USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.268 -10.729 -5.691 1.00 0.00 N ATOM 27 CA LEU A 3 -1.569 -9.432 -5.842 1.00 0.00 C ATOM 28 C LEU A 3 -2.494 -8.207 -5.694 1.00 0.00 C ATOM 29 O LEU A 3 -2.118 -7.207 -5.093 1.00 0.00 O ATOM 30 CB LEU A 3 -0.778 -9.342 -7.154 1.00 0.00 C ATOM 31 CG LEU A 3 -1.660 -9.187 -8.397 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.111 -8.062 -9.276 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.740 -10.501 -9.176 1.00 0.00 C ATOM 0 HA LEU A 3 -0.865 -9.403 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.093 -8.496 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.168 -10.239 -7.262 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.672 -8.929 -8.084 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.739 -7.952 -10.160 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.110 -7.128 -8.713 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.093 -8.303 -9.582 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.372 -10.366 -10.054 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.740 -10.799 -9.491 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.166 -11.276 -8.539 1.00 0.00 H new ATOM 45 N ALA A 4 -3.752 -8.361 -6.110 1.00 0.00 N ATOM 46 CA ALA A 4 -4.798 -7.335 -5.906 1.00 0.00 C ATOM 47 C ALA A 4 -4.973 -6.945 -4.423 1.00 0.00 C ATOM 48 O ALA A 4 -5.205 -5.783 -4.110 1.00 0.00 O ATOM 49 CB ALA A 4 -6.119 -7.832 -6.497 1.00 0.00 C ATOM 0 H ALA A 4 -4.082 -9.194 -6.597 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.479 -6.430 -6.422 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.891 -7.077 -6.348 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.994 -8.017 -7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.415 -8.757 -6.001 1.00 0.00 H new ATOM 55 N SER A 5 -4.626 -7.887 -3.543 1.00 0.00 N ATOM 56 CA SER A 5 -4.616 -7.712 -2.077 1.00 0.00 C ATOM 57 C SER A 5 -3.234 -7.289 -1.539 1.00 0.00 C ATOM 58 O SER A 5 -3.148 -6.557 -0.556 1.00 0.00 O ATOM 59 CB SER A 5 -5.066 -9.011 -1.397 1.00 0.00 C ATOM 60 OG SER A 5 -5.190 -8.799 0.009 1.00 0.00 O ATOM 0 H SER A 5 -4.335 -8.821 -3.832 1.00 0.00 H new ATOM 0 HA SER A 5 -5.311 -6.906 -1.843 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.020 -9.338 -1.811 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.345 -9.804 -1.593 1.00 0.00 H new ATOM 0 HG SER A 5 -5.479 -9.630 0.441 1.00 0.00 H new ATOM 66 N THR A 6 -2.161 -7.622 -2.265 1.00 0.00 N ATOM 67 CA THR A 6 -0.782 -7.174 -1.938 1.00 0.00 C ATOM 68 C THR A 6 -0.667 -5.637 -1.931 1.00 0.00 C ATOM 69 O THR A 6 0.046 -5.049 -1.115 1.00 0.00 O ATOM 70 CB THR A 6 0.283 -7.860 -2.830 1.00 0.00 C ATOM 71 OG1 THR A 6 1.455 -8.042 -2.041 1.00 0.00 O ATOM 72 CG2 THR A 6 0.705 -7.131 -4.115 1.00 0.00 C ATOM 0 H THR A 6 -2.213 -8.209 -3.098 1.00 0.00 H new ATOM 0 HA THR A 6 -0.569 -7.500 -0.920 1.00 0.00 H new ATOM 0 HB THR A 6 -0.194 -8.779 -3.171 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.148 -8.477 -2.580 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.454 -7.723 -4.640 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.165 -6.993 -4.758 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.125 -6.158 -3.860 1.00 0.00 H new ATOM 80 N LEU A 7 -1.514 -5.005 -2.751 1.00 0.00 N ATOM 81 CA LEU A 7 -1.633 -3.538 -2.817 1.00 0.00 C ATOM 82 C LEU A 7 -2.638 -2.972 -1.796 1.00 0.00 C ATOM 83 O LEU A 7 -2.768 -1.761 -1.683 1.00 0.00 O ATOM 84 CB LEU A 7 -1.938 -3.117 -4.268 1.00 0.00 C ATOM 85 CG LEU A 7 -3.414 -2.910 -4.640 1.00 0.00 C ATOM 86 CD1 LEU A 7 -3.763 -1.417 -4.642 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.721 -3.528 -6.003 1.00 0.00 C ATOM 0 H LEU A 7 -2.139 -5.495 -3.391 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.679 -3.098 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.405 -2.188 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.524 -3.874 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.027 -3.410 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.812 -1.289 -4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.586 -1.001 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.139 -0.898 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.772 -3.369 -6.246 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.098 -3.059 -6.764 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.513 -4.598 -5.973 1.00 0.00 H new ATOM 99 N THR A 8 -3.249 -3.830 -0.984 1.00 0.00 N ATOM 100 CA THR A 8 -4.225 -3.448 0.061 1.00 0.00 C ATOM 101 C THR A 8 -3.558 -3.429 1.455 1.00 0.00 C ATOM 102 O THR A 8 -4.081 -2.859 2.409 1.00 0.00 O ATOM 103 CB THR A 8 -5.422 -4.419 -0.015 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.897 -4.447 -1.367 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.586 -4.048 0.911 1.00 0.00 C ATOM 0 H THR A 8 -3.083 -4.836 -1.026 1.00 0.00 H new ATOM 0 HA THR A 8 -4.590 -2.435 -0.109 1.00 0.00 H new ATOM 0 HB THR A 8 -5.062 -5.393 0.317 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.658 -5.061 -1.434 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.387 -4.778 0.799 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.241 -4.043 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.958 -3.058 0.648 1.00 0.00 H new ATOM 113 N ARG A 9 -2.350 -3.991 1.522 1.00 0.00 N ATOM 114 CA ARG A 9 -1.508 -4.049 2.733 1.00 0.00 C ATOM 115 C ARG A 9 -0.338 -3.055 2.684 1.00 0.00 C ATOM 116 O ARG A 9 -0.245 -2.164 3.526 1.00 0.00 O ATOM 117 CB ARG A 9 -0.981 -5.476 2.899 1.00 0.00 C ATOM 118 CG ARG A 9 -2.116 -6.409 3.320 1.00 0.00 C ATOM 119 CD ARG A 9 -2.291 -6.403 4.839 1.00 0.00 C ATOM 120 NE ARG A 9 -1.524 -7.530 5.403 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.937 -8.800 5.458 1.00 0.00 C ATOM 122 NH1 ARG A 9 -3.135 -9.165 5.014 1.00 0.00 N ATOM 123 NH2 ARG A 9 -1.150 -9.736 5.964 1.00 0.00 N ATOM 0 H ARG A 9 -1.911 -4.434 0.714 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.123 -3.766 3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.544 -5.822 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.188 -5.495 3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.045 -6.098 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.905 -7.422 2.978 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.940 -5.459 5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.346 -6.495 5.099 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.600 -7.322 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.766 -8.468 4.618 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.423 -10.142 5.069 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.224 -9.489 6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.469 -10.704 6.004 1.00 0.00 H new ATOM 137 N TRP A 10 0.458 -3.127 1.617 1.00 0.00 N ATOM 138 CA TRP A 10 1.540 -2.151 1.384 1.00 0.00 C ATOM 139 C TRP A 10 1.017 -0.704 1.265 1.00 0.00 C ATOM 140 O TRP A 10 1.604 0.191 1.869 1.00 0.00 O ATOM 141 CB TRP A 10 2.412 -2.631 0.209 1.00 0.00 C ATOM 142 CG TRP A 10 2.759 -1.559 -0.815 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.129 -1.407 -1.989 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.686 -0.532 -0.699 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.627 -0.329 -2.612 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.573 0.225 -1.854 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.584 -0.168 0.294 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.369 1.344 -2.030 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.358 0.978 0.138 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.257 1.731 -1.032 1.00 0.00 C ATOM 0 H TRP A 10 0.380 -3.846 0.898 1.00 0.00 H new ATOM 0 HA TRP A 10 2.189 -2.106 2.259 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.338 -3.044 0.609 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.894 -3.444 -0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.348 -2.048 -2.370 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.328 0.014 -3.525 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.682 -0.771 1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.300 1.917 -2.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.036 1.284 0.921 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.867 2.613 -1.163 1.00 0.00 H new ATOM 161 N ALA A 11 -0.210 -0.564 0.754 1.00 0.00 N ATOM 162 CA ALA A 11 -0.918 0.738 0.683 1.00 0.00 C ATOM 163 C ALA A 11 -1.401 1.284 2.042 1.00 0.00 C ATOM 164 O ALA A 11 -1.926 2.392 2.125 1.00 0.00 O ATOM 165 CB ALA A 11 -2.109 0.669 -0.268 1.00 0.00 C ATOM 0 H ALA A 11 -0.748 -1.343 0.376 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.165 1.432 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.607 1.638 -0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.762 0.408 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.810 -0.089 0.082 1.00 0.00 H new ATOM 171 N HIS A 12 -1.117 0.533 3.101 1.00 0.00 N ATOM 172 CA HIS A 12 -1.370 0.937 4.497 1.00 0.00 C ATOM 173 C HIS A 12 -0.065 1.229 5.267 1.00 0.00 C ATOM 174 O HIS A 12 -0.079 1.425 6.480 1.00 0.00 O ATOM 175 CB HIS A 12 -2.173 -0.181 5.173 1.00 0.00 C ATOM 176 CG HIS A 12 -3.666 0.121 5.267 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.346 0.161 6.422 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.526 0.380 4.284 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.609 0.452 6.142 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.725 0.590 4.824 1.00 0.00 N ATOM 0 H HIS A 12 -0.696 -0.393 3.021 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.935 1.869 4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.031 -1.108 4.617 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.779 -0.347 6.176 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.292 0.414 3.230 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.407 0.559 6.861 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.581 0.816 4.317 1.00 0.00 H new ATOM 189 N TYR A 13 1.021 1.388 4.509 1.00 0.00 N ATOM 190 CA TYR A 13 2.366 1.724 5.020 1.00 0.00 C ATOM 191 C TYR A 13 2.834 3.109 4.556 1.00 0.00 C ATOM 192 O TYR A 13 2.832 4.084 5.311 1.00 0.00 O ATOM 193 CB TYR A 13 3.367 0.658 4.559 1.00 0.00 C ATOM 194 CG TYR A 13 3.655 -0.349 5.660 1.00 0.00 C ATOM 195 CD1 TYR A 13 4.295 0.076 6.819 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.395 -1.698 5.451 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.681 -0.848 7.775 1.00 0.00 C ATOM 198 CE2 TYR A 13 3.783 -2.623 6.410 1.00 0.00 C ATOM 199 CZ TYR A 13 4.412 -2.194 7.570 1.00 0.00 C ATOM 200 OH TYR A 13 4.727 -3.096 8.536 1.00 0.00 O ATOM 0 H TYR A 13 0.997 1.286 3.494 1.00 0.00 H new ATOM 0 HA TYR A 13 2.311 1.747 6.108 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.972 0.140 3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.296 1.138 4.252 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.491 1.127 6.973 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.896 -2.024 4.550 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.187 -0.524 8.672 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.596 -3.675 6.254 1.00 0.00 H new ATOM 0 HH TYR A 13 4.474 -3.995 8.239 1.00 0.00 H new