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 13.992 33.294 25.993 1.00 0.00 N HETATM 2 CA DPR A 1 15.121 32.892 26.818 1.00 0.00 C HETATM 3 CB DPR A 1 14.695 31.620 27.544 1.00 0.00 C HETATM 4 CG DPR A 1 13.204 31.904 27.718 1.00 0.00 C HETATM 5 CD DPR A 1 12.785 32.610 26.428 1.00 0.00 C HETATM 6 C DPR A 1 15.576 34.021 27.721 1.00 0.00 C HETATM 7 O DPR A 1 14.750 34.739 28.269 1.00 0.00 O HETATM 0 HG3 DPR A 1 12.641 30.982 27.865 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.021 32.532 28.590 1.00 0.00 H new HETATM 0 HD3 DPR A 1 11.970 33.312 26.604 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.437 31.899 25.679 1.00 0.00 H new HETATM 0 HB3 DPR A 1 14.883 30.721 26.956 1.00 0.00 H new HETATM 0 HB2 DPR A 1 15.209 31.491 28.496 1.00 0.00 H new HETATM 0 HA DPR A 1 16.009 32.672 26.225 1.00 0.00 H new ATOM 15 N PRO A 2 16.887 34.163 27.948 1.00 0.00 N ATOM 16 CA PRO A 2 17.414 35.192 28.815 1.00 0.00 C ATOM 17 C PRO A 2 17.425 36.539 28.110 1.00 0.00 C ATOM 18 O PRO A 2 17.097 37.575 28.690 1.00 0.00 O ATOM 19 CB PRO A 2 18.818 34.754 29.235 1.00 0.00 C ATOM 20 CG PRO A 2 19.145 33.643 28.242 1.00 0.00 C ATOM 21 CD PRO A 2 17.790 33.031 27.917 1.00 0.00 C ATOM 0 HA PRO A 2 16.787 35.318 29.698 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.532 35.575 29.171 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.837 34.394 30.264 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.630 34.036 27.349 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.822 32.907 28.675 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.793 32.547 26.940 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.507 32.273 28.647 1.00 0.00 H new ATOM 29 N TYR A 3 17.738 36.500 26.810 1.00 0.00 N ATOM 30 CA TYR A 3 17.618 37.651 25.934 1.00 0.00 C ATOM 31 C TYR A 3 17.320 37.322 24.484 1.00 0.00 C ATOM 32 O TYR A 3 18.013 36.433 23.981 1.00 0.00 O ATOM 33 CB TYR A 3 18.946 38.382 26.017 1.00 0.00 C ATOM 34 CG TYR A 3 19.187 39.614 25.178 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.454 40.791 25.370 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.169 39.595 24.177 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.694 41.926 24.593 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.473 40.743 23.434 1.00 0.00 C ATOM 39 CZ TYR A 3 19.718 41.912 23.622 1.00 0.00 C ATOM 40 OH TYR A 3 20.010 43.070 22.969 1.00 0.00 O ATOM 0 H TYR A 3 18.082 35.661 26.342 1.00 0.00 H new ATOM 0 HA TYR A 3 16.766 38.243 26.268 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.094 38.666 27.059 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.727 37.663 25.768 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.690 40.822 26.132 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.701 38.677 23.975 1.00 0.00 H new ATOM 0 HE1 TYR A 3 18.096 42.814 24.735 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.284 40.729 22.720 1.00 0.00 H new ATOM 0 HH TYR A 3 20.736 42.911 22.330 1.00 0.00 H new HETATM 50 N DHI A 4 16.426 38.032 23.789 1.00 0.00 N HETATM 51 CA DHI A 4 16.369 38.235 22.358 1.00 0.00 C HETATM 52 C DHI A 4 14.967 38.608 21.886 1.00 0.00 C HETATM 53 O DHI A 4 14.107 38.923 22.713 1.00 0.00 O HETATM 54 CB DHI A 4 17.405 39.235 21.850 1.00 0.00 C HETATM 55 CG DHI A 4 16.804 40.583 21.552 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.045 41.326 20.407 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.031 41.324 22.414 1.00 0.00 C HETATM 58 CE1 DHI A 4 16.313 42.446 20.475 1.00 0.00 C HETATM 59 NE2 DHI A 4 15.691 42.439 21.670 1.00 0.00 N HETATM 0 HE2 DHI A 4 15.049 43.166 21.987 1.00 0.00 H new HETATM 0 HE1 DHI A 4 16.235 43.217 19.708 1.00 0.00 H new HETATM 0 HD2 DHI A 4 15.752 41.088 23.441 1.00 0.00 H new HETATM 0 HD1 DHI A 4 17.671 41.065 19.645 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.193 39.348 22.595 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.874 38.842 20.948 1.00 0.00 H new HETATM 0 HA DHI A 4 16.624 37.271 21.917 1.00 0.00 H new HETATM 0 H DHI A 4 15.584 38.143 24.354 1.00 0.00 H new ATOM 68 N PRO A 5 14.660 38.493 20.594 1.00 0.00 N ATOM 69 CA PRO A 5 13.381 38.833 20.014 1.00 0.00 C ATOM 70 C PRO A 5 12.197 37.960 20.427 1.00 0.00 C ATOM 71 O PRO A 5 12.415 36.884 20.962 1.00 0.00 O ATOM 72 CB PRO A 5 13.653 38.595 18.533 1.00 0.00 C ATOM 73 CG PRO A 5 14.630 37.426 18.441 1.00 0.00 C ATOM 74 CD PRO A 5 15.506 37.821 19.632 1.00 0.00 C ATOM 0 HA PRO A 5 13.081 39.834 20.326 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.728 38.367 18.003 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.075 39.487 18.070 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.151 36.455 18.564 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.176 37.395 17.498 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.967 36.939 20.077 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.316 38.476 19.311 1.00 0.00 H new ATOM 82 N LYS A 6 11.010 38.383 19.965 1.00 0.00 N ATOM 83 CA LYS A 6 9.723 37.904 20.409 1.00 0.00 C ATOM 84 C LYS A 6 9.585 36.426 20.078 1.00 0.00 C ATOM 85 O LYS A 6 8.984 35.734 20.904 1.00 0.00 O ATOM 86 CB LYS A 6 8.674 38.770 19.723 1.00 0.00 C ATOM 87 CG LYS A 6 7.274 38.699 20.331 1.00 0.00 C ATOM 88 CD LYS A 6 7.211 39.417 21.675 1.00 0.00 C ATOM 89 CE LYS A 6 5.778 39.632 22.181 1.00 0.00 C ATOM 90 NZ LYS A 6 5.801 40.538 23.339 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.935 39.098 19.242 1.00 0.00 H new ATOM 0 HA LYS A 6 9.599 37.983 21.489 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.010 39.807 19.745 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.613 38.477 18.675 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.555 39.146 19.644 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.985 37.656 20.461 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.767 38.840 22.414 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.707 40.384 21.586 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.160 40.053 21.388 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.332 38.678 22.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.831 40.685 23.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.378 40.119 24.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.211 41.451 23.057 1.00 0.00 H new ATOM 104 N ASP A 7 10.201 35.948 18.994 1.00 0.00 N ATOM 105 CA ASP A 7 10.047 34.577 18.522 1.00 0.00 C ATOM 106 C ASP A 7 11.217 33.729 19.001 1.00 0.00 C ATOM 107 O ASP A 7 11.462 32.666 18.424 1.00 0.00 O ATOM 108 CB ASP A 7 9.970 34.609 17.002 1.00 0.00 C ATOM 109 CG ASP A 7 11.145 35.171 16.222 1.00 0.00 C ATOM 110 OD1 ASP A 7 12.064 35.839 16.753 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.075 35.113 14.975 1.00 0.00 O1- ATOM 0 H ASP A 7 10.826 36.510 18.416 1.00 0.00 H new ATOM 0 HA ASP A 7 9.136 34.130 18.920 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.804 33.588 16.658 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.086 35.185 16.728 1.00 0.00 H new ATOM 116 N LEU A 8 11.912 34.135 20.062 1.00 0.00 N ATOM 117 CA LEU A 8 13.066 33.441 20.619 1.00 0.00 C ATOM 118 C LEU A 8 12.991 33.335 22.128 1.00 0.00 C ATOM 119 O LEU A 8 13.192 32.232 22.644 1.00 0.00 O ATOM 120 CB LEU A 8 14.393 34.041 20.165 1.00 0.00 C ATOM 121 CG LEU A 8 15.580 33.170 20.571 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.621 31.852 19.829 1.00 0.00 C ATOM 123 CD2 LEU A 8 16.871 33.956 20.355 1.00 0.00 C ATOM 0 H LEU A 8 11.677 34.986 20.573 1.00 0.00 H new ATOM 0 HA LEU A 8 13.030 32.428 20.218 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.385 34.162 19.082 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.508 35.036 20.596 1.00 0.00 H new ATOM 0 HG LEU A 8 15.468 32.919 21.626 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.485 31.276 20.159 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.710 31.290 20.035 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.697 32.040 18.758 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.724 33.341 20.643 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.959 34.229 19.304 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.853 34.859 20.965 1.00 0.00 H new HETATM 135 N DGN A 9 12.838 34.472 22.821 1.00 0.00 N HETATM 136 CA DGN A 9 12.752 34.546 24.262 1.00 0.00 C HETATM 137 C DGN A 9 14.043 34.104 24.942 1.00 0.00 C HETATM 138 O DGN A 9 15.132 34.524 24.566 1.00 0.00 O HETATM 139 CB DGN A 9 12.448 35.968 24.723 1.00 0.00 C HETATM 140 CG DGN A 9 11.157 36.620 24.229 1.00 0.00 C HETATM 141 CD DGN A 9 10.971 38.070 24.664 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.117 38.471 25.447 1.00 0.00 O HETATM 143 NE2 DGN A 9 11.864 38.967 24.234 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.773 39.947 24.504 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.636 38.672 23.636 1.00 0.00 H new HETATM 0 HG3 DGN A 9 11.137 36.576 23.140 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.310 36.035 24.588 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.427 35.969 25.813 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.280 36.603 24.420 1.00 0.00 H new HETATM 0 HA DGN A 9 11.945 33.871 24.546 1.00 0.00 H new TER 152 DGN A 9