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+ -155:sc= 0.755 (180deg=-0.0219) 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= 0.023 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.249 -0.614 0.588 1.00 63.23 N ATOM 2 CA VAL A 1 2.014 -0.838 -0.634 1.00 13.14 C ATOM 3 C VAL A 1 3.043 0.266 -0.847 1.00 63.04 C ATOM 4 O VAL A 1 4.213 -0.006 -1.116 1.00 40.10 O ATOM 5 CB VAL A 1 1.093 -0.912 -1.866 1.00 41.23 C ATOM 6 CG1 VAL A 1 1.907 -1.161 -3.127 1.00 3.42 C ATOM 7 CG2 VAL A 1 0.040 -1.993 -1.680 1.00 32.51 C ATOM 0 H1 VAL A 1 0.883 -1.522 0.940 1.00 63.23 H new ATOM 0 H2 VAL A 1 1.864 -0.186 1.309 1.00 63.23 H new ATOM 0 H3 VAL A 1 0.454 0.026 0.387 1.00 63.23 H new ATOM 0 HA VAL A 1 2.528 -1.792 -0.517 1.00 13.14 H new ATOM 0 HB VAL A 1 0.583 0.045 -1.974 1.00 41.23 H new ATOM 0 HG11 VAL A 1 1.239 -1.210 -3.987 1.00 3.42 H new ATOM 0 HG12 VAL A 1 2.619 -0.348 -3.267 1.00 3.42 H new ATOM 0 HG13 VAL A 1 2.446 -2.103 -3.032 1.00 3.42 H new ATOM 0 HG21 VAL A 1 -0.602 -2.031 -2.560 1.00 32.51 H new ATOM 0 HG22 VAL A 1 0.529 -2.958 -1.545 1.00 32.51 H new ATOM 0 HG23 VAL A 1 -0.563 -1.766 -0.801 1.00 32.51 H new ATOM 17 N ALA A 2 2.600 1.513 -0.726 1.00 32.12 N ATOM 18 CA ALA A 2 3.483 2.659 -0.903 1.00 62.41 C ATOM 19 C ALA A 2 3.530 3.516 0.357 1.00 54.32 C ATOM 20 O ALA A 2 4.013 3.077 1.400 1.00 10.35 O ATOM 21 CB ALA A 2 3.035 3.492 -2.095 1.00 34.53 C ATOM 0 H ALA A 2 1.634 1.755 -0.506 1.00 32.12 H new ATOM 0 HA ALA A 2 4.489 2.285 -1.093 1.00 62.41 H new ATOM 0 HB1 ALA A 2 3.704 4.344 -2.215 1.00 34.53 H new ATOM 0 HB2 ALA A 2 3.061 2.880 -2.997 1.00 34.53 H new ATOM 0 HB3 ALA A 2 2.019 3.849 -1.928 1.00 34.53 H new ATOM 27 N ARG A 3 3.025 4.741 0.252 1.00 12.21 N ATOM 28 CA ARG A 3 3.011 5.661 1.383 1.00 13.02 C ATOM 29 C ARG A 3 1.588 6.114 1.698 1.00 50.22 C ATOM 30 O ARG A 3 1.253 6.387 2.850 1.00 72.14 O ATOM 31 CB ARG A 3 3.892 6.877 1.090 1.00 35.11 C ATOM 32 CG ARG A 3 3.562 7.565 -0.225 1.00 23.23 C ATOM 33 CD ARG A 3 4.545 8.684 -0.529 1.00 43.41 C ATOM 34 NE ARG A 3 3.875 9.970 -0.699 1.00 55.45 N ATOM 35 CZ ARG A 3 3.085 10.257 -1.728 1.00 75.43 C ATOM 36 NH1 ARG A 3 2.867 9.352 -2.673 1.00 42.32 N ATOM 37 NH2 ARG A 3 2.510 11.449 -1.813 1.00 54.52 N ATOM 0 H ARG A 3 2.620 5.119 -0.605 1.00 12.21 H new ATOM 0 HA ARG A 3 3.407 5.135 2.252 1.00 13.02 H new ATOM 0 HB2 ARG A 3 3.787 7.596 1.903 1.00 35.11 H new ATOM 0 HB3 ARG A 3 4.936 6.564 1.075 1.00 35.11 H new ATOM 0 HG2 ARG A 3 3.579 6.834 -1.034 1.00 23.23 H new ATOM 0 HG3 ARG A 3 2.551 7.969 -0.182 1.00 23.23 H new ATOM 0 HD2 ARG A 3 5.271 8.758 0.280 1.00 43.41 H new ATOM 0 HD3 ARG A 3 5.101 8.442 -1.435 1.00 43.41 H new ATOM 0 HE ARG A 3 4.021 10.687 0.011 1.00 55.45 H new ATOM 0 HH11 ARG A 3 3.306 8.434 -2.611 1.00 42.32 H new ATOM 0 HH12 ARG A 3 2.260 9.575 -3.462 1.00 42.32 H new ATOM 0 HH21 ARG A 3 2.674 12.147 -1.088 1.00 54.52 H new ATOM 0 HH22 ARG A 3 1.904 11.668 -2.604 1.00 54.52 H new ATOM 51 N GLY A 4 0.755 6.193 0.664 1.00 30.53 N ATOM 52 CA GLY A 4 -0.621 6.614 0.851 1.00 72.40 C ATOM 53 C GLY A 4 -1.449 5.580 1.589 1.00 62.13 C ATOM 54 O GLY A 4 -2.598 5.836 1.947 1.00 12.21 O ATOM 0 H GLY A 4 1.009 5.973 -0.299 1.00 30.53 H new ATOM 0 HA2 GLY A 4 -0.638 7.552 1.406 1.00 72.40 H new ATOM 0 HA3 GLY A 4 -1.073 6.810 -0.121 1.00 72.40 H new ATOM 58 N TRP A 5 -0.865 4.409 1.815 1.00 63.24 N ATOM 59 CA TRP A 5 -1.557 3.332 2.513 1.00 31.32 C ATOM 60 C TRP A 5 -1.576 3.582 4.017 1.00 22.01 C ATOM 61 O TRP A 5 -1.433 2.654 4.813 1.00 22.31 O ATOM 62 CB TRP A 5 -0.887 1.989 2.215 1.00 11.43 C ATOM 63 CG TRP A 5 -1.348 1.367 0.932 1.00 42.42 C ATOM 64 CD1 TRP A 5 -2.076 0.221 0.792 1.00 73.21 C ATOM 65 CD2 TRP A 5 -1.109 1.858 -0.392 1.00 71.40 C ATOM 66 NE1 TRP A 5 -2.305 -0.031 -0.539 1.00 62.53 N ATOM 67 CE2 TRP A 5 -1.723 0.958 -1.286 1.00 43.31 C ATOM 68 CE3 TRP A 5 -0.439 2.969 -0.909 1.00 41.32 C ATOM 69 CZ2 TRP A 5 -1.683 1.138 -2.666 1.00 53.02 C ATOM 70 CZ3 TRP A 5 -0.400 3.146 -2.279 1.00 55.12 C ATOM 71 CH2 TRP A 5 -1.020 2.235 -3.145 1.00 11.10 C ATOM 0 H TRP A 5 0.086 4.181 1.525 1.00 63.24 H new ATOM 0 HA TRP A 5 -2.586 3.304 2.155 1.00 31.32 H new ATOM 0 HB2 TRP A 5 0.193 2.131 2.174 1.00 11.43 H new ATOM 0 HB3 TRP A 5 -1.087 1.301 3.036 1.00 11.43 H new ATOM 0 HD1 TRP A 5 -2.421 -0.397 1.608 1.00 73.21 H new ATOM 0 HE1 TRP A 5 -2.825 -0.826 -0.911 1.00 62.53 H new ATOM 0 HE3 TRP A 5 0.040 3.677 -0.250 1.00 41.32 H new ATOM 0 HZ2 TRP A 5 -2.159 0.436 -3.335 1.00 53.02 H new ATOM 0 HZ3 TRP A 5 0.117 4.001 -2.689 1.00 55.12 H new ATOM 0 HH2 TRP A 5 -0.974 2.402 -4.211 1.00 11.10 H new ATOM 82 N LYS A 6 -1.753 4.842 4.401 1.00 73.42 N ATOM 83 CA LYS A 6 -1.792 5.214 5.810 1.00 54.52 C ATOM 84 C LYS A 6 -3.092 5.939 6.145 1.00 50.20 C ATOM 85 O LYS A 6 -4.030 5.340 6.672 1.00 43.04 O ATOM 86 CB LYS A 6 -0.596 6.104 6.157 1.00 71.33 C ATOM 87 CG LYS A 6 0.594 5.335 6.705 1.00 41.45 C ATOM 88 CD LYS A 6 1.803 5.456 5.792 1.00 4.25 C ATOM 89 CE LYS A 6 3.101 5.238 6.556 1.00 40.15 C ATOM 90 NZ LYS A 6 4.075 4.429 5.773 1.00 65.43 N ATOM 0 H LYS A 6 -1.872 5.623 3.756 1.00 73.42 H new ATOM 0 HA LYS A 6 -1.742 4.301 6.403 1.00 54.52 H new ATOM 0 HB2 LYS A 6 -0.287 6.648 5.264 1.00 71.33 H new ATOM 0 HB3 LYS A 6 -0.907 6.847 6.891 1.00 71.33 H new ATOM 0 HG2 LYS A 6 0.846 5.711 7.696 1.00 41.45 H new ATOM 0 HG3 LYS A 6 0.328 4.284 6.821 1.00 41.45 H new ATOM 0 HD2 LYS A 6 1.727 4.726 4.986 1.00 4.25 H new ATOM 0 HD3 LYS A 6 1.813 6.442 5.329 1.00 4.25 H new ATOM 0 HE2 LYS A 6 3.545 6.203 6.802 1.00 40.15 H new ATOM 0 HE3 LYS A 6 2.887 4.736 7.500 1.00 40.15 H new ATOM 0 HZ1 LYS A 6 4.946 4.302 6.327 1.00 65.43 H new ATOM 0 HZ2 LYS A 6 3.662 3.499 5.560 1.00 65.43 H new ATOM 0 HZ3 LYS A 6 4.299 4.920 4.884 1.00 65.43 H new ATOM 104 N ARG A 7 -3.141 7.231 5.835 1.00 20.32 N ATOM 105 CA ARG A 7 -4.326 8.036 6.104 1.00 50.44 C ATOM 106 C ARG A 7 -5.279 8.015 4.912 1.00 10.31 C ATOM 107 O ARG A 7 -6.311 7.345 4.940 1.00 33.14 O ATOM 108 CB ARG A 7 -3.927 9.478 6.426 1.00 62.45 C ATOM 109 CG ARG A 7 -3.658 9.720 7.902 1.00 64.23 C ATOM 110 CD ARG A 7 -2.199 10.069 8.152 1.00 41.41 C ATOM 111 NE ARG A 7 -1.869 10.055 9.575 1.00 40.15 N ATOM 112 CZ ARG A 7 -2.212 11.022 10.418 1.00 4.31 C ATOM 113 NH1 ARG A 7 -2.891 12.075 9.984 1.00 31.04 N ATOM 114 NH2 ARG A 7 -1.875 10.937 11.699 1.00 42.42 N ATOM 0 H ARG A 7 -2.374 7.742 5.398 1.00 20.32 H new ATOM 0 HA ARG A 7 -4.838 7.607 6.965 1.00 50.44 H new ATOM 0 HB2 ARG A 7 -3.034 9.735 5.856 1.00 62.45 H new ATOM 0 HB3 ARG A 7 -4.720 10.148 6.095 1.00 62.45 H new ATOM 0 HG2 ARG A 7 -4.294 10.529 8.261 1.00 64.23 H new ATOM 0 HG3 ARG A 7 -3.923 8.830 8.472 1.00 64.23 H new ATOM 0 HD2 ARG A 7 -1.561 9.360 7.625 1.00 41.41 H new ATOM 0 HD3 ARG A 7 -1.987 11.056 7.740 1.00 41.41 H new ATOM 0 HE ARG A 7 -1.347 9.259 9.941 1.00 40.15 H new ATOM 0 HH11 ARG A 7 -3.151 12.144 9.000 1.00 31.04 H new ATOM 0 HH12 ARG A 7 -3.153 12.816 10.634 1.00 31.04 H new ATOM 0 HH21 ARG A 7 -1.352 10.129 12.036 1.00 42.42 H new ATOM 0 HH22 ARG A 7 -2.139 11.680 12.346 1.00 42.42 H new ATOM 128 N LYS A 8 -4.926 8.754 3.866 1.00 51.23 N ATOM 129 CA LYS A 8 -5.748 8.821 2.663 1.00 32.23 C ATOM 130 C LYS A 8 -5.589 7.557 1.825 1.00 71.33 C ATOM 131 O LYS A 8 -5.356 7.627 0.617 1.00 23.34 O ATOM 132 CB LYS A 8 -5.372 10.049 1.831 1.00 61.42 C ATOM 133 CG LYS A 8 -3.948 10.013 1.304 1.00 4.45 C ATOM 134 CD LYS A 8 -2.984 10.702 2.256 1.00 11.05 C ATOM 135 CE LYS A 8 -1.850 11.382 1.506 1.00 43.52 C ATOM 136 NZ LYS A 8 -0.718 11.732 2.409 1.00 53.23 N ATOM 0 H LYS A 8 -4.075 9.316 3.827 1.00 51.23 H new ATOM 0 HA LYS A 8 -6.791 8.904 2.969 1.00 32.23 H new ATOM 0 HB2 LYS A 8 -6.060 10.132 0.990 1.00 61.42 H new ATOM 0 HB3 LYS A 8 -5.503 10.944 2.439 1.00 61.42 H new ATOM 0 HG2 LYS A 8 -3.639 8.978 1.158 1.00 4.45 H new ATOM 0 HG3 LYS A 8 -3.907 10.499 0.329 1.00 4.45 H new ATOM 0 HD2 LYS A 8 -3.523 11.440 2.850 1.00 11.05 H new ATOM 0 HD3 LYS A 8 -2.574 9.971 2.952 1.00 11.05 H new ATOM 0 HE2 LYS A 8 -1.493 10.724 0.714 1.00 43.52 H new ATOM 0 HE3 LYS A 8 -2.224 12.286 1.025 1.00 43.52 H new ATOM 0 HZ1 LYS A 8 0.035 12.194 1.859 1.00 53.23 H new ATOM 0 HZ2 LYS A 8 -1.053 12.380 3.150 1.00 53.23 H new ATOM 0 HZ3 LYS A 8 -0.344 10.867 2.849 1.00 53.23 H new ATOM 150 N CYS A 9 -5.718 6.403 2.471 1.00 0.41 N ATOM 151 CA CYS A 9 -5.589 5.123 1.784 1.00 11.20 C ATOM 152 C CYS A 9 -6.242 5.177 0.407 1.00 53.12 C ATOM 153 O CYS A 9 -7.462 5.083 0.267 1.00 41.50 O ATOM 154 CB CYS A 9 -6.220 4.007 2.618 1.00 53.41 C ATOM 155 SG CYS A 9 -7.775 4.472 3.416 1.00 70.41 S ATOM 0 H CYS A 9 -5.912 6.328 3.470 1.00 0.41 H new ATOM 0 HA CYS A 9 -4.527 4.913 1.654 1.00 11.20 H new ATOM 0 HB2 CYS A 9 -6.397 3.144 1.976 1.00 53.41 H new ATOM 0 HB3 CYS A 9 -5.510 3.694 3.384 1.00 53.41 H new ATOM 0 HG CYS A 9 -8.232 3.463 4.096 1.00 70.41 H new ATOM 161 N PRO A 10 -5.413 5.333 -0.636 1.00 12.41 N ATOM 162 CA PRO A 10 -5.888 5.405 -2.021 1.00 21.30 C ATOM 163 C PRO A 10 -6.422 4.067 -2.520 1.00 64.54 C ATOM 164 O PRO A 10 -7.386 4.017 -3.285 1.00 13.51 O ATOM 165 CB PRO A 10 -4.636 5.807 -2.805 1.00 11.33 C ATOM 166 CG PRO A 10 -3.498 5.328 -1.972 1.00 65.22 C ATOM 167 CD PRO A 10 -3.948 5.452 -0.543 1.00 53.00 C ATOM 0 HA PRO A 10 -6.719 6.102 -2.132 1.00 21.30 H new ATOM 0 HB2 PRO A 10 -4.624 5.348 -3.794 1.00 11.33 H new ATOM 0 HB3 PRO A 10 -4.591 6.886 -2.954 1.00 11.33 H new ATOM 0 HG2 PRO A 10 -3.246 4.295 -2.213 1.00 65.22 H new ATOM 0 HG3 PRO A 10 -2.604 5.925 -2.153 1.00 65.22 H new ATOM 0 HD2 PRO A 10 -3.520 4.669 0.083 1.00 53.00 H new ATOM 0 HD3 PRO A 10 -3.649 6.406 -0.109 1.00 53.00 H new ATOM 175 N LEU A 11 -5.789 2.983 -2.084 1.00 75.20 N ATOM 176 CA LEU A 11 -6.201 1.642 -2.487 1.00 15.54 C ATOM 177 C LEU A 11 -6.522 0.782 -1.268 1.00 43.34 C ATOM 178 O LEU A 11 -7.428 -0.050 -1.304 1.00 14.21 O ATOM 179 CB LEU A 11 -5.104 0.979 -3.320 1.00 25.35 C ATOM 180 CG LEU A 11 -5.279 -0.515 -3.593 1.00 74.44 C ATOM 181 CD1 LEU A 11 -4.615 -0.899 -4.906 1.00 63.33 C ATOM 182 CD2 LEU A 11 -4.712 -1.338 -2.446 1.00 35.32 C ATOM 0 H LEU A 11 -4.989 3.006 -1.452 1.00 75.20 H new ATOM 0 HA LEU A 11 -7.103 1.732 -3.092 1.00 15.54 H new ATOM 0 HB2 LEU A 11 -5.039 1.497 -4.277 1.00 25.35 H new ATOM 0 HB3 LEU A 11 -4.151 1.126 -2.812 1.00 25.35 H new ATOM 0 HG LEU A 11 -6.345 -0.727 -3.673 1.00 74.44 H new ATOM 0 HD11 LEU A 11 -4.750 -1.966 -5.084 1.00 63.33 H new ATOM 0 HD12 LEU A 11 -5.068 -0.335 -5.721 1.00 63.33 H new ATOM 0 HD13 LEU A 11 -3.550 -0.671 -4.855 1.00 63.33 H new ATOM 0 HD21 LEU A 11 -4.846 -2.399 -2.658 1.00 35.32 H new ATOM 0 HD22 LEU A 11 -3.650 -1.122 -2.333 1.00 35.32 H new ATOM 0 HD23 LEU A 11 -5.234 -1.084 -1.523 1.00 35.32 H new ATOM 194 N PHE A 12 -5.773 0.990 -0.190 1.00 42.05 N ATOM 195 CA PHE A 12 -5.978 0.234 1.040 1.00 45.51 C ATOM 196 C PHE A 12 -7.465 0.041 1.318 1.00 73.41 C ATOM 197 O PHE A 12 -7.939 -1.085 1.463 1.00 74.34 O ATOM 198 CB PHE A 12 -5.316 0.950 2.219 1.00 1.52 C ATOM 199 CG PHE A 12 -4.526 0.035 3.110 1.00 63.44 C ATOM 200 CD1 PHE A 12 -4.917 -1.282 3.294 1.00 52.31 C ATOM 201 CD2 PHE A 12 -3.391 0.490 3.762 1.00 72.21 C ATOM 202 CE1 PHE A 12 -4.192 -2.126 4.113 1.00 33.14 C ATOM 203 CE2 PHE A 12 -2.662 -0.350 4.582 1.00 21.33 C ATOM 204 CZ PHE A 12 -3.063 -1.660 4.757 1.00 24.34 C ATOM 0 H PHE A 12 -5.019 1.675 -0.143 1.00 42.05 H new ATOM 0 HA PHE A 12 -5.520 -0.747 0.915 1.00 45.51 H new ATOM 0 HB2 PHE A 12 -4.657 1.729 1.837 1.00 1.52 H new ATOM 0 HB3 PHE A 12 -6.085 1.445 2.811 1.00 1.52 H new ATOM 0 HD1 PHE A 12 -5.798 -1.653 2.792 1.00 52.31 H new ATOM 0 HD2 PHE A 12 -3.072 1.513 3.628 1.00 72.21 H new ATOM 0 HE1 PHE A 12 -4.508 -3.150 4.249 1.00 33.14 H new ATOM 0 HE2 PHE A 12 -1.780 0.017 5.085 1.00 21.33 H new ATOM 0 HZ PHE A 12 -2.494 -2.319 5.397 1.00 24.34 H new ATOM 214 N GLY A 13 -8.197 1.148 1.392 1.00 41.53 N ATOM 215 CA GLY A 13 -9.623 1.080 1.653 1.00 62.22 C ATOM 216 C GLY A 13 -10.446 1.711 0.548 1.00 43.44 C ATOM 217 O GLY A 13 -11.479 2.329 0.807 1.00 23.23 O ATOM 0 H GLY A 13 -7.828 2.092 1.276 1.00 41.53 H new ATOM 0 HA2 GLY A 13 -9.918 0.037 1.771 1.00 62.22 H new ATOM 0 HA3 GLY A 13 -9.841 1.582 2.596 1.00 62.22 H new ATOM 221 N LYS A 14 -9.987 1.559 -0.690 1.00 72.22 N ATOM 222 CA LYS A 14 -10.687 2.119 -1.840 1.00 62.13 C ATOM 223 C LYS A 14 -12.194 1.927 -1.706 1.00 52.53 C ATOM 224 O LYS A 14 -12.970 2.856 -1.929 1.00 62.02 O ATOM 225 CB LYS A 14 -10.192 1.465 -3.132 1.00 42.14 C ATOM 226 CG LYS A 14 -9.977 2.450 -4.269 1.00 20.23 C ATOM 227 CD LYS A 14 -9.100 1.859 -5.360 1.00 4.42 C ATOM 228 CE LYS A 14 -8.602 2.932 -6.316 1.00 5.30 C ATOM 229 NZ LYS A 14 -7.761 2.359 -7.403 1.00 45.22 N ATOM 0 H LYS A 14 -9.133 1.052 -0.922 1.00 72.22 H new ATOM 0 HA LYS A 14 -10.476 3.188 -1.877 1.00 62.13 H new ATOM 0 HB2 LYS A 14 -9.255 0.945 -2.931 1.00 42.14 H new ATOM 0 HB3 LYS A 14 -10.913 0.711 -3.447 1.00 42.14 H new ATOM 0 HG2 LYS A 14 -10.940 2.736 -4.691 1.00 20.23 H new ATOM 0 HG3 LYS A 14 -9.516 3.359 -3.882 1.00 20.23 H new ATOM 0 HD2 LYS A 14 -8.249 1.349 -4.908 1.00 4.42 H new ATOM 0 HD3 LYS A 14 -9.663 1.109 -5.915 1.00 4.42 H new ATOM 0 HE2 LYS A 14 -9.454 3.453 -6.752 1.00 5.30 H new ATOM 0 HE3 LYS A 14 -8.025 3.672 -5.762 1.00 5.30 H new ATOM 0 HZ1 LYS A 14 -7.441 3.122 -8.033 1.00 45.22 H new ATOM 0 HZ2 LYS A 14 -6.934 1.883 -6.988 1.00 45.22 H new ATOM 0 HZ3 LYS A 14 -8.319 1.671 -7.948 1.00 45.22 H new