USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 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= 0.855 (180deg=-0.0493) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0493 (180deg=-0.353) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 41:sc= -0.614 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.364 -0.593 0.572 1.00 51.40 N ATOM 2 CA VAL A 1 2.110 -0.772 -0.668 1.00 35.40 C ATOM 3 C VAL A 1 3.106 0.362 -0.879 1.00 61.24 C ATOM 4 O VAL A 1 4.278 0.126 -1.169 1.00 64.45 O ATOM 5 CB VAL A 1 1.167 -0.846 -1.884 1.00 20.31 C ATOM 6 CG1 VAL A 1 1.955 -1.129 -3.154 1.00 51.30 C ATOM 7 CG2 VAL A 1 0.097 -1.905 -1.664 1.00 54.42 C ATOM 0 H1 VAL A 1 1.057 -1.520 0.930 1.00 51.40 H new ATOM 0 H2 VAL A 1 1.972 -0.133 1.279 1.00 51.40 H new ATOM 0 H3 VAL A 1 0.530 0.002 0.393 1.00 51.40 H new ATOM 0 HA VAL A 1 2.651 -1.714 -0.579 1.00 35.40 H new ATOM 0 HB VAL A 1 0.673 0.119 -1.999 1.00 20.31 H new ATOM 0 HG11 VAL A 1 1.272 -1.178 -4.002 1.00 51.30 H new ATOM 0 HG12 VAL A 1 2.680 -0.332 -3.317 1.00 51.30 H new ATOM 0 HG13 VAL A 1 2.478 -2.080 -3.054 1.00 51.30 H new ATOM 0 HG21 VAL A 1 -0.560 -1.944 -2.533 1.00 54.42 H new ATOM 0 HG22 VAL A 1 0.570 -2.877 -1.523 1.00 54.42 H new ATOM 0 HG23 VAL A 1 -0.487 -1.654 -0.778 1.00 54.42 H new ATOM 17 N ALA A 2 2.631 1.594 -0.732 1.00 5.44 N ATOM 18 CA ALA A 2 3.481 2.766 -0.904 1.00 23.03 C ATOM 19 C ALA A 2 3.525 3.605 0.369 1.00 32.52 C ATOM 20 O ALA A 2 4.034 3.161 1.399 1.00 54.12 O ATOM 21 CB ALA A 2 2.992 3.605 -2.075 1.00 1.44 C ATOM 0 H ALA A 2 1.662 1.807 -0.494 1.00 5.44 H new ATOM 0 HA ALA A 2 4.493 2.422 -1.115 1.00 23.03 H new ATOM 0 HB1 ALA A 2 3.636 4.477 -2.192 1.00 1.44 H new ATOM 0 HB2 ALA A 2 3.020 3.008 -2.987 1.00 1.44 H new ATOM 0 HB3 ALA A 2 1.969 3.932 -1.886 1.00 1.44 H new ATOM 27 N ARG A 3 2.989 4.818 0.291 1.00 13.13 N ATOM 28 CA ARG A 3 2.968 5.719 1.437 1.00 4.32 C ATOM 29 C ARG A 3 1.539 6.128 1.782 1.00 23.11 C ATOM 30 O ARG A 3 1.210 6.348 2.947 1.00 53.33 O ATOM 31 CB ARG A 3 3.811 6.964 1.149 1.00 34.55 C ATOM 32 CG ARG A 3 3.665 8.053 2.199 1.00 44.30 C ATOM 33 CD ARG A 3 3.025 9.304 1.618 1.00 15.23 C ATOM 34 NE ARG A 3 4.007 10.353 1.361 1.00 42.44 N ATOM 35 CZ ARG A 3 3.757 11.429 0.623 1.00 10.50 C ATOM 36 NH1 ARG A 3 2.562 11.598 0.074 1.00 60.53 N ATOM 37 NH2 ARG A 3 4.703 12.341 0.434 1.00 20.52 N ATOM 0 H ARG A 3 2.563 5.200 -0.554 1.00 13.13 H new ATOM 0 HA ARG A 3 3.392 5.190 2.291 1.00 4.32 H new ATOM 0 HB2 ARG A 3 4.860 6.675 1.081 1.00 34.55 H new ATOM 0 HB3 ARG A 3 3.528 7.368 0.177 1.00 34.55 H new ATOM 0 HG2 ARG A 3 3.059 7.684 3.026 1.00 44.30 H new ATOM 0 HG3 ARG A 3 4.645 8.300 2.607 1.00 44.30 H new ATOM 0 HD2 ARG A 3 2.513 9.051 0.689 1.00 15.23 H new ATOM 0 HD3 ARG A 3 2.268 9.677 2.308 1.00 15.23 H new ATOM 0 HE ARG A 3 4.936 10.254 1.770 1.00 42.44 H new ATOM 0 HH11 ARG A 3 1.831 10.901 0.218 1.00 60.53 H new ATOM 0 HH12 ARG A 3 2.373 12.425 -0.492 1.00 60.53 H new ATOM 0 HH21 ARG A 3 5.623 12.216 0.856 1.00 20.52 H new ATOM 0 HH22 ARG A 3 4.510 13.167 -0.133 1.00 20.52 H new ATOM 51 N GLY A 4 0.694 6.228 0.760 1.00 24.51 N ATOM 52 CA GLY A 4 -0.689 6.610 0.976 1.00 42.13 C ATOM 53 C GLY A 4 -1.479 5.541 1.704 1.00 53.13 C ATOM 54 O GLY A 4 -2.628 5.762 2.086 1.00 12.03 O ATOM 0 H GLY A 4 0.943 6.051 -0.213 1.00 24.51 H new ATOM 0 HA2 GLY A 4 -0.721 7.536 1.550 1.00 42.13 H new ATOM 0 HA3 GLY A 4 -1.161 6.815 0.015 1.00 42.13 H new ATOM 58 N TRP A 5 -0.864 4.380 1.894 1.00 31.31 N ATOM 59 CA TRP A 5 -1.519 3.271 2.580 1.00 51.42 C ATOM 60 C TRP A 5 -1.546 3.503 4.087 1.00 64.04 C ATOM 61 O TRP A 5 -1.426 2.562 4.872 1.00 44.32 O ATOM 62 CB TRP A 5 -0.804 1.956 2.266 1.00 41.30 C ATOM 63 CG TRP A 5 -1.256 1.325 0.984 1.00 53.51 C ATOM 64 CD1 TRP A 5 -1.935 0.149 0.844 1.00 34.24 C ATOM 65 CD2 TRP A 5 -1.060 1.837 -0.339 1.00 30.01 C ATOM 66 NE1 TRP A 5 -2.173 -0.102 -0.486 1.00 30.05 N ATOM 67 CE2 TRP A 5 -1.647 0.919 -1.232 1.00 22.02 C ATOM 68 CE3 TRP A 5 -0.448 2.982 -0.856 1.00 23.22 C ATOM 69 CZ2 TRP A 5 -1.637 1.112 -2.611 1.00 3.04 C ATOM 70 CZ3 TRP A 5 -0.438 3.172 -2.225 1.00 33.35 C ATOM 71 CH2 TRP A 5 -1.030 2.241 -3.089 1.00 52.42 C ATOM 0 H TRP A 5 0.087 4.181 1.583 1.00 31.31 H new ATOM 0 HA TRP A 5 -2.547 3.211 2.222 1.00 51.42 H new ATOM 0 HB2 TRP A 5 0.269 2.138 2.214 1.00 41.30 H new ATOM 0 HB3 TRP A 5 -0.970 1.256 3.085 1.00 41.30 H new ATOM 0 HD1 TRP A 5 -2.240 -0.490 1.659 1.00 34.24 H new ATOM 0 HE1 TRP A 5 -2.662 -0.916 -0.857 1.00 30.05 H new ATOM 0 HE3 TRP A 5 0.009 3.706 -0.197 1.00 23.22 H new ATOM 0 HZ2 TRP A 5 -2.092 0.396 -3.279 1.00 3.04 H new ATOM 0 HZ3 TRP A 5 0.034 4.052 -2.636 1.00 33.35 H new ATOM 0 HH2 TRP A 5 -1.007 2.418 -4.154 1.00 52.42 H new ATOM 82 N LYS A 6 -1.704 4.761 4.485 1.00 63.31 N ATOM 83 CA LYS A 6 -1.748 5.116 5.898 1.00 3.43 C ATOM 84 C LYS A 6 -3.039 5.856 6.233 1.00 31.44 C ATOM 85 O LYS A 6 -3.991 5.262 6.741 1.00 51.52 O ATOM 86 CB LYS A 6 -0.541 5.984 6.265 1.00 72.42 C ATOM 87 CG LYS A 6 0.677 5.182 6.692 1.00 54.54 C ATOM 88 CD LYS A 6 1.711 5.106 5.581 1.00 10.12 C ATOM 89 CE LYS A 6 3.028 4.534 6.084 1.00 14.33 C ATOM 90 NZ LYS A 6 3.673 5.427 7.087 1.00 72.32 N ATOM 0 H LYS A 6 -1.804 5.552 3.848 1.00 63.31 H new ATOM 0 HA LYS A 6 -1.716 4.195 6.479 1.00 3.43 H new ATOM 0 HB2 LYS A 6 -0.276 6.604 5.408 1.00 72.42 H new ATOM 0 HB3 LYS A 6 -0.822 6.660 7.073 1.00 72.42 H new ATOM 0 HG2 LYS A 6 1.123 5.639 7.575 1.00 54.54 H new ATOM 0 HG3 LYS A 6 0.370 4.175 6.974 1.00 54.54 H new ATOM 0 HD2 LYS A 6 1.330 4.486 4.770 1.00 10.12 H new ATOM 0 HD3 LYS A 6 1.879 6.101 5.170 1.00 10.12 H new ATOM 0 HE2 LYS A 6 2.852 3.555 6.529 1.00 14.33 H new ATOM 0 HE3 LYS A 6 3.704 4.385 5.242 1.00 14.33 H new ATOM 0 HZ1 LYS A 6 4.682 5.188 7.166 1.00 72.32 H new ATOM 0 HZ2 LYS A 6 3.574 6.417 6.785 1.00 72.32 H new ATOM 0 HZ3 LYS A 6 3.214 5.300 8.011 1.00 72.32 H new ATOM 104 N ARG A 7 -3.065 7.153 5.945 1.00 20.31 N ATOM 105 CA ARG A 7 -4.240 7.972 6.216 1.00 41.32 C ATOM 106 C ARG A 7 -5.214 7.931 5.042 1.00 44.44 C ATOM 107 O ARG A 7 -6.226 7.232 5.084 1.00 22.22 O ATOM 108 CB ARG A 7 -3.826 9.418 6.499 1.00 62.53 C ATOM 109 CG ARG A 7 -3.045 9.585 7.792 1.00 44.33 C ATOM 110 CD ARG A 7 -1.937 10.616 7.643 1.00 4.34 C ATOM 111 NE ARG A 7 -0.827 10.363 8.559 1.00 15.31 N ATOM 112 CZ ARG A 7 0.270 11.110 8.608 1.00 61.00 C ATOM 113 NH1 ARG A 7 0.404 12.151 7.798 1.00 43.01 N ATOM 114 NH2 ARG A 7 1.236 10.816 9.469 1.00 41.21 N ATOM 0 H ARG A 7 -2.286 7.659 5.524 1.00 20.31 H new ATOM 0 HA ARG A 7 -4.740 7.566 7.095 1.00 41.32 H new ATOM 0 HB2 ARG A 7 -3.221 9.783 5.669 1.00 62.53 H new ATOM 0 HB3 ARG A 7 -4.719 10.041 6.541 1.00 62.53 H new ATOM 0 HG2 ARG A 7 -3.722 9.889 8.591 1.00 44.33 H new ATOM 0 HG3 ARG A 7 -2.615 8.627 8.085 1.00 44.33 H new ATOM 0 HD2 ARG A 7 -1.569 10.607 6.617 1.00 4.34 H new ATOM 0 HD3 ARG A 7 -2.341 11.611 7.829 1.00 4.34 H new ATOM 0 HE ARG A 7 -0.899 9.569 9.196 1.00 15.31 H new ATOM 0 HH11 ARG A 7 -0.337 12.380 7.135 1.00 43.01 H new ATOM 0 HH12 ARG A 7 1.248 12.723 7.838 1.00 43.01 H new ATOM 0 HH21 ARG A 7 1.136 10.016 10.094 1.00 41.21 H new ATOM 0 HH22 ARG A 7 2.078 11.390 9.506 1.00 41.21 H new ATOM 128 N LYS A 8 -4.901 8.686 3.994 1.00 41.40 N ATOM 129 CA LYS A 8 -5.746 8.737 2.807 1.00 13.01 C ATOM 130 C LYS A 8 -5.578 7.476 1.965 1.00 14.23 C ATOM 131 O LYS A 8 -5.288 7.550 0.771 1.00 52.34 O ATOM 132 CB LYS A 8 -5.410 9.972 1.968 1.00 25.21 C ATOM 133 CG LYS A 8 -3.932 10.098 1.638 1.00 55.24 C ATOM 134 CD LYS A 8 -3.656 9.760 0.182 1.00 1.41 C ATOM 135 CE LYS A 8 -2.476 10.553 -0.360 1.00 14.44 C ATOM 136 NZ LYS A 8 -2.915 11.794 -1.056 1.00 54.22 N ATOM 0 H LYS A 8 -4.067 9.271 3.943 1.00 41.40 H new ATOM 0 HA LYS A 8 -6.784 8.799 3.134 1.00 13.01 H new ATOM 0 HB2 LYS A 8 -5.980 9.936 1.039 1.00 25.21 H new ATOM 0 HB3 LYS A 8 -5.731 10.864 2.505 1.00 25.21 H new ATOM 0 HG2 LYS A 8 -3.597 11.114 1.847 1.00 55.24 H new ATOM 0 HG3 LYS A 8 -3.356 9.434 2.282 1.00 55.24 H new ATOM 0 HD2 LYS A 8 -3.453 8.693 0.087 1.00 1.41 H new ATOM 0 HD3 LYS A 8 -4.543 9.970 -0.416 1.00 1.41 H new ATOM 0 HE2 LYS A 8 -1.806 10.814 0.460 1.00 14.44 H new ATOM 0 HE3 LYS A 8 -1.907 9.931 -1.051 1.00 14.44 H new ATOM 0 HZ1 LYS A 8 -2.082 12.306 -1.411 1.00 54.22 H new ATOM 0 HZ2 LYS A 8 -3.534 11.544 -1.854 1.00 54.22 H new ATOM 0 HZ3 LYS A 8 -3.436 12.400 -0.390 1.00 54.22 H new ATOM 150 N CYS A 9 -5.764 6.321 2.595 1.00 42.23 N ATOM 151 CA CYS A 9 -5.633 5.044 1.903 1.00 74.23 C ATOM 152 C CYS A 9 -6.253 5.114 0.511 1.00 74.40 C ATOM 153 O CYS A 9 -7.471 5.040 0.342 1.00 2.44 O ATOM 154 CB CYS A 9 -6.297 3.930 2.715 1.00 42.35 C ATOM 155 SG CYS A 9 -5.438 3.527 4.254 1.00 51.31 S ATOM 0 H CYS A 9 -6.006 6.243 3.583 1.00 42.23 H new ATOM 0 HA CYS A 9 -4.571 4.823 1.797 1.00 74.23 H new ATOM 0 HB2 CYS A 9 -7.320 4.226 2.949 1.00 42.35 H new ATOM 0 HB3 CYS A 9 -6.357 3.033 2.099 1.00 42.35 H new ATOM 0 HG CYS A 9 -5.037 4.623 4.827 1.00 51.31 H new ATOM 161 N PRO A 10 -5.398 5.260 -0.512 1.00 2.35 N ATOM 162 CA PRO A 10 -5.839 5.345 -1.907 1.00 20.40 C ATOM 163 C PRO A 10 -6.383 4.017 -2.424 1.00 44.23 C ATOM 164 O PRO A 10 -7.364 3.984 -3.168 1.00 31.02 O ATOM 165 CB PRO A 10 -4.563 5.730 -2.660 1.00 21.33 C ATOM 166 CG PRO A 10 -3.452 5.229 -1.803 1.00 61.50 C ATOM 167 CD PRO A 10 -3.934 5.355 -0.384 1.00 62.42 C ATOM 0 HA PRO A 10 -6.656 6.056 -2.034 1.00 20.40 H new ATOM 0 HB2 PRO A 10 -4.535 5.275 -3.650 1.00 21.33 H new ATOM 0 HB3 PRO A 10 -4.498 6.809 -2.803 1.00 21.33 H new ATOM 0 HG2 PRO A 10 -3.211 4.193 -2.043 1.00 61.50 H new ATOM 0 HG3 PRO A 10 -2.545 5.812 -1.960 1.00 61.50 H new ATOM 0 HD2 PRO A 10 -3.534 4.563 0.248 1.00 62.42 H new ATOM 0 HD3 PRO A 10 -3.630 6.302 0.061 1.00 62.42 H new ATOM 175 N LEU A 11 -5.740 2.925 -2.027 1.00 22.24 N ATOM 176 CA LEU A 11 -6.160 1.593 -2.450 1.00 5.31 C ATOM 177 C LEU A 11 -6.457 0.707 -1.245 1.00 12.45 C ATOM 178 O LEU A 11 -7.373 -0.115 -1.276 1.00 50.03 O ATOM 179 CB LEU A 11 -5.077 0.948 -3.317 1.00 74.40 C ATOM 180 CG LEU A 11 -5.206 -0.560 -3.540 1.00 14.35 C ATOM 181 CD1 LEU A 11 -4.601 -0.956 -4.878 1.00 14.55 C ATOM 182 CD2 LEU A 11 -4.542 -1.325 -2.404 1.00 60.24 C ATOM 0 H LEU A 11 -4.926 2.935 -1.413 1.00 22.24 H new ATOM 0 HA LEU A 11 -7.074 1.696 -3.036 1.00 5.31 H new ATOM 0 HB2 LEU A 11 -5.077 1.440 -4.289 1.00 74.40 H new ATOM 0 HB3 LEU A 11 -4.108 1.146 -2.860 1.00 74.40 H new ATOM 0 HG LEU A 11 -6.265 -0.817 -3.554 1.00 14.35 H new ATOM 0 HD11 LEU A 11 -4.702 -2.032 -5.019 1.00 14.55 H new ATOM 0 HD12 LEU A 11 -5.121 -0.434 -5.681 1.00 14.55 H new ATOM 0 HD13 LEU A 11 -3.545 -0.686 -4.894 1.00 14.55 H new ATOM 0 HD21 LEU A 11 -4.643 -2.396 -2.579 1.00 60.24 H new ATOM 0 HD22 LEU A 11 -3.485 -1.063 -2.358 1.00 60.24 H new ATOM 0 HD23 LEU A 11 -5.022 -1.064 -1.461 1.00 60.24 H new ATOM 194 N PHE A 12 -5.679 0.882 -0.182 1.00 0.14 N ATOM 195 CA PHE A 12 -5.860 0.099 1.035 1.00 1.44 C ATOM 196 C PHE A 12 -7.341 -0.135 1.316 1.00 13.22 C ATOM 197 O PHE A 12 -7.800 -1.275 1.380 1.00 4.34 O ATOM 198 CB PHE A 12 -5.210 0.809 2.225 1.00 43.02 C ATOM 199 CG PHE A 12 -4.394 -0.104 3.095 1.00 71.11 C ATOM 200 CD1 PHE A 12 -4.742 -1.438 3.240 1.00 44.43 C ATOM 201 CD2 PHE A 12 -3.280 0.371 3.768 1.00 62.25 C ATOM 202 CE1 PHE A 12 -3.993 -2.280 4.040 1.00 12.43 C ATOM 203 CE2 PHE A 12 -2.527 -0.467 4.569 1.00 13.33 C ATOM 204 CZ PHE A 12 -2.884 -1.794 4.705 1.00 50.01 C ATOM 0 H PHE A 12 -4.917 1.559 -0.139 1.00 0.14 H new ATOM 0 HA PHE A 12 -5.378 -0.868 0.890 1.00 1.44 H new ATOM 0 HB2 PHE A 12 -4.572 1.611 1.855 1.00 43.02 H new ATOM 0 HB3 PHE A 12 -5.988 1.274 2.830 1.00 43.02 H new ATOM 0 HD1 PHE A 12 -5.608 -1.823 2.722 1.00 44.43 H new ATOM 0 HD2 PHE A 12 -2.997 1.408 3.666 1.00 62.25 H new ATOM 0 HE1 PHE A 12 -4.275 -3.317 4.145 1.00 12.43 H new ATOM 0 HE2 PHE A 12 -1.661 -0.084 5.088 1.00 13.33 H new ATOM 0 HZ PHE A 12 -2.297 -2.451 5.330 1.00 50.01 H new ATOM 214 N GLY A 13 -8.085 0.954 1.484 1.00 54.54 N ATOM 215 CA GLY A 13 -9.507 0.847 1.756 1.00 3.24 C ATOM 216 C GLY A 13 -10.352 1.542 0.708 1.00 54.30 C ATOM 217 O GLY A 13 -11.378 2.145 1.026 1.00 43.41 O ATOM 0 H GLY A 13 -7.729 1.909 1.437 1.00 54.54 H new ATOM 0 HA2 GLY A 13 -9.786 -0.206 1.804 1.00 3.24 H new ATOM 0 HA3 GLY A 13 -9.720 1.278 2.734 1.00 3.24 H new ATOM 221 N LYS A 14 -9.922 1.460 -0.546 1.00 51.44 N ATOM 222 CA LYS A 14 -10.646 2.087 -1.646 1.00 62.45 C ATOM 223 C LYS A 14 -12.151 1.898 -1.485 1.00 2.21 C ATOM 224 O LYS A 14 -12.882 2.854 -1.230 1.00 51.12 O ATOM 225 CB LYS A 14 -10.188 1.501 -2.984 1.00 74.42 C ATOM 226 CG LYS A 14 -10.608 2.328 -4.186 1.00 54.53 C ATOM 227 CD LYS A 14 -9.407 2.773 -5.004 1.00 54.21 C ATOM 228 CE LYS A 14 -9.702 2.729 -6.496 1.00 4.23 C ATOM 229 NZ LYS A 14 -10.539 3.881 -6.930 1.00 51.41 N ATOM 0 H LYS A 14 -9.075 0.965 -0.827 1.00 51.44 H new ATOM 0 HA LYS A 14 -10.428 3.155 -1.630 1.00 62.45 H new ATOM 0 HB2 LYS A 14 -9.102 1.410 -2.978 1.00 74.42 H new ATOM 0 HB3 LYS A 14 -10.592 0.494 -3.087 1.00 74.42 H new ATOM 0 HG2 LYS A 14 -11.281 1.744 -4.814 1.00 54.53 H new ATOM 0 HG3 LYS A 14 -11.165 3.203 -3.850 1.00 54.53 H new ATOM 0 HD2 LYS A 14 -9.125 3.786 -4.717 1.00 54.21 H new ATOM 0 HD3 LYS A 14 -8.555 2.130 -4.781 1.00 54.21 H new ATOM 0 HE2 LYS A 14 -8.764 2.732 -7.052 1.00 4.23 H new ATOM 0 HE3 LYS A 14 -10.213 1.797 -6.738 1.00 4.23 H new ATOM 0 HZ1 LYS A 14 -10.718 3.815 -7.952 1.00 51.41 H new ATOM 0 HZ2 LYS A 14 -11.444 3.865 -6.418 1.00 51.41 H new ATOM 0 HZ3 LYS A 14 -10.040 4.770 -6.723 1.00 51.41 H new