USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 289 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 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.34) USER MOD Single : A 7 SER OG : rot 118:sc= -0.257 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= -0.0122 (180deg=-0.0122) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.199 X(o=-0.2,f=-0.03) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 9.784 6.939 3.468 1.00 0.00 N ATOM 23 CA PHE A 2 8.529 7.229 2.708 1.00 0.00 C ATOM 24 C PHE A 2 7.463 6.167 3.003 1.00 0.00 C ATOM 25 O PHE A 2 7.721 5.185 3.674 1.00 0.00 O ATOM 26 CB PHE A 2 8.943 7.184 1.234 1.00 0.00 C ATOM 27 CG PHE A 2 8.813 8.563 0.632 1.00 0.00 C ATOM 28 CD1 PHE A 2 9.830 9.508 0.820 1.00 0.00 C ATOM 29 CD2 PHE A 2 7.677 8.898 -0.114 1.00 0.00 C ATOM 30 CE1 PHE A 2 9.709 10.787 0.264 1.00 0.00 C ATOM 31 CE2 PHE A 2 7.556 10.177 -0.669 1.00 0.00 C ATOM 32 CZ PHE A 2 8.572 11.121 -0.481 1.00 0.00 C ATOM 0 HA PHE A 2 8.094 8.190 2.983 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.971 6.832 1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.316 6.478 0.690 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.708 9.250 1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.894 8.169 -0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.493 11.516 0.410 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.678 10.436 -1.243 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.479 12.107 -0.911 1.00 0.00 H new ATOM 42 N GLU A 3 6.267 6.359 2.503 1.00 0.00 N ATOM 43 CA GLU A 3 5.179 5.363 2.749 1.00 0.00 C ATOM 44 C GLU A 3 5.193 4.281 1.660 1.00 0.00 C ATOM 45 O GLU A 3 5.809 4.442 0.621 1.00 0.00 O ATOM 46 CB GLU A 3 3.877 6.167 2.692 1.00 0.00 C ATOM 47 CG GLU A 3 2.942 5.708 3.814 1.00 0.00 C ATOM 48 CD GLU A 3 2.883 6.780 4.904 1.00 0.00 C ATOM 49 OE1 GLU A 3 3.790 6.819 5.720 1.00 0.00 O ATOM 50 OE2 GLU A 3 1.931 7.543 4.906 1.00 0.00 O ATOM 0 H GLU A 3 5.997 7.162 1.935 1.00 0.00 H new ATOM 0 HA GLU A 3 5.298 4.853 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.090 7.231 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.395 6.030 1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.944 5.524 3.417 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.297 4.767 4.234 1.00 0.00 H new ATOM 57 N CYS A 4 4.522 3.182 1.895 1.00 0.00 N ATOM 58 CA CYS A 4 4.494 2.083 0.881 1.00 0.00 C ATOM 59 C CYS A 4 3.434 2.371 -0.187 1.00 0.00 C ATOM 60 O CYS A 4 2.256 2.139 0.015 1.00 0.00 O ATOM 61 CB CYS A 4 4.133 0.814 1.660 1.00 0.00 C ATOM 62 SG CYS A 4 5.449 0.406 2.836 1.00 0.00 S ATOM 0 H CYS A 4 3.991 2.998 2.746 1.00 0.00 H new ATOM 0 HA CYS A 4 5.450 1.984 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.193 0.960 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.983 -0.015 0.969 1.00 0.00 H new ATOM 67 N SER A 5 3.847 2.865 -1.326 1.00 0.00 N ATOM 68 CA SER A 5 2.870 3.158 -2.419 1.00 0.00 C ATOM 69 C SER A 5 2.514 1.868 -3.174 1.00 0.00 C ATOM 70 O SER A 5 1.532 1.813 -3.890 1.00 0.00 O ATOM 71 CB SER A 5 3.584 4.147 -3.342 1.00 0.00 C ATOM 72 OG SER A 5 2.649 4.686 -4.269 1.00 0.00 O ATOM 0 H SER A 5 4.820 3.079 -1.547 1.00 0.00 H new ATOM 0 HA SER A 5 1.935 3.567 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.035 4.948 -2.756 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.393 3.646 -3.874 1.00 0.00 H new ATOM 0 HG SER A 5 3.104 5.321 -4.861 1.00 0.00 H new ATOM 78 N PHE A 6 3.305 0.829 -3.017 1.00 0.00 N ATOM 79 CA PHE A 6 3.012 -0.457 -3.718 1.00 0.00 C ATOM 80 C PHE A 6 2.140 -1.350 -2.830 1.00 0.00 C ATOM 81 O PHE A 6 1.075 -1.780 -3.231 1.00 0.00 O ATOM 82 CB PHE A 6 4.379 -1.105 -3.955 1.00 0.00 C ATOM 83 CG PHE A 6 4.948 -0.626 -5.269 1.00 0.00 C ATOM 84 CD1 PHE A 6 5.629 0.596 -5.334 1.00 0.00 C ATOM 85 CD2 PHE A 6 4.793 -1.404 -6.422 1.00 0.00 C ATOM 86 CE1 PHE A 6 6.159 1.037 -6.552 1.00 0.00 C ATOM 87 CE2 PHE A 6 5.323 -0.962 -7.640 1.00 0.00 C ATOM 88 CZ PHE A 6 6.005 0.259 -7.705 1.00 0.00 C ATOM 0 H PHE A 6 4.141 0.821 -2.432 1.00 0.00 H new ATOM 0 HA PHE A 6 2.470 -0.305 -4.651 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.058 -0.853 -3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.281 -2.191 -3.964 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.745 1.198 -4.445 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.265 -2.345 -6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.687 1.978 -6.602 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.206 -1.563 -8.530 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.412 0.601 -8.645 1.00 0.00 H new ATOM 98 N SER A 7 2.580 -1.625 -1.625 1.00 0.00 N ATOM 99 CA SER A 7 1.773 -2.485 -0.708 1.00 0.00 C ATOM 100 C SER A 7 0.842 -1.619 0.149 1.00 0.00 C ATOM 101 O SER A 7 1.025 -0.421 0.265 1.00 0.00 O ATOM 102 CB SER A 7 2.791 -3.219 0.169 1.00 0.00 C ATOM 103 OG SER A 7 3.488 -2.280 0.980 1.00 0.00 O ATOM 0 H SER A 7 3.463 -1.290 -1.239 1.00 0.00 H new ATOM 0 HA SER A 7 1.141 -3.184 -1.256 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.284 -3.951 0.797 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.495 -3.768 -0.456 1.00 0.00 H new ATOM 0 HG SER A 7 3.312 -2.470 1.925 1.00 0.00 H new ATOM 109 N CYS A 8 -0.153 -2.222 0.747 1.00 0.00 N ATOM 110 CA CYS A 8 -1.105 -1.447 1.601 1.00 0.00 C ATOM 111 C CYS A 8 -1.127 -2.021 3.023 1.00 0.00 C ATOM 112 O CYS A 8 -1.032 -1.293 3.993 1.00 0.00 O ATOM 113 CB CYS A 8 -2.465 -1.614 0.920 1.00 0.00 C ATOM 114 SG CYS A 8 -3.765 -0.905 1.961 1.00 0.00 S ATOM 0 H CYS A 8 -0.348 -3.221 0.681 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.826 -0.398 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.457 -1.123 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.665 -2.671 0.742 1.00 0.00 H new ATOM 119 N GLU A 9 -1.244 -3.321 3.153 1.00 0.00 N ATOM 120 CA GLU A 9 -1.263 -3.945 4.511 1.00 0.00 C ATOM 121 C GLU A 9 0.166 -4.264 4.969 1.00 0.00 C ATOM 122 O GLU A 9 0.506 -4.095 6.124 1.00 0.00 O ATOM 123 CB GLU A 9 -2.068 -5.237 4.348 1.00 0.00 C ATOM 124 CG GLU A 9 -2.317 -5.866 5.724 1.00 0.00 C ATOM 125 CD GLU A 9 -3.347 -5.033 6.493 1.00 0.00 C ATOM 126 OE1 GLU A 9 -4.523 -5.159 6.196 1.00 0.00 O ATOM 127 OE2 GLU A 9 -2.941 -4.284 7.367 1.00 0.00 O ATOM 0 H GLU A 9 -1.327 -3.976 2.376 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.700 -3.283 5.259 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.018 -5.026 3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.527 -5.936 3.710 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.676 -6.889 5.608 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.384 -5.917 6.285 1.00 0.00 H new ATOM 134 N ILE A 10 0.998 -4.733 4.070 1.00 0.00 N ATOM 135 CA ILE A 10 2.405 -5.075 4.446 1.00 0.00 C ATOM 136 C ILE A 10 3.245 -3.802 4.612 1.00 0.00 C ATOM 137 O ILE A 10 3.004 -2.796 3.969 1.00 0.00 O ATOM 138 CB ILE A 10 2.936 -5.928 3.285 1.00 0.00 C ATOM 139 CG1 ILE A 10 2.139 -7.240 3.199 1.00 0.00 C ATOM 140 CG2 ILE A 10 4.420 -6.242 3.509 1.00 0.00 C ATOM 141 CD1 ILE A 10 2.409 -8.101 4.438 1.00 0.00 C ATOM 0 H ILE A 10 0.762 -4.894 3.091 1.00 0.00 H new ATOM 0 HA ILE A 10 2.455 -5.606 5.396 1.00 0.00 H new ATOM 0 HB ILE A 10 2.822 -5.375 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.074 -7.023 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.419 -7.787 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.793 -6.847 2.683 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.985 -5.311 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.539 -6.791 4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.840 -9.028 4.368 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.473 -8.332 4.496 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.106 -7.556 5.332 1.00 0.00 H new ATOM 153 N GLU A 11 4.234 -3.845 5.472 1.00 0.00 N ATOM 154 CA GLU A 11 5.103 -2.648 5.692 1.00 0.00 C ATOM 155 C GLU A 11 6.316 -2.681 4.748 1.00 0.00 C ATOM 156 O GLU A 11 6.822 -1.652 4.345 1.00 0.00 O ATOM 157 CB GLU A 11 5.553 -2.741 7.152 1.00 0.00 C ATOM 158 CG GLU A 11 5.629 -1.334 7.751 1.00 0.00 C ATOM 159 CD GLU A 11 6.970 -1.152 8.465 1.00 0.00 C ATOM 160 OE1 GLU A 11 7.929 -0.796 7.800 1.00 0.00 O ATOM 161 OE2 GLU A 11 7.015 -1.371 9.664 1.00 0.00 O ATOM 0 H GLU A 11 4.477 -4.662 6.033 1.00 0.00 H new ATOM 0 HA GLU A 11 4.574 -1.717 5.489 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.854 -3.353 7.721 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.526 -3.228 7.214 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.520 -0.587 6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.809 -1.181 8.452 1.00 0.00 H new ATOM 168 N LYS A 12 6.783 -3.855 4.388 1.00 0.00 N ATOM 169 CA LYS A 12 7.956 -3.948 3.463 1.00 0.00 C ATOM 170 C LYS A 12 7.479 -3.887 2.008 1.00 0.00 C ATOM 171 O LYS A 12 6.501 -4.514 1.641 1.00 0.00 O ATOM 172 CB LYS A 12 8.604 -5.302 3.766 1.00 0.00 C ATOM 173 CG LYS A 12 9.413 -5.204 5.062 1.00 0.00 C ATOM 174 CD LYS A 12 10.312 -6.436 5.205 1.00 0.00 C ATOM 175 CE LYS A 12 9.484 -7.628 5.699 1.00 0.00 C ATOM 176 NZ LYS A 12 9.850 -7.789 7.136 1.00 0.00 N ATOM 0 H LYS A 12 6.402 -4.750 4.695 1.00 0.00 H new ATOM 0 HA LYS A 12 8.660 -3.128 3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.837 -6.071 3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.253 -5.599 2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.019 -4.298 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.741 -5.131 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.773 -6.674 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.121 -6.228 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.416 -7.441 5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.713 -8.529 5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.321 -8.588 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.870 -7.973 7.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.614 -6.919 7.654 1.00 0.00 H new ATOM 190 N GLU A 13 8.157 -3.135 1.177 1.00 0.00 N ATOM 191 CA GLU A 13 7.741 -3.027 -0.255 1.00 0.00 C ATOM 192 C GLU A 13 8.528 -4.018 -1.120 1.00 0.00 C ATOM 193 O GLU A 13 7.970 -4.693 -1.964 1.00 0.00 O ATOM 194 CB GLU A 13 8.067 -1.585 -0.655 1.00 0.00 C ATOM 195 CG GLU A 13 7.341 -1.234 -1.957 1.00 0.00 C ATOM 196 CD GLU A 13 8.358 -1.135 -3.097 1.00 0.00 C ATOM 197 OE1 GLU A 13 8.608 -2.146 -3.732 1.00 0.00 O ATOM 198 OE2 GLU A 13 8.872 -0.050 -3.313 1.00 0.00 O ATOM 0 H GLU A 13 8.982 -2.591 1.429 1.00 0.00 H new ATOM 0 HA GLU A 13 6.686 -3.261 -0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.764 -0.900 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.143 -1.468 -0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.595 -1.995 -2.186 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.810 -0.289 -1.846 1.00 0.00 H new ATOM 205 N GLY A 14 9.820 -4.104 -0.917 1.00 0.00 N ATOM 206 CA GLY A 14 10.652 -5.045 -1.724 1.00 0.00 C ATOM 207 C GLY A 14 12.074 -4.493 -1.835 1.00 0.00 C ATOM 208 O GLY A 14 13.016 -5.084 -1.343 1.00 0.00 O ATOM 0 H GLY A 14 10.334 -3.560 -0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.667 -6.029 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.220 -5.171 -2.717 1.00 0.00 H new ATOM 212 N ASP A 15 12.232 -3.359 -2.473 1.00 0.00 N ATOM 213 CA ASP A 15 13.596 -2.754 -2.613 1.00 0.00 C ATOM 214 C ASP A 15 13.885 -1.817 -1.434 1.00 0.00 C ATOM 215 O ASP A 15 15.022 -1.642 -1.039 1.00 0.00 O ATOM 216 CB ASP A 15 13.562 -1.969 -3.928 1.00 0.00 C ATOM 217 CG ASP A 15 14.986 -1.820 -4.472 1.00 0.00 C ATOM 218 OD1 ASP A 15 15.677 -0.917 -4.030 1.00 0.00 O ATOM 219 OD2 ASP A 15 15.360 -2.613 -5.320 1.00 0.00 O ATOM 0 H ASP A 15 11.477 -2.825 -2.903 1.00 0.00 H new ATOM 0 HA ASP A 15 14.379 -3.512 -2.617 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.936 -2.485 -4.656 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.119 -0.986 -3.766 1.00 0.00 H new ATOM 224 N LYS A 16 12.865 -1.215 -0.871 1.00 0.00 N ATOM 225 CA LYS A 16 13.077 -0.291 0.285 1.00 0.00 C ATOM 226 C LYS A 16 11.909 -0.400 1.279 1.00 0.00 C ATOM 227 O LYS A 16 10.762 -0.497 0.879 1.00 0.00 O ATOM 228 CB LYS A 16 13.146 1.114 -0.328 1.00 0.00 C ATOM 229 CG LYS A 16 11.803 1.471 -0.973 1.00 0.00 C ATOM 230 CD LYS A 16 11.932 2.794 -1.729 1.00 0.00 C ATOM 231 CE LYS A 16 10.535 3.309 -2.094 1.00 0.00 C ATOM 232 NZ LYS A 16 10.712 4.038 -3.383 1.00 0.00 N ATOM 0 H LYS A 16 11.894 -1.325 -1.163 1.00 0.00 H new ATOM 0 HA LYS A 16 13.983 -0.531 0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.394 1.844 0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.940 1.156 -1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.494 0.679 -1.656 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.031 1.552 -0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.453 3.528 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.527 2.654 -2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.827 2.487 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.143 3.968 -1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.796 4.419 -3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.385 4.820 -3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.079 3.384 -4.104 1.00 0.00 H new ATOM 246 N PRO A 17 12.242 -0.383 2.549 1.00 0.00 N ATOM 247 CA PRO A 17 11.208 -0.484 3.611 1.00 0.00 C ATOM 248 C PRO A 17 10.448 0.842 3.750 1.00 0.00 C ATOM 249 O PRO A 17 11.037 1.907 3.736 1.00 0.00 O ATOM 250 CB PRO A 17 12.016 -0.780 4.871 1.00 0.00 C ATOM 251 CG PRO A 17 13.380 -0.227 4.601 1.00 0.00 C ATOM 252 CD PRO A 17 13.596 -0.273 3.109 1.00 0.00 C ATOM 0 HA PRO A 17 10.455 -1.245 3.403 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.567 -0.311 5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.057 -1.851 5.070 1.00 0.00 H new ATOM 0 HG2 PRO A 17 13.460 0.796 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 17 14.141 -0.812 5.118 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.102 0.624 2.753 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.215 -1.123 2.823 1.00 0.00 H new ATOM 260 N CYS A 18 9.147 0.782 3.885 1.00 0.00 N ATOM 261 CA CYS A 18 8.342 2.035 4.028 1.00 0.00 C ATOM 262 C CYS A 18 7.205 1.825 5.035 1.00 0.00 C ATOM 263 O CYS A 18 6.992 0.732 5.525 1.00 0.00 O ATOM 264 CB CYS A 18 7.783 2.328 2.627 1.00 0.00 C ATOM 265 SG CYS A 18 7.172 0.804 1.859 1.00 0.00 S ATOM 0 H CYS A 18 8.606 -0.082 3.902 1.00 0.00 H new ATOM 0 HA CYS A 18 8.943 2.865 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.976 3.057 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.560 2.771 2.004 1.00 0.00 H new ATOM 270 N LYS A 19 6.473 2.866 5.349 1.00 0.00 N ATOM 271 CA LYS A 19 5.348 2.726 6.327 1.00 0.00 C ATOM 272 C LYS A 19 4.055 2.334 5.604 1.00 0.00 C ATOM 273 O LYS A 19 4.007 2.267 4.393 1.00 0.00 O ATOM 274 CB LYS A 19 5.206 4.104 6.979 1.00 0.00 C ATOM 275 CG LYS A 19 5.650 4.023 8.442 1.00 0.00 C ATOM 276 CD LYS A 19 7.180 3.995 8.513 1.00 0.00 C ATOM 277 CE LYS A 19 7.689 5.324 9.079 1.00 0.00 C ATOM 278 NZ LYS A 19 8.999 5.003 9.714 1.00 0.00 N ATOM 0 H LYS A 19 6.605 3.804 4.972 1.00 0.00 H new ATOM 0 HA LYS A 19 5.543 1.948 7.065 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.811 4.836 6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.171 4.442 6.920 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.266 4.879 8.997 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.238 3.129 8.909 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.510 3.169 9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.598 3.826 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.805 6.069 8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.989 5.736 9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.407 5.867 10.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.857 4.297 10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.648 4.620 8.997 1.00 0.00 H new ATOM 292 N LYS A 20 3.006 2.075 6.340 1.00 0.00 N ATOM 293 CA LYS A 20 1.717 1.683 5.694 1.00 0.00 C ATOM 294 C LYS A 20 0.996 2.925 5.156 1.00 0.00 C ATOM 295 O LYS A 20 0.763 3.880 5.874 1.00 0.00 O ATOM 296 CB LYS A 20 0.903 1.013 6.803 1.00 0.00 C ATOM 297 CG LYS A 20 1.349 -0.446 6.948 1.00 0.00 C ATOM 298 CD LYS A 20 1.002 -0.955 8.349 1.00 0.00 C ATOM 299 CE LYS A 20 2.241 -0.875 9.249 1.00 0.00 C ATOM 300 NZ LYS A 20 2.612 -2.292 9.529 1.00 0.00 N ATOM 0 H LYS A 20 2.985 2.118 7.359 1.00 0.00 H new ATOM 0 HA LYS A 20 1.864 1.015 4.845 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.044 1.544 7.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.160 1.059 6.568 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.859 -1.063 6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.422 -0.527 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.194 -0.359 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.646 -1.984 8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.055 -0.345 8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.024 -0.335 10.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.453 -2.316 10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.822 -2.770 10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.820 -2.780 8.634 1.00 0.00 H new ATOM 314 N LYS A 21 0.650 2.919 3.890 1.00 0.00 N ATOM 315 CA LYS A 21 -0.049 4.098 3.291 1.00 0.00 C ATOM 316 C LYS A 21 -1.568 3.902 3.346 1.00 0.00 C ATOM 317 O LYS A 21 -2.058 2.791 3.425 1.00 0.00 O ATOM 318 CB LYS A 21 0.438 4.157 1.839 1.00 0.00 C ATOM 319 CG LYS A 21 -0.030 5.463 1.188 1.00 0.00 C ATOM 320 CD LYS A 21 0.890 5.809 0.013 1.00 0.00 C ATOM 321 CE LYS A 21 0.077 6.487 -1.096 1.00 0.00 C ATOM 322 NZ LYS A 21 -0.151 5.426 -2.119 1.00 0.00 N ATOM 0 H LYS A 21 0.822 2.147 3.246 1.00 0.00 H new ATOM 0 HA LYS A 21 0.168 5.021 3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.526 4.094 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.053 3.303 1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.058 5.360 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.021 6.270 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.690 6.470 0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.363 4.905 -0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.867 6.873 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.618 7.333 -1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.900 5.730 -2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.728 5.262 -2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.440 4.545 -1.647 1.00 0.00 H new ATOM 336 N LYS A 22 -2.313 4.978 3.304 1.00 0.00 N ATOM 337 CA LYS A 22 -3.804 4.867 3.353 1.00 0.00 C ATOM 338 C LYS A 22 -4.382 4.855 1.933 1.00 0.00 C ATOM 339 O LYS A 22 -3.745 5.287 0.990 1.00 0.00 O ATOM 340 CB LYS A 22 -4.276 6.115 4.107 1.00 0.00 C ATOM 341 CG LYS A 22 -3.706 6.112 5.529 1.00 0.00 C ATOM 342 CD LYS A 22 -2.708 7.262 5.683 1.00 0.00 C ATOM 343 CE LYS A 22 -2.255 7.359 7.143 1.00 0.00 C ATOM 344 NZ LYS A 22 -2.070 8.816 7.398 1.00 0.00 N ATOM 0 H LYS A 22 -1.953 5.930 3.238 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.129 3.948 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.955 7.013 3.579 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.365 6.139 4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.512 6.217 6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.215 5.161 5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.847 7.099 5.035 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.168 8.200 5.372 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.999 6.933 7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.327 6.810 7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.760 8.960 8.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.351 9.193 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.971 9.313 7.243 1.00 0.00 H new ATOM 358 N CYS A 23 -5.590 4.372 1.777 1.00 0.00 N ATOM 359 CA CYS A 23 -6.223 4.340 0.422 1.00 0.00 C ATOM 360 C CYS A 23 -7.243 5.481 0.294 1.00 0.00 C ATOM 361 O CYS A 23 -7.444 6.249 1.217 1.00 0.00 O ATOM 362 CB CYS A 23 -6.918 2.977 0.332 1.00 0.00 C ATOM 363 SG CYS A 23 -5.744 1.737 -0.274 1.00 0.00 S ATOM 0 H CYS A 23 -6.166 3.998 2.531 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.495 4.471 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.298 2.685 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.776 3.038 -0.337 1.00 0.00 H new ATOM 368 N LYS A 24 -7.884 5.600 -0.842 1.00 0.00 N ATOM 369 CA LYS A 24 -8.888 6.695 -1.031 1.00 0.00 C ATOM 370 C LYS A 24 -10.196 6.366 -0.296 1.00 0.00 C ATOM 371 O LYS A 24 -10.292 5.378 0.410 1.00 0.00 O ATOM 372 CB LYS A 24 -9.122 6.769 -2.544 1.00 0.00 C ATOM 373 CG LYS A 24 -8.489 8.048 -3.100 1.00 0.00 C ATOM 374 CD LYS A 24 -9.558 8.888 -3.804 1.00 0.00 C ATOM 375 CE LYS A 24 -9.133 9.148 -5.253 1.00 0.00 C ATOM 376 NZ LYS A 24 -9.309 10.614 -5.457 1.00 0.00 N ATOM 0 H LYS A 24 -7.756 4.987 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.535 7.644 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.690 5.895 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.191 6.757 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.035 8.622 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.691 7.797 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.516 8.368 -3.783 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.696 9.833 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.098 8.849 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.745 8.577 -5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.036 10.864 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.305 10.869 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.709 11.133 -4.785 1.00 0.00 H new ATOM 390 N GLY A 25 -11.200 7.195 -0.453 1.00 0.00 N ATOM 391 CA GLY A 25 -12.503 6.948 0.235 1.00 0.00 C ATOM 392 C GLY A 25 -13.186 5.718 -0.370 1.00 0.00 C ATOM 393 O GLY A 25 -13.478 4.760 0.323 1.00 0.00 O ATOM 0 H GLY A 25 -11.171 8.035 -1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.338 6.796 1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.149 7.820 0.134 1.00 0.00 H new ATOM 397 N GLY A 26 -13.444 5.737 -1.656 1.00 0.00 N ATOM 398 CA GLY A 26 -14.111 4.569 -2.310 1.00 0.00 C ATOM 399 C GLY A 26 -13.052 3.596 -2.838 1.00 0.00 C ATOM 400 O GLY A 26 -13.112 3.161 -3.972 1.00 0.00 O ATOM 0 H GLY A 26 -13.221 6.512 -2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.760 4.062 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.744 4.911 -3.129 1.00 0.00 H new ATOM 404 N TRP A 27 -12.084 3.252 -2.021 1.00 0.00 N ATOM 405 CA TRP A 27 -11.016 2.306 -2.465 1.00 0.00 C ATOM 406 C TRP A 27 -10.805 1.219 -1.406 1.00 0.00 C ATOM 407 O TRP A 27 -10.606 1.506 -0.240 1.00 0.00 O ATOM 408 CB TRP A 27 -9.758 3.166 -2.615 1.00 0.00 C ATOM 409 CG TRP A 27 -9.700 3.730 -4.000 1.00 0.00 C ATOM 410 CD1 TRP A 27 -10.472 4.742 -4.460 1.00 0.00 C ATOM 411 CD2 TRP A 27 -8.842 3.333 -5.111 1.00 0.00 C ATOM 412 NE1 TRP A 27 -10.141 4.993 -5.778 1.00 0.00 N ATOM 413 CE2 TRP A 27 -9.143 4.152 -6.225 1.00 0.00 C ATOM 414 CE3 TRP A 27 -7.842 2.356 -5.258 1.00 0.00 C ATOM 415 CZ2 TRP A 27 -8.478 4.005 -7.442 1.00 0.00 C ATOM 416 CZ3 TRP A 27 -7.170 2.206 -6.483 1.00 0.00 C ATOM 417 CH2 TRP A 27 -7.487 3.029 -7.572 1.00 0.00 C ATOM 0 H TRP A 27 -11.989 3.588 -1.063 1.00 0.00 H new ATOM 0 HA TRP A 27 -11.272 1.799 -3.395 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -9.767 3.973 -1.883 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.869 2.567 -2.418 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -11.224 5.268 -3.890 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -10.581 5.713 -6.351 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.589 1.717 -4.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -8.727 4.641 -8.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.404 1.451 -6.586 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.966 2.909 -8.510 1.00 0.00 H new ATOM 428 N LYS A 28 -10.849 -0.026 -1.809 1.00 0.00 N ATOM 429 CA LYS A 28 -10.655 -1.145 -0.837 1.00 0.00 C ATOM 430 C LYS A 28 -9.190 -1.595 -0.830 1.00 0.00 C ATOM 431 O LYS A 28 -8.620 -1.905 -1.860 1.00 0.00 O ATOM 432 CB LYS A 28 -11.561 -2.271 -1.342 1.00 0.00 C ATOM 433 CG LYS A 28 -11.892 -3.220 -0.187 1.00 0.00 C ATOM 434 CD LYS A 28 -13.176 -3.983 -0.511 1.00 0.00 C ATOM 435 CE LYS A 28 -13.353 -5.136 0.484 1.00 0.00 C ATOM 436 NZ LYS A 28 -13.496 -6.359 -0.357 1.00 0.00 N ATOM 0 H LYS A 28 -11.012 -0.317 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.900 -0.851 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.478 -1.855 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.066 -2.818 -2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.071 -3.919 -0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.014 -2.657 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.033 -3.311 -0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.134 -4.371 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.495 -5.215 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.232 -4.984 1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.621 -7.189 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.325 -6.259 -0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.642 -6.483 -0.938 1.00 0.00 H new ATOM 450 N CYS A 29 -8.580 -1.635 0.330 1.00 0.00 N ATOM 451 CA CYS A 29 -7.151 -2.070 0.418 1.00 0.00 C ATOM 452 C CYS A 29 -7.052 -3.590 0.238 1.00 0.00 C ATOM 453 O CYS A 29 -7.681 -4.349 0.952 1.00 0.00 O ATOM 454 CB CYS A 29 -6.692 -1.659 1.823 1.00 0.00 C ATOM 455 SG CYS A 29 -5.088 -2.414 2.187 1.00 0.00 S ATOM 0 H CYS A 29 -9.011 -1.385 1.220 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.532 -1.617 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.617 -0.574 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.429 -1.973 2.563 1.00 0.00 H new ATOM 460 N LYS A 30 -6.268 -4.035 -0.711 1.00 0.00 N ATOM 461 CA LYS A 30 -6.121 -5.505 -0.944 1.00 0.00 C ATOM 462 C LYS A 30 -4.988 -6.074 -0.076 1.00 0.00 C ATOM 463 O LYS A 30 -4.526 -5.436 0.853 1.00 0.00 O ATOM 464 CB LYS A 30 -5.784 -5.641 -2.433 1.00 0.00 C ATOM 465 CG LYS A 30 -6.763 -6.618 -3.088 1.00 0.00 C ATOM 466 CD LYS A 30 -6.542 -6.634 -4.603 1.00 0.00 C ATOM 467 CE LYS A 30 -5.463 -7.664 -4.955 1.00 0.00 C ATOM 468 NZ LYS A 30 -5.975 -8.369 -6.165 1.00 0.00 N ATOM 0 H LYS A 30 -5.722 -3.443 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.024 -6.056 -0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.843 -4.668 -2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.761 -5.997 -2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.621 -7.619 -2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.789 -6.325 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.473 -6.879 -5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.240 -5.645 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.507 -7.180 -5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.301 -8.361 -4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.287 -9.090 -6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.882 -8.827 -5.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.113 -7.683 -6.934 1.00 0.00 H new ATOM 482 N PHE A 31 -4.542 -7.272 -0.372 1.00 0.00 N ATOM 483 CA PHE A 31 -3.438 -7.893 0.430 1.00 0.00 C ATOM 484 C PHE A 31 -2.146 -7.078 0.284 1.00 0.00 C ATOM 485 O PHE A 31 -1.472 -6.793 1.257 1.00 0.00 O ATOM 486 CB PHE A 31 -3.258 -9.297 -0.158 1.00 0.00 C ATOM 487 CG PHE A 31 -3.946 -10.309 0.726 1.00 0.00 C ATOM 488 CD1 PHE A 31 -5.328 -10.229 0.942 1.00 0.00 C ATOM 489 CD2 PHE A 31 -3.203 -11.330 1.329 1.00 0.00 C ATOM 490 CE1 PHE A 31 -5.964 -11.167 1.763 1.00 0.00 C ATOM 491 CE2 PHE A 31 -3.839 -12.269 2.150 1.00 0.00 C ATOM 492 CZ PHE A 31 -5.219 -12.188 2.365 1.00 0.00 C ATOM 0 H PHE A 31 -4.895 -7.848 -1.136 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.672 -7.924 1.494 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.674 -9.336 -1.165 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.197 -9.534 -0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.903 -9.443 0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.138 -11.394 1.161 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.029 -11.103 1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.265 -13.055 2.617 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.710 -12.914 2.996 1.00 0.00 H new ATOM 502 N ASN A 32 -1.801 -6.698 -0.922 1.00 0.00 N ATOM 503 CA ASN A 32 -0.557 -5.897 -1.137 1.00 0.00 C ATOM 504 C ASN A 32 -0.818 -4.758 -2.136 1.00 0.00 C ATOM 505 O ASN A 32 0.082 -4.299 -2.812 1.00 0.00 O ATOM 506 CB ASN A 32 0.458 -6.891 -1.706 1.00 0.00 C ATOM 507 CG ASN A 32 1.876 -6.359 -1.485 1.00 0.00 C ATOM 508 OD1 ASN A 32 2.540 -5.958 -2.420 1.00 0.00 O ATOM 509 ND2 ASN A 32 2.373 -6.333 -0.277 1.00 0.00 N ATOM 0 H ASN A 32 -2.329 -6.909 -1.769 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.202 -5.431 -0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.343 -7.861 -1.222 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.277 -7.042 -2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.316 -5.977 -0.121 1.00 0.00 H new ATOM 0 HD22 ASN A 32 1.818 -6.669 0.510 1.00 0.00 H new ATOM 516 N MET A 33 -2.044 -4.300 -2.233 1.00 0.00 N ATOM 517 CA MET A 33 -2.358 -3.191 -3.185 1.00 0.00 C ATOM 518 C MET A 33 -3.685 -2.519 -2.806 1.00 0.00 C ATOM 519 O MET A 33 -4.206 -2.722 -1.726 1.00 0.00 O ATOM 520 CB MET A 33 -2.455 -3.859 -4.561 1.00 0.00 C ATOM 521 CG MET A 33 -1.656 -3.039 -5.577 1.00 0.00 C ATOM 522 SD MET A 33 -1.218 -4.083 -6.990 1.00 0.00 S ATOM 523 CE MET A 33 -2.510 -3.502 -8.116 1.00 0.00 C ATOM 0 H MET A 33 -2.838 -4.646 -1.695 1.00 0.00 H new ATOM 0 HA MET A 33 -1.599 -2.409 -3.170 1.00 0.00 H new ATOM 0 HB2 MET A 33 -2.068 -4.877 -4.512 1.00 0.00 H new ATOM 0 HB3 MET A 33 -3.497 -3.929 -4.872 1.00 0.00 H new ATOM 0 HG2 MET A 33 -2.243 -2.184 -5.912 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.754 -2.643 -5.111 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.425 -4.025 -9.069 1.00 0.00 H new ATOM 0 HE2 MET A 33 -3.489 -3.700 -7.680 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.396 -2.430 -8.279 1.00 0.00 H new ATOM 533 N CYS A 34 -4.232 -1.721 -3.688 1.00 0.00 N ATOM 534 CA CYS A 34 -5.526 -1.034 -3.391 1.00 0.00 C ATOM 535 C CYS A 34 -6.377 -0.956 -4.664 1.00 0.00 C ATOM 536 O CYS A 34 -5.907 -0.545 -5.708 1.00 0.00 O ATOM 537 CB CYS A 34 -5.132 0.366 -2.908 1.00 0.00 C ATOM 538 SG CYS A 34 -6.528 1.123 -2.034 1.00 0.00 S ATOM 0 H CYS A 34 -3.836 -1.515 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.120 -1.562 -2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.267 0.304 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.842 0.986 -3.756 1.00 0.00 H new ATOM 543 N VAL A 35 -7.622 -1.357 -4.587 1.00 0.00 N ATOM 544 CA VAL A 35 -8.503 -1.315 -5.796 1.00 0.00 C ATOM 545 C VAL A 35 -9.777 -0.521 -5.495 1.00 0.00 C ATOM 546 O VAL A 35 -10.284 -0.544 -4.391 1.00 0.00 O ATOM 547 CB VAL A 35 -8.843 -2.779 -6.105 1.00 0.00 C ATOM 548 CG1 VAL A 35 -9.750 -2.847 -7.338 1.00 0.00 C ATOM 549 CG2 VAL A 35 -7.554 -3.559 -6.383 1.00 0.00 C ATOM 0 H VAL A 35 -8.066 -1.711 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.014 -0.828 -6.640 1.00 0.00 H new ATOM 0 HB VAL A 35 -9.357 -3.216 -5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -9.990 -3.888 -7.556 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.670 -2.295 -7.144 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.236 -2.407 -8.192 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.798 -4.599 -6.602 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -7.040 -3.119 -7.237 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.906 -3.515 -5.507 1.00 0.00 H new ATOM 559 N LYS A 36 -10.297 0.175 -6.474 1.00 0.00 N ATOM 560 CA LYS A 36 -11.543 0.970 -6.252 1.00 0.00 C ATOM 561 C LYS A 36 -12.714 0.042 -5.912 1.00 0.00 C ATOM 562 O LYS A 36 -12.826 -1.052 -6.437 1.00 0.00 O ATOM 563 CB LYS A 36 -11.806 1.696 -7.575 1.00 0.00 C ATOM 564 CG LYS A 36 -12.184 3.151 -7.291 1.00 0.00 C ATOM 565 CD LYS A 36 -13.689 3.347 -7.505 1.00 0.00 C ATOM 566 CE LYS A 36 -13.930 4.632 -8.307 1.00 0.00 C ATOM 567 NZ LYS A 36 -13.745 4.247 -9.737 1.00 0.00 N ATOM 0 H LYS A 36 -9.913 0.227 -7.417 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.436 1.668 -5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.919 1.656 -8.207 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.609 1.200 -8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.916 3.413 -6.268 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.624 3.817 -7.948 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -14.106 2.491 -8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.199 3.405 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.933 5.022 -8.132 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -13.228 5.414 -8.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.895 5.079 -10.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.780 3.886 -9.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -14.431 3.507 -9.989 1.00 0.00 H new ATOM 581 N VAL A 37 -13.586 0.475 -5.040 1.00 0.00 N ATOM 582 CA VAL A 37 -14.758 -0.372 -4.659 1.00 0.00 C ATOM 583 C VAL A 37 -15.765 -0.449 -5.820 1.00 0.00 C ATOM 584 O VAL A 37 -16.457 -1.449 -5.910 1.00 0.00 O ATOM 585 CB VAL A 37 -15.372 0.321 -3.430 1.00 0.00 C ATOM 586 CG1 VAL A 37 -16.057 1.630 -3.843 1.00 0.00 C ATOM 587 CG2 VAL A 37 -16.400 -0.608 -2.777 1.00 0.00 C ATOM 588 OXT VAL A 37 -15.824 0.491 -6.599 1.00 0.00 O ATOM 0 H VAL A 37 -13.538 1.381 -4.573 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.471 -1.400 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 37 -14.576 0.546 -2.720 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.487 2.109 -2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -15.324 2.297 -4.298 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.848 1.416 -4.562 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.834 -0.116 -1.907 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -17.188 -0.840 -3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -15.910 -1.531 -2.465 1.00 0.00 H new