USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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+ -172:sc= -0.0941 (180deg=-0.12) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.370 0.304 -0.485 1.00 3.25 N ATOM 2 CA ARG A 1 9.065 -0.822 -1.359 1.00 74.21 C ATOM 3 C ARG A 1 7.663 -0.687 -1.950 1.00 41.41 C ATOM 4 O ARG A 1 7.251 -1.491 -2.784 1.00 14.30 O ATOM 5 CB ARG A 1 9.181 -2.139 -0.590 1.00 24.25 C ATOM 6 CG ARG A 1 10.339 -3.011 -1.047 1.00 33.23 C ATOM 7 CD ARG A 1 11.616 -2.684 -0.288 1.00 45.24 C ATOM 8 NE ARG A 1 12.151 -3.852 0.410 1.00 22.42 N ATOM 9 CZ ARG A 1 13.058 -3.777 1.377 1.00 4.12 C ATOM 10 NH1 ARG A 1 13.529 -2.598 1.760 1.00 14.31 N ATOM 11 NH2 ARG A 1 13.497 -4.883 1.964 1.00 41.41 N ATOM 0 H1 ARG A 1 10.370 0.263 -0.203 1.00 3.25 H new ATOM 0 H2 ARG A 1 9.189 1.195 -0.990 1.00 3.25 H new ATOM 0 H3 ARG A 1 8.769 0.258 0.363 1.00 3.25 H new ATOM 0 HA ARG A 1 9.787 -0.822 -2.175 1.00 74.21 H new ATOM 0 HB2 ARG A 1 9.298 -1.921 0.472 1.00 24.25 H new ATOM 0 HB3 ARG A 1 8.251 -2.697 -0.700 1.00 24.25 H new ATOM 0 HG2 ARG A 1 10.086 -4.061 -0.900 1.00 33.23 H new ATOM 0 HG3 ARG A 1 10.503 -2.870 -2.115 1.00 33.23 H new ATOM 0 HD2 ARG A 1 12.364 -2.303 -0.983 1.00 45.24 H new ATOM 0 HD3 ARG A 1 11.417 -1.891 0.432 1.00 45.24 H new ATOM 0 HE ARG A 1 11.809 -4.774 0.140 1.00 22.42 H new ATOM 0 HH11 ARG A 1 13.195 -1.745 1.312 1.00 14.31 H new ATOM 0 HH12 ARG A 1 14.226 -2.544 2.503 1.00 14.31 H new ATOM 0 HH21 ARG A 1 13.138 -5.792 1.673 1.00 41.41 H new ATOM 0 HH22 ARG A 1 14.194 -4.824 2.707 1.00 41.41 H new ATOM 25 N MET A 2 6.937 0.333 -1.508 1.00 31.30 N ATOM 26 CA MET A 2 5.583 0.574 -1.993 1.00 3.14 C ATOM 27 C MET A 2 5.598 0.994 -3.459 1.00 32.23 C ATOM 28 O MET A 2 4.556 1.020 -4.119 1.00 74.43 O ATOM 29 CB MET A 2 4.899 1.650 -1.149 1.00 3.41 C ATOM 30 CG MET A 2 3.662 1.154 -0.417 1.00 55.14 C ATOM 31 SD MET A 2 3.296 2.119 1.061 1.00 11.11 S ATOM 32 CE MET A 2 3.503 0.877 2.335 1.00 21.10 C ATOM 0 H MET A 2 7.263 1.006 -0.815 1.00 31.30 H new ATOM 0 HA MET A 2 5.022 -0.356 -1.905 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.612 2.036 -0.420 1.00 3.41 H new ATOM 0 HB3 MET A 2 4.620 2.483 -1.794 1.00 3.41 H new ATOM 0 HG2 MET A 2 2.806 1.191 -1.091 1.00 55.14 H new ATOM 0 HG3 MET A 2 3.804 0.110 -0.139 1.00 55.14 H new ATOM 0 HE1 MET A 2 3.310 1.322 3.311 1.00 21.10 H new ATOM 0 HE2 MET A 2 2.803 0.060 2.163 1.00 21.10 H new ATOM 0 HE3 MET A 2 4.523 0.493 2.307 1.00 21.10 H new ATOM 42 N LEU A 3 6.781 1.324 -3.964 1.00 22.31 N ATOM 43 CA LEU A 3 6.930 1.744 -5.354 1.00 71.35 C ATOM 44 C LEU A 3 7.534 0.627 -6.198 1.00 74.20 C ATOM 45 O LEU A 3 7.626 0.739 -7.421 1.00 2.13 O ATOM 46 CB LEU A 3 7.808 2.994 -5.437 1.00 44.15 C ATOM 47 CG LEU A 3 7.079 4.333 -5.338 1.00 5.43 C ATOM 48 CD1 LEU A 3 8.031 5.426 -4.878 1.00 2.01 C ATOM 49 CD2 LEU A 3 6.451 4.700 -6.675 1.00 15.10 C ATOM 0 H LEU A 3 7.651 1.309 -3.432 1.00 22.31 H new ATOM 0 HA LEU A 3 5.940 1.976 -5.747 1.00 71.35 H new ATOM 0 HB2 LEU A 3 8.549 2.947 -4.639 1.00 44.15 H new ATOM 0 HB3 LEU A 3 8.353 2.969 -6.381 1.00 44.15 H new ATOM 0 HG LEU A 3 6.283 4.237 -4.600 1.00 5.43 H new ATOM 0 HD11 LEU A 3 7.494 6.372 -4.813 1.00 2.01 H new ATOM 0 HD12 LEU A 3 8.433 5.169 -3.898 1.00 2.01 H new ATOM 0 HD13 LEU A 3 8.849 5.521 -5.593 1.00 2.01 H new ATOM 0 HD21 LEU A 3 5.936 5.657 -6.585 1.00 15.10 H new ATOM 0 HD22 LEU A 3 7.230 4.777 -7.434 1.00 15.10 H new ATOM 0 HD23 LEU A 3 5.737 3.930 -6.965 1.00 15.10 H new ATOM 61 N LEU A 4 7.944 -0.452 -5.538 1.00 4.24 N ATOM 62 CA LEU A 4 8.537 -1.591 -6.228 1.00 14.15 C ATOM 63 C LEU A 4 7.581 -2.779 -6.239 1.00 1.42 C ATOM 64 O LEU A 4 7.707 -3.686 -7.064 1.00 3.24 O ATOM 65 CB LEU A 4 9.854 -1.988 -5.559 1.00 30.54 C ATOM 66 CG LEU A 4 10.771 -0.837 -5.145 1.00 62.44 C ATOM 67 CD1 LEU A 4 12.070 -1.371 -4.562 1.00 50.14 C ATOM 68 CD2 LEU A 4 11.052 0.074 -6.331 1.00 3.25 C ATOM 0 H LEU A 4 7.876 -0.561 -4.526 1.00 4.24 H new ATOM 0 HA LEU A 4 8.734 -1.297 -7.259 1.00 14.15 H new ATOM 0 HB2 LEU A 4 9.624 -2.579 -4.673 1.00 30.54 H new ATOM 0 HB3 LEU A 4 10.404 -2.636 -6.241 1.00 30.54 H new ATOM 0 HG LEU A 4 10.265 -0.254 -4.376 1.00 62.44 H new ATOM 0 HD11 LEU A 4 12.709 -0.537 -4.273 1.00 50.14 H new ATOM 0 HD12 LEU A 4 11.852 -1.981 -3.686 1.00 50.14 H new ATOM 0 HD13 LEU A 4 12.581 -1.978 -5.309 1.00 50.14 H new ATOM 0 HD21 LEU A 4 11.706 0.888 -6.018 1.00 3.25 H new ATOM 0 HD22 LEU A 4 11.537 -0.498 -7.122 1.00 3.25 H new ATOM 0 HD23 LEU A 4 10.114 0.486 -6.704 1.00 3.25 H new ATOM 80 N THR A 5 6.621 -2.770 -5.320 1.00 72.32 N ATOM 81 CA THR A 5 5.642 -3.844 -5.224 1.00 1.25 C ATOM 82 C THR A 5 4.634 -3.774 -6.365 1.00 31.42 C ATOM 83 O THR A 5 4.479 -4.713 -7.146 1.00 23.20 O ATOM 84 CB THR A 5 4.886 -3.797 -3.883 1.00 75.33 C ATOM 85 OG1 THR A 5 5.587 -4.564 -2.897 1.00 23.11 O ATOM 86 CG2 THR A 5 3.472 -4.337 -4.040 1.00 41.43 C ATOM 0 H THR A 5 6.501 -2.028 -4.630 1.00 72.32 H new ATOM 0 HA THR A 5 6.195 -4.781 -5.289 1.00 1.25 H new ATOM 0 HB THR A 5 4.828 -2.757 -3.561 1.00 75.33 H new ATOM 0 HG1 THR A 5 5.100 -4.527 -2.047 1.00 23.11 H new ATOM 0 HG21 THR A 5 2.957 -4.294 -3.080 1.00 41.43 H new ATOM 0 HG22 THR A 5 2.931 -3.734 -4.769 1.00 41.43 H new ATOM 0 HG23 THR A 5 3.513 -5.371 -4.383 1.00 41.43 H new ATOM 94 N PRO A 6 3.933 -2.636 -6.467 1.00 1.53 N ATOM 95 CA PRO A 6 2.929 -2.415 -7.512 1.00 21.21 C ATOM 96 C PRO A 6 3.553 -2.269 -8.895 1.00 64.41 C ATOM 97 O PRO A 6 2.900 -2.509 -9.911 1.00 40.14 O ATOM 98 CB PRO A 6 2.257 -1.106 -7.087 1.00 35.44 C ATOM 99 CG PRO A 6 3.284 -0.400 -6.273 1.00 64.23 C ATOM 100 CD PRO A 6 4.067 -1.475 -5.571 1.00 52.34 C ATOM 0 HA PRO A 6 2.240 -3.255 -7.599 1.00 21.21 H new ATOM 0 HB2 PRO A 6 1.962 -0.513 -7.953 1.00 35.44 H new ATOM 0 HB3 PRO A 6 1.354 -1.295 -6.507 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.933 0.206 -6.905 1.00 64.23 H new ATOM 0 HG3 PRO A 6 2.817 0.274 -5.555 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.110 -1.189 -5.437 1.00 52.34 H new ATOM 0 HD3 PRO A 6 3.664 -1.684 -4.580 1.00 52.34 H new ATOM 108 N LEU A 7 4.822 -1.874 -8.928 1.00 21.35 N ATOM 109 CA LEU A 7 5.535 -1.696 -10.187 1.00 72.14 C ATOM 110 C LEU A 7 6.552 -2.814 -10.400 1.00 45.14 C ATOM 111 O LEU A 7 7.339 -2.779 -11.345 1.00 51.41 O ATOM 112 CB LEU A 7 6.240 -0.339 -10.210 1.00 50.45 C ATOM 113 CG LEU A 7 5.331 0.889 -10.237 1.00 14.24 C ATOM 114 CD1 LEU A 7 5.220 1.503 -8.850 1.00 34.12 C ATOM 115 CD2 LEU A 7 5.848 1.915 -11.236 1.00 4.22 C ATOM 0 H LEU A 7 5.377 -1.671 -8.097 1.00 21.35 H new ATOM 0 HA LEU A 7 4.806 -1.733 -10.997 1.00 72.14 H new ATOM 0 HB2 LEU A 7 6.883 -0.271 -9.332 1.00 50.45 H new ATOM 0 HB3 LEU A 7 6.890 -0.304 -11.084 1.00 50.45 H new ATOM 0 HG LEU A 7 4.337 0.573 -10.553 1.00 14.24 H new ATOM 0 HD11 LEU A 7 4.569 2.376 -8.890 1.00 34.12 H new ATOM 0 HD12 LEU A 7 4.802 0.770 -8.160 1.00 34.12 H new ATOM 0 HD13 LEU A 7 6.209 1.804 -8.505 1.00 34.12 H new ATOM 0 HD21 LEU A 7 5.188 2.782 -11.241 1.00 4.22 H new ATOM 0 HD22 LEU A 7 6.853 2.226 -10.951 1.00 4.22 H new ATOM 0 HD23 LEU A 7 5.874 1.472 -12.232 1.00 4.22 H new ATOM 127 N ALA A 8 6.528 -3.805 -9.514 1.00 64.32 N ATOM 128 CA ALA A 8 7.443 -4.934 -9.607 1.00 74.44 C ATOM 129 C ALA A 8 7.501 -5.479 -11.030 1.00 12.33 C ATOM 130 O ALA A 8 8.577 -5.615 -11.613 1.00 64.31 O ATOM 131 CB ALA A 8 7.029 -6.031 -8.637 1.00 52.52 C ATOM 0 H ALA A 8 5.884 -3.848 -8.724 1.00 64.32 H new ATOM 0 HA ALA A 8 8.440 -4.584 -9.339 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.722 -6.868 -8.718 1.00 52.52 H new ATOM 0 HB2 ALA A 8 7.047 -5.642 -7.619 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.021 -6.369 -8.879 1.00 52.52 H new ATOM 137 N LYS A 9 6.335 -5.792 -11.586 1.00 54.43 N ATOM 138 CA LYS A 9 6.251 -6.323 -12.942 1.00 4.02 C ATOM 139 C LYS A 9 4.801 -6.583 -13.336 1.00 20.15 C ATOM 140 O LYS A 9 4.502 -7.548 -14.039 1.00 15.54 O ATOM 141 CB LYS A 9 7.061 -7.616 -13.057 1.00 2.30 C ATOM 142 CG LYS A 9 6.871 -8.560 -11.882 1.00 2.15 C ATOM 143 CD LYS A 9 8.107 -8.606 -10.998 1.00 3.21 C ATOM 144 CE LYS A 9 8.271 -9.968 -10.341 1.00 31.04 C ATOM 145 NZ LYS A 9 7.684 -9.998 -8.973 1.00 51.11 N ATOM 0 H LYS A 9 5.435 -5.687 -11.118 1.00 54.43 H new ATOM 0 HA LYS A 9 6.666 -5.579 -13.622 1.00 4.02 H new ATOM 0 HB2 LYS A 9 6.779 -8.131 -13.975 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.118 -7.366 -13.144 1.00 2.30 H new ATOM 0 HG2 LYS A 9 6.012 -8.240 -11.292 1.00 2.15 H new ATOM 0 HG3 LYS A 9 6.649 -9.561 -12.251 1.00 2.15 H new ATOM 0 HD2 LYS A 9 8.991 -8.380 -11.594 1.00 3.21 H new ATOM 0 HD3 LYS A 9 8.035 -7.836 -10.230 1.00 3.21 H new ATOM 0 HE2 LYS A 9 7.793 -10.729 -10.958 1.00 31.04 H new ATOM 0 HE3 LYS A 9 9.330 -10.220 -10.287 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 7.816 -10.943 -8.559 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 8.157 -9.290 -8.377 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 6.668 -9.782 -9.026 1.00 51.11 H new ATOM 159 N ILE A 10 3.904 -5.715 -12.879 1.00 15.11 N ATOM 160 CA ILE A 10 2.486 -5.850 -13.187 1.00 22.21 C ATOM 161 C ILE A 10 1.937 -4.575 -13.819 1.00 11.20 C ATOM 162 O ILE A 10 0.725 -4.351 -13.835 1.00 24.21 O ATOM 163 CB ILE A 10 1.665 -6.179 -11.926 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.656 -4.985 -10.970 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.228 -7.414 -11.236 1.00 53.45 C ATOM 166 CD1 ILE A 10 1.764 -5.376 -9.513 1.00 5.43 C ATOM 0 H ILE A 10 4.134 -4.911 -12.295 1.00 15.11 H new ATOM 0 HA ILE A 10 2.394 -6.673 -13.896 1.00 22.21 H new ATOM 0 HB ILE A 10 0.638 -6.389 -12.223 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.484 -4.322 -11.222 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.737 -4.418 -11.118 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.638 -7.635 -10.346 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.187 -8.263 -11.919 1.00 53.45 H new ATOM 0 HG23 ILE A 10 3.263 -7.230 -10.948 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.751 -4.479 -8.894 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.922 -6.014 -9.244 1.00 5.43 H new ATOM 0 HD13 ILE A 10 2.696 -5.917 -9.350 1.00 5.43 H new ATOM 178 N ILE A 11 2.834 -3.745 -14.338 1.00 45.23 N ATOM 179 CA ILE A 11 2.438 -2.494 -14.974 1.00 65.15 C ATOM 180 C ILE A 11 3.190 -2.281 -16.285 1.00 2.31 C ATOM 181 O ILE A 11 3.077 -1.230 -16.913 1.00 14.04 O ATOM 182 CB ILE A 11 2.691 -1.288 -14.049 1.00 11.33 C ATOM 183 CG1 ILE A 11 4.152 -0.843 -14.144 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.329 -1.638 -12.613 1.00 10.44 C ATOM 185 CD1 ILE A 11 5.140 -1.941 -13.820 1.00 14.32 C ATOM 0 H ILE A 11 3.840 -3.915 -14.331 1.00 45.23 H new ATOM 0 HA ILE A 11 1.370 -2.568 -15.178 1.00 65.15 H new ATOM 0 HB ILE A 11 2.058 -0.461 -14.371 1.00 11.33 H new ATOM 0 HG12 ILE A 11 4.347 -0.476 -15.152 1.00 72.33 H new ATOM 0 HG13 ILE A 11 4.314 -0.007 -13.463 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.513 -0.776 -11.971 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.275 -1.912 -12.560 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.939 -2.477 -12.278 1.00 10.44 H new ATOM 0 HD11 ILE A 11 6.155 -1.554 -13.908 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.972 -2.293 -12.802 1.00 14.32 H new ATOM 0 HD13 ILE A 11 5.006 -2.769 -14.517 1.00 14.32 H new ATOM 197 N ALA A 12 3.956 -3.288 -16.690 1.00 34.21 N ATOM 198 CA ALA A 12 4.723 -3.214 -17.927 1.00 21.10 C ATOM 199 C ALA A 12 5.486 -4.510 -18.180 1.00 61.51 C ATOM 200 O ALA A 12 6.573 -4.500 -18.758 1.00 63.12 O ATOM 201 CB ALA A 12 5.683 -2.035 -17.883 1.00 72.21 C ATOM 0 H ALA A 12 4.062 -4.165 -16.180 1.00 34.21 H new ATOM 0 HA ALA A 12 4.023 -3.069 -18.750 1.00 21.10 H new ATOM 0 HB1 ALA A 12 6.249 -1.992 -18.813 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.119 -1.111 -17.759 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.370 -2.156 -17.045 1.00 72.21 H new