USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ -145:sc= -0.337 (180deg=-1.7!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.335 -4.609 -1.459 1.00 0.00 N ATOM 2 CA LEU A 1 -1.992 -3.709 -2.451 1.00 0.00 C ATOM 3 C LEU A 1 -0.925 -2.915 -3.203 1.00 0.00 C ATOM 4 O LEU A 1 -0.815 -1.696 -3.062 1.00 0.00 O ATOM 5 CB LEU A 1 -2.935 -2.748 -1.719 1.00 0.00 C ATOM 6 CG LEU A 1 -3.944 -3.550 -0.898 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.558 -2.652 0.177 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.051 -4.070 -1.820 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.873 -5.496 -1.385 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.364 -4.817 -1.769 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.309 -4.142 -0.530 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.565 -4.304 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.364 -2.087 -1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.456 -2.115 -2.437 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.439 -4.391 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.278 -3.225 0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.771 -2.280 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.064 -1.811 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.772 -4.642 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.555 -3.228 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.615 -4.710 -2.587 1.00 0.00 H new ATOM 22 N GLY A 2 -0.136 -3.626 -4.003 1.00 0.00 N ATOM 23 CA GLY A 2 0.925 -2.984 -4.776 1.00 0.00 C ATOM 24 C GLY A 2 2.269 -3.127 -4.070 1.00 0.00 C ATOM 25 O GLY A 2 3.299 -3.359 -4.703 1.00 0.00 O ATOM 0 H GLY A 2 -0.208 -4.635 -4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.981 -3.432 -5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.692 -1.928 -4.915 1.00 0.00 H new ATOM 29 N ALA A 3 2.245 -2.986 -2.747 1.00 0.00 N ATOM 30 CA ALA A 3 3.467 -3.100 -1.955 1.00 0.00 C ATOM 31 C ALA A 3 3.136 -3.093 -0.466 1.00 0.00 C ATOM 32 O ALA A 3 2.267 -2.349 -0.013 1.00 0.00 O ATOM 33 CB ALA A 3 4.415 -1.939 -2.261 1.00 0.00 C ATOM 0 H ALA A 3 1.402 -2.795 -2.205 1.00 0.00 H new ATOM 0 HA ALA A 3 3.952 -4.041 -2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.320 -2.041 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.677 -1.952 -3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.925 -0.996 -2.020 1.00 0.00 H new ATOM 39 N SER A 4 3.839 -3.932 0.289 1.00 0.00 N ATOM 40 CA SER A 4 3.612 -4.016 1.730 1.00 0.00 C ATOM 41 C SER A 4 4.704 -3.280 2.482 1.00 0.00 C ATOM 42 O SER A 4 5.127 -3.684 3.566 1.00 0.00 O ATOM 43 CB SER A 4 3.591 -5.473 2.185 1.00 0.00 C ATOM 44 OG SER A 4 2.276 -5.994 2.044 1.00 0.00 O ATOM 0 H SER A 4 4.563 -4.557 -0.066 1.00 0.00 H new ATOM 0 HA SER A 4 2.648 -3.555 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.292 -6.061 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.913 -5.546 3.224 1.00 0.00 H new ATOM 0 HG SER A 4 2.262 -6.930 2.334 1.00 0.00 H new ATOM 50 N TRP A 5 5.140 -2.180 1.898 1.00 0.00 N ATOM 51 CA TRP A 5 6.170 -1.361 2.511 1.00 0.00 C ATOM 52 C TRP A 5 7.472 -2.129 2.684 1.00 0.00 C ATOM 53 O TRP A 5 7.548 -3.113 3.418 1.00 0.00 O ATOM 54 CB TRP A 5 5.718 -0.856 3.884 1.00 0.00 C ATOM 55 CG TRP A 5 6.220 0.527 4.076 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.678 1.623 3.516 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.362 0.975 4.850 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.411 2.732 3.906 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.464 2.378 4.733 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.305 0.300 5.639 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.477 3.089 5.381 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.322 1.007 6.290 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.409 2.401 6.163 1.00 0.00 C ATOM 0 H TRP A 5 4.798 -1.833 1.002 1.00 0.00 H new ATOM 0 HA TRP A 5 6.340 -0.518 1.841 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.630 -0.875 3.954 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.099 -1.508 4.670 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.814 1.636 2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.202 3.688 3.620 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.246 -0.773 5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.540 4.162 5.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.044 0.476 6.893 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.195 2.942 6.669 1.00 0.00 H new ATOM 74 N HIS A 6 8.501 -1.634 2.014 1.00 0.00 N ATOM 75 CA HIS A 6 9.827 -2.233 2.102 1.00 0.00 C ATOM 76 C HIS A 6 10.763 -1.262 2.813 1.00 0.00 C ATOM 77 O HIS A 6 11.520 -1.640 3.707 1.00 0.00 O ATOM 78 CB HIS A 6 10.377 -2.542 0.704 1.00 0.00 C ATOM 79 CG HIS A 6 10.162 -3.997 0.383 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.074 -4.976 0.743 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.144 -4.653 -0.264 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.593 -6.157 0.315 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.418 -6.016 -0.306 1.00 0.00 N ATOM 0 H HIS A 6 8.445 -0.819 1.403 1.00 0.00 H new ATOM 0 HA HIS A 6 9.758 -3.167 2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.879 -1.919 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.440 -2.303 0.660 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.264 -4.182 -0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.095 -7.103 0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.845 -6.750 -0.722 1.00 0.00 H new ATOM 91 N ARG A 7 10.679 0.008 2.403 1.00 0.00 N ATOM 92 CA ARG A 7 11.493 1.085 2.985 1.00 0.00 C ATOM 93 C ARG A 7 11.502 2.298 2.046 1.00 0.00 C ATOM 94 O ARG A 7 11.326 2.149 0.837 1.00 0.00 O ATOM 95 CB ARG A 7 12.947 0.638 3.235 1.00 0.00 C ATOM 96 CG ARG A 7 13.143 0.363 4.726 1.00 0.00 C ATOM 97 CD ARG A 7 14.155 -0.771 4.910 1.00 0.00 C ATOM 98 NE ARG A 7 14.294 -1.113 6.328 1.00 0.00 N ATOM 99 CZ ARG A 7 14.827 -2.275 6.733 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.257 -3.164 5.869 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.922 -2.525 8.010 1.00 0.00 N ATOM 0 H ARG A 7 10.050 0.319 1.663 1.00 0.00 H new ATOM 0 HA ARG A 7 11.045 1.348 3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.168 -0.259 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.639 1.411 2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.495 1.264 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.192 0.093 5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.833 -1.648 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.122 -0.472 4.506 1.00 0.00 H new ATOM 0 HE ARG A 7 13.975 -0.445 7.030 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.189 -2.977 4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.659 -4.042 6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.592 -1.840 8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.326 -3.406 8.329 1.00 0.00 H new ATOM 115 N PRO A 8 11.703 3.513 2.584 1.00 0.00 N ATOM 116 CA PRO A 8 11.727 4.735 1.761 1.00 0.00 C ATOM 117 C PRO A 8 13.089 4.986 1.124 1.00 0.00 C ATOM 118 O PRO A 8 13.696 6.043 1.305 1.00 0.00 O ATOM 119 CB PRO A 8 11.396 5.814 2.777 1.00 0.00 C ATOM 120 CG PRO A 8 11.788 5.277 4.150 1.00 0.00 C ATOM 121 CD PRO A 8 11.917 3.754 4.029 1.00 0.00 C ATOM 0 HA PRO A 8 11.039 4.687 0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.939 6.732 2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.334 6.057 2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.730 5.717 4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.036 5.540 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.897 3.405 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.176 3.237 4.638 1.00 0.00 H new ATOM 129 N ASP A 9 13.555 3.997 0.378 1.00 0.00 N ATOM 130 CA ASP A 9 14.848 4.100 -0.293 1.00 0.00 C ATOM 131 C ASP A 9 14.796 5.160 -1.390 1.00 0.00 C ATOM 132 O ASP A 9 13.727 5.665 -1.736 1.00 0.00 O ATOM 133 CB ASP A 9 15.237 2.759 -0.916 1.00 0.00 C ATOM 134 CG ASP A 9 15.283 1.689 0.170 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.810 1.975 1.234 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.790 0.601 -0.076 1.00 0.00 O ATOM 0 H ASP A 9 13.063 3.117 0.220 1.00 0.00 H new ATOM 0 HA ASP A 9 15.591 4.383 0.452 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.517 2.481 -1.686 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.209 2.840 -1.403 1.00 0.00 H new ATOM 141 N LYS A 10 15.964 5.490 -1.932 1.00 0.00 N ATOM 142 CA LYS A 10 16.046 6.493 -2.991 1.00 0.00 C ATOM 143 C LYS A 10 16.380 5.831 -4.325 1.00 0.00 C ATOM 144 O LYS A 10 17.327 5.063 -4.362 1.00 0.00 O ATOM 145 CB LYS A 10 17.122 7.532 -2.665 1.00 0.00 C ATOM 146 CG LYS A 10 16.488 8.707 -1.917 1.00 0.00 C ATOM 147 CD LYS A 10 17.244 9.995 -2.253 1.00 0.00 C ATOM 148 CE LYS A 10 16.402 11.204 -1.844 1.00 0.00 C ATOM 149 NZ LYS A 10 17.266 12.417 -1.786 1.00 0.00 N ATOM 150 OXT LYS A 10 15.684 6.103 -5.289 1.00 0.00 O ATOM 0 H LYS A 10 16.859 5.083 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 10 15.077 6.987 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.906 7.081 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.593 7.883 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.439 8.806 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.517 8.526 -0.843 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.202 10.013 -1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.460 10.034 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.593 11.355 -2.559 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.940 11.027 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.692 13.239 -1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.023 12.271 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.686 12.589 -2.722 1.00 0.00 H new TER 164 LYS A 10