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+ -175:sc= -0.13 (180deg=-0.268) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -82:sc= 0.279 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.396 -7.165 1.340 1.00 3.25 N ATOM 2 CA ARG A 1 4.394 -6.420 0.581 1.00 74.21 C ATOM 3 C ARG A 1 5.038 -7.303 -0.483 1.00 41.41 C ATOM 4 O ARG A 1 5.680 -6.807 -1.410 1.00 14.30 O ATOM 5 CB ARG A 1 5.469 -5.865 1.518 1.00 24.25 C ATOM 6 CG ARG A 1 5.866 -4.432 1.207 1.00 33.23 C ATOM 7 CD ARG A 1 6.938 -3.931 2.164 1.00 45.24 C ATOM 8 NE ARG A 1 7.471 -2.633 1.758 1.00 22.42 N ATOM 9 CZ ARG A 1 8.498 -2.042 2.357 1.00 4.12 C ATOM 10 NH1 ARG A 1 9.101 -2.629 3.382 1.00 14.31 N ATOM 11 NH2 ARG A 1 8.926 -0.861 1.930 1.00 41.41 N ATOM 0 H1 ARG A 1 2.912 -6.524 2.000 1.00 3.25 H new ATOM 0 H2 ARG A 1 2.701 -7.579 0.687 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.863 -7.925 1.875 1.00 3.25 H new ATOM 0 HA ARG A 1 3.891 -5.590 0.084 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.107 -5.918 2.545 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.353 -6.499 1.459 1.00 24.25 H new ATOM 0 HG2 ARG A 1 6.233 -4.369 0.183 1.00 33.23 H new ATOM 0 HG3 ARG A 1 4.989 -3.788 1.272 1.00 33.23 H new ATOM 0 HD2 ARG A 1 6.520 -3.853 3.168 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.749 -4.657 2.212 1.00 45.24 H new ATOM 0 HE ARG A 1 7.030 -2.155 0.972 1.00 22.42 H new ATOM 0 HH11 ARG A 1 8.776 -3.538 3.713 1.00 14.31 H new ATOM 0 HH12 ARG A 1 9.890 -2.172 3.840 1.00 14.31 H new ATOM 0 HH21 ARG A 1 8.466 -0.407 1.141 1.00 41.41 H new ATOM 0 HH22 ARG A 1 9.715 -0.407 2.391 1.00 41.41 H new ATOM 25 N MET A 2 4.864 -8.613 -0.343 1.00 31.30 N ATOM 26 CA MET A 2 5.428 -9.564 -1.293 1.00 3.14 C ATOM 27 C MET A 2 4.512 -9.736 -2.501 1.00 32.23 C ATOM 28 O MET A 2 4.770 -10.562 -3.377 1.00 74.43 O ATOM 29 CB MET A 2 5.658 -10.917 -0.617 1.00 3.41 C ATOM 30 CG MET A 2 7.125 -11.229 -0.365 1.00 55.14 C ATOM 31 SD MET A 2 7.473 -12.998 -0.396 1.00 11.11 S ATOM 32 CE MET A 2 8.532 -13.160 1.041 1.00 21.10 C ATOM 0 H MET A 2 4.337 -9.040 0.419 1.00 31.30 H new ATOM 0 HA MET A 2 6.384 -9.170 -1.638 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.123 -10.935 0.332 1.00 3.41 H new ATOM 0 HB3 MET A 2 5.230 -11.703 -1.240 1.00 3.41 H new ATOM 0 HG2 MET A 2 7.734 -10.730 -1.119 1.00 55.14 H new ATOM 0 HG3 MET A 2 7.418 -10.822 0.603 1.00 55.14 H new ATOM 0 HE1 MET A 2 8.832 -14.202 1.156 1.00 21.10 H new ATOM 0 HE2 MET A 2 9.418 -12.539 0.912 1.00 21.10 H new ATOM 0 HE3 MET A 2 7.990 -12.838 1.930 1.00 21.10 H new ATOM 42 N LEU A 3 3.441 -8.951 -2.540 1.00 22.31 N ATOM 43 CA LEU A 3 2.485 -9.016 -3.640 1.00 71.35 C ATOM 44 C LEU A 3 2.500 -7.725 -4.452 1.00 74.20 C ATOM 45 O LEU A 3 1.844 -7.623 -5.490 1.00 2.13 O ATOM 46 CB LEU A 3 1.076 -9.278 -3.104 1.00 44.15 C ATOM 47 CG LEU A 3 0.388 -10.544 -3.614 1.00 5.43 C ATOM 48 CD1 LEU A 3 -0.917 -10.780 -2.868 1.00 2.01 C ATOM 49 CD2 LEU A 3 0.138 -10.449 -5.112 1.00 15.10 C ATOM 0 H LEU A 3 3.213 -8.262 -1.823 1.00 22.31 H new ATOM 0 HA LEU A 3 2.777 -9.838 -4.293 1.00 71.35 H new ATOM 0 HB2 LEU A 3 1.127 -9.329 -2.016 1.00 44.15 H new ATOM 0 HB3 LEU A 3 0.449 -8.422 -3.354 1.00 44.15 H new ATOM 0 HG LEU A 3 1.047 -11.392 -3.429 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -1.393 -11.686 -3.245 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.712 -10.893 -1.803 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -1.582 -9.930 -3.021 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -0.352 -11.359 -5.457 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -0.501 -9.591 -5.321 1.00 15.10 H new ATOM 0 HD23 LEU A 3 1.088 -10.329 -5.633 1.00 15.10 H new ATOM 61 N LEU A 4 3.255 -6.741 -3.975 1.00 4.24 N ATOM 62 CA LEU A 4 3.358 -5.457 -4.657 1.00 14.15 C ATOM 63 C LEU A 4 4.747 -5.269 -5.259 1.00 1.42 C ATOM 64 O LEU A 4 4.927 -4.510 -6.212 1.00 3.24 O ATOM 65 CB LEU A 4 3.052 -4.315 -3.686 1.00 30.54 C ATOM 66 CG LEU A 4 3.245 -4.626 -2.202 1.00 62.44 C ATOM 67 CD1 LEU A 4 3.581 -3.360 -1.429 1.00 50.14 C ATOM 68 CD2 LEU A 4 2.000 -5.288 -1.630 1.00 3.25 C ATOM 0 H LEU A 4 3.805 -6.809 -3.118 1.00 4.24 H new ATOM 0 HA LEU A 4 2.627 -5.444 -5.466 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.685 -3.466 -3.944 1.00 30.54 H new ATOM 0 HB3 LEU A 4 2.020 -4.001 -3.840 1.00 30.54 H new ATOM 0 HG LEU A 4 4.080 -5.319 -2.102 1.00 62.44 H new ATOM 0 HD11 LEU A 4 3.715 -3.602 -0.375 1.00 50.14 H new ATOM 0 HD12 LEU A 4 4.501 -2.928 -1.821 1.00 50.14 H new ATOM 0 HD13 LEU A 4 2.768 -2.642 -1.536 1.00 50.14 H new ATOM 0 HD21 LEU A 4 2.155 -5.502 -0.573 1.00 3.25 H new ATOM 0 HD22 LEU A 4 1.147 -4.619 -1.743 1.00 3.25 H new ATOM 0 HD23 LEU A 4 1.805 -6.218 -2.164 1.00 3.25 H new ATOM 80 N THR A 5 5.729 -5.968 -4.697 1.00 72.32 N ATOM 81 CA THR A 5 7.101 -5.881 -5.178 1.00 1.25 C ATOM 82 C THR A 5 7.239 -6.501 -6.564 1.00 31.42 C ATOM 83 O THR A 5 7.632 -5.843 -7.528 1.00 23.20 O ATOM 84 CB THR A 5 8.080 -6.581 -4.216 1.00 75.33 C ATOM 85 OG1 THR A 5 7.351 -7.306 -3.218 1.00 23.11 O ATOM 86 CG2 THR A 5 8.998 -5.570 -3.547 1.00 41.43 C ATOM 0 H THR A 5 5.598 -6.601 -3.908 1.00 72.32 H new ATOM 0 HA THR A 5 7.350 -4.821 -5.230 1.00 1.25 H new ATOM 0 HB THR A 5 8.691 -7.274 -4.795 1.00 75.33 H new ATOM 0 HG1 THR A 5 7.076 -6.693 -2.504 1.00 23.11 H new ATOM 0 HG21 THR A 5 9.680 -6.088 -2.873 1.00 41.43 H new ATOM 0 HG22 THR A 5 9.572 -5.041 -4.308 1.00 41.43 H new ATOM 0 HG23 THR A 5 8.401 -4.855 -2.981 1.00 41.43 H new ATOM 94 N PRO A 6 6.907 -7.796 -6.670 1.00 1.53 N ATOM 95 CA PRO A 6 6.984 -8.532 -7.935 1.00 21.21 C ATOM 96 C PRO A 6 5.926 -8.079 -8.936 1.00 64.41 C ATOM 97 O PRO A 6 6.108 -8.207 -10.147 1.00 40.14 O ATOM 98 CB PRO A 6 6.737 -9.984 -7.517 1.00 35.44 C ATOM 99 CG PRO A 6 5.948 -9.885 -6.257 1.00 64.23 C ATOM 100 CD PRO A 6 6.430 -8.641 -5.562 1.00 52.34 C ATOM 0 HA PRO A 6 7.938 -8.375 -8.439 1.00 21.21 H new ATOM 0 HB2 PRO A 6 6.189 -10.530 -8.285 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.675 -10.515 -7.356 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.881 -9.825 -6.469 1.00 64.23 H new ATOM 0 HG3 PRO A 6 6.100 -10.765 -5.632 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.629 -8.157 -5.003 1.00 52.34 H new ATOM 0 HD3 PRO A 6 7.227 -8.860 -4.852 1.00 52.34 H new ATOM 108 N LEU A 7 4.822 -7.548 -8.422 1.00 21.35 N ATOM 109 CA LEU A 7 3.736 -7.074 -9.271 1.00 72.14 C ATOM 110 C LEU A 7 3.965 -5.626 -9.693 1.00 45.14 C ATOM 111 O LEU A 7 3.382 -5.154 -10.669 1.00 51.41 O ATOM 112 CB LEU A 7 2.399 -7.196 -8.537 1.00 50.45 C ATOM 113 CG LEU A 7 1.219 -6.451 -9.162 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.050 -7.285 -9.071 1.00 34.12 C ATOM 115 CD2 LEU A 7 1.021 -5.103 -8.485 1.00 4.22 C ATOM 0 H LEU A 7 4.656 -7.435 -7.422 1.00 21.35 H new ATOM 0 HA LEU A 7 3.712 -7.695 -10.167 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.140 -8.253 -8.468 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.533 -6.834 -7.518 1.00 50.45 H new ATOM 0 HG LEU A 7 1.441 -6.279 -10.215 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.878 -6.738 -9.521 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.094 -8.226 -9.602 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.277 -7.490 -8.025 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.177 -4.587 -8.942 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.822 -5.254 -7.424 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.922 -4.501 -8.603 1.00 4.22 H new ATOM 127 N ALA A 8 4.820 -4.928 -8.953 1.00 64.32 N ATOM 128 CA ALA A 8 5.131 -3.536 -9.253 1.00 74.44 C ATOM 129 C ALA A 8 5.554 -3.369 -10.708 1.00 12.33 C ATOM 130 O ALA A 8 5.365 -2.308 -11.304 1.00 64.31 O ATOM 131 CB ALA A 8 6.220 -3.025 -8.322 1.00 52.52 C ATOM 0 H ALA A 8 5.310 -5.304 -8.141 1.00 64.32 H new ATOM 0 HA ALA A 8 4.228 -2.946 -9.095 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.442 -1.984 -8.558 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.880 -3.098 -7.289 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.120 -3.626 -8.451 1.00 52.52 H new ATOM 137 N LYS A 9 6.130 -4.423 -11.277 1.00 54.43 N ATOM 138 CA LYS A 9 6.581 -4.395 -12.662 1.00 4.02 C ATOM 139 C LYS A 9 5.655 -5.218 -13.553 1.00 20.15 C ATOM 140 O LYS A 9 5.458 -4.895 -14.725 1.00 15.54 O ATOM 141 CB LYS A 9 8.012 -4.929 -12.766 1.00 2.30 C ATOM 142 CG LYS A 9 8.976 -4.277 -11.790 1.00 2.15 C ATOM 143 CD LYS A 9 10.307 -5.009 -11.748 1.00 3.21 C ATOM 144 CE LYS A 9 11.430 -4.155 -12.317 1.00 31.04 C ATOM 145 NZ LYS A 9 12.264 -3.549 -11.243 1.00 51.11 N ATOM 0 H LYS A 9 6.295 -5.308 -10.798 1.00 54.43 H new ATOM 0 HA LYS A 9 6.560 -3.360 -13.003 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.003 -6.005 -12.591 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.376 -4.774 -13.782 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.140 -3.239 -12.078 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.534 -4.266 -10.794 1.00 2.15 H new ATOM 0 HD2 LYS A 9 10.541 -5.282 -10.719 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.231 -5.937 -12.314 1.00 3.21 H new ATOM 0 HE2 LYS A 9 12.059 -4.766 -12.964 1.00 31.04 H new ATOM 0 HE3 LYS A 9 11.007 -3.365 -12.938 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 13.018 -2.975 -11.671 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 11.669 -2.945 -10.640 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 12.689 -4.303 -10.666 1.00 51.11 H new ATOM 159 N ILE A 10 5.088 -6.279 -12.988 1.00 15.11 N ATOM 160 CA ILE A 10 4.181 -7.144 -13.731 1.00 22.21 C ATOM 161 C ILE A 10 3.074 -6.337 -14.401 1.00 11.20 C ATOM 162 O ILE A 10 2.519 -6.750 -15.419 1.00 24.21 O ATOM 163 CB ILE A 10 3.543 -8.208 -12.817 1.00 31.23 C ATOM 164 CG1 ILE A 10 3.388 -9.531 -13.570 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.196 -7.724 -12.302 1.00 53.45 C ATOM 166 CD1 ILE A 10 4.706 -10.181 -13.926 1.00 5.43 C ATOM 0 H ILE A 10 5.241 -6.560 -12.019 1.00 15.11 H new ATOM 0 HA ILE A 10 4.777 -7.642 -14.496 1.00 22.21 H new ATOM 0 HB ILE A 10 4.199 -8.373 -11.962 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.805 -10.221 -12.960 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.820 -9.355 -14.484 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.758 -8.486 -11.658 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.333 -6.804 -11.734 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.531 -7.535 -13.145 1.00 53.45 H new ATOM 0 HD11 ILE A 10 4.520 -11.114 -14.458 1.00 5.43 H new ATOM 0 HD12 ILE A 10 5.283 -9.510 -14.562 1.00 5.43 H new ATOM 0 HD13 ILE A 10 5.267 -10.389 -13.015 1.00 5.43 H new ATOM 178 N ILE A 11 2.759 -5.183 -13.822 1.00 45.23 N ATOM 179 CA ILE A 11 1.721 -4.315 -14.366 1.00 65.15 C ATOM 180 C ILE A 11 2.119 -3.770 -15.733 1.00 2.31 C ATOM 181 O ILE A 11 1.278 -3.611 -16.617 1.00 14.04 O ATOM 182 CB ILE A 11 1.425 -3.134 -13.421 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.695 -2.318 -13.175 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.849 -3.639 -12.108 1.00 10.44 C ATOM 185 CD1 ILE A 11 2.648 -1.497 -11.906 1.00 14.32 C ATOM 0 H ILE A 11 3.207 -4.828 -12.977 1.00 45.23 H new ATOM 0 HA ILE A 11 0.822 -4.923 -14.469 1.00 65.15 H new ATOM 0 HB ILE A 11 0.687 -2.486 -13.893 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.549 -2.994 -13.129 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.860 -1.653 -14.023 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.645 -2.793 -11.451 1.00 10.44 H new ATOM 0 HG22 ILE A 11 -0.077 -4.180 -12.301 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.566 -4.306 -11.629 1.00 10.44 H new ATOM 0 HD11 ILE A 11 3.581 -0.944 -11.795 1.00 14.32 H new ATOM 0 HD12 ILE A 11 1.815 -0.796 -11.957 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.514 -2.158 -11.050 1.00 14.32 H new ATOM 197 N ALA A 12 3.407 -3.489 -15.900 1.00 34.21 N ATOM 198 CA ALA A 12 3.917 -2.966 -17.161 1.00 21.10 C ATOM 199 C ALA A 12 4.317 -4.097 -18.102 1.00 61.51 C ATOM 200 O ALA A 12 4.271 -3.947 -19.325 1.00 63.12 O ATOM 201 CB ALA A 12 5.102 -2.044 -16.910 1.00 72.21 C ATOM 0 H ALA A 12 4.116 -3.615 -15.178 1.00 34.21 H new ATOM 0 HA ALA A 12 3.120 -2.395 -17.637 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.473 -1.661 -17.861 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.788 -1.211 -16.281 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.895 -2.599 -16.409 1.00 72.21 H new