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 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 0.415 -4.477 1.872 1.00 1.42 C HETATM 2 O ACE A 3 -0.079 -4.550 0.749 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.931 -5.720 2.571 1.00 11.32 C HETATM 0 H1 ACE A 3 1.994 -5.604 2.783 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.389 -5.864 3.506 1.00 11.32 H new HETATM 0 H3 ACE A 3 0.782 -6.587 1.928 1.00 11.32 H new HETATM 7 N NLE A 4 0.534 -3.342 2.559 1.00 24.32 N HETATM 8 CA NLE A 4 0.047 -2.035 2.048 1.00 22.54 C HETATM 9 C NLE A 4 1.240 -1.069 1.742 1.00 51.12 C HETATM 10 O NLE A 4 2.052 -0.754 2.619 1.00 4.44 O HETATM 11 CB NLE A 4 -0.892 -1.371 3.085 1.00 51.41 C HETATM 12 CG NLE A 4 -2.170 -2.111 3.534 1.00 53.53 C HETATM 13 CD NLE A 4 -3.081 -1.286 4.464 1.00 13.25 C HETATM 14 CE NLE A 4 -2.502 -1.050 5.866 1.00 21.12 C HETATM 0 HG3 NLE A 4 -2.738 -2.401 2.650 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -1.884 -3.030 4.045 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.331 -2.009 6.355 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -1.558 -0.511 5.784 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.205 -0.462 6.456 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.278 -0.321 3.998 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -4.040 -1.796 4.560 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -0.301 -1.168 3.978 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.198 -0.407 2.679 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.499 -2.223 1.124 1.00 22.54 H new ATOM 26 N ASP A 5 1.297 -0.549 0.510 1.00 42.23 N ATOM 27 CA ASP A 5 2.285 0.490 0.100 1.00 14.33 C ATOM 28 C ASP A 5 1.664 1.920 0.192 1.00 70.04 C ATOM 29 O ASP A 5 0.660 2.207 -0.467 1.00 71.01 O ATOM 30 CB ASP A 5 2.747 0.198 -1.353 1.00 73.01 C ATOM 31 CG ASP A 5 3.793 -0.915 -1.484 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.959 -0.704 -1.148 1.00 41.31 O ATOM 0 H ASP A 5 0.665 -0.828 -0.240 1.00 42.23 H new ATOM 0 HA ASP A 5 3.140 0.455 0.775 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.875 -0.070 -1.949 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.156 1.114 -1.780 1.00 73.01 H new ATOM 37 N TRP A 6 2.286 2.825 0.975 1.00 0.00 N ATOM 38 CA TRP A 6 1.820 4.235 1.144 1.00 0.00 C ATOM 39 C TRP A 6 1.737 5.061 -0.205 1.00 0.00 C ATOM 40 O TRP A 6 2.690 4.981 -0.989 1.00 0.00 O ATOM 41 CB TRP A 6 2.774 4.891 2.187 1.00 0.00 C ATOM 42 CG TRP A 6 2.374 6.296 2.670 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.685 7.512 2.018 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.563 6.650 3.737 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.085 8.618 2.652 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.390 8.057 3.710 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.899 5.866 4.711 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.552 8.688 4.658 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.081 6.509 5.641 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.091 7.898 5.615 1.00 0.00 C ATOM 0 H TRP A 6 3.126 2.609 1.512 1.00 0.00 H new ATOM 0 HA TRP A 6 0.788 4.236 1.494 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.840 4.234 3.054 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.772 4.947 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.308 7.584 1.139 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.148 9.602 2.392 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.023 4.793 4.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.412 9.759 4.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.428 5.925 6.394 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.732 8.367 6.347 1.00 0.00 H new ATOM 61 N PRO A 7 0.663 5.850 -0.526 1.00 22.14 N ATOM 62 CA PRO A 7 -0.456 6.195 0.412 1.00 10.30 C ATOM 63 C PRO A 7 -1.670 5.214 0.584 1.00 31.43 C ATOM 64 O PRO A 7 -2.631 5.562 1.272 1.00 11.54 O ATOM 65 CB PRO A 7 -0.862 7.574 -0.147 1.00 73.35 C ATOM 66 CG PRO A 7 -0.638 7.475 -1.657 1.00 73.14 C ATOM 67 CD PRO A 7 0.642 6.649 -1.770 1.00 50.35 C ATOM 0 HA PRO A 7 -0.114 6.149 1.446 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.903 7.801 0.083 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.258 8.369 0.290 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.476 6.989 -2.157 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.523 8.459 -2.112 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.629 6.011 -2.654 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.523 7.286 -1.850 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.613 3.995 0.024 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.627 2.925 0.255 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.126 1.910 1.329 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.858 2.386 2.764 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.892 2.939 3.518 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.627 2.121 3.363 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.717 3.223 4.869 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.502 2.933 5.492 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.309 3.164 6.855 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.095 2.846 7.455 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.432 2.362 4.719 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.773 2.042 5.347 1.00 3.32 C HETATM 87 CE4 4J2 A 8 0.939 2.288 6.706 1.00 51.13 C HETATM 89 C 4J2 A 8 -2.986 2.151 -1.056 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.163 2.033 -1.403 1.00 52.33 O ATOM 101 N ARG A 9 -1.979 1.550 -1.718 1.00 0.00 N ATOM 102 CA ARG A 9 -2.170 0.435 -2.675 1.00 0.00 C ATOM 103 C ARG A 9 -1.826 -0.921 -1.978 1.00 0.00 C ATOM 104 O ARG A 9 -0.923 -1.022 -1.139 1.00 0.00 O ATOM 105 CB ARG A 9 -1.243 0.728 -3.881 1.00 0.00 C ATOM 106 CG ARG A 9 -1.296 -0.251 -5.079 1.00 0.00 C ATOM 107 CD ARG A 9 -2.585 -0.215 -5.930 1.00 0.00 C ATOM 108 NE ARG A 9 -3.715 -0.984 -5.339 1.00 0.00 N ATOM 109 CZ ARG A 9 -4.023 -2.253 -5.607 1.00 0.00 C ATOM 110 NH1 ARG A 9 -3.323 -3.038 -6.382 1.00 0.00 N ATOM 111 NH2 ARG A 9 -5.088 -2.732 -5.051 1.00 0.00 N ATOM 0 H ARG A 9 -1.003 1.824 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.202 0.354 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.479 1.726 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.216 0.758 -3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.448 -0.041 -5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.163 -1.264 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.893 0.822 -6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.366 -0.612 -6.921 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.307 -0.495 -4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.476 -2.689 -6.830 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.624 -4.000 -6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.652 -2.144 -4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.364 -3.698 -5.226 1.00 0.00 H new ATOM 124 N TRP A 10 -2.542 -1.978 -2.368 1.00 0.00 N ATOM 125 CA TRP A 10 -2.314 -3.347 -1.838 1.00 0.00 C ATOM 126 C TRP A 10 -1.309 -4.164 -2.719 1.00 0.00 C ATOM 127 O TRP A 10 -1.363 -4.153 -3.954 1.00 0.00 O ATOM 128 CB TRP A 10 -3.713 -4.008 -1.714 1.00 0.00 C ATOM 129 CG TRP A 10 -3.716 -5.413 -1.113 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.801 -6.592 -1.865 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.486 -5.810 0.187 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.626 -7.740 -1.064 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.422 -7.224 0.208 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.253 -5.059 1.362 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.115 -7.900 1.413 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.963 -5.744 2.543 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.893 -7.144 2.569 1.00 0.00 C ATOM 0 H TRP A 10 -3.294 -1.922 -3.055 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.833 -3.317 -0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.348 -3.367 -1.102 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.166 -4.053 -2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.979 -6.619 -2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.645 -8.718 -1.352 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.298 -3.980 1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.053 -8.978 1.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.790 -5.186 3.452 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.664 -7.647 3.497 1.00 0.00 H new ATOM 148 N LYS A 11 -0.442 -4.946 -2.057 1.00 74.43 N ATOM 149 CA LYS A 11 0.473 -5.910 -2.727 1.00 4.20 C ATOM 150 C LYS A 11 -0.267 -7.207 -3.197 1.00 11.04 C ATOM 151 O LYS A 11 -0.332 -8.235 -2.525 1.00 35.41 O ATOM 152 CB LYS A 11 1.646 -6.225 -1.754 1.00 41.10 C ATOM 153 CG LYS A 11 2.585 -5.061 -1.352 1.00 44.10 C ATOM 154 CD LYS A 11 3.457 -4.503 -2.501 1.00 33.11 C ATOM 155 CE LYS A 11 4.261 -3.245 -2.123 1.00 70.12 C ATOM 156 NZ LYS A 11 3.367 -2.077 -1.976 1.00 43.51 N ATOM 0 H LYS A 11 -0.348 -4.935 -1.041 1.00 74.43 H new ATOM 0 HA LYS A 11 0.865 -5.459 -3.639 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.221 -6.642 -0.841 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.256 -7.006 -2.207 1.00 41.10 H new ATOM 0 HG2 LYS A 11 1.981 -4.249 -0.946 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.240 -5.402 -0.550 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.149 -5.279 -2.828 1.00 33.11 H new ATOM 0 HD3 LYS A 11 2.815 -4.270 -3.350 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.798 -3.418 -1.190 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.009 -3.042 -2.889 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 3.929 -1.240 -1.721 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.861 -7.214 -4.374 1.00 24.35 N TER 171 NH2 A 12