USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -5.936 2.200 -3.747 1.00 63.02 N ATOM 9 CA CYS A 2 -4.656 1.503 -3.709 1.00 41.22 C ATOM 10 C CYS A 2 -3.515 2.441 -4.093 1.00 21.01 C ATOM 11 O CYS A 2 -3.649 3.259 -5.003 1.00 33.03 O ATOM 12 CB CYS A 2 -4.679 0.297 -4.650 1.00 62.43 C ATOM 13 SG CYS A 2 -5.643 -1.115 -4.026 1.00 21.24 S ATOM 0 HA CYS A 2 -4.490 1.155 -2.689 1.00 41.22 H new ATOM 0 HB2 CYS A 2 -5.090 0.607 -5.611 1.00 62.43 H new ATOM 0 HB3 CYS A 2 -3.655 -0.028 -4.831 1.00 62.43 H new ATOM 0 HG CYS A 2 -5.604 -2.084 -4.892 1.00 21.24 H new ATOM 18 N TRP A 3 -2.393 2.315 -3.394 1.00 53.30 N ATOM 19 CA TRP A 3 -1.228 3.151 -3.661 1.00 4.13 C ATOM 20 C TRP A 3 0.008 2.605 -2.956 1.00 14.54 C ATOM 21 O TRP A 3 -0.079 1.963 -1.908 1.00 22.04 O ATOM 22 CB TRP A 3 -1.493 4.589 -3.214 1.00 50.42 C ATOM 23 CG TRP A 3 -1.532 4.750 -1.725 1.00 13.22 C ATOM 24 CD1 TRP A 3 -0.532 5.223 -0.924 1.00 3.01 C ATOM 25 CD2 TRP A 3 -2.627 4.435 -0.858 1.00 34.11 C ATOM 26 NE1 TRP A 3 -0.939 5.222 0.388 1.00 33.11 N ATOM 27 CE2 TRP A 3 -2.221 4.744 0.456 1.00 40.10 C ATOM 28 CE3 TRP A 3 -3.912 3.925 -1.062 1.00 23.21 C ATOM 29 CZ2 TRP A 3 -3.054 4.557 1.556 1.00 61.32 C ATOM 30 CZ3 TRP A 3 -4.738 3.741 0.030 1.00 44.41 C ATOM 31 CH2 TRP A 3 -4.306 4.056 1.325 1.00 51.21 C ATOM 0 H TRP A 3 -2.265 1.642 -2.638 1.00 53.30 H new ATOM 0 HA TRP A 3 -1.044 3.141 -4.735 1.00 4.13 H new ATOM 0 HB2 TRP A 3 -0.718 5.238 -3.622 1.00 50.42 H new ATOM 0 HB3 TRP A 3 -2.442 4.923 -3.633 1.00 50.42 H new ATOM 0 HD1 TRP A 3 0.437 5.550 -1.271 1.00 3.01 H new ATOM 0 HE1 TRP A 3 -0.378 5.528 1.183 1.00 33.11 H new ATOM 0 HE3 TRP A 3 -4.254 3.679 -2.057 1.00 23.21 H new ATOM 0 HZ2 TRP A 3 -2.724 4.799 2.555 1.00 61.32 H new ATOM 0 HZ3 TRP A 3 -5.733 3.348 -0.117 1.00 44.41 H new ATOM 0 HH2 TRP A 3 -4.975 3.900 2.158 1.00 51.21 H new ATOM 42 N PRO A 4 1.188 2.865 -3.538 1.00 2.33 N ATOM 43 CA PRO A 4 2.464 2.408 -2.980 1.00 41.00 C ATOM 44 C PRO A 4 2.828 3.139 -1.692 1.00 64.43 C ATOM 45 O PRO A 4 2.283 4.202 -1.395 1.00 14.12 O ATOM 46 CB PRO A 4 3.472 2.736 -4.084 1.00 70.13 C ATOM 47 CG PRO A 4 2.850 3.858 -4.842 1.00 45.45 C ATOM 48 CD PRO A 4 1.366 3.625 -4.787 1.00 42.32 C ATOM 0 HA PRO A 4 2.436 1.352 -2.710 1.00 41.00 H new ATOM 0 HB2 PRO A 4 4.436 3.026 -3.667 1.00 70.13 H new ATOM 0 HB3 PRO A 4 3.650 1.874 -4.727 1.00 70.13 H new ATOM 0 HG2 PRO A 4 3.110 4.819 -4.399 1.00 45.45 H new ATOM 0 HG3 PRO A 4 3.204 3.876 -5.873 1.00 45.45 H new ATOM 0 HD2 PRO A 4 0.812 4.564 -4.769 1.00 42.32 H new ATOM 0 HD3 PRO A 4 1.015 3.064 -5.653 1.00 42.32 H new ATOM 56 N VAL A 5 3.755 2.564 -0.932 1.00 21.43 N ATOM 57 CA VAL A 5 4.193 3.162 0.323 1.00 53.12 C ATOM 58 C VAL A 5 5.700 3.019 0.504 1.00 70.51 C ATOM 59 O VAL A 5 6.319 2.066 0.031 1.00 13.25 O ATOM 60 CB VAL A 5 3.480 2.523 1.529 1.00 14.15 C ATOM 61 CG1 VAL A 5 2.039 3.002 1.612 1.00 13.35 C ATOM 62 CG2 VAL A 5 3.542 1.005 1.441 1.00 51.23 C ATOM 0 H VAL A 5 4.217 1.685 -1.164 1.00 21.43 H new ATOM 0 HA VAL A 5 3.934 4.220 0.276 1.00 53.12 H new ATOM 0 HB VAL A 5 3.994 2.833 2.439 1.00 14.15 H new ATOM 0 HG11 VAL A 5 1.551 2.540 2.470 1.00 13.35 H new ATOM 0 HG12 VAL A 5 2.022 4.086 1.725 1.00 13.35 H new ATOM 0 HG13 VAL A 5 1.510 2.724 0.701 1.00 13.35 H new ATOM 0 HG21 VAL A 5 3.033 0.570 2.301 1.00 51.23 H new ATOM 0 HG22 VAL A 5 3.054 0.673 0.525 1.00 51.23 H new ATOM 0 HG23 VAL A 5 4.583 0.683 1.434 1.00 51.23 H new ATOM 72 N PRO A 6 6.307 3.988 1.204 1.00 72.33 N ATOM 73 CA PRO A 6 7.750 3.993 1.464 1.00 22.34 C ATOM 74 C PRO A 6 8.167 2.895 2.436 1.00 12.32 C ATOM 75 O PRO A 6 8.869 3.152 3.414 1.00 3.41 O ATOM 76 CB PRO A 6 7.995 5.373 2.079 1.00 50.44 C ATOM 77 CG PRO A 6 6.688 5.757 2.681 1.00 31.21 C ATOM 78 CD PRO A 6 5.631 5.156 1.796 1.00 41.53 C ATOM 0 HA PRO A 6 8.328 3.806 0.559 1.00 22.34 H new ATOM 0 HB2 PRO A 6 8.782 5.337 2.832 1.00 50.44 H new ATOM 0 HB3 PRO A 6 8.310 6.093 1.323 1.00 50.44 H new ATOM 0 HG2 PRO A 6 6.603 5.381 3.701 1.00 31.21 H new ATOM 0 HG3 PRO A 6 6.585 6.841 2.731 1.00 31.21 H new ATOM 0 HD2 PRO A 6 4.748 4.864 2.365 1.00 41.53 H new ATOM 0 HD3 PRO A 6 5.299 5.859 1.032 1.00 41.53 H new ATOM 86 N TYR A 7 7.730 1.671 2.161 1.00 12.33 N ATOM 87 CA TYR A 7 8.056 0.533 3.014 1.00 64.53 C ATOM 88 C TYR A 7 7.289 -0.711 2.578 1.00 4.54 C ATOM 89 O TYR A 7 6.184 -0.635 2.039 1.00 15.43 O ATOM 90 CB TYR A 7 7.738 0.856 4.474 1.00 50.51 C ATOM 91 CG TYR A 7 6.425 1.582 4.663 1.00 1.23 C ATOM 92 CD1 TYR A 7 5.214 0.915 4.527 1.00 15.41 C ATOM 93 CD2 TYR A 7 6.396 2.935 4.978 1.00 22.21 C ATOM 94 CE1 TYR A 7 4.012 1.574 4.698 1.00 64.41 C ATOM 95 CE2 TYR A 7 5.199 3.602 5.151 1.00 13.14 C ATOM 96 CZ TYR A 7 4.009 2.918 5.009 1.00 40.21 C ATOM 97 OH TYR A 7 2.815 3.578 5.182 1.00 22.42 O ATOM 0 H TYR A 7 7.149 1.441 1.355 1.00 12.33 H new ATOM 0 HA TYR A 7 9.123 0.333 2.917 1.00 64.53 H new ATOM 0 HB2 TYR A 7 7.716 -0.072 5.046 1.00 50.51 H new ATOM 0 HB3 TYR A 7 8.543 1.465 4.886 1.00 50.51 H new ATOM 0 HD1 TYR A 7 5.212 -0.137 4.283 1.00 15.41 H new ATOM 0 HD2 TYR A 7 7.325 3.474 5.089 1.00 22.21 H new ATOM 0 HE1 TYR A 7 3.080 1.040 4.589 1.00 64.41 H new ATOM 0 HE2 TYR A 7 5.194 4.654 5.396 1.00 13.14 H new ATOM 0 HH TYR A 7 2.989 4.518 5.398 1.00 22.42 H new ATOM 107 N PRO A 8 7.888 -1.888 2.815 1.00 51.35 N ATOM 108 CA PRO A 8 7.281 -3.173 2.457 1.00 63.30 C ATOM 109 C PRO A 8 6.070 -3.503 3.323 1.00 4.42 C ATOM 110 O PRO A 8 6.108 -3.401 4.550 1.00 1.30 O ATOM 111 CB PRO A 8 8.407 -4.179 2.705 1.00 11.04 C ATOM 112 CG PRO A 8 9.277 -3.531 3.727 1.00 23.33 C ATOM 113 CD PRO A 8 9.205 -2.054 3.452 1.00 52.25 C ATOM 0 HA PRO A 8 6.907 -3.176 1.433 1.00 63.30 H new ATOM 0 HB2 PRO A 8 8.015 -5.131 3.065 1.00 11.04 H new ATOM 0 HB3 PRO A 8 8.960 -4.388 1.789 1.00 11.04 H new ATOM 0 HG2 PRO A 8 8.931 -3.758 4.735 1.00 23.33 H new ATOM 0 HG3 PRO A 8 10.303 -3.893 3.653 1.00 23.33 H new ATOM 0 HD2 PRO A 8 9.284 -1.470 4.369 1.00 52.25 H new ATOM 0 HD3 PRO A 8 10.012 -1.728 2.796 1.00 52.25 H new ATOM 121 N PRO A 9 4.969 -3.909 2.674 1.00 45.33 N ATOM 122 CA PRO A 9 4.912 -4.034 1.214 1.00 42.20 C ATOM 123 C PRO A 9 4.945 -2.680 0.515 1.00 33.40 C ATOM 124 O PRO A 9 4.230 -1.754 0.900 1.00 73.25 O ATOM 125 CB PRO A 9 3.572 -4.731 0.969 1.00 74.51 C ATOM 126 CG PRO A 9 2.742 -4.381 2.156 1.00 72.30 C ATOM 127 CD PRO A 9 3.695 -4.278 3.313 1.00 52.53 C ATOM 0 HA PRO A 9 5.769 -4.579 0.818 1.00 42.20 H new ATOM 0 HB2 PRO A 9 3.108 -4.385 0.045 1.00 74.51 H new ATOM 0 HB3 PRO A 9 3.698 -5.810 0.878 1.00 74.51 H new ATOM 0 HG2 PRO A 9 2.215 -3.440 2.000 1.00 72.30 H new ATOM 0 HG3 PRO A 9 1.985 -5.143 2.341 1.00 72.30 H new ATOM 0 HD2 PRO A 9 3.373 -3.525 4.033 1.00 52.53 H new ATOM 0 HD3 PRO A 9 3.775 -5.221 3.853 1.00 52.53 H new ATOM 135 N PHE A 10 5.776 -2.570 -0.516 1.00 73.44 N ATOM 136 CA PHE A 10 5.901 -1.327 -1.268 1.00 45.31 C ATOM 137 C PHE A 10 4.565 -0.932 -1.891 1.00 62.14 C ATOM 138 O PHE A 10 4.362 0.221 -2.271 1.00 51.11 O ATOM 139 CB PHE A 10 6.963 -1.472 -2.361 1.00 53.03 C ATOM 140 CG PHE A 10 8.360 -1.601 -1.825 1.00 43.35 C ATOM 141 CD1 PHE A 10 8.884 -0.637 -0.979 1.00 10.14 C ATOM 142 CD2 PHE A 10 9.151 -2.687 -2.168 1.00 23.03 C ATOM 143 CE1 PHE A 10 10.170 -0.754 -0.483 1.00 73.42 C ATOM 144 CE2 PHE A 10 10.436 -2.809 -1.676 1.00 53.10 C ATOM 145 CZ PHE A 10 10.946 -1.840 -0.834 1.00 54.33 C ATOM 0 H PHE A 10 6.373 -3.327 -0.850 1.00 73.44 H new ATOM 0 HA PHE A 10 6.206 -0.542 -0.576 1.00 45.31 H new ATOM 0 HB2 PHE A 10 6.732 -2.348 -2.967 1.00 53.03 H new ATOM 0 HB3 PHE A 10 6.914 -0.606 -3.021 1.00 53.03 H new ATOM 0 HD1 PHE A 10 8.281 0.216 -0.704 1.00 10.14 H new ATOM 0 HD2 PHE A 10 8.758 -3.446 -2.828 1.00 23.03 H new ATOM 0 HE1 PHE A 10 10.566 0.003 0.178 1.00 73.42 H new ATOM 0 HE2 PHE A 10 11.041 -3.661 -1.949 1.00 53.10 H new ATOM 0 HZ PHE A 10 11.951 -1.932 -0.451 1.00 54.33 H new ATOM 155 N PHE A 11 3.659 -1.898 -1.994 1.00 62.31 N ATOM 156 CA PHE A 11 2.342 -1.652 -2.572 1.00 43.35 C ATOM 157 C PHE A 11 1.250 -1.796 -1.517 1.00 31.44 C ATOM 158 O PHE A 11 1.130 -2.836 -0.869 1.00 65.10 O ATOM 159 CB PHE A 11 2.082 -2.620 -3.728 1.00 31.43 C ATOM 160 CG PHE A 11 2.520 -4.028 -3.443 1.00 15.14 C ATOM 161 CD1 PHE A 11 3.824 -4.426 -3.693 1.00 73.20 C ATOM 162 CD2 PHE A 11 1.630 -4.953 -2.923 1.00 15.03 C ATOM 163 CE1 PHE A 11 4.229 -5.721 -3.431 1.00 53.21 C ATOM 164 CE2 PHE A 11 2.029 -6.249 -2.658 1.00 2.34 C ATOM 165 CZ PHE A 11 3.331 -6.634 -2.912 1.00 51.44 C ATOM 0 H PHE A 11 3.812 -2.858 -1.685 1.00 62.31 H new ATOM 0 HA PHE A 11 2.323 -0.630 -2.951 1.00 43.35 H new ATOM 0 HB2 PHE A 11 1.017 -2.619 -3.959 1.00 31.43 H new ATOM 0 HB3 PHE A 11 2.601 -2.260 -4.616 1.00 31.43 H new ATOM 0 HD1 PHE A 11 4.531 -3.716 -4.097 1.00 73.20 H new ATOM 0 HD2 PHE A 11 0.611 -4.657 -2.722 1.00 15.03 H new ATOM 0 HE1 PHE A 11 5.247 -6.019 -3.632 1.00 53.21 H new ATOM 0 HE2 PHE A 11 1.324 -6.960 -2.253 1.00 2.34 H new ATOM 0 HZ PHE A 11 3.646 -7.646 -2.705 1.00 51.44 H new ATOM 175 N ASP A 12 0.455 -0.745 -1.350 1.00 50.45 N ATOM 176 CA ASP A 12 -0.628 -0.753 -0.374 1.00 22.20 C ATOM 177 C ASP A 12 -1.985 -0.788 -1.070 1.00 33.03 C ATOM 178 O ASP A 12 -2.106 -0.420 -2.239 1.00 5.43 O ATOM 179 CB ASP A 12 -0.537 0.477 0.531 1.00 2.13 C ATOM 180 CG ASP A 12 -1.086 0.215 1.920 1.00 32.31 C ATOM 181 OD1 ASP A 12 -0.600 -0.724 2.583 1.00 13.53 O ATOM 182 OD2 ASP A 12 -2.002 0.951 2.344 1.00 63.52 O ATOM 0 H ASP A 12 0.540 0.123 -1.878 1.00 50.45 H new ATOM 0 HA ASP A 12 -0.528 -1.651 0.236 1.00 22.20 H new ATOM 0 HB2 ASP A 12 0.504 0.792 0.608 1.00 2.13 H new ATOM 0 HB3 ASP A 12 -1.086 1.301 0.076 1.00 2.13 H new