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 9 DLY H : 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 167:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 40.070 26.109 35.296 1.00 0.00 N ATOM 2 CA HIS A 1 41.441 26.126 35.762 1.00 0.00 C ATOM 3 C HIS A 1 42.033 24.745 35.559 1.00 0.00 C ATOM 4 O HIS A 1 41.375 23.713 35.665 1.00 0.00 O ATOM 5 CB HIS A 1 41.392 26.571 37.223 1.00 0.00 C ATOM 6 CG HIS A 1 41.013 27.975 37.614 1.00 0.00 C ATOM 7 ND1 HIS A 1 41.862 29.063 37.600 1.00 0.00 N ATOM 8 CD2 HIS A 1 39.821 28.376 38.168 1.00 0.00 C ATOM 9 CE1 HIS A 1 41.131 30.116 37.989 1.00 0.00 C ATOM 10 NE2 HIS A 1 39.926 29.726 38.449 1.00 0.00 N ATOM 0 H3 HIS A 1 39.647 27.050 35.428 1.00 0.00 H new ATOM 0 HA HIS A 1 42.084 26.816 35.215 1.00 0.00 H new ATOM 0 HB2 HIS A 1 40.697 25.904 37.732 1.00 0.00 H new ATOM 0 HB3 HIS A 1 42.380 26.383 37.643 1.00 0.00 H new ATOM 0 HD2 HIS A 1 38.959 27.751 38.351 1.00 0.00 H new ATOM 0 HE1 HIS A 1 41.464 31.142 37.940 1.00 0.00 H new ATOM 0 HE2 HIS A 1 39.230 30.310 38.912 1.00 0.00 H new HETATM 19 N DPR A 2 43.336 24.695 35.257 1.00 0.00 N HETATM 20 CA DPR A 2 43.996 23.488 34.792 1.00 0.00 C HETATM 21 CB DPR A 2 45.485 23.755 34.988 1.00 0.00 C HETATM 22 CG DPR A 2 45.603 25.270 34.861 1.00 0.00 C HETATM 23 CD DPR A 2 44.272 25.785 35.393 1.00 0.00 C HETATM 24 C DPR A 2 43.649 23.170 33.348 1.00 0.00 C HETATM 25 O DPR A 2 44.123 22.155 32.851 1.00 0.00 O HETATM 0 HG3 DPR A 2 46.442 25.656 35.441 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.764 25.573 33.827 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.939 26.657 34.830 1.00 0.00 H new HETATM 0 HD2 DPR A 2 44.362 26.093 36.435 1.00 0.00 H new HETATM 0 HB3 DPR A 2 45.829 23.407 35.962 1.00 0.00 H new HETATM 0 HB2 DPR A 2 46.086 23.243 34.236 1.00 0.00 H new HETATM 0 HA DPR A 2 43.672 22.607 35.347 1.00 0.00 H new HETATM 33 N DVA A 3 42.820 23.899 32.594 1.00 0.00 N HETATM 34 CA DVA A 3 42.592 23.722 31.165 1.00 0.00 C HETATM 35 CB DVA A 3 43.359 24.719 30.315 1.00 0.00 C HETATM 36 CG1 DVA A 3 43.284 26.194 30.718 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.844 24.352 30.363 1.00 0.00 C HETATM 38 C DVA A 3 41.119 23.777 30.813 1.00 0.00 C HETATM 39 O DVA A 3 40.305 24.381 31.496 1.00 0.00 O HETATM 0 HG23 DVA A 3 45.196 24.393 31.394 1.00 0.00 H new HETATM 0 HG22 DVA A 3 44.983 23.344 29.972 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.413 25.058 29.758 1.00 0.00 H new HETATM 0 HG13 DVA A 3 42.247 26.527 30.688 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.675 26.315 31.728 1.00 0.00 H new HETATM 0 HG11 DVA A 3 43.877 26.791 30.025 1.00 0.00 H new HETATM 0 HB DVA A 3 42.883 24.642 29.337 1.00 0.00 H new HETATM 0 HA DVA A 3 42.971 22.726 30.935 1.00 0.00 H new ATOM 49 N CYS A 4 40.740 23.330 29.602 1.00 0.00 N ATOM 50 CA CYS A 4 39.425 23.431 28.998 1.00 0.00 C ATOM 51 C CYS A 4 39.116 22.261 28.080 1.00 0.00 C ATOM 52 O CYS A 4 40.029 21.744 27.454 1.00 0.00 O ATOM 53 CB CYS A 4 39.444 24.764 28.261 1.00 0.00 C ATOM 54 SG CYS A 4 37.783 25.167 27.650 1.00 0.00 S ATOM 0 H CYS A 4 41.402 22.857 28.986 1.00 0.00 H new ATOM 0 HA CYS A 4 38.631 23.392 29.744 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.795 25.551 28.928 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.144 24.717 27.427 1.00 0.00 H new ATOM 59 N ILE A 5 37.837 21.887 27.994 1.00 0.00 N ATOM 60 CA ILE A 5 37.277 20.819 27.184 1.00 0.00 C ATOM 61 C ILE A 5 36.270 21.406 26.198 1.00 0.00 C ATOM 62 O ILE A 5 35.179 21.809 26.599 1.00 0.00 O ATOM 63 CB ILE A 5 36.743 19.611 27.956 1.00 0.00 C ATOM 64 CG1 ILE A 5 37.594 19.223 29.163 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.513 18.483 26.964 1.00 0.00 C ATOM 66 CD1 ILE A 5 37.084 17.945 29.826 1.00 0.00 C ATOM 0 H ILE A 5 37.115 22.365 28.534 1.00 0.00 H new ATOM 0 HA ILE A 5 38.106 20.380 26.630 1.00 0.00 H new ATOM 0 HB ILE A 5 35.791 19.872 28.419 1.00 0.00 H new ATOM 0 HG12 ILE A 5 38.628 19.082 28.849 1.00 0.00 H new ATOM 0 HG13 ILE A 5 37.589 20.036 29.889 1.00 0.00 H new ATOM 0 HG21 ILE A 5 36.131 17.608 27.490 1.00 0.00 H new ATOM 0 HG22 ILE A 5 35.788 18.800 26.214 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.454 18.231 26.475 1.00 0.00 H new ATOM 0 HD11 ILE A 5 37.715 17.702 30.681 1.00 0.00 H new ATOM 0 HD12 ILE A 5 36.058 18.094 30.163 1.00 0.00 H new ATOM 0 HD13 ILE A 5 37.114 17.126 29.108 1.00 0.00 H new ATOM 78 N PRO A 6 36.638 21.657 24.947 1.00 0.00 N ATOM 79 CA PRO A 6 35.849 22.420 24.006 1.00 0.00 C ATOM 80 C PRO A 6 34.608 21.686 23.504 1.00 0.00 C ATOM 81 O PRO A 6 34.546 20.469 23.433 1.00 0.00 O ATOM 82 CB PRO A 6 36.770 22.608 22.808 1.00 0.00 C ATOM 83 CG PRO A 6 37.903 21.586 22.925 1.00 0.00 C ATOM 84 CD PRO A 6 37.970 21.405 24.437 1.00 0.00 C ATOM 0 HA PRO A 6 35.500 23.334 24.486 1.00 0.00 H new ATOM 0 HB2 PRO A 6 36.221 22.465 21.878 1.00 0.00 H new ATOM 0 HB3 PRO A 6 37.170 23.622 22.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.674 20.655 22.407 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.840 21.959 22.512 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.297 20.397 24.692 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.690 22.095 24.878 1.00 0.00 H new HETATM 92 N DPR A 7 33.560 22.405 23.094 1.00 0.00 N HETATM 93 CA DPR A 7 32.418 21.811 22.431 1.00 0.00 C HETATM 94 CB DPR A 7 31.813 22.943 21.603 1.00 0.00 C HETATM 95 CG DPR A 7 32.093 24.217 22.397 1.00 0.00 C HETATM 96 CD DPR A 7 33.368 23.839 23.140 1.00 0.00 C HETATM 97 C DPR A 7 31.436 21.123 23.374 1.00 0.00 C HETATM 98 O DPR A 7 30.285 21.531 23.488 1.00 0.00 O HETATM 0 HG3 DPR A 7 32.237 25.081 21.748 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.279 24.463 23.079 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.308 24.173 24.176 1.00 0.00 H new HETATM 0 HD2 DPR A 7 34.224 24.344 22.691 1.00 0.00 H new HETATM 0 HB3 DPR A 7 32.264 22.990 20.612 1.00 0.00 H new HETATM 0 HB2 DPR A 7 30.743 22.796 21.459 1.00 0.00 H new HETATM 0 HA DPR A 7 32.717 20.977 21.795 1.00 0.00 H new ATOM 106 N GLU A 8 31.942 20.264 24.253 1.00 0.00 N ATOM 107 CA GLU A 8 31.249 19.701 25.396 1.00 0.00 C ATOM 108 C GLU A 8 32.199 19.348 26.529 1.00 0.00 C ATOM 109 O GLU A 8 33.287 18.862 26.251 1.00 0.00 O ATOM 110 CB GLU A 8 30.547 18.394 25.006 1.00 0.00 C ATOM 111 CG GLU A 8 29.277 18.314 25.840 1.00 0.00 C ATOM 112 CD GLU A 8 28.512 16.997 25.792 1.00 0.00 C ATOM 113 OE1 GLU A 8 27.960 16.580 26.826 1.00 0.00 O ATOM 114 OE2 GLU A 8 28.518 16.236 24.794 1.00 0.00 O ATOM 0 H GLU A 8 32.901 19.926 24.178 1.00 0.00 H new ATOM 0 HA GLU A 8 30.542 20.464 25.722 1.00 0.00 H new ATOM 0 HB2 GLU A 8 30.312 18.383 23.942 1.00 0.00 H new ATOM 0 HB3 GLU A 8 31.191 17.536 25.199 1.00 0.00 H new ATOM 0 HG2 GLU A 8 29.538 18.519 26.878 1.00 0.00 H new ATOM 0 HG3 GLU A 8 28.606 19.110 25.517 1.00 0.00 H new HETATM 121 N DLY A 9 31.738 19.595 27.766 1.00 0.00 N HETATM 122 CA DLY A 9 32.472 19.288 28.971 1.00 0.00 C HETATM 123 C DLY A 9 32.667 20.573 29.761 1.00 0.00 C HETATM 124 O DLY A 9 31.914 21.541 29.645 1.00 0.00 O HETATM 125 CB DLY A 9 31.749 18.164 29.708 1.00 0.00 C HETATM 126 CG DLY A 9 32.008 16.812 29.076 1.00 0.00 C HETATM 127 CD DLY A 9 30.975 15.717 29.354 1.00 0.00 C HETATM 128 CE DLY A 9 29.544 16.234 29.469 1.00 0.00 C HETATM 129 NZ DLY A 9 28.548 15.198 29.128 1.00 0.00 N HETATM 0 HZ2 DLY A 9 27.552 15.416 29.165 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 28.856 14.265 28.855 1.00 0.00 H new HETATM 0 HG3 DLY A 9 32.078 16.948 27.997 1.00 0.00 H new HETATM 0 HG2 DLY A 9 32.981 16.457 29.417 1.00 0.00 H new HETATM 0 HE3 DLY A 9 29.367 16.585 30.486 1.00 0.00 H new HETATM 0 HE2 DLY A 9 29.415 17.091 28.808 1.00 0.00 H new HETATM 0 HD3 DLY A 9 31.021 14.977 28.555 1.00 0.00 H new HETATM 0 HD2 DLY A 9 31.242 15.205 30.279 1.00 0.00 H new HETATM 0 HB3 DLY A 9 32.073 18.146 30.749 1.00 0.00 H new HETATM 0 HB2 DLY A 9 30.677 18.363 29.711 1.00 0.00 H new HETATM 0 HA DLY A 9 33.475 18.911 28.774 1.00 0.00 H new ATOM 143 N VAL A 10 33.734 20.590 30.565 1.00 0.00 N ATOM 144 CA VAL A 10 34.095 21.636 31.502 1.00 0.00 C ATOM 145 C VAL A 10 35.187 22.587 31.026 1.00 0.00 C ATOM 146 O VAL A 10 35.973 22.230 30.157 1.00 0.00 O ATOM 147 CB VAL A 10 34.556 21.117 32.859 1.00 0.00 C ATOM 148 CG1 VAL A 10 33.414 20.632 33.761 1.00 0.00 C ATOM 149 CG2 VAL A 10 35.579 19.995 32.769 1.00 0.00 C ATOM 0 H VAL A 10 34.405 19.822 30.573 1.00 0.00 H new ATOM 0 HA VAL A 10 33.150 22.173 31.586 1.00 0.00 H new ATOM 0 HB VAL A 10 35.018 21.998 33.305 1.00 0.00 H new ATOM 0 HG11 VAL A 10 33.823 20.278 34.707 1.00 0.00 H new ATOM 0 HG12 VAL A 10 32.724 21.455 33.949 1.00 0.00 H new ATOM 0 HG13 VAL A 10 32.882 19.818 33.269 1.00 0.00 H new ATOM 0 HG21 VAL A 10 35.860 19.677 33.773 1.00 0.00 H new ATOM 0 HG22 VAL A 10 35.148 19.152 32.229 1.00 0.00 H new ATOM 0 HG23 VAL A 10 36.463 20.351 32.240 1.00 0.00 H new ATOM 159 N CYS A 11 35.328 23.802 31.585 1.00 0.00 N ATOM 160 CA CYS A 11 36.260 24.796 31.103 1.00 0.00 C ATOM 161 C CYS A 11 36.628 25.796 32.192 1.00 0.00 C ATOM 162 O CYS A 11 35.740 26.519 32.632 1.00 0.00 O ATOM 163 CB CYS A 11 35.717 25.575 29.904 1.00 0.00 C ATOM 164 SG CYS A 11 37.006 26.472 29.005 1.00 0.00 S ATOM 0 H CYS A 11 34.785 24.109 32.392 1.00 0.00 H new ATOM 0 HA CYS A 11 37.144 24.239 30.795 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.220 24.884 29.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 34.962 26.282 30.248 1.00 0.00 H new HETATM 169 N DGL A 12 37.919 25.916 32.526 1.00 0.00 N HETATM 170 CA DGL A 12 38.428 26.772 33.580 1.00 0.00 C HETATM 171 C DGL A 12 39.842 26.372 34.009 1.00 0.00 C HETATM 172 O DGL A 12 40.776 26.484 33.220 1.00 0.00 O HETATM 173 CB DGL A 12 38.276 28.222 33.142 1.00 0.00 C HETATM 174 CG DGL A 12 38.746 29.277 34.130 1.00 0.00 C HETATM 175 CD DGL A 12 38.136 30.653 33.903 1.00 0.00 C HETATM 176 OE1 DGL A 12 38.755 31.554 33.305 1.00 0.00 O HETATM 177 OE2 DGL A 12 36.966 30.928 34.270 1.00 0.00 O HETATM 0 HG3 DGL A 12 38.506 28.947 35.140 1.00 0.00 H new HETATM 0 HG2 DGL A 12 39.831 29.358 34.071 1.00 0.00 H new HETATM 0 HE2 DGL A 12 36.829 31.897 34.227 1.00 0.00 H new HETATM 0 HB3 DGL A 12 38.825 28.357 32.210 1.00 0.00 H new HETATM 0 HB2 DGL A 12 37.224 28.404 32.921 1.00 0.00 H new HETATM 0 HA DGL A 12 37.842 26.647 34.490 1.00 0.00 H new HETATM 0 H DGL A 12 38.495 25.156 32.164 1.00 0.00 H new TER 184 DGL A 12