USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 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 HD1:sc= -5 X(o=-5,f=-4.6!) USER MOD Single : A 32 CYS SG : rot 180:sc=0.000256 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.187 10.050 -2.332 1.00 0.00 N ATOM 40 CA VAL A 20 -10.516 9.467 -2.478 1.00 0.00 C ATOM 41 C VAL A 20 -10.590 8.107 -1.784 1.00 0.00 C ATOM 42 O VAL A 20 -9.582 7.409 -1.671 1.00 0.00 O ATOM 43 CB VAL A 20 -10.890 9.297 -3.966 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.333 10.623 -4.565 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.717 8.721 -4.744 1.00 0.00 C ATOM 0 HA VAL A 20 -11.224 10.152 -2.010 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.725 8.600 -4.034 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.592 10.480 -5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.203 10.994 -4.024 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.522 11.347 -4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.996 8.607 -5.791 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.864 9.395 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.450 7.748 -4.332 1.00 0.00 H new ATOM 55 N PRO A 21 -11.782 7.708 -1.309 1.00 0.00 N ATOM 56 CA PRO A 21 -11.969 6.428 -0.630 1.00 0.00 C ATOM 57 C PRO A 21 -11.130 5.310 -1.247 1.00 0.00 C ATOM 58 O PRO A 21 -10.818 4.320 -0.586 1.00 0.00 O ATOM 59 CB PRO A 21 -13.458 6.163 -0.826 1.00 0.00 C ATOM 60 CG PRO A 21 -14.078 7.522 -0.816 1.00 0.00 C ATOM 61 CD PRO A 21 -13.047 8.468 -1.393 1.00 0.00 C ATOM 0 HA PRO A 21 -11.656 6.459 0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.650 5.645 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.859 5.537 -0.029 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.992 7.536 -1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.351 7.817 0.197 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.284 8.738 -2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.994 9.396 -0.824 1.00 0.00 H new ATOM 69 N ALA A 22 -10.767 5.478 -2.514 1.00 0.00 N ATOM 70 CA ALA A 22 -9.962 4.484 -3.214 1.00 0.00 C ATOM 71 C ALA A 22 -8.502 4.560 -2.780 1.00 0.00 C ATOM 72 O ALA A 22 -7.932 3.575 -2.310 1.00 0.00 O ATOM 73 CB ALA A 22 -10.079 4.674 -4.719 1.00 0.00 C ATOM 0 H ALA A 22 -11.017 6.292 -3.076 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.341 3.495 -2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.473 3.925 -5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.121 4.563 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.727 5.670 -4.988 1.00 0.00 H new ATOM 79 N GLU A 23 -7.904 5.738 -2.938 1.00 0.00 N ATOM 80 CA GLU A 23 -6.509 5.953 -2.560 1.00 0.00 C ATOM 81 C GLU A 23 -6.418 6.782 -1.283 1.00 0.00 C ATOM 82 O GLU A 23 -7.189 7.721 -1.084 1.00 0.00 O ATOM 83 CB GLU A 23 -5.752 6.651 -3.692 1.00 0.00 C ATOM 84 CG GLU A 23 -6.515 7.812 -4.310 1.00 0.00 C ATOM 85 CD GLU A 23 -5.617 8.753 -5.087 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.651 8.270 -5.715 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.878 9.974 -5.068 1.00 0.00 O ATOM 0 H GLU A 23 -8.365 6.561 -3.326 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.052 4.981 -2.376 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.799 7.016 -3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.525 5.922 -4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.287 7.422 -4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.023 8.368 -3.522 1.00 0.00 H new ATOM 94 N CYS A 24 -5.473 6.426 -0.418 1.00 0.00 N ATOM 95 CA CYS A 24 -5.278 7.134 0.845 1.00 0.00 C ATOM 96 C CYS A 24 -4.119 8.119 0.746 1.00 0.00 C ATOM 97 O CYS A 24 -3.226 7.961 -0.087 1.00 0.00 O ATOM 98 CB CYS A 24 -5.016 6.135 1.974 1.00 0.00 C ATOM 99 SG CYS A 24 -6.415 5.019 2.323 1.00 0.00 S ATOM 0 H CYS A 24 -4.828 5.650 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.187 7.694 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.142 5.535 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.770 6.686 2.882 1.00 0.00 H new ATOM 104 N PHE A 25 -4.139 9.137 1.602 1.00 0.00 N ATOM 105 CA PHE A 25 -3.089 10.149 1.613 1.00 0.00 C ATOM 106 C PHE A 25 -1.758 9.546 2.052 1.00 0.00 C ATOM 107 O PHE A 25 -1.724 8.612 2.853 1.00 0.00 O ATOM 108 CB PHE A 25 -3.473 11.300 2.543 1.00 0.00 C ATOM 109 CG PHE A 25 -2.571 12.498 2.422 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.484 13.194 1.227 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.812 12.928 3.500 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.658 14.296 1.108 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.984 14.028 3.387 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.906 14.713 2.190 1.00 0.00 C ATOM 0 H PHE A 25 -4.871 9.282 2.297 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.976 10.533 0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.497 11.604 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.456 10.945 3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.069 12.872 0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.869 12.397 4.439 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.600 14.830 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.398 14.352 4.234 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.259 15.573 2.100 1.00 0.00 H new ATOM 124 N ASP A 26 -0.664 10.086 1.523 1.00 0.00 N ATOM 125 CA ASP A 26 0.669 9.599 1.862 1.00 0.00 C ATOM 126 C ASP A 26 1.718 10.688 1.659 1.00 0.00 C ATOM 127 O ASP A 26 1.913 11.176 0.546 1.00 0.00 O ATOM 128 CB ASP A 26 1.018 8.376 1.011 1.00 0.00 C ATOM 129 CG ASP A 26 2.159 7.569 1.599 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.292 7.547 2.840 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.919 6.960 0.817 1.00 0.00 O ATOM 0 H ASP A 26 -0.674 10.860 0.859 1.00 0.00 H new ATOM 0 HA ASP A 26 0.667 9.315 2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.138 7.740 0.916 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.287 8.701 0.006 1.00 0.00 H new ATOM 136 N LEU A 27 2.390 11.064 2.743 1.00 0.00 N ATOM 137 CA LEU A 27 3.422 12.094 2.686 1.00 0.00 C ATOM 138 C LEU A 27 4.750 11.506 2.216 1.00 0.00 C ATOM 139 O LEU A 27 5.578 12.204 1.633 1.00 0.00 O ATOM 140 CB LEU A 27 3.599 12.746 4.059 1.00 0.00 C ATOM 141 CG LEU A 27 2.405 13.570 4.547 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.558 13.907 6.022 1.00 0.00 C ATOM 143 CD2 LEU A 27 2.256 14.841 3.720 1.00 0.00 C ATOM 0 H LEU A 27 2.238 10.671 3.672 1.00 0.00 H new ATOM 0 HA LEU A 27 3.105 12.852 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.805 11.965 4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.477 13.391 4.027 1.00 0.00 H new ATOM 0 HG LEU A 27 1.502 12.973 4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.700 14.493 6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.613 12.986 6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.471 14.484 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.402 15.413 4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.160 15.443 3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.099 14.578 2.674 1.00 0.00 H new ATOM 155 N LEU A 28 4.943 10.217 2.475 1.00 0.00 N ATOM 156 CA LEU A 28 6.169 9.533 2.078 1.00 0.00 C ATOM 157 C LEU A 28 6.484 9.800 0.609 1.00 0.00 C ATOM 158 O LEU A 28 7.631 10.061 0.249 1.00 0.00 O ATOM 159 CB LEU A 28 6.039 8.026 2.322 1.00 0.00 C ATOM 160 CG LEU A 28 6.127 7.593 3.789 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.574 7.561 4.257 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.302 8.520 4.669 1.00 0.00 C ATOM 0 H LEU A 28 4.267 9.625 2.958 1.00 0.00 H new ATOM 0 HA LEU A 28 6.988 9.920 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.085 7.690 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.821 7.514 1.761 1.00 0.00 H new ATOM 0 HG LEU A 28 5.720 6.585 3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.612 7.251 5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.138 6.854 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.011 8.555 4.158 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.376 8.197 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.679 9.539 4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.259 8.489 4.353 1.00 0.00 H new ATOM 174 N VAL A 29 5.456 9.733 -0.232 1.00 0.00 N ATOM 175 CA VAL A 29 5.617 9.970 -1.663 1.00 0.00 C ATOM 176 C VAL A 29 5.188 11.387 -2.029 1.00 0.00 C ATOM 177 O VAL A 29 5.440 11.857 -3.139 1.00 0.00 O ATOM 178 CB VAL A 29 4.800 8.963 -2.493 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.482 7.604 -2.508 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.384 8.850 -1.951 1.00 0.00 C ATOM 0 H VAL A 29 4.501 9.516 0.053 1.00 0.00 H new ATOM 0 HA VAL A 29 6.674 9.841 -1.894 1.00 0.00 H new ATOM 0 HB VAL A 29 4.745 9.327 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.889 6.906 -3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.475 7.700 -2.947 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.571 7.230 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.821 8.134 -2.550 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.417 8.511 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.897 9.824 -1.998 1.00 0.00 H new ATOM 190 N ARG A 30 4.547 12.066 -1.082 1.00 0.00 N ATOM 191 CA ARG A 30 4.088 13.434 -1.293 1.00 0.00 C ATOM 192 C ARG A 30 2.781 13.468 -2.082 1.00 0.00 C ATOM 193 O ARG A 30 2.522 14.413 -2.827 1.00 0.00 O ATOM 194 CB ARG A 30 5.165 14.249 -2.018 1.00 0.00 C ATOM 195 CG ARG A 30 5.184 15.720 -1.631 1.00 0.00 C ATOM 196 CD ARG A 30 5.533 15.916 -0.160 1.00 0.00 C ATOM 197 NE ARG A 30 6.273 17.154 0.065 1.00 0.00 N ATOM 198 CZ ARG A 30 5.733 18.364 -0.050 1.00 0.00 C ATOM 199 NH1 ARG A 30 4.457 18.493 -0.385 1.00 0.00 N ATOM 200 NH2 ARG A 30 6.470 19.444 0.170 1.00 0.00 N ATOM 0 H ARG A 30 4.333 11.689 -0.159 1.00 0.00 H new ATOM 0 HA ARG A 30 3.901 13.878 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.142 13.814 -1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.007 14.168 -3.093 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.909 16.249 -2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.209 16.162 -1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.618 15.928 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.126 15.070 0.188 1.00 0.00 H new ATOM 0 HE ARG A 30 7.257 17.088 0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.888 17.664 -0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.044 19.422 -0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.452 19.347 0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.055 20.371 0.081 1.00 0.00 H new ATOM 214 N HIS A 31 1.957 12.439 -1.907 1.00 0.00 N ATOM 215 CA HIS A 31 0.676 12.362 -2.599 1.00 0.00 C ATOM 216 C HIS A 31 -0.126 11.150 -2.135 1.00 0.00 C ATOM 217 O HIS A 31 0.295 10.422 -1.237 1.00 0.00 O ATOM 218 CB HIS A 31 0.883 12.303 -4.115 1.00 0.00 C ATOM 219 CG HIS A 31 1.789 11.197 -4.560 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.867 11.379 -5.397 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.759 9.871 -4.272 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.445 10.186 -5.590 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.811 9.237 -4.928 1.00 0.00 N ATOM 0 H HIS A 31 2.154 11.649 -1.293 1.00 0.00 H new ATOM 0 HA HIS A 31 0.113 13.263 -2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.086 12.183 -4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.294 13.254 -4.453 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.035 9.385 -3.635 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.316 10.022 -6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.043 8.244 -4.902 1.00 0.00 H new ATOM 231 N CYS A 32 -1.287 10.945 -2.751 1.00 0.00 N ATOM 232 CA CYS A 32 -2.152 9.823 -2.401 1.00 0.00 C ATOM 233 C CYS A 32 -1.746 8.562 -3.155 1.00 0.00 C ATOM 234 O CYS A 32 -1.111 8.633 -4.207 1.00 0.00 O ATOM 235 CB CYS A 32 -3.612 10.166 -2.708 1.00 0.00 C ATOM 236 SG CYS A 32 -4.095 11.856 -2.231 1.00 0.00 S ATOM 0 H CYS A 32 -1.650 11.541 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.044 9.634 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.787 10.037 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.257 9.456 -2.191 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.344 12.052 -2.532 1.00 0.00 H new ATOM 241 N VAL A 33 -2.117 7.407 -2.610 1.00 0.00 N ATOM 242 CA VAL A 33 -1.793 6.125 -3.228 1.00 0.00 C ATOM 243 C VAL A 33 -2.868 5.086 -2.928 1.00 0.00 C ATOM 244 O VAL A 33 -3.629 5.225 -1.971 1.00 0.00 O ATOM 245 CB VAL A 33 -0.433 5.595 -2.739 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.674 6.589 -3.055 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.481 5.293 -1.249 1.00 0.00 C ATOM 0 H VAL A 33 -2.643 7.333 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.743 6.294 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.215 4.666 -3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.627 6.196 -2.702 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.724 6.748 -4.132 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.465 7.536 -2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.489 4.919 -0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.723 6.204 -0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.244 4.539 -1.055 1.00 0.00 H new ATOM 257 N ALA A 34 -2.922 4.046 -3.752 1.00 0.00 N ATOM 258 CA ALA A 34 -3.904 2.983 -3.575 1.00 0.00 C ATOM 259 C ALA A 34 -3.869 2.437 -2.151 1.00 0.00 C ATOM 260 O ALA A 34 -2.932 1.738 -1.767 1.00 0.00 O ATOM 261 CB ALA A 34 -3.656 1.866 -4.576 1.00 0.00 C ATOM 0 H ALA A 34 -2.298 3.916 -4.548 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.895 3.402 -3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.396 1.079 -4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.737 2.261 -5.589 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.657 1.457 -4.425 1.00 0.00 H new ATOM 267 N CYS A 35 -4.897 2.759 -1.373 1.00 0.00 N ATOM 268 CA CYS A 35 -4.982 2.299 0.008 1.00 0.00 C ATOM 269 C CYS A 35 -4.636 0.816 0.108 1.00 0.00 C ATOM 270 O CYS A 35 -5.364 -0.038 -0.396 1.00 0.00 O ATOM 271 CB CYS A 35 -6.386 2.545 0.566 1.00 0.00 C ATOM 272 SG CYS A 35 -6.919 4.285 0.498 1.00 0.00 S ATOM 0 H CYS A 35 -5.682 3.336 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.261 2.864 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.098 1.936 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.418 2.207 1.602 1.00 0.00 H new