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 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.369 -2.139 -0.143 1.00 32.24 N ATOM 18 CA ALA A 2 4.614 -2.889 -0.250 1.00 21.12 C ATOM 19 C ALA A 2 4.385 -4.240 -0.919 1.00 65.12 C ATOM 20 O ALA A 2 4.536 -5.288 -0.291 1.00 31.12 O ATOM 21 CB ALA A 2 5.237 -3.078 1.126 1.00 75.04 C ATOM 0 HA ALA A 2 5.302 -2.316 -0.872 1.00 21.12 H new ATOM 0 HB1 ALA A 2 6.166 -3.640 1.031 1.00 75.04 H new ATOM 0 HB2 ALA A 2 5.446 -2.104 1.568 1.00 75.04 H new ATOM 0 HB3 ALA A 2 4.546 -3.626 1.766 1.00 75.04 H new ATOM 27 N ARG A 3 4.021 -4.208 -2.197 1.00 33.13 N ATOM 28 CA ARG A 3 3.769 -5.431 -2.950 1.00 44.43 C ATOM 29 C ARG A 3 5.063 -6.208 -3.172 1.00 24.41 C ATOM 30 O ARG A 3 5.041 -7.363 -3.596 1.00 32.01 O ATOM 31 CB ARG A 3 3.123 -5.101 -4.297 1.00 60.01 C ATOM 32 CG ARG A 3 2.827 -6.326 -5.147 1.00 23.12 C ATOM 33 CD ARG A 3 3.739 -6.395 -6.361 1.00 45.05 C ATOM 34 NE ARG A 3 3.029 -6.082 -7.598 1.00 53.12 N ATOM 35 CZ ARG A 3 3.550 -6.250 -8.808 1.00 70.53 C ATOM 36 NH1 ARG A 3 4.780 -6.727 -8.943 1.00 72.15 N ATOM 37 NH2 ARG A 3 2.840 -5.943 -9.887 1.00 5.55 N ATOM 0 H ARG A 3 3.894 -3.349 -2.732 1.00 33.13 H new ATOM 0 HA ARG A 3 3.087 -6.052 -2.369 1.00 44.43 H new ATOM 0 HB2 ARG A 3 2.194 -4.558 -4.122 1.00 60.01 H new ATOM 0 HB3 ARG A 3 3.782 -4.434 -4.853 1.00 60.01 H new ATOM 0 HG2 ARG A 3 2.952 -7.226 -4.545 1.00 23.12 H new ATOM 0 HG3 ARG A 3 1.787 -6.302 -5.473 1.00 23.12 H new ATOM 0 HD2 ARG A 3 4.567 -5.698 -6.232 1.00 45.05 H new ATOM 0 HD3 ARG A 3 4.171 -7.393 -6.434 1.00 45.05 H new ATOM 0 HE ARG A 3 2.080 -5.714 -7.529 1.00 53.12 H new ATOM 0 HH11 ARG A 3 5.328 -6.966 -8.116 1.00 72.15 H new ATOM 0 HH12 ARG A 3 5.178 -6.855 -9.873 1.00 72.15 H new ATOM 0 HH21 ARG A 3 1.893 -5.578 -9.787 1.00 5.55 H new ATOM 0 HH22 ARG A 3 3.242 -6.073 -10.816 1.00 5.55 H new ATOM 51 N GLY A 4 6.191 -5.566 -2.882 1.00 61.20 N ATOM 52 CA GLY A 4 7.479 -6.213 -3.057 1.00 13.44 C ATOM 53 C GLY A 4 7.598 -7.493 -2.255 1.00 32.52 C ATOM 54 O GLY A 4 8.508 -8.291 -2.479 1.00 5.04 O ATOM 0 H GLY A 4 6.236 -4.610 -2.529 1.00 61.20 H new ATOM 0 HA2 GLY A 4 7.630 -6.434 -4.113 1.00 13.44 H new ATOM 0 HA3 GLY A 4 8.271 -5.526 -2.759 1.00 13.44 H new ATOM 58 N TRP A 5 6.678 -7.690 -1.318 1.00 34.52 N ATOM 59 CA TRP A 5 6.685 -8.883 -0.479 1.00 32.44 C ATOM 60 C TRP A 5 6.273 -10.114 -1.279 1.00 22.34 C ATOM 61 O TRP A 5 6.787 -11.211 -1.058 1.00 31.21 O ATOM 62 CB TRP A 5 5.746 -8.698 0.715 1.00 62.12 C ATOM 63 CG TRP A 5 4.296 -8.808 0.353 1.00 60.15 C ATOM 64 CD1 TRP A 5 3.618 -8.045 -0.554 1.00 54.32 C ATOM 65 CD2 TRP A 5 3.346 -9.734 0.891 1.00 61.22 C ATOM 66 NE1 TRP A 5 2.303 -8.441 -0.612 1.00 0.41 N ATOM 67 CE2 TRP A 5 2.111 -9.476 0.264 1.00 2.12 C ATOM 68 CE3 TRP A 5 3.419 -10.758 1.839 1.00 12.24 C ATOM 69 CZ2 TRP A 5 0.961 -10.204 0.558 1.00 42.40 C ATOM 70 CZ3 TRP A 5 2.276 -11.479 2.130 1.00 4.10 C ATOM 71 CH2 TRP A 5 1.061 -11.200 1.491 1.00 42.13 C ATOM 0 H TRP A 5 5.918 -7.039 -1.120 1.00 34.52 H new ATOM 0 HA TRP A 5 7.701 -9.033 -0.114 1.00 32.44 H new ATOM 0 HB2 TRP A 5 5.982 -9.445 1.473 1.00 62.12 H new ATOM 0 HB3 TRP A 5 5.928 -7.721 1.163 1.00 62.12 H new ATOM 0 HD1 TRP A 5 4.051 -7.248 -1.140 1.00 54.32 H new ATOM 0 HE1 TRP A 5 1.586 -8.030 -1.211 1.00 0.41 H new ATOM 0 HE3 TRP A 5 4.352 -10.982 2.335 1.00 12.24 H new ATOM 0 HZ2 TRP A 5 0.023 -9.990 0.067 1.00 42.40 H new ATOM 0 HZ3 TRP A 5 2.321 -12.271 2.863 1.00 4.10 H new ATOM 0 HH2 TRP A 5 0.186 -11.782 1.740 1.00 42.13 H new ATOM 82 N LYS A 6 5.344 -9.926 -2.209 1.00 74.21 N ATOM 83 CA LYS A 6 4.863 -11.021 -3.044 1.00 4.10 C ATOM 84 C LYS A 6 5.901 -11.397 -4.097 1.00 73.51 C ATOM 85 O LYS A 6 5.839 -12.478 -4.685 1.00 14.44 O ATOM 86 CB LYS A 6 3.549 -10.632 -3.724 1.00 33.31 C ATOM 87 CG LYS A 6 3.147 -11.568 -4.851 1.00 31.11 C ATOM 88 CD LYS A 6 3.653 -11.072 -6.195 1.00 13.40 C ATOM 89 CE LYS A 6 4.182 -12.214 -7.048 1.00 73.31 C ATOM 90 NZ LYS A 6 3.749 -12.093 -8.468 1.00 4.40 N ATOM 0 H LYS A 6 4.908 -9.025 -2.404 1.00 74.21 H new ATOM 0 HA LYS A 6 4.691 -11.886 -2.403 1.00 4.10 H new ATOM 0 HB2 LYS A 6 2.755 -10.614 -2.978 1.00 33.31 H new ATOM 0 HB3 LYS A 6 3.639 -9.620 -4.118 1.00 33.31 H new ATOM 0 HG2 LYS A 6 3.544 -12.564 -4.657 1.00 31.11 H new ATOM 0 HG3 LYS A 6 2.061 -11.658 -4.881 1.00 31.11 H new ATOM 0 HD2 LYS A 6 2.846 -10.565 -6.724 1.00 13.40 H new ATOM 0 HD3 LYS A 6 4.443 -10.337 -6.039 1.00 13.40 H new ATOM 0 HE2 LYS A 6 5.271 -12.229 -7.000 1.00 73.31 H new ATOM 0 HE3 LYS A 6 3.832 -13.163 -6.641 1.00 73.31 H new ATOM 0 HZ1 LYS A 6 4.130 -12.890 -9.016 1.00 4.40 H new ATOM 0 HZ2 LYS A 6 2.710 -12.105 -8.516 1.00 4.40 H new ATOM 0 HZ3 LYS A 6 4.104 -11.199 -8.864 1.00 4.40 H new ATOM 104 N ARG A 7 6.854 -10.501 -4.330 1.00 13.25 N ATOM 105 CA ARG A 7 7.904 -10.740 -5.312 1.00 4.24 C ATOM 106 C ARG A 7 8.799 -11.899 -4.880 1.00 55.51 C ATOM 107 O ARG A 7 8.612 -13.036 -5.314 1.00 3.34 O ATOM 108 CB ARG A 7 8.746 -9.477 -5.507 1.00 22.42 C ATOM 109 CG ARG A 7 8.228 -8.564 -6.606 1.00 24.11 C ATOM 110 CD ARG A 7 8.134 -9.293 -7.937 1.00 54.22 C ATOM 111 NE ARG A 7 8.552 -8.449 -9.054 1.00 34.42 N ATOM 112 CZ ARG A 7 9.820 -8.165 -9.326 1.00 25.55 C ATOM 113 NH1 ARG A 7 10.790 -8.655 -8.566 1.00 23.33 N ATOM 114 NH2 ARG A 7 10.121 -7.390 -10.360 1.00 24.34 N ATOM 0 H ARG A 7 6.920 -9.603 -3.852 1.00 13.25 H new ATOM 0 HA ARG A 7 7.430 -11.002 -6.258 1.00 4.24 H new ATOM 0 HB2 ARG A 7 8.776 -8.922 -4.569 1.00 22.42 H new ATOM 0 HB3 ARG A 7 9.771 -9.766 -5.739 1.00 22.42 H new ATOM 0 HG2 ARG A 7 7.246 -8.181 -6.329 1.00 24.11 H new ATOM 0 HG3 ARG A 7 8.889 -7.703 -6.707 1.00 24.11 H new ATOM 0 HD2 ARG A 7 8.757 -10.187 -7.905 1.00 54.22 H new ATOM 0 HD3 ARG A 7 7.108 -9.624 -8.097 1.00 54.22 H new ATOM 0 HE ARG A 7 7.830 -8.056 -9.658 1.00 34.42 H new ATOM 0 HH11 ARG A 7 10.563 -9.252 -7.770 1.00 23.33 H new ATOM 0 HH12 ARG A 7 11.763 -8.435 -8.777 1.00 23.33 H new ATOM 0 HH21 ARG A 7 9.378 -7.012 -10.947 1.00 24.34 H new ATOM 0 HH22 ARG A 7 11.096 -7.173 -10.568 1.00 24.34 H new ATOM 128 N LYS A 8 9.770 -11.602 -4.024 1.00 24.11 N ATOM 129 CA LYS A 8 10.694 -12.618 -3.532 1.00 52.33 C ATOM 130 C LYS A 8 10.267 -13.121 -2.157 1.00 71.32 C ATOM 131 O LYS A 8 9.704 -14.210 -2.032 1.00 1.44 O ATOM 132 CB LYS A 8 12.115 -12.054 -3.462 1.00 54.40 C ATOM 133 CG LYS A 8 12.162 -10.546 -3.280 1.00 63.40 C ATOM 134 CD LYS A 8 12.104 -9.821 -4.614 1.00 64.52 C ATOM 135 CE LYS A 8 13.427 -9.143 -4.937 1.00 55.54 C ATOM 136 NZ LYS A 8 13.622 -7.900 -4.140 1.00 33.22 N ATOM 0 H LYS A 8 9.938 -10.666 -3.656 1.00 24.11 H new ATOM 0 HA LYS A 8 10.677 -13.457 -4.228 1.00 52.33 H new ATOM 0 HB2 LYS A 8 12.645 -12.528 -2.636 1.00 54.40 H new ATOM 0 HB3 LYS A 8 12.647 -12.318 -4.376 1.00 54.40 H new ATOM 0 HG2 LYS A 8 11.327 -10.228 -2.655 1.00 63.40 H new ATOM 0 HG3 LYS A 8 13.076 -10.270 -2.755 1.00 63.40 H new ATOM 0 HD2 LYS A 8 11.854 -10.529 -5.404 1.00 64.52 H new ATOM 0 HD3 LYS A 8 11.308 -9.076 -4.591 1.00 64.52 H new ATOM 0 HE2 LYS A 8 14.247 -9.834 -4.739 1.00 55.54 H new ATOM 0 HE3 LYS A 8 13.462 -8.902 -6.000 1.00 55.54 H new ATOM 0 HZ1 LYS A 8 14.535 -7.468 -4.389 1.00 33.22 H new ATOM 0 HZ2 LYS A 8 12.854 -7.231 -4.347 1.00 33.22 H new ATOM 0 HZ3 LYS A 8 13.614 -8.133 -3.126 1.00 33.22 H new ATOM 150 N CYS A 9 10.537 -12.323 -1.130 1.00 75.32 N ATOM 151 CA CYS A 9 10.179 -12.688 0.236 1.00 23.31 C ATOM 152 C CYS A 9 8.972 -11.889 0.714 1.00 12.25 C ATOM 153 O CYS A 9 8.901 -10.670 0.556 1.00 52.14 O ATOM 154 CB CYS A 9 11.364 -12.456 1.175 1.00 44.14 C ATOM 155 SG CYS A 9 12.881 -13.301 0.671 1.00 24.33 S ATOM 0 H CYS A 9 11.002 -11.420 -1.217 1.00 75.32 H new ATOM 0 HA CYS A 9 9.918 -13.746 0.246 1.00 23.31 H new ATOM 0 HB2 CYS A 9 11.560 -11.386 1.237 1.00 44.14 H new ATOM 0 HB3 CYS A 9 11.091 -12.789 2.176 1.00 44.14 H new ATOM 0 HG CYS A 9 13.826 -13.042 1.525 1.00 24.33 H new ATOM 161 N PRO A 10 7.997 -12.590 1.313 1.00 4.53 N ATOM 162 CA PRO A 10 6.774 -11.965 1.826 1.00 60.50 C ATOM 163 C PRO A 10 7.036 -11.096 3.051 1.00 22.31 C ATOM 164 O PRO A 10 6.150 -10.378 3.516 1.00 5.34 O ATOM 165 CB PRO A 10 5.894 -13.162 2.197 1.00 4.15 C ATOM 166 CG PRO A 10 6.854 -14.269 2.466 1.00 64.03 C ATOM 167 CD PRO A 10 8.015 -14.045 1.536 1.00 1.15 C ATOM 0 HA PRO A 10 6.321 -11.295 1.095 1.00 60.50 H new ATOM 0 HB2 PRO A 10 5.282 -12.947 3.073 1.00 4.15 H new ATOM 0 HB3 PRO A 10 5.212 -13.418 1.387 1.00 4.15 H new ATOM 0 HG2 PRO A 10 7.180 -14.259 3.506 1.00 64.03 H new ATOM 0 HG3 PRO A 10 6.391 -15.239 2.286 1.00 64.03 H new ATOM 0 HD2 PRO A 10 8.955 -14.372 1.981 1.00 1.15 H new ATOM 0 HD3 PRO A 10 7.895 -14.596 0.603 1.00 1.15 H new ATOM 175 N LEU A 11 8.257 -11.166 3.570 1.00 43.35 N ATOM 176 CA LEU A 11 8.637 -10.384 4.741 1.00 34.14 C ATOM 177 C LEU A 11 8.874 -8.924 4.369 1.00 64.24 C ATOM 178 O LEU A 11 9.149 -8.089 5.231 1.00 74.22 O ATOM 179 CB LEU A 11 9.895 -10.970 5.384 1.00 1.30 C ATOM 180 CG LEU A 11 11.224 -10.571 4.742 1.00 4.53 C ATOM 181 CD1 LEU A 11 11.821 -9.366 5.454 1.00 35.23 C ATOM 182 CD2 LEU A 11 12.198 -11.740 4.761 1.00 2.34 C ATOM 0 H LEU A 11 9.001 -11.757 3.198 1.00 43.35 H new ATOM 0 HA LEU A 11 7.817 -10.427 5.457 1.00 34.14 H new ATOM 0 HB2 LEU A 11 9.916 -10.671 6.432 1.00 1.30 H new ATOM 0 HB3 LEU A 11 9.817 -12.057 5.364 1.00 1.30 H new ATOM 0 HG LEU A 11 11.036 -10.297 3.704 1.00 4.53 H new ATOM 0 HD11 LEU A 11 12.766 -9.097 4.983 1.00 35.23 H new ATOM 0 HD12 LEU A 11 11.130 -8.525 5.388 1.00 35.23 H new ATOM 0 HD13 LEU A 11 11.994 -9.612 6.502 1.00 35.23 H new ATOM 0 HD21 LEU A 11 13.138 -11.438 4.300 1.00 2.34 H new ATOM 0 HD22 LEU A 11 12.381 -12.045 5.791 1.00 2.34 H new ATOM 0 HD23 LEU A 11 11.774 -12.576 4.205 1.00 2.34 H new ATOM 194 N PHE A 12 8.765 -8.623 3.079 1.00 65.01 N ATOM 195 CA PHE A 12 8.967 -7.263 2.592 1.00 64.53 C ATOM 196 C PHE A 12 7.712 -6.420 2.796 1.00 22.35 C ATOM 197 O PHE A 12 7.657 -5.261 2.389 1.00 13.22 O ATOM 198 CB PHE A 12 9.347 -7.281 1.110 1.00 63.34 C ATOM 199 CG PHE A 12 10.477 -6.352 0.769 1.00 11.11 C ATOM 200 CD1 PHE A 12 11.681 -6.425 1.450 1.00 23.33 C ATOM 201 CD2 PHE A 12 10.335 -5.405 -0.232 1.00 73.15 C ATOM 202 CE1 PHE A 12 12.722 -5.571 1.139 1.00 11.34 C ATOM 203 CE2 PHE A 12 11.372 -4.548 -0.548 1.00 42.02 C ATOM 204 CZ PHE A 12 12.568 -4.632 0.138 1.00 13.31 C ATOM 0 H PHE A 12 8.538 -9.302 2.352 1.00 65.01 H new ATOM 0 HA PHE A 12 9.780 -6.816 3.164 1.00 64.53 H new ATOM 0 HB2 PHE A 12 9.624 -8.296 0.827 1.00 63.34 H new ATOM 0 HB3 PHE A 12 8.474 -7.011 0.516 1.00 63.34 H new ATOM 0 HD1 PHE A 12 11.808 -7.158 2.233 1.00 23.33 H new ATOM 0 HD2 PHE A 12 9.402 -5.336 -0.772 1.00 73.15 H new ATOM 0 HE1 PHE A 12 13.655 -5.638 1.678 1.00 11.34 H new ATOM 0 HE2 PHE A 12 11.248 -3.814 -1.330 1.00 42.02 H new ATOM 0 HZ PHE A 12 13.381 -3.965 -0.108 1.00 13.31 H new ATOM 214 N GLY A 13 6.705 -7.013 3.431 1.00 61.01 N ATOM 215 CA GLY A 13 5.464 -6.303 3.678 1.00 32.25 C ATOM 216 C GLY A 13 5.690 -4.941 4.304 1.00 33.24 C ATOM 217 O GLY A 13 4.895 -4.021 4.110 1.00 4.35 O ATOM 0 H GLY A 13 6.727 -7.972 3.778 1.00 61.01 H new ATOM 0 HA2 GLY A 13 4.925 -6.183 2.738 1.00 32.25 H new ATOM 0 HA3 GLY A 13 4.831 -6.901 4.334 1.00 32.25 H new ATOM 221 N LYS A 14 6.775 -4.812 5.059 1.00 3.53 N ATOM 222 CA LYS A 14 7.105 -3.553 5.717 1.00 15.41 C ATOM 223 C LYS A 14 7.896 -2.642 4.784 1.00 50.20 C ATOM 224 O LYS A 14 7.783 -1.419 4.852 1.00 45.41 O ATOM 225 CB LYS A 14 7.908 -3.815 6.993 1.00 14.12 C ATOM 226 CG LYS A 14 9.166 -4.633 6.762 1.00 22.14 C ATOM 227 CD LYS A 14 9.153 -5.918 7.574 1.00 54.14 C ATOM 228 CE LYS A 14 9.250 -5.636 9.065 1.00 23.31 C ATOM 229 NZ LYS A 14 10.318 -6.447 9.714 1.00 73.11 N ATOM 0 H LYS A 14 7.442 -5.565 5.231 1.00 3.53 H new ATOM 0 HA LYS A 14 6.172 -3.054 5.979 1.00 15.41 H new ATOM 0 HB2 LYS A 14 8.183 -2.860 7.442 1.00 14.12 H new ATOM 0 HB3 LYS A 14 7.274 -4.334 7.711 1.00 14.12 H new ATOM 0 HG2 LYS A 14 9.256 -4.872 5.702 1.00 22.14 H new ATOM 0 HG3 LYS A 14 10.041 -4.041 7.031 1.00 22.14 H new ATOM 0 HD2 LYS A 14 8.237 -6.472 7.366 1.00 54.14 H new ATOM 0 HD3 LYS A 14 9.985 -6.552 7.268 1.00 54.14 H new ATOM 0 HE2 LYS A 14 9.452 -4.577 9.222 1.00 23.31 H new ATOM 0 HE3 LYS A 14 8.292 -5.851 9.539 1.00 23.31 H new ATOM 0 HZ1 LYS A 14 10.353 -6.226 10.730 1.00 73.11 H new ATOM 0 HZ2 LYS A 14 10.112 -7.458 9.586 1.00 73.11 H new ATOM 0 HZ3 LYS A 14 11.236 -6.223 9.280 1.00 73.11 H new ATOM 243 N GLY A 15 8.696 -3.247 3.911 1.00 22.24 N ATOM 244 CA GLY A 15 9.493 -2.475 2.976 1.00 23.13 C ATOM 245 C GLY A 15 8.656 -1.852 1.877 1.00 32.11 C ATOM 246 O GLY A 15 8.063 -0.790 2.065 1.00 63.44 O ATOM 0 H GLY A 15 8.806 -4.258 3.835 1.00 22.24 H new ATOM 0 HA2 GLY A 15 10.021 -1.689 3.516 1.00 23.13 H new ATOM 0 HA3 GLY A 15 10.250 -3.120 2.530 1.00 23.13 H new ATOM 250 N GLY A 16 8.608 -2.514 0.725 1.00 55.44 N ATOM 251 CA GLY A 16 7.835 -2.002 -0.393 1.00 5.04 C ATOM 252 C GLY A 16 8.643 -1.076 -1.280 1.00 64.00 C ATOM 253 O GLY A 16 9.499 -1.526 -2.042 1.00 72.12 O ATOM 0 H GLY A 16 9.090 -3.395 0.545 1.00 55.44 H new ATOM 0 HA2 GLY A 16 7.464 -2.837 -0.987 1.00 5.04 H new ATOM 0 HA3 GLY A 16 6.963 -1.468 -0.014 1.00 5.04 H new