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 0.651 -4.339 1.070 1.00 1.42 C HETATM 2 O ACE A 3 0.567 -4.035 -0.119 1.00 25.23 O HETATM 3 CH3 ACE A 3 1.058 -5.740 1.484 1.00 11.32 C HETATM 0 H1 ACE A 3 1.969 -5.693 2.081 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.260 -6.191 2.074 1.00 11.32 H new HETATM 0 H3 ACE A 3 1.238 -6.344 0.595 1.00 11.32 H new HETATM 7 N NLE A 4 0.389 -3.498 2.069 1.00 24.32 N HETATM 8 CA NLE A 4 -0.067 -2.101 1.851 1.00 22.54 C HETATM 9 C NLE A 4 1.104 -1.076 1.717 1.00 51.12 C HETATM 10 O NLE A 4 1.881 -0.843 2.648 1.00 4.44 O HETATM 11 CB NLE A 4 -1.104 -1.716 2.937 1.00 51.41 C HETATM 12 CG NLE A 4 -0.679 -1.726 4.429 1.00 53.53 C HETATM 13 CD NLE A 4 -1.783 -1.256 5.397 1.00 13.25 C HETATM 14 CE NLE A 4 -2.944 -2.248 5.560 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.375 -2.736 4.703 1.00 53.53 H new HETATM 0 HG2 NLE A 4 0.195 -1.086 4.552 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -3.418 -2.415 4.593 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -2.563 -3.194 5.946 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.676 -1.840 6.257 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -1.338 -1.071 6.375 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -2.180 -0.305 5.043 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.464 -0.714 2.706 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.953 -2.392 2.834 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.561 -2.055 0.880 1.00 22.54 H new ATOM 26 N ASP A 5 1.196 -0.449 0.539 1.00 42.23 N ATOM 27 CA ASP A 5 2.269 0.530 0.205 1.00 14.33 C ATOM 28 C ASP A 5 1.705 1.982 0.260 1.00 70.04 C ATOM 29 O ASP A 5 0.752 2.303 -0.458 1.00 71.01 O ATOM 30 CB ASP A 5 2.813 0.197 -1.210 1.00 73.01 C ATOM 31 CG ASP A 5 3.706 -1.046 -1.300 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.918 -0.947 -1.110 1.00 41.31 O ATOM 0 H ASP A 5 0.532 -0.598 -0.221 1.00 42.23 H new ATOM 0 HA ASP A 5 3.081 0.463 0.929 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.966 0.064 -1.883 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.378 1.055 -1.574 1.00 73.01 H new ATOM 37 N TRP A 6 2.293 2.862 1.095 1.00 0.00 N ATOM 38 CA TRP A 6 1.804 4.262 1.300 1.00 0.00 C ATOM 39 C TRP A 6 1.709 5.130 -0.020 1.00 0.00 C ATOM 40 O TRP A 6 2.676 5.113 -0.792 1.00 0.00 O ATOM 41 CB TRP A 6 2.733 4.908 2.371 1.00 0.00 C ATOM 42 CG TRP A 6 2.292 6.289 2.887 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.573 7.528 2.266 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.465 6.595 3.956 1.00 0.00 C ATOM 45 NE1 TRP A 6 1.941 8.602 2.923 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.256 7.999 3.964 1.00 0.00 C ATOM 47 CE3 TRP A 6 0.818 5.770 4.909 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.398 8.584 4.923 1.00 0.00 C ATOM 49 CZ3 TRP A 6 -0.019 6.370 5.851 1.00 0.00 C ATOM 50 CH2 TRP A 6 -0.227 7.756 5.857 1.00 0.00 C ATOM 0 H TRP A 6 3.118 2.634 1.650 1.00 0.00 H new ATOM 0 HA TRP A 6 0.769 4.229 1.640 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.806 4.229 3.220 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.734 5.000 1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.198 7.638 1.392 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.979 9.593 2.687 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.969 4.701 4.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.229 9.651 4.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.515 5.756 6.588 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.882 8.191 6.597 1.00 0.00 H new ATOM 61 N PRO A 7 0.610 5.888 -0.329 1.00 22.14 N ATOM 62 CA PRO A 7 -0.536 6.151 0.603 1.00 10.30 C ATOM 63 C PRO A 7 -1.718 5.120 0.704 1.00 31.43 C ATOM 64 O PRO A 7 -2.723 5.416 1.354 1.00 11.54 O ATOM 65 CB PRO A 7 -0.977 7.540 0.097 1.00 73.35 C ATOM 66 CG PRO A 7 -0.732 7.512 -1.413 1.00 73.14 C ATOM 67 CD PRO A 7 0.575 6.732 -1.543 1.00 50.35 C ATOM 0 HA PRO A 7 -0.214 6.070 1.641 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.027 7.726 0.322 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.403 8.334 0.575 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.548 7.021 -1.944 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.643 8.517 -1.825 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.591 6.128 -2.450 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.435 7.400 -1.590 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.585 3.914 0.130 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.565 2.800 0.283 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.064 1.761 1.338 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.834 2.200 2.792 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.882 2.741 3.532 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.610 1.938 3.408 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.727 3.031 4.884 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.515 2.757 5.522 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -1.342 2.995 6.887 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 -0.129 2.696 7.502 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.430 2.197 4.764 1.00 75.11 C HETATM 86 CE3 4J2 A 8 0.773 1.898 5.405 1.00 3.32 C HETATM 87 CE4 4J2 A 8 0.920 2.150 6.766 1.00 51.13 C HETATM 89 C 4J2 A 8 -2.841 2.073 -1.074 1.00 22.34 C HETATM 91 O 4J2 A 8 -3.992 1.959 -1.499 1.00 52.33 O ATOM 101 N ARG A 9 -1.787 1.517 -1.699 1.00 0.00 N ATOM 102 CA ARG A 9 -1.893 0.545 -2.814 1.00 0.00 C ATOM 103 C ARG A 9 -1.593 -0.884 -2.262 1.00 0.00 C ATOM 104 O ARG A 9 -0.558 -1.129 -1.628 1.00 0.00 O ATOM 105 CB ARG A 9 -0.878 0.917 -3.922 1.00 0.00 C ATOM 106 CG ARG A 9 -1.146 2.244 -4.677 1.00 0.00 C ATOM 107 CD ARG A 9 -0.099 2.576 -5.757 1.00 0.00 C ATOM 108 NE ARG A 9 -0.236 1.676 -6.933 1.00 0.00 N ATOM 109 CZ ARG A 9 0.563 1.670 -7.997 1.00 0.00 C ATOM 110 NH1 ARG A 9 1.588 2.466 -8.157 1.00 0.00 N ATOM 111 NH2 ARG A 9 0.299 0.815 -8.931 1.00 0.00 N ATOM 0 H ARG A 9 -0.823 1.730 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.896 0.566 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.114 0.972 -3.474 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.854 0.107 -4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.130 2.192 -5.144 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.179 3.060 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.215 3.613 -6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.903 2.481 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.007 1.008 -6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.820 3.150 -7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.156 2.403 -9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.495 0.182 -8.833 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.884 0.774 -9.765 1.00 0.00 H new ATOM 124 N TRP A 10 -2.508 -1.829 -2.508 1.00 0.00 N ATOM 125 CA TRP A 10 -2.380 -3.222 -2.015 1.00 0.00 C ATOM 126 C TRP A 10 -1.664 -4.141 -3.056 1.00 0.00 C ATOM 127 O TRP A 10 -2.127 -4.329 -4.185 1.00 0.00 O ATOM 128 CB TRP A 10 -3.802 -3.715 -1.645 1.00 0.00 C ATOM 129 CG TRP A 10 -3.850 -5.111 -1.022 1.00 0.00 C ATOM 130 CD1 TRP A 10 -4.152 -6.282 -1.730 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.518 -5.516 0.252 1.00 0.00 C ATOM 132 NE1 TRP A 10 -4.016 -7.432 -0.925 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.614 -6.928 0.303 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.104 -4.778 1.384 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.287 -7.615 1.496 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.791 -5.474 2.553 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.879 -6.873 2.609 1.00 0.00 C ATOM 0 H TRP A 10 -3.356 -1.660 -3.050 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.745 -3.260 -1.130 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.249 -3.005 -0.949 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.419 -3.711 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.453 -6.301 -2.767 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.176 -8.405 -1.185 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.031 -3.701 1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.351 -8.692 1.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.476 -4.926 3.429 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.628 -7.385 3.526 1.00 0.00 H new ATOM 148 N LYS A 11 -0.568 -4.763 -2.613 1.00 74.43 N ATOM 149 CA LYS A 11 0.174 -5.792 -3.395 1.00 4.20 C ATOM 150 C LYS A 11 -0.324 -7.253 -3.142 1.00 11.04 C ATOM 151 O LYS A 11 -0.572 -8.009 -4.076 1.00 35.41 O ATOM 152 CB LYS A 11 1.685 -5.618 -3.094 1.00 41.10 C ATOM 153 CG LYS A 11 2.337 -4.363 -3.729 1.00 44.10 C ATOM 154 CD LYS A 11 3.743 -4.021 -3.192 1.00 33.11 C ATOM 155 CE LYS A 11 3.804 -3.483 -1.745 1.00 70.12 C ATOM 156 NZ LYS A 11 3.090 -2.193 -1.598 1.00 43.51 N ATOM 0 H LYS A 11 -0.157 -4.576 -1.698 1.00 74.43 H new ATOM 0 HA LYS A 11 -0.017 -5.634 -4.456 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.823 -5.574 -2.014 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.215 -6.503 -3.447 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.401 -4.511 -4.807 1.00 44.10 H new ATOM 0 HG3 LYS A 11 1.682 -3.508 -3.563 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.361 -4.917 -3.251 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.192 -3.280 -3.853 1.00 33.11 H new ATOM 0 HE2 LYS A 11 3.368 -4.217 -1.067 1.00 70.12 H new ATOM 0 HE3 LYS A 11 4.846 -3.356 -1.450 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.157 -1.870 -0.612 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.478 -7.738 -1.920 1.00 24.35 N TER 171 NH2 A 12