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 H : A 7 DAB N : A 6 SER C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0.157 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00179 USER MOD ----------------------------------------------------------------- HETATM 1 N 4N3 A 1 3.270 1.994 -0.747 1.00 61.13 N HETATM 2 CA 4N3 A 1 4.029 2.715 0.267 1.00 41.41 C HETATM 3 CB 4N3 A 1 3.180 3.818 0.925 1.00 15.14 C HETATM 4 CG1 4N3 A 1 2.096 3.206 1.801 1.00 53.14 C HETATM 5 CG2 4N3 A 1 2.572 4.726 -0.133 1.00 14.50 C HETATM 6 C 4N3 A 1 5.284 3.343 -0.327 1.00 60.35 C HETATM 7 O 4N3 A 1 6.363 3.382 0.208 1.00 73.22 O HETATM 8 CO1 4N3 A 1 3.026 0.691 -0.642 1.00 5.30 C HETATM 9 O2 4N3 A 1 3.700 -0.061 0.062 1.00 3.32 O HETATM 10 CD 4N3 A 1 1.836 0.150 -1.455 1.00 61.45 C HETATM 11 CE 4N3 A 1 0.530 0.382 -0.672 1.00 45.35 C HETATM 12 CF 4N3 A 1 0.450 -0.615 0.499 1.00 14.32 C HETATM 13 CH 4N3 A 1 -0.982 -0.624 1.066 1.00 73.04 C HETATM 14 CI 4N3 A 1 -1.231 0.675 1.854 1.00 15.53 C HETATM 15 CJ 4N3 A 1 -2.746 0.870 2.055 1.00 60.33 C HETATM 16 CK 4N3 A 1 -3.244 -0.084 3.157 1.00 54.40 C HETATM 41 N 4FO A 2 5.151 3.896 -1.564 1.00 53.24 N HETATM 42 CA 4FO A 2 6.266 4.452 -2.346 1.00 13.44 C HETATM 43 C 4FO A 2 5.788 4.954 -3.703 1.00 53.12 C HETATM 44 O 4FO A 2 4.612 5.280 -3.859 1.00 73.03 O HETATM 45 CB 4FO A 2 6.969 5.593 -1.565 1.00 44.24 C HETATM 46 CG 4FO A 2 7.905 6.552 -2.345 1.00 22.03 C HETATM 47 NZ 4FO A 2 8.372 7.729 -1.508 1.00 72.42 N ATOM 57 N GLY A 3 6.689 5.007 -4.680 1.00 13.03 N ATOM 58 CA GLY A 3 6.318 5.463 -6.007 1.00 23.32 C ATOM 59 C GLY A 3 7.411 6.282 -6.665 1.00 21.53 C ATOM 60 O GLY A 3 8.024 7.137 -6.027 1.00 3.23 O ATOM 0 H GLY A 3 7.669 4.742 -4.576 1.00 13.03 H new ATOM 0 HA2 GLY A 3 6.087 4.601 -6.633 1.00 23.32 H new ATOM 0 HA3 GLY A 3 5.409 6.061 -5.941 1.00 23.32 H new ATOM 64 N SER A 4 7.657 6.018 -7.944 1.00 50.21 N ATOM 65 CA SER A 4 8.688 6.734 -8.687 1.00 75.45 C ATOM 66 C SER A 4 8.169 7.166 -10.056 1.00 1.14 C ATOM 67 O SER A 4 6.995 6.979 -10.374 1.00 14.43 O ATOM 68 CB SER A 4 9.929 5.855 -8.854 1.00 74.34 C ATOM 69 OG SER A 4 11.051 6.626 -9.245 1.00 2.42 O ATOM 0 H SER A 4 7.157 5.314 -8.487 1.00 50.21 H new ATOM 0 HA SER A 4 8.957 7.626 -8.121 1.00 75.45 H new ATOM 0 HB2 SER A 4 10.145 5.343 -7.916 1.00 74.34 H new ATOM 0 HB3 SER A 4 9.735 5.085 -9.600 1.00 74.34 H new ATOM 0 HG SER A 4 11.831 6.041 -9.343 1.00 2.42 H new ATOM 75 N TRP A 5 9.053 7.745 -10.860 1.00 62.31 N ATOM 76 CA TRP A 5 8.686 8.204 -12.195 1.00 12.54 C ATOM 77 C TRP A 5 8.858 7.090 -13.221 1.00 4.21 C ATOM 78 O TRP A 5 7.879 6.533 -13.717 1.00 0.33 O ATOM 79 CB TRP A 5 9.533 9.415 -12.590 1.00 52.05 C ATOM 80 CG TRP A 5 9.502 9.707 -14.060 1.00 74.32 C ATOM 81 CD1 TRP A 5 8.394 9.803 -14.853 1.00 60.14 C ATOM 82 CD2 TRP A 5 10.629 9.938 -14.912 1.00 51.11 C ATOM 83 NE1 TRP A 5 8.765 10.080 -16.147 1.00 51.11 N ATOM 84 CE2 TRP A 5 10.130 10.169 -16.209 1.00 64.12 C ATOM 85 CE3 TRP A 5 12.010 9.975 -14.705 1.00 44.01 C ATOM 86 CZ2 TRP A 5 10.966 10.431 -17.292 1.00 31.13 C ATOM 87 CZ3 TRP A 5 12.838 10.235 -15.781 1.00 23.14 C ATOM 88 CH2 TRP A 5 12.314 10.461 -17.060 1.00 63.14 C ATOM 0 H TRP A 5 10.029 7.908 -10.611 1.00 62.31 H new ATOM 0 HA TRP A 5 7.636 8.494 -12.177 1.00 12.54 H new ATOM 0 HB2 TRP A 5 9.179 10.290 -12.045 1.00 52.05 H new ATOM 0 HB3 TRP A 5 10.565 9.244 -12.282 1.00 52.05 H new ATOM 0 HD1 TRP A 5 7.376 9.679 -14.513 1.00 60.14 H new ATOM 0 HE1 TRP A 5 8.127 10.200 -16.934 1.00 51.11 H new ATOM 0 HE3 TRP A 5 12.423 9.804 -13.722 1.00 44.01 H new ATOM 0 HZ2 TRP A 5 10.564 10.604 -18.279 1.00 31.13 H new ATOM 0 HZ3 TRP A 5 13.907 10.264 -15.633 1.00 23.14 H new ATOM 0 HH2 TRP A 5 12.988 10.663 -17.880 1.00 63.14 H new ATOM 99 N SER A 6 10.109 6.770 -13.535 1.00 65.44 N ATOM 100 CA SER A 6 10.410 5.724 -14.506 1.00 74.40 C ATOM 101 C SER A 6 9.733 4.412 -14.118 1.00 3.20 C ATOM 102 O SER A 6 9.357 4.124 -13.010 1.00 54.14 O ATOM 103 CB SER A 6 11.922 5.518 -14.615 1.00 13.02 C ATOM 104 OG SER A 6 12.237 4.576 -15.625 1.00 71.32 O ATOM 0 H SER A 6 10.931 7.220 -13.131 1.00 65.44 H new ATOM 0 HA SER A 6 10.024 6.040 -15.475 1.00 74.40 H new ATOM 0 HB2 SER A 6 12.407 6.469 -14.836 1.00 13.02 H new ATOM 0 HB3 SER A 6 12.315 5.175 -13.658 1.00 13.02 H new ATOM 0 HG SER A 6 13.209 4.464 -15.676 1.00 71.32 H new HETATM 110 N DAB A 7 9.552 3.511 -15.122 1.00 71.23 N HETATM 111 CA DAB A 7 9.017 2.154 -14.929 1.00 42.50 C HETATM 112 C DAB A 7 9.714 1.450 -13.771 1.00 1.11 C HETATM 113 O DAB A 7 10.748 1.818 -13.273 1.00 52.44 O HETATM 114 CB DAB A 7 9.152 1.319 -16.229 1.00 12.22 C HETATM 115 CG DAB A 7 8.576 -0.120 -16.244 1.00 42.20 C HETATM 116 ND DAB A 7 8.573 -0.738 -17.629 1.00 64.44 N HETATM 0 HG3 DAB A 7 9.162 -0.748 -15.572 1.00 42.20 H new HETATM 0 HG2 DAB A 7 7.557 -0.103 -15.857 1.00 42.20 H new HETATM 0 HD2 DAB A 7 8.217 -1.684 -17.765 1.00 64.44 H new HETATM 0 HD1 DAB A 7 8.927 -0.208 -18.425 1.00 64.44 H new HETATM 0 HB3 DAB A 7 8.672 1.877 -17.033 1.00 12.22 H new HETATM 0 HB2 DAB A 7 10.212 1.255 -16.474 1.00 12.22 H new HETATM 0 HA DAB A 7 7.959 2.245 -14.685 1.00 42.50 H new HETATM 0 H2 DAB A 7 9.181 4.105 -15.864 1.00 71.23 H new HETATM 126 N 4FO A 8 9.111 0.337 -13.270 1.00 14.14 N HETATM 127 CA 4FO A 8 9.581 -0.396 -12.085 1.00 3.44 C HETATM 128 C 4FO A 8 8.649 -0.177 -10.899 1.00 20.53 C HETATM 129 O 4FO A 8 7.703 0.605 -10.995 1.00 61.44 O HETATM 130 CB 4FO A 8 9.719 -1.910 -12.392 1.00 51.51 C HETATM 131 CG 4FO A 8 10.833 -2.366 -13.368 1.00 52.25 C HETATM 132 NZ 4FO A 8 10.569 -3.736 -13.964 1.00 53.03 N ATOM 142 N PHE A 9 8.917 -0.854 -9.787 1.00 20.22 N ATOM 143 CA PHE A 9 8.096 -0.714 -8.590 1.00 31.11 C ATOM 144 C PHE A 9 8.925 -0.195 -7.419 1.00 24.31 C ATOM 145 O PHE A 9 10.013 -0.701 -7.143 1.00 74.44 O ATOM 146 CB PHE A 9 7.458 -2.056 -8.223 1.00 44.21 C ATOM 147 CG PHE A 9 6.903 -2.799 -9.405 1.00 4.33 C ATOM 148 CD1 PHE A 9 6.203 -2.128 -10.395 1.00 22.23 C ATOM 149 CD2 PHE A 9 7.082 -4.167 -9.526 1.00 23.33 C ATOM 150 CE1 PHE A 9 5.691 -2.810 -11.482 1.00 52.45 C ATOM 151 CE2 PHE A 9 6.573 -4.854 -10.612 1.00 34.04 C ATOM 152 CZ PHE A 9 5.877 -4.174 -11.592 1.00 12.13 C ATOM 0 H PHE A 9 9.696 -1.505 -9.690 1.00 20.22 H new ATOM 0 HA PHE A 9 7.308 0.009 -8.803 1.00 31.11 H new ATOM 0 HB2 PHE A 9 8.202 -2.680 -7.729 1.00 44.21 H new ATOM 0 HB3 PHE A 9 6.658 -1.884 -7.503 1.00 44.21 H new ATOM 0 HD1 PHE A 9 6.056 -1.061 -10.316 1.00 22.23 H new ATOM 0 HD2 PHE A 9 7.626 -4.703 -8.763 1.00 23.33 H new ATOM 0 HE1 PHE A 9 5.145 -2.276 -12.246 1.00 52.45 H new ATOM 0 HE2 PHE A 9 6.719 -5.921 -10.694 1.00 34.04 H new ATOM 0 HZ PHE A 9 5.479 -4.708 -12.442 1.00 12.13 H new ATOM 162 N GLU A 10 8.403 0.818 -6.735 1.00 24.25 N ATOM 163 CA GLU A 10 9.096 1.406 -5.594 1.00 44.14 C ATOM 164 C GLU A 10 8.286 1.227 -4.314 1.00 11.42 C ATOM 165 O GLU A 10 8.843 1.161 -3.218 1.00 35.33 O ATOM 166 CB GLU A 10 9.360 2.893 -5.841 1.00 54.00 C ATOM 167 CG GLU A 10 10.690 3.171 -6.520 1.00 2.21 C ATOM 168 CD GLU A 10 10.695 2.767 -7.981 1.00 41.14 C ATOM 169 OE1 GLU A 10 9.662 2.963 -8.655 1.00 43.13 O ATOM 170 OE2 GLU A 10 11.733 2.255 -8.451 1.00 71.11 O ATOM 0 H GLU A 10 7.504 1.248 -6.950 1.00 24.25 H new ATOM 0 HA GLU A 10 10.049 0.890 -5.475 1.00 44.14 H new ATOM 0 HB2 GLU A 10 8.556 3.299 -6.455 1.00 54.00 H new ATOM 0 HB3 GLU A 10 9.331 3.422 -4.888 1.00 54.00 H new ATOM 0 HG2 GLU A 10 10.919 4.234 -6.440 1.00 2.21 H new ATOM 0 HG3 GLU A 10 11.481 2.634 -5.996 1.00 2.21 H new ATOM 177 N VAL A 11 6.967 1.151 -4.461 1.00 0.11 N ATOM 178 CA VAL A 11 6.079 0.980 -3.317 1.00 71.34 C ATOM 179 C VAL A 11 6.491 -0.224 -2.477 1.00 75.13 C ATOM 180 O VAL A 11 6.287 -0.338 -1.297 1.00 44.41 O ATOM 181 CB VAL A 11 4.616 0.803 -3.765 1.00 14.53 C ATOM 182 CG1 VAL A 11 4.037 2.129 -4.235 1.00 4.51 C ATOM 183 CG2 VAL A 11 4.516 -0.249 -4.859 1.00 4.22 C ATOM 0 H VAL A 11 6.490 1.205 -5.361 1.00 0.11 H new ATOM 0 HA VAL A 11 6.160 1.885 -2.714 1.00 71.34 H new ATOM 0 HB VAL A 11 4.032 0.461 -2.910 1.00 14.53 H new ATOM 0 HG11 VAL A 11 3.003 1.984 -4.548 1.00 4.51 H new ATOM 0 HG12 VAL A 11 4.072 2.851 -3.419 1.00 4.51 H new ATOM 0 HG13 VAL A 11 4.621 2.503 -5.076 1.00 4.51 H new ATOM 0 HG21 VAL A 11 3.475 -0.360 -5.163 1.00 4.22 H new ATOM 0 HG22 VAL A 11 5.113 0.060 -5.717 1.00 4.22 H new ATOM 0 HG23 VAL A 11 4.888 -1.202 -4.483 1.00 4.22 H new HETATM 193 N 28J A 12 7.132 -1.226 -3.138 1.00 5.41 N HETATM 194 CA 28J A 12 7.503 -2.504 -2.517 1.00 4.52 C HETATM 195 CB 28J A 12 8.221 -3.423 -3.532 1.00 44.52 C HETATM 196 CG2 28J A 12 7.226 -3.996 -4.556 1.00 21.04 C HETATM 197 CG1 28J A 12 9.383 -2.671 -4.216 1.00 53.05 C HETATM 198 CD1 28J A 12 10.356 -3.584 -4.973 1.00 65.30 C HETATM 199 C 28J A 12 6.303 -3.174 -1.848 1.00 53.23 C HETATM 200 O 28J A 12 6.440 -3.970 -0.920 1.00 54.10 O ATOM 212 N ALA A 13 5.116 -2.833 -2.340 1.00 40.20 N ATOM 213 CA ALA A 13 3.879 -3.389 -1.806 1.00 2.14 C ATOM 214 C ALA A 13 3.682 -2.988 -0.348 1.00 21.35 C ATOM 215 O ALA A 13 4.628 -2.581 0.328 1.00 64.52 O ATOM 216 CB ALA A 13 3.879 -4.904 -1.943 1.00 62.22 C ATOM 0 H ALA A 13 4.985 -2.174 -3.108 1.00 40.20 H new ATOM 0 HA ALA A 13 3.048 -2.983 -2.383 1.00 2.14 H new ATOM 0 HB1 ALA A 13 2.949 -5.306 -1.540 1.00 62.22 H new ATOM 0 HB2 ALA A 13 3.965 -5.174 -2.995 1.00 62.22 H new ATOM 0 HB3 ALA A 13 4.723 -5.319 -1.392 1.00 62.22 H new TER 222 ALA A 13