USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPR A 1 13.904 33.231 25.945 1.00 0.00 N HETATM 2 CA DPR A 1 15.096 32.831 26.666 1.00 0.00 C HETATM 3 CB DPR A 1 14.842 31.508 27.394 1.00 0.00 C HETATM 4 CG DPR A 1 13.696 30.945 26.555 1.00 0.00 C HETATM 5 CD DPR A 1 12.923 32.177 26.116 1.00 0.00 C HETATM 6 C DPR A 1 15.632 33.927 27.572 1.00 0.00 C HETATM 7 O DPR A 1 14.841 34.549 28.263 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.067 30.381 25.699 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.071 30.268 27.137 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.179 32.456 26.862 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.387 31.989 25.185 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.717 30.858 27.390 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.559 31.656 28.436 1.00 0.00 H new HETATM 0 HA DPR A 1 15.895 32.663 25.944 1.00 0.00 H new ATOM 15 N PRO A 2 16.939 34.183 27.691 1.00 0.00 N ATOM 16 CA PRO A 2 17.415 35.188 28.632 1.00 0.00 C ATOM 17 C PRO A 2 17.144 36.584 28.091 1.00 0.00 C ATOM 18 O PRO A 2 16.675 37.408 28.875 1.00 0.00 O ATOM 19 CB PRO A 2 18.913 34.959 28.771 1.00 0.00 C ATOM 20 CG PRO A 2 19.297 34.134 27.541 1.00 0.00 C ATOM 21 CD PRO A 2 18.030 33.357 27.234 1.00 0.00 C ATOM 0 HA PRO A 2 16.908 35.106 29.594 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.457 35.903 28.800 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.148 34.428 29.693 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.592 34.770 26.706 1.00 0.00 H new ATOM 0 HG3 PRO A 2 20.136 33.470 27.748 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.945 33.154 26.166 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.030 32.393 27.743 1.00 0.00 H new ATOM 29 N TYR A 3 17.306 36.782 26.781 1.00 0.00 N ATOM 30 CA TYR A 3 17.126 37.980 25.997 1.00 0.00 C ATOM 31 C TYR A 3 17.090 37.637 24.503 1.00 0.00 C ATOM 32 O TYR A 3 17.725 36.651 24.157 1.00 0.00 O ATOM 33 CB TYR A 3 18.277 38.902 26.402 1.00 0.00 C ATOM 34 CG TYR A 3 19.698 38.398 26.443 1.00 0.00 C ATOM 35 CD1 TYR A 3 20.430 38.194 25.268 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.281 38.092 27.674 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.768 37.790 25.299 1.00 0.00 C ATOM 38 CE2 TYR A 3 21.639 37.777 27.753 1.00 0.00 C ATOM 39 CZ TYR A 3 22.360 37.567 26.559 1.00 0.00 C ATOM 40 OH TYR A 3 23.635 37.076 26.646 1.00 0.00 O ATOM 0 H TYR A 3 17.601 36.008 26.186 1.00 0.00 H new ATOM 0 HA TYR A 3 16.176 38.482 26.182 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.259 39.753 25.721 1.00 0.00 H new ATOM 0 HB3 TYR A 3 18.045 39.285 27.396 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.950 38.353 24.314 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.678 38.099 28.570 1.00 0.00 H new ATOM 0 HE1 TYR A 3 22.330 37.653 24.387 1.00 0.00 H new ATOM 0 HE2 TYR A 3 22.129 37.696 28.712 1.00 0.00 H new ATOM 0 HH TYR A 3 23.887 36.984 27.589 1.00 0.00 H new HETATM 50 N DHI A 4 16.460 38.525 23.728 1.00 0.00 N HETATM 51 CA DHI A 4 16.505 38.463 22.290 1.00 0.00 C HETATM 52 C DHI A 4 15.169 38.749 21.602 1.00 0.00 C HETATM 53 O DHI A 4 14.390 39.436 22.257 1.00 0.00 O HETATM 54 CB DHI A 4 17.470 39.565 21.882 1.00 0.00 C HETATM 55 CG DHI A 4 17.230 40.997 22.281 1.00 0.00 C HETATM 56 ND1 DHI A 4 16.789 41.972 21.398 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.576 41.624 23.444 1.00 0.00 C HETATM 58 CE1 DHI A 4 16.811 43.132 22.073 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.241 42.957 23.326 1.00 0.00 N HETATM 0 HE2 DHI A 4 17.308 43.669 24.053 1.00 0.00 H new HETATM 0 HE1 DHI A 4 16.516 44.094 21.653 1.00 0.00 H new HETATM 0 HD2 DHI A 4 18.036 41.154 24.313 1.00 0.00 H new HETATM 0 HD1 DHI A 4 16.504 41.835 20.428 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.452 39.287 22.266 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.536 39.544 20.794 1.00 0.00 H new HETATM 0 HA DHI A 4 16.790 37.454 21.993 1.00 0.00 H new HETATM 0 H DHI A 4 15.584 38.746 24.202 1.00 0.00 H new ATOM 68 N PRO A 5 14.911 38.315 20.368 1.00 0.00 N ATOM 69 CA PRO A 5 13.584 38.372 19.773 1.00 0.00 C ATOM 70 C PRO A 5 12.444 38.005 20.718 1.00 0.00 C ATOM 71 O PRO A 5 12.609 37.178 21.613 1.00 0.00 O ATOM 72 CB PRO A 5 13.686 37.450 18.558 1.00 0.00 C ATOM 73 CG PRO A 5 15.155 37.523 18.140 1.00 0.00 C ATOM 74 CD PRO A 5 15.876 37.722 19.461 1.00 0.00 C ATOM 0 HA PRO A 5 13.316 39.394 19.503 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.396 36.430 18.809 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.028 37.780 17.754 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.477 36.611 17.638 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.338 38.348 17.452 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.243 36.772 19.850 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.743 38.371 19.337 1.00 0.00 H new ATOM 82 N LYS A 6 11.219 38.489 20.524 1.00 0.00 N ATOM 83 CA LYS A 6 9.996 37.878 21.014 1.00 0.00 C ATOM 84 C LYS A 6 9.762 36.451 20.523 1.00 0.00 C ATOM 85 O LYS A 6 9.503 35.512 21.278 1.00 0.00 O ATOM 86 CB LYS A 6 8.834 38.750 20.531 1.00 0.00 C ATOM 87 CG LYS A 6 7.433 38.323 20.962 1.00 0.00 C ATOM 88 CD LYS A 6 6.486 39.502 21.179 1.00 0.00 C ATOM 89 CE LYS A 6 5.015 39.134 21.303 1.00 0.00 C ATOM 90 NZ LYS A 6 4.150 40.228 21.770 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.050 39.349 20.002 1.00 0.00 H new ATOM 0 HA LYS A 6 10.074 37.816 22.099 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.003 39.768 20.882 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.861 38.780 19.442 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.012 37.662 20.204 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.503 37.747 21.885 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.790 40.030 22.083 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.602 40.198 20.348 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.656 38.793 20.332 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.920 38.294 21.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.167 39.893 21.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.464 40.541 22.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.207 41.024 21.104 1.00 0.00 H new ATOM 104 N ASP A 7 10.070 36.187 19.245 1.00 0.00 N ATOM 105 CA ASP A 7 10.153 34.898 18.591 1.00 0.00 C ATOM 106 C ASP A 7 10.847 33.841 19.444 1.00 0.00 C ATOM 107 O ASP A 7 10.517 32.659 19.503 1.00 0.00 O ATOM 108 CB ASP A 7 10.799 35.037 17.219 1.00 0.00 C ATOM 109 CG ASP A 7 10.071 36.070 16.361 1.00 0.00 C ATOM 110 OD1 ASP A 7 10.679 37.126 16.095 1.00 0.00 O ATOM 111 OD2 ASP A 7 8.912 35.859 15.952 1.00 0.00 O1- ATOM 0 H ASP A 7 10.284 36.945 18.597 1.00 0.00 H new ATOM 0 HA ASP A 7 9.133 34.540 18.454 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.843 35.329 17.335 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.792 34.072 16.713 1.00 0.00 H new ATOM 116 N LEU A 8 12.008 34.162 20.032 1.00 0.00 N ATOM 117 CA LEU A 8 12.990 33.229 20.551 1.00 0.00 C ATOM 118 C LEU A 8 12.910 33.195 22.068 1.00 0.00 C ATOM 119 O LEU A 8 13.119 32.126 22.643 1.00 0.00 O ATOM 120 CB LEU A 8 14.437 33.602 20.227 1.00 0.00 C ATOM 121 CG LEU A 8 14.822 33.519 18.756 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.316 33.539 18.418 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.333 32.226 18.094 1.00 0.00 C ATOM 0 H LEU A 8 12.292 35.133 20.160 1.00 0.00 H new ATOM 0 HA LEU A 8 12.751 32.276 20.079 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.618 34.619 20.575 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.098 32.948 20.795 1.00 0.00 H new ATOM 0 HG LEU A 8 14.349 34.429 18.388 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.446 33.474 17.338 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.759 34.466 18.781 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.808 32.691 18.894 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.634 32.217 17.046 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.771 31.368 18.604 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.246 32.172 18.160 1.00 0.00 H new HETATM 135 N DGN A 9 12.674 34.291 22.798 1.00 0.00 N HETATM 136 CA DGN A 9 12.625 34.430 24.236 1.00 0.00 C HETATM 137 C DGN A 9 13.938 33.889 24.785 1.00 0.00 C HETATM 138 O DGN A 9 15.049 34.080 24.281 1.00 0.00 O HETATM 139 CB DGN A 9 12.410 35.871 24.692 1.00 0.00 C HETATM 140 CG DGN A 9 11.020 36.367 24.290 1.00 0.00 C HETATM 141 CD DGN A 9 10.926 37.866 24.538 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.028 38.380 25.201 1.00 0.00 O HETATM 143 NE2 DGN A 9 11.814 38.634 23.900 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.798 39.646 24.028 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.507 38.208 23.285 1.00 0.00 H new HETATM 0 HG3 DGN A 9 10.834 36.149 23.238 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.255 35.844 24.864 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.525 35.936 25.774 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.172 36.514 24.251 1.00 0.00 H new HETATM 0 HA DGN A 9 11.769 33.872 24.616 1.00 0.00 H new TER 152 DGN A 9