USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 438 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 32 HIS : no HD1:sc= -0.672 K(o=0.34,f=-1.5!) USER MOD Set 1.2: A 54 THR OG1 : rot 102:sc= 1.02 USER MOD Set 1.3: A 58 TYR OH : rot 180:sc=-0.00921 USER MOD Set 2.1: A 41 THR OG1 : rot -120:sc= 0.605 USER MOD Set 2.2: A 43 SER OG : rot 180:sc= 0.55 USER MOD Set 3.1: A 15 THR OG1 : rot 112:sc= 1.03 USER MOD Set 3.2: A 17 SER OG : rot -170:sc= 0.496 USER MOD Set 3.3: A 21 GLN : amide:sc= 0.303 X(o=1.8,f=2) USER MOD Set 4.1: A 2 LYS NZ :NH3+ -168:sc= 1.1 (180deg=0.96) USER MOD Set 4.2: A 3 SER OG : rot -140:sc= 0.611 USER MOD Set 4.3: A 6 THR OG1 : rot -132:sc= 0.673 USER MOD Single : A 1 THR N :NH3+ -128:sc= 0.0637 (180deg=-0.23) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0018 USER MOD Single : A 5 THR OG1 : rot -52:sc= 0.323 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 25 THR OG1 : rot -21:sc= 0.23 USER MOD Single : A 30 LYS NZ :NH3+ 168:sc=-0.00162 (180deg=-0.104) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0522) USER MOD Single : A 37 SER OG : rot -128:sc= 0.155 USER MOD Single : A 47 GLN : amide:sc= -0.165 K(o=-0.17,f=-2.6!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0397 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.936 20.117 8.555 1.00 0.00 N ATOM 2 CA THR A 1 3.091 18.926 8.348 1.00 0.00 C ATOM 3 C THR A 1 3.520 18.167 7.090 1.00 0.00 C ATOM 4 O THR A 1 4.257 18.709 6.267 1.00 0.00 O ATOM 5 CB THR A 1 1.610 19.319 8.260 1.00 0.00 C ATOM 6 OG1 THR A 1 1.424 20.236 7.202 1.00 0.00 O ATOM 7 CG2 THR A 1 1.100 19.949 9.561 1.00 0.00 C ATOM 0 H1 THR A 1 4.314 20.111 9.524 1.00 0.00 H new ATOM 0 H2 THR A 1 4.724 20.106 7.876 1.00 0.00 H new ATOM 0 H3 THR A 1 3.367 20.976 8.411 1.00 0.00 H new ATOM 0 HA THR A 1 3.221 18.267 9.206 1.00 0.00 H new ATOM 0 HB THR A 1 1.042 18.406 8.082 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.478 20.484 7.147 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.048 20.210 9.451 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.213 19.237 10.379 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.676 20.848 9.780 1.00 0.00 H new ATOM 17 N LYS A 2 3.049 16.923 6.933 1.00 0.00 N ATOM 18 CA LYS A 2 3.234 16.160 5.705 1.00 0.00 C ATOM 19 C LYS A 2 2.424 16.807 4.570 1.00 0.00 C ATOM 20 O LYS A 2 1.574 17.664 4.813 1.00 0.00 O ATOM 21 CB LYS A 2 2.794 14.699 5.931 1.00 0.00 C ATOM 22 CG LYS A 2 3.593 13.715 5.057 1.00 0.00 C ATOM 23 CD LYS A 2 3.000 12.300 4.990 1.00 0.00 C ATOM 24 CE LYS A 2 2.019 12.099 3.823 1.00 0.00 C ATOM 25 NZ LYS A 2 0.763 12.849 3.989 1.00 0.00 N ATOM 0 H LYS A 2 2.531 16.423 7.656 1.00 0.00 H new ATOM 0 HA LYS A 2 4.287 16.163 5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.925 14.439 6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.731 14.602 5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.658 14.117 4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.611 13.651 5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.812 11.579 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.486 12.086 5.927 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.500 12.408 2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.791 11.037 3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.068 12.522 3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.389 12.692 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.944 13.864 3.850 1.00 0.00 H new ATOM 39 N SER A 3 2.651 16.352 3.334 1.00 0.00 N ATOM 40 CA SER A 3 1.784 16.594 2.189 1.00 0.00 C ATOM 41 C SER A 3 0.369 16.043 2.437 1.00 0.00 C ATOM 42 O SER A 3 0.065 15.530 3.515 1.00 0.00 O ATOM 43 CB SER A 3 2.430 15.921 0.971 1.00 0.00 C ATOM 44 OG SER A 3 2.597 14.542 1.235 1.00 0.00 O ATOM 0 H SER A 3 3.469 15.789 3.101 1.00 0.00 H new ATOM 0 HA SER A 3 1.676 17.665 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.805 16.061 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.394 16.381 0.755 1.00 0.00 H new ATOM 0 HG SER A 3 3.460 14.243 0.879 1.00 0.00 H new ATOM 50 N THR A 4 -0.499 16.124 1.422 1.00 0.00 N ATOM 51 CA THR A 4 -1.860 15.602 1.463 1.00 0.00 C ATOM 52 C THR A 4 -1.842 14.071 1.297 1.00 0.00 C ATOM 53 O THR A 4 -0.879 13.415 1.697 1.00 0.00 O ATOM 54 CB THR A 4 -2.688 16.332 0.390 1.00 0.00 C ATOM 55 OG1 THR A 4 -2.122 16.090 -0.882 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.742 17.843 0.645 1.00 0.00 C ATOM 0 H THR A 4 -0.265 16.565 0.532 1.00 0.00 H new ATOM 0 HA THR A 4 -2.332 15.790 2.428 1.00 0.00 H new ATOM 0 HB THR A 4 -3.707 15.948 0.432 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.648 16.552 -1.567 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.335 18.322 -0.134 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.198 18.032 1.617 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.731 18.250 0.633 1.00 0.00 H new ATOM 64 N THR A 5 -2.898 13.489 0.712 1.00 0.00 N ATOM 65 CA THR A 5 -3.030 12.054 0.480 1.00 0.00 C ATOM 66 C THR A 5 -2.218 11.611 -0.747 1.00 0.00 C ATOM 67 O THR A 5 -2.742 10.977 -1.660 1.00 0.00 O ATOM 68 CB THR A 5 -4.523 11.667 0.418 1.00 0.00 C ATOM 69 OG1 THR A 5 -4.653 10.275 0.216 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.339 12.410 -0.651 1.00 0.00 C ATOM 0 H THR A 5 -3.702 14.022 0.380 1.00 0.00 H new ATOM 0 HA THR A 5 -2.600 11.506 1.319 1.00 0.00 H new ATOM 0 HB THR A 5 -4.937 11.969 1.380 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.110 10.004 -0.554 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.375 12.072 -0.618 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.301 13.482 -0.458 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.921 12.204 -1.636 1.00 0.00 H new ATOM 78 N THR A 6 -0.915 11.910 -0.738 1.00 0.00 N ATOM 79 CA THR A 6 0.044 11.485 -1.742 1.00 0.00 C ATOM 80 C THR A 6 0.321 9.983 -1.614 1.00 0.00 C ATOM 81 O THR A 6 -0.168 9.324 -0.696 1.00 0.00 O ATOM 82 CB THR A 6 1.323 12.317 -1.571 1.00 0.00 C ATOM 83 OG1 THR A 6 1.830 12.171 -0.259 1.00 0.00 O ATOM 84 CG2 THR A 6 1.061 13.802 -1.847 1.00 0.00 C ATOM 0 H THR A 6 -0.492 12.475 -0.002 1.00 0.00 H new ATOM 0 HA THR A 6 -0.355 11.649 -2.743 1.00 0.00 H new ATOM 0 HB THR A 6 2.054 11.951 -2.292 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.043 13.054 0.109 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.986 14.365 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.702 13.924 -2.869 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.309 14.174 -1.151 1.00 0.00 H new ATOM 92 N ALA A 7 1.121 9.446 -2.542 1.00 0.00 N ATOM 93 CA ALA A 7 1.581 8.065 -2.513 1.00 0.00 C ATOM 94 C ALA A 7 2.291 7.775 -1.190 1.00 0.00 C ATOM 95 O ALA A 7 3.317 8.384 -0.891 1.00 0.00 O ATOM 96 CB ALA A 7 2.509 7.810 -3.698 1.00 0.00 C ATOM 0 H ALA A 7 1.469 9.972 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 7 0.725 7.395 -2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.853 6.776 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.970 7.993 -4.628 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.367 8.479 -3.638 1.00 0.00 H new ATOM 102 N CYS A 8 1.714 6.876 -0.388 1.00 0.00 N ATOM 103 CA CYS A 8 2.140 6.620 0.975 1.00 0.00 C ATOM 104 C CYS A 8 1.867 5.167 1.344 1.00 0.00 C ATOM 105 O CYS A 8 1.506 4.350 0.497 1.00 0.00 O ATOM 106 CB CYS A 8 1.409 7.573 1.929 1.00 0.00 C ATOM 107 SG CYS A 8 -0.364 7.229 2.088 1.00 0.00 S ATOM 0 H CYS A 8 0.925 6.300 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 8 3.212 6.796 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.872 7.512 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.541 8.596 1.578 1.00 0.00 H new ATOM 112 N CYS A 9 2.054 4.874 2.630 1.00 0.00 N ATOM 113 CA CYS A 9 1.939 3.554 3.235 1.00 0.00 C ATOM 114 C CYS A 9 1.990 3.754 4.755 1.00 0.00 C ATOM 115 O CYS A 9 2.071 4.887 5.218 1.00 0.00 O ATOM 116 CB CYS A 9 3.085 2.670 2.715 1.00 0.00 C ATOM 117 SG CYS A 9 2.913 0.880 2.914 1.00 0.00 S ATOM 0 H CYS A 9 2.303 5.591 3.311 1.00 0.00 H new ATOM 0 HA CYS A 9 1.007 3.052 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.217 2.880 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.002 2.978 3.217 1.00 0.00 H new ATOM 122 N ASP A 10 1.957 2.678 5.541 1.00 0.00 N ATOM 123 CA ASP A 10 2.167 2.707 6.985 1.00 0.00 C ATOM 124 C ASP A 10 3.531 2.076 7.255 1.00 0.00 C ATOM 125 O ASP A 10 4.393 2.698 7.873 1.00 0.00 O ATOM 126 CB ASP A 10 1.010 1.983 7.687 1.00 0.00 C ATOM 127 CG ASP A 10 0.956 2.251 9.188 1.00 0.00 C ATOM 128 OD1 ASP A 10 -0.031 2.817 9.658 1.00 0.00 O ATOM 129 OD2 ASP A 10 2.024 1.822 9.919 1.00 0.00 O ATOM 0 H ASP A 10 1.779 1.740 5.181 1.00 0.00 H new ATOM 0 HA ASP A 10 2.172 3.722 7.383 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.068 2.293 7.235 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.106 0.910 7.519 1.00 0.00 H new ATOM 135 N PHE A 11 3.736 0.866 6.721 1.00 0.00 N ATOM 136 CA PHE A 11 5.045 0.258 6.548 1.00 0.00 C ATOM 137 C PHE A 11 5.013 -0.622 5.296 1.00 0.00 C ATOM 138 O PHE A 11 3.975 -1.201 4.962 1.00 0.00 O ATOM 139 CB PHE A 11 5.451 -0.536 7.797 1.00 0.00 C ATOM 140 CG PHE A 11 6.724 -1.346 7.618 1.00 0.00 C ATOM 141 CD1 PHE A 11 7.933 -0.702 7.289 1.00 0.00 C ATOM 142 CD2 PHE A 11 6.696 -2.748 7.742 1.00 0.00 C ATOM 143 CE1 PHE A 11 9.077 -1.460 6.987 1.00 0.00 C ATOM 144 CE2 PHE A 11 7.848 -3.505 7.469 1.00 0.00 C ATOM 145 CZ PHE A 11 9.032 -2.863 7.067 1.00 0.00 C ATOM 0 H PHE A 11 2.973 0.275 6.392 1.00 0.00 H new ATOM 0 HA PHE A 11 5.800 1.033 6.416 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.585 0.156 8.629 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.638 -1.209 8.069 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.981 0.377 7.269 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.786 -3.243 8.048 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.991 -0.965 6.693 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.824 -4.580 7.568 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.906 -3.447 6.820 1.00 0.00 H new ATOM 155 N CYS A 12 6.158 -0.688 4.603 1.00 0.00 N ATOM 156 CA CYS A 12 6.327 -1.387 3.346 1.00 0.00 C ATOM 157 C CYS A 12 7.629 -2.193 3.333 1.00 0.00 C ATOM 158 O CYS A 12 8.680 -1.641 3.015 1.00 0.00 O ATOM 159 CB CYS A 12 6.233 -0.408 2.161 1.00 0.00 C ATOM 160 SG CYS A 12 6.523 1.361 2.428 1.00 0.00 S ATOM 0 H CYS A 12 7.015 -0.237 4.923 1.00 0.00 H new ATOM 0 HA CYS A 12 5.513 -2.104 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.943 -0.743 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.237 -0.513 1.731 1.00 0.00 H new ATOM 165 N PRO A 13 7.587 -3.502 3.645 1.00 0.00 N ATOM 166 CA PRO A 13 8.751 -4.368 3.547 1.00 0.00 C ATOM 167 C PRO A 13 9.056 -4.707 2.084 1.00 0.00 C ATOM 168 O PRO A 13 8.235 -4.484 1.188 1.00 0.00 O ATOM 169 CB PRO A 13 8.392 -5.622 4.349 1.00 0.00 C ATOM 170 CG PRO A 13 6.878 -5.716 4.178 1.00 0.00 C ATOM 171 CD PRO A 13 6.436 -4.254 4.123 1.00 0.00 C ATOM 0 HA PRO A 13 9.649 -3.890 3.938 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.898 -6.507 3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.675 -5.526 5.397 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.609 -6.252 3.268 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.412 -6.246 5.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.584 -4.129 3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.123 -3.904 5.107 1.00 0.00 H new ATOM 179 N CYS A 14 10.256 -5.261 1.867 1.00 0.00 N ATOM 180 CA CYS A 14 10.729 -5.699 0.568 1.00 0.00 C ATOM 181 C CYS A 14 11.238 -7.135 0.649 1.00 0.00 C ATOM 182 O CYS A 14 11.665 -7.605 1.703 1.00 0.00 O ATOM 183 CB CYS A 14 11.828 -4.761 0.061 1.00 0.00 C ATOM 184 SG CYS A 14 11.402 -2.997 -0.026 1.00 0.00 S ATOM 0 H CYS A 14 10.933 -5.416 2.614 1.00 0.00 H new ATOM 0 HA CYS A 14 9.900 -5.669 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.698 -4.872 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.127 -5.090 -0.934 1.00 0.00 H new ATOM 189 N THR A 15 11.174 -7.820 -0.493 1.00 0.00 N ATOM 190 CA THR A 15 11.571 -9.201 -0.677 1.00 0.00 C ATOM 191 C THR A 15 13.078 -9.256 -0.933 1.00 0.00 C ATOM 192 O THR A 15 13.678 -8.262 -1.343 1.00 0.00 O ATOM 193 CB THR A 15 10.767 -9.794 -1.846 1.00 0.00 C ATOM 194 OG1 THR A 15 10.924 -9.008 -3.009 1.00 0.00 O ATOM 195 CG2 THR A 15 9.271 -9.879 -1.517 1.00 0.00 C ATOM 0 H THR A 15 10.825 -7.398 -1.354 1.00 0.00 H new ATOM 0 HA THR A 15 11.361 -9.793 0.214 1.00 0.00 H new ATOM 0 HB THR A 15 11.154 -10.799 -2.017 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.438 -9.510 -3.676 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.735 -10.303 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.126 -10.514 -0.643 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.887 -8.881 -1.307 1.00 0.00 H new ATOM 203 N ARG A 16 13.684 -10.425 -0.693 1.00 0.00 N ATOM 204 CA ARG A 16 15.119 -10.646 -0.834 1.00 0.00 C ATOM 205 C ARG A 16 15.396 -11.474 -2.093 1.00 0.00 C ATOM 206 O ARG A 16 16.295 -12.312 -2.115 1.00 0.00 O ATOM 207 CB ARG A 16 15.644 -11.359 0.418 1.00 0.00 C ATOM 208 CG ARG A 16 15.451 -10.522 1.690 1.00 0.00 C ATOM 209 CD ARG A 16 16.037 -11.218 2.925 1.00 0.00 C ATOM 210 NE ARG A 16 15.302 -12.445 3.273 1.00 0.00 N ATOM 211 CZ ARG A 16 15.636 -13.705 2.941 1.00 0.00 C ATOM 212 NH1 ARG A 16 16.714 -13.969 2.189 1.00 0.00 N ATOM 213 NH2 ARG A 16 14.869 -14.718 3.368 1.00 0.00 N ATOM 0 H ARG A 16 13.177 -11.256 -0.390 1.00 0.00 H new ATOM 0 HA ARG A 16 15.634 -9.691 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.130 -12.313 0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.703 -11.581 0.289 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.927 -9.550 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.388 -10.339 1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.083 -11.463 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.016 -10.531 3.771 1.00 0.00 H new ATOM 0 HE ARG A 16 14.451 -12.328 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.302 -13.206 1.855 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.946 -14.933 1.951 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.044 -14.528 3.937 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.110 -15.678 3.124 1.00 0.00 H new ATOM 227 N SER A 17 14.615 -11.222 -3.147 1.00 0.00 N ATOM 228 CA SER A 17 14.752 -11.811 -4.462 1.00 0.00 C ATOM 229 C SER A 17 15.657 -10.942 -5.336 1.00 0.00 C ATOM 230 O SER A 17 16.146 -9.897 -4.909 1.00 0.00 O ATOM 231 CB SER A 17 13.349 -11.959 -5.059 1.00 0.00 C ATOM 232 OG SER A 17 12.550 -10.836 -4.749 1.00 0.00 O ATOM 0 H SER A 17 13.834 -10.568 -3.093 1.00 0.00 H new ATOM 0 HA SER A 17 15.220 -12.794 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.420 -12.073 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.878 -12.863 -4.673 1.00 0.00 H new ATOM 0 HG SER A 17 11.620 -11.017 -5.000 1.00 0.00 H new ATOM 238 N ILE A 18 15.886 -11.416 -6.564 1.00 0.00 N ATOM 239 CA ILE A 18 16.782 -10.826 -7.541 1.00 0.00 C ATOM 240 C ILE A 18 16.045 -10.711 -8.885 1.00 0.00 C ATOM 241 O ILE A 18 15.947 -11.701 -9.607 1.00 0.00 O ATOM 242 CB ILE A 18 18.073 -11.673 -7.589 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.111 -11.150 -8.596 1.00 0.00 C ATOM 244 CG2 ILE A 18 17.866 -13.181 -7.824 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.491 -9.689 -8.347 1.00 0.00 C ATOM 0 H ILE A 18 15.428 -12.259 -6.912 1.00 0.00 H new ATOM 0 HA ILE A 18 17.083 -9.813 -7.274 1.00 0.00 H new ATOM 0 HB ILE A 18 18.458 -11.555 -6.576 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.007 -11.768 -8.542 1.00 0.00 H new ATOM 0 HG13 ILE A 18 18.714 -11.251 -9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 18 18.833 -13.683 -7.840 1.00 0.00 H new ATOM 0 HG22 ILE A 18 17.256 -13.594 -7.020 1.00 0.00 H new ATOM 0 HG23 ILE A 18 17.361 -13.335 -8.778 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.226 -9.373 -9.087 1.00 0.00 H new ATOM 0 HD12 ILE A 18 18.602 -9.063 -8.428 1.00 0.00 H new ATOM 0 HD13 ILE A 18 19.915 -9.589 -7.348 1.00 0.00 H new ATOM 257 N PRO A 19 15.497 -9.537 -9.246 1.00 0.00 N ATOM 258 CA PRO A 19 15.509 -8.276 -8.509 1.00 0.00 C ATOM 259 C PRO A 19 14.547 -8.325 -7.312 1.00 0.00 C ATOM 260 O PRO A 19 13.582 -9.088 -7.338 1.00 0.00 O ATOM 261 CB PRO A 19 15.057 -7.227 -9.528 1.00 0.00 C ATOM 262 CG PRO A 19 14.120 -8.008 -10.448 1.00 0.00 C ATOM 263 CD PRO A 19 14.787 -9.381 -10.506 1.00 0.00 C ATOM 0 HA PRO A 19 16.493 -8.054 -8.095 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.545 -6.394 -9.047 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.902 -6.809 -10.076 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.109 -8.064 -10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.045 -7.551 -11.435 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.046 -10.169 -10.636 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.473 -9.446 -11.351 1.00 0.00 H new ATOM 271 N PRO A 20 14.779 -7.517 -6.265 1.00 0.00 N ATOM 272 CA PRO A 20 13.898 -7.423 -5.112 1.00 0.00 C ATOM 273 C PRO A 20 12.690 -6.547 -5.449 1.00 0.00 C ATOM 274 O PRO A 20 12.830 -5.518 -6.110 1.00 0.00 O ATOM 275 CB PRO A 20 14.757 -6.795 -4.014 1.00 0.00 C ATOM 276 CG PRO A 20 15.696 -5.877 -4.797 1.00 0.00 C ATOM 277 CD PRO A 20 15.936 -6.652 -6.095 1.00 0.00 C ATOM 0 HA PRO A 20 13.500 -8.389 -4.802 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.153 -6.239 -3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.306 -7.549 -3.450 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.243 -4.904 -4.986 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.626 -5.696 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.043 -5.973 -6.941 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.855 -7.236 -6.037 1.00 0.00 H new ATOM 285 N GLN A 21 11.508 -6.951 -4.972 1.00 0.00 N ATOM 286 CA GLN A 21 10.275 -6.190 -5.066 1.00 0.00 C ATOM 287 C GLN A 21 9.929 -5.640 -3.685 1.00 0.00 C ATOM 288 O GLN A 21 10.399 -6.162 -2.677 1.00 0.00 O ATOM 289 CB GLN A 21 9.158 -7.113 -5.559 1.00 0.00 C ATOM 290 CG GLN A 21 9.391 -7.568 -7.006 1.00 0.00 C ATOM 291 CD GLN A 21 9.589 -9.077 -7.102 1.00 0.00 C ATOM 292 OE1 GLN A 21 8.632 -9.819 -7.304 1.00 0.00 O ATOM 293 NE2 GLN A 21 10.830 -9.539 -6.968 1.00 0.00 N ATOM 0 H GLN A 21 11.388 -7.845 -4.497 1.00 0.00 H new ATOM 0 HA GLN A 21 10.391 -5.362 -5.765 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.095 -7.986 -4.909 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.202 -6.595 -5.491 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.540 -7.274 -7.621 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.267 -7.060 -7.410 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.600 -8.891 -6.801 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.011 -10.541 -7.032 1.00 0.00 H new ATOM 302 N CYS A 22 9.102 -4.592 -3.645 1.00 0.00 N ATOM 303 CA CYS A 22 8.646 -3.938 -2.429 1.00 0.00 C ATOM 304 C CYS A 22 7.138 -3.755 -2.497 1.00 0.00 C ATOM 305 O CYS A 22 6.579 -3.493 -3.564 1.00 0.00 O ATOM 306 CB CYS A 22 9.328 -2.587 -2.240 1.00 0.00 C ATOM 307 SG CYS A 22 11.127 -2.597 -2.022 1.00 0.00 S ATOM 0 H CYS A 22 8.722 -4.166 -4.490 1.00 0.00 H new ATOM 0 HA CYS A 22 8.906 -4.565 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.095 -1.966 -3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.884 -2.102 -1.371 1.00 0.00 H new ATOM 312 N GLN A 23 6.495 -3.927 -1.339 1.00 0.00 N ATOM 313 CA GLN A 23 5.045 -3.924 -1.199 1.00 0.00 C ATOM 314 C GLN A 23 4.685 -3.262 0.130 1.00 0.00 C ATOM 315 O GLN A 23 5.572 -2.997 0.936 1.00 0.00 O ATOM 316 CB GLN A 23 4.518 -5.368 -1.236 1.00 0.00 C ATOM 317 CG GLN A 23 4.951 -6.129 -2.499 1.00 0.00 C ATOM 318 CD GLN A 23 4.349 -7.531 -2.586 1.00 0.00 C ATOM 319 OE1 GLN A 23 3.265 -7.790 -2.068 1.00 0.00 O ATOM 320 NE2 GLN A 23 5.057 -8.448 -3.249 1.00 0.00 N ATOM 0 H GLN A 23 6.983 -4.075 -0.456 1.00 0.00 H new ATOM 0 HA GLN A 23 4.589 -3.369 -2.019 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.875 -5.902 -0.355 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.429 -5.354 -1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.657 -5.558 -3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.038 -6.204 -2.516 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.953 -8.197 -3.666 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.702 -9.400 -3.338 1.00 0.00 H new ATOM 329 N CYS A 24 3.386 -3.061 0.381 1.00 0.00 N ATOM 330 CA CYS A 24 2.883 -2.547 1.649 1.00 0.00 C ATOM 331 C CYS A 24 2.309 -3.703 2.455 1.00 0.00 C ATOM 332 O CYS A 24 1.780 -4.660 1.891 1.00 0.00 O ATOM 333 CB CYS A 24 1.780 -1.502 1.428 1.00 0.00 C ATOM 334 SG CYS A 24 2.334 0.186 1.065 1.00 0.00 S ATOM 0 H CYS A 24 2.652 -3.254 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 24 3.708 -2.073 2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.149 -1.839 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.153 -1.472 2.319 1.00 0.00 H new ATOM 339 N THR A 25 2.370 -3.562 3.783 1.00 0.00 N ATOM 340 CA THR A 25 1.590 -4.373 4.712 1.00 0.00 C ATOM 341 C THR A 25 0.428 -3.536 5.267 1.00 0.00 C ATOM 342 O THR A 25 -0.480 -4.077 5.895 1.00 0.00 O ATOM 343 CB THR A 25 2.499 -4.945 5.809 1.00 0.00 C ATOM 344 OG1 THR A 25 1.746 -5.694 6.738 1.00 0.00 O ATOM 345 CG2 THR A 25 3.257 -3.843 6.543 1.00 0.00 C ATOM 0 H THR A 25 2.968 -2.875 4.243 1.00 0.00 H new ATOM 0 HA THR A 25 1.155 -5.229 4.196 1.00 0.00 H new ATOM 0 HB THR A 25 3.224 -5.595 5.319 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.807 -5.417 6.697 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.890 -4.287 7.312 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.877 -3.294 5.835 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.546 -3.160 7.008 1.00 0.00 H new ATOM 353 N ASP A 26 0.434 -2.224 4.992 1.00 0.00 N ATOM 354 CA ASP A 26 -0.639 -1.303 5.311 1.00 0.00 C ATOM 355 C ASP A 26 -1.974 -1.743 4.721 1.00 0.00 C ATOM 356 O ASP A 26 -2.050 -2.357 3.658 1.00 0.00 O ATOM 357 CB ASP A 26 -0.268 0.081 4.778 1.00 0.00 C ATOM 358 CG ASP A 26 -1.297 1.170 5.070 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.533 2.019 4.213 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.898 1.124 6.291 1.00 0.00 O ATOM 0 H ASP A 26 1.219 -1.770 4.525 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.760 -1.282 6.394 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.688 0.378 5.209 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.125 0.014 3.700 1.00 0.00 H new ATOM 366 N VAL A 27 -3.017 -1.362 5.453 1.00 0.00 N ATOM 367 CA VAL A 27 -4.422 -1.509 5.138 1.00 0.00 C ATOM 368 C VAL A 27 -5.110 -0.256 5.691 1.00 0.00 C ATOM 369 O VAL A 27 -4.656 0.320 6.683 1.00 0.00 O ATOM 370 CB VAL A 27 -4.957 -2.810 5.763 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.485 -2.891 5.655 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.294 -4.038 5.116 1.00 0.00 C ATOM 0 H VAL A 27 -2.882 -0.905 6.355 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.612 -1.589 4.068 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.700 -2.803 6.822 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.833 -3.821 6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.932 -2.045 6.178 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.777 -2.864 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.687 -4.946 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.509 -4.047 4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.216 -3.992 5.269 1.00 0.00 H new ATOM 382 N ARG A 28 -6.169 0.202 5.017 1.00 0.00 N ATOM 383 CA ARG A 28 -6.838 1.451 5.343 1.00 0.00 C ATOM 384 C ARG A 28 -8.279 1.358 4.842 1.00 0.00 C ATOM 385 O ARG A 28 -8.816 0.259 4.698 1.00 0.00 O ATOM 386 CB ARG A 28 -6.052 2.600 4.679 1.00 0.00 C ATOM 387 CG ARG A 28 -6.214 3.943 5.405 1.00 0.00 C ATOM 388 CD ARG A 28 -4.920 4.357 6.111 1.00 0.00 C ATOM 389 NE ARG A 28 -4.449 3.325 7.047 1.00 0.00 N ATOM 390 CZ ARG A 28 -3.641 3.542 8.099 1.00 0.00 C ATOM 391 NH1 ARG A 28 -3.288 4.784 8.464 1.00 0.00 N ATOM 392 NH2 ARG A 28 -3.175 2.493 8.789 1.00 0.00 N ATOM 0 H ARG A 28 -6.584 -0.291 4.226 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.867 1.642 6.416 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.995 2.337 4.647 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.385 2.710 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.502 4.713 4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.020 3.869 6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.147 4.552 5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.084 5.289 6.652 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.761 2.367 6.885 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.634 5.587 7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.674 4.925 9.266 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.434 1.546 8.514 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.561 2.641 9.590 1.00 0.00 H new ATOM 406 N GLU A 29 -8.890 2.504 4.516 1.00 0.00 N ATOM 407 CA GLU A 29 -9.995 2.548 3.589 1.00 0.00 C ATOM 408 C GLU A 29 -9.378 2.462 2.190 1.00 0.00 C ATOM 409 O GLU A 29 -8.742 1.459 1.882 1.00 0.00 O ATOM 410 CB GLU A 29 -10.810 3.811 3.891 1.00 0.00 C ATOM 411 CG GLU A 29 -12.137 3.896 3.137 1.00 0.00 C ATOM 412 CD GLU A 29 -12.957 2.610 3.212 1.00 0.00 C ATOM 413 OE1 GLU A 29 -12.979 1.857 2.240 1.00 0.00 O ATOM 414 OE2 GLU A 29 -13.610 2.378 4.385 1.00 0.00 O ATOM 0 H GLU A 29 -8.624 3.414 4.892 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.706 1.726 3.672 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.010 3.853 4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.208 4.686 3.644 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.726 4.718 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.939 4.132 2.091 1.00 0.00 H new ATOM 422 N LYS A 30 -9.509 3.484 1.341 1.00 0.00 N ATOM 423 CA LYS A 30 -8.967 3.417 -0.006 1.00 0.00 C ATOM 424 C LYS A 30 -7.436 3.418 -0.005 1.00 0.00 C ATOM 425 O LYS A 30 -6.789 3.853 0.947 1.00 0.00 O ATOM 426 CB LYS A 30 -9.501 4.561 -0.873 1.00 0.00 C ATOM 427 CG LYS A 30 -11.031 4.660 -0.943 1.00 0.00 C ATOM 428 CD LYS A 30 -11.677 3.321 -1.333 1.00 0.00 C ATOM 429 CE LYS A 30 -13.173 3.471 -1.629 1.00 0.00 C ATOM 430 NZ LYS A 30 -13.415 4.211 -2.881 1.00 0.00 N ATOM 0 H LYS A 30 -9.983 4.359 1.566 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.299 2.472 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.108 5.502 -0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.113 4.442 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.418 4.981 0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.312 5.423 -1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.172 2.917 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.537 2.602 -0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.630 2.484 -1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.656 3.990 -0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.415 4.118 -3.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.187 5.216 -2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.814 3.822 -3.636 1.00 0.00 H new ATOM 444 N CYS A 31 -6.882 2.913 -1.109 1.00 0.00 N ATOM 445 CA CYS A 31 -5.463 2.798 -1.387 1.00 0.00 C ATOM 446 C CYS A 31 -4.907 4.118 -1.922 1.00 0.00 C ATOM 447 O CYS A 31 -5.660 5.008 -2.315 1.00 0.00 O ATOM 448 CB CYS A 31 -5.221 1.641 -2.362 1.00 0.00 C ATOM 449 SG CYS A 31 -6.319 1.528 -3.808 1.00 0.00 S ATOM 0 H CYS A 31 -7.453 2.554 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.931 2.580 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.195 1.712 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.300 0.708 -1.805 1.00 0.00 H new ATOM 454 N HIS A 32 -3.575 4.251 -1.888 1.00 0.00 N ATOM 455 CA HIS A 32 -2.907 5.527 -2.110 1.00 0.00 C ATOM 456 C HIS A 32 -2.966 6.008 -3.558 1.00 0.00 C ATOM 457 O HIS A 32 -3.322 5.266 -4.472 1.00 0.00 O ATOM 458 CB HIS A 32 -1.468 5.508 -1.588 1.00 0.00 C ATOM 459 CG HIS A 32 -0.546 4.516 -2.251 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.156 4.786 -3.410 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.221 3.245 -1.863 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.826 3.667 -3.723 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.645 2.714 -2.798 1.00 0.00 N ATOM 0 H HIS A 32 -2.937 3.476 -1.706 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.472 6.257 -1.530 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.045 6.505 -1.706 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.491 5.297 -0.519 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.580 2.743 -0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.434 3.549 -4.608 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.063 1.784 -2.787 1.00 0.00 H new ATOM 472 N SER A 33 -2.585 7.278 -3.727 1.00 0.00 N ATOM 473 CA SER A 33 -2.660 8.035 -4.973 1.00 0.00 C ATOM 474 C SER A 33 -2.005 7.305 -6.145 1.00 0.00 C ATOM 475 O SER A 33 -2.499 7.370 -7.269 1.00 0.00 O ATOM 476 CB SER A 33 -2.025 9.412 -4.771 1.00 0.00 C ATOM 477 OG SER A 33 -2.191 10.225 -5.914 1.00 0.00 O ATOM 0 H SER A 33 -2.198 7.829 -2.961 1.00 0.00 H new ATOM 0 HA SER A 33 -3.713 8.148 -5.230 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.476 9.900 -3.906 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.963 9.297 -4.555 1.00 0.00 H new ATOM 0 HG SER A 33 -1.777 11.099 -5.757 1.00 0.00 H new ATOM 483 N ALA A 34 -0.888 6.626 -5.865 1.00 0.00 N ATOM 484 CA ALA A 34 -0.065 5.947 -6.861 1.00 0.00 C ATOM 485 C ALA A 34 -0.196 4.427 -6.790 1.00 0.00 C ATOM 486 O ALA A 34 0.712 3.711 -7.208 1.00 0.00 O ATOM 487 CB ALA A 34 1.397 6.356 -6.667 1.00 0.00 C ATOM 0 H ALA A 34 -0.526 6.533 -4.916 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.417 6.250 -7.847 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.017 5.852 -7.408 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.492 7.435 -6.788 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.724 6.073 -5.667 1.00 0.00 H new ATOM 493 N CYS A 35 -1.320 3.932 -6.269 1.00 0.00 N ATOM 494 CA CYS A 35 -1.606 2.508 -6.224 1.00 0.00 C ATOM 495 C CYS A 35 -2.369 2.123 -7.493 1.00 0.00 C ATOM 496 O CYS A 35 -3.377 2.754 -7.808 1.00 0.00 O ATOM 497 CB CYS A 35 -2.402 2.156 -4.965 1.00 0.00 C ATOM 498 SG CYS A 35 -2.537 0.369 -4.743 1.00 0.00 S ATOM 0 H CYS A 35 -2.055 4.513 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.675 1.943 -6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.918 2.596 -4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.399 2.592 -5.030 1.00 0.00 H new ATOM 503 N LYS A 36 -1.891 1.103 -8.220 1.00 0.00 N ATOM 504 CA LYS A 36 -2.422 0.724 -9.528 1.00 0.00 C ATOM 505 C LYS A 36 -3.268 -0.544 -9.414 1.00 0.00 C ATOM 506 O LYS A 36 -4.376 -0.595 -9.942 1.00 0.00 O ATOM 507 CB LYS A 36 -1.273 0.534 -10.531 1.00 0.00 C ATOM 508 CG LYS A 36 -1.758 0.832 -11.958 1.00 0.00 C ATOM 509 CD LYS A 36 -0.628 0.649 -12.978 1.00 0.00 C ATOM 510 CE LYS A 36 -1.072 1.045 -14.393 1.00 0.00 C ATOM 511 NZ LYS A 36 -1.281 2.500 -14.529 1.00 0.00 N ATOM 0 H LYS A 36 -1.117 0.515 -7.910 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.065 1.525 -9.894 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.445 1.195 -10.275 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.896 -0.487 -10.473 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.588 0.171 -12.208 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.137 1.853 -12.010 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.230 1.253 -12.683 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.301 -0.391 -12.977 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.320 0.720 -15.112 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.996 0.523 -14.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.447 2.735 -15.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.106 2.786 -13.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.437 3.005 -14.190 1.00 0.00 H new ATOM 525 N SER A 37 -2.751 -1.537 -8.684 1.00 0.00 N ATOM 526 CA SER A 37 -3.468 -2.754 -8.322 1.00 0.00 C ATOM 527 C SER A 37 -3.859 -2.636 -6.855 1.00 0.00 C ATOM 528 O SER A 37 -3.020 -2.305 -6.022 1.00 0.00 O ATOM 529 CB SER A 37 -2.578 -3.981 -8.531 1.00 0.00 C ATOM 530 OG SER A 37 -3.326 -5.173 -8.409 1.00 0.00 O ATOM 0 H SER A 37 -1.798 -1.512 -8.321 1.00 0.00 H new ATOM 0 HA SER A 37 -4.352 -2.873 -8.948 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.116 -3.936 -9.517 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.770 -3.978 -7.800 1.00 0.00 H new ATOM 0 HG SER A 37 -2.882 -5.774 -7.775 1.00 0.00 H new ATOM 536 N CYS A 38 -5.136 -2.877 -6.552 1.00 0.00 N ATOM 537 CA CYS A 38 -5.738 -2.573 -5.262 1.00 0.00 C ATOM 538 C CYS A 38 -6.863 -3.574 -5.000 1.00 0.00 C ATOM 539 O CYS A 38 -7.559 -3.973 -5.933 1.00 0.00 O ATOM 540 CB CYS A 38 -6.212 -1.115 -5.304 1.00 0.00 C ATOM 541 SG CYS A 38 -6.953 -0.431 -3.803 1.00 0.00 S ATOM 0 H CYS A 38 -5.790 -3.297 -7.213 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.034 -2.670 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.358 -0.492 -5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.939 -1.022 -6.110 1.00 0.00 H new ATOM 546 N LEU A 39 -6.995 -4.031 -3.748 1.00 0.00 N ATOM 547 CA LEU A 39 -7.859 -5.149 -3.376 1.00 0.00 C ATOM 548 C LEU A 39 -8.291 -4.995 -1.914 1.00 0.00 C ATOM 549 O LEU A 39 -7.640 -4.277 -1.160 1.00 0.00 O ATOM 550 CB LEU A 39 -7.085 -6.459 -3.611 1.00 0.00 C ATOM 551 CG LEU A 39 -7.932 -7.742 -3.560 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.043 -7.754 -4.620 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.012 -8.950 -3.778 1.00 0.00 C ATOM 0 H LEU A 39 -6.495 -3.626 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.763 -5.165 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.597 -6.404 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.296 -6.534 -2.863 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.414 -7.786 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.611 -8.681 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.708 -6.906 -4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.599 -7.684 -5.613 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.601 -9.867 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.526 -8.867 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.254 -8.976 -2.995 1.00 0.00 H new ATOM 565 N CYS A 40 -9.390 -5.644 -1.510 1.00 0.00 N ATOM 566 CA CYS A 40 -9.960 -5.503 -0.171 1.00 0.00 C ATOM 567 C CYS A 40 -10.078 -6.859 0.522 1.00 0.00 C ATOM 568 O CYS A 40 -9.930 -7.897 -0.124 1.00 0.00 O ATOM 569 CB CYS A 40 -11.319 -4.794 -0.260 1.00 0.00 C ATOM 570 SG CYS A 40 -11.355 -3.269 -1.252 1.00 0.00 S ATOM 0 H CYS A 40 -9.910 -6.285 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.291 -4.893 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.045 -5.492 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.649 -4.555 0.751 1.00 0.00 H new ATOM 575 N THR A 41 -10.309 -6.849 1.843 1.00 0.00 N ATOM 576 CA THR A 41 -10.666 -8.050 2.591 1.00 0.00 C ATOM 577 C THR A 41 -12.187 -8.159 2.670 1.00 0.00 C ATOM 578 O THR A 41 -12.890 -7.149 2.672 1.00 0.00 O ATOM 579 CB THR A 41 -9.993 -8.091 3.972 1.00 0.00 C ATOM 580 OG1 THR A 41 -10.318 -9.309 4.611 1.00 0.00 O ATOM 581 CG2 THR A 41 -10.407 -6.944 4.893 1.00 0.00 C ATOM 0 H THR A 41 -10.252 -6.007 2.416 1.00 0.00 H new ATOM 0 HA THR A 41 -10.288 -8.925 2.063 1.00 0.00 H new ATOM 0 HB THR A 41 -8.922 -7.995 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.788 -9.123 5.451 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.891 -7.040 5.849 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.141 -5.993 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 41 -11.484 -6.979 5.057 1.00 0.00 H new ATOM 589 N ARG A 42 -12.682 -9.398 2.750 1.00 0.00 N ATOM 590 CA ARG A 42 -14.096 -9.715 2.854 1.00 0.00 C ATOM 591 C ARG A 42 -14.552 -9.826 4.314 1.00 0.00 C ATOM 592 O ARG A 42 -15.630 -10.357 4.579 1.00 0.00 O ATOM 593 CB ARG A 42 -14.380 -10.994 2.057 1.00 0.00 C ATOM 594 CG ARG A 42 -13.666 -12.226 2.618 1.00 0.00 C ATOM 595 CD ARG A 42 -14.148 -13.477 1.882 1.00 0.00 C ATOM 596 NE ARG A 42 -13.490 -14.680 2.406 1.00 0.00 N ATOM 597 CZ ARG A 42 -13.916 -15.937 2.199 1.00 0.00 C ATOM 598 NH1 ARG A 42 -15.004 -16.179 1.453 1.00 0.00 N ATOM 599 NH2 ARG A 42 -13.244 -16.960 2.744 1.00 0.00 N ATOM 0 H ARG A 42 -12.087 -10.226 2.743 1.00 0.00 H new ATOM 0 HA ARG A 42 -14.678 -8.899 2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -15.454 -11.178 2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.074 -10.845 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.587 -12.117 2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.866 -12.320 3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.228 -13.573 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.941 -13.379 0.816 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.648 -14.552 2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -15.519 -15.404 1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.317 -17.138 1.304 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -12.415 -16.781 3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -13.561 -17.917 2.592 1.00 0.00 H new ATOM 613 N SER A 43 -13.744 -9.332 5.263 1.00 0.00 N ATOM 614 CA SER A 43 -14.073 -9.313 6.673 1.00 0.00 C ATOM 615 C SER A 43 -15.239 -8.358 6.941 1.00 0.00 C ATOM 616 O SER A 43 -15.655 -7.610 6.058 1.00 0.00 O ATOM 617 CB SER A 43 -12.841 -8.876 7.471 1.00 0.00 C ATOM 618 OG SER A 43 -11.703 -9.638 7.118 1.00 0.00 O ATOM 0 H SER A 43 -12.830 -8.930 5.056 1.00 0.00 H new ATOM 0 HA SER A 43 -14.374 -10.314 6.983 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.644 -7.819 7.290 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.038 -8.986 8.537 1.00 0.00 H new ATOM 0 HG SER A 43 -10.932 -9.336 7.642 1.00 0.00 H new ATOM 624 N PHE A 44 -15.738 -8.373 8.180 1.00 0.00 N ATOM 625 CA PHE A 44 -16.731 -7.433 8.678 1.00 0.00 C ATOM 626 C PHE A 44 -16.129 -6.707 9.886 1.00 0.00 C ATOM 627 O PHE A 44 -15.941 -7.341 10.923 1.00 0.00 O ATOM 628 CB PHE A 44 -18.017 -8.171 9.064 1.00 0.00 C ATOM 629 CG PHE A 44 -19.089 -7.241 9.606 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.840 -6.442 8.722 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.316 -7.151 10.992 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.805 -5.552 9.223 1.00 0.00 C ATOM 633 CE2 PHE A 44 -20.285 -6.262 11.492 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.028 -5.460 10.609 1.00 0.00 C ATOM 0 H PHE A 44 -15.451 -9.059 8.878 1.00 0.00 H new ATOM 0 HA PHE A 44 -16.992 -6.709 7.906 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.405 -8.696 8.191 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -17.785 -8.927 9.814 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.674 -6.514 7.657 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.745 -7.765 11.673 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.376 -4.938 8.543 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -20.458 -6.196 12.556 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.769 -4.774 10.994 1.00 0.00 H new ATOM 644 N PRO A 45 -15.811 -5.404 9.787 1.00 0.00 N ATOM 645 CA PRO A 45 -15.972 -4.551 8.616 1.00 0.00 C ATOM 646 C PRO A 45 -14.907 -4.877 7.552 1.00 0.00 C ATOM 647 O PRO A 45 -13.828 -5.350 7.905 1.00 0.00 O ATOM 648 CB PRO A 45 -15.807 -3.127 9.153 1.00 0.00 C ATOM 649 CG PRO A 45 -14.839 -3.298 10.323 1.00 0.00 C ATOM 650 CD PRO A 45 -15.247 -4.653 10.897 1.00 0.00 C ATOM 0 HA PRO A 45 -16.935 -4.692 8.125 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.405 -2.456 8.394 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.759 -2.707 9.478 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.800 -3.294 9.994 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.944 -2.499 11.057 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.388 -5.171 11.322 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.976 -4.534 11.698 1.00 0.00 H new ATOM 658 N PRO A 46 -15.189 -4.640 6.258 1.00 0.00 N ATOM 659 CA PRO A 46 -14.228 -4.785 5.171 1.00 0.00 C ATOM 660 C PRO A 46 -13.352 -3.531 5.077 1.00 0.00 C ATOM 661 O PRO A 46 -13.862 -2.412 5.073 1.00 0.00 O ATOM 662 CB PRO A 46 -15.083 -4.965 3.915 1.00 0.00 C ATOM 663 CG PRO A 46 -16.331 -4.137 4.219 1.00 0.00 C ATOM 664 CD PRO A 46 -16.505 -4.311 5.730 1.00 0.00 C ATOM 0 HA PRO A 46 -13.549 -5.626 5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.569 -4.606 3.023 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.328 -6.013 3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.196 -3.090 3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.199 -4.500 3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.889 -3.398 6.185 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.221 -5.103 5.950 1.00 0.00 H new ATOM 672 N GLN A 47 -12.031 -3.728 4.992 1.00 0.00 N ATOM 673 CA GLN A 47 -11.032 -2.692 4.781 1.00 0.00 C ATOM 674 C GLN A 47 -10.398 -2.917 3.406 1.00 0.00 C ATOM 675 O GLN A 47 -10.344 -4.053 2.933 1.00 0.00 O ATOM 676 CB GLN A 47 -9.960 -2.790 5.873 1.00 0.00 C ATOM 677 CG GLN A 47 -10.380 -2.173 7.213 1.00 0.00 C ATOM 678 CD GLN A 47 -11.544 -2.914 7.858 1.00 0.00 C ATOM 679 OE1 GLN A 47 -12.646 -2.380 7.945 1.00 0.00 O ATOM 680 NE2 GLN A 47 -11.306 -4.150 8.300 1.00 0.00 N ATOM 0 H GLN A 47 -11.619 -4.657 5.073 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.489 -1.703 4.825 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.710 -3.839 6.030 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.054 -2.295 5.524 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.529 -2.178 7.894 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.659 -1.131 7.058 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.374 -4.554 8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.056 -4.691 8.731 1.00 0.00 H new ATOM 689 N CYS A 48 -9.915 -1.842 2.770 1.00 0.00 N ATOM 690 CA CYS A 48 -9.304 -1.894 1.452 1.00 0.00 C ATOM 691 C CYS A 48 -7.813 -1.550 1.526 1.00 0.00 C ATOM 692 O CYS A 48 -7.341 -0.951 2.493 1.00 0.00 O ATOM 693 CB CYS A 48 -10.116 -1.044 0.477 1.00 0.00 C ATOM 694 SG CYS A 48 -11.743 -1.732 0.057 1.00 0.00 S ATOM 0 H CYS A 48 -9.942 -0.903 3.169 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.330 -2.910 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -10.255 -0.052 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.541 -0.916 -0.440 1.00 0.00 H new ATOM 699 N ARG A 49 -7.056 -2.061 0.548 1.00 0.00 N ATOM 700 CA ARG A 49 -5.626 -2.315 0.664 1.00 0.00 C ATOM 701 C ARG A 49 -4.960 -2.113 -0.700 1.00 0.00 C ATOM 702 O ARG A 49 -5.566 -2.425 -1.724 1.00 0.00 O ATOM 703 CB ARG A 49 -5.404 -3.770 1.103 1.00 0.00 C ATOM 704 CG ARG A 49 -6.361 -4.268 2.187 1.00 0.00 C ATOM 705 CD ARG A 49 -6.078 -5.726 2.542 1.00 0.00 C ATOM 706 NE ARG A 49 -6.757 -6.641 1.610 1.00 0.00 N ATOM 707 CZ ARG A 49 -6.228 -7.226 0.521 1.00 0.00 C ATOM 708 NH1 ARG A 49 -4.948 -7.029 0.172 1.00 0.00 N ATOM 709 NH2 ARG A 49 -6.996 -8.023 -0.232 1.00 0.00 N ATOM 0 H ARG A 49 -7.435 -2.313 -0.365 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.197 -1.630 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.499 -4.416 0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.381 -3.873 1.466 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.261 -3.648 3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.390 -4.167 1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.004 -5.908 2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.411 -5.927 3.560 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.734 -6.854 1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.353 -6.424 0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.570 -7.484 -0.659 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.971 -8.181 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.606 -8.472 -1.061 1.00 0.00 H new ATOM 723 N CYS A 50 -3.706 -1.644 -0.724 1.00 0.00 N ATOM 724 CA CYS A 50 -2.931 -1.578 -1.958 1.00 0.00 C ATOM 725 C CYS A 50 -2.257 -2.929 -2.225 1.00 0.00 C ATOM 726 O CYS A 50 -1.708 -3.531 -1.304 1.00 0.00 O ATOM 727 CB CYS A 50 -1.896 -0.445 -1.884 1.00 0.00 C ATOM 728 SG CYS A 50 -1.032 -0.163 -3.451 1.00 0.00 S ATOM 0 H CYS A 50 -3.211 -1.306 0.101 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.602 -1.360 -2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.396 0.475 -1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.165 -0.680 -1.111 1.00 0.00 H new ATOM 733 N TYR A 51 -2.291 -3.392 -3.483 1.00 0.00 N ATOM 734 CA TYR A 51 -1.665 -4.632 -3.940 1.00 0.00 C ATOM 735 C TYR A 51 -0.414 -4.329 -4.774 1.00 0.00 C ATOM 736 O TYR A 51 0.456 -5.188 -4.900 1.00 0.00 O ATOM 737 CB TYR A 51 -2.673 -5.431 -4.781 1.00 0.00 C ATOM 738 CG TYR A 51 -2.263 -6.867 -5.061 1.00 0.00 C ATOM 739 CD1 TYR A 51 -1.471 -7.172 -6.185 1.00 0.00 C ATOM 740 CD2 TYR A 51 -2.667 -7.897 -4.191 1.00 0.00 C ATOM 741 CE1 TYR A 51 -1.042 -8.493 -6.409 1.00 0.00 C ATOM 742 CE2 TYR A 51 -2.258 -9.222 -4.430 1.00 0.00 C ATOM 743 CZ TYR A 51 -1.432 -9.517 -5.528 1.00 0.00 C ATOM 744 OH TYR A 51 -1.008 -10.797 -5.736 1.00 0.00 O ATOM 0 H TYR A 51 -2.772 -2.894 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.366 -5.218 -3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.634 -5.435 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.822 -4.917 -5.731 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.192 -6.390 -6.876 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.291 -7.670 -3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.413 -8.720 -7.257 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.579 -10.013 -3.769 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.368 -11.379 -5.034 1.00 0.00 H new ATOM 754 N ASP A 52 -0.345 -3.125 -5.362 1.00 0.00 N ATOM 755 CA ASP A 52 0.669 -2.693 -6.313 1.00 0.00 C ATOM 756 C ASP A 52 2.096 -3.011 -5.861 1.00 0.00 C ATOM 757 O ASP A 52 2.419 -2.918 -4.678 1.00 0.00 O ATOM 758 CB ASP A 52 0.512 -1.188 -6.556 1.00 0.00 C ATOM 759 CG ASP A 52 1.439 -0.672 -7.652 1.00 0.00 C ATOM 760 OD1 ASP A 52 2.188 0.271 -7.411 1.00 0.00 O ATOM 761 OD2 ASP A 52 1.363 -1.314 -8.852 1.00 0.00 O ATOM 0 H ASP A 52 -1.033 -2.396 -5.172 1.00 0.00 H new ATOM 0 HA ASP A 52 0.513 -3.251 -7.236 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.521 -0.973 -6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.716 -0.651 -5.630 1.00 0.00 H new ATOM 767 N ILE A 53 2.939 -3.363 -6.838 1.00 0.00 N ATOM 768 CA ILE A 53 4.320 -3.770 -6.644 1.00 0.00 C ATOM 769 C ILE A 53 5.203 -2.619 -7.114 1.00 0.00 C ATOM 770 O ILE A 53 5.036 -2.140 -8.236 1.00 0.00 O ATOM 771 CB ILE A 53 4.609 -5.039 -7.473 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.541 -6.137 -7.313 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.007 -5.588 -7.148 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.355 -6.609 -5.871 1.00 0.00 C ATOM 0 H ILE A 53 2.660 -3.370 -7.819 1.00 0.00 H new ATOM 0 HA ILE A 53 4.517 -3.997 -5.596 1.00 0.00 H new ATOM 0 HB ILE A 53 4.573 -4.735 -8.519 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.589 -5.763 -7.689 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.815 -6.991 -7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.194 -6.483 -7.742 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.758 -4.834 -7.383 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.063 -5.838 -6.088 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.587 -7.382 -5.837 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.295 -7.015 -5.497 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.050 -5.767 -5.249 1.00 0.00 H new ATOM 786 N THR A 54 6.138 -2.182 -6.263 1.00 0.00 N ATOM 787 CA THR A 54 7.139 -1.183 -6.611 1.00 0.00 C ATOM 788 C THR A 54 8.531 -1.722 -6.286 1.00 0.00 C ATOM 789 O THR A 54 8.660 -2.796 -5.706 1.00 0.00 O ATOM 790 CB THR A 54 6.836 0.147 -5.896 1.00 0.00 C ATOM 791 OG1 THR A 54 6.537 -0.061 -4.529 1.00 0.00 O ATOM 792 CG2 THR A 54 5.650 0.850 -6.559 1.00 0.00 C ATOM 0 H THR A 54 6.217 -2.520 -5.304 1.00 0.00 H new ATOM 0 HA THR A 54 7.107 -0.978 -7.681 1.00 0.00 H new ATOM 0 HB THR A 54 7.728 0.769 -5.974 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.321 0.162 -3.985 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.448 1.788 -6.042 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.886 1.054 -7.603 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.770 0.209 -6.504 1.00 0.00 H new ATOM 800 N ASP A 55 9.576 -0.984 -6.677 1.00 0.00 N ATOM 801 CA ASP A 55 10.961 -1.305 -6.347 1.00 0.00 C ATOM 802 C ASP A 55 11.379 -0.669 -5.015 1.00 0.00 C ATOM 803 O ASP A 55 12.456 -0.971 -4.506 1.00 0.00 O ATOM 804 CB ASP A 55 11.862 -0.834 -7.495 1.00 0.00 C ATOM 805 CG ASP A 55 13.311 -1.286 -7.320 1.00 0.00 C ATOM 806 OD1 ASP A 55 14.206 -0.445 -7.289 1.00 0.00 O ATOM 807 OD2 ASP A 55 13.510 -2.630 -7.206 1.00 0.00 O ATOM 0 H ASP A 55 9.478 -0.138 -7.238 1.00 0.00 H new ATOM 0 HA ASP A 55 11.063 -2.383 -6.225 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.475 -1.219 -8.438 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.828 0.254 -7.557 1.00 0.00 H new ATOM 813 N PHE A 56 10.538 0.215 -4.464 1.00 0.00 N ATOM 814 CA PHE A 56 10.807 1.006 -3.271 1.00 0.00 C ATOM 815 C PHE A 56 9.617 0.974 -2.315 1.00 0.00 C ATOM 816 O PHE A 56 8.542 0.477 -2.647 1.00 0.00 O ATOM 817 CB PHE A 56 11.093 2.452 -3.692 1.00 0.00 C ATOM 818 CG PHE A 56 10.008 3.050 -4.572 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.889 3.674 -3.987 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.091 2.943 -5.974 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.831 4.125 -4.793 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.031 3.394 -6.780 1.00 0.00 C ATOM 823 CZ PHE A 56 7.897 3.977 -6.189 1.00 0.00 C ATOM 0 H PHE A 56 9.616 0.401 -4.858 1.00 0.00 H new ATOM 0 HA PHE A 56 11.669 0.586 -2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.206 3.067 -2.799 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.043 2.486 -4.225 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.844 3.806 -2.916 1.00 0.00 H new ATOM 0 HD2 PHE A 56 10.971 2.514 -6.431 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.966 4.586 -4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.088 3.292 -7.854 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.077 4.311 -6.807 1.00 0.00 H new ATOM 833 N CYS A 57 9.834 1.558 -1.134 1.00 0.00 N ATOM 834 CA CYS A 57 8.840 1.764 -0.088 1.00 0.00 C ATOM 835 C CYS A 57 8.532 3.255 0.013 1.00 0.00 C ATOM 836 O CYS A 57 9.424 4.099 -0.052 1.00 0.00 O ATOM 837 CB CYS A 57 9.380 1.205 1.229 1.00 0.00 C ATOM 838 SG CYS A 57 8.527 1.568 2.793 1.00 0.00 S ATOM 0 H CYS A 57 10.753 1.916 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 57 7.913 1.241 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.421 0.121 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.407 1.555 1.332 1.00 0.00 H new ATOM 843 N TYR A 58 7.241 3.551 0.146 1.00 0.00 N ATOM 844 CA TYR A 58 6.661 4.877 0.220 1.00 0.00 C ATOM 845 C TYR A 58 6.925 5.485 1.602 1.00 0.00 C ATOM 846 O TYR A 58 7.122 4.740 2.563 1.00 0.00 O ATOM 847 CB TYR A 58 5.148 4.740 0.006 1.00 0.00 C ATOM 848 CG TYR A 58 4.714 3.925 -1.197 1.00 0.00 C ATOM 849 CD1 TYR A 58 4.520 2.535 -1.081 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.491 4.561 -2.432 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.111 1.784 -2.195 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.079 3.810 -3.545 1.00 0.00 C ATOM 853 CZ TYR A 58 3.882 2.422 -3.425 1.00 0.00 C ATOM 854 OH TYR A 58 3.436 1.703 -4.494 1.00 0.00 O ATOM 0 H TYR A 58 6.533 2.820 0.208 1.00 0.00 H new ATOM 0 HA TYR A 58 7.102 5.525 -0.538 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.715 4.290 0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.723 5.739 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.686 2.045 -0.133 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.637 5.627 -2.524 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.973 0.717 -2.106 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.913 4.298 -4.494 1.00 0.00 H new ATOM 0 HH TYR A 58 3.329 2.297 -5.266 1.00 0.00 H new ATOM 864 N PRO A 59 6.883 6.821 1.745 1.00 0.00 N ATOM 865 CA PRO A 59 6.916 7.459 3.051 1.00 0.00 C ATOM 866 C PRO A 59 5.627 7.146 3.814 1.00 0.00 C ATOM 867 O PRO A 59 4.607 6.802 3.218 1.00 0.00 O ATOM 868 CB PRO A 59 7.055 8.956 2.770 1.00 0.00 C ATOM 869 CG PRO A 59 6.370 9.118 1.413 1.00 0.00 C ATOM 870 CD PRO A 59 6.710 7.812 0.693 1.00 0.00 C ATOM 0 HA PRO A 59 7.739 7.103 3.671 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.572 9.557 3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.100 9.264 2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.293 9.251 1.519 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.747 9.986 0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.913 7.522 0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.618 7.916 0.099 1.00 0.00 H new ATOM 878 N SER A 60 5.674 7.258 5.145 1.00 0.00 N ATOM 879 CA SER A 60 4.532 6.976 5.987 1.00 0.00 C ATOM 880 C SER A 60 3.420 8.003 5.773 1.00 0.00 C ATOM 881 O SER A 60 3.682 9.161 5.452 1.00 0.00 O ATOM 882 CB SER A 60 4.963 6.908 7.450 1.00 0.00 C ATOM 883 OG SER A 60 5.926 7.899 7.747 1.00 0.00 O ATOM 0 H SER A 60 6.507 7.547 5.658 1.00 0.00 H new ATOM 0 HA SER A 60 4.125 6.004 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 60 4.093 7.038 8.094 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.374 5.922 7.665 1.00 0.00 H new ATOM 0 HG SER A 60 6.183 7.833 8.691 1.00 0.00 H new ATOM 889 N CYS A 61 2.178 7.548 5.952 1.00 0.00 N ATOM 890 CA CYS A 61 0.970 8.343 5.760 1.00 0.00 C ATOM 891 C CYS A 61 0.484 8.916 7.095 1.00 0.00 C ATOM 892 O CYS A 61 1.174 8.810 8.108 1.00 0.00 O ATOM 893 CB CYS A 61 -0.121 7.499 5.079 1.00 0.00 C ATOM 894 SG CYS A 61 -0.931 8.355 3.701 1.00 0.00 S ATOM 0 H CYS A 61 1.983 6.590 6.242 1.00 0.00 H new ATOM 0 HA CYS A 61 1.202 9.183 5.106 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.321 6.572 4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.872 7.223 5.819 1.00 0.00 H new ATOM 899 N SER A 62 -0.723 9.493 7.095 1.00 0.00 N ATOM 900 CA SER A 62 -1.465 9.817 8.307 1.00 0.00 C ATOM 901 C SER A 62 -2.287 8.601 8.755 1.00 0.00 C ATOM 902 O SER A 62 -2.621 8.561 9.959 1.00 0.00 O ATOM 903 CB SER A 62 -2.376 11.021 8.047 1.00 0.00 C ATOM 904 OG SER A 62 -1.604 12.165 7.739 1.00 0.00 O ATOM 905 OXT SER A 62 -2.581 7.737 7.898 1.00 0.00 O ATOM 0 H SER A 62 -1.214 9.749 6.238 1.00 0.00 H new ATOM 0 HA SER A 62 -0.767 10.074 9.104 1.00 0.00 H new ATOM 0 HB2 SER A 62 -3.055 10.800 7.224 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.992 11.216 8.925 1.00 0.00 H new ATOM 0 HG SER A 62 -2.199 12.926 7.574 1.00 0.00 H new TER 911 SER A 62