USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD NoAdj-H: A 11 LYS HZ3 : 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 0.173 -4.778 1.689 1.00 1.42 C HETATM 2 O ACE A 3 -0.510 -4.932 0.679 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.621 -5.971 2.509 1.00 11.32 C HETATM 0 H1 ACE A 3 1.710 -6.002 2.541 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.231 -5.883 3.523 1.00 11.32 H new HETATM 0 H3 ACE A 3 0.245 -6.887 2.054 1.00 11.32 H new HETATM 7 N NLE A 4 0.565 -3.587 2.144 1.00 24.32 N HETATM 8 CA NLE A 4 0.105 -2.303 1.557 1.00 22.54 C HETATM 9 C NLE A 4 1.213 -1.205 1.551 1.00 51.12 C HETATM 10 O NLE A 4 1.861 -0.935 2.568 1.00 4.44 O HETATM 11 CB NLE A 4 -1.193 -1.831 2.263 1.00 51.41 C HETATM 12 CG NLE A 4 -1.212 -1.700 3.806 1.00 53.53 C HETATM 13 CD NLE A 4 -2.595 -1.279 4.333 1.00 13.25 C HETATM 14 CE NLE A 4 -2.611 -1.145 5.859 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.928 -2.652 4.254 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.467 -0.967 4.117 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.352 -2.102 6.311 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -1.886 -0.391 6.166 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.606 -0.846 6.188 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -2.881 -0.328 3.883 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.339 -2.014 4.026 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.456 -0.858 1.848 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.988 -2.522 1.983 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.123 -2.481 0.506 1.00 22.54 H new HETATM 0 H NLE A 4 1.520 -3.676 2.490 1.00 24.32 H new ATOM 26 N ASP A 5 1.395 -0.545 0.394 1.00 42.23 N ATOM 27 CA ASP A 5 2.406 0.538 0.220 1.00 14.33 C ATOM 28 C ASP A 5 1.741 1.949 0.276 1.00 70.04 C ATOM 29 O ASP A 5 0.765 2.221 -0.435 1.00 71.01 O ATOM 30 CB ASP A 5 3.151 0.352 -1.128 1.00 73.01 C ATOM 31 CG ASP A 5 4.080 -0.863 -1.213 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.122 -0.886 -0.558 1.00 41.31 O ATOM 0 H ASP A 5 0.854 -0.738 -0.449 1.00 42.23 H new ATOM 0 HA ASP A 5 3.120 0.471 1.041 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.410 0.276 -1.924 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.738 1.249 -1.324 1.00 73.01 H new ATOM 37 N TRP A 6 2.299 2.856 1.103 1.00 0.00 N ATOM 38 CA TRP A 6 1.781 4.245 1.287 1.00 0.00 C ATOM 39 C TRP A 6 1.741 5.107 -0.038 1.00 0.00 C ATOM 40 O TRP A 6 2.728 5.065 -0.784 1.00 0.00 O ATOM 41 CB TRP A 6 2.666 4.886 2.398 1.00 0.00 C ATOM 42 CG TRP A 6 2.205 6.257 2.917 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.518 7.507 2.337 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.328 6.542 3.951 1.00 0.00 C ATOM 45 NE1 TRP A 6 1.857 8.568 2.985 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.121 7.945 3.977 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.630 5.698 4.851 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.214 8.511 4.903 1.00 0.00 C ATOM 49 CZ3 TRP A 6 -0.255 6.280 5.759 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.462 7.664 5.785 1.00 0.00 C ATOM 0 H TRP A 6 3.124 2.654 1.668 1.00 0.00 H new ATOM 0 HA TRP A 6 0.732 4.214 1.580 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.712 4.197 3.241 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.681 4.987 2.013 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.185 7.633 1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.909 9.564 2.772 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.780 4.629 4.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.047 9.578 4.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.790 5.651 6.455 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.156 8.084 6.498 1.00 0.00 H new ATOM 61 N PRO A 7 0.668 5.885 -0.384 1.00 22.14 N ATOM 62 CA PRO A 7 -0.490 6.195 0.520 1.00 10.30 C ATOM 63 C PRO A 7 -1.689 5.190 0.641 1.00 31.43 C ATOM 64 O PRO A 7 -2.669 5.507 1.318 1.00 11.54 O ATOM 65 CB PRO A 7 -0.904 7.573 -0.032 1.00 73.35 C ATOM 66 CG PRO A 7 -0.623 7.505 -1.533 1.00 73.14 C ATOM 67 CD PRO A 7 0.679 6.710 -1.612 1.00 50.35 C ATOM 0 HA PRO A 7 -0.181 6.139 1.564 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.957 7.775 0.163 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.334 8.373 0.439 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.431 7.009 -2.071 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.514 8.499 -1.967 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.715 6.091 -2.509 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.547 7.368 -1.643 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.605 3.989 0.048 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.634 2.918 0.195 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.140 1.805 1.174 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.866 2.161 2.640 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.893 2.661 3.437 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.628 1.863 3.207 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.697 2.885 4.796 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.466 2.585 5.383 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.248 2.767 6.750 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.015 2.445 7.310 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.406 2.059 4.567 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.818 1.736 5.155 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.009 1.932 6.519 1.00 51.13 C HETATM 89 C 4J2 A 8 -3.019 2.258 -1.167 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.204 2.148 -1.494 1.00 52.33 O ATOM 101 N ARG A 9 -2.026 1.717 -1.891 1.00 0.00 N ATOM 102 CA ARG A 9 -2.222 0.562 -2.797 1.00 0.00 C ATOM 103 C ARG A 9 -1.963 -0.793 -2.050 1.00 0.00 C ATOM 104 O ARG A 9 -1.184 -0.867 -1.092 1.00 0.00 O ATOM 105 CB ARG A 9 -1.293 0.734 -4.027 1.00 0.00 C ATOM 106 CG ARG A 9 0.243 0.763 -3.771 1.00 0.00 C ATOM 107 CD ARG A 9 1.113 0.153 -4.886 1.00 0.00 C ATOM 108 NE ARG A 9 0.889 -1.317 -4.951 1.00 0.00 N ATOM 109 CZ ARG A 9 1.478 -2.157 -5.796 1.00 0.00 C ATOM 110 NH1 ARG A 9 2.409 -1.815 -6.647 1.00 0.00 N ATOM 111 NH2 ARG A 9 1.087 -3.390 -5.774 1.00 0.00 N ATOM 0 H ARG A 9 -1.067 2.063 -1.869 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.257 0.531 -3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.503 -0.079 -4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.568 1.662 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.549 1.798 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.449 0.232 -2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.866 0.611 -5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.165 0.362 -4.694 1.00 0.00 H new ATOM 0 HE ARG A 9 0.224 -1.715 -4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.728 -0.847 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.816 -2.516 -7.266 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.355 -3.681 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.511 -4.071 -6.405 1.00 0.00 H new ATOM 124 N TRP A 10 -2.597 -1.871 -2.527 1.00 0.00 N ATOM 125 CA TRP A 10 -2.392 -3.237 -1.977 1.00 0.00 C ATOM 126 C TRP A 10 -1.355 -4.051 -2.824 1.00 0.00 C ATOM 127 O TRP A 10 -1.369 -4.038 -4.060 1.00 0.00 O ATOM 128 CB TRP A 10 -3.802 -3.884 -1.898 1.00 0.00 C ATOM 129 CG TRP A 10 -3.842 -5.233 -1.185 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.837 -6.469 -1.839 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.789 -5.517 0.165 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.756 -7.546 -0.930 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.720 -6.925 0.311 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.761 -4.671 1.299 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.598 -7.496 1.600 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -3.640 -5.257 2.561 1.00 0.00 C ATOM 137 CH2 TRP A 10 -3.557 -6.648 2.709 1.00 0.00 C ATOM 0 H TRP A 10 -3.263 -1.833 -3.298 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.948 -3.217 -0.982 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.475 -3.197 -1.385 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.187 -4.011 -2.910 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.889 -6.586 -2.911 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.730 -8.545 -1.136 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.831 -3.599 1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.538 -8.567 1.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.610 -4.627 3.438 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.460 -7.072 3.698 1.00 0.00 H new ATOM 148 N LYS A 11 -0.478 -4.801 -2.138 1.00 74.43 N ATOM 149 CA LYS A 11 0.538 -5.682 -2.784 1.00 4.20 C ATOM 150 C LYS A 11 -0.024 -7.008 -3.393 1.00 11.04 C ATOM 151 O LYS A 11 0.202 -7.314 -4.560 1.00 35.41 O ATOM 152 CB LYS A 11 1.685 -5.947 -1.768 1.00 41.10 C ATOM 153 CG LYS A 11 2.589 -4.748 -1.392 1.00 44.10 C ATOM 154 CD LYS A 11 3.523 -4.280 -2.534 1.00 33.11 C ATOM 155 CE LYS A 11 4.452 -3.113 -2.153 1.00 70.12 C ATOM 156 NZ LYS A 11 3.690 -1.854 -2.019 1.00 43.51 N ATOM 0 H LYS A 11 -0.444 -4.822 -1.119 1.00 74.43 H new ATOM 0 HA LYS A 11 0.917 -5.147 -3.655 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.241 -6.336 -0.851 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.320 -6.735 -2.174 1.00 41.10 H new ATOM 0 HG2 LYS A 11 1.959 -3.913 -1.087 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.196 -5.021 -0.529 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.132 -5.124 -2.858 1.00 33.11 H new ATOM 0 HD3 LYS A 11 2.914 -3.981 -3.387 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.959 -3.338 -1.214 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.225 -2.996 -2.912 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 4.338 -1.082 -1.762 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.734 -7.858 -2.673 1.00 24.35 N TER 171 NH2 A 12