USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 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 CYS N :NH3+ -171:sc= -0.115 (180deg=-0.306) USER MOD Single : A 5 GLN : amide:sc= -4.79! C(o=-4.8!,f=-10!) USER MOD Single : A 8 MET CE :methyl -157:sc= -0.266 (180deg=-0.972) USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= -0.0302 (180deg=-0.301) USER MOD Single : A 10 LYS NZ :NH3+ 143:sc= -3.17! (180deg=-5.96!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.496 4.674 3.084 1.00 0.00 N ATOM 2 CA CYS A 1 1.230 3.668 3.893 1.00 0.00 C ATOM 3 C CYS A 1 2.718 3.681 3.555 1.00 0.00 C ATOM 4 O CYS A 1 3.566 3.605 4.443 1.00 0.00 O ATOM 5 CB CYS A 1 0.627 2.291 3.611 1.00 0.00 C ATOM 6 SG CYS A 1 1.197 0.969 4.730 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.480 4.756 3.434 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.971 5.596 3.163 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.482 4.375 2.088 1.00 0.00 H new ATOM 0 HA CYS A 1 1.134 3.907 4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.458 2.363 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.864 2.008 2.585 1.00 0.00 H new ATOM 13 N ARG A 2 3.026 3.789 2.264 1.00 0.00 N ATOM 14 CA ARG A 2 4.414 3.825 1.810 1.00 0.00 C ATOM 15 C ARG A 2 4.508 4.298 0.361 1.00 0.00 C ATOM 16 O ARG A 2 5.068 5.359 0.087 1.00 0.00 O ATOM 17 CB ARG A 2 5.058 2.445 1.951 1.00 0.00 C ATOM 18 CG ARG A 2 6.516 2.406 1.523 1.00 0.00 C ATOM 19 CD ARG A 2 7.111 1.019 1.702 1.00 0.00 C ATOM 20 NE ARG A 2 8.514 0.966 1.298 1.00 0.00 N ATOM 21 CZ ARG A 2 9.485 1.650 1.897 1.00 0.00 C ATOM 22 NH1 ARG A 2 9.211 2.428 2.937 1.00 0.00 N ATOM 23 NH2 ARG A 2 10.732 1.554 1.460 1.00 0.00 N ATOM 0 H ARG A 2 2.335 3.853 1.516 1.00 0.00 H new ATOM 0 HA ARG A 2 4.952 4.535 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.985 2.124 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.494 1.728 1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.598 2.706 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.088 3.127 2.108 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.024 0.720 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.538 0.301 1.115 1.00 0.00 H new ATOM 0 HE ARG A 2 8.764 0.369 0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.253 2.503 3.280 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.958 2.951 3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.949 0.955 0.663 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.476 2.079 1.920 1.00 0.00 H new ATOM 37 N ARG A 3 3.955 3.512 -0.563 1.00 0.00 N ATOM 38 CA ARG A 3 3.983 3.867 -1.981 1.00 0.00 C ATOM 39 C ARG A 3 3.185 2.877 -2.826 1.00 0.00 C ATOM 40 O ARG A 3 3.526 2.615 -3.980 1.00 0.00 O ATOM 41 CB ARG A 3 5.434 3.951 -2.473 1.00 0.00 C ATOM 42 CG ARG A 3 6.306 2.764 -2.077 1.00 0.00 C ATOM 43 CD ARG A 3 5.970 1.510 -2.871 1.00 0.00 C ATOM 44 NE ARG A 3 6.785 0.366 -2.468 1.00 0.00 N ATOM 45 CZ ARG A 3 8.107 0.309 -2.612 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.765 1.319 -3.166 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.771 -0.764 -2.205 1.00 0.00 N ATOM 0 H ARG A 3 3.485 2.631 -0.356 1.00 0.00 H new ATOM 0 HA ARG A 3 3.512 4.843 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.431 4.037 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.885 4.863 -2.082 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.355 3.019 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.180 2.562 -1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.916 1.268 -2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.119 1.704 -3.933 1.00 0.00 H new ATOM 0 HE ARG A 3 6.313 -0.437 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.258 2.145 -3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.778 1.270 -3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.269 -1.545 -1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.784 -0.809 -2.315 1.00 0.00 H new ATOM 61 N TRP A 4 2.117 2.337 -2.245 1.00 0.00 N ATOM 62 CA TRP A 4 1.264 1.380 -2.943 1.00 0.00 C ATOM 63 C TRP A 4 0.036 1.014 -2.123 1.00 0.00 C ATOM 64 O TRP A 4 -1.088 1.060 -2.625 1.00 0.00 O ATOM 65 CB TRP A 4 2.036 0.108 -3.331 1.00 0.00 C ATOM 66 CG TRP A 4 2.996 -0.410 -2.294 1.00 0.00 C ATOM 67 CD1 TRP A 4 3.370 0.188 -1.124 1.00 0.00 C ATOM 68 CD2 TRP A 4 3.701 -1.654 -2.345 1.00 0.00 C ATOM 69 NE1 TRP A 4 4.282 -0.592 -0.464 1.00 0.00 N ATOM 70 CE2 TRP A 4 4.497 -1.735 -1.188 1.00 0.00 C ATOM 71 CE3 TRP A 4 3.736 -2.706 -3.260 1.00 0.00 C ATOM 72 CZ2 TRP A 4 5.322 -2.824 -0.925 1.00 0.00 C ATOM 73 CZ3 TRP A 4 4.553 -3.790 -3.000 1.00 0.00 C ATOM 74 CH2 TRP A 4 5.338 -3.841 -1.841 1.00 0.00 C ATOM 0 H TRP A 4 1.822 2.546 -1.291 1.00 0.00 H new ATOM 0 HA TRP A 4 0.931 1.872 -3.857 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.316 -0.678 -3.559 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.591 0.307 -4.248 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.000 1.139 -0.770 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.729 -0.360 0.423 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.135 -2.674 -4.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.927 -2.865 -0.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.587 -4.611 -3.701 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.969 -4.700 -1.667 1.00 0.00 H new ATOM 85 N GLN A 5 0.245 0.645 -0.868 1.00 0.00 N ATOM 86 CA GLN A 5 -0.862 0.268 -0.003 1.00 0.00 C ATOM 87 C GLN A 5 -1.387 1.445 0.815 1.00 0.00 C ATOM 88 O GLN A 5 -1.680 1.298 2.001 1.00 0.00 O ATOM 89 CB GLN A 5 -0.459 -0.877 0.923 1.00 0.00 C ATOM 90 CG GLN A 5 -0.553 -2.248 0.271 1.00 0.00 C ATOM 91 CD GLN A 5 0.505 -2.496 -0.775 1.00 0.00 C ATOM 92 OE1 GLN A 5 1.697 -2.510 -0.481 1.00 0.00 O ATOM 93 NE2 GLN A 5 0.062 -2.704 -2.010 1.00 0.00 N ATOM 0 H GLN A 5 1.164 0.599 -0.429 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.671 -0.065 -0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.564 -0.715 1.264 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.096 -0.860 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.475 -3.014 1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.536 -2.356 -0.187 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.939 -2.682 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.723 -2.886 -2.765 1.00 0.00 H new ATOM 102 N TRP A 6 -1.545 2.599 0.175 1.00 0.00 N ATOM 103 CA TRP A 6 -2.082 3.766 0.866 1.00 0.00 C ATOM 104 C TRP A 6 -3.593 3.618 0.956 1.00 0.00 C ATOM 105 O TRP A 6 -4.185 3.727 2.028 1.00 0.00 O ATOM 106 CB TRP A 6 -1.710 5.073 0.153 1.00 0.00 C ATOM 107 CG TRP A 6 -0.890 4.891 -1.091 1.00 0.00 C ATOM 108 CD1 TRP A 6 0.435 5.188 -1.248 1.00 0.00 C ATOM 109 CD2 TRP A 6 -1.343 4.398 -2.357 1.00 0.00 C ATOM 110 NE1 TRP A 6 0.832 4.903 -2.532 1.00 0.00 N ATOM 111 CE2 TRP A 6 -0.242 4.417 -3.233 1.00 0.00 C ATOM 112 CE3 TRP A 6 -2.574 3.938 -2.835 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -0.335 3.995 -4.557 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -2.665 3.519 -4.149 1.00 0.00 C ATOM 115 CH2 TRP A 6 -1.551 3.551 -4.996 1.00 0.00 C ATOM 0 H TRP A 6 -1.313 2.751 -0.807 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.647 3.818 1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.626 5.605 -0.105 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.158 5.707 0.847 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.076 5.588 -0.476 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.773 5.032 -2.904 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.439 3.911 -2.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.523 4.018 -5.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.611 3.161 -4.528 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.654 3.218 -6.018 1.00 0.00 H new ATOM 126 N ARG A 7 -4.192 3.314 -0.187 1.00 0.00 N ATOM 127 CA ARG A 7 -5.623 3.082 -0.282 1.00 0.00 C ATOM 128 C ARG A 7 -5.861 1.580 -0.354 1.00 0.00 C ATOM 129 O ARG A 7 -6.683 1.025 0.376 1.00 0.00 O ATOM 130 CB ARG A 7 -6.193 3.765 -1.526 1.00 0.00 C ATOM 131 CG ARG A 7 -6.028 5.278 -1.539 1.00 0.00 C ATOM 132 CD ARG A 7 -6.924 5.958 -0.511 1.00 0.00 C ATOM 133 NE ARG A 7 -6.426 5.806 0.855 1.00 0.00 N ATOM 134 CZ ARG A 7 -5.311 6.378 1.302 1.00 0.00 C ATOM 135 NH1 ARG A 7 -4.577 7.132 0.494 1.00 0.00 N ATOM 136 NH2 ARG A 7 -4.931 6.201 2.560 1.00 0.00 N ATOM 0 H ARG A 7 -3.697 3.222 -1.074 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.124 3.500 0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.707 3.350 -2.409 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.254 3.526 -1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.987 5.531 -1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.262 5.660 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.004 7.019 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.929 5.540 -0.576 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.964 5.229 1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.867 7.275 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.723 7.569 0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.494 5.626 3.187 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.076 6.640 2.901 1.00 0.00 H new ATOM 150 N MET A 8 -5.096 0.936 -1.232 1.00 0.00 N ATOM 151 CA MET A 8 -5.155 -0.508 -1.414 1.00 0.00 C ATOM 152 C MET A 8 -4.313 -1.195 -0.347 1.00 0.00 C ATOM 153 O MET A 8 -3.320 -1.846 -0.660 1.00 0.00 O ATOM 154 CB MET A 8 -4.639 -0.888 -2.805 1.00 0.00 C ATOM 155 CG MET A 8 -5.512 -0.389 -3.941 1.00 0.00 C ATOM 156 SD MET A 8 -7.149 -1.145 -3.937 1.00 0.00 S ATOM 157 CE MET A 8 -6.714 -2.873 -4.123 1.00 0.00 C ATOM 0 H MET A 8 -4.419 1.402 -1.836 1.00 0.00 H new ATOM 0 HA MET A 8 -6.191 -0.833 -1.322 1.00 0.00 H new ATOM 0 HB2 MET A 8 -3.633 -0.488 -2.930 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.561 -1.973 -2.869 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.615 0.694 -3.867 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.021 -0.598 -4.891 1.00 0.00 H new ATOM 0 HE1 MET A 8 -7.561 -3.419 -4.540 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.859 -2.963 -4.793 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.457 -3.290 -3.149 1.00 0.00 H new ATOM 167 N LYS A 9 -4.698 -1.007 0.912 1.00 0.00 N ATOM 168 CA LYS A 9 -3.970 -1.573 2.045 1.00 0.00 C ATOM 169 C LYS A 9 -4.144 -3.087 2.147 1.00 0.00 C ATOM 170 O LYS A 9 -4.455 -3.613 3.216 1.00 0.00 O ATOM 171 CB LYS A 9 -4.430 -0.905 3.342 1.00 0.00 C ATOM 172 CG LYS A 9 -4.393 0.614 3.286 1.00 0.00 C ATOM 173 CD LYS A 9 -4.817 1.235 4.608 1.00 0.00 C ATOM 174 CE LYS A 9 -6.272 0.926 4.931 1.00 0.00 C ATOM 175 NZ LYS A 9 -7.196 1.439 3.882 1.00 0.00 N ATOM 0 H LYS A 9 -5.519 -0.461 1.175 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.910 -1.379 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.446 -1.228 3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.798 -1.246 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.385 0.945 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.051 0.965 2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.179 0.860 5.408 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.674 2.315 4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.400 -0.152 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.532 1.369 5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.167 1.456 4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.912 2.402 3.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.155 0.818 3.049 1.00 0.00 H new ATOM 189 N LYS A 10 -3.921 -3.783 1.039 1.00 0.00 N ATOM 190 CA LYS A 10 -4.035 -5.232 1.015 1.00 0.00 C ATOM 191 C LYS A 10 -2.750 -5.871 1.532 1.00 0.00 C ATOM 192 O LYS A 10 -2.783 -6.767 2.376 1.00 0.00 O ATOM 193 CB LYS A 10 -4.337 -5.717 -0.406 1.00 0.00 C ATOM 194 CG LYS A 10 -3.313 -5.262 -1.437 1.00 0.00 C ATOM 195 CD LYS A 10 -3.658 -5.743 -2.842 1.00 0.00 C ATOM 196 CE LYS A 10 -3.480 -7.248 -2.996 1.00 0.00 C ATOM 197 NZ LYS A 10 -4.459 -8.019 -2.181 1.00 0.00 N ATOM 0 H LYS A 10 -3.660 -3.365 0.146 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.858 -5.529 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.382 -6.806 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.322 -5.357 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.253 -4.174 -1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.328 -5.636 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.689 -5.476 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.026 -5.228 -3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.591 -7.519 -4.046 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.468 -7.524 -2.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.755 -8.867 -2.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.016 -8.304 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.290 -7.426 -1.984 1.00 0.00 H new ATOM 211 N LEU A 11 -1.618 -5.395 1.019 1.00 0.00 N ATOM 212 CA LEU A 11 -0.314 -5.902 1.422 1.00 0.00 C ATOM 213 C LEU A 11 0.188 -5.174 2.663 1.00 0.00 C ATOM 214 O LEU A 11 1.041 -5.675 3.396 1.00 0.00 O ATOM 215 CB LEU A 11 0.693 -5.750 0.279 1.00 0.00 C ATOM 216 CG LEU A 11 2.088 -6.313 0.561 1.00 0.00 C ATOM 217 CD1 LEU A 11 2.024 -7.815 0.795 1.00 0.00 C ATOM 218 CD2 LEU A 11 3.031 -5.991 -0.587 1.00 0.00 C ATOM 0 H LEU A 11 -1.581 -4.654 0.319 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.419 -6.960 1.661 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.291 -6.244 -0.606 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.788 -4.691 0.038 1.00 0.00 H new ATOM 0 HG LEU A 11 2.472 -5.843 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.026 -8.195 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.381 -8.023 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.619 -8.304 -0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.019 -6.398 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.649 -6.434 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.102 -4.910 -0.707 1.00 0.00 H new ATOM 230 N GLY A 12 -0.347 -3.981 2.875 1.00 0.00 N ATOM 231 CA GLY A 12 0.046 -3.168 4.011 1.00 0.00 C ATOM 232 C GLY A 12 1.377 -2.476 3.784 1.00 0.00 C ATOM 233 O GLY A 12 2.115 -2.202 4.730 1.00 0.00 O ATOM 0 H GLY A 12 -1.054 -3.556 2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.723 -2.420 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.111 -3.795 4.900 1.00 0.00 H new ATOM 237 N CYS A 13 1.664 -2.188 2.515 1.00 0.00 N ATOM 238 CA CYS A 13 2.893 -1.515 2.112 1.00 0.00 C ATOM 239 C CYS A 13 4.101 -2.077 2.853 1.00 0.00 C ATOM 240 O CYS A 13 5.185 -2.150 2.237 1.00 0.00 O ATOM 241 CB CYS A 13 2.774 -0.008 2.339 1.00 0.00 C ATOM 242 SG CYS A 13 3.057 0.528 4.057 1.00 0.00 S ATOM 0 H CYS A 13 1.046 -2.417 1.736 1.00 0.00 H new ATOM 0 HA CYS A 13 3.043 -1.697 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.488 0.501 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.779 0.315 2.031 1.00 0.00 H new