USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, 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 NoAdj-H: A 7 DAB H : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0416 USER MOD Single : A 6 SER OG : rot 180:sc= -0.234 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 2.710 3.034 -0.923 1.00 12.42 N HETATM 2 CA 4N3 A 1 3.996 3.374 -0.327 1.00 1.41 C HETATM 3 CB 4N3 A 1 3.817 4.132 1.002 1.00 54.13 C HETATM 4 CG1 4N3 A 1 5.166 4.388 1.657 1.00 31.20 C HETATM 5 CG2 4N3 A 1 2.899 3.359 1.937 1.00 72.12 C HETATM 6 C 4N3 A 1 4.834 4.224 -1.274 1.00 63.44 C HETATM 7 O 4N3 A 1 4.917 5.425 -1.243 1.00 54.23 O HETATM 8 CO1 4N3 A 1 2.523 1.892 -1.576 1.00 20.32 C HETATM 9 O2 4N3 A 1 2.197 1.844 -2.762 1.00 43.30 O HETATM 10 CD 4N3 A 1 2.739 0.598 -0.768 1.00 14.33 C HETATM 11 CE 4N3 A 1 1.645 0.477 0.310 1.00 52.43 C HETATM 12 CF 4N3 A 1 0.425 -0.258 -0.277 1.00 21.41 C HETATM 13 CH 4N3 A 1 -0.822 0.066 0.566 1.00 74.33 C HETATM 14 CI 4N3 A 1 -1.472 1.361 0.044 1.00 14.22 C HETATM 15 CJ 4N3 A 1 -2.592 1.796 1.008 1.00 22.14 C HETATM 16 CK 4N3 A 1 -1.974 2.521 2.219 1.00 60.32 C HETATM 41 N 4FO A 2 5.539 3.547 -2.223 1.00 53.23 N HETATM 42 CA 4FO A 2 6.484 4.178 -3.157 1.00 60.40 C HETATM 43 C 4FO A 2 5.755 5.061 -4.163 1.00 32.23 C HETATM 44 O 4FO A 2 5.152 6.062 -3.779 1.00 30.05 O HETATM 45 CB 4FO A 2 7.550 5.001 -2.389 1.00 24.23 C HETATM 46 CG 4FO A 2 8.109 4.428 -1.061 1.00 43.04 C HETATM 47 NZ 4FO A 2 9.065 5.379 -0.365 1.00 53.34 N ATOM 57 N GLY A 3 5.801 4.689 -5.439 1.00 13.33 N ATOM 58 CA GLY A 3 5.126 5.466 -6.462 1.00 70.01 C ATOM 59 C GLY A 3 6.096 6.179 -7.383 1.00 63.31 C ATOM 60 O GLY A 3 6.298 7.388 -7.268 1.00 74.42 O ATOM 0 H GLY A 3 6.293 3.864 -5.782 1.00 13.33 H new ATOM 0 HA2 GLY A 3 4.487 4.808 -7.051 1.00 70.01 H new ATOM 0 HA3 GLY A 3 4.475 6.200 -5.986 1.00 70.01 H new ATOM 64 N SER A 4 6.701 5.428 -8.299 1.00 14.23 N ATOM 65 CA SER A 4 7.660 5.995 -9.240 1.00 33.33 C ATOM 66 C SER A 4 7.059 6.085 -10.639 1.00 62.54 C ATOM 67 O SER A 4 6.070 5.419 -10.946 1.00 64.51 O ATOM 68 CB SER A 4 8.934 5.149 -9.273 1.00 3.24 C ATOM 69 OG SER A 4 9.910 5.730 -10.121 1.00 11.04 O ATOM 0 H SER A 4 6.544 4.426 -8.409 1.00 14.23 H new ATOM 0 HA SER A 4 7.910 7.002 -8.905 1.00 33.33 H new ATOM 0 HB2 SER A 4 9.336 5.051 -8.264 1.00 3.24 H new ATOM 0 HB3 SER A 4 8.698 4.143 -9.621 1.00 3.24 H new ATOM 0 HG SER A 4 10.715 5.171 -10.124 1.00 11.04 H new ATOM 75 N TRP A 5 7.664 6.912 -11.483 1.00 42.44 N ATOM 76 CA TRP A 5 7.190 7.090 -12.851 1.00 52.31 C ATOM 77 C TRP A 5 7.854 6.091 -13.792 1.00 2.20 C ATOM 78 O TRP A 5 7.222 5.138 -14.247 1.00 10.10 O ATOM 79 CB TRP A 5 7.465 8.518 -13.326 1.00 73.25 C ATOM 80 CG TRP A 5 7.361 8.679 -14.813 1.00 5.20 C ATOM 81 CD1 TRP A 5 6.338 8.260 -15.614 1.00 33.03 C ATOM 82 CD2 TRP A 5 8.319 9.302 -15.676 1.00 10.52 C ATOM 83 NE1 TRP A 5 6.601 8.585 -16.923 1.00 1.15 N ATOM 84 CE2 TRP A 5 7.810 9.226 -16.987 1.00 50.01 C ATOM 85 CE3 TRP A 5 9.556 9.919 -15.468 1.00 55.44 C ATOM 86 CZ2 TRP A 5 8.496 9.742 -18.083 1.00 3.31 C ATOM 87 CZ3 TRP A 5 10.236 10.431 -16.557 1.00 54.11 C ATOM 88 CH2 TRP A 5 9.705 10.341 -17.851 1.00 32.13 C ATOM 0 H TRP A 5 8.484 7.470 -11.245 1.00 42.44 H new ATOM 0 HA TRP A 5 6.115 6.911 -12.863 1.00 52.31 H new ATOM 0 HB2 TRP A 5 6.760 9.196 -12.844 1.00 73.25 H new ATOM 0 HB3 TRP A 5 8.463 8.815 -13.004 1.00 73.25 H new ATOM 0 HD1 TRP A 5 5.452 7.748 -15.269 1.00 33.03 H new ATOM 0 HE1 TRP A 5 5.995 8.382 -17.718 1.00 1.15 H new ATOM 0 HE3 TRP A 5 9.973 9.994 -14.475 1.00 55.44 H new ATOM 0 HZ2 TRP A 5 8.089 9.672 -19.081 1.00 3.31 H new ATOM 0 HZ3 TRP A 5 11.193 10.909 -16.408 1.00 54.11 H new ATOM 0 HH2 TRP A 5 10.260 10.752 -18.681 1.00 32.13 H new ATOM 99 N SER A 6 9.132 6.315 -14.080 1.00 4.34 N ATOM 100 CA SER A 6 9.881 5.436 -14.970 1.00 22.13 C ATOM 101 C SER A 6 10.120 4.078 -14.317 1.00 33.40 C ATOM 102 O SER A 6 9.897 3.811 -13.164 1.00 33.45 O ATOM 103 CB SER A 6 11.219 6.075 -15.346 1.00 40.41 C ATOM 104 OG SER A 6 11.909 5.289 -16.302 1.00 3.02 O ATOM 0 H SER A 6 9.671 7.098 -13.710 1.00 4.34 H new ATOM 0 HA SER A 6 9.291 5.287 -15.874 1.00 22.13 H new ATOM 0 HB2 SER A 6 11.048 7.074 -15.747 1.00 40.41 H new ATOM 0 HB3 SER A 6 11.834 6.190 -14.453 1.00 40.41 H new ATOM 0 HG SER A 6 12.760 5.720 -16.527 1.00 3.02 H new HETATM 110 N DAB A 7 10.626 3.105 -15.124 1.00 70.13 N HETATM 111 CA DAB A 7 11.021 1.767 -14.658 1.00 45.25 C HETATM 112 C DAB A 7 9.881 1.088 -13.910 1.00 72.41 C HETATM 113 O DAB A 7 8.774 1.549 -13.793 1.00 32.43 O HETATM 114 CB DAB A 7 12.284 1.848 -13.761 1.00 71.42 C HETATM 115 CG DAB A 7 12.099 2.155 -12.253 1.00 70.23 C HETATM 116 ND DAB A 7 13.314 1.784 -11.423 1.00 72.24 N HETATM 0 HG3 DAB A 7 11.889 3.217 -12.126 1.00 70.23 H new HETATM 0 HG2 DAB A 7 11.231 1.612 -11.880 1.00 70.23 H new HETATM 0 HD2 DAB A 7 13.310 1.940 -10.415 1.00 72.24 H new HETATM 0 HD1 DAB A 7 14.135 1.379 -11.873 1.00 72.24 H new HETATM 0 HB3 DAB A 7 12.812 0.898 -13.844 1.00 71.42 H new HETATM 0 HB2 DAB A 7 12.939 2.613 -14.178 1.00 71.42 H new HETATM 0 HA DAB A 7 11.257 1.165 -15.535 1.00 45.25 H new HETATM 126 N 4FO A 8 10.143 -0.126 -13.351 1.00 3.24 N HETATM 127 CA 4FO A 8 9.133 -0.970 -12.695 1.00 52.14 C HETATM 128 C 4FO A 8 8.574 -0.290 -11.451 1.00 32.30 C HETATM 129 O 4FO A 8 8.783 0.907 -11.257 1.00 44.42 O HETATM 130 CB 4FO A 8 7.987 -1.321 -13.680 1.00 20.42 C HETATM 131 CG 4FO A 8 8.358 -1.737 -15.126 1.00 43.51 C HETATM 132 NZ 4FO A 8 9.612 -2.589 -15.191 1.00 11.21 N ATOM 142 N PHE A 9 7.877 -1.048 -10.610 1.00 52.44 N ATOM 143 CA PHE A 9 7.305 -0.502 -9.385 1.00 33.32 C ATOM 144 C PHE A 9 8.350 -0.445 -8.275 1.00 64.00 C ATOM 145 O PHE A 9 9.177 -1.346 -8.141 1.00 65.21 O ATOM 146 CB PHE A 9 6.112 -1.347 -8.934 1.00 34.43 C ATOM 147 CG PHE A 9 5.130 -1.634 -10.034 1.00 22.41 C ATOM 148 CD1 PHE A 9 4.710 -0.626 -10.886 1.00 12.33 C ATOM 149 CD2 PHE A 9 4.629 -2.913 -10.217 1.00 14.13 C ATOM 150 CE1 PHE A 9 3.806 -0.887 -11.898 1.00 62.13 C ATOM 151 CE2 PHE A 9 3.725 -3.180 -11.228 1.00 20.51 C ATOM 152 CZ PHE A 9 3.314 -2.166 -12.070 1.00 62.25 C ATOM 0 H PHE A 9 7.695 -2.041 -10.755 1.00 52.44 H new ATOM 0 HA PHE A 9 6.966 0.513 -9.593 1.00 33.32 H new ATOM 0 HB2 PHE A 9 6.478 -2.291 -8.529 1.00 34.43 H new ATOM 0 HB3 PHE A 9 5.597 -0.831 -8.124 1.00 34.43 H new ATOM 0 HD1 PHE A 9 5.093 0.375 -10.758 1.00 12.33 H new ATOM 0 HD2 PHE A 9 4.949 -3.710 -9.562 1.00 14.13 H new ATOM 0 HE1 PHE A 9 3.484 -0.092 -12.554 1.00 62.13 H new ATOM 0 HE2 PHE A 9 3.341 -4.181 -11.359 1.00 20.51 H new ATOM 0 HZ PHE A 9 2.609 -2.373 -12.862 1.00 62.25 H new ATOM 162 N GLU A 10 8.306 0.622 -7.483 1.00 21.42 N ATOM 163 CA GLU A 10 9.251 0.797 -6.386 1.00 15.23 C ATOM 164 C GLU A 10 8.521 1.131 -5.088 1.00 33.02 C ATOM 165 O GLU A 10 8.827 2.124 -4.428 1.00 10.11 O ATOM 166 CB GLU A 10 10.253 1.904 -6.719 1.00 24.31 C ATOM 167 CG GLU A 10 11.511 1.862 -5.867 1.00 61.12 C ATOM 168 CD GLU A 10 12.568 0.932 -6.432 1.00 55.32 C ATOM 169 OE1 GLU A 10 13.368 1.386 -7.277 1.00 13.15 O ATOM 170 OE2 GLU A 10 12.594 -0.250 -6.029 1.00 52.51 O ATOM 0 H GLU A 10 7.627 1.377 -7.580 1.00 21.42 H new ATOM 0 HA GLU A 10 9.789 -0.141 -6.250 1.00 15.23 H new ATOM 0 HB2 GLU A 10 10.533 1.825 -7.770 1.00 24.31 H new ATOM 0 HB3 GLU A 10 9.769 2.872 -6.590 1.00 24.31 H new ATOM 0 HG2 GLU A 10 11.924 2.868 -5.785 1.00 61.12 H new ATOM 0 HG3 GLU A 10 11.252 1.541 -4.858 1.00 61.12 H new ATOM 177 N VAL A 11 7.553 0.294 -4.728 1.00 32.12 N ATOM 178 CA VAL A 11 6.779 0.499 -3.509 1.00 70.32 C ATOM 179 C VAL A 11 7.142 -0.534 -2.448 1.00 1.53 C ATOM 180 O VAL A 11 7.151 -0.324 -1.263 1.00 71.11 O ATOM 181 CB VAL A 11 5.266 0.424 -3.786 1.00 73.41 C ATOM 182 CG1 VAL A 11 4.798 1.662 -4.535 1.00 14.23 C ATOM 183 CG2 VAL A 11 4.929 -0.839 -4.565 1.00 31.13 C ATOM 0 H VAL A 11 7.286 -0.532 -5.263 1.00 32.12 H new ATOM 0 HA VAL A 11 7.025 1.495 -3.141 1.00 70.32 H new ATOM 0 HB VAL A 11 4.741 0.386 -2.831 1.00 73.41 H new ATOM 0 HG11 VAL A 11 3.726 1.591 -4.722 1.00 14.23 H new ATOM 0 HG12 VAL A 11 5.004 2.549 -3.936 1.00 14.23 H new ATOM 0 HG13 VAL A 11 5.328 1.735 -5.485 1.00 14.23 H new ATOM 0 HG21 VAL A 11 3.856 -0.876 -4.752 1.00 31.13 H new ATOM 0 HG22 VAL A 11 5.463 -0.834 -5.515 1.00 31.13 H new ATOM 0 HG23 VAL A 11 5.227 -1.714 -3.987 1.00 31.13 H new HETATM 193 N 28J A 12 7.476 -1.771 -2.904 1.00 24.35 N HETATM 194 CA 28J A 12 7.746 -2.917 -2.025 1.00 45.23 C HETATM 195 CB 28J A 12 8.972 -3.717 -2.524 1.00 22.03 C HETATM 196 CG2 28J A 12 8.605 -4.587 -3.738 1.00 60.21 C HETATM 197 CG1 28J A 12 10.151 -2.769 -2.829 1.00 53.35 C HETATM 198 CD1 28J A 12 11.532 -3.416 -2.661 1.00 12.13 C HETATM 199 C 28J A 12 6.503 -3.785 -1.834 1.00 74.14 C HETATM 200 O 28J A 12 6.582 -5.001 -1.661 1.00 42.14 O ATOM 212 N ALA A 13 5.345 -3.133 -1.867 1.00 70.23 N ATOM 213 CA ALA A 13 4.073 -3.826 -1.700 1.00 43.32 C ATOM 214 C ALA A 13 4.020 -4.561 -0.366 1.00 31.35 C ATOM 215 O ALA A 13 4.038 -5.792 -0.323 1.00 70.11 O ATOM 216 CB ALA A 13 3.846 -4.796 -2.850 1.00 30.54 C ATOM 0 H ALA A 13 5.262 -2.126 -2.008 1.00 70.23 H new ATOM 0 HA ALA A 13 3.277 -3.081 -1.706 1.00 43.32 H new ATOM 0 HB1 ALA A 13 2.893 -5.307 -2.713 1.00 30.54 H new ATOM 0 HB2 ALA A 13 3.831 -4.247 -3.792 1.00 30.54 H new ATOM 0 HB3 ALA A 13 4.651 -5.530 -2.871 1.00 30.54 H new TER 222 ALA A 13