USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 77 hydrogens (25 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 8 DPN H2 : A 8 DPN N : A 7 PRO 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 2.820 -4.262 0.164 1.00 1.42 C HETATM 2 O ACE A 3 1.994 -4.000 -0.710 1.00 25.23 O HETATM 3 CH3 ACE A 3 3.734 -5.465 0.027 1.00 11.32 C HETATM 0 H1 ACE A 3 4.773 -5.135 0.028 1.00 11.32 H new HETATM 0 H2 ACE A 3 3.569 -6.145 0.863 1.00 11.32 H new HETATM 0 H3 ACE A 3 3.518 -5.981 -0.908 1.00 11.32 H new HETATM 7 N NLE A 4 2.998 -3.549 1.276 1.00 24.32 N HETATM 8 CA NLE A 4 2.220 -2.325 1.609 1.00 22.54 C HETATM 9 C NLE A 4 3.048 -1.045 1.278 1.00 51.12 C HETATM 10 O NLE A 4 4.191 -0.890 1.724 1.00 4.44 O HETATM 11 CB NLE A 4 1.882 -2.334 3.122 1.00 51.41 C HETATM 12 CG NLE A 4 0.901 -3.427 3.602 1.00 53.53 C HETATM 13 CD NLE A 4 0.747 -3.454 5.133 1.00 13.25 C HETATM 14 CE NLE A 4 -0.297 -4.484 5.584 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.075 -3.260 3.145 1.00 53.53 H new HETATM 0 HG2 NLE A 4 1.251 -4.400 3.259 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -1.265 -4.236 5.148 1.00 21.12 H new HETATM 0 HE2 NLE A 4 0.006 -5.478 5.254 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -0.375 -4.471 6.671 1.00 21.12 H new HETATM 0 HD3 NLE A 4 1.708 -3.687 5.591 1.00 13.25 H new HETATM 0 HD2 NLE A 4 0.457 -2.464 5.486 1.00 13.25 H new HETATM 0 HB3 NLE A 4 2.813 -2.442 3.679 1.00 51.41 H new HETATM 0 HB2 NLE A 4 1.465 -1.362 3.384 1.00 51.41 H new HETATM 0 HA NLE A 4 1.305 -2.316 1.017 1.00 22.54 H new ATOM 26 N ASP A 5 2.460 -0.121 0.507 1.00 42.23 N ATOM 27 CA ASP A 5 3.170 1.076 -0.017 1.00 14.33 C ATOM 28 C ASP A 5 2.296 2.391 -0.051 1.00 70.04 C ATOM 29 O ASP A 5 1.069 2.297 -0.193 1.00 71.01 O ATOM 30 CB ASP A 5 3.838 0.695 -1.367 1.00 73.01 C ATOM 31 CG ASP A 5 3.004 0.237 -2.577 1.00 3.02 C ATOM 32 OD1 ASP A 5 1.823 -0.095 -2.480 1.00 41.31 O ATOM 0 H ASP A 5 1.481 -0.173 0.224 1.00 42.23 H new ATOM 0 HA ASP A 5 3.954 1.360 0.685 1.00 14.33 H new ATOM 0 HB2 ASP A 5 4.415 1.561 -1.690 1.00 73.01 H new ATOM 0 HB3 ASP A 5 4.551 -0.102 -1.154 1.00 73.01 H new ATOM 37 N PRO A 6 2.866 3.635 0.089 1.00 64.04 N ATOM 38 CA PRO A 6 2.065 4.885 0.231 1.00 44.43 C ATOM 39 C PRO A 6 1.243 5.354 -1.030 1.00 31.44 C ATOM 40 O PRO A 6 1.642 5.033 -2.155 1.00 1.02 O ATOM 41 CB PRO A 6 3.126 5.912 0.682 1.00 53.11 C ATOM 42 CG PRO A 6 4.451 5.386 0.135 1.00 4.15 C ATOM 43 CD PRO A 6 4.317 3.872 0.261 1.00 41.55 C ATOM 0 HA PRO A 6 1.245 4.740 0.934 1.00 44.43 H new ATOM 0 HB2 PRO A 6 2.905 6.905 0.290 1.00 53.11 H new ATOM 0 HB3 PRO A 6 3.155 5.997 1.768 1.00 53.11 H new ATOM 0 HG2 PRO A 6 4.606 5.690 -0.900 1.00 4.15 H new ATOM 0 HG3 PRO A 6 5.299 5.762 0.708 1.00 4.15 H new ATOM 0 HD2 PRO A 6 4.901 3.353 -0.499 1.00 41.55 H new ATOM 0 HD3 PRO A 6 4.669 3.518 1.230 1.00 41.55 H new ATOM 51 N PRO A 7 0.099 6.099 -0.906 1.00 22.14 N ATOM 52 CA PRO A 7 -0.430 6.650 0.388 1.00 10.30 C ATOM 53 C PRO A 7 -1.116 5.691 1.423 1.00 31.43 C ATOM 54 O PRO A 7 -1.354 6.098 2.562 1.00 11.54 O ATOM 55 CB PRO A 7 -1.388 7.745 -0.126 1.00 73.35 C ATOM 56 CG PRO A 7 -1.884 7.246 -1.485 1.00 73.14 C ATOM 57 CD PRO A 7 -0.660 6.557 -2.088 1.00 50.35 C ATOM 0 HA PRO A 7 0.402 6.966 1.018 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.218 7.896 0.564 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.875 8.702 -0.222 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.720 6.555 -1.377 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.230 8.068 -2.111 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.945 5.723 -2.729 1.00 50.35 H new ATOM 0 HD3 PRO A 7 -0.074 7.243 -2.699 1.00 50.35 H new HETATM 65 N DPN A 8 -1.372 4.425 1.061 1.00 0.00 N HETATM 66 CA DPN A 8 -1.853 3.367 1.992 1.00 0.00 C HETATM 67 C DPN A 8 -2.619 2.279 1.178 1.00 0.00 C HETATM 68 O DPN A 8 -3.836 2.137 1.313 1.00 0.00 O HETATM 69 CB DPN A 8 -0.658 2.811 2.833 1.00 0.00 C HETATM 70 CG DPN A 8 -1.047 1.831 3.952 1.00 0.00 C HETATM 71 CD1 DPN A 8 -1.080 0.453 3.701 1.00 0.00 C HETATM 72 CD2 DPN A 8 -1.401 2.307 5.218 1.00 0.00 C HETATM 73 CE1 DPN A 8 -1.485 -0.432 4.696 1.00 0.00 C HETATM 74 CE2 DPN A 8 -1.792 1.417 6.217 1.00 0.00 C HETATM 75 CZ DPN A 8 -1.836 0.049 5.955 1.00 0.00 C HETATM 0 HZ DPN A 8 -2.145 -0.645 6.736 1.00 0.00 H new HETATM 0 HE2 DPN A 8 -2.064 1.791 7.204 1.00 0.00 H new HETATM 0 HE1 DPN A 8 -1.527 -1.501 4.490 1.00 0.00 H new HETATM 0 HD2 DPN A 8 -1.371 3.377 5.424 1.00 0.00 H new HETATM 0 HD1 DPN A 8 -0.787 0.072 2.722 1.00 0.00 H new HETATM 0 HB3 DPN A 8 0.038 2.311 2.160 1.00 0.00 H new HETATM 0 HB2 DPN A 8 -0.124 3.651 3.277 1.00 0.00 H new HETATM 0 HA DPN A 8 -2.560 3.774 2.715 1.00 0.00 H new HETATM 0 H DPN A 8 -1.567 4.353 0.062 1.00 0.00 H new ATOM 85 N ARG A 9 -1.891 1.515 0.346 1.00 61.01 N ATOM 86 CA ARG A 9 -2.446 0.429 -0.487 1.00 53.23 C ATOM 87 C ARG A 9 -1.574 -0.868 -0.409 1.00 34.42 C ATOM 88 O ARG A 9 -0.367 -0.829 -0.145 1.00 75.42 O ATOM 89 CB ARG A 9 -2.591 0.976 -1.936 1.00 42.11 C ATOM 90 CG ARG A 9 -1.285 1.316 -2.716 1.00 51.03 C ATOM 91 CD ARG A 9 -1.390 1.226 -4.250 1.00 32.53 C ATOM 92 NE ARG A 9 -1.548 -0.197 -4.667 1.00 61.34 N ATOM 93 CZ ARG A 9 -1.782 -0.624 -5.904 1.00 21.04 C ATOM 94 NH1 ARG A 9 -1.795 0.159 -6.953 1.00 62.52 N ATOM 95 NH2 ARG A 9 -2.011 -1.893 -6.070 1.00 5.43 N ATOM 0 H ARG A 9 -0.885 1.635 0.230 1.00 61.01 H new ATOM 0 HA ARG A 9 -3.426 0.128 -0.116 1.00 53.23 H new ATOM 0 HB2 ARG A 9 -3.147 0.241 -2.518 1.00 42.11 H new ATOM 0 HB3 ARG A 9 -3.201 1.878 -1.894 1.00 42.11 H new ATOM 0 HG2 ARG A 9 -0.975 2.326 -2.449 1.00 51.03 H new ATOM 0 HG3 ARG A 9 -0.497 0.641 -2.382 1.00 51.03 H new ATOM 0 HD2 ARG A 9 -2.239 1.813 -4.600 1.00 32.53 H new ATOM 0 HD3 ARG A 9 -0.498 1.651 -4.710 1.00 32.53 H new ATOM 0 HE ARG A 9 -1.470 -0.906 -3.938 1.00 61.34 H new ATOM 0 HH11 ARG A 9 -1.619 1.158 -6.846 1.00 62.52 H new ATOM 0 HH12 ARG A 9 -1.981 -0.230 -7.877 1.00 62.52 H new ATOM 0 HH21 ARG A 9 -2.007 -2.521 -5.267 1.00 5.43 H new ATOM 0 HH22 ARG A 9 -2.195 -2.260 -7.004 1.00 5.43 H new ATOM 109 N TRP A 10 -2.180 -2.020 -0.737 1.00 0.00 N ATOM 110 CA TRP A 10 -1.422 -3.252 -1.063 1.00 0.00 C ATOM 111 C TRP A 10 -1.080 -3.302 -2.589 1.00 0.00 C ATOM 112 O TRP A 10 -1.895 -2.993 -3.467 1.00 0.00 O ATOM 113 CB TRP A 10 -2.275 -4.459 -0.594 1.00 0.00 C ATOM 114 CG TRP A 10 -1.640 -5.837 -0.812 1.00 0.00 C ATOM 115 CD1 TRP A 10 -1.841 -6.632 -1.953 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.714 -6.512 -0.044 1.00 0.00 C ATOM 117 NE1 TRP A 10 -1.056 -7.801 -1.925 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.361 -7.702 -0.729 1.00 0.00 C ATOM 119 CE3 TRP A 10 -0.111 -6.187 1.193 1.00 0.00 C ATOM 120 CZ2 TRP A 10 0.605 -8.576 -0.179 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.833 -7.069 1.725 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.188 -8.245 1.048 1.00 0.00 C ATOM 0 H TRP A 10 -3.193 -2.130 -0.785 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.462 -3.275 -0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.489 -4.340 0.468 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.231 -4.432 -1.117 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.517 -6.377 -2.756 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.010 -8.545 -2.621 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.374 -5.278 1.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.887 -9.481 -0.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.297 -6.841 2.673 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.924 -8.906 1.482 1.00 0.00 H new ATOM 133 N LYS A 11 0.136 -3.765 -2.881 1.00 74.43 N ATOM 134 CA LYS A 11 0.541 -4.248 -4.226 1.00 4.20 C ATOM 135 C LYS A 11 1.117 -5.702 -4.240 1.00 11.04 C ATOM 136 O LYS A 11 0.757 -6.512 -5.088 1.00 35.41 O ATOM 137 CB LYS A 11 1.409 -3.173 -4.920 1.00 41.10 C ATOM 138 CG LYS A 11 2.842 -2.918 -4.402 1.00 44.10 C ATOM 139 CD LYS A 11 3.592 -1.834 -5.213 1.00 33.11 C ATOM 140 CE LYS A 11 3.141 -0.374 -4.975 1.00 70.12 C ATOM 141 NZ LYS A 11 3.698 0.174 -3.718 1.00 43.51 N ATOM 0 H LYS A 11 0.885 -3.821 -2.191 1.00 74.43 H new ATOM 0 HA LYS A 11 -0.354 -4.372 -4.836 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.483 -3.440 -5.974 1.00 41.10 H new ATOM 0 HB3 LYS A 11 0.867 -2.229 -4.868 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.796 -2.615 -3.356 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.408 -3.849 -4.440 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.655 -1.907 -4.983 1.00 33.11 H new ATOM 0 HD3 LYS A 11 3.480 -2.059 -6.273 1.00 33.11 H new ATOM 0 HE2 LYS A 11 3.458 0.246 -5.814 1.00 70.12 H new ATOM 0 HE3 LYS A 11 2.052 -0.331 -4.940 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 3.374 1.154 -3.593 1.00 43.51 H new HETATM 153 N NH2 A 12 1.995 -6.121 -3.346 1.00 24.35 N TER 156 NH2 A 12