USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0.017,f=0.017) USER MOD Set 1.2: A 26 TYR OH : rot 7:sc= 0.0168 USER MOD Single : A 5 THR OG1 : rot -87:sc= 1.19 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.147 F(o=-3.1,f=-0.15) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.119 (180deg=-0.507) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 165:sc= 0.205! USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -169:sc= -0.0116 (180deg=-0.17) USER MOD Single : A 39 MET CE :methyl -163:sc= -0.0921 (180deg=-0.564) USER MOD Single : A 43 THR OG1 : rot -154:sc= -0.419 USER MOD Single : A 44 THR OG1 : rot -130:sc= -0.0585 USER MOD Single : A 46 ASN : amide:sc= 0.409 K(o=0.41,f=-6.1!) USER MOD Single : A 47 TYR OH : rot 14:sc= 1.46 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.283 1.856 -1.707 1.00 0.00 N ATOM 65 CA THR A 5 8.523 0.631 -1.916 1.00 0.00 C ATOM 66 C THR A 5 9.195 -0.355 -2.869 1.00 0.00 C ATOM 67 O THR A 5 10.221 -0.074 -3.492 1.00 0.00 O ATOM 68 CB THR A 5 7.127 0.970 -2.438 1.00 0.00 C ATOM 69 OG1 THR A 5 7.203 1.924 -3.483 1.00 0.00 O ATOM 70 CG2 THR A 5 6.196 1.505 -1.370 1.00 0.00 C ATOM 0 HA THR A 5 8.466 0.139 -0.945 1.00 0.00 H new ATOM 0 HB THR A 5 6.715 0.028 -2.800 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.195 2.827 -3.103 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.224 1.724 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.078 0.760 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.615 2.417 -0.945 1.00 0.00 H new ATOM 78 N VAL A 6 8.555 -1.505 -2.976 1.00 0.00 N ATOM 79 CA VAL A 6 8.957 -2.598 -3.825 1.00 0.00 C ATOM 80 C VAL A 6 7.702 -3.006 -4.554 1.00 0.00 C ATOM 81 O VAL A 6 6.636 -2.603 -4.133 1.00 0.00 O ATOM 82 CB VAL A 6 9.531 -3.764 -2.969 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.984 -3.728 -1.554 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.241 -5.129 -3.548 1.00 0.00 C ATOM 0 H VAL A 6 7.705 -1.706 -2.449 1.00 0.00 H new ATOM 0 HA VAL A 6 9.747 -2.320 -4.523 1.00 0.00 H new ATOM 0 HB VAL A 6 10.610 -3.611 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.403 -4.555 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.257 -2.784 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.898 -3.819 -1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.669 -5.896 -2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.163 -5.273 -3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.682 -5.204 -4.542 1.00 0.00 H new ATOM 94 N GLY A 7 7.778 -3.752 -5.632 1.00 0.00 N ATOM 95 CA GLY A 7 6.540 -4.107 -6.307 1.00 0.00 C ATOM 96 C GLY A 7 5.853 -2.870 -6.854 1.00 0.00 C ATOM 97 O GLY A 7 6.524 -1.908 -7.236 1.00 0.00 O ATOM 0 H GLY A 7 8.636 -4.113 -6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.750 -4.802 -7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.876 -4.621 -5.612 1.00 0.00 H new ATOM 101 N GLY A 8 4.519 -2.882 -6.839 1.00 0.00 N ATOM 102 CA GLY A 8 3.726 -1.739 -7.291 1.00 0.00 C ATOM 103 C GLY A 8 4.203 -1.108 -8.585 1.00 0.00 C ATOM 104 O GLY A 8 4.713 -1.788 -9.477 1.00 0.00 O ATOM 0 H GLY A 8 3.964 -3.675 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.692 -2.059 -7.419 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.730 -0.979 -6.509 1.00 0.00 H new ATOM 108 N ASN A 9 4.044 0.205 -8.671 1.00 0.00 N ATOM 109 CA ASN A 9 4.482 0.953 -9.845 1.00 0.00 C ATOM 110 C ASN A 9 5.082 2.291 -9.437 1.00 0.00 C ATOM 111 O ASN A 9 5.613 3.024 -10.268 1.00 0.00 O ATOM 112 CB ASN A 9 3.349 1.127 -10.885 1.00 0.00 C ATOM 113 CG ASN A 9 2.114 1.877 -10.405 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.120 2.299 -9.163 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.158 2.064 -11.160 1.00 0.00 N flip ATOM 0 H ASN A 9 3.615 0.776 -7.943 1.00 0.00 H new ATOM 0 HA ASN A 9 5.261 0.368 -10.334 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.754 1.651 -11.751 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.040 0.139 -11.226 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.191 1.720 -12.120 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.334 2.563 -10.825 1.00 0.00 H new ATOM 147 N ALA A 13 8.641 5.820 -4.238 1.00 0.00 N ATOM 148 CA ALA A 13 7.817 6.487 -3.238 1.00 0.00 C ATOM 149 C ALA A 13 7.458 5.525 -2.111 1.00 0.00 C ATOM 150 O ALA A 13 7.222 4.349 -2.352 1.00 0.00 O ATOM 151 CB ALA A 13 6.554 7.050 -3.875 1.00 0.00 C ATOM 0 HA ALA A 13 8.391 7.313 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.951 7.544 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.826 7.770 -4.647 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.979 6.239 -4.322 1.00 0.00 H new ATOM 157 N PRO A 14 7.410 6.015 -0.863 1.00 0.00 N ATOM 158 CA PRO A 14 7.072 5.196 0.293 1.00 0.00 C ATOM 159 C PRO A 14 5.564 5.104 0.507 1.00 0.00 C ATOM 160 O PRO A 14 4.792 5.812 -0.138 1.00 0.00 O ATOM 161 CB PRO A 14 7.742 5.942 1.446 1.00 0.00 C ATOM 162 CG PRO A 14 7.771 7.379 1.026 1.00 0.00 C ATOM 163 CD PRO A 14 7.680 7.414 -0.484 1.00 0.00 C ATOM 0 HA PRO A 14 7.403 4.163 0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.184 5.815 2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.749 5.565 1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.941 7.926 1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.689 7.859 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.884 8.078 -0.820 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.606 7.776 -0.930 1.00 0.00 H new ATOM 171 N CYS A 15 5.144 4.235 1.415 1.00 0.00 N ATOM 172 CA CYS A 15 3.723 4.068 1.696 1.00 0.00 C ATOM 173 C CYS A 15 3.215 5.253 2.514 1.00 0.00 C ATOM 174 O CYS A 15 3.921 5.749 3.397 1.00 0.00 O ATOM 175 CB CYS A 15 3.464 2.783 2.490 1.00 0.00 C ATOM 176 SG CYS A 15 4.530 1.374 2.039 1.00 0.00 S ATOM 0 H CYS A 15 5.760 3.638 1.967 1.00 0.00 H new ATOM 0 HA CYS A 15 3.199 4.010 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.597 2.996 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.423 2.491 2.352 1.00 0.00 H new ATOM 181 N VAL A 16 1.994 5.688 2.248 1.00 0.00 N ATOM 182 CA VAL A 16 1.409 6.796 2.992 1.00 0.00 C ATOM 183 C VAL A 16 0.262 6.296 3.856 1.00 0.00 C ATOM 184 O VAL A 16 -0.736 5.789 3.347 1.00 0.00 O ATOM 185 CB VAL A 16 0.900 7.918 2.057 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.228 9.027 2.846 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.033 8.500 1.233 1.00 0.00 C ATOM 0 H VAL A 16 1.390 5.294 1.527 1.00 0.00 H new ATOM 0 HA VAL A 16 2.194 7.215 3.622 1.00 0.00 H new ATOM 0 HB VAL A 16 0.168 7.469 1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.119 9.801 2.162 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.621 8.620 3.395 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.941 9.457 3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.645 9.286 0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.789 8.918 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.480 7.715 0.623 1.00 0.00 H new ATOM 197 N PHE A 17 0.407 6.433 5.163 1.00 0.00 N ATOM 198 CA PHE A 17 -0.617 5.989 6.082 1.00 0.00 C ATOM 199 C PHE A 17 -1.226 7.171 6.823 1.00 0.00 C ATOM 200 O PHE A 17 -0.524 8.112 7.188 1.00 0.00 O ATOM 201 CB PHE A 17 -0.031 4.992 7.078 1.00 0.00 C ATOM 202 CG PHE A 17 0.441 3.712 6.446 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.425 2.905 5.728 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.757 3.320 6.579 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.020 1.730 5.155 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.211 2.143 6.011 1.00 0.00 C ATOM 207 CZ PHE A 17 1.344 1.342 5.294 1.00 0.00 C ATOM 0 H PHE A 17 1.225 6.849 5.608 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.404 5.499 5.509 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.805 5.460 7.598 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.784 4.759 7.831 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.459 3.197 5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.443 3.941 7.135 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.666 1.111 4.596 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.244 1.850 6.128 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.693 0.423 4.846 1.00 0.00 H new ATOM 217 N PRO A 18 -2.546 7.130 7.059 1.00 0.00 N ATOM 218 CA PRO A 18 -3.406 6.025 6.633 1.00 0.00 C ATOM 219 C PRO A 18 -3.848 6.172 5.181 1.00 0.00 C ATOM 220 O PRO A 18 -4.245 7.260 4.762 1.00 0.00 O ATOM 221 CB PRO A 18 -4.627 6.137 7.568 1.00 0.00 C ATOM 222 CG PRO A 18 -4.403 7.356 8.418 1.00 0.00 C ATOM 223 CD PRO A 18 -3.320 8.160 7.751 1.00 0.00 C ATOM 0 HA PRO A 18 -2.893 5.065 6.690 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.549 6.229 6.993 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.725 5.245 8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.319 7.940 8.505 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.108 7.073 9.428 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.728 8.896 7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.715 8.706 8.475 1.00 0.00 H new ATOM 231 N PHE A 19 -3.818 5.087 4.414 1.00 0.00 N ATOM 232 CA PHE A 19 -4.263 5.165 3.030 1.00 0.00 C ATOM 233 C PHE A 19 -5.601 4.473 2.895 1.00 0.00 C ATOM 234 O PHE A 19 -5.795 3.371 3.393 1.00 0.00 O ATOM 235 CB PHE A 19 -3.248 4.580 2.031 1.00 0.00 C ATOM 236 CG PHE A 19 -3.129 3.081 2.023 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.324 2.432 2.934 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.818 2.324 1.087 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.200 1.055 2.913 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.702 0.952 1.063 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.890 0.314 1.976 1.00 0.00 C ATOM 0 H PHE A 19 -3.499 4.167 4.717 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.358 6.221 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.522 4.909 1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.267 5.003 2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.784 3.005 3.673 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.454 2.817 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.563 0.559 3.630 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.247 0.376 0.329 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.794 -0.762 1.958 1.00 0.00 H new ATOM 251 N THR A 20 -6.535 5.116 2.242 1.00 0.00 N ATOM 252 CA THR A 20 -7.846 4.529 2.084 1.00 0.00 C ATOM 253 C THR A 20 -7.939 3.786 0.761 1.00 0.00 C ATOM 254 O THR A 20 -7.706 4.359 -0.309 1.00 0.00 O ATOM 255 CB THR A 20 -8.924 5.617 2.178 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.823 6.324 3.408 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.342 5.095 2.075 1.00 0.00 C ATOM 0 H THR A 20 -6.418 6.035 1.815 1.00 0.00 H new ATOM 0 HA THR A 20 -8.011 3.810 2.887 1.00 0.00 H new ATOM 0 HB THR A 20 -8.735 6.265 1.322 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.518 7.014 3.447 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.042 5.927 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.476 4.593 1.117 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.529 4.388 2.884 1.00 0.00 H new ATOM 265 N PHE A 21 -8.298 2.514 0.849 1.00 0.00 N ATOM 266 CA PHE A 21 -8.453 1.674 -0.324 1.00 0.00 C ATOM 267 C PHE A 21 -9.834 1.079 -0.318 1.00 0.00 C ATOM 268 O PHE A 21 -10.271 0.549 0.702 1.00 0.00 O ATOM 269 CB PHE A 21 -7.458 0.516 -0.315 1.00 0.00 C ATOM 270 CG PHE A 21 -7.364 -0.240 -1.617 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.843 0.357 -2.741 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.761 -1.567 -1.701 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.707 -0.347 -3.922 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.637 -2.271 -2.884 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.102 -1.662 -3.994 1.00 0.00 C ATOM 0 H PHE A 21 -8.489 2.039 1.731 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.281 2.293 -1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.471 0.904 -0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.738 -0.181 0.475 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.536 1.392 -2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.172 -2.056 -0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.289 0.137 -4.792 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.961 -3.300 -2.936 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.993 -2.213 -4.917 1.00 0.00 H new ATOM 285 N LEU A 22 -10.453 1.070 -1.482 1.00 0.00 N ATOM 286 CA LEU A 22 -11.729 0.461 -1.699 1.00 0.00 C ATOM 287 C LEU A 22 -12.691 0.613 -0.530 1.00 0.00 C ATOM 288 O LEU A 22 -13.337 -0.339 -0.090 1.00 0.00 O ATOM 289 CB LEU A 22 -11.411 -0.963 -2.042 1.00 0.00 C ATOM 290 CG LEU A 22 -10.979 -1.164 -3.488 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.154 -1.032 -4.374 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.959 -0.156 -3.941 1.00 0.00 C ATOM 0 H LEU A 22 -10.062 1.501 -2.320 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.277 0.954 -2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.618 -1.318 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.288 -1.579 -1.846 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.533 -2.157 -3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.847 -1.176 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.896 -1.784 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.587 -0.038 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.691 -0.351 -4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.377 0.847 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.069 -0.233 -3.316 1.00 0.00 H new ATOM 304 N GLY A 23 -12.799 1.846 -0.072 1.00 0.00 N ATOM 305 CA GLY A 23 -13.711 2.183 1.008 1.00 0.00 C ATOM 306 C GLY A 23 -13.172 2.018 2.426 1.00 0.00 C ATOM 307 O GLY A 23 -13.848 2.425 3.372 1.00 0.00 O ATOM 0 H GLY A 23 -12.264 2.636 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.025 3.219 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.603 1.565 0.907 1.00 0.00 H new ATOM 311 N ASN A 24 -11.998 1.419 2.616 1.00 0.00 N ATOM 312 CA ASN A 24 -11.482 1.226 3.967 1.00 0.00 C ATOM 313 C ASN A 24 -10.225 2.041 4.226 1.00 0.00 C ATOM 314 O ASN A 24 -9.477 2.351 3.306 1.00 0.00 O ATOM 315 CB ASN A 24 -11.171 -0.249 4.176 1.00 0.00 C ATOM 316 CG ASN A 24 -12.367 -1.116 3.880 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.403 -1.013 4.536 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.235 -1.963 2.875 1.00 0.00 N ATOM 0 H ASN A 24 -11.399 1.066 1.870 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.247 1.566 4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.341 -0.541 3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.849 -0.411 5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.013 -2.569 2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.355 -2.011 2.361 1.00 0.00 H new ATOM 325 N LYS A 25 -9.988 2.368 5.491 1.00 0.00 N ATOM 326 CA LYS A 25 -8.828 3.114 5.897 1.00 0.00 C ATOM 327 C LYS A 25 -7.722 2.140 6.301 1.00 0.00 C ATOM 328 O LYS A 25 -7.934 1.297 7.173 1.00 0.00 O ATOM 329 CB LYS A 25 -9.230 3.982 7.076 1.00 0.00 C ATOM 330 CG LYS A 25 -10.431 4.869 6.785 1.00 0.00 C ATOM 331 CD LYS A 25 -11.032 5.438 8.059 1.00 0.00 C ATOM 332 CE LYS A 25 -12.305 6.223 7.775 1.00 0.00 C ATOM 333 NZ LYS A 25 -13.326 5.392 7.071 1.00 0.00 N ATOM 0 H LYS A 25 -10.607 2.116 6.261 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.456 3.739 5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.457 3.343 7.929 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.385 4.608 7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.130 5.685 6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.187 4.294 6.251 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.251 4.626 8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.305 6.087 8.547 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.721 6.592 8.713 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.065 7.096 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.251 5.864 7.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.050 5.273 6.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.388 4.459 7.527 1.00 0.00 H new ATOM 347 N TYR A 26 -6.561 2.219 5.665 1.00 0.00 N ATOM 348 CA TYR A 26 -5.484 1.302 5.973 1.00 0.00 C ATOM 349 C TYR A 26 -4.342 2.002 6.679 1.00 0.00 C ATOM 350 O TYR A 26 -3.747 2.949 6.169 1.00 0.00 O ATOM 351 CB TYR A 26 -4.981 0.636 4.700 1.00 0.00 C ATOM 352 CG TYR A 26 -6.051 -0.126 3.949 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.074 0.539 3.293 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.042 -1.508 3.896 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.052 -0.148 2.617 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.021 -2.203 3.212 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.024 -1.517 2.572 1.00 0.00 C ATOM 358 OH TYR A 26 -9.008 -2.199 1.893 1.00 0.00 O ATOM 0 H TYR A 26 -6.346 2.904 4.940 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.878 0.541 6.647 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.561 1.398 4.043 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.171 -0.048 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.103 1.618 3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.256 -2.053 4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.845 0.392 2.120 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.998 -3.282 3.181 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.575 -1.561 1.412 1.00 0.00 H new ATOM 368 N GLU A 27 -4.047 1.505 7.857 1.00 0.00 N ATOM 369 CA GLU A 27 -2.985 2.029 8.684 1.00 0.00 C ATOM 370 C GLU A 27 -1.719 1.227 8.466 1.00 0.00 C ATOM 371 O GLU A 27 -0.609 1.683 8.749 1.00 0.00 O ATOM 372 CB GLU A 27 -3.407 1.934 10.137 1.00 0.00 C ATOM 373 CG GLU A 27 -4.777 2.526 10.424 1.00 0.00 C ATOM 374 CD GLU A 27 -5.213 2.285 11.850 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.410 1.741 12.631 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.356 2.649 12.189 1.00 0.00 O ATOM 0 H GLU A 27 -4.543 0.717 8.273 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.792 3.069 8.421 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.406 0.886 10.437 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.666 2.443 10.754 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.756 3.598 10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.509 2.091 9.743 1.00 0.00 H new ATOM 383 N SER A 28 -1.907 0.027 7.967 1.00 0.00 N ATOM 384 CA SER A 28 -0.822 -0.879 7.691 1.00 0.00 C ATOM 385 C SER A 28 -0.933 -1.356 6.252 1.00 0.00 C ATOM 386 O SER A 28 -1.809 -0.897 5.511 1.00 0.00 O ATOM 387 CB SER A 28 -0.901 -2.059 8.654 1.00 0.00 C ATOM 388 OG SER A 28 -2.247 -2.502 8.801 1.00 0.00 O ATOM 0 H SER A 28 -2.828 -0.349 7.740 1.00 0.00 H new ATOM 0 HA SER A 28 0.137 -0.378 7.826 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.282 -2.877 8.285 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.501 -1.769 9.625 1.00 0.00 H new ATOM 0 HG SER A 28 -2.276 -3.260 9.421 1.00 0.00 H new ATOM 394 N CYS A 29 -0.074 -2.286 5.853 1.00 0.00 N ATOM 395 CA CYS A 29 -0.135 -2.814 4.505 1.00 0.00 C ATOM 396 C CYS A 29 -1.427 -3.599 4.323 1.00 0.00 C ATOM 397 O CYS A 29 -2.154 -3.866 5.281 1.00 0.00 O ATOM 398 CB CYS A 29 1.068 -3.707 4.196 1.00 0.00 C ATOM 399 SG CYS A 29 2.669 -2.835 4.119 1.00 0.00 S ATOM 0 H CYS A 29 0.662 -2.683 6.438 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.112 -1.975 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.130 -4.485 4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.896 -4.207 3.243 1.00 0.00 H new ATOM 404 N THR A 30 -1.708 -3.967 3.099 1.00 0.00 N ATOM 405 CA THR A 30 -2.912 -4.714 2.790 1.00 0.00 C ATOM 406 C THR A 30 -2.651 -5.636 1.611 1.00 0.00 C ATOM 407 O THR A 30 -1.645 -5.506 0.920 1.00 0.00 O ATOM 408 CB THR A 30 -4.071 -3.759 2.443 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.272 -4.478 2.262 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.826 -2.964 1.178 1.00 0.00 C ATOM 0 H THR A 30 -1.119 -3.762 2.292 1.00 0.00 H new ATOM 0 HA THR A 30 -3.190 -5.301 3.666 1.00 0.00 H new ATOM 0 HB THR A 30 -4.143 -3.071 3.285 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.031 -3.859 2.287 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.678 -2.311 0.988 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.925 -2.361 1.296 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.698 -3.647 0.338 1.00 0.00 H new ATOM 418 N SER A 31 -3.579 -6.527 1.362 1.00 0.00 N ATOM 419 CA SER A 31 -3.490 -7.428 0.237 1.00 0.00 C ATOM 420 C SER A 31 -4.730 -7.208 -0.614 1.00 0.00 C ATOM 421 O SER A 31 -5.108 -8.032 -1.446 1.00 0.00 O ATOM 422 CB SER A 31 -3.373 -8.868 0.722 1.00 0.00 C ATOM 423 OG SER A 31 -4.409 -9.187 1.639 1.00 0.00 O ATOM 0 H SER A 31 -4.416 -6.649 1.932 1.00 0.00 H new ATOM 0 HA SER A 31 -2.600 -7.232 -0.361 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.417 -9.546 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.404 -9.016 1.198 1.00 0.00 H new ATOM 0 HG SER A 31 -4.311 -10.117 1.933 1.00 0.00 H new ATOM 429 N ALA A 32 -5.353 -6.058 -0.359 1.00 0.00 N ATOM 430 CA ALA A 32 -6.568 -5.628 -1.036 1.00 0.00 C ATOM 431 C ALA A 32 -6.346 -5.446 -2.528 1.00 0.00 C ATOM 432 O ALA A 32 -5.333 -4.894 -2.950 1.00 0.00 O ATOM 433 CB ALA A 32 -7.056 -4.319 -0.409 1.00 0.00 C ATOM 0 H ALA A 32 -5.019 -5.390 0.336 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.324 -6.404 -0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.966 -3.992 -0.912 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.263 -4.478 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.287 -3.555 -0.517 1.00 0.00 H new ATOM 439 N GLY A 33 -7.299 -5.915 -3.323 1.00 0.00 N ATOM 440 CA GLY A 33 -7.191 -5.792 -4.765 1.00 0.00 C ATOM 441 C GLY A 33 -6.219 -6.782 -5.364 1.00 0.00 C ATOM 442 O GLY A 33 -6.008 -6.796 -6.578 1.00 0.00 O ATOM 0 H GLY A 33 -8.146 -6.379 -2.995 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.174 -5.938 -5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.874 -4.780 -5.016 1.00 0.00 H new ATOM 446 N ARG A 34 -5.613 -7.603 -4.517 1.00 0.00 N ATOM 447 CA ARG A 34 -4.655 -8.587 -4.976 1.00 0.00 C ATOM 448 C ARG A 34 -5.229 -9.993 -4.902 1.00 0.00 C ATOM 449 O ARG A 34 -5.618 -10.561 -5.923 1.00 0.00 O ATOM 450 CB ARG A 34 -3.386 -8.509 -4.140 1.00 0.00 C ATOM 451 CG ARG A 34 -2.737 -7.142 -4.129 1.00 0.00 C ATOM 452 CD ARG A 34 -1.229 -7.270 -4.056 1.00 0.00 C ATOM 453 NE ARG A 34 -0.724 -8.106 -5.138 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.659 -7.717 -6.411 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.029 -6.487 -6.755 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.243 -8.568 -7.336 1.00 0.00 N ATOM 0 H ARG A 34 -5.771 -7.603 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.421 -8.366 -6.018 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.621 -8.796 -3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.669 -9.237 -4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.018 -6.593 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.101 -6.567 -3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.773 -6.281 -4.112 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.943 -7.699 -3.096 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.401 -9.045 -4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.364 -5.837 -6.043 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.978 -6.193 -7.730 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.026 -9.516 -7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.191 -8.276 -8.312 1.00 0.00 H new ATOM 500 N LYS A 38 1.376 -11.402 -2.378 1.00 0.00 N ATOM 501 CA LYS A 38 2.106 -10.237 -1.919 1.00 0.00 C ATOM 502 C LYS A 38 1.185 -9.210 -1.276 1.00 0.00 C ATOM 503 O LYS A 38 0.071 -8.976 -1.745 1.00 0.00 O ATOM 504 CB LYS A 38 2.802 -9.557 -3.092 1.00 0.00 C ATOM 505 CG LYS A 38 3.360 -10.504 -4.132 1.00 0.00 C ATOM 506 CD LYS A 38 4.608 -11.224 -3.641 1.00 0.00 C ATOM 507 CE LYS A 38 5.271 -12.013 -4.760 1.00 0.00 C ATOM 508 NZ LYS A 38 4.327 -12.971 -5.396 1.00 0.00 N ATOM 0 HA LYS A 38 2.829 -10.589 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.094 -8.884 -3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.615 -8.942 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.600 -11.238 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.596 -9.947 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.314 -10.498 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.344 -11.898 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.652 -11.324 -5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.128 -12.557 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.854 -13.616 -6.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.842 -13.521 -4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.624 -12.446 -5.955 1.00 0.00 H new ATOM 522 N MET A 39 1.686 -8.557 -0.240 1.00 0.00 N ATOM 523 CA MET A 39 0.950 -7.508 0.414 1.00 0.00 C ATOM 524 C MET A 39 1.545 -6.185 -0.053 1.00 0.00 C ATOM 525 O MET A 39 2.715 -6.134 -0.418 1.00 0.00 O ATOM 526 CB MET A 39 1.035 -7.649 1.928 1.00 0.00 C ATOM 527 CG MET A 39 0.665 -9.033 2.426 1.00 0.00 C ATOM 528 SD MET A 39 0.686 -9.150 4.224 1.00 0.00 S ATOM 529 CE MET A 39 2.410 -8.811 4.573 1.00 0.00 C ATOM 0 H MET A 39 2.605 -8.742 0.162 1.00 0.00 H new ATOM 0 HA MET A 39 -0.108 -7.559 0.157 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.049 -7.414 2.251 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.375 -6.916 2.391 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.328 -9.293 2.060 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.360 -9.763 2.010 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.647 -9.137 5.586 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.038 -9.349 3.862 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.596 -7.741 4.484 1.00 0.00 H new ATOM 539 N TRP A 40 0.754 -5.126 -0.090 1.00 0.00 N ATOM 540 CA TRP A 40 1.255 -3.840 -0.568 1.00 0.00 C ATOM 541 C TRP A 40 0.790 -2.674 0.305 1.00 0.00 C ATOM 542 O TRP A 40 0.233 -2.866 1.379 1.00 0.00 O ATOM 543 CB TRP A 40 0.794 -3.600 -2.009 1.00 0.00 C ATOM 544 CG TRP A 40 -0.701 -3.585 -2.134 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.563 -4.635 -1.976 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.517 -2.438 -2.379 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.856 -4.209 -2.138 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.854 -2.865 -2.382 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.244 -1.094 -2.606 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.911 -1.993 -2.598 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.296 -0.228 -2.817 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.613 -0.679 -2.810 1.00 0.00 C ATOM 0 H TRP A 40 -0.224 -5.125 0.200 1.00 0.00 H new ATOM 0 HA TRP A 40 2.343 -3.884 -0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.195 -2.650 -2.363 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.202 -4.379 -2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.268 -5.650 -1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.686 -4.800 -2.085 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.226 -0.734 -2.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.933 -2.342 -2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.095 0.819 -2.991 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.415 0.026 -2.976 1.00 0.00 H new ATOM 563 N CYS A 41 1.035 -1.467 -0.184 1.00 0.00 N ATOM 564 CA CYS A 41 0.671 -0.235 0.497 1.00 0.00 C ATOM 565 C CYS A 41 0.534 0.879 -0.534 1.00 0.00 C ATOM 566 O CYS A 41 1.257 0.890 -1.528 1.00 0.00 O ATOM 567 CB CYS A 41 1.762 0.140 1.503 1.00 0.00 C ATOM 568 SG CYS A 41 3.420 0.273 0.746 1.00 0.00 S ATOM 0 H CYS A 41 1.500 -1.315 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.273 -0.374 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.505 1.091 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.790 -0.608 2.295 1.00 0.00 H new ATOM 573 N ALA A 42 -0.372 1.820 -0.310 1.00 0.00 N ATOM 574 CA ALA A 42 -0.525 2.922 -1.250 1.00 0.00 C ATOM 575 C ALA A 42 0.557 3.947 -0.991 1.00 0.00 C ATOM 576 O ALA A 42 1.011 4.098 0.143 1.00 0.00 O ATOM 577 CB ALA A 42 -1.896 3.567 -1.151 1.00 0.00 C ATOM 0 H ALA A 42 -0.999 1.845 0.494 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.430 2.526 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.967 4.384 -1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.664 2.825 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.043 3.956 -0.144 1.00 0.00 H new ATOM 583 N THR A 43 0.976 4.640 -2.027 1.00 0.00 N ATOM 584 CA THR A 43 2.012 5.642 -1.885 1.00 0.00 C ATOM 585 C THR A 43 1.390 7.032 -1.825 1.00 0.00 C ATOM 586 O THR A 43 2.067 8.053 -1.967 1.00 0.00 O ATOM 587 CB THR A 43 3.019 5.494 -3.020 1.00 0.00 C ATOM 588 OG1 THR A 43 2.397 5.671 -4.282 1.00 0.00 O ATOM 589 CG2 THR A 43 3.671 4.129 -3.017 1.00 0.00 C ATOM 0 H THR A 43 0.617 4.529 -2.975 1.00 0.00 H new ATOM 0 HA THR A 43 2.552 5.498 -0.949 1.00 0.00 H new ATOM 0 HB THR A 43 3.774 6.263 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.905 5.190 -4.968 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.382 4.063 -3.841 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.195 3.978 -2.073 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.907 3.361 -3.135 1.00 0.00 H new ATOM 597 N THR A 44 0.086 7.041 -1.576 1.00 0.00 N ATOM 598 CA THR A 44 -0.691 8.262 -1.444 1.00 0.00 C ATOM 599 C THR A 44 -1.757 8.061 -0.369 1.00 0.00 C ATOM 600 O THR A 44 -2.177 6.928 -0.119 1.00 0.00 O ATOM 601 CB THR A 44 -1.341 8.640 -2.779 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.993 7.524 -3.361 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.363 9.182 -3.797 1.00 0.00 C ATOM 0 H THR A 44 -0.465 6.191 -1.459 1.00 0.00 H new ATOM 0 HA THR A 44 -0.030 9.078 -1.153 1.00 0.00 H new ATOM 0 HB THR A 44 -2.053 9.427 -2.531 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.713 7.432 -4.296 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.894 9.428 -4.717 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.114 10.079 -3.402 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.397 8.430 -4.007 1.00 0.00 H new ATOM 611 N ALA A 45 -2.175 9.150 0.276 1.00 0.00 N ATOM 612 CA ALA A 45 -3.185 9.079 1.338 1.00 0.00 C ATOM 613 C ALA A 45 -4.481 8.453 0.836 1.00 0.00 C ATOM 614 O ALA A 45 -5.103 7.645 1.526 1.00 0.00 O ATOM 615 CB ALA A 45 -3.458 10.458 1.910 1.00 0.00 C ATOM 0 H ALA A 45 -1.832 10.091 0.084 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.786 8.441 2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.210 10.384 2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.538 10.868 2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.823 11.114 1.120 1.00 0.00 H new ATOM 621 N ASN A 46 -4.876 8.812 -0.371 1.00 0.00 N ATOM 622 CA ASN A 46 -6.081 8.266 -0.966 1.00 0.00 C ATOM 623 C ASN A 46 -5.713 7.533 -2.246 1.00 0.00 C ATOM 624 O ASN A 46 -5.359 8.147 -3.255 1.00 0.00 O ATOM 625 CB ASN A 46 -7.113 9.360 -1.240 1.00 0.00 C ATOM 626 CG ASN A 46 -8.427 8.797 -1.728 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.525 8.305 -2.847 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.438 8.838 -0.876 1.00 0.00 N ATOM 0 H ASN A 46 -4.379 9.481 -0.959 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.537 7.567 -0.265 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.282 9.934 -0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.718 10.052 -1.984 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.344 8.451 -1.140 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.312 9.257 0.045 1.00 0.00 H new ATOM 635 N TYR A 47 -5.767 6.213 -2.185 1.00 0.00 N ATOM 636 CA TYR A 47 -5.411 5.382 -3.322 1.00 0.00 C ATOM 637 C TYR A 47 -6.479 5.421 -4.402 1.00 0.00 C ATOM 638 O TYR A 47 -6.165 5.421 -5.579 1.00 0.00 O ATOM 639 CB TYR A 47 -5.211 3.935 -2.885 1.00 0.00 C ATOM 640 CG TYR A 47 -4.662 3.051 -3.981 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.300 2.937 -4.185 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.509 2.342 -4.815 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.799 2.137 -5.187 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.013 1.534 -5.818 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.659 1.435 -6.001 1.00 0.00 C ATOM 646 OH TYR A 47 -3.162 0.641 -7.008 1.00 0.00 O ATOM 0 H TYR A 47 -6.055 5.693 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.482 5.781 -3.730 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.531 3.910 -2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.164 3.530 -2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.619 3.483 -3.549 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.577 2.422 -4.678 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.732 2.060 -5.334 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.689 0.983 -6.455 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.199 0.513 -6.878 1.00 0.00 H new ATOM 656 N ASP A 48 -7.738 5.415 -4.000 1.00 0.00 N ATOM 657 CA ASP A 48 -8.847 5.417 -4.951 1.00 0.00 C ATOM 658 C ASP A 48 -8.712 6.498 -6.025 1.00 0.00 C ATOM 659 O ASP A 48 -9.070 6.278 -7.183 1.00 0.00 O ATOM 660 CB ASP A 48 -10.167 5.587 -4.213 1.00 0.00 C ATOM 661 CG ASP A 48 -10.514 4.368 -3.391 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.562 3.258 -3.962 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.742 4.514 -2.174 1.00 0.00 O ATOM 0 H ASP A 48 -8.023 5.409 -3.021 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.823 4.455 -5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.109 6.459 -3.562 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.963 5.778 -4.932 1.00 0.00 H new ATOM 668 N ASP A 49 -8.226 7.669 -5.639 1.00 0.00 N ATOM 669 CA ASP A 49 -8.084 8.784 -6.572 1.00 0.00 C ATOM 670 C ASP A 49 -6.718 8.847 -7.262 1.00 0.00 C ATOM 671 O ASP A 49 -6.637 9.212 -8.437 1.00 0.00 O ATOM 672 CB ASP A 49 -8.341 10.109 -5.854 1.00 0.00 C ATOM 673 CG ASP A 49 -9.814 10.429 -5.736 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.527 9.696 -5.028 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.258 11.414 -6.355 1.00 0.00 O ATOM 0 H ASP A 49 -7.923 7.874 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.826 8.613 -7.352 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.900 10.070 -4.858 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.840 10.913 -6.393 1.00 0.00 H new ATOM 680 N ASP A 50 -5.644 8.550 -6.539 1.00 0.00 N ATOM 681 CA ASP A 50 -4.296 8.641 -7.118 1.00 0.00 C ATOM 682 C ASP A 50 -3.794 7.319 -7.699 1.00 0.00 C ATOM 683 O ASP A 50 -2.954 7.318 -8.596 1.00 0.00 O ATOM 684 CB ASP A 50 -3.311 9.155 -6.073 1.00 0.00 C ATOM 685 CG ASP A 50 -3.593 10.584 -5.678 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.566 11.464 -6.563 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.851 10.833 -4.485 1.00 0.00 O ATOM 0 H ASP A 50 -5.671 8.248 -5.565 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.364 9.342 -7.950 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.358 8.519 -5.189 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.297 9.082 -6.465 1.00 0.00 H new ATOM 692 N ARG A 51 -4.336 6.216 -7.197 1.00 0.00 N ATOM 693 CA ARG A 51 -4.006 4.859 -7.634 1.00 0.00 C ATOM 694 C ARG A 51 -2.522 4.587 -7.848 1.00 0.00 C ATOM 695 O ARG A 51 -2.123 3.988 -8.849 1.00 0.00 O ATOM 696 CB ARG A 51 -4.821 4.516 -8.861 1.00 0.00 C ATOM 697 CG ARG A 51 -6.292 4.697 -8.588 1.00 0.00 C ATOM 698 CD ARG A 51 -7.115 3.584 -9.172 1.00 0.00 C ATOM 699 NE ARG A 51 -7.134 3.615 -10.635 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.916 2.836 -11.380 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.765 2.003 -10.795 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.870 2.911 -12.702 1.00 0.00 N ATOM 0 H ARG A 51 -5.036 6.238 -6.455 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.271 4.199 -6.808 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.519 5.151 -9.694 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.625 3.486 -9.158 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.458 4.744 -7.512 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.623 5.649 -9.003 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.717 2.626 -8.836 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.136 3.654 -8.796 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.513 4.270 -11.111 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.818 1.960 -9.777 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.365 1.405 -11.363 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.233 3.568 -13.154 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.471 2.312 -13.268 1.00 0.00 H new ATOM 716 N LYS A 52 -1.722 4.951 -6.861 1.00 0.00 N ATOM 717 CA LYS A 52 -0.297 4.675 -6.893 1.00 0.00 C ATOM 718 C LYS A 52 0.027 3.747 -5.741 1.00 0.00 C ATOM 719 O LYS A 52 -0.270 4.050 -4.583 1.00 0.00 O ATOM 720 CB LYS A 52 0.535 5.954 -6.830 1.00 0.00 C ATOM 721 CG LYS A 52 0.651 6.657 -8.175 1.00 0.00 C ATOM 722 CD LYS A 52 1.344 8.007 -8.063 1.00 0.00 C ATOM 723 CE LYS A 52 0.524 8.985 -7.242 1.00 0.00 C ATOM 724 NZ LYS A 52 1.138 10.343 -7.189 1.00 0.00 N ATOM 0 H LYS A 52 -2.037 5.441 -6.024 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.041 4.199 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.087 6.636 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.534 5.713 -6.465 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.205 6.023 -8.867 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.344 6.796 -8.597 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.324 7.877 -7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.510 8.416 -9.060 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.478 9.059 -7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.414 8.600 -6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.540 10.972 -6.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.083 10.280 -6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.220 10.725 -8.153 1.00 0.00 H new ATOM 738 N TRP A 53 0.554 2.579 -6.064 1.00 0.00 N ATOM 739 CA TRP A 53 0.817 1.576 -5.053 1.00 0.00 C ATOM 740 C TRP A 53 2.220 0.983 -5.112 1.00 0.00 C ATOM 741 O TRP A 53 2.971 1.166 -6.072 1.00 0.00 O ATOM 742 CB TRP A 53 -0.208 0.467 -5.209 1.00 0.00 C ATOM 743 CG TRP A 53 -0.068 -0.312 -6.466 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.295 0.088 -7.752 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.371 -1.642 -6.529 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.045 -0.956 -8.609 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.376 -2.036 -7.874 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.751 -2.532 -5.550 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.761 -3.312 -8.265 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.142 -3.801 -5.925 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.143 -4.184 -7.278 1.00 0.00 C ATOM 0 H TRP A 53 0.806 2.305 -7.013 1.00 0.00 H new ATOM 0 HA TRP A 53 0.744 2.069 -4.084 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.125 -0.213 -4.361 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.207 0.902 -5.172 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.621 1.074 -8.049 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.154 -0.933 -9.623 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.743 -2.243 -4.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.760 -3.606 -9.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.451 -4.509 -5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.451 -5.184 -7.545 1.00 0.00 H new ATOM 762 N GLY A 54 2.525 0.242 -4.063 1.00 0.00 N ATOM 763 CA GLY A 54 3.795 -0.439 -3.924 1.00 0.00 C ATOM 764 C GLY A 54 3.672 -1.535 -2.897 1.00 0.00 C ATOM 765 O GLY A 54 2.943 -1.390 -1.930 1.00 0.00 O ATOM 0 H GLY A 54 1.891 0.096 -3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.101 -0.858 -4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.568 0.269 -3.624 1.00 0.00 H new ATOM 769 N PHE A 55 4.377 -2.627 -3.104 1.00 0.00 N ATOM 770 CA PHE A 55 4.358 -3.762 -2.199 1.00 0.00 C ATOM 771 C PHE A 55 4.907 -3.400 -0.823 1.00 0.00 C ATOM 772 O PHE A 55 5.654 -2.434 -0.666 1.00 0.00 O ATOM 773 CB PHE A 55 5.202 -4.893 -2.789 1.00 0.00 C ATOM 774 CG PHE A 55 4.505 -5.734 -3.824 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.126 -5.704 -3.966 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.235 -6.594 -4.627 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.496 -6.511 -4.898 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.611 -7.405 -5.555 1.00 0.00 C ATOM 779 CZ PHE A 55 3.240 -7.362 -5.688 1.00 0.00 C ATOM 0 H PHE A 55 4.986 -2.755 -3.912 1.00 0.00 H new ATOM 0 HA PHE A 55 3.321 -4.076 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.098 -4.462 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.531 -5.542 -1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.538 -5.045 -3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.310 -6.631 -4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.422 -6.474 -5.006 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.195 -8.070 -6.174 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.748 -7.995 -6.411 1.00 0.00 H new ATOM 789 N CYS A 56 4.552 -4.212 0.162 1.00 0.00 N ATOM 790 CA CYS A 56 5.022 -4.025 1.525 1.00 0.00 C ATOM 791 C CYS A 56 6.509 -4.395 1.556 1.00 0.00 C ATOM 792 O CYS A 56 6.944 -5.141 0.687 1.00 0.00 O ATOM 793 CB CYS A 56 4.200 -4.922 2.468 1.00 0.00 C ATOM 794 SG CYS A 56 4.053 -4.327 4.193 1.00 0.00 S ATOM 0 H CYS A 56 3.934 -5.014 0.039 1.00 0.00 H new ATOM 0 HA CYS A 56 4.900 -2.993 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.198 -5.033 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.651 -5.914 2.482 1.00 0.00 H new