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+ -140:sc= 0.283 (180deg=0.00303) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= 0.109 (180deg=-0.127) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.329 0.000 0.000 1.00 11.00 N ATOM 2 CA PHE A 1 2.093 0.000 -1.242 1.00 24.22 C ATOM 3 C PHE A 1 3.557 0.344 -0.980 1.00 33.34 C ATOM 4 O PHE A 1 3.924 0.745 0.126 1.00 72.04 O ATOM 5 CB PHE A 1 1.493 0.997 -2.235 1.00 44.10 C ATOM 6 CG PHE A 1 1.596 2.426 -1.785 1.00 53.51 C ATOM 7 CD1 PHE A 1 2.765 3.145 -1.976 1.00 21.33 C ATOM 8 CD2 PHE A 1 0.522 3.052 -1.171 1.00 25.41 C ATOM 9 CE1 PHE A 1 2.862 4.460 -1.563 1.00 44.32 C ATOM 10 CE2 PHE A 1 0.614 4.367 -0.757 1.00 12.04 C ATOM 11 CZ PHE A 1 1.786 5.072 -0.952 1.00 35.21 C ATOM 0 H1 PHE A 1 0.656 -0.793 -0.007 1.00 11.00 H new ATOM 0 H2 PHE A 1 1.977 -0.103 0.806 1.00 11.00 H new ATOM 0 H3 PHE A 1 0.808 0.896 0.087 1.00 11.00 H new ATOM 0 HA PHE A 1 2.044 -1.002 -1.669 1.00 24.22 H new ATOM 0 HB2 PHE A 1 1.997 0.890 -3.195 1.00 44.10 H new ATOM 0 HB3 PHE A 1 0.444 0.750 -2.397 1.00 44.10 H new ATOM 0 HD1 PHE A 1 3.610 2.672 -2.453 1.00 21.33 H new ATOM 0 HD2 PHE A 1 -0.396 2.506 -1.015 1.00 25.41 H new ATOM 0 HE1 PHE A 1 3.779 5.009 -1.718 1.00 44.32 H new ATOM 0 HE2 PHE A 1 -0.230 4.844 -0.281 1.00 12.04 H new ATOM 0 HZ PHE A 1 1.860 6.099 -0.627 1.00 35.21 H new ATOM 21 N LEU A 2 4.388 0.183 -2.003 1.00 43.31 N ATOM 22 CA LEU A 2 5.813 0.476 -1.885 1.00 35.11 C ATOM 23 C LEU A 2 6.193 1.681 -2.738 1.00 44.42 C ATOM 24 O LEU A 2 5.503 2.041 -3.692 1.00 71.21 O ATOM 25 CB LEU A 2 6.640 -0.741 -2.303 1.00 32.02 C ATOM 26 CG LEU A 2 6.823 -1.825 -1.240 1.00 60.12 C ATOM 27 CD1 LEU A 2 7.560 -1.269 -0.032 1.00 12.23 C ATOM 28 CD2 LEU A 2 5.476 -2.401 -0.828 1.00 1.44 C ATOM 0 H LEU A 2 4.101 -0.149 -2.924 1.00 43.31 H new ATOM 0 HA LEU A 2 6.026 0.711 -0.842 1.00 35.11 H new ATOM 0 HB2 LEU A 2 6.169 -1.192 -3.176 1.00 32.02 H new ATOM 0 HB3 LEU A 2 7.626 -0.396 -2.615 1.00 32.02 H new ATOM 0 HG LEU A 2 7.423 -2.628 -1.667 1.00 60.12 H new ATOM 0 HD11 LEU A 2 7.681 -2.055 0.714 1.00 12.23 H new ATOM 0 HD12 LEU A 2 8.541 -0.906 -0.339 1.00 12.23 H new ATOM 0 HD13 LEU A 2 6.987 -0.447 0.397 1.00 12.23 H new ATOM 0 HD21 LEU A 2 5.626 -3.171 -0.071 1.00 1.44 H new ATOM 0 HD22 LEU A 2 4.850 -1.607 -0.420 1.00 1.44 H new ATOM 0 HD23 LEU A 2 4.986 -2.838 -1.698 1.00 1.44 H new ATOM 40 N PRO A 3 7.320 2.321 -2.390 1.00 71.12 N ATOM 41 CA PRO A 3 7.820 3.494 -3.113 1.00 51.03 C ATOM 42 C PRO A 3 8.334 3.142 -4.505 1.00 73.40 C ATOM 43 O PRO A 3 8.135 3.892 -5.460 1.00 51.43 O ATOM 44 CB PRO A 3 8.967 3.993 -2.230 1.00 74.23 C ATOM 45 CG PRO A 3 9.421 2.787 -1.483 1.00 21.02 C ATOM 46 CD PRO A 3 8.193 1.948 -1.264 1.00 74.34 C ATOM 0 HA PRO A 3 7.037 4.235 -3.278 1.00 51.03 H new ATOM 0 HB2 PRO A 3 9.774 4.414 -2.830 1.00 74.23 H new ATOM 0 HB3 PRO A 3 8.632 4.777 -1.551 1.00 74.23 H new ATOM 0 HG2 PRO A 3 10.173 2.238 -2.049 1.00 21.02 H new ATOM 0 HG3 PRO A 3 9.878 3.065 -0.533 1.00 21.02 H new ATOM 0 HD2 PRO A 3 8.427 0.883 -1.272 1.00 74.34 H new ATOM 0 HD3 PRO A 3 7.725 2.164 -0.304 1.00 74.34 H new ATOM 54 N LYS A 4 8.995 1.994 -4.613 1.00 44.54 N ATOM 55 CA LYS A 4 9.537 1.541 -5.889 1.00 31.52 C ATOM 56 C LYS A 4 8.418 1.274 -6.891 1.00 42.41 C ATOM 57 O LYS A 4 8.468 1.742 -8.029 1.00 52.11 O ATOM 58 CB LYS A 4 10.370 0.272 -5.690 1.00 43.52 C ATOM 59 CG LYS A 4 11.527 0.145 -6.667 1.00 15.41 C ATOM 60 CD LYS A 4 12.055 -1.278 -6.724 1.00 34.34 C ATOM 61 CE LYS A 4 12.972 -1.580 -5.548 1.00 53.13 C ATOM 62 NZ LYS A 4 13.415 -3.002 -5.541 1.00 13.40 N ATOM 0 H LYS A 4 9.168 1.361 -3.832 1.00 44.54 H new ATOM 0 HA LYS A 4 10.176 2.330 -6.285 1.00 31.52 H new ATOM 0 HB2 LYS A 4 10.761 0.260 -4.673 1.00 43.52 H new ATOM 0 HB3 LYS A 4 9.722 -0.598 -5.792 1.00 43.52 H new ATOM 0 HG2 LYS A 4 11.201 0.453 -7.660 1.00 15.41 H new ATOM 0 HG3 LYS A 4 12.330 0.820 -6.371 1.00 15.41 H new ATOM 0 HD2 LYS A 4 11.219 -1.978 -6.724 1.00 34.34 H new ATOM 0 HD3 LYS A 4 12.597 -1.429 -7.658 1.00 34.34 H new ATOM 0 HE2 LYS A 4 13.844 -0.928 -5.591 1.00 53.13 H new ATOM 0 HE3 LYS A 4 12.453 -1.357 -4.616 1.00 53.13 H new ATOM 0 HZ1 LYS A 4 14.038 -3.168 -4.725 1.00 13.40 H new ATOM 0 HZ2 LYS A 4 12.584 -3.624 -5.474 1.00 13.40 H new ATOM 0 HZ3 LYS A 4 13.933 -3.209 -6.419 1.00 13.40 H new ATOM 76 N ILE A 5 7.411 0.523 -6.461 1.00 32.45 N ATOM 77 CA ILE A 5 6.279 0.197 -7.320 1.00 3.51 C ATOM 78 C ILE A 5 5.406 1.423 -7.566 1.00 32.11 C ATOM 79 O ILE A 5 4.830 1.583 -8.643 1.00 63.22 O ATOM 80 CB ILE A 5 5.414 -0.922 -6.712 1.00 30.11 C ATOM 81 CG1 ILE A 5 4.914 -0.514 -5.325 1.00 2.14 C ATOM 82 CG2 ILE A 5 6.204 -2.220 -6.635 1.00 42.14 C ATOM 83 CD1 ILE A 5 3.562 0.164 -5.345 1.00 31.33 C ATOM 0 H ILE A 5 7.355 0.128 -5.522 1.00 32.45 H new ATOM 0 HA ILE A 5 6.691 -0.149 -8.268 1.00 3.51 H new ATOM 0 HB ILE A 5 4.550 -1.083 -7.356 1.00 30.11 H new ATOM 0 HG12 ILE A 5 4.858 -1.400 -4.693 1.00 2.14 H new ATOM 0 HG13 ILE A 5 5.641 0.157 -4.869 1.00 2.14 H new ATOM 0 HG21 ILE A 5 5.579 -3.001 -6.203 1.00 42.14 H new ATOM 0 HG22 ILE A 5 6.515 -2.517 -7.637 1.00 42.14 H new ATOM 0 HG23 ILE A 5 7.085 -2.073 -6.010 1.00 42.14 H new ATOM 0 HD11 ILE A 5 3.271 0.425 -4.328 1.00 31.33 H new ATOM 0 HD12 ILE A 5 3.618 1.069 -5.950 1.00 31.33 H new ATOM 0 HD13 ILE A 5 2.822 -0.513 -5.772 1.00 31.33 H new ATOM 95 N LEU A 6 5.312 2.287 -6.561 1.00 42.02 N ATOM 96 CA LEU A 6 4.510 3.501 -6.668 1.00 60.22 C ATOM 97 C LEU A 6 5.147 4.491 -7.638 1.00 23.11 C ATOM 98 O LEU A 6 4.500 4.965 -8.571 1.00 55.22 O ATOM 99 CB LEU A 6 4.346 4.150 -5.293 1.00 11.20 C ATOM 100 CG LEU A 6 3.432 5.375 -5.234 1.00 23.13 C ATOM 101 CD1 LEU A 6 4.149 6.602 -5.776 1.00 13.04 C ATOM 102 CD2 LEU A 6 2.147 5.120 -6.008 1.00 65.32 C ATOM 0 H LEU A 6 5.781 2.169 -5.663 1.00 42.02 H new ATOM 0 HA LEU A 6 3.528 3.225 -7.052 1.00 60.22 H new ATOM 0 HB2 LEU A 6 3.960 3.400 -4.603 1.00 11.20 H new ATOM 0 HB3 LEU A 6 5.332 4.439 -4.930 1.00 11.20 H new ATOM 0 HG LEU A 6 3.173 5.562 -4.192 1.00 23.13 H new ATOM 0 HD11 LEU A 6 3.484 7.464 -5.726 1.00 13.04 H new ATOM 0 HD12 LEU A 6 5.040 6.796 -5.179 1.00 13.04 H new ATOM 0 HD13 LEU A 6 4.438 6.426 -6.812 1.00 13.04 H new ATOM 0 HD21 LEU A 6 1.509 6.002 -5.955 1.00 65.32 H new ATOM 0 HD22 LEU A 6 2.386 4.907 -7.050 1.00 65.32 H new ATOM 0 HD23 LEU A 6 1.624 4.268 -5.574 1.00 65.32 H new ATOM 114 N ARG A 7 6.421 4.797 -7.412 1.00 33.34 N ATOM 115 CA ARG A 7 7.146 5.729 -8.266 1.00 11.32 C ATOM 116 C ARG A 7 7.030 5.326 -9.733 1.00 30.23 C ATOM 117 O ARG A 7 6.754 6.158 -10.597 1.00 44.12 O ATOM 118 CB ARG A 7 8.619 5.789 -7.857 1.00 31.30 C ATOM 119 CG ARG A 7 9.309 7.084 -8.253 1.00 21.32 C ATOM 120 CD ARG A 7 8.883 8.238 -7.359 1.00 20.20 C ATOM 121 NE ARG A 7 9.629 9.459 -7.649 1.00 41.33 N ATOM 122 CZ ARG A 7 9.615 10.533 -6.867 1.00 30.43 C ATOM 123 NH1 ARG A 7 8.897 10.535 -5.752 1.00 22.10 N ATOM 124 NH2 ARG A 7 10.320 11.606 -7.198 1.00 44.45 N ATOM 0 H ARG A 7 6.972 4.413 -6.644 1.00 33.34 H new ATOM 0 HA ARG A 7 6.701 6.716 -8.143 1.00 11.32 H new ATOM 0 HB2 ARG A 7 8.693 5.664 -6.777 1.00 31.30 H new ATOM 0 HB3 ARG A 7 9.148 4.952 -8.312 1.00 31.30 H new ATOM 0 HG2 ARG A 7 10.390 6.955 -8.192 1.00 21.32 H new ATOM 0 HG3 ARG A 7 9.074 7.320 -9.291 1.00 21.32 H new ATOM 0 HD2 ARG A 7 7.817 8.424 -7.491 1.00 20.20 H new ATOM 0 HD3 ARG A 7 9.031 7.962 -6.315 1.00 20.20 H new ATOM 0 HE ARG A 7 10.192 9.489 -8.499 1.00 41.33 H new ATOM 0 HH11 ARG A 7 8.354 9.711 -5.493 1.00 22.10 H new ATOM 0 HH12 ARG A 7 8.888 11.361 -5.153 1.00 22.10 H new ATOM 0 HH21 ARG A 7 10.874 11.608 -8.054 1.00 44.45 H new ATOM 0 HH22 ARG A 7 10.308 12.430 -6.596 1.00 44.45 H new ATOM 138 N LYS A 8 7.243 4.043 -10.007 1.00 13.23 N ATOM 139 CA LYS A 8 7.162 3.527 -11.368 1.00 52.41 C ATOM 140 C LYS A 8 5.854 3.947 -12.032 1.00 61.00 C ATOM 141 O LYS A 8 5.840 4.350 -13.195 1.00 55.24 O ATOM 142 CB LYS A 8 7.278 2.001 -11.365 1.00 51.51 C ATOM 143 CG LYS A 8 8.712 1.501 -11.377 1.00 72.41 C ATOM 144 CD LYS A 8 8.784 0.024 -11.729 1.00 52.34 C ATOM 145 CE LYS A 8 8.454 -0.852 -10.531 1.00 14.45 C ATOM 146 NZ LYS A 8 9.549 -0.847 -9.522 1.00 11.34 N ATOM 0 H LYS A 8 7.473 3.341 -9.303 1.00 13.23 H new ATOM 0 HA LYS A 8 7.990 3.947 -11.939 1.00 52.41 H new ATOM 0 HB2 LYS A 8 6.772 1.608 -10.483 1.00 51.51 H new ATOM 0 HB3 LYS A 8 6.756 1.603 -12.235 1.00 51.51 H new ATOM 0 HG2 LYS A 8 9.293 2.077 -12.098 1.00 72.41 H new ATOM 0 HG3 LYS A 8 9.164 1.665 -10.399 1.00 72.41 H new ATOM 0 HD2 LYS A 8 8.089 -0.192 -12.541 1.00 52.34 H new ATOM 0 HD3 LYS A 8 9.783 -0.216 -12.092 1.00 52.34 H new ATOM 0 HE2 LYS A 8 7.532 -0.501 -10.068 1.00 14.45 H new ATOM 0 HE3 LYS A 8 8.274 -1.873 -10.867 1.00 14.45 H new ATOM 0 HZ1 LYS A 8 9.439 -1.663 -8.887 1.00 11.34 H new ATOM 0 HZ2 LYS A 8 10.468 -0.906 -10.006 1.00 11.34 H new ATOM 0 HZ3 LYS A 8 9.506 0.032 -8.967 1.00 11.34 H new ATOM 160 N ILE A 9 4.759 3.851 -11.285 1.00 63.33 N ATOM 161 CA ILE A 9 3.448 4.223 -11.802 1.00 30.14 C ATOM 162 C ILE A 9 3.391 5.709 -12.137 1.00 50.33 C ATOM 163 O ILE A 9 2.841 6.104 -13.166 1.00 21.04 O ATOM 164 CB ILE A 9 2.332 3.893 -10.793 1.00 74.44 C ATOM 165 CG1 ILE A 9 2.344 2.400 -10.456 1.00 4.33 C ATOM 166 CG2 ILE A 9 0.977 4.304 -11.350 1.00 74.40 C ATOM 167 CD1 ILE A 9 1.603 2.063 -9.181 1.00 61.21 C ATOM 0 H ILE A 9 4.754 3.519 -10.321 1.00 63.33 H new ATOM 0 HA ILE A 9 3.290 3.642 -12.710 1.00 30.14 H new ATOM 0 HB ILE A 9 2.513 4.455 -9.877 1.00 74.44 H new ATOM 0 HG12 ILE A 9 1.900 1.846 -11.283 1.00 4.33 H new ATOM 0 HG13 ILE A 9 3.377 2.064 -10.366 1.00 4.33 H new ATOM 0 HG21 ILE A 9 0.198 4.065 -10.626 1.00 74.40 H new ATOM 0 HG22 ILE A 9 0.974 5.376 -11.545 1.00 74.40 H new ATOM 0 HG23 ILE A 9 0.787 3.766 -12.279 1.00 74.40 H new ATOM 0 HD11 ILE A 9 1.653 0.989 -9.005 1.00 61.21 H new ATOM 0 HD12 ILE A 9 2.061 2.590 -8.344 1.00 61.21 H new ATOM 0 HD13 ILE A 9 0.561 2.368 -9.275 1.00 61.21 H new ATOM 179 N VAL A 10 3.965 6.530 -11.263 1.00 52.23 N ATOM 180 CA VAL A 10 3.982 7.974 -11.468 1.00 23.31 C ATOM 181 C VAL A 10 4.689 8.336 -12.769 1.00 72.34 C ATOM 182 O VAL A 10 4.151 9.074 -13.595 1.00 71.41 O ATOM 183 CB VAL A 10 4.678 8.698 -10.300 1.00 64.31 C ATOM 184 CG1 VAL A 10 4.593 10.206 -10.480 1.00 23.32 C ATOM 185 CG2 VAL A 10 4.068 8.275 -8.972 1.00 41.33 C ATOM 0 H VAL A 10 4.424 6.220 -10.407 1.00 52.23 H new ATOM 0 HA VAL A 10 2.943 8.299 -11.520 1.00 23.31 H new ATOM 0 HB VAL A 10 5.731 8.416 -10.296 1.00 64.31 H new ATOM 0 HG11 VAL A 10 5.090 10.701 -9.645 1.00 23.32 H new ATOM 0 HG12 VAL A 10 5.081 10.489 -11.413 1.00 23.32 H new ATOM 0 HG13 VAL A 10 3.547 10.510 -10.511 1.00 23.32 H new ATOM 0 HG21 VAL A 10 4.572 8.796 -8.158 1.00 41.33 H new ATOM 0 HG22 VAL A 10 3.007 8.526 -8.962 1.00 41.33 H new ATOM 0 HG23 VAL A 10 4.187 7.199 -8.843 1.00 41.33 H new ATOM 195 N ARG A 11 5.897 7.811 -12.946 1.00 40.12 N ATOM 196 CA ARG A 11 6.678 8.079 -14.148 1.00 2.55 C ATOM 197 C ARG A 11 5.873 7.757 -15.403 1.00 11.31 C ATOM 198 O ARG A 11 5.736 8.593 -16.296 1.00 64.31 O ATOM 199 CB ARG A 11 7.971 7.262 -14.134 1.00 60.22 C ATOM 200 CG ARG A 11 9.099 7.893 -14.933 1.00 42.24 C ATOM 201 CD ARG A 11 9.749 9.037 -14.171 1.00 43.33 C ATOM 202 NE ARG A 11 10.629 9.833 -15.024 1.00 33.13 N ATOM 203 CZ ARG A 11 11.042 11.057 -14.714 1.00 63.30 C ATOM 204 NH1 ARG A 11 10.658 11.622 -13.578 1.00 24.02 N ATOM 205 NH2 ARG A 11 11.842 11.717 -15.542 1.00 11.34 N ATOM 0 H ARG A 11 6.356 7.198 -12.273 1.00 40.12 H new ATOM 0 HA ARG A 11 6.927 9.140 -14.160 1.00 2.55 H new ATOM 0 HB2 ARG A 11 8.297 7.131 -13.102 1.00 60.22 H new ATOM 0 HB3 ARG A 11 7.767 6.268 -14.532 1.00 60.22 H new ATOM 0 HG2 ARG A 11 9.849 7.137 -15.166 1.00 42.24 H new ATOM 0 HG3 ARG A 11 8.712 8.261 -15.883 1.00 42.24 H new ATOM 0 HD2 ARG A 11 8.975 9.678 -13.750 1.00 43.33 H new ATOM 0 HD3 ARG A 11 10.321 8.636 -13.334 1.00 43.33 H new ATOM 0 HE ARG A 11 10.943 9.427 -15.905 1.00 33.13 H new ATOM 0 HH11 ARG A 11 10.044 11.117 -12.939 1.00 24.02 H new ATOM 0 HH12 ARG A 11 10.977 12.562 -13.343 1.00 24.02 H new ATOM 0 HH21 ARG A 11 12.140 11.284 -16.416 1.00 11.34 H new ATOM 0 HH22 ARG A 11 12.159 12.657 -15.304 1.00 11.34 H new ATOM 219 N ALA A 12 5.342 6.540 -15.463 1.00 43.42 N ATOM 220 CA ALA A 12 4.550 6.108 -16.608 1.00 13.43 C ATOM 221 C ALA A 12 3.334 7.008 -16.805 1.00 4.22 C ATOM 222 O ALA A 12 3.055 7.456 -17.918 1.00 13.23 O ATOM 223 CB ALA A 12 4.114 4.661 -16.432 1.00 43.11 C ATOM 0 H ALA A 12 5.446 5.836 -14.732 1.00 43.42 H new ATOM 0 HA ALA A 12 5.174 6.183 -17.499 1.00 13.43 H new ATOM 0 HB1 ALA A 12 3.523 4.352 -17.294 1.00 43.11 H new ATOM 0 HB2 ALA A 12 4.994 4.024 -16.347 1.00 43.11 H new ATOM 0 HB3 ALA A 12 3.512 4.570 -15.528 1.00 43.11 H new ATOM 229 N LEU A 13 2.615 7.269 -15.719 1.00 72.31 N ATOM 230 CA LEU A 13 1.428 8.115 -15.773 1.00 11.23 C ATOM 231 C LEU A 13 1.762 9.486 -16.352 1.00 5.00 C ATOM 232 O LEU A 13 1.513 9.752 -17.528 1.00 2.14 O ATOM 233 CB LEU A 13 0.826 8.272 -14.375 1.00 51.53 C ATOM 234 CG LEU A 13 -0.207 7.221 -13.967 1.00 42.31 C ATOM 235 CD1 LEU A 13 -0.453 7.269 -12.467 1.00 54.43 C ATOM 236 CD2 LEU A 13 -1.507 7.427 -14.730 1.00 73.22 C ATOM 0 H LEU A 13 2.833 6.907 -14.791 1.00 72.31 H new ATOM 0 HA LEU A 13 0.698 7.634 -16.425 1.00 11.23 H new ATOM 0 HB2 LEU A 13 1.638 8.256 -13.648 1.00 51.53 H new ATOM 0 HB3 LEU A 13 0.360 9.255 -14.310 1.00 51.53 H new ATOM 0 HG LEU A 13 0.186 6.236 -14.218 1.00 42.31 H new ATOM 0 HD11 LEU A 13 -1.191 6.514 -12.195 1.00 54.43 H new ATOM 0 HD12 LEU A 13 0.480 7.072 -11.939 1.00 54.43 H new ATOM 0 HD13 LEU A 13 -0.825 8.256 -12.191 1.00 54.43 H new ATOM 0 HD21 LEU A 13 -2.231 6.670 -14.427 1.00 73.22 H new ATOM 0 HD22 LEU A 13 -1.905 8.418 -14.510 1.00 73.22 H new ATOM 0 HD23 LEU A 13 -1.318 7.341 -15.800 1.00 73.22 H new TER 248 LEU A 13