USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 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 45 GLN : amide:sc= 0 X(o=0,f=0.26) USER MOD Set 1.2: A 49 MET CE :methyl -150:sc= 0 (180deg=-0.421) USER MOD Set 2.1: A 32 TYR OH : rot -129:sc= -0.295 USER MOD Set 2.2: A 41 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.534!) USER MOD Single : A 1 ILE N :NH3+ 168:sc=-0.00979 (180deg=-0.174) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 50:sc= -0.566 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 11:sc= 1.23 USER MOD Single : A 21 TYR OH : rot 180:sc= -2.52 USER MOD Single : A 23 ASN : amide:sc= 0.185 K(o=0.19,f=-3.8!) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.601 USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= 0.839 (180deg=0.403) USER MOD Single : A 38 ASN : amide:sc= -2.27! C(o=-2.3!,f=-14!) USER MOD Single : A 40 ASN : amide:sc= -1.56 K(o=-1.6,f=-6.8!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.650 13.598 1.206 1.00 0.00 N ATOM 2 CA ILE A 1 9.462 12.415 0.820 1.00 0.00 C ATOM 3 C ILE A 1 9.626 11.454 1.994 1.00 0.00 C ATOM 4 O ILE A 1 10.737 11.207 2.461 1.00 0.00 O ATOM 5 CB ILE A 1 10.854 12.840 0.306 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.627 11.625 -0.218 1.00 0.00 C ATOM 7 CG2 ILE A 1 11.637 13.548 1.403 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.867 10.823 -1.252 1.00 0.00 C ATOM 0 H1 ILE A 1 8.722 14.325 0.466 1.00 0.00 H new ATOM 0 H2 ILE A 1 7.656 13.315 1.318 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.004 13.983 2.105 1.00 0.00 H new ATOM 0 HA ILE A 1 8.928 11.906 0.017 1.00 0.00 H new ATOM 0 HB ILE A 1 10.718 13.539 -0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 1 12.568 11.963 -0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 1 11.878 10.976 0.621 1.00 0.00 H new ATOM 0 HG21 ILE A 1 12.615 13.840 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 1 11.093 14.436 1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.764 12.875 2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.475 9.979 -1.577 1.00 0.00 H new ATOM 0 HD12 ILE A 1 9.939 10.454 -0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.639 11.457 -2.109 1.00 0.00 H new ATOM 22 N ASP A 2 8.510 10.914 2.470 1.00 0.00 N ATOM 23 CA ASP A 2 8.539 9.982 3.589 1.00 0.00 C ATOM 24 C ASP A 2 8.186 8.560 3.132 1.00 0.00 C ATOM 25 O ASP A 2 8.868 7.994 2.276 1.00 0.00 O ATOM 26 CB ASP A 2 7.589 10.462 4.691 1.00 0.00 C ATOM 27 CG ASP A 2 7.955 11.839 5.208 1.00 0.00 C ATOM 28 OD1 ASP A 2 7.567 12.837 4.566 1.00 0.00 O ATOM 29 OD2 ASP A 2 8.630 11.919 6.256 1.00 0.00 O ATOM 0 H ASP A 2 7.579 11.105 2.100 1.00 0.00 H new ATOM 0 HA ASP A 2 9.551 9.951 3.992 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.569 10.480 4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.605 9.750 5.517 1.00 0.00 H new ATOM 34 N THR A 3 7.128 7.983 3.701 1.00 0.00 N ATOM 35 CA THR A 3 6.704 6.634 3.347 1.00 0.00 C ATOM 36 C THR A 3 5.687 6.647 2.210 1.00 0.00 C ATOM 37 O THR A 3 5.649 5.734 1.386 1.00 0.00 O ATOM 38 CB THR A 3 6.106 5.937 4.568 1.00 0.00 C ATOM 39 OG1 THR A 3 7.030 5.927 5.643 1.00 0.00 O ATOM 40 CG2 THR A 3 5.698 4.505 4.300 1.00 0.00 C ATOM 0 H THR A 3 6.549 8.432 4.411 1.00 0.00 H new ATOM 0 HA THR A 3 7.583 6.087 3.007 1.00 0.00 H new ATOM 0 HB THR A 3 5.214 6.511 4.819 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.628 5.478 6.416 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.281 4.069 5.208 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.948 4.482 3.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.570 3.930 3.989 1.00 0.00 H new ATOM 48 N CYS A 4 4.853 7.678 2.187 1.00 0.00 N ATOM 49 CA CYS A 4 3.817 7.802 1.168 1.00 0.00 C ATOM 50 C CYS A 4 4.406 7.941 -0.237 1.00 0.00 C ATOM 51 O CYS A 4 3.690 7.806 -1.228 1.00 0.00 O ATOM 52 CB CYS A 4 2.917 9.001 1.479 1.00 0.00 C ATOM 53 SG CYS A 4 1.462 8.593 2.498 1.00 0.00 S ATOM 0 H CYS A 4 4.873 8.442 2.863 1.00 0.00 H new ATOM 0 HA CYS A 4 3.227 6.885 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.506 9.760 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.579 9.441 0.541 1.00 0.00 H new ATOM 58 N ARG A 5 5.703 8.219 -0.327 1.00 0.00 N ATOM 59 CA ARG A 5 6.346 8.378 -1.628 1.00 0.00 C ATOM 60 C ARG A 5 7.028 7.087 -2.077 1.00 0.00 C ATOM 61 O ARG A 5 7.118 6.810 -3.273 1.00 0.00 O ATOM 62 CB ARG A 5 7.365 9.521 -1.592 1.00 0.00 C ATOM 63 CG ARG A 5 6.914 10.742 -0.799 1.00 0.00 C ATOM 64 CD ARG A 5 5.465 11.109 -1.077 1.00 0.00 C ATOM 65 NE ARG A 5 5.029 12.245 -0.266 1.00 0.00 N ATOM 66 CZ ARG A 5 4.963 13.501 -0.710 1.00 0.00 C ATOM 67 NH1 ARG A 5 5.316 13.799 -1.955 1.00 0.00 N ATOM 68 NH2 ARG A 5 4.549 14.464 0.102 1.00 0.00 N ATOM 0 H ARG A 5 6.323 8.338 0.474 1.00 0.00 H new ATOM 0 HA ARG A 5 5.566 8.620 -2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.296 9.148 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.585 9.828 -2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.039 10.547 0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.554 11.589 -1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.347 11.350 -2.134 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.826 10.250 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 5 4.758 12.065 0.701 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.642 13.064 -2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.261 14.763 -2.284 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.283 14.243 1.061 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.497 15.426 -0.233 1.00 0.00 H new ATOM 82 N LEU A 6 7.511 6.301 -1.119 1.00 0.00 N ATOM 83 CA LEU A 6 8.185 5.045 -1.437 1.00 0.00 C ATOM 84 C LEU A 6 7.170 3.931 -1.700 1.00 0.00 C ATOM 85 O LEU A 6 6.410 3.553 -0.808 1.00 0.00 O ATOM 86 CB LEU A 6 9.135 4.641 -0.304 1.00 0.00 C ATOM 87 CG LEU A 6 8.460 4.117 0.965 1.00 0.00 C ATOM 88 CD1 LEU A 6 8.290 2.607 0.898 1.00 0.00 C ATOM 89 CD2 LEU A 6 9.268 4.507 2.194 1.00 0.00 C ATOM 0 H LEU A 6 7.449 6.509 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 6 8.769 5.197 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.813 3.873 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.746 5.504 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 6 7.471 4.570 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.808 2.254 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.673 2.348 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.267 2.135 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.775 4.127 3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.269 4.081 2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.340 5.593 2.253 1.00 0.00 H new ATOM 101 N PRO A 7 7.139 3.388 -2.933 1.00 0.00 N ATOM 102 CA PRO A 7 6.208 2.314 -3.299 1.00 0.00 C ATOM 103 C PRO A 7 6.436 1.045 -2.484 1.00 0.00 C ATOM 104 O PRO A 7 7.530 0.818 -1.965 1.00 0.00 O ATOM 105 CB PRO A 7 6.511 2.054 -4.782 1.00 0.00 C ATOM 106 CG PRO A 7 7.240 3.266 -5.252 1.00 0.00 C ATOM 107 CD PRO A 7 7.999 3.775 -4.063 1.00 0.00 C ATOM 0 HA PRO A 7 5.173 2.598 -3.107 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.117 1.157 -4.908 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.593 1.902 -5.350 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.916 3.022 -6.072 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.546 4.020 -5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.988 3.323 -3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.145 4.854 -4.109 1.00 0.00 H new ATOM 115 N SER A 8 5.398 0.220 -2.377 1.00 0.00 N ATOM 116 CA SER A 8 5.484 -1.029 -1.626 1.00 0.00 C ATOM 117 C SER A 8 5.442 -2.232 -2.564 1.00 0.00 C ATOM 118 O SER A 8 4.684 -2.251 -3.533 1.00 0.00 O ATOM 119 CB SER A 8 4.342 -1.115 -0.609 1.00 0.00 C ATOM 120 OG SER A 8 4.845 -1.263 0.708 1.00 0.00 O ATOM 0 H SER A 8 4.487 0.394 -2.801 1.00 0.00 H new ATOM 0 HA SER A 8 6.435 -1.042 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.728 -0.216 -0.669 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.696 -1.959 -0.852 1.00 0.00 H new ATOM 0 HG SER A 8 5.530 -0.583 0.875 1.00 0.00 H new ATOM 126 N ASP A 9 6.262 -3.237 -2.268 1.00 0.00 N ATOM 127 CA ASP A 9 6.316 -4.445 -3.085 1.00 0.00 C ATOM 128 C ASP A 9 5.515 -5.574 -2.442 1.00 0.00 C ATOM 129 O ASP A 9 5.525 -5.739 -1.223 1.00 0.00 O ATOM 130 CB ASP A 9 7.769 -4.884 -3.289 1.00 0.00 C ATOM 131 CG ASP A 9 8.305 -4.490 -4.652 1.00 0.00 C ATOM 132 OD1 ASP A 9 7.946 -3.396 -5.137 1.00 0.00 O ATOM 133 OD2 ASP A 9 9.082 -5.275 -5.233 1.00 0.00 O ATOM 0 H ASP A 9 6.897 -3.239 -1.470 1.00 0.00 H new ATOM 0 HA ASP A 9 5.873 -4.218 -4.055 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.393 -4.439 -2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.839 -5.966 -3.173 1.00 0.00 H new ATOM 138 N ARG A 10 4.814 -6.343 -3.271 1.00 0.00 N ATOM 139 CA ARG A 10 3.998 -7.450 -2.786 1.00 0.00 C ATOM 140 C ARG A 10 4.787 -8.758 -2.724 1.00 0.00 C ATOM 141 O ARG A 10 4.247 -9.791 -2.334 1.00 0.00 O ATOM 142 CB ARG A 10 2.781 -7.640 -3.690 1.00 0.00 C ATOM 143 CG ARG A 10 3.136 -7.881 -5.150 1.00 0.00 C ATOM 144 CD ARG A 10 2.287 -7.030 -6.081 1.00 0.00 C ATOM 145 NE ARG A 10 1.148 -7.774 -6.615 1.00 0.00 N ATOM 146 CZ ARG A 10 0.643 -7.591 -7.836 1.00 0.00 C ATOM 147 NH1 ARG A 10 1.152 -6.670 -8.646 1.00 0.00 N ATOM 148 NH2 ARG A 10 -0.380 -8.329 -8.245 1.00 0.00 N ATOM 0 H ARG A 10 4.795 -6.219 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 10 3.679 -7.197 -1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.195 -8.483 -3.324 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.146 -6.757 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.190 -7.656 -5.311 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.995 -8.935 -5.390 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.927 -6.153 -5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.903 -6.669 -6.905 1.00 0.00 H new ATOM 0 HE ARG A 10 0.712 -8.476 -6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.936 -6.095 -8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.759 -6.537 -9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.779 -9.035 -7.626 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.768 -8.191 -9.178 1.00 0.00 H new ATOM 162 N GLY A 11 6.061 -8.711 -3.111 1.00 0.00 N ATOM 163 CA GLY A 11 6.890 -9.905 -3.095 1.00 0.00 C ATOM 164 C GLY A 11 6.203 -11.111 -3.715 1.00 0.00 C ATOM 165 O GLY A 11 5.081 -11.010 -4.213 1.00 0.00 O ATOM 0 H GLY A 11 6.533 -7.867 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.817 -9.705 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.163 -10.138 -2.066 1.00 0.00 H new ATOM 169 N ARG A 12 6.876 -12.255 -3.684 1.00 0.00 N ATOM 170 CA ARG A 12 6.320 -13.484 -4.243 1.00 0.00 C ATOM 171 C ARG A 12 5.979 -14.489 -3.143 1.00 0.00 C ATOM 172 O ARG A 12 5.261 -15.459 -3.384 1.00 0.00 O ATOM 173 CB ARG A 12 7.298 -14.114 -5.239 1.00 0.00 C ATOM 174 CG ARG A 12 8.752 -14.047 -4.800 1.00 0.00 C ATOM 175 CD ARG A 12 9.681 -14.595 -5.873 1.00 0.00 C ATOM 176 NE ARG A 12 10.122 -15.953 -5.570 1.00 0.00 N ATOM 177 CZ ARG A 12 11.087 -16.242 -4.700 1.00 0.00 C ATOM 178 NH1 ARG A 12 11.717 -15.271 -4.052 1.00 0.00 N ATOM 179 NH2 ARG A 12 11.424 -17.506 -4.478 1.00 0.00 N ATOM 0 H ARG A 12 7.806 -12.359 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 12 5.400 -13.222 -4.765 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.023 -15.157 -5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.196 -13.612 -6.201 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.019 -13.014 -4.578 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.882 -14.615 -3.879 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.169 -14.586 -6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.550 -13.944 -5.968 1.00 0.00 H new ATOM 0 HE ARG A 12 9.664 -16.726 -6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.463 -14.298 -4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.456 -15.498 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.944 -18.257 -4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.164 -17.727 -3.811 1.00 0.00 H new ATOM 193 N CYS A 13 6.509 -14.253 -1.940 1.00 0.00 N ATOM 194 CA CYS A 13 6.279 -15.139 -0.796 1.00 0.00 C ATOM 195 C CYS A 13 4.853 -15.709 -0.784 1.00 0.00 C ATOM 196 O CYS A 13 4.598 -16.758 -1.377 1.00 0.00 O ATOM 197 CB CYS A 13 6.586 -14.406 0.519 1.00 0.00 C ATOM 198 SG CYS A 13 6.061 -12.659 0.564 1.00 0.00 S ATOM 0 H CYS A 13 7.104 -13.451 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 13 6.959 -15.985 -0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.100 -14.938 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.659 -14.453 0.702 1.00 0.00 H new ATOM 203 N LYS A 14 3.927 -15.028 -0.112 1.00 0.00 N ATOM 204 CA LYS A 14 2.546 -15.489 -0.040 1.00 0.00 C ATOM 205 C LYS A 14 1.618 -14.576 -0.838 1.00 0.00 C ATOM 206 O LYS A 14 0.547 -14.197 -0.365 1.00 0.00 O ATOM 207 CB LYS A 14 2.092 -15.561 1.422 1.00 0.00 C ATOM 208 CG LYS A 14 1.566 -16.929 1.829 1.00 0.00 C ATOM 209 CD LYS A 14 2.584 -17.694 2.661 1.00 0.00 C ATOM 210 CE LYS A 14 2.630 -19.162 2.271 1.00 0.00 C ATOM 211 NZ LYS A 14 3.949 -19.779 2.584 1.00 0.00 N ATOM 0 H LYS A 14 4.109 -14.158 0.388 1.00 0.00 H new ATOM 0 HA LYS A 14 2.496 -16.485 -0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.930 -15.296 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.313 -14.817 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.644 -16.811 2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.318 -17.504 0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.571 -17.250 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.333 -17.605 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.843 -19.702 2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.427 -19.261 1.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.939 -20.780 2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.698 -19.280 2.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.132 -19.708 3.605 1.00 0.00 H new ATOM 225 N ALA A 15 2.033 -14.224 -2.053 1.00 0.00 N ATOM 226 CA ALA A 15 1.230 -13.355 -2.907 1.00 0.00 C ATOM 227 C ALA A 15 -0.160 -13.942 -3.132 1.00 0.00 C ATOM 228 O ALA A 15 -0.355 -14.780 -4.014 1.00 0.00 O ATOM 229 CB ALA A 15 1.928 -13.125 -4.237 1.00 0.00 C ATOM 0 H ALA A 15 2.916 -14.526 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 15 1.116 -12.396 -2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.315 -12.475 -4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.896 -12.655 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.074 -14.080 -4.741 1.00 0.00 H new ATOM 235 N SER A 16 -1.123 -13.498 -2.331 1.00 0.00 N ATOM 236 CA SER A 16 -2.494 -13.983 -2.444 1.00 0.00 C ATOM 237 C SER A 16 -3.451 -13.157 -1.586 1.00 0.00 C ATOM 238 O SER A 16 -4.474 -13.663 -1.125 1.00 0.00 O ATOM 239 CB SER A 16 -2.567 -15.455 -2.034 1.00 0.00 C ATOM 240 OG SER A 16 -2.092 -16.297 -3.070 1.00 0.00 O ATOM 0 H SER A 16 -0.980 -12.804 -1.597 1.00 0.00 H new ATOM 0 HA SER A 16 -2.799 -13.881 -3.485 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.976 -15.614 -1.132 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.597 -15.717 -1.791 1.00 0.00 H new ATOM 0 HG SER A 16 -1.658 -15.753 -3.760 1.00 0.00 H new ATOM 246 N PHE A 17 -3.118 -11.888 -1.375 1.00 0.00 N ATOM 247 CA PHE A 17 -3.956 -11.000 -0.575 1.00 0.00 C ATOM 248 C PHE A 17 -3.938 -9.587 -1.146 1.00 0.00 C ATOM 249 O PHE A 17 -2.914 -8.910 -1.112 1.00 0.00 O ATOM 250 CB PHE A 17 -3.479 -10.984 0.878 1.00 0.00 C ATOM 251 CG PHE A 17 -3.980 -12.146 1.686 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.450 -13.413 1.503 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.982 -11.970 2.626 1.00 0.00 C ATOM 254 CE1 PHE A 17 -3.911 -14.484 2.244 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.447 -13.038 3.370 1.00 0.00 C ATOM 256 CZ PHE A 17 -4.910 -14.296 3.178 1.00 0.00 C ATOM 0 H PHE A 17 -2.274 -11.451 -1.746 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.979 -11.375 -0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.389 -10.983 0.894 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.805 -10.057 1.349 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.668 -13.565 0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.404 -10.988 2.779 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.490 -15.467 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.229 -12.889 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.271 -15.132 3.758 1.00 0.00 H new ATOM 266 N GLU A 18 -5.074 -9.150 -1.677 1.00 0.00 N ATOM 267 CA GLU A 18 -5.178 -7.820 -2.268 1.00 0.00 C ATOM 268 C GLU A 18 -5.100 -6.728 -1.205 1.00 0.00 C ATOM 269 O GLU A 18 -5.778 -6.791 -0.180 1.00 0.00 O ATOM 270 CB GLU A 18 -6.487 -7.690 -3.050 1.00 0.00 C ATOM 271 CG GLU A 18 -7.710 -8.144 -2.269 1.00 0.00 C ATOM 272 CD GLU A 18 -8.945 -7.325 -2.591 1.00 0.00 C ATOM 273 OE1 GLU A 18 -9.130 -6.970 -3.773 1.00 0.00 O ATOM 274 OE2 GLU A 18 -9.726 -7.038 -1.659 1.00 0.00 O ATOM 0 H GLU A 18 -5.935 -9.696 -1.711 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.335 -7.692 -2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.621 -6.650 -3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.413 -8.276 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.907 -9.193 -2.488 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.501 -8.075 -1.201 1.00 0.00 H new ATOM 281 N ARG A 19 -4.265 -5.726 -1.466 1.00 0.00 N ATOM 282 CA ARG A 19 -4.087 -4.610 -0.543 1.00 0.00 C ATOM 283 C ARG A 19 -3.930 -3.296 -1.305 1.00 0.00 C ATOM 284 O ARG A 19 -3.875 -3.284 -2.536 1.00 0.00 O ATOM 285 CB ARG A 19 -2.866 -4.848 0.347 1.00 0.00 C ATOM 286 CG ARG A 19 -3.085 -5.918 1.407 1.00 0.00 C ATOM 287 CD ARG A 19 -2.578 -5.469 2.769 1.00 0.00 C ATOM 288 NE ARG A 19 -3.179 -6.237 3.858 1.00 0.00 N ATOM 289 CZ ARG A 19 -2.815 -7.475 4.181 1.00 0.00 C ATOM 290 NH1 ARG A 19 -1.860 -8.095 3.500 1.00 0.00 N ATOM 291 NH2 ARG A 19 -3.411 -8.099 5.189 1.00 0.00 N ATOM 0 H ARG A 19 -3.699 -5.665 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.976 -4.542 0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.021 -5.136 -0.279 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.596 -3.913 0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.147 -6.153 1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.573 -6.834 1.111 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.494 -5.576 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.799 -4.411 2.907 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.921 -5.798 4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.399 -7.622 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.587 -9.044 3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.148 -7.629 5.715 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.133 -9.048 5.437 1.00 0.00 H new ATOM 305 N TRP A 20 -3.864 -2.192 -0.567 1.00 0.00 N ATOM 306 CA TRP A 20 -3.719 -0.871 -1.171 1.00 0.00 C ATOM 307 C TRP A 20 -2.375 -0.243 -0.814 1.00 0.00 C ATOM 308 O TRP A 20 -1.818 -0.504 0.251 1.00 0.00 O ATOM 309 CB TRP A 20 -4.849 0.049 -0.711 1.00 0.00 C ATOM 310 CG TRP A 20 -6.194 -0.360 -1.223 1.00 0.00 C ATOM 311 CD1 TRP A 20 -7.021 -1.307 -0.693 1.00 0.00 C ATOM 312 CD2 TRP A 20 -6.869 0.167 -2.369 1.00 0.00 C ATOM 313 NE1 TRP A 20 -8.170 -1.399 -1.437 1.00 0.00 N ATOM 314 CE2 TRP A 20 -8.101 -0.505 -2.472 1.00 0.00 C ATOM 315 CE3 TRP A 20 -6.551 1.143 -3.317 1.00 0.00 C ATOM 316 CZ2 TRP A 20 -9.014 -0.232 -3.485 1.00 0.00 C ATOM 317 CZ3 TRP A 20 -7.459 1.413 -4.323 1.00 0.00 C ATOM 318 CH2 TRP A 20 -8.678 0.729 -4.399 1.00 0.00 C ATOM 0 H TRP A 20 -3.909 -2.186 0.452 1.00 0.00 H new ATOM 0 HA TRP A 20 -3.767 -0.995 -2.253 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -4.873 0.066 0.379 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -4.637 1.066 -1.041 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -6.803 -1.898 0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.949 -2.030 -1.250 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -5.613 1.676 -3.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.954 -0.760 -3.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.224 2.164 -5.063 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.368 0.965 -5.196 1.00 0.00 H new ATOM 329 N TYR A 21 -1.866 0.589 -1.714 1.00 0.00 N ATOM 330 CA TYR A 21 -0.588 1.266 -1.505 1.00 0.00 C ATOM 331 C TYR A 21 -0.698 2.726 -1.926 1.00 0.00 C ATOM 332 O TYR A 21 -1.573 3.087 -2.713 1.00 0.00 O ATOM 333 CB TYR A 21 0.526 0.575 -2.301 1.00 0.00 C ATOM 334 CG TYR A 21 0.042 0.004 -3.609 1.00 0.00 C ATOM 335 CD1 TYR A 21 -0.885 -1.023 -3.624 1.00 0.00 C ATOM 336 CD2 TYR A 21 0.484 0.509 -4.824 1.00 0.00 C ATOM 337 CE1 TYR A 21 -1.368 -1.528 -4.805 1.00 0.00 C ATOM 338 CE2 TYR A 21 0.012 -0.002 -6.018 1.00 0.00 C ATOM 339 CZ TYR A 21 -0.919 -1.019 -6.002 1.00 0.00 C ATOM 340 OH TYR A 21 -1.423 -1.509 -7.186 1.00 0.00 O ATOM 0 H TYR A 21 -2.319 0.813 -2.600 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.339 1.216 -0.445 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.325 1.291 -2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.955 -0.225 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.235 -1.435 -2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.206 1.312 -4.836 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.099 -2.323 -4.795 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.370 0.393 -6.957 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.002 -1.043 -7.938 1.00 0.00 H new ATOM 350 N PHE A 22 0.184 3.563 -1.398 1.00 0.00 N ATOM 351 CA PHE A 22 0.166 4.982 -1.725 1.00 0.00 C ATOM 352 C PHE A 22 1.059 5.285 -2.924 1.00 0.00 C ATOM 353 O PHE A 22 2.271 5.445 -2.782 1.00 0.00 O ATOM 354 CB PHE A 22 0.614 5.811 -0.521 1.00 0.00 C ATOM 355 CG PHE A 22 -0.121 7.112 -0.392 1.00 0.00 C ATOM 356 CD1 PHE A 22 -1.476 7.131 -0.103 1.00 0.00 C ATOM 357 CD2 PHE A 22 0.540 8.315 -0.564 1.00 0.00 C ATOM 358 CE1 PHE A 22 -2.157 8.326 0.014 1.00 0.00 C ATOM 359 CE2 PHE A 22 -0.134 9.515 -0.449 1.00 0.00 C ATOM 360 CZ PHE A 22 -1.484 9.520 -0.160 1.00 0.00 C ATOM 0 H PHE A 22 0.917 3.286 -0.745 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.858 5.250 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.468 5.227 0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.682 6.011 -0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.006 6.200 0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.596 8.316 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.213 8.328 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.394 10.447 -0.585 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.014 10.457 -0.070 1.00 0.00 H new ATOM 370 N ASN A 23 0.451 5.372 -4.104 1.00 0.00 N ATOM 371 CA ASN A 23 1.198 5.666 -5.320 1.00 0.00 C ATOM 372 C ASN A 23 1.588 7.140 -5.362 1.00 0.00 C ATOM 373 O ASN A 23 1.136 7.935 -4.540 1.00 0.00 O ATOM 374 CB ASN A 23 0.379 5.301 -6.559 1.00 0.00 C ATOM 375 CG ASN A 23 1.231 4.692 -7.655 1.00 0.00 C ATOM 376 OD1 ASN A 23 2.446 4.889 -7.695 1.00 0.00 O ATOM 377 ND2 ASN A 23 0.596 3.945 -8.551 1.00 0.00 N ATOM 0 H ASN A 23 -0.551 5.244 -4.242 1.00 0.00 H new ATOM 0 HA ASN A 23 2.106 5.063 -5.316 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.405 4.598 -6.279 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.115 6.194 -6.941 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.117 3.507 -9.311 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.412 3.809 -8.479 1.00 0.00 H new ATOM 384 N GLY A 24 2.437 7.493 -6.318 1.00 0.00 N ATOM 385 CA GLY A 24 2.887 8.867 -6.441 1.00 0.00 C ATOM 386 C GLY A 24 1.777 9.840 -6.803 1.00 0.00 C ATOM 387 O GLY A 24 1.978 11.053 -6.746 1.00 0.00 O ATOM 0 H GLY A 24 2.823 6.852 -7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.339 9.178 -5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.666 8.919 -7.201 1.00 0.00 H new ATOM 391 N ARG A 25 0.611 9.325 -7.187 1.00 0.00 N ATOM 392 CA ARG A 25 -0.500 10.195 -7.566 1.00 0.00 C ATOM 393 C ARG A 25 -1.853 9.684 -7.060 1.00 0.00 C ATOM 394 O ARG A 25 -2.881 10.314 -7.310 1.00 0.00 O ATOM 395 CB ARG A 25 -0.546 10.353 -9.087 1.00 0.00 C ATOM 396 CG ARG A 25 -0.543 9.031 -9.840 1.00 0.00 C ATOM 397 CD ARG A 25 0.870 8.514 -10.059 1.00 0.00 C ATOM 398 NE ARG A 25 1.752 9.542 -10.610 1.00 0.00 N ATOM 399 CZ ARG A 25 3.080 9.479 -10.566 1.00 0.00 C ATOM 400 NH1 ARG A 25 3.686 8.441 -9.999 1.00 0.00 N ATOM 401 NH2 ARG A 25 3.809 10.456 -11.090 1.00 0.00 N ATOM 0 H ARG A 25 0.412 8.326 -7.244 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.321 11.161 -7.093 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.441 10.913 -9.358 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.311 10.946 -9.408 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.119 8.293 -9.282 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.037 9.159 -10.803 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.276 8.158 -9.112 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.842 7.660 -10.736 1.00 0.00 H new ATOM 0 HE ARG A 25 1.324 10.355 -11.054 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.132 7.686 -9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.705 8.399 -9.969 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.351 11.256 -11.527 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.827 10.407 -11.056 1.00 0.00 H new ATOM 415 N THR A 26 -1.865 8.551 -6.357 1.00 0.00 N ATOM 416 CA THR A 26 -3.118 7.996 -5.842 1.00 0.00 C ATOM 417 C THR A 26 -2.900 6.637 -5.188 1.00 0.00 C ATOM 418 O THR A 26 -1.799 6.091 -5.215 1.00 0.00 O ATOM 419 CB THR A 26 -4.145 7.866 -6.972 1.00 0.00 C ATOM 420 OG1 THR A 26 -5.243 7.067 -6.568 1.00 0.00 O ATOM 421 CG2 THR A 26 -3.574 7.254 -8.232 1.00 0.00 C ATOM 0 H THR A 26 -1.033 8.005 -6.133 1.00 0.00 H new ATOM 0 HA THR A 26 -3.496 8.682 -5.084 1.00 0.00 H new ATOM 0 HB THR A 26 -4.460 8.886 -7.191 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.887 6.999 -7.304 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.353 7.191 -8.991 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.758 7.875 -8.601 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.199 6.254 -8.013 1.00 0.00 H new ATOM 429 N CYS A 27 -3.962 6.096 -4.601 1.00 0.00 N ATOM 430 CA CYS A 27 -3.897 4.798 -3.940 1.00 0.00 C ATOM 431 C CYS A 27 -4.223 3.677 -4.926 1.00 0.00 C ATOM 432 O CYS A 27 -5.367 3.521 -5.353 1.00 0.00 O ATOM 433 CB CYS A 27 -4.864 4.756 -2.754 1.00 0.00 C ATOM 434 SG CYS A 27 -4.303 3.707 -1.373 1.00 0.00 S ATOM 0 H CYS A 27 -4.881 6.538 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.882 4.651 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.016 5.771 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.832 4.394 -3.101 1.00 0.00 H new ATOM 439 N ALA A 28 -3.203 2.907 -5.285 1.00 0.00 N ATOM 440 CA ALA A 28 -3.356 1.802 -6.225 1.00 0.00 C ATOM 441 C ALA A 28 -3.700 0.500 -5.500 1.00 0.00 C ATOM 442 O ALA A 28 -3.785 0.469 -4.272 1.00 0.00 O ATOM 443 CB ALA A 28 -2.107 1.655 -7.077 1.00 0.00 C ATOM 0 H ALA A 28 -2.252 3.029 -4.936 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.191 2.029 -6.888 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.237 0.826 -7.773 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.937 2.575 -7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.249 1.458 -6.434 1.00 0.00 H new ATOM 449 N LYS A 29 -3.924 -0.567 -6.265 1.00 0.00 N ATOM 450 CA LYS A 29 -4.289 -1.862 -5.695 1.00 0.00 C ATOM 451 C LYS A 29 -3.557 -3.012 -6.386 1.00 0.00 C ATOM 452 O LYS A 29 -3.316 -2.977 -7.593 1.00 0.00 O ATOM 453 CB LYS A 29 -5.800 -2.073 -5.796 1.00 0.00 C ATOM 454 CG LYS A 29 -6.387 -2.840 -4.623 1.00 0.00 C ATOM 455 CD LYS A 29 -7.496 -3.779 -5.068 1.00 0.00 C ATOM 456 CE LYS A 29 -8.686 -3.724 -4.124 1.00 0.00 C ATOM 457 NZ LYS A 29 -9.892 -4.368 -4.711 1.00 0.00 N ATOM 0 H LYS A 29 -3.859 -0.560 -7.283 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.990 -1.857 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.290 -1.102 -5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.023 -2.610 -6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.600 -3.412 -4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.778 -2.137 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.817 -3.513 -6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.114 -4.799 -5.114 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.429 -4.220 -3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.910 -2.685 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.747 -3.942 -4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.894 -4.226 -5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.878 -5.387 -4.502 1.00 0.00 H new ATOM 471 N PHE A 30 -3.200 -4.024 -5.599 1.00 0.00 N ATOM 472 CA PHE A 30 -2.483 -5.189 -6.107 1.00 0.00 C ATOM 473 C PHE A 30 -2.555 -6.345 -5.114 1.00 0.00 C ATOM 474 O PHE A 30 -3.099 -6.197 -4.019 1.00 0.00 O ATOM 475 CB PHE A 30 -1.019 -4.832 -6.406 1.00 0.00 C ATOM 476 CG PHE A 30 -0.226 -4.321 -5.223 1.00 0.00 C ATOM 477 CD1 PHE A 30 -0.771 -4.264 -3.946 1.00 0.00 C ATOM 478 CD2 PHE A 30 1.084 -3.898 -5.401 1.00 0.00 C ATOM 479 CE1 PHE A 30 -0.028 -3.797 -2.878 1.00 0.00 C ATOM 480 CE2 PHE A 30 1.830 -3.432 -4.335 1.00 0.00 C ATOM 481 CZ PHE A 30 1.274 -3.381 -3.073 1.00 0.00 C ATOM 0 H PHE A 30 -3.398 -4.059 -4.599 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.961 -5.504 -7.035 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.520 -5.716 -6.803 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.999 -4.075 -7.190 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.788 -4.589 -3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.526 -3.934 -6.386 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.466 -3.758 -1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.848 -3.108 -4.490 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.856 -3.016 -2.240 1.00 0.00 H new ATOM 491 N ILE A 31 -2.005 -7.495 -5.489 1.00 0.00 N ATOM 492 CA ILE A 31 -2.015 -8.650 -4.603 1.00 0.00 C ATOM 493 C ILE A 31 -0.778 -8.642 -3.718 1.00 0.00 C ATOM 494 O ILE A 31 0.326 -8.930 -4.175 1.00 0.00 O ATOM 495 CB ILE A 31 -2.077 -9.977 -5.388 1.00 0.00 C ATOM 496 CG1 ILE A 31 -3.343 -10.027 -6.244 1.00 0.00 C ATOM 497 CG2 ILE A 31 -2.029 -11.167 -4.438 1.00 0.00 C ATOM 498 CD1 ILE A 31 -3.058 -10.073 -7.726 1.00 0.00 C ATOM 0 H ILE A 31 -1.552 -7.650 -6.390 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.912 -8.580 -3.987 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.209 -10.030 -6.045 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.927 -10.904 -5.966 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.956 -9.153 -6.026 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.074 -12.093 -5.012 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.101 -11.139 -3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.877 -11.122 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.998 -10.107 -8.276 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.499 -9.183 -8.017 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.470 -10.962 -7.956 1.00 0.00 H new ATOM 510 N TYR A 32 -0.976 -8.298 -2.452 1.00 0.00 N ATOM 511 CA TYR A 32 0.115 -8.231 -1.493 1.00 0.00 C ATOM 512 C TYR A 32 0.325 -9.571 -0.802 1.00 0.00 C ATOM 513 O TYR A 32 -0.593 -10.122 -0.192 1.00 0.00 O ATOM 514 CB TYR A 32 -0.169 -7.148 -0.452 1.00 0.00 C ATOM 515 CG TYR A 32 1.049 -6.738 0.344 1.00 0.00 C ATOM 516 CD1 TYR A 32 2.024 -5.920 -0.212 1.00 0.00 C ATOM 517 CD2 TYR A 32 1.223 -7.168 1.654 1.00 0.00 C ATOM 518 CE1 TYR A 32 3.138 -5.542 0.513 1.00 0.00 C ATOM 519 CE2 TYR A 32 2.333 -6.794 2.386 1.00 0.00 C ATOM 520 CZ TYR A 32 3.287 -5.981 1.812 1.00 0.00 C ATOM 521 OH TYR A 32 4.394 -5.606 2.537 1.00 0.00 O ATOM 0 H TYR A 32 -1.889 -8.060 -2.065 1.00 0.00 H new ATOM 0 HA TYR A 32 1.027 -7.982 -2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.576 -6.271 -0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.936 -7.507 0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.910 -5.573 -1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.478 -7.805 2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.888 -4.907 0.065 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.453 -7.137 3.403 1.00 0.00 H new ATOM 0 HH TYR A 32 4.813 -6.401 2.929 1.00 0.00 H new ATOM 531 N GLY A 33 1.543 -10.087 -0.902 1.00 0.00 N ATOM 532 CA GLY A 33 1.870 -11.356 -0.281 1.00 0.00 C ATOM 533 C GLY A 33 2.374 -11.183 1.138 1.00 0.00 C ATOM 534 O GLY A 33 2.127 -12.027 2.000 1.00 0.00 O ATOM 0 H GLY A 33 2.314 -9.647 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.987 -11.995 -0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.629 -11.865 -0.875 1.00 0.00 H new ATOM 538 N GLY A 34 3.077 -10.081 1.381 1.00 0.00 N ATOM 539 CA GLY A 34 3.601 -9.814 2.707 1.00 0.00 C ATOM 540 C GLY A 34 5.036 -9.325 2.685 1.00 0.00 C ATOM 541 O GLY A 34 5.466 -8.604 3.586 1.00 0.00 O ATOM 0 H GLY A 34 3.293 -9.369 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.975 -9.068 3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.541 -10.723 3.306 1.00 0.00 H new ATOM 545 N CYS A 35 5.783 -9.716 1.656 1.00 0.00 N ATOM 546 CA CYS A 35 7.179 -9.308 1.531 1.00 0.00 C ATOM 547 C CYS A 35 7.375 -8.332 0.370 1.00 0.00 C ATOM 548 O CYS A 35 6.786 -8.487 -0.703 1.00 0.00 O ATOM 549 CB CYS A 35 8.091 -10.534 1.372 1.00 0.00 C ATOM 550 SG CYS A 35 7.692 -11.613 -0.045 1.00 0.00 S ATOM 0 H CYS A 35 5.447 -10.312 0.900 1.00 0.00 H new ATOM 0 HA CYS A 35 7.456 -8.789 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 35 9.121 -10.191 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.041 -11.126 2.286 1.00 0.00 H new ATOM 555 N GLY A 36 8.209 -7.320 0.598 1.00 0.00 N ATOM 556 CA GLY A 36 8.473 -6.327 -0.424 1.00 0.00 C ATOM 557 C GLY A 36 8.070 -4.930 0.006 1.00 0.00 C ATOM 558 O GLY A 36 8.707 -3.947 -0.376 1.00 0.00 O ATOM 0 H GLY A 36 8.707 -7.172 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.535 -6.336 -0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.934 -6.594 -1.333 1.00 0.00 H new ATOM 562 N GLY A 37 7.009 -4.840 0.804 1.00 0.00 N ATOM 563 CA GLY A 37 6.541 -3.550 1.272 1.00 0.00 C ATOM 564 C GLY A 37 7.224 -3.112 2.553 1.00 0.00 C ATOM 565 O GLY A 37 8.296 -3.611 2.895 1.00 0.00 O ATOM 0 H GLY A 37 6.466 -5.638 1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.714 -2.802 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.464 -3.596 1.436 1.00 0.00 H new ATOM 569 N ASN A 38 6.600 -2.177 3.262 1.00 0.00 N ATOM 570 CA ASN A 38 7.152 -1.668 4.512 1.00 0.00 C ATOM 571 C ASN A 38 6.132 -0.791 5.236 1.00 0.00 C ATOM 572 O ASN A 38 5.503 -1.220 6.203 1.00 0.00 O ATOM 573 CB ASN A 38 8.439 -0.876 4.252 1.00 0.00 C ATOM 574 CG ASN A 38 8.431 -0.172 2.907 1.00 0.00 C ATOM 575 OD1 ASN A 38 7.429 0.424 2.512 1.00 0.00 O ATOM 576 ND2 ASN A 38 9.550 -0.242 2.196 1.00 0.00 N ATOM 0 H ASN A 38 5.711 -1.756 2.992 1.00 0.00 H new ATOM 0 HA ASN A 38 7.390 -2.521 5.148 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.573 -0.138 5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 38 9.293 -1.552 4.299 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.603 0.209 1.283 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.357 -0.747 2.563 1.00 0.00 H new ATOM 583 N GLY A 39 5.972 0.439 4.757 1.00 0.00 N ATOM 584 CA GLY A 39 5.027 1.360 5.362 1.00 0.00 C ATOM 585 C GLY A 39 4.087 1.986 4.347 1.00 0.00 C ATOM 586 O GLY A 39 3.194 2.751 4.711 1.00 0.00 O ATOM 0 H GLY A 39 6.482 0.815 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.442 0.832 6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.574 2.148 5.879 1.00 0.00 H new ATOM 590 N ASN A 40 4.286 1.662 3.071 1.00 0.00 N ATOM 591 CA ASN A 40 3.448 2.197 2.002 1.00 0.00 C ATOM 592 C ASN A 40 2.243 1.290 1.750 1.00 0.00 C ATOM 593 O ASN A 40 1.232 1.726 1.201 1.00 0.00 O ATOM 594 CB ASN A 40 4.272 2.348 0.720 1.00 0.00 C ATOM 595 CG ASN A 40 3.448 2.839 -0.453 1.00 0.00 C ATOM 596 OD1 ASN A 40 2.990 2.049 -1.279 1.00 0.00 O ATOM 597 ND2 ASN A 40 3.257 4.150 -0.535 1.00 0.00 N ATOM 0 H ASN A 40 5.021 1.031 2.753 1.00 0.00 H new ATOM 0 HA ASN A 40 3.080 3.176 2.309 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.091 3.045 0.900 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.720 1.387 0.466 1.00 0.00 H new ATOM 0 HD21 ASN A 40 2.712 4.539 -1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.655 4.769 0.172 1.00 0.00 H new ATOM 604 N LYS A 41 2.359 0.029 2.158 1.00 0.00 N ATOM 605 CA LYS A 41 1.280 -0.936 1.977 1.00 0.00 C ATOM 606 C LYS A 41 0.172 -0.714 3.001 1.00 0.00 C ATOM 607 O LYS A 41 0.423 -0.243 4.110 1.00 0.00 O ATOM 608 CB LYS A 41 1.818 -2.363 2.095 1.00 0.00 C ATOM 609 CG LYS A 41 2.692 -2.586 3.319 1.00 0.00 C ATOM 610 CD LYS A 41 2.231 -3.790 4.126 1.00 0.00 C ATOM 611 CE LYS A 41 3.335 -4.307 5.035 1.00 0.00 C ATOM 612 NZ LYS A 41 3.102 -5.721 5.443 1.00 0.00 N ATOM 0 H LYS A 41 3.189 -0.348 2.616 1.00 0.00 H new ATOM 0 HA LYS A 41 0.863 -0.792 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.978 -3.057 2.127 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.393 -2.600 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.726 -2.731 3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.671 -1.696 3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.363 -3.517 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.914 -4.583 3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.294 -4.230 4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.398 -3.678 5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.424 -5.857 6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.087 -5.938 5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.633 -6.356 4.813 1.00 0.00 H new ATOM 626 N PHE A 42 -1.054 -1.059 2.622 1.00 0.00 N ATOM 627 CA PHE A 42 -2.205 -0.902 3.506 1.00 0.00 C ATOM 628 C PHE A 42 -3.312 -1.887 3.130 1.00 0.00 C ATOM 629 O PHE A 42 -3.497 -2.200 1.956 1.00 0.00 O ATOM 630 CB PHE A 42 -2.735 0.532 3.438 1.00 0.00 C ATOM 631 CG PHE A 42 -1.712 1.567 3.809 1.00 0.00 C ATOM 632 CD1 PHE A 42 -1.249 1.669 5.110 1.00 0.00 C ATOM 633 CD2 PHE A 42 -1.212 2.439 2.853 1.00 0.00 C ATOM 634 CE1 PHE A 42 -0.307 2.619 5.454 1.00 0.00 C ATOM 635 CE2 PHE A 42 -0.270 3.392 3.191 1.00 0.00 C ATOM 636 CZ PHE A 42 0.184 3.482 4.493 1.00 0.00 C ATOM 0 H PHE A 42 -1.277 -1.450 1.707 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.884 -1.113 4.526 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -3.092 0.731 2.428 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.593 0.626 4.104 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.629 0.997 5.865 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.563 2.372 1.834 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.045 2.687 6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.111 4.066 2.438 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.921 4.225 4.759 1.00 0.00 H new ATOM 646 N PRO A 43 -4.061 -2.396 4.124 1.00 0.00 N ATOM 647 CA PRO A 43 -5.147 -3.355 3.882 1.00 0.00 C ATOM 648 C PRO A 43 -6.252 -2.783 2.999 1.00 0.00 C ATOM 649 O PRO A 43 -6.698 -3.430 2.051 1.00 0.00 O ATOM 650 CB PRO A 43 -5.692 -3.654 5.284 1.00 0.00 C ATOM 651 CG PRO A 43 -4.612 -3.235 6.222 1.00 0.00 C ATOM 652 CD PRO A 43 -3.909 -2.089 5.556 1.00 0.00 C ATOM 0 HA PRO A 43 -4.787 -4.237 3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.613 -3.104 5.474 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.924 -4.713 5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.026 -2.933 7.184 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.922 -4.057 6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.363 -1.132 5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.860 -2.034 5.848 1.00 0.00 H new ATOM 660 N THR A 44 -6.699 -1.573 3.320 1.00 0.00 N ATOM 661 CA THR A 44 -7.759 -0.923 2.559 1.00 0.00 C ATOM 662 C THR A 44 -7.342 0.475 2.115 1.00 0.00 C ATOM 663 O THR A 44 -6.403 1.058 2.658 1.00 0.00 O ATOM 664 CB THR A 44 -9.037 -0.844 3.394 1.00 0.00 C ATOM 665 OG1 THR A 44 -8.729 -0.747 4.774 1.00 0.00 O ATOM 666 CG2 THR A 44 -9.948 -2.038 3.210 1.00 0.00 C ATOM 0 H THR A 44 -6.343 -1.023 4.102 1.00 0.00 H new ATOM 0 HA THR A 44 -7.948 -1.522 1.668 1.00 0.00 H new ATOM 0 HB THR A 44 -9.557 0.047 3.041 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.560 -0.696 5.292 1.00 0.00 H new ATOM 0 HG21 THR A 44 -10.836 -1.917 3.831 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.244 -2.112 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.421 -2.946 3.503 1.00 0.00 H new ATOM 674 N GLN A 45 -8.049 1.007 1.123 1.00 0.00 N ATOM 675 CA GLN A 45 -7.759 2.337 0.602 1.00 0.00 C ATOM 676 C GLN A 45 -8.112 3.410 1.626 1.00 0.00 C ATOM 677 O GLN A 45 -7.485 4.468 1.672 1.00 0.00 O ATOM 678 CB GLN A 45 -8.534 2.577 -0.693 1.00 0.00 C ATOM 679 CG GLN A 45 -7.957 3.692 -1.548 1.00 0.00 C ATOM 680 CD GLN A 45 -9.017 4.411 -2.359 1.00 0.00 C ATOM 681 OE1 GLN A 45 -9.693 3.809 -3.193 1.00 0.00 O ATOM 682 NE2 GLN A 45 -9.168 5.708 -2.117 1.00 0.00 N ATOM 0 H GLN A 45 -8.828 0.536 0.663 1.00 0.00 H new ATOM 0 HA GLN A 45 -6.690 2.396 0.395 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -8.549 1.655 -1.274 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.569 2.816 -0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.446 4.410 -0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.208 3.277 -2.222 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.586 6.167 -1.417 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.866 6.245 -2.632 1.00 0.00 H new ATOM 691 N GLU A 46 -9.119 3.130 2.444 1.00 0.00 N ATOM 692 CA GLU A 46 -9.556 4.073 3.468 1.00 0.00 C ATOM 693 C GLU A 46 -8.456 4.311 4.500 1.00 0.00 C ATOM 694 O GLU A 46 -8.504 5.283 5.253 1.00 0.00 O ATOM 695 CB GLU A 46 -10.819 3.556 4.160 1.00 0.00 C ATOM 696 CG GLU A 46 -11.844 4.642 4.442 1.00 0.00 C ATOM 697 CD GLU A 46 -13.089 4.105 5.122 1.00 0.00 C ATOM 698 OE1 GLU A 46 -13.415 2.918 4.908 1.00 0.00 O ATOM 699 OE2 GLU A 46 -13.737 4.871 5.866 1.00 0.00 O ATOM 0 H GLU A 46 -9.649 2.259 2.419 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.779 5.022 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -11.277 2.788 3.536 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.540 3.079 5.099 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.392 5.408 5.072 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -12.125 5.124 3.505 1.00 0.00 H new ATOM 706 N ALA A 47 -7.469 3.421 4.535 1.00 0.00 N ATOM 707 CA ALA A 47 -6.366 3.541 5.479 1.00 0.00 C ATOM 708 C ALA A 47 -5.217 4.356 4.893 1.00 0.00 C ATOM 709 O ALA A 47 -4.541 5.095 5.608 1.00 0.00 O ATOM 710 CB ALA A 47 -5.878 2.162 5.897 1.00 0.00 C ATOM 0 H ALA A 47 -7.412 2.609 3.920 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.734 4.069 6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.054 2.266 6.602 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.694 1.615 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.536 1.615 5.018 1.00 0.00 H new ATOM 716 N CYS A 48 -4.995 4.212 3.589 1.00 0.00 N ATOM 717 CA CYS A 48 -3.919 4.933 2.914 1.00 0.00 C ATOM 718 C CYS A 48 -4.241 6.423 2.790 1.00 0.00 C ATOM 719 O CYS A 48 -3.342 7.265 2.802 1.00 0.00 O ATOM 720 CB CYS A 48 -3.656 4.329 1.528 1.00 0.00 C ATOM 721 SG CYS A 48 -4.937 4.699 0.283 1.00 0.00 S ATOM 0 H CYS A 48 -5.544 3.605 2.980 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.019 4.832 3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.696 4.695 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.567 3.247 1.628 1.00 0.00 H new ATOM 726 N MET A 49 -5.525 6.741 2.667 1.00 0.00 N ATOM 727 CA MET A 49 -5.958 8.129 2.532 1.00 0.00 C ATOM 728 C MET A 49 -6.215 8.766 3.896 1.00 0.00 C ATOM 729 O MET A 49 -5.995 9.963 4.083 1.00 0.00 O ATOM 730 CB MET A 49 -7.223 8.209 1.674 1.00 0.00 C ATOM 731 CG MET A 49 -6.942 8.406 0.194 1.00 0.00 C ATOM 732 SD MET A 49 -8.212 9.384 -0.631 1.00 0.00 S ATOM 733 CE MET A 49 -9.696 8.535 -0.097 1.00 0.00 C ATOM 0 H MET A 49 -6.283 6.059 2.658 1.00 0.00 H new ATOM 0 HA MET A 49 -5.156 8.682 2.044 1.00 0.00 H new ATOM 0 HB2 MET A 49 -7.801 7.294 1.807 1.00 0.00 H new ATOM 0 HB3 MET A 49 -7.842 9.032 2.030 1.00 0.00 H new ATOM 0 HG2 MET A 49 -5.976 8.897 0.074 1.00 0.00 H new ATOM 0 HG3 MET A 49 -6.867 7.432 -0.290 1.00 0.00 H new ATOM 0 HE1 MET A 49 -10.464 8.628 -0.865 1.00 0.00 H new ATOM 0 HE2 MET A 49 -9.473 7.481 0.068 1.00 0.00 H new ATOM 0 HE3 MET A 49 -10.055 8.979 0.831 1.00 0.00 H new ATOM 743 N LYS A 50 -6.684 7.963 4.845 1.00 0.00 N ATOM 744 CA LYS A 50 -6.975 8.456 6.188 1.00 0.00 C ATOM 745 C LYS A 50 -5.693 8.774 6.959 1.00 0.00 C ATOM 746 O LYS A 50 -5.727 9.474 7.970 1.00 0.00 O ATOM 747 CB LYS A 50 -7.808 7.427 6.959 1.00 0.00 C ATOM 748 CG LYS A 50 -8.286 7.917 8.316 1.00 0.00 C ATOM 749 CD LYS A 50 -8.587 6.760 9.254 1.00 0.00 C ATOM 750 CE LYS A 50 -7.313 6.170 9.839 1.00 0.00 C ATOM 751 NZ LYS A 50 -7.601 5.103 10.837 1.00 0.00 N ATOM 0 H LYS A 50 -6.871 6.969 4.710 1.00 0.00 H new ATOM 0 HA LYS A 50 -7.544 9.380 6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.674 7.150 6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.214 6.523 7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.525 8.558 8.761 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.181 8.526 8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.234 7.104 10.061 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.133 5.986 8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.701 5.760 9.036 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.730 6.961 10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.706 4.727 11.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.163 5.500 11.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.135 4.336 10.381 1.00 0.00 H new ATOM 765 N ARG A 51 -4.565 8.255 6.483 1.00 0.00 N ATOM 766 CA ARG A 51 -3.286 8.487 7.146 1.00 0.00 C ATOM 767 C ARG A 51 -2.442 9.516 6.397 1.00 0.00 C ATOM 768 O ARG A 51 -1.652 10.239 7.004 1.00 0.00 O ATOM 769 CB ARG A 51 -2.513 7.174 7.271 1.00 0.00 C ATOM 770 CG ARG A 51 -1.636 7.100 8.509 1.00 0.00 C ATOM 771 CD ARG A 51 -0.846 5.803 8.555 1.00 0.00 C ATOM 772 NE ARG A 51 0.195 5.761 7.531 1.00 0.00 N ATOM 773 CZ ARG A 51 1.243 4.941 7.572 1.00 0.00 C ATOM 774 NH1 ARG A 51 1.390 4.088 8.579 1.00 0.00 N ATOM 775 NH2 ARG A 51 2.146 4.973 6.602 1.00 0.00 N ATOM 0 H ARG A 51 -4.510 7.675 5.646 1.00 0.00 H new ATOM 0 HA ARG A 51 -3.495 8.883 8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.221 6.345 7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.890 7.043 6.386 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.949 7.946 8.521 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.257 7.181 9.401 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.391 5.690 9.539 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.524 4.960 8.418 1.00 0.00 H new ATOM 0 HE ARG A 51 0.114 6.397 6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.698 4.058 9.327 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.195 3.463 8.604 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.037 5.625 5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.949 4.345 6.632 1.00 0.00 H new ATOM 789 N CYS A 52 -2.601 9.573 5.078 1.00 0.00 N ATOM 790 CA CYS A 52 -1.836 10.512 4.262 1.00 0.00 C ATOM 791 C CYS A 52 -2.690 11.702 3.826 1.00 0.00 C ATOM 792 O CYS A 52 -2.208 12.832 3.767 1.00 0.00 O ATOM 793 CB CYS A 52 -1.270 9.801 3.032 1.00 0.00 C ATOM 794 SG CYS A 52 0.413 10.330 2.574 1.00 0.00 S ATOM 0 H CYS A 52 -3.248 8.984 4.553 1.00 0.00 H new ATOM 0 HA CYS A 52 -1.016 10.891 4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.264 8.727 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.936 9.974 2.187 1.00 0.00 H new ATOM 799 N ALA A 53 -3.957 11.443 3.519 1.00 0.00 N ATOM 800 CA ALA A 53 -4.868 12.496 3.085 1.00 0.00 C ATOM 801 C ALA A 53 -5.494 13.211 4.277 1.00 0.00 C ATOM 802 O ALA A 53 -5.828 14.393 4.198 1.00 0.00 O ATOM 803 CB ALA A 53 -5.951 11.921 2.184 1.00 0.00 C ATOM 0 H ALA A 53 -4.376 10.514 3.563 1.00 0.00 H new ATOM 0 HA ALA A 53 -4.291 13.228 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -6.623 12.719 1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.491 11.466 1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.516 11.166 2.730 1.00 0.00 H new ATOM 809 N LYS A 54 -5.652 12.489 5.380 1.00 0.00 N ATOM 810 CA LYS A 54 -6.241 13.059 6.587 1.00 0.00 C ATOM 811 C LYS A 54 -5.178 13.750 7.436 1.00 0.00 C ATOM 812 O LYS A 54 -5.252 14.954 7.682 1.00 0.00 O ATOM 813 CB LYS A 54 -6.940 11.969 7.403 1.00 0.00 C ATOM 814 CG LYS A 54 -8.409 12.257 7.670 1.00 0.00 C ATOM 815 CD LYS A 54 -8.592 13.542 8.465 1.00 0.00 C ATOM 816 CE LYS A 54 -9.226 13.275 9.821 1.00 0.00 C ATOM 817 NZ LYS A 54 -10.705 13.444 9.785 1.00 0.00 N ATOM 0 H LYS A 54 -5.381 11.509 5.464 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.978 13.804 6.287 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -6.855 11.020 6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.422 11.851 8.355 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.943 12.335 6.723 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.850 11.424 8.217 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.625 14.026 8.604 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.217 14.234 7.900 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.984 12.262 10.142 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -8.801 13.954 10.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.099 13.253 10.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.936 14.418 9.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.114 12.779 9.098 1.00 0.00 H new ATOM 831 N ALA A 55 -4.191 12.981 7.882 1.00 0.00 N ATOM 832 CA ALA A 55 -3.114 13.520 8.703 1.00 0.00 C ATOM 833 C ALA A 55 -1.950 13.995 7.840 1.00 0.00 C ATOM 834 O ALA A 55 -1.116 14.774 8.349 1.00 0.00 O ATOM 835 CB ALA A 55 -2.640 12.477 9.703 1.00 0.00 C ATOM 836 OXT ALA A 55 -1.881 13.584 6.663 1.00 0.00 O ATOM 0 H ALA A 55 -4.115 11.982 7.689 1.00 0.00 H new ATOM 0 HA ALA A 55 -3.503 14.380 9.248 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -1.836 12.893 10.309 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.469 12.189 10.349 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.275 11.600 9.169 1.00 0.00 H new TER 842 ALA A 55