USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 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+ 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= -0.413 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.188 -2.809 -0.320 1.00 50.23 N ATOM 18 CA ALA A 2 4.239 -3.814 -0.222 1.00 70.05 C ATOM 19 C ALA A 2 3.910 -5.037 -1.072 1.00 41.44 C ATOM 20 O ALA A 2 3.581 -6.100 -0.546 1.00 41.11 O ATOM 21 CB ALA A 2 4.449 -4.219 1.229 1.00 14.21 C ATOM 0 HA ALA A 2 5.162 -3.377 -0.603 1.00 70.05 H new ATOM 0 HB1 ALA A 2 5.237 -4.970 1.287 1.00 14.21 H new ATOM 0 HB2 ALA A 2 4.738 -3.345 1.813 1.00 14.21 H new ATOM 0 HB3 ALA A 2 3.523 -4.633 1.629 1.00 14.21 H new ATOM 27 N ARG A 3 4.000 -4.878 -2.389 1.00 23.02 N ATOM 28 CA ARG A 3 3.710 -5.969 -3.311 1.00 42.04 C ATOM 29 C ARG A 3 4.980 -6.744 -3.654 1.00 15.35 C ATOM 30 O ARG A 3 4.922 -7.910 -4.041 1.00 52.24 O ATOM 31 CB ARG A 3 3.070 -5.427 -4.591 1.00 5.21 C ATOM 32 CG ARG A 3 3.044 -6.431 -5.732 1.00 21.05 C ATOM 33 CD ARG A 3 2.781 -5.751 -7.066 1.00 64.32 C ATOM 34 NE ARG A 3 1.476 -6.108 -7.615 1.00 33.05 N ATOM 35 CZ ARG A 3 0.339 -5.531 -7.241 1.00 42.51 C ATOM 36 NH1 ARG A 3 0.348 -4.573 -6.324 1.00 22.54 N ATOM 37 NH2 ARG A 3 -0.810 -5.910 -7.786 1.00 45.14 N ATOM 0 H ARG A 3 4.271 -4.005 -2.841 1.00 23.02 H new ATOM 0 HA ARG A 3 3.011 -6.648 -2.822 1.00 42.04 H new ATOM 0 HB2 ARG A 3 2.050 -5.113 -4.372 1.00 5.21 H new ATOM 0 HB3 ARG A 3 3.615 -4.539 -4.912 1.00 5.21 H new ATOM 0 HG2 ARG A 3 3.996 -6.961 -5.774 1.00 21.05 H new ATOM 0 HG3 ARG A 3 2.272 -7.177 -5.544 1.00 21.05 H new ATOM 0 HD2 ARG A 3 2.837 -4.670 -6.939 1.00 64.32 H new ATOM 0 HD3 ARG A 3 3.561 -6.030 -7.775 1.00 64.32 H new ATOM 0 HE ARG A 3 1.435 -6.840 -8.324 1.00 33.05 H new ATOM 0 HH11 ARG A 3 1.229 -4.277 -5.904 1.00 22.54 H new ATOM 0 HH12 ARG A 3 -0.526 -4.132 -6.039 1.00 22.54 H new ATOM 0 HH21 ARG A 3 -0.821 -6.645 -8.493 1.00 45.14 H new ATOM 0 HH22 ARG A 3 -1.682 -5.466 -7.498 1.00 45.14 H new ATOM 51 N GLY A 4 6.126 -6.086 -3.507 1.00 71.12 N ATOM 52 CA GLY A 4 7.393 -6.728 -3.805 1.00 73.24 C ATOM 53 C GLY A 4 7.618 -7.978 -2.978 1.00 71.43 C ATOM 54 O GLY A 4 8.495 -8.785 -3.287 1.00 2.11 O ATOM 0 H GLY A 4 6.200 -5.120 -3.187 1.00 71.12 H new ATOM 0 HA2 GLY A 4 7.426 -6.986 -4.864 1.00 73.24 H new ATOM 0 HA3 GLY A 4 8.205 -6.024 -3.623 1.00 73.24 H new ATOM 58 N TRP A 5 6.826 -8.139 -1.925 1.00 12.04 N ATOM 59 CA TRP A 5 6.944 -9.300 -1.049 1.00 45.33 C ATOM 60 C TRP A 5 6.756 -10.594 -1.833 1.00 12.11 C ATOM 61 O TRP A 5 7.454 -11.581 -1.599 1.00 12.21 O ATOM 62 CB TRP A 5 5.917 -9.219 0.081 1.00 2.10 C ATOM 63 CG TRP A 5 4.521 -9.539 -0.361 1.00 23.11 C ATOM 64 CD1 TRP A 5 3.760 -8.833 -1.249 1.00 24.24 C ATOM 65 CD2 TRP A 5 3.720 -10.646 0.066 1.00 31.01 C ATOM 66 NE1 TRP A 5 2.534 -9.435 -1.399 1.00 42.31 N ATOM 67 CE2 TRP A 5 2.485 -10.549 -0.604 1.00 73.11 C ATOM 68 CE3 TRP A 5 3.926 -11.711 0.947 1.00 1.44 C ATOM 69 CZ2 TRP A 5 1.462 -11.476 -0.418 1.00 4.22 C ATOM 70 CZ3 TRP A 5 2.910 -12.629 1.131 1.00 24.44 C ATOM 71 CH2 TRP A 5 1.692 -12.508 0.451 1.00 55.10 C ATOM 0 H TRP A 5 6.095 -7.481 -1.656 1.00 12.04 H new ATOM 0 HA TRP A 5 7.946 -9.300 -0.619 1.00 45.33 H new ATOM 0 HB2 TRP A 5 6.206 -9.908 0.875 1.00 2.10 H new ATOM 0 HB3 TRP A 5 5.935 -8.216 0.507 1.00 2.10 H new ATOM 0 HD1 TRP A 5 4.075 -7.934 -1.758 1.00 24.24 H new ATOM 0 HE1 TRP A 5 1.782 -9.106 -2.004 1.00 42.31 H new ATOM 0 HE3 TRP A 5 4.863 -11.815 1.475 1.00 1.44 H new ATOM 0 HZ2 TRP A 5 0.521 -11.384 -0.941 1.00 4.22 H new ATOM 0 HZ3 TRP A 5 3.058 -13.455 1.811 1.00 24.44 H new ATOM 0 HH2 TRP A 5 0.919 -13.244 0.616 1.00 55.10 H new ATOM 82 N LYS A 6 5.808 -10.584 -2.764 1.00 43.23 N ATOM 83 CA LYS A 6 5.528 -11.756 -3.584 1.00 63.53 C ATOM 84 C LYS A 6 6.601 -11.942 -4.653 1.00 53.42 C ATOM 85 O LYS A 6 6.711 -13.009 -5.257 1.00 20.04 O ATOM 86 CB LYS A 6 4.153 -11.627 -4.243 1.00 42.15 C ATOM 87 CG LYS A 6 4.169 -10.819 -5.529 1.00 51.25 C ATOM 88 CD LYS A 6 2.796 -10.252 -5.849 1.00 12.24 C ATOM 89 CE LYS A 6 1.824 -11.345 -6.265 1.00 63.45 C ATOM 90 NZ LYS A 6 0.868 -11.683 -5.175 1.00 51.11 N ATOM 0 H LYS A 6 5.220 -9.776 -2.969 1.00 43.23 H new ATOM 0 HA LYS A 6 5.532 -12.631 -2.935 1.00 63.53 H new ATOM 0 HB2 LYS A 6 3.766 -12.624 -4.455 1.00 42.15 H new ATOM 0 HB3 LYS A 6 3.464 -11.160 -3.539 1.00 42.15 H new ATOM 0 HG2 LYS A 6 4.888 -10.005 -5.439 1.00 51.25 H new ATOM 0 HG3 LYS A 6 4.504 -11.450 -6.352 1.00 51.25 H new ATOM 0 HD2 LYS A 6 2.405 -9.729 -4.976 1.00 12.24 H new ATOM 0 HD3 LYS A 6 2.882 -9.517 -6.649 1.00 12.24 H new ATOM 0 HE2 LYS A 6 1.270 -11.022 -7.146 1.00 63.45 H new ATOM 0 HE3 LYS A 6 2.381 -12.238 -6.549 1.00 63.45 H new ATOM 0 HZ1 LYS A 6 0.223 -12.432 -5.499 1.00 51.11 H new ATOM 0 HZ2 LYS A 6 1.395 -12.016 -4.342 1.00 51.11 H new ATOM 0 HZ3 LYS A 6 0.318 -10.838 -4.921 1.00 51.11 H new ATOM 104 N ARG A 7 7.389 -10.896 -4.881 1.00 62.41 N ATOM 105 CA ARG A 7 8.453 -10.945 -5.877 1.00 10.31 C ATOM 106 C ARG A 7 9.596 -11.841 -5.409 1.00 13.13 C ATOM 107 O ARG A 7 9.710 -12.991 -5.832 1.00 24.43 O ATOM 108 CB ARG A 7 8.979 -9.536 -6.161 1.00 74.53 C ATOM 109 CG ARG A 7 8.793 -9.097 -7.604 1.00 62.04 C ATOM 110 CD ARG A 7 8.705 -7.583 -7.719 1.00 23.21 C ATOM 111 NE ARG A 7 9.215 -7.101 -9.000 1.00 10.44 N ATOM 112 CZ ARG A 7 9.486 -5.824 -9.249 1.00 31.32 C ATOM 113 NH1 ARG A 7 9.297 -4.907 -8.310 1.00 23.52 N ATOM 114 NH2 ARG A 7 9.947 -5.463 -10.439 1.00 41.14 N ATOM 0 H ARG A 7 7.311 -10.005 -4.390 1.00 62.41 H new ATOM 0 HA ARG A 7 8.039 -11.364 -6.794 1.00 10.31 H new ATOM 0 HB2 ARG A 7 8.470 -8.828 -5.506 1.00 74.53 H new ATOM 0 HB3 ARG A 7 10.039 -9.496 -5.911 1.00 74.53 H new ATOM 0 HG2 ARG A 7 9.625 -9.461 -8.206 1.00 62.04 H new ATOM 0 HG3 ARG A 7 7.886 -9.547 -8.008 1.00 62.04 H new ATOM 0 HD2 ARG A 7 7.668 -7.270 -7.601 1.00 23.21 H new ATOM 0 HD3 ARG A 7 9.271 -7.124 -6.908 1.00 23.21 H new ATOM 0 HE ARG A 7 9.372 -7.781 -9.744 1.00 10.44 H new ATOM 0 HH11 ARG A 7 8.943 -5.181 -7.394 1.00 23.52 H new ATOM 0 HH12 ARG A 7 9.506 -3.928 -8.504 1.00 23.52 H new ATOM 0 HH21 ARG A 7 10.094 -6.166 -11.164 1.00 41.14 H new ATOM 0 HH22 ARG A 7 10.155 -4.483 -10.630 1.00 41.14 H new ATOM 128 N LYS A 8 10.440 -11.306 -4.533 1.00 52.32 N ATOM 129 CA LYS A 8 11.574 -12.056 -4.006 1.00 53.40 C ATOM 130 C LYS A 8 11.214 -12.728 -2.685 1.00 63.30 C ATOM 131 O LYS A 8 10.949 -13.930 -2.642 1.00 35.12 O ATOM 132 CB LYS A 8 12.776 -11.130 -3.809 1.00 3.04 C ATOM 133 CG LYS A 8 13.888 -11.746 -2.976 1.00 54.23 C ATOM 134 CD LYS A 8 14.107 -10.978 -1.683 1.00 73.43 C ATOM 135 CE LYS A 8 15.355 -10.113 -1.754 1.00 5.24 C ATOM 136 NZ LYS A 8 16.560 -10.835 -1.257 1.00 74.15 N ATOM 0 H LYS A 8 10.360 -10.355 -4.173 1.00 52.32 H new ATOM 0 HA LYS A 8 11.834 -12.830 -4.728 1.00 53.40 H new ATOM 0 HB2 LYS A 8 13.175 -10.854 -4.785 1.00 3.04 H new ATOM 0 HB3 LYS A 8 12.441 -10.210 -3.329 1.00 3.04 H new ATOM 0 HG2 LYS A 8 13.641 -12.783 -2.747 1.00 54.23 H new ATOM 0 HG3 LYS A 8 14.812 -11.759 -3.554 1.00 54.23 H new ATOM 0 HD2 LYS A 8 13.239 -10.351 -1.480 1.00 73.43 H new ATOM 0 HD3 LYS A 8 14.195 -11.679 -0.853 1.00 73.43 H new ATOM 0 HE2 LYS A 8 15.520 -9.797 -2.784 1.00 5.24 H new ATOM 0 HE3 LYS A 8 15.204 -9.209 -1.164 1.00 5.24 H new ATOM 0 HZ1 LYS A 8 17.390 -10.211 -1.322 1.00 74.15 H new ATOM 0 HZ2 LYS A 8 16.413 -11.114 -0.266 1.00 74.15 H new ATOM 0 HZ3 LYS A 8 16.719 -11.684 -1.836 1.00 74.15 H new ATOM 150 N CYS A 9 11.207 -11.946 -1.611 1.00 73.42 N ATOM 151 CA CYS A 9 10.879 -12.467 -0.289 1.00 11.03 C ATOM 152 C CYS A 9 9.556 -11.894 0.209 1.00 52.24 C ATOM 153 O CYS A 9 9.336 -10.683 0.206 1.00 54.53 O ATOM 154 CB CYS A 9 11.996 -12.138 0.703 1.00 71.21 C ATOM 155 SG CYS A 9 13.166 -13.490 0.971 1.00 21.15 S ATOM 0 H CYS A 9 11.425 -10.950 -1.630 1.00 73.42 H new ATOM 0 HA CYS A 9 10.779 -13.550 -0.367 1.00 11.03 H new ATOM 0 HB2 CYS A 9 12.541 -11.266 0.343 1.00 71.21 H new ATOM 0 HB3 CYS A 9 11.550 -11.863 1.659 1.00 71.21 H new ATOM 0 HG CYS A 9 14.074 -13.116 1.823 1.00 21.15 H new ATOM 161 N PRO A 10 8.652 -12.784 0.645 1.00 51.42 N ATOM 162 CA PRO A 10 7.334 -12.390 1.152 1.00 2.41 C ATOM 163 C PRO A 10 7.421 -11.672 2.495 1.00 72.21 C ATOM 164 O PRO A 10 6.432 -11.122 2.981 1.00 32.24 O ATOM 165 CB PRO A 10 6.600 -13.724 1.305 1.00 14.21 C ATOM 166 CG PRO A 10 7.680 -14.732 1.490 1.00 64.32 C ATOM 167 CD PRO A 10 8.847 -14.243 0.677 1.00 51.11 C ATOM 0 HA PRO A 10 6.834 -11.687 0.486 1.00 2.41 H new ATOM 0 HB2 PRO A 10 5.923 -13.708 2.159 1.00 14.21 H new ATOM 0 HB3 PRO A 10 5.997 -13.947 0.425 1.00 14.21 H new ATOM 0 HG2 PRO A 10 7.950 -14.826 2.542 1.00 64.32 H new ATOM 0 HG3 PRO A 10 7.356 -15.717 1.154 1.00 64.32 H new ATOM 0 HD2 PRO A 10 9.798 -14.511 1.137 1.00 51.11 H new ATOM 0 HD3 PRO A 10 8.846 -14.671 -0.326 1.00 51.11 H new ATOM 175 N LEU A 11 8.609 -11.681 3.089 1.00 13.23 N ATOM 176 CA LEU A 11 8.825 -11.030 4.377 1.00 53.21 C ATOM 177 C LEU A 11 8.646 -9.519 4.260 1.00 21.52 C ATOM 178 O LEU A 11 8.572 -8.813 5.266 1.00 72.02 O ATOM 179 CB LEU A 11 10.224 -11.350 4.904 1.00 25.11 C ATOM 180 CG LEU A 11 11.385 -10.650 4.196 1.00 71.12 C ATOM 181 CD1 LEU A 11 11.698 -9.323 4.869 1.00 44.24 C ATOM 182 CD2 LEU A 11 12.616 -11.545 4.177 1.00 12.42 C ATOM 0 H LEU A 11 9.437 -12.132 2.700 1.00 13.23 H new ATOM 0 HA LEU A 11 8.083 -11.412 5.079 1.00 53.21 H new ATOM 0 HB2 LEU A 11 10.260 -11.090 5.962 1.00 25.11 H new ATOM 0 HB3 LEU A 11 10.379 -12.427 4.835 1.00 25.11 H new ATOM 0 HG LEU A 11 11.090 -10.450 3.166 1.00 71.12 H new ATOM 0 HD11 LEU A 11 12.527 -8.839 4.352 1.00 44.24 H new ATOM 0 HD12 LEU A 11 10.820 -8.679 4.829 1.00 44.24 H new ATOM 0 HD13 LEU A 11 11.972 -9.498 5.909 1.00 44.24 H new ATOM 0 HD21 LEU A 11 13.432 -11.031 3.669 1.00 12.42 H new ATOM 0 HD22 LEU A 11 12.913 -11.776 5.200 1.00 12.42 H new ATOM 0 HD23 LEU A 11 12.385 -12.470 3.648 1.00 12.42 H new ATOM 194 N PHE A 12 8.576 -9.031 3.026 1.00 13.34 N ATOM 195 CA PHE A 12 8.404 -7.604 2.778 1.00 62.11 C ATOM 196 C PHE A 12 6.954 -7.184 2.999 1.00 1.11 C ATOM 197 O PHE A 12 6.310 -6.641 2.103 1.00 40.24 O ATOM 198 CB PHE A 12 8.835 -7.258 1.351 1.00 4.12 C ATOM 199 CG PHE A 12 10.303 -6.966 1.223 1.00 41.22 C ATOM 200 CD1 PHE A 12 10.901 -5.994 2.009 1.00 50.01 C ATOM 201 CD2 PHE A 12 11.085 -7.663 0.316 1.00 51.45 C ATOM 202 CE1 PHE A 12 12.251 -5.723 1.894 1.00 44.15 C ATOM 203 CE2 PHE A 12 12.436 -7.396 0.196 1.00 33.20 C ATOM 204 CZ PHE A 12 13.020 -6.424 0.985 1.00 35.40 C ATOM 0 H PHE A 12 8.636 -9.602 2.183 1.00 13.34 H new ATOM 0 HA PHE A 12 9.033 -7.060 3.483 1.00 62.11 H new ATOM 0 HB2 PHE A 12 8.579 -8.087 0.691 1.00 4.12 H new ATOM 0 HB3 PHE A 12 8.269 -6.392 1.009 1.00 4.12 H new ATOM 0 HD1 PHE A 12 10.305 -5.442 2.720 1.00 50.01 H new ATOM 0 HD2 PHE A 12 10.634 -8.423 -0.304 1.00 51.45 H new ATOM 0 HE1 PHE A 12 12.705 -4.964 2.514 1.00 44.15 H new ATOM 0 HE2 PHE A 12 13.035 -7.947 -0.514 1.00 33.20 H new ATOM 0 HZ PHE A 12 14.075 -6.213 0.892 1.00 35.40 H new ATOM 214 N GLY A 13 6.446 -7.441 4.201 1.00 44.41 N ATOM 215 CA GLY A 13 5.076 -7.084 4.519 1.00 2.40 C ATOM 216 C GLY A 13 4.840 -5.587 4.468 1.00 22.22 C ATOM 217 O GLY A 13 3.712 -5.135 4.271 1.00 1.13 O ATOM 0 H GLY A 13 6.959 -7.890 4.960 1.00 44.41 H new ATOM 0 HA2 GLY A 13 4.403 -7.579 3.819 1.00 2.40 H new ATOM 0 HA3 GLY A 13 4.829 -7.454 5.514 1.00 2.40 H new ATOM 221 N LYS A 14 5.907 -4.815 4.648 1.00 74.21 N ATOM 222 CA LYS A 14 5.812 -3.360 4.622 1.00 33.43 C ATOM 223 C LYS A 14 6.689 -2.777 3.519 1.00 72.41 C ATOM 224 O LYS A 14 6.399 -1.710 2.981 1.00 54.30 O ATOM 225 CB LYS A 14 6.223 -2.778 5.977 1.00 72.15 C ATOM 226 CG LYS A 14 7.485 -3.400 6.548 1.00 21.01 C ATOM 227 CD LYS A 14 8.403 -2.348 7.147 1.00 45.34 C ATOM 228 CE LYS A 14 8.971 -2.799 8.484 1.00 14.50 C ATOM 229 NZ LYS A 14 10.422 -2.488 8.604 1.00 41.00 N ATOM 0 H LYS A 14 6.848 -5.173 4.813 1.00 74.21 H new ATOM 0 HA LYS A 14 4.776 -3.092 4.417 1.00 33.43 H new ATOM 0 HB2 LYS A 14 6.373 -1.704 5.871 1.00 72.15 H new ATOM 0 HB3 LYS A 14 5.407 -2.917 6.686 1.00 72.15 H new ATOM 0 HG2 LYS A 14 7.218 -4.130 7.313 1.00 21.01 H new ATOM 0 HG3 LYS A 14 8.013 -3.940 5.762 1.00 21.01 H new ATOM 0 HD2 LYS A 14 9.219 -2.140 6.455 1.00 45.34 H new ATOM 0 HD3 LYS A 14 7.853 -1.417 7.280 1.00 45.34 H new ATOM 0 HE2 LYS A 14 8.427 -2.311 9.293 1.00 14.50 H new ATOM 0 HE3 LYS A 14 8.819 -3.872 8.600 1.00 14.50 H new ATOM 0 HZ1 LYS A 14 10.771 -2.811 9.529 1.00 41.00 H new ATOM 0 HZ2 LYS A 14 10.945 -2.974 7.848 1.00 41.00 H new ATOM 0 HZ3 LYS A 14 10.565 -1.461 8.519 1.00 41.00 H new ATOM 243 N GLY A 15 7.763 -3.487 3.186 1.00 51.15 N ATOM 244 CA GLY A 15 8.665 -3.024 2.147 1.00 74.01 C ATOM 245 C GLY A 15 7.984 -2.910 0.797 1.00 24.21 C ATOM 246 O GLY A 15 7.296 -1.929 0.522 1.00 52.51 O ATOM 0 H GLY A 15 8.024 -4.374 3.617 1.00 51.15 H new ATOM 0 HA2 GLY A 15 9.071 -2.053 2.429 1.00 74.01 H new ATOM 0 HA3 GLY A 15 9.508 -3.711 2.069 1.00 74.01 H new ATOM 250 N GLY A 16 8.179 -3.917 -0.049 1.00 70.30 N ATOM 251 CA GLY A 16 7.574 -3.905 -1.368 1.00 70.51 C ATOM 252 C GLY A 16 8.604 -3.842 -2.478 1.00 3.00 C ATOM 253 O GLY A 16 9.774 -4.161 -2.267 1.00 3.23 O ATOM 0 H GLY A 16 8.745 -4.741 0.156 1.00 70.30 H new ATOM 0 HA2 GLY A 16 6.964 -4.800 -1.493 1.00 70.51 H new ATOM 0 HA3 GLY A 16 6.904 -3.049 -1.449 1.00 70.51 H new