USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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+ -126:sc= -0.0645 (180deg=-1.19) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.148 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0111) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 2.655 -2.609 -0.599 1.00 3.12 N ATOM 18 CA ALA A 2 3.827 -3.454 -0.405 1.00 72.21 C ATOM 19 C ALA A 2 3.611 -4.838 -1.007 1.00 74.44 C ATOM 20 O ALA A 2 3.419 -5.817 -0.285 1.00 40.22 O ATOM 21 CB ALA A 2 4.158 -3.567 1.076 1.00 55.42 C ATOM 0 HA ALA A 2 4.668 -2.989 -0.919 1.00 72.21 H new ATOM 0 HB1 ALA A 2 5.035 -4.201 1.205 1.00 55.42 H new ATOM 0 HB2 ALA A 2 4.364 -2.576 1.479 1.00 55.42 H new ATOM 0 HB3 ALA A 2 3.312 -4.006 1.605 1.00 55.42 H new ATOM 27 N ARG A 3 3.642 -4.913 -2.334 1.00 10.11 N ATOM 28 CA ARG A 3 3.447 -6.177 -3.033 1.00 24.51 C ATOM 29 C ARG A 3 4.785 -6.856 -3.312 1.00 3.01 C ATOM 30 O ARG A 3 4.833 -8.030 -3.678 1.00 5.51 O ATOM 31 CB ARG A 3 2.696 -5.949 -4.346 1.00 11.34 C ATOM 32 CG ARG A 3 3.548 -6.177 -5.583 1.00 43.01 C ATOM 33 CD ARG A 3 2.884 -5.612 -6.829 1.00 3.31 C ATOM 34 NE ARG A 3 2.459 -6.664 -7.748 1.00 23.21 N ATOM 35 CZ ARG A 3 1.822 -6.430 -8.889 1.00 54.34 C ATOM 36 NH1 ARG A 3 1.537 -5.186 -9.250 1.00 43.04 N ATOM 37 NH2 ARG A 3 1.467 -7.440 -9.673 1.00 24.43 N ATOM 0 H ARG A 3 3.800 -4.113 -2.946 1.00 10.11 H new ATOM 0 HA ARG A 3 2.854 -6.829 -2.392 1.00 24.51 H new ATOM 0 HB2 ARG A 3 1.834 -6.615 -4.382 1.00 11.34 H new ATOM 0 HB3 ARG A 3 2.312 -4.929 -4.363 1.00 11.34 H new ATOM 0 HG2 ARG A 3 4.523 -5.710 -5.446 1.00 43.01 H new ATOM 0 HG3 ARG A 3 3.722 -7.245 -5.715 1.00 43.01 H new ATOM 0 HD2 ARG A 3 2.021 -5.013 -6.540 1.00 3.31 H new ATOM 0 HD3 ARG A 3 3.579 -4.944 -7.339 1.00 3.31 H new ATOM 0 HE ARG A 3 2.663 -7.632 -7.500 1.00 23.21 H new ATOM 0 HH11 ARG A 3 1.807 -4.406 -8.650 1.00 43.04 H new ATOM 0 HH12 ARG A 3 1.048 -5.009 -10.127 1.00 43.04 H new ATOM 0 HH21 ARG A 3 1.683 -8.398 -9.399 1.00 24.43 H new ATOM 0 HH22 ARG A 3 0.978 -7.258 -10.549 1.00 24.43 H new ATOM 51 N GLY A 4 5.871 -6.108 -3.137 1.00 14.15 N ATOM 52 CA GLY A 4 7.194 -6.654 -3.374 1.00 41.45 C ATOM 53 C GLY A 4 7.426 -7.955 -2.633 1.00 63.45 C ATOM 54 O GLY A 4 8.251 -8.772 -3.043 1.00 44.34 O ATOM 0 H GLY A 4 5.857 -5.134 -2.835 1.00 14.15 H new ATOM 0 HA2 GLY A 4 7.329 -6.819 -4.443 1.00 41.45 H new ATOM 0 HA3 GLY A 4 7.945 -5.926 -3.067 1.00 41.45 H new ATOM 58 N TRP A 5 6.699 -8.149 -1.539 1.00 72.15 N ATOM 59 CA TRP A 5 6.831 -9.361 -0.738 1.00 42.25 C ATOM 60 C TRP A 5 6.564 -10.603 -1.582 1.00 4.32 C ATOM 61 O TRP A 5 7.123 -11.670 -1.328 1.00 21.03 O ATOM 62 CB TRP A 5 5.868 -9.319 0.449 1.00 25.33 C ATOM 63 CG TRP A 5 4.428 -9.426 0.050 1.00 13.32 C ATOM 64 CD1 TRP A 5 3.731 -8.559 -0.742 1.00 53.12 C ATOM 65 CD2 TRP A 5 3.508 -10.457 0.426 1.00 1.44 C ATOM 66 NE1 TRP A 5 2.433 -8.989 -0.881 1.00 40.22 N ATOM 67 CE2 TRP A 5 2.271 -10.151 -0.175 1.00 23.22 C ATOM 68 CE3 TRP A 5 3.609 -11.609 1.211 1.00 45.25 C ATOM 69 CZ2 TRP A 5 1.147 -10.956 -0.014 1.00 31.32 C ATOM 70 CZ3 TRP A 5 2.492 -12.407 1.370 1.00 45.44 C ATOM 71 CH2 TRP A 5 1.275 -12.078 0.759 1.00 34.23 C ATOM 0 H TRP A 5 6.012 -7.483 -1.186 1.00 72.15 H new ATOM 0 HA TRP A 5 7.854 -9.411 -0.365 1.00 42.25 H new ATOM 0 HB2 TRP A 5 6.110 -10.133 1.132 1.00 25.33 H new ATOM 0 HB3 TRP A 5 6.018 -8.388 0.996 1.00 25.33 H new ATOM 0 HD1 TRP A 5 4.140 -7.667 -1.193 1.00 53.12 H new ATOM 0 HE1 TRP A 5 1.708 -8.519 -1.422 1.00 40.22 H new ATOM 0 HE3 TRP A 5 4.543 -11.871 1.685 1.00 45.25 H new ATOM 0 HZ2 TRP A 5 0.207 -10.704 -0.483 1.00 31.32 H new ATOM 0 HZ3 TRP A 5 2.558 -13.299 1.975 1.00 45.44 H new ATOM 0 HH2 TRP A 5 0.420 -12.723 0.901 1.00 34.23 H new ATOM 82 N LYS A 6 5.707 -10.457 -2.587 1.00 24.33 N ATOM 83 CA LYS A 6 5.367 -11.567 -3.469 1.00 42.14 C ATOM 84 C LYS A 6 6.494 -11.838 -4.461 1.00 73.24 C ATOM 85 O LYS A 6 6.517 -12.879 -5.119 1.00 50.52 O ATOM 86 CB LYS A 6 4.070 -11.266 -4.224 1.00 63.00 C ATOM 87 CG LYS A 6 2.905 -10.914 -3.315 1.00 64.01 C ATOM 88 CD LYS A 6 2.109 -9.740 -3.859 1.00 10.32 C ATOM 89 CE LYS A 6 1.318 -10.129 -5.098 1.00 53.10 C ATOM 90 NZ LYS A 6 2.038 -9.771 -6.351 1.00 51.52 N ATOM 0 H LYS A 6 5.235 -9.581 -2.811 1.00 24.33 H new ATOM 0 HA LYS A 6 5.225 -12.456 -2.855 1.00 42.14 H new ATOM 0 HB2 LYS A 6 4.244 -10.440 -4.914 1.00 63.00 H new ATOM 0 HB3 LYS A 6 3.801 -12.133 -4.827 1.00 63.00 H new ATOM 0 HG2 LYS A 6 2.251 -11.780 -3.208 1.00 64.01 H new ATOM 0 HG3 LYS A 6 3.279 -10.672 -2.320 1.00 64.01 H new ATOM 0 HD2 LYS A 6 1.427 -9.374 -3.091 1.00 10.32 H new ATOM 0 HD3 LYS A 6 2.786 -8.921 -4.101 1.00 10.32 H new ATOM 0 HE2 LYS A 6 1.125 -11.202 -5.084 1.00 53.10 H new ATOM 0 HE3 LYS A 6 0.349 -9.631 -5.081 1.00 53.10 H new ATOM 0 HZ1 LYS A 6 1.419 -9.191 -6.953 1.00 51.52 H new ATOM 0 HZ2 LYS A 6 2.896 -9.233 -6.116 1.00 51.52 H new ATOM 0 HZ3 LYS A 6 2.302 -10.639 -6.860 1.00 51.52 H new ATOM 104 N ARG A 7 7.426 -10.897 -4.563 1.00 4.24 N ATOM 105 CA ARG A 7 8.556 -11.035 -5.474 1.00 72.21 C ATOM 106 C ARG A 7 9.535 -12.091 -4.970 1.00 22.01 C ATOM 107 O ARG A 7 9.526 -13.233 -5.431 1.00 3.31 O ATOM 108 CB ARG A 7 9.274 -9.694 -5.637 1.00 61.43 C ATOM 109 CG ARG A 7 8.385 -8.590 -6.186 1.00 23.21 C ATOM 110 CD ARG A 7 9.138 -7.273 -6.297 1.00 75.33 C ATOM 111 NE ARG A 7 9.598 -7.020 -7.660 1.00 1.42 N ATOM 112 CZ ARG A 7 10.767 -7.439 -8.130 1.00 63.34 C ATOM 113 NH1 ARG A 7 11.590 -8.130 -7.352 1.00 55.25 N ATOM 114 NH2 ARG A 7 11.116 -7.169 -9.382 1.00 12.11 N ATOM 0 H ARG A 7 7.421 -10.030 -4.026 1.00 4.24 H new ATOM 0 HA ARG A 7 8.172 -11.354 -6.443 1.00 72.21 H new ATOM 0 HB2 ARG A 7 9.669 -9.383 -4.670 1.00 61.43 H new ATOM 0 HB3 ARG A 7 10.127 -9.827 -6.302 1.00 61.43 H new ATOM 0 HG2 ARG A 7 8.008 -8.879 -7.167 1.00 23.21 H new ATOM 0 HG3 ARG A 7 7.519 -8.462 -5.537 1.00 23.21 H new ATOM 0 HD2 ARG A 7 8.491 -6.457 -5.975 1.00 75.33 H new ATOM 0 HD3 ARG A 7 9.994 -7.286 -5.622 1.00 75.33 H new ATOM 0 HE ARG A 7 8.988 -6.493 -8.285 1.00 1.42 H new ATOM 0 HH11 ARG A 7 11.325 -8.341 -6.390 1.00 55.25 H new ATOM 0 HH12 ARG A 7 12.487 -8.450 -7.716 1.00 55.25 H new ATOM 0 HH21 ARG A 7 10.486 -6.639 -9.984 1.00 12.11 H new ATOM 0 HH22 ARG A 7 12.014 -7.491 -9.742 1.00 12.11 H new ATOM 128 N LYS A 8 10.380 -11.702 -4.021 1.00 12.12 N ATOM 129 CA LYS A 8 11.366 -12.613 -3.452 1.00 74.55 C ATOM 130 C LYS A 8 10.881 -13.178 -2.121 1.00 74.11 C ATOM 131 O LYS A 8 10.389 -14.306 -2.056 1.00 51.55 O ATOM 132 CB LYS A 8 12.702 -11.895 -3.257 1.00 44.50 C ATOM 133 CG LYS A 8 13.328 -11.411 -4.554 1.00 2.13 C ATOM 134 CD LYS A 8 14.502 -10.482 -4.294 1.00 3.02 C ATOM 135 CE LYS A 8 15.378 -10.332 -5.528 1.00 41.22 C ATOM 136 NZ LYS A 8 16.397 -9.259 -5.358 1.00 52.04 N ATOM 0 H LYS A 8 10.402 -10.760 -3.629 1.00 12.12 H new ATOM 0 HA LYS A 8 11.504 -13.440 -4.149 1.00 74.55 H new ATOM 0 HB2 LYS A 8 12.553 -11.042 -2.595 1.00 44.50 H new ATOM 0 HB3 LYS A 8 13.398 -12.569 -2.757 1.00 44.50 H new ATOM 0 HG2 LYS A 8 13.663 -12.267 -5.139 1.00 2.13 H new ATOM 0 HG3 LYS A 8 12.577 -10.892 -5.150 1.00 2.13 H new ATOM 0 HD2 LYS A 8 14.132 -9.503 -3.988 1.00 3.02 H new ATOM 0 HD3 LYS A 8 15.098 -10.870 -3.468 1.00 3.02 H new ATOM 0 HE2 LYS A 8 15.878 -11.278 -5.736 1.00 41.22 H new ATOM 0 HE3 LYS A 8 14.753 -10.106 -6.392 1.00 41.22 H new ATOM 0 HZ1 LYS A 8 16.974 -9.188 -6.220 1.00 52.04 H new ATOM 0 HZ2 LYS A 8 15.920 -8.351 -5.185 1.00 52.04 H new ATOM 0 HZ3 LYS A 8 17.010 -9.487 -4.549 1.00 52.04 H new ATOM 150 N CYS A 9 11.021 -12.388 -1.063 1.00 32.05 N ATOM 151 CA CYS A 9 10.596 -12.809 0.268 1.00 71.53 C ATOM 152 C CYS A 9 9.258 -12.177 0.637 1.00 70.21 C ATOM 153 O CYS A 9 9.051 -10.972 0.490 1.00 23.43 O ATOM 154 CB CYS A 9 11.654 -12.435 1.306 1.00 24.32 C ATOM 155 SG CYS A 9 12.035 -10.669 1.369 1.00 42.13 S ATOM 0 H CYS A 9 11.425 -11.452 -1.100 1.00 32.05 H new ATOM 0 HA CYS A 9 10.475 -13.892 0.258 1.00 71.53 H new ATOM 0 HB2 CYS A 9 11.312 -12.757 2.290 1.00 24.32 H new ATOM 0 HB3 CYS A 9 12.570 -12.986 1.090 1.00 24.32 H new ATOM 0 HG CYS A 9 12.938 -10.452 2.278 1.00 42.13 H new ATOM 161 N PRO A 10 8.326 -13.008 1.126 1.00 35.11 N ATOM 162 CA PRO A 10 6.991 -12.553 1.525 1.00 15.22 C ATOM 163 C PRO A 10 7.024 -11.692 2.783 1.00 13.33 C ATOM 164 O PRO A 10 6.014 -11.104 3.172 1.00 12.53 O ATOM 165 CB PRO A 10 6.235 -13.858 1.790 1.00 2.50 C ATOM 166 CG PRO A 10 7.295 -14.846 2.135 1.00 44.33 C ATOM 167 CD PRO A 10 8.503 -14.456 1.328 1.00 51.12 C ATOM 0 HA PRO A 10 6.530 -11.925 0.763 1.00 15.22 H new ATOM 0 HB2 PRO A 10 5.520 -13.743 2.605 1.00 2.50 H new ATOM 0 HB3 PRO A 10 5.670 -14.173 0.913 1.00 2.50 H new ATOM 0 HG2 PRO A 10 7.515 -14.825 3.202 1.00 44.33 H new ATOM 0 HG3 PRO A 10 6.976 -15.860 1.895 1.00 44.33 H new ATOM 0 HD2 PRO A 10 9.429 -14.677 1.858 1.00 51.12 H new ATOM 0 HD3 PRO A 10 8.543 -14.992 0.380 1.00 51.12 H new ATOM 175 N LEU A 11 8.190 -11.621 3.416 1.00 71.25 N ATOM 176 CA LEU A 11 8.355 -10.831 4.631 1.00 51.25 C ATOM 177 C LEU A 11 8.528 -9.352 4.299 1.00 72.02 C ATOM 178 O LEU A 11 8.685 -8.519 5.192 1.00 63.03 O ATOM 179 CB LEU A 11 9.561 -11.331 5.428 1.00 52.31 C ATOM 180 CG LEU A 11 10.926 -10.810 4.977 1.00 0.24 C ATOM 181 CD1 LEU A 11 11.368 -9.645 5.850 1.00 33.43 C ATOM 182 CD2 LEU A 11 11.960 -11.926 5.010 1.00 1.24 C ATOM 0 H LEU A 11 9.035 -12.101 3.108 1.00 71.25 H new ATOM 0 HA LEU A 11 7.455 -10.946 5.235 1.00 51.25 H new ATOM 0 HB2 LEU A 11 9.418 -11.059 6.474 1.00 52.31 H new ATOM 0 HB3 LEU A 11 9.576 -12.420 5.381 1.00 52.31 H new ATOM 0 HG LEU A 11 10.837 -10.455 3.950 1.00 0.24 H new ATOM 0 HD11 LEU A 11 12.341 -9.287 5.514 1.00 33.43 H new ATOM 0 HD12 LEU A 11 10.639 -8.838 5.776 1.00 33.43 H new ATOM 0 HD13 LEU A 11 11.440 -9.974 6.887 1.00 33.43 H new ATOM 0 HD21 LEU A 11 12.925 -11.537 4.686 1.00 1.24 H new ATOM 0 HD22 LEU A 11 12.047 -12.312 6.026 1.00 1.24 H new ATOM 0 HD23 LEU A 11 11.650 -12.729 4.342 1.00 1.24 H new ATOM 194 N PHE A 12 8.495 -9.032 3.009 1.00 22.43 N ATOM 195 CA PHE A 12 8.647 -7.654 2.559 1.00 0.33 C ATOM 196 C PHE A 12 7.295 -6.949 2.498 1.00 33.52 C ATOM 197 O PHE A 12 7.022 -6.185 1.574 1.00 52.11 O ATOM 198 CB PHE A 12 9.318 -7.614 1.185 1.00 73.54 C ATOM 199 CG PHE A 12 10.416 -6.595 1.082 1.00 15.51 C ATOM 200 CD1 PHE A 12 11.677 -6.861 1.590 1.00 34.13 C ATOM 201 CD2 PHE A 12 10.186 -5.369 0.478 1.00 1.20 C ATOM 202 CE1 PHE A 12 12.689 -5.925 1.497 1.00 2.13 C ATOM 203 CE2 PHE A 12 11.195 -4.429 0.382 1.00 51.03 C ATOM 204 CZ PHE A 12 12.448 -4.707 0.893 1.00 15.21 C ATOM 0 H PHE A 12 8.364 -9.709 2.257 1.00 22.43 H new ATOM 0 HA PHE A 12 9.277 -7.131 3.278 1.00 0.33 H new ATOM 0 HB2 PHE A 12 9.726 -8.599 0.960 1.00 73.54 H new ATOM 0 HB3 PHE A 12 8.564 -7.401 0.428 1.00 73.54 H new ATOM 0 HD1 PHE A 12 11.871 -7.812 2.064 1.00 34.13 H new ATOM 0 HD2 PHE A 12 9.208 -5.146 0.078 1.00 1.20 H new ATOM 0 HE1 PHE A 12 13.668 -6.146 1.896 1.00 2.13 H new ATOM 0 HE2 PHE A 12 11.004 -3.478 -0.092 1.00 51.03 H new ATOM 0 HZ PHE A 12 13.237 -3.973 0.820 1.00 15.21 H new ATOM 214 N GLY A 13 6.451 -7.214 3.491 1.00 33.30 N ATOM 215 CA GLY A 13 5.137 -6.599 3.532 1.00 72.44 C ATOM 216 C GLY A 13 5.181 -5.171 4.037 1.00 54.13 C ATOM 217 O GLY A 13 4.207 -4.428 3.907 1.00 64.02 O ATOM 0 H GLY A 13 6.654 -7.843 4.268 1.00 33.30 H new ATOM 0 HA2 GLY A 13 4.701 -6.615 2.533 1.00 72.44 H new ATOM 0 HA3 GLY A 13 4.483 -7.188 4.175 1.00 72.44 H new ATOM 221 N LYS A 14 6.312 -4.784 4.617 1.00 71.55 N ATOM 222 CA LYS A 14 6.480 -3.436 5.144 1.00 11.41 C ATOM 223 C LYS A 14 7.234 -2.554 4.154 1.00 55.15 C ATOM 224 O LYS A 14 7.019 -1.344 4.097 1.00 51.14 O ATOM 225 CB LYS A 14 7.229 -3.477 6.478 1.00 34.32 C ATOM 226 CG LYS A 14 8.516 -4.281 6.428 1.00 23.12 C ATOM 227 CD LYS A 14 9.615 -3.626 7.248 1.00 0.21 C ATOM 228 CE LYS A 14 10.349 -4.642 8.110 1.00 13.20 C ATOM 229 NZ LYS A 14 11.053 -5.663 7.286 1.00 74.02 N ATOM 0 H LYS A 14 7.127 -5.386 4.734 1.00 71.55 H new ATOM 0 HA LYS A 14 5.489 -3.010 5.303 1.00 11.41 H new ATOM 0 HB2 LYS A 14 7.459 -2.457 6.787 1.00 34.32 H new ATOM 0 HB3 LYS A 14 6.575 -3.901 7.240 1.00 34.32 H new ATOM 0 HG2 LYS A 14 8.332 -5.288 6.803 1.00 23.12 H new ATOM 0 HG3 LYS A 14 8.843 -4.381 5.393 1.00 23.12 H new ATOM 0 HD2 LYS A 14 10.323 -3.134 6.582 1.00 0.21 H new ATOM 0 HD3 LYS A 14 9.184 -2.852 7.883 1.00 0.21 H new ATOM 0 HE2 LYS A 14 11.070 -4.127 8.744 1.00 13.20 H new ATOM 0 HE3 LYS A 14 9.639 -5.137 8.772 1.00 13.20 H new ATOM 0 HZ1 LYS A 14 11.596 -6.296 7.907 1.00 74.02 H new ATOM 0 HZ2 LYS A 14 10.355 -6.218 6.750 1.00 74.02 H new ATOM 0 HZ3 LYS A 14 11.700 -5.189 6.624 1.00 74.02 H new ATOM 243 N GLY A 15 8.117 -3.169 3.373 1.00 72.40 N ATOM 244 CA GLY A 15 8.887 -2.425 2.394 1.00 4.22 C ATOM 245 C GLY A 15 8.018 -1.822 1.309 1.00 60.25 C ATOM 246 O GLY A 15 7.469 -0.734 1.476 1.00 42.13 O ATOM 0 H GLY A 15 8.313 -4.170 3.401 1.00 72.40 H new ATOM 0 HA2 GLY A 15 9.438 -1.630 2.897 1.00 4.22 H new ATOM 0 HA3 GLY A 15 9.625 -3.085 1.939 1.00 4.22 H new ATOM 250 N GLY A 16 7.893 -2.531 0.190 1.00 24.05 N ATOM 251 CA GLY A 16 7.085 -2.043 -0.911 1.00 50.43 C ATOM 252 C GLY A 16 7.903 -1.287 -1.940 1.00 14.32 C ATOM 253 O GLY A 16 8.442 -0.219 -1.651 1.00 13.43 O ATOM 0 H GLY A 16 8.337 -3.435 0.028 1.00 24.05 H new ATOM 0 HA2 GLY A 16 6.588 -2.884 -1.394 1.00 50.43 H new ATOM 0 HA3 GLY A 16 6.303 -1.391 -0.522 1.00 50.43 H new