USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, 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 4 DHI H : 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 14.076 32.935 25.809 1.00 0.00 N HETATM 2 CA DPR A 1 15.136 32.775 26.781 1.00 0.00 C HETATM 3 CB DPR A 1 14.736 31.502 27.530 1.00 0.00 C HETATM 4 CG DPR A 1 14.033 30.625 26.498 1.00 0.00 C HETATM 5 CD DPR A 1 13.510 31.639 25.481 1.00 0.00 C HETATM 6 C DPR A 1 15.490 34.015 27.588 1.00 0.00 C HETATM 7 O DPR A 1 14.660 34.913 27.732 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.719 29.912 26.040 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.224 30.047 26.944 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.421 31.680 25.509 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.792 31.345 24.470 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.610 30.998 27.943 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.075 31.730 28.366 1.00 0.00 H new HETATM 0 HA DPR A 1 16.121 32.654 26.330 1.00 0.00 H new ATOM 15 N PRO A 2 16.701 34.152 28.141 1.00 0.00 N ATOM 16 CA PRO A 2 17.117 35.308 28.908 1.00 0.00 C ATOM 17 C PRO A 2 17.122 36.608 28.116 1.00 0.00 C ATOM 18 O PRO A 2 17.091 37.652 28.754 1.00 0.00 O ATOM 19 CB PRO A 2 18.491 34.950 29.469 1.00 0.00 C ATOM 20 CG PRO A 2 19.021 33.797 28.624 1.00 0.00 C ATOM 21 CD PRO A 2 17.720 33.121 28.186 1.00 0.00 C ATOM 0 HA PRO A 2 16.400 35.516 29.702 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.164 35.806 29.421 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.418 34.660 30.517 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.608 34.146 27.775 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.659 33.126 29.199 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.839 32.653 27.209 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.441 32.333 28.885 1.00 0.00 H new ATOM 29 N TYR A 3 17.174 36.657 26.779 1.00 0.00 N ATOM 30 CA TYR A 3 17.268 37.809 25.918 1.00 0.00 C ATOM 31 C TYR A 3 17.029 37.431 24.458 1.00 0.00 C ATOM 32 O TYR A 3 17.521 36.404 23.991 1.00 0.00 O ATOM 33 CB TYR A 3 18.639 38.461 26.063 1.00 0.00 C ATOM 34 CG TYR A 3 19.863 37.574 26.161 1.00 0.00 C ATOM 35 CD1 TYR A 3 20.378 37.208 27.412 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.293 36.983 24.968 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.455 36.317 27.455 1.00 0.00 C ATOM 38 CE2 TYR A 3 21.419 36.154 25.034 1.00 0.00 C ATOM 39 CZ TYR A 3 21.961 35.747 26.263 1.00 0.00 C ATOM 40 OH TYR A 3 22.957 34.827 26.432 1.00 0.00 O ATOM 0 H TYR A 3 17.148 35.796 26.233 1.00 0.00 H new ATOM 0 HA TYR A 3 16.495 38.516 26.219 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.780 39.125 25.210 1.00 0.00 H new ATOM 0 HB3 TYR A 3 18.614 39.088 26.954 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.953 37.605 28.322 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.778 37.159 24.035 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.903 36.062 28.404 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.882 35.820 24.117 1.00 0.00 H new ATOM 0 HH TYR A 3 23.241 34.488 25.557 1.00 0.00 H new HETATM 50 N DHI A 4 16.461 38.353 23.682 1.00 0.00 N HETATM 51 CA DHI A 4 16.563 38.441 22.235 1.00 0.00 C HETATM 52 C DHI A 4 15.168 38.636 21.644 1.00 0.00 C HETATM 53 O DHI A 4 14.232 39.026 22.327 1.00 0.00 O HETATM 54 CB DHI A 4 17.585 39.501 21.831 1.00 0.00 C HETATM 55 CG DHI A 4 17.602 40.720 22.719 1.00 0.00 C HETATM 56 ND1 DHI A 4 18.696 41.156 23.451 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.643 41.673 22.944 1.00 0.00 C HETATM 58 CE1 DHI A 4 18.393 42.318 24.055 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.105 42.637 23.816 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.582 43.425 24.199 1.00 0.00 H new HETATM 0 HE1 DHI A 4 19.086 42.914 24.650 1.00 0.00 H new HETATM 0 HD2 DHI A 4 15.650 41.670 22.495 1.00 0.00 H new HETATM 0 HD1 DHI A 4 19.591 40.671 23.520 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.578 39.051 21.833 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.380 39.815 20.808 1.00 0.00 H new HETATM 0 HA DHI A 4 16.947 37.511 21.815 1.00 0.00 H new ATOM 68 N PRO A 5 14.922 38.368 20.363 1.00 0.00 N ATOM 69 CA PRO A 5 13.614 38.559 19.785 1.00 0.00 C ATOM 70 C PRO A 5 12.433 37.927 20.511 1.00 0.00 C ATOM 71 O PRO A 5 12.625 37.010 21.305 1.00 0.00 O ATOM 72 CB PRO A 5 13.712 38.258 18.288 1.00 0.00 C ATOM 73 CG PRO A 5 15.202 38.096 17.984 1.00 0.00 C ATOM 74 CD PRO A 5 15.826 37.845 19.359 1.00 0.00 C ATOM 0 HA PRO A 5 13.339 39.604 19.927 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.162 37.351 18.036 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.280 39.067 17.699 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.384 37.264 17.304 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.614 38.989 17.514 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.991 36.779 19.514 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.798 38.332 19.431 1.00 0.00 H new ATOM 82 N LYS A 6 11.192 38.334 20.229 1.00 0.00 N ATOM 83 CA LYS A 6 10.006 37.855 20.905 1.00 0.00 C ATOM 84 C LYS A 6 9.685 36.429 20.471 1.00 0.00 C ATOM 85 O LYS A 6 9.241 35.623 21.283 1.00 0.00 O ATOM 86 CB LYS A 6 8.922 38.867 20.540 1.00 0.00 C ATOM 87 CG LYS A 6 7.461 38.596 20.881 1.00 0.00 C ATOM 88 CD LYS A 6 7.131 38.207 22.314 1.00 0.00 C ATOM 89 CE LYS A 6 5.741 37.567 22.364 1.00 0.00 C ATOM 90 NZ LYS A 6 5.400 37.315 23.770 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.991 39.023 19.504 1.00 0.00 H new ATOM 0 HA LYS A 6 10.116 37.791 21.988 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.192 39.812 21.012 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.977 39.022 19.462 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.888 39.490 20.635 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.106 37.800 20.227 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.878 37.509 22.694 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.161 39.087 22.957 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.003 38.226 21.906 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.731 36.636 21.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.457 36.879 23.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.103 36.673 24.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.398 38.214 24.293 1.00 0.00 H new ATOM 104 N ASP A 7 10.015 36.051 19.233 1.00 0.00 N ATOM 105 CA ASP A 7 9.751 34.717 18.738 1.00 0.00 C ATOM 106 C ASP A 7 10.676 33.786 19.509 1.00 0.00 C ATOM 107 O ASP A 7 10.307 32.626 19.727 1.00 0.00 O ATOM 108 CB ASP A 7 10.112 34.707 17.255 1.00 0.00 C ATOM 109 CG ASP A 7 9.346 35.794 16.520 1.00 0.00 C ATOM 110 OD1 ASP A 7 9.587 37.017 16.624 1.00 0.00 O ATOM 111 OD2 ASP A 7 8.514 35.348 15.699 1.00 0.00 O1- ATOM 0 H ASP A 7 10.470 36.665 18.557 1.00 0.00 H new ATOM 0 HA ASP A 7 8.713 34.410 18.862 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.184 34.862 17.133 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.880 33.733 16.823 1.00 0.00 H new ATOM 116 N LEU A 8 11.836 34.225 20.009 1.00 0.00 N ATOM 117 CA LEU A 8 13.013 33.456 20.354 1.00 0.00 C ATOM 118 C LEU A 8 13.235 33.258 21.850 1.00 0.00 C ATOM 119 O LEU A 8 13.587 32.145 22.232 1.00 0.00 O ATOM 120 CB LEU A 8 14.263 33.978 19.668 1.00 0.00 C ATOM 121 CG LEU A 8 14.362 33.956 18.140 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.733 34.230 17.531 1.00 0.00 C ATOM 123 CD2 LEU A 8 13.902 32.620 17.577 1.00 0.00 C ATOM 0 H LEU A 8 11.976 35.218 20.195 1.00 0.00 H new ATOM 0 HA LEU A 8 12.805 32.459 19.965 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.401 35.011 19.987 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.108 33.409 20.056 1.00 0.00 H new ATOM 0 HG LEU A 8 13.715 34.788 17.862 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.664 34.185 16.444 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.073 35.221 17.832 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.443 33.481 17.881 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.984 32.636 16.490 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.528 31.822 17.977 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.864 32.444 17.860 1.00 0.00 H new HETATM 135 N DGN A 9 12.981 34.278 22.675 1.00 0.00 N HETATM 136 CA DGN A 9 13.021 34.348 24.126 1.00 0.00 C HETATM 137 C DGN A 9 14.256 33.688 24.719 1.00 0.00 C HETATM 138 O DGN A 9 15.381 33.848 24.261 1.00 0.00 O HETATM 139 CB DGN A 9 12.910 35.797 24.579 1.00 0.00 C HETATM 140 CG DGN A 9 11.484 36.313 24.474 1.00 0.00 C HETATM 141 CD DGN A 9 11.248 37.793 24.749 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.406 38.326 25.471 1.00 0.00 O HETATM 143 NE2 DGN A 9 12.095 38.660 24.183 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.978 39.662 24.337 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.857 38.320 23.597 1.00 0.00 H new HETATM 0 HG3 DGN A 9 11.121 36.096 23.469 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.867 35.740 25.166 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.253 35.883 25.610 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.567 36.419 23.972 1.00 0.00 H new HETATM 0 HA DGN A 9 12.166 33.784 24.499 1.00 0.00 H new TER 152 DGN A 9