USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 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 1 VAL N :NH3+ -155:sc= 0.864 (180deg=0.163) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 41:sc= -0.619 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.423 -0.117 0.252 1.00 74.44 N ATOM 2 CA VAL A 1 2.199 -0.293 -0.970 1.00 53.51 C ATOM 3 C VAL A 1 3.172 0.863 -1.174 1.00 13.34 C ATOM 4 O VAL A 1 4.347 0.653 -1.471 1.00 42.52 O ATOM 5 CB VAL A 1 1.285 -0.403 -2.205 1.00 34.02 C ATOM 6 CG1 VAL A 1 2.113 -0.555 -3.471 1.00 43.32 C ATOM 7 CG2 VAL A 1 0.317 -1.566 -2.048 1.00 60.44 C ATOM 0 H1 VAL A 1 1.102 -1.045 0.596 1.00 74.44 H new ATOM 0 H2 VAL A 1 2.015 0.336 0.977 1.00 74.44 H new ATOM 0 H3 VAL A 1 0.597 0.484 0.055 1.00 74.44 H new ATOM 0 HA VAL A 1 2.759 -1.221 -0.858 1.00 53.51 H new ATOM 0 HB VAL A 1 0.704 0.515 -2.289 1.00 34.02 H new ATOM 0 HG11 VAL A 1 1.450 -0.631 -4.333 1.00 43.32 H new ATOM 0 HG12 VAL A 1 2.762 0.313 -3.588 1.00 43.32 H new ATOM 0 HG13 VAL A 1 2.722 -1.456 -3.401 1.00 43.32 H new ATOM 0 HG21 VAL A 1 -0.321 -1.630 -2.929 1.00 60.44 H new ATOM 0 HG22 VAL A 1 0.878 -2.494 -1.939 1.00 60.44 H new ATOM 0 HG23 VAL A 1 -0.300 -1.409 -1.163 1.00 60.44 H new ATOM 17 N ALA A 2 2.674 2.085 -1.010 1.00 74.44 N ATOM 18 CA ALA A 2 3.499 3.275 -1.174 1.00 24.44 C ATOM 19 C ALA A 2 3.533 4.099 0.109 1.00 45.23 C ATOM 20 O ALA A 2 4.051 3.651 1.132 1.00 13.42 O ATOM 21 CB ALA A 2 2.987 4.118 -2.332 1.00 63.41 C ATOM 0 H ALA A 2 1.703 2.276 -0.764 1.00 74.44 H new ATOM 0 HA ALA A 2 4.517 2.954 -1.396 1.00 24.44 H new ATOM 0 HB1 ALA A 2 3.613 5.003 -2.442 1.00 63.41 H new ATOM 0 HB2 ALA A 2 3.021 3.533 -3.251 1.00 63.41 H new ATOM 0 HB3 ALA A 2 1.959 4.423 -2.134 1.00 63.41 H new ATOM 27 N ARG A 3 2.980 5.306 0.046 1.00 60.24 N ATOM 28 CA ARG A 3 2.949 6.194 1.202 1.00 62.43 C ATOM 29 C ARG A 3 1.516 6.584 1.549 1.00 13.02 C ATOM 30 O ARG A 3 1.189 6.815 2.713 1.00 71.43 O ATOM 31 CB ARG A 3 3.779 7.449 0.929 1.00 4.34 C ATOM 32 CG ARG A 3 5.269 7.177 0.795 1.00 12.40 C ATOM 33 CD ARG A 3 5.886 8.000 -0.325 1.00 63.43 C ATOM 34 NE ARG A 3 7.175 7.461 -0.753 1.00 53.32 N ATOM 35 CZ ARG A 3 8.311 7.667 -0.097 1.00 45.25 C ATOM 36 NH1 ARG A 3 8.319 8.395 1.011 1.00 40.35 N ATOM 37 NH2 ARG A 3 9.444 7.144 -0.550 1.00 32.23 N ATOM 0 H ARG A 3 2.547 5.691 -0.793 1.00 60.24 H new ATOM 0 HA ARG A 3 3.377 5.661 2.051 1.00 62.43 H new ATOM 0 HB2 ARG A 3 3.420 7.919 0.013 1.00 4.34 H new ATOM 0 HB3 ARG A 3 3.620 8.163 1.737 1.00 4.34 H new ATOM 0 HG2 ARG A 3 5.768 7.408 1.736 1.00 12.40 H new ATOM 0 HG3 ARG A 3 5.431 6.117 0.601 1.00 12.40 H new ATOM 0 HD2 ARG A 3 5.204 8.026 -1.175 1.00 63.43 H new ATOM 0 HD3 ARG A 3 6.016 9.029 0.010 1.00 63.43 H new ATOM 0 HE ARG A 3 7.204 6.896 -1.602 1.00 53.32 H new ATOM 0 HH11 ARG A 3 7.451 8.799 1.362 1.00 40.35 H new ATOM 0 HH12 ARG A 3 9.193 8.551 1.512 1.00 40.35 H new ATOM 0 HH21 ARG A 3 9.442 6.584 -1.402 1.00 32.23 H new ATOM 0 HH22 ARG A 3 10.316 7.303 -0.046 1.00 32.23 H new ATOM 51 N GLY A 4 0.664 6.657 0.531 1.00 71.42 N ATOM 52 CA GLY A 4 -0.724 7.020 0.749 1.00 11.10 C ATOM 53 C GLY A 4 -1.501 5.936 1.469 1.00 71.55 C ATOM 54 O GLY A 4 -2.655 6.137 1.848 1.00 43.22 O ATOM 0 H GLY A 4 0.910 6.471 -0.441 1.00 71.42 H new ATOM 0 HA2 GLY A 4 -0.768 7.941 1.330 1.00 11.10 H new ATOM 0 HA3 GLY A 4 -1.198 7.225 -0.211 1.00 11.10 H new ATOM 58 N TRP A 5 -0.869 4.783 1.655 1.00 33.54 N ATOM 59 CA TRP A 5 -1.510 3.661 2.333 1.00 51.11 C ATOM 60 C TRP A 5 -1.542 3.882 3.841 1.00 0.41 C ATOM 61 O TRP A 5 -1.414 2.938 4.620 1.00 22.14 O ATOM 62 CB TRP A 5 -0.777 2.358 2.012 1.00 64.14 C ATOM 63 CG TRP A 5 -1.219 1.729 0.725 1.00 20.11 C ATOM 64 CD1 TRP A 5 -1.880 0.543 0.577 1.00 24.24 C ATOM 65 CD2 TRP A 5 -1.031 2.252 -0.594 1.00 45.50 C ATOM 66 NE1 TRP A 5 -2.113 0.297 -0.754 1.00 52.53 N ATOM 67 CE2 TRP A 5 -1.603 1.332 -1.493 1.00 61.34 C ATOM 68 CE3 TRP A 5 -0.436 3.410 -1.103 1.00 11.20 C ATOM 69 CZ2 TRP A 5 -1.596 1.534 -2.871 1.00 3.31 C ATOM 70 CZ3 TRP A 5 -0.429 3.610 -2.470 1.00 75.33 C ATOM 71 CH2 TRP A 5 -1.007 2.676 -3.342 1.00 3.34 C ATOM 0 H TRP A 5 0.086 4.600 1.346 1.00 33.54 H new ATOM 0 HA TRP A 5 -2.536 3.590 1.973 1.00 51.11 H new ATOM 0 HB2 TRP A 5 0.294 2.555 1.963 1.00 64.14 H new ATOM 0 HB3 TRP A 5 -0.934 1.651 2.826 1.00 64.14 H new ATOM 0 HD1 TRP A 5 -2.176 -0.106 1.388 1.00 24.24 H new ATOM 0 HE1 TRP A 5 -2.588 -0.523 -1.131 1.00 52.53 H new ATOM 0 HE3 TRP A 5 0.010 4.136 -0.439 1.00 11.20 H new ATOM 0 HZ2 TRP A 5 -2.040 0.815 -3.544 1.00 3.31 H new ATOM 0 HZ3 TRP A 5 0.029 4.501 -2.874 1.00 75.33 H new ATOM 0 HH2 TRP A 5 -0.987 2.862 -4.406 1.00 3.34 H new ATOM 82 N LYS A 6 -1.714 5.136 4.247 1.00 22.23 N ATOM 83 CA LYS A 6 -1.764 5.482 5.663 1.00 72.32 C ATOM 84 C LYS A 6 -3.064 6.206 6.000 1.00 23.21 C ATOM 85 O LYS A 6 -4.012 5.599 6.499 1.00 4.34 O ATOM 86 CB LYS A 6 -0.567 6.359 6.038 1.00 73.44 C ATOM 87 CG LYS A 6 0.635 5.570 6.526 1.00 22.24 C ATOM 88 CD LYS A 6 1.399 4.945 5.371 1.00 4.22 C ATOM 89 CE LYS A 6 2.760 5.599 5.184 1.00 12.42 C ATOM 90 NZ LYS A 6 3.772 5.054 6.131 1.00 42.34 N ATOM 0 H LYS A 6 -1.821 5.930 3.615 1.00 22.23 H new ATOM 0 HA LYS A 6 -1.723 4.558 6.239 1.00 72.32 H new ATOM 0 HB2 LYS A 6 -0.275 6.951 5.171 1.00 73.44 H new ATOM 0 HB3 LYS A 6 -0.870 7.061 6.815 1.00 73.44 H new ATOM 0 HG2 LYS A 6 1.298 6.227 7.089 1.00 22.24 H new ATOM 0 HG3 LYS A 6 0.305 4.788 7.210 1.00 22.24 H new ATOM 0 HD2 LYS A 6 1.529 3.878 5.554 1.00 4.22 H new ATOM 0 HD3 LYS A 6 0.818 5.043 4.454 1.00 4.22 H new ATOM 0 HE2 LYS A 6 3.100 5.444 4.160 1.00 12.42 H new ATOM 0 HE3 LYS A 6 2.669 6.675 5.330 1.00 12.42 H new ATOM 0 HZ1 LYS A 6 4.685 5.525 5.972 1.00 42.34 H new ATOM 0 HZ2 LYS A 6 3.460 5.225 7.108 1.00 42.34 H new ATOM 0 HZ3 LYS A 6 3.878 4.031 5.975 1.00 42.34 H new ATOM 104 N ARG A 7 -3.101 7.505 5.723 1.00 60.02 N ATOM 105 CA ARG A 7 -4.285 8.311 5.997 1.00 64.03 C ATOM 106 C ARG A 7 -5.262 8.257 4.826 1.00 20.12 C ATOM 107 O ARG A 7 -6.261 7.538 4.870 1.00 43.34 O ATOM 108 CB ARG A 7 -3.887 9.761 6.276 1.00 5.40 C ATOM 109 CG ARG A 7 -3.584 10.039 7.739 1.00 22.15 C ATOM 110 CD ARG A 7 -2.134 9.729 8.077 1.00 43.42 C ATOM 111 NE ARG A 7 -1.820 10.030 9.471 1.00 1.01 N ATOM 112 CZ ARG A 7 -0.610 9.886 10.000 1.00 43.05 C ATOM 113 NH1 ARG A 7 0.395 9.449 9.254 1.00 63.55 N ATOM 114 NH2 ARG A 7 -0.403 10.181 11.277 1.00 62.53 N ATOM 0 H ARG A 7 -2.325 8.022 5.309 1.00 60.02 H new ATOM 0 HA ARG A 7 -4.778 7.900 6.878 1.00 64.03 H new ATOM 0 HB2 ARG A 7 -3.010 10.009 5.679 1.00 5.40 H new ATOM 0 HB3 ARG A 7 -4.692 10.419 5.949 1.00 5.40 H new ATOM 0 HG2 ARG A 7 -3.795 11.085 7.963 1.00 22.15 H new ATOM 0 HG3 ARG A 7 -4.242 9.439 8.368 1.00 22.15 H new ATOM 0 HD2 ARG A 7 -1.933 8.676 7.879 1.00 43.42 H new ATOM 0 HD3 ARG A 7 -1.478 10.306 7.425 1.00 43.42 H new ATOM 0 HE ARG A 7 -2.571 10.370 10.072 1.00 1.01 H new ATOM 0 HH11 ARG A 7 0.240 9.223 8.272 1.00 63.55 H new ATOM 0 HH12 ARG A 7 1.323 9.339 9.662 1.00 63.55 H new ATOM 0 HH21 ARG A 7 -1.173 10.519 11.854 1.00 62.53 H new ATOM 0 HH22 ARG A 7 0.527 10.070 11.682 1.00 62.53 H new ATOM 128 N LYS A 8 -4.968 9.022 3.781 1.00 43.24 N ATOM 129 CA LYS A 8 -5.819 9.062 2.597 1.00 3.13 C ATOM 130 C LYS A 8 -5.626 7.811 1.746 1.00 42.20 C ATOM 131 O LYS A 8 -5.322 7.900 0.556 1.00 74.14 O ATOM 132 CB LYS A 8 -5.513 10.310 1.766 1.00 70.12 C ATOM 133 CG LYS A 8 -5.396 11.578 2.593 1.00 1.40 C ATOM 134 CD LYS A 8 -6.750 12.033 3.112 1.00 21.52 C ATOM 135 CE LYS A 8 -7.472 12.905 2.097 1.00 73.43 C ATOM 136 NZ LYS A 8 -8.023 14.141 2.719 1.00 64.42 N ATOM 0 H LYS A 8 -4.146 9.624 3.729 1.00 43.24 H new ATOM 0 HA LYS A 8 -6.857 9.099 2.927 1.00 3.13 H new ATOM 0 HB2 LYS A 8 -4.582 10.154 1.222 1.00 70.12 H new ATOM 0 HB3 LYS A 8 -6.299 10.443 1.022 1.00 70.12 H new ATOM 0 HG2 LYS A 8 -4.723 11.405 3.433 1.00 1.40 H new ATOM 0 HG3 LYS A 8 -4.953 12.369 1.987 1.00 1.40 H new ATOM 0 HD2 LYS A 8 -7.362 11.162 3.346 1.00 21.52 H new ATOM 0 HD3 LYS A 8 -6.617 12.588 4.041 1.00 21.52 H new ATOM 0 HE2 LYS A 8 -6.783 13.177 1.297 1.00 73.43 H new ATOM 0 HE3 LYS A 8 -8.282 12.336 1.641 1.00 73.43 H new ATOM 0 HZ1 LYS A 8 -8.507 14.708 1.994 1.00 64.42 H new ATOM 0 HZ2 LYS A 8 -8.699 13.882 3.465 1.00 64.42 H new ATOM 0 HZ3 LYS A 8 -7.247 14.697 3.132 1.00 64.42 H new ATOM 150 N CYS A 9 -5.805 6.648 2.362 1.00 2.35 N ATOM 151 CA CYS A 9 -5.651 5.379 1.660 1.00 10.14 C ATOM 152 C CYS A 9 -6.270 5.449 0.268 1.00 3.41 C ATOM 153 O CYS A 9 -7.486 5.361 0.097 1.00 22.21 O ATOM 154 CB CYS A 9 -6.296 4.248 2.462 1.00 73.42 C ATOM 155 SG CYS A 9 -5.434 3.848 4.000 1.00 33.12 S ATOM 0 H CYS A 9 -6.057 6.557 3.346 1.00 2.35 H new ATOM 0 HA CYS A 9 -4.585 5.177 1.554 1.00 10.14 H new ATOM 0 HB2 CYS A 9 -7.324 4.524 2.696 1.00 73.42 H new ATOM 0 HB3 CYS A 9 -6.339 3.354 1.839 1.00 73.42 H new ATOM 0 HG CYS A 9 -5.047 4.946 4.579 1.00 33.12 H new ATOM 161 N PRO A 10 -5.415 5.614 -0.752 1.00 44.41 N ATOM 162 CA PRO A 10 -5.855 5.702 -2.148 1.00 24.34 C ATOM 163 C PRO A 10 -6.379 4.370 -2.674 1.00 54.44 C ATOM 164 O PRO A 10 -7.359 4.329 -3.420 1.00 30.31 O ATOM 165 CB PRO A 10 -4.583 6.109 -2.896 1.00 22.13 C ATOM 166 CG PRO A 10 -3.466 5.617 -2.040 1.00 54.45 C ATOM 167 CD PRO A 10 -3.952 5.728 -0.622 1.00 32.33 C ATOM 0 HA PRO A 10 -6.681 6.402 -2.272 1.00 24.34 H new ATOM 0 HB2 PRO A 10 -4.547 5.661 -3.889 1.00 22.13 H new ATOM 0 HB3 PRO A 10 -4.532 7.189 -3.031 1.00 22.13 H new ATOM 0 HG2 PRO A 10 -3.211 4.586 -2.286 1.00 54.45 H new ATOM 0 HG3 PRO A 10 -2.566 6.213 -2.192 1.00 54.45 H new ATOM 0 HD2 PRO A 10 -3.542 4.937 0.006 1.00 32.33 H new ATOM 0 HD3 PRO A 10 -3.661 6.677 -0.171 1.00 32.33 H new ATOM 175 N LEU A 11 -5.723 3.284 -2.283 1.00 4.35 N ATOM 176 CA LEU A 11 -6.124 1.950 -2.715 1.00 65.00 C ATOM 177 C LEU A 11 -6.410 1.052 -1.516 1.00 24.22 C ATOM 178 O LEU A 11 -7.315 0.218 -1.553 1.00 65.24 O ATOM 179 CB LEU A 11 -5.032 1.325 -3.586 1.00 0.23 C ATOM 180 CG LEU A 11 -5.138 -0.183 -3.816 1.00 10.22 C ATOM 181 CD1 LEU A 11 -4.529 -0.562 -5.157 1.00 34.32 C ATOM 182 CD2 LEU A 11 -4.460 -0.944 -2.686 1.00 1.43 C ATOM 0 H LEU A 11 -4.910 3.301 -1.667 1.00 4.35 H new ATOM 0 HA LEU A 11 -7.038 2.044 -3.301 1.00 65.00 H new ATOM 0 HB2 LEU A 11 -5.040 1.822 -4.556 1.00 0.23 H new ATOM 0 HB3 LEU A 11 -4.065 1.535 -3.128 1.00 0.23 H new ATOM 0 HG LEU A 11 -6.193 -0.456 -3.829 1.00 10.22 H new ATOM 0 HD11 LEU A 11 -4.613 -1.639 -5.304 1.00 34.32 H new ATOM 0 HD12 LEU A 11 -5.059 -0.044 -5.957 1.00 34.32 H new ATOM 0 HD13 LEU A 11 -3.478 -0.275 -5.173 1.00 34.32 H new ATOM 0 HD21 LEU A 11 -4.545 -2.016 -2.866 1.00 1.43 H new ATOM 0 HD22 LEU A 11 -3.407 -0.666 -2.641 1.00 1.43 H new ATOM 0 HD23 LEU A 11 -4.941 -0.696 -1.740 1.00 1.43 H new ATOM 194 N PHE A 12 -5.634 1.229 -0.452 1.00 4.43 N ATOM 195 CA PHE A 12 -5.804 0.436 0.760 1.00 72.12 C ATOM 196 C PHE A 12 -7.282 0.179 1.038 1.00 14.22 C ATOM 197 O PHE A 12 -7.725 -0.967 1.093 1.00 71.31 O ATOM 198 CB PHE A 12 -5.165 1.146 1.954 1.00 4.45 C ATOM 199 CG PHE A 12 -4.337 0.239 2.819 1.00 61.21 C ATOM 200 CD1 PHE A 12 -4.665 -1.101 2.953 1.00 42.22 C ATOM 201 CD2 PHE A 12 -3.231 0.725 3.497 1.00 62.11 C ATOM 202 CE1 PHE A 12 -3.905 -1.938 3.748 1.00 13.22 C ATOM 203 CE2 PHE A 12 -2.467 -0.108 4.294 1.00 52.45 C ATOM 204 CZ PHE A 12 -2.804 -1.441 4.418 1.00 15.04 C ATOM 0 H PHE A 12 -4.881 1.915 -0.404 1.00 4.43 H new ATOM 0 HA PHE A 12 -5.308 -0.523 0.609 1.00 72.12 H new ATOM 0 HB2 PHE A 12 -4.538 1.959 1.589 1.00 4.45 H new ATOM 0 HB3 PHE A 12 -5.950 1.597 2.561 1.00 4.45 H new ATOM 0 HD1 PHE A 12 -5.524 -1.495 2.430 1.00 42.22 H new ATOM 0 HD2 PHE A 12 -2.962 1.767 3.402 1.00 62.11 H new ATOM 0 HE1 PHE A 12 -4.172 -2.980 3.845 1.00 13.22 H new ATOM 0 HE2 PHE A 12 -1.608 0.284 4.819 1.00 52.45 H new ATOM 0 HZ PHE A 12 -2.208 -2.094 5.038 1.00 15.04 H new ATOM 214 N GLY A 13 -8.041 1.257 1.214 1.00 33.21 N ATOM 215 CA GLY A 13 -9.461 1.128 1.485 1.00 31.15 C ATOM 216 C GLY A 13 -10.316 1.820 0.442 1.00 21.13 C ATOM 217 O GLY A 13 -11.349 2.407 0.765 1.00 41.12 O ATOM 0 H GLY A 13 -7.698 2.217 1.174 1.00 33.21 H new ATOM 0 HA2 GLY A 13 -9.726 0.071 1.524 1.00 31.15 H new ATOM 0 HA3 GLY A 13 -9.680 1.548 2.467 1.00 31.15 H new ATOM 221 N LYS A 14 -9.885 1.753 -0.813 1.00 21.03 N ATOM 222 CA LYS A 14 -10.617 2.378 -1.908 1.00 2.00 C ATOM 223 C LYS A 14 -12.119 2.161 -1.753 1.00 24.14 C ATOM 224 O LYS A 14 -12.916 3.063 -2.007 1.00 64.22 O ATOM 225 CB LYS A 14 -10.146 1.815 -3.251 1.00 24.34 C ATOM 226 CG LYS A 14 -10.161 0.297 -3.313 1.00 11.24 C ATOM 227 CD LYS A 14 -9.508 -0.216 -4.585 1.00 42.41 C ATOM 228 CE LYS A 14 -10.519 -0.357 -5.713 1.00 3.22 C ATOM 229 NZ LYS A 14 -9.874 -0.781 -6.986 1.00 65.11 N ATOM 0 H LYS A 14 -9.032 1.272 -1.097 1.00 21.03 H new ATOM 0 HA LYS A 14 -10.418 3.449 -1.880 1.00 2.00 H new ATOM 0 HB2 LYS A 14 -10.782 2.209 -4.044 1.00 24.34 H new ATOM 0 HB3 LYS A 14 -9.134 2.168 -3.449 1.00 24.34 H new ATOM 0 HG2 LYS A 14 -9.639 -0.109 -2.446 1.00 11.24 H new ATOM 0 HG3 LYS A 14 -11.190 -0.060 -3.262 1.00 11.24 H new ATOM 0 HD2 LYS A 14 -8.715 0.467 -4.889 1.00 42.41 H new ATOM 0 HD3 LYS A 14 -9.040 -1.181 -4.391 1.00 42.41 H new ATOM 0 HE2 LYS A 14 -11.279 -1.086 -5.431 1.00 3.22 H new ATOM 0 HE3 LYS A 14 -11.030 0.594 -5.864 1.00 3.22 H new ATOM 0 HZ1 LYS A 14 -10.596 -0.866 -7.730 1.00 65.11 H new ATOM 0 HZ2 LYS A 14 -9.167 -0.073 -7.269 1.00 65.11 H new ATOM 0 HZ3 LYS A 14 -9.408 -1.701 -6.850 1.00 65.11 H new