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 X(o=0,f=-0.0025) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.430 0.719 -4.052 1.00 0.00 N ATOM 2 CA LEU A 1 -4.588 -0.138 -3.666 1.00 0.00 C ATOM 3 C LEU A 1 -4.124 -1.198 -2.672 1.00 0.00 C ATOM 4 O LEU A 1 -4.521 -1.196 -1.507 1.00 0.00 O ATOM 5 CB LEU A 1 -5.164 -0.816 -4.921 1.00 0.00 C ATOM 6 CG LEU A 1 -6.694 -0.672 -4.956 1.00 0.00 C ATOM 7 CD1 LEU A 1 -7.310 -1.316 -3.710 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.072 0.812 -5.003 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.744 1.443 -4.730 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.044 1.183 -3.205 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.693 0.130 -4.491 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.361 0.476 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.730 -0.368 -5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.892 -1.871 -4.929 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.076 -1.174 -5.845 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.394 -1.209 -3.743 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.050 -2.374 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.924 -0.823 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.157 0.910 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.682 1.315 -4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.646 1.268 -5.897 1.00 0.00 H new ATOM 22 N GLY A 2 -3.276 -2.106 -3.148 1.00 0.00 N ATOM 23 CA GLY A 2 -2.758 -3.173 -2.296 1.00 0.00 C ATOM 24 C GLY A 2 -1.240 -3.264 -2.404 1.00 0.00 C ATOM 25 O GLY A 2 -0.690 -4.302 -2.771 1.00 0.00 O ATOM 0 H GLY A 2 -2.936 -2.125 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.043 -2.988 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.205 -4.124 -2.585 1.00 0.00 H new ATOM 29 N ALA A 3 -0.570 -2.162 -2.079 1.00 0.00 N ATOM 30 CA ALA A 3 0.889 -2.124 -2.140 1.00 0.00 C ATOM 31 C ALA A 3 1.490 -2.541 -0.802 1.00 0.00 C ATOM 32 O ALA A 3 0.814 -2.533 0.227 1.00 0.00 O ATOM 33 CB ALA A 3 1.374 -0.714 -2.484 1.00 0.00 C ATOM 0 H ALA A 3 -1.007 -1.292 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 3 1.210 -2.819 -2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.463 -0.704 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.971 -0.417 -3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.033 -0.015 -1.720 1.00 0.00 H new ATOM 39 N SER A 4 2.769 -2.902 -0.829 1.00 0.00 N ATOM 40 CA SER A 4 3.457 -3.320 0.389 1.00 0.00 C ATOM 41 C SER A 4 4.613 -2.382 0.695 1.00 0.00 C ATOM 42 O SER A 4 5.144 -1.711 -0.189 1.00 0.00 O ATOM 43 CB SER A 4 3.990 -4.746 0.247 1.00 0.00 C ATOM 44 OG SER A 4 4.286 -5.267 1.536 1.00 0.00 O ATOM 0 H SER A 4 3.345 -2.914 -1.670 1.00 0.00 H new ATOM 0 HA SER A 4 2.738 -3.287 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.252 -5.375 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.885 -4.752 -0.375 1.00 0.00 H new ATOM 0 HG SER A 4 4.626 -6.182 1.449 1.00 0.00 H new ATOM 50 N TRP A 5 4.988 -2.337 1.967 1.00 0.00 N ATOM 51 CA TRP A 5 6.071 -1.471 2.402 1.00 0.00 C ATOM 52 C TRP A 5 7.381 -2.242 2.511 1.00 0.00 C ATOM 53 O TRP A 5 7.411 -3.400 2.928 1.00 0.00 O ATOM 54 CB TRP A 5 5.741 -0.866 3.765 1.00 0.00 C ATOM 55 CG TRP A 5 6.346 0.491 3.861 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.888 1.589 3.224 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.510 0.910 4.621 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.700 2.664 3.548 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.716 2.292 4.410 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.397 0.226 5.468 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.770 2.974 5.021 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.456 0.906 6.084 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.644 2.276 5.861 1.00 0.00 C ATOM 0 H TRP A 5 4.559 -2.888 2.711 1.00 0.00 H new ATOM 0 HA TRP A 5 6.185 -0.682 1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.661 -0.805 3.897 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.124 -1.504 4.561 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.030 1.624 2.569 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.565 3.611 3.195 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.262 -0.831 5.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.909 4.031 4.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.131 0.371 6.735 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.464 2.793 6.338 1.00 0.00 H new ATOM 74 N HIS A 6 8.464 -1.571 2.138 1.00 0.00 N ATOM 75 CA HIS A 6 9.790 -2.173 2.197 1.00 0.00 C ATOM 76 C HIS A 6 10.766 -1.203 2.857 1.00 0.00 C ATOM 77 O HIS A 6 11.507 -1.566 3.770 1.00 0.00 O ATOM 78 CB HIS A 6 10.287 -2.512 0.785 1.00 0.00 C ATOM 79 CG HIS A 6 10.162 -3.993 0.538 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.255 -4.844 0.589 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.082 -4.785 0.235 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.812 -6.087 0.323 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.496 -6.107 0.100 1.00 0.00 N ATOM 0 H HIS A 6 8.450 -0.612 1.792 1.00 0.00 H new ATOM 0 HA HIS A 6 9.731 -3.091 2.782 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.708 -1.961 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.326 -2.202 0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.067 -4.436 0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.445 -6.962 0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.918 -6.917 -0.122 1.00 0.00 H new ATOM 91 N ARG A 7 10.746 0.042 2.381 1.00 0.00 N ATOM 92 CA ARG A 7 11.622 1.087 2.918 1.00 0.00 C ATOM 93 C ARG A 7 11.521 2.352 2.055 1.00 0.00 C ATOM 94 O ARG A 7 11.141 2.281 0.886 1.00 0.00 O ATOM 95 CB ARG A 7 13.089 0.620 2.951 1.00 0.00 C ATOM 96 CG ARG A 7 13.527 0.399 4.401 1.00 0.00 C ATOM 97 CD ARG A 7 14.793 -0.461 4.431 1.00 0.00 C ATOM 98 NE ARG A 7 15.673 -0.043 5.524 1.00 0.00 N ATOM 99 CZ ARG A 7 16.786 -0.718 5.841 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.141 -1.795 5.180 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.531 -0.297 6.826 1.00 0.00 N ATOM 0 H ARG A 7 10.134 0.353 1.626 1.00 0.00 H new ATOM 0 HA ARG A 7 11.298 1.302 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.200 -0.303 2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.729 1.365 2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.715 1.358 4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.730 -0.090 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.524 -1.510 4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.319 -0.377 3.480 1.00 0.00 H new ATOM 0 HE ARG A 7 15.431 0.789 6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.565 -2.133 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.992 -2.294 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.264 0.539 7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.380 -0.804 7.076 1.00 0.00 H new ATOM 115 N PRO A 8 11.862 3.525 2.614 1.00 0.00 N ATOM 116 CA PRO A 8 11.804 4.792 1.865 1.00 0.00 C ATOM 117 C PRO A 8 13.051 5.023 1.018 1.00 0.00 C ATOM 118 O PRO A 8 13.742 6.033 1.156 1.00 0.00 O ATOM 119 CB PRO A 8 11.707 5.821 2.978 1.00 0.00 C ATOM 120 CG PRO A 8 12.303 5.188 4.231 1.00 0.00 C ATOM 121 CD PRO A 8 12.323 3.671 4.014 1.00 0.00 C ATOM 0 HA PRO A 8 10.980 4.824 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.248 6.729 2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.669 6.107 3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.311 5.564 4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.709 5.442 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.321 3.257 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.663 3.155 4.711 1.00 0.00 H new ATOM 129 N ASP A 9 13.325 4.067 0.144 1.00 0.00 N ATOM 130 CA ASP A 9 14.489 4.156 -0.732 1.00 0.00 C ATOM 131 C ASP A 9 14.303 5.272 -1.756 1.00 0.00 C ATOM 132 O ASP A 9 13.400 5.225 -2.590 1.00 0.00 O ATOM 133 CB ASP A 9 14.705 2.833 -1.472 1.00 0.00 C ATOM 134 CG ASP A 9 13.423 2.439 -2.196 1.00 0.00 C ATOM 135 OD1 ASP A 9 12.615 1.751 -1.595 1.00 0.00 O ATOM 136 OD2 ASP A 9 13.268 2.831 -3.341 1.00 0.00 O ATOM 0 H ASP A 9 12.763 3.225 0.021 1.00 0.00 H new ATOM 0 HA ASP A 9 15.359 4.373 -0.112 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.522 2.933 -2.186 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.991 2.053 -0.767 1.00 0.00 H new ATOM 141 N LYS A 10 15.173 6.276 -1.681 1.00 0.00 N ATOM 142 CA LYS A 10 15.100 7.403 -2.606 1.00 0.00 C ATOM 143 C LYS A 10 15.767 7.047 -3.932 1.00 0.00 C ATOM 144 O LYS A 10 16.014 5.873 -4.151 1.00 0.00 O ATOM 145 CB LYS A 10 15.795 8.630 -2.012 1.00 0.00 C ATOM 146 CG LYS A 10 14.795 9.428 -1.174 1.00 0.00 C ATOM 147 CD LYS A 10 15.454 10.719 -0.683 1.00 0.00 C ATOM 148 CE LYS A 10 14.409 11.836 -0.625 1.00 0.00 C ATOM 149 NZ LYS A 10 14.378 12.553 -1.930 1.00 0.00 N ATOM 150 OXT LYS A 10 16.022 7.954 -4.707 1.00 0.00 O ATOM 0 H LYS A 10 15.928 6.333 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 10 14.048 7.630 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.638 8.320 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.197 9.255 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.912 9.662 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.460 8.833 -0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.891 10.564 0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.267 11.002 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.427 11.419 -0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.649 12.532 0.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.668 13.312 -1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.314 12.963 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.130 11.885 -2.687 1.00 0.00 H new TER 164 LYS A 10