USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 hydrogens (42 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 NoAdj-H: A 1 HIS H1 : A 1 HIS N : A 12 DGL C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 12 DGL C :(NH2R) USER MOD NoAdj-H: A 2 DPR H : A 2 DPR N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 12 DGL H2 : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD NoAdj-H: A 12 DGL H : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -1.05 X(o=-1.1,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 169:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.481 25.786 34.787 1.00 0.00 N ATOM 2 CA HIS A 1 40.458 25.210 35.701 1.00 0.00 C ATOM 3 C HIS A 1 41.177 24.037 35.063 1.00 0.00 C ATOM 4 O HIS A 1 40.557 23.270 34.325 1.00 0.00 O ATOM 5 CB HIS A 1 39.740 24.838 36.994 1.00 0.00 C ATOM 6 CG HIS A 1 40.594 24.104 37.992 1.00 0.00 C ATOM 7 ND1 HIS A 1 41.191 24.663 39.100 1.00 0.00 N ATOM 8 CD2 HIS A 1 40.892 22.760 38.006 1.00 0.00 C ATOM 9 CE1 HIS A 1 41.784 23.697 39.815 1.00 0.00 C ATOM 10 NE2 HIS A 1 41.675 22.549 39.121 1.00 0.00 N ATOM 0 H3 HIS A 1 39.004 26.586 35.248 1.00 0.00 H new ATOM 0 HA HIS A 1 41.237 25.936 35.935 1.00 0.00 H new ATOM 0 HB2 HIS A 1 39.361 25.748 37.459 1.00 0.00 H new ATOM 0 HB3 HIS A 1 38.876 24.220 36.750 1.00 0.00 H new ATOM 0 HD2 HIS A 1 40.576 22.019 37.287 1.00 0.00 H new ATOM 0 HE1 HIS A 1 42.263 23.818 40.775 1.00 0.00 H new ATOM 0 HE2 HIS A 1 42.105 21.661 39.380 1.00 0.00 H new HETATM 19 N DPR A 2 42.493 23.905 35.247 1.00 0.00 N HETATM 20 CA DPR A 2 43.292 22.894 34.569 1.00 0.00 C HETATM 21 CB DPR A 2 44.688 22.930 35.189 1.00 0.00 C HETATM 22 CG DPR A 2 44.539 23.697 36.491 1.00 0.00 C HETATM 23 CD DPR A 2 43.381 24.624 36.141 1.00 0.00 C HETATM 24 C DPR A 2 43.334 22.868 33.056 1.00 0.00 C HETATM 25 O DPR A 2 43.702 21.847 32.473 1.00 0.00 O HETATM 0 HG3 DPR A 2 44.307 23.044 37.332 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.443 24.246 36.754 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.749 25.533 35.665 1.00 0.00 H new HETATM 0 HD2 DPR A 2 42.850 24.930 37.043 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.063 21.922 35.369 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.399 23.421 34.525 1.00 0.00 H new HETATM 0 HA DPR A 2 42.766 21.955 34.741 1.00 0.00 H new HETATM 33 N DVA A 3 42.871 23.938 32.405 1.00 0.00 N HETATM 34 CA DVA A 3 42.627 23.960 30.979 1.00 0.00 C HETATM 35 CB DVA A 3 43.256 25.105 30.175 1.00 0.00 C HETATM 36 CG1 DVA A 3 42.920 26.461 30.793 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.772 24.999 30.097 1.00 0.00 C HETATM 38 C DVA A 3 41.135 23.929 30.666 1.00 0.00 C HETATM 39 O DVA A 3 40.299 24.370 31.462 1.00 0.00 O HETATM 0 HG23 DVA A 3 45.191 25.026 31.103 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.047 24.061 29.615 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.166 25.834 29.517 1.00 0.00 H new HETATM 0 HG13 DVA A 3 41.839 26.597 30.805 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.302 26.501 31.813 1.00 0.00 H new HETATM 0 HG11 DVA A 3 43.379 27.254 30.202 1.00 0.00 H new HETATM 0 HB DVA A 3 42.837 25.023 29.172 1.00 0.00 H new HETATM 0 HA DVA A 3 43.137 23.054 30.652 1.00 0.00 H new ATOM 49 N CYS A 4 40.739 23.378 29.524 1.00 0.00 N ATOM 50 CA CYS A 4 39.378 23.459 29.047 1.00 0.00 C ATOM 51 C CYS A 4 39.262 22.404 27.952 1.00 0.00 C ATOM 52 O CYS A 4 40.107 22.249 27.082 1.00 0.00 O ATOM 53 CB CYS A 4 39.199 24.860 28.468 1.00 0.00 C ATOM 54 SG CYS A 4 37.595 25.084 27.669 1.00 0.00 S ATOM 0 H CYS A 4 41.363 22.861 28.905 1.00 0.00 H new ATOM 0 HA CYS A 4 38.626 23.288 29.817 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.309 25.595 29.265 1.00 0.00 H new ATOM 0 HB3 CYS A 4 39.991 25.054 27.745 1.00 0.00 H new ATOM 59 N ILE A 5 38.129 21.704 27.994 1.00 0.00 N ATOM 60 CA ILE A 5 37.638 20.806 26.961 1.00 0.00 C ATOM 61 C ILE A 5 36.549 21.531 26.183 1.00 0.00 C ATOM 62 O ILE A 5 35.430 21.516 26.699 1.00 0.00 O ATOM 63 CB ILE A 5 37.450 19.353 27.375 1.00 0.00 C ATOM 64 CG1 ILE A 5 37.126 18.511 26.148 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.366 19.077 28.416 1.00 0.00 C ATOM 66 CD1 ILE A 5 38.395 18.176 25.367 1.00 0.00 C ATOM 0 H ILE A 5 37.499 21.754 28.794 1.00 0.00 H new ATOM 0 HA ILE A 5 38.416 20.589 26.229 1.00 0.00 H new ATOM 0 HB ILE A 5 38.398 19.091 27.845 1.00 0.00 H new ATOM 0 HG12 ILE A 5 36.629 17.591 26.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 36.430 19.050 25.505 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.329 18.008 28.628 1.00 0.00 H new ATOM 0 HG22 ILE A 5 36.595 19.621 29.333 1.00 0.00 H new ATOM 0 HG23 ILE A 5 35.400 19.405 28.031 1.00 0.00 H new ATOM 0 HD11 ILE A 5 38.138 17.574 24.495 1.00 0.00 H new ATOM 0 HD12 ILE A 5 38.876 19.098 25.042 1.00 0.00 H new ATOM 0 HD13 ILE A 5 39.078 17.616 26.006 1.00 0.00 H new ATOM 78 N PRO A 6 36.749 22.055 24.971 1.00 0.00 N ATOM 79 CA PRO A 6 35.753 22.941 24.408 1.00 0.00 C ATOM 80 C PRO A 6 34.626 22.190 23.715 1.00 0.00 C ATOM 81 O PRO A 6 34.852 21.149 23.109 1.00 0.00 O ATOM 82 CB PRO A 6 36.477 23.786 23.364 1.00 0.00 C ATOM 83 CG PRO A 6 37.760 23.033 23.039 1.00 0.00 C ATOM 84 CD PRO A 6 38.023 22.232 24.306 1.00 0.00 C ATOM 0 HA PRO A 6 35.303 23.529 25.208 1.00 0.00 H new ATOM 0 HB2 PRO A 6 35.864 23.916 22.473 1.00 0.00 H new ATOM 0 HB3 PRO A 6 36.695 24.782 23.750 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.638 22.385 22.171 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.581 23.714 22.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.469 21.267 24.066 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.726 22.756 24.954 1.00 0.00 H new HETATM 92 N DPR A 7 33.359 22.613 23.819 1.00 0.00 N HETATM 93 CA DPR A 7 32.156 21.903 23.429 1.00 0.00 C HETATM 94 CB DPR A 7 31.095 22.980 23.282 1.00 0.00 C HETATM 95 CG DPR A 7 31.790 24.313 23.040 1.00 0.00 C HETATM 96 CD DPR A 7 32.949 23.995 23.966 1.00 0.00 C HETATM 97 C DPR A 7 31.712 20.620 24.137 1.00 0.00 C HETATM 98 O DPR A 7 30.645 20.081 23.854 1.00 0.00 O HETATM 0 HG3 DPR A 7 32.084 24.477 22.003 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.204 25.180 23.346 1.00 0.00 H new HETATM 0 HD3 DPR A 7 32.658 24.185 24.999 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.789 24.654 23.745 1.00 0.00 H new HETATM 0 HB3 DPR A 7 30.428 22.744 22.452 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.480 23.031 24.181 1.00 0.00 H new HETATM 0 HA DPR A 7 32.388 21.377 22.503 1.00 0.00 H new ATOM 106 N GLU A 8 32.455 20.082 25.102 1.00 0.00 N ATOM 107 CA GLU A 8 32.360 18.679 25.459 1.00 0.00 C ATOM 108 C GLU A 8 32.309 18.599 26.976 1.00 0.00 C ATOM 109 O GLU A 8 32.336 17.496 27.512 1.00 0.00 O ATOM 110 CB GLU A 8 33.527 17.882 24.899 1.00 0.00 C ATOM 111 CG GLU A 8 33.298 17.448 23.449 1.00 0.00 C ATOM 112 CD GLU A 8 34.367 16.538 22.854 1.00 0.00 C ATOM 113 OE1 GLU A 8 34.889 16.858 21.770 1.00 0.00 O ATOM 114 OE2 GLU A 8 34.680 15.510 23.496 1.00 0.00 O ATOM 0 H GLU A 8 33.134 20.608 25.652 1.00 0.00 H new ATOM 0 HA GLU A 8 31.460 18.240 25.027 1.00 0.00 H new ATOM 0 HB2 GLU A 8 34.434 18.483 24.956 1.00 0.00 H new ATOM 0 HB3 GLU A 8 33.690 17.000 25.518 1.00 0.00 H new ATOM 0 HG2 GLU A 8 32.337 16.936 23.390 1.00 0.00 H new ATOM 0 HG3 GLU A 8 33.222 18.342 22.829 1.00 0.00 H new HETATM 121 N DLY A 9 32.197 19.730 27.670 1.00 0.00 N HETATM 122 CA DLY A 9 32.349 19.810 29.109 1.00 0.00 C HETATM 123 C DLY A 9 32.767 21.092 29.803 1.00 0.00 C HETATM 124 O DLY A 9 32.276 22.169 29.508 1.00 0.00 O HETATM 125 CB DLY A 9 31.131 19.193 29.791 1.00 0.00 C HETATM 126 CG DLY A 9 29.816 19.936 29.570 1.00 0.00 C HETATM 127 CD DLY A 9 28.546 19.126 29.811 1.00 0.00 C HETATM 128 CE DLY A 9 27.408 20.040 30.223 1.00 0.00 C HETATM 129 NZ DLY A 9 26.079 19.582 29.781 1.00 0.00 N HETATM 0 HZ2 DLY A 9 25.249 20.129 30.009 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 25.989 18.718 29.247 1.00 0.00 H new HETATM 0 HG3 DLY A 9 29.798 20.807 30.225 1.00 0.00 H new HETATM 0 HG2 DLY A 9 29.798 20.307 28.545 1.00 0.00 H new HETATM 0 HE3 DLY A 9 27.406 20.133 31.309 1.00 0.00 H new HETATM 0 HE2 DLY A 9 27.591 21.035 29.818 1.00 0.00 H new HETATM 0 HD3 DLY A 9 28.276 18.583 28.905 1.00 0.00 H new HETATM 0 HD2 DLY A 9 28.723 18.382 30.588 1.00 0.00 H new HETATM 0 HB3 DLY A 9 31.015 18.169 29.435 1.00 0.00 H new HETATM 0 HB2 DLY A 9 31.323 19.139 30.863 1.00 0.00 H new HETATM 0 HA DLY A 9 33.271 19.243 29.239 1.00 0.00 H new HETATM 0 H DLY A 9 32.373 20.552 27.092 1.00 0.00 H new ATOM 143 N VAL A 10 33.720 20.979 30.733 1.00 0.00 N ATOM 144 CA VAL A 10 34.200 22.053 31.577 1.00 0.00 C ATOM 145 C VAL A 10 35.194 22.962 30.869 1.00 0.00 C ATOM 146 O VAL A 10 35.707 22.537 29.836 1.00 0.00 O ATOM 147 CB VAL A 10 34.783 21.549 32.890 1.00 0.00 C ATOM 148 CG1 VAL A 10 33.746 21.205 33.952 1.00 0.00 C ATOM 149 CG2 VAL A 10 35.705 20.335 32.757 1.00 0.00 C ATOM 0 H VAL A 10 34.192 20.094 30.918 1.00 0.00 H new ATOM 0 HA VAL A 10 33.317 22.649 31.810 1.00 0.00 H new ATOM 0 HB VAL A 10 35.363 22.415 33.208 1.00 0.00 H new ATOM 0 HG11 VAL A 10 34.250 20.855 34.853 1.00 0.00 H new ATOM 0 HG12 VAL A 10 33.158 22.092 34.187 1.00 0.00 H new ATOM 0 HG13 VAL A 10 33.087 20.422 33.577 1.00 0.00 H new ATOM 0 HG21 VAL A 10 36.072 20.047 33.742 1.00 0.00 H new ATOM 0 HG22 VAL A 10 35.152 19.504 32.319 1.00 0.00 H new ATOM 0 HG23 VAL A 10 36.549 20.588 32.115 1.00 0.00 H new ATOM 159 N CYS A 11 35.323 24.214 31.309 1.00 0.00 N ATOM 160 CA CYS A 11 36.329 25.150 30.833 1.00 0.00 C ATOM 161 C CYS A 11 37.005 25.967 31.927 1.00 0.00 C ATOM 162 O CYS A 11 36.350 26.309 32.915 1.00 0.00 O ATOM 163 CB CYS A 11 35.702 26.042 29.778 1.00 0.00 C ATOM 164 SG CYS A 11 36.926 26.750 28.638 1.00 0.00 S ATOM 0 H CYS A 11 34.713 24.610 32.024 1.00 0.00 H new ATOM 0 HA CYS A 11 37.140 24.561 30.404 1.00 0.00 H new ATOM 0 HB2 CYS A 11 34.972 25.466 29.209 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.158 26.850 30.268 1.00 0.00 H new HETATM 169 N DGL A 12 38.287 26.309 31.848 1.00 0.00 N HETATM 170 CA DGL A 12 38.959 27.145 32.819 1.00 0.00 C HETATM 171 C DGL A 12 39.961 26.473 33.743 1.00 0.00 C HETATM 172 O DGL A 12 41.166 26.483 33.467 1.00 0.00 O HETATM 173 CB DGL A 12 39.579 28.388 32.184 1.00 0.00 C HETATM 174 CG DGL A 12 38.621 29.318 31.444 1.00 0.00 C HETATM 175 CD DGL A 12 37.742 30.097 32.412 1.00 0.00 C HETATM 176 OE1 DGL A 12 38.399 30.769 33.237 1.00 0.00 O HETATM 177 OE2 DGL A 12 36.494 30.137 32.371 1.00 0.00 O HETATM 0 HG3 DGL A 12 39.191 30.013 30.828 1.00 0.00 H new HETATM 0 HG2 DGL A 12 37.994 28.735 30.770 1.00 0.00 H new HETATM 0 HE2 DGL A 12 36.153 30.548 33.192 1.00 0.00 H new HETATM 0 HB3 DGL A 12 40.076 28.961 32.967 1.00 0.00 H new HETATM 0 HB2 DGL A 12 40.352 28.066 31.486 1.00 0.00 H new HETATM 0 HA DGL A 12 38.136 27.427 33.475 1.00 0.00 H new TER 184 DGL A 12