USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=18 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 15 THR OG1 : rot 114:sc= 0.869 USER MOD Set 1.2: A 17 SER OG : rot 76:sc= 0.793 USER MOD Set 1.3: A 21 GLN : amide:sc= 0.266 X(o=1.9,f=2.1) USER MOD Single : A 1 THR N :NH3+ -139:sc=-0.00251 (180deg=-0.346) USER MOD Single : A 1 THR OG1 : rot 58:sc= 0.308 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 10:sc= 0.394 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.000532 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 X(o=0,f=-0.064) 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= -0.0376 K(o=-0.038,f=-2.3!) 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 41 THR OG1 : rot 180:sc= 0.645 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -30:sc= 0.852 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0793 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.142 26.811 -4.306 1.00 0.00 N ATOM 2 CA THR A 1 0.756 26.942 -3.824 1.00 0.00 C ATOM 3 C THR A 1 -0.125 25.816 -4.375 1.00 0.00 C ATOM 4 O THR A 1 -0.933 26.034 -5.277 1.00 0.00 O ATOM 5 CB THR A 1 0.193 28.333 -4.158 1.00 0.00 C ATOM 6 OG1 THR A 1 0.264 28.564 -5.552 1.00 0.00 O ATOM 7 CG2 THR A 1 0.966 29.441 -3.436 1.00 0.00 C ATOM 0 H1 THR A 1 2.801 27.025 -3.530 1.00 0.00 H new ATOM 0 H2 THR A 1 2.303 25.839 -4.639 1.00 0.00 H new ATOM 0 H3 THR A 1 2.302 27.476 -5.089 1.00 0.00 H new ATOM 0 HA THR A 1 0.757 26.845 -2.738 1.00 0.00 H new ATOM 0 HB THR A 1 -0.844 28.354 -3.824 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.239 27.868 -6.025 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.540 30.410 -3.696 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.896 29.291 -2.359 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.013 29.411 -3.739 1.00 0.00 H new ATOM 17 N LYS A 2 0.049 24.607 -3.826 1.00 0.00 N ATOM 18 CA LYS A 2 -0.715 23.418 -4.177 1.00 0.00 C ATOM 19 C LYS A 2 -0.591 22.411 -3.033 1.00 0.00 C ATOM 20 O LYS A 2 0.405 22.414 -2.311 1.00 0.00 O ATOM 21 CB LYS A 2 -0.197 22.830 -5.500 1.00 0.00 C ATOM 22 CG LYS A 2 -0.963 21.568 -5.918 1.00 0.00 C ATOM 23 CD LYS A 2 -0.587 21.148 -7.341 1.00 0.00 C ATOM 24 CE LYS A 2 -1.404 19.920 -7.760 1.00 0.00 C ATOM 25 NZ LYS A 2 -1.120 19.527 -9.151 1.00 0.00 N ATOM 0 H LYS A 2 0.748 24.431 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.766 23.668 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.282 23.580 -6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.862 22.592 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.742 20.757 -5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.036 21.753 -5.860 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.771 21.970 -8.032 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.478 20.921 -7.392 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.179 19.088 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.467 20.136 -7.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.690 18.693 -9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.359 20.313 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.110 19.297 -9.248 1.00 0.00 H new ATOM 39 N SER A 3 -1.605 21.552 -2.870 1.00 0.00 N ATOM 40 CA SER A 3 -1.603 20.440 -1.929 1.00 0.00 C ATOM 41 C SER A 3 -2.501 19.329 -2.476 1.00 0.00 C ATOM 42 O SER A 3 -3.415 19.598 -3.255 1.00 0.00 O ATOM 43 CB SER A 3 -2.082 20.908 -0.550 1.00 0.00 C ATOM 44 OG SER A 3 -1.106 21.722 0.068 1.00 0.00 O ATOM 0 H SER A 3 -2.470 21.619 -3.407 1.00 0.00 H new ATOM 0 HA SER A 3 -0.590 20.055 -1.812 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.014 21.464 -0.653 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.294 20.044 0.080 1.00 0.00 H new ATOM 0 HG SER A 3 -0.403 21.939 -0.580 1.00 0.00 H new ATOM 50 N THR A 4 -2.221 18.082 -2.080 1.00 0.00 N ATOM 51 CA THR A 4 -2.939 16.897 -2.528 1.00 0.00 C ATOM 52 C THR A 4 -2.649 15.736 -1.573 1.00 0.00 C ATOM 53 O THR A 4 -1.701 15.792 -0.790 1.00 0.00 O ATOM 54 CB THR A 4 -2.552 16.560 -3.982 1.00 0.00 C ATOM 55 OG1 THR A 4 -3.342 15.498 -4.479 1.00 0.00 O ATOM 56 CG2 THR A 4 -1.070 16.193 -4.130 1.00 0.00 C ATOM 0 H THR A 4 -1.470 17.871 -1.423 1.00 0.00 H new ATOM 0 HA THR A 4 -4.013 17.085 -2.515 1.00 0.00 H new ATOM 0 HB THR A 4 -2.735 17.464 -4.562 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.082 15.301 -5.403 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.854 15.965 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.453 17.032 -3.806 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.848 15.321 -3.515 1.00 0.00 H new ATOM 64 N THR A 5 -3.457 14.675 -1.663 1.00 0.00 N ATOM 65 CA THR A 5 -3.252 13.426 -0.945 1.00 0.00 C ATOM 66 C THR A 5 -2.168 12.603 -1.652 1.00 0.00 C ATOM 67 O THR A 5 -2.460 11.682 -2.413 1.00 0.00 O ATOM 68 CB THR A 5 -4.590 12.679 -0.767 1.00 0.00 C ATOM 69 OG1 THR A 5 -4.350 11.386 -0.250 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.446 12.563 -2.038 1.00 0.00 C ATOM 0 H THR A 5 -4.289 14.667 -2.252 1.00 0.00 H new ATOM 0 HA THR A 5 -2.889 13.621 0.064 1.00 0.00 H new ATOM 0 HB THR A 5 -5.168 13.289 -0.073 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.202 10.916 -0.137 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.365 12.022 -1.810 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.693 13.560 -2.403 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.889 12.024 -2.804 1.00 0.00 H new ATOM 78 N THR A 6 -0.904 12.947 -1.385 1.00 0.00 N ATOM 79 CA THR A 6 0.269 12.295 -1.947 1.00 0.00 C ATOM 80 C THR A 6 0.302 10.800 -1.606 1.00 0.00 C ATOM 81 O THR A 6 -0.212 10.383 -0.569 1.00 0.00 O ATOM 82 CB THR A 6 1.532 12.996 -1.432 1.00 0.00 C ATOM 83 OG1 THR A 6 1.537 13.019 -0.019 1.00 0.00 O ATOM 84 CG2 THR A 6 1.644 14.432 -1.953 1.00 0.00 C ATOM 0 H THR A 6 -0.669 13.711 -0.752 1.00 0.00 H new ATOM 0 HA THR A 6 0.224 12.375 -3.033 1.00 0.00 H new ATOM 0 HB THR A 6 2.386 12.428 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.349 13.467 0.298 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.553 14.891 -1.563 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.681 14.422 -3.042 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.778 15.007 -1.624 1.00 0.00 H new ATOM 92 N ALA A 7 0.924 10.001 -2.483 1.00 0.00 N ATOM 93 CA ALA A 7 1.091 8.568 -2.295 1.00 0.00 C ATOM 94 C ALA A 7 1.911 8.291 -1.036 1.00 0.00 C ATOM 95 O ALA A 7 3.066 8.705 -0.947 1.00 0.00 O ATOM 96 CB ALA A 7 1.758 7.960 -3.532 1.00 0.00 C ATOM 0 H ALA A 7 1.329 10.345 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 7 0.113 8.104 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.882 6.887 -3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.133 8.139 -4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.734 8.421 -3.682 1.00 0.00 H new ATOM 102 N CYS A 8 1.298 7.599 -0.068 1.00 0.00 N ATOM 103 CA CYS A 8 1.926 7.212 1.185 1.00 0.00 C ATOM 104 C CYS A 8 1.611 5.767 1.536 1.00 0.00 C ATOM 105 O CYS A 8 0.700 5.155 0.982 1.00 0.00 O ATOM 106 CB CYS A 8 1.572 8.174 2.318 1.00 0.00 C ATOM 107 SG CYS A 8 -0.160 8.650 2.576 1.00 0.00 S ATOM 0 H CYS A 8 0.329 7.289 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 8 3.005 7.280 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.931 7.731 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.142 9.089 2.160 1.00 0.00 H new ATOM 112 N CYS A 9 2.420 5.238 2.456 1.00 0.00 N ATOM 113 CA CYS A 9 2.415 3.853 2.903 1.00 0.00 C ATOM 114 C CYS A 9 3.346 3.728 4.109 1.00 0.00 C ATOM 115 O CYS A 9 4.400 4.360 4.140 1.00 0.00 O ATOM 116 CB CYS A 9 2.865 2.948 1.751 1.00 0.00 C ATOM 117 SG CYS A 9 3.215 1.221 2.174 1.00 0.00 S ATOM 0 H CYS A 9 3.130 5.796 2.930 1.00 0.00 H new ATOM 0 HA CYS A 9 1.413 3.544 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.091 2.962 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.762 3.380 1.307 1.00 0.00 H new ATOM 122 N ASP A 10 2.958 2.907 5.093 1.00 0.00 N ATOM 123 CA ASP A 10 3.661 2.756 6.355 1.00 0.00 C ATOM 124 C ASP A 10 4.441 1.444 6.323 1.00 0.00 C ATOM 125 O ASP A 10 5.664 1.466 6.199 1.00 0.00 O ATOM 126 CB ASP A 10 2.643 2.763 7.505 1.00 0.00 C ATOM 127 CG ASP A 10 2.076 4.154 7.777 1.00 0.00 C ATOM 128 OD1 ASP A 10 2.792 5.003 8.300 1.00 0.00 O ATOM 129 OD2 ASP A 10 0.778 4.360 7.417 1.00 0.00 O ATOM 0 H ASP A 10 2.127 2.320 5.024 1.00 0.00 H new ATOM 0 HA ASP A 10 4.358 3.579 6.510 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.826 2.082 7.267 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.119 2.385 8.410 1.00 0.00 H new ATOM 135 N PHE A 11 3.747 0.304 6.424 1.00 0.00 N ATOM 136 CA PHE A 11 4.375 -1.004 6.347 1.00 0.00 C ATOM 137 C PHE A 11 4.681 -1.300 4.882 1.00 0.00 C ATOM 138 O PHE A 11 3.762 -1.542 4.099 1.00 0.00 O ATOM 139 CB PHE A 11 3.455 -2.092 6.908 1.00 0.00 C ATOM 140 CG PHE A 11 2.829 -1.889 8.274 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.378 -1.007 9.225 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.678 -2.631 8.598 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.765 -0.860 10.482 1.00 0.00 C ATOM 144 CE2 PHE A 11 1.062 -2.477 9.849 1.00 0.00 C ATOM 145 CZ PHE A 11 1.603 -1.588 10.793 1.00 0.00 C ATOM 0 H PHE A 11 2.737 0.271 6.561 1.00 0.00 H new ATOM 0 HA PHE A 11 5.289 -0.999 6.941 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.646 -2.240 6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.025 -3.021 6.941 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.269 -0.444 8.989 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.266 -3.324 7.879 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.188 -0.185 11.211 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.172 -3.042 10.086 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.128 -1.464 11.755 1.00 0.00 H new ATOM 155 N CYS A 12 5.967 -1.259 4.522 1.00 0.00 N ATOM 156 CA CYS A 12 6.443 -1.387 3.156 1.00 0.00 C ATOM 157 C CYS A 12 7.610 -2.377 3.058 1.00 0.00 C ATOM 158 O CYS A 12 8.712 -1.991 2.669 1.00 0.00 O ATOM 159 CB CYS A 12 6.826 0.003 2.645 1.00 0.00 C ATOM 160 SG CYS A 12 8.068 0.899 3.609 1.00 0.00 S ATOM 0 H CYS A 12 6.721 -1.132 5.197 1.00 0.00 H new ATOM 0 HA CYS A 12 5.651 -1.794 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.193 -0.097 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.923 0.612 2.601 1.00 0.00 H new ATOM 165 N PRO A 13 7.396 -3.662 3.388 1.00 0.00 N ATOM 166 CA PRO A 13 8.434 -4.679 3.304 1.00 0.00 C ATOM 167 C PRO A 13 8.820 -4.951 1.848 1.00 0.00 C ATOM 168 O PRO A 13 8.056 -4.661 0.926 1.00 0.00 O ATOM 169 CB PRO A 13 7.836 -5.926 3.960 1.00 0.00 C ATOM 170 CG PRO A 13 6.338 -5.758 3.711 1.00 0.00 C ATOM 171 CD PRO A 13 6.146 -4.248 3.840 1.00 0.00 C ATOM 0 HA PRO A 13 9.350 -4.363 3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.220 -6.842 3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.066 -5.972 5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.048 -6.121 2.725 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.742 -6.306 4.440 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.309 -3.905 3.233 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.929 -3.966 4.870 1.00 0.00 H new ATOM 179 N CYS A 14 10.017 -5.520 1.658 1.00 0.00 N ATOM 180 CA CYS A 14 10.537 -5.892 0.356 1.00 0.00 C ATOM 181 C CYS A 14 11.067 -7.320 0.395 1.00 0.00 C ATOM 182 O CYS A 14 11.467 -7.826 1.443 1.00 0.00 O ATOM 183 CB CYS A 14 11.639 -4.919 -0.080 1.00 0.00 C ATOM 184 SG CYS A 14 11.273 -3.144 0.060 1.00 0.00 S ATOM 0 H CYS A 14 10.655 -5.734 2.425 1.00 0.00 H new ATOM 0 HA CYS A 14 9.729 -5.839 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.530 -5.129 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.888 -5.133 -1.119 1.00 0.00 H new ATOM 189 N THR A 15 11.063 -7.959 -0.776 1.00 0.00 N ATOM 190 CA THR A 15 11.556 -9.307 -0.994 1.00 0.00 C ATOM 191 C THR A 15 13.077 -9.278 -1.170 1.00 0.00 C ATOM 192 O THR A 15 13.660 -8.222 -1.416 1.00 0.00 O ATOM 193 CB THR A 15 10.860 -9.898 -2.228 1.00 0.00 C ATOM 194 OG1 THR A 15 11.039 -9.044 -3.338 1.00 0.00 O ATOM 195 CG2 THR A 15 9.356 -10.083 -1.997 1.00 0.00 C ATOM 0 H THR A 15 10.701 -7.529 -1.627 1.00 0.00 H new ATOM 0 HA THR A 15 11.332 -9.937 -0.133 1.00 0.00 H new ATOM 0 HB THR A 15 11.310 -10.873 -2.417 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.592 -9.493 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.899 -10.503 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.197 -10.760 -1.157 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.900 -9.118 -1.776 1.00 0.00 H new ATOM 203 N ARG A 16 13.710 -10.451 -1.051 1.00 0.00 N ATOM 204 CA ARG A 16 15.157 -10.615 -1.144 1.00 0.00 C ATOM 205 C ARG A 16 15.544 -11.280 -2.470 1.00 0.00 C ATOM 206 O ARG A 16 16.596 -11.909 -2.568 1.00 0.00 O ATOM 207 CB ARG A 16 15.645 -11.449 0.048 1.00 0.00 C ATOM 208 CG ARG A 16 15.321 -10.776 1.389 1.00 0.00 C ATOM 209 CD ARG A 16 15.864 -11.615 2.548 1.00 0.00 C ATOM 210 NE ARG A 16 15.509 -11.020 3.843 1.00 0.00 N ATOM 211 CZ ARG A 16 15.689 -11.615 5.034 1.00 0.00 C ATOM 212 NH1 ARG A 16 16.272 -12.820 5.117 1.00 0.00 N ATOM 213 NH2 ARG A 16 15.281 -11.002 6.153 1.00 0.00 N ATOM 0 H ARG A 16 13.216 -11.328 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 16 15.634 -9.635 -1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.181 -12.435 0.015 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.722 -11.600 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.758 -9.778 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.243 -10.655 1.492 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.464 -12.627 2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.948 -11.696 2.466 1.00 0.00 H new ATOM 0 HE ARG A 16 15.096 -10.087 3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.584 -13.295 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.403 -13.262 6.027 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.835 -10.086 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.416 -11.451 7.059 1.00 0.00 H new ATOM 227 N SER A 17 14.699 -11.129 -3.495 1.00 0.00 N ATOM 228 CA SER A 17 14.931 -11.626 -4.835 1.00 0.00 C ATOM 229 C SER A 17 15.825 -10.665 -5.612 1.00 0.00 C ATOM 230 O SER A 17 16.246 -9.629 -5.098 1.00 0.00 O ATOM 231 CB SER A 17 13.573 -11.792 -5.520 1.00 0.00 C ATOM 232 OG SER A 17 12.807 -10.616 -5.379 1.00 0.00 O ATOM 0 H SER A 17 13.809 -10.640 -3.401 1.00 0.00 H new ATOM 0 HA SER A 17 15.444 -12.587 -4.800 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.716 -12.016 -6.577 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.039 -12.636 -5.084 1.00 0.00 H new ATOM 0 HG SER A 17 13.148 -9.928 -5.989 1.00 0.00 H new ATOM 238 N ILE A 18 16.096 -11.029 -6.868 1.00 0.00 N ATOM 239 CA ILE A 18 16.911 -10.263 -7.796 1.00 0.00 C ATOM 240 C ILE A 18 16.101 -10.055 -9.088 1.00 0.00 C ATOM 241 O ILE A 18 15.910 -11.007 -9.842 1.00 0.00 O ATOM 242 CB ILE A 18 18.273 -10.968 -7.970 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.364 -10.056 -8.561 1.00 0.00 C ATOM 244 CG2 ILE A 18 18.224 -12.338 -8.664 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.120 -9.576 -9.995 1.00 0.00 C ATOM 0 H ILE A 18 15.739 -11.894 -7.274 1.00 0.00 H new ATOM 0 HA ILE A 18 17.151 -9.266 -7.427 1.00 0.00 H new ATOM 0 HB ILE A 18 18.565 -11.191 -6.944 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.470 -9.183 -7.918 1.00 0.00 H new ATOM 0 HG13 ILE A 18 20.314 -10.590 -8.532 1.00 0.00 H new ATOM 0 HG21 ILE A 18 19.232 -12.746 -8.736 1.00 0.00 H new ATOM 0 HG22 ILE A 18 17.598 -13.017 -8.085 1.00 0.00 H new ATOM 0 HG23 ILE A 18 17.807 -12.224 -9.665 1.00 0.00 H new ATOM 0 HD11 ILE A 18 19.948 -8.941 -10.312 1.00 0.00 H new ATOM 0 HD12 ILE A 18 19.048 -10.437 -10.660 1.00 0.00 H new ATOM 0 HD13 ILE A 18 18.191 -9.007 -10.035 1.00 0.00 H new ATOM 257 N PRO A 19 15.584 -8.841 -9.355 1.00 0.00 N ATOM 258 CA PRO A 19 15.625 -7.661 -8.500 1.00 0.00 C ATOM 259 C PRO A 19 14.674 -7.840 -7.308 1.00 0.00 C ATOM 260 O PRO A 19 13.749 -8.650 -7.375 1.00 0.00 O ATOM 261 CB PRO A 19 15.157 -6.512 -9.395 1.00 0.00 C ATOM 262 CG PRO A 19 14.162 -7.197 -10.328 1.00 0.00 C ATOM 263 CD PRO A 19 14.810 -8.563 -10.555 1.00 0.00 C ATOM 0 HA PRO A 19 16.618 -7.479 -8.089 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.688 -5.715 -8.818 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.985 -6.064 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.175 -7.286 -9.874 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.035 -6.648 -11.261 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.054 -9.331 -10.719 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.449 -8.550 -11.438 1.00 0.00 H new ATOM 271 N PRO A 20 14.869 -7.089 -6.216 1.00 0.00 N ATOM 272 CA PRO A 20 13.948 -7.076 -5.094 1.00 0.00 C ATOM 273 C PRO A 20 12.699 -6.272 -5.471 1.00 0.00 C ATOM 274 O PRO A 20 12.806 -5.211 -6.084 1.00 0.00 O ATOM 275 CB PRO A 20 14.727 -6.413 -3.959 1.00 0.00 C ATOM 276 CG PRO A 20 15.630 -5.424 -4.698 1.00 0.00 C ATOM 277 CD PRO A 20 15.978 -6.180 -5.982 1.00 0.00 C ATOM 0 HA PRO A 20 13.604 -8.069 -4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.065 -5.908 -3.256 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.305 -7.139 -3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.117 -4.486 -4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.520 -5.178 -4.119 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.104 -5.493 -6.819 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.915 -6.726 -5.873 1.00 0.00 H new ATOM 285 N GLN A 21 11.520 -6.771 -5.089 1.00 0.00 N ATOM 286 CA GLN A 21 10.249 -6.079 -5.229 1.00 0.00 C ATOM 287 C GLN A 21 9.813 -5.612 -3.845 1.00 0.00 C ATOM 288 O GLN A 21 9.874 -6.389 -2.894 1.00 0.00 O ATOM 289 CB GLN A 21 9.192 -7.035 -5.787 1.00 0.00 C ATOM 290 CG GLN A 21 9.448 -7.412 -7.253 1.00 0.00 C ATOM 291 CD GLN A 21 9.744 -8.900 -7.389 1.00 0.00 C ATOM 292 OE1 GLN A 21 8.848 -9.694 -7.662 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.002 -9.282 -7.184 1.00 0.00 N ATOM 0 H GLN A 21 11.428 -7.693 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 21 10.358 -5.234 -5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.172 -7.941 -5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.209 -6.573 -5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.578 -7.154 -7.856 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.287 -6.834 -7.640 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.715 -8.588 -6.959 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.253 -10.268 -7.252 1.00 0.00 H new ATOM 302 N CYS A 22 9.349 -4.362 -3.747 1.00 0.00 N ATOM 303 CA CYS A 22 8.795 -3.787 -2.532 1.00 0.00 C ATOM 304 C CYS A 22 7.286 -3.664 -2.689 1.00 0.00 C ATOM 305 O CYS A 22 6.789 -3.407 -3.783 1.00 0.00 O ATOM 306 CB CYS A 22 9.420 -2.426 -2.244 1.00 0.00 C ATOM 307 SG CYS A 22 11.190 -2.433 -1.864 1.00 0.00 S ATOM 0 H CYS A 22 9.351 -3.712 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 22 9.021 -4.438 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.256 -1.782 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.890 -1.974 -1.405 1.00 0.00 H new ATOM 312 N GLN A 23 6.564 -3.894 -1.591 1.00 0.00 N ATOM 313 CA GLN A 23 5.109 -3.969 -1.569 1.00 0.00 C ATOM 314 C GLN A 23 4.604 -3.412 -0.242 1.00 0.00 C ATOM 315 O GLN A 23 5.358 -3.374 0.727 1.00 0.00 O ATOM 316 CB GLN A 23 4.652 -5.426 -1.740 1.00 0.00 C ATOM 317 CG GLN A 23 5.187 -6.071 -3.026 1.00 0.00 C ATOM 318 CD GLN A 23 4.627 -7.475 -3.237 1.00 0.00 C ATOM 319 OE1 GLN A 23 3.416 -7.677 -3.210 1.00 0.00 O ATOM 320 NE2 GLN A 23 5.508 -8.453 -3.458 1.00 0.00 N ATOM 0 H GLN A 23 6.987 -4.036 -0.674 1.00 0.00 H new ATOM 0 HA GLN A 23 4.700 -3.381 -2.391 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.984 -6.009 -0.881 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.563 -5.462 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.928 -5.445 -3.880 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.275 -6.117 -2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.507 -8.246 -3.473 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.183 -9.407 -3.612 1.00 0.00 H new ATOM 329 N CYS A 24 3.330 -3.004 -0.196 1.00 0.00 N ATOM 330 CA CYS A 24 2.707 -2.417 0.985 1.00 0.00 C ATOM 331 C CYS A 24 1.755 -3.428 1.618 1.00 0.00 C ATOM 332 O CYS A 24 1.044 -4.143 0.914 1.00 0.00 O ATOM 333 CB CYS A 24 2.014 -1.100 0.613 1.00 0.00 C ATOM 334 SG CYS A 24 3.203 0.250 0.362 1.00 0.00 S ATOM 0 H CYS A 24 2.698 -3.076 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 24 3.465 -2.176 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.430 -1.242 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.314 -0.824 1.401 1.00 0.00 H new ATOM 339 N THR A 25 1.789 -3.514 2.953 1.00 0.00 N ATOM 340 CA THR A 25 1.046 -4.497 3.736 1.00 0.00 C ATOM 341 C THR A 25 0.084 -3.835 4.725 1.00 0.00 C ATOM 342 O THR A 25 -0.774 -4.523 5.278 1.00 0.00 O ATOM 343 CB THR A 25 2.026 -5.427 4.467 1.00 0.00 C ATOM 344 OG1 THR A 25 2.941 -4.673 5.233 1.00 0.00 O ATOM 345 CG2 THR A 25 2.804 -6.293 3.475 1.00 0.00 C ATOM 0 H THR A 25 2.349 -2.885 3.529 1.00 0.00 H new ATOM 0 HA THR A 25 0.438 -5.084 3.048 1.00 0.00 H new ATOM 0 HB THR A 25 1.442 -6.073 5.122 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.558 -5.278 5.695 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.491 -6.942 4.019 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.107 -6.903 2.900 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.370 -5.652 2.798 1.00 0.00 H new ATOM 353 N ASP A 26 0.210 -2.520 4.957 1.00 0.00 N ATOM 354 CA ASP A 26 -0.659 -1.806 5.878 1.00 0.00 C ATOM 355 C ASP A 26 -2.097 -1.795 5.368 1.00 0.00 C ATOM 356 O ASP A 26 -2.348 -1.847 4.167 1.00 0.00 O ATOM 357 CB ASP A 26 -0.136 -0.389 6.117 1.00 0.00 C ATOM 358 CG ASP A 26 -0.991 0.409 7.098 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.398 1.522 6.775 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.248 -0.190 8.296 1.00 0.00 O ATOM 0 H ASP A 26 0.915 -1.933 4.510 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.656 -2.328 6.835 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.885 -0.444 6.496 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.095 0.142 5.166 1.00 0.00 H new ATOM 366 N VAL A 27 -3.026 -1.751 6.322 1.00 0.00 N ATOM 367 CA VAL A 27 -4.453 -1.934 6.111 1.00 0.00 C ATOM 368 C VAL A 27 -5.159 -0.641 6.523 1.00 0.00 C ATOM 369 O VAL A 27 -5.060 -0.224 7.676 1.00 0.00 O ATOM 370 CB VAL A 27 -4.932 -3.166 6.899 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.423 -3.419 6.656 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.146 -4.418 6.482 1.00 0.00 C ATOM 0 H VAL A 27 -2.791 -1.580 7.300 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.689 -2.127 5.064 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.763 -2.964 7.957 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.741 -4.294 7.223 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.997 -2.550 6.979 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.594 -3.593 5.594 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.501 -5.277 7.052 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.293 -4.602 5.418 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.085 -4.264 6.680 1.00 0.00 H new ATOM 382 N ARG A 28 -5.835 0.003 5.564 1.00 0.00 N ATOM 383 CA ARG A 28 -6.431 1.332 5.684 1.00 0.00 C ATOM 384 C ARG A 28 -7.776 1.337 4.941 1.00 0.00 C ATOM 385 O ARG A 28 -8.291 0.277 4.582 1.00 0.00 O ATOM 386 CB ARG A 28 -5.433 2.364 5.108 1.00 0.00 C ATOM 387 CG ARG A 28 -4.341 2.804 6.100 1.00 0.00 C ATOM 388 CD ARG A 28 -4.682 4.132 6.787 1.00 0.00 C ATOM 389 NE ARG A 28 -5.993 4.069 7.442 1.00 0.00 N ATOM 390 CZ ARG A 28 -6.893 5.066 7.490 1.00 0.00 C ATOM 391 NH1 ARG A 28 -6.558 6.324 7.175 1.00 0.00 N ATOM 392 NH2 ARG A 28 -8.152 4.790 7.854 1.00 0.00 N ATOM 0 H ARG A 28 -5.986 -0.410 4.643 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.628 1.597 6.723 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.956 1.939 4.225 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.986 3.244 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.206 2.030 6.856 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.392 2.903 5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.915 4.370 7.524 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.678 4.936 6.052 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.243 3.193 7.901 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.603 6.542 6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.258 7.064 7.219 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.417 3.834 8.090 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.846 5.536 7.895 1.00 0.00 H new ATOM 406 N GLU A 29 -8.347 2.528 4.703 1.00 0.00 N ATOM 407 CA GLU A 29 -9.470 2.728 3.805 1.00 0.00 C ATOM 408 C GLU A 29 -8.931 2.694 2.366 1.00 0.00 C ATOM 409 O GLU A 29 -8.155 1.799 2.039 1.00 0.00 O ATOM 410 CB GLU A 29 -10.153 4.040 4.225 1.00 0.00 C ATOM 411 CG GLU A 29 -11.565 4.265 3.674 1.00 0.00 C ATOM 412 CD GLU A 29 -12.519 3.101 3.930 1.00 0.00 C ATOM 413 OE1 GLU A 29 -13.015 2.511 2.974 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.756 2.792 5.236 1.00 0.00 O ATOM 0 H GLU A 29 -8.026 3.390 5.144 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.232 1.951 3.855 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.199 4.071 5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.524 4.872 3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.980 5.168 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.502 4.442 2.600 1.00 0.00 H new ATOM 422 N LYS A 30 -9.299 3.639 1.493 1.00 0.00 N ATOM 423 CA LYS A 30 -8.919 3.559 0.091 1.00 0.00 C ATOM 424 C LYS A 30 -7.400 3.568 -0.074 1.00 0.00 C ATOM 425 O LYS A 30 -6.662 4.130 0.733 1.00 0.00 O ATOM 426 CB LYS A 30 -9.531 4.697 -0.728 1.00 0.00 C ATOM 427 CG LYS A 30 -11.066 4.729 -0.765 1.00 0.00 C ATOM 428 CD LYS A 30 -11.641 3.541 -1.546 1.00 0.00 C ATOM 429 CE LYS A 30 -13.159 3.678 -1.704 1.00 0.00 C ATOM 430 NZ LYS A 30 -13.722 2.558 -2.479 1.00 0.00 N ATOM 0 H LYS A 30 -9.855 4.459 1.737 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.310 2.614 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.174 5.645 -0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.161 4.626 -1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.455 4.717 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.399 5.661 -1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.172 3.484 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.407 2.611 -1.027 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.627 3.713 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.391 4.620 -2.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.751 2.680 -2.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.292 2.540 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.521 1.662 -1.991 1.00 0.00 H new ATOM 444 N CYS A 31 -6.969 2.910 -1.146 1.00 0.00 N ATOM 445 CA CYS A 31 -5.590 2.691 -1.520 1.00 0.00 C ATOM 446 C CYS A 31 -5.090 3.861 -2.362 1.00 0.00 C ATOM 447 O CYS A 31 -5.878 4.563 -2.994 1.00 0.00 O ATOM 448 CB CYS A 31 -5.437 1.331 -2.212 1.00 0.00 C ATOM 449 SG CYS A 31 -6.782 0.735 -3.280 1.00 0.00 S ATOM 0 H CYS A 31 -7.619 2.493 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.961 2.653 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.529 1.367 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.275 0.582 -1.436 1.00 0.00 H new ATOM 454 N HIS A 32 -3.778 4.112 -2.293 1.00 0.00 N ATOM 455 CA HIS A 32 -3.223 5.408 -2.654 1.00 0.00 C ATOM 456 C HIS A 32 -3.214 5.692 -4.155 1.00 0.00 C ATOM 457 O HIS A 32 -3.435 4.813 -4.984 1.00 0.00 O ATOM 458 CB HIS A 32 -1.847 5.630 -2.018 1.00 0.00 C ATOM 459 CG HIS A 32 -0.778 4.615 -2.335 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.029 4.640 -3.497 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.328 3.567 -1.578 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.857 3.639 -3.406 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.712 2.961 -2.257 1.00 0.00 N ATOM 0 H HIS A 32 -3.085 3.429 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.910 6.143 -2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.485 6.611 -2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.974 5.662 -0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.718 3.266 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.594 3.407 -4.161 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.260 2.159 -1.947 1.00 0.00 H new ATOM 472 N SER A 33 -2.940 6.963 -4.465 1.00 0.00 N ATOM 473 CA SER A 33 -2.902 7.534 -5.806 1.00 0.00 C ATOM 474 C SER A 33 -2.021 6.721 -6.755 1.00 0.00 C ATOM 475 O SER A 33 -2.367 6.533 -7.919 1.00 0.00 O ATOM 476 CB SER A 33 -2.430 8.985 -5.707 1.00 0.00 C ATOM 477 OG SER A 33 -2.417 9.599 -6.977 1.00 0.00 O ATOM 0 H SER A 33 -2.728 7.654 -3.746 1.00 0.00 H new ATOM 0 HA SER A 33 -3.905 7.504 -6.231 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.087 9.540 -5.037 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.431 9.018 -5.273 1.00 0.00 H new ATOM 0 HG SER A 33 -2.113 10.527 -6.889 1.00 0.00 H new ATOM 483 N ALA A 34 -0.901 6.214 -6.231 1.00 0.00 N ATOM 484 CA ALA A 34 0.089 5.455 -6.986 1.00 0.00 C ATOM 485 C ALA A 34 -0.001 3.959 -6.683 1.00 0.00 C ATOM 486 O ALA A 34 1.007 3.256 -6.734 1.00 0.00 O ATOM 487 CB ALA A 34 1.482 5.989 -6.641 1.00 0.00 C ATOM 0 H ALA A 34 -0.656 6.325 -5.247 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.106 5.579 -8.051 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.234 5.431 -7.198 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.543 7.044 -6.906 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.662 5.873 -5.572 1.00 0.00 H new ATOM 493 N CYS A 35 -1.210 3.474 -6.379 1.00 0.00 N ATOM 494 CA CYS A 35 -1.493 2.065 -6.162 1.00 0.00 C ATOM 495 C CYS A 35 -2.218 1.513 -7.390 1.00 0.00 C ATOM 496 O CYS A 35 -3.206 2.098 -7.830 1.00 0.00 O ATOM 497 CB CYS A 35 -2.333 1.866 -4.895 1.00 0.00 C ATOM 498 SG CYS A 35 -2.400 0.127 -4.410 1.00 0.00 S ATOM 0 H CYS A 35 -2.032 4.069 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.558 1.524 -6.020 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.911 2.456 -4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.344 2.236 -5.066 1.00 0.00 H new ATOM 503 N LYS A 36 -1.715 0.405 -7.950 1.00 0.00 N ATOM 504 CA LYS A 36 -2.186 -0.173 -9.200 1.00 0.00 C ATOM 505 C LYS A 36 -2.964 -1.460 -8.940 1.00 0.00 C ATOM 506 O LYS A 36 -4.059 -1.639 -9.468 1.00 0.00 O ATOM 507 CB LYS A 36 -0.979 -0.440 -10.097 1.00 0.00 C ATOM 508 CG LYS A 36 -0.257 0.865 -10.468 1.00 0.00 C ATOM 509 CD LYS A 36 0.765 0.662 -11.593 1.00 0.00 C ATOM 510 CE LYS A 36 1.888 -0.308 -11.204 1.00 0.00 C ATOM 511 NZ LYS A 36 2.856 -0.476 -12.302 1.00 0.00 N ATOM 0 H LYS A 36 -0.950 -0.122 -7.530 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.863 0.523 -9.695 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.286 -1.109 -9.587 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.304 -0.949 -11.005 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.991 1.609 -10.776 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.248 1.262 -9.587 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.254 0.284 -12.479 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.199 1.625 -11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.402 0.064 -10.318 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.461 -1.276 -10.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.603 -1.137 -12.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.369 -0.854 -13.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.281 0.445 -12.534 1.00 0.00 H new ATOM 525 N SER A 37 -2.402 -2.332 -8.097 1.00 0.00 N ATOM 526 CA SER A 37 -3.056 -3.537 -7.608 1.00 0.00 C ATOM 527 C SER A 37 -3.469 -3.277 -6.166 1.00 0.00 C ATOM 528 O SER A 37 -2.670 -2.784 -5.376 1.00 0.00 O ATOM 529 CB SER A 37 -2.101 -4.730 -7.670 1.00 0.00 C ATOM 530 OG SER A 37 -2.772 -5.915 -7.292 1.00 0.00 O ATOM 0 H SER A 37 -1.458 -2.211 -7.731 1.00 0.00 H new ATOM 0 HA SER A 37 -3.923 -3.773 -8.225 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.704 -4.835 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.251 -4.559 -7.010 1.00 0.00 H new ATOM 0 HG SER A 37 -2.151 -6.671 -7.337 1.00 0.00 H new ATOM 536 N CYS A 38 -4.726 -3.581 -5.844 1.00 0.00 N ATOM 537 CA CYS A 38 -5.343 -3.293 -4.561 1.00 0.00 C ATOM 538 C CYS A 38 -6.477 -4.288 -4.337 1.00 0.00 C ATOM 539 O CYS A 38 -7.130 -4.698 -5.296 1.00 0.00 O ATOM 540 CB CYS A 38 -5.861 -1.854 -4.582 1.00 0.00 C ATOM 541 SG CYS A 38 -6.704 -1.305 -3.078 1.00 0.00 S ATOM 0 H CYS A 38 -5.358 -4.049 -6.493 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.628 -3.391 -3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.020 -1.187 -4.770 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.547 -1.746 -5.422 1.00 0.00 H new ATOM 546 N LEU A 39 -6.698 -4.685 -3.080 1.00 0.00 N ATOM 547 CA LEU A 39 -7.760 -5.619 -2.723 1.00 0.00 C ATOM 548 C LEU A 39 -8.263 -5.299 -1.320 1.00 0.00 C ATOM 549 O LEU A 39 -7.511 -4.792 -0.486 1.00 0.00 O ATOM 550 CB LEU A 39 -7.256 -7.067 -2.862 1.00 0.00 C ATOM 551 CG LEU A 39 -8.347 -8.138 -2.681 1.00 0.00 C ATOM 552 CD1 LEU A 39 -8.126 -9.288 -3.671 1.00 0.00 C ATOM 553 CD2 LEU A 39 -8.326 -8.716 -1.259 1.00 0.00 C ATOM 0 H LEU A 39 -6.144 -4.366 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.604 -5.514 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.803 -7.189 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.470 -7.238 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.309 -7.659 -2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -8.903 -10.040 -3.534 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.168 -8.904 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.150 -9.739 -3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.107 -9.470 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.355 -9.173 -1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.501 -7.917 -0.539 1.00 0.00 H new ATOM 565 N CYS A 40 -9.547 -5.590 -1.083 1.00 0.00 N ATOM 566 CA CYS A 40 -10.211 -5.392 0.193 1.00 0.00 C ATOM 567 C CYS A 40 -10.900 -6.676 0.632 1.00 0.00 C ATOM 568 O CYS A 40 -11.180 -7.554 -0.185 1.00 0.00 O ATOM 569 CB CYS A 40 -11.232 -4.255 0.092 1.00 0.00 C ATOM 570 SG CYS A 40 -10.677 -2.736 -0.731 1.00 0.00 S ATOM 0 H CYS A 40 -10.162 -5.980 -1.798 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.461 -5.123 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.108 -4.629 -0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.556 -3.997 1.100 1.00 0.00 H new ATOM 575 N THR A 41 -11.167 -6.774 1.936 1.00 0.00 N ATOM 576 CA THR A 41 -11.786 -7.940 2.534 1.00 0.00 C ATOM 577 C THR A 41 -13.300 -7.898 2.348 1.00 0.00 C ATOM 578 O THR A 41 -13.901 -6.832 2.222 1.00 0.00 O ATOM 579 CB THR A 41 -11.425 -8.036 4.022 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.861 -6.889 4.722 1.00 0.00 O ATOM 581 CG2 THR A 41 -9.921 -8.222 4.221 1.00 0.00 C ATOM 0 H THR A 41 -10.954 -6.035 2.606 1.00 0.00 H new ATOM 0 HA THR A 41 -11.405 -8.829 2.031 1.00 0.00 H new ATOM 0 HB THR A 41 -11.937 -8.911 4.422 1.00 0.00 H new ATOM 0 HG1 THR A 41 -11.622 -6.973 5.669 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.700 -8.286 5.286 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.599 -9.139 3.728 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.389 -7.373 3.791 1.00 0.00 H new ATOM 589 N ARG A 42 -13.902 -9.089 2.383 1.00 0.00 N ATOM 590 CA ARG A 42 -15.340 -9.303 2.430 1.00 0.00 C ATOM 591 C ARG A 42 -15.805 -9.447 3.888 1.00 0.00 C ATOM 592 O ARG A 42 -16.825 -10.080 4.157 1.00 0.00 O ATOM 593 CB ARG A 42 -15.696 -10.520 1.558 1.00 0.00 C ATOM 594 CG ARG A 42 -14.771 -11.719 1.793 1.00 0.00 C ATOM 595 CD ARG A 42 -15.301 -12.975 1.095 1.00 0.00 C ATOM 596 NE ARG A 42 -14.284 -14.035 1.051 1.00 0.00 N ATOM 597 CZ ARG A 42 -13.877 -14.780 2.093 1.00 0.00 C ATOM 598 NH1 ARG A 42 -14.421 -14.623 3.308 1.00 0.00 N ATOM 599 NH2 ARG A 42 -12.912 -15.691 1.913 1.00 0.00 N ATOM 0 H ARG A 42 -13.375 -9.962 2.379 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.871 -8.443 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.725 -10.817 1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.649 -10.233 0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.772 -11.489 1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.679 -11.906 2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.185 -13.339 1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.612 -12.725 0.081 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.848 -14.222 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -15.155 -13.930 3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.101 -15.197 4.088 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -12.493 -15.815 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.596 -16.261 2.698 1.00 0.00 H new ATOM 613 N SER A 43 -15.058 -8.857 4.833 1.00 0.00 N ATOM 614 CA SER A 43 -15.346 -8.865 6.250 1.00 0.00 C ATOM 615 C SER A 43 -16.261 -7.698 6.621 1.00 0.00 C ATOM 616 O SER A 43 -16.633 -6.882 5.778 1.00 0.00 O ATOM 617 CB SER A 43 -14.025 -8.765 7.016 1.00 0.00 C ATOM 618 OG SER A 43 -13.150 -9.803 6.628 1.00 0.00 O ATOM 0 H SER A 43 -14.205 -8.344 4.608 1.00 0.00 H new ATOM 0 HA SER A 43 -15.860 -9.790 6.512 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.559 -7.798 6.825 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.214 -8.822 8.088 1.00 0.00 H new ATOM 0 HG SER A 43 -12.309 -9.725 7.125 1.00 0.00 H new ATOM 624 N PHE A 44 -16.606 -7.633 7.909 1.00 0.00 N ATOM 625 CA PHE A 44 -17.470 -6.656 8.522 1.00 0.00 C ATOM 626 C PHE A 44 -16.746 -6.081 9.750 1.00 0.00 C ATOM 627 O PHE A 44 -16.650 -6.769 10.764 1.00 0.00 O ATOM 628 CB PHE A 44 -18.781 -7.359 8.889 1.00 0.00 C ATOM 629 CG PHE A 44 -18.689 -8.759 9.480 1.00 0.00 C ATOM 630 CD1 PHE A 44 -18.599 -9.878 8.629 1.00 0.00 C ATOM 631 CD2 PHE A 44 -18.720 -8.947 10.875 1.00 0.00 C ATOM 632 CE1 PHE A 44 -18.535 -11.174 9.169 1.00 0.00 C ATOM 633 CE2 PHE A 44 -18.647 -10.242 11.415 1.00 0.00 C ATOM 634 CZ PHE A 44 -18.556 -11.357 10.563 1.00 0.00 C ATOM 0 H PHE A 44 -16.259 -8.313 8.585 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.704 -5.826 7.855 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -19.312 -6.728 9.601 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.396 -7.413 7.991 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -18.579 -9.740 7.558 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.800 -8.093 11.532 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -18.470 -12.030 8.513 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.661 -10.381 12.486 1.00 0.00 H new ATOM 0 HZ PHE A 44 -18.502 -12.352 10.979 1.00 0.00 H new ATOM 644 N PRO A 45 -16.216 -4.846 9.696 1.00 0.00 N ATOM 645 CA PRO A 45 -16.212 -3.940 8.555 1.00 0.00 C ATOM 646 C PRO A 45 -15.231 -4.419 7.473 1.00 0.00 C ATOM 647 O PRO A 45 -14.274 -5.128 7.784 1.00 0.00 O ATOM 648 CB PRO A 45 -15.774 -2.588 9.127 1.00 0.00 C ATOM 649 CG PRO A 45 -14.865 -2.981 10.290 1.00 0.00 C ATOM 650 CD PRO A 45 -15.551 -4.232 10.834 1.00 0.00 C ATOM 0 HA PRO A 45 -17.189 -3.886 8.075 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.244 -1.990 8.386 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.626 -1.998 9.463 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.847 -3.187 9.958 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.802 -2.193 11.041 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.826 -4.914 11.278 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.268 -3.977 11.615 1.00 0.00 H new ATOM 658 N PRO A 46 -15.448 -4.033 6.205 1.00 0.00 N ATOM 659 CA PRO A 46 -14.539 -4.325 5.108 1.00 0.00 C ATOM 660 C PRO A 46 -13.321 -3.399 5.194 1.00 0.00 C ATOM 661 O PRO A 46 -13.473 -2.189 5.352 1.00 0.00 O ATOM 662 CB PRO A 46 -15.356 -4.068 3.839 1.00 0.00 C ATOM 663 CG PRO A 46 -16.320 -2.959 4.266 1.00 0.00 C ATOM 664 CD PRO A 46 -16.607 -3.297 5.730 1.00 0.00 C ATOM 0 HA PRO A 46 -14.157 -5.346 5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.723 -3.755 3.009 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.888 -4.962 3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -15.871 -1.971 4.160 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.230 -2.962 3.665 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.762 -2.391 6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.514 -3.895 5.822 1.00 0.00 H new ATOM 672 N GLN A 47 -12.117 -3.975 5.111 1.00 0.00 N ATOM 673 CA GLN A 47 -10.850 -3.281 5.253 1.00 0.00 C ATOM 674 C GLN A 47 -10.026 -3.482 3.981 1.00 0.00 C ATOM 675 O GLN A 47 -9.982 -4.590 3.451 1.00 0.00 O ATOM 676 CB GLN A 47 -10.121 -3.866 6.465 1.00 0.00 C ATOM 677 CG GLN A 47 -10.840 -3.586 7.793 1.00 0.00 C ATOM 678 CD GLN A 47 -11.013 -2.094 8.072 1.00 0.00 C ATOM 679 OE1 GLN A 47 -12.130 -1.621 8.272 1.00 0.00 O ATOM 680 NE2 GLN A 47 -9.907 -1.346 8.092 1.00 0.00 N ATOM 0 H GLN A 47 -12.003 -4.974 4.937 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.003 -2.212 5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.018 -4.943 6.334 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.113 -3.453 6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.820 -4.064 7.778 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.277 -4.040 8.608 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.998 -1.775 7.921 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.971 -0.345 8.278 1.00 0.00 H new ATOM 689 N CYS A 48 -9.391 -2.410 3.489 1.00 0.00 N ATOM 690 CA CYS A 48 -8.688 -2.383 2.214 1.00 0.00 C ATOM 691 C CYS A 48 -7.174 -2.322 2.409 1.00 0.00 C ATOM 692 O CYS A 48 -6.686 -1.876 3.447 1.00 0.00 O ATOM 693 CB CYS A 48 -9.173 -1.181 1.408 1.00 0.00 C ATOM 694 SG CYS A 48 -10.839 -1.286 0.709 1.00 0.00 S ATOM 0 H CYS A 48 -9.355 -1.519 3.984 1.00 0.00 H new ATOM 0 HA CYS A 48 -8.905 -3.304 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.129 -0.301 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.471 -1.015 0.591 1.00 0.00 H new ATOM 699 N ARG A 49 -6.435 -2.775 1.388 1.00 0.00 N ATOM 700 CA ARG A 49 -4.979 -2.817 1.383 1.00 0.00 C ATOM 701 C ARG A 49 -4.465 -2.727 -0.051 1.00 0.00 C ATOM 702 O ARG A 49 -5.057 -3.274 -0.982 1.00 0.00 O ATOM 703 CB ARG A 49 -4.511 -4.091 2.094 1.00 0.00 C ATOM 704 CG ARG A 49 -2.993 -4.331 2.159 1.00 0.00 C ATOM 705 CD ARG A 49 -2.421 -5.158 1.002 1.00 0.00 C ATOM 706 NE ARG A 49 -3.053 -6.481 0.885 1.00 0.00 N ATOM 707 CZ ARG A 49 -3.857 -6.887 -0.113 1.00 0.00 C ATOM 708 NH1 ARG A 49 -4.268 -6.040 -1.067 1.00 0.00 N ATOM 709 NH2 ARG A 49 -4.258 -8.164 -0.155 1.00 0.00 N ATOM 0 H ARG A 49 -6.849 -3.129 0.526 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.569 -1.964 1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.896 -4.072 3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.969 -4.946 1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.488 -3.365 2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.759 -4.835 3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.556 -4.611 0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.348 -5.284 1.146 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.864 -7.152 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.971 -5.065 -1.045 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.878 -6.371 -1.815 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.953 -8.818 0.566 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.868 -8.482 -0.908 1.00 0.00 H new ATOM 723 N CYS A 50 -3.339 -2.030 -0.201 1.00 0.00 N ATOM 724 CA CYS A 50 -2.687 -1.762 -1.477 1.00 0.00 C ATOM 725 C CYS A 50 -1.648 -2.846 -1.752 1.00 0.00 C ATOM 726 O CYS A 50 -0.727 -3.016 -0.958 1.00 0.00 O ATOM 727 CB CYS A 50 -2.018 -0.381 -1.440 1.00 0.00 C ATOM 728 SG CYS A 50 -1.015 -0.032 -2.909 1.00 0.00 S ATOM 0 H CYS A 50 -2.841 -1.624 0.591 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.429 -1.768 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.787 0.385 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.387 -0.314 -0.553 1.00 0.00 H new ATOM 733 N TYR A 51 -1.790 -3.566 -2.872 1.00 0.00 N ATOM 734 CA TYR A 51 -0.970 -4.718 -3.233 1.00 0.00 C ATOM 735 C TYR A 51 0.003 -4.371 -4.371 1.00 0.00 C ATOM 736 O TYR A 51 0.471 -5.261 -5.080 1.00 0.00 O ATOM 737 CB TYR A 51 -1.903 -5.866 -3.666 1.00 0.00 C ATOM 738 CG TYR A 51 -1.524 -7.267 -3.212 1.00 0.00 C ATOM 739 CD1 TYR A 51 -0.184 -7.631 -2.970 1.00 0.00 C ATOM 740 CD2 TYR A 51 -2.542 -8.224 -3.037 1.00 0.00 C ATOM 741 CE1 TYR A 51 0.125 -8.919 -2.502 1.00 0.00 C ATOM 742 CE2 TYR A 51 -2.234 -9.509 -2.561 1.00 0.00 C ATOM 743 CZ TYR A 51 -0.900 -9.854 -2.284 1.00 0.00 C ATOM 744 OH TYR A 51 -0.598 -11.094 -1.802 1.00 0.00 O ATOM 0 H TYR A 51 -2.502 -3.352 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.375 -5.019 -2.371 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.904 -5.648 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.959 -5.865 -4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.608 -6.917 -3.145 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.565 -7.969 -3.270 1.00 0.00 H new ATOM 0 HE1 TYR A 51 1.152 -9.191 -2.310 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.022 -10.232 -2.408 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.421 -11.618 -1.708 1.00 0.00 H new ATOM 754 N ASP A 52 0.288 -3.079 -4.569 1.00 0.00 N ATOM 755 CA ASP A 52 1.107 -2.594 -5.667 1.00 0.00 C ATOM 756 C ASP A 52 2.531 -3.144 -5.572 1.00 0.00 C ATOM 757 O ASP A 52 3.033 -3.384 -4.474 1.00 0.00 O ATOM 758 CB ASP A 52 1.103 -1.062 -5.644 1.00 0.00 C ATOM 759 CG ASP A 52 1.852 -0.444 -6.821 1.00 0.00 C ATOM 760 OD1 ASP A 52 1.753 -0.950 -7.936 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.592 0.664 -6.536 1.00 0.00 O ATOM 0 H ASP A 52 -0.052 -2.337 -3.958 1.00 0.00 H new ATOM 0 HA ASP A 52 0.693 -2.942 -6.613 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.072 -0.707 -5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.553 -0.717 -4.713 1.00 0.00 H new ATOM 767 N ILE A 53 3.179 -3.310 -6.731 1.00 0.00 N ATOM 768 CA ILE A 53 4.550 -3.784 -6.839 1.00 0.00 C ATOM 769 C ILE A 53 5.410 -2.580 -7.197 1.00 0.00 C ATOM 770 O ILE A 53 5.117 -1.865 -8.155 1.00 0.00 O ATOM 771 CB ILE A 53 4.688 -4.888 -7.903 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.616 -5.985 -7.778 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.103 -5.491 -7.847 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.571 -6.655 -6.404 1.00 0.00 C ATOM 0 H ILE A 53 2.750 -3.112 -7.635 1.00 0.00 H new ATOM 0 HA ILE A 53 4.869 -4.227 -5.895 1.00 0.00 H new ATOM 0 HB ILE A 53 4.528 -4.422 -8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.639 -5.551 -7.992 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.799 -6.746 -8.536 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.196 -6.272 -8.602 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.839 -4.710 -8.040 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.278 -5.918 -6.860 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.791 -7.416 -6.396 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.534 -7.121 -6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.356 -5.907 -5.641 1.00 0.00 H new ATOM 786 N THR A 54 6.453 -2.358 -6.396 1.00 0.00 N ATOM 787 CA THR A 54 7.387 -1.257 -6.532 1.00 0.00 C ATOM 788 C THR A 54 8.805 -1.790 -6.335 1.00 0.00 C ATOM 789 O THR A 54 9.020 -3.001 -6.284 1.00 0.00 O ATOM 790 CB THR A 54 7.050 -0.158 -5.508 1.00 0.00 C ATOM 791 OG1 THR A 54 7.206 -0.642 -4.192 1.00 0.00 O ATOM 792 CG2 THR A 54 5.621 0.367 -5.670 1.00 0.00 C ATOM 0 H THR A 54 6.672 -2.967 -5.608 1.00 0.00 H new ATOM 0 HA THR A 54 7.314 -0.816 -7.526 1.00 0.00 H new ATOM 0 HB THR A 54 7.744 0.662 -5.694 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.020 -1.604 -4.173 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.431 1.140 -4.926 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.499 0.787 -6.668 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.915 -0.452 -5.531 1.00 0.00 H new ATOM 800 N ASP A 55 9.768 -0.875 -6.210 1.00 0.00 N ATOM 801 CA ASP A 55 11.154 -1.153 -5.883 1.00 0.00 C ATOM 802 C ASP A 55 11.629 -0.279 -4.712 1.00 0.00 C ATOM 803 O ASP A 55 12.822 -0.231 -4.416 1.00 0.00 O ATOM 804 CB ASP A 55 11.971 -0.856 -7.137 1.00 0.00 C ATOM 805 CG ASP A 55 11.642 -1.822 -8.272 1.00 0.00 C ATOM 806 OD1 ASP A 55 10.968 -1.428 -9.222 1.00 0.00 O ATOM 807 OD2 ASP A 55 12.128 -3.088 -8.140 1.00 0.00 O ATOM 0 H ASP A 55 9.588 0.120 -6.341 1.00 0.00 H new ATOM 0 HA ASP A 55 11.274 -2.191 -5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.778 0.166 -7.463 1.00 0.00 H new ATOM 0 HB3 ASP A 55 13.033 -0.920 -6.902 1.00 0.00 H new ATOM 813 N PHE A 56 10.698 0.433 -4.068 1.00 0.00 N ATOM 814 CA PHE A 56 10.947 1.482 -3.094 1.00 0.00 C ATOM 815 C PHE A 56 9.814 1.516 -2.068 1.00 0.00 C ATOM 816 O PHE A 56 8.896 0.698 -2.110 1.00 0.00 O ATOM 817 CB PHE A 56 11.054 2.816 -3.850 1.00 0.00 C ATOM 818 CG PHE A 56 9.964 3.027 -4.888 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.672 3.416 -4.488 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.231 2.799 -6.253 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.648 3.542 -5.441 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.207 2.940 -7.206 1.00 0.00 C ATOM 823 CZ PHE A 56 7.915 3.312 -6.801 1.00 0.00 C ATOM 0 H PHE A 56 9.702 0.279 -4.226 1.00 0.00 H new ATOM 0 HA PHE A 56 11.875 1.297 -2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.019 3.634 -3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.025 2.866 -4.342 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.468 3.618 -3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.224 2.515 -6.568 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.652 3.817 -5.127 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.414 2.762 -8.251 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.129 3.421 -7.533 1.00 0.00 H new ATOM 833 N CYS A 57 9.878 2.492 -1.158 1.00 0.00 N ATOM 834 CA CYS A 57 8.849 2.770 -0.167 1.00 0.00 C ATOM 835 C CYS A 57 8.546 4.265 -0.164 1.00 0.00 C ATOM 836 O CYS A 57 9.439 5.088 -0.356 1.00 0.00 O ATOM 837 CB CYS A 57 9.316 2.293 1.209 1.00 0.00 C ATOM 838 SG CYS A 57 8.194 2.661 2.584 1.00 0.00 S ATOM 0 H CYS A 57 10.674 3.127 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 57 7.933 2.233 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.470 1.215 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.284 2.746 1.422 1.00 0.00 H new ATOM 843 N TYR A 58 7.272 4.597 0.056 1.00 0.00 N ATOM 844 CA TYR A 58 6.778 5.953 0.222 1.00 0.00 C ATOM 845 C TYR A 58 6.863 6.340 1.704 1.00 0.00 C ATOM 846 O TYR A 58 6.920 5.454 2.555 1.00 0.00 O ATOM 847 CB TYR A 58 5.320 5.986 -0.254 1.00 0.00 C ATOM 848 CG TYR A 58 5.129 5.861 -1.752 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.474 6.940 -2.586 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.596 4.685 -2.314 1.00 0.00 C ATOM 851 CE1 TYR A 58 5.279 6.851 -3.975 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.397 4.598 -3.703 1.00 0.00 C ATOM 853 CZ TYR A 58 4.744 5.679 -4.533 1.00 0.00 C ATOM 854 OH TYR A 58 4.574 5.583 -5.883 1.00 0.00 O ATOM 0 H TYR A 58 6.533 3.897 0.125 1.00 0.00 H new ATOM 0 HA TYR A 58 7.372 6.659 -0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.776 5.177 0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.867 6.920 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.890 7.840 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.340 3.850 -1.678 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.540 7.683 -4.612 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.977 3.700 -4.133 1.00 0.00 H new ATOM 0 HH TYR A 58 4.194 4.707 -6.103 1.00 0.00 H new ATOM 864 N PRO A 59 6.847 7.639 2.050 1.00 0.00 N ATOM 865 CA PRO A 59 6.776 8.071 3.439 1.00 0.00 C ATOM 866 C PRO A 59 5.488 7.581 4.106 1.00 0.00 C ATOM 867 O PRO A 59 4.532 7.192 3.433 1.00 0.00 O ATOM 868 CB PRO A 59 6.851 9.601 3.411 1.00 0.00 C ATOM 869 CG PRO A 59 6.359 9.958 2.009 1.00 0.00 C ATOM 870 CD PRO A 59 6.857 8.789 1.160 1.00 0.00 C ATOM 0 HA PRO A 59 7.592 7.652 4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.223 10.048 4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.867 9.956 3.582 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.273 10.049 1.973 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.769 10.908 1.667 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.211 8.625 0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.859 8.980 0.775 1.00 0.00 H new ATOM 878 N SER A 60 5.485 7.601 5.444 1.00 0.00 N ATOM 879 CA SER A 60 4.392 7.144 6.278 1.00 0.00 C ATOM 880 C SER A 60 3.071 7.808 5.906 1.00 0.00 C ATOM 881 O SER A 60 3.018 9.007 5.635 1.00 0.00 O ATOM 882 CB SER A 60 4.734 7.387 7.750 1.00 0.00 C ATOM 883 OG SER A 60 5.604 8.491 7.911 1.00 0.00 O ATOM 0 H SER A 60 6.276 7.950 5.985 1.00 0.00 H new ATOM 0 HA SER A 60 4.261 6.075 6.111 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.817 7.562 8.312 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.199 6.494 8.168 1.00 0.00 H new ATOM 0 HG SER A 60 5.799 8.618 8.863 1.00 0.00 H new ATOM 889 N CYS A 61 2.010 6.995 5.906 1.00 0.00 N ATOM 890 CA CYS A 61 0.644 7.422 5.621 1.00 0.00 C ATOM 891 C CYS A 61 -0.122 7.649 6.919 1.00 0.00 C ATOM 892 O CYS A 61 0.384 7.381 8.008 1.00 0.00 O ATOM 893 CB CYS A 61 -0.074 6.392 4.732 1.00 0.00 C ATOM 894 SG CYS A 61 -1.083 6.974 3.329 1.00 0.00 S ATOM 0 H CYS A 61 2.083 5.998 6.110 1.00 0.00 H new ATOM 0 HA CYS A 61 0.683 8.366 5.077 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.684 5.718 4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.721 5.797 5.377 1.00 0.00 H new ATOM 899 N SER A 62 -1.358 8.131 6.769 1.00 0.00 N ATOM 900 CA SER A 62 -2.267 8.461 7.854 1.00 0.00 C ATOM 901 C SER A 62 -3.622 7.809 7.576 1.00 0.00 C ATOM 902 O SER A 62 -4.195 8.098 6.502 1.00 0.00 O ATOM 903 CB SER A 62 -2.370 9.987 7.959 1.00 0.00 C ATOM 904 OG SER A 62 -3.189 10.365 9.044 1.00 0.00 O ATOM 905 OXT SER A 62 -4.063 7.008 8.428 1.00 0.00 O ATOM 0 H SER A 62 -1.763 8.307 5.849 1.00 0.00 H new ATOM 0 HA SER A 62 -1.903 8.081 8.809 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.375 10.415 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.777 10.392 7.033 1.00 0.00 H new ATOM 0 HG SER A 62 -3.238 11.343 9.092 1.00 0.00 H new TER 911 SER A 62