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+ -179:sc= -0.443 (180deg=-0.495) USER MOD Single : A 4 HIS : no HE2:sc= 0.151 K(o=0.15,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.888 0.844 -1.455 1.00 0.00 N ATOM 2 CA VAL A 1 4.173 1.516 -1.310 1.00 0.00 C ATOM 3 C VAL A 1 5.325 0.520 -1.382 1.00 0.00 C ATOM 4 O VAL A 1 6.440 0.871 -1.769 1.00 0.00 O ATOM 5 CB VAL A 1 4.257 2.286 0.021 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.163 1.328 1.199 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.540 3.100 0.085 1.00 0.00 C ATOM 0 H1 VAL A 1 2.123 1.547 -1.419 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.858 0.345 -2.367 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.765 0.159 -0.682 1.00 0.00 H new ATOM 0 HA VAL A 1 4.255 2.223 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 1 3.414 2.975 0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.224 1.890 2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.214 0.794 1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.984 0.612 1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.583 3.638 1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.398 2.433 0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.560 3.814 -0.739 1.00 0.00 H new ATOM 17 N ASP A 2 5.049 -0.724 -1.007 1.00 0.00 N ATOM 18 CA ASP A 2 6.062 -1.773 -1.030 1.00 0.00 C ATOM 19 C ASP A 2 5.647 -2.909 -1.960 1.00 0.00 C ATOM 20 O ASP A 2 5.901 -4.080 -1.676 1.00 0.00 O ATOM 21 CB ASP A 2 6.299 -2.313 0.381 1.00 0.00 C ATOM 22 CG ASP A 2 7.688 -2.896 0.552 1.00 0.00 C ATOM 23 OD1 ASP A 2 8.296 -3.288 -0.467 1.00 0.00 O ATOM 24 OD2 ASP A 2 8.168 -2.962 1.703 1.00 0.00 O ATOM 0 H ASP A 2 4.132 -1.031 -0.683 1.00 0.00 H new ATOM 0 HA ASP A 2 6.989 -1.341 -1.406 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.154 -1.510 1.103 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.557 -3.080 0.603 1.00 0.00 H new ATOM 29 N ILE A 3 5.006 -2.555 -3.068 1.00 0.00 N ATOM 30 CA ILE A 3 4.556 -3.544 -4.039 1.00 0.00 C ATOM 31 C ILE A 3 5.705 -4.446 -4.478 1.00 0.00 C ATOM 32 O ILE A 3 6.606 -4.016 -5.198 1.00 0.00 O ATOM 33 CB ILE A 3 3.941 -2.875 -5.282 1.00 0.00 C ATOM 34 CG1 ILE A 3 4.866 -1.774 -5.806 1.00 0.00 C ATOM 35 CG2 ILE A 3 2.568 -2.308 -4.953 1.00 0.00 C ATOM 36 CD1 ILE A 3 5.134 -1.867 -7.292 1.00 0.00 C ATOM 0 H ILE A 3 4.786 -1.590 -3.316 1.00 0.00 H new ATOM 0 HA ILE A 3 3.793 -4.145 -3.545 1.00 0.00 H new ATOM 0 HB ILE A 3 3.825 -3.628 -6.062 1.00 0.00 H new ATOM 0 HG12 ILE A 3 4.423 -0.803 -5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.814 -1.822 -5.270 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.146 -1.838 -5.841 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.912 -3.113 -4.622 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.661 -1.566 -4.160 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.796 -1.056 -7.594 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.606 -2.823 -7.518 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.193 -1.789 -7.837 1.00 0.00 H new ATOM 48 N HIS A 4 5.665 -5.701 -4.040 1.00 0.00 N ATOM 49 CA HIS A 4 6.702 -6.665 -4.389 1.00 0.00 C ATOM 50 C HIS A 4 6.187 -7.669 -5.416 1.00 0.00 C ATOM 51 O HIS A 4 5.103 -8.232 -5.259 1.00 0.00 O ATOM 52 CB HIS A 4 7.187 -7.400 -3.139 1.00 0.00 C ATOM 53 CG HIS A 4 8.586 -7.923 -3.257 1.00 0.00 C ATOM 54 ND1 HIS A 4 8.919 -9.012 -4.035 1.00 0.00 N ATOM 55 CD2 HIS A 4 9.740 -7.501 -2.690 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.217 -9.237 -3.941 1.00 0.00 C ATOM 57 NE2 HIS A 4 10.739 -8.334 -3.131 1.00 0.00 N ATOM 0 H HIS A 4 4.926 -6.073 -3.443 1.00 0.00 H new ATOM 0 HA HIS A 4 7.538 -6.119 -4.827 1.00 0.00 H new ATOM 0 HB2 HIS A 4 7.131 -6.724 -2.286 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.513 -8.231 -2.932 1.00 0.00 H new ATOM 0 HD1 HIS A 4 8.265 -9.558 -4.595 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.854 -6.665 -2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.759 -10.025 -4.442 1.00 0.00 H new ATOM 65 N VAL A 5 6.970 -7.889 -6.467 1.00 0.00 N ATOM 66 CA VAL A 5 6.592 -8.825 -7.519 1.00 0.00 C ATOM 67 C VAL A 5 6.553 -10.255 -6.994 1.00 0.00 C ATOM 68 O VAL A 5 6.686 -10.490 -5.793 1.00 0.00 O ATOM 69 CB VAL A 5 7.567 -8.754 -8.710 1.00 0.00 C ATOM 70 CG1 VAL A 5 7.669 -7.329 -9.232 1.00 0.00 C ATOM 71 CG2 VAL A 5 8.936 -9.283 -8.310 1.00 0.00 C ATOM 0 H VAL A 5 7.870 -7.432 -6.613 1.00 0.00 H new ATOM 0 HA VAL A 5 5.596 -8.537 -7.856 1.00 0.00 H new ATOM 0 HB VAL A 5 7.180 -9.383 -9.512 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.362 -7.298 -10.073 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.686 -6.990 -9.559 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.032 -6.676 -8.438 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.612 -9.225 -9.163 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.333 -8.683 -7.491 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.845 -10.321 -7.988 1.00 0.00 H new ATOM 81 N TRP A 6 6.371 -11.208 -7.901 1.00 0.00 N ATOM 82 CA TRP A 6 6.315 -12.617 -7.529 1.00 0.00 C ATOM 83 C TRP A 6 7.713 -13.169 -7.276 1.00 0.00 C ATOM 84 O TRP A 6 8.653 -12.864 -8.010 1.00 0.00 O ATOM 85 CB TRP A 6 5.624 -13.429 -8.626 1.00 0.00 C ATOM 86 CG TRP A 6 4.137 -13.511 -8.456 1.00 0.00 C ATOM 87 CD1 TRP A 6 3.406 -14.625 -8.158 1.00 0.00 C ATOM 88 CD2 TRP A 6 3.200 -12.435 -8.577 1.00 0.00 C ATOM 89 NE1 TRP A 6 2.071 -14.307 -8.086 1.00 0.00 N ATOM 90 CE2 TRP A 6 1.918 -12.969 -8.338 1.00 0.00 C ATOM 91 CE3 TRP A 6 3.319 -11.072 -8.861 1.00 0.00 C ATOM 92 CZ2 TRP A 6 0.767 -12.187 -8.377 1.00 0.00 C ATOM 93 CZ3 TRP A 6 2.175 -10.297 -8.899 1.00 0.00 C ATOM 94 CH2 TRP A 6 0.913 -10.856 -8.657 1.00 0.00 C ATOM 0 H TRP A 6 6.260 -11.031 -8.899 1.00 0.00 H new ATOM 0 HA TRP A 6 5.739 -12.701 -6.607 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.848 -12.982 -9.595 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.038 -14.437 -8.637 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.817 -15.612 -8.002 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.316 -14.961 -7.879 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.287 -10.632 -9.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.207 -12.616 -8.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.255 -9.243 -9.119 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.038 -10.223 -8.692 1.00 0.00 H new ATOM 105 N ASP A 7 7.844 -13.983 -6.234 1.00 0.00 N ATOM 106 CA ASP A 7 9.128 -14.579 -5.885 1.00 0.00 C ATOM 107 C ASP A 7 9.669 -15.417 -7.039 1.00 0.00 C ATOM 108 O ASP A 7 9.013 -16.347 -7.506 1.00 0.00 O ATOM 109 CB ASP A 7 8.990 -15.444 -4.631 1.00 0.00 C ATOM 110 CG ASP A 7 9.020 -14.624 -3.356 1.00 0.00 C ATOM 111 OD1 ASP A 7 10.089 -14.061 -3.038 1.00 0.00 O ATOM 112 OD2 ASP A 7 7.975 -14.545 -2.678 1.00 0.00 O ATOM 0 H ASP A 7 7.076 -14.245 -5.616 1.00 0.00 H new ATOM 0 HA ASP A 7 9.832 -13.772 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.055 -16.002 -4.679 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.797 -16.176 -4.608 1.00 0.00 H new ATOM 117 N GLY A 8 10.872 -15.081 -7.496 1.00 0.00 N ATOM 118 CA GLY A 8 11.480 -15.811 -8.592 1.00 0.00 C ATOM 119 C GLY A 8 11.508 -15.009 -9.879 1.00 0.00 C ATOM 120 O GLY A 8 11.605 -15.574 -10.969 1.00 0.00 O ATOM 0 H GLY A 8 11.436 -14.316 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.498 -16.089 -8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.930 -16.737 -8.757 1.00 0.00 H new