USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 31 HIS :FLIP no HD1:sc= -5.31! C(o=-5.8!,f=-5.3!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.276 10.086 -1.700 1.00 0.00 N ATOM 40 CA VAL A 20 -10.506 9.366 -2.022 1.00 0.00 C ATOM 41 C VAL A 20 -10.401 7.895 -1.623 1.00 0.00 C ATOM 42 O VAL A 20 -9.313 7.319 -1.640 1.00 0.00 O ATOM 43 CB VAL A 20 -10.821 9.456 -3.530 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.392 10.822 -3.877 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.574 9.169 -4.352 1.00 0.00 C ATOM 0 HA VAL A 20 -11.311 9.835 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.571 8.703 -3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.608 10.866 -4.945 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.311 10.986 -3.314 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.667 11.595 -3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.814 9.237 -5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.801 9.898 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.212 8.166 -4.125 1.00 0.00 H new ATOM 55 N PRO A 21 -11.532 7.261 -1.262 1.00 0.00 N ATOM 56 CA PRO A 21 -11.553 5.855 -0.866 1.00 0.00 C ATOM 57 C PRO A 21 -10.595 5.004 -1.693 1.00 0.00 C ATOM 58 O PRO A 21 -9.932 4.109 -1.169 1.00 0.00 O ATOM 59 CB PRO A 21 -13.003 5.456 -1.133 1.00 0.00 C ATOM 60 CG PRO A 21 -13.782 6.698 -0.858 1.00 0.00 C ATOM 61 CD PRO A 21 -12.882 7.860 -1.216 1.00 0.00 C ATOM 0 HA PRO A 21 -11.233 5.706 0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.140 5.119 -2.161 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.317 4.638 -0.485 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.697 6.720 -1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.078 6.746 0.190 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.158 8.298 -2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.941 8.655 -0.473 1.00 0.00 H new ATOM 69 N ALA A 22 -10.525 5.290 -2.990 1.00 0.00 N ATOM 70 CA ALA A 22 -9.646 4.553 -3.888 1.00 0.00 C ATOM 71 C ALA A 22 -8.200 4.616 -3.408 1.00 0.00 C ATOM 72 O ALA A 22 -7.563 3.586 -3.188 1.00 0.00 O ATOM 73 CB ALA A 22 -9.761 5.099 -5.304 1.00 0.00 C ATOM 0 H ALA A 22 -11.067 6.027 -3.441 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.957 3.508 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.099 4.539 -5.965 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.790 4.998 -5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.477 6.151 -5.312 1.00 0.00 H new ATOM 79 N GLU A 23 -7.690 5.834 -3.248 1.00 0.00 N ATOM 80 CA GLU A 23 -6.317 6.043 -2.793 1.00 0.00 C ATOM 81 C GLU A 23 -6.292 6.901 -1.531 1.00 0.00 C ATOM 82 O GLU A 23 -7.019 7.887 -1.425 1.00 0.00 O ATOM 83 CB GLU A 23 -5.491 6.708 -3.895 1.00 0.00 C ATOM 84 CG GLU A 23 -6.213 7.849 -4.591 1.00 0.00 C ATOM 85 CD GLU A 23 -5.402 8.450 -5.723 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.731 7.682 -6.445 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.438 9.687 -5.888 1.00 0.00 O ATOM 0 H GLU A 23 -8.208 6.694 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.881 5.071 -2.560 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.563 7.085 -3.465 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.217 5.957 -4.636 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.164 7.487 -4.983 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.444 8.626 -3.862 1.00 0.00 H new ATOM 94 N CYS A 24 -5.448 6.516 -0.577 1.00 0.00 N ATOM 95 CA CYS A 24 -5.326 7.246 0.683 1.00 0.00 C ATOM 96 C CYS A 24 -4.105 8.161 0.665 1.00 0.00 C ATOM 97 O CYS A 24 -3.157 7.933 -0.087 1.00 0.00 O ATOM 98 CB CYS A 24 -5.224 6.267 1.853 1.00 0.00 C ATOM 99 SG CYS A 24 -6.710 5.241 2.097 1.00 0.00 S ATOM 0 H CYS A 24 -4.838 5.702 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.218 7.861 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.367 5.613 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.029 6.829 2.767 1.00 0.00 H new ATOM 104 N PHE A 25 -4.135 9.197 1.497 1.00 0.00 N ATOM 105 CA PHE A 25 -3.031 10.148 1.578 1.00 0.00 C ATOM 106 C PHE A 25 -1.755 9.467 2.059 1.00 0.00 C ATOM 107 O PHE A 25 -1.802 8.512 2.834 1.00 0.00 O ATOM 108 CB PHE A 25 -3.391 11.301 2.514 1.00 0.00 C ATOM 109 CG PHE A 25 -2.451 12.470 2.412 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.495 13.313 1.314 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.524 12.724 3.411 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.632 14.387 1.213 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.658 13.797 3.315 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.712 14.631 2.215 1.00 0.00 C ATOM 0 H PHE A 25 -4.912 9.400 2.125 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.853 10.542 0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.403 11.638 2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.396 10.937 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.212 13.129 0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.478 12.076 4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.676 15.036 0.351 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.060 13.983 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.037 15.471 2.138 1.00 0.00 H new ATOM 124 N ASP A 26 -0.612 9.965 1.592 1.00 0.00 N ATOM 125 CA ASP A 26 0.680 9.407 1.974 1.00 0.00 C ATOM 126 C ASP A 26 1.780 10.461 1.873 1.00 0.00 C ATOM 127 O ASP A 26 2.001 11.041 0.808 1.00 0.00 O ATOM 128 CB ASP A 26 1.020 8.205 1.087 1.00 0.00 C ATOM 129 CG ASP A 26 1.983 7.244 1.756 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.039 7.229 3.004 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.680 6.503 1.031 1.00 0.00 O ATOM 0 H ASP A 26 -0.556 10.754 0.948 1.00 0.00 H new ATOM 0 HA ASP A 26 0.616 9.077 3.011 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.102 7.675 0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.455 8.559 0.152 1.00 0.00 H new ATOM 136 N LEU A 27 2.463 10.705 2.986 1.00 0.00 N ATOM 137 CA LEU A 27 3.539 11.690 3.024 1.00 0.00 C ATOM 138 C LEU A 27 4.823 11.118 2.432 1.00 0.00 C ATOM 139 O LEU A 27 5.772 11.851 2.153 1.00 0.00 O ATOM 140 CB LEU A 27 3.788 12.148 4.463 1.00 0.00 C ATOM 141 CG LEU A 27 2.642 12.939 5.101 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.763 12.930 6.616 1.00 0.00 C ATOM 143 CD2 LEU A 27 2.620 14.369 4.577 1.00 0.00 C ATOM 0 H LEU A 27 2.291 10.234 3.874 1.00 0.00 H new ATOM 0 HA LEU A 27 3.234 12.547 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.989 11.270 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.688 12.763 4.481 1.00 0.00 H new ATOM 0 HG LEU A 27 1.703 12.458 4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.940 13.497 7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.726 11.902 6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.710 13.384 6.908 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.799 14.914 5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.563 14.859 4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.482 14.358 3.496 1.00 0.00 H new ATOM 155 N LEU A 28 4.844 9.803 2.239 1.00 0.00 N ATOM 156 CA LEU A 28 6.009 9.131 1.677 1.00 0.00 C ATOM 157 C LEU A 28 6.298 9.640 0.269 1.00 0.00 C ATOM 158 O LEU A 28 7.418 10.045 -0.039 1.00 0.00 O ATOM 159 CB LEU A 28 5.787 7.619 1.646 1.00 0.00 C ATOM 160 CG LEU A 28 5.803 6.929 3.013 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.116 7.791 4.062 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.136 5.565 2.926 1.00 0.00 C ATOM 0 H LEU A 28 4.067 9.182 2.464 1.00 0.00 H new ATOM 0 HA LEU A 28 6.867 9.352 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.829 7.418 1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.557 7.168 1.020 1.00 0.00 H new ATOM 0 HG LEU A 28 6.842 6.790 3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.140 7.280 5.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.635 8.746 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.081 7.965 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.155 5.087 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.102 5.685 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.671 4.943 2.209 1.00 0.00 H new ATOM 174 N VAL A 29 5.276 9.616 -0.582 1.00 0.00 N ATOM 175 CA VAL A 29 5.411 10.077 -1.958 1.00 0.00 C ATOM 176 C VAL A 29 4.867 11.493 -2.109 1.00 0.00 C ATOM 177 O VAL A 29 4.874 12.063 -3.201 1.00 0.00 O ATOM 178 CB VAL A 29 4.675 9.139 -2.935 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.515 7.906 -3.231 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.319 8.744 -2.371 1.00 0.00 C ATOM 0 H VAL A 29 4.343 9.281 -0.341 1.00 0.00 H new ATOM 0 HA VAL A 29 6.474 10.072 -2.200 1.00 0.00 H new ATOM 0 HB VAL A 29 4.515 9.673 -3.872 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.978 7.257 -3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.461 8.209 -3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.709 7.367 -2.304 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.812 8.082 -3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.456 8.229 -1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.715 9.638 -2.215 1.00 0.00 H new ATOM 190 N ARG A 30 4.411 12.060 -0.997 1.00 0.00 N ATOM 191 CA ARG A 30 3.874 13.419 -0.979 1.00 0.00 C ATOM 192 C ARG A 30 2.536 13.512 -1.717 1.00 0.00 C ATOM 193 O ARG A 30 2.135 14.591 -2.151 1.00 0.00 O ATOM 194 CB ARG A 30 4.890 14.404 -1.585 1.00 0.00 C ATOM 195 CG ARG A 30 5.392 15.449 -0.600 1.00 0.00 C ATOM 196 CD ARG A 30 6.296 14.831 0.457 1.00 0.00 C ATOM 197 NE ARG A 30 7.037 15.845 1.203 1.00 0.00 N ATOM 198 CZ ARG A 30 6.628 16.357 2.360 1.00 0.00 C ATOM 199 NH1 ARG A 30 5.486 15.953 2.900 1.00 0.00 N ATOM 200 NH2 ARG A 30 7.361 17.274 2.977 1.00 0.00 N ATOM 0 H ARG A 30 4.402 11.596 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 30 3.694 13.688 0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.741 13.843 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.430 14.909 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.937 16.225 -1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.543 15.932 -0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.695 14.240 1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.998 14.147 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 30 7.919 16.179 0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.920 15.248 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.174 16.347 3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.239 17.587 2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.046 17.666 3.864 1.00 0.00 H new ATOM 214 N HIS A 31 1.840 12.386 -1.842 1.00 0.00 N ATOM 215 CA HIS A 31 0.542 12.368 -2.512 1.00 0.00 C ATOM 216 C HIS A 31 -0.261 11.127 -2.130 1.00 0.00 C ATOM 217 O HIS A 31 0.154 10.348 -1.271 1.00 0.00 O ATOM 218 CB HIS A 31 0.710 12.448 -4.034 1.00 0.00 C ATOM 219 CG HIS A 31 1.564 11.365 -4.621 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.558 10.026 -4.402 1.00 0.00 N flip ATOM 221 CD2 HIS A 31 2.547 11.593 -5.559 1.00 0.00 C flip ATOM 222 CE1 HIS A 31 2.530 9.429 -5.201 1.00 0.00 C flip ATOM 223 NE2 HIS A 31 3.094 10.412 -5.876 1.00 0.00 N flip ATOM 0 H HIS A 31 2.149 11.480 -1.491 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.012 13.246 -2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.275 12.409 -4.499 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.144 13.415 -4.289 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.827 12.553 -5.966 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.772 8.378 -5.257 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.848 10.289 -6.551 1.00 0.00 H new ATOM 231 N CYS A 32 -1.417 10.956 -2.767 1.00 0.00 N ATOM 232 CA CYS A 32 -2.286 9.815 -2.486 1.00 0.00 C ATOM 233 C CYS A 32 -1.829 8.570 -3.237 1.00 0.00 C ATOM 234 O CYS A 32 -1.190 8.661 -4.286 1.00 0.00 O ATOM 235 CB CYS A 32 -3.733 10.147 -2.858 1.00 0.00 C ATOM 236 SG CYS A 32 -4.293 11.787 -2.295 1.00 0.00 S ATOM 0 H CYS A 32 -1.774 11.592 -3.480 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.227 9.607 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.839 10.092 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.389 9.387 -2.434 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.527 11.973 -2.660 1.00 0.00 H new ATOM 241 N VAL A 33 -2.165 7.404 -2.691 1.00 0.00 N ATOM 242 CA VAL A 33 -1.796 6.131 -3.301 1.00 0.00 C ATOM 243 C VAL A 33 -2.837 5.059 -2.997 1.00 0.00 C ATOM 244 O VAL A 33 -3.627 5.197 -2.063 1.00 0.00 O ATOM 245 CB VAL A 33 -0.423 5.645 -2.803 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.666 6.633 -3.189 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.449 5.428 -1.297 1.00 0.00 C ATOM 0 H VAL A 33 -2.694 7.315 -1.824 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.746 6.298 -4.377 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.200 4.691 -3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.629 6.272 -2.828 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.699 6.733 -4.274 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.452 7.604 -2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.530 5.085 -0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.695 6.366 -0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.201 4.678 -1.050 1.00 0.00 H new ATOM 257 N ALA A 34 -2.831 3.992 -3.787 1.00 0.00 N ATOM 258 CA ALA A 34 -3.774 2.897 -3.598 1.00 0.00 C ATOM 259 C ALA A 34 -3.817 2.458 -2.140 1.00 0.00 C ATOM 260 O ALA A 34 -2.919 1.763 -1.664 1.00 0.00 O ATOM 261 CB ALA A 34 -3.408 1.724 -4.494 1.00 0.00 C ATOM 0 H ALA A 34 -2.184 3.862 -4.564 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.767 3.253 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.121 0.914 -4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.435 2.040 -5.537 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.405 1.376 -4.246 1.00 0.00 H new ATOM 267 N CYS A 35 -4.864 2.868 -1.431 1.00 0.00 N ATOM 268 CA CYS A 35 -5.020 2.517 -0.023 1.00 0.00 C ATOM 269 C CYS A 35 -4.601 1.072 0.228 1.00 0.00 C ATOM 270 O CYS A 35 -5.364 0.140 -0.031 1.00 0.00 O ATOM 271 CB CYS A 35 -6.469 2.724 0.420 1.00 0.00 C ATOM 272 SG CYS A 35 -7.056 4.442 0.264 1.00 0.00 S ATOM 0 H CYS A 35 -5.617 3.444 -1.808 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.372 3.171 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.115 2.075 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.568 2.410 1.459 1.00 0.00 H new