2 PRO A 386 0.362 -1.038 -7.454 1.00 0.00 H new ATOM 0 HD3 PRO A 386 0.893 0.602 -7.139 1.00 0.00 H new ATOM 173 N VAL A 387 -3.230 -1.101 -7.993 1.00 0.00 N ATOM 174 CA VAL A 387 -4.297 -2.018 -8.374 1.00 0.00 C ATOM 175 C VAL A 387 -5.592 -1.689 -7.639 1.00 0.00 C ATOM 176 O VAL A 387 -6.671 -1.679 -8.233 1.00 0.00 O ATOM 177 CB VAL A 387 -3.911 -3.480 -8.082 1.00 0.00 C ATOM 178 CG1 VAL A 387 -5.044 -4.419 -8.470 1.00 0.00 C ATOM 179 CG2 VAL A 387 -2.629 -3.848 -8.813 1.00 0.00 C ATOM 0 H VAL A 387 -2.451 -1.541 -7.503 1.00 0.00 H new ATOM 0 HA VAL A 387 -4.450 -1.898 -9.446 1.00 0.00 H new ATOM 0 HB VAL A 387 -3.735 -3.585 -7.011 1.00 0.00 H new ATOM 0 HG11 VAL A 387 -4.753 -5.448 -8.257 1.00 0.00 H new ATOM 0 HG12 VAL A 387 -5.937 -4.168 -7.897 1.00 0.00 H new ATOM 0 HG13 VAL A 387 -5.255 -4.315 -9.534 1.00 0.00 H new ATOM 0 HG21 VAL A 387 -2.371 -4.884 -8.595 1.00 0.00 H new ATOM 0 HG22 VAL A 387 -2.775 -3.728 -9.886 1.00 0.00 H new ATOM 0 HG23 VAL A 387 -1.821 -3.196 -8.482 1.00 0.00 H new ATOM 189 N CYS A 388 -5.478 -1.420 -6.343 1.00 0.00 N ATOM 190 CA CYS A 388 -6.639 -1.091 -5.525 1.00 0.00 C ATOM 191 C CYS A 388 -6.536 0.332 -4.982 1.00 0.00 C ATOM 192 O CYS A 388 -7.545 0.969 -4.685 1.00 0.00 O ATOM 193 CB CYS A 388 -6.771 -2.082 -4.366 1.00 0.00 C ATOM 194 SG CYS A 388 -5.509 -1.880 -3.068 1.00 0.00 S ATOM 0 H CYS A 388 -4.593 -1.423 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 388 -7.526 -1.158 -6.155 1.00 0.00 H new ATOM 0 HB2 CYS A 388 -7.759 -1.971 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 388 -6.712 -3.096 -4.761 1.00 0.00 H new ATOM 0 HG CYS A 388 -5.018 -3.042 -2.756 1.00 0.00 H new ATOM 199 N GLY A 389 -5.307 0.824 -4.856 1.00 0.00 N ATOM 200 CA GLY A 389 -5.094 2.167 -4.350 1.00 0.00 C ATOM 201 C GLY A 389 -4.620 2.176 -2.910 1.00 0.00 C ATOM 202 O GLY A 389 -5.403 2.425 -1.992 1.00 0.00 O ATOM 0 H GLY A 389 -4.455 0.316 -5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 389 -4.359 2.675 -4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 389 -6.023 2.732 -4.427 1.00 0.00 H new ATOM 206 N LEU A 390 -3.336 1.900 -2.710 1.00 0.00 N ATOM 207 CA LEU A 390 -2.759 1.876 -1.370 1.00 0.00 C ATOM 208 C LEU A 390 -1.236 1.814 -1.435 1.00 0.00 C ATOM 209 O LEU A 390 -0.669 1.032 -2.198 1.00 0.00 O ATOM 210 CB LEU A 390 -3.296 0.679 -0.584 1.00 0.00 C ATOM 211 CG LEU A 390 -3.176 0.767 0.938 1.00 0.00 C ATOM 212 CD1 LEU A 390 -4.367 1.509 1.526 1.00 0.00 C ATOM 213 CD2 LEU A 390 -3.060 -0.623 1.546 1.00 0.00 C ATOM 0 H LEU A 390 -2.675 1.690 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 390 -3.046 2.796 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 390 -4.347 0.545 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 390 -2.770 -0.215 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 390 -2.271 1.324 1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 390 -4.264 1.562 2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 390 -4.406 2.518 1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 390 -5.286 0.980 1.274 1.00 0.00 H new ATOM 0 HD21 LEU A 390 -2.975 -0.540 2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 390 -3.946 -1.205 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 390 -2.175 -1.121 1.150 1.00 0.00 H new ATOM 225 N ARG A 391 -0.581 2.641 -0.627 1.00 0.00 N ATOM 226 CA ARG A 391 0.876 2.680 -0.592 1.00 0.00 C ATOM 227 C ARG A 391 1.418 1.759 0.497 1.00 0.00 C ATOM 228 O ARG A 391 0.686 1.345 1.396 1.00 0.00 O ATOM 229 CB ARG A 391 1.364 4.110 -0.354 1.00 0.00 C ATOM 230 CG ARG A 391 1.165 5.028 -1.550 1.00 0.00 C ATOM 231 CD ARG A 391 1.818 6.383 -1.326 1.00 0.00 C ATOM 232 NE ARG A 391 2.079 7.079 -2.584 1.00 0.00 N ATOM 233 CZ ARG A 391 1.138 7.696 -3.291 1.00 0.00 C ATOM 234 NH1 ARG A 391 -0.117 7.704 -2.866 1.00 0.00 N ATOM 235 NH2 ARG A 391 1.454 8.307 -4.425 1.00 0.00 N ATOM 0 H ARG A 391 -1.036 3.293 0.012 1.00 0.00 H new ATOM 0 HA ARG A 391 1.247 2.333 -1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 391 0.837 4.527 0.505 1.00 0.00 H new ATOM 0 HB3 ARG A 391 2.423 4.086 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 391 1.586 4.563 -2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 391 0.099 5.162 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 391 1.172 6.998 -0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 391 2.754 6.249 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 391 3.035 7.092 -2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 391 -0.363 7.236 -1.994 1.00 0.00 H new ATOM 0 HH12 ARG A 391 -0.837 8.178 -3.411 1.00 0.00 H new ATOM 0 HH21 ARG A 391 2.419 8.303 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 391 0.732 8.781 -4.968 1.00 0.00 H new ATOM 249 N PHE A 392 2.706 1.441 0.410 1.00 0.00 N ATOM 250 CA PHE A 392 3.346 0.568 1.386 1.00 0.00 C ATOM 251 C PHE A 392 4.798 0.979 1.615 1.00 0.00 C ATOM 252 O PHE A 392 5.342 1.810 0.887 1.00 0.00 O ATOM 253 CB PHE A 392 3.284 -0.887 0.919 1.00 0.00 C ATOM 254 CG PHE A 392 1.964 -1.550 1.193 1.00 0.00 C ATOM 255 CD1 PHE A 392 0.892 -1.369 0.334 1.00 0.00 C ATOM 256 CD2 PHE A 392 1.795 -2.353 2.309 1.00 0.00 C ATOM 257 CE1 PHE A 392 -0.324 -1.976 0.585 1.00 0.00 C ATOM 258 CE2 PHE A 392 0.582 -2.963 2.565 1.00 0.00 C ATOM 259 CZ PHE A 392 -0.479 -2.775 1.700 1.00 0.00 C ATOM 0 H PHE A 392 3.327 1.775 -0.327 1.00 0.00 H new ATOM 0 HA PHE A 392 2.807 0.663 2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 392 3.485 -0.925 -0.152 1.00 0.00 H new ATOM 0 HB3 PHE A 392 4.075 -1.452 1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 392 1.008 -0.747 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 392 2.622 -2.504 2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 392 -1.153 -1.825 -0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 392 0.463 -3.586 3.440 1.00 0.00 H new ATOM 0 HZ PHE A 392 -1.428 -3.252 1.896 1.00 0.00 H new ATOM 269 N LYS A 393 5.420 0.392 2.631 1.00 0.00 N ATOM 270 CA LYS A 393 6.808 0.694 2.957 1.00 0.00 C ATOM 271 C LYS A 393 7.688 -0.540 2.789 1.00 0.00 C ATOM 272 O LYS A 393 8.822 -0.446 2.320 1.00 0.00 O ATOM 273 CB LYS A 393 6.914 1.218 4.391 1.00 0.00 C ATOM 274 CG LYS A 393 6.581 2.694 4.526 1.00 0.00 C ATOM 275 CD LYS A 393 6.390 3.092 5.980 1.00 0.00 C ATOM 276 CE LYS A 393 7.685 2.962 6.768 1.00 0.00 C ATOM 277 NZ LYS A 393 8.691 3.978 6.351 1.00 0.00 N ATOM 0 H LYS A 393 4.984 -0.297 3.244 1.00 0.00 H new ATOM 0 HA LYS A 393 7.157 1.463 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 393 6.243 0.643 5.029 1.00 0.00 H new ATOM 0 HB3 LYS A 393 7.926 1.048 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 393 7.381 3.290 4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 393 5.673 2.916 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 393 6.032 4.120 6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 393 5.623 2.464 6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 393 7.476 3.073 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 393 8.097 1.963 6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 393 9.497 3.958 7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 393 9.023 3.763 5.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 393 8.256 4.923 6.364 1.00 0.00 H new ATOM 291 N ARG A 394 7.158 -1.696 3.174 1.00 0.00 N ATOM 292 CA ARG A 394 7.896 -2.949 3.066 1.00 0.00 C ATOM 293 C ARG A 394 7.755 -3.543 1.667 1.00 0.00 C ATOM 294 O ARG A 394 6.762 -3.309 0.978 1.00 0.00 O ATOM 295 CB ARG A 394 7.398 -3.951 4.109 1.00 0.00 C ATOM 296 CG ARG A 394 7.969 -3.717 5.498 1.00 0.00 C ATOM 297 CD ARG A 394 7.131 -2.722 6.285 1.00 0.00 C ATOM 298 NE ARG A 394 6.068 -3.379 7.042 1.00 0.00 N ATOM 299 CZ ARG A 394 4.996 -2.746 7.504 1.00 0.00 C ATOM 300 NH1 ARG A 394 4.844 -1.447 7.288 1.00 0.00 N ATOM 301 NH2 ARG A 394 4.072 -3.413 8.185 1.00 0.00 N ATOM 0 H ARG A 394 6.220 -1.791 3.564 1.00 0.00 H new ATOM 0 HA ARG A 394 8.950 -2.738 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 394 6.310 -3.900 4.159 1.00 0.00 H new ATOM 0 HB3 ARG A 394 7.656 -4.959 3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 394 8.015 -4.663 6.038 1.00 0.00 H new ATOM 0 HG3 ARG A 394 8.991 -3.348 5.415 1.00 0.00 H new ATOM 0 HD2 ARG A 394 7.774 -2.168 6.969 1.00 0.00 H new ATOM 0 HD3 ARG A 394 6.693 -1.996 5.600 1.00 0.00 H new ATOM 0 HE ARG A 394 6.154 -4.379 7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 394 5.552 -0.931 6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 394 4.019 -0.964 7.644 1.00 0.00 H new ATOM 0 HH21 ARG A 394 4.185 -4.413 8.354 1.00 0.00 H new ATOM 0 HH22 ARG A 394 3.249 -2.926 8.539 1.00 0.00 H new ATOM 315 N LYS A 395 8.756 -4.312 1.254 1.00 0.00 N ATOM 316 CA LYS A 395 8.746 -4.941 -0.062 1.00 0.00 C ATOM 317 C LYS A 395 8.072 -6.309 -0.006 1.00 0.00 C ATOM 318 O LYS A 395 7.454 -6.747 -0.976 1.00 0.00 O ATOM 319 CB LYS A 395 10.174 -5.086 -0.592 1.00 0.00 C ATOM 320 CG LYS A 395 10.246 -5.666 -1.994 1.00 0.00 C ATOM 321 CD LYS A 395 11.519 -6.471 -2.200 1.00 0.00 C ATOM 322 CE LYS A 395 12.665 -5.589 -2.673 1.00 0.00 C ATOM 323 NZ LYS A 395 13.440 -5.028 -1.532 1.00 0.00 N ATOM 0 H LYS A 395 9.585 -4.515 1.812 1.00 0.00 H new ATOM 0 HA LYS A 395 8.177 -4.302 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 395 10.656 -4.108 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 395 10.741 -5.724 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 395 9.379 -6.303 -2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 395 10.202 -4.859 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 395 11.796 -6.961 -1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 395 11.339 -7.259 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 395 13.330 -6.169 -3.313 1.00 0.00 H new ATOM 0 HE3 LYS A 395 12.270 -4.774 -3.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 395 13.279 -4.002 -1.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 395 13.130 -5.478 -0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 395 14.453 -5.212 -1.677 1.00 0.00 H new ATOM 337 N ASP A 396 8.193 -6.976 1.136 1.00 0.00 N ATOM 338 CA ASP A 396 7.593 -8.293 1.320 1.00 0.00 C ATOM 339 C ASP A 396 6.121 -8.171 1.700 1.00 0.00 C ATOM 340 O ASP A 396 5.324 -9.071 1.432 1.00 0.00 O ATOM 341 CB ASP A 396 8.348 -9.075 2.396 1.00 0.00 C ATOM 342 CG ASP A 396 9.622 -9.704 1.868 1.00 0.00 C ATOM 343 OD1 ASP A 396 10.179 -9.179 0.881 1.00 0.00 O ATOM 344 OD2 ASP A 396 10.064 -10.721 2.442 1.00 0.00 O ATOM 0 H ASP A 396 8.701 -6.627 1.949 1.00 0.00 H new ATOM 0 HA ASP A 396 7.662 -8.832 0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 396 8.591 -8.407 3.223 1.00 0.00 H new ATOM 0 HB3 ASP A 396 7.700 -9.855 2.796 1.00 0.00 H new ATOM 349 N ARG A 397 5.768 -7.054 2.327 1.00 0.00 N ATOM 350 CA ARG A 397 4.392 -6.816 2.746 1.00 0.00 C ATOM 351 C ARG A 397 3.546 -6.316 1.578 1.00 0.00 C ATOM 352 O ARG A 397 2.395 -6.719 1.415 1.00 0.00 O ATOM 353 CB ARG A 397 4.353 -5.799 3.889 1.00 0.00 C ATOM 354 CG ARG A 397 5.223 -6.183 5.074 1.00 0.00 C ATOM 355 CD ARG A 397 4.536 -7.211 5.960 1.00 0.00 C ATOM 356 NE ARG A 397 5.239 -7.400 7.226 1.00 0.00 N ATOM 357 CZ ARG A 397 4.757 -8.118 8.234 1.00 0.00 C ATOM 358 NH1 ARG A 397 3.577 -8.713 8.124 1.00 0.00 N ATOM 359 NH2 ARG A 397 5.456 -8.243 9.355 1.00 0.00 N ATOM 0 H ARG A 397 6.415 -6.300 2.556 1.00 0.00 H new ATOM 0 HA ARG A 397 3.977 -7.761 3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 397 4.675 -4.828 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 397 3.323 -5.684 4.227 1.00 0.00 H new ATOM 0 HG2 ARG A 397 6.171 -6.585 4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 397 5.455 -5.294 5.660 1.00 0.00 H new ATOM 0 HD2 ARG A 397 3.512 -6.893 6.158 1.00 0.00 H new ATOM 0 HD3 ARG A 397 4.477 -8.163 5.432 1.00 0.00 H new ATOM 0 HE ARG A 397 6.150 -6.956 7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 397 3.037 -8.620 7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 397 3.209 -9.264 8.900 1.00 0.00 H new ATOM 0 HH21 ARG A 397 6.364 -7.787 9.443 1.00 0.00 H new ATOM 0 HH22 ARG A 397 5.085 -8.795 10.129 1.00 0.00 H new ATOM 373 N MET A 398 4.126 -5.435 0.769 1.00 0.00 N ATOM 374 CA MET A 398 3.426 -4.881 -0.384 1.00 0.00 C ATOM 375 C MET A 398 3.172 -5.957 -1.435 1.00 0.00 C ATOM 376 O MET A 398 2.176 -5.912 -2.157 1.00 0.00 O ATOM 377 CB MET A 398 4.233 -3.735 -0.996 1.00 0.00 C ATOM 378 CG MET A 398 5.589 -4.165 -1.532 1.00 0.00 C ATOM 379 SD MET A 398 5.548 -4.558 -3.291 1.00 0.00 S ATOM 380 CE MET A 398 7.286 -4.841 -3.615 1.00 0.00 C ATOM 0 H MET A 398 5.078 -5.090 0.891 1.00 0.00 H new ATOM 0 HA MET A 398 2.465 -4.497 -0.043 1.00 0.00 H new ATOM 0 HB2 MET A 398 3.657 -3.288 -1.806 1.00 0.00 H new ATOM 0 HB3 MET A 398 4.378 -2.961 -0.243 1.00 0.00 H new ATOM 0 HG2 MET A 398 6.313 -3.369 -1.358 1.00 0.00 H new ATOM 0 HG3 MET A 398 5.935 -5.037 -0.977 1.00 0.00 H new ATOM 0 HE1 MET A 398 7.563 -4.364 -4.555 1.00 0.00 H new ATOM 0 HE2 MET A 398 7.881 -4.419 -2.805 1.00 0.00 H new ATOM 0 HE3 MET A 398 7.474 -5.913 -3.683 1.00 0.00 H new ATOM 390 N SER A 399 4.081 -6.924 -1.516 1.00 0.00 N ATOM 391 CA SER A 399 3.957 -8.010 -2.482 1.00 0.00 C ATOM 392 C SER A 399 2.780 -8.916 -2.134 1.00 0.00 C ATOM 393 O SER A 399 1.878 -9.120 -2.947 1.00 0.00 O ATOM 394 CB SER A 399 5.249 -8.829 -2.529 1.00 0.00 C ATOM 395 OG SER A 399 5.570 -9.349 -1.250 1.00 0.00 O ATOM 0 H SER A 399 4.911 -6.978 -0.925 1.00 0.00 H new ATOM 0 HA SER A 399 3.777 -7.571 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 399 5.139 -9.647 -3.241 1.00 0.00 H new ATOM 0 HB3 SER A 399 6.067 -8.204 -2.887 1.00 0.00 H new ATOM 0 HG SER A 399 6.399 -9.869 -1.307 1.00 0.00 H new ATOM 401 N TYR A 400 2.796 -9.456 -0.921 1.00 0.00 N ATOM 402 CA TYR A 400 1.732 -10.342 -0.465 1.00 0.00 C ATOM 403 C TYR A 400 0.370 -9.666 -0.587 1.00 0.00 C ATOM 404 O TYR A 400 -0.657 -10.331 -0.725 1.00 0.00 O ATOM 405 CB TYR A 400 1.977 -10.763 0.985 1.00 0.00 C ATOM 406 CG TYR A 400 0.832 -11.545 1.590 1.00 0.00 C ATOM 407 CD1 TYR A 400 0.308 -12.658 0.945 1.00 0.00 C ATOM 408 CD2 TYR A 400 0.277 -11.171 2.807 1.00 0.00 C ATOM 409 CE1 TYR A 400 -0.738 -13.375 1.494 1.00 0.00 C ATOM 410 CE2 TYR A 400 -0.768 -11.883 3.364 1.00 0.00 C ATOM 411 CZ TYR A 400 -1.272 -12.983 2.704 1.00 0.00 C ATOM 412 OH TYR A 400 -2.313 -13.695 3.254 1.00 0.00 O ATOM 0 H TYR A 400 3.534 -9.296 -0.236 1.00 0.00 H new ATOM 0 HA TYR A 400 1.735 -11.228 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 400 2.883 -11.367 1.031 1.00 0.00 H new ATOM 0 HB3 TYR A 400 2.157 -9.873 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 400 0.725 -12.968 -0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 400 0.669 -10.309 3.327 1.00 0.00 H new ATOM 0 HE1 TYR A 400 -1.135 -14.237 0.979 1.00 0.00 H new ATOM 0 HE2 TYR A 400 -1.188 -11.579 4.312 1.00 0.00 H new ATOM 0 HH TYR A 400 -2.572 -13.289 4.108 1.00 0.00 H new ATOM 422 N HIS A 401 0.370 -8.337 -0.535 1.00 0.00 N ATOM 423 CA HIS A 401 -0.865 -7.568 -0.641 1.00 0.00 C ATOM 424 C HIS A 401 -1.262 -7.375 -2.101 1.00 0.00 C ATOM 425 O HIS A 401 -2.309 -7.851 -2.539 1.00 0.00 O ATOM 426 CB HIS A 401 -0.704 -6.209 0.041 1.00 0.00 C ATOM 427 CG HIS A 401 -1.868 -5.290 -0.173 1.00 0.00 C ATOM 428 ND1 HIS A 401 -3.073 -5.438 0.480 1.00 0.00 N ATOM 429 CD2 HIS A 401 -2.005 -4.207 -0.973 1.00 0.00 C ATOM 430 CE1 HIS A 401 -3.902 -4.485 0.091 1.00 0.00 C ATOM 431 NE2 HIS A 401 -3.278 -3.725 -0.791 1.00 0.00 N ATOM 0 H HIS A 401 1.211 -7.771 -0.420 1.00 0.00 H new ATOM 0 HA HIS A 401 -1.656 -8.126 -0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 401 -0.565 -6.363 1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 401 0.201 -5.729 -0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 401 -1.253 -3.798 -1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 401 -4.917 -4.351 0.436 1.00 0.00 H new ATOM 0 HE2 HIS A 401 -3.677 -2.912 -1.261 1.00 0.00 H new ATOM 439 N VAL A 402 -0.418 -6.673 -2.850 1.00 0.00 N ATOM 440 CA VAL A 402 -0.680 -6.416 -4.262 1.00 0.00 C ATOM 441 C VAL A 402 -0.985 -7.710 -5.008 1.00 0.00 C ATOM 442 O VAL A 402 -1.802 -7.730 -5.928 1.00 0.00 O ATOM 443 CB VAL A 402 0.515 -5.717 -4.936 1.00 0.00 C ATOM 444 CG1 VAL A 402 0.235 -5.489 -6.414 1.00 0.00 C ATOM 445 CG2 VAL A 402 0.828 -4.404 -4.236 1.00 0.00 C ATOM 0 H VAL A 402 0.453 -6.272 -2.503 1.00 0.00 H new ATOM 0 HA VAL A 402 -1.549 -5.759 -4.309 1.00 0.00 H new ATOM 0 HB VAL A 402 1.388 -6.364 -4.851 1.00 0.00 H new ATOM 0 HG11 VAL A 402 1.090 -4.994 -6.874 1.00 0.00 H new ATOM 0 HG12 VAL A 402 0.064 -6.447 -6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 402 -0.650 -4.862 -6.524 1.00 0.00 H new ATOM 0 HG21 VAL A 402 1.675 -3.924 -4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 402 -0.041 -3.748 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 402 1.074 -4.598 -3.192 1.00 0.00 H new ATOM 455 N ARG A 403 -0.324 -8.790 -4.603 1.00 0.00 N ATOM 456 CA ARG A 403 -0.524 -10.089 -5.234 1.00 0.00 C ATOM 457 C ARG A 403 -1.964 -10.563 -5.059 1.00 0.00 C ATOM 458 O ARG A 403 -2.522 -11.221 -5.937 1.00 0.00 O ATOM 459 CB ARG A 403 0.439 -11.120 -4.643 1.00 0.00 C ATOM 460 CG ARG A 403 1.814 -11.112 -5.291 1.00 0.00 C ATOM 461 CD ARG A 403 2.451 -12.493 -5.265 1.00 0.00 C ATOM 462 NE ARG A 403 2.356 -13.114 -3.946 1.00 0.00 N ATOM 463 CZ ARG A 403 3.186 -12.843 -2.945 1.00 0.00 C ATOM 464 NH1 ARG A 403 4.166 -11.965 -3.111 1.00 0.00 N ATOM 465 NH2 ARG A 403 3.035 -13.449 -1.774 1.00 0.00 N ATOM 0 H ARG A 403 0.354 -8.791 -3.841 1.00 0.00 H new ATOM 0 HA ARG A 403 -0.322 -9.982 -6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 403 0.549 -10.931 -3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 403 0.003 -12.114 -4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 403 1.729 -10.769 -6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 403 2.458 -10.403 -4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 403 1.964 -13.131 -6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 403 3.499 -12.415 -5.554 1.00 0.00 H new ATOM 0 HE ARG A 403 1.612 -13.793 -3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 403 4.284 -11.496 -4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 403 4.802 -11.759 -2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 403 2.281 -14.123 -1.642 1.00 0.00 H new ATOM 0 HH22 ARG A 403 3.673 -13.240 -1.006 1.00 0.00 H new ATOM 479 N SER A 404 -2.558 -10.223 -3.920 1.00 0.00 N ATOM 480 CA SER A 404 -3.932 -10.617 -3.628 1.00 0.00 C ATOM 481 C SER A 404 -4.864 -10.225 -4.770 1.00 0.00 C ATOM 482 O SER A 404 -5.856 -10.904 -5.039 1.00 0.00 O ATOM 483 CB SER A 404 -4.403 -9.971 -2.324 1.00 0.00 C ATOM 484 OG SER A 404 -3.437 -10.126 -1.299 1.00 0.00 O ATOM 0 H SER A 404 -2.110 -9.676 -3.185 1.00 0.00 H new ATOM 0 HA SER A 404 -3.958 -11.701 -3.518 1.00 0.00 H new ATOM 0 HB2 SER A 404 -4.596 -8.911 -2.489 1.00 0.00 H new ATOM 0 HB3 SER A 404 -5.345 -10.421 -2.011 1.00 0.00 H new ATOM 0 HG SER A 404 -2.774 -9.407 -1.363 1.00 0.00 H new ATOM 490 N HIS A 405 -4.539 -9.123 -5.439 1.00 0.00 N ATOM 491 CA HIS A 405 -5.347 -8.638 -6.552 1.00 0.00 C ATOM 492 C HIS A 405 -5.038 -9.418 -7.827 1.00 0.00 C ATOM 493 O HIS A 405 -5.944 -9.898 -8.508 1.00 0.00 O ATOM 494 CB HIS A 405 -5.097 -7.147 -6.780 1.00 0.00 C ATOM 495 CG HIS A 405 -5.136 -6.335 -5.523 1.00 0.00 C ATOM 496 ND1 HIS A 405 -6.234 -6.288 -4.690 1.00 0.00 N ATOM 497 CD2 HIS A 405 -4.202 -5.534 -4.957 1.00 0.00 C ATOM 498 CE1 HIS A 405 -5.975 -5.494 -3.667 1.00 0.00 C ATOM 499 NE2 HIS A 405 -4.748 -5.024 -3.805 1.00 0.00 N ATOM 0 H HIS A 405 -3.722 -8.549 -5.230 1.00 0.00 H new ATOM 0 HA HIS A 405 -6.397 -8.788 -6.299 1.00 0.00 H new ATOM 0 HB2 HIS A 405 -4.125 -7.019 -7.256 1.00 0.00 H new ATOM 0 HB3 HIS A 405 -5.845 -6.763 -7.474 1.00 0.00 H new ATOM 0 HD1 HIS A 405 -7.110 -6.789 -4.841 1.00 0.00 H new ATOM 0 HD2 HIS A 405 -3.212 -5.334 -5.340 1.00 0.00 H new ATOM 0 HE1 HIS A 405 -6.651 -5.267 -2.856 1.00 0.00 H new