USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ 156:sc= -0.607 (180deg=-0.676) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.147 -4.023 2.370 1.00 0.00 N ATOM 2 CA GLY A 1 -5.613 -2.896 1.515 1.00 0.00 C ATOM 3 C GLY A 1 -6.604 -1.999 2.228 1.00 0.00 C ATOM 4 O GLY A 1 -6.221 -1.169 3.052 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.821 -4.805 1.767 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.363 -3.700 2.973 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.931 -4.352 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.754 -2.304 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.074 -3.296 0.612 1.00 0.00 H new ATOM 10 N ALA A 2 -7.885 -2.165 1.910 1.00 0.00 N ATOM 11 CA ALA A 2 -8.936 -1.365 2.526 1.00 0.00 C ATOM 12 C ALA A 2 -8.752 0.116 2.210 1.00 0.00 C ATOM 13 O ALA A 2 -8.515 0.929 3.103 1.00 0.00 O ATOM 14 CB ALA A 2 -8.957 -1.589 4.031 1.00 0.00 C ATOM 0 H ALA A 2 -8.219 -2.847 1.229 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.893 -1.682 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.747 -0.985 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.144 -2.642 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.995 -1.300 4.455 1.00 0.00 H new ATOM 20 N ALA A 3 -8.862 0.460 0.931 1.00 0.00 N ATOM 21 CA ALA A 3 -8.708 1.844 0.497 1.00 0.00 C ATOM 22 C ALA A 3 -9.068 2.000 -0.978 1.00 0.00 C ATOM 23 O ALA A 3 -10.155 2.468 -1.315 1.00 0.00 O ATOM 24 CB ALA A 3 -7.286 2.321 0.751 1.00 0.00 C ATOM 0 H ALA A 3 -9.057 -0.200 0.178 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.394 2.461 1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.185 3.355 0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.065 2.255 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.588 1.694 0.196 1.00 0.00 H new ATOM 30 N ILE A 4 -8.147 1.605 -1.852 1.00 0.00 N ATOM 31 CA ILE A 4 -8.368 1.702 -3.291 1.00 0.00 C ATOM 32 C ILE A 4 -8.434 0.319 -3.936 1.00 0.00 C ATOM 33 O ILE A 4 -8.944 0.167 -5.046 1.00 0.00 O ATOM 34 CB ILE A 4 -7.255 2.525 -3.971 1.00 0.00 C ATOM 35 CG1 ILE A 4 -7.173 3.920 -3.349 1.00 0.00 C ATOM 36 CG2 ILE A 4 -7.504 2.623 -5.472 1.00 0.00 C ATOM 37 CD1 ILE A 4 -6.095 4.791 -3.955 1.00 0.00 C ATOM 0 H ILE A 4 -7.242 1.215 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.324 2.207 -3.433 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.303 2.018 -3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.137 4.417 -3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.990 3.821 -2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.709 3.207 -5.935 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.519 1.623 -5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.463 3.109 -5.651 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.096 5.765 -3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.124 4.316 -3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.288 4.921 -5.020 1.00 0.00 H new ATOM 49 N GLY A 5 -7.912 -0.684 -3.238 1.00 0.00 N ATOM 50 CA GLY A 5 -7.919 -2.036 -3.762 1.00 0.00 C ATOM 51 C GLY A 5 -6.523 -2.619 -3.886 1.00 0.00 C ATOM 52 O GLY A 5 -6.360 -3.831 -4.017 1.00 0.00 O ATOM 0 H GLY A 5 -7.484 -0.584 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.518 -2.672 -3.110 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.399 -2.040 -4.740 1.00 0.00 H new ATOM 56 N LEU A 6 -5.514 -1.752 -3.848 1.00 0.00 N ATOM 57 CA LEU A 6 -4.127 -2.190 -3.958 1.00 0.00 C ATOM 58 C LEU A 6 -3.203 -1.224 -3.220 1.00 0.00 C ATOM 59 O LEU A 6 -2.051 -1.027 -3.608 1.00 0.00 O ATOM 60 CB LEU A 6 -3.726 -2.295 -5.434 1.00 0.00 C ATOM 61 CG LEU A 6 -2.322 -2.850 -5.696 1.00 0.00 C ATOM 62 CD1 LEU A 6 -2.176 -4.240 -5.096 1.00 0.00 C ATOM 63 CD2 LEU A 6 -2.039 -2.883 -7.191 1.00 0.00 C ATOM 0 H LEU A 6 -5.632 -0.744 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.031 -3.174 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.450 -2.929 -5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.796 -1.304 -5.883 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.595 -2.193 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.172 -4.617 -5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.341 -4.191 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.910 -4.909 -5.545 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.038 -3.279 -7.363 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.772 -3.520 -7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.104 -1.873 -7.596 1.00 0.00 H new ATOM 75 N ALA A 7 -3.716 -0.622 -2.153 1.00 0.00 N ATOM 76 CA ALA A 7 -2.938 0.323 -1.359 1.00 0.00 C ATOM 77 C ALA A 7 -2.322 -0.359 -0.144 1.00 0.00 C ATOM 78 O ALA A 7 -2.295 0.203 0.952 1.00 0.00 O ATOM 79 CB ALA A 7 -3.809 1.488 -0.926 1.00 0.00 C ATOM 0 H ALA A 7 -4.668 -0.771 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.127 0.701 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.216 2.185 -0.334 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.198 1.999 -1.807 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.640 1.118 -0.325 1.00 0.00 H new ATOM 85 N TRP A 8 -1.826 -1.571 -0.348 1.00 0.00 N ATOM 86 CA TRP A 8 -1.203 -2.338 0.724 1.00 0.00 C ATOM 87 C TRP A 8 0.188 -2.798 0.309 1.00 0.00 C ATOM 88 O TRP A 8 1.098 -2.903 1.131 1.00 0.00 O ATOM 89 CB TRP A 8 -2.042 -3.569 1.057 1.00 0.00 C ATOM 90 CG TRP A 8 -2.244 -4.457 -0.130 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.145 -4.287 -1.142 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.471 -5.612 -0.468 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.011 -5.297 -2.064 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.984 -6.118 -1.677 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.404 -6.275 0.142 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.462 -7.255 -2.288 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.116 -7.400 -0.466 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.413 -7.880 -1.672 1.00 0.00 C ATOM 0 H TRP A 8 -1.843 -2.047 -1.250 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.133 -1.692 1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.555 -4.134 1.852 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.012 -3.252 1.440 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.858 -3.478 -1.208 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.583 -5.416 -2.900 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.007 -5.914 1.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.871 -7.630 -3.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.944 -7.919 -0.005 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.017 -8.762 -2.124 1.00 0.00 H new ATOM 109 N ILE A 9 0.327 -3.091 -0.978 1.00 0.00 N ATOM 110 CA ILE A 9 1.582 -3.564 -1.532 1.00 0.00 C ATOM 111 C ILE A 9 2.720 -2.545 -1.393 1.00 0.00 C ATOM 112 O ILE A 9 3.857 -2.940 -1.147 1.00 0.00 O ATOM 113 CB ILE A 9 1.429 -3.953 -3.010 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.748 -4.505 -3.548 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.960 -2.764 -3.833 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.712 -4.790 -5.032 1.00 0.00 C ATOM 0 H ILE A 9 -0.425 -3.007 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 9 1.848 -4.444 -0.947 1.00 0.00 H new ATOM 0 HB ILE A 9 0.672 -4.733 -3.090 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.545 -3.791 -3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.995 -5.423 -3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.858 -3.061 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.004 -2.420 -3.458 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.689 -1.957 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.679 -5.179 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.937 -5.527 -5.242 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.495 -3.870 -5.574 1.00 0.00 H new ATOM 128 N PRO A 10 2.458 -1.224 -1.548 1.00 0.00 N ATOM 129 CA PRO A 10 3.502 -0.200 -1.427 1.00 0.00 C ATOM 130 C PRO A 10 4.447 -0.475 -0.261 1.00 0.00 C ATOM 131 O PRO A 10 5.610 -0.071 -0.278 1.00 0.00 O ATOM 132 CB PRO A 10 2.717 1.103 -1.193 1.00 0.00 C ATOM 133 CG PRO A 10 1.274 0.708 -1.127 1.00 0.00 C ATOM 134 CD PRO A 10 1.163 -0.604 -1.848 1.00 0.00 C ATOM 0 HA PRO A 10 4.140 -0.167 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.032 1.588 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.891 1.814 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.944 0.612 -0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.642 1.463 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.329 -1.202 -1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.013 -0.470 -2.919 1.00 0.00 H new ATOM 142 N TYR A 11 3.942 -1.186 0.741 1.00 0.00 N ATOM 143 CA TYR A 11 4.731 -1.545 1.908 1.00 0.00 C ATOM 144 C TYR A 11 5.940 -2.381 1.505 1.00 0.00 C ATOM 145 O TYR A 11 7.026 -2.231 2.063 1.00 0.00 O ATOM 146 CB TYR A 11 3.872 -2.325 2.903 1.00 0.00 C ATOM 147 CG TYR A 11 2.829 -1.485 3.615 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.825 -0.826 2.915 1.00 0.00 C ATOM 149 CD2 TYR A 11 2.855 -1.355 4.999 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.879 -0.062 3.573 1.00 0.00 C ATOM 151 CE2 TYR A 11 1.912 -0.592 5.663 1.00 0.00 C ATOM 152 CZ TYR A 11 0.927 0.050 4.946 1.00 0.00 C ATOM 153 OH TYR A 11 -0.013 0.811 5.603 1.00 0.00 O ATOM 0 H TYR A 11 2.981 -1.527 0.765 1.00 0.00 H new ATOM 0 HA TYR A 11 5.083 -0.627 2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.371 -3.136 2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.523 -2.783 3.647 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.783 -0.912 1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.625 -1.858 5.565 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.106 0.445 3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.948 -0.500 6.738 1.00 0.00 H new ATOM 0 HH TYR A 11 0.161 0.785 6.567 1.00 0.00 H new ATOM 163 N PHE A 12 5.742 -3.262 0.529 1.00 0.00 N ATOM 164 CA PHE A 12 6.816 -4.120 0.046 1.00 0.00 C ATOM 165 C PHE A 12 7.778 -3.338 -0.842 1.00 0.00 C ATOM 166 O PHE A 12 8.958 -3.673 -0.943 1.00 0.00 O ATOM 167 CB PHE A 12 6.253 -5.317 -0.728 1.00 0.00 C ATOM 168 CG PHE A 12 5.398 -6.237 0.103 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.197 -5.801 0.642 1.00 0.00 C ATOM 170 CD2 PHE A 12 5.803 -7.539 0.348 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.419 -6.648 1.409 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.028 -8.390 1.112 1.00 0.00 C ATOM 173 CZ PHE A 12 3.834 -7.944 1.643 1.00 0.00 C ATOM 0 H PHE A 12 4.848 -3.400 0.058 1.00 0.00 H new ATOM 0 HA PHE A 12 7.361 -4.489 0.915 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.663 -4.949 -1.567 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.082 -5.888 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.866 -4.789 0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.737 -7.893 -0.064 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.487 -6.296 1.825 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.356 -9.403 1.294 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.226 -8.607 2.240 1.00 0.00 H new ATOM 183 N GLY A 13 7.266 -2.294 -1.488 1.00 0.00 N ATOM 184 CA GLY A 13 8.095 -1.481 -2.358 1.00 0.00 C ATOM 185 C GLY A 13 7.875 0.005 -2.149 1.00 0.00 C ATOM 186 O GLY A 13 7.266 0.667 -2.990 1.00 0.00 O ATOM 0 H GLY A 13 6.292 -1.997 -1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.144 -1.718 -2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.883 -1.734 -3.397 1.00 0.00 H new ATOM 190 N PRO A 14 8.364 0.564 -1.030 1.00 0.00 N ATOM 191 CA PRO A 14 8.210 1.990 -0.725 1.00 0.00 C ATOM 192 C PRO A 14 8.818 2.881 -1.804 1.00 0.00 C ATOM 193 O PRO A 14 8.099 3.523 -2.570 1.00 0.00 O ATOM 194 CB PRO A 14 8.955 2.169 0.605 1.00 0.00 C ATOM 195 CG PRO A 14 9.820 0.960 0.741 1.00 0.00 C ATOM 196 CD PRO A 14 9.102 -0.148 0.027 1.00 0.00 C ATOM 0 HA PRO A 14 7.160 2.279 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.552 3.081 0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.257 2.249 1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.803 1.133 0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.978 0.710 1.790 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.797 -0.878 -0.388 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.431 -0.690 0.694 1.00 0.00 H new ATOM 204 N ALA A 15 10.146 2.914 -1.861 1.00 0.00 N ATOM 205 CA ALA A 15 10.849 3.725 -2.847 1.00 0.00 C ATOM 206 C ALA A 15 10.478 5.198 -2.712 1.00 0.00 C ATOM 207 O ALA A 15 9.454 5.641 -3.234 1.00 0.00 O ATOM 208 CB ALA A 15 10.543 3.228 -4.252 1.00 0.00 C ATOM 0 H ALA A 15 10.756 2.388 -1.235 1.00 0.00 H new ATOM 0 HA ALA A 15 11.919 3.629 -2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.074 3.842 -4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.865 2.191 -4.349 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.471 3.294 -4.436 1.00 0.00 H new ATOM 214 N ALA A 16 11.316 5.953 -2.010 1.00 0.00 N ATOM 215 CA ALA A 16 11.076 7.377 -1.807 1.00 0.00 C ATOM 216 C ALA A 16 12.370 8.107 -1.463 1.00 0.00 C ATOM 217 O ALA A 16 13.426 7.444 -1.407 1.00 0.00 O ATOM 218 CB ALA A 16 10.042 7.584 -0.712 1.00 0.00 C ATOM 219 OXT ALA A 16 12.315 9.338 -1.255 1.00 0.00 O ATOM 0 H ALA A 16 12.168 5.602 -1.572 1.00 0.00 H new ATOM 0 HA ALA A 16 10.692 7.794 -2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.871 8.651 -0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.107 7.102 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.405 7.147 0.218 1.00 0.00 H new TER 225 ALA A 16