USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 211 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 353 CYS SG : rot -165:sc= -0.708 USER MOD Set 1.2: A 358 CYS SG : rot 157:sc= -0.0403 USER MOD Set 1.3: A 371 HIS : no HD1:sc= -1.26 K(o=-1.9,f=-4.2!) USER MOD Set 1.4: A 375 HIS : no HE2:sc= 0.113 K(o=-1.9,f=-3.4) USER MOD Single : A 349 LYS NZ :NH3+ -139:sc= -2.69! (180deg=-3.31!) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= -0.962 USER MOD Single : A 365 SER OG : rot 180:sc= -0.203 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 374 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.631 2.757 1.237 1.00 0.00 N ATOM 103 CA LYS A 349 9.414 2.080 0.805 1.00 0.00 C ATOM 104 C LYS A 349 8.735 2.849 -0.324 1.00 0.00 C ATOM 105 O LYS A 349 7.935 3.756 -0.096 1.00 0.00 O ATOM 106 CB LYS A 349 8.449 1.922 1.981 1.00 0.00 C ATOM 107 CG LYS A 349 9.037 1.152 3.151 1.00 0.00 C ATOM 108 CD LYS A 349 7.985 0.853 4.207 1.00 0.00 C ATOM 109 CE LYS A 349 7.952 1.930 5.281 1.00 0.00 C ATOM 110 NZ LYS A 349 7.076 3.071 4.895 1.00 0.00 N ATOM 0 HA LYS A 349 9.689 1.093 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 349 8.143 2.910 2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.550 1.412 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.470 0.218 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.848 1.729 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.005 0.778 3.735 1.00 0.00 H new ATOM 0 HD3 LYS A 349 8.193 -0.114 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 349 7.596 1.499 6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 349 8.963 2.294 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 7.531 3.966 5.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 6.924 3.059 3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.161 2.986 5.381 1.00 0.00 H new ATOM 124 N PRO A 350 9.059 2.479 -1.572 1.00 0.00 N ATOM 125 CA PRO A 350 8.490 3.120 -2.761 1.00 0.00 C ATOM 126 C PRO A 350 7.011 2.794 -2.943 1.00 0.00 C ATOM 127 O PRO A 350 6.258 3.582 -3.516 1.00 0.00 O ATOM 128 CB PRO A 350 9.313 2.531 -3.910 1.00 0.00 C ATOM 129 CG PRO A 350 9.796 1.219 -3.396 1.00 0.00 C ATOM 130 CD PRO A 350 10.006 1.405 -1.919 1.00 0.00 C ATOM 0 HA PRO A 350 8.536 4.207 -2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.707 2.406 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.145 3.183 -4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.068 0.432 -3.591 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.723 0.924 -3.888 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.796 0.490 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.034 1.687 -1.692 1.00 0.00 H new ATOM 138 N PHE A 351 6.602 1.630 -2.452 1.00 0.00 N ATOM 139 CA PHE A 351 5.212 1.200 -2.561 1.00 0.00 C ATOM 140 C PHE A 351 4.336 1.932 -1.550 1.00 0.00 C ATOM 141 O PHE A 351 4.329 1.602 -0.364 1.00 0.00 O ATOM 142 CB PHE A 351 5.106 -0.311 -2.346 1.00 0.00 C ATOM 143 CG PHE A 351 5.922 -1.114 -3.318 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.379 -1.527 -4.524 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.232 -1.457 -3.026 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.128 -2.265 -5.421 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.986 -2.194 -3.919 1.00 0.00 C ATOM 148 CZ PHE A 351 7.433 -2.600 -5.117 1.00 0.00 C ATOM 0 H PHE A 351 7.212 0.967 -1.975 1.00 0.00 H new ATOM 0 HA PHE A 351 4.859 1.443 -3.563 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.426 -0.549 -1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.061 -0.609 -2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.359 -1.269 -4.766 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.669 -1.145 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.693 -2.579 -6.358 1.00 0.00 H new ATOM 0 HE2 PHE A 351 9.007 -2.452 -3.680 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.020 -3.178 -5.815 1.00 0.00 H new ATOM 158 N ALA A 352 3.597 2.929 -2.027 1.00 0.00 N ATOM 159 CA ALA A 352 2.716 3.707 -1.166 1.00 0.00 C ATOM 160 C ALA A 352 1.255 3.521 -1.564 1.00 0.00 C ATOM 161 O ALA A 352 0.920 3.513 -2.749 1.00 0.00 O ATOM 162 CB ALA A 352 3.095 5.180 -1.216 1.00 0.00 C ATOM 0 H ALA A 352 3.592 3.216 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 352 2.836 3.347 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.429 5.749 -0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.123 5.303 -0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.005 5.544 -2.239 1.00 0.00 H new ATOM 168 N CYS A 353 0.390 3.371 -0.567 1.00 0.00 N ATOM 169 CA CYS A 353 -1.035 3.183 -0.812 1.00 0.00 C ATOM 170 C CYS A 353 -1.595 4.321 -1.661 1.00 0.00 C ATOM 171 O CYS A 353 -1.151 5.465 -1.559 1.00 0.00 O ATOM 172 CB CYS A 353 -1.795 3.100 0.513 1.00 0.00 C ATOM 173 SG CYS A 353 -3.601 2.955 0.327 1.00 0.00 S ATOM 0 H CYS A 353 0.651 3.376 0.419 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.164 2.248 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.429 2.242 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.572 3.988 1.104 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.176 3.208 1.465 1.00 0.00 H new ATOM 178 N THR A 354 -2.573 3.998 -2.502 1.00 0.00 N ATOM 179 CA THR A 354 -3.194 4.990 -3.370 1.00 0.00 C ATOM 180 C THR A 354 -4.435 5.591 -2.719 1.00 0.00 C ATOM 181 O THR A 354 -4.789 6.740 -2.981 1.00 0.00 O ATOM 182 CB THR A 354 -3.584 4.382 -4.730 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.421 3.871 -5.390 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.260 5.420 -5.613 1.00 0.00 C ATOM 0 H THR A 354 -2.952 3.056 -2.600 1.00 0.00 H new ATOM 0 HA THR A 354 -2.455 5.775 -3.531 1.00 0.00 H new ATOM 0 HB THR A 354 -4.286 3.568 -4.551 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.678 3.485 -6.253 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.526 4.967 -6.568 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.161 5.785 -5.121 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.577 6.252 -5.784 1.00 0.00 H new ATOM 192 N TRP A 355 -5.090 4.807 -1.871 1.00 0.00 N ATOM 193 CA TRP A 355 -6.292 5.263 -1.182 1.00 0.00 C ATOM 194 C TRP A 355 -6.079 6.643 -0.571 1.00 0.00 C ATOM 195 O TRP A 355 -5.019 6.949 -0.023 1.00 0.00 O ATOM 196 CB TRP A 355 -6.690 4.265 -0.093 1.00 0.00 C ATOM 197 CG TRP A 355 -7.990 4.600 0.573 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.165 5.355 1.697 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.297 4.189 0.156 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.501 5.438 2.005 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.217 4.732 1.074 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.780 3.417 -0.904 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.589 4.526 0.963 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.142 3.213 -1.013 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.034 3.766 -0.084 1.00 0.00 C ATOM 0 H TRP A 355 -4.810 3.853 -1.644 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.097 5.331 -1.914 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.760 3.269 -0.531 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.903 4.227 0.660 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.370 5.819 2.261 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.896 5.943 2.798 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.101 2.987 -1.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.278 4.951 1.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.526 2.617 -1.828 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.093 3.589 -0.197 1.00 0.00 H new ATOM 216 N PRO A 356 -7.108 7.498 -0.664 1.00 0.00 N ATOM 217 CA PRO A 356 -7.057 8.861 -0.125 1.00 0.00 C ATOM 218 C PRO A 356 -7.052 8.880 1.400 1.00 0.00 C ATOM 219 O PRO A 356 -7.745 8.093 2.043 1.00 0.00 O ATOM 220 CB PRO A 356 -8.337 9.504 -0.664 1.00 0.00 C ATOM 221 CG PRO A 356 -9.266 8.362 -0.896 1.00 0.00 C ATOM 222 CD PRO A 356 -8.401 7.201 -1.304 1.00 0.00 C ATOM 0 HA PRO A 356 -6.146 9.382 -0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.754 10.215 0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.146 10.053 -1.586 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.831 8.129 0.006 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.991 8.601 -1.674 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.812 6.253 -0.958 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.307 7.131 -2.388 1.00 0.00 H new ATOM 230 N GLY A 357 -6.265 9.787 1.973 1.00 0.00 N ATOM 231 CA GLY A 357 -6.185 9.892 3.418 1.00 0.00 C ATOM 232 C GLY A 357 -5.237 8.875 4.022 1.00 0.00 C ATOM 233 O GLY A 357 -4.535 9.168 4.990 1.00 0.00 O ATOM 0 H GLY A 357 -5.682 10.450 1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.857 10.896 3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.179 9.756 3.845 1.00 0.00 H new ATOM 237 N CYS A 358 -5.217 7.675 3.451 1.00 0.00 N ATOM 238 CA CYS A 358 -4.350 6.610 3.939 1.00 0.00 C ATOM 239 C CYS A 358 -2.883 6.939 3.678 1.00 0.00 C ATOM 240 O CYS A 358 -2.555 7.650 2.729 1.00 0.00 O ATOM 241 CB CYS A 358 -4.712 5.282 3.271 1.00 0.00 C ATOM 242 SG CYS A 358 -3.792 3.849 3.918 1.00 0.00 S ATOM 0 H CYS A 358 -5.792 7.416 2.649 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.498 6.521 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.780 5.103 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.528 5.365 2.200 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.458 2.760 3.674 1.00 0.00 H new ATOM 247 N GLY A 359 -2.004 6.417 4.528 1.00 0.00 N ATOM 248 CA GLY A 359 -0.583 6.666 4.372 1.00 0.00 C ATOM 249 C GLY A 359 0.257 5.440 4.669 1.00 0.00 C ATOM 250 O GLY A 359 1.266 5.525 5.370 1.00 0.00 O ATOM 0 H GLY A 359 -2.251 5.826 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.386 7.000 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.284 7.477 5.036 1.00 0.00 H new ATOM 254 N TRP A 360 -0.160 4.297 4.137 1.00 0.00 N ATOM 255 CA TRP A 360 0.561 3.047 4.351 1.00 0.00 C ATOM 256 C TRP A 360 1.542 2.783 3.214 1.00 0.00 C ATOM 257 O TRP A 360 1.173 2.827 2.040 1.00 0.00 O ATOM 258 CB TRP A 360 -0.423 1.882 4.472 1.00 0.00 C ATOM 259 CG TRP A 360 -0.866 1.623 5.880 1.00 0.00 C ATOM 260 CD1 TRP A 360 -2.073 1.949 6.433 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.108 0.988 6.915 1.00 0.00 C ATOM 262 NE1 TRP A 360 -2.109 1.553 7.748 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.917 0.960 8.068 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.175 0.437 6.979 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.482 0.405 9.269 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.605 -0.113 8.171 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.778 -0.127 9.303 1.00 0.00 C ATOM 0 H TRP A 360 -0.993 4.209 3.555 1.00 0.00 H new ATOM 0 HA TRP A 360 1.125 3.136 5.279 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.298 2.089 3.856 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.042 0.980 4.073 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.879 2.445 5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.897 1.680 8.383 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.819 0.441 6.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.117 0.395 10.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.595 -0.540 8.232 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.143 -0.566 10.220 1.00 0.00 H new ATOM 278 N ARG A 361 2.793 2.509 3.570 1.00 0.00 N ATOM 279 CA ARG A 361 3.827 2.240 2.578 1.00 0.00 C ATOM 280 C ARG A 361 4.459 0.870 2.810 1.00 0.00 C ATOM 281 O ARG A 361 4.288 0.268 3.870 1.00 0.00 O ATOM 282 CB ARG A 361 4.905 3.325 2.626 1.00 0.00 C ATOM 283 CG ARG A 361 4.458 4.653 2.038 1.00 0.00 C ATOM 284 CD ARG A 361 5.627 5.419 1.440 1.00 0.00 C ATOM 285 NE ARG A 361 5.331 6.842 1.290 1.00 0.00 N ATOM 286 CZ ARG A 361 5.265 7.690 2.310 1.00 0.00 C ATOM 287 NH1 ARG A 361 5.475 7.262 3.547 1.00 0.00 N ATOM 288 NH2 ARG A 361 4.990 8.970 2.093 1.00 0.00 N ATOM 0 H ARG A 361 3.115 2.467 4.537 1.00 0.00 H new ATOM 0 HA ARG A 361 3.360 2.244 1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.208 3.479 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.785 2.976 2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.706 4.477 1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.986 5.255 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.504 5.296 2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.877 4.996 0.467 1.00 0.00 H new ATOM 0 HE ARG A 361 5.166 7.204 0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 361 5.688 6.279 3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 361 5.424 7.916 4.328 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.829 9.303 1.142 1.00 0.00 H new ATOM 0 HH22 ARG A 361 4.939 9.621 2.877 1.00 0.00 H new ATOM 302 N PHE A 362 5.189 0.384 1.812 1.00 0.00 N ATOM 303 CA PHE A 362 5.845 -0.915 1.906 1.00 0.00 C ATOM 304 C PHE A 362 7.088 -0.962 1.022 1.00 0.00 C ATOM 305 O PHE A 362 7.162 -0.280 0.000 1.00 0.00 O ATOM 306 CB PHE A 362 4.877 -2.029 1.504 1.00 0.00 C ATOM 307 CG PHE A 362 3.524 -1.909 2.146 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.586 -1.015 1.654 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.190 -2.690 3.240 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.342 -0.901 2.244 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.946 -2.581 3.834 1.00 0.00 C ATOM 312 CZ PHE A 362 1.021 -1.687 3.334 1.00 0.00 C ATOM 0 H PHE A 362 5.341 0.870 0.928 1.00 0.00 H new ATOM 0 HA PHE A 362 6.151 -1.065 2.941 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.758 -2.022 0.421 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.313 -2.992 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.830 -0.401 0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.910 -3.392 3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.621 -0.198 1.854 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.699 -3.194 4.688 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.048 -1.602 3.794 1.00 0.00 H new ATOM 322 N SER A 363 8.062 -1.772 1.424 1.00 0.00 N ATOM 323 CA SER A 363 9.304 -1.906 0.672 1.00 0.00 C ATOM 324 C SER A 363 9.101 -2.782 -0.560 1.00 0.00 C ATOM 325 O SER A 363 9.728 -2.568 -1.598 1.00 0.00 O ATOM 326 CB SER A 363 10.401 -2.498 1.558 1.00 0.00 C ATOM 327 OG SER A 363 10.635 -1.683 2.693 1.00 0.00 O ATOM 0 H SER A 363 8.015 -2.345 2.266 1.00 0.00 H new ATOM 0 HA SER A 363 9.610 -0.913 0.344 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.113 -3.499 1.879 1.00 0.00 H new ATOM 0 HB3 SER A 363 11.322 -2.600 0.983 1.00 0.00 H new ATOM 0 HG SER A 363 11.339 -2.084 3.244 1.00 0.00 H new ATOM 333 N ARG A 364 8.221 -3.770 -0.437 1.00 0.00 N ATOM 334 CA ARG A 364 7.936 -4.681 -1.540 1.00 0.00 C ATOM 335 C ARG A 364 6.588 -4.356 -2.178 1.00 0.00 C ATOM 336 O ARG A 364 5.829 -3.534 -1.665 1.00 0.00 O ATOM 337 CB ARG A 364 7.943 -6.129 -1.047 1.00 0.00 C ATOM 338 CG ARG A 364 9.338 -6.689 -0.822 1.00 0.00 C ATOM 339 CD ARG A 364 9.289 -8.128 -0.332 1.00 0.00 C ATOM 340 NE ARG A 364 10.487 -8.874 -0.704 1.00 0.00 N ATOM 341 CZ ARG A 364 10.586 -10.196 -0.618 1.00 0.00 C ATOM 342 NH1 ARG A 364 9.562 -10.913 -0.177 1.00 0.00 N ATOM 343 NH2 ARG A 364 11.710 -10.803 -0.976 1.00 0.00 N ATOM 0 H ARG A 364 7.693 -3.960 0.415 1.00 0.00 H new ATOM 0 HA ARG A 364 8.715 -4.557 -2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.382 -6.189 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.423 -6.754 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.905 -6.639 -1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.865 -6.073 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.178 -8.138 0.752 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.411 -8.622 -0.747 1.00 0.00 H new ATOM 0 HE ARG A 364 11.292 -8.352 -1.049 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.696 -10.450 0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 364 9.640 -11.928 -0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.499 -10.255 -1.318 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.785 -11.818 -0.910 1.00 0.00 H new ATOM 357 N SER A 365 6.299 -5.007 -3.300 1.00 0.00 N ATOM 358 CA SER A 365 5.046 -4.785 -4.012 1.00 0.00 C ATOM 359 C SER A 365 3.910 -5.580 -3.374 1.00 0.00 C ATOM 360 O SER A 365 2.883 -5.020 -2.993 1.00 0.00 O ATOM 361 CB SER A 365 5.193 -5.175 -5.483 1.00 0.00 C ATOM 362 OG SER A 365 5.534 -6.544 -5.616 1.00 0.00 O ATOM 0 H SER A 365 6.916 -5.693 -3.736 1.00 0.00 H new ATOM 0 HA SER A 365 4.805 -3.724 -3.948 1.00 0.00 H new ATOM 0 HB2 SER A 365 4.260 -4.977 -6.010 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.961 -4.559 -5.951 1.00 0.00 H new ATOM 0 HG SER A 365 5.620 -6.769 -6.566 1.00 0.00 H new ATOM 368 N ASP A 366 4.105 -6.890 -3.262 1.00 0.00 N ATOM 369 CA ASP A 366 3.099 -7.764 -2.670 1.00 0.00 C ATOM 370 C ASP A 366 2.691 -7.264 -1.287 1.00 0.00 C ATOM 371 O ASP A 366 1.534 -7.394 -0.887 1.00 0.00 O ATOM 372 CB ASP A 366 3.630 -9.195 -2.572 1.00 0.00 C ATOM 373 CG ASP A 366 4.457 -9.589 -3.780 1.00 0.00 C ATOM 374 OD1 ASP A 366 5.518 -8.968 -4.000 1.00 0.00 O ATOM 375 OD2 ASP A 366 4.043 -10.518 -4.505 1.00 0.00 O ATOM 0 H ASP A 366 4.950 -7.369 -3.573 1.00 0.00 H new ATOM 0 HA ASP A 366 2.220 -7.754 -3.314 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.237 -9.294 -1.672 1.00 0.00 H new ATOM 0 HB3 ASP A 366 2.792 -9.884 -2.468 1.00 0.00 H new ATOM 380 N GLU A 367 3.648 -6.694 -0.563 1.00 0.00 N ATOM 381 CA GLU A 367 3.388 -6.177 0.775 1.00 0.00 C ATOM 382 C GLU A 367 2.369 -5.042 0.731 1.00 0.00 C ATOM 383 O GLU A 367 1.557 -4.884 1.645 1.00 0.00 O ATOM 384 CB GLU A 367 4.686 -5.686 1.419 1.00 0.00 C ATOM 385 CG GLU A 367 5.559 -6.807 1.959 1.00 0.00 C ATOM 386 CD GLU A 367 6.389 -6.376 3.152 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.796 -6.005 4.186 1.00 0.00 O ATOM 388 OE2 GLU A 367 7.634 -6.409 3.051 1.00 0.00 O ATOM 0 H GLU A 367 4.610 -6.578 -0.880 1.00 0.00 H new ATOM 0 HA GLU A 367 2.978 -6.989 1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.254 -5.117 0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.442 -5.002 2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 367 4.928 -7.648 2.245 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.221 -7.160 1.168 1.00 0.00 H new ATOM 395 N LEU A 368 2.417 -4.253 -0.336 1.00 0.00 N ATOM 396 CA LEU A 368 1.499 -3.131 -0.501 1.00 0.00 C ATOM 397 C LEU A 368 0.150 -3.604 -1.032 1.00 0.00 C ATOM 398 O LEU A 368 -0.901 -3.201 -0.534 1.00 0.00 O ATOM 399 CB LEU A 368 2.098 -2.091 -1.450 1.00 0.00 C ATOM 400 CG LEU A 368 1.100 -1.164 -2.146 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.498 -0.185 -1.150 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.773 -0.419 -3.290 1.00 0.00 C ATOM 0 H LEU A 368 3.082 -4.369 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 368 1.344 -2.675 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.802 -1.478 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.672 -2.614 -2.215 1.00 0.00 H new ATOM 0 HG LEU A 368 0.295 -1.772 -2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.210 0.467 -1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.020 -0.737 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.291 0.418 -0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.048 0.236 -3.774 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.598 0.178 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.155 -1.136 -4.016 1.00 0.00 H new ATOM 414 N SER A 369 0.188 -4.464 -2.045 1.00 0.00 N ATOM 415 CA SER A 369 -1.032 -4.992 -2.645 1.00 0.00 C ATOM 416 C SER A 369 -1.910 -5.662 -1.592 1.00 0.00 C ATOM 417 O SER A 369 -3.126 -5.470 -1.569 1.00 0.00 O ATOM 418 CB SER A 369 -0.690 -5.993 -3.751 1.00 0.00 C ATOM 419 OG SER A 369 -0.112 -5.340 -4.868 1.00 0.00 O ATOM 0 H SER A 369 1.050 -4.810 -2.467 1.00 0.00 H new ATOM 0 HA SER A 369 -1.585 -4.158 -3.077 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.001 -6.743 -3.366 1.00 0.00 H new ATOM 0 HB3 SER A 369 -1.592 -6.520 -4.061 1.00 0.00 H new ATOM 0 HG SER A 369 0.099 -6.001 -5.560 1.00 0.00 H new ATOM 425 N ARG A 370 -1.284 -6.447 -0.722 1.00 0.00 N ATOM 426 CA ARG A 370 -2.007 -7.147 0.333 1.00 0.00 C ATOM 427 C ARG A 370 -2.721 -6.158 1.251 1.00 0.00 C ATOM 428 O ARG A 370 -3.756 -6.475 1.837 1.00 0.00 O ATOM 429 CB ARG A 370 -1.048 -8.015 1.149 1.00 0.00 C ATOM 430 CG ARG A 370 -0.008 -7.217 1.918 1.00 0.00 C ATOM 431 CD ARG A 370 0.434 -7.945 3.178 1.00 0.00 C ATOM 432 NE ARG A 370 1.720 -7.458 3.669 1.00 0.00 N ATOM 433 CZ ARG A 370 2.359 -7.988 4.706 1.00 0.00 C ATOM 434 NH1 ARG A 370 1.834 -9.016 5.358 1.00 0.00 N ATOM 435 NH2 ARG A 370 3.526 -7.489 5.093 1.00 0.00 N ATOM 0 H ARG A 370 -0.278 -6.614 -0.727 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.755 -7.786 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.625 -8.616 1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.539 -8.708 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.857 -7.034 1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.419 -6.243 2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 370 -0.321 -7.819 3.953 1.00 0.00 H new ATOM 0 HD3 ARG A 370 0.505 -9.013 2.973 1.00 0.00 H new ATOM 0 HE ARG A 370 2.151 -6.668 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.937 -9.402 5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 370 2.327 -9.421 6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 370 3.933 -6.698 4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 370 4.016 -7.897 5.889 1.00 0.00 H new ATOM 449 N HIS A 371 -2.160 -4.959 1.371 1.00 0.00 N ATOM 450 CA HIS A 371 -2.742 -3.923 2.217 1.00 0.00 C ATOM 451 C HIS A 371 -3.954 -3.288 1.542 1.00 0.00 C ATOM 452 O HIS A 371 -4.983 -3.062 2.179 1.00 0.00 O ATOM 453 CB HIS A 371 -1.701 -2.850 2.536 1.00 0.00 C ATOM 454 CG HIS A 371 -2.298 -1.531 2.918 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.032 -1.342 4.070 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.266 -0.331 2.293 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.426 -0.083 4.136 1.00 0.00 C ATOM 458 NE2 HIS A 371 -2.974 0.552 3.070 1.00 0.00 N ATOM 0 H HIS A 371 -1.303 -4.681 0.893 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.068 -4.389 3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.067 -3.202 3.350 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.057 -2.710 1.667 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.775 -0.109 1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.017 0.353 4.927 1.00 0.00 H new ATOM 0 HE2 HIS A 371 -3.126 1.538 2.858 1.00 0.00 H new ATOM 466 N ARG A 372 -3.825 -3.003 0.250 1.00 0.00 N ATOM 467 CA ARG A 372 -4.908 -2.393 -0.510 1.00 0.00 C ATOM 468 C ARG A 372 -6.235 -3.090 -0.222 1.00 0.00 C ATOM 469 O ARG A 372 -7.302 -2.485 -0.332 1.00 0.00 O ATOM 470 CB ARG A 372 -4.605 -2.451 -2.008 1.00 0.00 C ATOM 471 CG ARG A 372 -3.298 -1.775 -2.391 1.00 0.00 C ATOM 472 CD ARG A 372 -3.470 -0.270 -2.532 1.00 0.00 C ATOM 473 NE ARG A 372 -3.994 0.101 -3.843 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.312 -0.040 -4.974 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.085 -0.542 -4.954 1.00 0.00 N ATOM 476 NH2 ARG A 372 -3.857 0.320 -6.129 1.00 0.00 N ATOM 0 H ARG A 372 -2.980 -3.185 -0.292 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.990 -1.350 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.571 -3.494 -2.323 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.422 -1.979 -2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.542 -1.987 -1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.934 -2.190 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.145 0.092 -1.756 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.510 0.221 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 372 -4.936 0.490 -3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -1.663 -0.821 -4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -1.564 -0.649 -5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -4.801 0.706 -6.149 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -3.332 0.211 -6.997 1.00 0.00 H new ATOM 490 N ARG A 373 -6.160 -4.364 0.148 1.00 0.00 N ATOM 491 CA ARG A 373 -7.354 -5.144 0.451 1.00 0.00 C ATOM 492 C ARG A 373 -8.244 -4.409 1.449 1.00 0.00 C ATOM 493 O ARG A 373 -9.458 -4.324 1.268 1.00 0.00 O ATOM 494 CB ARG A 373 -6.967 -6.514 1.008 1.00 0.00 C ATOM 495 CG ARG A 373 -6.222 -7.389 0.012 1.00 0.00 C ATOM 496 CD ARG A 373 -6.225 -8.848 0.441 1.00 0.00 C ATOM 497 NE ARG A 373 -7.394 -9.564 -0.063 1.00 0.00 N ATOM 498 CZ ARG A 373 -7.571 -9.873 -1.342 1.00 0.00 C ATOM 499 NH1 ARG A 373 -6.660 -9.530 -2.243 1.00 0.00 N ATOM 500 NH2 ARG A 373 -8.661 -10.526 -1.724 1.00 0.00 N ATOM 0 H ARG A 373 -5.285 -4.878 0.245 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.912 -5.282 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.345 -6.375 1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.869 -7.033 1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.683 -7.297 -0.971 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.194 -7.039 -0.084 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.319 -9.334 0.080 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -6.206 -8.906 1.529 1.00 0.00 H new ATOM 0 HE ARG A 373 -8.114 -9.842 0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -5.821 -9.028 -1.954 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -6.799 -9.769 -3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -9.364 -10.791 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -8.796 -10.763 -2.707 1.00 0.00 H new ATOM 514 N SER A 374 -7.631 -3.881 2.503 1.00 0.00 N ATOM 515 CA SER A 374 -8.368 -3.158 3.533 1.00 0.00 C ATOM 516 C SER A 374 -9.344 -2.166 2.907 1.00 0.00 C ATOM 517 O SER A 374 -10.437 -1.940 3.428 1.00 0.00 O ATOM 518 CB SER A 374 -7.400 -2.421 4.461 1.00 0.00 C ATOM 519 OG SER A 374 -6.660 -3.334 5.254 1.00 0.00 O ATOM 0 H SER A 374 -6.626 -3.940 2.666 1.00 0.00 H new ATOM 0 HA SER A 374 -8.937 -3.883 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.717 -1.811 3.869 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.956 -1.741 5.107 1.00 0.00 H new ATOM 0 HG SER A 374 -6.047 -2.839 5.837 1.00 0.00 H new ATOM 525 N HIS A 375 -8.940 -1.575 1.787 1.00 0.00 N ATOM 526 CA HIS A 375 -9.779 -0.607 1.088 1.00 0.00 C ATOM 527 C HIS A 375 -10.627 -1.293 0.022 1.00 0.00 C ATOM 528 O HIS A 375 -10.312 -2.398 -0.420 1.00 0.00 O ATOM 529 CB HIS A 375 -8.914 0.479 0.448 1.00 0.00 C ATOM 530 CG HIS A 375 -7.884 1.048 1.374 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.191 1.917 2.399 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.543 0.865 1.426 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.084 2.246 3.041 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.070 1.621 2.470 1.00 0.00 N ATOM 0 H HIS A 375 -8.038 -1.749 1.344 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.446 -0.147 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.414 0.065 -0.428 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.558 1.284 0.096 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -9.127 2.254 2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.955 0.241 0.769 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.019 2.912 3.888 1.00 0.00 H new