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 : no HE2:sc= -12.1! C(o=-12!,f=-16!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.252 10.037 -2.490 1.00 0.00 N ATOM 40 CA VAL A 20 -10.523 9.366 -2.743 1.00 0.00 C ATOM 41 C VAL A 20 -10.504 7.940 -2.196 1.00 0.00 C ATOM 42 O VAL A 20 -9.452 7.306 -2.139 1.00 0.00 O ATOM 43 CB VAL A 20 -10.837 9.324 -4.253 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.340 10.676 -4.735 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.610 8.894 -5.040 1.00 0.00 C ATOM 0 HA VAL A 20 -11.298 9.937 -2.233 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.625 8.590 -4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.556 10.625 -5.802 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.248 10.940 -4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.577 11.433 -4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.850 8.870 -6.103 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.800 9.602 -4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.299 7.901 -4.716 1.00 0.00 H new ATOM 55 N PRO A 21 -11.671 7.411 -1.784 1.00 0.00 N ATOM 56 CA PRO A 21 -11.774 6.056 -1.245 1.00 0.00 C ATOM 57 C PRO A 21 -10.861 5.070 -1.969 1.00 0.00 C ATOM 58 O PRO A 21 -10.495 4.031 -1.421 1.00 0.00 O ATOM 59 CB PRO A 21 -13.242 5.715 -1.482 1.00 0.00 C ATOM 60 CG PRO A 21 -13.951 7.020 -1.342 1.00 0.00 C ATOM 61 CD PRO A 21 -12.985 8.086 -1.813 1.00 0.00 C ATOM 0 HA PRO A 21 -11.467 5.996 -0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.395 5.283 -2.471 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.603 4.986 -0.756 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.863 7.032 -1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.245 7.193 -0.307 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.233 8.435 -2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.001 8.958 -1.159 1.00 0.00 H new ATOM 69 N ALA A 22 -10.498 5.404 -3.204 1.00 0.00 N ATOM 70 CA ALA A 22 -9.628 4.547 -4.001 1.00 0.00 C ATOM 71 C ALA A 22 -8.199 4.570 -3.468 1.00 0.00 C ATOM 72 O ALA A 22 -7.633 3.529 -3.138 1.00 0.00 O ATOM 73 CB ALA A 22 -9.657 4.978 -5.459 1.00 0.00 C ATOM 0 H ALA A 22 -10.792 6.260 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.999 3.524 -3.928 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.003 4.330 -6.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.676 4.904 -5.840 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.313 6.009 -5.541 1.00 0.00 H new ATOM 79 N GLU A 23 -7.623 5.768 -3.386 1.00 0.00 N ATOM 80 CA GLU A 23 -6.258 5.936 -2.892 1.00 0.00 C ATOM 81 C GLU A 23 -6.237 6.817 -1.645 1.00 0.00 C ATOM 82 O GLU A 23 -6.951 7.816 -1.566 1.00 0.00 O ATOM 83 CB GLU A 23 -5.371 6.546 -3.981 1.00 0.00 C ATOM 84 CG GLU A 23 -6.029 7.692 -4.731 1.00 0.00 C ATOM 85 CD GLU A 23 -5.224 8.139 -5.935 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.024 8.440 -5.768 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.794 8.188 -7.046 1.00 0.00 O ATOM 0 H GLU A 23 -8.082 6.638 -3.656 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.868 4.953 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.447 6.903 -3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.096 5.767 -4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.023 7.385 -5.057 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.162 8.536 -4.054 1.00 0.00 H new ATOM 94 N CYS A 24 -5.411 6.437 -0.674 1.00 0.00 N ATOM 95 CA CYS A 24 -5.289 7.186 0.574 1.00 0.00 C ATOM 96 C CYS A 24 -4.054 8.080 0.550 1.00 0.00 C ATOM 97 O CYS A 24 -3.123 7.850 -0.221 1.00 0.00 O ATOM 98 CB CYS A 24 -5.213 6.224 1.761 1.00 0.00 C ATOM 99 SG CYS A 24 -6.725 5.238 2.023 1.00 0.00 S ATOM 0 H CYS A 24 -4.814 5.612 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.171 7.817 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.372 5.546 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.005 6.796 2.665 1.00 0.00 H new ATOM 104 N PHE A 25 -4.055 9.105 1.398 1.00 0.00 N ATOM 105 CA PHE A 25 -2.936 10.038 1.474 1.00 0.00 C ATOM 106 C PHE A 25 -1.631 9.309 1.786 1.00 0.00 C ATOM 107 O PHE A 25 -1.640 8.183 2.283 1.00 0.00 O ATOM 108 CB PHE A 25 -3.207 11.104 2.537 1.00 0.00 C ATOM 109 CG PHE A 25 -2.403 12.360 2.348 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.755 13.282 1.375 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.295 12.618 3.140 1.00 0.00 C ATOM 112 CE1 PHE A 25 -2.020 14.438 1.197 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.556 13.772 2.966 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.919 14.684 1.994 1.00 0.00 C ATOM 0 H PHE A 25 -4.819 9.310 2.042 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.833 10.520 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.267 11.356 2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.990 10.688 3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.614 13.094 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.006 11.909 3.902 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.306 15.149 0.436 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.305 13.961 3.590 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.343 15.587 1.858 1.00 0.00 H new ATOM 124 N ASP A 26 -0.510 9.962 1.488 1.00 0.00 N ATOM 125 CA ASP A 26 0.807 9.382 1.735 1.00 0.00 C ATOM 126 C ASP A 26 1.857 10.476 1.902 1.00 0.00 C ATOM 127 O ASP A 26 1.916 11.420 1.113 1.00 0.00 O ATOM 128 CB ASP A 26 1.201 8.450 0.588 1.00 0.00 C ATOM 129 CG ASP A 26 2.282 7.466 0.989 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.379 7.149 2.193 1.00 0.00 O ATOM 131 OD2 ASP A 26 3.031 7.011 0.099 1.00 0.00 O ATOM 0 H ASP A 26 -0.488 10.894 1.075 1.00 0.00 H new ATOM 0 HA ASP A 26 0.757 8.806 2.659 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.321 7.902 0.250 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.550 9.045 -0.256 1.00 0.00 H new ATOM 136 N LEU A 27 2.687 10.343 2.934 1.00 0.00 N ATOM 137 CA LEU A 27 3.736 11.320 3.206 1.00 0.00 C ATOM 138 C LEU A 27 5.016 10.973 2.450 1.00 0.00 C ATOM 139 O LEU A 27 5.842 11.843 2.175 1.00 0.00 O ATOM 140 CB LEU A 27 4.022 11.386 4.708 1.00 0.00 C ATOM 141 CG LEU A 27 2.915 12.022 5.554 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.979 13.541 5.472 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.550 11.520 5.108 1.00 0.00 C ATOM 0 H LEU A 27 2.653 9.567 3.595 1.00 0.00 H new ATOM 0 HA LEU A 27 3.386 12.294 2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.200 10.374 5.073 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.943 11.948 4.862 1.00 0.00 H new ATOM 0 HG LEU A 27 3.068 11.730 6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.184 13.972 6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.945 13.885 5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.854 13.855 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.775 11.982 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.390 11.781 4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.505 10.437 5.223 1.00 0.00 H new ATOM 155 N LEU A 28 5.175 9.695 2.119 1.00 0.00 N ATOM 156 CA LEU A 28 6.355 9.233 1.397 1.00 0.00 C ATOM 157 C LEU A 28 6.553 10.026 0.108 1.00 0.00 C ATOM 158 O LEU A 28 7.578 10.682 -0.078 1.00 0.00 O ATOM 159 CB LEU A 28 6.232 7.741 1.079 1.00 0.00 C ATOM 160 CG LEU A 28 6.428 6.805 2.274 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.678 7.326 3.491 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.971 5.397 1.926 1.00 0.00 C ATOM 0 H LEU A 28 4.501 8.961 2.339 1.00 0.00 H new ATOM 0 HA LEU A 28 7.225 9.392 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.247 7.557 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.965 7.487 0.314 1.00 0.00 H new ATOM 0 HG LEU A 28 7.490 6.773 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.830 6.647 4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.052 8.316 3.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.614 7.389 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.117 4.744 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.915 5.413 1.658 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.553 5.023 1.084 1.00 0.00 H new ATOM 174 N VAL A 29 5.565 9.958 -0.780 1.00 0.00 N ATOM 175 CA VAL A 29 5.626 10.667 -2.056 1.00 0.00 C ATOM 176 C VAL A 29 4.821 11.962 -2.002 1.00 0.00 C ATOM 177 O VAL A 29 4.725 12.688 -2.991 1.00 0.00 O ATOM 178 CB VAL A 29 5.100 9.783 -3.209 1.00 0.00 C ATOM 179 CG1 VAL A 29 6.231 8.975 -3.828 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.995 8.864 -2.708 1.00 0.00 C ATOM 0 H VAL A 29 4.711 9.418 -0.640 1.00 0.00 H new ATOM 0 HA VAL A 29 6.673 10.907 -2.243 1.00 0.00 H new ATOM 0 HB VAL A 29 4.687 10.433 -3.981 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.838 8.360 -4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.989 9.652 -4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.678 8.333 -3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.634 8.247 -3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.385 8.223 -1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.173 9.463 -2.316 1.00 0.00 H new ATOM 190 N ARG A 30 4.251 12.249 -0.835 1.00 0.00 N ATOM 191 CA ARG A 30 3.461 13.459 -0.642 1.00 0.00 C ATOM 192 C ARG A 30 2.305 13.537 -1.638 1.00 0.00 C ATOM 193 O ARG A 30 2.213 14.481 -2.422 1.00 0.00 O ATOM 194 CB ARG A 30 4.347 14.701 -0.775 1.00 0.00 C ATOM 195 CG ARG A 30 5.306 14.898 0.392 1.00 0.00 C ATOM 196 CD ARG A 30 6.596 14.115 0.199 1.00 0.00 C ATOM 197 NE ARG A 30 7.470 14.738 -0.792 1.00 0.00 N ATOM 198 CZ ARG A 30 8.390 15.650 -0.492 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.554 16.042 0.764 1.00 0.00 N ATOM 200 NH2 ARG A 30 9.147 16.169 -1.449 1.00 0.00 N ATOM 0 H ARG A 30 4.322 11.658 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 30 3.041 13.422 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.922 14.629 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.711 15.582 -0.864 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.536 15.958 0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.823 14.582 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.122 14.041 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.360 13.098 -0.114 1.00 0.00 H new ATOM 0 HE ARG A 30 7.369 14.458 -1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.974 15.644 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.260 16.742 0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.024 15.869 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.853 16.869 -1.218 1.00 0.00 H new ATOM 214 N HIS A 31 1.420 12.547 -1.593 1.00 0.00 N ATOM 215 CA HIS A 31 0.265 12.513 -2.483 1.00 0.00 C ATOM 216 C HIS A 31 -0.733 11.447 -2.033 1.00 0.00 C ATOM 217 O HIS A 31 -0.937 11.250 -0.836 1.00 0.00 O ATOM 218 CB HIS A 31 0.710 12.274 -3.933 1.00 0.00 C ATOM 219 CG HIS A 31 0.874 10.832 -4.300 1.00 0.00 C ATOM 220 ND1 HIS A 31 0.852 10.366 -5.596 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.062 9.742 -3.514 1.00 0.00 C ATOM 222 CE1 HIS A 31 1.020 9.039 -5.559 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.153 8.610 -4.319 1.00 0.00 N ATOM 0 H HIS A 31 1.480 11.758 -0.950 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.235 13.481 -2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.021 12.726 -4.604 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.656 12.789 -4.099 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.729 10.932 -6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.130 9.751 -2.436 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.044 8.402 -6.431 1.00 0.00 H new ATOM 231 N CYS A 32 -1.355 10.763 -2.993 1.00 0.00 N ATOM 232 CA CYS A 32 -2.334 9.722 -2.680 1.00 0.00 C ATOM 233 C CYS A 32 -1.979 8.403 -3.362 1.00 0.00 C ATOM 234 O CYS A 32 -1.972 8.308 -4.589 1.00 0.00 O ATOM 235 CB CYS A 32 -3.733 10.167 -3.110 1.00 0.00 C ATOM 236 SG CYS A 32 -4.202 11.826 -2.518 1.00 0.00 S ATOM 0 H CYS A 32 -1.199 10.910 -3.990 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.319 9.563 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.789 10.152 -4.198 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.461 9.443 -2.744 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.400 12.113 -2.935 1.00 0.00 H new ATOM 241 N VAL A 33 -1.698 7.382 -2.553 1.00 0.00 N ATOM 242 CA VAL A 33 -1.354 6.058 -3.070 1.00 0.00 C ATOM 243 C VAL A 33 -2.510 5.085 -2.866 1.00 0.00 C ATOM 244 O VAL A 33 -3.434 5.359 -2.104 1.00 0.00 O ATOM 245 CB VAL A 33 -0.101 5.484 -2.381 1.00 0.00 C ATOM 246 CG1 VAL A 33 1.058 6.463 -2.469 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.402 5.129 -0.933 1.00 0.00 C ATOM 0 H VAL A 33 -1.702 7.447 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.149 6.178 -4.134 1.00 0.00 H new ATOM 0 HB VAL A 33 0.188 4.571 -2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.932 6.037 -1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.291 6.658 -3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.784 7.397 -1.978 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.495 4.725 -0.463 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.721 6.023 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.196 4.383 -0.899 1.00 0.00 H new ATOM 257 N ALA A 34 -2.449 3.945 -3.544 1.00 0.00 N ATOM 258 CA ALA A 34 -3.494 2.936 -3.422 1.00 0.00 C ATOM 259 C ALA A 34 -3.698 2.545 -1.964 1.00 0.00 C ATOM 260 O ALA A 34 -2.808 1.972 -1.336 1.00 0.00 O ATOM 261 CB ALA A 34 -3.146 1.714 -4.258 1.00 0.00 C ATOM 0 H ALA A 34 -1.691 3.697 -4.180 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.427 3.359 -3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.935 0.968 -4.158 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.051 2.004 -5.304 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.202 1.293 -3.912 1.00 0.00 H new ATOM 267 N CYS A 35 -4.872 2.863 -1.425 1.00 0.00 N ATOM 268 CA CYS A 35 -5.186 2.545 -0.037 1.00 0.00 C ATOM 269 C CYS A 35 -4.815 1.102 0.285 1.00 0.00 C ATOM 270 O CYS A 35 -5.359 0.166 -0.301 1.00 0.00 O ATOM 271 CB CYS A 35 -6.672 2.779 0.240 1.00 0.00 C ATOM 272 SG CYS A 35 -7.175 4.530 0.173 1.00 0.00 S ATOM 0 H CYS A 35 -5.620 3.340 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.599 3.204 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.259 2.216 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.914 2.380 1.225 1.00 0.00 H new