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 0.411 -4.349 1.353 1.00 1.42 C HETATM 2 O ACE A 3 0.401 -4.026 0.166 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.776 -5.761 1.770 1.00 11.32 C HETATM 0 H1 ACE A 3 1.650 -5.734 2.420 1.00 11.32 H new HETATM 0 H2 ACE A 3 -0.061 -6.210 2.305 1.00 11.32 H new HETATM 0 H3 ACE A 3 1.001 -6.355 0.884 1.00 11.32 H new HETATM 7 N NLE A 4 0.117 -3.511 2.346 1.00 24.32 N HETATM 8 CA NLE A 4 -0.287 -2.099 2.116 1.00 22.54 C HETATM 9 C NLE A 4 0.927 -1.128 1.976 1.00 51.12 C HETATM 10 O NLE A 4 1.719 -0.927 2.902 1.00 4.44 O HETATM 11 CB NLE A 4 -1.316 -1.661 3.185 1.00 51.41 C HETATM 12 CG NLE A 4 -0.895 -1.673 4.678 1.00 53.53 C HETATM 13 CD NLE A 4 -2.082 -1.606 5.658 1.00 13.25 C HETATM 14 CE NLE A 4 -2.798 -0.249 5.694 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.322 -2.578 4.877 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.232 -0.828 4.866 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.093 0.526 5.995 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -3.190 -0.018 4.704 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.620 -0.290 6.409 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -2.804 -2.377 5.389 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -1.724 -1.841 6.660 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.635 -0.648 2.940 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -2.191 -2.304 3.084 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.780 -2.042 1.146 1.00 22.54 H new ATOM 26 N ASP A 5 1.043 -0.525 0.788 1.00 42.23 N ATOM 27 CA ASP A 5 2.189 0.345 0.406 1.00 14.33 C ATOM 28 C ASP A 5 1.718 1.826 0.249 1.00 70.04 C ATOM 29 O ASP A 5 0.756 2.113 -0.472 1.00 71.01 O ATOM 30 CB ASP A 5 2.805 -0.221 -0.903 1.00 73.01 C ATOM 31 CG ASP A 5 3.748 -1.418 -0.709 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.957 -1.222 -0.580 1.00 41.31 O ATOM 0 H ASP A 5 0.345 -0.620 0.050 1.00 42.23 H new ATOM 0 HA ASP A 5 2.953 0.346 1.183 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.995 -0.519 -1.569 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.353 0.577 -1.404 1.00 73.01 H new ATOM 37 N TRP A 6 2.399 2.764 0.936 1.00 0.00 N ATOM 38 CA TRP A 6 1.976 4.194 1.031 1.00 0.00 C ATOM 39 C TRP A 6 1.886 4.949 -0.356 1.00 0.00 C ATOM 40 O TRP A 6 2.838 4.837 -1.139 1.00 0.00 O ATOM 41 CB TRP A 6 2.962 4.881 2.022 1.00 0.00 C ATOM 42 CG TRP A 6 2.611 6.326 2.421 1.00 0.00 C ATOM 43 CD1 TRP A 6 2.947 7.486 1.687 1.00 0.00 C ATOM 44 CD2 TRP A 6 1.828 6.772 3.473 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.392 8.648 2.256 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.699 8.181 3.358 1.00 0.00 C ATOM 47 CE3 TRP A 6 1.156 6.073 4.506 1.00 0.00 C ATOM 48 CZ2 TRP A 6 0.897 8.897 4.275 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.374 6.803 5.404 1.00 0.00 C ATOM 50 CH2 TRP A 6 0.246 8.192 5.291 1.00 0.00 C ATOM 0 H TRP A 6 3.260 2.562 1.444 1.00 0.00 H new ATOM 0 HA TRP A 6 0.949 4.240 1.395 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.017 4.277 2.928 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.957 4.878 1.576 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.557 7.482 0.796 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.480 9.611 1.931 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.246 5.001 4.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.789 9.968 4.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.141 6.286 6.200 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.366 8.728 6.001 1.00 0.00 H new ATOM 61 N PRO A 7 0.805 5.717 -0.707 1.00 22.14 N ATOM 62 CA PRO A 7 -0.285 6.135 0.238 1.00 10.30 C ATOM 63 C PRO A 7 -1.522 5.197 0.483 1.00 31.43 C ATOM 64 O PRO A 7 -2.486 5.628 1.118 1.00 11.54 O ATOM 65 CB PRO A 7 -0.660 7.500 -0.373 1.00 73.35 C ATOM 66 CG PRO A 7 -0.480 7.326 -1.882 1.00 73.14 C ATOM 67 CD PRO A 7 0.774 6.460 -1.986 1.00 50.35 C ATOM 0 HA PRO A 7 0.075 6.123 1.267 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.686 7.773 -0.128 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.019 8.293 0.011 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.343 6.841 -2.337 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.351 8.284 -2.385 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.722 5.784 -2.839 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.669 7.068 -2.116 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.483 3.928 0.048 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.541 2.913 0.339 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.045 1.893 1.415 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.688 2.401 2.818 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.637 3.079 3.579 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.441 2.102 3.369 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.355 3.482 4.880 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.116 3.184 5.451 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -0.816 3.538 6.767 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 0.421 3.213 7.315 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.136 2.474 4.675 1.00 75.11 C HETATM 86 CE3 4J2 A 8 1.095 2.153 5.250 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.369 2.525 6.562 1.00 51.13 C HETATM 89 C 4J2 A 8 -2.996 2.132 -0.936 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.192 2.034 -1.217 1.00 52.33 O ATOM 101 N ARG A 9 -2.041 1.501 -1.640 1.00 0.00 N ATOM 102 CA ARG A 9 -2.296 0.379 -2.571 1.00 0.00 C ATOM 103 C ARG A 9 -1.972 -0.983 -1.882 1.00 0.00 C ATOM 104 O ARG A 9 -1.003 -1.109 -1.123 1.00 0.00 O ATOM 105 CB ARG A 9 -1.454 0.600 -3.856 1.00 0.00 C ATOM 106 CG ARG A 9 0.091 0.571 -3.712 1.00 0.00 C ATOM 107 CD ARG A 9 0.856 1.072 -4.950 1.00 0.00 C ATOM 108 NE ARG A 9 2.313 1.169 -4.659 1.00 0.00 N ATOM 109 CZ ARG A 9 2.907 2.159 -3.988 1.00 0.00 C ATOM 110 NH1 ARG A 9 2.273 3.189 -3.495 1.00 0.00 N ATOM 111 NH2 ARG A 9 4.184 2.081 -3.804 1.00 0.00 N ATOM 0 H ARG A 9 -1.055 1.756 -1.580 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.350 0.347 -2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.739 -0.163 -4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.735 1.564 -4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.375 1.180 -2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.404 -0.450 -3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.691 0.393 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.474 2.047 -5.251 1.00 0.00 H new ATOM 0 HE ARG A 9 2.908 0.415 -5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.263 3.271 -3.613 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.788 3.912 -2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.704 1.282 -4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.672 2.819 -3.296 1.00 0.00 H new ATOM 124 N TRP A 10 -2.762 -2.015 -2.195 1.00 0.00 N ATOM 125 CA TRP A 10 -2.469 -3.402 -1.752 1.00 0.00 C ATOM 126 C TRP A 10 -1.660 -4.154 -2.854 1.00 0.00 C ATOM 127 O TRP A 10 -2.142 -4.365 -3.971 1.00 0.00 O ATOM 128 CB TRP A 10 -3.810 -4.082 -1.399 1.00 0.00 C ATOM 129 CG TRP A 10 -3.650 -5.454 -0.749 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.703 -6.669 -1.443 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.374 -5.775 0.561 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.459 -7.768 -0.593 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.263 -7.184 0.652 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.196 -4.961 1.704 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -2.980 -7.792 1.898 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.924 -5.580 2.925 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.819 -6.975 3.022 1.00 0.00 C ATOM 0 H TRP A 10 -3.611 -1.927 -2.753 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.841 -3.415 -0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.370 -3.434 -0.725 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.404 -4.187 -2.307 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.906 -6.754 -2.500 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.433 -8.758 -0.836 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.269 -3.886 1.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.890 -8.865 1.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.792 -4.975 3.810 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.610 -7.426 3.981 1.00 0.00 H new ATOM 148 N LYS A 11 -0.434 -4.565 -2.511 1.00 74.43 N ATOM 149 CA LYS A 11 0.497 -5.226 -3.473 1.00 4.20 C ATOM 150 C LYS A 11 0.318 -6.767 -3.698 1.00 11.04 C ATOM 151 O LYS A 11 0.616 -7.286 -4.770 1.00 35.41 O ATOM 152 CB LYS A 11 1.941 -4.773 -3.131 1.00 41.10 C ATOM 153 CG LYS A 11 2.664 -5.503 -1.975 1.00 44.10 C ATOM 154 CD LYS A 11 4.005 -4.851 -1.561 1.00 33.11 C ATOM 155 CE LYS A 11 3.946 -3.865 -0.376 1.00 70.12 C ATOM 156 NZ LYS A 11 3.186 -2.629 -0.674 1.00 43.51 N ATOM 0 H LYS A 11 -0.049 -4.457 -1.573 1.00 74.43 H new ATOM 0 HA LYS A 11 0.230 -4.882 -4.472 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.549 -4.881 -4.029 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.912 -3.710 -2.892 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.004 -5.533 -1.108 1.00 44.10 H new ATOM 0 HG3 LYS A 11 2.850 -6.536 -2.271 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.709 -5.645 -1.311 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.411 -4.325 -2.425 1.00 33.11 H new ATOM 0 HE2 LYS A 11 3.491 -4.364 0.480 1.00 70.12 H new ATOM 0 HE3 LYS A 11 4.962 -3.597 -0.086 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.185 -2.012 0.163 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.141 -7.568 -2.752 1.00 24.35 N TER 171 NH2 A 12