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 2.189 -2.941 3.895 1.00 1.42 C HETATM 2 O ACE A 3 2.975 -3.014 2.955 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.519 -3.572 5.234 1.00 11.32 C HETATM 0 H1 ACE A 3 2.533 -2.802 6.005 1.00 11.32 H new HETATM 0 H2 ACE A 3 1.764 -4.319 5.480 1.00 11.32 H new HETATM 0 H3 ACE A 3 3.497 -4.049 5.180 1.00 11.32 H new HETATM 7 N NLE A 4 1.009 -2.326 3.834 1.00 24.32 N HETATM 8 CA NLE A 4 0.479 -1.688 2.599 1.00 22.54 C HETATM 9 C NLE A 4 1.251 -0.415 2.106 1.00 51.12 C HETATM 10 O NLE A 4 1.757 0.389 2.896 1.00 4.44 O HETATM 11 CB NLE A 4 -1.046 -1.465 2.798 1.00 51.41 C HETATM 12 CG NLE A 4 -1.499 -0.446 3.871 1.00 53.53 C HETATM 13 CD NLE A 4 -3.025 -0.406 4.058 1.00 13.25 C HETATM 14 CE NLE A 4 -3.439 0.712 5.024 1.00 21.12 C HETATM 0 HG3 NLE A 4 -1.029 -0.696 4.822 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -1.147 0.547 3.592 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -2.975 0.543 5.996 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -3.113 1.674 4.628 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -4.523 0.714 5.135 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.508 -0.253 3.093 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.372 -1.366 4.439 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.465 -1.151 1.842 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.495 -2.428 3.042 1.00 51.41 H new HETATM 0 HA NLE A 4 0.651 -2.369 1.766 1.00 22.54 H new ATOM 26 N ASP A 5 1.340 -0.254 0.777 1.00 42.23 N ATOM 27 CA ASP A 5 2.190 0.784 0.132 1.00 14.33 C ATOM 28 C ASP A 5 1.379 2.067 -0.289 1.00 70.04 C ATOM 29 O ASP A 5 0.334 1.914 -0.938 1.00 71.01 O ATOM 30 CB ASP A 5 2.878 0.146 -1.103 1.00 73.01 C ATOM 31 CG ASP A 5 4.095 -0.734 -0.792 1.00 3.02 C ATOM 32 OD1 ASP A 5 5.142 -0.205 -0.416 1.00 41.31 O ATOM 0 H ASP A 5 0.829 -0.834 0.111 1.00 42.23 H new ATOM 0 HA ASP A 5 2.930 1.123 0.858 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.143 -0.455 -1.638 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.190 0.944 -1.777 1.00 73.01 H new ATOM 37 N PRO A 6 1.799 3.335 0.026 1.00 64.04 N ATOM 38 CA PRO A 6 1.006 4.557 -0.294 1.00 44.43 C ATOM 39 C PRO A 6 0.854 4.901 -1.822 1.00 31.44 C ATOM 40 O PRO A 6 1.815 4.692 -2.571 1.00 1.02 O ATOM 41 CB PRO A 6 1.721 5.653 0.520 1.00 53.11 C ATOM 42 CG PRO A 6 3.149 5.141 0.716 1.00 4.15 C ATOM 43 CD PRO A 6 2.984 3.629 0.854 1.00 41.55 C ATOM 0 HA PRO A 6 -0.043 4.428 -0.028 1.00 44.43 H new ATOM 0 HB2 PRO A 6 1.714 6.605 -0.010 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.227 5.818 1.478 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.785 5.397 -0.131 1.00 4.15 H new ATOM 0 HG3 PRO A 6 3.610 5.575 1.603 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.865 3.095 0.498 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.831 3.335 1.892 1.00 41.55 H new ATOM 51 N PRO A 7 -0.310 5.408 -2.339 1.00 22.14 N ATOM 52 CA PRO A 7 -1.474 5.878 -1.519 1.00 10.30 C ATOM 53 C PRO A 7 -2.543 4.838 -1.011 1.00 31.43 C ATOM 54 O PRO A 7 -3.633 5.245 -0.604 1.00 11.54 O ATOM 55 CB PRO A 7 -2.072 6.928 -2.482 1.00 73.35 C ATOM 56 CG PRO A 7 -1.815 6.378 -3.887 1.00 73.14 C ATOM 57 CD PRO A 7 -0.429 5.748 -3.773 1.00 50.35 C ATOM 0 HA PRO A 7 -1.140 6.218 -0.539 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.138 7.065 -2.302 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -1.598 7.900 -2.347 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.568 5.644 -4.175 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.837 7.168 -4.638 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.340 4.863 -4.402 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.352 6.441 -4.085 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.228 3.532 -0.969 1.00 55.11 N HETATM 66 CA 4J2 A 8 -3.094 2.485 -0.357 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.487 1.939 0.970 1.00 10.34 C HETATM 68 CG 4J2 A 8 -1.991 2.929 2.031 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.663 2.892 2.439 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -2.855 3.870 2.573 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.167 3.800 3.361 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -1.007 4.776 3.890 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -0.526 5.721 4.791 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.381 6.691 5.309 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.391 4.812 3.493 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -3.227 5.793 4.027 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -2.721 6.725 4.931 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.374 1.293 -1.327 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.520 0.864 -1.468 1.00 52.33 O ATOM 91 N ARG A 9 -2.307 0.705 -1.904 1.00 0.00 N ATOM 92 CA ARG A 9 -2.334 -0.675 -2.453 1.00 0.00 C ATOM 93 C ARG A 9 -1.800 -1.683 -1.393 1.00 0.00 C ATOM 94 O ARG A 9 -0.854 -1.412 -0.642 1.00 0.00 O ATOM 95 CB ARG A 9 -1.474 -0.730 -3.746 1.00 0.00 C ATOM 96 CG ARG A 9 -2.213 -0.283 -5.036 1.00 0.00 C ATOM 97 CD ARG A 9 -2.882 -1.418 -5.846 1.00 0.00 C ATOM 98 NE ARG A 9 -4.010 -2.074 -5.128 1.00 0.00 N ATOM 99 CZ ARG A 9 -4.005 -3.301 -4.606 1.00 0.00 C ATOM 100 NH1 ARG A 9 -2.985 -4.119 -4.636 1.00 0.00 N ATOM 101 NH2 ARG A 9 -5.087 -3.697 -4.018 1.00 0.00 N ATOM 0 H ARG A 9 -1.403 1.167 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.360 -0.951 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.596 -0.099 -3.609 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.115 -1.750 -3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.978 0.444 -4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.501 0.231 -5.682 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.248 -1.013 -6.789 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.132 -2.170 -6.092 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.869 -1.533 -5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.114 -3.832 -5.082 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.061 -5.044 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.896 -3.078 -3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.131 -4.628 -3.604 1.00 0.00 H new ATOM 114 N TRP A 10 -2.391 -2.886 -1.370 1.00 0.00 N ATOM 115 CA TRP A 10 -1.949 -3.971 -0.467 1.00 0.00 C ATOM 116 C TRP A 10 -0.684 -4.693 -1.036 1.00 0.00 C ATOM 117 O TRP A 10 -0.599 -5.058 -2.214 1.00 0.00 O ATOM 118 CB TRP A 10 -3.167 -4.898 -0.222 1.00 0.00 C ATOM 119 CG TRP A 10 -2.883 -6.058 0.737 1.00 0.00 C ATOM 120 CD1 TRP A 10 -2.511 -7.348 0.321 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.696 -6.032 2.105 1.00 0.00 C ATOM 122 NE1 TRP A 10 -2.082 -8.142 1.403 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.192 -7.298 2.497 1.00 0.00 C ATOM 124 CE3 TRP A 10 -2.828 -4.984 3.051 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -1.799 -7.518 3.837 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -2.445 -5.230 4.371 1.00 0.00 C ATOM 127 CH2 TRP A 10 -1.937 -6.476 4.758 1.00 0.00 C ATOM 0 H TRP A 10 -3.179 -3.138 -1.966 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.623 -3.585 0.499 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.989 -4.303 0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.501 -5.303 -1.177 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.549 -7.689 -0.703 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.765 -9.111 1.385 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.215 -4.019 2.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.400 -8.474 4.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.542 -4.445 5.107 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.647 -6.635 5.786 1.00 0.00 H new ATOM 138 N LYS A 11 0.283 -4.916 -0.142 1.00 74.43 N ATOM 139 CA LYS A 11 1.568 -5.573 -0.464 1.00 4.20 C ATOM 140 C LYS A 11 1.442 -7.120 -0.301 1.00 11.04 C ATOM 141 O LYS A 11 1.763 -7.725 0.720 1.00 35.41 O ATOM 142 CB LYS A 11 2.584 -4.898 0.494 1.00 41.10 C ATOM 143 CG LYS A 11 4.069 -5.202 0.229 1.00 44.10 C ATOM 144 CD LYS A 11 4.717 -4.468 -0.971 1.00 33.11 C ATOM 145 CE LYS A 11 5.088 -2.985 -0.742 1.00 70.12 C ATOM 146 NZ LYS A 11 3.963 -2.052 -0.972 1.00 43.51 N ATOM 0 H LYS A 11 0.202 -4.645 0.838 1.00 74.43 H new ATOM 0 HA LYS A 11 1.892 -5.450 -1.497 1.00 4.20 H new ATOM 0 HB2 LYS A 11 2.440 -3.819 0.442 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.348 -5.202 1.514 1.00 41.10 H new ATOM 0 HG2 LYS A 11 4.634 -4.954 1.127 1.00 44.10 H new ATOM 0 HG3 LYS A 11 4.176 -6.275 0.071 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.620 -5.007 -1.256 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.032 -4.524 -1.817 1.00 33.11 H new ATOM 0 HE2 LYS A 11 5.448 -2.863 0.280 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.912 -2.718 -1.404 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 4.281 -1.077 -0.801 1.00 43.51 H new ATOM 0 HZ3 LYS A 11 3.633 -2.142 -1.954 1.00 43.51 H new HETATM 158 N NH2 A 12 0.916 -7.824 -1.280 1.00 24.35 N TER 161 NH2 A 12