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+ 180:sc= 0 (180deg=0) 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+ -170:sc=-0.00831 (180deg=-0.132) USER MOD Single : A 9 LYS NZ :NH3+ -148:sc= -2.92! (180deg=-5.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.850 3.969 5.727 1.00 0.00 N ATOM 2 CA ARG A 1 -4.401 2.760 5.061 1.00 0.00 C ATOM 3 C ARG A 1 -5.870 2.948 4.699 1.00 0.00 C ATOM 4 O ARG A 1 -6.654 3.474 5.490 1.00 0.00 O ATOM 5 CB ARG A 1 -4.238 1.563 6.003 1.00 0.00 C ATOM 6 CG ARG A 1 -4.820 0.269 5.452 1.00 0.00 C ATOM 7 CD ARG A 1 -4.635 -0.886 6.426 1.00 0.00 C ATOM 8 NE ARG A 1 -5.238 -2.125 5.937 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.836 -2.766 4.842 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.819 -2.301 4.129 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.449 -3.879 4.463 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.849 3.811 5.961 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.931 4.785 5.087 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.384 4.159 6.599 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.855 2.585 4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.178 1.416 6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.719 1.792 6.954 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.882 0.405 5.245 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.339 0.027 4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.571 -1.046 6.599 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.078 -0.623 7.387 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.014 -2.522 6.467 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.341 -1.448 4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.515 -2.796 3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.228 -4.244 5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.141 -4.370 3.624 1.00 0.00 H new ATOM 27 N ARG A 2 -6.232 2.506 3.500 1.00 0.00 N ATOM 28 CA ARG A 2 -7.605 2.613 3.024 1.00 0.00 C ATOM 29 C ARG A 2 -7.803 1.753 1.779 1.00 0.00 C ATOM 30 O ARG A 2 -8.534 2.123 0.859 1.00 0.00 O ATOM 31 CB ARG A 2 -7.968 4.074 2.723 1.00 0.00 C ATOM 32 CG ARG A 2 -7.183 4.697 1.575 1.00 0.00 C ATOM 33 CD ARG A 2 -5.711 4.878 1.916 1.00 0.00 C ATOM 34 NE ARG A 2 -4.967 5.496 0.820 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.195 6.728 0.371 1.00 0.00 C ATOM 36 NH1 ARG A 2 -6.120 7.489 0.944 1.00 0.00 N ATOM 37 NH2 ARG A 2 -4.493 7.203 -0.648 1.00 0.00 N ATOM 0 H ARG A 2 -5.591 2.069 2.838 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.267 2.252 3.811 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.032 4.131 2.492 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.805 4.668 3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.274 4.067 0.691 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.617 5.664 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.619 5.495 2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.272 3.909 2.151 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.230 4.951 0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.659 7.130 1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.291 8.433 0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.778 6.624 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.668 8.147 -0.992 1.00 0.00 H new ATOM 51 N TRP A 3 -7.147 0.595 1.769 1.00 0.00 N ATOM 52 CA TRP A 3 -7.238 -0.339 0.652 1.00 0.00 C ATOM 53 C TRP A 3 -6.517 -1.650 0.980 1.00 0.00 C ATOM 54 O TRP A 3 -6.644 -2.170 2.088 1.00 0.00 O ATOM 55 CB TRP A 3 -6.670 0.286 -0.632 1.00 0.00 C ATOM 56 CG TRP A 3 -5.289 0.845 -0.500 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.477 0.820 0.598 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.546 1.491 -1.535 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.282 1.429 0.310 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.300 1.844 -0.994 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.817 1.810 -2.868 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.328 2.498 -1.736 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.848 2.458 -3.608 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.615 2.795 -3.040 1.00 0.00 C ATOM 0 H TRP A 3 -6.543 0.280 2.528 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.292 -0.562 0.484 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.667 -0.470 -1.417 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.339 1.082 -0.959 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.737 0.385 1.552 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.507 1.552 0.961 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.768 1.554 -3.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.377 2.764 -1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.045 2.708 -4.640 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.875 3.300 -3.643 1.00 0.00 H new ATOM 75 N GLN A 4 -5.771 -2.187 0.014 1.00 0.00 N ATOM 76 CA GLN A 4 -5.050 -3.441 0.215 1.00 0.00 C ATOM 77 C GLN A 4 -3.703 -3.427 -0.501 1.00 0.00 C ATOM 78 O GLN A 4 -3.394 -4.325 -1.287 1.00 0.00 O ATOM 79 CB GLN A 4 -5.892 -4.617 -0.279 1.00 0.00 C ATOM 80 CG GLN A 4 -7.244 -4.712 0.402 1.00 0.00 C ATOM 81 CD GLN A 4 -8.035 -5.930 -0.034 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.587 -7.065 0.126 1.00 0.00 O ATOM 83 NE2 GLN A 4 -9.220 -5.700 -0.587 1.00 0.00 N ATOM 0 H GLN A 4 -5.651 -1.774 -0.911 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.864 -3.554 1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -6.040 -4.523 -1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.343 -5.544 -0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.101 -4.745 1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.820 -3.813 0.184 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.553 -4.742 -0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.798 -6.481 -0.898 1.00 0.00 H new ATOM 92 N TRP A 5 -2.904 -2.405 -0.219 1.00 0.00 N ATOM 93 CA TRP A 5 -1.583 -2.264 -0.822 1.00 0.00 C ATOM 94 C TRP A 5 -0.646 -3.379 -0.343 1.00 0.00 C ATOM 95 O TRP A 5 -1.081 -4.507 -0.108 1.00 0.00 O ATOM 96 CB TRP A 5 -1.002 -0.892 -0.469 1.00 0.00 C ATOM 97 CG TRP A 5 -0.808 -0.685 1.006 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.775 -0.681 1.970 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.431 -0.438 1.680 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.213 -0.455 3.202 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.140 -0.301 3.050 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.758 -0.323 1.257 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.130 -0.054 4.000 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.737 -0.078 2.200 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.419 0.054 3.557 1.00 0.00 C ATOM 0 H TRP A 5 -3.150 -1.656 0.428 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.679 -2.346 -1.905 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.044 -0.771 -0.974 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.664 -0.116 -0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.829 -0.833 1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.720 -0.409 4.086 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.013 -0.424 0.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.888 0.048 5.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.766 0.013 1.885 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.208 0.245 4.269 1.00 0.00 H new ATOM 116 N ARG A 6 0.639 -3.056 -0.188 1.00 0.00 N ATOM 117 CA ARG A 6 1.624 -4.031 0.274 1.00 0.00 C ATOM 118 C ARG A 6 2.964 -3.361 0.566 1.00 0.00 C ATOM 119 O ARG A 6 3.525 -3.524 1.650 1.00 0.00 O ATOM 120 CB ARG A 6 1.813 -5.148 -0.759 1.00 0.00 C ATOM 121 CG ARG A 6 2.254 -4.661 -2.129 1.00 0.00 C ATOM 122 CD ARG A 6 2.511 -5.824 -3.074 1.00 0.00 C ATOM 123 NE ARG A 6 3.015 -5.380 -4.370 1.00 0.00 N ATOM 124 CZ ARG A 6 3.333 -6.208 -5.362 1.00 0.00 C ATOM 125 NH1 ARG A 6 3.195 -7.519 -5.207 1.00 0.00 N ATOM 126 NH2 ARG A 6 3.791 -5.727 -6.509 1.00 0.00 N ATOM 0 H ARG A 6 1.020 -2.129 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 6 1.246 -4.468 1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.552 -5.855 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.875 -5.693 -0.864 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.487 -4.011 -2.550 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.160 -4.063 -2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.230 -6.506 -2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.587 -6.384 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 6 3.130 -4.378 -4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.844 -7.894 -4.326 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.440 -8.151 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.900 -4.720 -6.633 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.034 -6.363 -7.268 1.00 0.00 H new ATOM 140 N MET A 7 3.466 -2.603 -0.404 1.00 0.00 N ATOM 141 CA MET A 7 4.738 -1.902 -0.254 1.00 0.00 C ATOM 142 C MET A 7 5.016 -1.003 -1.453 1.00 0.00 C ATOM 143 O MET A 7 6.170 -0.708 -1.765 1.00 0.00 O ATOM 144 CB MET A 7 5.881 -2.904 -0.084 1.00 0.00 C ATOM 145 CG MET A 7 5.947 -3.943 -1.192 1.00 0.00 C ATOM 146 SD MET A 7 7.290 -5.123 -0.963 1.00 0.00 S ATOM 147 CE MET A 7 7.059 -6.177 -2.393 1.00 0.00 C ATOM 0 H MET A 7 3.010 -2.458 -1.305 1.00 0.00 H new ATOM 0 HA MET A 7 4.671 -1.278 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.826 -2.362 -0.048 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.768 -3.412 0.874 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.000 -4.481 -1.236 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.072 -3.439 -2.150 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.817 -6.960 -2.394 1.00 0.00 H new ATOM 0 HE2 MET A 7 6.068 -6.630 -2.355 1.00 0.00 H new ATOM 0 HE3 MET A 7 7.151 -5.582 -3.302 1.00 0.00 H new ATOM 157 N LYS A 8 3.954 -0.557 -2.115 1.00 0.00 N ATOM 158 CA LYS A 8 4.089 0.324 -3.267 1.00 0.00 C ATOM 159 C LYS A 8 4.280 1.762 -2.807 1.00 0.00 C ATOM 160 O LYS A 8 5.040 2.525 -3.406 1.00 0.00 O ATOM 161 CB LYS A 8 2.866 0.214 -4.180 1.00 0.00 C ATOM 162 CG LYS A 8 2.676 -1.171 -4.787 1.00 0.00 C ATOM 163 CD LYS A 8 3.901 -1.615 -5.579 1.00 0.00 C ATOM 164 CE LYS A 8 4.215 -0.660 -6.721 1.00 0.00 C ATOM 165 NZ LYS A 8 3.094 -0.569 -7.697 1.00 0.00 N ATOM 0 H LYS A 8 2.991 -0.791 -1.873 1.00 0.00 H new ATOM 0 HA LYS A 8 4.967 0.017 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.974 0.477 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.957 0.944 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.475 -1.891 -3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.803 -1.165 -5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.761 -1.679 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.732 -2.615 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.426 0.330 -6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.117 -0.993 -7.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.409 -0.047 -8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.797 -1.526 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.293 -0.070 -7.260 1.00 0.00 H new ATOM 179 N LYS A 9 3.587 2.116 -1.729 1.00 0.00 N ATOM 180 CA LYS A 9 3.672 3.458 -1.164 1.00 0.00 C ATOM 181 C LYS A 9 5.119 3.801 -0.829 1.00 0.00 C ATOM 182 O LYS A 9 5.556 4.940 -1.003 1.00 0.00 O ATOM 183 CB LYS A 9 2.804 3.555 0.093 1.00 0.00 C ATOM 184 CG LYS A 9 1.348 3.184 -0.147 1.00 0.00 C ATOM 185 CD LYS A 9 0.530 3.214 1.138 1.00 0.00 C ATOM 186 CE LYS A 9 0.290 4.634 1.631 1.00 0.00 C ATOM 187 NZ LYS A 9 1.547 5.304 2.065 1.00 0.00 N ATOM 0 H LYS A 9 2.958 1.489 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 9 3.306 4.172 -1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.216 2.901 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.853 4.572 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.913 3.874 -0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.296 2.188 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.428 2.723 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.048 2.645 1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.174 5.218 0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.413 4.613 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.338 5.965 2.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.226 4.588 2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.956 5.827 1.264 1.00 0.00 H new ATOM 201 N LEU A 10 5.857 2.804 -0.350 1.00 0.00 N ATOM 202 CA LEU A 10 7.259 2.985 0.008 1.00 0.00 C ATOM 203 C LEU A 10 8.075 3.442 -1.193 1.00 0.00 C ATOM 204 O LEU A 10 7.963 2.879 -2.283 1.00 0.00 O ATOM 205 CB LEU A 10 7.843 1.685 0.567 1.00 0.00 C ATOM 206 CG LEU A 10 7.449 1.351 1.995 1.00 0.00 C ATOM 207 CD1 LEU A 10 5.949 1.120 2.110 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.220 0.137 2.489 1.00 0.00 C ATOM 0 H LEU A 10 5.505 1.858 -0.201 1.00 0.00 H new ATOM 0 HA LEU A 10 7.309 3.757 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.535 0.862 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.930 1.743 0.513 1.00 0.00 H new ATOM 0 HG LEU A 10 7.705 2.203 2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.696 0.883 3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.418 2.021 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.658 0.291 1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.926 -0.089 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.999 -0.719 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.289 0.347 2.456 1.00 0.00 H new ATOM 220 N GLY A 11 8.900 4.462 -0.986 1.00 0.00 N ATOM 221 CA GLY A 11 9.727 4.976 -2.060 1.00 0.00 C ATOM 222 C GLY A 11 10.606 6.129 -1.618 1.00 0.00 C ATOM 223 O GLY A 11 10.129 6.971 -0.829 1.00 0.00 O ATOM 224 OXT GLY A 11 11.772 6.190 -2.061 1.00 0.00 O ATOM 0 H GLY A 11 9.010 4.942 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.355 4.173 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.088 5.304 -2.880 1.00 0.00 H new TER 228 GLY A 11