USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 453 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 62 GLN :FLIP amide:sc= -5.42! C(o=-9.6!,f=-8.5!) USER MOD Set 1.2: A 64 TYR OH : rot -6:sc= -3.12! USER MOD Set 2.1: A 44 CYS SG : rot 155:sc= 0.816 USER MOD Set 2.2: A 47 CYS SG : rot 0:sc= 1.23 USER MOD Set 2.3: A 65 CYS SG : rot -126:sc= 1.03 USER MOD Set 2.4: A 68 HIS : no HD1:sc= -2.73 K(o=0.35,f=-0.5!) USER MOD Set 3.1: A 42 TYR OH : rot 165:sc= 0 USER MOD Set 3.2: A 56 HIS :FLIP no HD1:sc= -6.44! C(o=-8.9!,f=-6.4!) USER MOD Set 4.1: A 18 CYS SG : rot -165:sc= 0.863 USER MOD Set 4.2: A 21 CYS SG : rot -9:sc= -0.108! USER MOD Set 4.3: A 23 THR OG1 : rot 180:sc=-0.00279 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -4.78! C(o=-5.8!,f=-10!) USER MOD Set 4.5: A 41 CYS SG : rot -159:sc= -1.79 USER MOD Single : A 17 MET CE :methyl -157:sc= -0.016 (180deg=-0.727) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0171 (180deg=-0.189) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= 1.06 (180deg=-0.0682) USER MOD Single : A 36 HIS : no HD1:sc= -4.04! C(o=-4!,f=-5.2!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0387 USER MOD Single : A 50 ASN : amide:sc= -0.0785 K(o=-0.078,f=-0.91) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 54 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0745) USER MOD Single : A 67 LYS NZ :NH3+ 145:sc= -0.45 (180deg=-2.08!) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.266 -7.618 -3.463 1.00 0.00 N ATOM 186 CA PRO A 16 -13.996 -7.789 -2.752 1.00 0.00 C ATOM 187 C PRO A 16 -13.935 -6.967 -1.469 1.00 0.00 C ATOM 188 O PRO A 16 -13.585 -5.787 -1.493 1.00 0.00 O ATOM 189 CB PRO A 16 -12.956 -7.289 -3.757 1.00 0.00 C ATOM 190 CG PRO A 16 -13.699 -6.338 -4.630 1.00 0.00 C ATOM 191 CD PRO A 16 -15.103 -6.870 -4.721 1.00 0.00 C ATOM 0 HA PRO A 16 -13.842 -8.821 -2.436 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.124 -6.797 -3.254 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.537 -8.112 -4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.689 -5.333 -4.209 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.241 -6.275 -5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.833 -6.065 -4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.233 -7.514 -5.591 1.00 0.00 H new ATOM 199 N MET A 17 -14.277 -7.597 -0.350 1.00 0.00 N ATOM 200 CA MET A 17 -14.259 -6.923 0.943 1.00 0.00 C ATOM 201 C MET A 17 -12.856 -6.429 1.279 1.00 0.00 C ATOM 202 O MET A 17 -11.884 -7.181 1.189 1.00 0.00 O ATOM 203 CB MET A 17 -14.758 -7.865 2.040 1.00 0.00 C ATOM 204 CG MET A 17 -13.751 -8.937 2.425 1.00 0.00 C ATOM 205 SD MET A 17 -14.536 -10.460 2.985 1.00 0.00 S ATOM 206 CE MET A 17 -15.815 -9.807 4.056 1.00 0.00 C ATOM 0 H MET A 17 -14.570 -8.573 -0.313 1.00 0.00 H new ATOM 0 HA MET A 17 -14.924 -6.061 0.885 1.00 0.00 H new ATOM 0 HB2 MET A 17 -15.009 -7.279 2.924 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.677 -8.345 1.705 1.00 0.00 H new ATOM 0 HG2 MET A 17 -13.114 -9.155 1.568 1.00 0.00 H new ATOM 0 HG3 MET A 17 -13.104 -8.555 3.215 1.00 0.00 H new ATOM 0 HE1 MET A 17 -16.112 -10.570 4.776 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.434 -8.935 4.588 1.00 0.00 H new ATOM 0 HE3 MET A 17 -16.679 -9.518 3.457 1.00 0.00 H new ATOM 216 N CYS A 18 -12.756 -5.162 1.665 1.00 0.00 N ATOM 217 CA CYS A 18 -11.471 -4.567 2.014 1.00 0.00 C ATOM 218 C CYS A 18 -10.738 -5.422 3.043 1.00 0.00 C ATOM 219 O CYS A 18 -11.354 -6.197 3.776 1.00 0.00 O ATOM 220 CB CYS A 18 -11.672 -3.152 2.561 1.00 0.00 C ATOM 221 SG CYS A 18 -10.122 -2.273 2.936 1.00 0.00 S ATOM 0 H CYS A 18 -13.550 -4.527 1.744 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.864 -4.517 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.240 -2.571 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.275 -3.207 3.468 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.379 -1.239 3.681 1.00 0.00 H new ATOM 226 N ASP A 19 -9.418 -5.276 3.093 1.00 0.00 N ATOM 227 CA ASP A 19 -8.600 -6.034 4.033 1.00 0.00 C ATOM 228 C ASP A 19 -8.306 -5.211 5.283 1.00 0.00 C ATOM 229 O ASP A 19 -8.399 -5.710 6.405 1.00 0.00 O ATOM 230 CB ASP A 19 -7.290 -6.463 3.370 1.00 0.00 C ATOM 231 CG ASP A 19 -6.509 -7.449 4.216 1.00 0.00 C ATOM 232 OD1 ASP A 19 -5.784 -7.004 5.131 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.624 -8.667 3.965 1.00 0.00 O ATOM 0 H ASP A 19 -8.892 -4.640 2.494 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.157 -6.923 4.328 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.507 -6.912 2.401 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.675 -5.582 3.183 1.00 0.00 H new ATOM 238 N LYS A 20 -7.949 -3.946 5.083 1.00 0.00 N ATOM 239 CA LYS A 20 -7.641 -3.053 6.193 1.00 0.00 C ATOM 240 C LYS A 20 -8.807 -2.982 7.174 1.00 0.00 C ATOM 241 O LYS A 20 -8.687 -3.396 8.328 1.00 0.00 O ATOM 242 CB LYS A 20 -7.315 -1.652 5.671 1.00 0.00 C ATOM 243 CG LYS A 20 -6.709 -0.737 6.722 1.00 0.00 C ATOM 244 CD LYS A 20 -5.750 0.265 6.103 1.00 0.00 C ATOM 245 CE LYS A 20 -5.371 1.357 7.092 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.510 2.276 7.367 1.00 0.00 N ATOM 0 H LYS A 20 -7.866 -3.517 4.161 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.772 -3.451 6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.623 -1.737 4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.227 -1.195 5.286 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.504 -0.206 7.245 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.182 -1.335 7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.851 -0.251 5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.209 0.714 5.222 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.038 0.902 8.025 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.530 1.928 6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.157 3.137 7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.974 2.531 6.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.196 1.803 7.989 1.00 0.00 H new ATOM 260 N CYS A 21 -9.936 -2.457 6.708 1.00 0.00 N ATOM 261 CA CYS A 21 -11.124 -2.333 7.544 1.00 0.00 C ATOM 262 C CYS A 21 -11.911 -3.640 7.567 1.00 0.00 C ATOM 263 O CYS A 21 -12.146 -4.217 8.628 1.00 0.00 O ATOM 264 CB CYS A 21 -12.014 -1.198 7.035 1.00 0.00 C ATOM 265 SG CYS A 21 -12.180 -1.138 5.222 1.00 0.00 S ATOM 0 H CYS A 21 -10.053 -2.111 5.756 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.802 -2.105 8.560 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -13.005 -1.302 7.476 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.608 -0.248 7.383 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.344 -1.974 4.682 1.00 0.00 H new ATOM 270 N GLY A 22 -12.317 -4.102 6.388 1.00 0.00 N ATOM 271 CA GLY A 22 -13.073 -5.337 6.295 1.00 0.00 C ATOM 272 C GLY A 22 -14.528 -5.101 5.942 1.00 0.00 C ATOM 273 O GLY A 22 -15.422 -5.372 6.745 1.00 0.00 O ATOM 0 H GLY A 22 -12.136 -3.643 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.619 -5.981 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -13.014 -5.868 7.245 1.00 0.00 H new ATOM 277 N THR A 23 -14.768 -4.592 4.738 1.00 0.00 N ATOM 278 CA THR A 23 -16.125 -4.316 4.281 1.00 0.00 C ATOM 279 C THR A 23 -16.233 -4.448 2.767 1.00 0.00 C ATOM 280 O THR A 23 -15.336 -4.035 2.032 1.00 0.00 O ATOM 281 CB THR A 23 -16.581 -2.905 4.697 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.606 -1.937 4.295 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.793 -2.825 6.201 1.00 0.00 C ATOM 0 H THR A 23 -14.040 -4.362 4.061 1.00 0.00 H new ATOM 0 HA THR A 23 -16.774 -5.053 4.753 1.00 0.00 H new ATOM 0 HB THR A 23 -17.529 -2.693 4.202 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.904 -1.042 4.562 1.00 0.00 H new ATOM 0 HG21 THR A 23 -17.115 -1.819 6.470 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.558 -3.542 6.499 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.859 -3.056 6.713 1.00 0.00 H new ATOM 291 N GLY A 24 -17.338 -5.025 2.304 1.00 0.00 N ATOM 292 CA GLY A 24 -17.542 -5.200 0.878 1.00 0.00 C ATOM 293 C GLY A 24 -17.320 -3.919 0.099 1.00 0.00 C ATOM 294 O GLY A 24 -18.011 -2.924 0.318 1.00 0.00 O ATOM 0 H GLY A 24 -18.095 -5.374 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.863 -5.968 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.556 -5.558 0.700 1.00 0.00 H new ATOM 298 N ILE A 25 -16.352 -3.942 -0.811 1.00 0.00 N ATOM 299 CA ILE A 25 -16.041 -2.774 -1.624 1.00 0.00 C ATOM 300 C ILE A 25 -17.068 -2.588 -2.736 1.00 0.00 C ATOM 301 O ILE A 25 -17.551 -3.559 -3.318 1.00 0.00 O ATOM 302 CB ILE A 25 -14.638 -2.881 -2.250 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.576 -3.012 -1.155 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.355 -1.670 -3.127 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.182 -3.249 -1.691 1.00 0.00 C ATOM 0 H ILE A 25 -15.770 -4.757 -1.003 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.069 -1.911 -0.959 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.602 -3.774 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.575 -2.105 -0.551 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.847 -3.835 -0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.360 -1.761 -3.562 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.096 -1.617 -3.924 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.406 -0.764 -2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.482 -3.332 -0.860 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.167 -4.172 -2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.891 -2.415 -2.329 1.00 0.00 H new ATOM 317 N VAL A 26 -17.396 -1.333 -3.028 1.00 0.00 N ATOM 318 CA VAL A 26 -18.363 -1.019 -4.072 1.00 0.00 C ATOM 319 C VAL A 26 -17.888 0.150 -4.928 1.00 0.00 C ATOM 320 O VAL A 26 -17.681 1.255 -4.429 1.00 0.00 O ATOM 321 CB VAL A 26 -19.742 -0.677 -3.476 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.626 0.476 -2.490 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.733 -0.345 -4.582 1.00 0.00 C ATOM 0 H VAL A 26 -17.006 -0.518 -2.556 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.455 -1.908 -4.695 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.112 -1.549 -2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.610 0.704 -2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.951 0.197 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.234 1.355 -3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.702 -0.106 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.371 0.512 -5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.838 -1.203 -5.246 1.00 0.00 H new ATOM 333 N GLY A 27 -17.716 -0.103 -6.222 1.00 0.00 N ATOM 334 CA GLY A 27 -17.267 0.938 -7.128 1.00 0.00 C ATOM 335 C GLY A 27 -15.768 0.900 -7.356 1.00 0.00 C ATOM 336 O GLY A 27 -15.204 -0.153 -7.650 1.00 0.00 O ATOM 0 H GLY A 27 -17.880 -1.010 -6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.780 0.830 -8.084 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.546 1.912 -6.725 1.00 0.00 H new ATOM 340 N VAL A 28 -15.122 2.054 -7.221 1.00 0.00 N ATOM 341 CA VAL A 28 -13.680 2.150 -7.415 1.00 0.00 C ATOM 342 C VAL A 28 -12.926 1.516 -6.251 1.00 0.00 C ATOM 343 O VAL A 28 -13.336 1.631 -5.096 1.00 0.00 O ATOM 344 CB VAL A 28 -13.230 3.615 -7.567 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.637 4.428 -6.347 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.728 3.690 -7.792 1.00 0.00 C ATOM 0 H VAL A 28 -15.574 2.935 -6.978 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.447 1.610 -8.333 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.726 4.041 -8.439 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.311 5.460 -6.472 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.721 4.401 -6.237 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.171 4.006 -5.457 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.427 4.732 -7.897 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.210 3.247 -6.941 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.468 3.144 -8.699 1.00 0.00 H new ATOM 356 N PHE A 29 -11.821 0.848 -6.564 1.00 0.00 N ATOM 357 CA PHE A 29 -11.009 0.195 -5.544 1.00 0.00 C ATOM 358 C PHE A 29 -9.667 -0.248 -6.119 1.00 0.00 C ATOM 359 O PHE A 29 -9.467 -0.244 -7.333 1.00 0.00 O ATOM 360 CB PHE A 29 -11.752 -1.012 -4.965 1.00 0.00 C ATOM 361 CG PHE A 29 -12.079 -2.061 -5.988 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.114 -2.964 -6.407 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.351 -2.146 -6.532 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.412 -3.931 -7.348 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.654 -3.111 -7.472 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.684 -4.004 -7.882 1.00 0.00 C ATOM 0 H PHE A 29 -11.467 0.745 -7.515 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.823 0.915 -4.747 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.144 -1.460 -4.179 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.676 -0.670 -4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.118 -2.911 -5.993 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.114 -1.449 -6.217 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.651 -4.629 -7.666 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.650 -3.167 -7.887 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.919 -4.758 -8.619 1.00 0.00 H new ATOM 376 N VAL A 30 -8.749 -0.630 -5.236 1.00 0.00 N ATOM 377 CA VAL A 30 -7.425 -1.076 -5.654 1.00 0.00 C ATOM 378 C VAL A 30 -7.279 -2.585 -5.497 1.00 0.00 C ATOM 379 O VAL A 30 -7.128 -3.094 -4.386 1.00 0.00 O ATOM 380 CB VAL A 30 -6.316 -0.377 -4.846 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.943 -0.834 -5.317 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.450 1.134 -4.955 1.00 0.00 C ATOM 0 H VAL A 30 -8.898 -0.639 -4.227 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.319 -0.811 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.425 -0.654 -3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.172 -0.329 -4.735 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.852 -1.912 -5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.820 -0.588 -6.372 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.658 1.612 -4.378 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.368 1.432 -6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.420 1.442 -4.565 1.00 0.00 H new ATOM 392 N LYS A 31 -7.324 -3.298 -6.618 1.00 0.00 N ATOM 393 CA LYS A 31 -7.195 -4.751 -6.607 1.00 0.00 C ATOM 394 C LYS A 31 -5.740 -5.166 -6.416 1.00 0.00 C ATOM 395 O LYS A 31 -4.901 -4.947 -7.291 1.00 0.00 O ATOM 396 CB LYS A 31 -7.739 -5.341 -7.909 1.00 0.00 C ATOM 397 CG LYS A 31 -7.932 -6.847 -7.860 1.00 0.00 C ATOM 398 CD LYS A 31 -6.691 -7.585 -8.333 1.00 0.00 C ATOM 399 CE LYS A 31 -6.768 -9.069 -8.010 1.00 0.00 C ATOM 400 NZ LYS A 31 -5.884 -9.876 -8.897 1.00 0.00 N ATOM 0 H LYS A 31 -7.449 -2.893 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.777 -5.137 -5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.693 -4.868 -8.142 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.056 -5.097 -8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.171 -7.151 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.782 -7.126 -8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.575 -7.451 -9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.808 -7.154 -7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.483 -9.230 -6.970 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.798 -9.411 -8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.421 -10.677 -9.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.537 -9.281 -9.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.076 -10.235 -8.349 1.00 0.00 H new ATOM 414 N LEU A 32 -5.447 -5.768 -5.268 1.00 0.00 N ATOM 415 CA LEU A 32 -4.093 -6.216 -4.963 1.00 0.00 C ATOM 416 C LEU A 32 -3.807 -7.566 -5.613 1.00 0.00 C ATOM 417 O LEU A 32 -4.720 -8.248 -6.079 1.00 0.00 O ATOM 418 CB LEU A 32 -3.895 -6.313 -3.450 1.00 0.00 C ATOM 419 CG LEU A 32 -3.979 -4.997 -2.676 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.989 -5.258 -1.178 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.822 -4.083 -3.052 1.00 0.00 C ATOM 0 H LEU A 32 -6.129 -5.957 -4.533 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.395 -5.483 -5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.644 -6.996 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.920 -6.762 -3.259 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.911 -4.499 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.049 -4.310 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.851 -5.874 -0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.074 -5.778 -0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.898 -3.151 -2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.878 -4.574 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.860 -3.868 -4.120 1.00 0.00 H new ATOM 433 N ARG A 33 -2.534 -7.947 -5.637 1.00 0.00 N ATOM 434 CA ARG A 33 -2.128 -9.217 -6.228 1.00 0.00 C ATOM 435 C ARG A 33 -3.218 -10.271 -6.055 1.00 0.00 C ATOM 436 O ARG A 33 -3.897 -10.639 -7.013 1.00 0.00 O ATOM 437 CB ARG A 33 -0.825 -9.706 -5.593 1.00 0.00 C ATOM 438 CG ARG A 33 -0.147 -10.820 -6.374 1.00 0.00 C ATOM 439 CD ARG A 33 -0.605 -12.190 -5.901 1.00 0.00 C ATOM 440 NE ARG A 33 -0.238 -13.245 -6.842 1.00 0.00 N ATOM 441 CZ ARG A 33 0.945 -13.848 -6.846 1.00 0.00 C ATOM 442 NH1 ARG A 33 1.872 -13.502 -5.963 1.00 0.00 N ATOM 443 NH2 ARG A 33 1.204 -14.799 -7.734 1.00 0.00 N ATOM 0 H ARG A 33 -1.766 -7.395 -5.254 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.967 -9.058 -7.294 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.137 -8.866 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.033 -10.057 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.367 -10.708 -7.436 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.934 -10.738 -6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.164 -12.403 -4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.687 -12.184 -5.767 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.929 -13.535 -7.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.677 -12.771 -5.279 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.780 -13.967 -5.968 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.494 -15.068 -8.415 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.113 -15.261 -7.736 1.00 0.00 H new ATOM 457 N ASP A 34 -3.377 -10.752 -4.827 1.00 0.00 N ATOM 458 CA ASP A 34 -4.385 -11.763 -4.527 1.00 0.00 C ATOM 459 C ASP A 34 -5.407 -11.232 -3.527 1.00 0.00 C ATOM 460 O ASP A 34 -6.353 -11.930 -3.162 1.00 0.00 O ATOM 461 CB ASP A 34 -3.722 -13.026 -3.976 1.00 0.00 C ATOM 462 CG ASP A 34 -3.135 -12.816 -2.594 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.503 -11.762 -2.372 1.00 0.00 O ATOM 464 OD2 ASP A 34 -3.307 -13.705 -1.734 1.00 0.00 O ATOM 0 H ASP A 34 -2.821 -10.459 -4.023 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.904 -12.009 -5.453 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.456 -13.831 -3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.934 -13.346 -4.658 1.00 0.00 H new ATOM 469 N ARG A 35 -5.209 -9.994 -3.087 1.00 0.00 N ATOM 470 CA ARG A 35 -6.112 -9.370 -2.128 1.00 0.00 C ATOM 471 C ARG A 35 -6.778 -8.136 -2.730 1.00 0.00 C ATOM 472 O ARG A 35 -6.472 -7.740 -3.855 1.00 0.00 O ATOM 473 CB ARG A 35 -5.353 -8.983 -0.857 1.00 0.00 C ATOM 474 CG ARG A 35 -4.800 -10.175 -0.091 1.00 0.00 C ATOM 475 CD ARG A 35 -5.819 -10.723 0.895 1.00 0.00 C ATOM 476 NE ARG A 35 -5.181 -11.342 2.054 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.093 -12.656 2.230 1.00 0.00 C ATOM 478 NH1 ARG A 35 -5.600 -13.485 1.327 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.497 -13.144 3.310 1.00 0.00 N ATOM 0 H ARG A 35 -4.431 -9.403 -3.380 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.887 -10.093 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.530 -8.319 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.019 -8.419 -0.204 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.513 -10.958 -0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.897 -9.879 0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.471 -9.916 1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.450 -11.457 0.394 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.781 -10.732 2.767 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.059 -13.114 0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.531 -14.493 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.106 -12.510 4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.430 -14.153 3.444 1.00 0.00 H new ATOM 493 N HIS A 36 -7.690 -7.534 -1.974 1.00 0.00 N ATOM 494 CA HIS A 36 -8.400 -6.345 -2.434 1.00 0.00 C ATOM 495 C HIS A 36 -8.557 -5.335 -1.301 1.00 0.00 C ATOM 496 O HIS A 36 -8.824 -5.706 -0.158 1.00 0.00 O ATOM 497 CB HIS A 36 -9.774 -6.727 -2.986 1.00 0.00 C ATOM 498 CG HIS A 36 -9.713 -7.703 -4.120 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.352 -9.024 -3.958 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.972 -7.545 -5.439 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.390 -9.635 -5.129 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.764 -8.760 -6.044 1.00 0.00 N ATOM 0 H HIS A 36 -7.955 -7.849 -1.041 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.813 -5.886 -3.229 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.374 -7.154 -2.182 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.286 -5.825 -3.321 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.284 -6.633 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.155 -10.674 -5.307 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.880 -8.955 -7.039 1.00 0.00 H new ATOM 511 N ARG A 37 -8.388 -4.058 -1.627 1.00 0.00 N ATOM 512 CA ARG A 37 -8.509 -2.994 -0.637 1.00 0.00 C ATOM 513 C ARG A 37 -9.199 -1.771 -1.234 1.00 0.00 C ATOM 514 O ARG A 37 -9.445 -1.711 -2.439 1.00 0.00 O ATOM 515 CB ARG A 37 -7.128 -2.605 -0.105 1.00 0.00 C ATOM 516 CG ARG A 37 -6.704 -3.395 1.123 1.00 0.00 C ATOM 517 CD ARG A 37 -5.661 -2.644 1.935 1.00 0.00 C ATOM 518 NE ARG A 37 -5.074 -3.480 2.978 1.00 0.00 N ATOM 519 CZ ARG A 37 -4.039 -4.289 2.777 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.480 -4.369 1.577 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.561 -5.019 3.777 1.00 0.00 N ATOM 0 H ARG A 37 -8.167 -3.735 -2.569 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.117 -3.366 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.390 -2.751 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.128 -1.543 0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.575 -3.597 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.302 -4.360 0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.874 -2.286 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.119 -1.765 2.389 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.481 -3.441 3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.844 -3.809 0.806 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.686 -4.991 1.425 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.988 -4.960 4.701 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.767 -5.639 3.621 1.00 0.00 H new ATOM 535 N HIS A 38 -9.509 -0.798 -0.383 1.00 0.00 N ATOM 536 CA HIS A 38 -10.170 0.424 -0.826 1.00 0.00 C ATOM 537 C HIS A 38 -9.159 1.413 -1.396 1.00 0.00 C ATOM 538 O HIS A 38 -7.952 1.300 -1.177 1.00 0.00 O ATOM 539 CB HIS A 38 -10.932 1.066 0.333 1.00 0.00 C ATOM 540 CG HIS A 38 -12.269 0.441 0.591 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.542 -0.316 1.711 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.412 0.465 -0.134 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.796 -0.731 1.663 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.345 -0.271 0.554 1.00 0.00 N ATOM 0 H HIS A 38 -9.313 -0.832 0.617 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.876 0.160 -1.613 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.327 0.997 1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.070 2.127 0.123 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.880 -0.523 2.459 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.562 0.969 -1.077 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.288 -1.342 2.405 1.00 0.00 H new ATOM 552 N PRO A 39 -9.659 2.407 -2.145 1.00 0.00 N ATOM 553 CA PRO A 39 -8.816 3.435 -2.762 1.00 0.00 C ATOM 554 C PRO A 39 -8.212 4.384 -1.732 1.00 0.00 C ATOM 555 O PRO A 39 -7.322 5.173 -2.048 1.00 0.00 O ATOM 556 CB PRO A 39 -9.785 4.187 -3.677 1.00 0.00 C ATOM 557 CG PRO A 39 -11.127 3.974 -3.066 1.00 0.00 C ATOM 558 CD PRO A 39 -11.087 2.603 -2.448 1.00 0.00 C ATOM 0 HA PRO A 39 -7.963 3.002 -3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.538 5.247 -3.729 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.748 3.801 -4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.339 4.735 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.913 4.041 -3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.700 2.550 -1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.461 1.842 -3.133 1.00 0.00 H new ATOM 566 N GLU A 40 -8.702 4.302 -0.499 1.00 0.00 N ATOM 567 CA GLU A 40 -8.210 5.154 0.577 1.00 0.00 C ATOM 568 C GLU A 40 -7.456 4.334 1.619 1.00 0.00 C ATOM 569 O GLU A 40 -6.574 4.846 2.310 1.00 0.00 O ATOM 570 CB GLU A 40 -9.371 5.898 1.240 1.00 0.00 C ATOM 571 CG GLU A 40 -10.319 4.989 2.005 1.00 0.00 C ATOM 572 CD GLU A 40 -11.013 5.701 3.150 1.00 0.00 C ATOM 573 OE1 GLU A 40 -10.381 5.872 4.213 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.189 6.087 2.982 1.00 0.00 O ATOM 0 H GLU A 40 -9.439 3.654 -0.221 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.522 5.880 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.969 6.647 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.933 6.433 0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.069 4.594 1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.763 4.137 2.396 1.00 0.00 H new ATOM 581 N CYS A 41 -7.809 3.057 1.728 1.00 0.00 N ATOM 582 CA CYS A 41 -7.168 2.165 2.686 1.00 0.00 C ATOM 583 C CYS A 41 -5.892 1.566 2.101 1.00 0.00 C ATOM 584 O CYS A 41 -5.172 0.830 2.777 1.00 0.00 O ATOM 585 CB CYS A 41 -8.128 1.047 3.095 1.00 0.00 C ATOM 586 SG CYS A 41 -9.757 1.636 3.660 1.00 0.00 S ATOM 0 H CYS A 41 -8.536 2.617 1.164 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.904 2.749 3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.270 0.376 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.669 0.462 3.892 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.325 0.716 4.381 1.00 0.00 H new ATOM 591 N TYR A 42 -5.618 1.886 0.841 1.00 0.00 N ATOM 592 CA TYR A 42 -4.430 1.378 0.165 1.00 0.00 C ATOM 593 C TYR A 42 -3.176 2.096 0.653 1.00 0.00 C ATOM 594 O TYR A 42 -2.092 1.927 0.094 1.00 0.00 O ATOM 595 CB TYR A 42 -4.570 1.545 -1.349 1.00 0.00 C ATOM 596 CG TYR A 42 -3.306 1.222 -2.113 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.577 0.073 -1.834 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.840 2.066 -3.114 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.421 -0.226 -2.529 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.686 1.775 -3.815 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.980 0.627 -3.519 1.00 0.00 C ATOM 602 OH TYR A 42 0.171 0.334 -4.214 1.00 0.00 O ATOM 0 H TYR A 42 -6.202 2.494 0.267 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.334 0.318 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.374 0.901 -1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.864 2.572 -1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.920 -0.598 -1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.390 2.966 -3.348 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.866 -1.123 -2.298 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.338 2.442 -4.590 1.00 0.00 H new ATOM 0 HH TYR A 42 0.217 0.890 -5.020 1.00 0.00 H new ATOM 612 N VAL A 43 -3.332 2.899 1.701 1.00 0.00 N ATOM 613 CA VAL A 43 -2.213 3.642 2.268 1.00 0.00 C ATOM 614 C VAL A 43 -1.335 2.742 3.130 1.00 0.00 C ATOM 615 O VAL A 43 -1.758 1.667 3.556 1.00 0.00 O ATOM 616 CB VAL A 43 -2.701 4.830 3.117 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.446 5.835 2.252 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.579 4.343 4.260 1.00 0.00 C ATOM 0 H VAL A 43 -4.223 3.051 2.174 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.628 4.020 1.430 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.832 5.330 3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.783 6.667 2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.781 6.207 1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.308 5.351 1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.915 5.196 4.850 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.444 3.818 3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.008 3.666 4.895 1.00 0.00 H new ATOM 628 N CYS A 44 -0.109 3.188 3.384 1.00 0.00 N ATOM 629 CA CYS A 44 0.830 2.423 4.196 1.00 0.00 C ATOM 630 C CYS A 44 0.202 2.030 5.530 1.00 0.00 C ATOM 631 O CYS A 44 -0.688 2.715 6.037 1.00 0.00 O ATOM 632 CB CYS A 44 2.104 3.235 4.439 1.00 0.00 C ATOM 633 SG CYS A 44 3.318 2.407 5.517 1.00 0.00 S ATOM 0 H CYS A 44 0.257 4.075 3.039 1.00 0.00 H new ATOM 0 HA CYS A 44 1.084 1.513 3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.574 3.451 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.833 4.193 4.883 1.00 0.00 H new ATOM 0 HG CYS A 44 4.510 2.854 5.252 1.00 0.00 H new ATOM 638 N THR A 45 0.670 0.922 6.095 1.00 0.00 N ATOM 639 CA THR A 45 0.155 0.436 7.369 1.00 0.00 C ATOM 640 C THR A 45 0.892 1.076 8.540 1.00 0.00 C ATOM 641 O THR A 45 0.302 1.339 9.588 1.00 0.00 O ATOM 642 CB THR A 45 0.274 -1.096 7.476 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.460 -1.720 6.417 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.246 -1.586 8.819 1.00 0.00 C ATOM 0 H THR A 45 1.406 0.343 5.690 1.00 0.00 H new ATOM 0 HA THR A 45 -0.898 0.714 7.411 1.00 0.00 H new ATOM 0 HB THR A 45 1.327 -1.363 7.393 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.378 -2.694 6.491 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.152 -2.671 8.872 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.335 -1.132 9.622 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.294 -1.307 8.927 1.00 0.00 H new ATOM 652 N ASP A 46 2.184 1.324 8.355 1.00 0.00 N ATOM 653 CA ASP A 46 3.002 1.934 9.397 1.00 0.00 C ATOM 654 C ASP A 46 2.579 3.379 9.642 1.00 0.00 C ATOM 655 O ASP A 46 2.087 3.719 10.719 1.00 0.00 O ATOM 656 CB ASP A 46 4.481 1.882 9.010 1.00 0.00 C ATOM 657 CG ASP A 46 5.396 1.887 10.218 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.559 0.819 10.844 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.948 2.961 10.540 1.00 0.00 O ATOM 0 H ASP A 46 2.687 1.112 7.494 1.00 0.00 H new ATOM 0 HA ASP A 46 2.855 1.369 10.318 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.668 0.985 8.420 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.718 2.736 8.375 1.00 0.00 H new ATOM 664 N CYS A 47 2.775 4.227 8.638 1.00 0.00 N ATOM 665 CA CYS A 47 2.416 5.636 8.744 1.00 0.00 C ATOM 666 C CYS A 47 1.003 5.878 8.221 1.00 0.00 C ATOM 667 O CYS A 47 0.112 6.276 8.971 1.00 0.00 O ATOM 668 CB CYS A 47 3.413 6.498 7.969 1.00 0.00 C ATOM 669 SG CYS A 47 3.991 5.748 6.412 1.00 0.00 S ATOM 0 H CYS A 47 3.181 3.962 7.741 1.00 0.00 H new ATOM 0 HA CYS A 47 2.448 5.915 9.797 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.950 7.459 7.747 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.275 6.699 8.605 1.00 0.00 H new ATOM 0 HG CYS A 47 3.425 4.588 6.253 1.00 0.00 H new ATOM 674 N GLY A 48 0.806 5.633 6.929 1.00 0.00 N ATOM 675 CA GLY A 48 -0.500 5.830 6.328 1.00 0.00 C ATOM 676 C GLY A 48 -0.474 6.848 5.205 1.00 0.00 C ATOM 677 O GLY A 48 -1.258 7.798 5.199 1.00 0.00 O ATOM 0 H GLY A 48 1.527 5.302 6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.867 4.878 5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.203 6.156 7.094 1.00 0.00 H new ATOM 681 N THR A 49 0.430 6.651 4.251 1.00 0.00 N ATOM 682 CA THR A 49 0.558 7.561 3.119 1.00 0.00 C ATOM 683 C THR A 49 -0.044 6.955 1.857 1.00 0.00 C ATOM 684 O THR A 49 -0.231 5.743 1.767 1.00 0.00 O ATOM 685 CB THR A 49 2.031 7.921 2.851 1.00 0.00 C ATOM 686 OG1 THR A 49 2.110 8.967 1.877 1.00 0.00 O ATOM 687 CG2 THR A 49 2.804 6.706 2.362 1.00 0.00 C ATOM 0 H THR A 49 1.085 5.869 4.239 1.00 0.00 H new ATOM 0 HA THR A 49 0.013 8.468 3.379 1.00 0.00 H new ATOM 0 HB THR A 49 2.475 8.262 3.786 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.050 9.191 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.842 6.984 2.179 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.766 5.922 3.118 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.359 6.339 1.437 1.00 0.00 H new ATOM 695 N ASN A 50 -0.343 7.807 0.882 1.00 0.00 N ATOM 696 CA ASN A 50 -0.924 7.355 -0.377 1.00 0.00 C ATOM 697 C ASN A 50 0.093 6.560 -1.190 1.00 0.00 C ATOM 698 O ASN A 50 1.167 7.061 -1.523 1.00 0.00 O ATOM 699 CB ASN A 50 -1.422 8.551 -1.192 1.00 0.00 C ATOM 700 CG ASN A 50 -2.456 8.154 -2.228 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.262 8.361 -3.426 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.562 7.580 -1.770 1.00 0.00 N ATOM 0 H ASN A 50 -0.193 8.814 0.939 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.768 6.705 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.852 9.292 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.576 9.025 -1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.293 7.291 -2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.680 7.428 -0.768 1.00 0.00 H new ATOM 709 N LEU A 51 -0.254 5.317 -1.507 1.00 0.00 N ATOM 710 CA LEU A 51 0.628 4.451 -2.282 1.00 0.00 C ATOM 711 C LEU A 51 0.101 4.267 -3.702 1.00 0.00 C ATOM 712 O LEU A 51 0.598 3.431 -4.457 1.00 0.00 O ATOM 713 CB LEU A 51 0.769 3.090 -1.598 1.00 0.00 C ATOM 714 CG LEU A 51 1.081 3.120 -0.102 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.045 1.715 0.480 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.434 3.769 0.149 1.00 0.00 C ATOM 0 H LEU A 51 -1.139 4.887 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 51 1.607 4.927 -2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.157 2.534 -1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.558 2.532 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 51 0.317 3.717 0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.270 1.757 1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.053 1.286 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.786 1.094 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.639 3.781 1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.211 3.200 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.423 4.791 -0.230 1.00 0.00 H new ATOM 728 N LYS A 52 -0.908 5.054 -4.059 1.00 0.00 N ATOM 729 CA LYS A 52 -1.502 4.982 -5.389 1.00 0.00 C ATOM 730 C LYS A 52 -0.422 4.952 -6.466 1.00 0.00 C ATOM 731 O LYS A 52 -0.431 4.087 -7.341 1.00 0.00 O ATOM 732 CB LYS A 52 -2.434 6.174 -5.619 1.00 0.00 C ATOM 733 CG LYS A 52 -3.207 6.098 -6.925 1.00 0.00 C ATOM 734 CD LYS A 52 -4.331 7.120 -6.967 1.00 0.00 C ATOM 735 CE LYS A 52 -3.799 8.523 -7.211 1.00 0.00 C ATOM 736 NZ LYS A 52 -4.717 9.566 -6.675 1.00 0.00 N ATOM 0 H LYS A 52 -1.332 5.750 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.079 4.060 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.140 6.237 -4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.846 7.092 -5.607 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.528 6.267 -7.761 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.620 5.097 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.036 6.855 -7.755 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.881 7.097 -6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.820 8.626 -6.744 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.659 8.677 -8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.318 10.508 -6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.644 9.484 -7.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.830 9.435 -5.650 1.00 0.00 H new ATOM 750 N GLN A 53 0.506 5.900 -6.394 1.00 0.00 N ATOM 751 CA GLN A 53 1.592 5.981 -7.363 1.00 0.00 C ATOM 752 C GLN A 53 2.860 5.334 -6.815 1.00 0.00 C ATOM 753 O GLN A 53 3.417 4.421 -7.424 1.00 0.00 O ATOM 754 CB GLN A 53 1.869 7.440 -7.731 1.00 0.00 C ATOM 755 CG GLN A 53 0.754 8.084 -8.540 1.00 0.00 C ATOM 756 CD GLN A 53 1.188 9.375 -9.206 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.169 9.404 -9.951 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.459 10.452 -8.942 1.00 0.00 N ATOM 0 H GLN A 53 0.528 6.623 -5.675 1.00 0.00 H new ATOM 0 HA GLN A 53 1.287 5.439 -8.258 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.022 8.014 -6.817 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.797 7.493 -8.300 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.412 7.384 -9.302 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.095 8.284 -7.887 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.346 10.383 -8.319 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.703 11.349 -9.362 1.00 0.00 H new ATOM 767 N LYS A 54 3.311 5.813 -5.660 1.00 0.00 N ATOM 768 CA LYS A 54 4.513 5.281 -5.028 1.00 0.00 C ATOM 769 C LYS A 54 4.525 3.757 -5.078 1.00 0.00 C ATOM 770 O LYS A 54 5.521 3.147 -5.464 1.00 0.00 O ATOM 771 CB LYS A 54 4.602 5.755 -3.576 1.00 0.00 C ATOM 772 CG LYS A 54 4.873 7.243 -3.437 1.00 0.00 C ATOM 773 CD LYS A 54 4.951 7.662 -1.978 1.00 0.00 C ATOM 774 CE LYS A 54 5.012 9.175 -1.836 1.00 0.00 C ATOM 775 NZ LYS A 54 3.701 9.814 -2.139 1.00 0.00 N ATOM 0 H LYS A 54 2.862 6.569 -5.143 1.00 0.00 H new ATOM 0 HA LYS A 54 5.378 5.652 -5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.669 5.515 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.393 5.201 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.808 7.492 -3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.084 7.806 -3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.083 7.280 -1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.832 7.216 -1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.316 9.433 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.773 9.572 -2.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.728 10.814 -1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.511 9.750 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.947 9.325 -1.615 1.00 0.00 H new ATOM 789 N GLY A 55 3.410 3.147 -4.687 1.00 0.00 N ATOM 790 CA GLY A 55 3.314 1.699 -4.696 1.00 0.00 C ATOM 791 C GLY A 55 3.487 1.098 -3.316 1.00 0.00 C ATOM 792 O GLY A 55 4.072 1.719 -2.428 1.00 0.00 O ATOM 0 H GLY A 55 2.572 3.630 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.345 1.405 -5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.073 1.292 -5.364 1.00 0.00 H new ATOM 796 N HIS A 56 2.975 -0.115 -3.132 1.00 0.00 N ATOM 797 CA HIS A 56 3.075 -0.801 -1.848 1.00 0.00 C ATOM 798 C HIS A 56 3.948 -2.046 -1.964 1.00 0.00 C ATOM 799 O HIS A 56 4.149 -2.577 -3.057 1.00 0.00 O ATOM 800 CB HIS A 56 1.684 -1.184 -1.341 1.00 0.00 C ATOM 801 CG HIS A 56 1.300 -2.597 -1.658 1.00 0.00 C ATOM 802 ND1 HIS A 56 1.443 -3.735 -0.939 1.00 0.00 N flip ATOM 803 CD2 HIS A 56 0.691 -2.965 -2.839 1.00 0.00 C flip ATOM 804 CE1 HIS A 56 0.922 -4.759 -1.691 1.00 0.00 C flip ATOM 805 NE2 HIS A 56 0.474 -4.268 -2.833 1.00 0.00 N flip ATOM 0 H HIS A 56 2.487 -0.643 -3.855 1.00 0.00 H new ATOM 0 HA HIS A 56 3.538 -0.119 -1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.647 -1.039 -0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.948 -0.509 -1.778 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.432 -2.293 -3.644 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.884 -5.797 -1.397 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.035 -4.804 -3.582 1.00 0.00 H new ATOM 814 N PHE A 57 4.466 -2.507 -0.830 1.00 0.00 N ATOM 815 CA PHE A 57 5.320 -3.689 -0.805 1.00 0.00 C ATOM 816 C PHE A 57 4.702 -4.788 0.055 1.00 0.00 C ATOM 817 O PHE A 57 3.827 -4.527 0.881 1.00 0.00 O ATOM 818 CB PHE A 57 6.709 -3.330 -0.273 1.00 0.00 C ATOM 819 CG PHE A 57 7.593 -2.677 -1.297 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.434 -1.338 -1.615 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.582 -3.402 -1.941 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.245 -0.735 -2.558 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.397 -2.805 -2.884 1.00 0.00 C ATOM 824 CZ PHE A 57 9.229 -1.469 -3.192 1.00 0.00 C ATOM 0 H PHE A 57 4.309 -2.080 0.083 1.00 0.00 H new ATOM 0 HA PHE A 57 5.414 -4.060 -1.826 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.601 -2.661 0.581 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.195 -4.235 0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.668 -0.759 -1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.718 -4.447 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.110 0.309 -2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.164 -3.382 -3.379 1.00 0.00 H new ATOM 0 HZ PHE A 57 9.866 -0.999 -3.927 1.00 0.00 H new ATOM 834 N PHE A 58 5.164 -6.018 -0.146 1.00 0.00 N ATOM 835 CA PHE A 58 4.656 -7.158 0.609 1.00 0.00 C ATOM 836 C PHE A 58 5.642 -7.572 1.698 1.00 0.00 C ATOM 837 O PHE A 58 6.751 -8.022 1.408 1.00 0.00 O ATOM 838 CB PHE A 58 4.387 -8.337 -0.327 1.00 0.00 C ATOM 839 CG PHE A 58 3.000 -8.341 -0.903 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.894 -8.193 -0.082 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.803 -8.493 -2.266 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.616 -8.196 -0.610 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.528 -8.496 -2.800 1.00 0.00 C ATOM 844 CZ PHE A 58 0.433 -8.348 -1.970 1.00 0.00 C ATOM 0 H PHE A 58 5.889 -6.251 -0.825 1.00 0.00 H new ATOM 0 HA PHE A 58 3.721 -6.860 1.084 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.110 -8.316 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.548 -9.267 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.032 -8.074 0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.655 -8.610 -2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.238 -8.080 0.041 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.388 -8.614 -3.864 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.564 -8.351 -2.385 1.00 0.00 H new ATOM 854 N VAL A 59 5.231 -7.415 2.952 1.00 0.00 N ATOM 855 CA VAL A 59 6.077 -7.772 4.084 1.00 0.00 C ATOM 856 C VAL A 59 5.253 -8.373 5.218 1.00 0.00 C ATOM 857 O VAL A 59 4.404 -7.702 5.804 1.00 0.00 O ATOM 858 CB VAL A 59 6.848 -6.550 4.617 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.651 -6.923 5.854 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.752 -5.978 3.536 1.00 0.00 C ATOM 0 H VAL A 59 4.317 -7.043 3.210 1.00 0.00 H new ATOM 0 HA VAL A 59 6.790 -8.513 3.724 1.00 0.00 H new ATOM 0 HB VAL A 59 6.128 -5.782 4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.189 -6.047 6.216 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.976 -7.282 6.631 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.364 -7.708 5.602 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.289 -5.115 3.930 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.467 -6.738 3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.148 -5.671 2.682 1.00 0.00 H new ATOM 870 N GLU A 60 5.510 -9.642 5.521 1.00 0.00 N ATOM 871 CA GLU A 60 4.791 -10.333 6.584 1.00 0.00 C ATOM 872 C GLU A 60 3.284 -10.281 6.346 1.00 0.00 C ATOM 873 O GLU A 60 2.506 -10.057 7.273 1.00 0.00 O ATOM 874 CB GLU A 60 5.125 -9.713 7.943 1.00 0.00 C ATOM 875 CG GLU A 60 6.608 -9.735 8.274 1.00 0.00 C ATOM 876 CD GLU A 60 7.182 -11.138 8.284 1.00 0.00 C ATOM 877 OE1 GLU A 60 7.311 -11.735 7.194 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.504 -11.639 9.382 1.00 0.00 O ATOM 0 H GLU A 60 6.210 -10.211 5.046 1.00 0.00 H new ATOM 0 HA GLU A 60 5.106 -11.376 6.581 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.773 -8.681 7.959 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.580 -10.248 8.721 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.148 -9.131 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.766 -9.275 9.249 1.00 0.00 H new ATOM 885 N ASP A 61 2.882 -10.488 5.097 1.00 0.00 N ATOM 886 CA ASP A 61 1.469 -10.465 4.736 1.00 0.00 C ATOM 887 C ASP A 61 0.859 -9.096 5.014 1.00 0.00 C ATOM 888 O ASP A 61 -0.321 -8.988 5.348 1.00 0.00 O ATOM 889 CB ASP A 61 0.706 -11.544 5.506 1.00 0.00 C ATOM 890 CG ASP A 61 -0.679 -11.788 4.941 1.00 0.00 C ATOM 891 OD1 ASP A 61 -0.798 -12.581 3.984 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.645 -11.186 5.456 1.00 0.00 O ATOM 0 H ASP A 61 3.514 -10.673 4.318 1.00 0.00 H new ATOM 0 HA ASP A 61 1.389 -10.667 3.668 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.274 -12.474 5.482 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.622 -11.249 6.552 1.00 0.00 H new ATOM 897 N GLN A 62 1.671 -8.052 4.876 1.00 0.00 N ATOM 898 CA GLN A 62 1.210 -6.690 5.115 1.00 0.00 C ATOM 899 C GLN A 62 1.659 -5.759 3.994 1.00 0.00 C ATOM 900 O GLN A 62 2.358 -6.176 3.070 1.00 0.00 O ATOM 901 CB GLN A 62 1.735 -6.180 6.459 1.00 0.00 C ATOM 902 CG GLN A 62 0.956 -6.701 7.655 1.00 0.00 C ATOM 903 CD GLN A 62 0.994 -5.752 8.836 1.00 0.00 C ATOM 904 OE1 GLN A 62 0.272 -4.643 8.728 1.00 0.00 O flip ATOM 905 NE2 GLN A 62 1.666 -6.012 9.834 1.00 0.00 N flip ATOM 0 H GLN A 62 2.650 -8.124 4.600 1.00 0.00 H new ATOM 0 HA GLN A 62 0.120 -6.701 5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.781 -6.468 6.564 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.703 -5.090 6.462 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.080 -6.870 7.363 1.00 0.00 H new ATOM 0 HG3 GLN A 62 1.363 -7.666 7.956 1.00 0.00 H new ATOM 0 HE21 GLN A 62 2.206 -6.876 9.874 1.00 0.00 H new ATOM 0 HE22 GLN A 62 1.683 -5.363 10.621 1.00 0.00 H new ATOM 914 N ILE A 63 1.253 -4.497 4.081 1.00 0.00 N ATOM 915 CA ILE A 63 1.614 -3.507 3.074 1.00 0.00 C ATOM 916 C ILE A 63 2.244 -2.275 3.715 1.00 0.00 C ATOM 917 O ILE A 63 1.794 -1.808 4.761 1.00 0.00 O ATOM 918 CB ILE A 63 0.390 -3.072 2.247 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.708 -2.532 3.166 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.131 -4.238 1.419 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.616 -1.525 2.495 1.00 0.00 C ATOM 0 H ILE A 63 0.674 -4.136 4.839 1.00 0.00 H new ATOM 0 HA ILE A 63 2.339 -3.981 2.412 1.00 0.00 H new ATOM 0 HB ILE A 63 0.693 -2.276 1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.309 -3.366 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.246 -2.068 4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.996 -3.915 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.651 -4.582 0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.422 -5.053 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.370 -1.185 3.205 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.027 -0.673 2.156 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.106 -1.990 1.640 1.00 0.00 H new ATOM 933 N TYR A 64 3.287 -1.753 3.079 1.00 0.00 N ATOM 934 CA TYR A 64 3.980 -0.574 3.587 1.00 0.00 C ATOM 935 C TYR A 64 4.567 0.248 2.444 1.00 0.00 C ATOM 936 O TYR A 64 4.531 -0.165 1.285 1.00 0.00 O ATOM 937 CB TYR A 64 5.090 -0.988 4.556 1.00 0.00 C ATOM 938 CG TYR A 64 4.630 -1.946 5.631 1.00 0.00 C ATOM 939 CD1 TYR A 64 4.113 -1.477 6.832 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.713 -3.321 5.446 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.692 -2.349 7.818 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.293 -4.200 6.425 1.00 0.00 C ATOM 943 CZ TYR A 64 3.784 -3.709 7.609 1.00 0.00 C ATOM 944 OH TYR A 64 3.366 -4.581 8.588 1.00 0.00 O ATOM 0 H TYR A 64 3.671 -2.127 2.211 1.00 0.00 H new ATOM 0 HA TYR A 64 3.254 0.043 4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.900 -1.450 3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.500 -0.095 5.028 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.039 -0.412 6.998 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.113 -3.709 4.521 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.293 -1.968 8.747 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.363 -5.266 6.264 1.00 0.00 H new ATOM 0 HH TYR A 64 3.126 -4.078 9.394 1.00 0.00 H new ATOM 954 N CYS A 65 5.108 1.414 2.780 1.00 0.00 N ATOM 955 CA CYS A 65 5.704 2.296 1.784 1.00 0.00 C ATOM 956 C CYS A 65 7.194 2.009 1.625 1.00 0.00 C ATOM 957 O CYS A 65 7.896 1.763 2.605 1.00 0.00 O ATOM 958 CB CYS A 65 5.494 3.760 2.178 1.00 0.00 C ATOM 959 SG CYS A 65 6.025 4.156 3.875 1.00 0.00 S ATOM 0 H CYS A 65 5.146 1.770 3.735 1.00 0.00 H new ATOM 0 HA CYS A 65 5.212 2.109 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.040 4.395 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.437 4.006 2.073 1.00 0.00 H new ATOM 0 HG CYS A 65 5.046 4.724 4.515 1.00 0.00 H new ATOM 964 N GLU A 66 7.668 2.044 0.384 1.00 0.00 N ATOM 965 CA GLU A 66 9.075 1.787 0.097 1.00 0.00 C ATOM 966 C GLU A 66 9.963 2.303 1.225 1.00 0.00 C ATOM 967 O GLU A 66 10.944 1.660 1.602 1.00 0.00 O ATOM 968 CB GLU A 66 9.477 2.444 -1.225 1.00 0.00 C ATOM 969 CG GLU A 66 10.967 2.371 -1.513 1.00 0.00 C ATOM 970 CD GLU A 66 11.384 3.265 -2.664 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.333 2.804 -3.823 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.762 4.427 -2.405 1.00 0.00 O ATOM 0 H GLU A 66 7.100 2.247 -0.438 1.00 0.00 H new ATOM 0 HA GLU A 66 9.212 0.709 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.934 1.964 -2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.169 3.490 -1.210 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.520 2.656 -0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.239 1.340 -1.742 1.00 0.00 H new ATOM 979 N LYS A 67 9.614 3.467 1.760 1.00 0.00 N ATOM 980 CA LYS A 67 10.377 4.071 2.846 1.00 0.00 C ATOM 981 C LYS A 67 10.483 3.118 4.032 1.00 0.00 C ATOM 982 O LYS A 67 11.568 2.900 4.572 1.00 0.00 O ATOM 983 CB LYS A 67 9.724 5.383 3.288 1.00 0.00 C ATOM 984 CG LYS A 67 10.402 6.026 4.485 1.00 0.00 C ATOM 985 CD LYS A 67 9.494 7.039 5.162 1.00 0.00 C ATOM 986 CE LYS A 67 9.596 8.407 4.505 1.00 0.00 C ATOM 987 NZ LYS A 67 9.000 8.412 3.140 1.00 0.00 N ATOM 0 H LYS A 67 8.806 4.012 1.459 1.00 0.00 H new ATOM 0 HA LYS A 67 11.382 4.279 2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.736 6.084 2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.678 5.195 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.686 5.255 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.321 6.517 4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.462 6.690 5.119 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.760 7.120 6.216 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.090 9.147 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.643 8.704 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 8.549 9.332 2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 9.747 8.249 2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 8.287 7.658 3.070 1.00 0.00 H new ATOM 1001 N HIS A 68 9.349 2.552 4.434 1.00 0.00 N ATOM 1002 CA HIS A 68 9.315 1.621 5.555 1.00 0.00 C ATOM 1003 C HIS A 68 9.645 0.204 5.095 1.00 0.00 C ATOM 1004 O HIS A 68 10.485 -0.472 5.689 1.00 0.00 O ATOM 1005 CB HIS A 68 7.940 1.644 6.224 1.00 0.00 C ATOM 1006 CG HIS A 68 7.788 2.732 7.243 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.660 3.518 7.342 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.630 3.161 8.212 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.815 4.384 8.327 1.00 0.00 C ATOM 1010 NE2 HIS A 68 8.003 4.188 8.872 1.00 0.00 N ATOM 0 H HIS A 68 8.442 2.722 4.000 1.00 0.00 H new ATOM 0 HA HIS A 68 10.068 1.935 6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.174 1.765 5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.762 0.681 6.703 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.613 2.768 8.426 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.093 5.126 8.635 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.391 4.714 9.655 1.00 0.00 H new ATOM 1018 N ALA A 69 8.978 -0.240 4.035 1.00 0.00 N ATOM 1019 CA ALA A 69 9.202 -1.575 3.495 1.00 0.00 C ATOM 1020 C ALA A 69 10.691 -1.893 3.418 1.00 0.00 C ATOM 1021 O ALA A 69 11.126 -2.972 3.821 1.00 0.00 O ATOM 1022 CB ALA A 69 8.561 -1.703 2.121 1.00 0.00 C ATOM 0 H ALA A 69 8.278 0.306 3.533 1.00 0.00 H new ATOM 0 HA ALA A 69 8.738 -2.295 4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.736 -2.705 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.488 -1.528 2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.999 -0.968 1.445 1.00 0.00 H new ATOM 1028 N ARG A 70 11.467 -0.949 2.897 1.00 0.00 N ATOM 1029 CA ARG A 70 12.908 -1.130 2.765 1.00 0.00 C ATOM 1030 C ARG A 70 13.557 -1.334 4.131 1.00 0.00 C ATOM 1031 O ARG A 70 14.511 -2.099 4.266 1.00 0.00 O ATOM 1032 CB ARG A 70 13.534 0.079 2.067 1.00 0.00 C ATOM 1033 CG ARG A 70 13.605 1.319 2.943 1.00 0.00 C ATOM 1034 CD ARG A 70 14.522 2.373 2.343 1.00 0.00 C ATOM 1035 NE ARG A 70 15.916 2.167 2.727 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.881 3.050 2.493 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.604 4.192 1.879 1.00 0.00 N ATOM 1038 NH2 ARG A 70 18.126 2.791 2.873 1.00 0.00 N ATOM 0 H ARG A 70 11.122 -0.050 2.559 1.00 0.00 H new ATOM 0 HA ARG A 70 13.083 -2.020 2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 70 14.540 -0.182 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 70 12.957 0.310 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 70 12.605 1.734 3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 70 13.964 1.045 3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.438 2.351 1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.199 3.362 2.667 1.00 0.00 H new ATOM 0 HE ARG A 70 16.162 1.298 3.201 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.648 4.394 1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 70 17.346 4.868 1.701 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.343 1.913 3.345 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.866 3.470 2.693 1.00 0.00 H new ATOM 1052 N GLU A 71 13.032 -0.645 5.139 1.00 0.00 N ATOM 1053 CA GLU A 71 13.562 -0.751 6.493 1.00 0.00 C ATOM 1054 C GLU A 71 13.143 -2.067 7.141 1.00 0.00 C ATOM 1055 O GLU A 71 13.870 -2.627 7.961 1.00 0.00 O ATOM 1056 CB GLU A 71 13.082 0.426 7.346 1.00 0.00 C ATOM 1057 CG GLU A 71 13.606 1.772 6.876 1.00 0.00 C ATOM 1058 CD GLU A 71 13.525 2.838 7.952 1.00 0.00 C ATOM 1059 OE1 GLU A 71 12.455 2.963 8.585 1.00 0.00 O ATOM 1060 OE2 GLU A 71 14.532 3.546 8.162 1.00 0.00 O ATOM 0 H GLU A 71 12.241 -0.008 5.044 1.00 0.00 H new ATOM 0 HA GLU A 71 14.650 -0.727 6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.992 0.448 7.340 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.392 0.266 8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.642 1.663 6.556 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.036 2.096 6.005 1.00 0.00 H new ATOM 1067 N ARG A 72 11.965 -2.555 6.765 1.00 0.00 N ATOM 1068 CA ARG A 72 11.447 -3.805 7.310 1.00 0.00 C ATOM 1069 C ARG A 72 12.214 -5.000 6.751 1.00 0.00 C ATOM 1070 O ARG A 72 12.786 -5.790 7.503 1.00 0.00 O ATOM 1071 CB ARG A 72 9.958 -3.946 6.991 1.00 0.00 C ATOM 1072 CG ARG A 72 9.064 -3.070 7.855 1.00 0.00 C ATOM 1073 CD ARG A 72 7.630 -3.575 7.865 1.00 0.00 C ATOM 1074 NE ARG A 72 6.829 -2.928 8.899 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.778 -3.346 10.159 1.00 0.00 C ATOM 1076 NH1 ARG A 72 7.479 -4.406 10.538 1.00 0.00 N ATOM 1077 NH2 ARG A 72 6.025 -2.703 11.043 1.00 0.00 N ATOM 0 H ARG A 72 11.352 -2.104 6.086 1.00 0.00 H new ATOM 0 HA ARG A 72 11.579 -3.784 8.392 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.794 -3.695 5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.665 -4.988 7.119 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.450 -3.048 8.874 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.087 -2.046 7.483 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.176 -3.396 6.890 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.627 -4.653 8.026 1.00 0.00 H new ATOM 0 HE ARG A 72 6.278 -2.110 8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.059 -4.902 9.862 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.438 -4.725 11.506 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.485 -1.887 10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.987 -3.025 12.010 1.00 0.00 H new ATOM 1091 N VAL A 73 12.220 -5.127 5.428 1.00 0.00 N ATOM 1092 CA VAL A 73 12.915 -6.225 4.769 1.00 0.00 C ATOM 1093 C VAL A 73 14.341 -6.365 5.291 1.00 0.00 C ATOM 1094 O VAL A 73 14.868 -7.472 5.397 1.00 0.00 O ATOM 1095 CB VAL A 73 12.957 -6.027 3.242 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.398 -4.613 2.898 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.876 -7.053 2.597 1.00 0.00 C ATOM 0 H VAL A 73 11.751 -4.482 4.792 1.00 0.00 H new ATOM 0 HA VAL A 73 12.357 -7.134 4.995 1.00 0.00 H new ATOM 0 HB VAL A 73 11.952 -6.174 2.847 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.422 -4.493 1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.696 -3.898 3.327 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.393 -4.433 3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 73 13.894 -6.898 1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.884 -6.940 2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 73 13.510 -8.057 2.814 1.00 0.00 H new