USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 1.363 -3.515 2.690 1.00 1.42 C HETATM 2 O ACE A 3 0.954 -3.749 1.555 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.127 -4.568 3.468 1.00 11.32 C HETATM 0 H1 ACE A 3 3.120 -4.191 3.712 1.00 11.32 H new HETATM 0 H2 ACE A 3 1.591 -4.801 4.388 1.00 11.32 H new HETATM 0 H3 ACE A 3 2.220 -5.471 2.864 1.00 11.32 H new HETATM 7 N NLE A 4 1.174 -2.356 3.315 1.00 24.32 N HETATM 8 CA NLE A 4 0.481 -1.202 2.679 1.00 22.54 C HETATM 9 C NLE A 4 1.502 -0.132 2.173 1.00 51.12 C HETATM 10 O NLE A 4 2.232 0.481 2.960 1.00 4.44 O HETATM 11 CB NLE A 4 -0.481 -0.556 3.705 1.00 51.41 C HETATM 12 CG NLE A 4 -1.789 -1.310 4.034 1.00 53.53 C HETATM 13 CD NLE A 4 -2.814 -0.491 4.846 1.00 13.25 C HETATM 14 CE NLE A 4 -2.350 -0.111 6.261 1.00 21.12 C HETATM 0 HG3 NLE A 4 -2.254 -1.628 3.101 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -1.542 -2.214 4.591 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.145 -1.016 6.832 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -1.443 0.491 6.197 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.132 0.463 6.759 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.048 0.421 4.297 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.739 -1.063 4.922 1.00 13.25 H new HETATM 0 HB3 NLE A 4 0.068 -0.413 4.636 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -0.748 0.435 3.337 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.077 -1.569 1.818 1.00 22.54 H new ATOM 26 N ASP A 5 1.493 0.135 0.862 1.00 42.23 N ATOM 27 CA ASP A 5 2.328 1.199 0.234 1.00 14.33 C ATOM 28 C ASP A 5 1.446 2.418 -0.228 1.00 70.04 C ATOM 29 O ASP A 5 0.469 2.181 -0.951 1.00 71.01 O ATOM 30 CB ASP A 5 3.076 0.613 -0.987 1.00 73.01 C ATOM 31 CG ASP A 5 4.199 -0.382 -0.667 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.212 -0.008 -0.075 1.00 41.31 O ATOM 0 H ASP A 5 0.911 -0.373 0.196 1.00 42.23 H new ATOM 0 HA ASP A 5 3.042 1.555 0.976 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.349 0.117 -1.631 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.499 1.438 -1.560 1.00 73.01 H new ATOM 37 N PRO A 6 1.727 3.712 0.124 1.00 64.04 N ATOM 38 CA PRO A 6 0.939 4.886 -0.359 1.00 44.43 C ATOM 39 C PRO A 6 0.645 5.007 -1.903 1.00 31.44 C ATOM 40 O PRO A 6 1.587 4.810 -2.679 1.00 1.02 O ATOM 41 CB PRO A 6 1.785 6.065 0.156 1.00 53.11 C ATOM 42 CG PRO A 6 2.414 5.554 1.451 1.00 4.15 C ATOM 43 CD PRO A 6 2.697 4.077 1.177 1.00 41.55 C ATOM 0 HA PRO A 6 -0.084 4.821 0.011 1.00 44.43 H new ATOM 0 HB2 PRO A 6 2.547 6.352 -0.568 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.169 6.946 0.336 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.329 6.097 1.690 1.00 4.15 H new ATOM 0 HG3 PRO A 6 1.739 5.679 2.297 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.723 3.923 0.844 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.559 3.472 2.073 1.00 41.55 H new ATOM 51 N PRO A 7 -0.593 5.314 -2.407 1.00 22.14 N ATOM 52 CA PRO A 7 -1.782 5.710 -1.588 1.00 10.30 C ATOM 53 C PRO A 7 -2.741 4.540 -1.150 1.00 31.43 C ATOM 54 O PRO A 7 -3.945 4.552 -1.418 1.00 11.54 O ATOM 55 CB PRO A 7 -2.426 6.728 -2.555 1.00 73.35 C ATOM 56 CG PRO A 7 -2.188 6.152 -3.953 1.00 73.14 C ATOM 57 CD PRO A 7 -0.796 5.530 -3.856 1.00 50.35 C ATOM 0 HA PRO A 7 -1.526 6.094 -0.601 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.491 6.846 -2.353 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -1.971 7.713 -2.451 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.941 5.409 -4.213 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.228 6.928 -4.718 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.740 4.593 -4.410 1.00 50.35 H new ATOM 0 HD3 PRO A 7 -0.035 6.191 -4.270 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.203 3.544 -0.434 1.00 55.11 N HETATM 66 CA 4J2 A 8 -2.964 2.360 0.052 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.281 1.773 1.322 1.00 10.34 C HETATM 68 CG 4J2 A 8 -1.916 2.724 2.467 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.582 3.031 2.713 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -2.909 3.245 3.283 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.216 3.863 3.758 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -1.197 4.413 4.578 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -0.852 5.262 5.625 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.844 5.796 6.444 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.580 4.095 4.343 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -3.555 4.641 5.178 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -3.186 5.487 6.222 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.120 1.222 -1.010 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.208 0.667 -1.182 1.00 52.33 O ATOM 91 N ARG A 9 -2.001 0.826 -1.641 1.00 0.00 N ATOM 92 CA ARG A 9 -1.885 -0.438 -2.408 1.00 0.00 C ATOM 93 C ARG A 9 -1.383 -1.580 -1.469 1.00 0.00 C ATOM 94 O ARG A 9 -0.433 -1.409 -0.694 1.00 0.00 O ATOM 95 CB ARG A 9 -0.885 -0.238 -3.572 1.00 0.00 C ATOM 96 CG ARG A 9 -1.286 0.790 -4.663 1.00 0.00 C ATOM 97 CD ARG A 9 -0.220 0.992 -5.757 1.00 0.00 C ATOM 98 NE ARG A 9 -0.132 -0.194 -6.649 1.00 0.00 N ATOM 99 CZ ARG A 9 0.745 -0.350 -7.638 1.00 0.00 C ATOM 100 NH1 ARG A 9 1.657 0.529 -7.965 1.00 0.00 N ATOM 101 NH2 ARG A 9 0.684 -1.451 -8.317 1.00 0.00 N ATOM 0 H ARG A 9 -1.141 1.375 -1.636 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.860 -0.712 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.072 0.069 -3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.726 -1.202 -4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.215 0.464 -5.131 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.489 1.749 -4.187 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.463 1.876 -6.346 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.750 1.175 -5.294 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.798 -0.950 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.730 1.405 -7.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.296 0.338 -8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.016 -2.155 -8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.336 -1.614 -9.084 1.00 0.00 H new ATOM 114 N TRP A 10 -2.025 -2.751 -1.554 1.00 0.00 N ATOM 115 CA TRP A 10 -1.736 -3.899 -0.660 1.00 0.00 C ATOM 116 C TRP A 10 -0.847 -4.967 -1.371 1.00 0.00 C ATOM 117 O TRP A 10 -1.189 -5.529 -2.415 1.00 0.00 O ATOM 118 CB TRP A 10 -3.093 -4.451 -0.158 1.00 0.00 C ATOM 119 CG TRP A 10 -3.022 -5.722 0.698 1.00 0.00 C ATOM 120 CD1 TRP A 10 -3.331 -7.010 0.226 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.537 -5.897 1.980 1.00 0.00 C ATOM 122 NE1 TRP A 10 -3.062 -8.001 1.192 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.565 -7.284 2.271 1.00 0.00 C ATOM 124 CE3 TRP A 10 -2.012 -4.975 2.917 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -2.067 -7.759 3.507 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -1.534 -5.464 4.134 1.00 0.00 C ATOM 127 CH2 TRP A 10 -1.559 -6.835 4.425 1.00 0.00 C ATOM 0 H TRP A 10 -2.758 -2.938 -2.238 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.147 -3.586 0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.588 -3.672 0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.724 -4.653 -1.024 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.727 -7.215 -0.758 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.200 -9.009 1.116 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.982 -3.918 2.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.079 -8.814 3.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.138 -4.774 4.864 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.179 -7.183 5.374 1.00 0.00 H new ATOM 138 N LYS A 11 0.264 -5.277 -0.704 1.00 74.43 N ATOM 139 CA LYS A 11 1.211 -6.350 -1.087 1.00 4.20 C ATOM 140 C LYS A 11 1.429 -7.348 0.098 1.00 11.04 C ATOM 141 O LYS A 11 2.437 -7.362 0.800 1.00 35.41 O ATOM 142 CB LYS A 11 2.498 -5.683 -1.647 1.00 41.10 C ATOM 143 CG LYS A 11 3.255 -4.663 -0.758 1.00 44.10 C ATOM 144 CD LYS A 11 4.477 -4.031 -1.465 1.00 33.11 C ATOM 145 CE LYS A 11 4.972 -2.720 -0.823 1.00 70.12 C ATOM 146 NZ LYS A 11 4.004 -1.632 -1.080 1.00 43.51 N ATOM 0 H LYS A 11 0.547 -4.782 0.142 1.00 74.43 H new ATOM 0 HA LYS A 11 0.812 -6.977 -1.884 1.00 4.20 H new ATOM 0 HB2 LYS A 11 3.197 -6.479 -1.906 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.231 -5.178 -2.576 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.568 -3.872 -0.457 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.587 -5.161 0.153 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.294 -4.752 -1.467 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.220 -3.838 -2.506 1.00 33.11 H new ATOM 0 HE2 LYS A 11 5.100 -2.857 0.251 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.948 -2.453 -1.229 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 4.346 -0.752 -0.643 1.00 43.51 H new ATOM 0 HZ3 LYS A 11 3.903 -1.493 -2.106 1.00 43.51 H new HETATM 158 N NH2 A 12 0.497 -8.239 0.376 1.00 24.35 N TER 161 NH2 A 12