USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 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+ 180:sc= -0.139 (180deg=-0.139) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 92:sc= 0.0434 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.323 -7.173 1.312 1.00 3.25 N ATOM 2 CA ARG A 1 4.135 -6.693 0.200 1.00 74.21 C ATOM 3 C ARG A 1 4.189 -7.727 -0.920 1.00 41.41 C ATOM 4 O ARG A 1 4.875 -7.535 -1.925 1.00 14.30 O ATOM 5 CB ARG A 1 5.552 -6.369 0.677 1.00 24.25 C ATOM 6 CG ARG A 1 5.916 -4.899 0.550 1.00 33.23 C ATOM 7 CD ARG A 1 7.301 -4.617 1.110 1.00 45.24 C ATOM 8 NE ARG A 1 7.928 -3.465 0.469 1.00 22.42 N ATOM 9 CZ ARG A 1 9.201 -3.130 0.640 1.00 4.12 C ATOM 10 NH1 ARG A 1 9.981 -3.857 1.429 1.00 14.31 N ATOM 11 NH2 ARG A 1 9.699 -2.066 0.022 1.00 41.41 N ATOM 0 H1 ARG A 1 3.301 -6.453 2.062 1.00 3.25 H new ATOM 0 H2 ARG A 1 2.355 -7.358 0.980 1.00 3.25 H new ATOM 0 H3 ARG A 1 3.734 -8.052 1.688 1.00 3.25 H new ATOM 0 HA ARG A 1 3.673 -5.785 -0.188 1.00 74.21 H new ATOM 0 HB2 ARG A 1 5.653 -6.671 1.719 1.00 24.25 H new ATOM 0 HB3 ARG A 1 6.264 -6.962 0.103 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.879 -4.603 -0.499 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.179 -4.294 1.078 1.00 33.23 H new ATOM 0 HD2 ARG A 1 7.229 -4.439 2.183 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.932 -5.495 0.974 1.00 45.24 H new ATOM 0 HE ARG A 1 7.356 -2.885 -0.145 1.00 22.42 H new ATOM 0 HH11 ARG A 1 9.603 -4.676 1.906 1.00 14.31 H new ATOM 0 HH12 ARG A 1 10.959 -3.598 1.559 1.00 14.31 H new ATOM 0 HH21 ARG A 1 9.103 -1.504 -0.586 1.00 41.41 H new ATOM 0 HH22 ARG A 1 10.677 -1.811 0.155 1.00 41.41 H new ATOM 25 N MET A 2 3.462 -8.825 -0.741 1.00 31.30 N ATOM 26 CA MET A 2 3.427 -9.890 -1.737 1.00 3.14 C ATOM 27 C MET A 2 2.375 -9.603 -2.803 1.00 32.23 C ATOM 28 O MET A 2 2.208 -10.374 -3.749 1.00 74.43 O ATOM 29 CB MET A 2 3.138 -11.235 -1.067 1.00 3.41 C ATOM 30 CG MET A 2 1.821 -11.265 -0.308 1.00 55.14 C ATOM 31 SD MET A 2 1.408 -12.911 0.302 1.00 11.11 S ATOM 32 CE MET A 2 -0.257 -13.098 -0.331 1.00 21.10 C ATOM 0 H MET A 2 2.889 -9.001 0.084 1.00 31.30 H new ATOM 0 HA MET A 2 4.404 -9.935 -2.219 1.00 3.14 H new ATOM 0 HB2 MET A 2 3.128 -12.016 -1.828 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.950 -11.471 -0.379 1.00 3.41 H new ATOM 0 HG2 MET A 2 1.875 -10.573 0.533 1.00 55.14 H new ATOM 0 HG3 MET A 2 1.022 -10.912 -0.960 1.00 55.14 H new ATOM 0 HE1 MET A 2 -0.651 -14.070 -0.036 1.00 21.10 H new ATOM 0 HE2 MET A 2 -0.891 -12.310 0.076 1.00 21.10 H new ATOM 0 HE3 MET A 2 -0.243 -13.027 -1.419 1.00 21.10 H new ATOM 42 N LEU A 3 1.667 -8.490 -2.645 1.00 22.31 N ATOM 43 CA LEU A 3 0.630 -8.101 -3.594 1.00 71.35 C ATOM 44 C LEU A 3 1.094 -6.932 -4.458 1.00 74.20 C ATOM 45 O LEU A 3 0.554 -6.693 -5.538 1.00 2.13 O ATOM 46 CB LEU A 3 -0.653 -7.723 -2.851 1.00 44.15 C ATOM 47 CG LEU A 3 -1.371 -8.864 -2.129 1.00 5.43 C ATOM 48 CD1 LEU A 3 -2.607 -8.345 -1.410 1.00 2.01 C ATOM 49 CD2 LEU A 3 -1.745 -9.964 -3.110 1.00 15.10 C ATOM 0 H LEU A 3 1.792 -7.841 -1.868 1.00 22.31 H new ATOM 0 HA LEU A 3 0.429 -8.952 -4.244 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -0.412 -6.952 -2.120 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -1.346 -7.279 -3.566 1.00 44.15 H new ATOM 0 HG LEU A 3 -0.692 -9.283 -1.386 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -3.106 -9.170 -0.902 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -2.313 -7.593 -0.678 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -3.289 -7.900 -2.134 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -2.255 -10.768 -2.579 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -2.406 -9.559 -3.876 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.842 -10.355 -3.579 1.00 15.10 H new ATOM 61 N LEU A 4 2.099 -6.209 -3.977 1.00 4.24 N ATOM 62 CA LEU A 4 2.638 -5.067 -4.706 1.00 14.15 C ATOM 63 C LEU A 4 3.917 -5.446 -5.444 1.00 1.42 C ATOM 64 O LEU A 4 4.316 -4.781 -6.402 1.00 3.24 O ATOM 65 CB LEU A 4 2.914 -3.908 -3.747 1.00 30.54 C ATOM 66 CG LEU A 4 3.869 -4.206 -2.590 1.00 62.44 C ATOM 67 CD1 LEU A 4 5.291 -3.815 -2.958 1.00 50.14 C ATOM 68 CD2 LEU A 4 3.423 -3.481 -1.329 1.00 3.25 C ATOM 0 H LEU A 4 2.557 -6.394 -3.085 1.00 4.24 H new ATOM 0 HA LEU A 4 1.896 -4.754 -5.440 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.321 -3.076 -4.322 1.00 30.54 H new ATOM 0 HB3 LEU A 4 1.964 -3.573 -3.330 1.00 30.54 H new ATOM 0 HG LEU A 4 3.848 -5.278 -2.394 1.00 62.44 H new ATOM 0 HD11 LEU A 4 5.956 -4.034 -2.123 1.00 50.14 H new ATOM 0 HD12 LEU A 4 5.609 -4.381 -3.834 1.00 50.14 H new ATOM 0 HD13 LEU A 4 5.329 -2.749 -3.182 1.00 50.14 H new ATOM 0 HD21 LEU A 4 4.114 -3.705 -0.517 1.00 3.25 H new ATOM 0 HD22 LEU A 4 3.413 -2.406 -1.511 1.00 3.25 H new ATOM 0 HD23 LEU A 4 2.421 -3.811 -1.054 1.00 3.25 H new ATOM 80 N THR A 5 4.557 -6.521 -4.995 1.00 72.32 N ATOM 81 CA THR A 5 5.790 -6.990 -5.613 1.00 1.25 C ATOM 82 C THR A 5 5.525 -7.572 -6.997 1.00 31.42 C ATOM 83 O THR A 5 6.090 -7.133 -8.000 1.00 23.20 O ATOM 84 CB THR A 5 6.484 -8.058 -4.745 1.00 75.33 C ATOM 85 OG1 THR A 5 7.369 -7.430 -3.811 1.00 23.11 O ATOM 86 CG2 THR A 5 7.261 -9.037 -5.610 1.00 41.43 C ATOM 0 H THR A 5 4.241 -7.083 -4.205 1.00 72.32 H new ATOM 0 HA THR A 5 6.446 -6.124 -5.705 1.00 1.25 H new ATOM 0 HB THR A 5 5.716 -8.609 -4.202 1.00 75.33 H new ATOM 0 HG1 THR A 5 6.891 -7.255 -2.974 1.00 23.11 H new ATOM 0 HG21 THR A 5 7.742 -9.781 -4.975 1.00 41.43 H new ATOM 0 HG22 THR A 5 6.579 -9.535 -6.299 1.00 41.43 H new ATOM 0 HG23 THR A 5 8.020 -8.498 -6.177 1.00 41.43 H new ATOM 94 N PRO A 6 4.646 -8.582 -7.057 1.00 1.53 N ATOM 95 CA PRO A 6 4.285 -9.244 -8.315 1.00 21.21 C ATOM 96 C PRO A 6 3.462 -8.343 -9.229 1.00 64.41 C ATOM 97 O PRO A 6 3.479 -8.498 -10.450 1.00 40.14 O ATOM 98 CB PRO A 6 3.454 -10.445 -7.857 1.00 35.44 C ATOM 99 CG PRO A 6 2.897 -10.039 -6.537 1.00 64.23 C ATOM 100 CD PRO A 6 3.935 -9.156 -5.902 1.00 52.34 C ATOM 0 HA PRO A 6 5.164 -9.515 -8.901 1.00 21.21 H new ATOM 0 HB2 PRO A 6 2.660 -10.672 -8.569 1.00 35.44 H new ATOM 0 HB3 PRO A 6 4.068 -11.341 -7.769 1.00 35.44 H new ATOM 0 HG2 PRO A 6 1.954 -9.507 -6.659 1.00 64.23 H new ATOM 0 HG3 PRO A 6 2.693 -10.911 -5.915 1.00 64.23 H new ATOM 0 HD2 PRO A 6 3.480 -8.381 -5.284 1.00 52.34 H new ATOM 0 HD3 PRO A 6 4.607 -9.724 -5.258 1.00 52.34 H new ATOM 108 N LEU A 7 2.741 -7.402 -8.629 1.00 21.35 N ATOM 109 CA LEU A 7 1.911 -6.473 -9.391 1.00 72.14 C ATOM 110 C LEU A 7 2.750 -5.338 -9.966 1.00 45.14 C ATOM 111 O LEU A 7 2.375 -4.720 -10.962 1.00 51.41 O ATOM 112 CB LEU A 7 0.802 -5.905 -8.503 1.00 50.45 C ATOM 113 CG LEU A 7 -0.476 -6.738 -8.409 1.00 14.24 C ATOM 114 CD1 LEU A 7 -1.258 -6.665 -9.712 1.00 34.12 C ATOM 115 CD2 LEU A 7 -0.147 -8.184 -8.064 1.00 4.22 C ATOM 0 H LEU A 7 2.714 -7.262 -7.619 1.00 21.35 H new ATOM 0 HA LEU A 7 1.461 -7.021 -10.219 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.201 -5.774 -7.497 1.00 50.45 H new ATOM 0 HB3 LEU A 7 0.539 -4.914 -8.873 1.00 50.45 H new ATOM 0 HG LEU A 7 -1.096 -6.327 -7.612 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -2.165 -7.264 -9.626 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -1.526 -5.629 -9.918 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.644 -7.050 -10.527 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -1.069 -8.762 -8.001 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.494 -8.606 -8.838 1.00 4.22 H new ATOM 0 HD23 LEU A 7 0.370 -8.221 -7.105 1.00 4.22 H new ATOM 127 N ALA A 8 3.888 -5.071 -9.334 1.00 64.32 N ATOM 128 CA ALA A 8 4.783 -4.012 -9.786 1.00 74.44 C ATOM 129 C ALA A 8 5.661 -4.491 -10.937 1.00 12.33 C ATOM 130 O ALA A 8 6.487 -3.739 -11.455 1.00 64.31 O ATOM 131 CB ALA A 8 5.642 -3.520 -8.632 1.00 52.52 C ATOM 0 H ALA A 8 4.212 -5.573 -8.508 1.00 64.32 H new ATOM 0 HA ALA A 8 4.174 -3.184 -10.149 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.305 -2.730 -8.983 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.001 -3.131 -7.841 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.237 -4.347 -8.243 1.00 52.52 H new ATOM 137 N LYS A 9 5.478 -5.745 -11.334 1.00 54.43 N ATOM 138 CA LYS A 9 6.253 -6.325 -12.424 1.00 4.02 C ATOM 139 C LYS A 9 5.351 -6.692 -13.598 1.00 20.15 C ATOM 140 O LYS A 9 5.814 -7.232 -14.603 1.00 15.54 O ATOM 141 CB LYS A 9 7.007 -7.565 -11.939 1.00 2.30 C ATOM 142 CG LYS A 9 8.376 -7.257 -11.360 1.00 2.15 C ATOM 143 CD LYS A 9 8.569 -7.910 -10.002 1.00 3.21 C ATOM 144 CE LYS A 9 9.994 -8.410 -9.819 1.00 31.04 C ATOM 145 NZ LYS A 9 10.632 -7.833 -8.603 1.00 51.11 N ATOM 0 H LYS A 9 4.798 -6.381 -10.916 1.00 54.43 H new ATOM 0 HA LYS A 9 6.973 -5.579 -12.761 1.00 4.02 H new ATOM 0 HB2 LYS A 9 6.408 -8.071 -11.183 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.122 -8.259 -12.772 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.148 -7.606 -12.045 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.497 -6.178 -11.266 1.00 2.15 H new ATOM 0 HD2 LYS A 9 8.330 -7.194 -9.216 1.00 3.21 H new ATOM 0 HD3 LYS A 9 7.874 -8.743 -9.896 1.00 3.21 H new ATOM 0 HE2 LYS A 9 9.991 -9.498 -9.746 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.585 -8.151 -10.697 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.602 -8.198 -8.513 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.658 -6.796 -8.683 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 10.082 -8.101 -7.762 1.00 51.11 H new ATOM 159 N ILE A 10 4.062 -6.396 -13.464 1.00 15.11 N ATOM 160 CA ILE A 10 3.097 -6.692 -14.514 1.00 22.21 C ATOM 161 C ILE A 10 2.390 -5.426 -14.985 1.00 11.20 C ATOM 162 O ILE A 10 1.685 -5.436 -15.995 1.00 24.21 O ATOM 163 CB ILE A 10 2.043 -7.709 -14.039 1.00 31.23 C ATOM 164 CG1 ILE A 10 1.327 -7.189 -12.792 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.694 -9.057 -13.760 1.00 53.45 C ATOM 166 CD1 ILE A 10 0.155 -6.283 -13.101 1.00 5.43 C ATOM 0 H ILE A 10 3.663 -5.951 -12.638 1.00 15.11 H new ATOM 0 HA ILE A 10 3.657 -7.122 -15.344 1.00 22.21 H new ATOM 0 HB ILE A 10 1.305 -7.841 -14.830 1.00 31.23 H new ATOM 0 HG12 ILE A 10 0.975 -8.037 -12.205 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.041 -6.647 -12.172 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.936 -9.765 -13.425 1.00 53.45 H new ATOM 0 HG22 ILE A 10 3.162 -9.430 -14.671 1.00 53.45 H new ATOM 0 HG23 ILE A 10 3.451 -8.942 -12.984 1.00 53.45 H new ATOM 0 HD11 ILE A 10 -0.305 -5.952 -12.170 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.504 -5.416 -13.662 1.00 5.43 H new ATOM 0 HD13 ILE A 10 -0.579 -6.828 -13.695 1.00 5.43 H new ATOM 178 N ILE A 11 2.585 -4.338 -14.248 1.00 45.23 N ATOM 179 CA ILE A 11 1.968 -3.063 -14.593 1.00 65.15 C ATOM 180 C ILE A 11 2.466 -2.558 -15.942 1.00 2.31 C ATOM 181 O ILE A 11 1.869 -1.664 -16.541 1.00 14.04 O ATOM 182 CB ILE A 11 2.250 -1.994 -13.520 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.750 -1.924 -13.221 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.465 -2.294 -12.252 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.547 -1.210 -14.291 1.00 14.32 C ATOM 0 H ILE A 11 3.165 -4.314 -13.409 1.00 45.23 H new ATOM 0 HA ILE A 11 0.893 -3.237 -14.648 1.00 65.15 H new ATOM 0 HB ILE A 11 1.928 -1.025 -13.901 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.899 -1.416 -12.268 1.00 72.33 H new ATOM 0 HG13 ILE A 11 4.137 -2.936 -13.106 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.676 -1.529 -11.504 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.398 -2.298 -12.477 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.758 -3.270 -11.865 1.00 10.44 H new ATOM 0 HD11 ILE A 11 5.601 -1.198 -14.013 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.428 -1.731 -15.241 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.187 -0.186 -14.391 1.00 14.32 H new ATOM 197 N ALA A 12 3.564 -3.137 -16.417 1.00 34.21 N ATOM 198 CA ALA A 12 4.140 -2.749 -17.698 1.00 21.10 C ATOM 199 C ALA A 12 4.574 -3.972 -18.497 1.00 61.51 C ATOM 200 O ALA A 12 4.363 -4.042 -19.709 1.00 63.12 O ATOM 201 CB ALA A 12 5.318 -1.810 -17.483 1.00 72.21 C ATOM 0 H ALA A 12 4.073 -3.877 -15.933 1.00 34.21 H new ATOM 0 HA ALA A 12 3.374 -2.227 -18.271 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.739 -1.528 -18.448 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.980 -0.916 -16.959 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.080 -2.313 -16.888 1.00 72.21 H new