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+ -153:sc= 0.815 (180deg=-0.00301) 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 180:sc= 0.0343 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.534 -0.708 0.829 1.00 51.01 N ATOM 2 CA VAL A 1 2.334 -0.947 -0.366 1.00 43.11 C ATOM 3 C VAL A 1 3.379 0.148 -0.556 1.00 35.41 C ATOM 4 O VAL A 1 4.554 -0.135 -0.787 1.00 13.00 O ATOM 5 CB VAL A 1 1.452 -1.024 -1.626 1.00 43.24 C ATOM 6 CG1 VAL A 1 2.300 -1.320 -2.854 1.00 52.03 C ATOM 7 CG2 VAL A 1 0.366 -2.074 -1.452 1.00 73.14 C ATOM 0 H1 VAL A 1 1.178 -1.614 1.195 1.00 51.01 H new ATOM 0 H2 VAL A 1 2.121 -0.248 1.554 1.00 51.01 H new ATOM 0 H3 VAL A 1 0.731 -0.091 0.592 1.00 51.01 H new ATOM 0 HA VAL A 1 2.836 -1.904 -0.224 1.00 43.11 H new ATOM 0 HB VAL A 1 0.970 -0.057 -1.771 1.00 43.24 H new ATOM 0 HG11 VAL A 1 1.660 -1.371 -3.735 1.00 52.03 H new ATOM 0 HG12 VAL A 1 3.037 -0.528 -2.987 1.00 52.03 H new ATOM 0 HG13 VAL A 1 2.811 -2.273 -2.722 1.00 52.03 H new ATOM 0 HG21 VAL A 1 -0.248 -2.115 -2.352 1.00 73.14 H new ATOM 0 HG22 VAL A 1 0.825 -3.048 -1.281 1.00 73.14 H new ATOM 0 HG23 VAL A 1 -0.259 -1.813 -0.598 1.00 73.14 H new ATOM 17 N ALA A 2 2.941 1.399 -0.456 1.00 62.33 N ATOM 18 CA ALA A 2 3.839 2.536 -0.614 1.00 55.44 C ATOM 19 C ALA A 2 3.853 3.403 0.640 1.00 20.35 C ATOM 20 O ALA A 2 4.301 2.968 1.701 1.00 24.43 O ATOM 21 CB ALA A 2 3.433 3.364 -1.825 1.00 11.21 C ATOM 0 H ALA A 2 1.971 1.650 -0.266 1.00 62.33 H new ATOM 0 HA ALA A 2 4.847 2.152 -0.770 1.00 55.44 H new ATOM 0 HB1 ALA A 2 4.112 4.210 -1.931 1.00 11.21 H new ATOM 0 HB2 ALA A 2 3.481 2.745 -2.721 1.00 11.21 H new ATOM 0 HB3 ALA A 2 2.415 3.730 -1.691 1.00 11.21 H new ATOM 27 N ARG A 3 3.361 4.630 0.512 1.00 14.41 N ATOM 28 CA ARG A 3 3.319 5.558 1.636 1.00 50.31 C ATOM 29 C ARG A 3 1.891 6.024 1.904 1.00 51.13 C ATOM 30 O ARG A 3 1.522 6.305 3.043 1.00 1.02 O ATOM 31 CB ARG A 3 4.218 6.765 1.361 1.00 14.54 C ATOM 32 CG ARG A 3 3.885 7.490 0.067 1.00 4.45 C ATOM 33 CD ARG A 3 3.099 8.765 0.329 1.00 11.33 C ATOM 34 NE ARG A 3 2.266 9.139 -0.811 1.00 63.31 N ATOM 35 CZ ARG A 3 2.737 9.736 -1.900 1.00 52.40 C ATOM 36 NH1 ARG A 3 4.027 10.027 -1.996 1.00 70.40 N ATOM 37 NH2 ARG A 3 1.916 10.045 -2.896 1.00 62.31 N ATOM 0 H ARG A 3 2.986 5.005 -0.359 1.00 14.41 H new ATOM 0 HA ARG A 3 3.684 5.035 2.520 1.00 50.31 H new ATOM 0 HB2 ARG A 3 4.135 7.466 2.192 1.00 14.54 H new ATOM 0 HB3 ARG A 3 5.256 6.434 1.325 1.00 14.54 H new ATOM 0 HG2 ARG A 3 4.806 7.732 -0.463 1.00 4.45 H new ATOM 0 HG3 ARG A 3 3.307 6.832 -0.582 1.00 4.45 H new ATOM 0 HD2 ARG A 3 2.470 8.629 1.208 1.00 11.33 H new ATOM 0 HD3 ARG A 3 3.790 9.577 0.555 1.00 11.33 H new ATOM 0 HE ARG A 3 1.268 8.930 -0.769 1.00 63.31 H new ATOM 0 HH11 ARG A 3 4.661 9.792 -1.232 1.00 70.40 H new ATOM 0 HH12 ARG A 3 4.385 10.485 -2.834 1.00 70.40 H new ATOM 0 HH21 ARG A 3 0.923 9.824 -2.825 1.00 62.31 H new ATOM 0 HH22 ARG A 3 2.278 10.503 -3.732 1.00 62.31 H new ATOM 51 N GLY A 4 1.091 6.104 0.844 1.00 2.13 N ATOM 52 CA GLY A 4 -0.287 6.537 0.986 1.00 63.10 C ATOM 53 C GLY A 4 -1.145 5.514 1.703 1.00 60.31 C ATOM 54 O GLY A 4 -2.305 5.779 2.019 1.00 62.12 O ATOM 0 H GLY A 4 1.373 5.877 -0.110 1.00 2.13 H new ATOM 0 HA2 GLY A 4 -0.314 7.478 1.535 1.00 63.10 H new ATOM 0 HA3 GLY A 4 -0.707 6.731 -0.001 1.00 63.10 H new ATOM 58 N TRP A 5 -0.575 4.342 1.959 1.00 75.42 N ATOM 59 CA TRP A 5 -1.298 3.274 2.642 1.00 44.14 C ATOM 60 C TRP A 5 -1.372 3.540 4.141 1.00 22.31 C ATOM 61 O TRP A 5 -1.298 2.615 4.950 1.00 22.33 O ATOM 62 CB TRP A 5 -0.622 1.927 2.383 1.00 62.44 C ATOM 63 CG TRP A 5 -1.041 1.290 1.092 1.00 34.24 C ATOM 64 CD1 TRP A 5 -1.762 0.140 0.942 1.00 32.44 C ATOM 65 CD2 TRP A 5 -0.764 1.767 -0.229 1.00 22.23 C ATOM 66 NE1 TRP A 5 -1.949 -0.127 -0.392 1.00 74.34 N ATOM 67 CE2 TRP A 5 -1.347 0.856 -1.131 1.00 54.45 C ATOM 68 CE3 TRP A 5 -0.081 2.875 -0.737 1.00 11.11 C ATOM 69 CZ2 TRP A 5 -1.266 1.022 -2.512 1.00 35.24 C ATOM 70 CZ3 TRP A 5 -0.001 3.038 -2.107 1.00 35.31 C ATOM 71 CH2 TRP A 5 -0.592 2.116 -2.981 1.00 61.25 C ATOM 0 H TRP A 5 0.384 4.107 1.705 1.00 75.42 H new ATOM 0 HA TRP A 5 -2.313 3.245 2.247 1.00 44.14 H new ATOM 0 HB2 TRP A 5 0.459 2.066 2.377 1.00 62.44 H new ATOM 0 HB3 TRP A 5 -0.851 1.249 3.205 1.00 62.44 H new ATOM 0 HD1 TRP A 5 -2.131 -0.470 1.753 1.00 32.44 H new ATOM 0 HE1 TRP A 5 -2.454 -0.928 -0.771 1.00 74.34 H new ATOM 0 HE3 TRP A 5 0.376 3.591 -0.071 1.00 11.11 H new ATOM 0 HZ2 TRP A 5 -1.719 0.312 -3.188 1.00 35.24 H new ATOM 0 HZ3 TRP A 5 0.526 3.890 -2.511 1.00 35.31 H new ATOM 0 HH2 TRP A 5 -0.514 2.272 -4.047 1.00 61.25 H new ATOM 82 N LYS A 6 -1.519 4.809 4.506 1.00 23.33 N ATOM 83 CA LYS A 6 -1.605 5.197 5.909 1.00 24.32 C ATOM 84 C LYS A 6 -2.894 5.963 6.184 1.00 55.33 C ATOM 85 O LYS A 6 -3.873 5.396 6.671 1.00 44.40 O ATOM 86 CB LYS A 6 -0.397 6.053 6.298 1.00 53.23 C ATOM 87 CG LYS A 6 0.792 5.243 6.783 1.00 43.02 C ATOM 88 CD LYS A 6 1.800 5.011 5.670 1.00 61.35 C ATOM 89 CE LYS A 6 2.954 4.136 6.136 1.00 41.52 C ATOM 90 NZ LYS A 6 2.969 2.820 5.440 1.00 33.12 N ATOM 0 H LYS A 6 -1.581 5.587 3.849 1.00 23.33 H new ATOM 0 HA LYS A 6 -1.608 4.289 6.511 1.00 24.32 H new ATOM 0 HB2 LYS A 6 -0.093 6.649 5.438 1.00 53.23 H new ATOM 0 HB3 LYS A 6 -0.694 6.751 7.081 1.00 53.23 H new ATOM 0 HG2 LYS A 6 1.275 5.764 7.610 1.00 43.02 H new ATOM 0 HG3 LYS A 6 0.447 4.284 7.168 1.00 43.02 H new ATOM 0 HD2 LYS A 6 1.304 4.540 4.821 1.00 61.35 H new ATOM 0 HD3 LYS A 6 2.186 5.969 5.322 1.00 61.35 H new ATOM 0 HE2 LYS A 6 3.897 4.653 5.956 1.00 41.52 H new ATOM 0 HE3 LYS A 6 2.878 3.977 7.212 1.00 41.52 H new ATOM 0 HZ1 LYS A 6 3.770 2.254 5.785 1.00 33.12 H new ATOM 0 HZ2 LYS A 6 2.080 2.316 5.632 1.00 33.12 H new ATOM 0 HZ3 LYS A 6 3.068 2.970 4.416 1.00 33.12 H new ATOM 104 N ARG A 7 -2.889 7.254 5.867 1.00 74.14 N ATOM 105 CA ARG A 7 -4.059 8.097 6.079 1.00 53.40 C ATOM 106 C ARG A 7 -4.996 8.041 4.876 1.00 72.41 C ATOM 107 O ARG A 7 -6.012 7.346 4.899 1.00 75.23 O ATOM 108 CB ARG A 7 -3.632 9.543 6.338 1.00 2.21 C ATOM 109 CG ARG A 7 -3.250 9.816 7.784 1.00 72.31 C ATOM 110 CD ARG A 7 -1.882 10.473 7.885 1.00 75.52 C ATOM 111 NE ARG A 7 -1.382 10.486 9.257 1.00 42.44 N ATOM 112 CZ ARG A 7 -0.272 11.115 9.628 1.00 51.44 C ATOM 113 NH1 ARG A 7 0.448 11.778 8.734 1.00 44.53 N ATOM 114 NH2 ARG A 7 0.119 11.082 10.895 1.00 14.12 N ATOM 0 H ARG A 7 -2.088 7.738 5.463 1.00 74.14 H new ATOM 0 HA ARG A 7 -4.593 7.720 6.951 1.00 53.40 H new ATOM 0 HB2 ARG A 7 -2.785 9.783 5.696 1.00 2.21 H new ATOM 0 HB3 ARG A 7 -4.446 10.210 6.054 1.00 2.21 H new ATOM 0 HG2 ARG A 7 -3.999 10.461 8.244 1.00 72.31 H new ATOM 0 HG3 ARG A 7 -3.248 8.881 8.344 1.00 72.31 H new ATOM 0 HD2 ARG A 7 -1.176 9.941 7.247 1.00 75.52 H new ATOM 0 HD3 ARG A 7 -1.942 11.495 7.511 1.00 75.52 H new ATOM 0 HE ARG A 7 -1.914 9.985 9.969 1.00 42.44 H new ATOM 0 HH11 ARG A 7 0.150 11.806 7.759 1.00 44.53 H new ATOM 0 HH12 ARG A 7 1.300 12.260 9.021 1.00 44.53 H new ATOM 0 HH21 ARG A 7 -0.433 10.573 11.586 1.00 14.12 H new ATOM 0 HH22 ARG A 7 0.971 11.565 11.178 1.00 14.12 H new ATOM 128 N LYS A 8 -4.648 8.776 3.826 1.00 43.50 N ATOM 129 CA LYS A 8 -5.456 8.810 2.613 1.00 43.43 C ATOM 130 C LYS A 8 -5.257 7.541 1.791 1.00 65.03 C ATOM 131 O LYS A 8 -4.918 7.603 0.608 1.00 23.22 O ATOM 132 CB LYS A 8 -5.098 10.037 1.771 1.00 45.21 C ATOM 133 CG LYS A 8 -4.981 11.317 2.580 1.00 4.13 C ATOM 134 CD LYS A 8 -6.340 11.804 3.053 1.00 52.45 C ATOM 135 CE LYS A 8 -7.008 12.688 2.011 1.00 52.45 C ATOM 136 NZ LYS A 8 -8.448 12.351 1.838 1.00 72.34 N ATOM 0 H LYS A 8 -3.810 9.357 3.790 1.00 43.50 H new ATOM 0 HA LYS A 8 -6.504 8.871 2.906 1.00 43.43 H new ATOM 0 HB2 LYS A 8 -4.153 9.853 1.259 1.00 45.21 H new ATOM 0 HB3 LYS A 8 -5.857 10.172 1.000 1.00 45.21 H new ATOM 0 HG2 LYS A 8 -4.335 11.146 3.441 1.00 4.13 H new ATOM 0 HG3 LYS A 8 -4.507 12.089 1.974 1.00 4.13 H new ATOM 0 HD2 LYS A 8 -6.979 10.948 3.270 1.00 52.45 H new ATOM 0 HD3 LYS A 8 -6.225 12.360 3.984 1.00 52.45 H new ATOM 0 HE2 LYS A 8 -6.913 13.733 2.306 1.00 52.45 H new ATOM 0 HE3 LYS A 8 -6.492 12.578 1.057 1.00 52.45 H new ATOM 0 HZ1 LYS A 8 -8.867 12.976 1.120 1.00 72.34 H new ATOM 0 HZ2 LYS A 8 -8.539 11.361 1.532 1.00 72.34 H new ATOM 0 HZ3 LYS A 8 -8.946 12.480 2.742 1.00 72.34 H new ATOM 150 N CYS A 9 -5.470 6.393 2.423 1.00 31.42 N ATOM 151 CA CYS A 9 -5.315 5.108 1.750 1.00 45.24 C ATOM 152 C CYS A 9 -5.901 5.158 0.342 1.00 24.13 C ATOM 153 O CYS A 9 -7.114 5.088 0.146 1.00 60.22 O ATOM 154 CB CYS A 9 -5.990 4.000 2.558 1.00 75.22 C ATOM 155 SG CYS A 9 -7.600 4.460 3.240 1.00 55.32 S ATOM 0 H CYS A 9 -5.751 6.325 3.401 1.00 31.42 H new ATOM 0 HA CYS A 9 -4.249 4.892 1.673 1.00 45.24 H new ATOM 0 HB2 CYS A 9 -6.114 3.124 1.921 1.00 75.22 H new ATOM 0 HB3 CYS A 9 -5.331 3.708 3.376 1.00 75.22 H new ATOM 0 HG CYS A 9 -8.092 3.457 3.905 1.00 55.32 H new ATOM 161 N PRO A 10 -5.020 5.283 -0.662 1.00 0.55 N ATOM 162 CA PRO A 10 -5.427 5.347 -2.068 1.00 70.34 C ATOM 163 C PRO A 10 -5.965 4.013 -2.577 1.00 10.53 C ATOM 164 O PRO A 10 -6.906 3.974 -3.371 1.00 1.13 O ATOM 165 CB PRO A 10 -4.131 5.713 -2.796 1.00 53.04 C ATOM 166 CG PRO A 10 -3.044 5.221 -1.905 1.00 62.21 C ATOM 167 CD PRO A 10 -3.559 5.373 -0.501 1.00 20.24 C ATOM 0 HA PRO A 10 -6.237 6.059 -2.226 1.00 70.34 H new ATOM 0 HB2 PRO A 10 -4.082 5.242 -3.778 1.00 53.04 H new ATOM 0 HB3 PRO A 10 -4.056 6.789 -2.955 1.00 53.04 H new ATOM 0 HG2 PRO A 10 -2.803 4.180 -2.122 1.00 62.21 H new ATOM 0 HG3 PRO A 10 -2.130 5.797 -2.050 1.00 62.21 H new ATOM 0 HD2 PRO A 10 -3.178 4.589 0.154 1.00 20.24 H new ATOM 0 HD3 PRO A 10 -3.261 6.326 -0.065 1.00 20.24 H new ATOM 175 N LEU A 11 -5.363 2.923 -2.114 1.00 52.24 N ATOM 176 CA LEU A 11 -5.783 1.587 -2.522 1.00 64.31 C ATOM 177 C LEU A 11 -6.148 0.737 -1.309 1.00 50.02 C ATOM 178 O LEU A 11 -7.063 -0.085 -1.367 1.00 2.12 O ATOM 179 CB LEU A 11 -4.671 0.904 -3.321 1.00 75.34 C ATOM 180 CG LEU A 11 -4.838 -0.598 -3.555 1.00 34.23 C ATOM 181 CD1 LEU A 11 -4.155 -1.017 -4.847 1.00 53.23 C ATOM 182 CD2 LEU A 11 -4.283 -1.386 -2.377 1.00 14.22 C ATOM 0 H LEU A 11 -4.583 2.938 -1.457 1.00 52.24 H new ATOM 0 HA LEU A 11 -6.667 1.687 -3.152 1.00 64.31 H new ATOM 0 HB2 LEU A 11 -4.593 1.396 -4.291 1.00 75.34 H new ATOM 0 HB3 LEU A 11 -3.726 1.068 -2.803 1.00 75.34 H new ATOM 0 HG LEU A 11 -5.902 -0.816 -3.644 1.00 34.23 H new ATOM 0 HD11 LEU A 11 -4.285 -2.089 -4.996 1.00 53.23 H new ATOM 0 HD12 LEU A 11 -4.598 -0.478 -5.684 1.00 53.23 H new ATOM 0 HD13 LEU A 11 -3.092 -0.785 -4.788 1.00 53.23 H new ATOM 0 HD21 LEU A 11 -4.410 -2.453 -2.561 1.00 14.22 H new ATOM 0 HD22 LEU A 11 -3.223 -1.162 -2.257 1.00 14.22 H new ATOM 0 HD23 LEU A 11 -4.818 -1.108 -1.469 1.00 14.22 H new ATOM 194 N PHE A 12 -5.428 0.942 -0.211 1.00 15.30 N ATOM 195 CA PHE A 12 -5.678 0.196 1.017 1.00 44.02 C ATOM 196 C PHE A 12 -7.175 0.009 1.245 1.00 23.41 C ATOM 197 O PHE A 12 -7.659 -1.115 1.372 1.00 65.34 O ATOM 198 CB PHE A 12 -5.054 0.918 2.213 1.00 14.31 C ATOM 199 CG PHE A 12 -4.309 0.004 3.143 1.00 44.50 C ATOM 200 CD1 PHE A 12 -4.717 -1.307 3.322 1.00 34.30 C ATOM 201 CD2 PHE A 12 -3.198 0.457 3.838 1.00 74.14 C ATOM 202 CE1 PHE A 12 -4.033 -2.150 4.178 1.00 53.13 C ATOM 203 CE2 PHE A 12 -2.510 -0.381 4.694 1.00 30.34 C ATOM 204 CZ PHE A 12 -2.928 -1.687 4.864 1.00 44.32 C ATOM 0 H PHE A 12 -4.667 1.618 -0.146 1.00 15.30 H new ATOM 0 HA PHE A 12 -5.219 -0.787 0.915 1.00 44.02 H new ATOM 0 HB2 PHE A 12 -4.372 1.686 1.848 1.00 14.31 H new ATOM 0 HB3 PHE A 12 -5.840 1.428 2.770 1.00 14.31 H new ATOM 0 HD1 PHE A 12 -5.580 -1.675 2.787 1.00 34.30 H new ATOM 0 HD2 PHE A 12 -2.867 1.477 3.709 1.00 74.14 H new ATOM 0 HE1 PHE A 12 -4.363 -3.170 4.310 1.00 53.13 H new ATOM 0 HE2 PHE A 12 -1.646 -0.016 5.230 1.00 30.34 H new ATOM 0 HZ PHE A 12 -2.391 -2.344 5.532 1.00 44.32 H new ATOM 214 N GLY A 13 -7.903 1.120 1.297 1.00 31.22 N ATOM 215 CA GLY A 13 -9.337 1.057 1.511 1.00 52.31 C ATOM 216 C GLY A 13 -10.120 1.694 0.380 1.00 52.11 C ATOM 217 O GLY A 13 -11.156 2.320 0.607 1.00 60.23 O ATOM 0 H GLY A 13 -7.526 2.062 1.195 1.00 31.22 H new ATOM 0 HA2 GLY A 13 -9.640 0.015 1.617 1.00 52.31 H new ATOM 0 HA3 GLY A 13 -9.584 1.558 2.447 1.00 52.31 H new ATOM 221 N LYS A 14 -9.624 1.537 -0.843 1.00 35.42 N ATOM 222 CA LYS A 14 -10.283 2.101 -2.015 1.00 35.23 C ATOM 223 C LYS A 14 -11.796 1.930 -1.923 1.00 15.52 C ATOM 224 O LYS A 14 -12.553 2.868 -2.173 1.00 3.00 O ATOM 225 CB LYS A 14 -9.761 1.434 -3.289 1.00 40.54 C ATOM 226 CG LYS A 14 -9.490 2.412 -4.420 1.00 13.22 C ATOM 227 CD LYS A 14 -8.598 1.799 -5.486 1.00 32.10 C ATOM 228 CE LYS A 14 -8.010 2.863 -6.400 1.00 23.21 C ATOM 229 NZ LYS A 14 -8.511 2.734 -7.796 1.00 61.52 N ATOM 0 H LYS A 14 -8.767 1.023 -1.048 1.00 35.42 H new ATOM 0 HA LYS A 14 -10.057 3.167 -2.051 1.00 35.23 H new ATOM 0 HB2 LYS A 14 -8.842 0.896 -3.057 1.00 40.54 H new ATOM 0 HB3 LYS A 14 -10.487 0.694 -3.626 1.00 40.54 H new ATOM 0 HG2 LYS A 14 -10.434 2.722 -4.868 1.00 13.22 H new ATOM 0 HG3 LYS A 14 -9.017 3.309 -4.021 1.00 13.22 H new ATOM 0 HD2 LYS A 14 -7.792 1.241 -5.010 1.00 32.10 H new ATOM 0 HD3 LYS A 14 -9.173 1.087 -6.078 1.00 32.10 H new ATOM 0 HE2 LYS A 14 -8.260 3.851 -6.014 1.00 23.21 H new ATOM 0 HE3 LYS A 14 -6.923 2.785 -6.396 1.00 23.21 H new ATOM 0 HZ1 LYS A 14 -8.087 3.477 -8.387 1.00 61.52 H new ATOM 0 HZ2 LYS A 14 -8.251 1.801 -8.173 1.00 61.52 H new ATOM 0 HZ3 LYS A 14 -9.546 2.834 -7.804 1.00 61.52 H new