USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 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 -137:sc= -2.41! USER MOD Set 1.2: X 322 ASN : amide:sc= -0.0622 K(o=-4,f=-6.4!) USER MOD Set 1.3: X 331 CYS SG : rot 56:sc= 0.152! USER MOD Set 1.4: X 337 CYS SG : rot 127:sc= 0.171 USER MOD Set 1.5: X 341 HIS :FLIP no HE2:sc= -1.9! C(o=-7.3!,f=-4!) USER MOD Single : X 318 LYS NZ :NH3+ 169:sc=-0.00989 (180deg=-0.146) USER MOD Single : X 321 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0382) USER MOD Single : X 328 THR OG1 : rot 136:sc= 0.421 USER MOD Single : X 333 TYR OH : rot 89:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.530 2.820 -4.933 1.00 52.32 N ATOM 111 CA LYS X 318 1.342 1.702 -5.442 1.00 14.22 C ATOM 112 C LYS X 318 1.062 0.449 -4.605 1.00 61.43 C ATOM 113 O LYS X 318 1.422 0.419 -3.431 1.00 74.12 O ATOM 114 CB LYS X 318 2.862 2.034 -5.364 1.00 43.24 C ATOM 115 CG LYS X 318 3.296 3.320 -6.095 1.00 51.23 C ATOM 116 CD LYS X 318 4.826 3.554 -5.990 1.00 33.32 C ATOM 117 CE LYS X 318 5.268 4.909 -6.562 1.00 45.52 C ATOM 118 NZ LYS X 318 4.689 6.050 -5.805 1.00 3.40 N ATOM 0 HA LYS X 318 1.075 1.531 -6.485 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.145 2.120 -4.315 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.422 1.195 -5.777 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.009 3.256 -7.145 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.768 4.174 -5.672 1.00 51.23 H new ATOM 0 HD2 LYS X 318 5.126 3.492 -4.944 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.347 2.756 -6.519 1.00 33.32 H new ATOM 0 HE2 LYS X 318 6.356 4.974 -6.540 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.966 4.977 -7.607 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 5.153 6.933 -6.099 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.669 6.113 -5.999 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.839 5.903 -4.787 1.00 3.40 H new ATOM 132 N LEU X 319 0.420 -0.568 -5.203 1.00 52.45 N ATOM 133 CA LEU X 319 0.212 -1.875 -4.550 1.00 44.11 C ATOM 134 C LEU X 319 1.572 -2.507 -4.178 1.00 64.21 C ATOM 135 O LEU X 319 2.450 -2.654 -5.039 1.00 54.01 O ATOM 136 CB LEU X 319 -0.603 -2.829 -5.474 1.00 33.14 C ATOM 137 CG LEU X 319 -0.746 -4.319 -4.998 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.400 -4.424 -3.602 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.508 -5.173 -6.044 1.00 12.40 C ATOM 0 H LEU X 319 0.033 -0.511 -6.145 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.361 -1.719 -3.636 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.603 -2.413 -5.595 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.136 -2.830 -6.459 1.00 33.14 H new ATOM 0 HG LEU X 319 0.262 -4.723 -4.907 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.478 -5.473 -3.315 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.788 -3.893 -2.873 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.395 -3.981 -3.632 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.591 -6.199 -5.685 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.505 -4.760 -6.194 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.964 -5.161 -6.989 1.00 12.40 H new ATOM 151 N CYS X 320 1.723 -2.850 -2.888 1.00 74.44 N ATOM 152 CA CYS X 320 2.951 -3.435 -2.352 1.00 41.43 C ATOM 153 C CYS X 320 3.228 -4.825 -2.950 1.00 0.10 C ATOM 154 O CYS X 320 2.361 -5.710 -2.920 1.00 21.21 O ATOM 155 CB CYS X 320 2.866 -3.526 -0.815 1.00 22.52 C ATOM 156 SG CYS X 320 2.649 -1.912 -0.001 1.00 60.24 S ATOM 0 H CYS X 320 0.990 -2.726 -2.189 1.00 74.44 H new ATOM 0 HA CYS X 320 3.779 -2.784 -2.632 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.034 -4.176 -0.543 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.774 -3.996 -0.436 1.00 22.52 H new ATOM 0 HG CYS X 320 3.421 -1.845 1.043 1.00 60.24 H new ATOM 161 N LYS X 321 4.446 -4.985 -3.485 1.00 61.45 N ATOM 162 CA LYS X 321 4.993 -6.286 -3.926 1.00 24.43 C ATOM 163 C LYS X 321 5.185 -7.233 -2.720 1.00 24.32 C ATOM 164 O LYS X 321 5.289 -8.454 -2.875 1.00 2.01 O ATOM 165 CB LYS X 321 6.336 -6.054 -4.672 1.00 22.41 C ATOM 166 CG LYS X 321 7.403 -5.282 -3.851 1.00 32.21 C ATOM 167 CD LYS X 321 8.696 -4.995 -4.658 1.00 24.21 C ATOM 168 CE LYS X 321 9.732 -4.184 -3.859 1.00 14.43 C ATOM 169 NZ LYS X 321 10.178 -4.900 -2.636 1.00 2.03 N ATOM 0 H LYS X 321 5.091 -4.208 -3.628 1.00 61.45 H new ATOM 0 HA LYS X 321 4.288 -6.761 -4.608 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.748 -7.021 -4.961 1.00 22.41 H new ATOM 0 HB3 LYS X 321 6.136 -5.504 -5.592 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.978 -4.339 -3.509 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.657 -5.859 -2.962 1.00 32.21 H new ATOM 0 HD2 LYS X 321 9.142 -5.940 -4.968 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.438 -4.451 -5.567 1.00 24.21 H new ATOM 0 HE2 LYS X 321 10.595 -3.975 -4.492 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.302 -3.222 -3.579 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.947 -4.367 -2.183 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.380 -4.987 -1.974 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.519 -5.848 -2.894 1.00 2.03 H new ATOM 183 N ASN X 322 5.232 -6.624 -1.525 1.00 11.13 N ATOM 184 CA ASN X 322 5.307 -7.323 -0.236 1.00 33.21 C ATOM 185 C ASN X 322 3.971 -8.043 0.035 1.00 23.53 C ATOM 186 O ASN X 322 3.945 -9.221 0.384 1.00 54.12 O ATOM 187 CB ASN X 322 5.575 -6.290 0.891 1.00 24.33 C ATOM 188 CG ASN X 322 6.685 -5.292 0.557 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.428 -4.229 -0.020 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.909 -5.623 0.915 1.00 42.42 N ATOM 0 H ASN X 322 5.219 -5.609 -1.428 1.00 11.13 H new ATOM 0 HA ASN X 322 6.115 -8.054 -0.262 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.655 -5.742 1.096 1.00 24.33 H new ATOM 0 HB3 ASN X 322 5.840 -6.822 1.805 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.686 -4.993 0.718 1.00 42.42 H new ATOM 0 HD22 ASN X 322 8.079 -6.510 1.389 1.00 42.42 H new ATOM 197 N PHE X 323 2.864 -7.306 -0.219 1.00 43.23 N ATOM 198 CA PHE X 323 1.476 -7.784 -0.008 1.00 13.13 C ATOM 199 C PHE X 323 0.995 -8.646 -1.194 1.00 11.23 C ATOM 200 O PHE X 323 -0.044 -9.310 -1.105 1.00 64.41 O ATOM 201 CB PHE X 323 0.511 -6.569 0.215 1.00 2.41 C ATOM 202 CG PHE X 323 0.514 -5.970 1.634 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.704 -5.747 2.327 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.684 -5.633 2.274 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.695 -5.216 3.607 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.688 -5.099 3.550 1.00 0.24 C ATOM 207 CZ PHE X 323 0.500 -4.893 4.217 1.00 3.11 C ATOM 0 H PHE X 323 2.909 -6.353 -0.580 1.00 43.23 H new ATOM 0 HA PHE X 323 1.466 -8.410 0.885 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.775 -5.783 -0.493 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -0.504 -6.885 -0.025 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.646 -5.992 1.859 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.622 -5.793 1.763 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.627 -5.054 4.129 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.624 -4.843 4.024 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.496 -4.480 5.215 1.00 3.11 H new ATOM 217 N ALA X 324 1.746 -8.604 -2.306 1.00 61.52 N ATOM 218 CA ALA X 324 1.493 -9.452 -3.476 1.00 52.34 C ATOM 219 C ALA X 324 1.881 -10.910 -3.142 1.00 3.52 C ATOM 220 O ALA X 324 3.038 -11.180 -2.794 1.00 41.33 O ATOM 221 CB ALA X 324 2.267 -8.911 -4.693 1.00 1.02 C ATOM 0 H ALA X 324 2.545 -7.980 -2.417 1.00 61.52 H new ATOM 0 HA ALA X 324 0.434 -9.436 -3.732 1.00 52.34 H new ATOM 0 HB1 ALA X 324 2.074 -9.546 -5.558 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.940 -7.894 -4.909 1.00 1.02 H new ATOM 0 HB3 ALA X 324 3.335 -8.910 -4.474 1.00 1.02 H new ATOM 227 N ARG X 325 0.896 -11.831 -3.236 1.00 62.31 N ATOM 228 CA ARG X 325 1.041 -13.232 -2.775 1.00 51.02 C ATOM 229 C ARG X 325 2.094 -14.009 -3.580 1.00 40.43 C ATOM 230 O ARG X 325 2.257 -13.810 -4.790 1.00 11.44 O ATOM 231 CB ARG X 325 -0.344 -13.969 -2.754 1.00 60.22 C ATOM 232 CG ARG X 325 -1.009 -14.025 -1.352 1.00 41.54 C ATOM 233 CD ARG X 325 -1.183 -12.638 -0.710 1.00 5.13 C ATOM 234 NE ARG X 325 -1.534 -12.727 0.719 1.00 72.25 N ATOM 235 CZ ARG X 325 -1.600 -11.688 1.557 1.00 21.33 C ATOM 236 NH1 ARG X 325 -1.367 -10.449 1.138 1.00 0.12 N ATOM 237 NH2 ARG X 325 -1.894 -11.888 2.830 1.00 63.32 N ATOM 0 H ARG X 325 -0.021 -11.625 -3.633 1.00 62.31 H new ATOM 0 HA ARG X 325 1.409 -13.194 -1.750 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -1.021 -13.468 -3.446 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -0.208 -14.986 -3.121 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -1.984 -14.504 -1.438 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -0.404 -14.650 -0.695 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -0.260 -12.070 -0.821 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -1.961 -12.089 -1.240 1.00 5.13 H new ATOM 0 HE ARG X 325 -1.742 -13.651 1.097 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -1.133 -10.277 0.160 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -1.423 -9.670 1.794 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -2.070 -12.833 3.170 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -1.945 -11.097 3.472 1.00 63.32 H new ATOM 251 N GLY X 326 2.770 -14.926 -2.871 1.00 23.35 N ATOM 252 CA GLY X 326 4.002 -15.562 -3.333 1.00 31.14 C ATOM 253 C GLY X 326 5.218 -15.045 -2.570 1.00 25.12 C ATOM 254 O GLY X 326 6.357 -15.419 -2.876 1.00 22.34 O ATOM 0 H GLY X 326 2.469 -15.247 -1.951 1.00 23.35 H new ATOM 0 HA2 GLY X 326 3.924 -16.642 -3.207 1.00 31.14 H new ATOM 0 HA3 GLY X 326 4.133 -15.374 -4.399 1.00 31.14 H new ATOM 258 N GLY X 327 4.962 -14.179 -1.562 1.00 24.21 N ATOM 259 CA GLY X 327 6.004 -13.587 -0.724 1.00 41.21 C ATOM 260 C GLY X 327 5.643 -13.632 0.756 1.00 0.32 C ATOM 261 O GLY X 327 4.960 -14.564 1.203 1.00 73.31 O ATOM 0 H GLY X 327 4.020 -13.877 -1.315 1.00 24.21 H new ATOM 0 HA2 GLY X 327 6.943 -14.118 -0.884 1.00 41.21 H new ATOM 0 HA3 GLY X 327 6.167 -12.552 -1.026 1.00 41.21 H new ATOM 265 N THR X 328 6.093 -12.622 1.514 1.00 74.45 N ATOM 266 CA THR X 328 5.886 -12.545 2.974 1.00 52.02 C ATOM 267 C THR X 328 4.441 -12.125 3.329 1.00 34.32 C ATOM 268 O THR X 328 3.866 -12.595 4.316 1.00 44.13 O ATOM 269 CB THR X 328 6.890 -11.529 3.609 1.00 65.34 C ATOM 270 OG1 THR X 328 6.735 -10.243 2.982 1.00 51.24 O ATOM 271 CG2 THR X 328 8.349 -12.000 3.457 1.00 24.43 C ATOM 0 H THR X 328 6.613 -11.831 1.134 1.00 74.45 H new ATOM 0 HA THR X 328 6.060 -13.542 3.379 1.00 52.02 H new ATOM 0 HB THR X 328 6.667 -11.459 4.674 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.744 -9.542 3.667 1.00 51.24 H new ATOM 0 HG21 THR X 328 9.017 -11.268 3.911 1.00 24.43 H new ATOM 0 HG22 THR X 328 8.474 -12.962 3.954 1.00 24.43 H new ATOM 0 HG23 THR X 328 8.589 -12.104 2.399 1.00 24.43 H new ATOM 279 N GLY X 329 3.885 -11.213 2.514 1.00 42.43 N ATOM 280 CA GLY X 329 2.603 -10.559 2.806 1.00 12.44 C ATOM 281 C GLY X 329 2.778 -9.340 3.714 1.00 3.30 C ATOM 282 O GLY X 329 1.837 -8.579 3.934 1.00 41.43 O ATOM 0 H GLY X 329 4.311 -10.911 1.638 1.00 42.43 H new ATOM 0 HA2 GLY X 329 2.131 -10.252 1.873 1.00 12.44 H new ATOM 0 HA3 GLY X 329 1.931 -11.273 3.282 1.00 12.44 H new ATOM 286 N PHE X 330 4.009 -9.144 4.223 1.00 64.43 N ATOM 287 CA PHE X 330 4.352 -8.074 5.169 1.00 60.34 C ATOM 288 C PHE X 330 5.339 -7.086 4.525 1.00 52.13 C ATOM 289 O PHE X 330 6.329 -7.508 3.912 1.00 51.01 O ATOM 290 CB PHE X 330 4.951 -8.695 6.464 1.00 24.40 C ATOM 291 CG PHE X 330 5.317 -7.671 7.547 1.00 20.54 C ATOM 292 CD1 PHE X 330 6.643 -7.453 7.928 1.00 13.34 C ATOM 293 CD2 PHE X 330 4.325 -6.912 8.167 1.00 12.42 C ATOM 294 CE1 PHE X 330 6.961 -6.511 8.892 1.00 71.43 C ATOM 295 CE2 PHE X 330 4.645 -5.978 9.130 1.00 12.45 C ATOM 296 CZ PHE X 330 5.960 -5.775 9.493 1.00 14.02 C ATOM 0 H PHE X 330 4.804 -9.736 3.982 1.00 64.43 H new ATOM 0 HA PHE X 330 3.449 -7.522 5.431 1.00 60.34 H new ATOM 0 HB2 PHE X 330 4.234 -9.403 6.878 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.844 -9.263 6.201 1.00 24.40 H new ATOM 0 HD1 PHE X 330 7.431 -8.027 7.464 1.00 13.34 H new ATOM 0 HD2 PHE X 330 3.292 -7.058 7.889 1.00 12.42 H new ATOM 0 HE1 PHE X 330 7.992 -6.352 9.173 1.00 71.43 H new ATOM 0 HE2 PHE X 330 3.862 -5.403 9.602 1.00 12.45 H new ATOM 0 HZ PHE X 330 6.206 -5.041 10.246 1.00 14.02 H new ATOM 306 N CYS X 331 5.065 -5.777 4.663 1.00 15.04 N ATOM 307 CA CYS X 331 6.022 -4.721 4.305 1.00 3.22 C ATOM 308 C CYS X 331 6.998 -4.521 5.476 1.00 1.03 C ATOM 309 O CYS X 331 6.537 -4.273 6.593 1.00 52.24 O ATOM 310 CB CYS X 331 5.288 -3.402 3.973 1.00 40.12 C ATOM 311 SG CYS X 331 4.243 -3.512 2.494 1.00 41.23 S ATOM 0 H CYS X 331 4.178 -5.425 5.024 1.00 15.04 H new ATOM 0 HA CYS X 331 6.575 -5.019 3.415 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.671 -3.114 4.824 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.024 -2.611 3.831 1.00 40.12 H new ATOM 0 HG CYS X 331 3.390 -4.483 2.637 1.00 41.23 H new ATOM 316 N PRO X 332 8.351 -4.616 5.245 1.00 60.21 N ATOM 317 CA PRO X 332 9.363 -4.474 6.331 1.00 40.42 C ATOM 318 C PRO X 332 9.356 -3.056 6.962 1.00 65.51 C ATOM 319 O PRO X 332 9.806 -2.865 8.092 1.00 3.44 O ATOM 320 CB PRO X 332 10.702 -4.775 5.602 1.00 60.13 C ATOM 321 CG PRO X 332 10.440 -4.469 4.161 1.00 62.31 C ATOM 322 CD PRO X 332 9.002 -4.865 3.924 1.00 23.20 C ATOM 0 HA PRO X 332 9.173 -5.139 7.173 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.511 -4.160 5.995 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.999 -5.815 5.736 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.597 -3.411 3.949 1.00 62.31 H new ATOM 0 HG3 PRO X 332 11.114 -5.028 3.512 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.546 -4.269 3.133 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.917 -5.910 3.625 1.00 23.20 H new ATOM 330 N TYR X 333 8.844 -2.079 6.197 1.00 23.43 N ATOM 331 CA TYR X 333 8.668 -0.683 6.651 1.00 4.35 C ATOM 332 C TYR X 333 7.451 -0.559 7.598 1.00 12.03 C ATOM 333 O TYR X 333 7.393 0.343 8.443 1.00 20.54 O ATOM 334 CB TYR X 333 8.457 0.241 5.430 1.00 12.04 C ATOM 335 CG TYR X 333 9.538 0.175 4.342 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.478 -0.776 3.319 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.611 1.067 4.334 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.445 -0.829 2.338 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.578 1.013 3.354 1.00 54.21 C ATOM 340 CZ TYR X 333 11.491 0.066 2.362 1.00 2.41 C ATOM 341 OH TYR X 333 12.459 0.014 1.385 1.00 24.31 O ATOM 0 H TYR X 333 8.537 -2.233 5.237 1.00 23.43 H new ATOM 0 HA TYR X 333 9.566 -0.386 7.192 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.497 -0.004 4.976 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.389 1.269 5.785 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.660 -1.481 3.297 1.00 25.25 H new ATOM 0 HD2 TYR X 333 10.685 1.814 5.111 1.00 63.51 H new ATOM 0 HE1 TYR X 333 10.382 -1.569 1.554 1.00 55.41 H new ATOM 0 HE2 TYR X 333 12.401 1.712 3.365 1.00 54.21 H new ATOM 0 HH TYR X 333 12.188 0.572 0.626 1.00 24.31 H new ATOM 351 N GLY X 334 6.474 -1.461 7.410 1.00 74.52 N ATOM 352 CA GLY X 334 5.238 -1.477 8.189 1.00 55.33 C ATOM 353 C GLY X 334 4.313 -0.324 7.823 1.00 53.34 C ATOM 354 O GLY X 334 3.888 -0.215 6.669 1.00 22.43 O ATOM 0 H GLY X 334 6.525 -2.200 6.709 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.720 -2.422 8.026 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.479 -1.424 9.251 1.00 55.33 H new ATOM 358 N LEU X 335 4.036 0.552 8.803 1.00 12.54 N ATOM 359 CA LEU X 335 3.226 1.771 8.609 1.00 4.42 C ATOM 360 C LEU X 335 4.024 2.828 7.807 1.00 43.42 C ATOM 361 O LEU X 335 3.454 3.695 7.145 1.00 35.31 O ATOM 362 CB LEU X 335 2.797 2.337 9.998 1.00 14.14 C ATOM 363 CG LEU X 335 1.801 3.543 9.989 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.465 3.172 9.303 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.563 4.092 11.420 1.00 75.42 C ATOM 0 H LEU X 335 4.369 0.435 9.760 1.00 12.54 H new ATOM 0 HA LEU X 335 2.332 1.522 8.038 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.345 1.527 10.570 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.696 2.642 10.533 1.00 14.14 H new ATOM 0 HG LEU X 335 2.261 4.338 9.402 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.202 4.034 9.315 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.656 2.875 8.272 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.001 2.345 9.838 1.00 71.21 H new ATOM 0 HD21 LEU X 335 0.866 4.929 11.377 1.00 75.42 H new ATOM 0 HD22 LEU X 335 1.146 3.304 12.047 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.510 4.429 11.842 1.00 75.42 H new ATOM 377 N ARG X 336 5.361 2.704 7.835 1.00 4.41 N ATOM 378 CA ARG X 336 6.291 3.646 7.171 1.00 64.22 C ATOM 379 C ARG X 336 6.558 3.219 5.708 1.00 0.30 C ATOM 380 O ARG X 336 7.548 3.646 5.097 1.00 52.02 O ATOM 381 CB ARG X 336 7.615 3.692 7.984 1.00 23.12 C ATOM 382 CG ARG X 336 7.412 3.925 9.496 1.00 61.43 C ATOM 383 CD ARG X 336 8.725 3.938 10.286 1.00 71.53 C ATOM 384 NE ARG X 336 8.486 4.112 11.732 1.00 3.12 N ATOM 385 CZ ARG X 336 9.437 4.212 12.668 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.727 4.173 12.354 1.00 62.11 N ATOM 387 NH2 ARG X 336 9.093 4.340 13.941 1.00 61.12 N ATOM 0 H ARG X 336 5.835 1.943 8.321 1.00 4.41 H new ATOM 0 HA ARG X 336 5.845 4.640 7.142 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.151 2.754 7.840 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.247 4.486 7.586 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.896 4.874 9.645 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.764 3.144 9.894 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.263 3.005 10.115 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.362 4.744 9.922 1.00 71.53 H new ATOM 0 HE ARG X 336 7.516 4.160 12.044 1.00 3.12 H new ATOM 0 HH11 ARG X 336 11.012 4.065 11.381 1.00 62.11 H new ATOM 0 HH12 ARG X 336 11.433 4.251 13.086 1.00 62.11 H new ATOM 0 HH21 ARG X 336 8.108 4.362 14.203 1.00 61.12 H new ATOM 0 HH22 ARG X 336 9.814 4.417 14.659 1.00 61.12 H new ATOM 401 N CYS X 337 5.649 2.383 5.158 1.00 42.44 N ATOM 402 CA CYS X 337 5.792 1.775 3.827 1.00 2.33 C ATOM 403 C CYS X 337 5.755 2.827 2.716 1.00 43.43 C ATOM 404 O CYS X 337 4.925 3.745 2.746 1.00 20.10 O ATOM 405 CB CYS X 337 4.693 0.711 3.606 1.00 74.14 C ATOM 406 SG CYS X 337 4.853 -0.221 2.049 1.00 15.14 S ATOM 0 H CYS X 337 4.789 2.112 5.635 1.00 42.44 H new ATOM 0 HA CYS X 337 6.768 1.291 3.784 1.00 2.33 H new ATOM 0 HB2 CYS X 337 4.711 0.009 4.439 1.00 74.14 H new ATOM 0 HB3 CYS X 337 3.720 1.202 3.624 1.00 74.14 H new ATOM 0 HG CYS X 337 4.843 -1.496 2.303 1.00 15.14 H new ATOM 411 N GLU X 338 6.687 2.696 1.762 1.00 34.14 N ATOM 412 CA GLU X 338 6.750 3.552 0.570 1.00 23.31 C ATOM 413 C GLU X 338 5.516 3.303 -0.313 1.00 62.13 C ATOM 414 O GLU X 338 4.873 4.240 -0.789 1.00 13.31 O ATOM 415 CB GLU X 338 8.042 3.246 -0.228 1.00 12.21 C ATOM 416 CG GLU X 338 9.343 3.404 0.577 1.00 24.52 C ATOM 417 CD GLU X 338 10.596 3.070 -0.251 1.00 34.20 C ATOM 418 OE1 GLU X 338 11.245 3.998 -0.777 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.911 1.871 -0.410 1.00 41.04 O ATOM 0 H GLU X 338 7.422 1.990 1.796 1.00 34.14 H new ATOM 0 HA GLU X 338 6.763 4.597 0.878 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.986 2.226 -0.607 1.00 12.21 H new ATOM 0 HB3 GLU X 338 8.084 3.906 -1.094 1.00 12.21 H new ATOM 0 HG2 GLU X 338 9.417 4.428 0.944 1.00 24.52 H new ATOM 0 HG3 GLU X 338 9.306 2.754 1.451 1.00 24.52 H new ATOM 426 N PHE X 339 5.188 2.014 -0.485 1.00 14.42 N ATOM 427 CA PHE X 339 4.070 1.560 -1.325 1.00 1.05 C ATOM 428 C PHE X 339 2.760 1.578 -0.515 1.00 62.15 C ATOM 429 O PHE X 339 2.744 1.190 0.664 1.00 54.23 O ATOM 430 CB PHE X 339 4.354 0.130 -1.848 1.00 31.22 C ATOM 431 CG PHE X 339 5.740 -0.055 -2.458 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.095 0.602 -3.635 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.687 -0.889 -1.856 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.349 0.432 -4.190 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.937 -1.057 -2.412 1.00 32.23 C ATOM 436 CZ PHE X 339 8.269 -0.398 -3.579 1.00 22.13 C ATOM 0 H PHE X 339 5.697 1.250 -0.040 1.00 14.42 H new ATOM 0 HA PHE X 339 3.966 2.234 -2.175 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.236 -0.575 -1.025 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.604 -0.125 -2.597 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.381 1.252 -4.119 1.00 12.35 H new ATOM 0 HD2 PHE X 339 6.436 -1.409 -0.943 1.00 52.03 H new ATOM 0 HE1 PHE X 339 7.610 0.948 -5.102 1.00 4.41 H new ATOM 0 HE2 PHE X 339 8.657 -1.705 -1.934 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.248 -0.531 -4.014 1.00 22.13 H new ATOM 446 N VAL X 340 1.670 2.014 -1.159 1.00 51.32 N ATOM 447 CA VAL X 340 0.344 2.119 -0.531 1.00 45.13 C ATOM 448 C VAL X 340 -0.348 0.747 -0.456 1.00 44.32 C ATOM 449 O VAL X 340 -0.389 -0.009 -1.433 1.00 2.03 O ATOM 450 CB VAL X 340 -0.564 3.157 -1.289 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.021 3.176 -0.755 1.00 21.34 C ATOM 452 CG2 VAL X 340 0.069 4.566 -1.214 1.00 64.22 C ATOM 0 H VAL X 340 1.682 2.306 -2.136 1.00 51.32 H new ATOM 0 HA VAL X 340 0.492 2.479 0.487 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.621 2.843 -2.331 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.603 3.909 -1.313 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.467 2.189 -0.878 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.018 3.443 0.302 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.566 5.278 -1.741 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.164 4.867 -0.171 1.00 64.22 H new ATOM 0 HG23 VAL X 340 1.055 4.547 -1.677 1.00 64.22 H new ATOM 462 N HIS X 341 -0.887 0.440 0.730 1.00 2.12 N ATOM 463 CA HIS X 341 -1.631 -0.801 0.986 1.00 2.31 C ATOM 464 C HIS X 341 -3.076 -0.630 0.488 1.00 43.14 C ATOM 465 O HIS X 341 -3.679 0.413 0.752 1.00 63.54 O ATOM 466 CB HIS X 341 -1.605 -1.124 2.502 1.00 64.31 C ATOM 467 CG HIS X 341 -0.217 -1.193 3.081 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.942 -1.533 2.479 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.116 -0.863 4.377 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 1.990 -1.429 3.378 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.438 -1.018 4.512 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.819 1.049 1.545 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.168 -1.631 0.453 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.175 -0.364 3.036 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -2.107 -2.076 2.670 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.033 -1.824 1.506 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.568 -0.537 5.146 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.034 -1.638 3.195 1.00 14.20 H new ATOM 479 N PRO X 342 -3.659 -1.639 -0.244 1.00 14.14 N ATOM 480 CA PRO X 342 -5.063 -1.566 -0.738 1.00 0.44 C ATOM 481 C PRO X 342 -6.092 -1.538 0.426 1.00 3.13 C ATOM 482 O PRO X 342 -7.258 -1.165 0.238 1.00 53.25 O ATOM 483 CB PRO X 342 -5.192 -2.842 -1.616 1.00 1.03 C ATOM 484 CG PRO X 342 -4.166 -3.784 -1.077 1.00 51.23 C ATOM 485 CD PRO X 342 -3.003 -2.916 -0.655 1.00 24.40 C ATOM 0 HA PRO X 342 -5.274 -0.651 -1.292 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -6.193 -3.268 -1.550 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -5.010 -2.618 -2.667 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.559 -4.351 -0.233 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.862 -4.507 -1.833 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.444 -3.364 0.167 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.299 -2.762 -1.473 1.00 24.40 H new