USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 7 LYS NZ :NH3+ 161:sc= -0.044 (180deg=-0.549) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 7.294 8.365 -10.138 1.00 0.00 N ATOM 11 CA ILE A 2 8.630 7.792 -10.065 1.00 0.00 C ATOM 12 C ILE A 2 9.481 8.524 -9.024 1.00 0.00 C ATOM 13 O ILE A 2 10.194 7.905 -8.238 1.00 0.00 O ATOM 14 CB ILE A 2 9.269 7.898 -11.436 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.513 6.972 -12.390 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.740 7.483 -11.369 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.951 7.252 -13.821 1.00 0.00 C ATOM 0 HA ILE A 2 8.564 6.747 -9.761 1.00 0.00 H new ATOM 0 HB ILE A 2 9.219 8.928 -11.789 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.710 5.931 -12.135 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.439 7.127 -12.290 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.186 7.564 -12.360 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.271 8.137 -10.677 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.812 6.452 -11.022 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.413 6.593 -14.502 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.732 8.290 -14.072 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.022 7.074 -13.915 1.00 0.00 H new ATOM 29 N LEU A 3 9.390 9.847 -9.028 1.00 0.00 N ATOM 30 CA LEU A 3 10.142 10.675 -8.089 1.00 0.00 C ATOM 31 C LEU A 3 9.739 10.372 -6.647 1.00 0.00 C ATOM 32 O LEU A 3 10.584 10.286 -5.755 1.00 0.00 O ATOM 33 CB LEU A 3 9.863 12.137 -8.409 1.00 0.00 C ATOM 34 CG LEU A 3 10.571 13.059 -7.408 1.00 0.00 C ATOM 35 CD1 LEU A 3 12.078 12.761 -7.368 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.347 14.502 -7.853 1.00 0.00 C ATOM 0 H LEU A 3 8.801 10.374 -9.673 1.00 0.00 H new ATOM 0 HA LEU A 3 11.206 10.459 -8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.201 12.363 -9.420 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.789 12.321 -8.383 1.00 0.00 H new ATOM 0 HG LEU A 3 10.166 12.895 -6.409 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.561 13.426 -6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.236 11.726 -7.066 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.507 12.920 -8.357 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.842 15.179 -7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.761 14.643 -8.851 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.278 14.716 -7.870 1.00 0.00 H new ATOM 48 N ASP A 4 8.439 10.222 -6.430 1.00 0.00 N ATOM 49 CA ASP A 4 7.908 9.945 -5.099 1.00 0.00 C ATOM 50 C ASP A 4 8.431 8.608 -4.567 1.00 0.00 C ATOM 51 O ASP A 4 8.797 8.496 -3.397 1.00 0.00 O ATOM 52 CB ASP A 4 6.377 9.905 -5.174 1.00 0.00 C ATOM 53 CG ASP A 4 5.799 11.321 -5.178 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.602 11.444 -5.382 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.555 12.259 -4.984 1.00 0.00 O ATOM 0 H ASP A 4 7.730 10.287 -7.160 1.00 0.00 H new ATOM 0 HA ASP A 4 8.233 10.732 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.066 9.377 -6.075 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.981 9.347 -4.325 1.00 0.00 H new ATOM 60 N ALA A 5 8.455 7.600 -5.431 1.00 0.00 N ATOM 61 CA ALA A 5 8.924 6.273 -5.040 1.00 0.00 C ATOM 62 C ALA A 5 10.411 6.293 -4.681 1.00 0.00 C ATOM 63 O ALA A 5 10.839 5.659 -3.719 1.00 0.00 O ATOM 64 CB ALA A 5 8.698 5.300 -6.194 1.00 0.00 C ATOM 0 H ALA A 5 8.157 7.674 -6.404 1.00 0.00 H new ATOM 0 HA ALA A 5 8.363 5.956 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.047 4.308 -5.907 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.635 5.257 -6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.251 5.640 -7.070 1.00 0.00 H new ATOM 70 N ILE A 6 11.190 7.021 -5.472 1.00 0.00 N ATOM 71 CA ILE A 6 12.632 7.123 -5.253 1.00 0.00 C ATOM 72 C ILE A 6 12.938 7.790 -3.913 1.00 0.00 C ATOM 73 O ILE A 6 13.809 7.344 -3.166 1.00 0.00 O ATOM 74 CB ILE A 6 13.241 7.928 -6.397 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.128 7.111 -7.687 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.714 8.229 -6.111 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.417 8.012 -8.887 1.00 0.00 C ATOM 0 H ILE A 6 10.848 7.552 -6.273 1.00 0.00 H new ATOM 0 HA ILE A 6 13.065 6.123 -5.228 1.00 0.00 H new ATOM 0 HB ILE A 6 12.706 8.872 -6.500 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.831 6.279 -7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.129 6.682 -7.772 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.135 8.804 -6.936 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.795 8.805 -5.189 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.262 7.293 -6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.337 7.431 -9.806 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.696 8.829 -8.910 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.425 8.419 -8.802 1.00 0.00 H new ATOM 89 N LYS A 7 12.211 8.856 -3.619 1.00 0.00 N ATOM 90 CA LYS A 7 12.393 9.584 -2.373 1.00 0.00 C ATOM 91 C LYS A 7 12.107 8.680 -1.182 1.00 0.00 C ATOM 92 O LYS A 7 12.844 8.676 -0.195 1.00 0.00 O ATOM 93 CB LYS A 7 11.448 10.787 -2.363 1.00 0.00 C ATOM 94 CG LYS A 7 11.693 11.664 -1.111 1.00 0.00 C ATOM 95 CD LYS A 7 10.662 11.335 -0.027 1.00 0.00 C ATOM 96 CE LYS A 7 10.963 12.156 1.224 1.00 0.00 C ATOM 97 NZ LYS A 7 10.832 13.604 0.903 1.00 0.00 N ATOM 0 H LYS A 7 11.487 9.237 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 7 13.425 9.926 -2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.598 11.381 -3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.414 10.444 -2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.700 11.494 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.627 12.719 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.657 11.555 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.691 10.271 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.275 11.885 2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.970 11.940 1.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.715 14.145 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.687 13.929 0.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.002 13.751 0.293 1.00 0.00 H new ATOM 111 N ALA A 8 11.029 7.920 -1.284 1.00 0.00 N ATOM 112 CA ALA A 8 10.628 7.012 -0.218 1.00 0.00 C ATOM 113 C ALA A 8 11.718 5.981 0.065 1.00 0.00 C ATOM 114 O ALA A 8 12.028 5.682 1.218 1.00 0.00 O ATOM 115 CB ALA A 8 9.348 6.297 -0.636 1.00 0.00 C ATOM 0 H ALA A 8 10.413 7.913 -2.097 1.00 0.00 H new ATOM 0 HA ALA A 8 10.462 7.589 0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.038 5.614 0.155 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.561 7.031 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.528 5.734 -1.552 1.00 0.00 H new ATOM 121 N ILE A 9 12.288 5.446 -1.000 1.00 0.00 N ATOM 122 CA ILE A 9 13.344 4.446 -0.892 1.00 0.00 C ATOM 123 C ILE A 9 14.589 5.031 -0.222 1.00 0.00 C ATOM 124 O ILE A 9 15.205 4.396 0.634 1.00 0.00 O ATOM 125 CB ILE A 9 13.677 3.944 -2.295 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.481 3.146 -2.824 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.922 3.052 -2.267 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.638 2.910 -4.326 1.00 0.00 C ATOM 0 H ILE A 9 12.037 5.688 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 9 13.000 3.619 -0.271 1.00 0.00 H new ATOM 0 HB ILE A 9 13.881 4.795 -2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.410 2.192 -2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.556 3.687 -2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.143 2.704 -3.276 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.769 3.622 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.741 2.194 -1.619 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.784 2.342 -4.696 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.687 3.869 -4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.555 2.350 -4.513 1.00 0.00 H new ATOM 140 N ALA A 10 14.950 6.246 -0.616 1.00 0.00 N ATOM 141 CA ALA A 10 16.116 6.910 -0.051 1.00 0.00 C ATOM 142 C ALA A 10 15.921 7.161 1.442 1.00 0.00 C ATOM 143 O ALA A 10 16.849 7.023 2.240 1.00 0.00 O ATOM 144 CB ALA A 10 16.337 8.242 -0.763 1.00 0.00 C ATOM 0 H ALA A 10 14.453 6.789 -1.322 1.00 0.00 H new ATOM 0 HA ALA A 10 16.985 6.266 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.210 8.740 -0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.500 8.064 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.459 8.875 -0.632 1.00 0.00 H new ATOM 150 N LYS A 11 14.703 7.533 1.800 1.00 0.00 N ATOM 151 CA LYS A 11 14.360 7.812 3.189 1.00 0.00 C ATOM 152 C LYS A 11 14.578 6.586 4.067 1.00 0.00 C ATOM 153 O LYS A 11 15.155 6.668 5.152 1.00 0.00 O ATOM 154 CB LYS A 11 12.903 8.235 3.257 1.00 0.00 C ATOM 155 CG LYS A 11 12.642 8.973 4.573 1.00 0.00 C ATOM 156 CD LYS A 11 11.292 9.661 4.493 1.00 0.00 C ATOM 157 CE LYS A 11 10.161 8.631 4.459 1.00 0.00 C ATOM 158 NZ LYS A 11 8.869 9.309 4.765 1.00 0.00 N ATOM 0 H LYS A 11 13.930 7.650 1.145 1.00 0.00 H new ATOM 0 HA LYS A 11 15.005 8.609 3.558 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.662 8.881 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.256 7.360 3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.659 8.272 5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.428 9.706 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.163 10.321 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.249 10.285 3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.114 8.158 3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.351 7.841 5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.097 8.612 4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.919 9.741 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.688 10.048 4.056 1.00 0.00 H new ATOM 172 N ALA A 12 14.109 5.455 3.577 1.00 0.00 N ATOM 173 CA ALA A 12 14.243 4.198 4.300 1.00 0.00 C ATOM 174 C ALA A 12 15.710 3.806 4.433 1.00 0.00 C ATOM 175 O ALA A 12 16.145 3.302 5.470 1.00 0.00 O ATOM 176 CB ALA A 12 13.492 3.096 3.553 1.00 0.00 C ATOM 0 H ALA A 12 13.630 5.377 2.680 1.00 0.00 H new ATOM 0 HA ALA A 12 13.822 4.326 5.297 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.593 2.155 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.437 3.361 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.910 2.985 2.552 1.00 0.00 H new ATOM 182 N ALA A 13 16.462 4.036 3.367 1.00 0.00 N ATOM 183 CA ALA A 13 17.880 3.704 3.346 1.00 0.00 C ATOM 184 C ALA A 13 18.662 4.532 4.364 1.00 0.00 C ATOM 185 O ALA A 13 19.589 4.035 5.007 1.00 0.00 O ATOM 186 CB ALA A 13 18.441 3.959 1.946 1.00 0.00 C ATOM 0 H ALA A 13 16.114 4.452 2.503 1.00 0.00 H new ATOM 0 HA ALA A 13 17.987 2.652 3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.502 3.711 1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.911 3.338 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.310 5.010 1.687 1.00 0.00 H new ATOM 192 N GLY A 14 18.287 5.796 4.500 1.00 0.00 N ATOM 193 CA GLY A 14 18.961 6.685 5.438 1.00 0.00 C ATOM 194 C GLY A 14 20.432 6.849 5.070 1.00 0.00 C ATOM 195 O GLY A 14 20.756 7.429 4.032 1.00 0.00 O ATOM 0 H GLY A 14 17.525 6.228 3.977 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.471 7.659 5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.877 6.285 6.449 1.00 0.00 H new