USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 120 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 13 CYS SG : rot 175:sc= -0.457 USER MOD Set 1.2: A 16 CYS SG : rot -124:sc= 0.122 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -4.13 K(o=-6,f=-8.5!) USER MOD Set 1.4: A 25 CYS SG : rot -130:sc= -1.55 USER MOD Single : A 12 SER OG : rot 40:sc= 0.244 USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -1.15 (180deg=-1.82) USER MOD Single : A 22 THR OG1 : rot 150:sc= -0.0657 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N VAL A 11 -10.968 -2.265 -1.235 1.00 0.00 N ATOM 43 CA VAL A 11 -10.062 -1.438 -2.026 1.00 0.00 C ATOM 44 C VAL A 11 -10.790 -0.797 -3.189 1.00 0.00 C ATOM 45 O VAL A 11 -11.497 -1.462 -3.947 1.00 0.00 O ATOM 46 CB VAL A 11 -8.898 -2.277 -2.550 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.434 -3.434 -3.394 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.986 -1.400 -3.412 1.00 0.00 C ATOM 0 HA VAL A 11 -9.676 -0.650 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.334 -2.676 -1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.600 -4.030 -3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.083 -4.060 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.001 -3.038 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.155 -1.997 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.554 -1.001 -4.252 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.599 -0.577 -2.811 1.00 0.00 H new ATOM 58 N SER A 12 -10.596 0.504 -3.323 1.00 0.00 N ATOM 59 CA SER A 12 -11.217 1.259 -4.396 1.00 0.00 C ATOM 60 C SER A 12 -10.431 2.528 -4.667 1.00 0.00 C ATOM 61 O SER A 12 -10.241 3.365 -3.785 1.00 0.00 O ATOM 62 CB SER A 12 -12.654 1.620 -4.044 1.00 0.00 C ATOM 63 OG SER A 12 -12.688 2.222 -2.756 1.00 0.00 O ATOM 0 H SER A 12 -10.011 1.060 -2.699 1.00 0.00 H new ATOM 0 HA SER A 12 -11.220 0.635 -5.289 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.061 2.304 -4.788 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.279 0.727 -4.057 1.00 0.00 H new ATOM 0 HG SER A 12 -11.922 2.824 -2.656 1.00 0.00 H new ATOM 69 N CYS A 13 -9.980 2.654 -5.898 1.00 0.00 N ATOM 70 CA CYS A 13 -9.208 3.817 -6.314 1.00 0.00 C ATOM 71 C CYS A 13 -10.093 5.060 -6.322 1.00 0.00 C ATOM 72 O CYS A 13 -11.296 4.973 -6.081 1.00 0.00 O ATOM 73 CB CYS A 13 -8.630 3.574 -7.708 1.00 0.00 C ATOM 74 SG CYS A 13 -7.276 4.730 -8.019 1.00 0.00 S ATOM 0 H CYS A 13 -10.133 1.965 -6.634 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.392 3.976 -5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.270 2.548 -7.789 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.408 3.699 -8.461 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.718 4.448 -9.159 1.00 0.00 H new ATOM 79 N ARG A 14 -9.493 6.219 -6.597 1.00 0.00 N ATOM 80 CA ARG A 14 -10.246 7.479 -6.629 1.00 0.00 C ATOM 81 C ARG A 14 -9.913 8.268 -7.890 1.00 0.00 C ATOM 82 O ARG A 14 -10.105 9.482 -7.944 1.00 0.00 O ATOM 83 CB ARG A 14 -9.910 8.323 -5.397 1.00 0.00 C ATOM 84 CG ARG A 14 -10.551 7.693 -4.156 1.00 0.00 C ATOM 85 CD ARG A 14 -10.339 8.607 -2.947 1.00 0.00 C ATOM 86 NE ARG A 14 -8.961 8.513 -2.478 1.00 0.00 N ATOM 87 CZ ARG A 14 -8.564 7.507 -1.705 1.00 0.00 C ATOM 88 NH1 ARG A 14 -9.414 6.581 -1.352 1.00 0.00 N ATOM 89 NH2 ARG A 14 -7.326 7.444 -1.299 1.00 0.00 N ATOM 0 H ARG A 14 -8.498 6.314 -6.799 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.310 7.243 -6.628 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.829 8.385 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.274 9.342 -5.530 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.617 7.537 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.112 6.714 -3.965 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.569 9.638 -3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.023 8.327 -2.146 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.290 9.232 -2.748 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.382 6.630 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.110 5.809 -0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.661 8.167 -1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.022 6.672 -0.706 1.00 0.00 H new ATOM 103 N ILE A 15 -9.412 7.565 -8.903 1.00 0.00 N ATOM 104 CA ILE A 15 -9.050 8.195 -10.174 1.00 0.00 C ATOM 105 C ILE A 15 -9.654 7.412 -11.334 1.00 0.00 C ATOM 106 O ILE A 15 -10.095 7.991 -12.327 1.00 0.00 O ATOM 107 CB ILE A 15 -7.527 8.224 -10.326 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.904 8.949 -9.129 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.158 8.962 -11.615 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.401 8.669 -9.094 1.00 0.00 C ATOM 0 H ILE A 15 -9.247 6.559 -8.870 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.437 9.214 -10.183 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.149 7.203 -10.368 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.084 10.021 -9.205 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.370 8.612 -8.203 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.074 8.983 -11.724 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.599 8.447 -12.468 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.538 9.983 -11.572 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.955 9.184 -8.243 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.233 7.596 -8.998 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.943 9.027 -10.016 1.00 0.00 H new ATOM 122 N CYS A 16 -9.665 6.087 -11.197 1.00 0.00 N ATOM 123 CA CYS A 16 -10.210 5.207 -12.232 1.00 0.00 C ATOM 124 C CYS A 16 -11.153 4.172 -11.619 1.00 0.00 C ATOM 125 O CYS A 16 -11.989 3.598 -12.315 1.00 0.00 O ATOM 126 CB CYS A 16 -9.060 4.498 -12.945 1.00 0.00 C ATOM 127 SG CYS A 16 -8.229 3.387 -11.787 1.00 0.00 S ATOM 0 H CYS A 16 -9.302 5.598 -10.379 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.775 5.807 -12.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.439 3.935 -13.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.353 5.230 -13.335 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.964 3.681 -11.736 1.00 0.00 H new ATOM 132 N LYS A 17 -11.017 3.941 -10.314 1.00 0.00 N ATOM 133 CA LYS A 17 -11.867 2.979 -9.625 1.00 0.00 C ATOM 134 C LYS A 17 -11.660 1.575 -10.183 1.00 0.00 C ATOM 135 O LYS A 17 -12.621 0.850 -10.442 1.00 0.00 O ATOM 136 CB LYS A 17 -13.336 3.381 -9.772 1.00 0.00 C ATOM 137 CG LYS A 17 -13.478 4.893 -9.570 1.00 0.00 C ATOM 138 CD LYS A 17 -14.949 5.243 -9.330 1.00 0.00 C ATOM 139 CE LYS A 17 -15.795 4.718 -10.492 1.00 0.00 C ATOM 140 NZ LYS A 17 -15.097 4.994 -11.779 1.00 0.00 N ATOM 0 H LYS A 17 -10.331 4.405 -9.719 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.595 2.976 -8.569 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.703 3.100 -10.759 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.944 2.848 -9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.874 5.215 -8.722 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.106 5.424 -10.446 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.289 4.805 -8.392 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.067 6.323 -9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.962 3.647 -10.379 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.775 5.196 -10.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.798 5.077 -12.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.563 5.883 -11.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.442 4.215 -11.993 1.00 0.00 H new ATOM 154 N GLY A 18 -10.398 1.194 -10.364 1.00 0.00 N ATOM 155 CA GLY A 18 -10.070 -0.130 -10.888 1.00 0.00 C ATOM 156 C GLY A 18 -9.973 -1.151 -9.760 1.00 0.00 C ATOM 157 O GLY A 18 -10.986 -1.570 -9.198 1.00 0.00 O ATOM 0 H GLY A 18 -9.589 1.780 -10.157 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.832 -0.442 -11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.124 -0.088 -11.429 1.00 0.00 H new ATOM 161 N ASP A 19 -8.745 -1.549 -9.431 1.00 0.00 N ATOM 162 CA ASP A 19 -8.512 -2.525 -8.368 1.00 0.00 C ATOM 163 C ASP A 19 -7.199 -2.219 -7.645 1.00 0.00 C ATOM 164 O ASP A 19 -6.250 -3.002 -7.696 1.00 0.00 O ATOM 165 CB ASP A 19 -8.475 -3.939 -8.974 1.00 0.00 C ATOM 166 CG ASP A 19 -8.927 -4.977 -7.948 1.00 0.00 C ATOM 167 OD1 ASP A 19 -8.655 -4.779 -6.775 1.00 0.00 O ATOM 168 OD2 ASP A 19 -9.537 -5.954 -8.351 1.00 0.00 O ATOM 0 H ASP A 19 -7.897 -1.211 -9.885 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.322 -2.468 -7.641 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.121 -3.981 -9.851 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.464 -4.169 -9.311 1.00 0.00 H new ATOM 173 N HIS A 20 -7.156 -1.073 -6.971 1.00 0.00 N ATOM 174 CA HIS A 20 -5.965 -0.666 -6.242 1.00 0.00 C ATOM 175 C HIS A 20 -6.186 0.698 -5.597 1.00 0.00 C ATOM 176 O HIS A 20 -6.865 1.559 -6.155 1.00 0.00 O ATOM 177 CB HIS A 20 -4.764 -0.597 -7.193 1.00 0.00 C ATOM 178 CG HIS A 20 -5.187 0.035 -8.490 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.220 -0.673 -9.680 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.599 1.309 -8.801 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.637 0.169 -10.642 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.881 1.390 -10.160 1.00 0.00 N ATOM 0 H HIS A 20 -7.932 -0.413 -6.916 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.764 -1.402 -5.463 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.960 -0.018 -6.739 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.372 -1.598 -7.375 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.690 2.123 -8.097 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.760 -0.109 -11.678 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.205 2.207 -10.678 1.00 0.00 H new ATOM 189 N TRP A 21 -5.607 0.886 -4.422 1.00 0.00 N ATOM 190 CA TRP A 21 -5.741 2.150 -3.711 1.00 0.00 C ATOM 191 C TRP A 21 -5.215 3.294 -4.575 1.00 0.00 C ATOM 192 O TRP A 21 -4.874 3.097 -5.742 1.00 0.00 O ATOM 193 CB TRP A 21 -4.958 2.097 -2.393 1.00 0.00 C ATOM 194 CG TRP A 21 -5.727 1.312 -1.375 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.747 -0.037 -1.287 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.583 1.806 -0.303 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.561 -0.404 -0.229 1.00 0.00 N ATOM 198 CE2 TRP A 21 -7.099 0.697 0.407 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.957 3.095 0.116 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.956 0.860 1.496 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -7.821 3.264 1.211 1.00 0.00 C ATOM 202 CH2 TRP A 21 -8.319 2.148 1.900 1.00 0.00 C ATOM 0 H TRP A 21 -5.043 0.185 -3.942 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.795 2.321 -3.494 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.983 1.639 -2.557 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.778 3.107 -2.026 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.215 -0.717 -1.936 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.741 -1.369 0.047 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -6.578 3.960 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.336 -0.003 2.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.103 4.258 1.524 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -8.982 2.284 2.742 1.00 0.00 H new ATOM 213 N THR A 22 -5.149 4.488 -3.994 1.00 0.00 N ATOM 214 CA THR A 22 -4.660 5.655 -4.720 1.00 0.00 C ATOM 215 C THR A 22 -3.135 5.672 -4.739 1.00 0.00 C ATOM 216 O THR A 22 -2.521 6.076 -5.727 1.00 0.00 O ATOM 217 CB THR A 22 -5.174 6.935 -4.058 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.866 6.905 -2.671 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.688 7.036 -4.244 1.00 0.00 C ATOM 0 H THR A 22 -5.426 4.672 -3.030 1.00 0.00 H new ATOM 0 HA THR A 22 -5.027 5.602 -5.745 1.00 0.00 H new ATOM 0 HB THR A 22 -4.696 7.800 -4.519 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.735 7.820 -2.345 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.053 7.948 -3.772 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.923 7.059 -5.308 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.169 6.173 -3.785 1.00 0.00 H new ATOM 227 N THR A 23 -2.531 5.232 -3.641 1.00 0.00 N ATOM 228 CA THR A 23 -1.077 5.203 -3.539 1.00 0.00 C ATOM 229 C THR A 23 -0.489 4.173 -4.498 1.00 0.00 C ATOM 230 O THR A 23 0.725 3.976 -4.540 1.00 0.00 O ATOM 231 CB THR A 23 -0.663 4.861 -2.105 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.265 3.632 -1.721 1.00 0.00 O ATOM 233 CG2 THR A 23 -1.121 5.973 -1.161 1.00 0.00 C ATOM 0 H THR A 23 -3.022 4.893 -2.814 1.00 0.00 H new ATOM 0 HA THR A 23 -0.694 6.188 -3.806 1.00 0.00 H new ATOM 0 HB THR A 23 0.422 4.767 -2.052 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.000 3.410 -0.804 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.826 5.729 -0.141 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.659 6.915 -1.457 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.206 6.070 -1.212 1.00 0.00 H new ATOM 241 N ARG A 24 -1.356 3.516 -5.268 1.00 0.00 N ATOM 242 CA ARG A 24 -0.907 2.501 -6.226 1.00 0.00 C ATOM 243 C ARG A 24 -1.760 2.544 -7.496 1.00 0.00 C ATOM 244 O ARG A 24 -1.991 1.519 -8.137 1.00 0.00 O ATOM 245 CB ARG A 24 -0.988 1.110 -5.576 1.00 0.00 C ATOM 246 CG ARG A 24 -2.202 1.053 -4.649 1.00 0.00 C ATOM 247 CD ARG A 24 -2.476 -0.399 -4.252 1.00 0.00 C ATOM 248 NE ARG A 24 -1.379 -0.916 -3.442 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.197 -2.223 -3.284 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.010 -3.069 -3.859 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.209 -2.662 -2.554 1.00 0.00 N ATOM 0 H ARG A 24 -2.365 3.665 -5.250 1.00 0.00 H new ATOM 0 HA ARG A 24 0.126 2.709 -6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.067 0.341 -6.345 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.077 0.906 -5.013 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.022 1.656 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.074 1.475 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.410 -0.461 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.598 -1.011 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.740 -0.263 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.784 -2.726 -4.429 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.871 -4.072 -3.738 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.425 -2.002 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.070 -3.665 -2.434 1.00 0.00 H new ATOM 265 N CYS A 25 -2.216 3.740 -7.864 1.00 0.00 N ATOM 266 CA CYS A 25 -3.031 3.900 -9.067 1.00 0.00 C ATOM 267 C CYS A 25 -2.123 4.027 -10.299 1.00 0.00 C ATOM 268 O CYS A 25 -1.138 4.763 -10.258 1.00 0.00 O ATOM 269 CB CYS A 25 -3.897 5.157 -8.945 1.00 0.00 C ATOM 270 SG CYS A 25 -4.783 5.437 -10.500 1.00 0.00 S ATOM 0 H CYS A 25 -2.038 4.604 -7.353 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.673 3.026 -9.177 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.607 5.044 -8.126 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.273 6.019 -8.710 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.619 6.670 -10.877 1.00 0.00 H new ATOM 275 N PRO A 26 -2.414 3.345 -11.388 1.00 0.00 N ATOM 276 CA PRO A 26 -1.572 3.430 -12.618 1.00 0.00 C ATOM 277 C PRO A 26 -1.773 4.755 -13.352 1.00 0.00 C ATOM 278 O PRO A 26 -1.329 4.921 -14.489 1.00 0.00 O ATOM 279 CB PRO A 26 -2.048 2.241 -13.462 1.00 0.00 C ATOM 280 CG PRO A 26 -3.474 2.044 -13.063 1.00 0.00 C ATOM 281 CD PRO A 26 -3.556 2.426 -11.582 1.00 0.00 C ATOM 0 HA PRO A 26 -0.505 3.393 -12.399 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.960 2.451 -14.528 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.453 1.350 -13.262 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.137 2.667 -13.664 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.783 1.010 -13.217 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.503 2.911 -11.346 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.478 1.550 -10.938 1.00 0.00 H new