USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 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= -0.262 X(o=-0.26,f=-0.0024) 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 Single : A 15 GLN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.273 5.046 -8.123 1.00 0.00 N ATOM 46 CA LEU A 6 0.600 3.832 -7.679 1.00 0.00 C ATOM 47 C LEU A 6 0.723 2.728 -8.739 1.00 0.00 C ATOM 48 O LEU A 6 0.877 1.560 -8.396 1.00 0.00 O ATOM 49 CB LEU A 6 -0.866 4.193 -7.374 1.00 0.00 C ATOM 50 CG LEU A 6 -1.627 3.298 -6.377 1.00 0.00 C ATOM 51 CD1 LEU A 6 -1.857 1.870 -6.876 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.974 3.268 -4.989 1.00 0.00 C ATOM 0 HA LEU A 6 1.065 3.437 -6.776 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.889 5.214 -6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.416 4.191 -8.315 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.605 3.771 -6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.398 1.303 -6.119 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.441 1.896 -7.796 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.896 1.393 -7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.553 2.622 -4.329 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.042 2.883 -5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.947 4.277 -4.578 1.00 0.00 H new ATOM 64 N GLN A 7 0.645 3.105 -10.024 1.00 0.00 N ATOM 65 CA GLN A 7 0.524 2.210 -11.171 1.00 0.00 C ATOM 66 C GLN A 7 1.450 0.988 -11.112 1.00 0.00 C ATOM 67 O GLN A 7 0.966 -0.143 -11.114 1.00 0.00 O ATOM 68 CB GLN A 7 0.739 3.014 -12.463 1.00 0.00 C ATOM 69 CG GLN A 7 0.338 2.243 -13.729 1.00 0.00 C ATOM 70 CD GLN A 7 -1.180 2.185 -13.894 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.755 3.022 -14.587 1.00 0.00 O ATOM 72 NE2 GLN A 7 -1.827 1.211 -13.245 1.00 0.00 N ATOM 0 H GLN A 7 0.666 4.087 -10.298 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.484 1.796 -11.151 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.162 3.937 -12.409 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.789 3.299 -12.536 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.782 2.721 -14.603 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.739 1.230 -13.681 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.305 0.539 -12.682 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.842 1.140 -13.313 1.00 0.00 H new ATOM 80 N TRP A 8 2.769 1.216 -11.071 1.00 0.00 N ATOM 81 CA TRP A 8 3.783 0.165 -11.022 1.00 0.00 C ATOM 82 C TRP A 8 3.574 -0.761 -9.818 1.00 0.00 C ATOM 83 O TRP A 8 3.759 -1.972 -9.921 1.00 0.00 O ATOM 84 CB TRP A 8 5.181 0.799 -10.965 1.00 0.00 C ATOM 85 CG TRP A 8 5.499 1.509 -9.682 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.124 2.770 -9.377 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.107 0.974 -8.465 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.440 3.050 -8.066 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.030 1.969 -7.448 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.665 -0.271 -8.098 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.470 1.741 -6.135 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.136 -0.499 -6.790 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.032 0.499 -5.808 1.00 0.00 C ATOM 0 H TRP A 8 3.165 2.156 -11.071 1.00 0.00 H new ATOM 0 HA TRP A 8 3.692 -0.439 -11.925 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.925 0.019 -11.126 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.277 1.506 -11.789 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.647 3.457 -10.060 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.260 3.945 -7.610 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.732 -1.061 -8.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.377 2.513 -5.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.581 -1.451 -6.540 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.384 0.311 -4.804 1.00 0.00 H new ATOM 104 N LEU A 9 3.205 -0.170 -8.675 1.00 0.00 N ATOM 105 CA LEU A 9 3.038 -0.851 -7.404 1.00 0.00 C ATOM 106 C LEU A 9 1.888 -1.848 -7.542 1.00 0.00 C ATOM 107 O LEU A 9 2.079 -3.041 -7.321 1.00 0.00 O ATOM 108 CB LEU A 9 2.824 0.206 -6.303 1.00 0.00 C ATOM 109 CG LEU A 9 3.385 -0.189 -4.929 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.437 1.047 -4.022 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.526 -1.253 -4.246 1.00 0.00 C ATOM 0 H LEU A 9 3.010 0.830 -8.617 1.00 0.00 H new ATOM 0 HA LEU A 9 3.921 -1.423 -7.118 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.289 1.140 -6.617 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.756 0.399 -6.204 1.00 0.00 H new ATOM 0 HG LEU A 9 4.382 -0.599 -5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.835 0.766 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.081 1.802 -4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.432 1.452 -3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.959 -1.503 -3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.516 -0.869 -4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.490 -2.147 -4.869 1.00 0.00 H new ATOM 123 N ALA A 10 0.718 -1.372 -7.984 1.00 0.00 N ATOM 124 CA ALA A 10 -0.434 -2.218 -8.258 1.00 0.00 C ATOM 125 C ALA A 10 -0.114 -3.308 -9.281 1.00 0.00 C ATOM 126 O ALA A 10 -0.542 -4.448 -9.110 1.00 0.00 O ATOM 127 CB ALA A 10 -1.608 -1.359 -8.732 1.00 0.00 C ATOM 0 H ALA A 10 0.550 -0.382 -8.161 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.708 -2.722 -7.331 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.467 -1.998 -8.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.867 -0.638 -7.957 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.327 -0.829 -9.642 1.00 0.00 H new ATOM 133 N GLU A 11 0.631 -2.960 -10.337 1.00 0.00 N ATOM 134 CA GLU A 11 0.980 -3.880 -11.407 1.00 0.00 C ATOM 135 C GLU A 11 1.727 -5.105 -10.877 1.00 0.00 C ATOM 136 O GLU A 11 1.314 -6.229 -11.156 1.00 0.00 O ATOM 137 CB GLU A 11 1.755 -3.140 -12.506 1.00 0.00 C ATOM 138 CG GLU A 11 1.989 -4.029 -13.732 1.00 0.00 C ATOM 139 CD GLU A 11 2.624 -3.232 -14.867 1.00 0.00 C ATOM 140 OE1 GLU A 11 3.872 -3.164 -14.889 1.00 0.00 O ATOM 141 OE2 GLU A 11 1.849 -2.697 -15.690 1.00 0.00 O ATOM 0 H GLU A 11 1.008 -2.021 -10.467 1.00 0.00 H new ATOM 0 HA GLU A 11 0.062 -4.263 -11.854 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.203 -2.248 -12.803 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.714 -2.804 -12.112 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.635 -4.865 -13.463 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.042 -4.453 -14.065 1.00 0.00 H new ATOM 148 N LYS A 12 2.813 -4.905 -10.119 1.00 0.00 N ATOM 149 CA LYS A 12 3.631 -6.015 -9.644 1.00 0.00 C ATOM 150 C LYS A 12 3.033 -6.695 -8.405 1.00 0.00 C ATOM 151 O LYS A 12 2.973 -7.923 -8.362 1.00 0.00 O ATOM 152 CB LYS A 12 5.098 -5.588 -9.468 1.00 0.00 C ATOM 153 CG LYS A 12 5.355 -4.688 -8.257 1.00 0.00 C ATOM 154 CD LYS A 12 6.790 -4.147 -8.226 1.00 0.00 C ATOM 155 CE LYS A 12 7.836 -5.250 -8.031 1.00 0.00 C ATOM 156 NZ LYS A 12 9.180 -4.679 -7.846 1.00 0.00 N ATOM 0 H LYS A 12 3.140 -3.985 -9.825 1.00 0.00 H new ATOM 0 HA LYS A 12 3.627 -6.785 -10.415 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.715 -6.482 -9.378 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.422 -5.066 -10.368 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.655 -3.853 -8.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.161 -5.249 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.995 -3.619 -9.157 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.882 -3.419 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.573 -5.856 -7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.835 -5.913 -8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.869 -5.447 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.438 -4.120 -8.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.184 -4.065 -7.006 1.00 0.00 H new ATOM 170 N TYR A 13 2.598 -5.922 -7.399 1.00 0.00 N ATOM 171 CA TYR A 13 2.152 -6.467 -6.121 1.00 0.00 C ATOM 172 C TYR A 13 0.722 -7.005 -6.203 1.00 0.00 C ATOM 173 O TYR A 13 0.501 -8.200 -6.012 1.00 0.00 O ATOM 174 CB TYR A 13 2.238 -5.411 -5.005 1.00 0.00 C ATOM 175 CG TYR A 13 3.628 -5.128 -4.466 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.435 -4.128 -5.040 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.070 -5.796 -3.309 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.681 -3.811 -4.473 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.319 -5.485 -2.745 1.00 0.00 C ATOM 180 CZ TYR A 13 6.126 -4.493 -3.328 1.00 0.00 C ATOM 181 OH TYR A 13 7.338 -4.194 -2.776 1.00 0.00 O ATOM 0 H TYR A 13 2.548 -4.905 -7.454 1.00 0.00 H new ATOM 0 HA TYR A 13 2.821 -7.294 -5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.818 -4.478 -5.381 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.607 -5.733 -4.177 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.095 -3.602 -5.920 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.447 -6.551 -2.853 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.297 -3.043 -4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.659 -6.008 -1.863 1.00 0.00 H new ATOM 0 HH TYR A 13 7.488 -4.759 -1.989 1.00 0.00 H new ATOM 191 N PHE A 14 -0.250 -6.116 -6.436 1.00 0.00 N ATOM 192 CA PHE A 14 -1.666 -6.437 -6.304 1.00 0.00 C ATOM 193 C PHE A 14 -2.141 -7.363 -7.422 1.00 0.00 C ATOM 194 O PHE A 14 -2.776 -8.379 -7.147 1.00 0.00 O ATOM 195 CB PHE A 14 -2.504 -5.152 -6.221 1.00 0.00 C ATOM 196 CG PHE A 14 -2.066 -4.113 -5.194 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.228 -4.449 -4.109 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.464 -2.772 -5.364 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.711 -3.444 -3.274 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.958 -1.769 -4.519 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.079 -2.104 -3.476 1.00 0.00 C ATOM 0 H PHE A 14 -0.071 -5.153 -6.722 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.805 -6.984 -5.371 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.502 -4.681 -7.204 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.535 -5.432 -6.004 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.983 -5.484 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.161 -2.514 -6.147 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.030 -3.702 -2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.246 -0.739 -4.672 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.687 -1.332 -2.830 1.00 0.00 H new ATOM 211 N GLN A 15 -1.819 -7.027 -8.675 1.00 0.00 N ATOM 212 CA GLN A 15 -2.119 -7.875 -9.817 1.00 0.00 C ATOM 213 C GLN A 15 -1.071 -8.987 -9.894 1.00 0.00 C ATOM 214 O GLN A 15 -1.415 -10.166 -9.865 1.00 0.00 O ATOM 215 CB GLN A 15 -2.155 -7.041 -11.103 1.00 0.00 C ATOM 216 CG GLN A 15 -3.323 -6.048 -11.111 1.00 0.00 C ATOM 217 CD GLN A 15 -3.316 -5.235 -12.401 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.006 -5.584 -13.356 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.517 -4.161 -12.419 1.00 0.00 N ATOM 0 H GLN A 15 -1.343 -6.158 -8.919 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.103 -8.329 -9.700 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.216 -6.497 -11.209 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.238 -7.705 -11.963 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.267 -6.585 -11.016 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.248 -5.381 -10.252 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.967 -3.921 -11.594 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.458 -3.583 -13.257 1.00 0.00 H new