USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (62 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 NoAdj-H: A 7 DAB H2 : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot 136:sc= 0.711 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0114 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 4.294 3.588 -0.212 1.00 22.22 N HETATM 2 CA 4N3 A 1 5.465 2.725 -0.111 1.00 43.51 C HETATM 3 CB 4N3 A 1 5.727 2.302 1.346 1.00 21.11 C HETATM 4 CG1 4N3 A 1 4.621 1.382 1.842 1.00 51.13 C HETATM 5 CG2 4N3 A 1 5.856 3.525 2.242 1.00 20.30 C HETATM 6 C 4N3 A 1 6.707 3.418 -0.658 1.00 62.15 C HETATM 7 O 4N3 A 1 7.814 3.334 -0.190 1.00 0.11 O HETATM 8 CO1 4N3 A 1 3.422 3.467 -1.207 1.00 75.13 C HETATM 9 O2 4N3 A 1 3.227 4.354 -2.038 1.00 45.04 O HETATM 10 CD 4N3 A 1 2.647 2.138 -1.281 1.00 35.13 C HETATM 11 CE 4N3 A 1 1.175 2.379 -0.894 1.00 5.03 C HETATM 12 CF 4N3 A 1 0.331 1.156 -1.298 1.00 72.05 C HETATM 13 CH 4N3 A 1 -1.077 1.281 -0.687 1.00 21.00 C HETATM 14 CI 4N3 A 1 -1.079 0.670 0.727 1.00 10.53 C HETATM 15 CJ 4N3 A 1 -1.217 -0.860 0.624 1.00 45.24 C HETATM 16 CK 4N3 A 1 -1.437 -1.452 2.028 1.00 13.23 C HETATM 41 N 4FO A 2 6.526 4.187 -1.768 1.00 4.15 N HETATM 42 CA 4FO A 2 7.616 4.847 -2.503 1.00 22.53 C HETATM 43 C 4FO A 2 7.114 5.437 -3.815 1.00 72.10 C HETATM 44 O 4FO A 2 5.993 5.940 -3.874 1.00 12.12 O HETATM 45 CB 4FO A 2 8.279 5.947 -1.634 1.00 41.11 C HETATM 46 CG 4FO A 2 7.477 7.242 -1.345 1.00 63.32 C HETATM 47 NZ 4FO A 2 7.895 7.917 -0.052 1.00 43.25 N ATOM 57 N GLY A 3 7.932 5.368 -4.861 1.00 54.13 N ATOM 58 CA GLY A 3 7.531 5.896 -6.152 1.00 55.12 C ATOM 59 C GLY A 3 8.255 5.226 -7.303 1.00 0.31 C ATOM 60 O GLY A 3 8.072 4.035 -7.552 1.00 34.25 O ATOM 0 H GLY A 3 8.865 4.956 -4.837 1.00 54.13 H new ATOM 0 HA2 GLY A 3 6.456 5.764 -6.277 1.00 55.12 H new ATOM 0 HA3 GLY A 3 7.726 6.968 -6.179 1.00 55.12 H new ATOM 64 N SER A 4 9.079 5.994 -8.008 1.00 45.23 N ATOM 65 CA SER A 4 9.830 5.469 -9.143 1.00 0.21 C ATOM 66 C SER A 4 8.889 4.891 -10.196 1.00 24.13 C ATOM 67 O SER A 4 8.470 3.737 -10.102 1.00 42.25 O ATOM 68 CB SER A 4 10.815 4.395 -8.677 1.00 73.01 C ATOM 69 OG SER A 4 11.846 4.958 -7.884 1.00 71.55 O ATOM 0 H SER A 4 9.244 6.982 -7.814 1.00 45.23 H new ATOM 0 HA SER A 4 10.387 6.292 -9.591 1.00 0.21 H new ATOM 0 HB2 SER A 4 10.285 3.635 -8.103 1.00 73.01 H new ATOM 0 HB3 SER A 4 11.250 3.895 -9.543 1.00 73.01 H new ATOM 0 HG SER A 4 12.004 4.390 -7.102 1.00 71.55 H new ATOM 75 N TRP A 5 8.562 5.701 -11.196 1.00 64.21 N ATOM 76 CA TRP A 5 7.671 5.270 -12.267 1.00 41.54 C ATOM 77 C TRP A 5 8.451 4.579 -13.380 1.00 44.31 C ATOM 78 O TRP A 5 8.377 3.361 -13.539 1.00 30.15 O ATOM 79 CB TRP A 5 6.905 6.467 -12.833 1.00 14.43 C ATOM 80 CG TRP A 5 6.271 6.193 -14.163 1.00 21.41 C ATOM 81 CD1 TRP A 5 5.496 5.118 -14.495 1.00 43.24 C ATOM 82 CD2 TRP A 5 6.360 7.005 -15.339 1.00 23.33 C ATOM 83 NE1 TRP A 5 5.098 5.214 -15.807 1.00 65.52 N ATOM 84 CE2 TRP A 5 5.614 6.362 -16.346 1.00 45.13 C ATOM 85 CE3 TRP A 5 6.996 8.213 -15.638 1.00 34.22 C ATOM 86 CZ2 TRP A 5 5.490 6.888 -17.629 1.00 54.14 C ATOM 87 CZ3 TRP A 5 6.871 8.733 -16.912 1.00 11.32 C ATOM 88 CH2 TRP A 5 6.122 8.072 -17.895 1.00 2.24 C ATOM 0 H TRP A 5 8.900 6.659 -11.288 1.00 64.21 H new ATOM 0 HA TRP A 5 6.961 4.556 -11.849 1.00 41.54 H new ATOM 0 HB2 TRP A 5 6.131 6.762 -12.124 1.00 14.43 H new ATOM 0 HB3 TRP A 5 7.587 7.312 -12.931 1.00 14.43 H new ATOM 0 HD1 TRP A 5 5.235 4.312 -13.825 1.00 43.24 H new ATOM 0 HE1 TRP A 5 4.513 4.539 -16.300 1.00 65.52 H new ATOM 0 HE3 TRP A 5 7.575 8.731 -14.887 1.00 34.22 H new ATOM 0 HZ2 TRP A 5 4.915 6.379 -18.388 1.00 54.14 H new ATOM 0 HZ3 TRP A 5 7.359 9.665 -17.155 1.00 11.32 H new ATOM 0 HH2 TRP A 5 6.042 8.505 -18.881 1.00 2.24 H new ATOM 99 N SER A 6 9.200 5.365 -14.148 1.00 75.45 N ATOM 100 CA SER A 6 9.991 4.828 -15.249 1.00 60.51 C ATOM 101 C SER A 6 11.315 4.263 -14.742 1.00 14.43 C ATOM 102 O SER A 6 12.408 4.645 -15.075 1.00 13.42 O ATOM 103 CB SER A 6 10.254 5.914 -16.294 1.00 34.21 C ATOM 104 OG SER A 6 10.749 7.095 -15.688 1.00 13.21 O ATOM 0 H SER A 6 9.275 6.375 -14.028 1.00 75.45 H new ATOM 0 HA SER A 6 9.424 4.020 -15.710 1.00 60.51 H new ATOM 0 HB2 SER A 6 10.972 5.550 -17.029 1.00 34.21 H new ATOM 0 HB3 SER A 6 9.332 6.136 -16.832 1.00 34.21 H new ATOM 0 HG SER A 6 10.911 7.773 -16.377 1.00 13.21 H new HETATM 110 N DAB A 7 11.227 3.247 -13.840 1.00 60.31 N HETATM 111 CA DAB A 7 12.384 2.504 -13.317 1.00 14.22 C HETATM 112 C DAB A 7 11.937 1.296 -12.502 1.00 13.10 C HETATM 113 O DAB A 7 12.499 0.895 -11.515 1.00 1.43 O HETATM 114 CB DAB A 7 13.289 3.428 -12.461 1.00 64.32 C HETATM 115 CG DAB A 7 14.619 2.852 -11.910 1.00 15.04 C HETATM 116 ND DAB A 7 15.595 3.931 -11.480 1.00 54.44 N HETATM 0 HG3 DAB A 7 14.404 2.204 -11.061 1.00 15.04 H new HETATM 0 HG2 DAB A 7 15.085 2.231 -12.675 1.00 15.04 H new HETATM 0 HD2 DAB A 7 16.506 3.673 -11.100 1.00 54.44 H new HETATM 0 HD1 DAB A 7 15.340 4.915 -11.571 1.00 54.44 H new HETATM 0 HB3 DAB A 7 13.530 4.305 -13.061 1.00 64.32 H new HETATM 0 HB2 DAB A 7 12.700 3.775 -11.612 1.00 64.32 H new HETATM 0 HA DAB A 7 12.962 2.145 -14.169 1.00 14.22 H new HETATM 0 H DAB A 7 10.280 2.926 -13.636 1.00 60.31 H new HETATM 126 N 4FO A 8 10.820 0.642 -12.925 1.00 53.54 N HETATM 127 CA 4FO A 8 10.185 -0.466 -12.197 1.00 32.20 C HETATM 128 C 4FO A 8 9.404 0.045 -10.992 1.00 52.21 C HETATM 129 O 4FO A 8 9.298 1.256 -10.796 1.00 54.15 O HETATM 130 CB 4FO A 8 9.257 -1.282 -13.135 1.00 45.21 C HETATM 131 CG 4FO A 8 9.909 -2.185 -14.213 1.00 53.13 C HETATM 132 NZ 4FO A 8 8.931 -3.171 -14.824 1.00 60.51 N ATOM 142 N PHE A 9 8.870 -0.867 -10.186 1.00 61.05 N ATOM 143 CA PHE A 9 8.111 -0.489 -9.000 1.00 40.12 C ATOM 144 C PHE A 9 8.930 -0.721 -7.734 1.00 32.23 C ATOM 145 O PHE A 9 9.568 -1.762 -7.577 1.00 53.34 O ATOM 146 CB PHE A 9 6.805 -1.283 -8.930 1.00 21.24 C ATOM 147 CG PHE A 9 6.067 -1.341 -10.237 1.00 2.34 C ATOM 148 CD1 PHE A 9 5.920 -0.204 -11.015 1.00 1.32 C ATOM 149 CD2 PHE A 9 5.521 -2.532 -10.687 1.00 40.41 C ATOM 150 CE1 PHE A 9 5.241 -0.254 -12.217 1.00 52.13 C ATOM 151 CE2 PHE A 9 4.841 -2.588 -11.889 1.00 50.02 C ATOM 152 CZ PHE A 9 4.702 -1.448 -12.656 1.00 14.43 C ATOM 0 H PHE A 9 8.949 -1.873 -10.333 1.00 61.05 H new ATOM 0 HA PHE A 9 7.878 0.573 -9.071 1.00 40.12 H new ATOM 0 HB2 PHE A 9 7.024 -2.299 -8.600 1.00 21.24 H new ATOM 0 HB3 PHE A 9 6.157 -0.836 -8.176 1.00 21.24 H new ATOM 0 HD1 PHE A 9 6.341 0.732 -10.678 1.00 1.32 H new ATOM 0 HD2 PHE A 9 5.628 -3.427 -10.092 1.00 40.41 H new ATOM 0 HE1 PHE A 9 5.132 0.640 -12.813 1.00 52.13 H new ATOM 0 HE2 PHE A 9 4.419 -3.522 -12.228 1.00 50.02 H new ATOM 0 HZ PHE A 9 4.173 -1.490 -13.597 1.00 14.43 H new ATOM 162 N GLU A 10 8.906 0.257 -6.833 1.00 63.52 N ATOM 163 CA GLU A 10 9.648 0.159 -5.581 1.00 55.13 C ATOM 164 C GLU A 10 8.698 0.143 -4.387 1.00 1.23 C ATOM 165 O GLU A 10 9.039 -0.358 -3.315 1.00 51.11 O ATOM 166 CB GLU A 10 10.629 1.326 -5.452 1.00 14.15 C ATOM 167 CG GLU A 10 9.959 2.651 -5.126 1.00 22.32 C ATOM 168 CD GLU A 10 10.955 3.782 -4.958 1.00 20.23 C ATOM 169 OE1 GLU A 10 12.109 3.627 -5.409 1.00 42.23 O ATOM 170 OE2 GLU A 10 10.581 4.821 -4.375 1.00 31.32 O ATOM 0 H GLU A 10 8.382 1.125 -6.947 1.00 63.52 H new ATOM 0 HA GLU A 10 10.207 -0.776 -5.591 1.00 55.13 H new ATOM 0 HB2 GLU A 10 11.356 1.095 -4.673 1.00 14.15 H new ATOM 0 HB3 GLU A 10 11.183 1.429 -6.385 1.00 14.15 H new ATOM 0 HG2 GLU A 10 9.258 2.905 -5.921 1.00 22.32 H new ATOM 0 HG3 GLU A 10 9.378 2.544 -4.210 1.00 22.32 H new ATOM 177 N VAL A 11 7.505 0.696 -4.579 1.00 53.33 N ATOM 178 CA VAL A 11 6.505 0.746 -3.519 1.00 60.12 C ATOM 179 C VAL A 11 6.286 -0.632 -2.906 1.00 33.43 C ATOM 180 O VAL A 11 5.957 -0.830 -1.766 1.00 20.44 O ATOM 181 CB VAL A 11 5.159 1.283 -4.041 1.00 43.35 C ATOM 182 CG1 VAL A 11 5.237 2.785 -4.272 1.00 30.21 C ATOM 183 CG2 VAL A 11 4.756 0.560 -5.318 1.00 24.25 C ATOM 0 H VAL A 11 7.207 1.116 -5.459 1.00 53.33 H new ATOM 0 HA VAL A 11 6.886 1.424 -2.756 1.00 60.12 H new ATOM 0 HB VAL A 11 4.395 1.094 -3.287 1.00 43.35 H new ATOM 0 HG11 VAL A 11 4.277 3.147 -4.641 1.00 30.21 H new ATOM 0 HG12 VAL A 11 5.477 3.285 -3.334 1.00 30.21 H new ATOM 0 HG13 VAL A 11 6.012 3.000 -5.007 1.00 30.21 H new ATOM 0 HG21 VAL A 11 3.803 0.952 -5.673 1.00 24.25 H new ATOM 0 HG22 VAL A 11 5.519 0.716 -6.081 1.00 24.25 H new ATOM 0 HG23 VAL A 11 4.657 -0.507 -5.117 1.00 24.25 H new HETATM 193 N 28J A 12 6.484 -1.695 -3.732 1.00 22.55 N HETATM 194 CA 28J A 12 6.214 -3.087 -3.347 1.00 3.32 C HETATM 195 CB 28J A 12 6.499 -4.049 -4.523 1.00 24.52 C HETATM 196 CG2 28J A 12 6.256 -5.511 -4.109 1.00 63.22 C HETATM 197 CG1 28J A 12 5.666 -3.655 -5.761 1.00 5.44 C HETATM 198 CD1 28J A 12 4.194 -4.078 -5.682 1.00 72.51 C HETATM 199 C 28J A 12 4.808 -3.248 -2.769 1.00 71.22 C HETATM 200 O 28J A 12 4.534 -4.145 -1.973 1.00 23.43 O ATOM 212 N ALA A 13 3.917 -2.355 -3.187 1.00 71.11 N ATOM 213 CA ALA A 13 2.535 -2.381 -2.724 1.00 51.54 C ATOM 214 C ALA A 13 2.462 -2.259 -1.206 1.00 61.20 C ATOM 215 O ALA A 13 1.708 -2.980 -0.552 1.00 32.24 O ATOM 216 CB ALA A 13 1.847 -3.656 -3.187 1.00 73.15 C ATOM 0 H ALA A 13 4.127 -1.605 -3.845 1.00 71.11 H new ATOM 0 HA ALA A 13 2.017 -1.525 -3.156 1.00 51.54 H new ATOM 0 HB1 ALA A 13 0.816 -3.662 -2.834 1.00 73.15 H new ATOM 0 HB2 ALA A 13 1.858 -3.701 -4.276 1.00 73.15 H new ATOM 0 HB3 ALA A 13 2.374 -4.521 -2.783 1.00 73.15 H new TER 222 ALA A 13