USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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+ -164:sc= -0.0304 (180deg=-0.366) 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+ 166:sc= -0.0362 (180deg=-0.277) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.127 1.038 6.597 1.00 0.00 N ATOM 2 CA ARG A 1 -6.343 1.344 5.372 1.00 0.00 C ATOM 3 C ARG A 1 -7.254 1.747 4.217 1.00 0.00 C ATOM 4 O ARG A 1 -8.312 1.152 4.010 1.00 0.00 O ATOM 5 CB ARG A 1 -5.527 0.107 4.990 1.00 0.00 C ATOM 6 CG ARG A 1 -4.534 -0.322 6.056 1.00 0.00 C ATOM 7 CD ARG A 1 -3.752 -1.553 5.627 1.00 0.00 C ATOM 8 NE ARG A 1 -4.625 -2.700 5.387 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.183 -3.894 5.006 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.886 -4.097 4.819 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.040 -4.888 4.810 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.494 1.034 7.422 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.862 1.762 6.728 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.574 0.104 6.499 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.680 2.185 5.577 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.209 -0.719 4.788 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.988 0.310 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.843 0.496 6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.064 -0.532 6.985 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.191 -1.328 4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.024 -1.807 6.397 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.629 -2.577 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.224 -3.335 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.550 -5.015 4.527 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.039 -4.736 4.952 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.700 -5.804 4.518 1.00 0.00 H new ATOM 27 N ARG A 2 -6.830 2.759 3.467 1.00 0.00 N ATOM 28 CA ARG A 2 -7.596 3.247 2.325 1.00 0.00 C ATOM 29 C ARG A 2 -7.776 2.151 1.280 1.00 0.00 C ATOM 30 O ARG A 2 -8.614 2.261 0.385 1.00 0.00 O ATOM 31 CB ARG A 2 -6.901 4.460 1.703 1.00 0.00 C ATOM 32 CG ARG A 2 -5.466 4.190 1.277 1.00 0.00 C ATOM 33 CD ARG A 2 -4.810 5.435 0.699 1.00 0.00 C ATOM 34 NE ARG A 2 -5.482 5.897 -0.513 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.120 6.984 -1.189 1.00 0.00 C ATOM 36 NH1 ARG A 2 -4.101 7.723 -0.771 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.779 7.333 -2.285 1.00 0.00 N ATOM 0 H ARG A 2 -5.956 3.259 3.630 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.583 3.545 2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.472 4.790 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.909 5.280 2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.891 3.840 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.450 3.392 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.821 6.230 1.445 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.765 5.223 0.475 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.273 5.356 -0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.591 7.459 0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.827 8.556 -1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.564 6.768 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.501 8.166 -2.803 1.00 0.00 H new ATOM 51 N TRP A 3 -6.979 1.094 1.400 1.00 0.00 N ATOM 52 CA TRP A 3 -7.042 -0.026 0.466 1.00 0.00 C ATOM 53 C TRP A 3 -6.375 -1.274 1.056 1.00 0.00 C ATOM 54 O TRP A 3 -6.685 -1.680 2.176 1.00 0.00 O ATOM 55 CB TRP A 3 -6.389 0.355 -0.870 1.00 0.00 C ATOM 56 CG TRP A 3 -5.014 0.934 -0.744 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.236 1.002 0.378 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.249 1.519 -1.798 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.045 1.615 0.086 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.027 1.936 -1.244 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.481 1.734 -3.159 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.044 2.555 -2.001 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.500 2.348 -3.911 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.294 2.752 -3.331 1.00 0.00 C ATOM 0 H TRP A 3 -6.281 0.989 2.136 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.091 -0.260 0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.340 -0.531 -1.502 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.028 1.076 -1.380 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.518 0.628 1.351 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.295 1.801 0.752 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.411 1.425 -3.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.112 2.871 -1.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.667 2.519 -4.964 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.545 3.229 -3.945 1.00 0.00 H new ATOM 75 N GLN A 4 -5.468 -1.882 0.293 1.00 0.00 N ATOM 76 CA GLN A 4 -4.769 -3.082 0.737 1.00 0.00 C ATOM 77 C GLN A 4 -3.429 -3.216 0.019 1.00 0.00 C ATOM 78 O GLN A 4 -3.114 -4.263 -0.549 1.00 0.00 O ATOM 79 CB GLN A 4 -5.632 -4.317 0.475 1.00 0.00 C ATOM 80 CG GLN A 4 -6.059 -4.451 -0.977 1.00 0.00 C ATOM 81 CD GLN A 4 -6.937 -5.662 -1.220 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.000 -5.803 -0.615 1.00 0.00 O ATOM 83 NE2 GLN A 4 -6.498 -6.543 -2.112 1.00 0.00 N ATOM 0 H GLN A 4 -5.201 -1.561 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.582 -3.000 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.078 -5.209 0.768 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.520 -4.272 1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.597 -3.552 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.172 -4.518 -1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.611 -6.386 -2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.048 -7.377 -2.319 1.00 0.00 H new ATOM 92 N TRP A 5 -2.650 -2.140 0.050 1.00 0.00 N ATOM 93 CA TRP A 5 -1.339 -2.108 -0.594 1.00 0.00 C ATOM 94 C TRP A 5 -0.408 -3.178 -0.022 1.00 0.00 C ATOM 95 O TRP A 5 -0.856 -4.147 0.591 1.00 0.00 O ATOM 96 CB TRP A 5 -0.711 -0.725 -0.410 1.00 0.00 C ATOM 97 CG TRP A 5 -0.504 -0.351 1.029 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.468 -0.197 1.983 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.745 -0.073 1.674 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.897 0.155 3.181 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.461 0.238 3.017 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.077 -0.059 1.247 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.458 0.561 3.935 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.065 0.261 2.159 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.751 0.567 3.488 1.00 0.00 C ATOM 0 H TRP A 5 -2.906 -1.271 0.518 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.477 -2.315 -1.655 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.249 -0.698 -0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.349 0.021 -0.884 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.527 -0.332 1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.401 0.327 4.051 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.329 -0.294 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.219 0.798 4.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.097 0.275 1.841 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.547 0.813 4.176 1.00 0.00 H new ATOM 116 N ARG A 6 0.896 -2.983 -0.217 1.00 0.00 N ATOM 117 CA ARG A 6 1.901 -3.919 0.281 1.00 0.00 C ATOM 118 C ARG A 6 3.224 -3.198 0.532 1.00 0.00 C ATOM 119 O ARG A 6 3.814 -3.323 1.606 1.00 0.00 O ATOM 120 CB ARG A 6 2.114 -5.065 -0.715 1.00 0.00 C ATOM 121 CG ARG A 6 0.901 -5.962 -0.900 1.00 0.00 C ATOM 122 CD ARG A 6 1.185 -7.082 -1.889 1.00 0.00 C ATOM 123 NE ARG A 6 0.037 -7.969 -2.059 1.00 0.00 N ATOM 124 CZ ARG A 6 0.032 -9.022 -2.872 1.00 0.00 C ATOM 125 NH1 ARG A 6 1.108 -9.316 -3.591 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.051 -9.781 -2.968 1.00 0.00 N ATOM 0 H ARG A 6 1.281 -2.182 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 6 1.540 -4.335 1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.392 -4.645 -1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.954 -5.673 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.611 -6.388 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.058 -5.368 -1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.457 -6.653 -2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.042 -7.661 -1.544 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.808 -7.770 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.943 -8.734 -3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.100 -10.124 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.881 -9.558 -2.418 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.054 -10.588 -3.591 1.00 0.00 H new ATOM 140 N MET A 7 3.677 -2.432 -0.459 1.00 0.00 N ATOM 141 CA MET A 7 4.922 -1.676 -0.338 1.00 0.00 C ATOM 142 C MET A 7 5.103 -0.735 -1.528 1.00 0.00 C ATOM 143 O MET A 7 6.222 -0.504 -1.988 1.00 0.00 O ATOM 144 CB MET A 7 6.131 -2.613 -0.222 1.00 0.00 C ATOM 145 CG MET A 7 6.408 -3.445 -1.467 1.00 0.00 C ATOM 146 SD MET A 7 5.127 -4.666 -1.800 1.00 0.00 S ATOM 147 CE MET A 7 5.811 -5.496 -3.231 1.00 0.00 C ATOM 0 H MET A 7 3.201 -2.319 -1.354 1.00 0.00 H new ATOM 0 HA MET A 7 4.858 -1.082 0.574 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.015 -2.018 0.006 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.974 -3.286 0.621 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.501 -2.782 -2.327 1.00 0.00 H new ATOM 0 HG3 MET A 7 7.365 -3.954 -1.351 1.00 0.00 H new ATOM 0 HE1 MET A 7 5.129 -6.282 -3.556 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.947 -4.777 -4.038 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.774 -5.936 -2.971 1.00 0.00 H new ATOM 157 N LYS A 8 3.994 -0.183 -2.009 1.00 0.00 N ATOM 158 CA LYS A 8 4.024 0.744 -3.132 1.00 0.00 C ATOM 159 C LYS A 8 4.403 2.138 -2.652 1.00 0.00 C ATOM 160 O LYS A 8 5.148 2.859 -3.315 1.00 0.00 O ATOM 161 CB LYS A 8 2.661 0.777 -3.828 1.00 0.00 C ATOM 162 CG LYS A 8 2.623 1.659 -5.064 1.00 0.00 C ATOM 163 CD LYS A 8 1.238 1.678 -5.691 1.00 0.00 C ATOM 164 CE LYS A 8 1.211 2.505 -6.967 1.00 0.00 C ATOM 165 NZ LYS A 8 2.107 1.937 -8.015 1.00 0.00 N ATOM 0 H LYS A 8 3.062 -0.363 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 8 4.773 0.404 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.383 -0.239 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.911 1.128 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.917 2.674 -4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.349 1.298 -5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.924 0.658 -5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.521 2.085 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.191 2.552 -7.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.516 3.528 -6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.889 2.375 -8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.098 2.130 -7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.959 0.909 -8.078 1.00 0.00 H new ATOM 179 N LYS A 9 3.879 2.504 -1.486 1.00 0.00 N ATOM 180 CA LYS A 9 4.151 3.808 -0.892 1.00 0.00 C ATOM 181 C LYS A 9 5.636 3.963 -0.576 1.00 0.00 C ATOM 182 O LYS A 9 6.241 4.994 -0.869 1.00 0.00 O ATOM 183 CB LYS A 9 3.332 3.985 0.388 1.00 0.00 C ATOM 184 CG LYS A 9 1.834 3.841 0.181 1.00 0.00 C ATOM 185 CD LYS A 9 1.079 3.921 1.498 1.00 0.00 C ATOM 186 CE LYS A 9 -0.414 3.722 1.299 1.00 0.00 C ATOM 187 NZ LYS A 9 -1.156 3.742 2.590 1.00 0.00 N ATOM 0 H LYS A 9 3.260 1.912 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 9 3.866 4.575 -1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.660 3.250 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.539 4.970 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.481 4.624 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.623 2.888 -0.303 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.460 3.163 2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.259 4.890 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.800 4.505 0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.589 2.772 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.171 3.603 2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.806 2.979 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.010 4.658 3.060 1.00 0.00 H new ATOM 201 N LEU A 10 6.212 2.929 0.025 1.00 0.00 N ATOM 202 CA LEU A 10 7.626 2.939 0.387 1.00 0.00 C ATOM 203 C LEU A 10 8.505 3.060 -0.853 1.00 0.00 C ATOM 204 O LEU A 10 8.262 2.401 -1.864 1.00 0.00 O ATOM 205 CB LEU A 10 7.982 1.666 1.161 1.00 0.00 C ATOM 206 CG LEU A 10 9.443 1.561 1.607 1.00 0.00 C ATOM 207 CD1 LEU A 10 9.802 2.704 2.546 1.00 0.00 C ATOM 208 CD2 LEU A 10 9.699 0.219 2.275 1.00 0.00 C ATOM 0 H LEU A 10 5.721 2.070 0.273 1.00 0.00 H new ATOM 0 HA LEU A 10 7.809 3.806 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.344 1.606 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.746 0.803 0.538 1.00 0.00 H new ATOM 0 HG LEU A 10 10.078 1.634 0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.844 2.611 2.851 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.658 3.655 2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.161 2.666 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.742 0.160 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.054 0.118 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.485 -0.585 1.571 1.00 0.00 H new ATOM 220 N GLY A 11 9.527 3.906 -0.767 1.00 0.00 N ATOM 221 CA GLY A 11 10.429 4.099 -1.889 1.00 0.00 C ATOM 222 C GLY A 11 11.541 5.080 -1.575 1.00 0.00 C ATOM 223 O GLY A 11 12.657 4.902 -2.106 1.00 0.00 O ATOM 224 OXT GLY A 11 11.296 6.028 -0.799 1.00 0.00 O ATOM 0 H GLY A 11 9.747 4.462 0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.863 3.140 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.863 4.458 -2.749 1.00 0.00 H new TER 228 GLY A 11