USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 Single : A 1 CYS N :NH3+ -143:sc= 0.176 (180deg=0.00416) USER MOD Single : A 3 SER OG : rot -8:sc= 0.333 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -179:sc= 0 (180deg=-0.00225) USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.397 2.899 -5.477 1.00 0.00 N ATOM 2 CA CYS A 1 -11.207 3.256 -4.661 1.00 0.00 C ATOM 3 C CYS A 1 -9.919 2.711 -5.301 1.00 0.00 C ATOM 4 O CYS A 1 -9.962 2.113 -6.380 1.00 0.00 O ATOM 5 CB CYS A 1 -11.383 2.724 -3.229 1.00 0.00 C ATOM 6 SG CYS A 1 -11.566 0.915 -3.110 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.078 3.685 -5.461 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.103 2.715 -6.458 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.844 2.046 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.117 4.342 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.522 3.029 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.260 3.195 -2.786 1.00 0.00 H new ATOM 13 N VAL A 2 -8.775 2.925 -4.624 1.00 0.00 N ATOM 14 CA VAL A 2 -7.461 2.475 -5.112 1.00 0.00 C ATOM 15 C VAL A 2 -7.259 0.985 -4.779 1.00 0.00 C ATOM 16 O VAL A 2 -6.369 0.607 -4.010 1.00 0.00 O ATOM 17 CB VAL A 2 -6.294 3.337 -4.522 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.974 3.059 -5.241 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.612 4.829 -4.592 1.00 0.00 C ATOM 0 H VAL A 2 -8.737 3.412 -3.729 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.442 2.605 -6.194 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.189 3.050 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.186 3.674 -4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.715 2.006 -5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.079 3.298 -6.299 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.781 5.398 -4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.765 5.120 -5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.517 5.035 -4.020 1.00 0.00 H new ATOM 29 N SER A 3 -8.119 0.154 -5.379 1.00 0.00 N ATOM 30 CA SER A 3 -8.104 -1.309 -5.187 1.00 0.00 C ATOM 31 C SER A 3 -6.750 -1.945 -5.532 1.00 0.00 C ATOM 32 O SER A 3 -6.303 -2.866 -4.841 1.00 0.00 O ATOM 33 CB SER A 3 -9.205 -1.954 -6.032 1.00 0.00 C ATOM 34 OG SER A 3 -10.484 -1.466 -5.662 1.00 0.00 O ATOM 0 H SER A 3 -8.850 0.474 -6.015 1.00 0.00 H new ATOM 0 HA SER A 3 -8.282 -1.491 -4.127 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.025 -1.749 -7.087 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.176 -3.037 -5.908 1.00 0.00 H new ATOM 0 HG SER A 3 -10.403 -0.915 -4.855 1.00 0.00 H new ATOM 40 N SER A 4 -6.108 -1.449 -6.598 1.00 0.00 N ATOM 41 CA SER A 4 -4.809 -1.968 -7.033 1.00 0.00 C ATOM 42 C SER A 4 -3.827 -0.836 -7.311 1.00 0.00 C ATOM 43 O SER A 4 -4.215 0.222 -7.818 1.00 0.00 O ATOM 44 CB SER A 4 -4.971 -2.844 -8.280 1.00 0.00 C ATOM 45 OG SER A 4 -5.661 -2.153 -9.309 1.00 0.00 O ATOM 0 H SER A 4 -6.469 -0.689 -7.174 1.00 0.00 H new ATOM 0 HA SER A 4 -4.406 -2.576 -6.223 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.990 -3.152 -8.641 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.515 -3.752 -8.021 1.00 0.00 H new ATOM 0 HG SER A 4 -5.748 -2.735 -10.092 1.00 0.00 H new ATOM 51 N GLY A 5 -2.556 -1.074 -6.973 1.00 0.00 N ATOM 52 CA GLY A 5 -1.511 -0.081 -7.184 1.00 0.00 C ATOM 53 C GLY A 5 -0.778 0.275 -5.905 1.00 0.00 C ATOM 54 O GLY A 5 -0.925 -0.411 -4.887 1.00 0.00 O ATOM 0 H GLY A 5 -2.231 -1.945 -6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.796 -0.461 -7.914 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.952 0.821 -7.609 1.00 0.00 H new ATOM 58 N ILE A 6 0.015 1.350 -5.961 1.00 0.00 N ATOM 59 CA ILE A 6 0.784 1.816 -4.804 1.00 0.00 C ATOM 60 C ILE A 6 0.048 2.956 -4.099 1.00 0.00 C ATOM 61 O ILE A 6 -0.592 3.792 -4.745 1.00 0.00 O ATOM 62 CB ILE A 6 2.229 2.275 -5.210 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.058 1.098 -5.805 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.978 2.931 -4.036 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.338 -0.070 -4.856 1.00 0.00 C ATOM 0 H ILE A 6 0.141 1.916 -6.800 1.00 0.00 H new ATOM 0 HA ILE A 6 0.884 0.975 -4.118 1.00 0.00 H new ATOM 0 HB ILE A 6 2.110 3.030 -5.987 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.531 0.713 -6.678 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.012 1.492 -6.156 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.973 3.233 -4.363 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.426 3.807 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.066 2.218 -3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.921 -0.830 -5.376 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.898 0.289 -3.992 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.394 -0.502 -4.522 1.00 0.00 H new ATOM 77 N VAL A 7 0.154 2.967 -2.770 1.00 0.00 N ATOM 78 CA VAL A 7 -0.474 3.993 -1.940 1.00 0.00 C ATOM 79 C VAL A 7 0.455 4.414 -0.804 1.00 0.00 C ATOM 80 O VAL A 7 1.153 3.579 -0.225 1.00 0.00 O ATOM 81 CB VAL A 7 -1.846 3.537 -1.351 1.00 0.00 C ATOM 82 CG1 VAL A 7 -2.909 3.501 -2.439 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.760 2.177 -0.647 1.00 0.00 C ATOM 0 H VAL A 7 0.675 2.268 -2.241 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.663 4.843 -2.595 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.127 4.273 -0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.858 3.181 -2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.023 4.496 -2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.609 2.800 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.741 1.907 -0.256 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.432 1.419 -1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.046 2.237 0.174 1.00 0.00 H new ATOM 93 N ASP A 8 0.457 5.713 -0.502 1.00 0.00 N ATOM 94 CA ASP A 8 1.281 6.262 0.579 1.00 0.00 C ATOM 95 C ASP A 8 0.481 6.270 1.894 1.00 0.00 C ATOM 96 O ASP A 8 0.875 6.905 2.881 1.00 0.00 O ATOM 97 CB ASP A 8 1.747 7.680 0.211 1.00 0.00 C ATOM 98 CG ASP A 8 3.009 8.094 0.946 1.00 0.00 C ATOM 99 OD1 ASP A 8 2.893 8.680 2.043 1.00 0.00 O ATOM 100 OD2 ASP A 8 4.113 7.832 0.424 1.00 0.00 O ATOM 0 H ASP A 8 -0.105 6.408 -0.993 1.00 0.00 H new ATOM 0 HA ASP A 8 2.162 5.636 0.718 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.924 7.732 -0.863 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.951 8.389 0.437 1.00 0.00 H new ATOM 105 N ALA A 9 -0.639 5.529 1.888 1.00 0.00 N ATOM 106 CA ALA A 9 -1.536 5.432 3.044 1.00 0.00 C ATOM 107 C ALA A 9 -2.071 3.998 3.218 1.00 0.00 C ATOM 108 O ALA A 9 -1.519 3.049 2.653 1.00 0.00 O ATOM 109 CB ALA A 9 -2.681 6.435 2.887 1.00 0.00 C ATOM 0 H ALA A 9 -0.945 4.983 1.083 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.975 5.675 3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.348 6.363 3.746 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.275 7.445 2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.237 6.213 1.976 1.00 0.00 H new ATOM 115 N CYS A 10 -3.151 3.858 4.011 1.00 0.00 N ATOM 116 CA CYS A 10 -3.788 2.565 4.296 1.00 0.00 C ATOM 117 C CYS A 10 -5.276 2.777 4.576 1.00 0.00 C ATOM 118 O CYS A 10 -6.114 1.973 4.159 1.00 0.00 O ATOM 119 CB CYS A 10 -3.121 1.867 5.495 1.00 0.00 C ATOM 120 SG CYS A 10 -3.890 0.280 5.966 1.00 0.00 S ATOM 0 H CYS A 10 -3.606 4.646 4.473 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.667 1.923 3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.071 1.693 5.260 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.149 2.539 6.353 1.00 0.00 H new ATOM 125 N SER A 11 -5.587 3.873 5.291 1.00 0.00 N ATOM 126 CA SER A 11 -6.969 4.237 5.628 1.00 0.00 C ATOM 127 C SER A 11 -7.670 4.885 4.431 1.00 0.00 C ATOM 128 O SER A 11 -8.902 4.905 4.359 1.00 0.00 O ATOM 129 CB SER A 11 -6.988 5.191 6.823 1.00 0.00 C ATOM 130 OG SER A 11 -6.395 4.595 7.963 1.00 0.00 O ATOM 0 H SER A 11 -4.890 4.526 5.648 1.00 0.00 H new ATOM 0 HA SER A 11 -7.506 3.325 5.890 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.454 6.107 6.569 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.016 5.473 7.050 1.00 0.00 H new ATOM 0 HG SER A 11 -6.419 5.227 8.712 1.00 0.00 H new ATOM 136 N GLU A 12 -6.863 5.412 3.496 1.00 0.00 N ATOM 137 CA GLU A 12 -7.369 6.045 2.275 1.00 0.00 C ATOM 138 C GLU A 12 -7.574 5.000 1.176 1.00 0.00 C ATOM 139 O GLU A 12 -8.445 5.159 0.317 1.00 0.00 O ATOM 140 CB GLU A 12 -6.410 7.136 1.787 1.00 0.00 C ATOM 141 CG GLU A 12 -6.408 8.387 2.654 1.00 0.00 C ATOM 142 CD GLU A 12 -5.451 9.448 2.143 1.00 0.00 C ATOM 143 OE1 GLU A 12 -4.273 9.434 2.558 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.880 10.291 1.327 1.00 0.00 O ATOM 0 H GLU A 12 -5.846 5.410 3.568 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.328 6.507 2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.400 6.729 1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.678 7.413 0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.416 8.800 2.692 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.135 8.117 3.674 1.00 0.00 H new ATOM 151 N CYS A 13 -6.756 3.930 1.216 1.00 0.00 N ATOM 152 CA CYS A 13 -6.852 2.831 0.244 1.00 0.00 C ATOM 153 C CYS A 13 -7.973 1.859 0.650 1.00 0.00 C ATOM 154 O CYS A 13 -8.508 1.958 1.758 1.00 0.00 O ATOM 155 CB CYS A 13 -5.512 2.084 0.138 1.00 0.00 C ATOM 156 SG CYS A 13 -5.366 1.037 -1.351 1.00 0.00 S ATOM 0 H CYS A 13 -6.022 3.806 1.913 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.089 3.253 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.700 2.811 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.383 1.461 1.023 1.00 0.00 H new ATOM 161 N CYS A 14 -8.320 0.922 -0.249 1.00 0.00 N ATOM 162 CA CYS A 14 -9.380 -0.068 0.016 1.00 0.00 C ATOM 163 C CYS A 14 -8.936 -1.118 1.050 1.00 0.00 C ATOM 164 O CYS A 14 -9.757 -1.888 1.557 1.00 0.00 O ATOM 165 CB CYS A 14 -9.797 -0.770 -1.284 1.00 0.00 C ATOM 166 SG CYS A 14 -9.673 0.269 -2.777 1.00 0.00 S ATOM 0 H CYS A 14 -7.882 0.829 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.232 0.474 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.175 -1.655 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.826 -1.116 -1.182 1.00 0.00 H new ATOM 171 N GLU A 15 -7.630 -1.128 1.352 1.00 0.00 N ATOM 172 CA GLU A 15 -7.048 -2.054 2.318 1.00 0.00 C ATOM 173 C GLU A 15 -6.651 -1.295 3.606 1.00 0.00 C ATOM 174 O GLU A 15 -5.505 -0.848 3.736 1.00 0.00 O ATOM 175 CB GLU A 15 -5.834 -2.752 1.691 1.00 0.00 C ATOM 176 CG GLU A 15 -5.712 -4.221 2.055 1.00 0.00 C ATOM 177 CD GLU A 15 -4.651 -4.935 1.238 1.00 0.00 C ATOM 178 OE1 GLU A 15 -3.453 -4.636 1.425 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.021 -5.794 0.410 1.00 0.00 O ATOM 0 H GLU A 15 -6.953 -0.492 0.931 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.783 -2.813 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.895 -2.661 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.928 -2.234 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.472 -4.311 3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.674 -4.711 1.903 1.00 0.00 H new ATOM 186 N PRO A 16 -7.602 -1.107 4.574 1.00 0.00 N ATOM 187 CA PRO A 16 -7.335 -0.381 5.832 1.00 0.00 C ATOM 188 C PRO A 16 -6.640 -1.219 6.915 1.00 0.00 C ATOM 189 O PRO A 16 -5.955 -0.662 7.779 1.00 0.00 O ATOM 190 CB PRO A 16 -8.736 0.033 6.320 1.00 0.00 C ATOM 191 CG PRO A 16 -9.711 -0.458 5.293 1.00 0.00 C ATOM 192 CD PRO A 16 -9.013 -1.542 4.525 1.00 0.00 C ATOM 0 HA PRO A 16 -6.649 0.446 5.649 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.950 -0.402 7.296 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.803 1.115 6.431 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.615 -0.840 5.768 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.017 0.352 4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.153 -2.520 4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.380 -1.616 3.501 1.00 0.00 H new ATOM 200 N ASP A 17 -6.820 -2.545 6.872 1.00 0.00 N ATOM 201 CA ASP A 17 -6.223 -3.437 7.875 1.00 0.00 C ATOM 202 C ASP A 17 -5.244 -4.440 7.261 1.00 0.00 C ATOM 203 O ASP A 17 -4.201 -4.729 7.854 1.00 0.00 O ATOM 204 CB ASP A 17 -7.319 -4.188 8.637 1.00 0.00 C ATOM 205 CG ASP A 17 -8.111 -3.284 9.563 1.00 0.00 C ATOM 206 OD1 ASP A 17 -7.718 -3.151 10.742 1.00 0.00 O ATOM 207 OD2 ASP A 17 -9.124 -2.710 9.112 1.00 0.00 O ATOM 0 H ASP A 17 -7.371 -3.022 6.158 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.658 -2.806 8.562 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.998 -4.655 7.923 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.867 -4.991 9.219 1.00 0.00 H new ATOM 212 N LYS A 18 -5.584 -4.966 6.078 1.00 0.00 N ATOM 213 CA LYS A 18 -4.743 -5.958 5.390 1.00 0.00 C ATOM 214 C LYS A 18 -3.660 -5.302 4.512 1.00 0.00 C ATOM 215 O LYS A 18 -3.071 -5.962 3.646 1.00 0.00 O ATOM 216 CB LYS A 18 -5.626 -6.892 4.542 1.00 0.00 C ATOM 217 CG LYS A 18 -6.434 -7.902 5.357 1.00 0.00 C ATOM 218 CD LYS A 18 -5.622 -9.151 5.681 1.00 0.00 C ATOM 219 CE LYS A 18 -6.428 -10.139 6.510 1.00 0.00 C ATOM 220 NZ LYS A 18 -5.630 -11.343 6.870 1.00 0.00 N ATOM 0 H LYS A 18 -6.437 -4.722 5.575 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.225 -6.536 6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.313 -6.286 3.951 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.993 -7.433 3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.768 -7.436 6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.328 -8.184 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.301 -9.628 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.720 -8.869 6.224 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.777 -9.650 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.313 -10.444 5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.215 -11.991 7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.318 -11.825 6.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.799 -11.055 7.425 1.00 0.00 H new ATOM 234 N CYS A 19 -3.376 -4.013 4.763 1.00 0.00 N ATOM 235 CA CYS A 19 -2.369 -3.267 3.996 1.00 0.00 C ATOM 236 C CYS A 19 -0.949 -3.600 4.460 1.00 0.00 C ATOM 237 O CYS A 19 -0.669 -3.607 5.663 1.00 0.00 O ATOM 238 CB CYS A 19 -2.613 -1.757 4.110 1.00 0.00 C ATOM 239 SG CYS A 19 -2.389 -1.075 5.788 1.00 0.00 S ATOM 0 H CYS A 19 -3.832 -3.466 5.494 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.466 -3.568 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.936 -1.241 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.628 -1.540 3.776 1.00 0.00 H new ATOM 244 N ILE A 20 -0.067 -3.871 3.494 1.00 0.00 N ATOM 245 CA ILE A 20 1.330 -4.206 3.784 1.00 0.00 C ATOM 246 C ILE A 20 2.279 -3.121 3.264 1.00 0.00 C ATOM 247 O ILE A 20 1.887 -2.282 2.445 1.00 0.00 O ATOM 248 CB ILE A 20 1.743 -5.604 3.220 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.287 -5.816 1.761 1.00 0.00 C ATOM 250 CG2 ILE A 20 1.191 -6.711 4.105 1.00 0.00 C ATOM 251 CD1 ILE A 20 2.323 -5.411 0.733 1.00 0.00 C ATOM 0 H ILE A 20 -0.297 -3.865 2.500 1.00 0.00 H new ATOM 0 HA ILE A 20 1.414 -4.257 4.870 1.00 0.00 H new ATOM 0 HB ILE A 20 2.832 -5.639 3.223 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.037 -6.867 1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.375 -5.245 1.588 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.485 -7.680 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.588 -6.602 5.114 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.103 -6.645 4.134 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.931 -5.589 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.556 -4.353 0.849 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.229 -6.000 0.878 1.00 0.00 H new ATOM 263 N ILE A 21 3.532 -3.157 3.741 1.00 0.00 N ATOM 264 CA ILE A 21 4.567 -2.182 3.358 1.00 0.00 C ATOM 265 C ILE A 21 4.992 -2.380 1.885 1.00 0.00 C ATOM 266 O ILE A 21 4.539 -3.321 1.226 1.00 0.00 O ATOM 267 CB ILE A 21 5.820 -2.269 4.297 1.00 0.00 C ATOM 268 CG1 ILE A 21 5.446 -2.754 5.707 1.00 0.00 C ATOM 269 CG2 ILE A 21 6.518 -0.916 4.405 1.00 0.00 C ATOM 270 CD1 ILE A 21 5.590 -4.250 5.895 1.00 0.00 C ATOM 0 H ILE A 21 3.857 -3.862 4.403 1.00 0.00 H new ATOM 0 HA ILE A 21 4.131 -1.189 3.468 1.00 0.00 H new ATOM 0 HB ILE A 21 6.497 -2.994 3.846 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.075 -2.243 6.436 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.416 -2.468 5.919 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.383 -1.004 5.062 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.845 -0.595 3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 21 5.825 -0.181 4.815 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.309 -4.517 6.914 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.940 -4.769 5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.625 -4.541 5.716 1.00 0.00 H new ATOM 282 N MET A 22 5.859 -1.479 1.384 1.00 0.00 N ATOM 283 CA MET A 22 6.358 -1.509 -0.006 1.00 0.00 C ATOM 284 C MET A 22 6.979 -2.866 -0.388 1.00 0.00 C ATOM 285 O MET A 22 7.471 -3.592 0.481 1.00 0.00 O ATOM 286 CB MET A 22 7.385 -0.375 -0.222 1.00 0.00 C ATOM 287 CG MET A 22 8.637 -0.431 0.665 1.00 0.00 C ATOM 288 SD MET A 22 9.884 -1.581 0.052 1.00 0.00 S ATOM 289 CE MET A 22 11.162 -1.388 1.293 1.00 0.00 C ATOM 0 H MET A 22 6.235 -0.706 1.934 1.00 0.00 H new ATOM 0 HA MET A 22 5.497 -1.360 -0.658 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.701 -0.390 -1.265 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.886 0.579 -0.054 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.072 0.566 0.733 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.347 -0.722 1.675 1.00 0.00 H new ATOM 0 HE1 MET A 22 12.011 -2.024 1.043 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.485 -0.347 1.324 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.769 -1.675 2.268 1.00 0.00 H new ATOM 299 N LEU A 23 6.946 -3.189 -1.687 1.00 0.00 N ATOM 300 CA LEU A 23 7.520 -4.441 -2.194 1.00 0.00 C ATOM 301 C LEU A 23 8.261 -4.221 -3.534 1.00 0.00 C ATOM 302 O LEU A 23 9.455 -4.528 -3.607 1.00 0.00 O ATOM 303 CB LEU A 23 6.439 -5.550 -2.320 1.00 0.00 C ATOM 304 CG LEU A 23 6.556 -6.478 -3.546 1.00 0.00 C ATOM 305 CD1 LEU A 23 7.392 -7.706 -3.214 1.00 0.00 C ATOM 306 CD2 LEU A 23 5.176 -6.886 -4.040 1.00 0.00 C ATOM 0 H LEU A 23 6.527 -2.600 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 23 8.256 -4.782 -1.465 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.472 -6.165 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.459 -5.073 -2.344 1.00 0.00 H new ATOM 0 HG LEU A 23 7.058 -5.930 -4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.462 -8.347 -4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.392 -7.395 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.922 -8.257 -2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.278 -7.541 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.647 -7.414 -3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.613 -5.996 -4.322 1.00 0.00 H new ATOM 318 N PRO A 24 7.596 -3.693 -4.619 1.00 0.00 N ATOM 319 CA PRO A 24 8.256 -3.504 -5.915 1.00 0.00 C ATOM 320 C PRO A 24 9.016 -2.173 -6.026 1.00 0.00 C ATOM 321 O PRO A 24 9.281 -1.678 -7.130 1.00 0.00 O ATOM 322 CB PRO A 24 7.089 -3.561 -6.922 1.00 0.00 C ATOM 323 CG PRO A 24 5.821 -3.594 -6.116 1.00 0.00 C ATOM 324 CD PRO A 24 6.191 -3.238 -4.703 1.00 0.00 C ATOM 0 HA PRO A 24 9.024 -4.259 -6.086 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.105 -2.694 -7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.168 -4.445 -7.555 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.092 -2.888 -6.514 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.363 -4.582 -6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.098 -2.168 -4.516 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.556 -3.745 -3.977 1.00 0.00 H new ATOM 332 N THR A 25 9.377 -1.622 -4.868 1.00 0.00 N ATOM 333 CA THR A 25 10.095 -0.342 -4.785 1.00 0.00 C ATOM 334 C THR A 25 11.054 -0.325 -3.593 1.00 0.00 C ATOM 335 O THR A 25 10.882 -1.092 -2.642 1.00 0.00 O ATOM 336 CB THR A 25 9.120 0.852 -4.662 1.00 0.00 C ATOM 337 OG1 THR A 25 8.120 0.576 -3.674 1.00 0.00 O ATOM 338 CG2 THR A 25 8.452 1.164 -5.996 1.00 0.00 C ATOM 0 H THR A 25 9.183 -2.046 -3.961 1.00 0.00 H new ATOM 0 HA THR A 25 10.663 -0.241 -5.710 1.00 0.00 H new ATOM 0 HB THR A 25 9.700 1.723 -4.358 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.422 1.263 -3.715 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.773 2.008 -5.874 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.214 1.414 -6.735 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.891 0.293 -6.334 1.00 0.00 H new ATOM 346 N TRP A 26 12.064 0.558 -3.655 1.00 0.00 N ATOM 347 CA TRP A 26 13.070 0.682 -2.581 1.00 0.00 C ATOM 348 C TRP A 26 12.611 1.597 -1.416 1.00 0.00 C ATOM 349 O TRP A 26 12.791 1.206 -0.259 1.00 0.00 O ATOM 350 CB TRP A 26 14.442 1.148 -3.134 1.00 0.00 C ATOM 351 CG TRP A 26 14.372 2.041 -4.348 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.895 1.700 -5.581 1.00 0.00 C ATOM 353 CD2 TRP A 26 14.798 3.410 -4.449 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.961 2.769 -6.426 1.00 0.00 N ATOM 355 CE2 TRP A 26 14.524 3.831 -5.765 1.00 0.00 C ATOM 356 CE3 TRP A 26 15.376 4.323 -3.557 1.00 0.00 C ATOM 357 CZ2 TRP A 26 14.806 5.120 -6.209 1.00 0.00 C ATOM 358 CZ3 TRP A 26 15.659 5.601 -4.003 1.00 0.00 C ATOM 359 CH2 TRP A 26 15.373 5.988 -5.318 1.00 0.00 C ATOM 0 H TRP A 26 12.208 1.198 -4.436 1.00 0.00 H new ATOM 0 HA TRP A 26 13.185 -0.320 -2.168 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.975 1.677 -2.343 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.034 0.267 -3.383 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.519 0.724 -5.849 1.00 0.00 H new ATOM 0 HE1 TRP A 26 13.642 2.777 -7.395 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.596 4.034 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 14.585 5.423 -7.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 16.108 6.312 -3.326 1.00 0.00 H new ATOM 0 HH2 TRP A 26 15.605 6.994 -5.635 1.00 0.00 H new ATOM 370 N PRO A 27 12.015 2.819 -1.661 1.00 0.00 N ATOM 371 CA PRO A 27 11.564 3.712 -0.569 1.00 0.00 C ATOM 372 C PRO A 27 10.269 3.214 0.104 1.00 0.00 C ATOM 373 O PRO A 27 9.576 2.364 -0.464 1.00 0.00 O ATOM 374 CB PRO A 27 11.317 5.060 -1.274 1.00 0.00 C ATOM 375 CG PRO A 27 11.866 4.906 -2.653 1.00 0.00 C ATOM 376 CD PRO A 27 11.744 3.449 -2.970 1.00 0.00 C ATOM 0 HA PRO A 27 12.300 3.766 0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.254 5.298 -1.301 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.812 5.874 -0.745 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.308 5.511 -3.368 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.905 5.233 -2.701 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.753 3.196 -3.346 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.462 3.136 -3.728 1.00 0.00 H new ATOM 384 N PRO A 28 9.915 3.733 1.326 1.00 0.00 N ATOM 385 CA PRO A 28 8.693 3.309 2.052 1.00 0.00 C ATOM 386 C PRO A 28 7.391 3.590 1.283 1.00 0.00 C ATOM 387 O PRO A 28 7.028 4.747 1.042 1.00 0.00 O ATOM 388 CB PRO A 28 8.742 4.123 3.358 1.00 0.00 C ATOM 389 CG PRO A 28 9.667 5.260 3.087 1.00 0.00 C ATOM 390 CD PRO A 28 10.675 4.744 2.102 1.00 0.00 C ATOM 0 HA PRO A 28 8.683 2.230 2.205 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.750 4.482 3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.102 3.513 4.187 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.126 6.115 2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.153 5.596 4.003 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.054 5.540 1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.536 4.301 2.603 1.00 0.00 H new ATOM 398 N ARG A 29 6.712 2.504 0.889 1.00 0.00 N ATOM 399 CA ARG A 29 5.444 2.579 0.147 1.00 0.00 C ATOM 400 C ARG A 29 4.470 1.493 0.647 1.00 0.00 C ATOM 401 O ARG A 29 4.644 0.967 1.751 1.00 0.00 O ATOM 402 CB ARG A 29 5.682 2.467 -1.385 1.00 0.00 C ATOM 403 CG ARG A 29 6.511 3.604 -1.989 1.00 0.00 C ATOM 404 CD ARG A 29 5.684 4.865 -2.214 1.00 0.00 C ATOM 405 NE ARG A 29 6.476 5.941 -2.820 1.00 0.00 N ATOM 406 CZ ARG A 29 5.999 7.150 -3.147 1.00 0.00 C ATOM 407 NH1 ARG A 29 4.722 7.467 -2.938 1.00 0.00 N ATOM 408 NH2 ARG A 29 6.809 8.049 -3.691 1.00 0.00 N ATOM 0 H ARG A 29 7.024 1.551 1.075 1.00 0.00 H new ATOM 0 HA ARG A 29 4.992 3.554 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.182 1.521 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.715 2.434 -1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.346 3.833 -1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.936 3.277 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.836 4.632 -2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.277 5.206 -1.262 1.00 0.00 H new ATOM 0 HE ARG A 29 7.462 5.755 -3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.088 6.784 -2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.378 8.393 -3.194 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.788 7.818 -3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.452 8.971 -3.942 1.00 0.00 H new ATOM 422 N TYR A 30 3.443 1.170 -0.161 1.00 0.00 N ATOM 423 CA TYR A 30 2.417 0.169 0.192 1.00 0.00 C ATOM 424 C TYR A 30 1.821 -0.451 -1.072 1.00 0.00 C ATOM 425 O TYR A 30 1.898 0.142 -2.153 1.00 0.00 O ATOM 426 CB TYR A 30 1.274 0.800 1.013 1.00 0.00 C ATOM 427 CG TYR A 30 1.679 1.337 2.370 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.745 0.506 3.481 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.981 2.682 2.537 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.103 1.001 4.719 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.341 3.184 3.771 1.00 0.00 C ATOM 432 CZ TYR A 30 2.400 2.341 4.860 1.00 0.00 C ATOM 433 OH TYR A 30 2.758 2.837 6.093 1.00 0.00 O ATOM 0 H TYR A 30 3.300 1.595 -1.077 1.00 0.00 H new ATOM 0 HA TYR A 30 2.907 -0.598 0.792 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.837 1.613 0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.493 0.053 1.153 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.513 -0.543 3.375 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.933 3.346 1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.150 0.342 5.573 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.575 4.232 3.883 1.00 0.00 H new ATOM 0 HH TYR A 30 2.936 3.798 6.020 1.00 0.00 H new ATOM 443 N VAL A 31 1.222 -1.643 -0.930 1.00 0.00 N ATOM 444 CA VAL A 31 0.599 -2.339 -2.063 1.00 0.00 C ATOM 445 C VAL A 31 -0.784 -2.868 -1.663 1.00 0.00 C ATOM 446 O VAL A 31 -0.901 -3.688 -0.747 1.00 0.00 O ATOM 447 CB VAL A 31 1.461 -3.528 -2.603 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.014 -3.943 -4.004 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.951 -3.198 -2.618 1.00 0.00 C ATOM 0 H VAL A 31 1.157 -2.143 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 31 0.513 -1.604 -2.864 1.00 0.00 H new ATOM 0 HB VAL A 31 1.304 -4.360 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.631 -4.771 -4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.030 -4.256 -3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.121 -3.099 -4.685 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.509 -4.053 -3.000 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.126 -2.334 -3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.284 -2.971 -1.605 1.00 0.00 H new ATOM 459 N CYS A 32 -1.820 -2.383 -2.359 1.00 0.00 N ATOM 460 CA CYS A 32 -3.198 -2.812 -2.111 1.00 0.00 C ATOM 461 C CYS A 32 -3.583 -3.916 -3.105 1.00 0.00 C ATOM 462 O CYS A 32 -3.833 -3.648 -4.287 1.00 0.00 O ATOM 463 CB CYS A 32 -4.165 -1.620 -2.215 1.00 0.00 C ATOM 464 SG CYS A 32 -4.035 -0.414 -0.847 1.00 0.00 S ATOM 0 H CYS A 32 -1.727 -1.690 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.268 -3.211 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.983 -1.102 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.186 -1.999 -2.252 1.00 0.00 H new ATOM 469 N SER A 33 -3.607 -5.161 -2.613 1.00 0.00 N ATOM 470 CA SER A 33 -3.931 -6.330 -3.443 1.00 0.00 C ATOM 471 C SER A 33 -5.409 -6.722 -3.346 1.00 0.00 C ATOM 472 O SER A 33 -5.805 -7.834 -3.717 1.00 0.00 O ATOM 473 CB SER A 33 -3.050 -7.506 -3.033 1.00 0.00 C ATOM 474 OG SER A 33 -1.692 -7.269 -3.361 1.00 0.00 O ATOM 0 H SER A 33 -3.405 -5.386 -1.639 1.00 0.00 H new ATOM 0 HA SER A 33 -3.738 -6.062 -4.482 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.143 -7.677 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.394 -8.412 -3.531 1.00 0.00 H new ATOM 0 HG SER A 33 -1.150 -8.038 -3.086 1.00 0.00 H new ATOM 480 N VAL A 34 -6.210 -5.782 -2.872 1.00 0.00 N ATOM 481 CA VAL A 34 -7.652 -5.973 -2.709 1.00 0.00 C ATOM 482 C VAL A 34 -8.422 -5.542 -3.964 1.00 0.00 C ATOM 483 O VAL A 34 -8.991 -6.426 -4.638 1.00 0.00 O ATOM 484 CB VAL A 34 -8.204 -5.213 -1.471 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.027 -6.050 -0.214 1.00 0.00 C ATOM 486 CG2 VAL A 34 -7.543 -3.843 -1.296 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.439 -4.330 -4.265 1.00 0.00 O ATOM 0 H VAL A 34 -5.882 -4.859 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.804 -7.041 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.267 -5.043 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.418 -5.504 0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.568 -6.990 -0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.968 -6.257 -0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.959 -3.348 -0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.469 -3.972 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.730 -3.233 -2.180 1.00 0.00 H new