USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 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 21 HIS :FLIP no HD1:sc= -1.92 F(o=-3.8!,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 26 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.46) USER MOD Single : A 27 TYR OH : rot -69:sc= 0.701 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.079) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 42 MET CE :methyl -147:sc= -0.794 (180deg=-1.3) USER MOD Single : A 43 MET CE :methyl 144:sc= -0.603 (180deg=-2.13!) USER MOD Single : A 44 SER OG : rot 42:sc= 0.189 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.9!) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0562 (180deg=-0.34) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HE2:sc= -0.0245 X(o=-0.024,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -10.041 10.397 5.505 1.00 0.00 N ATOM 199 CA ARG A 18 -10.379 9.655 6.714 1.00 0.00 C ATOM 200 C ARG A 18 -10.295 8.151 6.469 1.00 0.00 C ATOM 201 O ARG A 18 -9.531 7.447 7.129 1.00 0.00 O ATOM 202 CB ARG A 18 -11.785 10.027 7.190 1.00 0.00 C ATOM 203 CG ARG A 18 -11.811 11.209 8.145 1.00 0.00 C ATOM 204 CD ARG A 18 -11.884 12.530 7.395 1.00 0.00 C ATOM 205 NE ARG A 18 -13.258 12.899 7.069 1.00 0.00 N ATOM 206 CZ ARG A 18 -13.620 14.119 6.687 1.00 0.00 C ATOM 207 NH1 ARG A 18 -12.714 15.081 6.583 1.00 0.00 N ATOM 208 NH2 ARG A 18 -14.892 14.378 6.408 1.00 0.00 N ATOM 0 HA ARG A 18 -9.659 9.921 7.487 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.404 10.257 6.323 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.234 9.164 7.681 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.668 11.120 8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.918 11.193 8.770 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.432 13.316 8.000 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.300 12.458 6.477 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.979 12.181 7.138 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.736 14.886 6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.995 16.017 6.289 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.592 13.640 6.487 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.169 15.315 6.115 1.00 0.00 H new ATOM 222 N TRP A 19 -11.085 7.666 5.518 1.00 0.00 N ATOM 223 CA TRP A 19 -11.100 6.246 5.187 1.00 0.00 C ATOM 224 C TRP A 19 -11.027 6.038 3.678 1.00 0.00 C ATOM 225 O TRP A 19 -11.495 6.872 2.903 1.00 0.00 O ATOM 226 CB TRP A 19 -12.362 5.585 5.745 1.00 0.00 C ATOM 227 CG TRP A 19 -13.576 6.460 5.664 1.00 0.00 C ATOM 228 CD1 TRP A 19 -14.052 7.293 6.636 1.00 0.00 C ATOM 229 CD2 TRP A 19 -14.469 6.586 4.553 1.00 0.00 C ATOM 230 NE1 TRP A 19 -15.187 7.930 6.196 1.00 0.00 N ATOM 231 CE2 TRP A 19 -15.463 7.514 4.920 1.00 0.00 C ATOM 232 CE3 TRP A 19 -14.525 6.007 3.282 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -16.500 7.873 4.062 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -15.554 6.365 2.432 1.00 0.00 C ATOM 235 CH2 TRP A 19 -16.530 7.291 2.824 1.00 0.00 C ATOM 0 H TRP A 19 -11.724 8.235 4.963 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.224 5.783 5.641 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.552 4.661 5.198 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.190 5.310 6.786 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -13.602 7.431 7.608 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -15.735 8.603 6.732 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.777 5.293 2.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -17.254 8.585 4.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -15.607 5.923 1.448 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -17.321 7.550 2.136 1.00 0.00 H new ATOM 246 N CYS A 20 -10.436 4.920 3.268 1.00 0.00 N ATOM 247 CA CYS A 20 -10.301 4.602 1.852 1.00 0.00 C ATOM 248 C CYS A 20 -11.590 3.998 1.304 1.00 0.00 C ATOM 249 O CYS A 20 -12.424 3.497 2.060 1.00 0.00 O ATOM 250 CB CYS A 20 -9.137 3.633 1.634 1.00 0.00 C ATOM 251 SG CYS A 20 -7.497 4.356 1.955 1.00 0.00 S ATOM 0 H CYS A 20 -10.043 4.220 3.897 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.099 5.529 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.273 2.767 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.168 3.271 0.606 1.00 0.00 H new ATOM 256 N HIS A 21 -11.748 4.049 -0.015 1.00 0.00 N ATOM 257 CA HIS A 21 -12.936 3.506 -0.664 1.00 0.00 C ATOM 258 C HIS A 21 -12.589 2.925 -2.032 1.00 0.00 C ATOM 259 O HIS A 21 -12.333 3.663 -2.983 1.00 0.00 O ATOM 260 CB HIS A 21 -14.003 4.591 -0.813 1.00 0.00 C ATOM 261 CG HIS A 21 -15.231 4.128 -1.534 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.399 3.683 -2.802 1.00 0.00 N flip ATOM 263 CD2 HIS A 21 -16.479 4.090 -0.948 1.00 0.00 C flip ATOM 264 CE1 HIS A 21 -16.731 3.387 -2.956 1.00 0.00 C flip ATOM 265 NE2 HIS A 21 -17.360 3.640 -1.823 1.00 0.00 N flip ATOM 0 H HIS A 21 -11.069 4.461 -0.655 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.329 2.705 -0.037 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.286 4.949 0.177 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.575 5.439 -1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.701 4.383 0.068 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.190 3.009 -3.858 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -18.357 3.510 -1.652 1.00 0.00 H new ATOM 274 N ASP A 22 -12.584 1.599 -2.122 1.00 0.00 N ATOM 275 CA ASP A 22 -12.269 0.920 -3.373 1.00 0.00 C ATOM 276 C ASP A 22 -13.510 0.249 -3.954 1.00 0.00 C ATOM 277 O ASP A 22 -13.838 0.436 -5.125 1.00 0.00 O ATOM 278 CB ASP A 22 -11.169 -0.120 -3.151 1.00 0.00 C ATOM 279 CG ASP A 22 -10.707 -0.759 -4.446 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.247 -0.020 -5.342 1.00 0.00 O ATOM 281 OD2 ASP A 22 -10.804 -1.998 -4.563 1.00 0.00 O ATOM 0 H ASP A 22 -12.794 0.974 -1.344 1.00 0.00 H new ATOM 0 HA ASP A 22 -11.914 1.667 -4.084 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.319 0.353 -2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.536 -0.895 -2.478 1.00 0.00 H new ATOM 286 N ASN A 23 -14.195 -0.534 -3.127 1.00 0.00 N ATOM 287 CA ASN A 23 -15.399 -1.234 -3.559 1.00 0.00 C ATOM 288 C ASN A 23 -16.526 -1.056 -2.546 1.00 0.00 C ATOM 289 O ASN A 23 -17.193 -2.018 -2.168 1.00 0.00 O ATOM 290 CB ASN A 23 -15.106 -2.723 -3.756 1.00 0.00 C ATOM 291 CG ASN A 23 -16.029 -3.365 -4.774 1.00 0.00 C ATOM 292 OD1 ASN A 23 -15.970 -3.055 -5.964 1.00 0.00 O ATOM 293 ND2 ASN A 23 -16.888 -4.264 -4.309 1.00 0.00 N ATOM 0 H ASN A 23 -13.937 -0.700 -2.154 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.717 -0.804 -4.509 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.072 -2.847 -4.078 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.207 -3.240 -2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -17.535 -4.729 -4.946 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -16.901 -4.490 -3.314 1.00 0.00 H new ATOM 300 N GLY A 24 -16.731 0.183 -2.109 1.00 0.00 N ATOM 301 CA GLY A 24 -17.778 0.465 -1.144 1.00 0.00 C ATOM 302 C GLY A 24 -17.306 0.301 0.287 1.00 0.00 C ATOM 303 O GLY A 24 -17.790 0.983 1.190 1.00 0.00 O ATOM 0 H GLY A 24 -16.191 0.996 -2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.138 1.483 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.622 -0.201 -1.324 1.00 0.00 H new ATOM 307 N VAL A 25 -16.359 -0.609 0.496 1.00 0.00 N ATOM 308 CA VAL A 25 -15.822 -0.862 1.827 1.00 0.00 C ATOM 309 C VAL A 25 -14.961 0.302 2.303 1.00 0.00 C ATOM 310 O VAL A 25 -14.152 0.838 1.547 1.00 0.00 O ATOM 311 CB VAL A 25 -14.983 -2.154 1.858 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.385 -2.369 3.240 1.00 0.00 C ATOM 313 CG2 VAL A 25 -15.829 -3.348 1.443 1.00 0.00 C ATOM 0 H VAL A 25 -15.948 -1.183 -0.240 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.675 -0.976 2.496 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.164 -2.052 1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.796 -3.286 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.744 -1.525 3.494 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.186 -2.450 3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.221 -4.252 1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -16.669 -3.455 2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.204 -3.194 0.431 1.00 0.00 H new ATOM 323 N ASN A 26 -15.140 0.688 3.562 1.00 0.00 N ATOM 324 CA ASN A 26 -14.379 1.790 4.140 1.00 0.00 C ATOM 325 C ASN A 26 -13.199 1.268 4.954 1.00 0.00 C ATOM 326 O ASN A 26 -13.343 0.932 6.130 1.00 0.00 O ATOM 327 CB ASN A 26 -15.281 2.653 5.024 1.00 0.00 C ATOM 328 CG ASN A 26 -16.611 2.962 4.365 1.00 0.00 C ATOM 329 OD1 ASN A 26 -17.664 2.529 4.834 1.00 0.00 O ATOM 330 ND2 ASN A 26 -16.569 3.713 3.271 1.00 0.00 N ATOM 0 H ASN A 26 -15.805 0.254 4.202 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.993 2.399 3.323 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.457 2.140 5.969 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.769 3.586 5.259 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.432 3.953 2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.673 4.050 2.918 1.00 0.00 H new ATOM 337 N TYR A 27 -12.033 1.203 4.321 1.00 0.00 N ATOM 338 CA TYR A 27 -10.828 0.720 4.985 1.00 0.00 C ATOM 339 C TYR A 27 -10.142 1.845 5.753 1.00 0.00 C ATOM 340 O TYR A 27 -10.154 3.001 5.329 1.00 0.00 O ATOM 341 CB TYR A 27 -9.861 0.122 3.962 1.00 0.00 C ATOM 342 CG TYR A 27 -10.530 -0.787 2.956 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.668 -2.147 3.202 1.00 0.00 C ATOM 344 CD2 TYR A 27 -11.025 -0.285 1.759 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.278 -2.981 2.285 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.637 -1.111 0.836 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.761 -2.459 1.104 1.00 0.00 C ATOM 348 OH TYR A 27 -12.370 -3.286 0.189 1.00 0.00 O ATOM 0 H TYR A 27 -11.897 1.479 3.349 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.120 -0.055 5.694 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.361 0.932 3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.089 -0.439 4.489 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.292 -2.560 4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.930 0.770 1.546 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.376 -4.036 2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.016 -0.704 -0.090 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.702 -3.884 -0.207 1.00 0.00 H new ATOM 358 N LYS A 28 -9.542 1.498 6.887 1.00 0.00 N ATOM 359 CA LYS A 28 -8.848 2.476 7.716 1.00 0.00 C ATOM 360 C LYS A 28 -7.388 2.610 7.293 1.00 0.00 C ATOM 361 O LYS A 28 -6.810 1.683 6.724 1.00 0.00 O ATOM 362 CB LYS A 28 -8.928 2.074 9.191 1.00 0.00 C ATOM 363 CG LYS A 28 -10.296 2.301 9.809 1.00 0.00 C ATOM 364 CD LYS A 28 -11.271 1.201 9.424 1.00 0.00 C ATOM 365 CE LYS A 28 -12.640 1.427 10.047 1.00 0.00 C ATOM 366 NZ LYS A 28 -13.648 0.454 9.540 1.00 0.00 N ATOM 0 H LYS A 28 -9.523 0.546 7.253 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.337 3.441 7.582 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.666 1.020 9.287 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.186 2.640 9.754 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.204 2.343 10.894 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.687 3.265 9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.366 1.161 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.878 0.236 9.746 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.565 1.340 11.131 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.974 2.442 9.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.567 0.641 9.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.739 0.554 8.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.342 -0.513 9.768 1.00 0.00 H new ATOM 380 N ILE A 29 -6.798 3.766 7.576 1.00 0.00 N ATOM 381 CA ILE A 29 -5.406 4.018 7.227 1.00 0.00 C ATOM 382 C ILE A 29 -4.488 2.957 7.825 1.00 0.00 C ATOM 383 O ILE A 29 -4.347 2.858 9.043 1.00 0.00 O ATOM 384 CB ILE A 29 -4.947 5.407 7.709 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.806 6.501 7.071 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.477 5.623 7.382 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.603 7.867 7.690 1.00 0.00 C ATOM 0 H ILE A 29 -7.262 4.543 8.046 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.342 3.980 6.140 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.069 5.458 8.791 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.578 6.556 6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.857 6.224 7.158 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.168 6.609 7.729 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.878 4.860 7.878 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.330 5.555 6.304 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.243 8.593 7.188 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.859 7.828 8.749 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.561 8.165 7.579 1.00 0.00 H new ATOM 399 N GLY A 30 -3.864 2.165 6.958 1.00 0.00 N ATOM 400 CA GLY A 30 -2.967 1.122 7.419 1.00 0.00 C ATOM 401 C GLY A 30 -3.548 -0.266 7.236 1.00 0.00 C ATOM 402 O GLY A 30 -2.824 -1.214 6.935 1.00 0.00 O ATOM 0 H GLY A 30 -3.964 2.227 5.945 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.024 1.192 6.877 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.741 1.282 8.473 1.00 0.00 H new ATOM 406 N GLU A 31 -4.859 -0.386 7.421 1.00 0.00 N ATOM 407 CA GLU A 31 -5.536 -1.669 7.277 1.00 0.00 C ATOM 408 C GLU A 31 -5.204 -2.312 5.934 1.00 0.00 C ATOM 409 O GLU A 31 -4.650 -1.667 5.043 1.00 0.00 O ATOM 410 CB GLU A 31 -7.050 -1.490 7.409 1.00 0.00 C ATOM 411 CG GLU A 31 -7.556 -1.616 8.836 1.00 0.00 C ATOM 412 CD GLU A 31 -7.675 -3.058 9.288 1.00 0.00 C ATOM 413 OE1 GLU A 31 -8.681 -3.709 8.938 1.00 0.00 O ATOM 414 OE2 GLU A 31 -6.760 -3.536 9.991 1.00 0.00 O ATOM 0 H GLU A 31 -5.473 0.389 7.671 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.185 -2.327 8.072 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.327 -0.510 7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.551 -2.233 6.788 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.880 -1.084 9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.530 -1.133 8.916 1.00 0.00 H new ATOM 421 N LYS A 32 -5.545 -3.589 5.795 1.00 0.00 N ATOM 422 CA LYS A 32 -5.284 -4.321 4.561 1.00 0.00 C ATOM 423 C LYS A 32 -6.448 -5.247 4.222 1.00 0.00 C ATOM 424 O LYS A 32 -7.003 -5.908 5.099 1.00 0.00 O ATOM 425 CB LYS A 32 -3.994 -5.133 4.688 1.00 0.00 C ATOM 426 CG LYS A 32 -2.769 -4.285 4.986 1.00 0.00 C ATOM 427 CD LYS A 32 -2.566 -4.104 6.481 1.00 0.00 C ATOM 428 CE LYS A 32 -1.157 -3.629 6.799 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.222 -4.768 7.011 1.00 0.00 N ATOM 0 H LYS A 32 -6.003 -4.139 6.522 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.172 -3.596 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.116 -5.872 5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.828 -5.683 3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.886 -4.755 4.552 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.877 -3.309 4.512 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.289 -3.383 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.757 -5.048 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.791 -3.006 5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.177 -3.005 7.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.728 -4.402 7.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.557 -5.349 7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.183 -5.350 6.150 1.00 0.00 H new ATOM 443 N TRP A 33 -6.811 -5.289 2.945 1.00 0.00 N ATOM 444 CA TRP A 33 -7.909 -6.136 2.491 1.00 0.00 C ATOM 445 C TRP A 33 -7.546 -6.847 1.192 1.00 0.00 C ATOM 446 O TRP A 33 -6.522 -6.550 0.576 1.00 0.00 O ATOM 447 CB TRP A 33 -9.175 -5.302 2.293 1.00 0.00 C ATOM 448 CG TRP A 33 -9.028 -4.237 1.248 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.464 -4.290 -0.045 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.399 -2.960 1.409 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.145 -3.124 -0.698 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.492 -2.292 0.172 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.769 -2.316 2.477 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.976 -1.014 -0.023 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.257 -1.047 2.281 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.364 -0.407 1.040 1.00 0.00 C ATOM 0 H TRP A 33 -6.362 -4.747 2.206 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.095 -6.889 3.257 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.997 -5.962 2.015 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.446 -4.836 3.240 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.984 -5.126 -0.489 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.360 -2.912 -1.672 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.684 -2.801 3.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.056 -0.519 -0.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.766 -0.541 3.099 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.955 0.585 0.919 1.00 0.00 H new ATOM 467 N ASP A 34 -8.390 -7.787 0.781 1.00 0.00 N ATOM 468 CA ASP A 34 -8.158 -8.540 -0.446 1.00 0.00 C ATOM 469 C ASP A 34 -9.080 -8.058 -1.562 1.00 0.00 C ATOM 470 O ASP A 34 -10.205 -7.628 -1.308 1.00 0.00 O ATOM 471 CB ASP A 34 -8.371 -10.034 -0.201 1.00 0.00 C ATOM 472 CG ASP A 34 -7.333 -10.621 0.735 1.00 0.00 C ATOM 473 OD1 ASP A 34 -7.339 -10.259 1.931 1.00 0.00 O ATOM 474 OD2 ASP A 34 -6.516 -11.444 0.273 1.00 0.00 O ATOM 0 H ASP A 34 -9.241 -8.046 1.280 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.126 -8.374 -0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.365 -10.192 0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.338 -10.564 -1.153 1.00 0.00 H new ATOM 479 N ARG A 35 -8.595 -8.133 -2.797 1.00 0.00 N ATOM 480 CA ARG A 35 -9.375 -7.702 -3.951 1.00 0.00 C ATOM 481 C ARG A 35 -8.952 -8.460 -5.206 1.00 0.00 C ATOM 482 O ARG A 35 -7.943 -9.164 -5.206 1.00 0.00 O ATOM 483 CB ARG A 35 -9.210 -6.197 -4.172 1.00 0.00 C ATOM 484 CG ARG A 35 -7.808 -5.794 -4.601 1.00 0.00 C ATOM 485 CD ARG A 35 -7.830 -4.552 -5.477 1.00 0.00 C ATOM 486 NE ARG A 35 -8.644 -4.741 -6.675 1.00 0.00 N ATOM 487 CZ ARG A 35 -9.200 -3.741 -7.351 1.00 0.00 C ATOM 488 NH1 ARG A 35 -9.030 -2.489 -6.949 1.00 0.00 N ATOM 489 NH2 ARG A 35 -9.928 -3.993 -8.431 1.00 0.00 N ATOM 0 H ARG A 35 -7.666 -8.488 -3.024 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.424 -7.920 -3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.921 -5.870 -4.931 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.463 -5.673 -3.250 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.196 -5.608 -3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.342 -6.616 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.219 -3.711 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.811 -4.295 -5.768 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.794 -5.692 -7.011 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.471 -2.291 -6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.458 -1.724 -7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.061 -4.955 -8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.354 -3.225 -8.949 1.00 0.00 H new ATOM 503 N GLN A 36 -9.732 -8.311 -6.272 1.00 0.00 N ATOM 504 CA GLN A 36 -9.439 -8.983 -7.532 1.00 0.00 C ATOM 505 C GLN A 36 -8.348 -8.245 -8.302 1.00 0.00 C ATOM 506 O GLN A 36 -8.343 -7.017 -8.368 1.00 0.00 O ATOM 507 CB GLN A 36 -10.703 -9.083 -8.387 1.00 0.00 C ATOM 508 CG GLN A 36 -10.657 -10.205 -9.412 1.00 0.00 C ATOM 509 CD GLN A 36 -11.621 -9.985 -10.562 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.744 -9.522 -10.365 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.185 -10.317 -11.771 1.00 0.00 N ATOM 0 H GLN A 36 -10.571 -7.731 -6.288 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.082 -9.987 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.562 -9.234 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.858 -8.136 -8.904 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.644 -10.293 -9.804 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.892 -11.150 -8.922 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.246 -10.698 -11.888 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.789 -10.191 -12.583 1.00 0.00 H new ATOM 520 N GLY A 37 -7.423 -9.004 -8.881 1.00 0.00 N ATOM 521 CA GLY A 37 -6.339 -8.405 -9.638 1.00 0.00 C ATOM 522 C GLY A 37 -6.660 -8.283 -11.114 1.00 0.00 C ATOM 523 O GLY A 37 -7.759 -8.629 -11.547 1.00 0.00 O ATOM 0 H GLY A 37 -7.405 -10.023 -8.840 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.121 -7.416 -9.234 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.438 -9.006 -9.514 1.00 0.00 H new ATOM 527 N GLU A 38 -5.700 -7.789 -11.889 1.00 0.00 N ATOM 528 CA GLU A 38 -5.888 -7.620 -13.325 1.00 0.00 C ATOM 529 C GLU A 38 -6.459 -8.889 -13.951 1.00 0.00 C ATOM 530 O GLU A 38 -7.509 -8.859 -14.592 1.00 0.00 O ATOM 531 CB GLU A 38 -4.562 -7.259 -13.997 1.00 0.00 C ATOM 532 CG GLU A 38 -4.243 -5.773 -13.955 1.00 0.00 C ATOM 533 CD GLU A 38 -3.988 -5.271 -12.547 1.00 0.00 C ATOM 534 OE1 GLU A 38 -3.186 -5.902 -11.827 1.00 0.00 O ATOM 535 OE2 GLU A 38 -4.592 -4.247 -12.165 1.00 0.00 O ATOM 0 H GLU A 38 -4.784 -7.499 -11.547 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.598 -6.807 -13.480 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.756 -7.809 -13.511 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.590 -7.587 -15.036 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.366 -5.576 -14.571 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.071 -5.215 -14.391 1.00 0.00 H new ATOM 542 N ASN A 39 -5.759 -10.002 -13.762 1.00 0.00 N ATOM 543 CA ASN A 39 -6.195 -11.282 -14.309 1.00 0.00 C ATOM 544 C ASN A 39 -6.762 -12.178 -13.212 1.00 0.00 C ATOM 545 O ASN A 39 -6.524 -13.385 -13.197 1.00 0.00 O ATOM 546 CB ASN A 39 -5.029 -11.986 -15.006 1.00 0.00 C ATOM 547 CG ASN A 39 -4.250 -11.053 -15.913 1.00 0.00 C ATOM 548 OD1 ASN A 39 -4.661 -10.780 -17.041 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.119 -10.560 -15.423 1.00 0.00 N ATOM 0 H ASN A 39 -4.887 -10.044 -13.234 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.982 -11.088 -15.038 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.358 -12.402 -14.255 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.411 -12.823 -15.591 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.552 -9.927 -15.987 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.817 -10.814 -14.482 1.00 0.00 H new ATOM 556 N GLY A 40 -7.514 -11.577 -12.294 1.00 0.00 N ATOM 557 CA GLY A 40 -8.103 -12.336 -11.206 1.00 0.00 C ATOM 558 C GLY A 40 -7.164 -12.480 -10.025 1.00 0.00 C ATOM 559 O GLY A 40 -7.592 -12.412 -8.873 1.00 0.00 O ATOM 0 H GLY A 40 -7.725 -10.579 -12.285 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.020 -11.845 -10.879 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.382 -13.326 -11.567 1.00 0.00 H new ATOM 563 N GLN A 41 -5.882 -12.681 -10.311 1.00 0.00 N ATOM 564 CA GLN A 41 -4.881 -12.838 -9.262 1.00 0.00 C ATOM 565 C GLN A 41 -5.217 -11.969 -8.055 1.00 0.00 C ATOM 566 O GLN A 41 -5.403 -10.759 -8.182 1.00 0.00 O ATOM 567 CB GLN A 41 -3.493 -12.478 -9.794 1.00 0.00 C ATOM 568 CG GLN A 41 -3.430 -11.110 -10.453 1.00 0.00 C ATOM 569 CD GLN A 41 -2.039 -10.509 -10.420 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.523 -10.277 -9.219 1.00 0.00 O flip ATOM 571 NE2 GLN A 41 -1.434 -10.257 -11.462 1.00 0.00 N flip ATOM 0 H GLN A 41 -5.512 -12.739 -11.260 1.00 0.00 H new ATOM 0 HA GLN A 41 -4.882 -13.882 -8.947 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.779 -12.509 -8.971 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.182 -13.234 -10.515 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.761 -11.194 -11.488 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.124 -10.437 -9.950 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.869 -10.452 -12.364 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.498 -9.854 -11.423 1.00 0.00 H new ATOM 580 N MET A 42 -5.293 -12.593 -6.884 1.00 0.00 N ATOM 581 CA MET A 42 -5.606 -11.876 -5.654 1.00 0.00 C ATOM 582 C MET A 42 -4.588 -10.769 -5.397 1.00 0.00 C ATOM 583 O MET A 42 -3.387 -10.961 -5.586 1.00 0.00 O ATOM 584 CB MET A 42 -5.637 -12.842 -4.468 1.00 0.00 C ATOM 585 CG MET A 42 -6.911 -13.667 -4.391 1.00 0.00 C ATOM 586 SD MET A 42 -7.178 -14.381 -2.757 1.00 0.00 S ATOM 587 CE MET A 42 -8.175 -13.106 -1.990 1.00 0.00 C ATOM 0 H MET A 42 -5.142 -13.594 -6.761 1.00 0.00 H new ATOM 0 HA MET A 42 -6.590 -11.422 -5.768 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.782 -13.514 -4.535 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.525 -12.274 -3.544 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.763 -13.039 -4.652 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.866 -14.467 -5.130 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.951 -13.061 -0.924 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.951 -12.143 -2.449 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.231 -13.337 -2.129 1.00 0.00 H new ATOM 597 N MET A 43 -5.076 -9.611 -4.964 1.00 0.00 N ATOM 598 CA MET A 43 -4.207 -8.475 -4.680 1.00 0.00 C ATOM 599 C MET A 43 -4.539 -7.863 -3.323 1.00 0.00 C ATOM 600 O MET A 43 -5.707 -7.656 -2.994 1.00 0.00 O ATOM 601 CB MET A 43 -4.341 -7.416 -5.776 1.00 0.00 C ATOM 602 CG MET A 43 -4.054 -7.947 -7.171 1.00 0.00 C ATOM 603 SD MET A 43 -3.510 -6.657 -8.307 1.00 0.00 S ATOM 604 CE MET A 43 -2.136 -5.959 -7.394 1.00 0.00 C ATOM 0 H MET A 43 -6.068 -9.435 -4.802 1.00 0.00 H new ATOM 0 HA MET A 43 -3.178 -8.834 -4.656 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.351 -7.006 -5.753 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.658 -6.594 -5.561 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.287 -8.720 -7.111 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.953 -8.420 -7.568 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.349 -5.666 -8.089 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.475 -5.084 -6.839 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.747 -6.702 -6.698 1.00 0.00 H new ATOM 614 N SER A 44 -3.505 -7.575 -2.539 1.00 0.00 N ATOM 615 CA SER A 44 -3.688 -6.990 -1.216 1.00 0.00 C ATOM 616 C SER A 44 -3.463 -5.482 -1.252 1.00 0.00 C ATOM 617 O SER A 44 -2.349 -5.014 -1.493 1.00 0.00 O ATOM 618 CB SER A 44 -2.730 -7.636 -0.213 1.00 0.00 C ATOM 619 OG SER A 44 -1.408 -7.674 -0.721 1.00 0.00 O ATOM 0 H SER A 44 -2.532 -7.737 -2.797 1.00 0.00 H new ATOM 0 HA SER A 44 -4.714 -7.179 -0.902 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.747 -7.077 0.723 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.065 -8.648 0.014 1.00 0.00 H new ATOM 0 HG SER A 44 -1.205 -6.826 -1.168 1.00 0.00 H new ATOM 625 N CYS A 45 -4.528 -4.725 -1.012 1.00 0.00 N ATOM 626 CA CYS A 45 -4.449 -3.269 -1.018 1.00 0.00 C ATOM 627 C CYS A 45 -4.312 -2.726 0.402 1.00 0.00 C ATOM 628 O CYS A 45 -5.119 -3.037 1.279 1.00 0.00 O ATOM 629 CB CYS A 45 -5.689 -2.673 -1.686 1.00 0.00 C ATOM 630 SG CYS A 45 -5.930 -3.202 -3.413 1.00 0.00 S ATOM 0 H CYS A 45 -5.457 -5.096 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.564 -2.980 -1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.569 -2.950 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.617 -1.586 -1.657 1.00 0.00 H new ATOM 635 N THR A 46 -3.285 -1.912 0.622 1.00 0.00 N ATOM 636 CA THR A 46 -3.041 -1.326 1.934 1.00 0.00 C ATOM 637 C THR A 46 -3.341 0.168 1.933 1.00 0.00 C ATOM 638 O THR A 46 -2.709 0.938 1.209 1.00 0.00 O ATOM 639 CB THR A 46 -1.584 -1.546 2.385 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.300 -2.947 2.457 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.335 -0.902 3.741 1.00 0.00 C ATOM 0 H THR A 46 -2.608 -1.643 -0.092 1.00 0.00 H new ATOM 0 HA THR A 46 -3.710 -1.827 2.634 1.00 0.00 H new ATOM 0 HB THR A 46 -0.925 -1.080 1.652 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.372 -3.078 2.743 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.300 -1.070 4.039 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.524 0.169 3.675 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.002 -1.343 4.481 1.00 0.00 H new ATOM 649 N CYS A 47 -4.308 0.573 2.749 1.00 0.00 N ATOM 650 CA CYS A 47 -4.692 1.976 2.844 1.00 0.00 C ATOM 651 C CYS A 47 -3.521 2.830 3.322 1.00 0.00 C ATOM 652 O CYS A 47 -3.050 2.682 4.450 1.00 0.00 O ATOM 653 CB CYS A 47 -5.878 2.139 3.796 1.00 0.00 C ATOM 654 SG CYS A 47 -6.654 3.787 3.743 1.00 0.00 S ATOM 0 H CYS A 47 -4.841 -0.051 3.355 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.984 2.314 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.630 1.387 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.543 1.940 4.814 1.00 0.00 H new ATOM 659 N LEU A 48 -3.055 3.724 2.456 1.00 0.00 N ATOM 660 CA LEU A 48 -1.939 4.602 2.789 1.00 0.00 C ATOM 661 C LEU A 48 -2.439 5.920 3.371 1.00 0.00 C ATOM 662 O LEU A 48 -2.127 6.266 4.509 1.00 0.00 O ATOM 663 CB LEU A 48 -1.088 4.870 1.547 1.00 0.00 C ATOM 664 CG LEU A 48 -0.694 3.642 0.725 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.418 4.032 -0.719 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.520 2.958 1.336 1.00 0.00 C ATOM 0 H LEU A 48 -3.433 3.860 1.518 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.327 4.103 3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.633 5.556 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.177 5.381 1.859 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.527 2.939 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.139 3.145 -1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.314 4.476 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.397 4.755 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.786 2.086 0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.358 3.654 1.356 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.287 2.643 2.353 1.00 0.00 H new ATOM 678 N GLY A 49 -3.219 6.652 2.581 1.00 0.00 N ATOM 679 CA GLY A 49 -3.752 7.923 3.036 1.00 0.00 C ATOM 680 C GLY A 49 -3.067 9.107 2.381 1.00 0.00 C ATOM 681 O GLY A 49 -2.298 9.820 3.023 1.00 0.00 O ATOM 0 H GLY A 49 -3.491 6.387 1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.820 7.962 2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.639 7.995 4.118 1.00 0.00 H new ATOM 685 N ASN A 50 -3.347 9.314 1.098 1.00 0.00 N ATOM 686 CA ASN A 50 -2.750 10.418 0.355 1.00 0.00 C ATOM 687 C ASN A 50 -3.829 11.302 -0.265 1.00 0.00 C ATOM 688 O ASN A 50 -4.385 10.978 -1.313 1.00 0.00 O ATOM 689 CB ASN A 50 -1.824 9.882 -0.738 1.00 0.00 C ATOM 690 CG ASN A 50 -0.454 9.511 -0.205 1.00 0.00 C ATOM 691 OD1 ASN A 50 -0.108 9.840 0.930 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.333 8.823 -1.023 1.00 0.00 N ATOM 0 H ASN A 50 -3.983 8.732 0.552 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.168 11.020 1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.280 9.006 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.715 10.634 -1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.266 8.545 -0.719 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.004 8.572 -1.955 1.00 0.00 H new ATOM 699 N GLY A 51 -4.119 12.421 0.392 1.00 0.00 N ATOM 700 CA GLY A 51 -5.129 13.335 -0.109 1.00 0.00 C ATOM 701 C GLY A 51 -6.536 12.803 0.077 1.00 0.00 C ATOM 702 O GLY A 51 -7.318 13.351 0.854 1.00 0.00 O ATOM 0 H GLY A 51 -3.673 12.711 1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.035 14.292 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.952 13.522 -1.168 1.00 0.00 H new ATOM 706 N LYS A 52 -6.860 11.731 -0.638 1.00 0.00 N ATOM 707 CA LYS A 52 -8.183 11.123 -0.549 1.00 0.00 C ATOM 708 C LYS A 52 -8.113 9.767 0.144 1.00 0.00 C ATOM 709 O LYS A 52 -8.882 9.488 1.063 1.00 0.00 O ATOM 710 CB LYS A 52 -8.788 10.964 -1.946 1.00 0.00 C ATOM 711 CG LYS A 52 -7.945 10.112 -2.880 1.00 0.00 C ATOM 712 CD LYS A 52 -8.322 10.339 -4.334 1.00 0.00 C ATOM 713 CE LYS A 52 -7.276 9.766 -5.277 1.00 0.00 C ATOM 714 NZ LYS A 52 -5.992 10.516 -5.203 1.00 0.00 N ATOM 0 H LYS A 52 -6.225 11.265 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.819 11.781 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.778 10.518 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.922 11.951 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.890 10.347 -2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.074 9.059 -2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.288 9.877 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.434 11.407 -4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.100 8.719 -5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.654 9.794 -6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.427 10.323 -6.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.188 11.535 -5.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.462 10.214 -4.361 1.00 0.00 H new ATOM 728 N GLY A 53 -7.184 8.926 -0.301 1.00 0.00 N ATOM 729 CA GLY A 53 -7.030 7.610 0.289 1.00 0.00 C ATOM 730 C GLY A 53 -6.361 6.627 -0.651 1.00 0.00 C ATOM 731 O GLY A 53 -6.779 5.475 -0.755 1.00 0.00 O ATOM 0 H GLY A 53 -6.535 9.133 -1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.442 7.692 1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.010 7.226 0.574 1.00 0.00 H new ATOM 735 N GLU A 54 -5.319 7.084 -1.339 1.00 0.00 N ATOM 736 CA GLU A 54 -4.592 6.237 -2.277 1.00 0.00 C ATOM 737 C GLU A 54 -4.014 5.014 -1.571 1.00 0.00 C ATOM 738 O GLU A 54 -3.192 5.140 -0.662 1.00 0.00 O ATOM 739 CB GLU A 54 -3.470 7.029 -2.951 1.00 0.00 C ATOM 740 CG GLU A 54 -2.833 6.304 -4.125 1.00 0.00 C ATOM 741 CD GLU A 54 -1.771 7.136 -4.817 1.00 0.00 C ATOM 742 OE1 GLU A 54 -1.150 7.985 -4.145 1.00 0.00 O ATOM 743 OE2 GLU A 54 -1.561 6.937 -6.032 1.00 0.00 O ATOM 0 H GLU A 54 -4.960 8.036 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.294 5.897 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.867 7.983 -3.297 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.700 7.253 -2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.388 5.373 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.606 6.037 -4.845 1.00 0.00 H new ATOM 750 N PHE A 55 -4.449 3.832 -1.994 1.00 0.00 N ATOM 751 CA PHE A 55 -3.976 2.587 -1.401 1.00 0.00 C ATOM 752 C PHE A 55 -2.892 1.950 -2.267 1.00 0.00 C ATOM 753 O PHE A 55 -2.681 2.350 -3.412 1.00 0.00 O ATOM 754 CB PHE A 55 -5.139 1.610 -1.220 1.00 0.00 C ATOM 755 CG PHE A 55 -6.124 1.632 -2.353 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.861 0.949 -3.530 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.312 2.336 -2.242 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.766 0.969 -4.575 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.220 2.360 -3.284 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.947 1.674 -4.451 1.00 0.00 C ATOM 0 H PHE A 55 -5.128 3.710 -2.745 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.549 2.817 -0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.742 0.601 -1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.660 1.846 -0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.939 0.395 -3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.531 2.872 -1.331 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.550 0.434 -5.488 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -9.142 2.914 -3.186 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.656 1.689 -5.266 1.00 0.00 H new ATOM 770 N LYS A 56 -2.208 0.955 -1.712 1.00 0.00 N ATOM 771 CA LYS A 56 -1.147 0.261 -2.431 1.00 0.00 C ATOM 772 C LYS A 56 -1.470 -1.223 -2.578 1.00 0.00 C ATOM 773 O LYS A 56 -1.417 -1.979 -1.608 1.00 0.00 O ATOM 774 CB LYS A 56 0.188 0.433 -1.702 1.00 0.00 C ATOM 775 CG LYS A 56 1.395 0.375 -2.623 1.00 0.00 C ATOM 776 CD LYS A 56 2.590 1.096 -2.021 1.00 0.00 C ATOM 777 CE LYS A 56 3.775 1.102 -2.974 1.00 0.00 C ATOM 778 NZ LYS A 56 4.940 1.835 -2.406 1.00 0.00 N ATOM 0 H LYS A 56 -2.370 0.611 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.070 0.699 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.186 1.389 -1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.282 -0.345 -0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.656 -0.665 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.143 0.825 -3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.313 2.122 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.875 0.612 -1.087 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.066 0.076 -3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.480 1.563 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.727 1.816 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.670 2.821 -2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.238 1.380 -1.519 1.00 0.00 H new ATOM 792 N CYS A 57 -1.803 -1.632 -3.798 1.00 0.00 N ATOM 793 CA CYS A 57 -2.134 -3.025 -4.073 1.00 0.00 C ATOM 794 C CYS A 57 -0.934 -3.764 -4.658 1.00 0.00 C ATOM 795 O CYS A 57 -0.266 -3.265 -5.564 1.00 0.00 O ATOM 796 CB CYS A 57 -3.318 -3.109 -5.038 1.00 0.00 C ATOM 797 SG CYS A 57 -4.735 -2.063 -4.569 1.00 0.00 S ATOM 0 H CYS A 57 -1.851 -1.019 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.407 -3.500 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.982 -2.822 -6.034 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.650 -4.145 -5.100 1.00 0.00 H new ATOM 802 N ASP A 58 -0.667 -4.955 -4.134 1.00 0.00 N ATOM 803 CA ASP A 58 0.452 -5.764 -4.605 1.00 0.00 C ATOM 804 C ASP A 58 0.085 -7.244 -4.616 1.00 0.00 C ATOM 805 O ASP A 58 -0.766 -7.704 -3.854 1.00 0.00 O ATOM 806 CB ASP A 58 1.680 -5.536 -3.723 1.00 0.00 C ATOM 807 CG ASP A 58 1.422 -5.884 -2.270 1.00 0.00 C ATOM 808 OD1 ASP A 58 0.675 -5.137 -1.604 1.00 0.00 O ATOM 809 OD2 ASP A 58 1.967 -6.904 -1.799 1.00 0.00 O ATOM 0 H ASP A 58 -1.210 -5.382 -3.383 1.00 0.00 H new ATOM 0 HA ASP A 58 0.686 -5.459 -5.625 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.509 -6.138 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.987 -4.492 -3.795 1.00 0.00 H new ATOM 814 N PRO A 59 0.741 -8.010 -5.501 1.00 0.00 N ATOM 815 CA PRO A 59 0.500 -9.450 -5.633 1.00 0.00 C ATOM 816 C PRO A 59 1.008 -10.236 -4.429 1.00 0.00 C ATOM 817 O PRO A 59 2.119 -10.007 -3.949 1.00 0.00 O ATOM 818 CB PRO A 59 1.289 -9.828 -6.889 1.00 0.00 C ATOM 819 CG PRO A 59 2.361 -8.798 -6.987 1.00 0.00 C ATOM 820 CD PRO A 59 1.768 -7.530 -6.440 1.00 0.00 C ATOM 0 HA PRO A 59 -0.563 -9.681 -5.695 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.709 -10.830 -6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.652 -9.822 -7.773 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.241 -9.095 -6.416 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.681 -8.665 -8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.518 -6.920 -5.937 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.335 -6.916 -7.230 1.00 0.00 H new ATOM 828 N HIS A 60 0.188 -11.163 -3.944 1.00 0.00 N ATOM 829 CA HIS A 60 0.556 -11.984 -2.796 1.00 0.00 C ATOM 830 C HIS A 60 1.871 -12.715 -3.049 1.00 0.00 C ATOM 831 O HIS A 60 2.376 -12.732 -4.171 1.00 0.00 O ATOM 832 CB HIS A 60 -0.551 -12.993 -2.488 1.00 0.00 C ATOM 833 CG HIS A 60 -1.709 -12.403 -1.743 1.00 0.00 C ATOM 834 ND1 HIS A 60 -2.443 -13.108 -0.813 1.00 0.00 N ATOM 835 CD2 HIS A 60 -2.258 -11.167 -1.795 1.00 0.00 C ATOM 836 CE1 HIS A 60 -3.394 -12.331 -0.326 1.00 0.00 C ATOM 837 NE2 HIS A 60 -3.303 -11.148 -0.905 1.00 0.00 N ATOM 0 H HIS A 60 -0.735 -11.364 -4.328 1.00 0.00 H new ATOM 0 HA HIS A 60 0.687 -11.326 -1.937 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.911 -13.421 -3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -0.132 -13.812 -1.903 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -2.278 -14.078 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.934 -10.348 -2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.122 -12.615 0.419 1.00 0.00 H new