USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 4 THR OG1 : rot 117:sc= 1.06 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0794 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0141 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.253 0.523 0.041 1.00 0.00 N ATOM 46 CA THR A 4 -2.290 1.105 -0.794 1.00 0.00 C ATOM 47 C THR A 4 -3.420 1.660 0.063 1.00 0.00 C ATOM 48 O THR A 4 -3.810 1.059 1.065 1.00 0.00 O ATOM 49 CB THR A 4 -2.868 0.080 -1.796 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.505 -0.998 -1.101 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.771 -0.472 -2.699 1.00 0.00 C ATOM 0 HA THR A 4 -1.825 1.913 -1.359 1.00 0.00 H new ATOM 0 HB THR A 4 -3.606 0.594 -2.412 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.461 -1.006 -1.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.201 -1.191 -3.396 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.314 0.345 -3.257 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.013 -0.965 -2.091 1.00 0.00 H new ATOM 59 N LYS A 5 -3.958 2.803 -0.343 1.00 0.00 N ATOM 60 CA LYS A 5 -5.061 3.428 0.374 1.00 0.00 C ATOM 61 C LYS A 5 -6.376 2.827 -0.099 1.00 0.00 C ATOM 62 O LYS A 5 -7.311 3.538 -0.464 1.00 0.00 O ATOM 63 CB LYS A 5 -5.055 4.946 0.167 1.00 0.00 C ATOM 64 CG LYS A 5 -3.846 5.640 0.777 1.00 0.00 C ATOM 65 CD LYS A 5 -3.951 7.154 0.666 1.00 0.00 C ATOM 66 CE LYS A 5 -3.879 7.625 -0.779 1.00 0.00 C ATOM 67 NZ LYS A 5 -2.549 7.349 -1.389 1.00 0.00 N ATOM 0 H LYS A 5 -3.647 3.317 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.944 3.239 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.084 5.159 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.962 5.367 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.755 5.357 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.940 5.300 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.890 7.486 1.109 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.147 7.616 1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.655 7.129 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.083 8.695 -0.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.462 7.872 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.798 7.652 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.457 6.330 -1.574 1.00 0.00 H new ATOM 81 N SER A 6 -6.418 1.508 -0.105 1.00 0.00 N ATOM 82 CA SER A 6 -7.582 0.766 -0.542 1.00 0.00 C ATOM 83 C SER A 6 -7.653 -0.545 0.217 1.00 0.00 C ATOM 84 O SER A 6 -6.637 -1.209 0.375 1.00 0.00 O ATOM 85 CB SER A 6 -7.478 0.499 -2.046 1.00 0.00 C ATOM 86 OG SER A 6 -6.229 -0.101 -2.368 1.00 0.00 O ATOM 0 H SER A 6 -5.641 0.920 0.195 1.00 0.00 H new ATOM 0 HA SER A 6 -8.486 1.343 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.292 -0.154 -2.361 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.589 1.434 -2.594 1.00 0.00 H new ATOM 0 HG SER A 6 -6.184 -0.265 -3.333 1.00 0.00 H new ATOM 92 N ILE A 7 -8.834 -0.908 0.694 1.00 0.00 N ATOM 93 CA ILE A 7 -8.999 -2.147 1.442 1.00 0.00 C ATOM 94 C ILE A 7 -9.325 -3.316 0.513 1.00 0.00 C ATOM 95 O ILE A 7 -10.180 -3.196 -0.366 1.00 0.00 O ATOM 96 CB ILE A 7 -10.099 -2.020 2.522 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.410 -1.515 1.906 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.634 -1.094 3.637 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.562 -1.457 2.886 1.00 0.00 C ATOM 0 H ILE A 7 -9.690 -0.365 0.578 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.048 -2.344 1.938 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.286 -3.007 2.946 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.247 -0.520 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.684 -2.165 1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.416 -1.012 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.731 -1.499 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.422 -0.107 3.226 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.454 -1.091 2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.754 -2.454 3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.309 -0.784 3.705 1.00 0.00 H new ATOM 111 N PRO A 8 -8.654 -4.470 0.694 1.00 0.00 N ATOM 112 CA PRO A 8 -7.626 -4.663 1.725 1.00 0.00 C ATOM 113 C PRO A 8 -6.330 -3.936 1.372 1.00 0.00 C ATOM 114 O PRO A 8 -5.853 -4.023 0.239 1.00 0.00 O ATOM 115 CB PRO A 8 -7.399 -6.183 1.743 1.00 0.00 C ATOM 116 CG PRO A 8 -8.455 -6.765 0.861 1.00 0.00 C ATOM 117 CD PRO A 8 -8.840 -5.683 -0.103 1.00 0.00 C ATOM 0 HA PRO A 8 -7.936 -4.263 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.403 -6.434 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.475 -6.577 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.081 -7.642 0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.316 -7.089 1.446 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.208 -5.686 -0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.870 -5.791 -0.444 1.00 0.00 H new ATOM 125 N PRO A 9 -5.754 -3.195 2.334 1.00 0.00 N ATOM 126 CA PRO A 9 -4.520 -2.435 2.112 1.00 0.00 C ATOM 127 C PRO A 9 -3.345 -3.335 1.742 1.00 0.00 C ATOM 128 O PRO A 9 -2.885 -4.147 2.549 1.00 0.00 O ATOM 129 CB PRO A 9 -4.267 -1.744 3.459 1.00 0.00 C ATOM 130 CG PRO A 9 -5.077 -2.507 4.450 1.00 0.00 C ATOM 131 CD PRO A 9 -6.268 -3.025 3.701 1.00 0.00 C ATOM 0 HA PRO A 9 -4.619 -1.738 1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.208 -1.763 3.718 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.569 -0.697 3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.499 -3.326 4.878 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.385 -1.867 5.277 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.627 -3.966 4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.101 -2.323 3.734 1.00 0.00 H new ATOM 139 N ILE A 10 -2.862 -3.183 0.519 1.00 0.00 N ATOM 140 CA ILE A 10 -1.746 -3.974 0.038 1.00 0.00 C ATOM 141 C ILE A 10 -0.434 -3.401 0.557 1.00 0.00 C ATOM 142 O ILE A 10 -0.136 -2.222 0.350 1.00 0.00 O ATOM 143 CB ILE A 10 -1.710 -4.021 -1.505 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.048 -4.528 -2.052 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.567 -4.908 -1.987 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.143 -4.496 -3.563 1.00 0.00 C ATOM 0 H ILE A 10 -3.229 -2.515 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.877 -4.990 0.410 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.541 -3.011 -1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.206 -5.551 -1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.853 -3.924 -1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.557 -4.929 -3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.380 -4.510 -1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.706 -5.920 -1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.118 -4.870 -3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.018 -3.472 -3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.361 -5.124 -3.990 1.00 0.00 H new ATOM 171 N PHE A 12 3.548 -3.312 0.414 1.00 0.00 N ATOM 172 CA PHE A 12 4.679 -3.614 -0.448 1.00 0.00 C ATOM 173 C PHE A 12 5.910 -3.905 0.399 1.00 0.00 C ATOM 174 O PHE A 12 6.002 -3.438 1.533 1.00 0.00 O ATOM 175 CB PHE A 12 4.954 -2.455 -1.414 1.00 0.00 C ATOM 176 CG PHE A 12 3.950 -2.335 -2.530 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.591 -2.234 -2.264 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.371 -2.316 -3.850 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.676 -2.120 -3.291 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.458 -2.201 -4.881 1.00 0.00 C ATOM 181 CZ PHE A 12 2.109 -2.103 -4.601 1.00 0.00 C ATOM 0 HA PHE A 12 4.439 -4.496 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.969 -1.522 -0.851 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.947 -2.583 -1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.246 -2.245 -1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.424 -2.392 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.622 -2.044 -3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.799 -2.188 -5.906 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.394 -2.013 -5.406 1.00 0.00 H new ATOM 191 N PRO A 13 6.867 -4.689 -0.133 1.00 0.00 N ATOM 192 CA PRO A 13 8.097 -5.052 0.588 1.00 0.00 C ATOM 193 C PRO A 13 8.864 -3.833 1.100 1.00 0.00 C ATOM 194 O PRO A 13 9.517 -3.891 2.140 1.00 0.00 O ATOM 195 CB PRO A 13 8.925 -5.795 -0.466 1.00 0.00 C ATOM 196 CG PRO A 13 7.922 -6.316 -1.435 1.00 0.00 C ATOM 197 CD PRO A 13 6.819 -5.297 -1.475 1.00 0.00 C ATOM 0 HA PRO A 13 7.879 -5.643 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.637 -5.128 -0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.501 -6.605 -0.018 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.365 -6.450 -2.422 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.544 -7.289 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.984 -4.557 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.852 -5.759 -1.672 1.00 0.00 H new ATOM 205 N ASP A 14 8.771 -2.733 0.360 1.00 0.00 N ATOM 206 CA ASP A 14 9.445 -1.492 0.731 1.00 0.00 C ATOM 207 C ASP A 14 8.802 -0.858 1.961 1.00 0.00 C ATOM 208 O ASP A 14 9.488 -0.243 2.778 1.00 0.00 O ATOM 209 CB ASP A 14 9.456 -0.504 -0.444 1.00 0.00 C ATOM 210 CG ASP A 14 8.112 -0.378 -1.139 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.147 0.118 -0.526 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.019 -0.781 -2.315 1.00 0.00 O ATOM 0 H ASP A 14 8.233 -2.675 -0.505 1.00 0.00 H new ATOM 0 HA ASP A 14 10.477 -1.738 0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.762 0.477 -0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.204 -0.823 -1.170 1.00 0.00 H new