USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 7 GLN : amide:sc= -0.0187 X(o=-0.019,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PRO A 5 -1.799 7.029 -0.841 1.00 0.00 N ATOM 55 CA PRO A 5 -0.344 7.102 -0.794 1.00 0.00 C ATOM 56 C PRO A 5 0.322 5.725 -0.702 1.00 0.00 C ATOM 57 O PRO A 5 1.389 5.520 -1.278 1.00 0.00 O ATOM 58 CB PRO A 5 -0.019 7.955 0.438 1.00 0.00 C ATOM 59 CG PRO A 5 -1.253 8.842 0.582 1.00 0.00 C ATOM 60 CD PRO A 5 -2.385 7.908 0.156 1.00 0.00 C ATOM 0 HA PRO A 5 0.045 7.537 -1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.140 7.340 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.886 8.545 0.292 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.382 9.195 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.194 9.725 -0.055 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.768 7.341 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.223 8.469 -0.257 1.00 0.00 H new ATOM 68 N LEU A 6 -0.313 4.791 0.020 1.00 0.00 N ATOM 69 CA LEU A 6 0.197 3.449 0.268 1.00 0.00 C ATOM 70 C LEU A 6 -0.452 2.419 -0.670 1.00 0.00 C ATOM 71 O LEU A 6 -0.547 1.248 -0.309 1.00 0.00 O ATOM 72 CB LEU A 6 -0.045 3.088 1.744 1.00 0.00 C ATOM 73 CG LEU A 6 0.440 4.150 2.747 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.200 3.644 4.174 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.926 4.486 2.573 1.00 0.00 C ATOM 0 H LEU A 6 -1.219 4.960 0.456 1.00 0.00 H new ATOM 0 HA LEU A 6 1.267 3.430 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.112 2.924 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.456 2.145 1.961 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.126 5.062 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.542 4.393 4.888 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.865 3.462 4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.752 2.717 4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.217 5.240 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.522 3.586 2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.097 4.871 1.568 1.00 0.00 H new ATOM 87 N GLN A 7 -0.884 2.834 -1.871 1.00 0.00 N ATOM 88 CA GLN A 7 -1.465 1.946 -2.874 1.00 0.00 C ATOM 89 C GLN A 7 -0.474 0.844 -3.250 1.00 0.00 C ATOM 90 O GLN A 7 -0.794 -0.338 -3.161 1.00 0.00 O ATOM 91 CB GLN A 7 -1.867 2.766 -4.107 1.00 0.00 C ATOM 92 CG GLN A 7 -2.410 1.881 -5.238 1.00 0.00 C ATOM 93 CD GLN A 7 -2.985 2.700 -6.392 1.00 0.00 C ATOM 94 OE1 GLN A 7 -4.098 2.443 -6.842 1.00 0.00 O ATOM 95 NE2 GLN A 7 -2.230 3.685 -6.884 1.00 0.00 N ATOM 0 H GLN A 7 -0.836 3.808 -2.170 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.354 1.468 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.624 3.497 -3.824 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.003 3.325 -4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.610 1.243 -5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.184 1.223 -4.842 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.310 3.870 -6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.573 4.252 -7.659 1.00 0.00 H new ATOM 104 N TRP A 8 0.731 1.249 -3.666 1.00 0.00 N ATOM 105 CA TRP A 8 1.837 0.366 -4.006 1.00 0.00 C ATOM 106 C TRP A 8 2.170 -0.579 -2.848 1.00 0.00 C ATOM 107 O TRP A 8 2.486 -1.747 -3.063 1.00 0.00 O ATOM 108 CB TRP A 8 3.065 1.222 -4.350 1.00 0.00 C ATOM 109 CG TRP A 8 3.590 2.050 -3.210 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.124 3.263 -2.843 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.588 1.689 -2.203 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.737 3.673 -1.677 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.645 2.733 -1.234 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.409 0.562 -1.977 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.479 2.663 -0.107 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.283 0.504 -0.876 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.315 1.549 0.062 1.00 0.00 C ATOM 0 H TRP A 8 0.964 2.236 -3.777 1.00 0.00 H new ATOM 0 HA TRP A 8 1.550 -0.245 -4.862 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.861 0.566 -4.703 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.809 1.886 -5.176 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.380 3.830 -3.383 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.544 4.556 -1.204 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.365 -0.271 -2.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.477 3.459 0.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.933 -0.349 -0.751 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.981 1.495 0.911 1.00 0.00 H new ATOM 128 N LEU A 9 2.119 -0.061 -1.617 1.00 0.00 N ATOM 129 CA LEU A 9 2.474 -0.803 -0.422 1.00 0.00 C ATOM 130 C LEU A 9 1.455 -1.927 -0.236 1.00 0.00 C ATOM 131 O LEU A 9 1.829 -3.089 -0.099 1.00 0.00 O ATOM 132 CB LEU A 9 2.541 0.168 0.770 1.00 0.00 C ATOM 133 CG LEU A 9 3.639 -0.196 1.781 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.862 0.965 2.753 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.274 -1.440 2.585 1.00 0.00 C ATOM 0 H LEU A 9 1.825 0.898 -1.429 1.00 0.00 H new ATOM 0 HA LEU A 9 3.458 -1.265 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.717 1.178 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.576 0.178 1.278 1.00 0.00 H new ATOM 0 HG LEU A 9 4.548 -0.398 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.642 0.698 3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.167 1.852 2.197 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.936 1.173 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.075 -1.666 3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.349 -1.261 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.137 -2.283 1.908 1.00 0.00 H new ATOM 147 N CYS A 10 0.166 -1.578 -0.298 1.00 0.00 N ATOM 148 CA CYS A 10 -0.920 -2.536 -0.212 1.00 0.00 C ATOM 149 C CYS A 10 -0.808 -3.600 -1.301 1.00 0.00 C ATOM 150 O CYS A 10 -0.833 -4.788 -0.991 1.00 0.00 O ATOM 151 CB CYS A 10 -2.274 -1.823 -0.279 1.00 0.00 C ATOM 152 SG CYS A 10 -3.674 -2.945 -0.039 1.00 0.00 S ATOM 0 H CYS A 10 -0.146 -0.613 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.847 -3.042 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.306 -1.043 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.372 -1.330 -1.246 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.785 -2.273 -0.106 1.00 0.00 H new ATOM 157 N GLU A 11 -0.683 -3.186 -2.568 1.00 0.00 N ATOM 158 CA GLU A 11 -0.687 -4.102 -3.698 1.00 0.00 C ATOM 159 C GLU A 11 0.478 -5.093 -3.607 1.00 0.00 C ATOM 160 O GLU A 11 0.298 -6.279 -3.880 1.00 0.00 O ATOM 161 CB GLU A 11 -0.766 -3.315 -5.024 1.00 0.00 C ATOM 162 CG GLU A 11 0.565 -2.979 -5.713 1.00 0.00 C ATOM 163 CD GLU A 11 1.225 -4.165 -6.418 1.00 0.00 C ATOM 164 OE1 GLU A 11 0.482 -4.955 -7.040 1.00 0.00 O ATOM 165 OE2 GLU A 11 2.469 -4.255 -6.329 1.00 0.00 O ATOM 0 H GLU A 11 -0.577 -2.206 -2.831 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.583 -4.722 -3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.375 -3.889 -5.723 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.294 -2.381 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.394 -2.187 -6.442 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.256 -2.583 -4.969 1.00 0.00 H new ATOM 172 N LYS A 12 1.662 -4.609 -3.212 1.00 0.00 N ATOM 173 CA LYS A 12 2.886 -5.394 -3.182 1.00 0.00 C ATOM 174 C LYS A 12 2.906 -6.349 -1.986 1.00 0.00 C ATOM 175 O LYS A 12 3.125 -7.546 -2.165 1.00 0.00 O ATOM 176 CB LYS A 12 4.092 -4.445 -3.185 1.00 0.00 C ATOM 177 CG LYS A 12 5.413 -5.204 -3.366 1.00 0.00 C ATOM 178 CD LYS A 12 6.586 -4.257 -3.655 1.00 0.00 C ATOM 179 CE LYS A 12 6.965 -3.416 -2.435 1.00 0.00 C ATOM 180 NZ LYS A 12 8.082 -2.507 -2.737 1.00 0.00 N ATOM 0 H LYS A 12 1.790 -3.646 -2.901 1.00 0.00 H new ATOM 0 HA LYS A 12 2.936 -6.021 -4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.979 -3.716 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.118 -3.887 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.626 -5.781 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.312 -5.917 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.450 -4.839 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.322 -3.597 -4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.101 -2.838 -2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.241 -4.073 -1.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.315 -1.951 -1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.913 -3.062 -3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.809 -1.865 -3.508 1.00 0.00 H new ATOM 194 N TYR A 13 2.696 -5.824 -0.772 1.00 0.00 N ATOM 195 CA TYR A 13 2.891 -6.578 0.461 1.00 0.00 C ATOM 196 C TYR A 13 1.623 -7.316 0.888 1.00 0.00 C ATOM 197 O TYR A 13 1.703 -8.483 1.268 1.00 0.00 O ATOM 198 CB TYR A 13 3.341 -5.644 1.589 1.00 0.00 C ATOM 199 CG TYR A 13 4.781 -5.175 1.498 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.103 -3.986 0.819 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.788 -5.878 2.185 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.406 -3.464 0.887 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.102 -5.379 2.219 1.00 0.00 C ATOM 204 CZ TYR A 13 7.408 -4.163 1.580 1.00 0.00 C ATOM 205 OH TYR A 13 8.675 -3.659 1.631 1.00 0.00 O ATOM 0 H TYR A 13 2.386 -4.864 -0.623 1.00 0.00 H new ATOM 0 HA TYR A 13 3.664 -7.321 0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.690 -4.770 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.201 -6.155 2.541 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.347 -3.473 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.551 -6.804 2.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.637 -2.525 0.406 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.876 -5.928 2.735 1.00 0.00 H new ATOM 0 HH TYR A 13 9.247 -4.263 2.150 1.00 0.00 H new ATOM 215 N PHE A 14 0.465 -6.646 0.857 1.00 0.00 N ATOM 216 CA PHE A 14 -0.755 -7.179 1.453 1.00 0.00 C ATOM 217 C PHE A 14 -1.508 -8.026 0.424 1.00 0.00 C ATOM 218 O PHE A 14 -1.990 -9.107 0.755 1.00 0.00 O ATOM 219 CB PHE A 14 -1.638 -6.044 2.003 1.00 0.00 C ATOM 220 CG PHE A 14 -0.988 -5.008 2.916 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.271 -5.219 3.516 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.657 -3.790 3.142 1.00 0.00 C ATOM 223 CE1 PHE A 14 0.907 -4.177 4.214 1.00 0.00 C ATOM 224 CE2 PHE A 14 -1.028 -2.751 3.850 1.00 0.00 C ATOM 225 CZ PHE A 14 0.269 -2.934 4.359 1.00 0.00 C ATOM 0 H PHE A 14 0.352 -5.730 0.422 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.489 -7.818 2.295 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.070 -5.516 1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.464 -6.499 2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.748 -6.185 3.439 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.661 -3.653 2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.887 -4.333 4.639 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.541 -1.813 4.003 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.774 -2.121 4.860 1.00 0.00 H new