USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=1 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+ -118:sc= -0.492 (180deg=-0.581) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.154 1.803 -0.582 1.00 0.00 N ATOM 2 CA VAL A 1 1.403 0.572 -1.323 1.00 0.00 C ATOM 3 C VAL A 1 2.671 -0.118 -0.832 1.00 0.00 C ATOM 4 O VAL A 1 3.513 0.500 -0.180 1.00 0.00 O ATOM 5 CB VAL A 1 1.531 0.842 -2.834 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.240 1.432 -3.382 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.708 1.765 -3.112 1.00 0.00 C ATOM 0 H1 VAL A 1 0.249 1.726 -0.075 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.922 1.958 0.102 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.113 2.604 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 1 0.547 -0.080 -1.149 1.00 0.00 H new ATOM 0 HB VAL A 1 1.714 -0.106 -3.341 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.349 1.616 -4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.579 0.732 -3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.024 2.371 -2.872 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.784 1.945 -4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.557 2.712 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.627 1.300 -2.756 1.00 0.00 H new ATOM 17 N ASP A 2 2.801 -1.401 -1.151 1.00 0.00 N ATOM 18 CA ASP A 2 3.968 -2.175 -0.744 1.00 0.00 C ATOM 19 C ASP A 2 4.654 -2.801 -1.955 1.00 0.00 C ATOM 20 O ASP A 2 4.485 -3.989 -2.230 1.00 0.00 O ATOM 21 CB ASP A 2 3.562 -3.266 0.248 1.00 0.00 C ATOM 22 CG ASP A 2 4.747 -4.080 0.731 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.887 -3.578 0.640 1.00 0.00 O ATOM 24 OD2 ASP A 2 4.534 -5.218 1.199 1.00 0.00 O ATOM 0 H ASP A 2 2.113 -1.927 -1.690 1.00 0.00 H new ATOM 0 HA ASP A 2 4.672 -1.498 -0.260 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.066 -2.808 1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.837 -3.930 -0.223 1.00 0.00 H new ATOM 29 N ILE A 3 5.425 -1.993 -2.674 1.00 0.00 N ATOM 30 CA ILE A 3 6.136 -2.468 -3.855 1.00 0.00 C ATOM 31 C ILE A 3 6.988 -3.690 -3.530 1.00 0.00 C ATOM 32 O ILE A 3 8.035 -3.579 -2.891 1.00 0.00 O ATOM 33 CB ILE A 3 7.039 -1.370 -4.448 1.00 0.00 C ATOM 34 CG1 ILE A 3 7.880 -0.722 -3.347 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.199 -0.325 -5.166 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.340 -0.566 -3.714 1.00 0.00 C ATOM 0 H ILE A 3 5.574 -1.007 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 3 5.379 -2.741 -4.590 1.00 0.00 H new ATOM 0 HB ILE A 3 7.713 -1.826 -5.173 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.465 0.259 -3.114 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.804 -1.323 -2.441 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.851 0.444 -5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.640 -0.799 -5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.503 0.130 -4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.875 -0.100 -2.887 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.771 -1.546 -3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.427 0.061 -4.602 1.00 0.00 H new ATOM 48 N HIS A 4 6.533 -4.857 -3.975 1.00 0.00 N ATOM 49 CA HIS A 4 7.254 -6.102 -3.733 1.00 0.00 C ATOM 50 C HIS A 4 7.934 -6.592 -5.008 1.00 0.00 C ATOM 51 O HIS A 4 7.419 -6.403 -6.110 1.00 0.00 O ATOM 52 CB HIS A 4 6.301 -7.174 -3.204 1.00 0.00 C ATOM 53 CG HIS A 4 6.966 -8.182 -2.318 1.00 0.00 C ATOM 54 ND1 HIS A 4 7.624 -9.292 -2.802 1.00 0.00 N ATOM 55 CD2 HIS A 4 7.074 -8.241 -0.970 1.00 0.00 C ATOM 56 CE1 HIS A 4 8.106 -9.992 -1.790 1.00 0.00 C ATOM 57 NE2 HIS A 4 7.786 -9.375 -0.667 1.00 0.00 N ATOM 0 H HIS A 4 5.668 -4.967 -4.505 1.00 0.00 H new ATOM 0 HA HIS A 4 8.022 -5.909 -2.984 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.495 -6.691 -2.651 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.843 -7.690 -4.048 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.674 -7.528 -0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 4 8.666 -10.912 -1.868 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.028 -9.690 0.272 1.00 0.00 H new ATOM 65 N VAL A 5 9.094 -7.222 -4.850 1.00 0.00 N ATOM 66 CA VAL A 5 9.844 -7.740 -5.988 1.00 0.00 C ATOM 67 C VAL A 5 9.089 -8.873 -6.674 1.00 0.00 C ATOM 68 O VAL A 5 7.937 -9.154 -6.344 1.00 0.00 O ATOM 69 CB VAL A 5 11.233 -8.248 -5.560 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.999 -7.156 -4.829 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.102 -9.491 -4.694 1.00 0.00 C ATOM 0 H VAL A 5 9.535 -7.386 -3.945 1.00 0.00 H new ATOM 0 HA VAL A 5 9.968 -6.914 -6.688 1.00 0.00 H new ATOM 0 HB VAL A 5 11.795 -8.515 -6.455 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.978 -7.533 -4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 5 12.125 -6.296 -5.487 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.444 -6.854 -3.941 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.093 -9.836 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.522 -9.254 -3.802 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.597 -10.275 -5.257 1.00 0.00 H new ATOM 81 N TRP A 6 9.746 -9.521 -7.628 1.00 0.00 N ATOM 82 CA TRP A 6 9.137 -10.626 -8.361 1.00 0.00 C ATOM 83 C TRP A 6 9.236 -11.925 -7.568 1.00 0.00 C ATOM 84 O TRP A 6 10.222 -12.163 -6.870 1.00 0.00 O ATOM 85 CB TRP A 6 9.810 -10.794 -9.724 1.00 0.00 C ATOM 86 CG TRP A 6 8.849 -11.133 -10.823 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.492 -12.383 -11.242 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.124 -10.210 -11.643 1.00 0.00 C ATOM 89 NE1 TRP A 6 7.589 -12.292 -12.274 1.00 0.00 N ATOM 90 CE2 TRP A 6 7.346 -10.971 -12.538 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.055 -8.816 -11.707 1.00 0.00 C ATOM 92 CZ2 TRP A 6 6.512 -10.381 -13.484 1.00 0.00 C ATOM 93 CZ3 TRP A 6 7.227 -8.233 -12.647 1.00 0.00 C ATOM 94 CH2 TRP A 6 6.464 -9.014 -13.525 1.00 0.00 C ATOM 0 H TRP A 6 10.700 -9.301 -7.913 1.00 0.00 H new ATOM 0 HA TRP A 6 8.083 -10.393 -8.511 1.00 0.00 H new ATOM 0 HB2 TRP A 6 10.332 -9.872 -9.979 1.00 0.00 H new ATOM 0 HB3 TRP A 6 10.563 -11.579 -9.655 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.864 -13.307 -10.824 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.168 -13.081 -12.764 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.638 -8.205 -11.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.923 -10.981 -14.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.167 -7.156 -12.706 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.826 -8.528 -14.248 1.00 0.00 H new ATOM 105 N ASP A 7 8.210 -12.761 -7.681 1.00 0.00 N ATOM 106 CA ASP A 7 8.183 -14.037 -6.975 1.00 0.00 C ATOM 107 C ASP A 7 9.450 -14.840 -7.254 1.00 0.00 C ATOM 108 O ASP A 7 9.924 -15.588 -6.400 1.00 0.00 O ATOM 109 CB ASP A 7 6.951 -14.845 -7.386 1.00 0.00 C ATOM 110 CG ASP A 7 5.660 -14.225 -6.892 1.00 0.00 C ATOM 111 OD1 ASP A 7 5.344 -13.093 -7.315 1.00 0.00 O ATOM 112 OD2 ASP A 7 4.964 -14.871 -6.081 1.00 0.00 O ATOM 0 H ASP A 7 7.386 -12.578 -8.254 1.00 0.00 H new ATOM 0 HA ASP A 7 8.133 -13.832 -5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.919 -14.926 -8.473 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.037 -15.858 -6.994 1.00 0.00 H new ATOM 117 N GLY A 8 9.994 -14.679 -8.457 1.00 0.00 N ATOM 118 CA GLY A 8 11.200 -15.396 -8.827 1.00 0.00 C ATOM 119 C GLY A 8 10.916 -16.580 -9.730 1.00 0.00 C ATOM 120 O GLY A 8 11.702 -17.525 -9.792 1.00 0.00 O ATOM 0 H GLY A 8 9.621 -14.065 -9.181 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.884 -14.714 -9.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.704 -15.743 -7.925 1.00 0.00 H new