USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 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 138:sc= -1.18 USER MOD Set 1.2: A 358 CYS SG : rot -146:sc= -0.149 USER MOD Set 1.3: A 371 HIS : no HE2:sc= 0.184 K(o=-0.95,f=-2.7) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.192 K(o=-0.95,f=-2.8) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= -0.608 USER MOD Single : A 365 SER OG : rot 180:sc= 0 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 10.350 2.549 1.799 1.00 0.00 N ATOM 103 CA LYS A 349 9.155 1.921 1.247 1.00 0.00 C ATOM 104 C LYS A 349 8.525 2.802 0.172 1.00 0.00 C ATOM 105 O LYS A 349 7.726 3.694 0.457 1.00 0.00 O ATOM 106 CB LYS A 349 8.138 1.647 2.357 1.00 0.00 C ATOM 107 CG LYS A 349 8.677 0.767 3.472 1.00 0.00 C ATOM 108 CD LYS A 349 7.755 0.770 4.679 1.00 0.00 C ATOM 109 CE LYS A 349 8.215 -0.227 5.733 1.00 0.00 C ATOM 110 NZ LYS A 349 7.134 -0.540 6.708 1.00 0.00 N ATOM 0 HA LYS A 349 9.449 0.976 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.811 2.596 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.258 1.171 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.796 -0.253 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.666 1.117 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.723 1.770 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.740 0.526 4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 349 8.542 -1.146 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.077 0.177 6.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 7.486 -1.222 7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 6.839 0.332 7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.321 -0.949 6.205 1.00 0.00 H new ATOM 124 N PRO A 350 8.891 2.547 -1.093 1.00 0.00 N ATOM 125 CA PRO A 350 8.371 3.304 -2.235 1.00 0.00 C ATOM 126 C PRO A 350 6.897 3.017 -2.500 1.00 0.00 C ATOM 127 O PRO A 350 6.138 3.910 -2.877 1.00 0.00 O ATOM 128 CB PRO A 350 9.230 2.816 -3.405 1.00 0.00 C ATOM 129 CG PRO A 350 9.682 1.455 -3.000 1.00 0.00 C ATOM 130 CD PRO A 350 9.839 1.498 -1.505 1.00 0.00 C ATOM 0 HA PRO A 350 8.424 4.380 -2.068 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.656 2.783 -4.331 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.077 3.480 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 350 8.954 0.699 -3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.624 1.197 -3.484 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.600 0.538 -1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.861 1.743 -1.215 1.00 0.00 H new ATOM 138 N PHE A 351 6.498 1.765 -2.299 1.00 0.00 N ATOM 139 CA PHE A 351 5.114 1.360 -2.516 1.00 0.00 C ATOM 140 C PHE A 351 4.190 2.008 -1.490 1.00 0.00 C ATOM 141 O PHE A 351 4.066 1.532 -0.362 1.00 0.00 O ATOM 142 CB PHE A 351 4.989 -0.163 -2.442 1.00 0.00 C ATOM 143 CG PHE A 351 5.834 -0.884 -3.453 1.00 0.00 C ATOM 144 CD1 PHE A 351 7.138 -1.244 -3.155 1.00 0.00 C ATOM 145 CD2 PHE A 351 5.323 -1.204 -4.700 1.00 0.00 C ATOM 146 CE1 PHE A 351 7.918 -1.907 -4.084 1.00 0.00 C ATOM 147 CE2 PHE A 351 6.098 -1.867 -5.633 1.00 0.00 C ATOM 148 CZ PHE A 351 7.397 -2.220 -5.324 1.00 0.00 C ATOM 0 H PHE A 351 7.113 1.014 -1.986 1.00 0.00 H new ATOM 0 HA PHE A 351 4.815 1.695 -3.509 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.271 -0.494 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 351 3.945 -0.441 -2.588 1.00 0.00 H new ATOM 0 HD1 PHE A 351 7.550 -1.004 -2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 351 4.307 -0.932 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 351 8.934 -2.180 -3.840 1.00 0.00 H new ATOM 0 HE2 PHE A 351 5.688 -2.109 -6.603 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.004 -2.740 -6.051 1.00 0.00 H new ATOM 158 N ALA A 352 3.544 3.099 -1.890 1.00 0.00 N ATOM 159 CA ALA A 352 2.630 3.813 -1.006 1.00 0.00 C ATOM 160 C ALA A 352 1.180 3.594 -1.424 1.00 0.00 C ATOM 161 O ALA A 352 0.858 3.599 -2.613 1.00 0.00 O ATOM 162 CB ALA A 352 2.960 5.298 -0.995 1.00 0.00 C ATOM 0 H ALA A 352 3.637 3.507 -2.820 1.00 0.00 H new ATOM 0 HA ALA A 352 2.754 3.417 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.270 5.819 -0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 352 3.981 5.441 -0.642 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.865 5.699 -2.004 1.00 0.00 H new ATOM 168 N CYS A 353 0.309 3.401 -0.440 1.00 0.00 N ATOM 169 CA CYS A 353 -1.108 3.179 -0.705 1.00 0.00 C ATOM 170 C CYS A 353 -1.689 4.314 -1.543 1.00 0.00 C ATOM 171 O CYS A 353 -1.472 5.491 -1.251 1.00 0.00 O ATOM 172 CB CYS A 353 -1.880 3.054 0.610 1.00 0.00 C ATOM 173 SG CYS A 353 -3.653 2.688 0.399 1.00 0.00 S ATOM 0 H CYS A 353 0.559 3.394 0.549 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.206 2.250 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.426 2.267 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.776 3.983 1.170 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.019 1.797 1.272 1.00 0.00 H new ATOM 178 N THR A 354 -2.430 3.953 -2.586 1.00 0.00 N ATOM 179 CA THR A 354 -3.041 4.940 -3.467 1.00 0.00 C ATOM 180 C THR A 354 -4.316 5.508 -2.855 1.00 0.00 C ATOM 181 O THR A 354 -4.787 6.573 -3.255 1.00 0.00 O ATOM 182 CB THR A 354 -3.373 4.334 -4.844 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.214 3.694 -5.390 1.00 0.00 O ATOM 184 CG2 THR A 354 -3.864 5.408 -5.803 1.00 0.00 C ATOM 0 H THR A 354 -2.621 2.984 -2.841 1.00 0.00 H new ATOM 0 HA THR A 354 -2.314 5.742 -3.596 1.00 0.00 H new ATOM 0 HB THR A 354 -4.165 3.598 -4.711 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.434 3.310 -6.264 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.092 4.957 -6.769 1.00 0.00 H new ATOM 0 HG22 THR A 354 -4.763 5.874 -5.399 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.089 6.164 -5.930 1.00 0.00 H new ATOM 192 N TRP A 355 -4.870 4.792 -1.883 1.00 0.00 N ATOM 193 CA TRP A 355 -6.091 5.227 -1.214 1.00 0.00 C ATOM 194 C TRP A 355 -5.924 6.625 -0.630 1.00 0.00 C ATOM 195 O TRP A 355 -4.879 6.974 -0.082 1.00 0.00 O ATOM 196 CB TRP A 355 -6.470 4.241 -0.108 1.00 0.00 C ATOM 197 CG TRP A 355 -7.785 4.553 0.541 1.00 0.00 C ATOM 198 CD1 TRP A 355 -7.990 5.328 1.646 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.076 4.094 0.125 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.331 5.379 1.943 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.018 4.631 1.024 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.528 3.285 -0.921 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.383 4.382 0.907 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -10.883 3.038 -1.034 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.798 3.586 -0.125 1.00 0.00 C ATOM 0 H TRP A 355 -4.493 3.908 -1.541 1.00 0.00 H new ATOM 0 HA TRP A 355 -6.890 5.256 -1.955 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.509 3.235 -0.526 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.689 4.241 0.652 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.213 5.828 2.205 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.747 5.891 2.721 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -8.831 2.860 -1.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.090 4.803 1.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.243 2.412 -1.837 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -12.851 3.376 -0.242 1.00 0.00 H new ATOM 216 N PRO A 356 -6.977 7.448 -0.750 1.00 0.00 N ATOM 217 CA PRO A 356 -6.971 8.821 -0.239 1.00 0.00 C ATOM 218 C PRO A 356 -6.979 8.873 1.285 1.00 0.00 C ATOM 219 O PRO A 356 -7.698 8.118 1.938 1.00 0.00 O ATOM 220 CB PRO A 356 -8.265 9.415 -0.801 1.00 0.00 C ATOM 221 CG PRO A 356 -9.157 8.242 -1.016 1.00 0.00 C ATOM 222 CD PRO A 356 -8.255 7.099 -1.392 1.00 0.00 C ATOM 0 HA PRO A 356 -6.073 9.362 -0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.708 10.128 -0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.083 9.950 -1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.723 8.012 -0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.882 8.443 -1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.640 6.146 -1.028 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.150 7.009 -2.473 1.00 0.00 H new ATOM 230 N GLY A 357 -6.174 9.770 1.847 1.00 0.00 N ATOM 231 CA GLY A 357 -6.104 9.904 3.290 1.00 0.00 C ATOM 232 C GLY A 357 -5.155 8.904 3.920 1.00 0.00 C ATOM 233 O GLY A 357 -4.454 9.221 4.881 1.00 0.00 O ATOM 0 H GLY A 357 -5.569 10.406 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.782 10.914 3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.100 9.771 3.713 1.00 0.00 H new ATOM 237 N CYS A 358 -5.132 7.690 3.378 1.00 0.00 N ATOM 238 CA CYS A 358 -4.263 6.639 3.894 1.00 0.00 C ATOM 239 C CYS A 358 -2.794 7.001 3.697 1.00 0.00 C ATOM 240 O CYS A 358 -2.447 7.761 2.794 1.00 0.00 O ATOM 241 CB CYS A 358 -4.569 5.310 3.199 1.00 0.00 C ATOM 242 SG CYS A 358 -3.646 3.890 3.871 1.00 0.00 S ATOM 0 H CYS A 358 -5.705 7.410 2.582 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.453 6.537 4.962 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.637 5.107 3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.343 5.407 2.137 1.00 0.00 H new ATOM 0 HG CYS A 358 -3.371 3.058 2.911 1.00 0.00 H new ATOM 247 N GLY A 359 -1.935 6.452 4.551 1.00 0.00 N ATOM 248 CA GLY A 359 -0.514 6.729 4.455 1.00 0.00 C ATOM 249 C GLY A 359 0.336 5.513 4.766 1.00 0.00 C ATOM 250 O GLY A 359 1.321 5.607 5.498 1.00 0.00 O ATOM 0 H GLY A 359 -2.198 5.820 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.283 7.083 3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.257 7.534 5.143 1.00 0.00 H new ATOM 254 N TRP A 360 -0.046 4.369 4.210 1.00 0.00 N ATOM 255 CA TRP A 360 0.688 3.128 4.434 1.00 0.00 C ATOM 256 C TRP A 360 1.642 2.844 3.280 1.00 0.00 C ATOM 257 O TRP A 360 1.253 2.897 2.113 1.00 0.00 O ATOM 258 CB TRP A 360 -0.285 1.961 4.607 1.00 0.00 C ATOM 259 CG TRP A 360 -0.713 1.750 6.028 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.888 2.153 6.598 1.00 0.00 C ATOM 261 CD2 TRP A 360 0.029 1.089 7.058 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.920 1.781 7.920 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.757 1.126 8.227 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.279 0.466 7.107 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.330 0.566 9.428 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.701 -0.089 8.300 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.898 -0.037 9.447 1.00 0.00 C ATOM 0 H TRP A 360 -0.859 4.274 3.601 1.00 0.00 H new ATOM 0 HA TRP A 360 1.275 3.241 5.346 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.167 2.139 3.992 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.183 1.049 4.237 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.675 2.685 6.085 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.686 1.963 8.568 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.904 0.419 6.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -0.947 0.606 10.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.666 -0.571 8.349 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.255 -0.482 10.364 1.00 0.00 H new ATOM 278 N ARG A 361 2.894 2.544 3.612 1.00 0.00 N ATOM 279 CA ARG A 361 3.904 2.253 2.602 1.00 0.00 C ATOM 280 C ARG A 361 4.505 0.867 2.818 1.00 0.00 C ATOM 281 O ARG A 361 4.369 0.281 3.892 1.00 0.00 O ATOM 282 CB ARG A 361 5.008 3.311 2.634 1.00 0.00 C ATOM 283 CG ARG A 361 4.519 4.712 2.305 1.00 0.00 C ATOM 284 CD ARG A 361 5.632 5.568 1.723 1.00 0.00 C ATOM 285 NE ARG A 361 5.450 6.985 2.030 1.00 0.00 N ATOM 286 CZ ARG A 361 6.146 7.957 1.451 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.065 7.668 0.540 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.924 9.222 1.783 1.00 0.00 N ATOM 0 H ARG A 361 3.233 2.496 4.573 1.00 0.00 H new ATOM 0 HA ARG A 361 3.421 2.272 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.464 3.318 3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.788 3.032 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.694 4.653 1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.130 5.184 3.207 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.591 5.232 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.666 5.433 0.642 1.00 0.00 H new ATOM 0 HE ARG A 361 4.751 7.242 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.239 6.697 0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.598 8.417 0.097 1.00 0.00 H new ATOM 0 HH21 ARG A 361 5.218 9.449 2.484 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.459 9.968 1.338 1.00 0.00 H new ATOM 302 N PHE A 362 5.171 0.350 1.791 1.00 0.00 N ATOM 303 CA PHE A 362 5.793 -0.967 1.868 1.00 0.00 C ATOM 304 C PHE A 362 7.045 -1.029 0.999 1.00 0.00 C ATOM 305 O PHE A 362 7.132 -0.360 -0.031 1.00 0.00 O ATOM 306 CB PHE A 362 4.802 -2.048 1.433 1.00 0.00 C ATOM 307 CG PHE A 362 3.464 -1.942 2.108 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.512 -1.046 1.651 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.159 -2.740 3.199 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.281 -0.946 2.271 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.929 -2.645 3.823 1.00 0.00 C ATOM 312 CZ PHE A 362 0.989 -1.747 3.358 1.00 0.00 C ATOM 0 H PHE A 362 5.294 0.823 0.896 1.00 0.00 H new ATOM 0 HA PHE A 362 6.082 -1.145 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.661 -1.987 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.230 -3.028 1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.734 -0.418 0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.891 -3.444 3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.548 -0.242 1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.704 -3.272 4.673 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.027 -1.671 3.843 1.00 0.00 H new ATOM 322 N SER A 363 8.013 -1.836 1.422 1.00 0.00 N ATOM 323 CA SER A 363 9.263 -1.983 0.685 1.00 0.00 C ATOM 324 C SER A 363 9.045 -2.774 -0.601 1.00 0.00 C ATOM 325 O SER A 363 9.676 -2.503 -1.623 1.00 0.00 O ATOM 326 CB SER A 363 10.313 -2.678 1.554 1.00 0.00 C ATOM 327 OG SER A 363 10.072 -4.072 1.626 1.00 0.00 O ATOM 0 H SER A 363 7.956 -2.398 2.271 1.00 0.00 H new ATOM 0 HA SER A 363 9.621 -0.988 0.422 1.00 0.00 H new ATOM 0 HB2 SER A 363 11.307 -2.498 1.143 1.00 0.00 H new ATOM 0 HB3 SER A 363 10.300 -2.251 2.557 1.00 0.00 H new ATOM 0 HG SER A 363 10.757 -4.494 2.185 1.00 0.00 H new ATOM 333 N ARG A 364 8.149 -3.753 -0.541 1.00 0.00 N ATOM 334 CA ARG A 364 7.848 -4.586 -1.700 1.00 0.00 C ATOM 335 C ARG A 364 6.424 -4.341 -2.191 1.00 0.00 C ATOM 336 O ARG A 364 5.610 -3.740 -1.490 1.00 0.00 O ATOM 337 CB ARG A 364 8.033 -6.064 -1.354 1.00 0.00 C ATOM 338 CG ARG A 364 9.393 -6.385 -0.756 1.00 0.00 C ATOM 339 CD ARG A 364 9.376 -7.712 -0.013 1.00 0.00 C ATOM 340 NE ARG A 364 10.648 -7.984 0.651 1.00 0.00 N ATOM 341 CZ ARG A 364 11.018 -9.191 1.064 1.00 0.00 C ATOM 342 NH1 ARG A 364 10.217 -10.232 0.882 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.192 -9.358 1.660 1.00 0.00 N ATOM 0 H ARG A 364 7.618 -3.989 0.298 1.00 0.00 H new ATOM 0 HA ARG A 364 8.540 -4.318 -2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.256 -6.363 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.893 -6.660 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.141 -6.420 -1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.689 -5.588 -0.073 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.576 -7.703 0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 364 9.153 -8.517 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 364 11.287 -7.204 0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.314 -10.107 0.424 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.504 -11.158 1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.811 -8.559 1.801 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.476 -10.285 1.977 1.00 0.00 H new ATOM 357 N SER A 365 6.132 -4.809 -3.400 1.00 0.00 N ATOM 358 CA SER A 365 4.808 -4.638 -3.986 1.00 0.00 C ATOM 359 C SER A 365 3.784 -5.526 -3.286 1.00 0.00 C ATOM 360 O SER A 365 2.740 -5.053 -2.838 1.00 0.00 O ATOM 361 CB SER A 365 4.844 -4.961 -5.481 1.00 0.00 C ATOM 362 OG SER A 365 3.535 -5.007 -6.024 1.00 0.00 O ATOM 0 H SER A 365 6.794 -5.309 -3.993 1.00 0.00 H new ATOM 0 HA SER A 365 4.511 -3.598 -3.853 1.00 0.00 H new ATOM 0 HB2 SER A 365 5.432 -4.208 -6.005 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.340 -5.919 -5.638 1.00 0.00 H new ATOM 0 HG SER A 365 3.585 -5.214 -6.981 1.00 0.00 H new ATOM 368 N ASP A 366 4.092 -6.815 -3.197 1.00 0.00 N ATOM 369 CA ASP A 366 3.200 -7.771 -2.551 1.00 0.00 C ATOM 370 C ASP A 366 2.788 -7.281 -1.167 1.00 0.00 C ATOM 371 O ASP A 366 1.687 -7.566 -0.699 1.00 0.00 O ATOM 372 CB ASP A 366 3.877 -9.139 -2.441 1.00 0.00 C ATOM 373 CG ASP A 366 5.300 -9.040 -1.929 1.00 0.00 C ATOM 374 OD1 ASP A 366 5.480 -8.700 -0.741 1.00 0.00 O ATOM 375 OD2 ASP A 366 6.234 -9.303 -2.715 1.00 0.00 O ATOM 0 H ASP A 366 4.952 -7.222 -3.564 1.00 0.00 H new ATOM 0 HA ASP A 366 2.304 -7.866 -3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 366 3.297 -9.776 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 366 3.878 -9.620 -3.419 1.00 0.00 H new ATOM 380 N GLU A 367 3.682 -6.542 -0.516 1.00 0.00 N ATOM 381 CA GLU A 367 3.412 -6.014 0.816 1.00 0.00 C ATOM 382 C GLU A 367 2.374 -4.897 0.758 1.00 0.00 C ATOM 383 O GLU A 367 1.624 -4.681 1.711 1.00 0.00 O ATOM 384 CB GLU A 367 4.701 -5.495 1.454 1.00 0.00 C ATOM 385 CG GLU A 367 5.683 -6.593 1.824 1.00 0.00 C ATOM 386 CD GLU A 367 5.453 -7.135 3.222 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.455 -6.331 4.177 1.00 0.00 O ATOM 388 OE2 GLU A 367 5.272 -8.363 3.360 1.00 0.00 O ATOM 0 H GLU A 367 4.599 -6.296 -0.890 1.00 0.00 H new ATOM 0 HA GLU A 367 3.014 -6.825 1.427 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.185 -4.804 0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.450 -4.927 2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.600 -7.407 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.699 -6.206 1.751 1.00 0.00 H new ATOM 395 N LEU A 368 2.337 -4.190 -0.366 1.00 0.00 N ATOM 396 CA LEU A 368 1.392 -3.094 -0.550 1.00 0.00 C ATOM 397 C LEU A 368 0.059 -3.608 -1.085 1.00 0.00 C ATOM 398 O LEU A 368 -1.004 -3.248 -0.581 1.00 0.00 O ATOM 399 CB LEU A 368 1.971 -2.050 -1.507 1.00 0.00 C ATOM 400 CG LEU A 368 0.963 -1.096 -2.148 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.524 -0.034 -1.152 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.557 -0.450 -3.392 1.00 0.00 C ATOM 0 H LEU A 368 2.950 -4.356 -1.164 1.00 0.00 H new ATOM 0 HA LEU A 368 1.218 -2.630 0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.708 -1.458 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.504 -2.571 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 368 0.086 -1.671 -2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.193 0.636 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.058 -0.513 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.392 0.538 -0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 368 0.826 0.226 -3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.451 0.111 -3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 368 1.820 -1.224 -4.113 1.00 0.00 H new ATOM 414 N SER A 369 0.125 -4.453 -2.109 1.00 0.00 N ATOM 415 CA SER A 369 -1.076 -5.016 -2.715 1.00 0.00 C ATOM 416 C SER A 369 -1.947 -5.696 -1.663 1.00 0.00 C ATOM 417 O SER A 369 -3.168 -5.537 -1.655 1.00 0.00 O ATOM 418 CB SER A 369 -0.700 -6.019 -3.807 1.00 0.00 C ATOM 419 OG SER A 369 -1.845 -6.440 -4.529 1.00 0.00 O ATOM 0 H SER A 369 0.998 -4.763 -2.536 1.00 0.00 H new ATOM 0 HA SER A 369 -1.645 -4.200 -3.161 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.018 -5.565 -4.490 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.211 -6.884 -3.358 1.00 0.00 H new ATOM 0 HG SER A 369 -1.578 -7.079 -5.222 1.00 0.00 H new ATOM 425 N ARG A 370 -1.310 -6.454 -0.776 1.00 0.00 N ATOM 426 CA ARG A 370 -2.025 -7.160 0.280 1.00 0.00 C ATOM 427 C ARG A 370 -2.784 -6.181 1.171 1.00 0.00 C ATOM 428 O ARG A 370 -3.876 -6.481 1.653 1.00 0.00 O ATOM 429 CB ARG A 370 -1.050 -7.984 1.123 1.00 0.00 C ATOM 430 CG ARG A 370 -0.260 -7.156 2.123 1.00 0.00 C ATOM 431 CD ARG A 370 0.950 -7.916 2.644 1.00 0.00 C ATOM 432 NE ARG A 370 0.610 -8.777 3.774 1.00 0.00 N ATOM 433 CZ ARG A 370 0.262 -8.316 4.970 1.00 0.00 C ATOM 434 NH1 ARG A 370 0.208 -7.010 5.191 1.00 0.00 N ATOM 435 NH2 ARG A 370 -0.032 -9.163 5.948 1.00 0.00 N ATOM 0 H ARG A 370 -0.300 -6.595 -0.768 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.745 -7.831 -0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.606 -8.753 1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.354 -8.498 0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.067 -6.229 1.652 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.904 -6.880 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.372 -8.521 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.720 -7.207 2.947 1.00 0.00 H new ATOM 0 HE ARG A 370 0.642 -9.787 3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.434 -6.356 4.441 1.00 0.00 H new ATOM 0 HH12 ARG A 370 -0.060 -6.659 6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 370 0.009 -10.168 5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 370 -0.299 -8.809 6.866 1.00 0.00 H new ATOM 449 N HIS A 371 -2.196 -5.008 1.387 1.00 0.00 N ATOM 450 CA HIS A 371 -2.816 -3.984 2.220 1.00 0.00 C ATOM 451 C HIS A 371 -4.029 -3.376 1.522 1.00 0.00 C ATOM 452 O HIS A 371 -5.063 -3.141 2.147 1.00 0.00 O ATOM 453 CB HIS A 371 -1.804 -2.888 2.556 1.00 0.00 C ATOM 454 CG HIS A 371 -2.437 -1.591 2.955 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.146 -1.428 4.126 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.462 -0.390 2.331 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.582 -0.183 4.204 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.180 0.468 3.128 1.00 0.00 N ATOM 0 H HIS A 371 -1.291 -4.744 0.997 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.150 -4.456 3.144 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.162 -3.234 3.366 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.163 -2.719 1.691 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.309 -2.155 4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -2.003 -0.151 1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.168 0.232 5.011 1.00 0.00 H new ATOM 466 N ARG A 372 -3.894 -3.124 0.224 1.00 0.00 N ATOM 467 CA ARG A 372 -4.978 -2.542 -0.558 1.00 0.00 C ATOM 468 C ARG A 372 -6.300 -3.241 -0.259 1.00 0.00 C ATOM 469 O ARG A 372 -7.371 -2.646 -0.382 1.00 0.00 O ATOM 470 CB ARG A 372 -4.665 -2.637 -2.052 1.00 0.00 C ATOM 471 CG ARG A 372 -3.438 -1.842 -2.469 1.00 0.00 C ATOM 472 CD ARG A 372 -3.761 -0.366 -2.636 1.00 0.00 C ATOM 473 NE ARG A 372 -4.493 -0.101 -3.872 1.00 0.00 N ATOM 474 CZ ARG A 372 -5.274 0.958 -4.052 1.00 0.00 C ATOM 475 NH1 ARG A 372 -5.423 1.848 -3.081 1.00 0.00 N ATOM 476 NH2 ARG A 372 -5.907 1.129 -5.205 1.00 0.00 N ATOM 0 H ARG A 372 -3.045 -3.314 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.071 -1.492 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.517 -3.684 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.527 -2.283 -2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.654 -1.962 -1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.048 -2.238 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.351 -0.026 -1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.836 0.210 -2.632 1.00 0.00 H new ATOM 0 HE ARG A 372 -4.399 -0.766 -4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -4.937 1.720 -2.193 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -6.023 2.661 -3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.794 0.447 -5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -6.507 1.943 -5.342 1.00 0.00 H new ATOM 490 N ARG A 373 -6.218 -4.508 0.135 1.00 0.00 N ATOM 491 CA ARG A 373 -7.408 -5.289 0.450 1.00 0.00 C ATOM 492 C ARG A 373 -8.277 -4.567 1.476 1.00 0.00 C ATOM 493 O ARG A 373 -9.499 -4.510 1.339 1.00 0.00 O ATOM 494 CB ARG A 373 -7.014 -6.669 0.980 1.00 0.00 C ATOM 495 CG ARG A 373 -6.226 -7.502 -0.017 1.00 0.00 C ATOM 496 CD ARG A 373 -5.856 -8.860 0.560 1.00 0.00 C ATOM 497 NE ARG A 373 -6.903 -9.853 0.336 1.00 0.00 N ATOM 498 CZ ARG A 373 -7.938 -10.027 1.150 1.00 0.00 C ATOM 499 NH1 ARG A 373 -8.065 -9.277 2.236 1.00 0.00 N ATOM 500 NH2 ARG A 373 -8.849 -10.952 0.878 1.00 0.00 N ATOM 0 H ARG A 373 -5.340 -5.015 0.244 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.984 -5.411 -0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.421 -6.545 1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.916 -7.212 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.815 -7.639 -0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.320 -6.968 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -4.926 -9.205 0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -5.673 -8.762 1.630 1.00 0.00 H new ATOM 0 HE ARG A 373 -6.836 -10.446 -0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -7.367 -8.564 2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -8.861 -9.413 2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -8.755 -11.530 0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -9.643 -11.085 1.504 1.00 0.00 H new ATOM 514 N SER A 374 -7.637 -4.018 2.503 1.00 0.00 N ATOM 515 CA SER A 374 -8.351 -3.303 3.555 1.00 0.00 C ATOM 516 C SER A 374 -9.309 -2.276 2.960 1.00 0.00 C ATOM 517 O SER A 374 -10.379 -2.015 3.511 1.00 0.00 O ATOM 518 CB SER A 374 -7.360 -2.611 4.493 1.00 0.00 C ATOM 519 OG SER A 374 -8.029 -2.011 5.589 1.00 0.00 O ATOM 0 H SER A 374 -6.626 -4.054 2.629 1.00 0.00 H new ATOM 0 HA SER A 374 -8.932 -4.029 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.634 -3.337 4.859 1.00 0.00 H new ATOM 0 HB3 SER A 374 -6.803 -1.852 3.943 1.00 0.00 H new ATOM 0 HG SER A 374 -7.374 -1.577 6.174 1.00 0.00 H new ATOM 525 N HIS A 375 -8.916 -1.695 1.830 1.00 0.00 N ATOM 526 CA HIS A 375 -9.740 -0.696 1.158 1.00 0.00 C ATOM 527 C HIS A 375 -10.581 -1.336 0.058 1.00 0.00 C ATOM 528 O HIS A 375 -10.413 -2.513 -0.259 1.00 0.00 O ATOM 529 CB HIS A 375 -8.860 0.407 0.568 1.00 0.00 C ATOM 530 CG HIS A 375 -7.881 0.980 1.545 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.248 1.830 2.568 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.541 0.821 1.654 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.176 2.169 3.262 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.127 1.570 2.728 1.00 0.00 N ATOM 0 H HIS A 375 -8.033 -1.899 1.361 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.412 -0.259 1.896 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.315 0.007 -0.287 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.498 1.208 0.194 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.914 0.217 1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.160 2.825 4.120 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.166 1.651 3.059 1.00 0.00 H new