USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 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 1 VAL N :NH3+ -161:sc= -0.0569 (180deg=-0.756) USER MOD Single : A 4 HIS : no HE2:sc= 0.478 K(o=0.48,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.143 -0.392 -0.682 1.00 0.00 N ATOM 2 CA VAL A 1 2.157 -1.650 0.057 1.00 0.00 C ATOM 3 C VAL A 1 3.463 -2.404 -0.165 1.00 0.00 C ATOM 4 O VAL A 1 4.008 -3.008 0.759 1.00 0.00 O ATOM 5 CB VAL A 1 0.979 -2.554 -0.353 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.967 -3.826 0.480 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.339 -1.806 -0.217 1.00 0.00 C ATOM 0 H1 VAL A 1 1.420 0.239 -0.280 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.076 0.062 -0.612 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.923 -0.579 -1.681 1.00 0.00 H new ATOM 0 HA VAL A 1 2.062 -1.398 1.113 1.00 0.00 H new ATOM 0 HB VAL A 1 1.106 -2.834 -1.399 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.128 -4.452 0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.899 -4.370 0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.865 -3.569 1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.160 -2.460 -0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.476 -1.495 0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.327 -0.927 -0.861 1.00 0.00 H new ATOM 17 N ASP A 2 3.961 -2.364 -1.396 1.00 0.00 N ATOM 18 CA ASP A 2 5.205 -3.042 -1.741 1.00 0.00 C ATOM 19 C ASP A 2 5.887 -2.360 -2.923 1.00 0.00 C ATOM 20 O ASP A 2 5.297 -1.503 -3.582 1.00 0.00 O ATOM 21 CB ASP A 2 4.936 -4.511 -2.069 1.00 0.00 C ATOM 22 CG ASP A 2 4.846 -5.375 -0.827 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.661 -5.172 0.097 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.961 -6.256 -0.779 1.00 0.00 O ATOM 0 H ASP A 2 3.522 -1.869 -2.172 1.00 0.00 H new ATOM 0 HA ASP A 2 5.871 -2.986 -0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.005 -4.590 -2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.731 -4.888 -2.713 1.00 0.00 H new ATOM 29 N ILE A 3 7.131 -2.745 -3.184 1.00 0.00 N ATOM 30 CA ILE A 3 7.892 -2.171 -4.286 1.00 0.00 C ATOM 31 C ILE A 3 8.563 -3.259 -5.117 1.00 0.00 C ATOM 32 O ILE A 3 9.671 -3.076 -5.622 1.00 0.00 O ATOM 33 CB ILE A 3 8.968 -1.193 -3.778 1.00 0.00 C ATOM 34 CG1 ILE A 3 9.802 -1.846 -2.675 1.00 0.00 C ATOM 35 CG2 ILE A 3 8.322 0.089 -3.273 1.00 0.00 C ATOM 36 CD1 ILE A 3 11.098 -1.121 -2.387 1.00 0.00 C ATOM 0 H ILE A 3 7.633 -3.452 -2.647 1.00 0.00 H new ATOM 0 HA ILE A 3 7.182 -1.627 -4.909 1.00 0.00 H new ATOM 0 HB ILE A 3 9.630 -0.941 -4.607 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.210 -1.891 -1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.026 -2.874 -2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.095 0.770 -2.917 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.768 0.561 -4.084 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.640 -0.145 -2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 3 11.637 -1.640 -1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.711 -1.099 -3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 3 10.882 -0.101 -2.070 1.00 0.00 H new ATOM 48 N HIS A 4 7.883 -4.393 -5.257 1.00 0.00 N ATOM 49 CA HIS A 4 8.412 -5.512 -6.030 1.00 0.00 C ATOM 50 C HIS A 4 7.356 -6.599 -6.204 1.00 0.00 C ATOM 51 O HIS A 4 6.712 -7.014 -5.240 1.00 0.00 O ATOM 52 CB HIS A 4 9.650 -6.091 -5.345 1.00 0.00 C ATOM 53 CG HIS A 4 10.537 -6.868 -6.269 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.202 -8.110 -6.766 1.00 0.00 N ATOM 55 CD2 HIS A 4 11.752 -6.572 -6.787 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.173 -8.545 -7.549 1.00 0.00 C ATOM 57 NE2 HIS A 4 12.125 -7.630 -7.579 1.00 0.00 N ATOM 0 H HIS A 4 6.965 -4.561 -4.846 1.00 0.00 H new ATOM 0 HA HIS A 4 8.692 -5.141 -7.016 1.00 0.00 H new ATOM 0 HB2 HIS A 4 10.224 -5.277 -4.902 1.00 0.00 H new ATOM 0 HB3 HIS A 4 9.333 -6.739 -4.528 1.00 0.00 H new ATOM 0 HD1 HIS A 4 9.339 -8.614 -6.561 1.00 0.00 H new ATOM 0 HD2 HIS A 4 12.322 -5.672 -6.610 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.186 -9.488 -8.075 1.00 0.00 H new ATOM 65 N VAL A 5 7.184 -7.057 -7.440 1.00 0.00 N ATOM 66 CA VAL A 5 6.206 -8.097 -7.740 1.00 0.00 C ATOM 67 C VAL A 5 6.592 -9.419 -7.086 1.00 0.00 C ATOM 68 O VAL A 5 7.534 -9.481 -6.297 1.00 0.00 O ATOM 69 CB VAL A 5 6.063 -8.311 -9.259 1.00 0.00 C ATOM 70 CG1 VAL A 5 5.731 -6.999 -9.954 1.00 0.00 C ATOM 71 CG2 VAL A 5 7.333 -8.920 -9.832 1.00 0.00 C ATOM 0 H VAL A 5 7.709 -6.725 -8.249 1.00 0.00 H new ATOM 0 HA VAL A 5 5.251 -7.760 -7.336 1.00 0.00 H new ATOM 0 HB VAL A 5 5.242 -9.006 -9.435 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.634 -7.170 -11.026 1.00 0.00 H new ATOM 0 HG12 VAL A 5 4.792 -6.607 -9.562 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.529 -6.279 -9.772 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.215 -9.065 -10.906 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.173 -8.251 -9.646 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.523 -9.882 -9.355 1.00 0.00 H new ATOM 81 N TRP A 6 5.857 -10.473 -7.419 1.00 0.00 N ATOM 82 CA TRP A 6 6.122 -11.796 -6.864 1.00 0.00 C ATOM 83 C TRP A 6 6.093 -12.860 -7.956 1.00 0.00 C ATOM 84 O TRP A 6 5.029 -13.203 -8.473 1.00 0.00 O ATOM 85 CB TRP A 6 5.097 -12.131 -5.780 1.00 0.00 C ATOM 86 CG TRP A 6 5.639 -13.027 -4.707 1.00 0.00 C ATOM 87 CD1 TRP A 6 5.691 -14.391 -4.726 1.00 0.00 C ATOM 88 CD2 TRP A 6 6.205 -12.620 -3.456 1.00 0.00 C ATOM 89 NE1 TRP A 6 6.254 -14.857 -3.563 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.579 -13.790 -2.767 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.434 -11.381 -2.851 1.00 0.00 C ATOM 92 CZ2 TRP A 6 7.167 -13.756 -1.506 1.00 0.00 C ATOM 93 CZ3 TRP A 6 7.017 -11.348 -1.599 1.00 0.00 C ATOM 94 CH2 TRP A 6 7.379 -12.529 -0.938 1.00 0.00 C ATOM 0 H TRP A 6 5.073 -10.438 -8.070 1.00 0.00 H new ATOM 0 HA TRP A 6 7.118 -11.785 -6.421 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.743 -11.205 -5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 6 4.234 -12.610 -6.242 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.341 -15.013 -5.537 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.406 -15.838 -3.330 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.160 -10.465 -3.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.446 -14.665 -0.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.197 -10.396 -1.122 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.835 -12.470 0.039 1.00 0.00 H new ATOM 105 N ASP A 7 7.265 -13.380 -8.301 1.00 0.00 N ATOM 106 CA ASP A 7 7.373 -14.407 -9.331 1.00 0.00 C ATOM 107 C ASP A 7 8.643 -15.231 -9.145 1.00 0.00 C ATOM 108 O ASP A 7 9.163 -15.812 -10.097 1.00 0.00 O ATOM 109 CB ASP A 7 7.364 -13.768 -10.721 1.00 0.00 C ATOM 110 CG ASP A 7 5.959 -13.545 -11.246 1.00 0.00 C ATOM 111 OD1 ASP A 7 5.375 -12.482 -10.946 1.00 0.00 O ATOM 112 OD2 ASP A 7 5.444 -14.432 -11.957 1.00 0.00 O ATOM 0 H ASP A 7 8.154 -13.107 -7.883 1.00 0.00 H new ATOM 0 HA ASP A 7 6.514 -15.071 -9.239 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.890 -12.814 -10.683 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.911 -14.406 -11.415 1.00 0.00 H new ATOM 117 N GLY A 8 9.137 -15.278 -7.912 1.00 0.00 N ATOM 118 CA GLY A 8 10.343 -16.033 -7.624 1.00 0.00 C ATOM 119 C GLY A 8 11.601 -15.209 -7.811 1.00 0.00 C ATOM 120 O GLY A 8 12.688 -15.756 -8.001 1.00 0.00 O ATOM 0 H GLY A 8 8.724 -14.807 -7.107 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.302 -16.400 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.385 -16.907 -8.274 1.00 0.00 H new