USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 938 HIS HE2 : A 938 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 942 HIS HE2 : A 942 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 909 SER OG : rot -6:sc= 1.05 USER MOD Single : A 910 SER OG : rot 27:sc= 0.389 USER MOD Single : A 912 SER OG : rot 180:sc= 0 USER MOD Single : A 913 SER OG : rot 180:sc= 0 USER MOD Single : A 915 THR OG1 : rot 180:sc= 0 USER MOD Single : A 918 LYS NZ :NH3+ -118:sc= -0.076 (180deg=-0.961) USER MOD Single : A 920 CYS SG : rot 180:sc= 0 USER MOD Single : A 921 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.057) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 930 CYS SG : rot 180:sc= 0 USER MOD Single : A 932 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 937 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 939 GLN : amide:sc= -0.129 K(o=-0.13,f=-2!) USER MOD Single : A 941 THR OG1 : rot 180:sc= 0 USER MOD Single : A 946 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 947 HIS : no HD1:sc= -0.0185 X(o=-0.018,f=0) USER MOD Single : A 948 SER OG : rot -91:sc= 0.038 USER MOD Single : A 951 SER OG : rot 180:sc= 0 USER MOD Single : A 952 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 908 0.818 26.399 -6.032 1.00 0.00 N ATOM 2 CA GLY A 908 0.489 24.996 -5.855 1.00 0.00 C ATOM 3 C GLY A 908 1.704 24.097 -5.969 1.00 0.00 C ATOM 4 O GLY A 908 2.108 23.724 -7.070 1.00 0.00 O ATOM 0 HA2 GLY A 908 0.027 24.855 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 908 -0.248 24.702 -6.602 1.00 0.00 H new ATOM 8 N SER A 909 2.290 23.749 -4.827 1.00 0.00 N ATOM 9 CA SER A 909 3.470 22.893 -4.803 1.00 0.00 C ATOM 10 C SER A 909 3.661 22.269 -3.424 1.00 0.00 C ATOM 11 O SER A 909 3.989 22.960 -2.459 1.00 0.00 O ATOM 12 CB SER A 909 4.715 23.693 -5.191 1.00 0.00 C ATOM 13 OG SER A 909 4.676 24.067 -6.557 1.00 0.00 O ATOM 0 H SER A 909 1.966 24.047 -3.907 1.00 0.00 H new ATOM 0 HA SER A 909 3.322 22.092 -5.527 1.00 0.00 H new ATOM 0 HB2 SER A 909 4.786 24.585 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 909 5.608 23.098 -4.999 1.00 0.00 H new ATOM 0 HG SER A 909 3.905 23.644 -6.990 1.00 0.00 H new ATOM 19 N SER A 910 3.453 20.959 -3.340 1.00 0.00 N ATOM 20 CA SER A 910 3.598 20.242 -2.078 1.00 0.00 C ATOM 21 C SER A 910 3.954 18.779 -2.323 1.00 0.00 C ATOM 22 O SER A 910 3.642 18.220 -3.374 1.00 0.00 O ATOM 23 CB SER A 910 2.307 20.335 -1.263 1.00 0.00 C ATOM 24 OG SER A 910 2.264 21.535 -0.510 1.00 0.00 O ATOM 0 H SER A 910 3.184 20.373 -4.130 1.00 0.00 H new ATOM 0 HA SER A 910 4.408 20.706 -1.516 1.00 0.00 H new ATOM 0 HB2 SER A 910 1.447 20.291 -1.932 1.00 0.00 H new ATOM 0 HB3 SER A 910 2.234 19.479 -0.593 1.00 0.00 H new ATOM 0 HG SER A 910 2.807 22.219 -0.954 1.00 0.00 H new ATOM 30 N GLY A 911 4.610 18.164 -1.344 1.00 0.00 N ATOM 31 CA GLY A 911 4.998 16.771 -1.471 1.00 0.00 C ATOM 32 C GLY A 911 5.813 16.509 -2.722 1.00 0.00 C ATOM 33 O GLY A 911 5.433 15.690 -3.558 1.00 0.00 O ATOM 0 H GLY A 911 4.880 18.605 -0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 911 5.577 16.477 -0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 911 4.104 16.148 -1.486 1.00 0.00 H new ATOM 37 N SER A 912 6.937 17.207 -2.852 1.00 0.00 N ATOM 38 CA SER A 912 7.805 17.050 -4.013 1.00 0.00 C ATOM 39 C SER A 912 9.223 16.685 -3.585 1.00 0.00 C ATOM 40 O SER A 912 9.853 17.402 -2.808 1.00 0.00 O ATOM 41 CB SER A 912 7.825 18.337 -4.839 1.00 0.00 C ATOM 42 OG SER A 912 6.524 18.676 -5.287 1.00 0.00 O ATOM 0 H SER A 912 7.268 17.887 -2.167 1.00 0.00 H new ATOM 0 HA SER A 912 7.409 16.240 -4.625 1.00 0.00 H new ATOM 0 HB2 SER A 912 8.230 19.152 -4.239 1.00 0.00 H new ATOM 0 HB3 SER A 912 8.487 18.213 -5.696 1.00 0.00 H new ATOM 0 HG SER A 912 6.564 19.503 -5.811 1.00 0.00 H new ATOM 48 N SER A 913 9.719 15.563 -4.099 1.00 0.00 N ATOM 49 CA SER A 913 11.061 15.099 -3.768 1.00 0.00 C ATOM 50 C SER A 913 11.479 13.949 -4.679 1.00 0.00 C ATOM 51 O SER A 913 10.669 13.419 -5.439 1.00 0.00 O ATOM 52 CB SER A 913 11.124 14.655 -2.305 1.00 0.00 C ATOM 53 OG SER A 913 10.711 13.306 -2.164 1.00 0.00 O ATOM 0 H SER A 913 9.211 14.959 -4.746 1.00 0.00 H new ATOM 0 HA SER A 913 11.752 15.928 -3.919 1.00 0.00 H new ATOM 0 HB2 SER A 913 12.141 14.768 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 913 10.487 15.299 -1.698 1.00 0.00 H new ATOM 0 HG SER A 913 10.762 13.045 -1.221 1.00 0.00 H new ATOM 59 N GLY A 914 12.750 13.568 -4.596 1.00 0.00 N ATOM 60 CA GLY A 914 13.254 12.483 -5.418 1.00 0.00 C ATOM 61 C GLY A 914 14.279 11.635 -4.693 1.00 0.00 C ATOM 62 O GLY A 914 15.260 11.188 -5.289 1.00 0.00 O ATOM 0 H GLY A 914 13.439 13.991 -3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 914 12.422 11.853 -5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 914 13.702 12.894 -6.323 1.00 0.00 H new ATOM 66 N THR A 915 14.055 11.412 -3.402 1.00 0.00 N ATOM 67 CA THR A 915 14.968 10.614 -2.594 1.00 0.00 C ATOM 68 C THR A 915 14.350 9.268 -2.232 1.00 0.00 C ATOM 69 O THR A 915 15.000 8.229 -2.335 1.00 0.00 O ATOM 70 CB THR A 915 15.361 11.350 -1.299 1.00 0.00 C ATOM 71 OG1 THR A 915 14.187 11.807 -0.619 1.00 0.00 O ATOM 72 CG2 THR A 915 16.270 12.532 -1.602 1.00 0.00 C ATOM 0 H THR A 915 13.248 11.773 -2.893 1.00 0.00 H new ATOM 0 HA THR A 915 15.862 10.450 -3.196 1.00 0.00 H new ATOM 0 HB THR A 915 15.901 10.651 -0.660 1.00 0.00 H new ATOM 0 HG1 THR A 915 14.446 12.272 0.204 1.00 0.00 H new ATOM 0 HG21 THR A 915 16.534 13.036 -0.672 1.00 0.00 H new ATOM 0 HG22 THR A 915 17.177 12.177 -2.093 1.00 0.00 H new ATOM 0 HG23 THR A 915 15.752 13.231 -2.259 1.00 0.00 H new ATOM 80 N GLY A 916 13.090 9.295 -1.810 1.00 0.00 N ATOM 81 CA GLY A 916 12.405 8.070 -1.440 1.00 0.00 C ATOM 82 C GLY A 916 11.780 7.373 -2.632 1.00 0.00 C ATOM 83 O GLY A 916 10.559 7.370 -2.787 1.00 0.00 O ATOM 0 H GLY A 916 12.531 10.143 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 916 13.111 7.394 -0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 916 11.630 8.298 -0.708 1.00 0.00 H new ATOM 87 N GLU A 917 12.619 6.784 -3.478 1.00 0.00 N ATOM 88 CA GLU A 917 12.140 6.083 -4.664 1.00 0.00 C ATOM 89 C GLU A 917 11.664 4.677 -4.311 1.00 0.00 C ATOM 90 O GLU A 917 12.198 3.685 -4.807 1.00 0.00 O ATOM 91 CB GLU A 917 13.245 6.009 -5.720 1.00 0.00 C ATOM 92 CG GLU A 917 13.400 7.285 -6.530 1.00 0.00 C ATOM 93 CD GLU A 917 12.209 7.555 -7.428 1.00 0.00 C ATOM 94 OE1 GLU A 917 11.457 6.602 -7.720 1.00 0.00 O ATOM 95 OE2 GLU A 917 12.029 8.720 -7.839 1.00 0.00 O ATOM 0 H GLU A 917 13.633 6.778 -3.365 1.00 0.00 H new ATOM 0 HA GLU A 917 11.296 6.642 -5.069 1.00 0.00 H new ATOM 0 HB2 GLU A 917 14.191 5.784 -5.228 1.00 0.00 H new ATOM 0 HB3 GLU A 917 13.033 5.182 -6.398 1.00 0.00 H new ATOM 0 HG2 GLU A 917 13.537 8.127 -5.852 1.00 0.00 H new ATOM 0 HG3 GLU A 917 14.301 7.217 -7.139 1.00 0.00 H new ATOM 102 N LYS A 918 10.656 4.600 -3.448 1.00 0.00 N ATOM 103 CA LYS A 918 10.105 3.317 -3.027 1.00 0.00 C ATOM 104 C LYS A 918 9.383 2.629 -4.181 1.00 0.00 C ATOM 105 O LYS A 918 8.952 3.266 -5.143 1.00 0.00 O ATOM 106 CB LYS A 918 9.143 3.513 -1.853 1.00 0.00 C ATOM 107 CG LYS A 918 9.843 3.745 -0.525 1.00 0.00 C ATOM 108 CD LYS A 918 10.587 2.504 -0.063 1.00 0.00 C ATOM 109 CE LYS A 918 11.279 2.734 1.272 1.00 0.00 C ATOM 110 NZ LYS A 918 10.426 2.315 2.419 1.00 0.00 N ATOM 0 H LYS A 918 10.204 5.411 -3.026 1.00 0.00 H new ATOM 0 HA LYS A 918 10.932 2.681 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 918 8.493 4.362 -2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 918 8.503 2.635 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 918 10.543 4.575 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 918 9.110 4.032 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 918 9.889 1.672 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 918 11.326 2.221 -0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 918 12.217 2.179 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 918 11.531 3.790 1.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 918 10.220 3.140 3.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 918 9.535 1.915 2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 918 10.927 1.597 2.980 1.00 0.00 H new ATOM 124 N PRO A 919 9.246 1.299 -4.086 1.00 0.00 N ATOM 125 CA PRO A 919 8.575 0.496 -5.112 1.00 0.00 C ATOM 126 C PRO A 919 7.071 0.747 -5.152 1.00 0.00 C ATOM 127 O PRO A 919 6.496 0.965 -6.219 1.00 0.00 O ATOM 128 CB PRO A 919 8.866 -0.944 -4.684 1.00 0.00 C ATOM 129 CG PRO A 919 9.095 -0.863 -3.214 1.00 0.00 C ATOM 130 CD PRO A 919 9.736 0.475 -2.968 1.00 0.00 C ATOM 0 HA PRO A 919 8.930 0.736 -6.114 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.030 -1.603 -4.919 1.00 0.00 H new ATOM 0 HB3 PRO A 919 9.740 -1.341 -5.200 1.00 0.00 H new ATOM 0 HG2 PRO A 919 8.156 -0.952 -2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 919 9.740 -1.673 -2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 919 9.442 0.890 -2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 919 10.824 0.405 -2.967 1.00 0.00 H new ATOM 138 N CYS A 920 6.440 0.714 -3.984 1.00 0.00 N ATOM 139 CA CYS A 920 5.002 0.937 -3.885 1.00 0.00 C ATOM 140 C CYS A 920 4.678 1.906 -2.752 1.00 0.00 C ATOM 141 O CYS A 920 4.985 1.643 -1.589 1.00 0.00 O ATOM 142 CB CYS A 920 4.273 -0.389 -3.663 1.00 0.00 C ATOM 143 SG CYS A 920 3.489 -1.058 -5.148 1.00 0.00 S ATOM 0 H CYS A 920 6.901 0.535 -3.092 1.00 0.00 H new ATOM 0 HA CYS A 920 4.662 1.377 -4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 920 4.983 -1.121 -3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 920 3.512 -0.249 -2.895 1.00 0.00 H new ATOM 0 HG CYS A 920 2.901 -2.181 -4.860 1.00 0.00 H new ATOM 149 N LYS A 921 4.058 3.028 -3.099 1.00 0.00 N ATOM 150 CA LYS A 921 3.692 4.038 -2.113 1.00 0.00 C ATOM 151 C LYS A 921 2.180 4.088 -1.920 1.00 0.00 C ATOM 152 O LYS A 921 1.455 4.624 -2.759 1.00 0.00 O ATOM 153 CB LYS A 921 4.208 5.412 -2.544 1.00 0.00 C ATOM 154 CG LYS A 921 3.919 6.514 -1.539 1.00 0.00 C ATOM 155 CD LYS A 921 5.010 6.607 -0.485 1.00 0.00 C ATOM 156 CE LYS A 921 6.262 7.273 -1.036 1.00 0.00 C ATOM 157 NZ LYS A 921 6.085 8.744 -1.192 1.00 0.00 N ATOM 0 H LYS A 921 3.798 3.261 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 921 4.152 3.766 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.284 5.352 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 921 3.757 5.677 -3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.832 7.468 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 921 2.960 6.325 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.643 7.172 0.371 1.00 0.00 H new ATOM 0 HD3 LYS A 921 5.256 5.608 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 921 7.101 7.077 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 921 6.513 6.833 -2.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 7.003 9.183 -1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 5.421 8.933 -1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 5.707 9.144 -0.309 1.00 0.00 H new ATOM 171 N CYS A 922 1.710 3.528 -0.810 1.00 0.00 N ATOM 172 CA CYS A 922 0.285 3.510 -0.507 1.00 0.00 C ATOM 173 C CYS A 922 -0.289 4.924 -0.502 1.00 0.00 C ATOM 174 O CYS A 922 0.161 5.787 0.253 1.00 0.00 O ATOM 175 CB CYS A 922 0.039 2.844 0.848 1.00 0.00 C ATOM 176 SG CYS A 922 -1.705 2.423 1.164 1.00 0.00 S ATOM 0 H CYS A 922 2.296 3.081 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.218 2.935 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.638 1.935 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.390 3.509 1.637 1.00 0.00 H new ATOM 181 N THR A 923 -1.286 5.156 -1.351 1.00 0.00 N ATOM 182 CA THR A 923 -1.920 6.464 -1.446 1.00 0.00 C ATOM 183 C THR A 923 -3.051 6.602 -0.432 1.00 0.00 C ATOM 184 O THR A 923 -3.398 7.709 -0.023 1.00 0.00 O ATOM 185 CB THR A 923 -2.479 6.716 -2.859 1.00 0.00 C ATOM 186 OG1 THR A 923 -3.095 8.008 -2.919 1.00 0.00 O ATOM 187 CG2 THR A 923 -3.493 5.647 -3.239 1.00 0.00 C ATOM 0 H THR A 923 -1.671 4.454 -1.983 1.00 0.00 H new ATOM 0 HA THR A 923 -1.150 7.205 -1.230 1.00 0.00 H new ATOM 0 HB THR A 923 -1.650 6.676 -3.566 1.00 0.00 H new ATOM 0 HG1 THR A 923 -3.446 8.161 -3.821 1.00 0.00 H new ATOM 0 HG21 THR A 923 -3.874 5.846 -4.241 1.00 0.00 H new ATOM 0 HG22 THR A 923 -3.014 4.668 -3.221 1.00 0.00 H new ATOM 0 HG23 THR A 923 -4.319 5.660 -2.528 1.00 0.00 H new ATOM 195 N GLU A 924 -3.621 5.470 -0.032 1.00 0.00 N ATOM 196 CA GLU A 924 -4.713 5.466 0.934 1.00 0.00 C ATOM 197 C GLU A 924 -4.339 6.261 2.182 1.00 0.00 C ATOM 198 O GLU A 924 -5.169 6.969 2.753 1.00 0.00 O ATOM 199 CB GLU A 924 -5.077 4.030 1.321 1.00 0.00 C ATOM 200 CG GLU A 924 -5.539 3.183 0.147 1.00 0.00 C ATOM 201 CD GLU A 924 -6.495 2.082 0.564 1.00 0.00 C ATOM 202 OE1 GLU A 924 -6.750 1.946 1.779 1.00 0.00 O ATOM 203 OE2 GLU A 924 -6.988 1.356 -0.325 1.00 0.00 O ATOM 0 H GLU A 924 -3.345 4.545 -0.361 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.577 5.939 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -4.210 3.556 1.782 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -5.865 4.054 2.074 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.026 3.823 -0.589 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -4.671 2.740 -0.341 1.00 0.00 H new ATOM 210 N CYS A 925 -3.084 6.137 2.600 1.00 0.00 N ATOM 211 CA CYS A 925 -2.598 6.842 3.780 1.00 0.00 C ATOM 212 C CYS A 925 -1.370 7.684 3.444 1.00 0.00 C ATOM 213 O CYS A 925 -1.223 8.806 3.926 1.00 0.00 O ATOM 214 CB CYS A 925 -2.258 5.846 4.891 1.00 0.00 C ATOM 215 SG CYS A 925 -1.177 4.480 4.359 1.00 0.00 S ATOM 0 H CYS A 925 -2.385 5.555 2.139 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.389 7.507 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.774 6.381 5.708 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.184 5.429 5.287 1.00 0.00 H new ATOM 220 N GLY A 926 -0.491 7.133 2.612 1.00 0.00 N ATOM 221 CA GLY A 926 0.711 7.847 2.225 1.00 0.00 C ATOM 222 C GLY A 926 1.962 7.253 2.842 1.00 0.00 C ATOM 223 O GLY A 926 2.944 7.959 3.074 1.00 0.00 O ATOM 0 H GLY A 926 -0.590 6.205 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.804 7.834 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.622 8.891 2.525 1.00 0.00 H new ATOM 227 N LYS A 927 1.927 5.953 3.112 1.00 0.00 N ATOM 228 CA LYS A 927 3.065 5.263 3.707 1.00 0.00 C ATOM 229 C LYS A 927 3.999 4.723 2.628 1.00 0.00 C ATOM 230 O LYS A 927 3.579 4.471 1.500 1.00 0.00 O ATOM 231 CB LYS A 927 2.583 4.117 4.599 1.00 0.00 C ATOM 232 CG LYS A 927 3.619 3.658 5.612 1.00 0.00 C ATOM 233 CD LYS A 927 3.759 4.650 6.754 1.00 0.00 C ATOM 234 CE LYS A 927 5.121 4.542 7.422 1.00 0.00 C ATOM 235 NZ LYS A 927 5.148 5.228 8.743 1.00 0.00 N ATOM 0 H LYS A 927 1.121 5.355 2.928 1.00 0.00 H new ATOM 0 HA LYS A 927 3.616 5.981 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.684 4.433 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 927 2.302 3.272 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.335 2.683 6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.582 3.533 5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 927 3.617 5.663 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 927 2.976 4.471 7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 927 5.378 3.491 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.880 4.977 6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 6.094 5.131 9.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 4.928 6.236 8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 4.442 4.796 9.373 1.00 0.00 H new ATOM 249 N ALA A 928 5.267 4.547 2.984 1.00 0.00 N ATOM 250 CA ALA A 928 6.259 4.034 2.048 1.00 0.00 C ATOM 251 C ALA A 928 6.689 2.620 2.423 1.00 0.00 C ATOM 252 O ALA A 928 6.971 2.334 3.587 1.00 0.00 O ATOM 253 CB ALA A 928 7.466 4.959 1.998 1.00 0.00 C ATOM 0 H ALA A 928 5.631 4.752 3.914 1.00 0.00 H new ATOM 0 HA ALA A 928 5.803 3.996 1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 928 8.199 4.563 1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 928 7.151 5.951 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.914 5.026 2.989 1.00 0.00 H new ATOM 259 N PHE A 929 6.736 1.738 1.430 1.00 0.00 N ATOM 260 CA PHE A 929 7.130 0.352 1.657 1.00 0.00 C ATOM 261 C PHE A 929 8.188 -0.085 0.648 1.00 0.00 C ATOM 262 O PHE A 929 7.939 -0.107 -0.558 1.00 0.00 O ATOM 263 CB PHE A 929 5.911 -0.568 1.566 1.00 0.00 C ATOM 264 CG PHE A 929 4.923 -0.367 2.680 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.067 -1.044 3.881 1.00 0.00 C ATOM 266 CD2 PHE A 929 3.852 0.498 2.526 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.159 -0.861 4.907 1.00 0.00 C ATOM 268 CE2 PHE A 929 2.942 0.685 3.549 1.00 0.00 C ATOM 269 CZ PHE A 929 3.096 0.005 4.741 1.00 0.00 C ATOM 0 H PHE A 929 6.506 1.958 0.461 1.00 0.00 H new ATOM 0 HA PHE A 929 7.556 0.281 2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.410 -0.401 0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.247 -1.605 1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 929 5.897 -1.721 4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.727 1.032 1.596 1.00 0.00 H new ATOM 0 HE1 PHE A 929 4.281 -1.395 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.111 1.362 3.416 1.00 0.00 H new ATOM 0 HZ PHE A 929 2.386 0.150 5.542 1.00 0.00 H new ATOM 279 N CYS A 930 9.368 -0.432 1.150 1.00 0.00 N ATOM 280 CA CYS A 930 10.465 -0.867 0.294 1.00 0.00 C ATOM 281 C CYS A 930 10.273 -2.316 -0.142 1.00 0.00 C ATOM 282 O CYS A 930 10.801 -2.741 -1.170 1.00 0.00 O ATOM 283 CB CYS A 930 11.801 -0.714 1.023 1.00 0.00 C ATOM 284 SG CYS A 930 13.239 -0.671 -0.072 1.00 0.00 S ATOM 0 H CYS A 930 9.589 -0.420 2.146 1.00 0.00 H new ATOM 0 HA CYS A 930 10.471 -0.237 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.778 0.203 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.917 -1.540 1.725 1.00 0.00 H new ATOM 0 HG CYS A 930 14.320 -0.537 0.637 1.00 0.00 H new ATOM 290 N TRP A 931 9.515 -3.070 0.647 1.00 0.00 N ATOM 291 CA TRP A 931 9.255 -4.472 0.343 1.00 0.00 C ATOM 292 C TRP A 931 7.887 -4.644 -0.308 1.00 0.00 C ATOM 293 O TRP A 931 6.999 -3.807 -0.141 1.00 0.00 O ATOM 294 CB TRP A 931 9.336 -5.315 1.617 1.00 0.00 C ATOM 295 CG TRP A 931 10.718 -5.386 2.195 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.400 -4.377 2.815 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.585 -6.525 2.206 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.639 -4.821 3.209 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.776 -6.135 2.848 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.470 -7.836 1.736 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.843 -7.011 3.031 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.530 -8.704 1.918 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.704 -8.289 2.562 1.00 0.00 C ATOM 0 H TRP A 931 9.070 -2.734 1.501 1.00 0.00 H new ATOM 0 HA TRP A 931 10.016 -4.812 -0.359 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.659 -4.899 2.363 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.989 -6.325 1.399 1.00 0.00 H new ATOM 0 HD1 TRP A 931 11.021 -3.378 2.972 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.343 -4.263 3.692 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.569 -8.165 1.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.749 -6.693 3.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 12.453 -9.719 1.558 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.514 -8.991 2.690 1.00 0.00 H new ATOM 314 N LYS A 932 7.722 -5.733 -1.050 1.00 0.00 N ATOM 315 CA LYS A 932 6.461 -6.015 -1.726 1.00 0.00 C ATOM 316 C LYS A 932 5.483 -6.710 -0.784 1.00 0.00 C ATOM 317 O LYS A 932 4.326 -6.307 -0.668 1.00 0.00 O ATOM 318 CB LYS A 932 6.704 -6.888 -2.960 1.00 0.00 C ATOM 319 CG LYS A 932 5.450 -7.151 -3.775 1.00 0.00 C ATOM 320 CD LYS A 932 5.722 -8.108 -4.923 1.00 0.00 C ATOM 321 CE LYS A 932 4.572 -8.126 -5.918 1.00 0.00 C ATOM 322 NZ LYS A 932 4.699 -7.044 -6.933 1.00 0.00 N ATOM 0 H LYS A 932 8.446 -6.436 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 932 6.025 -5.066 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.446 -6.405 -3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.128 -7.841 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 932 4.676 -7.566 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 932 5.066 -6.210 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 932 6.640 -7.816 -5.432 1.00 0.00 H new ATOM 0 HD3 LYS A 932 5.881 -9.113 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 932 4.541 -9.093 -6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 932 3.628 -8.014 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 3.896 -7.091 -7.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 4.703 -6.120 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 5.587 -7.165 -7.460 1.00 0.00 H new ATOM 336 N SER A 933 5.956 -7.754 -0.111 1.00 0.00 N ATOM 337 CA SER A 933 5.122 -8.506 0.819 1.00 0.00 C ATOM 338 C SER A 933 4.652 -7.618 1.967 1.00 0.00 C ATOM 339 O SER A 933 3.607 -7.865 2.568 1.00 0.00 O ATOM 340 CB SER A 933 5.892 -9.707 1.371 1.00 0.00 C ATOM 341 OG SER A 933 5.958 -10.753 0.417 1.00 0.00 O ATOM 0 H SER A 933 6.913 -8.098 -0.192 1.00 0.00 H new ATOM 0 HA SER A 933 4.247 -8.863 0.276 1.00 0.00 H new ATOM 0 HB2 SER A 933 6.900 -9.400 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 933 5.407 -10.068 2.278 1.00 0.00 H new ATOM 0 HG SER A 933 6.457 -11.508 0.793 1.00 0.00 H new ATOM 347 N GLN A 934 5.432 -6.584 2.264 1.00 0.00 N ATOM 348 CA GLN A 934 5.097 -5.659 3.340 1.00 0.00 C ATOM 349 C GLN A 934 3.817 -4.893 3.020 1.00 0.00 C ATOM 350 O GLN A 934 3.066 -4.515 3.921 1.00 0.00 O ATOM 351 CB GLN A 934 6.247 -4.678 3.575 1.00 0.00 C ATOM 352 CG GLN A 934 7.298 -5.194 4.544 1.00 0.00 C ATOM 353 CD GLN A 934 8.077 -4.077 5.210 1.00 0.00 C ATOM 354 OE1 GLN A 934 8.789 -3.321 4.549 1.00 0.00 O ATOM 355 NE2 GLN A 934 7.945 -3.966 6.527 1.00 0.00 N ATOM 0 H GLN A 934 6.300 -6.366 1.775 1.00 0.00 H new ATOM 0 HA GLN A 934 4.934 -6.241 4.247 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.723 -4.454 2.621 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.842 -3.741 3.957 1.00 0.00 H new ATOM 0 HG2 GLN A 934 6.814 -5.801 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 934 7.990 -5.846 4.010 1.00 0.00 H new ATOM 0 HE21 GLN A 934 7.344 -4.614 7.036 1.00 0.00 H new ATOM 0 HE22 GLN A 934 8.445 -3.232 7.030 1.00 0.00 H new ATOM 364 N LEU A 935 3.574 -4.667 1.734 1.00 0.00 N ATOM 365 CA LEU A 935 2.385 -3.946 1.295 1.00 0.00 C ATOM 366 C LEU A 935 1.182 -4.880 1.209 1.00 0.00 C ATOM 367 O LEU A 935 0.048 -4.472 1.459 1.00 0.00 O ATOM 368 CB LEU A 935 2.635 -3.290 -0.065 1.00 0.00 C ATOM 369 CG LEU A 935 1.667 -2.174 -0.459 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.963 -0.908 0.329 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.747 -1.904 -1.955 1.00 0.00 C ATOM 0 H LEU A 935 4.185 -4.973 0.977 1.00 0.00 H new ATOM 0 HA LEU A 935 2.168 -3.171 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.647 -2.885 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.598 -4.064 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 935 0.653 -2.497 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 935 1.264 -0.125 0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.855 -1.109 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.982 -0.581 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.052 -1.107 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.761 -1.602 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.486 -2.809 -2.503 1.00 0.00 H new ATOM 383 N ILE A 936 1.439 -6.135 0.856 1.00 0.00 N ATOM 384 CA ILE A 936 0.378 -7.127 0.740 1.00 0.00 C ATOM 385 C ILE A 936 -0.441 -7.209 2.024 1.00 0.00 C ATOM 386 O ILE A 936 -1.658 -7.384 1.986 1.00 0.00 O ATOM 387 CB ILE A 936 0.944 -8.522 0.416 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.747 -8.481 -0.885 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.181 -9.541 0.319 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.374 -9.808 -1.252 1.00 0.00 C ATOM 0 H ILE A 936 2.372 -6.488 0.646 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.266 -6.806 -0.079 1.00 0.00 H new ATOM 0 HB ILE A 936 1.612 -8.823 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 936 1.093 -8.161 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.532 -7.730 -0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.235 -10.522 0.089 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.714 -9.586 1.269 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.872 -9.246 -0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 936 2.927 -9.703 -2.185 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.054 -10.120 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.593 -10.558 -1.376 1.00 0.00 H new ATOM 402 N MET A 937 0.236 -7.080 3.160 1.00 0.00 N ATOM 403 CA MET A 937 -0.429 -7.136 4.457 1.00 0.00 C ATOM 404 C MET A 937 -0.976 -5.766 4.847 1.00 0.00 C ATOM 405 O MET A 937 -1.940 -5.665 5.606 1.00 0.00 O ATOM 406 CB MET A 937 0.540 -7.635 5.530 1.00 0.00 C ATOM 407 CG MET A 937 1.158 -8.986 5.210 1.00 0.00 C ATOM 408 SD MET A 937 -0.040 -10.332 5.278 1.00 0.00 S ATOM 409 CE MET A 937 0.328 -11.032 6.885 1.00 0.00 C ATOM 0 H MET A 937 1.245 -6.936 3.209 1.00 0.00 H new ATOM 0 HA MET A 937 -1.264 -7.833 4.379 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.336 -6.902 5.658 1.00 0.00 H new ATOM 0 HB3 MET A 937 0.012 -7.702 6.481 1.00 0.00 H new ATOM 0 HG2 MET A 937 1.603 -8.951 4.216 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.965 -9.188 5.914 1.00 0.00 H new ATOM 0 HE1 MET A 937 -0.333 -11.878 7.073 1.00 0.00 H new ATOM 0 HE2 MET A 937 1.364 -11.369 6.906 1.00 0.00 H new ATOM 0 HE3 MET A 937 0.177 -10.275 7.655 1.00 0.00 H new ATOM 419 N HIS A 938 -0.355 -4.714 4.323 1.00 0.00 N ATOM 420 CA HIS A 938 -0.780 -3.351 4.617 1.00 0.00 C ATOM 421 C HIS A 938 -2.176 -3.085 4.060 1.00 0.00 C ATOM 422 O HIS A 938 -2.918 -2.260 4.590 1.00 0.00 O ATOM 423 CB HIS A 938 0.214 -2.347 4.033 1.00 0.00 C ATOM 424 CG HIS A 938 -0.174 -0.918 4.259 1.00 0.00 C ATOM 425 ND1 HIS A 938 -0.077 -0.296 5.486 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.662 0.012 3.405 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.489 0.954 5.378 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.850 1.167 4.125 1.00 0.00 N ATOM 0 H HIS A 938 0.444 -4.780 3.693 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.811 -3.232 5.700 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.196 -2.522 4.473 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.309 -2.524 2.962 1.00 0.00 H new ATOM 0 HD1 HIS A 938 0.260 -0.733 6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.866 -0.128 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.525 1.679 6.178 1.00 0.00 H new ATOM 436 N GLN A 939 -2.523 -3.789 2.987 1.00 0.00 N ATOM 437 CA GLN A 939 -3.829 -3.627 2.358 1.00 0.00 C ATOM 438 C GLN A 939 -4.924 -4.268 3.204 1.00 0.00 C ATOM 439 O GLN A 939 -6.081 -3.851 3.159 1.00 0.00 O ATOM 440 CB GLN A 939 -3.823 -4.243 0.958 1.00 0.00 C ATOM 441 CG GLN A 939 -2.894 -3.535 -0.015 1.00 0.00 C ATOM 442 CD GLN A 939 -2.475 -4.420 -1.172 1.00 0.00 C ATOM 443 OE1 GLN A 939 -2.582 -5.645 -1.101 1.00 0.00 O ATOM 444 NE2 GLN A 939 -1.995 -3.804 -2.245 1.00 0.00 N ATOM 0 H GLN A 939 -1.919 -4.476 2.536 1.00 0.00 H new ATOM 0 HA GLN A 939 -4.036 -2.560 2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.528 -5.290 1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -4.837 -4.225 0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -3.391 -2.646 -0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.006 -3.196 0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -1.924 -2.787 -2.260 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -1.697 -4.348 -3.055 1.00 0.00 H new ATOM 453 N ARG A 940 -4.551 -5.284 3.975 1.00 0.00 N ATOM 454 CA ARG A 940 -5.502 -5.984 4.830 1.00 0.00 C ATOM 455 C ARG A 940 -6.173 -5.018 5.802 1.00 0.00 C ATOM 456 O ARG A 940 -7.397 -4.883 5.815 1.00 0.00 O ATOM 457 CB ARG A 940 -4.798 -7.098 5.607 1.00 0.00 C ATOM 458 CG ARG A 940 -5.752 -8.110 6.220 1.00 0.00 C ATOM 459 CD ARG A 940 -5.106 -9.481 6.344 1.00 0.00 C ATOM 460 NE ARG A 940 -5.797 -10.326 7.315 1.00 0.00 N ATOM 461 CZ ARG A 940 -6.948 -10.941 7.067 1.00 0.00 C ATOM 462 NH1 ARG A 940 -7.534 -10.806 5.885 1.00 0.00 N ATOM 463 NH2 ARG A 940 -7.515 -11.693 8.001 1.00 0.00 N ATOM 0 H ARG A 940 -3.597 -5.641 4.025 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.270 -6.423 4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.111 -7.617 4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.196 -6.653 6.399 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -6.067 -7.765 7.205 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.650 -8.184 5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -5.107 -9.972 5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -4.064 -9.365 6.641 1.00 0.00 H new ATOM 0 HE ARG A 940 -5.372 -10.451 8.234 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -7.101 -10.229 5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -8.418 -11.279 5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -7.067 -11.800 8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -8.399 -12.165 7.809 1.00 0.00 H new ATOM 477 N THR A 941 -5.363 -4.346 6.615 1.00 0.00 N ATOM 478 CA THR A 941 -5.877 -3.394 7.591 1.00 0.00 C ATOM 479 C THR A 941 -6.750 -2.338 6.921 1.00 0.00 C ATOM 480 O THR A 941 -7.658 -1.784 7.542 1.00 0.00 O ATOM 481 CB THR A 941 -4.734 -2.693 8.349 1.00 0.00 C ATOM 482 OG1 THR A 941 -5.260 -1.640 9.165 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.709 -2.125 7.378 1.00 0.00 C ATOM 0 H THR A 941 -4.348 -4.444 6.616 1.00 0.00 H new ATOM 0 HA THR A 941 -6.478 -3.962 8.301 1.00 0.00 H new ATOM 0 HB THR A 941 -4.242 -3.431 8.982 1.00 0.00 H new ATOM 0 HG1 THR A 941 -4.527 -1.201 9.645 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.911 -1.635 7.936 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.289 -2.933 6.779 1.00 0.00 H new ATOM 0 HG23 THR A 941 -4.192 -1.400 6.722 1.00 0.00 H new ATOM 491 N HIS A 942 -6.471 -2.065 5.651 1.00 0.00 N ATOM 492 CA HIS A 942 -7.232 -1.075 4.897 1.00 0.00 C ATOM 493 C HIS A 942 -8.572 -1.649 4.446 1.00 0.00 C ATOM 494 O HIS A 942 -8.714 -2.105 3.311 1.00 0.00 O ATOM 495 CB HIS A 942 -6.432 -0.603 3.682 1.00 0.00 C ATOM 496 CG HIS A 942 -5.469 0.502 3.992 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.748 1.514 4.886 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.224 0.748 3.523 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.716 2.337 4.952 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.777 1.894 4.134 1.00 0.00 N ATOM 0 H HIS A 942 -5.724 -2.515 5.122 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.422 -0.224 5.551 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -5.882 -1.448 3.269 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -7.124 -0.265 2.910 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.615 1.612 5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -3.682 0.154 2.802 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.651 3.221 5.569 1.00 0.00 H new ATOM 508 N VAL A 943 -9.553 -1.624 5.343 1.00 0.00 N ATOM 509 CA VAL A 943 -10.881 -2.142 5.038 1.00 0.00 C ATOM 510 C VAL A 943 -11.839 -1.014 4.668 1.00 0.00 C ATOM 511 O VAL A 943 -12.270 -0.245 5.528 1.00 0.00 O ATOM 512 CB VAL A 943 -11.465 -2.926 6.228 1.00 0.00 C ATOM 513 CG1 VAL A 943 -12.858 -3.439 5.897 1.00 0.00 C ATOM 514 CG2 VAL A 943 -10.543 -4.073 6.613 1.00 0.00 C ATOM 0 H VAL A 943 -9.453 -1.250 6.287 1.00 0.00 H new ATOM 0 HA VAL A 943 -10.770 -2.815 4.188 1.00 0.00 H new ATOM 0 HB VAL A 943 -11.545 -2.252 7.081 1.00 0.00 H new ATOM 0 HG11 VAL A 943 -13.255 -3.990 6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 943 -13.512 -2.596 5.673 1.00 0.00 H new ATOM 0 HG13 VAL A 943 -12.807 -4.098 5.031 1.00 0.00 H new ATOM 0 HG21 VAL A 943 -10.971 -4.617 7.455 1.00 0.00 H new ATOM 0 HG22 VAL A 943 -10.429 -4.749 5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 943 -9.567 -3.677 6.895 1.00 0.00 H new ATOM 524 N ASP A 944 -12.168 -0.922 3.384 1.00 0.00 N ATOM 525 CA ASP A 944 -13.076 0.111 2.900 1.00 0.00 C ATOM 526 C ASP A 944 -13.606 -0.238 1.513 1.00 0.00 C ATOM 527 O ASP A 944 -12.912 -0.866 0.712 1.00 0.00 O ATOM 528 CB ASP A 944 -12.368 1.466 2.863 1.00 0.00 C ATOM 529 CG ASP A 944 -13.341 2.628 2.891 1.00 0.00 C ATOM 530 OD1 ASP A 944 -14.139 2.757 1.939 1.00 0.00 O ATOM 531 OD2 ASP A 944 -13.305 3.409 3.865 1.00 0.00 O ATOM 0 H ASP A 944 -11.819 -1.550 2.660 1.00 0.00 H new ATOM 0 HA ASP A 944 -13.920 0.170 3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 944 -11.691 1.542 3.714 1.00 0.00 H new ATOM 0 HB3 ASP A 944 -11.757 1.529 1.963 1.00 0.00 H new ATOM 536 N ASP A 945 -14.839 0.171 1.236 1.00 0.00 N ATOM 537 CA ASP A 945 -15.462 -0.098 -0.055 1.00 0.00 C ATOM 538 C ASP A 945 -15.506 1.164 -0.911 1.00 0.00 C ATOM 539 O ASP A 945 -16.478 1.919 -0.873 1.00 0.00 O ATOM 540 CB ASP A 945 -16.876 -0.646 0.142 1.00 0.00 C ATOM 541 CG ASP A 945 -17.534 -1.034 -1.168 1.00 0.00 C ATOM 542 OD1 ASP A 945 -16.909 -1.785 -1.946 1.00 0.00 O ATOM 543 OD2 ASP A 945 -18.673 -0.587 -1.415 1.00 0.00 O ATOM 0 H ASP A 945 -15.427 0.690 1.888 1.00 0.00 H new ATOM 0 HA ASP A 945 -14.860 -0.845 -0.573 1.00 0.00 H new ATOM 0 HB2 ASP A 945 -16.837 -1.516 0.798 1.00 0.00 H new ATOM 0 HB3 ASP A 945 -17.487 0.104 0.644 1.00 0.00 H new ATOM 548 N LYS A 946 -14.447 1.387 -1.682 1.00 0.00 N ATOM 549 CA LYS A 946 -14.364 2.558 -2.548 1.00 0.00 C ATOM 550 C LYS A 946 -14.332 2.147 -4.016 1.00 0.00 C ATOM 551 O LYS A 946 -13.366 1.538 -4.480 1.00 0.00 O ATOM 552 CB LYS A 946 -13.119 3.380 -2.210 1.00 0.00 C ATOM 553 CG LYS A 946 -13.228 4.841 -2.611 1.00 0.00 C ATOM 554 CD LYS A 946 -11.901 5.564 -2.450 1.00 0.00 C ATOM 555 CE LYS A 946 -11.483 5.641 -0.989 1.00 0.00 C ATOM 556 NZ LYS A 946 -10.311 6.540 -0.795 1.00 0.00 N ATOM 0 H LYS A 946 -13.634 0.772 -1.725 1.00 0.00 H new ATOM 0 HA LYS A 946 -15.251 3.168 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 946 -12.934 3.319 -1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 946 -12.256 2.938 -2.708 1.00 0.00 H new ATOM 0 HG2 LYS A 946 -13.558 4.911 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 946 -13.987 5.331 -2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 946 -11.132 5.047 -3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 946 -11.982 6.571 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 946 -12.320 6.000 -0.390 1.00 0.00 H new ATOM 0 HE3 LYS A 946 -11.238 4.642 -0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 946 -10.057 6.566 0.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 946 -9.505 6.183 -1.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 946 -10.552 7.499 -1.116 1.00 0.00 H new ATOM 570 N HIS A 947 -15.392 2.483 -4.744 1.00 0.00 N ATOM 571 CA HIS A 947 -15.483 2.151 -6.162 1.00 0.00 C ATOM 572 C HIS A 947 -14.544 3.026 -6.986 1.00 0.00 C ATOM 573 O HIS A 947 -13.898 3.931 -6.458 1.00 0.00 O ATOM 574 CB HIS A 947 -16.920 2.318 -6.655 1.00 0.00 C ATOM 575 CG HIS A 947 -17.854 1.263 -6.148 1.00 0.00 C ATOM 576 ND1 HIS A 947 -19.227 1.397 -6.174 1.00 0.00 N ATOM 577 CD2 HIS A 947 -17.607 0.049 -5.602 1.00 0.00 C ATOM 578 CE1 HIS A 947 -19.782 0.312 -5.664 1.00 0.00 C ATOM 579 NE2 HIS A 947 -18.821 -0.521 -5.310 1.00 0.00 N ATOM 0 H HIS A 947 -16.200 2.985 -4.376 1.00 0.00 H new ATOM 0 HA HIS A 947 -15.183 1.110 -6.287 1.00 0.00 H new ATOM 0 HB2 HIS A 947 -17.289 3.296 -6.348 1.00 0.00 H new ATOM 0 HB3 HIS A 947 -16.925 2.303 -7.745 1.00 0.00 H new ATOM 0 HD2 HIS A 947 -16.635 -0.389 -5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 947 -20.842 0.136 -5.555 1.00 0.00 H new ATOM 0 HE2 HIS A 947 -18.958 -1.439 -4.888 1.00 0.00 H new ATOM 587 N SER A 948 -14.473 2.750 -8.285 1.00 0.00 N ATOM 588 CA SER A 948 -13.610 3.509 -9.182 1.00 0.00 C ATOM 589 C SER A 948 -13.873 5.006 -9.051 1.00 0.00 C ATOM 590 O SER A 948 -12.965 5.822 -9.202 1.00 0.00 O ATOM 591 CB SER A 948 -13.828 3.066 -10.630 1.00 0.00 C ATOM 592 OG SER A 948 -15.171 2.667 -10.844 1.00 0.00 O ATOM 0 H SER A 948 -15.003 2.006 -8.739 1.00 0.00 H new ATOM 0 HA SER A 948 -12.575 3.314 -8.902 1.00 0.00 H new ATOM 0 HB2 SER A 948 -13.576 3.883 -11.306 1.00 0.00 H new ATOM 0 HB3 SER A 948 -13.158 2.239 -10.866 1.00 0.00 H new ATOM 0 HG SER A 948 -15.257 1.705 -10.679 1.00 0.00 H new ATOM 598 N GLY A 949 -15.123 5.358 -8.768 1.00 0.00 N ATOM 599 CA GLY A 949 -15.485 6.756 -8.622 1.00 0.00 C ATOM 600 C GLY A 949 -16.781 7.097 -9.330 1.00 0.00 C ATOM 601 O GLY A 949 -17.343 6.286 -10.066 1.00 0.00 O ATOM 0 H GLY A 949 -15.892 4.700 -8.637 1.00 0.00 H new ATOM 0 HA2 GLY A 949 -15.580 6.995 -7.563 1.00 0.00 H new ATOM 0 HA3 GLY A 949 -14.683 7.379 -9.019 1.00 0.00 H new ATOM 605 N PRO A 950 -17.275 8.324 -9.109 1.00 0.00 N ATOM 606 CA PRO A 950 -18.519 8.799 -9.722 1.00 0.00 C ATOM 607 C PRO A 950 -18.378 9.019 -11.224 1.00 0.00 C ATOM 608 O PRO A 950 -17.559 9.823 -11.669 1.00 0.00 O ATOM 609 CB PRO A 950 -18.782 10.127 -9.009 1.00 0.00 C ATOM 610 CG PRO A 950 -17.439 10.589 -8.560 1.00 0.00 C ATOM 611 CD PRO A 950 -16.657 9.344 -8.244 1.00 0.00 C ATOM 0 HA PRO A 950 -19.327 8.076 -9.616 1.00 0.00 H new ATOM 0 HB2 PRO A 950 -19.246 10.851 -9.679 1.00 0.00 H new ATOM 0 HB3 PRO A 950 -19.458 9.996 -8.164 1.00 0.00 H new ATOM 0 HG2 PRO A 950 -16.947 11.172 -9.338 1.00 0.00 H new ATOM 0 HG3 PRO A 950 -17.520 11.232 -7.683 1.00 0.00 H new ATOM 0 HD2 PRO A 950 -15.597 9.469 -8.464 1.00 0.00 H new ATOM 0 HD3 PRO A 950 -16.734 9.077 -7.190 1.00 0.00 H new ATOM 619 N SER A 951 -19.182 8.301 -12.002 1.00 0.00 N ATOM 620 CA SER A 951 -19.144 8.416 -13.455 1.00 0.00 C ATOM 621 C SER A 951 -19.657 9.781 -13.905 1.00 0.00 C ATOM 622 O SER A 951 -19.232 10.307 -14.934 1.00 0.00 O ATOM 623 CB SER A 951 -19.979 7.307 -14.098 1.00 0.00 C ATOM 624 OG SER A 951 -19.555 7.055 -15.426 1.00 0.00 O ATOM 0 H SER A 951 -19.868 7.633 -11.650 1.00 0.00 H new ATOM 0 HA SER A 951 -18.108 8.312 -13.776 1.00 0.00 H new ATOM 0 HB2 SER A 951 -19.895 6.395 -13.507 1.00 0.00 H new ATOM 0 HB3 SER A 951 -21.031 7.592 -14.097 1.00 0.00 H new ATOM 0 HG SER A 951 -20.103 6.341 -15.815 1.00 0.00 H new ATOM 630 N SER A 952 -20.573 10.348 -13.127 1.00 0.00 N ATOM 631 CA SER A 952 -21.148 11.649 -13.447 1.00 0.00 C ATOM 632 C SER A 952 -20.491 12.751 -12.621 1.00 0.00 C ATOM 633 O SER A 952 -20.340 12.626 -11.407 1.00 0.00 O ATOM 634 CB SER A 952 -22.657 11.639 -13.196 1.00 0.00 C ATOM 635 OG SER A 952 -23.360 11.156 -14.328 1.00 0.00 O ATOM 0 H SER A 952 -20.933 9.927 -12.271 1.00 0.00 H new ATOM 0 HA SER A 952 -20.964 11.851 -14.502 1.00 0.00 H new ATOM 0 HB2 SER A 952 -22.881 11.014 -12.331 1.00 0.00 H new ATOM 0 HB3 SER A 952 -22.996 12.647 -12.957 1.00 0.00 H new ATOM 0 HG SER A 952 -24.322 11.158 -14.141 1.00 0.00 H new ATOM 641 N GLY A 953 -20.102 13.832 -13.291 1.00 0.00 N ATOM 642 CA GLY A 953 -19.465 14.940 -12.605 1.00 0.00 C ATOM 643 C GLY A 953 -18.785 15.900 -13.561 1.00 0.00 C ATOM 644 O GLY A 953 -19.473 16.688 -14.209 1.00 0.00 O ATOM 0 H GLY A 953 -20.217 13.960 -14.296 1.00 0.00 H new ATOM 0 HA2 GLY A 953 -20.211 15.480 -12.022 1.00 0.00 H new ATOM 0 HA3 GLY A 953 -18.730 14.552 -11.900 1.00 0.00 H new TER 648 GLY A 953 HETATM 649 ZN ZN A 201 -2.058 2.697 3.445 1.00 0.00 ZN