USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 PHE N :NH3+ -137:sc= 0.0663 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.644 -0.033 0.094 1.00 22.30 N ATOM 2 CA PHE A 1 2.347 -0.006 -1.184 1.00 14.43 C ATOM 3 C PHE A 1 1.431 -0.458 -2.317 1.00 61.14 C ATOM 4 O PHE A 1 0.305 -0.898 -2.083 1.00 74.13 O ATOM 5 CB PHE A 1 3.587 -0.899 -1.127 1.00 62.42 C ATOM 6 CG PHE A 1 3.418 -2.206 -1.849 1.00 2.21 C ATOM 7 CD1 PHE A 1 2.696 -3.240 -1.276 1.00 62.43 C ATOM 8 CD2 PHE A 1 3.982 -2.399 -3.100 1.00 30.32 C ATOM 9 CE1 PHE A 1 2.538 -4.444 -1.938 1.00 4.31 C ATOM 10 CE2 PHE A 1 3.827 -3.600 -3.766 1.00 62.12 C ATOM 11 CZ PHE A 1 3.106 -4.624 -3.184 1.00 53.01 C ATOM 0 H1 PHE A 1 1.873 0.825 0.635 1.00 22.30 H new ATOM 0 H2 PHE A 1 0.619 -0.072 -0.075 1.00 22.30 H new ATOM 0 H3 PHE A 1 1.938 -0.871 0.634 1.00 22.30 H new ATOM 0 HA PHE A 1 2.657 1.021 -1.379 1.00 14.43 H new ATOM 0 HB2 PHE A 1 4.432 -0.362 -1.558 1.00 62.42 H new ATOM 0 HB3 PHE A 1 3.834 -1.098 -0.084 1.00 62.42 H new ATOM 0 HD1 PHE A 1 2.251 -3.104 -0.301 1.00 62.43 H new ATOM 0 HD2 PHE A 1 4.549 -1.603 -3.559 1.00 30.32 H new ATOM 0 HE1 PHE A 1 1.971 -5.242 -1.481 1.00 4.31 H new ATOM 0 HE2 PHE A 1 4.270 -3.738 -4.741 1.00 62.12 H new ATOM 0 HZ PHE A 1 2.987 -5.564 -3.702 1.00 53.01 H new ATOM 21 N LEU A 2 1.922 -0.346 -3.547 1.00 23.44 N ATOM 22 CA LEU A 2 1.149 -0.743 -4.718 1.00 63.25 C ATOM 23 C LEU A 2 1.733 -2.000 -5.356 1.00 44.21 C ATOM 24 O LEU A 2 2.846 -1.999 -5.882 1.00 44.44 O ATOM 25 CB LEU A 2 1.117 0.394 -5.741 1.00 71.34 C ATOM 26 CG LEU A 2 -0.113 1.301 -5.698 1.00 32.12 C ATOM 27 CD1 LEU A 2 -1.377 0.501 -5.974 1.00 23.34 C ATOM 28 CD2 LEU A 2 -0.209 2.005 -4.352 1.00 41.33 C ATOM 0 H LEU A 2 2.852 0.016 -3.759 1.00 23.44 H new ATOM 0 HA LEU A 2 0.131 -0.962 -4.394 1.00 63.25 H new ATOM 0 HB2 LEU A 2 2.004 1.011 -5.596 1.00 71.34 H new ATOM 0 HB3 LEU A 2 1.189 -0.039 -6.739 1.00 71.34 H new ATOM 0 HG LEU A 2 -0.010 2.058 -6.476 1.00 32.12 H new ATOM 0 HD11 LEU A 2 -2.242 1.164 -5.939 1.00 23.34 H new ATOM 0 HD12 LEU A 2 -1.310 0.044 -6.961 1.00 23.34 H new ATOM 0 HD13 LEU A 2 -1.486 -0.278 -5.220 1.00 23.34 H new ATOM 0 HD21 LEU A 2 -1.090 2.646 -4.339 1.00 41.33 H new ATOM 0 HD22 LEU A 2 -0.289 1.263 -3.558 1.00 41.33 H new ATOM 0 HD23 LEU A 2 0.683 2.611 -4.194 1.00 41.33 H new ATOM 40 N PRO A 3 0.965 -3.098 -5.311 1.00 22.30 N ATOM 41 CA PRO A 3 1.385 -4.382 -5.882 1.00 53.40 C ATOM 42 C PRO A 3 1.424 -4.353 -7.406 1.00 42.31 C ATOM 43 O PRO A 3 1.747 -5.353 -8.048 1.00 64.11 O ATOM 44 CB PRO A 3 0.310 -5.356 -5.393 1.00 53.34 C ATOM 45 CG PRO A 3 -0.892 -4.507 -5.158 1.00 3.11 C ATOM 46 CD PRO A 3 -0.372 -3.172 -4.700 1.00 34.25 C ATOM 0 HA PRO A 3 2.396 -4.653 -5.577 1.00 53.40 H new ATOM 0 HB2 PRO A 3 0.110 -6.129 -6.135 1.00 53.34 H new ATOM 0 HB3 PRO A 3 0.621 -5.863 -4.480 1.00 53.34 H new ATOM 0 HG2 PRO A 3 -1.482 -4.405 -6.069 1.00 3.11 H new ATOM 0 HG3 PRO A 3 -1.543 -4.952 -4.405 1.00 3.11 H new ATOM 0 HD2 PRO A 3 -1.012 -2.355 -5.034 1.00 34.25 H new ATOM 0 HD3 PRO A 3 -0.321 -3.112 -3.613 1.00 34.25 H new ATOM 54 N LEU A 4 1.094 -3.201 -7.980 1.00 3.00 N ATOM 55 CA LEU A 4 1.093 -3.042 -9.430 1.00 53.51 C ATOM 56 C LEU A 4 2.428 -2.488 -9.919 1.00 35.15 C ATOM 57 O LEU A 4 2.816 -2.702 -11.067 1.00 50.33 O ATOM 58 CB LEU A 4 -0.045 -2.114 -9.860 1.00 0.44 C ATOM 59 CG LEU A 4 -1.446 -2.506 -9.387 1.00 45.35 C ATOM 60 CD1 LEU A 4 -2.487 -1.560 -9.964 1.00 14.42 C ATOM 61 CD2 LEU A 4 -1.756 -3.944 -9.775 1.00 61.04 C ATOM 0 H LEU A 4 0.824 -2.364 -7.464 1.00 3.00 H new ATOM 0 HA LEU A 4 0.943 -4.024 -9.878 1.00 53.51 H new ATOM 0 HB2 LEU A 4 0.173 -1.111 -9.494 1.00 0.44 H new ATOM 0 HB3 LEU A 4 -0.052 -2.061 -10.949 1.00 0.44 H new ATOM 0 HG LEU A 4 -1.478 -2.429 -8.300 1.00 45.35 H new ATOM 0 HD11 LEU A 4 -3.478 -1.854 -9.617 1.00 14.42 H new ATOM 0 HD12 LEU A 4 -2.275 -0.542 -9.637 1.00 14.42 H new ATOM 0 HD13 LEU A 4 -2.456 -1.605 -11.053 1.00 14.42 H new ATOM 0 HD21 LEU A 4 -2.756 -4.206 -9.431 1.00 61.04 H new ATOM 0 HD22 LEU A 4 -1.707 -4.047 -10.859 1.00 61.04 H new ATOM 0 HD23 LEU A 4 -1.027 -4.611 -9.314 1.00 61.04 H new ATOM 73 N ILE A 5 3.126 -1.779 -9.038 1.00 55.43 N ATOM 74 CA ILE A 5 4.418 -1.198 -9.379 1.00 43.22 C ATOM 75 C ILE A 5 5.475 -2.281 -9.568 1.00 51.01 C ATOM 76 O ILE A 5 6.335 -2.178 -10.442 1.00 20.33 O ATOM 77 CB ILE A 5 4.896 -0.213 -8.296 1.00 25.32 C ATOM 78 CG1 ILE A 5 5.618 -0.965 -7.175 1.00 43.15 C ATOM 79 CG2 ILE A 5 3.720 0.575 -7.740 1.00 31.22 C ATOM 80 CD1 ILE A 5 5.958 -0.095 -5.985 1.00 71.14 C ATOM 0 H ILE A 5 2.818 -1.593 -8.083 1.00 55.43 H new ATOM 0 HA ILE A 5 4.283 -0.657 -10.316 1.00 43.22 H new ATOM 0 HB ILE A 5 5.597 0.489 -8.748 1.00 25.32 H new ATOM 0 HG12 ILE A 5 4.992 -1.793 -6.842 1.00 43.15 H new ATOM 0 HG13 ILE A 5 6.536 -1.399 -7.572 1.00 43.15 H new ATOM 0 HG21 ILE A 5 4.074 1.267 -6.976 1.00 31.22 H new ATOM 0 HG22 ILE A 5 3.245 1.136 -8.545 1.00 31.22 H new ATOM 0 HG23 ILE A 5 2.997 -0.112 -7.300 1.00 31.22 H new ATOM 0 HD11 ILE A 5 6.468 -0.694 -5.230 1.00 71.14 H new ATOM 0 HD12 ILE A 5 6.610 0.719 -6.304 1.00 71.14 H new ATOM 0 HD13 ILE A 5 5.042 0.318 -5.563 1.00 71.14 H new ATOM 92 N GLY A 6 5.403 -3.321 -8.743 1.00 34.20 N ATOM 93 CA GLY A 6 6.358 -4.410 -8.836 1.00 55.13 C ATOM 94 C GLY A 6 5.996 -5.407 -9.919 1.00 34.42 C ATOM 95 O GLY A 6 6.803 -6.265 -10.278 1.00 2.55 O ATOM 0 H GLY A 6 4.700 -3.429 -8.012 1.00 34.20 H new ATOM 0 HA2 GLY A 6 7.349 -4.004 -9.037 1.00 55.13 H new ATOM 0 HA3 GLY A 6 6.413 -4.924 -7.876 1.00 55.13 H new ATOM 99 N ARG A 7 4.778 -5.297 -10.439 1.00 73.44 N ATOM 100 CA ARG A 7 4.310 -6.199 -11.485 1.00 54.11 C ATOM 101 C ARG A 7 4.389 -5.531 -12.855 1.00 15.44 C ATOM 102 O ARG A 7 4.603 -6.194 -13.869 1.00 42.33 O ATOM 103 CB ARG A 7 2.872 -6.639 -11.203 1.00 31.03 C ATOM 104 CG ARG A 7 2.074 -6.956 -12.457 1.00 43.32 C ATOM 105 CD ARG A 7 1.322 -5.734 -12.962 1.00 32.51 C ATOM 106 NE ARG A 7 -0.095 -6.015 -13.178 1.00 60.43 N ATOM 107 CZ ARG A 7 -0.881 -5.276 -13.954 1.00 23.45 C ATOM 108 NH1 ARG A 7 -0.390 -4.218 -14.583 1.00 51.31 N ATOM 109 NH2 ARG A 7 -2.160 -5.596 -14.101 1.00 31.14 N ATOM 0 H ARG A 7 4.098 -4.593 -10.153 1.00 73.44 H new ATOM 0 HA ARG A 7 4.957 -7.076 -11.489 1.00 54.11 H new ATOM 0 HB2 ARG A 7 2.890 -7.520 -10.562 1.00 31.03 H new ATOM 0 HB3 ARG A 7 2.362 -5.851 -10.648 1.00 31.03 H new ATOM 0 HG2 ARG A 7 2.746 -7.319 -13.235 1.00 43.32 H new ATOM 0 HG3 ARG A 7 1.367 -7.759 -12.247 1.00 43.32 H new ATOM 0 HD2 ARG A 7 1.425 -4.922 -12.242 1.00 32.51 H new ATOM 0 HD3 ARG A 7 1.770 -5.392 -13.895 1.00 32.51 H new ATOM 0 HE ARG A 7 -0.504 -6.823 -12.708 1.00 60.43 H new ATOM 0 HH11 ARG A 7 0.593 -3.969 -14.472 1.00 51.31 H new ATOM 0 HH12 ARG A 7 -0.995 -3.652 -15.178 1.00 51.31 H new ATOM 0 HH21 ARG A 7 -2.541 -6.410 -13.618 1.00 31.14 H new ATOM 0 HH22 ARG A 7 -2.763 -5.028 -14.697 1.00 31.14 H new ATOM 123 N VAL A 8 4.213 -4.213 -12.875 1.00 70.14 N ATOM 124 CA VAL A 8 4.265 -3.455 -14.120 1.00 12.55 C ATOM 125 C VAL A 8 5.483 -3.842 -14.949 1.00 64.53 C ATOM 126 O VAL A 8 5.451 -3.796 -16.180 1.00 0.52 O ATOM 127 CB VAL A 8 4.302 -1.938 -13.851 1.00 74.32 C ATOM 128 CG1 VAL A 8 5.607 -1.547 -13.177 1.00 4.25 C ATOM 129 CG2 VAL A 8 4.108 -1.164 -15.146 1.00 51.31 C ATOM 0 H VAL A 8 4.033 -3.649 -12.044 1.00 70.14 H new ATOM 0 HA VAL A 8 3.359 -3.697 -14.676 1.00 12.55 H new ATOM 0 HB VAL A 8 3.484 -1.685 -13.177 1.00 74.32 H new ATOM 0 HG11 VAL A 8 5.615 -0.472 -12.995 1.00 4.25 H new ATOM 0 HG12 VAL A 8 5.700 -2.076 -12.229 1.00 4.25 H new ATOM 0 HG13 VAL A 8 6.444 -1.812 -13.823 1.00 4.25 H new ATOM 0 HG21 VAL A 8 4.137 -0.094 -14.938 1.00 51.31 H new ATOM 0 HG22 VAL A 8 4.904 -1.419 -15.845 1.00 51.31 H new ATOM 0 HG23 VAL A 8 3.144 -1.423 -15.584 1.00 51.31 H new ATOM 139 N LEU A 9 6.558 -4.226 -14.269 1.00 33.33 N ATOM 140 CA LEU A 9 7.789 -4.624 -14.943 1.00 11.21 C ATOM 141 C LEU A 9 7.524 -5.741 -15.947 1.00 54.32 C ATOM 142 O LEU A 9 8.085 -5.750 -17.043 1.00 31.44 O ATOM 143 CB LEU A 9 8.830 -5.080 -13.919 1.00 11.30 C ATOM 144 CG LEU A 9 8.597 -6.455 -13.292 1.00 43.10 C ATOM 145 CD1 LEU A 9 9.215 -7.546 -14.153 1.00 53.43 C ATOM 146 CD2 LEU A 9 9.166 -6.501 -11.881 1.00 52.13 C ATOM 0 H LEU A 9 6.602 -4.270 -13.251 1.00 33.33 H new ATOM 0 HA LEU A 9 8.174 -3.759 -15.483 1.00 11.21 H new ATOM 0 HB2 LEU A 9 9.807 -5.084 -14.401 1.00 11.30 H new ATOM 0 HB3 LEU A 9 8.872 -4.341 -13.119 1.00 11.30 H new ATOM 0 HG LEU A 9 7.523 -6.630 -13.235 1.00 43.10 H new ATOM 0 HD11 LEU A 9 9.039 -8.517 -13.691 1.00 53.43 H new ATOM 0 HD12 LEU A 9 8.761 -7.528 -15.144 1.00 53.43 H new ATOM 0 HD13 LEU A 9 10.288 -7.375 -14.242 1.00 53.43 H new ATOM 0 HD21 LEU A 9 8.991 -7.487 -11.450 1.00 52.13 H new ATOM 0 HD22 LEU A 9 10.238 -6.304 -11.914 1.00 52.13 H new ATOM 0 HD23 LEU A 9 8.677 -5.745 -11.267 1.00 52.13 H new ATOM 158 N SER A 10 6.663 -6.679 -15.567 1.00 33.41 N ATOM 159 CA SER A 10 6.324 -7.802 -16.433 1.00 73.15 C ATOM 160 C SER A 10 4.953 -7.600 -17.073 1.00 21.54 C ATOM 161 O SER A 10 4.698 -8.069 -18.181 1.00 53.42 O ATOM 162 CB SER A 10 6.342 -9.110 -15.640 1.00 14.12 C ATOM 163 OG SER A 10 7.338 -9.990 -16.130 1.00 72.41 O ATOM 0 H SER A 10 6.187 -6.684 -14.665 1.00 33.41 H new ATOM 0 HA SER A 10 7.071 -7.856 -17.225 1.00 73.15 H new ATOM 0 HB2 SER A 10 6.526 -8.898 -14.587 1.00 14.12 H new ATOM 0 HB3 SER A 10 5.365 -9.590 -15.702 1.00 14.12 H new ATOM 0 HG SER A 10 7.330 -10.818 -15.605 1.00 72.41 H new ATOM 169 N GLY A 11 4.074 -6.899 -16.363 1.00 74.34 N ATOM 170 CA GLY A 11 2.740 -6.647 -16.876 1.00 74.41 C ATOM 171 C GLY A 11 2.745 -5.726 -18.079 1.00 43.34 C ATOM 172 O GLY A 11 1.813 -5.738 -18.883 1.00 73.24 O ATOM 0 H GLY A 11 4.262 -6.502 -15.443 1.00 74.34 H new ATOM 0 HA2 GLY A 11 2.275 -7.594 -17.149 1.00 74.41 H new ATOM 0 HA3 GLY A 11 2.128 -6.207 -16.088 1.00 74.41 H new ATOM 176 N ILE A 12 3.797 -4.923 -18.203 1.00 61.30 N ATOM 177 CA ILE A 12 3.919 -3.991 -19.317 1.00 2.23 C ATOM 178 C ILE A 12 4.514 -4.674 -20.543 1.00 62.22 C ATOM 179 O ILE A 12 4.235 -4.288 -21.679 1.00 63.22 O ATOM 180 CB ILE A 12 4.794 -2.779 -18.943 1.00 73.32 C ATOM 181 CG1 ILE A 12 4.600 -1.651 -19.958 1.00 10.30 C ATOM 182 CG2 ILE A 12 6.258 -3.186 -18.868 1.00 52.11 C ATOM 183 CD1 ILE A 12 4.879 -0.276 -19.393 1.00 11.51 C ATOM 0 H ILE A 12 4.577 -4.899 -17.546 1.00 61.30 H new ATOM 0 HA ILE A 12 2.912 -3.645 -19.550 1.00 2.23 H new ATOM 0 HB ILE A 12 4.488 -2.416 -17.962 1.00 73.32 H new ATOM 0 HG12 ILE A 12 5.256 -1.824 -20.811 1.00 10.30 H new ATOM 0 HG13 ILE A 12 3.576 -1.681 -20.331 1.00 10.30 H new ATOM 0 HG21 ILE A 12 6.863 -2.319 -18.603 1.00 52.11 H new ATOM 0 HG22 ILE A 12 6.382 -3.961 -18.111 1.00 52.11 H new ATOM 0 HG23 ILE A 12 6.579 -3.570 -19.836 1.00 52.11 H new ATOM 0 HD11 ILE A 12 4.722 0.474 -20.168 1.00 11.51 H new ATOM 0 HD12 ILE A 12 4.206 -0.082 -18.558 1.00 11.51 H new ATOM 0 HD13 ILE A 12 5.911 -0.228 -19.046 1.00 11.51 H new ATOM 195 N LEU A 13 5.334 -5.692 -20.307 1.00 31.43 N ATOM 196 CA LEU A 13 5.968 -6.432 -21.392 1.00 73.45 C ATOM 197 C LEU A 13 4.933 -6.896 -22.412 1.00 74.33 C ATOM 198 O LEU A 13 4.110 -7.766 -22.125 1.00 51.34 O ATOM 199 CB LEU A 13 6.730 -7.637 -20.838 1.00 34.40 C ATOM 200 CG LEU A 13 7.371 -8.561 -21.874 1.00 45.53 C ATOM 201 CD1 LEU A 13 8.888 -8.499 -21.778 1.00 11.42 C ATOM 202 CD2 LEU A 13 6.882 -9.990 -21.692 1.00 15.42 C ATOM 0 H LEU A 13 5.576 -6.024 -19.373 1.00 31.43 H new ATOM 0 HA LEU A 13 6.670 -5.765 -21.892 1.00 73.45 H new ATOM 0 HB2 LEU A 13 7.513 -7.272 -20.173 1.00 34.40 H new ATOM 0 HB3 LEU A 13 6.044 -8.227 -20.230 1.00 34.40 H new ATOM 0 HG LEU A 13 7.075 -8.221 -22.867 1.00 45.53 H new ATOM 0 HD11 LEU A 13 9.327 -9.163 -22.523 1.00 11.42 H new ATOM 0 HD12 LEU A 13 9.223 -7.478 -21.960 1.00 11.42 H new ATOM 0 HD13 LEU A 13 9.203 -8.812 -20.782 1.00 11.42 H new ATOM 0 HD21 LEU A 13 7.349 -10.632 -22.438 1.00 15.42 H new ATOM 0 HD22 LEU A 13 7.147 -10.341 -20.695 1.00 15.42 H new ATOM 0 HD23 LEU A 13 5.799 -10.022 -21.813 1.00 15.42 H new TER 214 LEU A 13