USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=19 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 41 THR OG1 : rot -122:sc= 0.646 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.58 USER MOD Set 2.1: A 15 THR OG1 : rot 126:sc= 1.78 USER MOD Set 2.2: A 17 SER OG : rot 74:sc= 1.8 USER MOD Set 2.3: A 21 GLN : amide:sc= 0.0688 X(o=3.6,f=3.6) USER MOD Set 3.1: A 1 THR OG1 : rot 113:sc= 0.0305 USER MOD Set 3.2: A 3 SER OG : rot 180:sc= -0.0328 USER MOD Single : A 1 THR N :NH3+ -146:sc= 0.0379 (180deg=-0.00393) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= -0.0118 (180deg=-0.154) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.351 X(o=0.35,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.177 K(o=-0.18,f=-1.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.1) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 101:sc= 1.14 USER MOD Single : A 58 TYR OH : rot 165:sc=-0.00608 USER MOD Single : A 60 SER OG : rot 180:sc= 0.00172 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.565 15.394 9.046 1.00 0.00 N ATOM 2 CA THR A 1 -6.835 16.759 8.557 1.00 0.00 C ATOM 3 C THR A 1 -7.398 16.747 7.134 1.00 0.00 C ATOM 4 O THR A 1 -7.076 15.857 6.348 1.00 0.00 O ATOM 5 CB THR A 1 -5.576 17.636 8.617 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.483 16.975 8.010 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.211 18.038 10.049 1.00 0.00 C ATOM 0 H1 THR A 1 -6.748 15.349 10.069 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.185 14.720 8.554 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.571 15.149 8.861 1.00 0.00 H new ATOM 0 HA THR A 1 -7.587 17.188 9.219 1.00 0.00 H new ATOM 0 HB THR A 1 -5.801 18.550 8.067 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.228 17.449 7.191 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.314 18.657 10.036 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.034 18.601 10.490 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.025 17.143 10.642 1.00 0.00 H new ATOM 17 N LYS A 2 -8.218 17.756 6.808 1.00 0.00 N ATOM 18 CA LYS A 2 -8.662 18.045 5.451 1.00 0.00 C ATOM 19 C LYS A 2 -7.487 18.702 4.722 1.00 0.00 C ATOM 20 O LYS A 2 -7.363 19.927 4.710 1.00 0.00 O ATOM 21 CB LYS A 2 -9.900 18.955 5.516 1.00 0.00 C ATOM 22 CG LYS A 2 -10.470 19.366 4.149 1.00 0.00 C ATOM 23 CD LYS A 2 -11.127 18.198 3.400 1.00 0.00 C ATOM 24 CE LYS A 2 -11.783 18.662 2.092 1.00 0.00 C ATOM 25 NZ LYS A 2 -12.927 19.563 2.325 1.00 0.00 N ATOM 0 H LYS A 2 -8.595 18.403 7.500 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.954 17.146 4.907 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.680 18.444 6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.642 19.856 6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.204 20.159 4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.669 19.779 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.377 17.437 3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.877 17.732 4.039 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.041 19.173 1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.119 17.791 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.448 19.700 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.560 19.144 3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.581 20.482 2.668 1.00 0.00 H new ATOM 39 N SER A 3 -6.601 17.875 4.158 1.00 0.00 N ATOM 40 CA SER A 3 -5.343 18.302 3.562 1.00 0.00 C ATOM 41 C SER A 3 -4.946 17.325 2.455 1.00 0.00 C ATOM 42 O SER A 3 -5.598 16.298 2.267 1.00 0.00 O ATOM 43 CB SER A 3 -4.260 18.371 4.648 1.00 0.00 C ATOM 44 OG SER A 3 -4.660 19.223 5.701 1.00 0.00 O ATOM 0 H SER A 3 -6.748 16.867 4.105 1.00 0.00 H new ATOM 0 HA SER A 3 -5.456 19.293 3.123 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.064 17.372 5.037 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.327 18.733 4.215 1.00 0.00 H new ATOM 0 HG SER A 3 -3.957 19.252 6.383 1.00 0.00 H new ATOM 50 N THR A 4 -3.875 17.652 1.720 1.00 0.00 N ATOM 51 CA THR A 4 -3.385 16.833 0.621 1.00 0.00 C ATOM 52 C THR A 4 -3.007 15.431 1.112 1.00 0.00 C ATOM 53 O THR A 4 -2.390 15.282 2.166 1.00 0.00 O ATOM 54 CB THR A 4 -2.225 17.536 -0.104 1.00 0.00 C ATOM 55 OG1 THR A 4 -1.872 16.799 -1.257 1.00 0.00 O ATOM 56 CG2 THR A 4 -0.976 17.719 0.767 1.00 0.00 C ATOM 0 H THR A 4 -3.327 18.497 1.878 1.00 0.00 H new ATOM 0 HA THR A 4 -4.186 16.706 -0.107 1.00 0.00 H new ATOM 0 HB THR A 4 -2.584 18.532 -0.363 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.134 17.248 -1.719 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.200 18.221 0.189 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.226 18.322 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.613 16.744 1.092 1.00 0.00 H new ATOM 64 N THR A 5 -3.412 14.413 0.345 1.00 0.00 N ATOM 65 CA THR A 5 -3.208 13.003 0.643 1.00 0.00 C ATOM 66 C THR A 5 -2.407 12.368 -0.497 1.00 0.00 C ATOM 67 O THR A 5 -2.942 11.622 -1.316 1.00 0.00 O ATOM 68 CB THR A 5 -4.563 12.322 0.926 1.00 0.00 C ATOM 69 OG1 THR A 5 -4.395 10.922 1.001 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.665 12.648 -0.094 1.00 0.00 C ATOM 0 H THR A 5 -3.910 14.561 -0.533 1.00 0.00 H new ATOM 0 HA THR A 5 -2.620 12.869 1.551 1.00 0.00 H new ATOM 0 HB THR A 5 -4.900 12.728 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.260 10.498 1.182 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.582 12.127 0.182 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.846 13.723 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.349 12.325 -1.086 1.00 0.00 H new ATOM 78 N THR A 6 -1.103 12.666 -0.531 1.00 0.00 N ATOM 79 CA THR A 6 -0.164 12.140 -1.512 1.00 0.00 C ATOM 80 C THR A 6 0.002 10.620 -1.373 1.00 0.00 C ATOM 81 O THR A 6 -0.476 10.015 -0.413 1.00 0.00 O ATOM 82 CB THR A 6 1.184 12.860 -1.359 1.00 0.00 C ATOM 83 OG1 THR A 6 1.744 12.604 -0.086 1.00 0.00 O ATOM 84 CG2 THR A 6 1.058 14.373 -1.569 1.00 0.00 C ATOM 0 H THR A 6 -0.667 13.296 0.142 1.00 0.00 H new ATOM 0 HA THR A 6 -0.558 12.325 -2.511 1.00 0.00 H new ATOM 0 HB THR A 6 1.842 12.466 -2.134 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.603 13.069 -0.007 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.036 14.839 -1.451 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.680 14.571 -2.572 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.368 14.786 -0.833 1.00 0.00 H new ATOM 92 N ALA A 7 0.697 10.011 -2.342 1.00 0.00 N ATOM 93 CA ALA A 7 1.056 8.600 -2.325 1.00 0.00 C ATOM 94 C ALA A 7 1.889 8.269 -1.088 1.00 0.00 C ATOM 95 O ALA A 7 3.084 8.554 -1.059 1.00 0.00 O ATOM 96 CB ALA A 7 1.807 8.238 -3.608 1.00 0.00 C ATOM 0 H ALA A 7 1.029 10.501 -3.173 1.00 0.00 H new ATOM 0 HA ALA A 7 0.144 8.004 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.072 7.181 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.171 8.436 -4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.714 8.838 -3.681 1.00 0.00 H new ATOM 102 N CYS A 8 1.246 7.666 -0.080 1.00 0.00 N ATOM 103 CA CYS A 8 1.882 7.277 1.171 1.00 0.00 C ATOM 104 C CYS A 8 1.779 5.773 1.392 1.00 0.00 C ATOM 105 O CYS A 8 1.249 5.026 0.570 1.00 0.00 O ATOM 106 CB CYS A 8 1.268 8.045 2.346 1.00 0.00 C ATOM 107 SG CYS A 8 -0.356 7.451 2.901 1.00 0.00 S ATOM 0 H CYS A 8 0.253 7.434 -0.118 1.00 0.00 H new ATOM 0 HA CYS A 8 2.940 7.533 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.959 8.001 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.175 9.094 2.064 1.00 0.00 H new ATOM 112 N CYS A 9 2.331 5.366 2.532 1.00 0.00 N ATOM 113 CA CYS A 9 2.574 4.004 2.976 1.00 0.00 C ATOM 114 C CYS A 9 3.142 4.130 4.391 1.00 0.00 C ATOM 115 O CYS A 9 3.385 5.246 4.839 1.00 0.00 O ATOM 116 CB CYS A 9 3.587 3.368 2.013 1.00 0.00 C ATOM 117 SG CYS A 9 4.133 1.677 2.349 1.00 0.00 S ATOM 0 H CYS A 9 2.646 6.043 3.227 1.00 0.00 H new ATOM 0 HA CYS A 9 1.682 3.378 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.154 3.386 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.471 4.006 1.989 1.00 0.00 H new ATOM 122 N ASP A 10 3.379 3.026 5.104 1.00 0.00 N ATOM 123 CA ASP A 10 4.214 3.061 6.299 1.00 0.00 C ATOM 124 C ASP A 10 5.040 1.778 6.361 1.00 0.00 C ATOM 125 O ASP A 10 6.265 1.842 6.283 1.00 0.00 O ATOM 126 CB ASP A 10 3.356 3.301 7.550 1.00 0.00 C ATOM 127 CG ASP A 10 4.195 3.606 8.790 1.00 0.00 C ATOM 128 OD1 ASP A 10 5.116 2.856 9.105 1.00 0.00 O ATOM 129 OD2 ASP A 10 3.843 4.723 9.488 1.00 0.00 O ATOM 0 H ASP A 10 3.006 2.105 4.874 1.00 0.00 H new ATOM 0 HA ASP A 10 4.912 3.897 6.257 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.674 4.131 7.364 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.742 2.420 7.739 1.00 0.00 H new ATOM 135 N PHE A 11 4.378 0.619 6.479 1.00 0.00 N ATOM 136 CA PHE A 11 5.048 -0.673 6.562 1.00 0.00 C ATOM 137 C PHE A 11 5.204 -1.235 5.149 1.00 0.00 C ATOM 138 O PHE A 11 4.228 -1.708 4.564 1.00 0.00 O ATOM 139 CB PHE A 11 4.316 -1.658 7.496 1.00 0.00 C ATOM 140 CG PHE A 11 3.155 -1.127 8.317 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.374 -0.132 9.287 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.866 -1.666 8.147 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.315 0.301 10.102 1.00 0.00 C ATOM 144 CE2 PHE A 11 0.820 -1.271 8.996 1.00 0.00 C ATOM 145 CZ PHE A 11 1.042 -0.282 9.972 1.00 0.00 C ATOM 0 H PHE A 11 3.361 0.558 6.519 1.00 0.00 H new ATOM 0 HA PHE A 11 6.033 -0.531 7.007 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.946 -2.483 6.888 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.051 -2.074 8.185 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.357 0.299 9.405 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.681 -2.385 7.362 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.479 1.083 10.829 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.155 -1.726 8.900 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.236 0.029 10.620 1.00 0.00 H new ATOM 155 N CYS A 12 6.431 -1.176 4.614 1.00 0.00 N ATOM 156 CA CYS A 12 6.780 -1.643 3.282 1.00 0.00 C ATOM 157 C CYS A 12 7.809 -2.777 3.331 1.00 0.00 C ATOM 158 O CYS A 12 8.973 -2.557 3.000 1.00 0.00 O ATOM 159 CB CYS A 12 7.261 -0.470 2.426 1.00 0.00 C ATOM 160 SG CYS A 12 8.546 0.598 3.118 1.00 0.00 S ATOM 0 H CYS A 12 7.228 -0.788 5.119 1.00 0.00 H new ATOM 0 HA CYS A 12 5.887 -2.060 2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.630 -0.872 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.397 0.152 2.192 1.00 0.00 H new ATOM 165 N PRO A 13 7.402 -4.004 3.703 1.00 0.00 N ATOM 166 CA PRO A 13 8.250 -5.180 3.593 1.00 0.00 C ATOM 167 C PRO A 13 8.509 -5.524 2.123 1.00 0.00 C ATOM 168 O PRO A 13 7.745 -5.135 1.233 1.00 0.00 O ATOM 169 CB PRO A 13 7.495 -6.302 4.312 1.00 0.00 C ATOM 170 CG PRO A 13 6.034 -5.894 4.138 1.00 0.00 C ATOM 171 CD PRO A 13 6.093 -4.370 4.217 1.00 0.00 C ATOM 0 HA PRO A 13 9.231 -5.020 4.041 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.698 -7.276 3.867 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.774 -6.368 5.364 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.631 -6.234 3.184 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.401 -6.315 4.920 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.298 -3.915 3.626 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.964 -4.025 5.243 1.00 0.00 H new ATOM 179 N CYS A 14 9.617 -6.238 1.881 1.00 0.00 N ATOM 180 CA CYS A 14 10.119 -6.534 0.552 1.00 0.00 C ATOM 181 C CYS A 14 10.705 -7.943 0.485 1.00 0.00 C ATOM 182 O CYS A 14 10.994 -8.555 1.513 1.00 0.00 O ATOM 183 CB CYS A 14 11.222 -5.527 0.190 1.00 0.00 C ATOM 184 SG CYS A 14 10.931 -3.772 0.555 1.00 0.00 S ATOM 0 H CYS A 14 10.194 -6.629 2.626 1.00 0.00 H new ATOM 0 HA CYS A 14 9.287 -6.464 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.132 -5.829 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.418 -5.617 -0.878 1.00 0.00 H new ATOM 189 N THR A 15 10.932 -8.424 -0.742 1.00 0.00 N ATOM 190 CA THR A 15 11.728 -9.606 -1.020 1.00 0.00 C ATOM 191 C THR A 15 13.210 -9.223 -1.040 1.00 0.00 C ATOM 192 O THR A 15 13.549 -8.050 -1.199 1.00 0.00 O ATOM 193 CB THR A 15 11.315 -10.196 -2.377 1.00 0.00 C ATOM 194 OG1 THR A 15 11.508 -9.243 -3.402 1.00 0.00 O ATOM 195 CG2 THR A 15 9.855 -10.657 -2.378 1.00 0.00 C ATOM 0 H THR A 15 10.555 -7.986 -1.583 1.00 0.00 H new ATOM 0 HA THR A 15 11.562 -10.354 -0.245 1.00 0.00 H new ATOM 0 HB THR A 15 11.945 -11.067 -2.558 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.063 -9.632 -4.110 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.604 -11.068 -3.356 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.715 -11.424 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.205 -9.809 -2.163 1.00 0.00 H new ATOM 203 N ARG A 16 14.088 -10.224 -0.911 1.00 0.00 N ATOM 204 CA ARG A 16 15.529 -10.070 -1.085 1.00 0.00 C ATOM 205 C ARG A 16 15.963 -10.741 -2.391 1.00 0.00 C ATOM 206 O ARG A 16 17.035 -11.338 -2.465 1.00 0.00 O ATOM 207 CB ARG A 16 16.263 -10.672 0.119 1.00 0.00 C ATOM 208 CG ARG A 16 15.909 -9.949 1.424 1.00 0.00 C ATOM 209 CD ARG A 16 16.747 -10.503 2.583 1.00 0.00 C ATOM 210 NE ARG A 16 16.492 -9.787 3.842 1.00 0.00 N ATOM 211 CZ ARG A 16 15.363 -9.851 4.569 1.00 0.00 C ATOM 212 NH1 ARG A 16 14.338 -10.626 4.186 1.00 0.00 N ATOM 213 NH2 ARG A 16 15.261 -9.127 5.691 1.00 0.00 N ATOM 0 H ARG A 16 13.809 -11.177 -0.679 1.00 0.00 H new ATOM 0 HA ARG A 16 15.783 -9.012 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.009 -11.728 0.208 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.339 -10.616 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.088 -8.879 1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.848 -10.074 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.524 -11.562 2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.805 -10.429 2.332 1.00 0.00 H new ATOM 0 HE ARG A 16 17.238 -9.188 4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.408 -11.178 3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.488 -10.663 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.036 -8.534 5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.408 -9.169 6.249 1.00 0.00 H new ATOM 227 N SER A 17 15.119 -10.645 -3.424 1.00 0.00 N ATOM 228 CA SER A 17 15.354 -11.226 -4.730 1.00 0.00 C ATOM 229 C SER A 17 16.194 -10.293 -5.602 1.00 0.00 C ATOM 230 O SER A 17 16.639 -9.235 -5.159 1.00 0.00 O ATOM 231 CB SER A 17 13.998 -11.553 -5.363 1.00 0.00 C ATOM 232 OG SER A 17 13.134 -10.438 -5.344 1.00 0.00 O ATOM 0 H SER A 17 14.232 -10.145 -3.362 1.00 0.00 H new ATOM 0 HA SER A 17 15.929 -12.147 -4.635 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.146 -11.882 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.536 -12.382 -4.827 1.00 0.00 H new ATOM 0 HG SER A 17 13.427 -9.786 -6.014 1.00 0.00 H new ATOM 238 N ILE A 18 16.412 -10.721 -6.849 1.00 0.00 N ATOM 239 CA ILE A 18 17.228 -10.052 -7.847 1.00 0.00 C ATOM 240 C ILE A 18 16.384 -9.785 -9.104 1.00 0.00 C ATOM 241 O ILE A 18 16.244 -10.679 -9.936 1.00 0.00 O ATOM 242 CB ILE A 18 18.494 -10.898 -8.106 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.390 -10.320 -9.217 1.00 0.00 C ATOM 244 CG2 ILE A 18 18.247 -12.390 -8.395 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.850 -8.889 -8.925 1.00 0.00 C ATOM 0 H ILE A 18 16.001 -11.586 -7.199 1.00 0.00 H new ATOM 0 HA ILE A 18 17.568 -9.077 -7.499 1.00 0.00 H new ATOM 0 HB ILE A 18 19.009 -10.839 -7.147 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.264 -10.959 -9.342 1.00 0.00 H new ATOM 0 HG13 ILE A 18 18.846 -10.336 -10.161 1.00 0.00 H new ATOM 0 HG21 ILE A 18 19.201 -12.891 -8.562 1.00 0.00 H new ATOM 0 HG22 ILE A 18 17.741 -12.847 -7.544 1.00 0.00 H new ATOM 0 HG23 ILE A 18 17.624 -12.490 -9.284 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.478 -8.535 -9.742 1.00 0.00 H new ATOM 0 HD12 ILE A 18 18.980 -8.240 -8.828 1.00 0.00 H new ATOM 0 HD13 ILE A 18 20.420 -8.872 -7.996 1.00 0.00 H new ATOM 257 N PRO A 19 15.808 -8.582 -9.278 1.00 0.00 N ATOM 258 CA PRO A 19 15.812 -7.447 -8.361 1.00 0.00 C ATOM 259 C PRO A 19 14.814 -7.675 -7.217 1.00 0.00 C ATOM 260 O PRO A 19 13.935 -8.529 -7.331 1.00 0.00 O ATOM 261 CB PRO A 19 15.383 -6.257 -9.220 1.00 0.00 C ATOM 262 CG PRO A 19 14.431 -6.882 -10.237 1.00 0.00 C ATOM 263 CD PRO A 19 15.051 -8.258 -10.478 1.00 0.00 C ATOM 0 HA PRO A 19 16.786 -7.292 -7.897 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.888 -5.489 -8.625 1.00 0.00 H new ATOM 0 HB3 PRO A 19 16.236 -5.783 -9.706 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.416 -6.958 -9.847 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.377 -6.296 -11.154 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.279 -9.005 -10.664 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.699 -8.244 -11.354 1.00 0.00 H new ATOM 271 N PRO A 20 14.918 -6.915 -6.116 1.00 0.00 N ATOM 272 CA PRO A 20 13.974 -6.974 -5.011 1.00 0.00 C ATOM 273 C PRO A 20 12.685 -6.234 -5.378 1.00 0.00 C ATOM 274 O PRO A 20 12.713 -5.269 -6.142 1.00 0.00 O ATOM 275 CB PRO A 20 14.694 -6.295 -3.847 1.00 0.00 C ATOM 276 CG PRO A 20 15.545 -5.239 -4.551 1.00 0.00 C ATOM 277 CD PRO A 20 15.970 -5.950 -5.836 1.00 0.00 C ATOM 0 HA PRO A 20 13.681 -7.994 -4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.993 -5.847 -3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.306 -6.999 -3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.976 -4.333 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.404 -4.944 -3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.081 -5.242 -6.657 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.933 -6.445 -5.710 1.00 0.00 H new ATOM 285 N GLN A 21 11.556 -6.692 -4.826 1.00 0.00 N ATOM 286 CA GLN A 21 10.246 -6.086 -4.972 1.00 0.00 C ATOM 287 C GLN A 21 9.682 -5.817 -3.581 1.00 0.00 C ATOM 288 O GLN A 21 9.730 -6.692 -2.720 1.00 0.00 O ATOM 289 CB GLN A 21 9.333 -7.058 -5.722 1.00 0.00 C ATOM 290 CG GLN A 21 9.693 -7.162 -7.211 1.00 0.00 C ATOM 291 CD GLN A 21 9.973 -8.606 -7.609 1.00 0.00 C ATOM 292 OE1 GLN A 21 9.133 -9.264 -8.216 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.157 -9.102 -7.256 1.00 0.00 N ATOM 0 H GLN A 21 11.539 -7.529 -4.244 1.00 0.00 H new ATOM 0 HA GLN A 21 10.314 -5.152 -5.529 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.401 -8.045 -5.264 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.298 -6.731 -5.622 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.875 -6.767 -7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.569 -6.548 -7.420 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.825 -8.518 -6.752 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.396 -10.066 -7.489 1.00 0.00 H new ATOM 302 N CYS A 22 9.138 -4.613 -3.377 1.00 0.00 N ATOM 303 CA CYS A 22 8.488 -4.181 -2.149 1.00 0.00 C ATOM 304 C CYS A 22 6.984 -4.043 -2.367 1.00 0.00 C ATOM 305 O CYS A 22 6.528 -3.771 -3.480 1.00 0.00 O ATOM 306 CB CYS A 22 9.072 -2.850 -1.666 1.00 0.00 C ATOM 307 SG CYS A 22 10.839 -2.856 -1.275 1.00 0.00 S ATOM 0 H CYS A 22 9.142 -3.889 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 22 8.668 -4.936 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.892 -2.097 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.524 -2.537 -0.777 1.00 0.00 H new ATOM 312 N GLN A 23 6.223 -4.215 -1.279 1.00 0.00 N ATOM 313 CA GLN A 23 4.788 -3.976 -1.240 1.00 0.00 C ATOM 314 C GLN A 23 4.436 -3.295 0.080 1.00 0.00 C ATOM 315 O GLN A 23 5.122 -3.500 1.077 1.00 0.00 O ATOM 316 CB GLN A 23 4.046 -5.307 -1.416 1.00 0.00 C ATOM 317 CG GLN A 23 2.525 -5.124 -1.318 1.00 0.00 C ATOM 318 CD GLN A 23 1.770 -6.275 -1.975 1.00 0.00 C ATOM 319 OE1 GLN A 23 1.121 -7.072 -1.301 1.00 0.00 O ATOM 320 NE2 GLN A 23 1.855 -6.356 -3.304 1.00 0.00 N ATOM 0 H GLN A 23 6.602 -4.531 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 23 4.482 -3.317 -2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.299 -5.740 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.378 -6.013 -0.654 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.235 -5.051 -0.270 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.241 -4.185 -1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.406 -5.672 -3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.369 -7.102 -3.802 1.00 0.00 H new ATOM 329 N CYS A 24 3.350 -2.513 0.080 1.00 0.00 N ATOM 330 CA CYS A 24 2.890 -1.722 1.212 1.00 0.00 C ATOM 331 C CYS A 24 1.703 -2.445 1.828 1.00 0.00 C ATOM 332 O CYS A 24 0.692 -2.678 1.168 1.00 0.00 O ATOM 333 CB CYS A 24 2.520 -0.313 0.742 1.00 0.00 C ATOM 334 SG CYS A 24 3.975 0.744 0.528 1.00 0.00 S ATOM 0 H CYS A 24 2.751 -2.415 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 24 3.672 -1.613 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.979 -0.378 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.845 0.144 1.466 1.00 0.00 H new ATOM 339 N THR A 25 1.879 -2.840 3.092 1.00 0.00 N ATOM 340 CA THR A 25 1.038 -3.811 3.776 1.00 0.00 C ATOM 341 C THR A 25 0.147 -3.151 4.825 1.00 0.00 C ATOM 342 O THR A 25 -0.434 -3.845 5.659 1.00 0.00 O ATOM 343 CB THR A 25 1.930 -4.896 4.396 1.00 0.00 C ATOM 344 OG1 THR A 25 2.898 -4.321 5.252 1.00 0.00 O ATOM 345 CG2 THR A 25 2.622 -5.712 3.302 1.00 0.00 C ATOM 0 H THR A 25 2.632 -2.480 3.679 1.00 0.00 H new ATOM 0 HA THR A 25 0.366 -4.270 3.051 1.00 0.00 H new ATOM 0 HB THR A 25 1.295 -5.559 4.983 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.455 -5.029 5.638 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.250 -6.476 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.870 -6.189 2.673 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.240 -5.053 2.692 1.00 0.00 H new ATOM 353 N ASP A 26 -0.006 -1.823 4.766 1.00 0.00 N ATOM 354 CA ASP A 26 -1.007 -1.117 5.529 1.00 0.00 C ATOM 355 C ASP A 26 -2.403 -1.523 5.058 1.00 0.00 C ATOM 356 O ASP A 26 -2.594 -1.923 3.908 1.00 0.00 O ATOM 357 CB ASP A 26 -0.786 0.382 5.363 1.00 0.00 C ATOM 358 CG ASP A 26 0.527 0.820 6.008 1.00 0.00 C ATOM 359 OD1 ASP A 26 1.582 0.722 5.382 1.00 0.00 O ATOM 360 OD2 ASP A 26 0.417 1.273 7.288 1.00 0.00 O ATOM 0 H ASP A 26 0.570 -1.218 4.181 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.923 -1.372 6.585 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.776 0.636 4.303 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.615 0.927 5.814 1.00 0.00 H new ATOM 366 N VAL A 27 -3.366 -1.426 5.976 1.00 0.00 N ATOM 367 CA VAL A 27 -4.752 -1.831 5.782 1.00 0.00 C ATOM 368 C VAL A 27 -5.628 -0.689 6.295 1.00 0.00 C ATOM 369 O VAL A 27 -5.525 -0.307 7.459 1.00 0.00 O ATOM 370 CB VAL A 27 -5.025 -3.165 6.503 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.461 -3.639 6.253 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.065 -4.259 6.013 1.00 0.00 C ATOM 0 H VAL A 27 -3.192 -1.049 6.908 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.977 -2.010 4.731 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.874 -2.990 7.568 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.628 -4.582 6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.161 -2.891 6.625 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.616 -3.781 5.184 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.278 -5.191 6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.198 -4.407 4.941 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.037 -3.957 6.213 1.00 0.00 H new ATOM 382 N ARG A 28 -6.443 -0.107 5.409 1.00 0.00 N ATOM 383 CA ARG A 28 -7.073 1.197 5.594 1.00 0.00 C ATOM 384 C ARG A 28 -8.300 1.290 4.676 1.00 0.00 C ATOM 385 O ARG A 28 -8.783 0.271 4.184 1.00 0.00 O ATOM 386 CB ARG A 28 -6.014 2.290 5.315 1.00 0.00 C ATOM 387 CG ARG A 28 -5.534 2.986 6.599 1.00 0.00 C ATOM 388 CD ARG A 28 -6.555 3.988 7.155 1.00 0.00 C ATOM 389 NE ARG A 28 -6.734 5.137 6.256 1.00 0.00 N ATOM 390 CZ ARG A 28 -5.893 6.181 6.142 1.00 0.00 C ATOM 391 NH1 ARG A 28 -4.805 6.287 6.919 1.00 0.00 N ATOM 392 NH2 ARG A 28 -6.152 7.131 5.235 1.00 0.00 N ATOM 0 H ARG A 28 -6.687 -0.545 4.521 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.430 1.339 6.614 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.160 1.842 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.434 3.034 4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.323 2.232 7.357 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.597 3.505 6.396 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.512 3.488 7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.225 4.339 8.133 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.567 5.143 5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.602 5.568 7.613 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.181 7.087 6.816 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.978 7.058 4.641 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.523 7.928 5.138 1.00 0.00 H new ATOM 406 N GLU A 29 -8.807 2.506 4.433 1.00 0.00 N ATOM 407 CA GLU A 29 -9.835 2.775 3.444 1.00 0.00 C ATOM 408 C GLU A 29 -9.225 2.648 2.037 1.00 0.00 C ATOM 409 O GLU A 29 -8.354 1.808 1.820 1.00 0.00 O ATOM 410 CB GLU A 29 -10.418 4.164 3.754 1.00 0.00 C ATOM 411 CG GLU A 29 -11.866 4.357 3.294 1.00 0.00 C ATOM 412 CD GLU A 29 -12.844 3.410 3.985 1.00 0.00 C ATOM 413 OE1 GLU A 29 -13.334 2.482 3.346 1.00 0.00 O ATOM 414 OE2 GLU A 29 -13.116 3.678 5.294 1.00 0.00 O ATOM 0 H GLU A 29 -8.501 3.341 4.934 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.655 2.057 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.365 4.336 4.829 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.794 4.921 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.168 5.386 3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.922 4.205 2.216 1.00 0.00 H new ATOM 422 N LYS A 30 -9.659 3.464 1.071 1.00 0.00 N ATOM 423 CA LYS A 30 -9.230 3.331 -0.313 1.00 0.00 C ATOM 424 C LYS A 30 -7.718 3.534 -0.434 1.00 0.00 C ATOM 425 O LYS A 30 -7.093 4.191 0.398 1.00 0.00 O ATOM 426 CB LYS A 30 -9.965 4.334 -1.206 1.00 0.00 C ATOM 427 CG LYS A 30 -11.500 4.268 -1.099 1.00 0.00 C ATOM 428 CD LYS A 30 -12.089 5.620 -0.674 1.00 0.00 C ATOM 429 CE LYS A 30 -13.622 5.564 -0.665 1.00 0.00 C ATOM 430 NZ LYS A 30 -14.211 6.839 -0.215 1.00 0.00 N ATOM 0 H LYS A 30 -10.314 4.229 1.231 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.475 2.322 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.637 5.341 -0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.676 4.160 -2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.921 3.972 -2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.784 3.502 -0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.724 5.886 0.318 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.752 6.400 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.984 5.329 -1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.953 4.759 -0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.248 6.764 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.885 7.050 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.915 7.603 -0.855 1.00 0.00 H new ATOM 444 N CYS A 31 -7.141 2.944 -1.481 1.00 0.00 N ATOM 445 CA CYS A 31 -5.711 2.926 -1.714 1.00 0.00 C ATOM 446 C CYS A 31 -5.241 4.266 -2.285 1.00 0.00 C ATOM 447 O CYS A 31 -6.052 5.107 -2.673 1.00 0.00 O ATOM 448 CB CYS A 31 -5.372 1.771 -2.653 1.00 0.00 C ATOM 449 SG CYS A 31 -5.681 0.105 -1.996 1.00 0.00 S ATOM 0 H CYS A 31 -7.673 2.457 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.188 2.776 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.947 1.892 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.319 1.845 -2.925 1.00 0.00 H new ATOM 454 N HIS A 32 -3.918 4.461 -2.327 1.00 0.00 N ATOM 455 CA HIS A 32 -3.305 5.706 -2.756 1.00 0.00 C ATOM 456 C HIS A 32 -3.111 5.780 -4.268 1.00 0.00 C ATOM 457 O HIS A 32 -3.307 4.807 -4.992 1.00 0.00 O ATOM 458 CB HIS A 32 -2.004 5.976 -1.998 1.00 0.00 C ATOM 459 CG HIS A 32 -0.903 4.955 -2.129 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.195 5.116 -2.958 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.746 3.773 -1.460 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.992 4.056 -2.744 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.458 3.215 -1.844 1.00 0.00 N ATOM 0 H HIS A 32 -3.242 3.745 -2.059 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.005 6.503 -2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.613 6.938 -2.330 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.245 6.078 -0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.443 3.349 -0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.942 3.900 -3.234 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.861 2.339 -1.510 1.00 0.00 H new ATOM 472 N SER A 33 -2.712 6.973 -4.718 1.00 0.00 N ATOM 473 CA SER A 33 -2.532 7.333 -6.120 1.00 0.00 C ATOM 474 C SER A 33 -1.535 6.421 -6.841 1.00 0.00 C ATOM 475 O SER A 33 -1.708 6.127 -8.022 1.00 0.00 O ATOM 476 CB SER A 33 -2.105 8.799 -6.212 1.00 0.00 C ATOM 477 OG SER A 33 -2.036 9.218 -7.558 1.00 0.00 O ATOM 0 H SER A 33 -2.498 7.744 -4.086 1.00 0.00 H new ATOM 0 HA SER A 33 -3.486 7.196 -6.629 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.814 9.424 -5.668 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.133 8.930 -5.736 1.00 0.00 H new ATOM 0 HG SER A 33 -1.763 10.158 -7.594 1.00 0.00 H new ATOM 483 N ALA A 34 -0.501 5.967 -6.123 1.00 0.00 N ATOM 484 CA ALA A 34 0.584 5.162 -6.672 1.00 0.00 C ATOM 485 C ALA A 34 0.430 3.712 -6.219 1.00 0.00 C ATOM 486 O ALA A 34 1.393 3.064 -5.813 1.00 0.00 O ATOM 487 CB ALA A 34 1.928 5.749 -6.240 1.00 0.00 C ATOM 0 H ALA A 34 -0.398 6.155 -5.126 1.00 0.00 H new ATOM 0 HA ALA A 34 0.545 5.178 -7.761 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.737 5.146 -6.651 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.014 6.771 -6.608 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.992 5.749 -5.152 1.00 0.00 H new ATOM 493 N CYS A 35 -0.807 3.218 -6.301 1.00 0.00 N ATOM 494 CA CYS A 35 -1.187 1.854 -5.995 1.00 0.00 C ATOM 495 C CYS A 35 -2.344 1.498 -6.924 1.00 0.00 C ATOM 496 O CYS A 35 -3.404 2.116 -6.861 1.00 0.00 O ATOM 497 CB CYS A 35 -1.542 1.746 -4.512 1.00 0.00 C ATOM 498 SG CYS A 35 -2.300 0.194 -3.981 1.00 0.00 S ATOM 0 H CYS A 35 -1.599 3.789 -6.596 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.377 1.144 -6.162 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.633 1.899 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.221 2.561 -4.263 1.00 0.00 H new ATOM 503 N LYS A 36 -2.103 0.536 -7.819 1.00 0.00 N ATOM 504 CA LYS A 36 -2.904 0.290 -9.008 1.00 0.00 C ATOM 505 C LYS A 36 -3.780 -0.940 -8.817 1.00 0.00 C ATOM 506 O LYS A 36 -4.931 -0.957 -9.250 1.00 0.00 O ATOM 507 CB LYS A 36 -1.947 0.058 -10.177 1.00 0.00 C ATOM 508 CG LYS A 36 -1.145 1.322 -10.504 1.00 0.00 C ATOM 509 CD LYS A 36 -0.204 1.036 -11.675 1.00 0.00 C ATOM 510 CE LYS A 36 0.696 2.243 -11.954 1.00 0.00 C ATOM 511 NZ LYS A 36 1.601 1.980 -13.086 1.00 0.00 N ATOM 0 H LYS A 36 -1.319 -0.110 -7.728 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.553 1.144 -9.200 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.263 -0.755 -9.933 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.512 -0.253 -11.055 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.820 2.140 -10.757 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.573 1.639 -9.632 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.409 0.163 -11.450 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.786 0.796 -12.565 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.081 3.116 -12.171 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.280 2.478 -11.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.199 2.814 -13.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.203 1.161 -12.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.041 1.779 -13.939 1.00 0.00 H new ATOM 525 N SER A 37 -3.235 -1.940 -8.124 1.00 0.00 N ATOM 526 CA SER A 37 -3.969 -3.113 -7.693 1.00 0.00 C ATOM 527 C SER A 37 -4.259 -2.917 -6.213 1.00 0.00 C ATOM 528 O SER A 37 -3.360 -2.949 -5.374 1.00 0.00 O ATOM 529 CB SER A 37 -3.160 -4.381 -7.952 1.00 0.00 C ATOM 530 OG SER A 37 -3.947 -5.527 -7.703 1.00 0.00 O ATOM 0 H SER A 37 -2.254 -1.951 -7.845 1.00 0.00 H new ATOM 0 HA SER A 37 -4.899 -3.231 -8.249 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.808 -4.391 -8.984 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.277 -4.393 -7.314 1.00 0.00 H new ATOM 0 HG SER A 37 -3.416 -6.332 -7.875 1.00 0.00 H new ATOM 536 N CYS A 38 -5.538 -2.671 -5.938 1.00 0.00 N ATOM 537 CA CYS A 38 -6.115 -2.450 -4.624 1.00 0.00 C ATOM 538 C CYS A 38 -7.132 -3.564 -4.395 1.00 0.00 C ATOM 539 O CYS A 38 -7.960 -3.834 -5.263 1.00 0.00 O ATOM 540 CB CYS A 38 -6.773 -1.068 -4.577 1.00 0.00 C ATOM 541 SG CYS A 38 -7.382 -0.518 -2.959 1.00 0.00 S ATOM 0 H CYS A 38 -6.239 -2.618 -6.677 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.358 -2.472 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.052 -0.334 -4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.609 -1.064 -5.276 1.00 0.00 H new ATOM 546 N LEU A 39 -7.024 -4.233 -3.248 1.00 0.00 N ATOM 547 CA LEU A 39 -7.777 -5.433 -2.904 1.00 0.00 C ATOM 548 C LEU A 39 -8.286 -5.278 -1.477 1.00 0.00 C ATOM 549 O LEU A 39 -7.621 -4.645 -0.662 1.00 0.00 O ATOM 550 CB LEU A 39 -6.853 -6.657 -3.010 1.00 0.00 C ATOM 551 CG LEU A 39 -7.441 -7.881 -3.728 1.00 0.00 C ATOM 552 CD1 LEU A 39 -8.769 -8.348 -3.129 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.575 -7.632 -5.235 1.00 0.00 C ATOM 0 H LEU A 39 -6.386 -3.942 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.618 -5.571 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.943 -6.357 -3.530 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.561 -6.956 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.730 -8.693 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.132 -9.215 -3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.621 -8.618 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.501 -7.543 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.994 -8.517 -5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.234 -6.781 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.593 -7.421 -5.658 1.00 0.00 H new ATOM 565 N CYS A 40 -9.454 -5.850 -1.172 1.00 0.00 N ATOM 566 CA CYS A 40 -10.119 -5.677 0.110 1.00 0.00 C ATOM 567 C CYS A 40 -10.639 -7.008 0.634 1.00 0.00 C ATOM 568 O CYS A 40 -10.859 -7.941 -0.137 1.00 0.00 O ATOM 569 CB CYS A 40 -11.269 -4.669 -0.027 1.00 0.00 C ATOM 570 SG CYS A 40 -10.971 -3.181 -1.031 1.00 0.00 S ATOM 0 H CYS A 40 -9.965 -6.451 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.394 -5.291 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.126 -5.193 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.554 -4.347 0.974 1.00 0.00 H new ATOM 575 N THR A 41 -10.839 -7.079 1.956 1.00 0.00 N ATOM 576 CA THR A 41 -11.371 -8.270 2.605 1.00 0.00 C ATOM 577 C THR A 41 -12.900 -8.263 2.549 1.00 0.00 C ATOM 578 O THR A 41 -13.520 -7.203 2.471 1.00 0.00 O ATOM 579 CB THR A 41 -10.831 -8.414 4.038 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.245 -9.651 4.581 1.00 0.00 O ATOM 581 CG2 THR A 41 -11.284 -7.298 4.983 1.00 0.00 C ATOM 0 H THR A 41 -10.636 -6.313 2.598 1.00 0.00 H new ATOM 0 HA THR A 41 -11.029 -9.151 2.061 1.00 0.00 H new ATOM 0 HB THR A 41 -9.746 -8.353 3.957 1.00 0.00 H new ATOM 0 HG1 THR A 41 -11.760 -9.493 5.400 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.864 -7.468 5.974 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.939 -6.337 4.602 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.372 -7.294 5.046 1.00 0.00 H new ATOM 589 N ARG A 42 -13.495 -9.461 2.603 1.00 0.00 N ATOM 590 CA ARG A 42 -14.934 -9.670 2.633 1.00 0.00 C ATOM 591 C ARG A 42 -15.479 -9.707 4.067 1.00 0.00 C ATOM 592 O ARG A 42 -16.634 -10.073 4.274 1.00 0.00 O ATOM 593 CB ARG A 42 -15.274 -10.948 1.855 1.00 0.00 C ATOM 594 CG ARG A 42 -14.667 -12.215 2.472 1.00 0.00 C ATOM 595 CD ARG A 42 -15.172 -13.477 1.763 1.00 0.00 C ATOM 596 NE ARG A 42 -14.819 -13.480 0.337 1.00 0.00 N ATOM 597 CZ ARG A 42 -15.250 -14.383 -0.560 1.00 0.00 C ATOM 598 NH1 ARG A 42 -16.008 -15.421 -0.178 1.00 0.00 N ATOM 599 NH2 ARG A 42 -14.919 -14.244 -1.851 1.00 0.00 N ATOM 0 H ARG A 42 -12.966 -10.333 2.627 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.423 -8.824 2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.357 -11.059 1.808 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.919 -10.846 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.580 -12.169 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.921 -12.264 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.748 -14.358 2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -16.255 -13.545 1.870 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.200 -12.741 0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -16.264 -15.532 0.803 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.329 -16.100 -0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.343 -13.456 -2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.243 -14.926 -2.537 1.00 0.00 H new ATOM 613 N SER A 43 -14.655 -9.334 5.055 1.00 0.00 N ATOM 614 CA SER A 43 -15.014 -9.297 6.458 1.00 0.00 C ATOM 615 C SER A 43 -15.994 -8.157 6.745 1.00 0.00 C ATOM 616 O SER A 43 -16.368 -7.405 5.845 1.00 0.00 O ATOM 617 CB SER A 43 -13.732 -9.123 7.278 1.00 0.00 C ATOM 618 OG SER A 43 -12.784 -10.117 6.943 1.00 0.00 O ATOM 0 H SER A 43 -13.693 -9.043 4.883 1.00 0.00 H new ATOM 0 HA SER A 43 -15.511 -10.228 6.732 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.310 -8.135 7.096 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.964 -9.179 8.341 1.00 0.00 H new ATOM 0 HG SER A 43 -11.972 -9.988 7.476 1.00 0.00 H new ATOM 624 N PHE A 44 -16.383 -8.022 8.017 1.00 0.00 N ATOM 625 CA PHE A 44 -17.168 -6.909 8.523 1.00 0.00 C ATOM 626 C PHE A 44 -16.358 -6.212 9.624 1.00 0.00 C ATOM 627 O PHE A 44 -16.103 -6.835 10.653 1.00 0.00 O ATOM 628 CB PHE A 44 -18.507 -7.416 9.066 1.00 0.00 C ATOM 629 CG PHE A 44 -19.364 -6.300 9.629 1.00 0.00 C ATOM 630 CD1 PHE A 44 -20.038 -5.423 8.758 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.460 -6.114 11.021 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.801 -4.362 9.278 1.00 0.00 C ATOM 633 CE2 PHE A 44 -20.227 -5.057 11.539 1.00 0.00 C ATOM 634 CZ PHE A 44 -20.897 -4.180 10.668 1.00 0.00 C ATOM 0 H PHE A 44 -16.150 -8.706 8.737 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.382 -6.199 7.724 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -19.051 -7.921 8.268 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.323 -8.157 9.844 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.969 -5.565 7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.943 -6.785 11.692 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.313 -3.687 8.609 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -20.302 -4.918 12.607 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.485 -3.367 11.067 1.00 0.00 H new ATOM 644 N PRO A 45 -15.940 -4.946 9.442 1.00 0.00 N ATOM 645 CA PRO A 45 -16.130 -4.131 8.250 1.00 0.00 C ATOM 646 C PRO A 45 -15.228 -4.639 7.116 1.00 0.00 C ATOM 647 O PRO A 45 -14.157 -5.182 7.387 1.00 0.00 O ATOM 648 CB PRO A 45 -15.721 -2.717 8.674 1.00 0.00 C ATOM 649 CG PRO A 45 -14.650 -2.967 9.733 1.00 0.00 C ATOM 650 CD PRO A 45 -15.168 -4.221 10.437 1.00 0.00 C ATOM 0 HA PRO A 45 -17.154 -4.165 7.879 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.331 -2.142 7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.565 -2.158 9.079 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.668 -3.128 9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.554 -2.126 10.420 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.343 -4.828 10.810 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.786 -3.960 11.296 1.00 0.00 H new ATOM 658 N PRO A 46 -15.622 -4.454 5.845 1.00 0.00 N ATOM 659 CA PRO A 46 -14.734 -4.665 4.715 1.00 0.00 C ATOM 660 C PRO A 46 -13.717 -3.521 4.695 1.00 0.00 C ATOM 661 O PRO A 46 -14.074 -2.370 4.945 1.00 0.00 O ATOM 662 CB PRO A 46 -15.641 -4.656 3.484 1.00 0.00 C ATOM 663 CG PRO A 46 -16.769 -3.707 3.892 1.00 0.00 C ATOM 664 CD PRO A 46 -16.902 -3.928 5.402 1.00 0.00 C ATOM 0 HA PRO A 46 -14.173 -5.598 4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.115 -4.300 2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -16.017 -5.653 3.253 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.524 -2.671 3.659 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.697 -3.940 3.370 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -17.138 -2.995 5.913 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.709 -4.626 5.624 1.00 0.00 H new ATOM 672 N GLN A 47 -12.444 -3.844 4.445 1.00 0.00 N ATOM 673 CA GLN A 47 -11.339 -2.904 4.573 1.00 0.00 C ATOM 674 C GLN A 47 -10.250 -3.283 3.569 1.00 0.00 C ATOM 675 O GLN A 47 -10.088 -4.462 3.251 1.00 0.00 O ATOM 676 CB GLN A 47 -10.853 -2.907 6.030 1.00 0.00 C ATOM 677 CG GLN A 47 -9.952 -1.713 6.354 1.00 0.00 C ATOM 678 CD GLN A 47 -9.607 -1.647 7.842 1.00 0.00 C ATOM 679 OE1 GLN A 47 -10.343 -2.149 8.688 1.00 0.00 O ATOM 680 NE2 GLN A 47 -8.478 -1.023 8.172 1.00 0.00 N ATOM 0 H GLN A 47 -12.155 -4.775 4.146 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.646 -1.884 4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.715 -2.898 6.696 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -10.309 -3.831 6.225 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.034 -1.782 5.771 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.450 -0.791 6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.889 -0.617 7.445 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.202 -0.951 9.151 1.00 0.00 H new ATOM 689 N CYS A 48 -9.558 -2.278 3.020 1.00 0.00 N ATOM 690 CA CYS A 48 -8.783 -2.408 1.798 1.00 0.00 C ATOM 691 C CYS A 48 -7.276 -2.305 2.042 1.00 0.00 C ATOM 692 O CYS A 48 -6.830 -1.868 3.100 1.00 0.00 O ATOM 693 CB CYS A 48 -9.290 -1.378 0.790 1.00 0.00 C ATOM 694 SG CYS A 48 -11.015 -1.599 0.277 1.00 0.00 S ATOM 0 H CYS A 48 -9.525 -1.342 3.424 1.00 0.00 H new ATOM 0 HA CYS A 48 -8.927 -3.408 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.179 -0.383 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.655 -1.414 -0.095 1.00 0.00 H new ATOM 699 N ARG A 49 -6.508 -2.767 1.049 1.00 0.00 N ATOM 700 CA ARG A 49 -5.077 -3.028 1.092 1.00 0.00 C ATOM 701 C ARG A 49 -4.517 -2.867 -0.322 1.00 0.00 C ATOM 702 O ARG A 49 -5.227 -3.058 -1.306 1.00 0.00 O ATOM 703 CB ARG A 49 -4.864 -4.462 1.593 1.00 0.00 C ATOM 704 CG ARG A 49 -3.405 -4.928 1.530 1.00 0.00 C ATOM 705 CD ARG A 49 -3.251 -6.358 2.060 1.00 0.00 C ATOM 706 NE ARG A 49 -4.004 -7.340 1.263 1.00 0.00 N ATOM 707 CZ ARG A 49 -3.794 -7.648 -0.031 1.00 0.00 C ATOM 708 NH1 ARG A 49 -2.778 -7.115 -0.724 1.00 0.00 N ATOM 709 NH2 ARG A 49 -4.625 -8.502 -0.641 1.00 0.00 N ATOM 0 H ARG A 49 -6.904 -2.981 0.134 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.567 -2.335 1.761 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.214 -4.533 2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.478 -5.139 1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.050 -4.880 0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.780 -4.253 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.195 -6.629 2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.592 -6.397 3.095 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.759 -7.836 1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.141 -6.459 -0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.642 -7.366 -1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.405 -8.910 -0.126 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.478 -8.744 -1.621 1.00 0.00 H new ATOM 723 N CYS A 50 -3.223 -2.551 -0.418 1.00 0.00 N ATOM 724 CA CYS A 50 -2.490 -2.498 -1.671 1.00 0.00 C ATOM 725 C CYS A 50 -1.895 -3.867 -1.993 1.00 0.00 C ATOM 726 O CYS A 50 -1.145 -4.425 -1.194 1.00 0.00 O ATOM 727 CB CYS A 50 -1.399 -1.427 -1.573 1.00 0.00 C ATOM 728 SG CYS A 50 -2.020 0.231 -1.943 1.00 0.00 S ATOM 0 H CYS A 50 -2.650 -2.321 0.394 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.167 -2.233 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.974 -1.437 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.592 -1.671 -2.263 1.00 0.00 H new ATOM 733 N TYR A 51 -2.203 -4.372 -3.194 1.00 0.00 N ATOM 734 CA TYR A 51 -1.578 -5.548 -3.790 1.00 0.00 C ATOM 735 C TYR A 51 -0.622 -5.107 -4.910 1.00 0.00 C ATOM 736 O TYR A 51 -0.281 -5.896 -5.789 1.00 0.00 O ATOM 737 CB TYR A 51 -2.674 -6.477 -4.344 1.00 0.00 C ATOM 738 CG TYR A 51 -2.476 -7.968 -4.126 1.00 0.00 C ATOM 739 CD1 TYR A 51 -1.194 -8.543 -4.020 1.00 0.00 C ATOM 740 CD2 TYR A 51 -3.609 -8.792 -4.018 1.00 0.00 C ATOM 741 CE1 TYR A 51 -1.054 -9.897 -3.673 1.00 0.00 C ATOM 742 CE2 TYR A 51 -3.473 -10.146 -3.674 1.00 0.00 C ATOM 743 CZ TYR A 51 -2.195 -10.692 -3.469 1.00 0.00 C ATOM 744 OH TYR A 51 -2.061 -11.991 -3.074 1.00 0.00 O ATOM 0 H TYR A 51 -2.917 -3.957 -3.792 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.005 -6.090 -3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.624 -6.190 -3.893 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.763 -6.298 -5.416 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.317 -7.941 -4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.591 -8.381 -4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.069 -10.327 -3.563 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.350 -10.767 -3.567 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.948 -12.397 -2.978 1.00 0.00 H new ATOM 754 N ASP A 52 -0.199 -3.838 -4.879 1.00 0.00 N ATOM 755 CA ASP A 52 0.667 -3.233 -5.870 1.00 0.00 C ATOM 756 C ASP A 52 2.129 -3.543 -5.538 1.00 0.00 C ATOM 757 O ASP A 52 2.485 -3.701 -4.372 1.00 0.00 O ATOM 758 CB ASP A 52 0.374 -1.729 -5.885 1.00 0.00 C ATOM 759 CG ASP A 52 1.170 -0.990 -6.953 1.00 0.00 C ATOM 760 OD1 ASP A 52 0.642 -0.744 -8.035 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.437 -0.633 -6.603 1.00 0.00 O ATOM 0 H ASP A 52 -0.464 -3.192 -4.135 1.00 0.00 H new ATOM 0 HA ASP A 52 0.482 -3.637 -6.865 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.691 -1.571 -6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.606 -1.307 -4.907 1.00 0.00 H new ATOM 767 N ILE A 53 2.966 -3.629 -6.577 1.00 0.00 N ATOM 768 CA ILE A 53 4.398 -3.865 -6.474 1.00 0.00 C ATOM 769 C ILE A 53 5.130 -2.573 -6.840 1.00 0.00 C ATOM 770 O ILE A 53 4.796 -1.939 -7.841 1.00 0.00 O ATOM 771 CB ILE A 53 4.801 -5.006 -7.430 1.00 0.00 C ATOM 772 CG1 ILE A 53 4.057 -6.327 -7.151 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.320 -5.228 -7.407 1.00 0.00 C ATOM 774 CD1 ILE A 53 4.433 -6.986 -5.819 1.00 0.00 C ATOM 0 H ILE A 53 2.649 -3.532 -7.542 1.00 0.00 H new ATOM 0 HA ILE A 53 4.665 -4.157 -5.458 1.00 0.00 H new ATOM 0 HB ILE A 53 4.501 -4.686 -8.428 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.984 -6.136 -7.160 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.263 -7.026 -7.961 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.580 -6.038 -8.089 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.826 -4.314 -7.719 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.634 -5.490 -6.397 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.867 -7.909 -5.697 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.500 -7.211 -5.812 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.200 -6.307 -4.999 1.00 0.00 H new ATOM 786 N THR A 54 6.148 -2.209 -6.053 1.00 0.00 N ATOM 787 CA THR A 54 7.133 -1.196 -6.412 1.00 0.00 C ATOM 788 C THR A 54 8.504 -1.677 -5.963 1.00 0.00 C ATOM 789 O THR A 54 8.615 -2.385 -4.969 1.00 0.00 O ATOM 790 CB THR A 54 6.839 0.154 -5.742 1.00 0.00 C ATOM 791 OG1 THR A 54 6.595 -0.013 -4.359 1.00 0.00 O ATOM 792 CG2 THR A 54 5.638 0.858 -6.368 1.00 0.00 C ATOM 0 H THR A 54 6.309 -2.620 -5.134 1.00 0.00 H new ATOM 0 HA THR A 54 7.095 -1.050 -7.492 1.00 0.00 H new ATOM 0 HB THR A 54 7.724 0.772 -5.894 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.398 0.232 -3.853 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.469 1.808 -5.861 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.833 1.040 -7.425 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.754 0.229 -6.265 1.00 0.00 H new ATOM 800 N ASP A 55 9.556 -1.251 -6.663 1.00 0.00 N ATOM 801 CA ASP A 55 10.927 -1.458 -6.223 1.00 0.00 C ATOM 802 C ASP A 55 11.198 -0.702 -4.919 1.00 0.00 C ATOM 803 O ASP A 55 11.932 -1.184 -4.059 1.00 0.00 O ATOM 804 CB ASP A 55 11.877 -0.974 -7.322 1.00 0.00 C ATOM 805 CG ASP A 55 11.735 -1.800 -8.596 1.00 0.00 C ATOM 806 OD1 ASP A 55 11.160 -1.312 -9.567 1.00 0.00 O ATOM 807 OD2 ASP A 55 12.271 -3.053 -8.560 1.00 0.00 O ATOM 0 H ASP A 55 9.477 -0.753 -7.550 1.00 0.00 H new ATOM 0 HA ASP A 55 11.089 -2.519 -6.035 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.673 0.074 -7.543 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.905 -1.030 -6.965 1.00 0.00 H new ATOM 813 N PHE A 56 10.611 0.492 -4.807 1.00 0.00 N ATOM 814 CA PHE A 56 10.839 1.466 -3.749 1.00 0.00 C ATOM 815 C PHE A 56 9.697 1.451 -2.729 1.00 0.00 C ATOM 816 O PHE A 56 8.804 0.607 -2.783 1.00 0.00 O ATOM 817 CB PHE A 56 10.999 2.849 -4.400 1.00 0.00 C ATOM 818 CG PHE A 56 9.898 3.196 -5.388 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.663 3.690 -4.930 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.100 2.989 -6.767 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.627 3.944 -5.844 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.068 3.261 -7.681 1.00 0.00 C ATOM 823 CZ PHE A 56 7.831 3.742 -7.219 1.00 0.00 C ATOM 0 H PHE A 56 9.928 0.818 -5.491 1.00 0.00 H new ATOM 0 HA PHE A 56 11.746 1.215 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.024 3.607 -3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.960 2.889 -4.913 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.512 3.874 -3.877 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.051 2.620 -7.123 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.670 4.296 -5.488 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.225 3.101 -8.737 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.038 3.956 -7.920 1.00 0.00 H new ATOM 833 N CYS A 57 9.749 2.414 -1.804 1.00 0.00 N ATOM 834 CA CYS A 57 8.772 2.658 -0.755 1.00 0.00 C ATOM 835 C CYS A 57 8.622 4.168 -0.564 1.00 0.00 C ATOM 836 O CYS A 57 9.570 4.920 -0.791 1.00 0.00 O ATOM 837 CB CYS A 57 9.262 1.986 0.528 1.00 0.00 C ATOM 838 SG CYS A 57 8.289 2.304 2.019 1.00 0.00 S ATOM 0 H CYS A 57 10.522 3.079 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 57 7.799 2.244 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.291 0.909 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.287 2.307 0.713 1.00 0.00 H new ATOM 843 N TYR A 58 7.425 4.604 -0.154 1.00 0.00 N ATOM 844 CA TYR A 58 7.095 5.993 0.122 1.00 0.00 C ATOM 845 C TYR A 58 7.346 6.296 1.603 1.00 0.00 C ATOM 846 O TYR A 58 7.306 5.378 2.422 1.00 0.00 O ATOM 847 CB TYR A 58 5.621 6.212 -0.240 1.00 0.00 C ATOM 848 CG TYR A 58 5.373 6.264 -1.733 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.650 7.447 -2.446 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.890 5.132 -2.416 1.00 0.00 C ATOM 851 CE1 TYR A 58 5.485 7.484 -3.841 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.714 5.175 -3.810 1.00 0.00 C ATOM 853 CZ TYR A 58 5.037 6.342 -4.525 1.00 0.00 C ATOM 854 OH TYR A 58 4.926 6.358 -5.885 1.00 0.00 O ATOM 0 H TYR A 58 6.638 3.973 -0.002 1.00 0.00 H new ATOM 0 HA TYR A 58 7.718 6.665 -0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.024 5.409 0.193 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.278 7.143 0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.990 8.327 -1.920 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.655 4.231 -1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.703 8.390 -4.387 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.330 4.311 -4.332 1.00 0.00 H new ATOM 0 HH TYR A 58 4.839 5.440 -6.217 1.00 0.00 H new ATOM 864 N PRO A 59 7.583 7.567 1.976 1.00 0.00 N ATOM 865 CA PRO A 59 7.747 7.959 3.369 1.00 0.00 C ATOM 866 C PRO A 59 6.460 7.702 4.155 1.00 0.00 C ATOM 867 O PRO A 59 5.384 7.558 3.572 1.00 0.00 O ATOM 868 CB PRO A 59 8.107 9.447 3.343 1.00 0.00 C ATOM 869 CG PRO A 59 7.466 9.936 2.046 1.00 0.00 C ATOM 870 CD PRO A 59 7.639 8.737 1.113 1.00 0.00 C ATOM 0 HA PRO A 59 8.525 7.380 3.867 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.711 9.973 4.212 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.186 9.601 3.342 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.416 10.193 2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.963 10.825 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.852 8.708 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 59 8.588 8.787 0.580 1.00 0.00 H new ATOM 878 N SER A 60 6.583 7.613 5.484 1.00 0.00 N ATOM 879 CA SER A 60 5.495 7.204 6.344 1.00 0.00 C ATOM 880 C SER A 60 4.314 8.171 6.272 1.00 0.00 C ATOM 881 O SER A 60 4.488 9.384 6.156 1.00 0.00 O ATOM 882 CB SER A 60 5.982 7.076 7.779 1.00 0.00 C ATOM 883 OG SER A 60 7.212 6.385 7.841 1.00 0.00 O ATOM 0 H SER A 60 7.447 7.826 5.983 1.00 0.00 H new ATOM 0 HA SER A 60 5.145 6.234 5.992 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.096 8.068 8.217 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.236 6.549 8.374 1.00 0.00 H new ATOM 0 HG SER A 60 7.503 6.318 8.774 1.00 0.00 H new ATOM 889 N CYS A 61 3.114 7.600 6.354 1.00 0.00 N ATOM 890 CA CYS A 61 1.847 8.311 6.292 1.00 0.00 C ATOM 891 C CYS A 61 1.422 8.777 7.682 1.00 0.00 C ATOM 892 O CYS A 61 1.983 8.350 8.691 1.00 0.00 O ATOM 893 CB CYS A 61 0.762 7.401 5.705 1.00 0.00 C ATOM 894 SG CYS A 61 -0.528 8.272 4.772 1.00 0.00 S ATOM 0 H CYS A 61 2.997 6.593 6.470 1.00 0.00 H new ATOM 0 HA CYS A 61 1.976 9.184 5.652 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.235 6.669 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.293 6.846 6.517 1.00 0.00 H new ATOM 899 N SER A 62 0.389 9.621 7.709 1.00 0.00 N ATOM 900 CA SER A 62 -0.332 10.006 8.912 1.00 0.00 C ATOM 901 C SER A 62 -1.544 9.083 9.053 1.00 0.00 C ATOM 902 O SER A 62 -1.563 8.303 10.031 1.00 0.00 O ATOM 903 CB SER A 62 -0.739 11.480 8.803 1.00 0.00 C ATOM 904 OG SER A 62 -1.442 11.893 9.956 1.00 0.00 O ATOM 905 OXT SER A 62 -2.423 9.152 8.163 1.00 0.00 O ATOM 0 H SER A 62 0.024 10.066 6.867 1.00 0.00 H new ATOM 0 HA SER A 62 0.289 9.903 9.802 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.149 12.098 8.672 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.362 11.626 7.920 1.00 0.00 H new ATOM 0 HG SER A 62 -1.691 12.837 9.867 1.00 0.00 H new TER 911 SER A 62