USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 137 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 PHE N :NH3+ -139:sc= 0.284 (180deg=0.00816) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc=-0.00129 (180deg=-0.116) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.091 -0.888 -0.084 1.00 60.34 N ATOM 2 CA PHE A 1 1.902 -0.662 -1.275 1.00 52.41 C ATOM 3 C PHE A 1 3.307 -0.202 -0.897 1.00 31.11 C ATOM 4 O PHE A 1 3.580 0.109 0.263 1.00 15.23 O ATOM 5 CB PHE A 1 1.239 0.380 -2.179 1.00 74.30 C ATOM 6 CG PHE A 1 1.176 1.751 -1.569 1.00 31.44 C ATOM 7 CD1 PHE A 1 0.026 2.188 -0.931 1.00 60.31 C ATOM 8 CD2 PHE A 1 2.267 2.602 -1.633 1.00 11.43 C ATOM 9 CE1 PHE A 1 -0.035 3.448 -0.368 1.00 1.51 C ATOM 10 CE2 PHE A 1 2.212 3.864 -1.071 1.00 60.01 C ATOM 11 CZ PHE A 1 1.059 4.288 -0.439 1.00 44.10 C ATOM 0 H1 PHE A 1 0.522 -1.749 -0.210 1.00 60.34 H new ATOM 0 H2 PHE A 1 1.712 -1.001 0.743 1.00 60.34 H new ATOM 0 H3 PHE A 1 0.460 -0.075 0.066 1.00 60.34 H new ATOM 0 HA PHE A 1 1.980 -1.606 -1.815 1.00 52.41 H new ATOM 0 HB2 PHE A 1 1.787 0.435 -3.120 1.00 74.30 H new ATOM 0 HB3 PHE A 1 0.228 0.051 -2.418 1.00 74.30 H new ATOM 0 HD1 PHE A 1 -0.833 1.536 -0.873 1.00 60.31 H new ATOM 0 HD2 PHE A 1 3.170 2.276 -2.127 1.00 11.43 H new ATOM 0 HE1 PHE A 1 -0.937 3.776 0.127 1.00 1.51 H new ATOM 0 HE2 PHE A 1 3.070 4.518 -1.126 1.00 60.01 H new ATOM 0 HZ PHE A 1 1.013 5.274 -0.001 1.00 44.10 H new ATOM 21 N LEU A 2 4.195 -0.163 -1.884 1.00 4.14 N ATOM 22 CA LEU A 2 5.574 0.258 -1.656 1.00 34.11 C ATOM 23 C LEU A 2 5.928 1.457 -2.529 1.00 41.31 C ATOM 24 O LEU A 2 5.298 1.717 -3.555 1.00 5.44 O ATOM 25 CB LEU A 2 6.534 -0.898 -1.942 1.00 43.52 C ATOM 26 CG LEU A 2 6.709 -1.919 -0.818 1.00 61.32 C ATOM 27 CD1 LEU A 2 7.275 -1.253 0.426 1.00 42.41 C ATOM 28 CD2 LEU A 2 5.384 -2.600 -0.505 1.00 44.40 C ATOM 0 H LEU A 2 3.986 -0.417 -2.849 1.00 4.14 H new ATOM 0 HA LEU A 2 5.671 0.552 -0.611 1.00 34.11 H new ATOM 0 HB2 LEU A 2 6.184 -1.423 -2.831 1.00 43.52 H new ATOM 0 HB3 LEU A 2 7.512 -0.481 -2.182 1.00 43.52 H new ATOM 0 HG LEU A 2 7.416 -2.679 -1.151 1.00 61.32 H new ATOM 0 HD11 LEU A 2 7.392 -1.996 1.215 1.00 42.41 H new ATOM 0 HD12 LEU A 2 8.245 -0.814 0.194 1.00 42.41 H new ATOM 0 HD13 LEU A 2 6.594 -0.471 0.762 1.00 42.41 H new ATOM 0 HD21 LEU A 2 5.527 -3.324 0.297 1.00 44.40 H new ATOM 0 HD22 LEU A 2 4.655 -1.852 -0.193 1.00 44.40 H new ATOM 0 HD23 LEU A 2 5.019 -3.113 -1.395 1.00 44.40 H new ATOM 40 N PRO A 3 6.962 2.205 -2.116 1.00 11.41 N ATOM 41 CA PRO A 3 7.426 3.388 -2.848 1.00 34.04 C ATOM 42 C PRO A 3 8.090 3.027 -4.172 1.00 34.21 C ATOM 43 O PRO A 3 7.993 3.769 -5.150 1.00 30.23 O ATOM 44 CB PRO A 3 8.443 4.019 -1.894 1.00 21.13 C ATOM 45 CG PRO A 3 8.927 2.888 -1.054 1.00 62.50 C ATOM 46 CD PRO A 3 7.758 1.954 -0.903 1.00 0.11 C ATOM 0 HA PRO A 3 6.603 4.051 -3.115 1.00 34.04 H new ATOM 0 HB2 PRO A 3 9.263 4.485 -2.441 1.00 21.13 H new ATOM 0 HB3 PRO A 3 7.984 4.797 -1.284 1.00 21.13 H new ATOM 0 HG2 PRO A 3 9.770 2.384 -1.526 1.00 62.50 H new ATOM 0 HG3 PRO A 3 9.271 3.243 -0.082 1.00 62.50 H new ATOM 0 HD2 PRO A 3 8.080 0.914 -0.841 1.00 0.11 H new ATOM 0 HD3 PRO A 3 7.189 2.166 0.002 1.00 0.11 H new ATOM 54 N LYS A 4 8.764 1.882 -4.198 1.00 11.35 N ATOM 55 CA LYS A 4 9.443 1.421 -5.402 1.00 62.33 C ATOM 56 C LYS A 4 8.446 1.178 -6.530 1.00 55.55 C ATOM 57 O LYS A 4 8.652 1.623 -7.660 1.00 61.01 O ATOM 58 CB LYS A 4 10.223 0.136 -5.113 1.00 1.35 C ATOM 59 CG LYS A 4 11.453 0.353 -4.247 1.00 54.45 C ATOM 60 CD LYS A 4 12.593 0.965 -5.043 1.00 44.22 C ATOM 61 CE LYS A 4 13.321 -0.083 -5.871 1.00 32.43 C ATOM 62 NZ LYS A 4 14.141 0.533 -6.950 1.00 71.02 N ATOM 0 H LYS A 4 8.854 1.256 -3.398 1.00 11.35 H new ATOM 0 HA LYS A 4 10.139 2.199 -5.716 1.00 62.33 H new ATOM 0 HB2 LYS A 4 9.562 -0.577 -4.619 1.00 1.35 H new ATOM 0 HB3 LYS A 4 10.529 -0.314 -6.058 1.00 1.35 H new ATOM 0 HG2 LYS A 4 11.200 1.005 -3.411 1.00 54.45 H new ATOM 0 HG3 LYS A 4 11.773 -0.599 -3.823 1.00 54.45 H new ATOM 0 HD2 LYS A 4 12.203 1.743 -5.700 1.00 44.22 H new ATOM 0 HD3 LYS A 4 13.296 1.445 -4.363 1.00 44.22 H new ATOM 0 HE2 LYS A 4 13.964 -0.677 -5.221 1.00 32.43 H new ATOM 0 HE3 LYS A 4 12.595 -0.766 -6.312 1.00 32.43 H new ATOM 0 HZ1 LYS A 4 14.621 -0.214 -7.491 1.00 71.02 H new ATOM 0 HZ2 LYS A 4 13.525 1.079 -7.585 1.00 71.02 H new ATOM 0 HZ3 LYS A 4 14.851 1.165 -6.528 1.00 71.02 H new ATOM 76 N ILE A 5 7.364 0.473 -6.217 1.00 1.24 N ATOM 77 CA ILE A 5 6.334 0.175 -7.204 1.00 10.12 C ATOM 78 C ILE A 5 5.448 1.390 -7.458 1.00 2.00 C ATOM 79 O ILE A 5 4.921 1.569 -8.557 1.00 34.44 O ATOM 80 CB ILE A 5 5.451 -1.005 -6.757 1.00 62.44 C ATOM 81 CG1 ILE A 5 4.861 -0.734 -5.372 1.00 24.11 C ATOM 82 CG2 ILE A 5 6.256 -2.296 -6.753 1.00 71.50 C ATOM 83 CD1 ILE A 5 3.720 -1.658 -5.010 1.00 13.02 C ATOM 0 H ILE A 5 7.178 0.097 -5.287 1.00 1.24 H new ATOM 0 HA ILE A 5 6.849 -0.095 -8.126 1.00 10.12 H new ATOM 0 HB ILE A 5 4.630 -1.114 -7.465 1.00 62.44 H new ATOM 0 HG12 ILE A 5 5.649 -0.832 -4.625 1.00 24.11 H new ATOM 0 HG13 ILE A 5 4.510 0.297 -5.331 1.00 24.11 H new ATOM 0 HG21 ILE A 5 5.619 -3.121 -6.435 1.00 71.50 H new ATOM 0 HG22 ILE A 5 6.632 -2.494 -7.757 1.00 71.50 H new ATOM 0 HG23 ILE A 5 7.095 -2.199 -6.064 1.00 71.50 H new ATOM 0 HD11 ILE A 5 3.351 -1.408 -4.015 1.00 13.02 H new ATOM 0 HD12 ILE A 5 2.915 -1.543 -5.735 1.00 13.02 H new ATOM 0 HD13 ILE A 5 4.071 -2.690 -5.018 1.00 13.02 H new ATOM 95 N LEU A 6 5.290 2.224 -6.436 1.00 42.12 N ATOM 96 CA LEU A 6 4.469 3.425 -6.549 1.00 25.14 C ATOM 97 C LEU A 6 5.141 4.462 -7.443 1.00 61.34 C ATOM 98 O LEU A 6 4.536 4.963 -8.391 1.00 63.04 O ATOM 99 CB LEU A 6 4.210 4.021 -5.164 1.00 23.12 C ATOM 100 CG LEU A 6 3.748 5.478 -5.136 1.00 41.20 C ATOM 101 CD1 LEU A 6 2.465 5.647 -5.935 1.00 61.50 C ATOM 102 CD2 LEU A 6 3.551 5.948 -3.702 1.00 62.01 C ATOM 0 H LEU A 6 5.719 2.091 -5.520 1.00 42.12 H new ATOM 0 HA LEU A 6 3.518 3.144 -7.001 1.00 25.14 H new ATOM 0 HB2 LEU A 6 3.457 3.412 -4.664 1.00 23.12 H new ATOM 0 HB3 LEU A 6 5.126 3.940 -4.579 1.00 23.12 H new ATOM 0 HG LEU A 6 4.522 6.093 -5.596 1.00 41.20 H new ATOM 0 HD11 LEU A 6 2.152 6.690 -5.904 1.00 61.50 H new ATOM 0 HD12 LEU A 6 2.639 5.351 -6.970 1.00 61.50 H new ATOM 0 HD13 LEU A 6 1.684 5.020 -5.505 1.00 61.50 H new ATOM 0 HD21 LEU A 6 3.222 6.987 -3.702 1.00 62.01 H new ATOM 0 HD22 LEU A 6 2.797 5.329 -3.216 1.00 62.01 H new ATOM 0 HD23 LEU A 6 4.493 5.865 -3.159 1.00 62.01 H new ATOM 114 N ARG A 7 6.395 4.777 -7.137 1.00 22.12 N ATOM 115 CA ARG A 7 7.149 5.753 -7.914 1.00 5.02 C ATOM 116 C ARG A 7 7.089 5.426 -9.403 1.00 65.00 C ATOM 117 O ARG A 7 6.882 6.308 -10.236 1.00 15.51 O ATOM 118 CB ARG A 7 8.606 5.792 -7.448 1.00 10.24 C ATOM 119 CG ARG A 7 9.290 7.127 -7.697 1.00 73.50 C ATOM 120 CD ARG A 7 8.819 8.186 -6.713 1.00 52.22 C ATOM 121 NE ARG A 7 9.539 9.446 -6.879 1.00 61.22 N ATOM 122 CZ ARG A 7 9.555 10.409 -5.965 1.00 5.03 C ATOM 123 NH1 ARG A 7 8.895 10.257 -4.825 1.00 52.22 N ATOM 124 NH2 ARG A 7 10.234 11.527 -6.189 1.00 22.02 N ATOM 0 H ARG A 7 6.910 4.370 -6.356 1.00 22.12 H new ATOM 0 HA ARG A 7 6.698 6.733 -7.756 1.00 5.02 H new ATOM 0 HB2 ARG A 7 8.644 5.567 -6.382 1.00 10.24 H new ATOM 0 HB3 ARG A 7 9.163 5.007 -7.959 1.00 10.24 H new ATOM 0 HG2 ARG A 7 10.370 7.005 -7.613 1.00 73.50 H new ATOM 0 HG3 ARG A 7 9.085 7.458 -8.715 1.00 73.50 H new ATOM 0 HD2 ARG A 7 7.751 8.358 -6.849 1.00 52.22 H new ATOM 0 HD3 ARG A 7 8.956 7.822 -5.695 1.00 52.22 H new ATOM 0 HE ARG A 7 10.058 9.594 -7.745 1.00 61.22 H new ATOM 0 HH11 ARG A 7 8.373 9.399 -4.648 1.00 52.22 H new ATOM 0 HH12 ARG A 7 8.909 10.999 -4.125 1.00 52.22 H new ATOM 0 HH21 ARG A 7 10.744 11.647 -7.064 1.00 22.02 H new ATOM 0 HH22 ARG A 7 10.246 12.266 -5.486 1.00 22.02 H new ATOM 138 N LYS A 8 7.274 4.152 -9.731 1.00 74.34 N ATOM 139 CA LYS A 8 7.240 3.706 -11.119 1.00 41.34 C ATOM 140 C LYS A 8 5.985 4.213 -11.823 1.00 45.44 C ATOM 141 O LYS A 8 6.047 4.683 -12.960 1.00 5.32 O ATOM 142 CB LYS A 8 7.294 2.178 -11.188 1.00 13.44 C ATOM 143 CG LYS A 8 7.625 1.643 -12.570 1.00 22.53 C ATOM 144 CD LYS A 8 7.659 0.123 -12.586 1.00 13.55 C ATOM 145 CE LYS A 8 8.969 -0.411 -12.028 1.00 43.14 C ATOM 146 NZ LYS A 8 10.100 -0.205 -12.976 1.00 13.23 N ATOM 0 H LYS A 8 7.449 3.409 -9.054 1.00 74.34 H new ATOM 0 HA LYS A 8 8.112 4.117 -11.627 1.00 41.34 H new ATOM 0 HB2 LYS A 8 8.040 1.817 -10.480 1.00 13.44 H new ATOM 0 HB3 LYS A 8 6.332 1.774 -10.872 1.00 13.44 H new ATOM 0 HG2 LYS A 8 6.884 1.999 -13.286 1.00 22.53 H new ATOM 0 HG3 LYS A 8 8.591 2.033 -12.890 1.00 22.53 H new ATOM 0 HD2 LYS A 8 6.827 -0.267 -12.000 1.00 13.55 H new ATOM 0 HD3 LYS A 8 7.525 -0.234 -13.607 1.00 13.55 H new ATOM 0 HE2 LYS A 8 9.191 0.086 -11.084 1.00 43.14 H new ATOM 0 HE3 LYS A 8 8.865 -1.474 -11.812 1.00 43.14 H new ATOM 0 HZ1 LYS A 8 10.907 -0.794 -12.687 1.00 13.23 H new ATOM 0 HZ2 LYS A 8 9.802 -0.473 -13.936 1.00 13.23 H new ATOM 0 HZ3 LYS A 8 10.381 0.796 -12.968 1.00 13.23 H new ATOM 160 N ILE A 9 4.850 4.116 -11.141 1.00 15.30 N ATOM 161 CA ILE A 9 3.582 4.568 -11.701 1.00 33.22 C ATOM 162 C ILE A 9 3.601 6.069 -11.966 1.00 4.43 C ATOM 163 O ILE A 9 3.122 6.535 -13.000 1.00 33.34 O ATOM 164 CB ILE A 9 2.404 4.238 -10.765 1.00 11.42 C ATOM 165 CG1 ILE A 9 2.407 2.750 -10.410 1.00 11.12 C ATOM 166 CG2 ILE A 9 1.085 4.631 -11.414 1.00 63.13 C ATOM 167 CD1 ILE A 9 2.252 1.842 -11.610 1.00 4.41 C ATOM 0 H ILE A 9 4.782 3.729 -10.200 1.00 15.30 H new ATOM 0 HA ILE A 9 3.447 4.037 -12.643 1.00 33.22 H new ATOM 0 HB ILE A 9 2.519 4.812 -9.845 1.00 11.42 H new ATOM 0 HG12 ILE A 9 3.339 2.508 -9.900 1.00 11.12 H new ATOM 0 HG13 ILE A 9 1.598 2.551 -9.707 1.00 11.12 H new ATOM 0 HG21 ILE A 9 0.262 4.391 -10.740 1.00 63.13 H new ATOM 0 HG22 ILE A 9 1.085 5.701 -11.620 1.00 63.13 H new ATOM 0 HG23 ILE A 9 0.961 4.082 -12.347 1.00 63.13 H new ATOM 0 HD11 ILE A 9 2.263 0.802 -11.283 1.00 4.41 H new ATOM 0 HD12 ILE A 9 1.307 2.056 -12.108 1.00 4.41 H new ATOM 0 HD13 ILE A 9 3.075 2.013 -12.304 1.00 4.41 H new ATOM 179 N VAL A 10 4.161 6.823 -11.025 1.00 3.50 N ATOM 180 CA VAL A 10 4.247 8.273 -11.157 1.00 71.15 C ATOM 181 C VAL A 10 5.022 8.665 -12.410 1.00 4.40 C ATOM 182 O VAL A 10 4.551 9.465 -13.219 1.00 62.21 O ATOM 183 CB VAL A 10 4.922 8.910 -9.928 1.00 51.03 C ATOM 184 CG1 VAL A 10 4.907 10.427 -10.037 1.00 50.12 C ATOM 185 CG2 VAL A 10 4.238 8.452 -8.649 1.00 4.33 C ATOM 0 H VAL A 10 4.562 6.454 -10.163 1.00 3.50 H new ATOM 0 HA VAL A 10 3.225 8.645 -11.234 1.00 71.15 H new ATOM 0 HB VAL A 10 5.961 8.583 -9.895 1.00 51.03 H new ATOM 0 HG11 VAL A 10 5.388 10.860 -9.160 1.00 50.12 H new ATOM 0 HG12 VAL A 10 5.446 10.733 -10.934 1.00 50.12 H new ATOM 0 HG13 VAL A 10 3.877 10.777 -10.095 1.00 50.12 H new ATOM 0 HG21 VAL A 10 4.727 8.911 -7.790 1.00 4.33 H new ATOM 0 HG22 VAL A 10 3.189 8.749 -8.671 1.00 4.33 H new ATOM 0 HG23 VAL A 10 4.306 7.367 -8.568 1.00 4.33 H new ATOM 195 N ARG A 11 6.214 8.097 -12.564 1.00 11.32 N ATOM 196 CA ARG A 11 7.056 8.388 -13.718 1.00 12.41 C ATOM 197 C ARG A 11 6.291 8.163 -15.019 1.00 44.12 C ATOM 198 O ARG A 11 6.229 9.046 -15.875 1.00 30.54 O ATOM 199 CB ARG A 11 8.311 7.514 -13.694 1.00 2.44 C ATOM 200 CG ARG A 11 9.497 8.131 -14.417 1.00 50.41 C ATOM 201 CD ARG A 11 9.358 8.002 -15.926 1.00 12.32 C ATOM 202 NE ARG A 11 10.596 8.344 -16.621 1.00 52.20 N ATOM 203 CZ ARG A 11 10.809 8.094 -17.908 1.00 51.42 C ATOM 204 NH1 ARG A 11 9.871 7.504 -18.636 1.00 43.35 N ATOM 205 NH2 ARG A 11 11.962 8.436 -18.469 1.00 71.34 N ATOM 0 H ARG A 11 6.618 7.433 -11.904 1.00 11.32 H new ATOM 0 HA ARG A 11 7.351 9.436 -13.666 1.00 12.41 H new ATOM 0 HB2 ARG A 11 8.589 7.320 -12.658 1.00 2.44 H new ATOM 0 HB3 ARG A 11 8.081 6.550 -14.148 1.00 2.44 H new ATOM 0 HG2 ARG A 11 9.582 9.184 -14.147 1.00 50.41 H new ATOM 0 HG3 ARG A 11 10.416 7.644 -14.092 1.00 50.41 H new ATOM 0 HD2 ARG A 11 9.071 6.981 -16.178 1.00 12.32 H new ATOM 0 HD3 ARG A 11 8.556 8.653 -16.273 1.00 12.32 H new ATOM 0 HE ARG A 11 11.338 8.800 -16.089 1.00 52.20 H new ATOM 0 HH11 ARG A 11 8.983 7.241 -18.208 1.00 43.35 H new ATOM 0 HH12 ARG A 11 10.037 7.313 -19.624 1.00 43.35 H new ATOM 0 HH21 ARG A 11 12.685 8.891 -17.912 1.00 71.34 H new ATOM 0 HH22 ARG A 11 12.125 8.244 -19.457 1.00 71.34 H new ATOM 219 N ALA A 12 5.712 6.976 -15.161 1.00 31.50 N ATOM 220 CA ALA A 12 4.951 6.635 -16.356 1.00 73.14 C ATOM 221 C ALA A 12 3.784 7.596 -16.556 1.00 75.44 C ATOM 222 O ALA A 12 3.570 8.109 -17.655 1.00 42.44 O ATOM 223 CB ALA A 12 4.448 5.201 -16.271 1.00 41.34 C ATOM 0 H ALA A 12 5.755 6.234 -14.463 1.00 31.50 H new ATOM 0 HA ALA A 12 5.614 6.725 -17.217 1.00 73.14 H new ATOM 0 HB1 ALA A 12 3.881 4.960 -17.170 1.00 41.34 H new ATOM 0 HB2 ALA A 12 5.297 4.522 -16.184 1.00 41.34 H new ATOM 0 HB3 ALA A 12 3.805 5.092 -15.397 1.00 41.34 H new ATOM 229 N LEU A 13 3.030 7.834 -15.489 1.00 1.04 N ATOM 230 CA LEU A 13 1.883 8.733 -15.547 1.00 10.40 C ATOM 231 C LEU A 13 2.298 10.114 -16.045 1.00 62.12 C ATOM 232 O LEU A 13 1.472 10.883 -16.536 1.00 35.51 O ATOM 233 CB LEU A 13 1.231 8.851 -14.168 1.00 25.00 C ATOM 234 CG LEU A 13 0.144 7.825 -13.850 1.00 34.41 C ATOM 235 CD1 LEU A 13 -0.161 7.814 -12.360 1.00 53.40 C ATOM 236 CD2 LEU A 13 -1.116 8.117 -14.652 1.00 32.30 C ATOM 0 H LEU A 13 3.192 7.417 -14.573 1.00 1.04 H new ATOM 0 HA LEU A 13 1.161 8.315 -16.249 1.00 10.40 H new ATOM 0 HB2 LEU A 13 2.011 8.770 -13.411 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.800 9.848 -14.076 1.00 25.00 H new ATOM 0 HG LEU A 13 0.510 6.838 -14.132 1.00 34.41 H new ATOM 0 HD11 LEU A 13 -0.937 7.077 -12.153 1.00 53.40 H new ATOM 0 HD12 LEU A 13 0.741 7.556 -11.806 1.00 53.40 H new ATOM 0 HD13 LEU A 13 -0.506 8.801 -12.052 1.00 53.40 H new ATOM 0 HD21 LEU A 13 -1.879 7.376 -14.413 1.00 32.30 H new ATOM 0 HD22 LEU A 13 -1.484 9.112 -14.401 1.00 32.30 H new ATOM 0 HD23 LEU A 13 -0.888 8.072 -15.717 1.00 32.30 H new TER 248 LEU A 13