USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 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= -0.0738 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.711 -1.808 -1.950 1.00 3.45 N ATOM 18 CA ALA A 2 -0.134 -2.413 -2.971 1.00 15.04 C ATOM 19 C ALA A 2 -1.606 -2.346 -2.575 1.00 63.41 C ATOM 20 O ALA A 2 -2.005 -2.882 -1.541 1.00 10.10 O ATOM 21 CB ALA A 2 0.284 -3.855 -3.215 1.00 74.41 C ATOM 0 HA ALA A 2 -0.007 -1.848 -3.895 1.00 15.04 H new ATOM 0 HB1 ALA A 2 -0.356 -4.295 -3.980 1.00 74.41 H new ATOM 0 HB2 ALA A 2 1.321 -3.882 -3.550 1.00 74.41 H new ATOM 0 HB3 ALA A 2 0.187 -4.423 -2.290 1.00 74.41 H new ATOM 27 N ARG A 3 -2.407 -1.686 -3.404 1.00 52.50 N ATOM 28 CA ARG A 3 -3.834 -1.548 -3.139 1.00 52.42 C ATOM 29 C ARG A 3 -4.470 -2.907 -2.865 1.00 32.20 C ATOM 30 O ARG A 3 -5.444 -3.010 -2.120 1.00 5.34 O ATOM 31 CB ARG A 3 -4.532 -0.876 -4.323 1.00 43.24 C ATOM 32 CG ARG A 3 -4.753 -1.804 -5.506 1.00 61.15 C ATOM 33 CD ARG A 3 -3.447 -2.120 -6.219 1.00 1.23 C ATOM 34 NE ARG A 3 -3.626 -2.240 -7.663 1.00 74.50 N ATOM 35 CZ ARG A 3 -2.689 -2.701 -8.484 1.00 52.31 C ATOM 36 NH1 ARG A 3 -1.513 -3.082 -8.006 1.00 1.14 N ATOM 37 NH2 ARG A 3 -2.928 -2.781 -9.787 1.00 2.31 N ATOM 0 H ARG A 3 -2.092 -1.238 -4.265 1.00 52.50 H new ATOM 0 HA ARG A 3 -3.954 -0.924 -2.253 1.00 52.42 H new ATOM 0 HB2 ARG A 3 -5.495 -0.486 -3.993 1.00 43.24 H new ATOM 0 HB3 ARG A 3 -3.937 -0.022 -4.648 1.00 43.24 H new ATOM 0 HG2 ARG A 3 -5.214 -2.730 -5.162 1.00 61.15 H new ATOM 0 HG3 ARG A 3 -5.449 -1.342 -6.207 1.00 61.15 H new ATOM 0 HD2 ARG A 3 -2.720 -1.336 -6.008 1.00 1.23 H new ATOM 0 HD3 ARG A 3 -3.036 -3.050 -5.826 1.00 1.23 H new ATOM 0 HE ARG A 3 -4.520 -1.954 -8.063 1.00 74.50 H new ATOM 0 HH11 ARG A 3 -1.325 -3.022 -7.005 1.00 1.14 H new ATOM 0 HH12 ARG A 3 -0.796 -3.436 -8.639 1.00 1.14 H new ATOM 0 HH21 ARG A 3 -3.832 -2.488 -10.159 1.00 2.31 H new ATOM 0 HH22 ARG A 3 -2.208 -3.135 -10.417 1.00 2.31 H new ATOM 51 N GLY A 4 -3.913 -3.949 -3.474 1.00 64.50 N ATOM 52 CA GLY A 4 -4.439 -5.289 -3.284 1.00 3.55 C ATOM 53 C GLY A 4 -3.472 -6.191 -2.542 1.00 73.14 C ATOM 54 O GLY A 4 -2.507 -6.688 -3.123 1.00 51.40 O ATOM 0 H GLY A 4 -3.107 -3.890 -4.096 1.00 64.50 H new ATOM 0 HA2 GLY A 4 -5.376 -5.233 -2.731 1.00 3.55 H new ATOM 0 HA3 GLY A 4 -4.668 -5.727 -4.255 1.00 3.55 H new ATOM 58 N TRP A 5 -3.731 -6.403 -1.257 1.00 44.41 N ATOM 59 CA TRP A 5 -2.874 -7.250 -0.435 1.00 74.41 C ATOM 60 C TRP A 5 -3.669 -8.402 0.170 1.00 20.33 C ATOM 61 O TRP A 5 -3.637 -9.525 -0.334 1.00 42.13 O ATOM 62 CB TRP A 5 -2.221 -6.426 0.675 1.00 22.34 C ATOM 63 CG TRP A 5 -0.935 -5.780 0.257 1.00 23.21 C ATOM 64 CD1 TRP A 5 -0.546 -4.494 0.501 1.00 13.14 C ATOM 65 CD2 TRP A 5 0.130 -6.390 -0.480 1.00 44.12 C ATOM 66 NE1 TRP A 5 0.696 -4.267 -0.040 1.00 21.21 N ATOM 67 CE2 TRP A 5 1.133 -5.415 -0.647 1.00 3.23 C ATOM 68 CE3 TRP A 5 0.336 -7.665 -1.014 1.00 55.12 C ATOM 69 CZ2 TRP A 5 2.320 -5.677 -1.325 1.00 44.34 C ATOM 70 CZ3 TRP A 5 1.514 -7.923 -1.688 1.00 21.11 C ATOM 71 CH2 TRP A 5 2.495 -6.933 -1.838 1.00 73.51 C ATOM 0 H TRP A 5 -4.527 -6.001 -0.762 1.00 44.41 H new ATOM 0 HA TRP A 5 -2.095 -7.666 -1.074 1.00 74.41 H new ATOM 0 HB2 TRP A 5 -2.917 -5.654 1.002 1.00 22.34 H new ATOM 0 HB3 TRP A 5 -2.033 -7.071 1.534 1.00 22.34 H new ATOM 0 HD1 TRP A 5 -1.129 -3.762 1.040 1.00 13.14 H new ATOM 0 HE1 TRP A 5 1.210 -3.387 0.003 1.00 21.21 H new ATOM 0 HE3 TRP A 5 -0.413 -8.435 -0.902 1.00 55.12 H new ATOM 0 HZ2 TRP A 5 3.077 -4.915 -1.442 1.00 44.34 H new ATOM 0 HZ3 TRP A 5 1.682 -8.904 -2.107 1.00 21.11 H new ATOM 0 HH2 TRP A 5 3.406 -7.166 -2.369 1.00 73.51 H new ATOM 82 N LYS A 6 -4.382 -8.118 1.255 1.00 53.14 N ATOM 83 CA LYS A 6 -5.187 -9.130 1.929 1.00 51.24 C ATOM 84 C LYS A 6 -5.658 -10.195 0.944 1.00 60.31 C ATOM 85 O LYS A 6 -5.379 -11.382 1.119 1.00 54.35 O ATOM 86 CB LYS A 6 -6.394 -8.481 2.610 1.00 50.43 C ATOM 87 CG LYS A 6 -6.802 -7.155 1.990 1.00 20.20 C ATOM 88 CD LYS A 6 -8.280 -6.873 2.200 1.00 11.35 C ATOM 89 CE LYS A 6 -8.630 -6.809 3.679 1.00 13.32 C ATOM 90 NZ LYS A 6 -9.782 -5.901 3.938 1.00 50.13 N ATOM 0 H LYS A 6 -4.419 -7.195 1.687 1.00 53.14 H new ATOM 0 HA LYS A 6 -4.565 -9.609 2.685 1.00 51.24 H new ATOM 0 HB2 LYS A 6 -7.239 -9.168 2.566 1.00 50.43 H new ATOM 0 HB3 LYS A 6 -6.165 -8.325 3.664 1.00 50.43 H new ATOM 0 HG2 LYS A 6 -6.211 -6.350 2.428 1.00 20.20 H new ATOM 0 HG3 LYS A 6 -6.581 -7.168 0.923 1.00 20.20 H new ATOM 0 HD2 LYS A 6 -8.543 -5.930 1.721 1.00 11.35 H new ATOM 0 HD3 LYS A 6 -8.872 -7.651 1.718 1.00 11.35 H new ATOM 0 HE2 LYS A 6 -8.868 -7.810 4.039 1.00 13.32 H new ATOM 0 HE3 LYS A 6 -7.763 -6.465 4.243 1.00 13.32 H new ATOM 0 HZ1 LYS A 6 -9.989 -5.885 4.957 1.00 50.13 H new ATOM 0 HZ2 LYS A 6 -9.546 -4.940 3.618 1.00 50.13 H new ATOM 0 HZ3 LYS A 6 -10.617 -6.243 3.420 1.00 50.13 H new ATOM 104 N ARG A 7 -6.371 -9.764 -0.091 1.00 72.03 N ATOM 105 CA ARG A 7 -6.880 -10.681 -1.104 1.00 31.33 C ATOM 106 C ARG A 7 -5.769 -11.109 -2.058 1.00 25.25 C ATOM 107 O ARG A 7 -5.268 -12.231 -1.981 1.00 64.43 O ATOM 108 CB ARG A 7 -8.018 -10.027 -1.890 1.00 5.10 C ATOM 109 CG ARG A 7 -9.399 -10.340 -1.338 1.00 25.21 C ATOM 110 CD ARG A 7 -10.185 -9.071 -1.051 1.00 50.31 C ATOM 111 NE ARG A 7 -11.155 -9.259 0.024 1.00 10.13 N ATOM 112 CZ ARG A 7 -12.307 -9.901 -0.130 1.00 34.54 C ATOM 113 NH1 ARG A 7 -12.632 -10.415 -1.308 1.00 64.12 N ATOM 114 NH2 ARG A 7 -13.138 -10.032 0.897 1.00 50.21 N ATOM 0 H ARG A 7 -6.610 -8.785 -0.250 1.00 72.03 H new ATOM 0 HA ARG A 7 -7.261 -11.567 -0.596 1.00 31.33 H new ATOM 0 HB2 ARG A 7 -7.873 -8.947 -1.891 1.00 5.10 H new ATOM 0 HB3 ARG A 7 -7.968 -10.357 -2.928 1.00 5.10 H new ATOM 0 HG2 ARG A 7 -9.947 -10.955 -2.052 1.00 25.21 H new ATOM 0 HG3 ARG A 7 -9.302 -10.924 -0.423 1.00 25.21 H new ATOM 0 HD2 ARG A 7 -9.496 -8.271 -0.781 1.00 50.31 H new ATOM 0 HD3 ARG A 7 -10.704 -8.753 -1.956 1.00 50.31 H new ATOM 0 HE ARG A 7 -10.936 -8.876 0.944 1.00 10.13 H new ATOM 0 HH11 ARG A 7 -11.996 -10.318 -2.100 1.00 64.12 H new ATOM 0 HH12 ARG A 7 -13.518 -10.908 -1.423 1.00 64.12 H new ATOM 0 HH21 ARG A 7 -12.892 -9.639 1.806 1.00 50.21 H new ATOM 0 HH22 ARG A 7 -14.023 -10.525 0.777 1.00 50.21 H new ATOM 128 N LYS A 8 -5.387 -10.208 -2.956 1.00 55.31 N ATOM 129 CA LYS A 8 -4.335 -10.490 -3.925 1.00 51.11 C ATOM 130 C LYS A 8 -2.960 -10.424 -3.269 1.00 24.51 C ATOM 131 O LYS A 8 -2.562 -9.385 -2.740 1.00 75.35 O ATOM 132 CB LYS A 8 -4.405 -9.498 -5.088 1.00 42.40 C ATOM 133 CG LYS A 8 -5.519 -9.796 -6.076 1.00 51.21 C ATOM 134 CD LYS A 8 -5.052 -10.732 -7.178 1.00 23.11 C ATOM 135 CE LYS A 8 -6.057 -11.847 -7.426 1.00 5.33 C ATOM 136 NZ LYS A 8 -5.881 -12.463 -8.770 1.00 51.20 N ATOM 0 H LYS A 8 -5.791 -9.275 -3.033 1.00 55.31 H new ATOM 0 HA LYS A 8 -4.488 -11.499 -4.307 1.00 51.11 H new ATOM 0 HB2 LYS A 8 -4.544 -8.493 -4.689 1.00 42.40 H new ATOM 0 HB3 LYS A 8 -3.452 -9.503 -5.616 1.00 42.40 H new ATOM 0 HG2 LYS A 8 -6.362 -10.244 -5.550 1.00 51.21 H new ATOM 0 HG3 LYS A 8 -5.875 -8.864 -6.516 1.00 51.21 H new ATOM 0 HD2 LYS A 8 -4.900 -10.166 -8.097 1.00 23.11 H new ATOM 0 HD3 LYS A 8 -4.088 -11.163 -6.907 1.00 23.11 H new ATOM 0 HE2 LYS A 8 -5.947 -12.613 -6.658 1.00 5.33 H new ATOM 0 HE3 LYS A 8 -7.069 -11.451 -7.338 1.00 5.33 H new ATOM 0 HZ1 LYS A 8 -6.584 -13.218 -8.901 1.00 51.20 H new ATOM 0 HZ2 LYS A 8 -6.011 -11.738 -9.504 1.00 51.20 H new ATOM 0 HZ3 LYS A 8 -4.924 -12.864 -8.846 1.00 51.20 H new ATOM 150 N CYS A 9 -2.237 -11.539 -3.308 1.00 14.45 N ATOM 151 CA CYS A 9 -0.905 -11.607 -2.717 1.00 34.10 C ATOM 152 C CYS A 9 0.141 -11.943 -3.774 1.00 44.12 C ATOM 153 O CYS A 9 0.654 -13.060 -3.843 1.00 74.31 O ATOM 154 CB CYS A 9 -0.873 -12.652 -1.600 1.00 51.52 C ATOM 155 SG CYS A 9 -1.584 -14.248 -2.062 1.00 72.52 S ATOM 0 H CYS A 9 -2.551 -12.407 -3.742 1.00 14.45 H new ATOM 0 HA CYS A 9 -0.670 -10.629 -2.297 1.00 34.10 H new ATOM 0 HB2 CYS A 9 0.160 -12.803 -1.288 1.00 51.52 H new ATOM 0 HB3 CYS A 9 -1.413 -12.262 -0.737 1.00 51.52 H new ATOM 0 HG CYS A 9 -1.509 -15.065 -1.053 1.00 72.52 H new ATOM 161 N PRO A 10 0.467 -10.954 -4.620 1.00 10.12 N ATOM 162 CA PRO A 10 1.455 -11.121 -5.690 1.00 53.31 C ATOM 163 C PRO A 10 2.875 -11.260 -5.152 1.00 74.30 C ATOM 164 O PRO A 10 3.630 -12.132 -5.584 1.00 3.11 O ATOM 165 CB PRO A 10 1.316 -9.832 -6.505 1.00 31.22 C ATOM 166 CG PRO A 10 0.780 -8.831 -5.541 1.00 1.51 C ATOM 167 CD PRO A 10 -0.104 -9.597 -4.596 1.00 3.31 C ATOM 0 HA PRO A 10 1.280 -12.029 -6.268 1.00 53.31 H new ATOM 0 HB2 PRO A 10 2.276 -9.515 -6.912 1.00 31.22 H new ATOM 0 HB3 PRO A 10 0.641 -9.969 -7.350 1.00 31.22 H new ATOM 0 HG2 PRO A 10 1.588 -8.335 -5.004 1.00 1.51 H new ATOM 0 HG3 PRO A 10 0.217 -8.054 -6.058 1.00 1.51 H new ATOM 0 HD2 PRO A 10 -0.085 -9.171 -3.593 1.00 3.31 H new ATOM 0 HD3 PRO A 10 -1.143 -9.592 -4.925 1.00 3.31 H new ATOM 175 N LEU A 11 3.232 -10.398 -4.207 1.00 54.51 N ATOM 176 CA LEU A 11 4.562 -10.425 -3.609 1.00 31.00 C ATOM 177 C LEU A 11 4.485 -10.775 -2.126 1.00 61.24 C ATOM 178 O LEU A 11 4.757 -11.909 -1.731 1.00 11.14 O ATOM 179 CB LEU A 11 5.252 -9.072 -3.790 1.00 61.00 C ATOM 180 CG LEU A 11 4.451 -8.004 -4.535 1.00 74.01 C ATOM 181 CD1 LEU A 11 5.051 -6.626 -4.301 1.00 73.34 C ATOM 182 CD2 LEU A 11 4.397 -8.319 -6.023 1.00 12.10 C ATOM 0 H LEU A 11 2.619 -9.671 -3.838 1.00 54.51 H new ATOM 0 HA LEU A 11 5.145 -11.194 -4.115 1.00 31.00 H new ATOM 0 HB2 LEU A 11 5.509 -8.683 -2.805 1.00 61.00 H new ATOM 0 HB3 LEU A 11 6.189 -9.233 -4.324 1.00 61.00 H new ATOM 0 HG LEU A 11 3.432 -8.004 -4.147 1.00 74.01 H new ATOM 0 HD11 LEU A 11 4.468 -5.879 -4.839 1.00 73.34 H new ATOM 0 HD12 LEU A 11 5.036 -6.399 -3.235 1.00 73.34 H new ATOM 0 HD13 LEU A 11 6.080 -6.611 -4.661 1.00 73.34 H new ATOM 0 HD21 LEU A 11 3.823 -7.548 -6.537 1.00 12.10 H new ATOM 0 HD22 LEU A 11 5.409 -8.347 -6.426 1.00 12.10 H new ATOM 0 HD23 LEU A 11 3.920 -9.288 -6.173 1.00 12.10 H new ATOM 194 N PHE A 12 4.111 -9.795 -1.311 1.00 1.02 N ATOM 195 CA PHE A 12 3.997 -10.000 0.129 1.00 50.45 C ATOM 196 C PHE A 12 2.586 -9.678 0.613 1.00 4.15 C ATOM 197 O PHE A 12 2.300 -8.554 1.022 1.00 1.55 O ATOM 198 CB PHE A 12 5.014 -9.131 0.871 1.00 43.41 C ATOM 199 CG PHE A 12 5.652 -8.082 0.005 1.00 62.21 C ATOM 200 CD1 PHE A 12 5.057 -6.842 -0.157 1.00 15.22 C ATOM 201 CD2 PHE A 12 6.847 -8.337 -0.648 1.00 25.51 C ATOM 202 CE1 PHE A 12 5.641 -5.875 -0.953 1.00 1.43 C ATOM 203 CE2 PHE A 12 7.437 -7.374 -1.445 1.00 31.24 C ATOM 204 CZ PHE A 12 6.832 -6.142 -1.598 1.00 44.22 C ATOM 0 H PHE A 12 3.882 -8.851 -1.622 1.00 1.02 H new ATOM 0 HA PHE A 12 4.204 -11.049 0.340 1.00 50.45 H new ATOM 0 HB2 PHE A 12 4.519 -8.645 1.712 1.00 43.41 H new ATOM 0 HB3 PHE A 12 5.793 -9.771 1.286 1.00 43.41 H new ATOM 0 HD1 PHE A 12 4.125 -6.628 0.345 1.00 15.22 H new ATOM 0 HD2 PHE A 12 7.323 -9.300 -0.533 1.00 25.51 H new ATOM 0 HE1 PHE A 12 5.166 -4.912 -1.070 1.00 1.43 H new ATOM 0 HE2 PHE A 12 8.370 -7.585 -1.947 1.00 31.24 H new ATOM 0 HZ PHE A 12 7.290 -5.388 -2.221 1.00 44.22 H new ATOM 214 N GLY A 13 1.708 -10.675 0.564 1.00 40.12 N ATOM 215 CA GLY A 13 0.338 -10.479 1.000 1.00 52.22 C ATOM 216 C GLY A 13 0.172 -10.671 2.494 1.00 12.02 C ATOM 217 O GLY A 13 -0.904 -10.433 3.043 1.00 75.41 O ATOM 0 H GLY A 13 1.921 -11.615 0.230 1.00 40.12 H new ATOM 0 HA2 GLY A 13 0.013 -9.475 0.728 1.00 52.22 H new ATOM 0 HA3 GLY A 13 -0.311 -11.178 0.473 1.00 52.22 H new ATOM 221 N LYS A 14 1.240 -11.104 3.156 1.00 74.34 N ATOM 222 CA LYS A 14 1.209 -11.329 4.596 1.00 72.52 C ATOM 223 C LYS A 14 1.482 -10.035 5.355 1.00 53.22 C ATOM 224 O LYS A 14 0.854 -9.759 6.376 1.00 3.25 O ATOM 225 CB LYS A 14 2.239 -12.391 4.989 1.00 1.50 C ATOM 226 CG LYS A 14 3.666 -12.018 4.625 1.00 53.35 C ATOM 227 CD LYS A 14 4.398 -11.396 5.802 1.00 54.41 C ATOM 228 CE LYS A 14 5.530 -10.491 5.340 1.00 73.25 C ATOM 229 NZ LYS A 14 6.013 -9.604 6.433 1.00 13.34 N ATOM 0 H LYS A 14 2.138 -11.306 2.717 1.00 74.34 H new ATOM 0 HA LYS A 14 0.213 -11.682 4.862 1.00 72.52 H new ATOM 0 HB2 LYS A 14 2.180 -12.562 6.064 1.00 1.50 H new ATOM 0 HB3 LYS A 14 1.983 -13.332 4.502 1.00 1.50 H new ATOM 0 HG2 LYS A 14 4.201 -12.907 4.291 1.00 53.35 H new ATOM 0 HG3 LYS A 14 3.658 -11.318 3.789 1.00 53.35 H new ATOM 0 HD2 LYS A 14 3.696 -10.822 6.406 1.00 54.41 H new ATOM 0 HD3 LYS A 14 4.798 -12.184 6.440 1.00 54.41 H new ATOM 0 HE2 LYS A 14 6.357 -11.101 4.975 1.00 73.25 H new ATOM 0 HE3 LYS A 14 5.189 -9.882 4.502 1.00 73.25 H new ATOM 0 HZ1 LYS A 14 6.784 -9.003 6.078 1.00 13.34 H new ATOM 0 HZ2 LYS A 14 5.231 -9.004 6.764 1.00 13.34 H new ATOM 0 HZ3 LYS A 14 6.362 -10.184 7.222 1.00 13.34 H new