USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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+ -114:sc= 0.172 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.0158 X(o=-0.016,f=-0.2) 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 -6.933 -2.473 -5.093 1.00 0.00 N ATOM 2 CA CYS A 1 -7.023 -1.804 -3.781 1.00 0.00 C ATOM 3 C CYS A 1 -7.310 -0.311 -3.935 1.00 0.00 C ATOM 4 O CYS A 1 -6.925 0.292 -4.936 1.00 0.00 O ATOM 5 CB CYS A 1 -5.746 -2.040 -2.968 1.00 0.00 C ATOM 6 SG CYS A 1 -5.761 -1.376 -1.282 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.721 -3.144 -5.195 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.984 -1.761 -5.850 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.030 -2.985 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.860 -2.242 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.563 -3.113 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.907 -1.599 -3.506 1.00 0.00 H new ATOM 13 N ARG A 2 -7.986 0.278 -2.940 1.00 0.00 N ATOM 14 CA ARG A 2 -8.284 1.702 -2.891 1.00 0.00 C ATOM 15 C ARG A 2 -6.983 2.501 -2.973 1.00 0.00 C ATOM 16 O ARG A 2 -6.085 2.309 -2.154 1.00 0.00 O ATOM 17 CB ARG A 2 -9.047 2.038 -1.601 1.00 0.00 C ATOM 18 CG ARG A 2 -10.414 1.344 -1.552 1.00 0.00 C ATOM 19 CD ARG A 2 -11.167 1.736 -0.277 1.00 0.00 C ATOM 20 NE ARG A 2 -12.468 1.059 -0.193 1.00 0.00 N ATOM 21 CZ ARG A 2 -13.581 1.425 -0.853 1.00 0.00 C ATOM 22 NH1 ARG A 2 -13.581 2.482 -1.677 1.00 0.00 N ATOM 23 NH2 ARG A 2 -14.708 0.721 -0.684 1.00 0.00 N ATOM 0 H ARG A 2 -8.344 -0.237 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.914 1.969 -3.739 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.454 1.735 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.184 3.117 -1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.001 1.620 -2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.281 0.263 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.565 1.481 0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.315 2.816 -0.258 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.532 0.244 0.417 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.727 3.024 -1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -14.435 2.745 -2.169 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.717 -0.085 -0.059 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -15.557 0.991 -1.180 1.00 0.00 H new ATOM 37 N ALA A 3 -6.874 3.370 -3.985 1.00 0.00 N ATOM 38 CA ALA A 3 -5.654 4.108 -4.267 1.00 0.00 C ATOM 39 C ALA A 3 -5.368 5.156 -3.189 1.00 0.00 C ATOM 40 O ALA A 3 -6.263 5.567 -2.451 1.00 0.00 O ATOM 41 CB ALA A 3 -5.747 4.750 -5.650 1.00 0.00 C ATOM 0 H ALA A 3 -7.637 3.576 -4.629 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.818 3.408 -4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.830 5.302 -5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.881 3.974 -6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.596 5.433 -5.678 1.00 0.00 H new ATOM 47 N GLY A 4 -4.102 5.576 -3.102 1.00 0.00 N ATOM 48 CA GLY A 4 -3.608 6.469 -2.070 1.00 0.00 C ATOM 49 C GLY A 4 -2.090 6.325 -1.948 1.00 0.00 C ATOM 50 O GLY A 4 -1.477 5.595 -2.729 1.00 0.00 O ATOM 0 H GLY A 4 -3.382 5.293 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.867 7.500 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.083 6.237 -1.117 1.00 0.00 H new ATOM 54 N PRO A 5 -1.470 6.990 -0.961 1.00 0.00 N ATOM 55 CA PRO A 5 -0.035 6.919 -0.723 1.00 0.00 C ATOM 56 C PRO A 5 0.418 5.537 -0.231 1.00 0.00 C ATOM 57 O PRO A 5 1.619 5.278 -0.207 1.00 0.00 O ATOM 58 CB PRO A 5 0.255 8.015 0.307 1.00 0.00 C ATOM 59 CG PRO A 5 -1.056 8.127 1.082 1.00 0.00 C ATOM 60 CD PRO A 5 -2.113 7.860 0.010 1.00 0.00 C ATOM 0 HA PRO A 5 0.523 7.070 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.085 7.744 0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.520 8.957 -0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.110 7.399 1.892 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.177 9.113 1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.995 7.385 0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.445 8.789 -0.454 1.00 0.00 H new ATOM 68 N LEU A 6 -0.524 4.657 0.143 1.00 0.00 N ATOM 69 CA LEU A 6 -0.262 3.285 0.560 1.00 0.00 C ATOM 70 C LEU A 6 -0.752 2.275 -0.488 1.00 0.00 C ATOM 71 O LEU A 6 -0.867 1.092 -0.174 1.00 0.00 O ATOM 72 CB LEU A 6 -0.943 3.026 1.916 1.00 0.00 C ATOM 73 CG LEU A 6 -0.591 4.046 3.014 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.393 3.717 4.278 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.904 4.042 3.352 1.00 0.00 C ATOM 0 H LEU A 6 -1.516 4.895 0.162 1.00 0.00 H new ATOM 0 HA LEU A 6 0.815 3.153 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.023 3.026 1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.668 2.030 2.262 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.843 5.038 2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.149 4.435 5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.459 3.770 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.142 2.712 4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.103 4.778 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.195 3.052 3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.479 4.293 2.461 1.00 0.00 H new ATOM 87 N GLN A 7 -1.039 2.709 -1.726 1.00 0.00 N ATOM 88 CA GLN A 7 -1.505 1.821 -2.788 1.00 0.00 C ATOM 89 C GLN A 7 -0.454 0.756 -3.098 1.00 0.00 C ATOM 90 O GLN A 7 -0.764 -0.432 -3.131 1.00 0.00 O ATOM 91 CB GLN A 7 -1.838 2.637 -4.042 1.00 0.00 C ATOM 92 CG GLN A 7 -2.361 1.733 -5.169 1.00 0.00 C ATOM 93 CD GLN A 7 -2.914 2.530 -6.347 1.00 0.00 C ATOM 94 OE1 GLN A 7 -4.012 2.253 -6.822 1.00 0.00 O ATOM 95 NE2 GLN A 7 -2.160 3.519 -6.830 1.00 0.00 N ATOM 0 H GLN A 7 -0.953 3.684 -2.012 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.409 1.313 -2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.587 3.392 -3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.948 3.168 -4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.554 1.088 -5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.142 1.082 -4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.253 3.721 -6.410 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.491 4.074 -7.620 1.00 0.00 H new ATOM 104 N TRP A 8 0.788 1.196 -3.327 1.00 0.00 N ATOM 105 CA TRP A 8 1.927 0.338 -3.613 1.00 0.00 C ATOM 106 C TRP A 8 2.106 -0.732 -2.532 1.00 0.00 C ATOM 107 O TRP A 8 2.323 -1.894 -2.861 1.00 0.00 O ATOM 108 CB TRP A 8 3.186 1.194 -3.792 1.00 0.00 C ATOM 109 CG TRP A 8 3.634 1.964 -2.587 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.078 3.108 -2.129 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.717 1.653 -1.661 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.725 3.521 -0.985 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.755 2.664 -0.656 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.665 0.611 -1.562 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.689 2.647 0.390 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.615 0.592 -0.523 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.628 1.605 0.452 1.00 0.00 C ATOM 0 H TRP A 8 1.028 2.187 -3.317 1.00 0.00 H new ATOM 0 HA TRP A 8 1.743 -0.196 -4.545 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.002 0.543 -4.107 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.009 1.899 -4.604 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.249 3.622 -2.592 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.475 4.353 -0.450 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.661 -0.183 -2.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.686 3.426 1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.340 -0.207 -0.475 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.359 1.582 1.247 1.00 0.00 H new ATOM 128 N LEU A 9 1.980 -0.357 -1.253 1.00 0.00 N ATOM 129 CA LEU A 9 2.029 -1.299 -0.142 1.00 0.00 C ATOM 130 C LEU A 9 0.864 -2.285 -0.212 1.00 0.00 C ATOM 131 O LEU A 9 1.073 -3.493 -0.112 1.00 0.00 O ATOM 132 CB LEU A 9 2.007 -0.540 1.193 1.00 0.00 C ATOM 133 CG LEU A 9 3.389 0.007 1.572 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.241 1.212 2.504 1.00 0.00 C ATOM 135 CD2 LEU A 9 4.232 -1.069 2.265 1.00 0.00 C ATOM 0 H LEU A 9 1.841 0.612 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 9 2.957 -1.866 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.297 0.285 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.653 -1.205 1.981 1.00 0.00 H new ATOM 0 HG LEU A 9 3.893 0.313 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.228 1.592 2.767 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.673 1.994 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.716 0.909 3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.207 -0.657 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.726 -1.400 3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.363 -1.917 1.593 1.00 0.00 H new ATOM 147 N CYS A 10 -0.358 -1.765 -0.379 1.00 0.00 N ATOM 148 CA CYS A 10 -1.577 -2.559 -0.407 1.00 0.00 C ATOM 149 C CYS A 10 -1.511 -3.653 -1.472 1.00 0.00 C ATOM 150 O CYS A 10 -1.872 -4.796 -1.206 1.00 0.00 O ATOM 151 CB CYS A 10 -2.796 -1.659 -0.621 1.00 0.00 C ATOM 152 SG CYS A 10 -4.360 -2.518 -0.319 1.00 0.00 S ATOM 0 H CYS A 10 -0.522 -0.766 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.677 -3.053 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.726 -0.796 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.787 -1.278 -1.642 1.00 0.00 H new ATOM 157 N GLU A 11 -1.037 -3.301 -2.671 1.00 0.00 N ATOM 158 CA GLU A 11 -0.911 -4.218 -3.791 1.00 0.00 C ATOM 159 C GLU A 11 0.291 -5.149 -3.606 1.00 0.00 C ATOM 160 O GLU A 11 0.134 -6.368 -3.604 1.00 0.00 O ATOM 161 CB GLU A 11 -0.779 -3.412 -5.094 1.00 0.00 C ATOM 162 CG GLU A 11 -2.043 -2.608 -5.431 1.00 0.00 C ATOM 163 CD GLU A 11 -3.203 -3.513 -5.836 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.263 -3.857 -7.036 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.009 -3.848 -4.941 1.00 0.00 O ATOM 0 H GLU A 11 -0.727 -2.354 -2.887 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.804 -4.841 -3.841 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.067 -2.730 -5.009 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.558 -4.093 -5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.334 -2.010 -4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.825 -1.912 -6.242 1.00 0.00 H new ATOM 172 N LYS A 12 1.492 -4.573 -3.479 1.00 0.00 N ATOM 173 CA LYS A 12 2.749 -5.305 -3.523 1.00 0.00 C ATOM 174 C LYS A 12 2.987 -6.158 -2.274 1.00 0.00 C ATOM 175 O LYS A 12 3.234 -7.357 -2.391 1.00 0.00 O ATOM 176 CB LYS A 12 3.905 -4.324 -3.747 1.00 0.00 C ATOM 177 CG LYS A 12 5.113 -5.038 -4.364 1.00 0.00 C ATOM 178 CD LYS A 12 6.404 -4.237 -4.181 1.00 0.00 C ATOM 179 CE LYS A 12 6.305 -2.805 -4.718 1.00 0.00 C ATOM 180 NZ LYS A 12 7.583 -2.091 -4.568 1.00 0.00 N ATOM 0 H LYS A 12 1.612 -3.570 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 12 2.694 -6.004 -4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.580 -3.516 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.191 -3.869 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.227 -6.020 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.934 -5.201 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.657 -4.204 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.219 -4.753 -4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.019 -2.827 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.520 -2.267 -4.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.486 -1.125 -4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.842 -2.051 -3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.325 -2.593 -5.097 1.00 0.00 H new ATOM 194 N TYR A 13 2.937 -5.541 -1.088 1.00 0.00 N ATOM 195 CA TYR A 13 3.358 -6.171 0.158 1.00 0.00 C ATOM 196 C TYR A 13 2.202 -6.916 0.816 1.00 0.00 C ATOM 197 O TYR A 13 2.387 -8.044 1.270 1.00 0.00 O ATOM 198 CB TYR A 13 3.919 -5.116 1.123 1.00 0.00 C ATOM 199 CG TYR A 13 5.305 -4.610 0.769 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.470 -3.626 -0.221 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.432 -5.105 1.452 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.752 -3.152 -0.542 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.715 -4.627 1.136 1.00 0.00 C ATOM 204 CZ TYR A 13 7.876 -3.652 0.136 1.00 0.00 C ATOM 205 OH TYR A 13 9.120 -3.188 -0.179 1.00 0.00 O ATOM 0 H TYR A 13 2.601 -4.585 -0.970 1.00 0.00 H new ATOM 0 HA TYR A 13 4.139 -6.893 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.234 -4.269 1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.946 -5.539 2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.607 -3.233 -0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.310 -5.854 2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.874 -2.403 -1.310 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.578 -5.009 1.662 1.00 0.00 H new ATOM 0 HH TYR A 13 9.788 -3.635 0.382 1.00 0.00 H new ATOM 215 N PHE A 14 1.020 -6.293 0.884 1.00 0.00 N ATOM 216 CA PHE A 14 -0.083 -6.817 1.678 1.00 0.00 C ATOM 217 C PHE A 14 -0.922 -7.776 0.830 1.00 0.00 C ATOM 218 O PHE A 14 -1.275 -8.856 1.298 1.00 0.00 O ATOM 219 CB PHE A 14 -0.924 -5.663 2.244 1.00 0.00 C ATOM 220 CG PHE A 14 -0.185 -4.568 3.007 1.00 0.00 C ATOM 221 CD1 PHE A 14 1.117 -4.762 3.518 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.834 -3.339 3.233 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.788 -3.711 4.167 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.171 -2.297 3.904 1.00 0.00 C ATOM 225 CZ PHE A 14 1.142 -2.481 4.368 1.00 0.00 C ATOM 0 H PHE A 14 0.808 -5.423 0.395 1.00 0.00 H new ATOM 0 HA PHE A 14 0.310 -7.379 2.525 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.457 -5.196 1.416 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.676 -6.088 2.908 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.599 -5.722 3.410 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.848 -3.196 2.889 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.802 -3.850 4.512 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.672 -1.353 4.063 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.653 -1.678 4.878 1.00 0.00 H new ATOM 235 N GLY A 15 -1.205 -7.402 -0.424 1.00 0.00 N ATOM 236 CA GLY A 15 -1.857 -8.267 -1.393 1.00 0.00 C ATOM 237 C GLY A 15 -0.906 -9.381 -1.827 1.00 0.00 C ATOM 238 O GLY A 15 -1.186 -10.559 -1.618 1.00 0.00 O ATOM 0 H GLY A 15 -0.981 -6.477 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.759 -8.697 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.167 -7.685 -2.261 1.00 0.00 H new HETATM 242 N NH2 A 16 0.226 -9.012 -2.431 1.00 0.00 N TER 245 NH2 A 16