USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 Single : A 20 ASN : amide:sc= -15! C(o=-15!,f=-15!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= -0.125 (180deg=-0.522) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00155 USER MOD Single : A 32 LYS NZ :NH3+ 127:sc= 0.00722 (180deg=-0.062) USER MOD Single : A 33 TYR OH : rot 150:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 134:sc= -0.69 (180deg=-2.41!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 27:sc= 1.24 USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= -0.0108 (180deg=-0.773) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.366 X(o=-0.37,f=0.052) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.364 8.607 -0.741 1.00 0.00 N ATOM 204 CA VAL A 17 2.935 8.125 0.511 1.00 0.00 C ATOM 205 C VAL A 17 4.440 7.913 0.383 1.00 0.00 C ATOM 206 O VAL A 17 5.216 8.399 1.204 1.00 0.00 O ATOM 207 CB VAL A 17 2.278 6.805 0.956 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.769 6.968 1.059 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.637 5.681 -0.004 1.00 0.00 C ATOM 0 HA VAL A 17 2.741 8.890 1.263 1.00 0.00 H new ATOM 0 HB VAL A 17 2.659 6.544 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.322 6.025 1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.536 7.743 1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.367 7.253 0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.164 4.756 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.286 5.931 -1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.719 5.549 -0.022 1.00 0.00 H new ATOM 219 N GLU A 18 4.843 7.185 -0.653 1.00 0.00 N ATOM 220 CA GLU A 18 6.256 6.909 -0.888 1.00 0.00 C ATOM 221 C GLU A 18 6.488 6.445 -2.324 1.00 0.00 C ATOM 222 O GLU A 18 5.567 6.023 -3.023 1.00 0.00 O ATOM 223 CB GLU A 18 6.760 5.846 0.090 1.00 0.00 C ATOM 224 CG GLU A 18 7.316 6.422 1.381 1.00 0.00 C ATOM 225 CD GLU A 18 8.244 7.598 1.143 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.747 8.741 1.079 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.466 7.374 1.021 1.00 0.00 O ATOM 0 H GLU A 18 4.212 6.776 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 18 6.812 7.833 -0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.942 5.166 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.535 5.254 -0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.490 6.739 2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.854 5.642 1.920 1.00 0.00 H new ATOM 234 N PRO A 19 7.749 6.526 -2.774 1.00 0.00 N ATOM 235 CA PRO A 19 8.133 6.120 -4.129 1.00 0.00 C ATOM 236 C PRO A 19 8.055 4.610 -4.326 1.00 0.00 C ATOM 237 O PRO A 19 8.412 4.093 -5.384 1.00 0.00 O ATOM 238 CB PRO A 19 9.581 6.601 -4.247 1.00 0.00 C ATOM 239 CG PRO A 19 10.080 6.646 -2.844 1.00 0.00 C ATOM 240 CD PRO A 19 8.897 7.020 -1.995 1.00 0.00 C ATOM 0 HA PRO A 19 7.468 6.539 -4.884 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.176 5.921 -4.857 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.635 7.582 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.486 5.680 -2.543 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.882 7.376 -2.739 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.945 6.554 -1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.841 8.097 -1.836 1.00 0.00 H new ATOM 248 N ASN A 20 7.586 3.908 -3.300 1.00 0.00 N ATOM 249 CA ASN A 20 7.462 2.456 -3.360 1.00 0.00 C ATOM 250 C ASN A 20 6.161 2.049 -4.045 1.00 0.00 C ATOM 251 O ASN A 20 5.665 0.939 -3.849 1.00 0.00 O ATOM 252 CB ASN A 20 7.519 1.859 -1.953 1.00 0.00 C ATOM 253 CG ASN A 20 8.941 1.606 -1.489 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.257 0.531 -0.979 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.806 2.598 -1.665 1.00 0.00 N ATOM 0 H ASN A 20 7.286 4.321 -2.417 1.00 0.00 H new ATOM 0 HA ASN A 20 8.297 2.069 -3.945 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.027 2.535 -1.254 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.962 0.922 -1.936 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.777 2.486 -1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.500 3.472 -2.092 1.00 0.00 H new ATOM 262 N ASP A 21 5.614 2.954 -4.849 1.00 0.00 N ATOM 263 CA ASP A 21 4.371 2.690 -5.564 1.00 0.00 C ATOM 264 C ASP A 21 4.372 1.283 -6.155 1.00 0.00 C ATOM 265 O ASP A 21 3.344 0.606 -6.177 1.00 0.00 O ATOM 266 CB ASP A 21 4.167 3.722 -6.674 1.00 0.00 C ATOM 267 CG ASP A 21 5.232 3.634 -7.749 1.00 0.00 C ATOM 268 OD1 ASP A 21 5.217 2.652 -8.521 1.00 0.00 O ATOM 269 OD2 ASP A 21 6.080 4.548 -7.820 1.00 0.00 O ATOM 0 H ASP A 21 6.012 3.877 -5.022 1.00 0.00 H new ATOM 0 HA ASP A 21 3.549 2.766 -4.853 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.186 3.576 -7.126 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.173 4.723 -6.242 1.00 0.00 H new ATOM 274 N THR A 22 5.534 0.849 -6.633 1.00 0.00 N ATOM 275 CA THR A 22 5.670 -0.475 -7.226 1.00 0.00 C ATOM 276 C THR A 22 4.836 -1.504 -6.470 1.00 0.00 C ATOM 277 O THR A 22 4.409 -2.510 -7.037 1.00 0.00 O ATOM 278 CB THR A 22 7.140 -0.935 -7.244 1.00 0.00 C ATOM 279 OG1 THR A 22 7.854 -0.253 -8.280 1.00 0.00 O ATOM 280 CG2 THR A 22 7.234 -2.438 -7.461 1.00 0.00 C ATOM 0 H THR A 22 6.395 1.396 -6.621 1.00 0.00 H new ATOM 0 HA THR A 22 5.308 -0.401 -8.252 1.00 0.00 H new ATOM 0 HB THR A 22 7.585 -0.695 -6.278 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.788 -0.550 -8.284 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.281 -2.740 -7.470 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.714 -2.955 -6.654 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.774 -2.697 -8.414 1.00 0.00 H new ATOM 288 N LEU A 23 4.608 -1.245 -5.187 1.00 0.00 N ATOM 289 CA LEU A 23 3.824 -2.149 -4.352 1.00 0.00 C ATOM 290 C LEU A 23 2.337 -2.035 -4.673 1.00 0.00 C ATOM 291 O LEU A 23 1.661 -3.040 -4.888 1.00 0.00 O ATOM 292 CB LEU A 23 4.063 -1.844 -2.872 1.00 0.00 C ATOM 293 CG LEU A 23 5.360 -2.391 -2.275 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.528 -2.140 -3.216 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.626 -1.765 -0.914 1.00 0.00 C ATOM 0 H LEU A 23 4.955 -0.417 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 23 4.145 -3.169 -4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.053 -0.762 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.226 -2.244 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 23 5.251 -3.467 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.443 -2.536 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.341 -2.636 -4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.639 -1.068 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.553 -2.166 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.715 -0.684 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.801 -1.996 -0.240 1.00 0.00 H new ATOM 307 N GLU A 24 1.837 -0.804 -4.706 1.00 0.00 N ATOM 308 CA GLU A 24 0.430 -0.560 -5.002 1.00 0.00 C ATOM 309 C GLU A 24 -0.100 -1.580 -6.006 1.00 0.00 C ATOM 310 O GLU A 24 -1.250 -2.011 -5.922 1.00 0.00 O ATOM 311 CB GLU A 24 0.240 0.856 -5.549 1.00 0.00 C ATOM 312 CG GLU A 24 -1.216 1.237 -5.760 1.00 0.00 C ATOM 313 CD GLU A 24 -1.380 2.426 -6.687 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.635 2.506 -7.686 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.252 3.277 -6.413 1.00 0.00 O ATOM 0 H GLU A 24 2.384 0.039 -4.532 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.133 -0.663 -4.074 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.697 1.567 -4.860 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.771 0.945 -6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.755 0.383 -6.171 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.671 1.467 -4.796 1.00 0.00 H new ATOM 322 N LYS A 25 0.748 -1.961 -6.956 1.00 0.00 N ATOM 323 CA LYS A 25 0.368 -2.931 -7.977 1.00 0.00 C ATOM 324 C LYS A 25 0.356 -4.345 -7.406 1.00 0.00 C ATOM 325 O LYS A 25 -0.700 -4.964 -7.273 1.00 0.00 O ATOM 326 CB LYS A 25 1.330 -2.856 -9.164 1.00 0.00 C ATOM 327 CG LYS A 25 0.724 -3.342 -10.469 1.00 0.00 C ATOM 328 CD LYS A 25 1.589 -2.963 -11.660 1.00 0.00 C ATOM 329 CE LYS A 25 1.294 -1.549 -12.136 1.00 0.00 C ATOM 330 NZ LYS A 25 -0.093 -1.419 -12.662 1.00 0.00 N ATOM 0 H LYS A 25 1.703 -1.613 -7.040 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.638 -2.688 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.661 -1.825 -9.288 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.216 -3.450 -8.941 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.604 -4.425 -10.435 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.271 -2.915 -10.590 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.641 -3.044 -11.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.416 -3.666 -12.475 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.436 -0.851 -11.311 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.005 -1.272 -12.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.139 -0.619 -13.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.360 -2.294 -13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.750 -1.253 -11.873 1.00 0.00 H new ATOM 344 N VAL A 26 1.538 -4.852 -7.068 1.00 0.00 N ATOM 345 CA VAL A 26 1.664 -6.192 -6.509 1.00 0.00 C ATOM 346 C VAL A 26 0.591 -6.452 -5.458 1.00 0.00 C ATOM 347 O VAL A 26 0.073 -7.563 -5.345 1.00 0.00 O ATOM 348 CB VAL A 26 3.051 -6.408 -5.875 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.020 -6.069 -4.393 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.519 -7.839 -6.093 1.00 0.00 C ATOM 0 H VAL A 26 2.422 -4.354 -7.172 1.00 0.00 H new ATOM 0 HA VAL A 26 1.537 -6.892 -7.335 1.00 0.00 H new ATOM 0 HB VAL A 26 3.761 -5.739 -6.361 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.009 -6.228 -3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.732 -5.026 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.297 -6.710 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.501 -7.974 -5.639 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.809 -8.528 -5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.583 -8.042 -7.162 1.00 0.00 H new ATOM 360 N PHE A 27 0.261 -5.419 -4.689 1.00 0.00 N ATOM 361 CA PHE A 27 -0.751 -5.536 -3.646 1.00 0.00 C ATOM 362 C PHE A 27 -2.053 -6.095 -4.211 1.00 0.00 C ATOM 363 O PHE A 27 -2.648 -7.010 -3.642 1.00 0.00 O ATOM 364 CB PHE A 27 -1.006 -4.173 -2.999 1.00 0.00 C ATOM 365 CG PHE A 27 -2.288 -4.110 -2.219 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.491 -3.859 -2.858 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.290 -4.302 -0.847 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.672 -3.799 -2.143 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.468 -4.244 -0.126 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.661 -3.993 -0.775 1.00 0.00 C ATOM 0 H PHE A 27 0.680 -4.492 -4.769 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.379 -6.226 -2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.175 -3.933 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.025 -3.409 -3.776 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.506 -3.708 -3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.360 -4.499 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.603 -3.601 -2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.455 -4.395 0.943 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.583 -3.948 -0.215 1.00 0.00 H new ATOM 380 N VAL A 28 -2.492 -5.536 -5.335 1.00 0.00 N ATOM 381 CA VAL A 28 -3.723 -5.978 -5.978 1.00 0.00 C ATOM 382 C VAL A 28 -3.426 -6.789 -7.234 1.00 0.00 C ATOM 383 O VAL A 28 -4.336 -7.160 -7.976 1.00 0.00 O ATOM 384 CB VAL A 28 -4.621 -4.784 -6.352 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.852 -3.783 -7.201 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.869 -5.262 -7.077 1.00 0.00 C ATOM 0 H VAL A 28 -2.013 -4.776 -5.818 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.248 -6.606 -5.259 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.931 -4.284 -5.434 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.503 -2.946 -7.456 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.992 -3.416 -6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.510 -4.268 -8.115 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.492 -4.405 -7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.582 -5.787 -7.988 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.430 -5.937 -6.430 1.00 0.00 H new ATOM 396 N SER A 29 -2.146 -7.061 -7.468 1.00 0.00 N ATOM 397 CA SER A 29 -1.728 -7.826 -8.637 1.00 0.00 C ATOM 398 C SER A 29 -1.417 -9.271 -8.257 1.00 0.00 C ATOM 399 O SER A 29 -1.867 -10.209 -8.916 1.00 0.00 O ATOM 400 CB SER A 29 -0.500 -7.181 -9.282 1.00 0.00 C ATOM 401 OG SER A 29 -0.450 -7.457 -10.671 1.00 0.00 O ATOM 0 H SER A 29 -1.380 -6.763 -6.863 1.00 0.00 H new ATOM 0 HA SER A 29 -2.549 -7.825 -9.354 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.526 -6.103 -9.123 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.405 -7.553 -8.801 1.00 0.00 H new ATOM 0 HG SER A 29 0.343 -7.033 -11.061 1.00 0.00 H new ATOM 407 N VAL A 30 -0.644 -9.443 -7.190 1.00 0.00 N ATOM 408 CA VAL A 30 -0.272 -10.773 -6.721 1.00 0.00 C ATOM 409 C VAL A 30 -1.037 -11.142 -5.455 1.00 0.00 C ATOM 410 O VAL A 30 -1.561 -12.250 -5.334 1.00 0.00 O ATOM 411 CB VAL A 30 1.239 -10.867 -6.440 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.023 -10.053 -7.458 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.547 -10.404 -5.024 1.00 0.00 C ATOM 0 H VAL A 30 -0.263 -8.678 -6.633 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.530 -11.473 -7.516 1.00 0.00 H new ATOM 0 HB VAL A 30 1.544 -11.909 -6.531 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.089 -10.131 -7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.825 -10.435 -8.459 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.717 -9.008 -7.402 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.619 -10.477 -4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.228 -9.369 -4.902 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.015 -11.034 -4.311 1.00 0.00 H new ATOM 423 N THR A 31 -1.099 -10.207 -4.513 1.00 0.00 N ATOM 424 CA THR A 31 -1.799 -10.434 -3.255 1.00 0.00 C ATOM 425 C THR A 31 -1.832 -9.167 -2.408 1.00 0.00 C ATOM 426 O THR A 31 -0.962 -8.304 -2.528 1.00 0.00 O ATOM 427 CB THR A 31 -1.141 -11.565 -2.442 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.914 -11.836 -1.267 1.00 0.00 O ATOM 429 CG2 THR A 31 0.279 -11.191 -2.046 1.00 0.00 C ATOM 0 H THR A 31 -0.672 -9.284 -4.597 1.00 0.00 H new ATOM 0 HA THR A 31 -2.818 -10.725 -3.508 1.00 0.00 H new ATOM 0 HB THR A 31 -1.104 -12.458 -3.066 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.491 -12.557 -0.756 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.723 -12.005 -1.473 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.872 -11.013 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.261 -10.287 -1.438 1.00 0.00 H new ATOM 437 N LYS A 32 -2.841 -9.061 -1.550 1.00 0.00 N ATOM 438 CA LYS A 32 -2.988 -7.900 -0.680 1.00 0.00 C ATOM 439 C LYS A 32 -1.937 -7.913 0.426 1.00 0.00 C ATOM 440 O LYS A 32 -1.425 -6.865 0.822 1.00 0.00 O ATOM 441 CB LYS A 32 -4.389 -7.870 -0.066 1.00 0.00 C ATOM 442 CG LYS A 32 -5.496 -8.173 -1.062 1.00 0.00 C ATOM 443 CD LYS A 32 -5.607 -7.088 -2.120 1.00 0.00 C ATOM 444 CE LYS A 32 -6.976 -7.093 -2.781 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.201 -5.870 -3.601 1.00 0.00 N ATOM 0 H LYS A 32 -3.570 -9.766 -1.438 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.844 -7.004 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.436 -8.594 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.564 -6.887 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.302 -9.132 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.445 -8.267 -0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.425 -6.114 -1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.836 -7.235 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.071 -7.976 -3.413 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.749 -7.164 -2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.487 -6.144 -4.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.951 -5.294 -3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.322 -5.316 -3.647 1.00 0.00 H new ATOM 459 N TYR A 33 -1.620 -9.104 0.920 1.00 0.00 N ATOM 460 CA TYR A 33 -0.631 -9.253 1.981 1.00 0.00 C ATOM 461 C TYR A 33 0.404 -10.313 1.616 1.00 0.00 C ATOM 462 O TYR A 33 0.226 -11.505 1.869 1.00 0.00 O ATOM 463 CB TYR A 33 -1.316 -9.625 3.297 1.00 0.00 C ATOM 464 CG TYR A 33 -1.709 -8.428 4.134 1.00 0.00 C ATOM 465 CD1 TYR A 33 -2.479 -7.403 3.598 1.00 0.00 C ATOM 466 CD2 TYR A 33 -1.311 -8.323 5.461 1.00 0.00 C ATOM 467 CE1 TYR A 33 -2.840 -6.308 4.359 1.00 0.00 C ATOM 468 CE2 TYR A 33 -1.669 -7.233 6.230 1.00 0.00 C ATOM 469 CZ TYR A 33 -2.433 -6.228 5.674 1.00 0.00 C ATOM 470 OH TYR A 33 -2.791 -5.139 6.435 1.00 0.00 O ATOM 0 H TYR A 33 -2.034 -9.981 0.603 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.119 -8.298 2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.207 -10.214 3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.648 -10.261 3.878 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.801 -7.463 2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.711 -9.107 5.899 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.438 -5.519 3.926 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.353 -7.168 7.261 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.870 -5.408 7.374 1.00 0.00 H new ATOM 480 N PRO A 34 1.515 -9.870 1.008 1.00 0.00 N ATOM 481 CA PRO A 34 2.602 -10.763 0.596 1.00 0.00 C ATOM 482 C PRO A 34 3.364 -11.335 1.786 1.00 0.00 C ATOM 483 O PRO A 34 3.119 -10.958 2.932 1.00 0.00 O ATOM 484 CB PRO A 34 3.511 -9.854 -0.235 1.00 0.00 C ATOM 485 CG PRO A 34 3.244 -8.481 0.276 1.00 0.00 C ATOM 486 CD PRO A 34 1.794 -8.463 0.676 1.00 0.00 C ATOM 0 HA PRO A 34 2.232 -11.632 0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.560 -10.125 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.283 -9.932 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.886 -8.249 1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.447 -7.733 -0.490 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.620 -7.807 1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.158 -8.107 -0.135 1.00 0.00 H new ATOM 494 N ASP A 35 4.289 -12.247 1.507 1.00 0.00 N ATOM 495 CA ASP A 35 5.089 -12.870 2.555 1.00 0.00 C ATOM 496 C ASP A 35 6.574 -12.593 2.342 1.00 0.00 C ATOM 497 O ASP A 35 6.980 -12.111 1.285 1.00 0.00 O ATOM 498 CB ASP A 35 4.839 -14.378 2.588 1.00 0.00 C ATOM 499 CG ASP A 35 3.362 -14.719 2.615 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.707 -14.439 3.641 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.860 -15.268 1.611 1.00 0.00 O ATOM 0 H ASP A 35 4.503 -12.571 0.564 1.00 0.00 H new ATOM 0 HA ASP A 35 4.791 -12.439 3.511 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.300 -14.839 1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.324 -14.805 3.466 1.00 0.00 H new ATOM 506 N GLU A 36 7.379 -12.900 3.354 1.00 0.00 N ATOM 507 CA GLU A 36 8.819 -12.682 3.278 1.00 0.00 C ATOM 508 C GLU A 36 9.337 -12.957 1.869 1.00 0.00 C ATOM 509 O GLU A 36 9.972 -12.103 1.250 1.00 0.00 O ATOM 510 CB GLU A 36 9.547 -13.576 4.284 1.00 0.00 C ATOM 511 CG GLU A 36 10.994 -13.177 4.518 1.00 0.00 C ATOM 512 CD GLU A 36 11.124 -11.877 5.289 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.181 -11.531 6.031 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.169 -11.207 5.150 1.00 0.00 O ATOM 0 H GLU A 36 7.059 -13.300 4.236 1.00 0.00 H new ATOM 0 HA GLU A 36 9.016 -11.638 3.522 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.013 -13.549 5.234 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.516 -14.607 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.502 -13.971 5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.499 -13.077 3.557 1.00 0.00 H new ATOM 521 N LYS A 37 9.061 -14.157 1.368 1.00 0.00 N ATOM 522 CA LYS A 37 9.498 -14.547 0.032 1.00 0.00 C ATOM 523 C LYS A 37 9.461 -13.357 -0.921 1.00 0.00 C ATOM 524 O LYS A 37 10.474 -13.002 -1.525 1.00 0.00 O ATOM 525 CB LYS A 37 8.613 -15.673 -0.507 1.00 0.00 C ATOM 526 CG LYS A 37 8.985 -17.046 0.024 1.00 0.00 C ATOM 527 CD LYS A 37 10.186 -17.621 -0.708 1.00 0.00 C ATOM 528 CE LYS A 37 9.783 -18.243 -2.037 1.00 0.00 C ATOM 529 NZ LYS A 37 9.767 -17.239 -3.137 1.00 0.00 N ATOM 0 H LYS A 37 8.537 -14.876 1.867 1.00 0.00 H new ATOM 0 HA LYS A 37 10.526 -14.902 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.575 -15.462 -0.250 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.676 -15.684 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.206 -16.977 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.136 -17.721 -0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.919 -16.833 -0.881 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.668 -18.374 -0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.477 -19.045 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.795 -18.694 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.249 -17.631 -3.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.783 -17.008 -3.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.258 -16.376 -2.827 1.00 0.00 H new ATOM 543 N ARG A 38 8.289 -12.743 -1.051 1.00 0.00 N ATOM 544 CA ARG A 38 8.122 -11.593 -1.930 1.00 0.00 C ATOM 545 C ARG A 38 8.925 -10.399 -1.423 1.00 0.00 C ATOM 546 O ARG A 38 9.634 -9.743 -2.188 1.00 0.00 O ATOM 547 CB ARG A 38 6.643 -11.217 -2.038 1.00 0.00 C ATOM 548 CG ARG A 38 6.337 -10.271 -3.188 1.00 0.00 C ATOM 549 CD ARG A 38 4.925 -10.472 -3.714 1.00 0.00 C ATOM 550 NE ARG A 38 4.830 -11.629 -4.599 1.00 0.00 N ATOM 551 CZ ARG A 38 5.180 -11.605 -5.881 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.647 -10.489 -6.423 1.00 0.00 N ATOM 553 NH2 ARG A 38 5.065 -12.700 -6.622 1.00 0.00 N ATOM 0 H ARG A 38 7.441 -13.024 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 38 8.494 -11.866 -2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.054 -12.126 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.325 -10.754 -1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.459 -9.240 -2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.053 -10.433 -3.994 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.241 -10.600 -2.875 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.608 -9.578 -4.251 1.00 0.00 H new ATOM 0 HE ARG A 38 4.476 -12.504 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.738 -9.646 -5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.915 -10.473 -7.407 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.708 -13.561 -6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.334 -12.681 -7.606 1.00 0.00 H new ATOM 567 N LEU A 39 8.810 -10.122 -0.129 1.00 0.00 N ATOM 568 CA LEU A 39 9.525 -9.006 0.482 1.00 0.00 C ATOM 569 C LEU A 39 10.997 -9.021 0.086 1.00 0.00 C ATOM 570 O LEU A 39 11.577 -7.982 -0.231 1.00 0.00 O ATOM 571 CB LEU A 39 9.394 -9.063 2.005 1.00 0.00 C ATOM 572 CG LEU A 39 8.196 -8.326 2.604 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.274 -6.839 2.292 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.893 -8.914 2.083 1.00 0.00 C ATOM 0 H LEU A 39 8.228 -10.655 0.518 1.00 0.00 H new ATOM 0 HA LEU A 39 9.080 -8.079 0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.339 -10.109 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.304 -8.653 2.443 1.00 0.00 H new ATOM 0 HG LEU A 39 8.221 -8.451 3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.413 -6.330 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.190 -6.426 2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.275 -6.693 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.051 -8.377 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.860 -8.820 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.834 -9.967 2.358 1.00 0.00 H new ATOM 586 N LYS A 40 11.598 -10.206 0.104 1.00 0.00 N ATOM 587 CA LYS A 40 13.002 -10.359 -0.257 1.00 0.00 C ATOM 588 C LYS A 40 13.333 -9.555 -1.510 1.00 0.00 C ATOM 589 O LYS A 40 14.324 -8.828 -1.550 1.00 0.00 O ATOM 590 CB LYS A 40 13.334 -11.836 -0.483 1.00 0.00 C ATOM 591 CG LYS A 40 13.698 -12.579 0.790 1.00 0.00 C ATOM 592 CD LYS A 40 13.656 -14.085 0.588 1.00 0.00 C ATOM 593 CE LYS A 40 14.875 -14.579 -0.175 1.00 0.00 C ATOM 594 NZ LYS A 40 16.002 -14.915 0.737 1.00 0.00 N ATOM 0 H LYS A 40 11.133 -11.076 0.365 1.00 0.00 H new ATOM 0 HA LYS A 40 13.606 -9.979 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.478 -12.325 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.163 -11.910 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.696 -12.282 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.008 -12.298 1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.606 -14.582 1.557 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.751 -14.355 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.606 -15.459 -0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.196 -13.814 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.814 -15.248 0.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.276 -14.069 1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.705 -15.663 1.395 1.00 0.00 H new ATOM 608 N GLY A 41 12.493 -9.689 -2.533 1.00 0.00 N ATOM 609 CA GLY A 41 12.713 -8.968 -3.773 1.00 0.00 C ATOM 610 C GLY A 41 12.581 -7.468 -3.602 1.00 0.00 C ATOM 611 O GLY A 41 13.541 -6.725 -3.809 1.00 0.00 O ATOM 0 H GLY A 41 11.665 -10.284 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.707 -9.201 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.997 -9.310 -4.521 1.00 0.00 H new ATOM 615 N LEU A 42 11.389 -7.020 -3.225 1.00 0.00 N ATOM 616 CA LEU A 42 11.133 -5.597 -3.028 1.00 0.00 C ATOM 617 C LEU A 42 12.246 -4.952 -2.208 1.00 0.00 C ATOM 618 O LEU A 42 12.650 -3.821 -2.473 1.00 0.00 O ATOM 619 CB LEU A 42 9.787 -5.392 -2.332 1.00 0.00 C ATOM 620 CG LEU A 42 8.544 -5.643 -3.187 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.293 -5.646 -2.323 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.433 -4.597 -4.286 1.00 0.00 C ATOM 0 H LEU A 42 10.584 -7.621 -3.049 1.00 0.00 H new ATOM 0 HA LEU A 42 11.105 -5.119 -4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.745 -6.050 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.746 -4.369 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 42 8.640 -6.623 -3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.419 -5.826 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.371 -6.433 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.191 -4.681 -1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.543 -4.791 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.360 -3.606 -3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.316 -4.644 -4.923 1.00 0.00 H new ATOM 634 N SER A 43 12.738 -5.682 -1.211 1.00 0.00 N ATOM 635 CA SER A 43 13.803 -5.181 -0.351 1.00 0.00 C ATOM 636 C SER A 43 14.992 -4.703 -1.180 1.00 0.00 C ATOM 637 O SER A 43 15.653 -3.724 -0.833 1.00 0.00 O ATOM 638 CB SER A 43 14.253 -6.268 0.626 1.00 0.00 C ATOM 639 OG SER A 43 15.423 -5.877 1.322 1.00 0.00 O ATOM 0 H SER A 43 12.416 -6.622 -0.980 1.00 0.00 H new ATOM 0 HA SER A 43 13.412 -4.335 0.213 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.454 -6.474 1.339 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.442 -7.194 0.083 1.00 0.00 H new ATOM 0 HG SER A 43 15.464 -4.899 1.370 1.00 0.00 H new ATOM 645 N LYS A 44 15.258 -5.403 -2.278 1.00 0.00 N ATOM 646 CA LYS A 44 16.366 -5.052 -3.159 1.00 0.00 C ATOM 647 C LYS A 44 15.920 -4.054 -4.223 1.00 0.00 C ATOM 648 O LYS A 44 16.570 -3.032 -4.440 1.00 0.00 O ATOM 649 CB LYS A 44 16.930 -6.308 -3.827 1.00 0.00 C ATOM 650 CG LYS A 44 18.174 -6.047 -4.659 1.00 0.00 C ATOM 651 CD LYS A 44 19.373 -5.726 -3.783 1.00 0.00 C ATOM 652 CE LYS A 44 20.140 -6.983 -3.404 1.00 0.00 C ATOM 653 NZ LYS A 44 19.633 -7.581 -2.138 1.00 0.00 N ATOM 0 H LYS A 44 14.721 -6.217 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 44 17.145 -4.588 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.165 -7.044 -3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.162 -6.747 -4.464 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.393 -6.922 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.989 -5.218 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 44 20.036 -5.039 -4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.038 -5.216 -2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.060 -7.714 -4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 44 21.198 -6.744 -3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.393 -8.125 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.318 -6.824 -1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.833 -8.212 -2.348 1.00 0.00 H new ATOM 667 N GLN A 45 14.806 -4.357 -4.882 1.00 0.00 N ATOM 668 CA GLN A 45 14.274 -3.486 -5.923 1.00 0.00 C ATOM 669 C GLN A 45 14.259 -2.032 -5.461 1.00 0.00 C ATOM 670 O GLN A 45 14.869 -1.165 -6.087 1.00 0.00 O ATOM 671 CB GLN A 45 12.860 -3.924 -6.311 1.00 0.00 C ATOM 672 CG GLN A 45 12.156 -2.951 -7.242 1.00 0.00 C ATOM 673 CD GLN A 45 12.421 -3.247 -8.705 1.00 0.00 C ATOM 674 OE1 GLN A 45 13.571 -3.304 -9.140 1.00 0.00 O ATOM 675 NE2 GLN A 45 11.355 -3.437 -9.474 1.00 0.00 N ATOM 0 H GLN A 45 14.255 -5.199 -4.713 1.00 0.00 H new ATOM 0 HA GLN A 45 14.924 -3.565 -6.795 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.910 -4.901 -6.791 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.264 -4.043 -5.406 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.083 -2.989 -7.056 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.483 -1.936 -7.016 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.419 -3.381 -9.072 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.472 -3.639 -10.467 1.00 0.00 H new ATOM 684 N LEU A 46 13.559 -1.773 -4.362 1.00 0.00 N ATOM 685 CA LEU A 46 13.465 -0.424 -3.816 1.00 0.00 C ATOM 686 C LEU A 46 14.485 -0.215 -2.701 1.00 0.00 C ATOM 687 O LEU A 46 14.330 0.672 -1.862 1.00 0.00 O ATOM 688 CB LEU A 46 12.053 -0.164 -3.286 1.00 0.00 C ATOM 689 CG LEU A 46 10.914 -0.370 -4.285 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.618 -0.692 -3.557 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.743 0.862 -5.161 1.00 0.00 C ATOM 0 H LEU A 46 13.048 -2.479 -3.832 1.00 0.00 H new ATOM 0 HA LEU A 46 13.681 0.282 -4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.882 -0.817 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.007 0.861 -2.919 1.00 0.00 H new ATOM 0 HG LEU A 46 11.167 -1.215 -4.926 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.818 -0.835 -4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.745 -1.604 -2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.360 0.132 -2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.928 0.697 -5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.513 1.724 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.666 1.049 -5.711 1.00 0.00 H new ATOM 703 N ASP A 47 15.528 -1.037 -2.699 1.00 0.00 N ATOM 704 CA ASP A 47 16.576 -0.941 -1.690 1.00 0.00 C ATOM 705 C ASP A 47 15.985 -0.612 -0.323 1.00 0.00 C ATOM 706 O ASP A 47 16.493 0.252 0.392 1.00 0.00 O ATOM 707 CB ASP A 47 17.600 0.124 -2.086 1.00 0.00 C ATOM 708 CG ASP A 47 18.676 -0.421 -3.005 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.384 -1.363 -2.595 1.00 0.00 O ATOM 710 OD2 ASP A 47 18.810 0.096 -4.134 1.00 0.00 O ATOM 0 H ASP A 47 15.670 -1.778 -3.385 1.00 0.00 H new ATOM 0 HA ASP A 47 17.075 -1.908 -1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.088 0.950 -2.580 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.065 0.529 -1.187 1.00 0.00 H new ATOM 715 N TRP A 48 14.909 -1.305 0.033 1.00 0.00 N ATOM 716 CA TRP A 48 14.248 -1.085 1.314 1.00 0.00 C ATOM 717 C TRP A 48 14.432 -2.287 2.235 1.00 0.00 C ATOM 718 O TRP A 48 15.099 -3.258 1.878 1.00 0.00 O ATOM 719 CB TRP A 48 12.758 -0.813 1.102 1.00 0.00 C ATOM 720 CG TRP A 48 12.438 0.640 0.926 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.303 1.630 0.555 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.165 1.267 1.114 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.644 2.835 0.502 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.331 2.639 0.839 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.900 0.803 1.485 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.280 3.548 0.927 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.858 1.707 1.572 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.053 3.066 1.293 1.00 0.00 C ATOM 0 H TRP A 48 14.476 -2.024 -0.547 1.00 0.00 H new ATOM 0 HA TRP A 48 14.705 -0.216 1.786 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.417 -1.361 0.224 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.201 -1.200 1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.351 1.487 0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 48 13.065 3.730 0.252 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.739 -0.243 1.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.428 4.596 0.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.877 1.360 1.860 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.218 3.747 1.368 1.00 0.00 H new ATOM 739 N SER A 49 13.837 -2.215 3.421 1.00 0.00 N ATOM 740 CA SER A 49 13.938 -3.296 4.394 1.00 0.00 C ATOM 741 C SER A 49 12.618 -4.051 4.508 1.00 0.00 C ATOM 742 O SER A 49 11.543 -3.450 4.507 1.00 0.00 O ATOM 743 CB SER A 49 14.342 -2.742 5.763 1.00 0.00 C ATOM 744 OG SER A 49 14.987 -3.733 6.543 1.00 0.00 O ATOM 0 H SER A 49 13.280 -1.419 3.731 1.00 0.00 H new ATOM 0 HA SER A 49 14.704 -3.991 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.007 -1.888 5.632 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.458 -2.380 6.288 1.00 0.00 H new ATOM 0 HG SER A 49 15.237 -3.354 7.412 1.00 0.00 H new ATOM 750 N VAL A 50 12.706 -5.374 4.605 1.00 0.00 N ATOM 751 CA VAL A 50 11.519 -6.213 4.720 1.00 0.00 C ATOM 752 C VAL A 50 10.487 -5.580 5.646 1.00 0.00 C ATOM 753 O VAL A 50 9.286 -5.626 5.378 1.00 0.00 O ATOM 754 CB VAL A 50 11.873 -7.617 5.246 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.619 -7.519 6.568 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.617 -8.462 5.394 1.00 0.00 C ATOM 0 H VAL A 50 13.587 -5.888 4.606 1.00 0.00 H new ATOM 0 HA VAL A 50 11.097 -6.304 3.719 1.00 0.00 H new ATOM 0 HB VAL A 50 12.527 -8.104 4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.861 -8.520 6.924 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.539 -6.953 6.425 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.992 -7.014 7.303 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.885 -9.451 5.767 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.936 -7.982 6.097 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.128 -8.560 4.425 1.00 0.00 H new ATOM 766 N ARG A 51 10.962 -4.990 6.738 1.00 0.00 N ATOM 767 CA ARG A 51 10.080 -4.349 7.706 1.00 0.00 C ATOM 768 C ARG A 51 9.553 -3.023 7.165 1.00 0.00 C ATOM 769 O ARG A 51 8.343 -2.810 7.084 1.00 0.00 O ATOM 770 CB ARG A 51 10.819 -4.116 9.025 1.00 0.00 C ATOM 771 CG ARG A 51 11.150 -5.397 9.772 1.00 0.00 C ATOM 772 CD ARG A 51 11.264 -5.156 11.269 1.00 0.00 C ATOM 773 NE ARG A 51 11.125 -6.392 12.035 1.00 0.00 N ATOM 774 CZ ARG A 51 10.944 -6.425 13.351 1.00 0.00 C ATOM 775 NH1 ARG A 51 10.880 -5.296 14.043 1.00 0.00 N ATOM 776 NH2 ARG A 51 10.827 -7.589 13.976 1.00 0.00 N ATOM 0 H ARG A 51 11.953 -4.943 6.975 1.00 0.00 H new ATOM 0 HA ARG A 51 9.233 -5.012 7.884 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.743 -3.574 8.823 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.209 -3.479 9.666 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.377 -6.141 9.580 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.087 -5.807 9.396 1.00 0.00 H new ATOM 0 HD2 ARG A 51 12.229 -4.699 11.490 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.497 -4.448 11.582 1.00 0.00 H new ATOM 0 HE ARG A 51 11.169 -7.278 11.532 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.970 -4.399 13.565 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.741 -5.324 15.053 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.876 -8.459 13.446 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.688 -7.614 14.986 1.00 0.00 H new ATOM 790 N LYS A 52 10.469 -2.134 6.795 1.00 0.00 N ATOM 791 CA LYS A 52 10.097 -0.829 6.261 1.00 0.00 C ATOM 792 C LYS A 52 9.012 -0.965 5.198 1.00 0.00 C ATOM 793 O LYS A 52 8.013 -0.246 5.222 1.00 0.00 O ATOM 794 CB LYS A 52 11.323 -0.131 5.668 1.00 0.00 C ATOM 795 CG LYS A 52 11.083 1.328 5.320 1.00 0.00 C ATOM 796 CD LYS A 52 12.305 1.955 4.671 1.00 0.00 C ATOM 797 CE LYS A 52 12.253 3.474 4.737 1.00 0.00 C ATOM 798 NZ LYS A 52 13.441 4.098 4.090 1.00 0.00 N ATOM 0 H LYS A 52 11.475 -2.294 6.855 1.00 0.00 H new ATOM 0 HA LYS A 52 9.704 -0.227 7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.147 -0.196 6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.635 -0.664 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.231 1.406 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.826 1.881 6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.206 1.599 5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.369 1.637 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.345 3.828 4.248 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.198 3.791 5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.368 5.133 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.306 3.780 4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.479 3.817 3.090 1.00 0.00 H new ATOM 812 N ILE A 53 9.215 -1.892 4.267 1.00 0.00 N ATOM 813 CA ILE A 53 8.252 -2.123 3.198 1.00 0.00 C ATOM 814 C ILE A 53 6.881 -2.484 3.760 1.00 0.00 C ATOM 815 O ILE A 53 5.884 -1.830 3.456 1.00 0.00 O ATOM 816 CB ILE A 53 8.718 -3.247 2.253 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.071 -2.892 1.632 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.680 -3.493 1.170 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.837 -4.093 1.124 1.00 0.00 C ATOM 0 H ILE A 53 10.037 -2.495 4.232 1.00 0.00 H new ATOM 0 HA ILE A 53 8.178 -1.193 2.635 1.00 0.00 H new ATOM 0 HB ILE A 53 8.834 -4.163 2.832 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.912 -2.197 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.677 -2.372 2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.024 -4.290 0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.736 -3.785 1.630 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.535 -2.581 0.591 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.785 -3.766 0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.028 -4.779 1.950 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.251 -4.601 0.358 1.00 0.00 H new ATOM 831 N GLN A 54 6.841 -3.526 4.584 1.00 0.00 N ATOM 832 CA GLN A 54 5.592 -3.973 5.190 1.00 0.00 C ATOM 833 C GLN A 54 4.731 -2.783 5.601 1.00 0.00 C ATOM 834 O GLN A 54 3.538 -2.735 5.298 1.00 0.00 O ATOM 835 CB GLN A 54 5.878 -4.854 6.407 1.00 0.00 C ATOM 836 CG GLN A 54 6.258 -6.282 6.048 1.00 0.00 C ATOM 837 CD GLN A 54 6.735 -7.078 7.247 1.00 0.00 C ATOM 838 OE1 GLN A 54 6.786 -6.567 8.366 1.00 0.00 O ATOM 839 NE2 GLN A 54 7.088 -8.337 7.019 1.00 0.00 N ATOM 0 H GLN A 54 7.658 -4.076 4.847 1.00 0.00 H new ATOM 0 HA GLN A 54 5.045 -4.556 4.449 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.685 -4.407 6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 54 4.996 -4.871 7.048 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.397 -6.782 5.604 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.043 -6.266 5.292 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.030 -8.720 6.075 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.417 -8.921 7.787 1.00 0.00 H new ATOM 848 N CYS A 55 5.342 -1.826 6.290 1.00 0.00 N ATOM 849 CA CYS A 55 4.630 -0.637 6.744 1.00 0.00 C ATOM 850 C CYS A 55 3.884 0.024 5.589 1.00 0.00 C ATOM 851 O CYS A 55 2.720 0.400 5.723 1.00 0.00 O ATOM 852 CB CYS A 55 5.606 0.359 7.372 1.00 0.00 C ATOM 853 SG CYS A 55 4.848 1.480 8.570 1.00 0.00 S ATOM 0 H CYS A 55 6.329 -1.850 6.547 1.00 0.00 H new ATOM 0 HA CYS A 55 3.902 -0.944 7.495 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.406 -0.194 7.864 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.066 0.949 6.579 1.00 0.00 H new ATOM 0 HG CYS A 55 5.753 2.282 9.047 1.00 0.00 H new ATOM 859 N TRP A 56 4.563 0.162 4.456 1.00 0.00 N ATOM 860 CA TRP A 56 3.965 0.779 3.277 1.00 0.00 C ATOM 861 C TRP A 56 2.667 0.077 2.895 1.00 0.00 C ATOM 862 O TRP A 56 1.664 0.726 2.596 1.00 0.00 O ATOM 863 CB TRP A 56 4.945 0.741 2.103 1.00 0.00 C ATOM 864 CG TRP A 56 4.452 1.476 0.894 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.842 2.716 0.474 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.478 1.019 -0.050 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.168 3.057 -0.674 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.326 2.032 -1.016 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.720 -0.149 -0.173 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.447 1.911 -2.089 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.848 -0.267 -1.239 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.717 0.757 -2.186 1.00 0.00 C ATOM 0 H TRP A 56 5.527 -0.145 4.328 1.00 0.00 H new ATOM 0 HA TRP A 56 3.737 1.818 3.517 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.896 1.171 2.418 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.139 -0.297 1.834 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.573 3.337 0.971 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.277 3.931 -1.188 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.814 -0.944 0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.345 2.700 -2.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.257 -1.165 -1.344 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.027 0.634 -3.008 1.00 0.00 H new ATOM 883 N PHE A 57 2.692 -1.251 2.907 1.00 0.00 N ATOM 884 CA PHE A 57 1.516 -2.041 2.560 1.00 0.00 C ATOM 885 C PHE A 57 0.359 -1.739 3.509 1.00 0.00 C ATOM 886 O PHE A 57 -0.767 -1.495 3.074 1.00 0.00 O ATOM 887 CB PHE A 57 1.848 -3.534 2.601 1.00 0.00 C ATOM 888 CG PHE A 57 2.387 -4.064 1.303 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.529 -4.523 0.317 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.752 -4.102 1.070 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.024 -5.012 -0.878 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.253 -4.589 -0.123 1.00 0.00 C ATOM 893 CZ PHE A 57 3.387 -5.044 -1.099 1.00 0.00 C ATOM 0 H PHE A 57 3.513 -1.803 3.153 1.00 0.00 H new ATOM 0 HA PHE A 57 1.213 -1.771 1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.579 -3.714 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.949 -4.091 2.866 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.462 -4.499 0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.433 -3.747 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.345 -5.369 -1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.319 -4.614 -0.292 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.775 -5.424 -2.033 1.00 0.00 H new ATOM 903 N ARG A 58 0.646 -1.759 4.807 1.00 0.00 N ATOM 904 CA ARG A 58 -0.370 -1.490 5.817 1.00 0.00 C ATOM 905 C ARG A 58 -1.027 -0.134 5.580 1.00 0.00 C ATOM 906 O ARG A 58 -2.236 0.021 5.757 1.00 0.00 O ATOM 907 CB ARG A 58 0.249 -1.531 7.216 1.00 0.00 C ATOM 908 CG ARG A 58 -0.653 -0.959 8.298 1.00 0.00 C ATOM 909 CD ARG A 58 -0.343 -1.563 9.658 1.00 0.00 C ATOM 910 NE ARG A 58 -0.644 -2.992 9.704 1.00 0.00 N ATOM 911 CZ ARG A 58 -1.878 -3.483 9.701 1.00 0.00 C ATOM 912 NH1 ARG A 58 -2.921 -2.665 9.653 1.00 0.00 N ATOM 913 NH2 ARG A 58 -2.071 -4.795 9.744 1.00 0.00 N ATOM 0 H ARG A 58 1.573 -1.959 5.183 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.135 -2.263 5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.493 -2.564 7.466 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.187 -0.976 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.529 0.123 8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.695 -1.150 8.043 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.710 -1.407 9.893 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.921 -1.046 10.424 1.00 0.00 H new ATOM 0 HE ARG A 58 0.136 -3.648 9.740 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.777 -1.656 9.618 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.868 -3.045 9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.271 -5.427 9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.019 -5.171 9.742 1.00 0.00 H new ATOM 927 N HIS A 59 -0.224 0.846 5.178 1.00 0.00 N ATOM 928 CA HIS A 59 -0.727 2.189 4.916 1.00 0.00 C ATOM 929 C HIS A 59 -1.558 2.218 3.637 1.00 0.00 C ATOM 930 O HIS A 59 -2.551 2.940 3.546 1.00 0.00 O ATOM 931 CB HIS A 59 0.433 3.179 4.807 1.00 0.00 C ATOM 932 CG HIS A 59 0.031 4.601 5.052 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.710 5.437 5.915 1.00 0.00 N ATOM 934 CD2 HIS A 59 -0.985 5.335 4.542 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.127 6.622 5.925 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.904 6.587 5.099 1.00 0.00 N ATOM 0 H HIS A 59 0.779 0.735 5.027 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.366 2.480 5.750 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.206 2.900 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.875 3.101 3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.723 4.998 3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.440 7.475 6.509 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.537 7.364 4.907 1.00 0.00 H new