USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 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+ -138:sc= 0.297 (180deg=0.00994) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.242 -0.043 0.174 1.00 60.22 N ATOM 2 CA PHE A 1 2.035 -0.051 -1.050 1.00 55.34 C ATOM 3 C PHE A 1 3.481 0.342 -0.764 1.00 51.53 C ATOM 4 O PHE A 1 3.811 0.782 0.338 1.00 34.53 O ATOM 5 CB PHE A 1 1.429 0.904 -2.081 1.00 52.20 C ATOM 6 CG PHE A 1 1.478 2.346 -1.664 1.00 13.23 C ATOM 7 CD1 PHE A 1 0.372 2.953 -1.090 1.00 41.12 C ATOM 8 CD2 PHE A 1 2.629 3.095 -1.845 1.00 64.03 C ATOM 9 CE1 PHE A 1 0.414 4.280 -0.705 1.00 31.24 C ATOM 10 CE2 PHE A 1 2.677 4.422 -1.461 1.00 62.24 C ATOM 11 CZ PHE A 1 1.568 5.015 -0.891 1.00 52.35 C ATOM 0 H1 PHE A 1 0.616 -0.874 0.188 1.00 60.22 H new ATOM 0 H2 PHE A 1 1.875 -0.073 0.998 1.00 60.22 H new ATOM 0 H3 PHE A 1 0.668 0.823 0.210 1.00 60.22 H new ATOM 0 HA PHE A 1 2.026 -1.064 -1.453 1.00 55.34 H new ATOM 0 HB2 PHE A 1 1.959 0.789 -3.026 1.00 52.20 H new ATOM 0 HB3 PHE A 1 0.392 0.621 -2.261 1.00 52.20 H new ATOM 0 HD1 PHE A 1 -0.533 2.383 -0.942 1.00 41.12 H new ATOM 0 HD2 PHE A 1 3.499 2.637 -2.291 1.00 64.03 H new ATOM 0 HE1 PHE A 1 -0.455 4.741 -0.259 1.00 31.24 H new ATOM 0 HE2 PHE A 1 3.581 4.994 -1.607 1.00 62.24 H new ATOM 0 HZ PHE A 1 1.603 6.052 -0.591 1.00 52.35 H new ATOM 21 N LEU A 2 4.340 0.181 -1.765 1.00 1.35 N ATOM 22 CA LEU A 2 5.752 0.519 -1.622 1.00 22.41 C ATOM 23 C LEU A 2 6.116 1.718 -2.491 1.00 41.01 C ATOM 24 O LEU A 2 5.439 2.036 -3.469 1.00 35.42 O ATOM 25 CB LEU A 2 6.624 -0.681 -1.998 1.00 32.14 C ATOM 26 CG LEU A 2 6.816 -1.738 -0.910 1.00 34.33 C ATOM 27 CD1 LEU A 2 7.509 -1.137 0.303 1.00 40.22 C ATOM 28 CD2 LEU A 2 5.477 -2.346 -0.514 1.00 44.43 C ATOM 0 H LEU A 2 4.084 -0.181 -2.683 1.00 1.35 H new ATOM 0 HA LEU A 2 5.934 0.781 -0.580 1.00 22.41 H new ATOM 0 HB2 LEU A 2 6.186 -1.163 -2.872 1.00 32.14 H new ATOM 0 HB3 LEU A 2 7.606 -0.312 -2.296 1.00 32.14 H new ATOM 0 HG LEU A 2 7.449 -2.530 -1.309 1.00 34.33 H new ATOM 0 HD11 LEU A 2 7.637 -1.904 1.066 1.00 40.22 H new ATOM 0 HD12 LEU A 2 8.485 -0.751 0.010 1.00 40.22 H new ATOM 0 HD13 LEU A 2 6.902 -0.325 0.703 1.00 40.22 H new ATOM 0 HD21 LEU A 2 5.633 -3.096 0.261 1.00 44.43 H new ATOM 0 HD22 LEU A 2 4.820 -1.563 -0.135 1.00 44.43 H new ATOM 0 HD23 LEU A 2 5.018 -2.814 -1.385 1.00 44.43 H new ATOM 40 N PRO A 3 7.213 2.400 -2.130 1.00 11.24 N ATOM 41 CA PRO A 3 7.694 3.574 -2.865 1.00 35.31 C ATOM 42 C PRO A 3 8.253 3.210 -4.236 1.00 74.41 C ATOM 43 O PRO A 3 8.056 3.935 -5.211 1.00 41.41 O ATOM 44 CB PRO A 3 8.802 4.127 -1.965 1.00 73.43 C ATOM 45 CG PRO A 3 9.275 2.951 -1.182 1.00 2.54 C ATOM 46 CD PRO A 3 8.069 2.078 -0.975 1.00 73.03 C ATOM 0 HA PRO A 3 6.893 4.286 -3.065 1.00 35.31 H new ATOM 0 HB2 PRO A 3 9.610 4.562 -2.553 1.00 73.43 H new ATOM 0 HB3 PRO A 3 8.425 4.913 -1.311 1.00 73.43 H new ATOM 0 HG2 PRO A 3 10.058 2.414 -1.718 1.00 2.54 H new ATOM 0 HG3 PRO A 3 9.699 3.263 -0.228 1.00 2.54 H new ATOM 0 HD2 PRO A 3 8.336 1.021 -0.955 1.00 73.03 H new ATOM 0 HD3 PRO A 3 7.570 2.299 -0.031 1.00 73.03 H new ATOM 54 N LYS A 4 8.950 2.081 -4.305 1.00 21.22 N ATOM 55 CA LYS A 4 9.537 1.618 -5.557 1.00 12.40 C ATOM 56 C LYS A 4 8.452 1.301 -6.582 1.00 2.15 C ATOM 57 O LYS A 4 8.519 1.747 -7.728 1.00 33.35 O ATOM 58 CB LYS A 4 10.400 0.379 -5.312 1.00 64.13 C ATOM 59 CG LYS A 4 11.584 0.266 -6.258 1.00 74.30 C ATOM 60 CD LYS A 4 12.153 -1.143 -6.273 1.00 34.20 C ATOM 61 CE LYS A 4 11.322 -2.070 -7.147 1.00 64.44 C ATOM 62 NZ LYS A 4 11.738 -3.493 -6.998 1.00 54.32 N ATOM 0 H LYS A 4 9.122 1.469 -3.507 1.00 21.22 H new ATOM 0 HA LYS A 4 10.164 2.417 -5.953 1.00 12.40 H new ATOM 0 HB2 LYS A 4 10.766 0.399 -4.286 1.00 64.13 H new ATOM 0 HB3 LYS A 4 9.779 -0.511 -5.412 1.00 64.13 H new ATOM 0 HG2 LYS A 4 11.274 0.545 -7.265 1.00 74.30 H new ATOM 0 HG3 LYS A 4 12.360 0.970 -5.957 1.00 74.30 H new ATOM 0 HD2 LYS A 4 13.179 -1.118 -6.640 1.00 34.20 H new ATOM 0 HD3 LYS A 4 12.187 -1.534 -5.256 1.00 34.20 H new ATOM 0 HE2 LYS A 4 10.269 -1.970 -6.884 1.00 64.44 H new ATOM 0 HE3 LYS A 4 11.420 -1.770 -8.190 1.00 64.44 H new ATOM 0 HZ1 LYS A 4 11.148 -4.093 -7.609 1.00 54.32 H new ATOM 0 HZ2 LYS A 4 12.736 -3.594 -7.273 1.00 54.32 H new ATOM 0 HZ3 LYS A 4 11.621 -3.787 -6.007 1.00 54.32 H new ATOM 76 N ILE A 5 7.455 0.531 -6.161 1.00 73.41 N ATOM 77 CA ILE A 5 6.355 0.157 -7.042 1.00 22.21 C ATOM 78 C ILE A 5 5.450 1.350 -7.328 1.00 11.11 C ATOM 79 O ILE A 5 4.898 1.477 -8.422 1.00 44.10 O ATOM 80 CB ILE A 5 5.511 -0.980 -6.437 1.00 71.42 C ATOM 81 CG1 ILE A 5 4.965 -0.568 -5.069 1.00 4.35 C ATOM 82 CG2 ILE A 5 6.339 -2.251 -6.322 1.00 23.31 C ATOM 83 CD1 ILE A 5 3.592 0.063 -5.131 1.00 1.43 C ATOM 0 H ILE A 5 7.386 0.154 -5.216 1.00 73.41 H new ATOM 0 HA ILE A 5 6.801 -0.189 -7.974 1.00 22.21 H new ATOM 0 HB ILE A 5 4.668 -1.178 -7.099 1.00 71.42 H new ATOM 0 HG12 ILE A 5 4.924 -1.446 -4.424 1.00 4.35 H new ATOM 0 HG13 ILE A 5 5.658 0.135 -4.607 1.00 4.35 H new ATOM 0 HG21 ILE A 5 5.728 -3.045 -5.893 1.00 23.31 H new ATOM 0 HG22 ILE A 5 6.683 -2.552 -7.312 1.00 23.31 H new ATOM 0 HG23 ILE A 5 7.200 -2.067 -5.679 1.00 23.31 H new ATOM 0 HD11 ILE A 5 3.268 0.330 -4.125 1.00 1.43 H new ATOM 0 HD12 ILE A 5 3.631 0.960 -5.749 1.00 1.43 H new ATOM 0 HD13 ILE A 5 2.885 -0.645 -5.564 1.00 1.43 H new ATOM 95 N LEU A 6 5.302 2.224 -6.338 1.00 61.04 N ATOM 96 CA LEU A 6 4.465 3.410 -6.483 1.00 71.24 C ATOM 97 C LEU A 6 5.092 4.403 -7.456 1.00 51.41 C ATOM 98 O LEU A 6 4.446 4.851 -8.404 1.00 0.54 O ATOM 99 CB LEU A 6 4.250 4.076 -5.123 1.00 43.24 C ATOM 100 CG LEU A 6 3.302 5.276 -5.106 1.00 5.01 C ATOM 101 CD1 LEU A 6 4.000 6.515 -5.646 1.00 32.01 C ATOM 102 CD2 LEU A 6 2.046 4.975 -5.911 1.00 5.33 C ATOM 0 H LEU A 6 5.751 2.134 -5.426 1.00 61.04 H new ATOM 0 HA LEU A 6 3.501 3.098 -6.883 1.00 71.24 H new ATOM 0 HB2 LEU A 6 3.868 3.326 -4.430 1.00 43.24 H new ATOM 0 HB3 LEU A 6 5.219 4.398 -4.741 1.00 43.24 H new ATOM 0 HG LEU A 6 3.010 5.470 -4.074 1.00 5.01 H new ATOM 0 HD11 LEU A 6 3.310 7.359 -5.626 1.00 32.01 H new ATOM 0 HD12 LEU A 6 4.869 6.742 -5.028 1.00 32.01 H new ATOM 0 HD13 LEU A 6 4.322 6.333 -6.671 1.00 32.01 H new ATOM 0 HD21 LEU A 6 1.383 5.840 -5.888 1.00 5.33 H new ATOM 0 HD22 LEU A 6 2.319 4.755 -6.943 1.00 5.33 H new ATOM 0 HD23 LEU A 6 1.535 4.114 -5.480 1.00 5.33 H new ATOM 114 N ARG A 7 6.354 4.742 -7.216 1.00 65.12 N ATOM 115 CA ARG A 7 7.069 5.682 -8.072 1.00 22.44 C ATOM 116 C ARG A 7 6.961 5.273 -9.538 1.00 15.32 C ATOM 117 O ARG A 7 6.717 6.108 -10.410 1.00 20.32 O ATOM 118 CB ARG A 7 8.541 5.760 -7.661 1.00 13.52 C ATOM 119 CG ARG A 7 9.227 7.045 -8.097 1.00 32.14 C ATOM 120 CD ARG A 7 8.787 8.227 -7.247 1.00 43.10 C ATOM 121 NE ARG A 7 9.711 9.353 -7.356 1.00 22.10 N ATOM 122 CZ ARG A 7 9.720 10.381 -6.515 1.00 34.34 C ATOM 123 NH1 ARG A 7 8.859 10.424 -5.507 1.00 55.34 N ATOM 124 NH2 ARG A 7 10.591 11.368 -6.680 1.00 22.45 N ATOM 0 H ARG A 7 6.903 4.380 -6.436 1.00 65.12 H new ATOM 0 HA ARG A 7 6.612 6.664 -7.952 1.00 22.44 H new ATOM 0 HB2 ARG A 7 8.612 5.670 -6.577 1.00 13.52 H new ATOM 0 HB3 ARG A 7 9.074 4.910 -8.088 1.00 13.52 H new ATOM 0 HG2 ARG A 7 10.308 6.925 -8.023 1.00 32.14 H new ATOM 0 HG3 ARG A 7 8.999 7.243 -9.144 1.00 32.14 H new ATOM 0 HD2 ARG A 7 7.791 8.544 -7.555 1.00 43.10 H new ATOM 0 HD3 ARG A 7 8.715 7.917 -6.205 1.00 43.10 H new ATOM 0 HE ARG A 7 10.387 9.350 -8.120 1.00 22.10 H new ATOM 0 HH11 ARG A 7 8.188 9.667 -5.377 1.00 55.34 H new ATOM 0 HH12 ARG A 7 8.868 11.214 -4.862 1.00 55.34 H new ATOM 0 HH21 ARG A 7 11.255 11.338 -7.454 1.00 22.45 H new ATOM 0 HH22 ARG A 7 10.597 12.157 -6.033 1.00 22.45 H new ATOM 138 N LYS A 8 7.143 3.984 -9.803 1.00 2.15 N ATOM 139 CA LYS A 8 7.065 3.463 -11.162 1.00 43.22 C ATOM 140 C LYS A 8 5.780 3.918 -11.846 1.00 70.12 C ATOM 141 O LYS A 8 5.796 4.333 -13.005 1.00 63.14 O ATOM 142 CB LYS A 8 7.136 1.935 -11.149 1.00 74.55 C ATOM 143 CG LYS A 8 8.515 1.392 -10.817 1.00 72.24 C ATOM 144 CD LYS A 8 9.466 1.529 -11.994 1.00 61.53 C ATOM 145 CE LYS A 8 10.918 1.517 -11.542 1.00 21.45 C ATOM 146 NZ LYS A 8 11.407 0.134 -11.284 1.00 24.04 N ATOM 0 H LYS A 8 7.346 3.280 -9.093 1.00 2.15 H new ATOM 0 HA LYS A 8 7.913 3.855 -11.724 1.00 43.22 H new ATOM 0 HB2 LYS A 8 6.420 1.553 -10.422 1.00 74.55 H new ATOM 0 HB3 LYS A 8 6.832 1.557 -12.125 1.00 74.55 H new ATOM 0 HG2 LYS A 8 8.920 1.925 -9.957 1.00 72.24 H new ATOM 0 HG3 LYS A 8 8.435 0.343 -10.533 1.00 72.24 H new ATOM 0 HD2 LYS A 8 9.296 0.714 -12.697 1.00 61.53 H new ATOM 0 HD3 LYS A 8 9.257 2.457 -12.526 1.00 61.53 H new ATOM 0 HE2 LYS A 8 11.540 1.986 -12.305 1.00 21.45 H new ATOM 0 HE3 LYS A 8 11.021 2.114 -10.636 1.00 21.45 H new ATOM 0 HZ1 LYS A 8 12.400 0.168 -10.978 1.00 24.04 H new ATOM 0 HZ2 LYS A 8 10.830 -0.305 -10.538 1.00 24.04 H new ATOM 0 HZ3 LYS A 8 11.333 -0.429 -12.155 1.00 24.04 H new ATOM 160 N ILE A 9 4.669 3.838 -11.121 1.00 43.13 N ATOM 161 CA ILE A 9 3.376 4.244 -11.658 1.00 44.12 C ATOM 162 C ILE A 9 3.367 5.729 -12.005 1.00 60.13 C ATOM 163 O ILE A 9 2.846 6.131 -13.046 1.00 2.13 O ATOM 164 CB ILE A 9 2.237 3.954 -10.663 1.00 63.32 C ATOM 165 CG1 ILE A 9 2.272 2.487 -10.228 1.00 42.31 C ATOM 166 CG2 ILE A 9 0.891 4.296 -11.285 1.00 24.35 C ATOM 167 CD1 ILE A 9 2.086 1.513 -11.371 1.00 4.44 C ATOM 0 H ILE A 9 4.638 3.496 -10.161 1.00 43.13 H new ATOM 0 HA ILE A 9 3.213 3.660 -12.564 1.00 44.12 H new ATOM 0 HB ILE A 9 2.377 4.578 -9.781 1.00 63.32 H new ATOM 0 HG12 ILE A 9 3.225 2.284 -9.740 1.00 42.31 H new ATOM 0 HG13 ILE A 9 1.491 2.318 -9.486 1.00 42.31 H new ATOM 0 HG21 ILE A 9 0.096 4.086 -10.570 1.00 24.35 H new ATOM 0 HG22 ILE A 9 0.871 5.353 -11.550 1.00 24.35 H new ATOM 0 HG23 ILE A 9 0.741 3.694 -12.182 1.00 24.35 H new ATOM 0 HD11 ILE A 9 2.122 0.493 -10.989 1.00 4.44 H new ATOM 0 HD12 ILE A 9 1.121 1.689 -11.846 1.00 4.44 H new ATOM 0 HD13 ILE A 9 2.881 1.655 -12.103 1.00 4.44 H new ATOM 179 N VAL A 10 3.949 6.540 -11.127 1.00 54.03 N ATOM 180 CA VAL A 10 4.010 7.981 -11.342 1.00 23.13 C ATOM 181 C VAL A 10 4.737 8.313 -12.640 1.00 61.31 C ATOM 182 O VAL A 10 4.228 9.061 -13.475 1.00 31.23 O ATOM 183 CB VAL A 10 4.718 8.692 -10.174 1.00 4.45 C ATOM 184 CG1 VAL A 10 4.680 10.201 -10.365 1.00 34.15 C ATOM 185 CG2 VAL A 10 4.085 8.298 -8.848 1.00 3.13 C ATOM 0 H VAL A 10 4.385 6.224 -10.261 1.00 54.03 H new ATOM 0 HA VAL A 10 2.981 8.336 -11.405 1.00 23.13 H new ATOM 0 HB VAL A 10 5.762 8.378 -10.160 1.00 4.45 H new ATOM 0 HG11 VAL A 10 5.185 10.686 -9.530 1.00 34.15 H new ATOM 0 HG12 VAL A 10 5.184 10.463 -11.295 1.00 34.15 H new ATOM 0 HG13 VAL A 10 3.644 10.536 -10.407 1.00 34.15 H new ATOM 0 HG21 VAL A 10 4.598 8.810 -8.034 1.00 3.13 H new ATOM 0 HG22 VAL A 10 3.032 8.581 -8.849 1.00 3.13 H new ATOM 0 HG23 VAL A 10 4.170 7.220 -8.710 1.00 3.13 H new ATOM 195 N ARG A 11 5.930 7.751 -12.804 1.00 62.31 N ATOM 196 CA ARG A 11 6.728 7.987 -14.001 1.00 42.41 C ATOM 197 C ARG A 11 5.923 7.682 -15.261 1.00 31.54 C ATOM 198 O ARG A 11 5.819 8.515 -16.160 1.00 60.44 O ATOM 199 CB ARG A 11 7.995 7.131 -13.973 1.00 24.13 C ATOM 200 CG ARG A 11 9.133 7.699 -14.806 1.00 30.43 C ATOM 201 CD ARG A 11 9.805 8.869 -14.106 1.00 5.40 C ATOM 202 NE ARG A 11 10.961 9.362 -14.851 1.00 22.31 N ATOM 203 CZ ARG A 11 10.869 10.180 -15.893 1.00 64.23 C ATOM 204 NH1 ARG A 11 9.682 10.596 -16.311 1.00 71.44 N ATOM 205 NH2 ARG A 11 11.967 10.584 -16.519 1.00 42.35 N ATOM 0 H ARG A 11 6.365 7.129 -12.123 1.00 62.31 H new ATOM 0 HA ARG A 11 7.010 9.040 -14.017 1.00 42.41 H new ATOM 0 HB2 ARG A 11 8.329 7.025 -12.941 1.00 24.13 H new ATOM 0 HB3 ARG A 11 7.756 6.131 -14.334 1.00 24.13 H new ATOM 0 HG2 ARG A 11 9.869 6.918 -15.000 1.00 30.43 H new ATOM 0 HG3 ARG A 11 8.750 8.024 -15.774 1.00 30.43 H new ATOM 0 HD2 ARG A 11 9.085 9.677 -13.978 1.00 5.40 H new ATOM 0 HD3 ARG A 11 10.120 8.562 -13.109 1.00 5.40 H new ATOM 0 HE ARG A 11 11.890 9.061 -14.555 1.00 22.31 H new ATOM 0 HH11 ARG A 11 8.836 10.288 -15.832 1.00 71.44 H new ATOM 0 HH12 ARG A 11 9.615 11.224 -17.112 1.00 71.44 H new ATOM 0 HH21 ARG A 11 12.882 10.266 -16.200 1.00 42.35 H new ATOM 0 HH22 ARG A 11 11.896 11.212 -17.319 1.00 42.35 H new ATOM 219 N ALA A 12 5.355 6.481 -15.317 1.00 4.11 N ATOM 220 CA ALA A 12 4.559 6.066 -16.465 1.00 35.14 C ATOM 221 C ALA A 12 3.372 7.000 -16.676 1.00 42.32 C ATOM 222 O ALA A 12 3.114 7.450 -17.794 1.00 22.33 O ATOM 223 CB ALA A 12 4.079 4.633 -16.284 1.00 12.45 C ATOM 0 H ALA A 12 5.432 5.779 -14.581 1.00 4.11 H new ATOM 0 HA ALA A 12 5.191 6.117 -17.352 1.00 35.14 H new ATOM 0 HB1 ALA A 12 3.486 4.336 -17.149 1.00 12.45 H new ATOM 0 HB2 ALA A 12 4.939 3.970 -16.189 1.00 12.45 H new ATOM 0 HB3 ALA A 12 3.468 4.565 -15.384 1.00 12.45 H new ATOM 229 N LEU A 13 2.653 7.289 -15.597 1.00 73.24 N ATOM 230 CA LEU A 13 1.492 8.170 -15.665 1.00 41.10 C ATOM 231 C LEU A 13 1.871 9.526 -16.252 1.00 62.23 C ATOM 232 O LEU A 13 2.936 10.067 -15.955 1.00 21.41 O ATOM 233 CB LEU A 13 0.886 8.356 -14.273 1.00 4.03 C ATOM 234 CG LEU A 13 -0.177 7.337 -13.862 1.00 13.20 C ATOM 235 CD1 LEU A 13 -0.431 7.405 -12.364 1.00 52.21 C ATOM 236 CD2 LEU A 13 -1.467 7.572 -14.635 1.00 31.04 C ATOM 0 H LEU A 13 2.853 6.926 -14.665 1.00 73.24 H new ATOM 0 HA LEU A 13 0.753 7.706 -16.318 1.00 41.10 H new ATOM 0 HB2 LEU A 13 1.693 8.325 -13.540 1.00 4.03 H new ATOM 0 HB3 LEU A 13 0.446 9.352 -14.220 1.00 4.03 H new ATOM 0 HG LEU A 13 0.191 6.339 -14.102 1.00 13.20 H new ATOM 0 HD11 LEU A 13 -1.190 6.673 -12.090 1.00 52.21 H new ATOM 0 HD12 LEU A 13 0.493 7.187 -11.828 1.00 52.21 H new ATOM 0 HD13 LEU A 13 -0.778 8.404 -12.099 1.00 52.21 H new ATOM 0 HD21 LEU A 13 -2.213 6.838 -14.330 1.00 31.04 H new ATOM 0 HD22 LEU A 13 -1.839 8.575 -14.426 1.00 31.04 H new ATOM 0 HD23 LEU A 13 -1.275 7.471 -15.703 1.00 31.04 H new TER 248 LEU A 13