USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 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 HE2:sc= -0.571 K(o=-0.57,f=-1.1) USER MOD Single : A 9 MET CE :methyl -91:sc= -0.149 (180deg=-0.747) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 2.557 16.987 -1.818 1.00 0.00 N ATOM 18 CA HIS A 3 1.316 16.411 -2.428 1.00 0.00 C ATOM 19 C HIS A 3 1.451 14.894 -2.587 1.00 0.00 C ATOM 20 O HIS A 3 1.207 14.349 -3.645 1.00 0.00 O ATOM 21 CB HIS A 3 1.191 17.085 -3.799 1.00 0.00 C ATOM 22 CG HIS A 3 2.468 16.899 -4.576 1.00 0.00 C ATOM 23 ND1 HIS A 3 2.633 15.872 -5.492 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.649 17.597 -4.579 1.00 0.00 C ATOM 25 CE1 HIS A 3 3.873 15.980 -6.003 1.00 0.00 C ATOM 26 NE2 HIS A 3 4.536 17.015 -5.480 1.00 0.00 N ATOM 0 HA HIS A 3 0.438 16.586 -1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.353 16.657 -4.350 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.981 18.147 -3.675 1.00 0.00 H new ATOM 0 HD1 HIS A 3 1.941 15.163 -5.735 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.859 18.467 -3.974 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.282 15.311 -6.746 1.00 0.00 H new ATOM 34 N TRP A 4 1.820 14.209 -1.539 1.00 0.00 N ATOM 35 CA TRP A 4 1.969 12.721 -1.624 1.00 0.00 C ATOM 36 C TRP A 4 0.634 12.031 -1.328 1.00 0.00 C ATOM 37 O TRP A 4 0.559 11.111 -0.536 1.00 0.00 O ATOM 38 CB TRP A 4 3.010 12.371 -0.551 1.00 0.00 C ATOM 39 CG TRP A 4 3.231 10.891 -0.520 1.00 0.00 C ATOM 40 CD1 TRP A 4 3.138 10.117 0.585 1.00 0.00 C ATOM 41 CD2 TRP A 4 3.572 9.998 -1.618 1.00 0.00 C ATOM 42 NE1 TRP A 4 3.400 8.806 0.234 1.00 0.00 N ATOM 43 CE2 TRP A 4 3.674 8.682 -1.113 1.00 0.00 C ATOM 44 CE3 TRP A 4 3.800 10.201 -2.989 1.00 0.00 C ATOM 45 CZ2 TRP A 4 3.992 7.604 -1.939 1.00 0.00 C ATOM 46 CZ3 TRP A 4 4.119 9.120 -3.824 1.00 0.00 C ATOM 47 CH2 TRP A 4 4.216 7.823 -3.300 1.00 0.00 C ATOM 0 H TRP A 4 2.026 14.613 -0.625 1.00 0.00 H new ATOM 0 HA TRP A 4 2.276 12.391 -2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.949 12.883 -0.762 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.670 12.717 0.425 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.898 10.466 1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.392 8.025 0.890 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.729 11.196 -3.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 4.064 6.607 -1.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.291 9.288 -4.877 1.00 0.00 H new ATOM 0 HH2 TRP A 4 4.463 6.995 -3.948 1.00 0.00 H new ATOM 58 N LEU A 5 -0.419 12.468 -1.957 1.00 0.00 N ATOM 59 CA LEU A 5 -1.745 11.837 -1.713 1.00 0.00 C ATOM 60 C LEU A 5 -2.095 10.821 -2.814 1.00 0.00 C ATOM 61 O LEU A 5 -3.216 10.361 -2.908 1.00 0.00 O ATOM 62 CB LEU A 5 -2.732 13.003 -1.694 1.00 0.00 C ATOM 63 CG LEU A 5 -2.543 13.799 -0.398 1.00 0.00 C ATOM 64 CD1 LEU A 5 -1.741 15.071 -0.683 1.00 0.00 C ATOM 65 CD2 LEU A 5 -3.911 14.176 0.176 1.00 0.00 C ATOM 0 H LEU A 5 -0.420 13.235 -2.630 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.764 11.271 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.570 13.647 -2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.754 12.631 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.002 13.186 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.610 15.633 0.242 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.765 14.803 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.277 15.684 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.775 14.742 1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.454 14.785 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.479 13.270 0.387 1.00 0.00 H new ATOM 77 N ARG A 6 -1.142 10.459 -3.636 1.00 0.00 N ATOM 78 CA ARG A 6 -1.407 9.460 -4.724 1.00 0.00 C ATOM 79 C ARG A 6 -2.502 9.939 -5.687 1.00 0.00 C ATOM 80 O ARG A 6 -3.016 9.167 -6.474 1.00 0.00 O ATOM 81 CB ARG A 6 -1.855 8.185 -4.005 1.00 0.00 C ATOM 82 CG ARG A 6 -1.336 6.963 -4.767 1.00 0.00 C ATOM 83 CD ARG A 6 -2.083 5.711 -4.300 1.00 0.00 C ATOM 84 NE ARG A 6 -1.320 4.571 -4.879 1.00 0.00 N ATOM 85 CZ ARG A 6 -1.822 3.885 -5.869 1.00 0.00 C ATOM 86 NH1 ARG A 6 -2.833 3.087 -5.662 1.00 0.00 N ATOM 87 NH2 ARG A 6 -1.313 3.999 -7.065 1.00 0.00 N ATOM 0 H ARG A 6 -0.186 10.813 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.516 9.304 -5.333 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.476 8.178 -2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.943 8.153 -3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.476 7.104 -5.839 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.266 6.844 -4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.115 5.653 -3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.115 5.714 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.405 4.326 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.231 3.000 -4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.226 2.550 -6.435 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.523 4.624 -7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.705 3.463 -7.839 1.00 0.00 H new ATOM 101 N GLY A 7 -2.860 11.194 -5.648 1.00 0.00 N ATOM 102 CA GLY A 7 -3.916 11.694 -6.581 1.00 0.00 C ATOM 103 C GLY A 7 -5.170 12.101 -5.800 1.00 0.00 C ATOM 104 O GLY A 7 -6.212 12.351 -6.375 1.00 0.00 O ATOM 0 H GLY A 7 -2.471 11.893 -5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.538 12.547 -7.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.167 10.919 -7.305 1.00 0.00 H new ATOM 108 N ASP A 8 -5.079 12.179 -4.500 1.00 0.00 N ATOM 109 CA ASP A 8 -6.263 12.581 -3.687 1.00 0.00 C ATOM 110 C ASP A 8 -6.336 14.104 -3.603 1.00 0.00 C ATOM 111 O ASP A 8 -5.930 14.806 -4.508 1.00 0.00 O ATOM 112 CB ASP A 8 -6.015 11.963 -2.308 1.00 0.00 C ATOM 113 CG ASP A 8 -7.305 11.320 -1.797 1.00 0.00 C ATOM 114 OD1 ASP A 8 -7.784 10.403 -2.443 1.00 0.00 O ATOM 115 OD2 ASP A 8 -7.793 11.757 -0.767 1.00 0.00 O ATOM 0 H ASP A 8 -4.234 11.981 -3.964 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.208 12.244 -4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.224 11.216 -2.370 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.677 12.729 -1.610 1.00 0.00 H new ATOM 120 N MET A 9 -6.847 14.615 -2.525 1.00 0.00 N ATOM 121 CA MET A 9 -6.947 16.095 -2.376 1.00 0.00 C ATOM 122 C MET A 9 -5.566 16.667 -2.046 1.00 0.00 C ATOM 123 O MET A 9 -5.303 17.097 -0.940 1.00 0.00 O ATOM 124 CB MET A 9 -7.912 16.314 -1.210 1.00 0.00 C ATOM 125 CG MET A 9 -9.317 15.865 -1.613 1.00 0.00 C ATOM 126 SD MET A 9 -10.531 16.602 -0.491 1.00 0.00 S ATOM 127 CE MET A 9 -10.474 18.280 -1.164 1.00 0.00 C ATOM 0 H MET A 9 -7.202 14.074 -1.736 1.00 0.00 H new ATOM 0 HA MET A 9 -7.297 16.587 -3.284 1.00 0.00 H new ATOM 0 HB2 MET A 9 -7.577 15.753 -0.338 1.00 0.00 H new ATOM 0 HB3 MET A 9 -7.923 17.367 -0.927 1.00 0.00 H new ATOM 0 HG2 MET A 9 -9.526 16.165 -2.640 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.387 14.778 -1.578 1.00 0.00 H new ATOM 0 HE1 MET A 9 -9.722 18.861 -0.630 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.216 18.239 -2.222 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.449 18.753 -1.046 1.00 0.00 H new ATOM 137 N ARG A 10 -4.682 16.665 -3.010 1.00 0.00 N ATOM 138 CA ARG A 10 -3.307 17.197 -2.783 1.00 0.00 C ATOM 139 C ARG A 10 -3.273 18.707 -3.018 1.00 0.00 C ATOM 140 O ARG A 10 -2.438 19.217 -3.739 1.00 0.00 O ATOM 141 CB ARG A 10 -2.421 16.469 -3.801 1.00 0.00 C ATOM 142 CG ARG A 10 -2.911 16.757 -5.224 1.00 0.00 C ATOM 143 CD ARG A 10 -1.812 16.398 -6.226 1.00 0.00 C ATOM 144 NE ARG A 10 -2.485 16.405 -7.555 1.00 0.00 N ATOM 145 CZ ARG A 10 -1.784 16.573 -8.642 1.00 0.00 C ATOM 146 NH1 ARG A 10 -0.924 15.664 -9.011 1.00 0.00 N ATOM 147 NH2 ARG A 10 -1.943 17.651 -9.362 1.00 0.00 N ATOM 0 H ARG A 10 -4.856 16.315 -3.952 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.968 17.032 -1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.386 16.793 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.441 15.396 -3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.811 16.179 -5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.177 17.809 -5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.996 17.120 -6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.382 15.421 -6.007 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.495 16.278 -7.615 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.800 14.822 -8.449 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.376 15.796 -9.861 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.616 18.362 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.395 17.782 -10.212 1.00 0.00 H new ATOM 161 N ARG A 11 -4.179 19.422 -2.415 1.00 0.00 N ATOM 162 CA ARG A 11 -4.210 20.902 -2.597 1.00 0.00 C ATOM 163 C ARG A 11 -3.184 21.572 -1.679 1.00 0.00 C ATOM 164 O ARG A 11 -3.473 21.895 -0.543 1.00 0.00 O ATOM 165 CB ARG A 11 -5.629 21.317 -2.210 1.00 0.00 C ATOM 166 CG ARG A 11 -6.592 20.952 -3.341 1.00 0.00 C ATOM 167 CD ARG A 11 -7.877 21.771 -3.201 1.00 0.00 C ATOM 168 NE ARG A 11 -8.537 21.678 -4.532 1.00 0.00 N ATOM 169 CZ ARG A 11 -8.902 22.764 -5.157 1.00 0.00 C ATOM 170 NH1 ARG A 11 -9.905 23.469 -4.708 1.00 0.00 N ATOM 171 NH2 ARG A 11 -8.265 23.145 -6.230 1.00 0.00 N ATOM 0 H ARG A 11 -4.902 19.046 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.962 21.198 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.927 20.817 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.666 22.389 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.126 21.148 -4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.821 19.887 -3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.517 21.371 -2.414 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.659 22.806 -2.939 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.704 20.765 -4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.403 23.171 -3.869 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.191 24.318 -5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.481 22.594 -6.581 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.551 23.994 -6.718 1.00 0.00 H new ATOM 185 N CYS A 12 -1.988 21.781 -2.162 1.00 0.00 N ATOM 186 CA CYS A 12 -0.945 22.430 -1.317 1.00 0.00 C ATOM 187 C CYS A 12 -1.009 23.952 -1.474 1.00 0.00 C ATOM 188 O CYS A 12 -1.567 24.458 -2.427 1.00 0.00 O ATOM 189 CB CYS A 12 0.384 21.891 -1.844 1.00 0.00 C ATOM 190 SG CYS A 12 1.639 22.005 -0.545 1.00 0.00 S ATOM 0 H CYS A 12 -1.689 21.530 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.079 22.215 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.268 20.855 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.698 22.460 -2.719 1.00 0.00 H new ATOM 0 HG CYS A 12 2.769 21.544 -0.992 1.00 0.00 H new