USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 3 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.52) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 12.233 16.394 -8.596 1.00 0.00 N ATOM 18 CA HIS A 3 11.049 15.485 -8.617 1.00 0.00 C ATOM 19 C HIS A 3 10.391 15.428 -7.238 1.00 0.00 C ATOM 20 O HIS A 3 10.522 16.328 -6.433 1.00 0.00 O ATOM 21 CB HIS A 3 11.611 14.118 -9.020 1.00 0.00 C ATOM 22 CG HIS A 3 12.679 13.693 -8.048 1.00 0.00 C ATOM 23 ND1 HIS A 3 14.028 13.879 -8.308 1.00 0.00 N ATOM 24 CD2 HIS A 3 12.613 13.093 -6.816 1.00 0.00 C ATOM 25 CE1 HIS A 3 14.714 13.401 -7.254 1.00 0.00 C ATOM 26 NE2 HIS A 3 13.899 12.911 -6.315 1.00 0.00 N ATOM 0 HA HIS A 3 10.277 15.824 -9.308 1.00 0.00 H new ATOM 0 HB2 HIS A 3 10.811 13.378 -9.040 1.00 0.00 H new ATOM 0 HB3 HIS A 3 12.024 14.168 -10.028 1.00 0.00 H new ATOM 0 HD2 HIS A 3 11.702 12.806 -6.312 1.00 0.00 H new ATOM 0 HE1 HIS A 3 15.791 13.412 -7.176 1.00 0.00 H new ATOM 0 HE2 HIS A 3 14.163 12.493 -5.423 1.00 0.00 H new ATOM 34 N TRP A 4 9.676 14.373 -6.975 1.00 0.00 N ATOM 35 CA TRP A 4 8.969 14.227 -5.665 1.00 0.00 C ATOM 36 C TRP A 4 9.951 13.800 -4.565 1.00 0.00 C ATOM 37 O TRP A 4 10.051 12.635 -4.230 1.00 0.00 O ATOM 38 CB TRP A 4 7.932 13.123 -5.935 1.00 0.00 C ATOM 39 CG TRP A 4 7.335 12.647 -4.651 1.00 0.00 C ATOM 40 CD1 TRP A 4 7.447 11.390 -4.163 1.00 0.00 C ATOM 41 CD2 TRP A 4 6.549 13.395 -3.683 1.00 0.00 C ATOM 42 NE1 TRP A 4 6.779 11.320 -2.956 1.00 0.00 N ATOM 43 CE2 TRP A 4 6.211 12.531 -2.617 1.00 0.00 C ATOM 44 CE3 TRP A 4 6.102 14.726 -3.625 1.00 0.00 C ATOM 45 CZ2 TRP A 4 5.459 12.971 -1.532 1.00 0.00 C ATOM 46 CZ3 TRP A 4 5.345 15.172 -2.533 1.00 0.00 C ATOM 47 CH2 TRP A 4 5.026 14.296 -1.489 1.00 0.00 C ATOM 0 H TRP A 4 9.547 13.592 -7.618 1.00 0.00 H new ATOM 0 HA TRP A 4 8.516 15.156 -5.319 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.148 13.503 -6.589 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.405 12.290 -6.455 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.972 10.575 -4.639 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.714 10.477 -2.386 1.00 0.00 H new ATOM 0 HE3 TRP A 4 6.343 15.409 -4.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.213 12.292 -0.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.006 16.197 -2.497 1.00 0.00 H new ATOM 0 HH2 TRP A 4 4.444 14.646 -0.649 1.00 0.00 H new ATOM 58 N LEU A 5 10.677 14.737 -4.000 1.00 0.00 N ATOM 59 CA LEU A 5 11.651 14.381 -2.925 1.00 0.00 C ATOM 60 C LEU A 5 11.238 14.952 -1.553 1.00 0.00 C ATOM 61 O LEU A 5 10.963 16.130 -1.406 1.00 0.00 O ATOM 62 CB LEU A 5 12.982 14.984 -3.383 1.00 0.00 C ATOM 63 CG LEU A 5 12.884 16.513 -3.397 1.00 0.00 C ATOM 64 CD1 LEU A 5 13.571 17.086 -2.155 1.00 0.00 C ATOM 65 CD2 LEU A 5 13.571 17.060 -4.651 1.00 0.00 C ATOM 0 H LEU A 5 10.636 15.728 -4.238 1.00 0.00 H new ATOM 0 HA LEU A 5 11.706 13.301 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.783 14.668 -2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.234 14.618 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 5 11.834 16.804 -3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.499 18.174 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.083 16.701 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 5 14.621 16.792 -2.151 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.500 18.148 -4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.620 16.764 -4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.082 16.658 -5.538 1.00 0.00 H new ATOM 77 N ARG A 6 11.240 14.116 -0.548 1.00 0.00 N ATOM 78 CA ARG A 6 10.906 14.557 0.848 1.00 0.00 C ATOM 79 C ARG A 6 9.723 15.541 0.913 1.00 0.00 C ATOM 80 O ARG A 6 9.810 16.567 1.556 1.00 0.00 O ATOM 81 CB ARG A 6 12.186 15.245 1.340 1.00 0.00 C ATOM 82 CG ARG A 6 12.773 14.466 2.519 1.00 0.00 C ATOM 83 CD ARG A 6 12.024 14.845 3.798 1.00 0.00 C ATOM 84 NE ARG A 6 11.217 13.642 4.145 1.00 0.00 N ATOM 85 CZ ARG A 6 10.213 13.748 4.971 1.00 0.00 C ATOM 86 NH1 ARG A 6 9.121 14.356 4.597 1.00 0.00 N ATOM 87 NH2 ARG A 6 10.303 13.246 6.171 1.00 0.00 N ATOM 0 H ARG A 6 11.463 13.124 -0.634 1.00 0.00 H new ATOM 0 HA ARG A 6 10.597 13.706 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.914 15.301 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 6 11.966 16.269 1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.690 13.394 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.834 14.690 2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.717 15.100 4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.387 15.715 3.639 1.00 0.00 H new ATOM 0 HE ARG A 6 11.449 12.736 3.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.052 14.749 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.336 14.439 5.243 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.157 12.771 6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.519 13.328 6.818 1.00 0.00 H new ATOM 101 N GLY A 7 8.616 15.238 0.289 1.00 0.00 N ATOM 102 CA GLY A 7 7.449 16.170 0.368 1.00 0.00 C ATOM 103 C GLY A 7 7.615 17.335 -0.614 1.00 0.00 C ATOM 104 O GLY A 7 6.675 17.738 -1.272 1.00 0.00 O ATOM 0 H GLY A 7 8.468 14.396 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.530 15.629 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.354 16.555 1.383 1.00 0.00 H new ATOM 108 N ASP A 8 8.796 17.888 -0.717 1.00 0.00 N ATOM 109 CA ASP A 8 9.003 19.031 -1.651 1.00 0.00 C ATOM 110 C ASP A 8 9.226 18.500 -3.065 1.00 0.00 C ATOM 111 O ASP A 8 10.264 17.952 -3.366 1.00 0.00 O ATOM 112 CB ASP A 8 10.266 19.728 -1.141 1.00 0.00 C ATOM 113 CG ASP A 8 9.911 20.644 0.031 1.00 0.00 C ATOM 114 OD1 ASP A 8 9.285 21.663 -0.209 1.00 0.00 O ATOM 115 OD2 ASP A 8 10.271 20.311 1.148 1.00 0.00 O ATOM 0 H ASP A 8 9.623 17.597 -0.196 1.00 0.00 H new ATOM 0 HA ASP A 8 8.149 19.707 -1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.000 18.987 -0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.722 20.308 -1.943 1.00 0.00 H new ATOM 120 N MET A 9 8.268 18.653 -3.941 1.00 0.00 N ATOM 121 CA MET A 9 8.460 18.131 -5.325 1.00 0.00 C ATOM 122 C MET A 9 9.251 19.130 -6.169 1.00 0.00 C ATOM 123 O MET A 9 9.739 18.808 -7.236 1.00 0.00 O ATOM 124 CB MET A 9 7.046 17.925 -5.884 1.00 0.00 C ATOM 125 CG MET A 9 6.298 19.261 -5.944 1.00 0.00 C ATOM 126 SD MET A 9 4.629 18.989 -6.595 1.00 0.00 S ATOM 127 CE MET A 9 4.978 19.388 -8.327 1.00 0.00 C ATOM 0 H MET A 9 7.374 19.110 -3.762 1.00 0.00 H new ATOM 0 HA MET A 9 9.029 17.202 -5.337 1.00 0.00 H new ATOM 0 HB2 MET A 9 7.102 17.487 -6.880 1.00 0.00 H new ATOM 0 HB3 MET A 9 6.498 17.222 -5.257 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.244 19.705 -4.950 1.00 0.00 H new ATOM 0 HG3 MET A 9 6.838 19.964 -6.579 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.067 19.282 -8.916 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.339 20.414 -8.398 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.739 18.708 -8.711 1.00 0.00 H new ATOM 137 N ARG A 10 9.407 20.330 -5.687 1.00 0.00 N ATOM 138 CA ARG A 10 10.195 21.345 -6.443 1.00 0.00 C ATOM 139 C ARG A 10 11.351 21.853 -5.581 1.00 0.00 C ATOM 140 O ARG A 10 11.625 23.037 -5.522 1.00 0.00 O ATOM 141 CB ARG A 10 9.216 22.478 -6.770 1.00 0.00 C ATOM 142 CG ARG A 10 8.535 22.955 -5.485 1.00 0.00 C ATOM 143 CD ARG A 10 8.241 24.454 -5.584 1.00 0.00 C ATOM 144 NE ARG A 10 7.988 24.885 -4.181 1.00 0.00 N ATOM 145 CZ ARG A 10 8.936 25.455 -3.489 1.00 0.00 C ATOM 146 NH1 ARG A 10 9.532 26.523 -3.948 1.00 0.00 N ATOM 147 NH2 ARG A 10 9.290 24.954 -2.338 1.00 0.00 N ATOM 0 H ARG A 10 9.022 20.654 -4.800 1.00 0.00 H new ATOM 0 HA ARG A 10 10.631 20.931 -7.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 9.746 23.306 -7.241 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.468 22.131 -7.483 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.609 22.403 -5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.176 22.756 -4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.082 24.994 -6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.376 24.647 -6.219 1.00 0.00 H new ATOM 0 HE ARG A 10 7.071 24.734 -3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.257 26.913 -4.849 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.273 26.967 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.826 24.119 -1.981 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.031 25.397 -1.795 1.00 0.00 H new ATOM 161 N ARG A 11 12.018 20.967 -4.903 1.00 0.00 N ATOM 162 CA ARG A 11 13.149 21.390 -4.023 1.00 0.00 C ATOM 163 C ARG A 11 14.444 21.541 -4.829 1.00 0.00 C ATOM 164 O ARG A 11 15.307 20.686 -4.802 1.00 0.00 O ATOM 165 CB ARG A 11 13.279 20.273 -2.986 1.00 0.00 C ATOM 166 CG ARG A 11 13.440 20.882 -1.592 1.00 0.00 C ATOM 167 CD ARG A 11 14.920 21.156 -1.325 1.00 0.00 C ATOM 168 NE ARG A 11 14.944 22.450 -0.588 1.00 0.00 N ATOM 169 CZ ARG A 11 15.304 22.479 0.665 1.00 0.00 C ATOM 170 NH1 ARG A 11 14.431 22.227 1.601 1.00 0.00 N ATOM 171 NH2 ARG A 11 16.538 22.761 0.982 1.00 0.00 N ATOM 0 H ARG A 11 11.832 19.964 -4.917 1.00 0.00 H new ATOM 0 HA ARG A 11 12.966 22.360 -3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.397 19.633 -3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.138 19.644 -3.220 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.869 21.807 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.043 20.202 -0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.369 20.357 -0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.484 21.221 -2.256 1.00 0.00 H new ATOM 0 HE ARG A 11 14.679 23.313 -1.063 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.466 22.007 1.353 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.713 22.250 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.220 22.959 0.250 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.820 22.784 1.962 1.00 0.00 H new ATOM 185 N CYS A 12 14.587 22.628 -5.537 1.00 0.00 N ATOM 186 CA CYS A 12 15.828 22.843 -6.335 1.00 0.00 C ATOM 187 C CYS A 12 16.793 23.750 -5.567 1.00 0.00 C ATOM 188 O CYS A 12 16.481 24.225 -4.493 1.00 0.00 O ATOM 189 CB CYS A 12 15.362 23.512 -7.629 1.00 0.00 C ATOM 190 SG CYS A 12 14.139 22.462 -8.463 1.00 0.00 S ATOM 0 H CYS A 12 13.898 23.377 -5.597 1.00 0.00 H new ATOM 0 HA CYS A 12 16.360 21.913 -6.535 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.927 24.487 -7.408 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.214 23.685 -8.286 1.00 0.00 H new ATOM 0 HG CYS A 12 13.747 23.039 -9.560 1.00 0.00 H new