USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (0 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 Single : A 1 ARG N :NH3+ -163:sc= -0.033 (180deg=-0.408) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -103:sc= -1.57 (180deg=-2.48!) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= -0.961 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.354 0.250 6.487 1.00 0.00 N ATOM 2 CA ARG A 1 -7.316 0.680 5.513 1.00 0.00 C ATOM 3 C ARG A 1 -7.950 1.228 4.239 1.00 0.00 C ATOM 4 O ARG A 1 -8.955 0.704 3.756 1.00 0.00 O ATOM 5 CB ARG A 1 -6.418 -0.517 5.194 1.00 0.00 C ATOM 6 CG ARG A 1 -5.683 -1.061 6.409 1.00 0.00 C ATOM 7 CD ARG A 1 -4.800 -2.245 6.047 1.00 0.00 C ATOM 8 NE ARG A 1 -4.102 -2.784 7.212 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.197 -2.107 7.914 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.858 -0.875 7.558 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.626 -2.666 8.974 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.927 0.156 7.431 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.114 0.959 6.520 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.748 -0.666 6.193 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.722 1.482 5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.025 -1.312 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.689 -0.224 4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.072 -0.272 6.849 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.406 -1.364 7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.410 -3.028 5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.071 -1.938 5.298 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.322 -3.736 7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.292 -0.442 6.743 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.164 -0.360 8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.881 -3.614 9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.932 -2.147 9.512 1.00 0.00 H new ATOM 27 N ARG A 2 -7.359 2.292 3.705 1.00 0.00 N ATOM 28 CA ARG A 2 -7.858 2.929 2.491 1.00 0.00 C ATOM 29 C ARG A 2 -8.019 1.924 1.352 1.00 0.00 C ATOM 30 O ARG A 2 -8.937 2.040 0.540 1.00 0.00 O ATOM 31 CB ARG A 2 -6.921 4.059 2.064 1.00 0.00 C ATOM 32 CG ARG A 2 -5.475 3.621 1.910 1.00 0.00 C ATOM 33 CD ARG A 2 -4.607 4.744 1.365 1.00 0.00 C ATOM 34 NE ARG A 2 -5.002 5.132 0.014 1.00 0.00 N ATOM 35 CZ ARG A 2 -4.385 6.073 -0.696 1.00 0.00 C ATOM 36 NH1 ARG A 2 -3.354 6.730 -0.180 1.00 0.00 N ATOM 37 NH2 ARG A 2 -4.799 6.358 -1.924 1.00 0.00 N ATOM 0 H ARG A 2 -6.528 2.734 4.097 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.842 3.341 2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.270 4.472 1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.973 4.861 2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.087 3.296 2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.423 2.762 1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.675 5.608 2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.564 4.427 1.361 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.797 4.654 -0.410 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.032 6.514 0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.883 7.451 -0.727 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.591 5.856 -2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.325 7.080 -2.467 1.00 0.00 H new ATOM 51 N TRP A 3 -7.125 0.941 1.294 1.00 0.00 N ATOM 52 CA TRP A 3 -7.183 -0.074 0.245 1.00 0.00 C ATOM 53 C TRP A 3 -6.402 -1.330 0.640 1.00 0.00 C ATOM 54 O TRP A 3 -6.413 -1.738 1.800 1.00 0.00 O ATOM 55 CB TRP A 3 -6.649 0.492 -1.080 1.00 0.00 C ATOM 56 CG TRP A 3 -5.262 1.052 -1.007 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.382 0.975 0.037 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.581 1.746 -2.055 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.207 1.599 -0.293 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.304 2.075 -1.574 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.933 2.125 -3.352 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.378 2.763 -2.344 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.009 2.809 -4.118 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.743 3.121 -3.612 1.00 0.00 C ATOM 0 H TRP A 3 -6.357 0.825 1.955 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.227 -0.356 0.113 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.668 -0.298 -1.831 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.325 1.275 -1.424 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.583 0.493 0.982 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.394 1.693 0.315 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.909 1.888 -3.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.401 3.008 -1.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.268 3.107 -5.123 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.040 3.655 -4.235 1.00 0.00 H new ATOM 75 N GLN A 4 -5.732 -1.939 -0.337 1.00 0.00 N ATOM 76 CA GLN A 4 -4.953 -3.148 -0.101 1.00 0.00 C ATOM 77 C GLN A 4 -3.648 -3.109 -0.890 1.00 0.00 C ATOM 78 O GLN A 4 -3.363 -4.003 -1.687 1.00 0.00 O ATOM 79 CB GLN A 4 -5.766 -4.381 -0.494 1.00 0.00 C ATOM 80 CG GLN A 4 -7.093 -4.482 0.233 1.00 0.00 C ATOM 81 CD GLN A 4 -7.894 -5.704 -0.173 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.244 -5.869 -1.342 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.188 -6.567 0.792 1.00 0.00 N ATOM 0 H GLN A 4 -5.715 -1.611 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.714 -3.203 0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.949 -4.360 -1.568 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.178 -5.276 -0.289 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.912 -4.512 1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.680 -3.586 0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.877 -6.389 1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.725 -7.408 0.578 1.00 0.00 H new ATOM 92 N TRP A 5 -2.865 -2.059 -0.661 1.00 0.00 N ATOM 93 CA TRP A 5 -1.586 -1.879 -1.340 1.00 0.00 C ATOM 94 C TRP A 5 -0.610 -3.007 -0.984 1.00 0.00 C ATOM 95 O TRP A 5 -1.013 -4.158 -0.821 1.00 0.00 O ATOM 96 CB TRP A 5 -0.993 -0.517 -0.962 1.00 0.00 C ATOM 97 CG TRP A 5 -0.663 -0.386 0.498 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.523 -0.493 1.555 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.624 -0.111 1.056 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.843 -0.310 2.736 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.478 -0.073 2.455 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.887 0.102 0.504 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.554 0.171 3.307 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.952 0.344 1.348 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.781 0.377 2.736 1.00 0.00 C ATOM 0 H TRP A 5 -3.097 -1.314 -0.004 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.753 -1.913 -2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.088 -0.350 -1.546 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.700 0.266 -1.237 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.581 -0.692 1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.254 -0.345 3.669 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.029 0.078 -0.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.424 0.197 4.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.934 0.511 0.930 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.634 0.569 3.370 1.00 0.00 H new ATOM 116 N ARG A 6 0.673 -2.673 -0.856 1.00 0.00 N ATOM 117 CA ARG A 6 1.688 -3.665 -0.512 1.00 0.00 C ATOM 118 C ARG A 6 3.021 -2.998 -0.171 1.00 0.00 C ATOM 119 O ARG A 6 3.475 -3.067 0.971 1.00 0.00 O ATOM 120 CB ARG A 6 1.861 -4.669 -1.658 1.00 0.00 C ATOM 121 CG ARG A 6 2.095 -4.023 -3.014 1.00 0.00 C ATOM 122 CD ARG A 6 2.207 -5.061 -4.117 1.00 0.00 C ATOM 123 NE ARG A 6 2.458 -4.449 -5.419 1.00 0.00 N ATOM 124 CZ ARG A 6 2.561 -5.138 -6.552 1.00 0.00 C ATOM 125 NH1 ARG A 6 2.423 -6.456 -6.545 1.00 0.00 N ATOM 126 NH2 ARG A 6 2.797 -4.507 -7.693 1.00 0.00 N ATOM 0 H ARG A 6 1.032 -1.727 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 6 1.350 -4.202 0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.701 -5.325 -1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.972 -5.297 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.276 -3.340 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.007 -3.427 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.013 -5.755 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.287 -5.644 -4.161 1.00 0.00 H new ATOM 0 HE ARG A 6 2.560 -3.435 -5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.237 -6.945 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.502 -6.982 -7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.900 -3.492 -7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.876 -5.036 -8.562 1.00 0.00 H new ATOM 140 N MET A 7 3.632 -2.339 -1.157 1.00 0.00 N ATOM 141 CA MET A 7 4.906 -1.647 -0.959 1.00 0.00 C ATOM 142 C MET A 7 5.112 -0.591 -2.042 1.00 0.00 C ATOM 143 O MET A 7 6.238 -0.334 -2.467 1.00 0.00 O ATOM 144 CB MET A 7 6.084 -2.631 -0.991 1.00 0.00 C ATOM 145 CG MET A 7 6.071 -3.668 0.120 1.00 0.00 C ATOM 146 SD MET A 7 7.457 -4.817 0.013 1.00 0.00 S ATOM 147 CE MET A 7 7.109 -5.894 1.401 1.00 0.00 C ATOM 0 H MET A 7 3.262 -2.270 -2.105 1.00 0.00 H new ATOM 0 HA MET A 7 4.870 -1.169 0.020 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.084 -3.146 -1.951 1.00 0.00 H new ATOM 0 HB3 MET A 7 7.014 -2.066 -0.932 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.097 -3.162 1.085 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.136 -4.227 0.079 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.880 -6.661 1.469 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.097 -5.310 2.321 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.138 -6.368 1.259 1.00 0.00 H new ATOM 157 N LYS A 8 4.017 0.019 -2.482 1.00 0.00 N ATOM 158 CA LYS A 8 4.071 1.048 -3.511 1.00 0.00 C ATOM 159 C LYS A 8 4.560 2.358 -2.916 1.00 0.00 C ATOM 160 O LYS A 8 5.339 3.085 -3.533 1.00 0.00 O ATOM 161 CB LYS A 8 2.691 1.240 -4.143 1.00 0.00 C ATOM 162 CG LYS A 8 2.128 -0.025 -4.771 1.00 0.00 C ATOM 163 CD LYS A 8 0.739 0.203 -5.345 1.00 0.00 C ATOM 164 CE LYS A 8 0.178 -1.069 -5.961 1.00 0.00 C ATOM 165 NZ LYS A 8 0.063 -2.164 -4.958 1.00 0.00 N ATOM 0 H LYS A 8 3.078 -0.183 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 8 4.769 0.730 -4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.998 1.597 -3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.754 2.017 -4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.796 -0.368 -5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.087 -0.816 -4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.071 0.553 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.780 0.988 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.803 -0.864 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.822 -1.391 -6.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.841 -2.841 -5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.114 -1.764 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.846 -2.653 -5.081 1.00 0.00 H new ATOM 179 N LYS A 9 4.092 2.648 -1.709 1.00 0.00 N ATOM 180 CA LYS A 9 4.475 3.870 -1.012 1.00 0.00 C ATOM 181 C LYS A 9 5.927 3.801 -0.555 1.00 0.00 C ATOM 182 O LYS A 9 6.675 4.772 -0.675 1.00 0.00 O ATOM 183 CB LYS A 9 3.559 4.107 0.190 1.00 0.00 C ATOM 184 CG LYS A 9 2.087 4.180 -0.179 1.00 0.00 C ATOM 185 CD LYS A 9 1.221 4.459 1.037 1.00 0.00 C ATOM 186 CE LYS A 9 -0.254 4.466 0.673 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.559 5.467 -0.387 1.00 0.00 N ATOM 0 H LYS A 9 3.445 2.053 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 9 4.370 4.703 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.705 3.305 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.849 5.036 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.936 4.963 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.779 3.241 -0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.406 3.702 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.496 5.421 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.548 3.474 0.331 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.846 4.686 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.543 5.349 -0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.430 6.426 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.083 5.326 -1.193 1.00 0.00 H new ATOM 201 N LEU A 10 6.315 2.645 -0.028 1.00 0.00 N ATOM 202 CA LEU A 10 7.676 2.436 0.454 1.00 0.00 C ATOM 203 C LEU A 10 8.687 2.634 -0.670 1.00 0.00 C ATOM 204 O LEU A 10 8.472 2.187 -1.798 1.00 0.00 O ATOM 205 CB LEU A 10 7.817 1.030 1.041 1.00 0.00 C ATOM 206 CG LEU A 10 9.190 0.704 1.633 1.00 0.00 C ATOM 207 CD1 LEU A 10 9.498 1.617 2.810 1.00 0.00 C ATOM 208 CD2 LEU A 10 9.252 -0.756 2.057 1.00 0.00 C ATOM 0 H LEU A 10 5.704 1.835 0.077 1.00 0.00 H new ATOM 0 HA LEU A 10 7.878 3.171 1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.064 0.902 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.595 0.304 0.259 1.00 0.00 H new ATOM 0 HG LEU A 10 9.945 0.873 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.478 1.369 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.496 2.655 2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.741 1.483 3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.235 -0.972 2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.487 -0.949 2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.079 -1.394 1.190 1.00 0.00 H new ATOM 220 N GLY A 11 9.791 3.307 -0.356 1.00 0.00 N ATOM 221 CA GLY A 11 10.820 3.551 -1.348 1.00 0.00 C ATOM 222 C GLY A 11 12.016 4.283 -0.775 1.00 0.00 C ATOM 223 O GLY A 11 12.623 3.767 0.186 1.00 0.00 O ATOM 224 OXT GLY A 11 12.348 5.373 -1.289 1.00 0.00 O ATOM 0 H GLY A 11 9.990 3.687 0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.147 2.600 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.399 4.134 -2.167 1.00 0.00 H new TER 228 GLY A 11