USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 6 THR OG1 : rot -33:sc= 1.19 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= -0.114 USER MOD Single : A 2 HIS : no HD1:sc= -0.0523 X(o=-0.052,f=-0.018) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0485 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.073 3.295 -0.237 1.00 1.42 N ATOM 9 CA HIS A 2 -4.758 3.026 -1.635 1.00 62.41 C ATOM 10 C HIS A 2 -3.464 2.227 -1.758 1.00 62.51 C ATOM 11 O HIS A 2 -2.945 1.710 -0.769 1.00 72.10 O ATOM 12 CB HIS A 2 -4.637 4.337 -2.414 1.00 34.45 C ATOM 13 CG HIS A 2 -5.347 4.319 -3.732 1.00 3.31 C ATOM 14 ND1 HIS A 2 -4.718 4.590 -4.929 1.00 73.33 N ATOM 15 CD2 HIS A 2 -6.639 4.056 -4.039 1.00 43.15 C ATOM 16 CE1 HIS A 2 -5.593 4.499 -5.915 1.00 0.44 C ATOM 17 NE2 HIS A 2 -6.766 4.174 -5.401 1.00 64.23 N ATOM 0 HA HIS A 2 -5.571 2.434 -2.057 1.00 62.41 H new ATOM 0 HB2 HIS A 2 -5.037 5.149 -1.807 1.00 34.45 H new ATOM 0 HB3 HIS A 2 -3.582 4.554 -2.582 1.00 34.45 H new ATOM 0 HD2 HIS A 2 -7.424 3.801 -3.342 1.00 43.15 H new ATOM 0 HE1 HIS A 2 -5.385 4.662 -6.962 1.00 0.44 H new ATOM 0 HE2 HIS A 2 -7.627 4.034 -5.930 1.00 64.23 H new ATOM 25 N CYS A 3 -2.949 2.130 -2.979 1.00 5.02 N ATOM 26 CA CYS A 3 -1.716 1.394 -3.232 1.00 1.14 C ATOM 27 C CYS A 3 -0.536 2.347 -3.397 1.00 0.14 C ATOM 28 O CYS A 3 -0.424 3.043 -4.406 1.00 3.24 O ATOM 29 CB CYS A 3 -1.864 0.526 -4.485 1.00 73.22 C ATOM 30 SG CYS A 3 -3.276 -0.623 -4.431 1.00 71.20 S ATOM 0 H CYS A 3 -3.366 2.552 -3.809 1.00 5.02 H new ATOM 0 HA CYS A 3 -1.523 0.752 -2.373 1.00 1.14 H new ATOM 0 HB2 CYS A 3 -1.971 1.176 -5.354 1.00 73.22 H new ATOM 0 HB3 CYS A 3 -0.948 -0.047 -4.627 1.00 73.22 H new ATOM 35 N ILE A 4 0.340 2.373 -2.399 1.00 13.03 N ATOM 36 CA ILE A 4 1.511 3.239 -2.434 1.00 53.31 C ATOM 37 C ILE A 4 2.769 2.481 -2.023 1.00 11.24 C ATOM 38 O ILE A 4 2.710 1.434 -1.377 1.00 74.44 O ATOM 39 CB ILE A 4 1.337 4.459 -1.509 1.00 43.34 C ATOM 40 CG1 ILE A 4 0.510 4.080 -0.279 1.00 21.23 C ATOM 41 CG2 ILE A 4 0.681 5.606 -2.264 1.00 13.22 C ATOM 42 CD1 ILE A 4 1.118 2.962 0.538 1.00 4.42 C ATOM 0 H ILE A 4 0.261 1.804 -1.556 1.00 13.03 H new ATOM 0 HA ILE A 4 1.617 3.584 -3.463 1.00 53.31 H new ATOM 0 HB ILE A 4 2.321 4.787 -1.174 1.00 43.34 H new ATOM 0 HG12 ILE A 4 0.392 4.959 0.354 1.00 21.23 H new ATOM 0 HG13 ILE A 4 -0.488 3.783 -0.600 1.00 21.23 H new ATOM 0 HG21 ILE A 4 0.565 6.461 -1.598 1.00 13.22 H new ATOM 0 HG22 ILE A 4 1.306 5.889 -3.111 1.00 13.22 H new ATOM 0 HG23 ILE A 4 -0.298 5.291 -2.625 1.00 13.22 H new ATOM 0 HD11 ILE A 4 0.478 2.747 1.394 1.00 4.42 H new ATOM 0 HD12 ILE A 4 1.210 2.069 -0.080 1.00 4.42 H new ATOM 0 HD13 ILE A 4 2.105 3.263 0.890 1.00 4.42 H new ATOM 54 N PRO A 5 3.936 3.019 -2.405 1.00 3.11 N ATOM 55 CA PRO A 5 5.231 2.411 -2.086 1.00 4.51 C ATOM 56 C PRO A 5 5.564 2.501 -0.601 1.00 4.25 C ATOM 57 O PRO A 5 5.163 3.445 0.080 1.00 21.31 O ATOM 58 CB PRO A 5 6.224 3.237 -2.908 1.00 73.44 C ATOM 59 CG PRO A 5 5.554 4.555 -3.095 1.00 44.52 C ATOM 60 CD PRO A 5 4.082 4.264 -3.178 1.00 1.40 C ATOM 0 HA PRO A 5 5.248 1.346 -2.317 1.00 4.51 H new ATOM 0 HB2 PRO A 5 7.175 3.346 -2.387 1.00 73.44 H new ATOM 0 HB3 PRO A 5 6.438 2.762 -3.865 1.00 73.44 H new ATOM 0 HG2 PRO A 5 5.773 5.225 -2.264 1.00 44.52 H new ATOM 0 HG3 PRO A 5 5.906 5.046 -4.002 1.00 44.52 H new ATOM 0 HD2 PRO A 5 3.488 5.073 -2.753 1.00 1.40 H new ATOM 0 HD3 PRO A 5 3.755 4.137 -4.210 1.00 1.40 H new ATOM 68 N THR A 6 6.301 1.512 -0.102 1.00 63.51 N ATOM 69 CA THR A 6 6.686 1.480 1.302 1.00 44.45 C ATOM 70 C THR A 6 8.084 0.895 1.476 1.00 21.34 C ATOM 71 O THR A 6 8.782 0.625 0.497 1.00 24.44 O ATOM 72 CB THR A 6 5.690 0.658 2.140 1.00 22.15 C ATOM 73 OG1 THR A 6 5.910 -0.742 1.928 1.00 64.42 O ATOM 74 CG2 THR A 6 4.257 1.011 1.777 1.00 31.52 C ATOM 0 H THR A 6 6.642 0.723 -0.651 1.00 63.51 H new ATOM 0 HA THR A 6 6.680 2.512 1.654 1.00 44.45 H new ATOM 0 HB THR A 6 5.851 0.896 3.191 1.00 22.15 H new ATOM 0 HG1 THR A 6 6.208 -0.890 1.006 1.00 64.42 H new ATOM 0 HG21 THR A 6 3.572 0.417 2.382 1.00 31.52 H new ATOM 0 HG22 THR A 6 4.084 2.070 1.967 1.00 31.52 H new ATOM 0 HG23 THR A 6 4.086 0.799 0.722 1.00 31.52 H new ATOM 82 N THR A 7 8.487 0.700 2.727 1.00 5.32 N ATOM 83 CA THR A 7 9.802 0.146 3.028 1.00 72.34 C ATOM 84 C THR A 7 9.941 -1.270 2.481 1.00 72.23 C ATOM 85 O THR A 7 11.015 -1.669 2.030 1.00 14.12 O ATOM 86 CB THR A 7 10.069 0.127 4.545 1.00 41.42 C ATOM 87 OG1 THR A 7 8.848 -0.109 5.254 1.00 74.20 O ATOM 88 CG2 THR A 7 10.682 1.441 5.003 1.00 62.22 C ATOM 0 H THR A 7 7.922 0.917 3.548 1.00 5.32 H new ATOM 0 HA THR A 7 10.535 0.792 2.545 1.00 72.34 H new ATOM 0 HB THR A 7 10.773 -0.677 4.758 1.00 41.42 H new ATOM 0 HG1 THR A 7 9.026 -0.121 6.218 1.00 74.20 H new ATOM 0 HG21 THR A 7 10.862 1.404 6.077 1.00 62.22 H new ATOM 0 HG22 THR A 7 11.626 1.603 4.483 1.00 62.22 H new ATOM 0 HG23 THR A 7 9.998 2.260 4.778 1.00 62.22 H new ATOM 96 N SER A 8 8.847 -2.025 2.522 1.00 51.43 N ATOM 97 CA SER A 8 8.850 -3.399 2.033 1.00 21.54 C ATOM 98 C SER A 8 8.426 -3.454 0.568 1.00 44.33 C ATOM 99 O SER A 8 8.384 -4.525 -0.037 1.00 35.42 O ATOM 100 CB SER A 8 7.913 -4.265 2.879 1.00 60.12 C ATOM 101 OG SER A 8 6.557 -4.019 2.552 1.00 32.41 O ATOM 0 H SER A 8 7.949 -1.709 2.888 1.00 51.43 H new ATOM 0 HA SER A 8 9.865 -3.787 2.115 1.00 21.54 H new ATOM 0 HB2 SER A 8 8.143 -5.318 2.719 1.00 60.12 H new ATOM 0 HB3 SER A 8 8.078 -4.059 3.937 1.00 60.12 H new ATOM 0 HG SER A 8 5.979 -4.585 3.105 1.00 32.41 H new ATOM 107 N GLY A 9 8.115 -2.291 0.005 1.00 22.51 N ATOM 108 CA GLY A 9 7.698 -2.229 -1.385 1.00 41.34 C ATOM 109 C GLY A 9 6.288 -1.698 -1.544 1.00 40.13 C ATOM 110 O GLY A 9 5.713 -1.116 -0.624 1.00 24.23 O ATOM 0 H GLY A 9 8.144 -1.391 0.485 1.00 22.51 H new ATOM 0 HA2 GLY A 9 8.387 -1.593 -1.940 1.00 41.34 H new ATOM 0 HA3 GLY A 9 7.760 -3.225 -1.824 1.00 41.34 H new ATOM 114 N PRO A 10 5.708 -1.896 -2.738 1.00 14.24 N ATOM 115 CA PRO A 10 4.349 -1.440 -3.043 1.00 32.03 C ATOM 116 C PRO A 10 3.288 -2.231 -2.286 1.00 5.32 C ATOM 117 O PRO A 10 3.127 -3.434 -2.500 1.00 61.34 O ATOM 118 CB PRO A 10 4.224 -1.682 -4.550 1.00 53.23 C ATOM 119 CG PRO A 10 5.193 -2.776 -4.839 1.00 71.15 C ATOM 120 CD PRO A 10 6.335 -2.582 -3.880 1.00 24.32 C ATOM 0 HA PRO A 10 4.192 -0.402 -2.749 1.00 32.03 H new ATOM 0 HB2 PRO A 10 3.209 -1.970 -4.822 1.00 53.23 H new ATOM 0 HB3 PRO A 10 4.462 -0.782 -5.117 1.00 53.23 H new ATOM 0 HG2 PRO A 10 4.730 -3.753 -4.702 1.00 71.15 H new ATOM 0 HG3 PRO A 10 5.538 -2.729 -5.872 1.00 71.15 H new ATOM 0 HD2 PRO A 10 6.777 -3.533 -3.584 1.00 24.32 H new ATOM 0 HD3 PRO A 10 7.132 -1.983 -4.320 1.00 24.32 H new ATOM 128 N ILE A 11 2.567 -1.549 -1.402 1.00 4.34 N ATOM 129 CA ILE A 11 1.520 -2.190 -0.614 1.00 25.10 C ATOM 130 C ILE A 11 0.142 -1.661 -0.999 1.00 1.42 C ATOM 131 O ILE A 11 -0.065 -0.451 -1.098 1.00 1.53 O ATOM 132 CB ILE A 11 1.738 -1.973 0.894 1.00 1.22 C ATOM 133 CG1 ILE A 11 3.140 -2.433 1.300 1.00 20.23 C ATOM 134 CG2 ILE A 11 0.679 -2.716 1.695 1.00 62.12 C ATOM 135 CD1 ILE A 11 3.375 -3.913 1.092 1.00 61.01 C ATOM 0 H ILE A 11 2.688 -0.554 -1.213 1.00 4.34 H new ATOM 0 HA ILE A 11 1.571 -3.257 -0.830 1.00 25.10 H new ATOM 0 HB ILE A 11 1.648 -0.908 1.109 1.00 1.22 H new ATOM 0 HG12 ILE A 11 3.878 -1.872 0.726 1.00 20.23 H new ATOM 0 HG13 ILE A 11 3.303 -2.192 2.350 1.00 20.23 H new ATOM 0 HG21 ILE A 11 0.847 -2.553 2.760 1.00 62.12 H new ATOM 0 HG22 ILE A 11 -0.309 -2.346 1.423 1.00 62.12 H new ATOM 0 HG23 ILE A 11 0.740 -3.782 1.478 1.00 62.12 H new ATOM 0 HD11 ILE A 11 4.389 -4.167 1.401 1.00 61.01 H new ATOM 0 HD12 ILE A 11 2.661 -4.482 1.687 1.00 61.01 H new ATOM 0 HD13 ILE A 11 3.245 -4.157 0.038 1.00 61.01 H new ATOM 147 N CYS A 12 -0.797 -2.575 -1.214 1.00 12.22 N ATOM 148 CA CYS A 12 -2.157 -2.203 -1.586 1.00 43.34 C ATOM 149 C CYS A 12 -3.092 -2.284 -0.383 1.00 74.24 C ATOM 150 O CYS A 12 -3.130 -3.294 0.321 1.00 34.34 O ATOM 151 CB CYS A 12 -2.669 -3.112 -2.705 1.00 55.22 C ATOM 152 SG CYS A 12 -2.319 -2.494 -4.383 1.00 14.53 S ATOM 0 H CYS A 12 -0.641 -3.580 -1.137 1.00 12.22 H new ATOM 0 HA CYS A 12 -2.140 -1.173 -1.942 1.00 43.34 H new ATOM 0 HB2 CYS A 12 -2.220 -4.099 -2.592 1.00 55.22 H new ATOM 0 HB3 CYS A 12 -3.746 -3.237 -2.593 1.00 55.22 H new ATOM 157 N LEU A 13 -3.843 -1.213 -0.152 1.00 55.35 N ATOM 158 CA LEU A 13 -4.779 -1.161 0.967 1.00 23.21 C ATOM 159 C LEU A 13 -6.218 -1.078 0.469 1.00 32.03 C ATOM 160 O LEU A 13 -6.496 -0.454 -0.554 1.00 61.54 O ATOM 161 CB LEU A 13 -4.467 0.038 1.863 1.00 54.42 C ATOM 162 CG LEU A 13 -3.570 -0.241 3.070 1.00 72.23 C ATOM 163 CD1 LEU A 13 -3.305 1.041 3.846 1.00 20.41 C ATOM 164 CD2 LEU A 13 -4.200 -1.291 3.972 1.00 22.04 C ATOM 0 H LEU A 13 -3.823 -0.369 -0.724 1.00 55.35 H new ATOM 0 HA LEU A 13 -4.667 -2.078 1.546 1.00 23.21 H new ATOM 0 HB2 LEU A 13 -3.993 0.808 1.254 1.00 54.42 H new ATOM 0 HB3 LEU A 13 -5.409 0.452 2.223 1.00 54.42 H new ATOM 0 HG LEU A 13 -2.617 -0.627 2.708 1.00 72.23 H new ATOM 0 HD11 LEU A 13 -2.665 0.823 4.701 1.00 20.41 H new ATOM 0 HD12 LEU A 13 -2.810 1.763 3.197 1.00 20.41 H new ATOM 0 HD13 LEU A 13 -4.250 1.456 4.196 1.00 20.41 H new ATOM 0 HD21 LEU A 13 -3.548 -1.476 4.825 1.00 22.04 H new ATOM 0 HD22 LEU A 13 -5.167 -0.934 4.326 1.00 22.04 H new ATOM 0 HD23 LEU A 13 -4.337 -2.216 3.412 1.00 22.04 H new ATOM 176 N ARG A 14 -7.129 -1.711 1.201 1.00 24.02 N ATOM 177 CA ARG A 14 -8.540 -1.709 0.834 1.00 75.14 C ATOM 178 C ARG A 14 -9.294 -0.614 1.584 1.00 23.31 C ATOM 179 O ARG A 14 -10.497 -0.727 1.824 1.00 63.32 O ATOM 180 CB ARG A 14 -9.169 -3.071 1.131 1.00 22.42 C ATOM 181 CG ARG A 14 -8.440 -4.233 0.478 1.00 2.24 C ATOM 182 CD ARG A 14 -8.317 -4.040 -1.026 1.00 35.35 C ATOM 183 NE ARG A 14 -7.682 -5.183 -1.675 1.00 11.23 N ATOM 184 CZ ARG A 14 -6.369 -5.382 -1.692 1.00 45.33 C ATOM 185 NH1 ARG A 14 -5.556 -4.519 -1.100 1.00 41.23 N ATOM 186 NH2 ARG A 14 -5.866 -6.447 -2.303 1.00 2.22 N ATOM 0 H ARG A 14 -6.915 -2.232 2.052 1.00 24.02 H new ATOM 0 HA ARG A 14 -8.611 -1.510 -0.235 1.00 75.14 H new ATOM 0 HB2 ARG A 14 -9.188 -3.225 2.210 1.00 22.42 H new ATOM 0 HB3 ARG A 14 -10.205 -3.066 0.791 1.00 22.42 H new ATOM 0 HG2 ARG A 14 -7.447 -4.333 0.915 1.00 2.24 H new ATOM 0 HG3 ARG A 14 -8.974 -5.161 0.684 1.00 2.24 H new ATOM 0 HD2 ARG A 14 -9.308 -3.885 -1.454 1.00 35.35 H new ATOM 0 HD3 ARG A 14 -7.737 -3.140 -1.230 1.00 35.35 H new ATOM 0 HE ARG A 14 -8.279 -5.866 -2.141 1.00 11.23 H new ATOM 0 HH11 ARG A 14 -5.938 -3.699 -0.629 1.00 41.23 H new ATOM 0 HH12 ARG A 14 -4.548 -4.675 -1.115 1.00 41.23 H new ATOM 0 HH21 ARG A 14 -6.488 -7.114 -2.760 1.00 2.22 H new ATOM 0 HH22 ARG A 14 -4.857 -6.599 -2.315 1.00 2.22 H new ATOM 200 N ASP A 15 -8.580 0.445 1.950 1.00 14.02 N ATOM 201 CA ASP A 15 -9.182 1.560 2.672 1.00 41.12 C ATOM 202 C ASP A 15 -8.563 2.885 2.237 1.00 54.25 C ATOM 203 O ASP A 15 -9.257 3.894 2.112 1.00 71.20 O ATOM 204 CB ASP A 15 -9.009 1.372 4.180 1.00 10.42 C ATOM 205 CG ASP A 15 -9.413 2.604 4.967 1.00 3.42 C ATOM 206 OD1 ASP A 15 -10.555 3.076 4.786 1.00 43.33 O ATOM 207 OD2 ASP A 15 -8.586 3.094 5.764 1.00 74.01 O ATOM 0 H ASP A 15 -7.584 0.555 1.759 1.00 14.02 H new ATOM 0 HA ASP A 15 -10.246 1.582 2.437 1.00 41.12 H new ATOM 0 HB2 ASP A 15 -9.607 0.522 4.508 1.00 10.42 H new ATOM 0 HB3 ASP A 15 -7.968 1.131 4.396 1.00 10.42 H new