USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 188 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: X 320 CYS SG : rot -149:sc= -5.01! USER MOD Set 1.2: X 331 CYS SG : rot 52:sc= 2.6 USER MOD Set 1.3: X 337 CYS SG : rot 149:sc= 0.599 USER MOD Set 1.4: X 341 HIS : no HD1:sc= -2.14! K(o=-4!,f=-5.6) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -0.848 K(o=-0.85,f=-4.7!) USER MOD Single : X 328 THR OG1 : rot 121:sc= 0.116 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.640 2.594 -5.014 1.00 52.32 N ATOM 111 CA LYS X 318 1.500 1.558 -5.578 1.00 14.22 C ATOM 112 C LYS X 318 1.332 0.337 -4.682 1.00 61.43 C ATOM 113 O LYS X 318 1.810 0.345 -3.538 1.00 74.12 O ATOM 114 CB LYS X 318 3.003 1.987 -5.645 1.00 43.24 C ATOM 115 CG LYS X 318 3.353 3.083 -6.689 1.00 51.23 C ATOM 116 CD LYS X 318 2.838 4.485 -6.300 1.00 33.32 C ATOM 117 CE LYS X 318 3.300 5.587 -7.263 1.00 45.52 C ATOM 118 NZ LYS X 318 2.773 5.421 -8.644 1.00 3.40 N ATOM 0 HA LYS X 318 1.211 1.356 -6.609 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.303 2.343 -4.659 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.603 1.103 -5.861 1.00 43.24 H new ATOM 0 HG2 LYS X 318 4.435 3.123 -6.814 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.931 2.803 -7.654 1.00 51.23 H new ATOM 0 HD2 LYS X 318 1.748 4.470 -6.271 1.00 33.32 H new ATOM 0 HD3 LYS X 318 3.180 4.724 -5.293 1.00 33.32 H new ATOM 0 HE2 LYS X 318 2.984 6.555 -6.875 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.389 5.598 -7.296 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 3.121 6.196 -9.244 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.096 4.511 -9.032 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 1.733 5.439 -8.623 1.00 3.40 H new ATOM 132 N LEU X 319 0.579 -0.662 -5.172 1.00 52.45 N ATOM 133 CA LEU X 319 0.340 -1.910 -4.442 1.00 44.11 C ATOM 134 C LEU X 319 1.677 -2.602 -4.165 1.00 64.21 C ATOM 135 O LEU X 319 2.466 -2.844 -5.092 1.00 54.01 O ATOM 136 CB LEU X 319 -0.607 -2.853 -5.234 1.00 33.14 C ATOM 137 CG LEU X 319 -0.812 -4.305 -4.659 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.320 -4.277 -3.211 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.762 -5.118 -5.548 1.00 12.40 C ATOM 0 H LEU X 319 0.122 -0.624 -6.083 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.148 -1.673 -3.497 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.584 -2.374 -5.302 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.225 -2.942 -6.251 1.00 33.14 H new ATOM 0 HG LEU X 319 0.163 -4.793 -4.658 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.449 -5.298 -2.851 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.597 -3.759 -2.582 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.276 -3.755 -3.171 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.887 -6.117 -5.129 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.731 -4.621 -5.595 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -1.344 -5.195 -6.552 1.00 12.40 H new ATOM 151 N CYS X 320 1.918 -2.869 -2.883 1.00 74.44 N ATOM 152 CA CYS X 320 3.092 -3.596 -2.426 1.00 41.43 C ATOM 153 C CYS X 320 3.058 -5.037 -2.963 1.00 0.10 C ATOM 154 O CYS X 320 2.026 -5.708 -2.862 1.00 21.21 O ATOM 155 CB CYS X 320 3.116 -3.573 -0.892 1.00 22.52 C ATOM 156 SG CYS X 320 3.052 -1.901 -0.211 1.00 60.24 S ATOM 0 H CYS X 320 1.295 -2.582 -2.128 1.00 74.44 H new ATOM 0 HA CYS X 320 4.000 -3.125 -2.802 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.271 -4.147 -0.512 1.00 22.52 H new ATOM 0 HB3 CYS X 320 4.021 -4.068 -0.541 1.00 22.52 H new ATOM 0 HG CYS X 320 3.702 -1.866 0.914 1.00 60.24 H new ATOM 161 N LYS X 321 4.183 -5.486 -3.545 1.00 61.45 N ATOM 162 CA LYS X 321 4.348 -6.861 -4.063 1.00 24.43 C ATOM 163 C LYS X 321 4.225 -7.898 -2.919 1.00 24.32 C ATOM 164 O LYS X 321 3.890 -9.064 -3.150 1.00 2.01 O ATOM 165 CB LYS X 321 5.718 -6.994 -4.787 1.00 22.41 C ATOM 166 CG LYS X 321 6.953 -6.650 -3.914 1.00 32.21 C ATOM 167 CD LYS X 321 8.298 -6.906 -4.638 1.00 24.21 C ATOM 168 CE LYS X 321 8.488 -8.388 -5.035 1.00 14.43 C ATOM 169 NZ LYS X 321 9.794 -8.636 -5.695 1.00 2.03 N ATOM 0 H LYS X 321 5.011 -4.904 -3.672 1.00 61.45 H new ATOM 0 HA LYS X 321 3.553 -7.063 -4.781 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.822 -8.016 -5.152 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.716 -6.342 -5.661 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.900 -5.603 -3.617 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.921 -7.242 -3.000 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.349 -6.285 -5.532 1.00 24.21 H new ATOM 0 HD3 LYS X 321 9.119 -6.599 -3.990 1.00 24.21 H new ATOM 0 HE2 LYS X 321 8.410 -9.012 -4.145 1.00 14.43 H new ATOM 0 HE3 LYS X 321 7.683 -8.687 -5.706 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 9.873 -9.643 -5.941 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.861 -8.062 -6.560 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.565 -8.377 -5.047 1.00 2.03 H new ATOM 183 N ASN X 322 4.507 -7.434 -1.690 1.00 11.13 N ATOM 184 CA ASN X 322 4.322 -8.206 -0.448 1.00 33.21 C ATOM 185 C ASN X 322 2.820 -8.417 -0.176 1.00 23.53 C ATOM 186 O ASN X 322 2.381 -9.529 0.115 1.00 54.12 O ATOM 187 CB ASN X 322 5.006 -7.444 0.731 1.00 24.33 C ATOM 188 CG ASN X 322 6.530 -7.372 0.583 1.00 40.13 C ATOM 189 OD1 ASN X 322 7.072 -7.392 -0.526 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.230 -7.253 1.693 1.00 42.42 N ATOM 0 H ASN X 322 4.876 -6.497 -1.528 1.00 11.13 H new ATOM 0 HA ASN X 322 4.784 -9.188 -0.548 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.602 -6.433 0.788 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.759 -7.939 1.670 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.246 -7.175 1.649 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.756 -7.239 2.596 1.00 42.42 H new ATOM 197 N PHE X 323 2.033 -7.334 -0.352 1.00 43.23 N ATOM 198 CA PHE X 323 0.566 -7.329 -0.131 1.00 13.13 C ATOM 199 C PHE X 323 -0.208 -7.906 -1.340 1.00 11.23 C ATOM 200 O PHE X 323 -1.436 -8.063 -1.272 1.00 64.41 O ATOM 201 CB PHE X 323 0.080 -5.886 0.207 1.00 2.41 C ATOM 202 CG PHE X 323 0.406 -5.435 1.641 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.729 -5.276 2.070 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.610 -5.183 2.568 1.00 24.52 C ATOM 205 CE1 PHE X 323 2.012 -4.883 3.366 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.315 -4.790 3.857 1.00 0.24 C ATOM 207 CZ PHE X 323 0.992 -4.640 4.256 1.00 3.11 C ATOM 0 H PHE X 323 2.398 -6.431 -0.654 1.00 43.23 H new ATOM 0 HA PHE X 323 0.356 -7.981 0.717 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.535 -5.187 -0.495 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -0.998 -5.832 0.057 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.539 -5.462 1.381 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.642 -5.298 2.270 1.00 24.52 H new ATOM 0 HE1 PHE X 323 3.039 -4.766 3.680 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.115 -4.599 4.557 1.00 0.24 H new ATOM 0 HZ PHE X 323 1.217 -4.332 5.266 1.00 3.11 H new ATOM 217 N ALA X 324 0.510 -8.205 -2.443 1.00 61.52 N ATOM 218 CA ALA X 324 -0.056 -8.963 -3.571 1.00 52.34 C ATOM 219 C ALA X 324 -0.323 -10.413 -3.106 1.00 3.52 C ATOM 220 O ALA X 324 0.564 -11.047 -2.514 1.00 41.33 O ATOM 221 CB ALA X 324 0.889 -8.911 -4.785 1.00 1.02 C ATOM 0 H ALA X 324 1.484 -7.931 -2.573 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.999 -8.518 -3.889 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.454 -9.477 -5.609 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.031 -7.875 -5.091 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.852 -9.345 -4.515 1.00 1.02 H new ATOM 227 N ARG X 325 -1.556 -10.903 -3.363 1.00 62.31 N ATOM 228 CA ARG X 325 -2.086 -12.147 -2.757 1.00 51.02 C ATOM 229 C ARG X 325 -1.179 -13.366 -3.054 1.00 40.43 C ATOM 230 O ARG X 325 -0.834 -13.631 -4.216 1.00 11.44 O ATOM 231 CB ARG X 325 -3.546 -12.417 -3.234 1.00 60.22 C ATOM 232 CG ARG X 325 -4.299 -13.462 -2.380 1.00 41.54 C ATOM 233 CD ARG X 325 -5.733 -13.724 -2.874 1.00 5.13 C ATOM 234 NE ARG X 325 -6.528 -14.513 -1.914 1.00 72.25 N ATOM 235 CZ ARG X 325 -6.528 -15.849 -1.808 1.00 21.33 C ATOM 236 NH1 ARG X 325 -5.785 -16.605 -2.602 1.00 0.12 N ATOM 237 NH2 ARG X 325 -7.271 -16.419 -0.877 1.00 63.32 N ATOM 0 H ARG X 325 -2.213 -10.448 -3.997 1.00 62.31 H new ATOM 0 HA ARG X 325 -2.095 -12.003 -1.677 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -4.102 -11.480 -3.218 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -3.523 -12.757 -4.269 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -3.742 -14.399 -2.388 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -4.334 -13.120 -1.346 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -6.231 -12.771 -3.056 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -5.694 -14.251 -3.828 1.00 5.13 H new ATOM 0 HE ARG X 325 -7.131 -13.996 -1.274 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -5.196 -16.172 -3.313 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -5.802 -17.620 -2.502 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -7.834 -15.844 -0.251 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -7.282 -17.435 -0.784 1.00 63.32 H new ATOM 251 N GLY X 326 -0.795 -14.086 -1.983 1.00 23.35 N ATOM 252 CA GLY X 326 0.139 -15.217 -2.070 1.00 31.14 C ATOM 253 C GLY X 326 1.573 -14.829 -1.706 1.00 25.12 C ATOM 254 O GLY X 326 2.478 -15.671 -1.767 1.00 22.34 O ATOM 0 H GLY X 326 -1.125 -13.898 -1.036 1.00 23.35 H new ATOM 0 HA2 GLY X 326 -0.197 -16.012 -1.405 1.00 31.14 H new ATOM 0 HA3 GLY X 326 0.122 -15.620 -3.083 1.00 31.14 H new ATOM 258 N GLY X 327 1.778 -13.541 -1.333 1.00 24.21 N ATOM 259 CA GLY X 327 3.102 -13.027 -0.936 1.00 41.21 C ATOM 260 C GLY X 327 3.374 -13.227 0.545 1.00 0.32 C ATOM 261 O GLY X 327 2.954 -14.237 1.125 1.00 73.31 O ATOM 0 H GLY X 327 1.037 -12.841 -1.301 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.875 -13.531 -1.517 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.165 -11.965 -1.175 1.00 41.21 H new ATOM 265 N THR X 328 4.102 -12.282 1.158 1.00 74.45 N ATOM 266 CA THR X 328 4.339 -12.271 2.607 1.00 52.02 C ATOM 267 C THR X 328 3.155 -11.588 3.322 1.00 34.32 C ATOM 268 O THR X 328 2.690 -12.036 4.376 1.00 44.13 O ATOM 269 CB THR X 328 5.669 -11.519 2.944 1.00 65.34 C ATOM 270 OG1 THR X 328 5.600 -10.164 2.469 1.00 51.24 O ATOM 271 CG2 THR X 328 6.899 -12.208 2.321 1.00 24.43 C ATOM 0 H THR X 328 4.542 -11.506 0.663 1.00 74.45 H new ATOM 0 HA THR X 328 4.428 -13.301 2.953 1.00 52.02 H new ATOM 0 HB THR X 328 5.783 -11.536 4.028 1.00 65.34 H new ATOM 0 HG1 THR X 328 5.722 -9.547 3.221 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.799 -11.651 2.582 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.979 -13.226 2.703 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.790 -12.235 1.237 1.00 24.43 H new ATOM 279 N GLY X 329 2.690 -10.481 2.719 1.00 42.43 N ATOM 280 CA GLY X 329 1.583 -9.680 3.246 1.00 12.44 C ATOM 281 C GLY X 329 2.031 -8.633 4.254 1.00 3.30 C ATOM 282 O GLY X 329 1.226 -7.807 4.679 1.00 41.43 O ATOM 0 H GLY X 329 3.077 -10.118 1.848 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.075 -9.185 2.419 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.856 -10.341 3.717 1.00 12.44 H new ATOM 286 N PHE X 330 3.315 -8.689 4.655 1.00 64.43 N ATOM 287 CA PHE X 330 3.948 -7.720 5.556 1.00 60.34 C ATOM 288 C PHE X 330 5.051 -6.983 4.794 1.00 52.13 C ATOM 289 O PHE X 330 5.944 -7.635 4.256 1.00 51.01 O ATOM 290 CB PHE X 330 4.534 -8.457 6.797 1.00 24.40 C ATOM 291 CG PHE X 330 5.232 -7.536 7.809 1.00 20.54 C ATOM 292 CD1 PHE X 330 4.483 -6.707 8.648 1.00 13.34 C ATOM 293 CD2 PHE X 330 6.627 -7.492 7.916 1.00 12.42 C ATOM 294 CE1 PHE X 330 5.101 -5.865 9.552 1.00 71.43 C ATOM 295 CE2 PHE X 330 7.243 -6.648 8.823 1.00 12.45 C ATOM 296 CZ PHE X 330 6.480 -5.837 9.641 1.00 14.02 C ATOM 0 H PHE X 330 3.951 -9.427 4.352 1.00 64.43 H new ATOM 0 HA PHE X 330 3.211 -6.998 5.906 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.728 -8.989 7.303 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.246 -9.208 6.456 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.405 -6.725 8.589 1.00 13.34 H new ATOM 0 HD2 PHE X 330 7.230 -8.125 7.282 1.00 12.42 H new ATOM 0 HE1 PHE X 330 4.506 -5.228 10.190 1.00 71.43 H new ATOM 0 HE2 PHE X 330 8.321 -6.623 8.892 1.00 12.45 H new ATOM 0 HZ PHE X 330 6.962 -5.181 10.351 1.00 14.02 H new ATOM 306 N CYS X 331 4.985 -5.647 4.740 1.00 15.04 N ATOM 307 CA CYS X 331 6.106 -4.822 4.265 1.00 3.22 C ATOM 308 C CYS X 331 7.140 -4.676 5.401 1.00 1.03 C ATOM 309 O CYS X 331 6.744 -4.338 6.525 1.00 52.24 O ATOM 310 CB CYS X 331 5.605 -3.436 3.805 1.00 40.12 C ATOM 311 SG CYS X 331 4.662 -3.460 2.257 1.00 41.23 S ATOM 0 H CYS X 331 4.164 -5.111 5.020 1.00 15.04 H new ATOM 0 HA CYS X 331 6.575 -5.307 3.409 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.981 -3.009 4.590 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.463 -2.774 3.684 1.00 40.12 H new ATOM 0 HG CYS X 331 3.713 -4.344 2.341 1.00 41.23 H new ATOM 316 N PRO X 332 8.471 -4.931 5.136 1.00 60.21 N ATOM 317 CA PRO X 332 9.548 -4.796 6.167 1.00 40.42 C ATOM 318 C PRO X 332 9.601 -3.401 6.826 1.00 65.51 C ATOM 319 O PRO X 332 10.082 -3.248 7.954 1.00 3.44 O ATOM 320 CB PRO X 332 10.845 -5.090 5.370 1.00 60.13 C ATOM 321 CG PRO X 332 10.390 -5.942 4.218 1.00 62.31 C ATOM 322 CD PRO X 332 9.028 -5.398 3.834 1.00 23.20 C ATOM 0 HA PRO X 332 9.384 -5.471 7.007 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.315 -4.170 5.023 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.579 -5.611 5.984 1.00 60.13 H new ATOM 0 HG2 PRO X 332 11.088 -5.881 3.383 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.328 -6.992 4.505 1.00 62.31 H new ATOM 0 HD2 PRO X 332 9.108 -4.583 3.114 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.401 -6.165 3.379 1.00 23.20 H new ATOM 330 N TYR X 333 9.103 -2.400 6.093 1.00 23.43 N ATOM 331 CA TYR X 333 8.998 -1.016 6.567 1.00 4.35 C ATOM 332 C TYR X 333 7.898 -0.908 7.643 1.00 12.03 C ATOM 333 O TYR X 333 8.100 -0.293 8.695 1.00 20.54 O ATOM 334 CB TYR X 333 8.676 -0.086 5.371 1.00 12.04 C ATOM 335 CG TYR X 333 9.602 -0.274 4.157 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.156 -0.901 2.982 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.925 0.161 4.193 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.000 -1.072 1.899 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.768 -0.010 3.113 1.00 54.21 C ATOM 340 CZ TYR X 333 11.305 -0.627 1.971 1.00 2.41 C ATOM 341 OH TYR X 333 12.146 -0.788 0.888 1.00 24.31 O ATOM 0 H TYR X 333 8.757 -2.530 5.142 1.00 23.43 H new ATOM 0 HA TYR X 333 9.946 -0.711 7.011 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.646 -0.259 5.058 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.738 0.950 5.704 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.138 -1.255 2.923 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.299 0.642 5.085 1.00 63.51 H new ATOM 0 HE1 TYR X 333 9.639 -1.552 1.001 1.00 55.41 H new ATOM 0 HE2 TYR X 333 12.789 0.339 3.163 1.00 54.21 H new ATOM 0 HH TYR X 333 13.029 -0.420 1.102 1.00 24.31 H new ATOM 351 N GLY X 334 6.746 -1.547 7.368 1.00 74.52 N ATOM 352 CA GLY X 334 5.576 -1.479 8.244 1.00 55.33 C ATOM 353 C GLY X 334 4.653 -0.327 7.873 1.00 53.34 C ATOM 354 O GLY X 334 4.175 -0.260 6.730 1.00 22.43 O ATOM 0 H GLY X 334 6.607 -2.120 6.536 1.00 74.52 H new ATOM 0 HA2 GLY X 334 5.025 -2.418 8.187 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.903 -1.363 9.277 1.00 55.33 H new ATOM 358 N LEU X 335 4.414 0.587 8.833 1.00 12.54 N ATOM 359 CA LEU X 335 3.541 1.766 8.652 1.00 4.42 C ATOM 360 C LEU X 335 4.240 2.844 7.797 1.00 43.42 C ATOM 361 O LEU X 335 3.578 3.616 7.087 1.00 35.31 O ATOM 362 CB LEU X 335 3.122 2.337 10.036 1.00 14.14 C ATOM 363 CG LEU X 335 2.163 3.583 10.033 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.822 3.278 9.326 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.923 4.089 11.467 1.00 75.42 C ATOM 0 H LEU X 335 4.825 0.528 9.765 1.00 12.54 H new ATOM 0 HA LEU X 335 2.642 1.455 8.120 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.639 1.539 10.600 1.00 14.14 H new ATOM 0 HB3 LEU X 335 4.027 2.608 10.579 1.00 14.14 H new ATOM 0 HG LEU X 335 2.656 4.372 9.465 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.190 4.166 9.347 1.00 71.21 H new ATOM 0 HD12 LEU X 335 1.013 2.992 8.292 1.00 71.21 H new ATOM 0 HD13 LEU X 335 0.317 2.461 9.841 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.257 4.951 11.442 1.00 75.42 H new ATOM 0 HD22 LEU X 335 1.468 3.296 12.061 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.874 4.378 11.915 1.00 75.42 H new ATOM 377 N ARG X 336 5.582 2.868 7.851 1.00 4.41 N ATOM 378 CA ARG X 336 6.412 3.820 7.077 1.00 64.22 C ATOM 379 C ARG X 336 6.679 3.318 5.631 1.00 0.30 C ATOM 380 O ARG X 336 7.574 3.835 4.942 1.00 52.02 O ATOM 381 CB ARG X 336 7.744 4.079 7.829 1.00 23.12 C ATOM 382 CG ARG X 336 8.621 2.825 8.021 1.00 61.43 C ATOM 383 CD ARG X 336 9.812 3.038 8.967 1.00 71.53 C ATOM 384 NE ARG X 336 10.534 1.772 9.210 1.00 3.12 N ATOM 385 CZ ARG X 336 10.700 1.190 10.405 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.199 1.750 11.507 1.00 62.11 N ATOM 387 NH2 ARG X 336 11.349 0.039 10.490 1.00 61.12 N ATOM 0 H ARG X 336 6.127 2.230 8.431 1.00 4.41 H new ATOM 0 HA ARG X 336 5.861 4.756 6.987 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.317 4.828 7.282 1.00 23.12 H new ATOM 0 HB3 ARG X 336 7.518 4.503 8.807 1.00 23.12 H new ATOM 0 HG2 ARG X 336 8.002 2.016 8.409 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.995 2.502 7.049 1.00 61.43 H new ATOM 0 HD2 ARG X 336 10.494 3.772 8.538 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.459 3.446 9.914 1.00 71.53 H new ATOM 0 HE ARG X 336 10.940 1.302 8.401 1.00 3.12 H new ATOM 0 HH11 ARG X 336 9.685 2.629 11.444 1.00 62.11 H new ATOM 0 HH12 ARG X 336 10.330 1.300 12.413 1.00 62.11 H new ATOM 0 HH21 ARG X 336 11.720 -0.401 9.648 1.00 61.12 H new ATOM 0 HH22 ARG X 336 11.478 -0.408 11.398 1.00 61.12 H new ATOM 401 N CYS X 337 5.915 2.307 5.179 1.00 42.44 N ATOM 402 CA CYS X 337 5.913 1.894 3.775 1.00 2.33 C ATOM 403 C CYS X 337 5.202 2.969 2.946 1.00 43.43 C ATOM 404 O CYS X 337 4.009 3.230 3.161 1.00 20.10 O ATOM 405 CB CYS X 337 5.202 0.537 3.627 1.00 74.14 C ATOM 406 SG CYS X 337 5.086 -0.066 1.918 1.00 15.14 S ATOM 0 H CYS X 337 5.290 1.762 5.774 1.00 42.44 H new ATOM 0 HA CYS X 337 6.937 1.781 3.418 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.731 -0.204 4.226 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.196 0.620 4.039 1.00 74.14 H new ATOM 0 HG CYS X 337 5.115 -1.366 1.913 1.00 15.14 H new ATOM 411 N GLU X 338 5.949 3.601 2.029 1.00 34.14 N ATOM 412 CA GLU X 338 5.409 4.645 1.140 1.00 23.31 C ATOM 413 C GLU X 338 4.401 4.039 0.157 1.00 62.13 C ATOM 414 O GLU X 338 3.420 4.691 -0.212 1.00 13.31 O ATOM 415 CB GLU X 338 6.542 5.361 0.363 1.00 12.21 C ATOM 416 CG GLU X 338 7.426 4.420 -0.489 1.00 24.52 C ATOM 417 CD GLU X 338 8.335 5.145 -1.487 1.00 34.20 C ATOM 418 OE1 GLU X 338 8.325 4.799 -2.688 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.043 6.090 -1.081 1.00 41.04 O ATOM 0 H GLU X 338 6.939 3.406 1.882 1.00 34.14 H new ATOM 0 HA GLU X 338 4.902 5.384 1.761 1.00 23.31 H new ATOM 0 HB2 GLU X 338 6.099 6.113 -0.290 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.176 5.890 1.075 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.044 3.818 0.177 1.00 24.52 H new ATOM 0 HG3 GLU X 338 6.782 3.731 -1.035 1.00 24.52 H new ATOM 426 N PHE X 339 4.674 2.779 -0.252 1.00 14.42 N ATOM 427 CA PHE X 339 3.817 2.008 -1.152 1.00 1.05 C ATOM 428 C PHE X 339 2.474 1.750 -0.447 1.00 62.15 C ATOM 429 O PHE X 339 2.396 0.940 0.492 1.00 54.23 O ATOM 430 CB PHE X 339 4.511 0.676 -1.552 1.00 31.22 C ATOM 431 CG PHE X 339 5.910 0.856 -2.156 1.00 32.51 C ATOM 432 CD1 PHE X 339 7.056 0.804 -1.352 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.078 1.095 -3.523 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.314 0.992 -1.893 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.340 1.277 -4.061 1.00 32.23 C ATOM 436 CZ PHE X 339 8.456 1.226 -3.247 1.00 22.13 C ATOM 0 H PHE X 339 5.508 2.272 0.043 1.00 14.42 H new ATOM 0 HA PHE X 339 3.637 2.568 -2.070 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.587 0.039 -0.671 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.881 0.152 -2.271 1.00 31.22 H new ATOM 0 HD1 PHE X 339 6.955 0.614 -0.294 1.00 12.35 H new ATOM 0 HD2 PHE X 339 5.212 1.138 -4.167 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.186 0.956 -1.257 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.453 1.459 -5.119 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.439 1.369 -3.670 1.00 22.13 H new ATOM 446 N VAL X 340 1.448 2.497 -0.882 1.00 51.32 N ATOM 447 CA VAL X 340 0.134 2.523 -0.231 1.00 45.13 C ATOM 448 C VAL X 340 -0.572 1.165 -0.375 1.00 44.32 C ATOM 449 O VAL X 340 -0.690 0.616 -1.479 1.00 2.03 O ATOM 450 CB VAL X 340 -0.754 3.686 -0.796 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.180 3.678 -0.198 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.077 5.059 -0.570 1.00 64.22 C ATOM 0 H VAL X 340 1.509 3.103 -1.700 1.00 51.32 H new ATOM 0 HA VAL X 340 0.287 2.712 0.832 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.852 3.517 -1.868 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.756 4.502 -0.620 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.669 2.733 -0.436 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.121 3.793 0.884 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.713 5.849 -0.971 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.072 5.220 0.498 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.887 5.077 -1.078 1.00 64.22 H new ATOM 462 N HIS X 341 -1.017 0.645 0.771 1.00 2.12 N ATOM 463 CA HIS X 341 -1.622 -0.679 0.890 1.00 2.31 C ATOM 464 C HIS X 341 -3.102 -0.623 0.461 1.00 43.14 C ATOM 465 O HIS X 341 -3.760 0.414 0.632 1.00 63.54 O ATOM 466 CB HIS X 341 -1.455 -1.175 2.357 1.00 64.31 C ATOM 467 CG HIS X 341 -0.022 -1.180 2.830 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.384 -0.783 4.085 1.00 1.10 N ATOM 469 CD2 HIS X 341 1.103 -1.530 2.167 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.718 -0.893 4.143 1.00 14.20 C ATOM 471 NE2 HIS X 341 2.209 -1.346 2.994 1.00 0.33 N ATOM 0 H HIS X 341 -0.965 1.144 1.659 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.124 -1.388 0.229 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.045 -0.539 3.017 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.860 -2.183 2.440 1.00 64.31 H new ATOM 0 HD2 HIS X 341 1.139 -1.896 1.152 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.315 -0.646 5.008 1.00 14.20 H new ATOM 0 HE2 HIS X 341 3.188 -1.522 2.766 1.00 0.33 H new ATOM 479 N PRO X 342 -3.664 -1.748 -0.090 1.00 14.14 N ATOM 480 CA PRO X 342 -5.042 -1.769 -0.640 1.00 0.44 C ATOM 481 C PRO X 342 -6.126 -1.836 0.461 1.00 3.13 C ATOM 482 O PRO X 342 -7.321 -1.804 0.162 1.00 53.25 O ATOM 483 CB PRO X 342 -5.037 -3.042 -1.516 1.00 1.03 C ATOM 484 CG PRO X 342 -4.104 -3.975 -0.800 1.00 51.23 C ATOM 485 CD PRO X 342 -3.017 -3.093 -0.200 1.00 24.40 C ATOM 0 HA PRO X 342 -5.288 -0.860 -1.189 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -6.036 -3.468 -1.605 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.690 -2.829 -2.527 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.628 -4.533 -0.024 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.679 -4.707 -1.487 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.695 -3.462 0.774 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.133 -3.060 -0.836 1.00 24.40 H new