USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 77 hydrogens (25 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 4 NLE HN2 : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 8 DPN H2 : A 8 DPN N : A 7 PRO C :(H bumps) USER MOD NoAdj-H: A 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD NoAdj-H: A 11 LYS HZ2 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 2.856 -3.722 0.134 1.00 1.42 C HETATM 2 O ACE A 3 1.810 -3.653 -0.508 1.00 25.23 O HETATM 3 CH3 ACE A 3 3.781 -4.912 -0.023 1.00 11.32 C HETATM 0 H1 ACE A 3 4.756 -4.572 -0.373 1.00 11.32 H new HETATM 0 H2 ACE A 3 3.895 -5.413 0.938 1.00 11.32 H new HETATM 0 H3 ACE A 3 3.358 -5.608 -0.747 1.00 11.32 H new HETATM 7 N NLE A 4 3.253 -2.792 1.000 1.00 24.32 N HETATM 8 CA NLE A 4 2.455 -1.577 1.309 1.00 22.54 C HETATM 9 C NLE A 4 3.129 -0.319 0.675 1.00 51.12 C HETATM 10 O NLE A 4 4.233 0.076 1.065 1.00 4.44 O HETATM 11 CB NLE A 4 2.359 -1.383 2.845 1.00 51.41 C HETATM 12 CG NLE A 4 1.701 -2.515 3.664 1.00 53.53 C HETATM 13 CD NLE A 4 1.534 -2.156 5.150 1.00 13.25 C HETATM 14 CE NLE A 4 0.883 -3.298 5.941 1.00 21.12 C HETATM 0 HG3 NLE A 4 0.724 -2.745 3.238 1.00 53.53 H new HETATM 0 HG2 NLE A 4 2.306 -3.418 3.579 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -0.103 -3.511 5.527 1.00 21.12 H new HETATM 0 HE2 NLE A 4 1.506 -4.190 5.872 1.00 21.12 H new HETATM 0 HE1 NLE A 4 0.782 -3.006 6.986 1.00 21.12 H new HETATM 0 HD3 NLE A 4 2.509 -1.925 5.580 1.00 13.25 H new HETATM 0 HD2 NLE A 4 0.924 -1.257 5.241 1.00 13.25 H new HETATM 0 HB3 NLE A 4 3.368 -1.232 3.229 1.00 51.41 H new HETATM 0 HB2 NLE A 4 1.805 -0.464 3.035 1.00 51.41 H new HETATM 0 HA NLE A 4 1.455 -1.702 0.894 1.00 22.54 H new ATOM 26 N ASP A 5 2.442 0.334 -0.271 1.00 42.23 N ATOM 27 CA ASP A 5 2.930 1.589 -0.903 1.00 14.33 C ATOM 28 C ASP A 5 2.192 2.838 -0.295 1.00 70.04 C ATOM 29 O ASP A 5 0.968 2.920 -0.459 1.00 71.01 O ATOM 30 CB ASP A 5 2.737 1.508 -2.433 1.00 73.01 C ATOM 31 CG ASP A 5 3.748 0.616 -3.167 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.898 1.015 -3.350 1.00 41.31 O ATOM 0 H ASP A 5 1.539 0.019 -0.625 1.00 42.23 H new ATOM 0 HA ASP A 5 3.994 1.707 -0.696 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.732 1.138 -2.639 1.00 73.01 H new ATOM 0 HB3 ASP A 5 2.797 2.515 -2.846 1.00 73.01 H new ATOM 37 N PRO A 6 2.860 3.830 0.371 1.00 64.04 N ATOM 38 CA PRO A 6 2.193 5.047 0.921 1.00 44.43 C ATOM 39 C PRO A 6 1.351 5.931 -0.075 1.00 31.44 C ATOM 40 O PRO A 6 1.804 6.114 -1.211 1.00 1.02 O ATOM 41 CB PRO A 6 3.381 5.836 1.508 1.00 53.11 C ATOM 42 CG PRO A 6 4.434 4.782 1.845 1.00 4.15 C ATOM 43 CD PRO A 6 4.290 3.753 0.726 1.00 41.55 C ATOM 0 HA PRO A 6 1.416 4.754 1.627 1.00 44.43 H new ATOM 0 HB2 PRO A 6 3.765 6.561 0.791 1.00 53.11 H new ATOM 0 HB3 PRO A 6 3.083 6.393 2.396 1.00 53.11 H new ATOM 0 HG2 PRO A 6 5.436 5.211 1.868 1.00 4.15 H new ATOM 0 HG3 PRO A 6 4.255 4.337 2.824 1.00 4.15 H new ATOM 0 HD2 PRO A 6 4.928 3.993 -0.124 1.00 41.55 H new ATOM 0 HD3 PRO A 6 4.567 2.754 1.061 1.00 41.55 H new ATOM 51 N PRO A 7 0.152 6.493 0.271 1.00 22.14 N ATOM 52 CA PRO A 7 -0.456 6.437 1.640 1.00 10.30 C ATOM 53 C PRO A 7 -1.173 5.124 2.118 1.00 31.43 C ATOM 54 O PRO A 7 -1.649 5.081 3.255 1.00 11.54 O ATOM 55 CB PRO A 7 -1.423 7.640 1.570 1.00 73.35 C ATOM 56 CG PRO A 7 -1.860 7.724 0.105 1.00 73.14 C ATOM 57 CD PRO A 7 -0.595 7.357 -0.667 1.00 50.35 C ATOM 0 HA PRO A 7 0.328 6.460 2.397 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.280 7.495 2.228 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.930 8.559 1.887 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.676 7.034 -0.110 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.211 8.723 -0.152 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.830 6.833 -1.593 1.00 50.35 H new ATOM 0 HD3 PRO A 7 -0.021 8.243 -0.939 1.00 50.35 H new HETATM 65 N DPN A 8 -1.224 4.059 1.299 1.00 0.00 N HETATM 66 CA DPN A 8 -1.796 2.741 1.692 1.00 0.00 C HETATM 67 C DPN A 8 -2.457 2.049 0.461 1.00 0.00 C HETATM 68 O DPN A 8 -3.683 1.904 0.409 1.00 0.00 O HETATM 69 CB DPN A 8 -0.698 1.876 2.391 1.00 0.00 C HETATM 70 CG DPN A 8 -1.239 0.652 3.149 1.00 0.00 C HETATM 71 CD1 DPN A 8 -1.630 0.776 4.486 1.00 0.00 C HETATM 72 CD2 DPN A 8 -1.375 -0.583 2.505 1.00 0.00 C HETATM 73 CE1 DPN A 8 -2.157 -0.319 5.168 1.00 0.00 C HETATM 74 CE2 DPN A 8 -1.911 -1.674 3.186 1.00 0.00 C HETATM 75 CZ DPN A 8 -2.299 -1.541 4.516 1.00 0.00 C HETATM 0 HZ DPN A 8 -2.715 -2.396 5.049 1.00 0.00 H new HETATM 0 HE2 DPN A 8 -2.026 -2.631 2.677 1.00 0.00 H new HETATM 0 HE1 DPN A 8 -2.458 -0.219 6.211 1.00 0.00 H new HETATM 0 HD2 DPN A 8 -1.061 -0.692 1.467 1.00 0.00 H new HETATM 0 HD1 DPN A 8 -1.522 1.733 4.997 1.00 0.00 H new HETATM 0 HB3 DPN A 8 0.013 1.536 1.638 1.00 0.00 H new HETATM 0 HB2 DPN A 8 -0.147 2.506 3.089 1.00 0.00 H new HETATM 0 HA DPN A 8 -2.594 2.876 2.422 1.00 0.00 H new HETATM 0 H DPN A 8 -1.302 4.382 0.334 1.00 0.00 H new ATOM 85 N ARG A 9 -1.648 1.618 -0.522 1.00 61.01 N ATOM 86 CA ARG A 9 -2.067 0.698 -1.607 1.00 53.23 C ATOM 87 C ARG A 9 -1.320 -0.661 -1.431 1.00 34.42 C ATOM 88 O ARG A 9 -0.092 -0.708 -1.275 1.00 75.42 O ATOM 89 CB ARG A 9 -1.762 1.330 -2.990 1.00 42.11 C ATOM 90 CG ARG A 9 -2.422 2.691 -3.361 1.00 51.03 C ATOM 91 CD ARG A 9 -3.958 2.719 -3.524 1.00 32.53 C ATOM 92 NE ARG A 9 -4.623 2.685 -2.194 1.00 61.34 N ATOM 93 CZ ARG A 9 -5.929 2.737 -1.964 1.00 21.04 C ATOM 94 NH1 ARG A 9 -6.826 2.930 -2.897 1.00 5.43 N ATOM 95 NH2 ARG A 9 -6.326 2.582 -0.735 1.00 62.52 N ATOM 0 H ARG A 9 -0.670 1.900 -0.591 1.00 61.01 H new ATOM 0 HA ARG A 9 -3.141 0.522 -1.554 1.00 53.23 H new ATOM 0 HB2 ARG A 9 -0.682 1.458 -3.062 1.00 42.11 H new ATOM 0 HB3 ARG A 9 -2.049 0.606 -3.753 1.00 42.11 H new ATOM 0 HG2 ARG A 9 -2.152 3.416 -2.593 1.00 51.03 H new ATOM 0 HG3 ARG A 9 -1.978 3.036 -4.295 1.00 51.03 H new ATOM 0 HD2 ARG A 9 -4.256 3.618 -4.063 1.00 32.53 H new ATOM 0 HD3 ARG A 9 -4.282 1.867 -4.121 1.00 32.53 H new ATOM 0 HE ARG A 9 -4.015 2.615 -1.378 1.00 61.34 H new ATOM 0 HH11 ARG A 9 -6.535 3.051 -3.867 1.00 5.43 H new ATOM 0 HH12 ARG A 9 -7.816 2.960 -2.654 1.00 5.43 H new ATOM 0 HH21 ARG A 9 -5.642 2.428 0.006 1.00 62.52 H new ATOM 0 HH22 ARG A 9 -7.321 2.615 -0.512 1.00 62.52 H new ATOM 109 N TRP A 10 -2.077 -1.767 -1.443 1.00 0.00 N ATOM 110 CA TRP A 10 -1.528 -3.125 -1.218 1.00 0.00 C ATOM 111 C TRP A 10 -1.173 -3.838 -2.559 1.00 0.00 C ATOM 112 O TRP A 10 -1.968 -3.917 -3.501 1.00 0.00 O ATOM 113 CB TRP A 10 -2.561 -3.913 -0.375 1.00 0.00 C ATOM 114 CG TRP A 10 -2.189 -5.363 -0.048 1.00 0.00 C ATOM 115 CD1 TRP A 10 -2.732 -6.484 -0.699 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.219 -5.859 0.801 1.00 0.00 C ATOM 117 NE1 TRP A 10 -2.138 -7.686 -0.266 1.00 0.00 N ATOM 118 CE2 TRP A 10 -1.195 -7.270 0.663 1.00 0.00 C ATOM 119 CE3 TRP A 10 -0.295 -5.204 1.648 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.247 -8.035 1.380 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.628 -5.980 2.351 1.00 0.00 C ATOM 122 CH2 TRP A 10 0.653 -7.374 2.221 1.00 0.00 C ATOM 0 H TRP A 10 -3.084 -1.753 -1.608 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.585 -3.067 -0.674 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.720 -3.379 0.562 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.512 -3.913 -0.908 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.513 -6.430 -1.443 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.351 -8.638 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.303 -4.129 1.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.219 -9.110 1.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.336 -5.496 3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.379 -7.947 2.779 1.00 0.00 H new ATOM 133 N LYS A 11 0.023 -4.424 -2.562 1.00 74.43 N ATOM 134 CA LYS A 11 0.546 -5.258 -3.671 1.00 4.20 C ATOM 135 C LYS A 11 1.202 -6.560 -3.109 1.00 11.04 C ATOM 136 O LYS A 11 2.416 -6.743 -3.055 1.00 35.41 O ATOM 137 CB LYS A 11 1.448 -4.377 -4.576 1.00 41.10 C ATOM 138 CG LYS A 11 2.639 -3.626 -3.934 1.00 44.10 C ATOM 139 CD LYS A 11 3.334 -2.658 -4.919 1.00 33.11 C ATOM 140 CE LYS A 11 4.181 -1.557 -4.250 1.00 70.12 C ATOM 141 NZ LYS A 11 3.307 -0.573 -3.572 1.00 43.51 N ATOM 0 H LYS A 11 0.677 -4.338 -1.784 1.00 74.43 H new ATOM 0 HA LYS A 11 -0.252 -5.623 -4.317 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.846 -5.014 -5.366 1.00 41.10 H new ATOM 0 HB3 LYS A 11 0.810 -3.635 -5.056 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.286 -3.066 -3.068 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.367 -4.351 -3.569 1.00 44.10 H new ATOM 0 HD2 LYS A 11 3.975 -3.236 -5.584 1.00 33.11 H new ATOM 0 HD3 LYS A 11 2.573 -2.185 -5.540 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.865 -2.004 -3.528 1.00 70.12 H new ATOM 0 HE3 LYS A 11 4.792 -1.054 -4.999 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.892 0.162 -3.126 1.00 43.51 H new HETATM 153 N NH2 A 12 0.425 -7.528 -2.661 1.00 24.35 N TER 156 NH2 A 12