USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.641 X(o=-0.64,f=-0.2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.405 -3.989 -5.405 1.00 0.00 N ATOM 2 CA LEU A 1 -0.399 -5.215 -5.140 1.00 0.00 C ATOM 3 C LEU A 1 -1.538 -4.880 -4.183 1.00 0.00 C ATOM 4 O LEU A 1 -2.708 -4.869 -4.565 1.00 0.00 O ATOM 5 CB LEU A 1 0.495 -6.285 -4.510 1.00 0.00 C ATOM 6 CG LEU A 1 1.090 -7.168 -5.608 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.418 -7.755 -5.127 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.117 -8.304 -5.929 1.00 0.00 C ATOM 0 H1 LEU A 1 1.182 -4.218 -6.058 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.203 -3.261 -5.832 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.798 -3.632 -4.511 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.810 -5.589 -6.078 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.293 -5.814 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.083 -6.893 -3.814 1.00 0.00 H new ATOM 0 HG LEU A 1 1.261 -6.570 -6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.842 -8.384 -5.909 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.111 -6.946 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.248 -8.354 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.539 -8.935 -6.711 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.053 -8.902 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.830 -7.886 -6.271 1.00 0.00 H new ATOM 22 N GLY A 2 -1.179 -4.604 -2.933 1.00 0.00 N ATOM 23 CA GLY A 2 -2.175 -4.267 -1.919 1.00 0.00 C ATOM 24 C GLY A 2 -1.522 -3.559 -0.737 1.00 0.00 C ATOM 25 O GLY A 2 -1.574 -4.035 0.397 1.00 0.00 O ATOM 0 H GLY A 2 -0.215 -4.606 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.942 -3.627 -2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.673 -5.174 -1.576 1.00 0.00 H new ATOM 29 N ALA A 3 -0.903 -2.414 -1.018 1.00 0.00 N ATOM 30 CA ALA A 3 -0.235 -1.640 0.027 1.00 0.00 C ATOM 31 C ALA A 3 0.883 -2.457 0.665 1.00 0.00 C ATOM 32 O ALA A 3 0.697 -3.083 1.709 1.00 0.00 O ATOM 33 CB ALA A 3 -1.230 -1.227 1.114 1.00 0.00 C ATOM 0 H ALA A 3 -0.850 -2.005 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 3 0.184 -0.748 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.712 -0.652 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.018 -0.616 0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.670 -2.118 1.562 1.00 0.00 H new ATOM 39 N SER A 4 2.048 -2.444 0.026 1.00 0.00 N ATOM 40 CA SER A 4 3.193 -3.188 0.541 1.00 0.00 C ATOM 41 C SER A 4 4.336 -2.239 0.865 1.00 0.00 C ATOM 42 O SER A 4 4.667 -1.345 0.087 1.00 0.00 O ATOM 43 CB SER A 4 3.670 -4.223 -0.479 1.00 0.00 C ATOM 44 OG SER A 4 3.331 -3.784 -1.788 1.00 0.00 O ATOM 0 H SER A 4 2.224 -1.933 -0.839 1.00 0.00 H new ATOM 0 HA SER A 4 2.879 -3.703 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.748 -4.361 -0.397 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.209 -5.190 -0.276 1.00 0.00 H new ATOM 0 HG SER A 4 3.637 -4.445 -2.444 1.00 0.00 H new ATOM 50 N TRP A 5 4.928 -2.442 2.036 1.00 0.00 N ATOM 51 CA TRP A 5 6.028 -1.597 2.473 1.00 0.00 C ATOM 52 C TRP A 5 7.358 -2.333 2.382 1.00 0.00 C ATOM 53 O TRP A 5 7.422 -3.560 2.462 1.00 0.00 O ATOM 54 CB TRP A 5 5.811 -1.148 3.920 1.00 0.00 C ATOM 55 CG TRP A 5 6.305 0.249 4.082 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.718 1.341 3.549 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.476 0.717 4.804 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.455 2.459 3.902 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.551 2.124 4.678 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.468 0.062 5.549 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.580 2.855 5.274 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.503 0.792 6.149 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.560 2.186 6.014 1.00 0.00 C ATOM 0 H TRP A 5 4.667 -3.177 2.693 1.00 0.00 H new ATOM 0 HA TRP A 5 6.056 -0.729 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.753 -1.204 4.175 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.339 -1.814 4.603 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.822 1.343 2.947 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.219 3.412 3.624 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.434 -1.012 5.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.619 3.929 5.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.262 0.277 6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.359 2.742 6.481 1.00 0.00 H new ATOM 74 N HIS A 6 8.421 -1.554 2.223 1.00 0.00 N ATOM 75 CA HIS A 6 9.767 -2.104 2.129 1.00 0.00 C ATOM 76 C HIS A 6 10.743 -1.162 2.826 1.00 0.00 C ATOM 77 O HIS A 6 11.478 -1.558 3.731 1.00 0.00 O ATOM 78 CB HIS A 6 10.176 -2.270 0.657 1.00 0.00 C ATOM 79 CG HIS A 6 10.238 -3.732 0.297 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.907 -4.186 -0.830 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.722 -4.853 0.900 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.776 -5.524 -0.869 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.062 -5.983 0.163 1.00 0.00 N ATOM 0 H HIS A 6 8.376 -0.537 2.156 1.00 0.00 H new ATOM 0 HA HIS A 6 9.786 -3.082 2.610 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.460 -1.759 0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.147 -1.804 0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.140 -4.857 1.810 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.197 -6.151 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.819 -6.952 0.366 1.00 0.00 H new ATOM 91 N ARG A 7 10.724 0.098 2.391 1.00 0.00 N ATOM 92 CA ARG A 7 11.589 1.141 2.959 1.00 0.00 C ATOM 93 C ARG A 7 11.606 2.362 2.030 1.00 0.00 C ATOM 94 O ARG A 7 11.424 2.224 0.821 1.00 0.00 O ATOM 95 CB ARG A 7 13.035 0.645 3.150 1.00 0.00 C ATOM 96 CG ARG A 7 13.271 0.297 4.622 1.00 0.00 C ATOM 97 CD ARG A 7 14.234 -0.886 4.717 1.00 0.00 C ATOM 98 NE ARG A 7 14.459 -1.261 6.115 1.00 0.00 N ATOM 99 CZ ARG A 7 15.015 -2.433 6.457 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.377 -3.307 5.547 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.198 -2.710 7.719 1.00 0.00 N ATOM 0 H ARG A 7 10.115 0.426 1.641 1.00 0.00 H new ATOM 0 HA ARG A 7 11.183 1.406 3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.215 -0.230 2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.739 1.414 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.682 1.158 5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.325 0.050 5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.829 -1.736 4.168 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.183 -0.627 4.248 1.00 0.00 H new ATOM 0 HE ARG A 7 14.184 -0.611 6.851 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.237 -3.101 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.798 -4.192 5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.919 -2.038 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.620 -3.598 7.990 1.00 0.00 H new ATOM 115 N PRO A 8 11.822 3.571 2.576 1.00 0.00 N ATOM 116 CA PRO A 8 11.856 4.797 1.761 1.00 0.00 C ATOM 117 C PRO A 8 13.224 5.048 1.139 1.00 0.00 C ATOM 118 O PRO A 8 13.832 6.102 1.327 1.00 0.00 O ATOM 119 CB PRO A 8 11.522 5.870 2.783 1.00 0.00 C ATOM 120 CG PRO A 8 11.905 5.322 4.155 1.00 0.00 C ATOM 121 CD PRO A 8 12.045 3.801 4.021 1.00 0.00 C ATOM 0 HA PRO A 8 11.175 4.757 0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.069 6.788 2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.461 6.116 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.841 5.764 4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.144 5.573 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.030 3.457 4.337 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.312 3.273 4.631 1.00 0.00 H new ATOM 129 N ASP A 9 13.696 4.059 0.395 1.00 0.00 N ATOM 130 CA ASP A 9 14.996 4.160 -0.262 1.00 0.00 C ATOM 131 C ASP A 9 15.269 2.913 -1.096 1.00 0.00 C ATOM 132 O ASP A 9 14.883 1.805 -0.726 1.00 0.00 O ATOM 133 CB ASP A 9 16.111 4.318 0.775 1.00 0.00 C ATOM 134 CG ASP A 9 17.253 5.132 0.178 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.097 6.337 0.063 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.266 4.540 -0.156 1.00 0.00 O ATOM 0 H ASP A 9 13.204 3.181 0.230 1.00 0.00 H new ATOM 0 HA ASP A 9 14.977 5.036 -0.911 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.725 4.813 1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.473 3.338 1.086 1.00 0.00 H new ATOM 141 N LYS A 10 15.939 3.108 -2.230 1.00 0.00 N ATOM 142 CA LYS A 10 16.262 1.992 -3.118 1.00 0.00 C ATOM 143 C LYS A 10 14.986 1.317 -3.613 1.00 0.00 C ATOM 144 O LYS A 10 15.098 0.365 -4.367 1.00 0.00 O ATOM 145 CB LYS A 10 17.125 0.958 -2.392 1.00 0.00 C ATOM 146 CG LYS A 10 17.977 0.198 -3.411 1.00 0.00 C ATOM 147 CD LYS A 10 18.653 -0.990 -2.725 1.00 0.00 C ATOM 148 CE LYS A 10 19.302 -1.888 -3.782 1.00 0.00 C ATOM 149 NZ LYS A 10 20.660 -1.369 -4.109 1.00 0.00 N ATOM 150 OXT LYS A 10 13.917 1.763 -3.231 1.00 0.00 O ATOM 0 H LYS A 10 16.266 4.018 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 10 16.815 2.390 -3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.766 1.452 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.492 0.263 -1.841 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.354 -0.150 -4.235 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.729 0.861 -3.839 1.00 0.00 H new ATOM 0 HD2 LYS A 10 19.406 -0.637 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.920 -1.557 -2.151 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.371 -2.911 -3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.685 -1.915 -4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.101 -1.979 -4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 20.582 -0.400 -4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 21.246 -1.366 -3.250 1.00 0.00 H new TER 164 LYS A 10