USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 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 24 HIS : no HD1:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 31 HIS : no HD1:sc= -0.584 K(o=-0.58,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.166 0.314 9.702 1.00 0.00 N ATOM 18 CA HIS A 24 -4.267 0.535 10.825 1.00 0.00 C ATOM 19 C HIS A 24 -2.828 0.332 10.357 1.00 0.00 C ATOM 20 O HIS A 24 -2.549 -0.579 9.579 1.00 0.00 O ATOM 21 CB HIS A 24 -4.627 -0.400 11.986 1.00 0.00 C ATOM 22 CG HIS A 24 -4.469 -1.867 11.677 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.438 -2.595 11.005 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.457 -2.760 11.933 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.985 -3.855 10.897 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.781 -4.023 11.448 1.00 0.00 N ATOM 0 HA HIS A 24 -4.370 1.556 11.192 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.001 -0.152 12.843 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.660 -0.212 12.281 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.536 -2.515 12.441 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.537 -4.648 10.415 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.227 -4.878 11.501 1.00 0.00 H new ATOM 34 N TRP A 25 -1.919 1.193 10.820 1.00 0.00 N ATOM 35 CA TRP A 25 -0.524 1.160 10.420 1.00 0.00 C ATOM 36 C TRP A 25 0.199 0.012 11.120 1.00 0.00 C ATOM 37 O TRP A 25 0.307 0.002 12.345 1.00 0.00 O ATOM 38 CB TRP A 25 0.139 2.498 10.749 1.00 0.00 C ATOM 39 CG TRP A 25 1.576 2.605 10.344 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.637 2.543 11.177 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.130 2.810 9.012 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.806 2.725 10.466 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.548 2.912 9.124 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.580 2.934 7.719 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.371 3.155 8.016 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.396 3.178 6.600 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.789 3.293 6.746 1.00 0.00 C ATOM 0 H TRP A 25 -2.138 1.934 11.486 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.463 0.995 9.344 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.422 3.295 10.260 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.065 2.669 11.823 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.579 2.376 12.242 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.739 2.722 10.879 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.512 2.840 7.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.441 3.235 8.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.949 3.278 5.622 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.410 3.487 5.884 1.00 0.00 H new ATOM 58 N ASP A 26 0.713 -0.939 10.333 1.00 0.00 N ATOM 59 CA ASP A 26 1.552 -2.020 10.820 1.00 0.00 C ATOM 60 C ASP A 26 3.002 -1.549 10.768 1.00 0.00 C ATOM 61 O ASP A 26 3.565 -1.392 9.687 1.00 0.00 O ATOM 62 CB ASP A 26 1.339 -3.266 9.957 1.00 0.00 C ATOM 63 CG ASP A 26 2.364 -4.349 10.278 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.261 -4.926 11.383 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.241 -4.573 9.416 1.00 0.00 O ATOM 0 H ASP A 26 0.551 -0.973 9.327 1.00 0.00 H new ATOM 0 HA ASP A 26 1.295 -2.283 11.846 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.334 -3.655 10.119 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.410 -2.997 8.903 1.00 0.00 H new ATOM 70 N LEU A 27 3.595 -1.332 11.948 1.00 0.00 N ATOM 71 CA LEU A 27 4.969 -0.878 12.120 1.00 0.00 C ATOM 72 C LEU A 27 5.979 -1.874 11.544 1.00 0.00 C ATOM 73 O LEU A 27 6.993 -1.455 10.994 1.00 0.00 O ATOM 74 CB LEU A 27 5.248 -0.670 13.617 1.00 0.00 C ATOM 75 CG LEU A 27 4.458 0.499 14.231 1.00 0.00 C ATOM 76 CD1 LEU A 27 4.419 0.350 15.755 1.00 0.00 C ATOM 77 CD2 LEU A 27 5.106 1.847 13.883 1.00 0.00 C ATOM 0 H LEU A 27 3.111 -1.474 12.835 1.00 0.00 H new ATOM 0 HA LEU A 27 5.084 0.059 11.576 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.003 -1.586 14.155 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.314 -0.492 13.759 1.00 0.00 H new ATOM 0 HG LEU A 27 3.448 0.476 13.821 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.859 1.179 16.187 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.934 -0.591 16.016 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.436 0.355 16.147 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.527 2.655 14.330 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.124 1.872 14.271 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.128 1.972 12.800 1.00 0.00 H new ATOM 89 N LEU A 28 5.711 -3.181 11.683 1.00 0.00 N ATOM 90 CA LEU A 28 6.630 -4.247 11.298 1.00 0.00 C ATOM 91 C LEU A 28 7.062 -4.115 9.836 1.00 0.00 C ATOM 92 O LEU A 28 8.257 -4.060 9.551 1.00 0.00 O ATOM 93 CB LEU A 28 5.972 -5.607 11.583 1.00 0.00 C ATOM 94 CG LEU A 28 6.833 -6.820 11.190 1.00 0.00 C ATOM 95 CD1 LEU A 28 8.156 -6.863 11.965 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.043 -8.104 11.464 1.00 0.00 C ATOM 0 H LEU A 28 4.834 -3.526 12.073 1.00 0.00 H new ATOM 0 HA LEU A 28 7.540 -4.167 11.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.740 -5.670 12.646 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.025 -5.659 11.046 1.00 0.00 H new ATOM 0 HG LEU A 28 7.073 -6.732 10.130 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.731 -7.736 11.655 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.729 -5.959 11.758 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.950 -6.925 13.034 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.647 -8.969 11.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.794 -8.159 12.524 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.126 -8.099 10.875 1.00 0.00 H new ATOM 108 N VAL A 29 6.092 -4.060 8.918 1.00 0.00 N ATOM 109 CA VAL A 29 6.334 -3.933 7.486 1.00 0.00 C ATOM 110 C VAL A 29 6.397 -2.454 7.079 1.00 0.00 C ATOM 111 O VAL A 29 7.068 -2.123 6.104 1.00 0.00 O ATOM 112 CB VAL A 29 5.245 -4.694 6.711 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.460 -4.602 5.194 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.217 -6.176 7.109 1.00 0.00 C ATOM 0 H VAL A 29 5.102 -4.104 9.158 1.00 0.00 H new ATOM 0 HA VAL A 29 7.299 -4.375 7.239 1.00 0.00 H new ATOM 0 HB VAL A 29 4.296 -4.224 6.968 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.671 -5.152 4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.434 -3.557 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.428 -5.032 4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.438 -6.689 6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.183 -6.630 6.889 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.010 -6.262 8.176 1.00 0.00 H new ATOM 124 N ARG A 30 5.703 -1.576 7.816 1.00 0.00 N ATOM 125 CA ARG A 30 5.555 -0.156 7.521 1.00 0.00 C ATOM 126 C ARG A 30 4.590 0.036 6.351 1.00 0.00 C ATOM 127 O ARG A 30 4.961 0.586 5.315 1.00 0.00 O ATOM 128 CB ARG A 30 6.908 0.545 7.303 1.00 0.00 C ATOM 129 CG ARG A 30 7.790 0.471 8.556 1.00 0.00 C ATOM 130 CD ARG A 30 9.018 1.377 8.432 1.00 0.00 C ATOM 131 NE ARG A 30 8.645 2.798 8.434 1.00 0.00 N ATOM 132 CZ ARG A 30 9.505 3.817 8.282 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.817 3.590 8.121 1.00 0.00 N ATOM 134 NH2 ARG A 30 9.047 5.075 8.291 1.00 0.00 N ATOM 0 H ARG A 30 5.212 -1.853 8.666 1.00 0.00 H new ATOM 0 HA ARG A 30 5.122 0.331 8.395 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.427 0.082 6.464 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.739 1.589 7.037 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.208 0.763 9.430 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.111 -0.558 8.716 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.702 1.179 9.257 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.553 1.142 7.512 1.00 0.00 H new ATOM 0 HE ARG A 30 7.659 3.027 8.560 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.172 2.634 8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.460 4.374 8.006 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.050 5.254 8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.695 5.854 8.176 1.00 0.00 H new ATOM 148 N HIS A 31 3.343 -0.416 6.531 1.00 0.00 N ATOM 149 CA HIS A 31 2.259 -0.198 5.582 1.00 0.00 C ATOM 150 C HIS A 31 0.911 -0.153 6.300 1.00 0.00 C ATOM 151 O HIS A 31 0.792 -0.607 7.438 1.00 0.00 O ATOM 152 CB HIS A 31 2.277 -1.246 4.459 1.00 0.00 C ATOM 153 CG HIS A 31 2.105 -2.688 4.878 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.794 -3.080 6.171 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.174 -3.858 4.161 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.703 -4.420 6.176 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.922 -4.956 4.976 1.00 0.00 N ATOM 0 H HIS A 31 3.061 -0.950 7.353 1.00 0.00 H new ATOM 0 HA HIS A 31 2.412 0.773 5.110 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.486 -1.000 3.751 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.223 -1.157 3.924 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.395 -3.917 3.105 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.477 -5.001 7.058 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.908 -5.942 4.716 1.00 0.00 H new ATOM 165 N TRP A 32 -0.103 0.383 5.613 1.00 0.00 N ATOM 166 CA TRP A 32 -1.477 0.418 6.088 1.00 0.00 C ATOM 167 C TRP A 32 -2.152 -0.920 5.800 1.00 0.00 C ATOM 168 O TRP A 32 -2.287 -1.307 4.640 1.00 0.00 O ATOM 169 CB TRP A 32 -2.234 1.567 5.415 1.00 0.00 C ATOM 170 CG TRP A 32 -1.823 2.931 5.872 1.00 0.00 C ATOM 171 CD1 TRP A 32 -1.020 3.787 5.202 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.156 3.597 7.124 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.829 4.933 5.948 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.506 4.866 7.149 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.934 3.252 8.250 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.621 5.745 8.236 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.062 4.129 9.343 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.406 5.372 9.338 1.00 0.00 C ATOM 0 H TRP A 32 0.018 0.811 4.695 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.486 0.588 7.165 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.088 1.499 4.337 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.301 1.441 5.601 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.591 3.602 4.228 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.261 5.726 5.650 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.440 2.298 8.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.112 6.697 8.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.668 3.845 10.191 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.506 6.039 10.181 1.00 0.00 H new ATOM 189 N VAL A 33 -2.581 -1.612 6.859 1.00 0.00 N ATOM 190 CA VAL A 33 -3.302 -2.871 6.782 1.00 0.00 C ATOM 191 C VAL A 33 -4.783 -2.554 6.966 1.00 0.00 C ATOM 192 O VAL A 33 -5.218 -2.257 8.076 1.00 0.00 O ATOM 193 CB VAL A 33 -2.781 -3.840 7.859 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.559 -5.162 7.837 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.298 -4.142 7.627 1.00 0.00 C ATOM 0 H VAL A 33 -2.429 -1.297 7.817 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.152 -3.361 5.820 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.919 -3.359 8.828 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.169 -5.826 8.608 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.614 -4.966 8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.447 -5.634 6.861 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.942 -4.828 8.395 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.169 -4.598 6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.726 -3.215 7.675 1.00 0.00 H new