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 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 1.614 -3.796 2.593 1.00 1.42 C HETATM 2 O ACE A 3 0.651 -4.228 1.964 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.723 -4.724 3.051 1.00 11.32 C HETATM 0 H1 ACE A 3 3.668 -4.406 2.611 1.00 11.32 H new HETATM 0 H2 ACE A 3 2.799 -4.691 4.138 1.00 11.32 H new HETATM 0 H3 ACE A 3 2.500 -5.742 2.733 1.00 11.32 H new HETATM 7 N NLE A 4 1.768 -2.515 2.924 1.00 24.32 N HETATM 8 CA NLE A 4 0.756 -1.470 2.605 1.00 22.54 C HETATM 9 C NLE A 4 1.481 -0.153 2.194 1.00 51.12 C HETATM 10 O NLE A 4 2.123 0.519 3.008 1.00 4.44 O HETATM 11 CB NLE A 4 -0.179 -1.304 3.823 1.00 51.41 C HETATM 12 CG NLE A 4 -1.398 -0.383 3.624 1.00 53.53 C HETATM 13 CD NLE A 4 -2.264 -0.253 4.889 1.00 13.25 C HETATM 14 CE NLE A 4 -3.311 0.862 4.765 1.00 21.12 C HETATM 0 HG3 NLE A 4 -1.054 0.606 3.322 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -2.010 -0.770 2.809 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.809 1.815 4.600 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -3.971 0.649 3.924 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.897 0.914 5.683 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -2.767 -1.201 5.082 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -1.622 -0.052 5.747 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -0.539 -2.290 4.116 1.00 51.41 H new HETATM 0 HB2 NLE A 4 0.409 -0.919 4.656 1.00 51.41 H new HETATM 0 HA NLE A 4 0.136 -1.758 1.756 1.00 22.54 H new HETATM 0 H NLE A 4 2.763 -2.300 2.853 1.00 24.32 H new ATOM 26 N ASP A 5 1.373 0.191 0.908 1.00 42.23 N ATOM 27 CA ASP A 5 2.200 1.262 0.276 1.00 14.33 C ATOM 28 C ASP A 5 1.346 2.506 -0.170 1.00 70.04 C ATOM 29 O ASP A 5 0.369 2.301 -0.901 1.00 71.01 O ATOM 30 CB ASP A 5 2.935 0.673 -0.953 1.00 73.01 C ATOM 31 CG ASP A 5 4.030 -0.362 -0.656 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.070 -0.019 -0.094 1.00 41.31 O ATOM 0 H ASP A 5 0.718 -0.253 0.265 1.00 42.23 H new ATOM 0 HA ASP A 5 2.911 1.613 1.024 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.195 0.211 -1.606 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.383 1.495 -1.511 1.00 73.01 H new ATOM 37 N PRO A 6 1.655 3.793 0.188 1.00 64.04 N ATOM 38 CA PRO A 6 0.784 4.961 -0.139 1.00 44.43 C ATOM 39 C PRO A 6 0.664 5.335 -1.663 1.00 31.44 C ATOM 40 O PRO A 6 1.687 5.297 -2.359 1.00 1.02 O ATOM 41 CB PRO A 6 1.383 6.089 0.726 1.00 53.11 C ATOM 42 CG PRO A 6 2.831 5.673 0.986 1.00 4.15 C ATOM 43 CD PRO A 6 2.771 4.150 1.085 1.00 41.55 C ATOM 0 HA PRO A 6 -0.261 4.743 0.081 1.00 44.43 H new ATOM 0 HB2 PRO A 6 1.336 7.048 0.210 1.00 53.11 H new ATOM 0 HB3 PRO A 6 0.833 6.203 1.660 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.489 5.994 0.178 1.00 4.15 H new ATOM 0 HG3 PRO A 6 3.214 6.117 1.905 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.706 3.689 0.766 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.586 3.821 2.107 1.00 41.55 H new ATOM 51 N PRO A 7 -0.533 5.683 -2.234 1.00 22.14 N ATOM 52 CA PRO A 7 -1.784 5.992 -1.466 1.00 10.30 C ATOM 53 C PRO A 7 -2.750 4.822 -1.049 1.00 31.43 C ATOM 54 O PRO A 7 -3.907 5.086 -0.709 1.00 11.54 O ATOM 55 CB PRO A 7 -2.446 7.002 -2.430 1.00 73.35 C ATOM 56 CG PRO A 7 -2.068 6.523 -3.833 1.00 73.14 C ATOM 57 CD PRO A 7 -0.632 6.030 -3.667 1.00 50.35 C ATOM 0 HA PRO A 7 -1.543 6.334 -0.459 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.528 7.021 -2.298 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -2.085 8.014 -2.249 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.728 5.727 -4.177 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.134 7.329 -4.564 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.431 5.166 -4.301 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.088 6.801 -3.941 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.285 3.561 -0.995 1.00 55.11 N HETATM 66 CA 4J2 A 8 -3.035 2.420 -0.394 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.463 2.009 0.997 1.00 10.34 C HETATM 68 CG 4J2 A 8 -2.108 3.091 2.026 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.819 3.147 2.545 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -3.054 4.029 2.420 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.444 4.142 3.435 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -1.366 5.115 3.812 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -1.001 6.154 4.664 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.932 7.125 5.020 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.708 5.059 3.297 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -3.624 6.043 3.670 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -3.235 7.069 4.527 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.076 1.180 -1.344 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.150 0.639 -1.618 1.00 52.33 O ATOM 91 N ARG A 9 -1.897 0.695 -1.775 1.00 0.00 N ATOM 92 CA ARG A 9 -1.740 -0.603 -2.476 1.00 0.00 C ATOM 93 C ARG A 9 -1.383 -1.705 -1.430 1.00 0.00 C ATOM 94 O ARG A 9 -0.444 -1.548 -0.637 1.00 0.00 O ATOM 95 CB ARG A 9 -0.594 -0.524 -3.519 1.00 0.00 C ATOM 96 CG ARG A 9 -0.639 0.609 -4.572 1.00 0.00 C ATOM 97 CD ARG A 9 0.636 0.637 -5.446 1.00 0.00 C ATOM 98 NE ARG A 9 0.912 1.991 -5.997 1.00 0.00 N ATOM 99 CZ ARG A 9 1.481 2.996 -5.324 1.00 0.00 C ATOM 100 NH1 ARG A 9 1.832 2.929 -4.066 1.00 0.00 N ATOM 101 NH2 ARG A 9 1.680 4.106 -5.955 1.00 0.00 N ATOM 0 H ARG A 9 -1.016 1.193 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.674 -0.841 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.346 -0.435 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.564 -1.474 -4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.513 0.477 -5.210 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.754 1.568 -4.068 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.489 0.308 -4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.527 -0.072 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 9 0.646 2.167 -6.966 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.675 2.071 -3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.263 3.735 -3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.405 4.193 -6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.112 4.895 -5.475 1.00 0.00 H new ATOM 114 N TRP A 10 -2.109 -2.830 -1.453 1.00 0.00 N ATOM 115 CA TRP A 10 -1.861 -3.960 -0.528 1.00 0.00 C ATOM 116 C TRP A 10 -1.006 -5.065 -1.224 1.00 0.00 C ATOM 117 O TRP A 10 -1.354 -5.612 -2.275 1.00 0.00 O ATOM 118 CB TRP A 10 -3.230 -4.461 -0.013 1.00 0.00 C ATOM 119 CG TRP A 10 -3.147 -5.628 0.975 1.00 0.00 C ATOM 120 CD1 TRP A 10 -3.296 -6.978 0.617 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.780 -5.627 2.306 1.00 0.00 C ATOM 122 NE1 TRP A 10 -3.030 -7.840 1.701 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.709 -6.976 2.738 1.00 0.00 C ATOM 124 CE3 TRP A 10 -2.448 -4.568 3.188 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -2.306 -7.274 4.061 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -2.061 -4.887 4.491 1.00 0.00 C ATOM 127 CH2 TRP A 10 -1.989 -6.219 4.921 1.00 0.00 C ATOM 0 H TRP A 10 -2.879 -2.989 -2.103 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.271 -3.646 0.333 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.750 -3.631 0.467 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.836 -4.766 -0.866 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.580 -7.315 -0.369 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.065 -8.859 1.719 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.493 -3.540 2.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.244 -8.298 4.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.813 -4.093 5.180 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.683 -6.434 5.934 1.00 0.00 H new ATOM 138 N LYS A 11 0.098 -5.399 -0.559 1.00 74.43 N ATOM 139 CA LYS A 11 1.064 -6.439 -0.991 1.00 4.20 C ATOM 140 C LYS A 11 1.407 -7.430 0.171 1.00 11.04 C ATOM 141 O LYS A 11 2.531 -7.548 0.653 1.00 35.41 O ATOM 142 CB LYS A 11 2.281 -5.709 -1.628 1.00 41.10 C ATOM 143 CG LYS A 11 3.053 -4.672 -0.770 1.00 44.10 C ATOM 144 CD LYS A 11 4.218 -4.002 -1.533 1.00 33.11 C ATOM 145 CE LYS A 11 4.748 -2.713 -0.872 1.00 70.12 C ATOM 146 NZ LYS A 11 3.782 -1.609 -1.058 1.00 43.51 N ATOM 0 H LYS A 11 0.363 -4.950 0.318 1.00 74.43 H new ATOM 0 HA LYS A 11 0.637 -7.093 -1.751 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.993 -6.469 -1.949 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.930 -5.201 -2.526 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.360 -3.903 -0.429 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.445 -5.165 0.120 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.038 -4.715 -1.621 1.00 33.11 H new ATOM 0 HD3 LYS A 11 3.888 -3.769 -2.545 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.916 -2.884 0.191 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.710 -2.442 -1.307 1.00 70.12 H new ATOM 0 HZ3 LYS A 11 4.150 -0.746 -0.609 1.00 43.51 H new HETATM 158 N NH2 A 12 0.466 -8.216 0.662 1.00 24.35 N TER 161 NH2 A 12