USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0.211 X(o=0.21,f=-0.046) 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 1 N CYS A 1 -6.210 -0.950 4.112 1.00 0.00 N ATOM 2 CA CYS A 1 -5.181 -0.212 3.357 1.00 0.00 C ATOM 3 C CYS A 1 -5.585 1.243 3.130 1.00 0.00 C ATOM 4 O CYS A 1 -6.717 1.515 2.731 1.00 0.00 O ATOM 5 CB CYS A 1 -4.905 -0.869 2.001 1.00 0.00 C ATOM 6 SG CYS A 1 -4.071 -2.476 2.053 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.902 -1.934 4.248 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.350 -0.500 5.039 1.00 0.00 H new ATOM 0 H3 CYS A 1 -7.105 -0.937 3.583 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.274 -0.239 3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.854 -0.991 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.299 -0.186 1.405 1.00 0.00 H new ATOM 13 N ARG A 2 -4.638 2.169 3.329 1.00 0.00 N ATOM 14 CA ARG A 2 -4.787 3.569 2.959 1.00 0.00 C ATOM 15 C ARG A 2 -4.493 3.685 1.459 1.00 0.00 C ATOM 16 O ARG A 2 -3.427 4.146 1.052 1.00 0.00 O ATOM 17 CB ARG A 2 -3.862 4.417 3.843 1.00 0.00 C ATOM 18 CG ARG A 2 -4.097 5.922 3.655 1.00 0.00 C ATOM 19 CD ARG A 2 -3.210 6.738 4.601 1.00 0.00 C ATOM 20 NE ARG A 2 -1.786 6.545 4.301 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.778 7.209 4.889 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.016 8.080 5.880 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.479 6.999 4.477 1.00 0.00 N ATOM 0 H ARG A 2 -3.737 1.957 3.758 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.797 3.945 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.021 4.154 4.889 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.824 4.182 3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.886 6.200 2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.145 6.156 3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.461 7.795 4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.409 6.445 5.632 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.544 5.853 3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.972 8.245 6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.241 8.578 6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.665 6.339 3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.251 7.499 4.918 1.00 0.00 H new ATOM 37 N ALA A 3 -5.448 3.206 0.650 1.00 0.00 N ATOM 38 CA ALA A 3 -5.321 3.005 -0.786 1.00 0.00 C ATOM 39 C ALA A 3 -5.238 4.328 -1.555 1.00 0.00 C ATOM 40 O ALA A 3 -6.211 4.776 -2.158 1.00 0.00 O ATOM 41 CB ALA A 3 -6.487 2.137 -1.268 1.00 0.00 C ATOM 0 H ALA A 3 -6.367 2.939 1.002 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.381 2.491 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.403 1.979 -2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.460 1.175 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.429 2.638 -1.047 1.00 0.00 H new ATOM 47 N GLY A 4 -4.043 4.922 -1.557 1.00 0.00 N ATOM 48 CA GLY A 4 -3.692 6.087 -2.349 1.00 0.00 C ATOM 49 C GLY A 4 -2.188 6.305 -2.206 1.00 0.00 C ATOM 50 O GLY A 4 -1.426 5.841 -3.053 1.00 0.00 O ATOM 0 H GLY A 4 -3.269 4.587 -0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.959 5.934 -3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.241 6.964 -2.005 1.00 0.00 H new ATOM 54 N PRO A 5 -1.741 6.951 -1.118 1.00 0.00 N ATOM 55 CA PRO A 5 -0.329 7.082 -0.789 1.00 0.00 C ATOM 56 C PRO A 5 0.295 5.719 -0.469 1.00 0.00 C ATOM 57 O PRO A 5 1.459 5.492 -0.792 1.00 0.00 O ATOM 58 CB PRO A 5 -0.281 8.024 0.418 1.00 0.00 C ATOM 59 CG PRO A 5 -1.626 7.783 1.100 1.00 0.00 C ATOM 60 CD PRO A 5 -2.569 7.539 -0.076 1.00 0.00 C ATOM 0 HA PRO A 5 0.248 7.477 -1.625 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.554 7.790 1.079 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.164 9.064 0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.590 6.926 1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.937 8.642 1.695 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.382 6.870 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.025 8.470 -0.414 1.00 0.00 H new ATOM 68 N LEU A 6 -0.477 4.821 0.160 1.00 0.00 N ATOM 69 CA LEU A 6 -0.043 3.491 0.568 1.00 0.00 C ATOM 70 C LEU A 6 -0.536 2.414 -0.412 1.00 0.00 C ATOM 71 O LEU A 6 -0.472 1.228 -0.091 1.00 0.00 O ATOM 72 CB LEU A 6 -0.573 3.241 1.992 1.00 0.00 C ATOM 73 CG LEU A 6 0.408 2.478 2.887 1.00 0.00 C ATOM 74 CD1 LEU A 6 1.523 3.402 3.393 1.00 0.00 C ATOM 75 CD2 LEU A 6 -0.337 1.882 4.087 1.00 0.00 C ATOM 0 H LEU A 6 -1.449 5.013 0.403 1.00 0.00 H new ATOM 0 HA LEU A 6 1.046 3.435 0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.806 4.199 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.506 2.681 1.930 1.00 0.00 H new ATOM 0 HG LEU A 6 0.856 1.680 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.206 2.835 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.070 3.811 2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.086 4.218 3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.366 1.341 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.800 2.684 4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.108 1.197 3.733 1.00 0.00 H new ATOM 87 N GLN A 7 -1.033 2.813 -1.594 1.00 0.00 N ATOM 88 CA GLN A 7 -1.639 1.906 -2.562 1.00 0.00 C ATOM 89 C GLN A 7 -0.640 0.839 -3.004 1.00 0.00 C ATOM 90 O GLN A 7 -0.914 -0.349 -2.870 1.00 0.00 O ATOM 91 CB GLN A 7 -2.173 2.705 -3.760 1.00 0.00 C ATOM 92 CG GLN A 7 -2.781 1.839 -4.873 1.00 0.00 C ATOM 93 CD GLN A 7 -3.999 1.043 -4.409 1.00 0.00 C ATOM 94 OE1 GLN A 7 -5.133 1.460 -4.629 1.00 0.00 O ATOM 95 NE2 GLN A 7 -3.775 -0.114 -3.781 1.00 0.00 N ATOM 0 H GLN A 7 -1.022 3.786 -1.900 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.477 1.392 -2.091 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.929 3.406 -3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.360 3.297 -4.179 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.068 2.478 -5.708 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.023 1.150 -5.245 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.819 -0.428 -3.616 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.560 -0.684 -3.466 1.00 0.00 H new ATOM 104 N TRP A 8 0.514 1.267 -3.524 1.00 0.00 N ATOM 105 CA TRP A 8 1.605 0.403 -3.959 1.00 0.00 C ATOM 106 C TRP A 8 2.009 -0.602 -2.876 1.00 0.00 C ATOM 107 O TRP A 8 2.305 -1.755 -3.180 1.00 0.00 O ATOM 108 CB TRP A 8 2.805 1.286 -4.327 1.00 0.00 C ATOM 109 CG TRP A 8 3.388 2.059 -3.177 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.909 3.226 -2.691 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.485 1.682 -2.290 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.621 3.598 -1.571 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.609 2.679 -1.278 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.366 0.580 -2.214 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.567 2.597 -0.257 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.346 0.499 -1.207 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.447 1.503 -0.229 1.00 0.00 C ATOM 0 H TRP A 8 0.717 2.258 -3.656 1.00 0.00 H new ATOM 0 HA TRP A 8 1.270 -0.173 -4.821 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.584 0.657 -4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.499 1.989 -5.102 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.089 3.785 -3.118 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.441 4.443 -1.029 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.286 -0.214 -2.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.627 3.366 0.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.025 -0.341 -1.186 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.200 1.433 0.542 1.00 0.00 H new ATOM 128 N LEU A 9 2.028 -0.155 -1.615 1.00 0.00 N ATOM 129 CA LEU A 9 2.390 -0.971 -0.469 1.00 0.00 C ATOM 130 C LEU A 9 1.348 -2.077 -0.303 1.00 0.00 C ATOM 131 O LEU A 9 1.699 -3.243 -0.137 1.00 0.00 O ATOM 132 CB LEU A 9 2.504 -0.071 0.777 1.00 0.00 C ATOM 133 CG LEU A 9 3.783 -0.327 1.588 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.041 0.830 2.558 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.677 -1.616 2.399 1.00 0.00 C ATOM 0 H LEU A 9 1.786 0.804 -1.366 1.00 0.00 H new ATOM 0 HA LEU A 9 3.359 -1.448 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.480 0.974 0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.636 -0.234 1.416 1.00 0.00 H new ATOM 0 HG LEU A 9 4.604 -0.414 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.951 0.633 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.157 1.757 1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.199 0.924 3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.598 -1.769 2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.837 -1.543 3.090 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.520 -2.458 1.725 1.00 0.00 H new ATOM 147 N CYS A 10 0.064 -1.709 -0.398 1.00 0.00 N ATOM 148 CA CYS A 10 -1.042 -2.650 -0.348 1.00 0.00 C ATOM 149 C CYS A 10 -0.945 -3.687 -1.469 1.00 0.00 C ATOM 150 O CYS A 10 -1.092 -4.878 -1.209 1.00 0.00 O ATOM 151 CB CYS A 10 -2.375 -1.901 -0.393 1.00 0.00 C ATOM 152 SG CYS A 10 -3.808 -2.907 0.066 1.00 0.00 S ATOM 0 H CYS A 10 -0.230 -0.739 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.987 -3.194 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.319 -1.042 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.526 -1.512 -1.400 1.00 0.00 H new ATOM 157 N GLU A 11 -0.679 -3.239 -2.705 1.00 0.00 N ATOM 158 CA GLU A 11 -0.523 -4.109 -3.865 1.00 0.00 C ATOM 159 C GLU A 11 0.589 -5.134 -3.637 1.00 0.00 C ATOM 160 O GLU A 11 0.371 -6.333 -3.792 1.00 0.00 O ATOM 161 CB GLU A 11 -0.189 -3.291 -5.124 1.00 0.00 C ATOM 162 CG GLU A 11 -1.327 -2.377 -5.581 1.00 0.00 C ATOM 163 CD GLU A 11 -0.948 -1.623 -6.852 1.00 0.00 C ATOM 164 OE1 GLU A 11 -1.067 -2.238 -7.934 1.00 0.00 O ATOM 165 OE2 GLU A 11 -0.542 -0.449 -6.721 1.00 0.00 O ATOM 0 H GLU A 11 -0.566 -2.249 -2.923 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.471 -4.628 -4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.696 -2.685 -4.929 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.064 -3.974 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.224 -2.970 -5.760 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.567 -1.666 -4.790 1.00 0.00 H new ATOM 172 N LYS A 12 1.789 -4.644 -3.312 1.00 0.00 N ATOM 173 CA LYS A 12 3.002 -5.441 -3.275 1.00 0.00 C ATOM 174 C LYS A 12 3.043 -6.370 -2.061 1.00 0.00 C ATOM 175 O LYS A 12 3.275 -7.567 -2.218 1.00 0.00 O ATOM 176 CB LYS A 12 4.210 -4.497 -3.337 1.00 0.00 C ATOM 177 CG LYS A 12 5.529 -5.260 -3.518 1.00 0.00 C ATOM 178 CD LYS A 12 6.667 -4.330 -3.960 1.00 0.00 C ATOM 179 CE LYS A 12 7.065 -3.339 -2.864 1.00 0.00 C ATOM 180 NZ LYS A 12 8.123 -2.425 -3.326 1.00 0.00 N ATOM 0 H LYS A 12 1.939 -3.666 -3.065 1.00 0.00 H new ATOM 0 HA LYS A 12 3.027 -6.103 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.080 -3.797 -4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.256 -3.907 -2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.800 -5.746 -2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.395 -6.048 -4.259 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.535 -4.928 -4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.360 -3.780 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.192 -2.763 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.411 -3.884 -1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.371 -1.766 -2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.964 -2.975 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.783 -1.888 -4.149 1.00 0.00 H new ATOM 194 N TYR A 13 2.840 -5.824 -0.856 1.00 0.00 N ATOM 195 CA TYR A 13 2.973 -6.569 0.388 1.00 0.00 C ATOM 196 C TYR A 13 1.647 -7.212 0.787 1.00 0.00 C ATOM 197 O TYR A 13 1.582 -8.429 0.960 1.00 0.00 O ATOM 198 CB TYR A 13 3.478 -5.654 1.511 1.00 0.00 C ATOM 199 CG TYR A 13 4.897 -5.147 1.335 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.152 -4.010 0.547 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.953 -5.752 2.044 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.431 -3.431 0.534 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.246 -5.203 1.990 1.00 0.00 C ATOM 204 CZ TYR A 13 7.483 -4.035 1.244 1.00 0.00 C ATOM 205 OH TYR A 13 8.733 -3.490 1.212 1.00 0.00 O ATOM 0 H TYR A 13 2.578 -4.847 -0.723 1.00 0.00 H new ATOM 0 HA TYR A 13 3.702 -7.363 0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.809 -4.797 1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.416 -6.195 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.361 -3.581 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.769 -6.640 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.606 -2.522 -0.022 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.057 -5.678 2.521 1.00 0.00 H new ATOM 0 HH TYR A 13 9.340 -4.032 1.758 1.00 0.00 H new ATOM 215 N PHE A 14 0.594 -6.402 0.955 1.00 0.00 N ATOM 216 CA PHE A 14 -0.659 -6.848 1.553 1.00 0.00 C ATOM 217 C PHE A 14 -1.612 -7.393 0.485 1.00 0.00 C ATOM 218 O PHE A 14 -2.716 -6.880 0.299 1.00 0.00 O ATOM 219 CB PHE A 14 -1.279 -5.706 2.376 1.00 0.00 C ATOM 220 CG PHE A 14 -0.311 -4.944 3.271 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.703 -5.621 3.977 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.395 -3.541 3.359 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.671 -4.896 4.694 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.574 -2.816 4.073 1.00 0.00 C ATOM 225 CZ PHE A 14 1.616 -3.493 4.729 1.00 0.00 C ATOM 0 H PHE A 14 0.592 -5.420 0.678 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.461 -7.674 2.236 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.746 -4.999 1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.073 -6.119 2.998 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.737 -6.700 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.208 -3.020 2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.458 -5.418 5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.518 -1.738 4.118 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.374 -2.935 5.259 1.00 0.00 H new ATOM 235 N GLY A 15 -1.179 -8.454 -0.206 1.00 0.00 N ATOM 236 CA GLY A 15 -1.966 -9.141 -1.218 1.00 0.00 C ATOM 237 C GLY A 15 -1.870 -8.433 -2.567 1.00 0.00 C ATOM 238 O GLY A 15 -1.406 -9.015 -3.545 1.00 0.00 O ATOM 0 H GLY A 15 -0.254 -8.861 -0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.617 -10.169 -1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.008 -9.188 -0.902 1.00 0.00 H new HETATM 242 N NH2 A 16 -2.320 -7.179 -2.629 1.00 0.00 N TER 245 NH2 A 16