USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 hydrogens (23 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 DPR H : A 1 DPR N : A 9 DGN C :(H bumps) USER MOD NoAdj-H: A 4 DHI H2 : A 4 DHI N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 9 DGN H2 : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD NoAdj-H: A 9 DGN H : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 0.713 (180deg=0.23) USER MOD ----------------------------------------------------------------- HETATM 1 N DPR A 1 14.456 32.871 25.837 1.00 0.00 N HETATM 2 CA DPR A 1 15.586 32.657 26.726 1.00 0.00 C HETATM 3 CB DPR A 1 15.187 31.405 27.486 1.00 0.00 C HETATM 4 CG DPR A 1 14.187 30.617 26.640 1.00 0.00 C HETATM 5 CD DPR A 1 13.665 31.670 25.659 1.00 0.00 C HETATM 6 C DPR A 1 15.818 33.831 27.674 1.00 0.00 C HETATM 7 O DPR A 1 14.800 34.370 28.121 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.663 29.784 26.123 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.385 30.198 27.248 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.611 31.876 25.845 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.744 31.309 24.633 1.00 0.00 H new HETATM 0 HB3 DPR A 1 16.065 30.796 27.698 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.744 31.671 28.446 1.00 0.00 H new HETATM 0 HA DPR A 1 16.528 32.560 26.185 1.00 0.00 H new ATOM 15 N PRO A 2 17.042 34.146 28.102 1.00 0.00 N ATOM 16 CA PRO A 2 17.281 35.319 28.919 1.00 0.00 C ATOM 17 C PRO A 2 16.900 36.616 28.222 1.00 0.00 C ATOM 18 O PRO A 2 16.409 37.477 28.937 1.00 0.00 O ATOM 19 CB PRO A 2 18.762 35.270 29.274 1.00 0.00 C ATOM 20 CG PRO A 2 19.205 33.828 29.064 1.00 0.00 C ATOM 21 CD PRO A 2 18.220 33.313 28.008 1.00 0.00 C ATOM 0 HA PRO A 2 16.653 35.306 29.810 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.336 35.949 28.643 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.925 35.580 30.306 1.00 0.00 H new ATOM 0 HG2 PRO A 2 20.236 33.770 28.716 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.146 33.250 29.986 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.656 33.370 27.011 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.971 32.267 28.188 1.00 0.00 H new ATOM 29 N TYR A 3 17.170 36.771 26.920 1.00 0.00 N ATOM 30 CA TYR A 3 16.794 37.904 26.114 1.00 0.00 C ATOM 31 C TYR A 3 16.870 37.584 24.631 1.00 0.00 C ATOM 32 O TYR A 3 17.610 36.709 24.182 1.00 0.00 O ATOM 33 CB TYR A 3 17.570 39.171 26.488 1.00 0.00 C ATOM 34 CG TYR A 3 19.067 39.068 26.360 1.00 0.00 C ATOM 35 CD1 TYR A 3 19.831 38.381 27.305 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.773 39.796 25.390 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.222 38.524 27.324 1.00 0.00 C ATOM 38 CE2 TYR A 3 21.171 39.831 25.243 1.00 0.00 C ATOM 39 CZ TYR A 3 21.885 39.210 26.290 1.00 0.00 C ATOM 40 OH TYR A 3 23.248 39.227 26.300 1.00 0.00 O ATOM 0 H TYR A 3 17.682 36.067 26.389 1.00 0.00 H new ATOM 0 HA TYR A 3 15.749 38.122 26.335 1.00 0.00 H new ATOM 0 HB2 TYR A 3 17.223 39.990 25.857 1.00 0.00 H new ATOM 0 HB3 TYR A 3 17.327 39.436 27.517 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.346 37.737 28.024 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.191 40.382 24.694 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.792 38.104 28.139 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.658 40.295 24.398 1.00 0.00 H new ATOM 0 HH TYR A 3 23.574 39.735 25.528 1.00 0.00 H new HETATM 50 N DHI A 4 16.265 38.329 23.708 1.00 0.00 N HETATM 51 CA DHI A 4 16.428 38.134 22.281 1.00 0.00 C HETATM 52 C DHI A 4 15.171 38.495 21.500 1.00 0.00 C HETATM 53 O DHI A 4 14.339 39.157 22.115 1.00 0.00 O HETATM 54 CB DHI A 4 17.681 38.908 21.884 1.00 0.00 C HETATM 55 CG DHI A 4 17.444 40.344 21.521 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.693 40.840 20.250 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.989 41.388 22.286 1.00 0.00 C HETATM 58 CE1 DHI A 4 17.417 42.160 20.217 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.047 42.497 21.471 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.838 43.448 21.775 1.00 0.00 H new HETATM 0 HE1 DHI A 4 17.480 42.821 19.353 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.652 41.348 23.322 1.00 0.00 H new HETATM 0 HD1 DHI A 4 18.033 40.291 19.461 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.392 38.869 22.709 1.00 0.00 H new HETATM 0 HB2 DHI A 4 18.148 38.406 21.037 1.00 0.00 H new HETATM 0 HA DHI A 4 16.567 37.083 22.028 1.00 0.00 H new HETATM 0 H DHI A 4 15.379 38.673 24.078 1.00 0.00 H new ATOM 68 N PRO A 5 14.947 38.182 20.218 1.00 0.00 N ATOM 69 CA PRO A 5 13.697 38.474 19.551 1.00 0.00 C ATOM 70 C PRO A 5 12.448 37.899 20.219 1.00 0.00 C ATOM 71 O PRO A 5 12.574 36.845 20.852 1.00 0.00 O ATOM 72 CB PRO A 5 13.748 37.773 18.187 1.00 0.00 C ATOM 73 CG PRO A 5 15.253 37.796 17.956 1.00 0.00 C ATOM 74 CD PRO A 5 15.861 37.501 19.316 1.00 0.00 C ATOM 0 HA PRO A 5 13.613 39.561 19.541 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.344 36.761 18.219 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.197 38.312 17.417 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.551 37.050 17.220 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.580 38.765 17.579 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.908 36.431 19.517 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.877 37.886 19.399 1.00 0.00 H new ATOM 82 N LYS A 6 11.275 38.496 20.047 1.00 0.00 N ATOM 83 CA LYS A 6 10.059 38.055 20.701 1.00 0.00 C ATOM 84 C LYS A 6 9.546 36.706 20.225 1.00 0.00 C ATOM 85 O LYS A 6 9.067 35.982 21.098 1.00 0.00 O ATOM 86 CB LYS A 6 8.997 39.144 20.581 1.00 0.00 C ATOM 87 CG LYS A 6 7.941 39.238 21.681 1.00 0.00 C ATOM 88 CD LYS A 6 8.594 39.209 23.061 1.00 0.00 C ATOM 89 CE LYS A 6 7.769 39.790 24.207 1.00 0.00 C ATOM 90 NZ LYS A 6 8.628 39.872 25.401 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.145 39.307 19.443 1.00 0.00 H new ATOM 0 HA LYS A 6 10.301 37.893 21.751 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.508 40.105 20.526 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.480 39.003 19.632 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.368 40.158 21.564 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.238 38.410 21.589 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.837 38.175 23.304 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.536 39.754 23.006 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.393 40.778 23.941 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.901 39.162 24.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.057 39.696 26.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.382 39.158 25.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.053 40.820 25.459 1.00 0.00 H new ATOM 104 N ASP A 7 9.867 36.251 19.016 1.00 0.00 N ATOM 105 CA ASP A 7 9.727 34.873 18.590 1.00 0.00 C ATOM 106 C ASP A 7 10.698 33.920 19.271 1.00 0.00 C ATOM 107 O ASP A 7 10.335 32.769 19.501 1.00 0.00 O ATOM 108 CB ASP A 7 9.828 34.792 17.073 1.00 0.00 C ATOM 109 CG ASP A 7 8.744 35.493 16.269 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.918 35.844 15.076 1.00 0.00 O ATOM 111 OD2 ASP A 7 7.623 35.571 16.820 1.00 0.00 O1- ATOM 0 H ASP A 7 10.244 36.857 18.287 1.00 0.00 H new ATOM 0 HA ASP A 7 8.738 34.538 18.904 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.791 35.206 16.775 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.832 33.739 16.790 1.00 0.00 H new ATOM 116 N LEU A 8 11.901 34.342 19.666 1.00 0.00 N ATOM 117 CA LEU A 8 12.735 33.574 20.564 1.00 0.00 C ATOM 118 C LEU A 8 12.310 33.731 22.015 1.00 0.00 C ATOM 119 O LEU A 8 11.260 33.217 22.404 1.00 0.00 O ATOM 120 CB LEU A 8 14.203 33.781 20.196 1.00 0.00 C ATOM 121 CG LEU A 8 14.701 33.551 18.776 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.227 33.554 18.736 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.106 32.323 18.092 1.00 0.00 C ATOM 0 H LEU A 8 12.315 35.225 19.367 1.00 0.00 H new ATOM 0 HA LEU A 8 12.589 32.502 20.435 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.455 34.808 20.459 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.789 33.132 20.847 1.00 0.00 H new ATOM 0 HG LEU A 8 14.336 34.391 18.185 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.564 33.388 17.713 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.598 34.516 19.089 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.609 32.760 19.377 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.514 32.234 17.085 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.356 31.430 18.665 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.022 32.427 18.036 1.00 0.00 H new HETATM 135 N DGN A 9 13.245 34.168 22.857 1.00 0.00 N HETATM 136 CA DGN A 9 13.184 34.282 24.303 1.00 0.00 C HETATM 137 C DGN A 9 14.510 33.738 24.822 1.00 0.00 C HETATM 138 O DGN A 9 15.565 34.188 24.410 1.00 0.00 O HETATM 139 CB DGN A 9 12.986 35.723 24.751 1.00 0.00 C HETATM 140 CG DGN A 9 11.735 36.376 24.175 1.00 0.00 C HETATM 141 CD DGN A 9 11.652 37.779 24.769 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.911 38.029 25.714 1.00 0.00 O HETATM 143 NE2 DGN A 9 12.309 38.738 24.109 1.00 0.00 N HETATM 0 HE22 DGN A 9 12.293 39.698 24.454 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.826 38.510 23.260 1.00 0.00 H new HETATM 0 HG3 DGN A 9 11.789 36.420 23.087 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.847 35.797 24.427 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.932 35.752 25.839 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.858 36.308 24.459 1.00 0.00 H new HETATM 0 HA DGN A 9 12.333 33.725 24.696 1.00 0.00 H new TER 152 DGN A 9