USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 HIS : no HD1:sc= -1.11! C(o=-1.1!,f=-5.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 151:sc= -0.188 (180deg=-0.837) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.584 -29.726 18.051 1.00 0.22 N ATOM 63 CA GLY A 5 8.255 -28.687 19.020 1.00 0.23 C ATOM 64 C GLY A 5 9.358 -27.636 19.083 1.00 0.22 C ATOM 65 O GLY A 5 9.085 -26.437 19.132 1.00 0.26 O ATOM 0 HA2 GLY A 5 7.311 -28.214 18.747 1.00 0.23 H new ATOM 0 HA3 GLY A 5 8.115 -29.133 20.005 1.00 0.23 H new ATOM 69 N HIS A 6 10.605 -28.096 19.081 1.00 0.25 N ATOM 70 CA HIS A 6 11.744 -27.187 19.136 1.00 0.24 C ATOM 71 C HIS A 6 12.303 -26.943 17.738 1.00 0.24 C ATOM 72 O HIS A 6 13.219 -26.142 17.557 1.00 0.43 O ATOM 73 CB HIS A 6 12.838 -27.774 20.030 1.00 0.24 C ATOM 74 CG HIS A 6 12.224 -28.736 21.009 1.00 0.20 C ATOM 75 ND1 HIS A 6 11.531 -29.865 20.602 1.00 0.19 N ATOM 76 CD2 HIS A 6 12.191 -28.753 22.382 1.00 0.28 C ATOM 77 CE1 HIS A 6 11.114 -30.508 21.707 1.00 0.23 C ATOM 78 NE2 HIS A 6 11.489 -29.872 22.821 1.00 0.30 N ATOM 0 H HIS A 6 10.851 -29.085 19.042 1.00 0.25 H new ATOM 0 HA HIS A 6 11.407 -26.237 19.551 1.00 0.24 H new ATOM 0 HB2 HIS A 6 13.584 -28.285 19.422 1.00 0.24 H new ATOM 0 HB3 HIS A 6 13.354 -26.976 20.563 1.00 0.24 H new ATOM 0 HD2 HIS A 6 12.642 -28.010 23.024 1.00 0.28 H new ATOM 0 HE1 HIS A 6 10.546 -31.426 21.696 1.00 0.23 H new ATOM 0 HE2 HIS A 6 11.301 -30.147 23.785 1.00 0.30 H new ATOM 86 N LEU A 7 11.743 -27.640 16.754 1.00 0.21 N ATOM 87 CA LEU A 7 12.193 -27.492 15.374 1.00 0.20 C ATOM 88 C LEU A 7 11.514 -26.297 14.714 1.00 0.23 C ATOM 89 O LEU A 7 10.552 -25.744 15.247 1.00 0.46 O ATOM 90 CB LEU A 7 11.875 -28.763 14.584 1.00 0.25 C ATOM 91 CG LEU A 7 12.932 -29.828 14.880 1.00 0.22 C ATOM 92 CD1 LEU A 7 13.042 -30.032 16.392 1.00 0.23 C ATOM 93 CD2 LEU A 7 12.526 -31.146 14.216 1.00 0.24 C ATOM 0 H LEU A 7 10.983 -28.308 16.884 1.00 0.21 H new ATOM 0 HA LEU A 7 13.270 -27.326 15.378 1.00 0.20 H new ATOM 0 HB2 LEU A 7 10.886 -29.133 14.853 1.00 0.25 H new ATOM 0 HB3 LEU A 7 11.854 -28.544 13.516 1.00 0.25 H new ATOM 0 HG LEU A 7 13.895 -29.503 14.487 1.00 0.22 H new ATOM 0 HD11 LEU A 7 13.795 -30.791 16.603 1.00 0.23 H new ATOM 0 HD12 LEU A 7 13.330 -29.094 16.866 1.00 0.23 H new ATOM 0 HD13 LEU A 7 12.079 -30.357 16.786 1.00 0.23 H new ATOM 0 HD21 LEU A 7 13.278 -31.906 14.426 1.00 0.24 H new ATOM 0 HD22 LEU A 7 11.563 -31.470 14.610 1.00 0.24 H new ATOM 0 HD23 LEU A 7 12.447 -31.001 13.139 1.00 0.24 H new ATOM 105 N LYS A 8 12.020 -25.904 13.549 1.00 0.23 N ATOM 106 CA LYS A 8 11.453 -24.773 12.822 1.00 0.25 C ATOM 107 C LYS A 8 11.695 -24.922 11.325 1.00 0.29 C ATOM 108 O LYS A 8 12.803 -25.239 10.894 1.00 0.56 O ATOM 109 CB LYS A 8 12.081 -23.467 13.315 1.00 0.24 C ATOM 110 CG LYS A 8 13.554 -23.423 12.906 1.00 0.29 C ATOM 111 CD LYS A 8 13.706 -22.597 11.627 1.00 0.30 C ATOM 112 CE LYS A 8 13.717 -21.107 11.976 1.00 0.40 C ATOM 113 NZ LYS A 8 15.066 -20.540 11.690 1.00 1.08 N ATOM 0 H LYS A 8 12.816 -26.348 13.091 1.00 0.23 H new ATOM 0 HA LYS A 8 10.379 -24.751 13.004 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.550 -22.614 12.893 1.00 0.24 H new ATOM 0 HB3 LYS A 8 11.991 -23.394 14.399 1.00 0.24 H new ATOM 0 HG2 LYS A 8 14.151 -22.986 13.706 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.928 -24.434 12.745 1.00 0.29 H new ATOM 0 HD2 LYS A 8 14.629 -22.868 11.115 1.00 0.30 H new ATOM 0 HD3 LYS A 8 12.886 -22.814 10.942 1.00 0.30 H new ATOM 0 HE2 LYS A 8 12.959 -20.581 11.396 1.00 0.40 H new ATOM 0 HE3 LYS A 8 13.467 -20.967 13.028 1.00 0.40 H new ATOM 0 HZ1 LYS A 8 15.074 -19.527 11.927 1.00 1.08 H new ATOM 0 HZ2 LYS A 8 15.779 -21.035 12.262 1.00 1.08 H new ATOM 0 HZ3 LYS A 8 15.287 -20.661 10.681 1.00 1.08 H new ATOM 127 N GLY A 9 10.650 -24.691 10.536 1.00 0.15 N ATOM 128 CA GLY A 9 10.761 -24.802 9.086 1.00 0.18 C ATOM 129 C GLY A 9 10.279 -26.166 8.608 1.00 0.18 C ATOM 130 O GLY A 9 9.740 -26.954 9.386 1.00 0.36 O ATOM 0 H GLY A 9 9.724 -24.428 10.873 1.00 0.15 H new ATOM 0 HA2 GLY A 9 10.173 -24.017 8.611 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.797 -24.651 8.784 1.00 0.18 H new ATOM 134 N ARG A 10 10.477 -26.439 7.323 1.00 0.21 N ATOM 135 CA ARG A 10 10.058 -27.712 6.748 1.00 0.19 C ATOM 136 C ARG A 10 10.487 -28.871 7.642 1.00 0.24 C ATOM 137 O ARG A 10 10.038 -30.004 7.464 1.00 0.52 O ATOM 138 CB ARG A 10 10.672 -27.883 5.357 1.00 0.18 C ATOM 139 CG ARG A 10 10.070 -26.849 4.403 1.00 0.28 C ATOM 140 CD ARG A 10 10.352 -27.261 2.957 1.00 0.44 C ATOM 141 NE ARG A 10 11.778 -27.504 2.770 1.00 0.63 N ATOM 142 CZ ARG A 10 12.362 -27.295 1.594 1.00 0.84 C ATOM 143 NH1 ARG A 10 11.658 -26.864 0.583 1.00 0.87 N ATOM 144 NH2 ARG A 10 13.640 -27.523 1.451 1.00 1.11 N ATOM 0 H ARG A 10 10.922 -25.801 6.663 1.00 0.21 H new ATOM 0 HA ARG A 10 8.971 -27.713 6.668 1.00 0.19 H new ATOM 0 HB2 ARG A 10 11.754 -27.760 5.408 1.00 0.18 H new ATOM 0 HB3 ARG A 10 10.483 -28.890 4.985 1.00 0.18 H new ATOM 0 HG2 ARG A 10 8.995 -26.771 4.567 1.00 0.28 H new ATOM 0 HG3 ARG A 10 10.495 -25.865 4.601 1.00 0.28 H new ATOM 0 HD2 ARG A 10 9.787 -28.160 2.711 1.00 0.44 H new ATOM 0 HD3 ARG A 10 10.017 -26.478 2.276 1.00 0.44 H new ATOM 0 HE ARG A 10 12.337 -27.840 3.555 1.00 0.63 H new ATOM 0 HH11 ARG A 10 10.660 -26.687 0.695 1.00 0.87 H new ATOM 0 HH12 ARG A 10 12.106 -26.704 -0.319 1.00 0.87 H new ATOM 0 HH21 ARG A 10 14.189 -27.861 2.241 1.00 1.11 H new ATOM 0 HH22 ARG A 10 14.089 -27.363 0.549 1.00 1.11 H new ATOM 158 N GLU A 11 11.357 -28.581 8.604 1.00 0.13 N ATOM 159 CA GLU A 11 11.838 -29.610 9.519 1.00 0.12 C ATOM 160 C GLU A 11 10.671 -30.256 10.260 1.00 0.12 C ATOM 161 O GLU A 11 10.554 -31.480 10.304 1.00 0.19 O ATOM 162 CB GLU A 11 12.808 -28.997 10.531 1.00 0.18 C ATOM 163 CG GLU A 11 14.092 -28.570 9.816 1.00 0.36 C ATOM 164 CD GLU A 11 14.671 -27.327 10.482 1.00 0.44 C ATOM 165 OE1 GLU A 11 15.076 -27.427 11.628 1.00 1.03 O ATOM 166 OE2 GLU A 11 14.701 -26.292 9.835 1.00 0.81 O ATOM 0 H GLU A 11 11.741 -27.651 8.770 1.00 0.13 H new ATOM 0 HA GLU A 11 12.353 -30.374 8.937 1.00 0.12 H new ATOM 0 HB2 GLU A 11 12.347 -28.137 11.017 1.00 0.18 H new ATOM 0 HB3 GLU A 11 13.038 -29.720 11.313 1.00 0.18 H new ATOM 0 HG2 GLU A 11 14.820 -29.380 9.844 1.00 0.36 H new ATOM 0 HG3 GLU A 11 13.883 -28.366 8.766 1.00 0.36 H new ATOM 173 N ILE A 12 9.810 -29.425 10.838 1.00 0.11 N ATOM 174 CA ILE A 12 8.655 -29.928 11.573 1.00 0.13 C ATOM 175 C ILE A 12 7.453 -30.070 10.646 1.00 0.12 C ATOM 176 O ILE A 12 6.562 -30.884 10.889 1.00 0.19 O ATOM 177 CB ILE A 12 8.307 -28.975 12.718 1.00 0.15 C ATOM 178 CG1 ILE A 12 7.078 -29.501 13.463 1.00 0.23 C ATOM 179 CG2 ILE A 12 8.005 -27.586 12.154 1.00 0.14 C ATOM 180 CD1 ILE A 12 6.764 -28.584 14.645 1.00 0.29 C ATOM 0 H ILE A 12 9.889 -28.408 10.812 1.00 0.11 H new ATOM 0 HA ILE A 12 8.906 -30.908 11.980 1.00 0.13 H new ATOM 0 HB ILE A 12 9.150 -28.911 13.406 1.00 0.15 H new ATOM 0 HG12 ILE A 12 6.223 -29.547 12.788 1.00 0.23 H new ATOM 0 HG13 ILE A 12 7.261 -30.516 13.816 1.00 0.23 H new ATOM 0 HG21 ILE A 12 7.757 -26.908 12.971 1.00 0.14 H new ATOM 0 HG22 ILE A 12 8.880 -27.211 11.623 1.00 0.14 H new ATOM 0 HG23 ILE A 12 7.162 -27.648 11.466 1.00 0.14 H new ATOM 0 HD11 ILE A 12 5.889 -28.960 15.175 1.00 0.29 H new ATOM 0 HD12 ILE A 12 7.616 -28.561 15.324 1.00 0.29 H new ATOM 0 HD13 ILE A 12 6.563 -27.577 14.281 1.00 0.29 H new ATOM 192 N GLY A 13 7.437 -29.275 9.582 1.00 0.13 N ATOM 193 CA GLY A 13 6.339 -29.320 8.623 1.00 0.11 C ATOM 194 C GLY A 13 6.282 -30.672 7.921 1.00 0.13 C ATOM 195 O GLY A 13 5.281 -31.013 7.290 1.00 0.15 O ATOM 0 H GLY A 13 8.166 -28.596 9.362 1.00 0.13 H new ATOM 0 HA2 GLY A 13 5.396 -29.132 9.136 1.00 0.11 H new ATOM 0 HA3 GLY A 13 6.464 -28.528 7.885 1.00 0.11 H new ATOM 199 N MET A 14 7.362 -31.440 8.033 1.00 0.16 N ATOM 200 CA MET A 14 7.422 -32.753 7.401 1.00 0.18 C ATOM 201 C MET A 14 7.590 -33.849 8.449 1.00 0.17 C ATOM 202 O MET A 14 6.988 -34.918 8.345 1.00 0.20 O ATOM 203 CB MET A 14 8.590 -32.804 6.415 1.00 0.23 C ATOM 204 CG MET A 14 8.221 -32.033 5.147 1.00 0.21 C ATOM 205 SD MET A 14 8.397 -30.257 5.449 1.00 0.36 S ATOM 206 CE MET A 14 6.820 -29.746 4.724 1.00 0.34 C ATOM 0 H MET A 14 8.201 -31.178 8.551 1.00 0.16 H new ATOM 0 HA MET A 14 6.487 -32.920 6.867 1.00 0.18 H new ATOM 0 HB2 MET A 14 9.482 -32.373 6.869 1.00 0.23 H new ATOM 0 HB3 MET A 14 8.827 -33.839 6.168 1.00 0.23 H new ATOM 0 HG2 MET A 14 8.865 -32.338 4.322 1.00 0.21 H new ATOM 0 HG3 MET A 14 7.197 -32.263 4.853 1.00 0.21 H new ATOM 0 HE1 MET A 14 6.469 -28.840 5.218 1.00 0.34 H new ATOM 0 HE2 MET A 14 6.955 -29.550 3.660 1.00 0.34 H new ATOM 0 HE3 MET A 14 6.085 -30.540 4.856 1.00 0.34 H new