USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 ALA N :NH3+ -165:sc= -0.165 (180deg=-0.41) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.368 5.218 1.404 1.00 0.00 N ATOM 2 CA ALA A 1 -2.168 4.507 2.655 1.00 0.00 C ATOM 3 C ALA A 1 -3.328 3.536 2.877 1.00 0.00 C ATOM 4 O ALA A 1 -3.233 2.626 3.700 1.00 0.00 O ATOM 5 CB ALA A 1 -2.025 5.515 3.798 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.481 5.681 1.122 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.657 4.546 0.665 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.110 5.937 1.528 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.250 3.921 2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.875 4.982 4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.169 6.162 3.607 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.929 6.120 3.865 1.00 0.00 H new ATOM 11 N LYS A 2 -4.398 3.761 2.128 1.00 0.00 N ATOM 12 CA LYS A 2 -5.576 2.917 2.231 1.00 0.00 C ATOM 13 C LYS A 2 -5.314 1.592 1.512 1.00 0.00 C ATOM 14 O LYS A 2 -5.944 0.581 1.817 1.00 0.00 O ATOM 15 CB LYS A 2 -6.813 3.659 1.722 1.00 0.00 C ATOM 16 CG LYS A 2 -7.778 3.967 2.868 1.00 0.00 C ATOM 17 CD LYS A 2 -8.727 5.108 2.495 1.00 0.00 C ATOM 18 CE LYS A 2 -9.699 5.409 3.637 1.00 0.00 C ATOM 19 NZ LYS A 2 -10.921 6.064 3.119 1.00 0.00 N ATOM 0 H LYS A 2 -4.473 4.516 1.447 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.783 2.678 3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.511 4.587 1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.319 3.056 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.355 3.075 3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.214 4.236 3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.151 6.002 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.286 4.842 1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.964 4.484 4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.217 6.054 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.570 6.261 3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.665 6.956 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.388 5.435 2.435 1.00 0.00 H new ATOM 32 N PHE A 3 -4.383 1.641 0.571 1.00 0.00 N ATOM 33 CA PHE A 3 -4.029 0.457 -0.195 1.00 0.00 C ATOM 34 C PHE A 3 -3.587 -0.680 0.728 1.00 0.00 C ATOM 35 O PHE A 3 -3.734 -1.853 0.386 1.00 0.00 O ATOM 36 CB PHE A 3 -2.861 0.844 -1.103 1.00 0.00 C ATOM 37 CG PHE A 3 -2.946 0.255 -2.513 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.206 -1.069 -2.681 1.00 0.00 C ATOM 39 CD2 PHE A 3 -2.763 1.055 -3.597 1.00 0.00 C ATOM 40 CE1 PHE A 3 -3.285 -1.616 -3.990 1.00 0.00 C ATOM 41 CE2 PHE A 3 -2.842 0.508 -4.906 1.00 0.00 C ATOM 42 CZ PHE A 3 -3.102 -0.816 -5.074 1.00 0.00 C ATOM 0 H PHE A 3 -3.863 2.482 0.321 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.891 0.112 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.816 1.931 -1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.930 0.517 -0.639 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.352 -1.704 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.557 2.107 -3.463 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.491 -2.668 -4.124 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.696 1.143 -5.767 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.163 -1.232 -6.069 1.00 0.00 H new ATOM 52 N ASP A 4 -3.056 -0.294 1.878 1.00 0.00 N ATOM 53 CA ASP A 4 -2.592 -1.267 2.852 1.00 0.00 C ATOM 54 C ASP A 4 -3.769 -1.711 3.724 1.00 0.00 C ATOM 55 O ASP A 4 -3.729 -2.781 4.328 1.00 0.00 O ATOM 56 CB ASP A 4 -1.527 -0.664 3.769 1.00 0.00 C ATOM 57 CG ASP A 4 -0.102 -0.695 3.213 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.413 0.318 2.717 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.494 -1.836 3.304 1.00 0.00 O ATOM 0 H ASP A 4 -2.937 0.680 2.158 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.165 -2.110 2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.796 0.371 3.981 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.542 -1.199 4.719 1.00 0.00 H new ATOM 65 N LYS A 5 -4.789 -0.866 3.760 1.00 0.00 N ATOM 66 CA LYS A 5 -5.975 -1.158 4.547 1.00 0.00 C ATOM 67 C LYS A 5 -6.810 -2.221 3.829 1.00 0.00 C ATOM 68 O LYS A 5 -7.521 -2.993 4.470 1.00 0.00 O ATOM 69 CB LYS A 5 -6.746 0.128 4.850 1.00 0.00 C ATOM 70 CG LYS A 5 -6.101 0.895 6.007 1.00 0.00 C ATOM 71 CD LYS A 5 -6.956 0.800 7.272 1.00 0.00 C ATOM 72 CE LYS A 5 -8.204 1.676 7.158 1.00 0.00 C ATOM 73 NZ LYS A 5 -9.386 0.967 7.700 1.00 0.00 N ATOM 0 H LYS A 5 -4.819 0.021 3.257 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.697 -1.572 5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.772 0.758 3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.779 -0.114 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.107 0.494 6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.973 1.941 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.249 -0.236 7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.368 1.109 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.052 2.609 7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.377 1.939 6.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.225 1.576 7.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.540 0.089 7.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.224 0.738 8.702 1.00 0.00 H new ATOM 86 N PHE A 6 -6.693 -2.227 2.509 1.00 0.00 N ATOM 87 CA PHE A 6 -7.428 -3.183 1.698 1.00 0.00 C ATOM 88 C PHE A 6 -7.004 -4.616 2.020 1.00 0.00 C ATOM 89 O PHE A 6 -7.820 -5.535 1.971 1.00 0.00 O ATOM 90 CB PHE A 6 -7.091 -2.880 0.236 1.00 0.00 C ATOM 91 CG PHE A 6 -8.135 -2.019 -0.478 1.00 0.00 C ATOM 92 CD1 PHE A 6 -8.120 -0.668 -0.327 1.00 0.00 C ATOM 93 CD2 PHE A 6 -9.076 -2.605 -1.265 1.00 0.00 C ATOM 94 CE1 PHE A 6 -9.088 0.132 -0.989 1.00 0.00 C ATOM 95 CE2 PHE A 6 -10.046 -1.806 -1.927 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.031 -0.455 -1.776 1.00 0.00 C ATOM 0 H PHE A 6 -6.101 -1.586 1.981 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.496 -3.096 1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.127 -2.373 0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.981 -3.821 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.371 -0.203 0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.086 -3.678 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.076 1.205 -0.868 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.795 -2.272 -2.550 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.767 0.153 -2.281 1.00 0.00 H new ATOM 106 N TYR A 7 -5.728 -4.763 2.344 1.00 0.00 N ATOM 107 CA TYR A 7 -5.186 -6.070 2.675 1.00 0.00 C ATOM 108 C TYR A 7 -5.626 -6.508 4.074 1.00 0.00 C ATOM 109 O TYR A 7 -5.696 -7.702 4.361 1.00 0.00 O ATOM 110 CB TYR A 7 -3.664 -5.912 2.658 1.00 0.00 C ATOM 111 CG TYR A 7 -2.914 -7.156 2.177 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.893 -7.472 0.834 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.260 -7.963 3.086 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.187 -8.643 0.381 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.555 -9.133 2.634 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.553 -9.416 1.303 1.00 0.00 C ATOM 117 OH TYR A 7 -0.887 -10.521 0.875 1.00 0.00 O ATOM 0 H TYR A 7 -5.054 -3.999 2.384 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.536 -6.821 1.967 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.403 -5.072 2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.324 -5.661 3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.406 -6.842 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.277 -7.716 4.137 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.162 -8.901 -0.667 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.039 -9.772 3.335 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.481 -10.976 1.642 1.00 0.00 H new ATOM 127 N GLY A 8 -5.909 -5.518 4.906 1.00 0.00 N ATOM 128 CA GLY A 8 -6.341 -5.786 6.268 1.00 0.00 C ATOM 129 C GLY A 8 -7.801 -6.243 6.301 1.00 0.00 C ATOM 130 O GLY A 8 -8.204 -6.979 7.201 1.00 0.00 O ATOM 0 H GLY A 8 -5.848 -4.529 4.664 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.706 -6.554 6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.224 -4.887 6.874 1.00 0.00 H new ATOM 134 N LEU A 9 -8.552 -5.789 5.310 1.00 0.00 N ATOM 135 CA LEU A 9 -9.958 -6.142 5.214 1.00 0.00 C ATOM 136 C LEU A 9 -10.095 -7.480 4.485 1.00 0.00 C ATOM 137 O LEU A 9 -11.113 -8.159 4.613 1.00 0.00 O ATOM 138 CB LEU A 9 -10.754 -5.005 4.568 1.00 0.00 C ATOM 139 CG LEU A 9 -11.203 -3.882 5.506 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.157 -2.769 5.570 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.581 -3.352 5.106 1.00 0.00 C ATOM 0 H LEU A 9 -8.214 -5.179 4.566 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.386 -6.275 6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.147 -4.568 3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.638 -5.431 4.094 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.296 -4.293 6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.502 -1.984 6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.215 -3.176 5.938 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.007 -2.353 4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.876 -2.555 5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.540 -2.962 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.310 -4.161 5.155 1.00 0.00 H new ATOM 153 N MET A 10 -9.056 -7.817 3.735 1.00 0.00 N ATOM 154 CA MET A 10 -9.048 -9.063 2.986 1.00 0.00 C ATOM 155 C MET A 10 -8.888 -10.263 3.919 1.00 0.00 C ATOM 156 O MET A 10 -8.869 -11.407 3.467 1.00 0.00 O ATOM 157 CB MET A 10 -7.899 -9.042 1.976 1.00 0.00 C ATOM 158 CG MET A 10 -8.038 -10.182 0.965 1.00 0.00 C ATOM 159 SD MET A 10 -6.883 -9.952 -0.377 1.00 0.00 S ATOM 160 CE MET A 10 -8.018 -9.564 -1.699 1.00 0.00 C ATOM 0 H MET A 10 -8.215 -7.250 3.630 1.00 0.00 H new ATOM 0 HA MET A 10 -10.000 -9.159 2.465 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.887 -8.086 1.452 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.947 -9.130 2.500 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.853 -11.138 1.455 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.056 -10.214 0.578 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.459 -9.390 -2.619 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.706 -10.397 -1.844 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.583 -8.668 -1.442 1.00 0.00 H new TER 170 MET A 10