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+ -114:sc= 0 (180deg=-0.811) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.666 -2.398 1.429 1.00 0.00 N ATOM 2 CA GLY A 1 -6.532 -2.524 0.224 1.00 0.00 C ATOM 3 C GLY A 1 -7.961 -2.090 0.484 1.00 0.00 C ATOM 4 O GLY A 1 -8.905 -2.801 0.138 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.943 -1.669 1.262 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.248 -2.128 2.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.202 -3.309 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.115 -1.922 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.527 -3.560 -0.116 1.00 0.00 H new ATOM 10 N ALA A 2 -8.121 -0.921 1.095 1.00 0.00 N ATOM 11 CA ALA A 2 -9.446 -0.393 1.400 1.00 0.00 C ATOM 12 C ALA A 2 -9.751 0.844 0.563 1.00 0.00 C ATOM 13 O ALA A 2 -10.860 1.005 0.055 1.00 0.00 O ATOM 14 CB ALA A 2 -9.555 -0.068 2.883 1.00 0.00 C ATOM 0 H ALA A 2 -7.350 -0.321 1.389 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.181 -1.158 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.549 0.325 3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.389 -0.973 3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.805 0.677 3.148 1.00 0.00 H new ATOM 20 N ALA A 3 -8.758 1.717 0.422 1.00 0.00 N ATOM 21 CA ALA A 3 -8.920 2.939 -0.356 1.00 0.00 C ATOM 22 C ALA A 3 -9.057 2.627 -1.842 1.00 0.00 C ATOM 23 O ALA A 3 -10.036 3.013 -2.480 1.00 0.00 O ATOM 24 CB ALA A 3 -7.744 3.875 -0.116 1.00 0.00 C ATOM 0 H ALA A 3 -7.833 1.600 0.836 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.835 3.432 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.877 4.784 -0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.692 4.130 0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.819 3.382 -0.416 1.00 0.00 H new ATOM 30 N ILE A 4 -8.069 1.923 -2.385 1.00 0.00 N ATOM 31 CA ILE A 4 -8.077 1.554 -3.795 1.00 0.00 C ATOM 32 C ILE A 4 -8.073 0.038 -3.967 1.00 0.00 C ATOM 33 O ILE A 4 -8.188 -0.467 -5.083 1.00 0.00 O ATOM 34 CB ILE A 4 -6.852 2.141 -4.529 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.843 3.661 -4.398 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.859 1.736 -5.996 1.00 0.00 C ATOM 37 CD1 ILE A 4 -8.079 4.311 -4.972 1.00 0.00 C ATOM 0 H ILE A 4 -7.252 1.597 -1.869 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.990 1.964 -4.227 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.948 1.742 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.754 3.929 -3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.963 4.058 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.987 2.160 -6.495 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -6.828 0.649 -6.074 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.766 2.108 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.012 5.392 -4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.157 4.071 -6.032 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.961 3.940 -4.450 1.00 0.00 H new ATOM 49 N GLY A 5 -7.920 -0.684 -2.861 1.00 0.00 N ATOM 50 CA GLY A 5 -7.880 -2.129 -2.926 1.00 0.00 C ATOM 51 C GLY A 5 -6.480 -2.640 -3.199 1.00 0.00 C ATOM 52 O GLY A 5 -6.198 -3.825 -3.020 1.00 0.00 O ATOM 0 H GLY A 5 -7.823 -0.293 -1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.242 -2.546 -1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.553 -2.477 -3.709 1.00 0.00 H new ATOM 56 N LEU A 6 -5.594 -1.740 -3.632 1.00 0.00 N ATOM 57 CA LEU A 6 -4.214 -2.107 -3.927 1.00 0.00 C ATOM 58 C LEU A 6 -3.243 -1.159 -3.228 1.00 0.00 C ATOM 59 O LEU A 6 -2.115 -0.966 -3.683 1.00 0.00 O ATOM 60 CB LEU A 6 -3.959 -2.091 -5.437 1.00 0.00 C ATOM 61 CG LEU A 6 -4.793 -3.078 -6.259 1.00 0.00 C ATOM 62 CD1 LEU A 6 -6.274 -2.742 -6.176 1.00 0.00 C ATOM 63 CD2 LEU A 6 -4.327 -3.089 -7.708 1.00 0.00 C ATOM 0 H LEU A 6 -5.810 -0.755 -3.785 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.049 -3.118 -3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.149 -1.084 -5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.904 -2.301 -5.612 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.650 -4.074 -5.840 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.843 -3.458 -6.768 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.600 -2.790 -5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.441 -1.737 -6.563 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.930 -3.795 -8.279 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.437 -2.091 -8.133 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.280 -3.388 -7.751 1.00 0.00 H new ATOM 75 N ALA A 7 -3.687 -0.572 -2.121 1.00 0.00 N ATOM 76 CA ALA A 7 -2.855 0.355 -1.363 1.00 0.00 C ATOM 77 C ALA A 7 -2.217 -0.332 -0.163 1.00 0.00 C ATOM 78 O ALA A 7 -2.111 0.245 0.918 1.00 0.00 O ATOM 79 CB ALA A 7 -3.677 1.547 -0.908 1.00 0.00 C ATOM 0 H ALA A 7 -4.617 -0.722 -1.730 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.056 0.703 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.044 2.231 -0.343 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.083 2.063 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.496 1.204 -0.275 1.00 0.00 H new ATOM 85 N TRP A 8 -1.785 -1.570 -0.367 1.00 0.00 N ATOM 86 CA TRP A 8 -1.148 -2.346 0.687 1.00 0.00 C ATOM 87 C TRP A 8 0.224 -2.821 0.236 1.00 0.00 C ATOM 88 O TRP A 8 1.166 -2.905 1.024 1.00 0.00 O ATOM 89 CB TRP A 8 -1.995 -3.566 1.041 1.00 0.00 C ATOM 90 CG TRP A 8 -2.242 -4.447 -0.145 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.164 -4.260 -1.132 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.495 -5.613 -0.507 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.070 -5.268 -2.061 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.047 -6.107 -1.703 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.424 -6.296 0.074 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.560 -7.248 -2.332 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.062 -7.426 -0.551 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.505 -7.893 -1.745 1.00 0.00 C ATOM 0 H TRP A 8 -1.865 -2.060 -1.258 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.048 -1.704 1.562 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.494 -4.140 1.820 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.949 -3.237 1.452 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.865 -3.440 -1.177 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.665 -5.375 -2.883 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.016 -5.946 0.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.998 -7.612 -3.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.893 -7.959 -0.113 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.101 -8.780 -2.211 1.00 0.00 H new ATOM 109 N ILE A 9 0.313 -3.142 -1.049 1.00 0.00 N ATOM 110 CA ILE A 9 1.548 -3.627 -1.641 1.00 0.00 C ATOM 111 C ILE A 9 2.703 -2.632 -1.498 1.00 0.00 C ATOM 112 O ILE A 9 3.833 -3.044 -1.243 1.00 0.00 O ATOM 113 CB ILE A 9 1.352 -3.985 -3.125 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.654 -4.518 -3.717 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.855 -2.781 -3.910 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.562 -4.799 -5.199 1.00 0.00 C ATOM 0 H ILE A 9 -0.465 -3.073 -1.705 1.00 0.00 H new ATOM 0 HA ILE A 9 1.815 -4.526 -1.086 1.00 0.00 H new ATOM 0 HB ILE A 9 0.595 -4.767 -3.195 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.450 -3.794 -3.540 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.934 -5.434 -3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.724 -3.058 -4.956 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.099 -2.448 -3.500 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.583 -1.973 -3.837 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.520 -5.175 -5.558 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.788 -5.545 -5.381 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.311 -3.880 -5.729 1.00 0.00 H new ATOM 128 N PRO A 10 2.462 -1.305 -1.644 1.00 0.00 N ATOM 129 CA PRO A 10 3.521 -0.299 -1.507 1.00 0.00 C ATOM 130 C PRO A 10 4.416 -0.589 -0.309 1.00 0.00 C ATOM 131 O PRO A 10 5.600 -0.253 -0.303 1.00 0.00 O ATOM 132 CB PRO A 10 2.752 1.020 -1.307 1.00 0.00 C ATOM 133 CG PRO A 10 1.315 0.629 -1.180 1.00 0.00 C ATOM 134 CD PRO A 10 1.176 -0.661 -1.931 1.00 0.00 C ATOM 0 HA PRO A 10 4.186 -0.279 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.096 1.544 -0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.902 1.694 -2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.034 0.505 -0.134 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.662 1.396 -1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.332 -1.253 -1.577 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.027 -0.500 -2.999 1.00 0.00 H new ATOM 142 N TYR A 11 3.836 -1.238 0.697 1.00 0.00 N ATOM 143 CA TYR A 11 4.564 -1.608 1.904 1.00 0.00 C ATOM 144 C TYR A 11 5.875 -2.299 1.548 1.00 0.00 C ATOM 145 O TYR A 11 6.933 -1.965 2.083 1.00 0.00 O ATOM 146 CB TYR A 11 3.704 -2.541 2.757 1.00 0.00 C ATOM 147 CG TYR A 11 2.414 -1.919 3.259 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.079 -0.601 2.961 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.530 -2.659 4.034 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.902 -0.042 3.423 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.351 -2.106 4.499 1.00 0.00 C ATOM 152 CZ TYR A 11 0.042 -0.798 4.189 1.00 0.00 C ATOM 153 OH TYR A 11 -1.130 -0.245 4.652 1.00 0.00 O ATOM 0 H TYR A 11 2.856 -1.520 0.698 1.00 0.00 H new ATOM 0 HA TYR A 11 4.790 -0.703 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.462 -3.428 2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.290 -2.874 3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.750 -0.006 2.359 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.768 -3.684 4.278 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.658 0.983 3.185 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.324 -2.695 5.102 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.622 -0.912 5.175 1.00 0.00 H new ATOM 163 N PHE A 12 5.793 -3.265 0.639 1.00 0.00 N ATOM 164 CA PHE A 12 6.971 -4.008 0.205 1.00 0.00 C ATOM 165 C PHE A 12 7.843 -3.155 -0.714 1.00 0.00 C ATOM 166 O PHE A 12 9.061 -3.324 -0.761 1.00 0.00 O ATOM 167 CB PHE A 12 6.559 -5.294 -0.511 1.00 0.00 C ATOM 168 CG PHE A 12 5.770 -6.235 0.353 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.315 -6.743 1.521 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.484 -6.613 -0.001 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.593 -7.610 2.320 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.758 -7.478 0.793 1.00 0.00 C ATOM 173 CZ PHE A 12 4.312 -7.979 1.954 1.00 0.00 C ATOM 0 H PHE A 12 4.924 -3.552 0.189 1.00 0.00 H new ATOM 0 HA PHE A 12 7.551 -4.268 1.091 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.967 -5.037 -1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.454 -5.804 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.316 -6.458 1.811 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.045 -6.226 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.029 -7.998 3.229 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.757 -7.763 0.506 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.746 -8.658 2.575 1.00 0.00 H new ATOM 183 N GLY A 13 7.210 -2.241 -1.443 1.00 0.00 N ATOM 184 CA GLY A 13 7.943 -1.378 -2.350 1.00 0.00 C ATOM 185 C GLY A 13 7.830 0.088 -1.974 1.00 0.00 C ATOM 186 O GLY A 13 7.255 0.880 -2.721 1.00 0.00 O ATOM 0 H GLY A 13 6.203 -2.083 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.993 -1.669 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.569 -1.520 -3.364 1.00 0.00 H new ATOM 190 N PRO A 14 8.374 0.484 -0.809 1.00 0.00 N ATOM 191 CA PRO A 14 8.324 1.874 -0.346 1.00 0.00 C ATOM 192 C PRO A 14 9.241 2.786 -1.153 1.00 0.00 C ATOM 193 O PRO A 14 10.403 2.459 -1.396 1.00 0.00 O ATOM 194 CB PRO A 14 8.804 1.782 1.103 1.00 0.00 C ATOM 195 CG PRO A 14 9.672 0.572 1.135 1.00 0.00 C ATOM 196 CD PRO A 14 9.078 -0.393 0.145 1.00 0.00 C ATOM 0 HA PRO A 14 7.328 2.304 -0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.357 2.675 1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.966 1.687 1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.699 0.822 0.868 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.699 0.138 2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.848 -0.987 -0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.395 -1.093 0.627 1.00 0.00 H new ATOM 204 N ALA A 15 8.712 3.934 -1.567 1.00 0.00 N ATOM 205 CA ALA A 15 9.483 4.893 -2.346 1.00 0.00 C ATOM 206 C ALA A 15 10.255 5.845 -1.439 1.00 0.00 C ATOM 207 O ALA A 15 9.668 6.542 -0.613 1.00 0.00 O ATOM 208 CB ALA A 15 8.567 5.675 -3.276 1.00 0.00 C ATOM 0 H ALA A 15 7.752 4.221 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 15 10.205 4.339 -2.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.156 6.388 -3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.065 4.986 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.823 6.211 -2.687 1.00 0.00 H new ATOM 214 N ALA A 16 11.574 5.867 -1.599 1.00 0.00 N ATOM 215 CA ALA A 16 12.426 6.735 -0.794 1.00 0.00 C ATOM 216 C ALA A 16 12.302 6.402 0.689 1.00 0.00 C ATOM 217 O ALA A 16 11.448 7.017 1.362 1.00 0.00 O ATOM 218 CB ALA A 16 12.076 8.194 -1.041 1.00 0.00 C ATOM 219 OXT ALA A 16 13.059 5.530 1.165 1.00 0.00 O ATOM 0 H ALA A 16 12.076 5.295 -2.278 1.00 0.00 H new ATOM 0 HA ALA A 16 13.461 6.566 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 16 12.720 8.830 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 16 12.223 8.430 -2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 16 11.034 8.369 -0.772 1.00 0.00 H new TER 225 ALA A 16