USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 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 -68:sc= 1.2 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.0713 USER MOD Single : A 2 HIS : no HE2:sc= -2.63 K(o=-2.6,f=-4.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0182 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -5.198 3.414 -0.354 1.00 32.11 N ATOM 9 CA HIS A 2 -4.827 3.138 -1.737 1.00 4.31 C ATOM 10 C HIS A 2 -3.532 2.333 -1.801 1.00 61.05 C ATOM 11 O HIS A 2 -3.048 1.834 -0.785 1.00 43.33 O ATOM 12 CB HIS A 2 -4.669 4.444 -2.516 1.00 15.12 C ATOM 13 CG HIS A 2 -3.557 5.311 -2.012 1.00 5.42 C ATOM 14 ND1 HIS A 2 -2.897 5.075 -0.825 1.00 71.00 N ATOM 15 CD2 HIS A 2 -2.987 6.417 -2.545 1.00 60.03 C ATOM 16 CE1 HIS A 2 -1.970 5.999 -0.648 1.00 74.12 C ATOM 17 NE2 HIS A 2 -2.003 6.826 -1.678 1.00 15.24 N ATOM 0 HA HIS A 2 -5.624 2.548 -2.190 1.00 4.31 H new ATOM 0 HB2 HIS A 2 -4.490 4.212 -3.566 1.00 15.12 H new ATOM 0 HB3 HIS A 2 -5.604 5.002 -2.467 1.00 15.12 H new ATOM 0 HD1 HIS A 2 -3.094 4.307 -0.184 1.00 71.00 H new ATOM 0 HD2 HIS A 2 -3.256 6.890 -3.478 1.00 60.03 H new ATOM 0 HE1 HIS A 2 -1.299 6.067 0.195 1.00 74.12 H new ATOM 25 N CYS A 3 -2.975 2.213 -3.003 1.00 54.50 N ATOM 26 CA CYS A 3 -1.737 1.469 -3.200 1.00 25.11 C ATOM 27 C CYS A 3 -0.549 2.417 -3.338 1.00 5.11 C ATOM 28 O CYS A 3 -0.468 3.192 -4.292 1.00 31.21 O ATOM 29 CB CYS A 3 -1.843 0.583 -4.443 1.00 4.41 C ATOM 30 SG CYS A 3 -3.308 -0.500 -4.461 1.00 42.22 S ATOM 0 H CYS A 3 -3.362 2.621 -3.854 1.00 54.50 H new ATOM 0 HA CYS A 3 -1.577 0.839 -2.325 1.00 25.11 H new ATOM 0 HB2 CYS A 3 -1.863 1.218 -5.328 1.00 4.41 H new ATOM 0 HB3 CYS A 3 -0.947 -0.034 -4.514 1.00 4.41 H new ATOM 35 N ILE A 4 0.370 2.349 -2.381 1.00 22.03 N ATOM 36 CA ILE A 4 1.553 3.200 -2.397 1.00 34.22 C ATOM 37 C ILE A 4 2.796 2.420 -1.981 1.00 51.33 C ATOM 38 O ILE A 4 2.715 1.367 -1.349 1.00 44.21 O ATOM 39 CB ILE A 4 1.386 4.413 -1.463 1.00 73.12 C ATOM 40 CG1 ILE A 4 0.521 4.041 -0.257 1.00 74.22 C ATOM 41 CG2 ILE A 4 0.775 5.583 -2.220 1.00 70.33 C ATOM 42 CD1 ILE A 4 1.075 2.890 0.552 1.00 53.12 C ATOM 0 H ILE A 4 0.318 1.713 -1.585 1.00 22.03 H new ATOM 0 HA ILE A 4 1.674 3.554 -3.421 1.00 34.22 H new ATOM 0 HB ILE A 4 2.369 4.713 -1.101 1.00 73.12 H new ATOM 0 HG12 ILE A 4 0.419 4.913 0.389 1.00 74.22 H new ATOM 0 HG13 ILE A 4 -0.479 3.782 -0.604 1.00 74.22 H new ATOM 0 HG21 ILE A 4 0.663 6.433 -1.547 1.00 70.33 H new ATOM 0 HG22 ILE A 4 1.426 5.860 -3.049 1.00 70.33 H new ATOM 0 HG23 ILE A 4 -0.203 5.295 -2.607 1.00 70.33 H new ATOM 0 HD11 ILE A 4 0.410 2.682 1.390 1.00 53.12 H new ATOM 0 HD12 ILE A 4 1.151 2.005 -0.079 1.00 53.12 H new ATOM 0 HD13 ILE A 4 2.063 3.153 0.929 1.00 53.12 H new ATOM 54 N PRO A 5 3.974 2.949 -2.342 1.00 23.10 N ATOM 55 CA PRO A 5 5.258 2.320 -2.015 1.00 72.03 C ATOM 56 C PRO A 5 5.573 2.387 -0.524 1.00 64.53 C ATOM 57 O PRO A 5 5.154 3.315 0.169 1.00 71.00 O ATOM 58 CB PRO A 5 6.271 3.146 -2.813 1.00 22.34 C ATOM 59 CG PRO A 5 5.620 4.474 -2.992 1.00 34.11 C ATOM 60 CD PRO A 5 4.144 4.202 -3.096 1.00 45.33 C ATOM 0 HA PRO A 5 5.266 1.258 -2.260 1.00 72.03 H new ATOM 0 HB2 PRO A 5 7.216 3.237 -2.278 1.00 22.34 H new ATOM 0 HB3 PRO A 5 6.492 2.681 -3.774 1.00 22.34 H new ATOM 0 HG2 PRO A 5 5.837 5.132 -2.150 1.00 34.11 H new ATOM 0 HG3 PRO A 5 5.989 4.972 -3.889 1.00 34.11 H new ATOM 0 HD2 PRO A 5 3.555 5.012 -2.667 1.00 45.33 H new ATOM 0 HD3 PRO A 5 3.828 4.093 -4.133 1.00 45.33 H new ATOM 68 N THR A 6 6.316 1.399 -0.037 1.00 72.22 N ATOM 69 CA THR A 6 6.687 1.346 1.372 1.00 42.11 C ATOM 70 C THR A 6 8.095 0.789 1.549 1.00 22.23 C ATOM 71 O THR A 6 8.756 0.423 0.576 1.00 11.31 O ATOM 72 CB THR A 6 5.700 0.482 2.180 1.00 43.44 C ATOM 73 OG1 THR A 6 5.979 -0.907 1.970 1.00 41.41 O ATOM 74 CG2 THR A 6 4.264 0.782 1.780 1.00 52.11 C ATOM 0 H THR A 6 6.673 0.625 -0.597 1.00 72.22 H new ATOM 0 HA THR A 6 6.654 2.369 1.747 1.00 42.11 H new ATOM 0 HB THR A 6 5.823 0.721 3.236 1.00 43.44 H new ATOM 0 HG1 THR A 6 5.770 -1.146 1.043 1.00 41.41 H new ATOM 0 HG21 THR A 6 3.586 0.160 2.364 1.00 52.11 H new ATOM 0 HG22 THR A 6 4.046 1.833 1.969 1.00 52.11 H new ATOM 0 HG23 THR A 6 4.130 0.569 0.720 1.00 52.11 H new ATOM 82 N THR A 7 8.550 0.728 2.797 1.00 4.55 N ATOM 83 CA THR A 7 9.880 0.215 3.101 1.00 63.43 C ATOM 84 C THR A 7 10.089 -1.168 2.495 1.00 32.11 C ATOM 85 O THR A 7 11.177 -1.489 2.016 1.00 72.35 O ATOM 86 CB THR A 7 10.119 0.140 4.620 1.00 71.11 C ATOM 87 OG1 THR A 7 8.907 -0.225 5.289 1.00 55.12 O ATOM 88 CG2 THR A 7 10.619 1.474 5.157 1.00 1.35 C ATOM 0 H THR A 7 8.017 1.028 3.613 1.00 4.55 H new ATOM 0 HA THR A 7 10.595 0.911 2.662 1.00 63.43 H new ATOM 0 HB THR A 7 10.880 -0.617 4.808 1.00 71.11 H new ATOM 0 HG1 THR A 7 9.068 -0.272 6.255 1.00 55.12 H new ATOM 0 HG21 THR A 7 10.781 1.396 6.232 1.00 1.35 H new ATOM 0 HG22 THR A 7 11.557 1.735 4.667 1.00 1.35 H new ATOM 0 HG23 THR A 7 9.878 2.248 4.957 1.00 1.35 H new ATOM 96 N SER A 8 9.040 -1.983 2.520 1.00 3.11 N ATOM 97 CA SER A 8 9.110 -3.335 1.976 1.00 63.44 C ATOM 98 C SER A 8 8.759 -3.342 0.491 1.00 61.34 C ATOM 99 O SER A 8 9.153 -4.243 -0.247 1.00 22.41 O ATOM 100 CB SER A 8 8.164 -4.264 2.740 1.00 63.30 C ATOM 101 OG SER A 8 7.000 -3.574 3.159 1.00 22.05 O ATOM 0 H SER A 8 8.132 -1.732 2.911 1.00 3.11 H new ATOM 0 HA SER A 8 10.133 -3.694 2.091 1.00 63.44 H new ATOM 0 HB2 SER A 8 7.884 -5.105 2.105 1.00 63.30 H new ATOM 0 HB3 SER A 8 8.678 -4.677 3.608 1.00 63.30 H new ATOM 0 HG SER A 8 6.411 -4.190 3.643 1.00 22.05 H new ATOM 107 N GLY A 9 8.014 -2.327 0.060 1.00 15.51 N ATOM 108 CA GLY A 9 7.621 -2.234 -1.333 1.00 5.23 C ATOM 109 C GLY A 9 6.210 -1.710 -1.505 1.00 35.20 C ATOM 110 O GLY A 9 5.600 -1.190 -0.570 1.00 53.03 O ATOM 0 H GLY A 9 7.676 -1.568 0.652 1.00 15.51 H new ATOM 0 HA2 GLY A 9 8.315 -1.579 -1.860 1.00 5.23 H new ATOM 0 HA3 GLY A 9 7.698 -3.218 -1.795 1.00 5.23 H new ATOM 114 N PRO A 10 5.668 -1.844 -2.725 1.00 53.24 N ATOM 115 CA PRO A 10 4.314 -1.383 -3.044 1.00 11.31 C ATOM 116 C PRO A 10 3.240 -2.230 -2.368 1.00 23.31 C ATOM 117 O PRO A 10 3.099 -3.418 -2.658 1.00 22.13 O ATOM 118 CB PRO A 10 4.237 -1.537 -4.565 1.00 24.01 C ATOM 119 CG PRO A 10 5.227 -2.602 -4.889 1.00 70.14 C ATOM 120 CD PRO A 10 6.337 -2.454 -3.886 1.00 43.54 C ATOM 0 HA PRO A 10 4.136 -0.366 -2.695 1.00 11.31 H new ATOM 0 HB2 PRO A 10 3.234 -1.819 -4.884 1.00 24.01 H new ATOM 0 HB3 PRO A 10 4.481 -0.603 -5.070 1.00 24.01 H new ATOM 0 HG2 PRO A 10 4.772 -3.590 -4.825 1.00 70.14 H new ATOM 0 HG3 PRO A 10 5.602 -2.490 -5.906 1.00 70.14 H new ATOM 0 HD2 PRO A 10 6.782 -3.417 -3.634 1.00 43.54 H new ATOM 0 HD3 PRO A 10 7.140 -1.822 -4.265 1.00 43.54 H new ATOM 128 N ILE A 11 2.486 -1.610 -1.467 1.00 33.02 N ATOM 129 CA ILE A 11 1.423 -2.306 -0.752 1.00 12.43 C ATOM 130 C ILE A 11 0.054 -1.747 -1.120 1.00 24.35 C ATOM 131 O ILE A 11 -0.127 -0.533 -1.218 1.00 65.43 O ATOM 132 CB ILE A 11 1.613 -2.207 0.774 1.00 4.33 C ATOM 133 CG1 ILE A 11 2.980 -2.762 1.177 1.00 52.20 C ATOM 134 CG2 ILE A 11 0.499 -2.951 1.495 1.00 14.41 C ATOM 135 CD1 ILE A 11 3.299 -2.576 2.644 1.00 11.13 C ATOM 0 H ILE A 11 2.591 -0.627 -1.215 1.00 33.02 H new ATOM 0 HA ILE A 11 1.476 -3.353 -1.050 1.00 12.43 H new ATOM 0 HB ILE A 11 1.569 -1.157 1.064 1.00 4.33 H new ATOM 0 HG12 ILE A 11 3.017 -3.825 0.937 1.00 52.20 H new ATOM 0 HG13 ILE A 11 3.751 -2.274 0.581 1.00 52.20 H new ATOM 0 HG21 ILE A 11 0.647 -2.872 2.572 1.00 14.41 H new ATOM 0 HG22 ILE A 11 -0.463 -2.514 1.228 1.00 14.41 H new ATOM 0 HG23 ILE A 11 0.514 -4.001 1.203 1.00 14.41 H new ATOM 0 HD11 ILE A 11 4.283 -2.993 2.858 1.00 11.13 H new ATOM 0 HD12 ILE A 11 3.295 -1.513 2.885 1.00 11.13 H new ATOM 0 HD13 ILE A 11 2.549 -3.088 3.247 1.00 11.13 H new ATOM 147 N CYS A 12 -0.909 -2.640 -1.321 1.00 0.03 N ATOM 148 CA CYS A 12 -2.264 -2.237 -1.678 1.00 34.34 C ATOM 149 C CYS A 12 -3.200 -2.352 -0.478 1.00 1.31 C ATOM 150 O CYS A 12 -3.378 -3.434 0.082 1.00 35.14 O ATOM 151 CB CYS A 12 -2.788 -3.096 -2.831 1.00 73.05 C ATOM 152 SG CYS A 12 -2.434 -2.418 -4.484 1.00 41.05 S ATOM 0 H CYS A 12 -0.776 -3.648 -1.243 1.00 0.03 H new ATOM 0 HA CYS A 12 -2.234 -1.195 -1.995 1.00 34.34 H new ATOM 0 HB2 CYS A 12 -2.350 -4.091 -2.757 1.00 73.05 H new ATOM 0 HB3 CYS A 12 -3.866 -3.214 -2.722 1.00 73.05 H new ATOM 157 N LEU A 13 -3.794 -1.229 -0.088 1.00 1.15 N ATOM 158 CA LEU A 13 -4.711 -1.204 1.046 1.00 30.55 C ATOM 159 C LEU A 13 -6.156 -1.075 0.574 1.00 73.52 C ATOM 160 O LEU A 13 -6.443 -0.366 -0.391 1.00 2.34 O ATOM 161 CB LEU A 13 -4.363 -0.046 1.983 1.00 44.11 C ATOM 162 CG LEU A 13 -3.358 -0.358 3.092 1.00 13.13 C ATOM 163 CD1 LEU A 13 -3.064 0.888 3.913 1.00 12.34 C ATOM 164 CD2 LEU A 13 -3.880 -1.476 3.984 1.00 5.52 C ATOM 0 H LEU A 13 -3.657 -0.325 -0.540 1.00 1.15 H new ATOM 0 HA LEU A 13 -4.607 -2.144 1.587 1.00 30.55 H new ATOM 0 HB2 LEU A 13 -3.969 0.774 1.383 1.00 44.11 H new ATOM 0 HB3 LEU A 13 -5.284 0.311 2.445 1.00 44.11 H new ATOM 0 HG LEU A 13 -2.428 -0.691 2.631 1.00 13.13 H new ATOM 0 HD11 LEU A 13 -2.347 0.646 4.697 1.00 12.34 H new ATOM 0 HD12 LEU A 13 -2.648 1.660 3.266 1.00 12.34 H new ATOM 0 HD13 LEU A 13 -3.987 1.252 4.365 1.00 12.34 H new ATOM 0 HD21 LEU A 13 -3.152 -1.686 4.768 1.00 5.52 H new ATOM 0 HD22 LEU A 13 -4.823 -1.170 4.437 1.00 5.52 H new ATOM 0 HD23 LEU A 13 -4.039 -2.374 3.387 1.00 5.52 H new ATOM 176 N ARG A 14 -7.062 -1.760 1.263 1.00 1.45 N ATOM 177 CA ARG A 14 -8.477 -1.722 0.916 1.00 62.42 C ATOM 178 C ARG A 14 -9.210 -0.668 1.739 1.00 32.42 C ATOM 179 O ARG A 14 -10.357 -0.867 2.141 1.00 43.12 O ATOM 180 CB ARG A 14 -9.116 -3.094 1.137 1.00 32.01 C ATOM 181 CG ARG A 14 -8.476 -4.204 0.319 1.00 21.11 C ATOM 182 CD ARG A 14 -8.465 -3.867 -1.163 1.00 45.31 C ATOM 183 NE ARG A 14 -9.814 -3.702 -1.698 1.00 44.31 N ATOM 184 CZ ARG A 14 -10.073 -3.156 -2.881 1.00 2.24 C ATOM 185 NH1 ARG A 14 -9.082 -2.726 -3.649 1.00 74.33 N ATOM 186 NH2 ARG A 14 -11.328 -3.042 -3.298 1.00 25.31 N ATOM 0 H ARG A 14 -6.841 -2.349 2.066 1.00 1.45 H new ATOM 0 HA ARG A 14 -8.560 -1.457 -0.138 1.00 62.42 H new ATOM 0 HB2 ARG A 14 -9.050 -3.350 2.195 1.00 32.01 H new ATOM 0 HB3 ARG A 14 -10.176 -3.036 0.888 1.00 32.01 H new ATOM 0 HG2 ARG A 14 -7.455 -4.369 0.663 1.00 21.11 H new ATOM 0 HG3 ARG A 14 -9.020 -5.135 0.478 1.00 21.11 H new ATOM 0 HD2 ARG A 14 -7.898 -2.950 -1.322 1.00 45.31 H new ATOM 0 HD3 ARG A 14 -7.952 -4.658 -1.711 1.00 45.31 H new ATOM 0 HE ARG A 14 -10.600 -4.023 -1.133 1.00 44.31 H new ATOM 0 HH11 ARG A 14 -8.116 -2.814 -3.332 1.00 74.33 H new ATOM 0 HH12 ARG A 14 -9.285 -2.307 -4.557 1.00 74.33 H new ATOM 0 HH21 ARG A 14 -12.093 -3.374 -2.710 1.00 25.31 H new ATOM 0 HH22 ARG A 14 -11.528 -2.623 -4.206 1.00 25.31 H new ATOM 200 N ASP A 15 -8.542 0.452 1.987 1.00 52.14 N ATOM 201 CA ASP A 15 -9.130 1.539 2.763 1.00 3.32 C ATOM 202 C ASP A 15 -8.620 2.892 2.276 1.00 21.23 C ATOM 203 O ASP A 15 -9.361 3.877 2.262 1.00 12.15 O ATOM 204 CB ASP A 15 -8.809 1.365 4.248 1.00 31.12 C ATOM 205 CG ASP A 15 -9.939 1.835 5.143 1.00 30.55 C ATOM 206 OD1 ASP A 15 -10.155 3.062 5.231 1.00 22.10 O ATOM 207 OD2 ASP A 15 -10.608 0.977 5.755 1.00 30.24 O ATOM 0 H ASP A 15 -7.592 0.632 1.662 1.00 52.14 H new ATOM 0 HA ASP A 15 -10.211 1.507 2.626 1.00 3.32 H new ATOM 0 HB2 ASP A 15 -8.601 0.314 4.451 1.00 31.12 H new ATOM 0 HB3 ASP A 15 -7.903 1.921 4.489 1.00 31.12 H new