USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=0 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+ 180:sc= -0.384 (180deg=-0.384) USER MOD Single : A 4 HIS : no HD1:sc= -0.166 K(o=-0.17,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.470 1.413 -1.531 1.00 0.00 N ATOM 2 CA VAL A 1 2.261 0.708 -0.271 1.00 0.00 C ATOM 3 C VAL A 1 2.749 -0.733 -0.361 1.00 0.00 C ATOM 4 O VAL A 1 3.126 -1.336 0.645 1.00 0.00 O ATOM 5 CB VAL A 1 0.775 0.712 0.134 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.056 -0.064 -0.876 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.604 0.136 1.532 1.00 0.00 C ATOM 0 H1 VAL A 1 2.129 2.391 -1.442 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.484 1.419 -1.761 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.946 0.931 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 1 2.838 1.237 0.488 1.00 0.00 H new ATOM 0 HB VAL A 1 0.421 1.743 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.103 -0.050 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.043 0.396 -1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.295 -1.095 -0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.452 0.146 1.803 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.974 -0.889 1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.167 0.738 2.245 1.00 0.00 H new ATOM 17 N ASP A 2 2.740 -1.281 -1.571 1.00 0.00 N ATOM 18 CA ASP A 2 3.184 -2.653 -1.793 1.00 0.00 C ATOM 19 C ASP A 2 4.121 -2.733 -2.994 1.00 0.00 C ATOM 20 O ASP A 2 3.693 -3.039 -4.107 1.00 0.00 O ATOM 21 CB ASP A 2 1.980 -3.572 -2.006 1.00 0.00 C ATOM 22 CG ASP A 2 2.384 -5.021 -2.191 1.00 0.00 C ATOM 23 OD1 ASP A 2 3.464 -5.405 -1.693 1.00 0.00 O ATOM 24 OD2 ASP A 2 1.621 -5.773 -2.832 1.00 0.00 O ATOM 0 H ASP A 2 2.430 -0.797 -2.413 1.00 0.00 H new ATOM 0 HA ASP A 2 3.729 -2.981 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.309 -3.491 -1.151 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.422 -3.239 -2.881 1.00 0.00 H new ATOM 29 N ILE A 3 5.399 -2.456 -2.760 1.00 0.00 N ATOM 30 CA ILE A 3 6.396 -2.497 -3.823 1.00 0.00 C ATOM 31 C ILE A 3 7.162 -3.815 -3.806 1.00 0.00 C ATOM 32 O ILE A 3 8.334 -3.869 -4.181 1.00 0.00 O ATOM 33 CB ILE A 3 7.396 -1.333 -3.701 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.169 -1.431 -2.384 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.671 0.001 -3.799 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.286 -0.418 -2.262 1.00 0.00 C ATOM 0 H ILE A 3 5.769 -2.201 -1.844 1.00 0.00 H new ATOM 0 HA ILE A 3 5.857 -2.405 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 3 8.108 -1.398 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.475 -1.297 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.587 -2.433 -2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.392 0.814 -3.711 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.163 0.069 -4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.938 0.077 -2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.790 -0.546 -1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.001 -0.566 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.872 0.589 -2.323 1.00 0.00 H new ATOM 48 N HIS A 4 6.493 -4.878 -3.371 1.00 0.00 N ATOM 49 CA HIS A 4 7.110 -6.198 -3.309 1.00 0.00 C ATOM 50 C HIS A 4 7.657 -6.607 -4.673 1.00 0.00 C ATOM 51 O HIS A 4 6.989 -6.445 -5.695 1.00 0.00 O ATOM 52 CB HIS A 4 6.099 -7.235 -2.820 1.00 0.00 C ATOM 53 CG HIS A 4 6.649 -8.627 -2.760 1.00 0.00 C ATOM 54 ND1 HIS A 4 7.967 -8.903 -2.464 1.00 0.00 N ATOM 55 CD2 HIS A 4 6.050 -9.824 -2.958 1.00 0.00 C ATOM 56 CE1 HIS A 4 8.156 -10.210 -2.485 1.00 0.00 C ATOM 57 NE2 HIS A 4 7.008 -10.792 -2.782 1.00 0.00 N ATOM 0 H HIS A 4 5.523 -4.851 -3.056 1.00 0.00 H new ATOM 0 HA HIS A 4 7.940 -6.151 -2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.748 -6.949 -1.828 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.232 -7.224 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.012 -9.988 -3.208 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.090 -10.717 -2.292 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.858 -11.797 -2.867 1.00 0.00 H new ATOM 65 N VAL A 5 8.876 -7.138 -4.682 1.00 0.00 N ATOM 66 CA VAL A 5 9.512 -7.571 -5.921 1.00 0.00 C ATOM 67 C VAL A 5 8.771 -8.753 -6.535 1.00 0.00 C ATOM 68 O VAL A 5 7.699 -9.137 -6.068 1.00 0.00 O ATOM 69 CB VAL A 5 10.983 -7.965 -5.688 1.00 0.00 C ATOM 70 CG1 VAL A 5 11.744 -6.824 -5.030 1.00 0.00 C ATOM 71 CG2 VAL A 5 11.068 -9.229 -4.846 1.00 0.00 C ATOM 0 H VAL A 5 9.443 -7.279 -3.846 1.00 0.00 H new ATOM 0 HA VAL A 5 9.474 -6.726 -6.609 1.00 0.00 H new ATOM 0 HB VAL A 5 11.445 -8.167 -6.654 1.00 0.00 H new ATOM 0 HG11 VAL A 5 12.781 -7.121 -4.873 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.711 -5.946 -5.674 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.286 -6.587 -4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.114 -9.493 -4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.591 -9.056 -3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.560 -10.044 -5.361 1.00 0.00 H new ATOM 81 N TRP A 6 9.351 -9.327 -7.583 1.00 0.00 N ATOM 82 CA TRP A 6 8.746 -10.468 -8.261 1.00 0.00 C ATOM 83 C TRP A 6 9.055 -11.766 -7.524 1.00 0.00 C ATOM 84 O TRP A 6 10.122 -11.913 -6.927 1.00 0.00 O ATOM 85 CB TRP A 6 9.247 -10.554 -9.704 1.00 0.00 C ATOM 86 CG TRP A 6 8.198 -11.016 -10.670 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.944 -12.303 -11.051 1.00 0.00 C ATOM 88 CD2 TRP A 6 7.264 -10.194 -11.379 1.00 0.00 C ATOM 89 NE1 TRP A 6 6.909 -12.330 -11.954 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.474 -11.050 -12.171 1.00 0.00 C ATOM 91 CE3 TRP A 6 7.017 -8.819 -11.420 1.00 0.00 C ATOM 92 CZ2 TRP A 6 5.457 -10.573 -12.994 1.00 0.00 C ATOM 93 CZ3 TRP A 6 6.008 -8.348 -12.237 1.00 0.00 C ATOM 94 CH2 TRP A 6 5.237 -9.223 -13.015 1.00 0.00 C ATOM 0 H TRP A 6 10.239 -9.021 -7.982 1.00 0.00 H new ATOM 0 HA TRP A 6 7.666 -10.324 -8.267 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.610 -9.574 -10.014 1.00 0.00 H new ATOM 0 HB3 TRP A 6 10.096 -11.237 -9.746 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.478 -13.171 -10.695 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.526 -13.168 -12.392 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.605 -8.137 -10.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.863 -11.245 -13.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.809 -7.287 -12.277 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.454 -8.824 -13.643 1.00 0.00 H new ATOM 105 N ASP A 7 8.117 -12.706 -7.570 1.00 0.00 N ATOM 106 CA ASP A 7 8.291 -13.993 -6.908 1.00 0.00 C ATOM 107 C ASP A 7 9.611 -14.640 -7.315 1.00 0.00 C ATOM 108 O ASP A 7 10.239 -15.345 -6.526 1.00 0.00 O ATOM 109 CB ASP A 7 7.126 -14.925 -7.244 1.00 0.00 C ATOM 110 CG ASP A 7 5.847 -14.535 -6.529 1.00 0.00 C ATOM 111 OD1 ASP A 7 5.096 -13.697 -7.070 1.00 0.00 O ATOM 112 OD2 ASP A 7 5.598 -15.069 -5.428 1.00 0.00 O ATOM 0 H ASP A 7 7.228 -12.600 -8.059 1.00 0.00 H new ATOM 0 HA ASP A 7 8.309 -13.821 -5.832 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.955 -14.914 -8.320 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.393 -15.947 -6.974 1.00 0.00 H new ATOM 117 N GLY A 8 10.025 -14.397 -8.555 1.00 0.00 N ATOM 118 CA GLY A 8 11.267 -14.965 -9.047 1.00 0.00 C ATOM 119 C GLY A 8 11.051 -16.250 -9.820 1.00 0.00 C ATOM 120 O GLY A 8 11.975 -17.046 -9.987 1.00 0.00 O ATOM 0 H GLY A 8 9.523 -13.817 -9.227 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.766 -14.239 -9.688 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.933 -15.158 -8.206 1.00 0.00 H new