USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 81 hydrogens (27 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 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 0.719 -4.200 1.089 1.00 1.42 C HETATM 2 O ACE A 3 0.811 -3.852 -0.087 1.00 25.23 O HETATM 3 CH3 ACE A 3 1.053 -5.621 1.501 1.00 11.32 C HETATM 0 H1 ACE A 3 1.868 -5.608 2.225 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.175 -6.085 1.951 1.00 11.32 H new HETATM 0 H3 ACE A 3 1.356 -6.193 0.624 1.00 11.32 H new HETATM 7 N NLE A 4 0.318 -3.388 2.066 1.00 24.32 N HETATM 8 CA NLE A 4 -0.119 -1.988 1.823 1.00 22.54 C HETATM 9 C NLE A 4 1.050 -0.957 1.741 1.00 51.12 C HETATM 10 O NLE A 4 1.721 -0.641 2.729 1.00 4.44 O HETATM 11 CB NLE A 4 -1.220 -1.585 2.832 1.00 51.41 C HETATM 12 CG NLE A 4 -0.933 -1.666 4.348 1.00 53.53 C HETATM 13 CD NLE A 4 -2.162 -1.248 5.174 1.00 13.25 C HETATM 14 CE NLE A 4 -1.907 -1.375 6.677 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.644 -2.683 4.612 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.090 -1.021 4.595 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -1.669 -2.411 6.919 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -1.071 -0.735 6.960 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -2.799 -1.070 7.224 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -2.426 -0.218 4.936 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.014 -1.868 4.896 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.506 -0.557 2.609 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -2.091 -2.209 2.631 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.553 -1.961 0.823 1.00 22.54 H new ATOM 26 N ASP A 5 1.248 -0.410 0.536 1.00 42.23 N ATOM 27 CA ASP A 5 2.309 0.594 0.248 1.00 14.33 C ATOM 28 C ASP A 5 1.714 2.035 0.296 1.00 70.04 C ATOM 29 O ASP A 5 0.745 2.328 -0.413 1.00 71.01 O ATOM 30 CB ASP A 5 2.902 0.295 -1.155 1.00 73.01 C ATOM 31 CG ASP A 5 3.785 -0.957 -1.244 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.957 -0.908 -0.870 1.00 41.31 O ATOM 0 H ASP A 5 0.680 -0.645 -0.278 1.00 42.23 H new ATOM 0 HA ASP A 5 3.096 0.531 0.999 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.080 0.190 -1.863 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.489 1.156 -1.474 1.00 73.01 H new ATOM 37 N TRP A 6 2.298 2.936 1.107 1.00 0.00 N ATOM 38 CA TRP A 6 1.797 4.334 1.280 1.00 0.00 C ATOM 39 C TRP A 6 1.711 5.177 -0.059 1.00 0.00 C ATOM 40 O TRP A 6 2.688 5.149 -0.818 1.00 0.00 O ATOM 41 CB TRP A 6 2.712 5.004 2.347 1.00 0.00 C ATOM 42 CG TRP A 6 2.252 6.386 2.841 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.557 7.624 2.229 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.385 6.692 3.877 1.00 0.00 C ATOM 45 NE1 TRP A 6 1.899 8.697 2.859 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.174 8.095 3.873 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.701 5.867 4.804 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.279 8.681 4.797 1.00 0.00 C ATOM 49 CZ3 TRP A 6 -0.173 6.468 5.712 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.382 7.853 5.708 1.00 0.00 C ATOM 0 H TRP A 6 3.127 2.728 1.663 1.00 0.00 H new ATOM 0 HA TRP A 6 0.758 4.301 1.609 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.787 4.337 3.206 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.715 5.102 1.931 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.216 7.733 1.380 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.946 9.688 2.623 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.852 4.798 4.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.109 9.748 4.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.697 5.854 6.430 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.066 8.288 6.421 1.00 0.00 H new ATOM 61 N PRO A 7 0.612 5.925 -0.396 1.00 22.14 N ATOM 62 CA PRO A 7 -0.546 6.198 0.517 1.00 10.30 C ATOM 63 C PRO A 7 -1.753 5.192 0.558 1.00 31.43 C ATOM 64 O PRO A 7 -2.824 5.546 1.059 1.00 11.54 O ATOM 65 CB PRO A 7 -0.926 7.615 0.039 1.00 73.35 C ATOM 66 CG PRO A 7 -0.663 7.613 -1.467 1.00 73.14 C ATOM 67 CD PRO A 7 0.598 6.762 -1.614 1.00 50.35 C ATOM 0 HA PRO A 7 -0.262 6.085 1.563 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.971 7.837 0.256 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.328 8.374 0.542 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.500 7.186 -2.019 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.511 8.623 -1.848 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.564 6.152 -2.517 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.492 7.382 -1.682 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.574 3.939 0.111 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.570 2.843 0.277 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.109 1.857 1.397 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.921 2.348 2.838 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.992 2.911 3.527 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.725 2.081 3.506 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.890 3.207 4.883 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.713 2.919 5.576 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.597 3.160 6.946 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.416 2.849 7.614 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.603 2.341 4.869 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.567 2.031 5.564 1.00 3.32 C HETATM 87 CE4 4J2 A 8 0.658 2.288 6.927 1.00 51.13 C HETATM 89 C 4J2 A 8 -2.802 2.073 -1.065 1.00 22.34 C HETATM 91 O 4J2 A 8 -3.899 2.108 -1.624 1.00 52.33 O ATOM 101 N ARG A 9 -1.772 1.357 -1.551 1.00 0.00 N ATOM 102 CA ARG A 9 -1.860 0.426 -2.700 1.00 0.00 C ATOM 103 C ARG A 9 -1.502 -1.003 -2.179 1.00 0.00 C ATOM 104 O ARG A 9 -0.389 -1.251 -1.699 1.00 0.00 O ATOM 105 CB ARG A 9 -0.890 0.862 -3.830 1.00 0.00 C ATOM 106 CG ARG A 9 -1.190 2.205 -4.545 1.00 0.00 C ATOM 107 CD ARG A 9 -0.567 3.448 -3.873 1.00 0.00 C ATOM 108 NE ARG A 9 -1.028 4.700 -4.527 1.00 0.00 N ATOM 109 CZ ARG A 9 -2.160 5.352 -4.249 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.042 4.962 -3.365 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.392 6.441 -4.906 1.00 0.00 N ATOM 0 H ARG A 9 -0.835 1.408 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.866 0.432 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.114 0.921 -3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.874 0.075 -4.584 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.827 2.144 -5.571 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.270 2.340 -4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.835 3.466 -2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.520 3.386 -3.925 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.428 5.096 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.887 4.106 -2.833 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.885 5.514 -3.208 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.723 6.768 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.244 6.973 -4.727 1.00 0.00 H new ATOM 124 N TRP A 10 -2.458 -1.938 -2.267 1.00 0.00 N ATOM 125 CA TRP A 10 -2.288 -3.322 -1.753 1.00 0.00 C ATOM 126 C TRP A 10 -1.613 -4.259 -2.807 1.00 0.00 C ATOM 127 O TRP A 10 -2.139 -4.500 -3.898 1.00 0.00 O ATOM 128 CB TRP A 10 -3.680 -3.822 -1.286 1.00 0.00 C ATOM 129 CG TRP A 10 -3.707 -5.240 -0.705 1.00 0.00 C ATOM 130 CD1 TRP A 10 -4.021 -6.383 -1.453 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.371 -5.695 0.553 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.877 -7.565 -0.697 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.466 -7.110 0.547 1.00 0.00 C ATOM 134 CE3 TRP A 10 -2.973 -5.007 1.723 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.152 -7.845 1.714 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.673 -5.751 2.865 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.758 -7.150 2.860 1.00 0.00 C ATOM 0 H TRP A 10 -3.369 -1.767 -2.692 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.604 -3.333 -0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.062 -3.132 -0.534 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.365 -3.781 -2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.336 -6.361 -2.486 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.037 -8.527 -0.995 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.903 -3.929 1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.216 -8.923 1.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.370 -5.240 3.767 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.515 -7.700 3.757 1.00 0.00 H new ATOM 148 N LYS A 11 -0.477 -4.839 -2.411 1.00 74.43 N ATOM 149 CA LYS A 11 0.258 -5.850 -3.216 1.00 4.20 C ATOM 150 C LYS A 11 -0.174 -7.289 -2.794 1.00 11.04 C ATOM 151 O LYS A 11 0.326 -7.892 -1.846 1.00 35.41 O ATOM 152 CB LYS A 11 1.775 -5.594 -3.017 1.00 41.10 C ATOM 153 CG LYS A 11 2.323 -4.329 -3.726 1.00 44.10 C ATOM 154 CD LYS A 11 3.755 -3.929 -3.313 1.00 33.11 C ATOM 155 CE LYS A 11 3.914 -3.345 -1.893 1.00 70.12 C ATOM 156 NZ LYS A 11 3.208 -2.050 -1.746 1.00 43.51 N ATOM 0 H LYS A 11 -0.029 -4.627 -1.519 1.00 74.43 H new ATOM 0 HA LYS A 11 0.025 -5.763 -4.277 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.977 -5.510 -1.949 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.326 -6.462 -3.379 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.303 -4.495 -4.803 1.00 44.10 H new ATOM 0 HG3 LYS A 11 1.653 -3.494 -3.520 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.394 -4.808 -3.396 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.126 -3.196 -4.029 1.00 33.11 H new ATOM 0 HE2 LYS A 11 3.526 -4.055 -1.163 1.00 70.12 H new ATOM 0 HE3 LYS A 11 4.973 -3.208 -1.673 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.339 -1.691 -0.779 1.00 43.51 H new HETATM 168 N NH2 A 12 -1.130 -7.897 -3.470 1.00 24.35 N TER 171 NH2 A 12