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= -8.49! C(o=-8.5!,f=-12!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.250 10.188 -2.497 1.00 0.00 N ATOM 40 CA VAL A 20 -10.561 9.546 -2.542 1.00 0.00 C ATOM 41 C VAL A 20 -10.538 8.213 -1.795 1.00 0.00 C ATOM 42 O VAL A 20 -9.504 7.547 -1.734 1.00 0.00 O ATOM 43 CB VAL A 20 -11.012 9.302 -3.996 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.540 10.587 -4.617 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.865 8.738 -4.821 1.00 0.00 C ATOM 0 HA VAL A 20 -11.268 10.220 -2.059 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.821 8.571 -3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.853 10.393 -5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.392 10.947 -4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.754 11.342 -4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.201 8.572 -5.845 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.035 9.445 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.536 7.793 -4.389 1.00 0.00 H new ATOM 55 N PRO A 21 -11.680 7.799 -1.217 1.00 0.00 N ATOM 56 CA PRO A 21 -11.777 6.541 -0.481 1.00 0.00 C ATOM 57 C PRO A 21 -10.945 5.430 -1.113 1.00 0.00 C ATOM 58 O PRO A 21 -10.502 4.507 -0.430 1.00 0.00 O ATOM 59 CB PRO A 21 -13.267 6.224 -0.568 1.00 0.00 C ATOM 60 CG PRO A 21 -13.929 7.561 -0.564 1.00 0.00 C ATOM 61 CD PRO A 21 -12.970 8.519 -1.237 1.00 0.00 C ATOM 0 HA PRO A 21 -11.396 6.619 0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.503 5.666 -1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.594 5.616 0.275 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.879 7.525 -1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.147 7.882 0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.284 8.750 -2.255 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.908 9.466 -0.700 1.00 0.00 H new ATOM 69 N ALA A 22 -10.732 5.529 -2.422 1.00 0.00 N ATOM 70 CA ALA A 22 -9.948 4.534 -3.145 1.00 0.00 C ATOM 71 C ALA A 22 -8.474 4.624 -2.768 1.00 0.00 C ATOM 72 O ALA A 22 -7.887 3.659 -2.281 1.00 0.00 O ATOM 73 CB ALA A 22 -10.125 4.712 -4.645 1.00 0.00 C ATOM 0 H ALA A 22 -11.091 6.287 -3.003 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.309 3.545 -2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.534 3.963 -5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.177 4.593 -4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.791 5.708 -4.935 1.00 0.00 H new ATOM 79 N GLU A 23 -7.882 5.795 -2.996 1.00 0.00 N ATOM 80 CA GLU A 23 -6.475 6.022 -2.679 1.00 0.00 C ATOM 81 C GLU A 23 -6.336 6.964 -1.487 1.00 0.00 C ATOM 82 O GLU A 23 -7.019 7.984 -1.405 1.00 0.00 O ATOM 83 CB GLU A 23 -5.744 6.600 -3.894 1.00 0.00 C ATOM 84 CG GLU A 23 -6.531 7.679 -4.620 1.00 0.00 C ATOM 85 CD GLU A 23 -5.684 8.447 -5.615 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.541 8.016 -5.881 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.162 9.480 -6.130 1.00 0.00 O ATOM 0 H GLU A 23 -8.357 6.602 -3.400 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.024 5.065 -2.418 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.789 7.014 -3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.521 5.793 -4.592 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.372 7.222 -5.141 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.947 8.373 -3.890 1.00 0.00 H new ATOM 94 N CYS A 24 -5.447 6.610 -0.562 1.00 0.00 N ATOM 95 CA CYS A 24 -5.214 7.417 0.633 1.00 0.00 C ATOM 96 C CYS A 24 -3.965 8.276 0.472 1.00 0.00 C ATOM 97 O CYS A 24 -3.121 8.008 -0.383 1.00 0.00 O ATOM 98 CB CYS A 24 -5.069 6.512 1.858 1.00 0.00 C ATOM 99 SG CYS A 24 -6.533 5.481 2.204 1.00 0.00 S ATOM 0 H CYS A 24 -4.875 5.767 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.071 8.076 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.206 5.862 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.860 7.131 2.730 1.00 0.00 H new ATOM 104 N PHE A 25 -3.853 9.312 1.298 1.00 0.00 N ATOM 105 CA PHE A 25 -2.708 10.212 1.246 1.00 0.00 C ATOM 106 C PHE A 25 -1.470 9.557 1.854 1.00 0.00 C ATOM 107 O PHE A 25 -1.578 8.683 2.714 1.00 0.00 O ATOM 108 CB PHE A 25 -3.025 11.516 1.980 1.00 0.00 C ATOM 109 CG PHE A 25 -2.168 12.673 1.547 1.00 0.00 C ATOM 110 CD1 PHE A 25 -0.911 12.865 2.098 1.00 0.00 C ATOM 111 CD2 PHE A 25 -2.619 13.567 0.589 1.00 0.00 C ATOM 112 CE1 PHE A 25 -0.120 13.927 1.703 1.00 0.00 C ATOM 113 CE2 PHE A 25 -1.832 14.631 0.189 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.583 14.811 0.747 1.00 0.00 C ATOM 0 H PHE A 25 -4.542 9.548 2.012 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.499 10.434 0.199 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.073 11.770 1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.897 11.361 3.051 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.545 12.176 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.596 13.431 0.150 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.858 14.066 2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.194 15.320 -0.559 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.033 15.642 0.437 1.00 0.00 H new ATOM 124 N ASP A 26 -0.295 9.987 1.401 1.00 0.00 N ATOM 125 CA ASP A 26 0.967 9.445 1.899 1.00 0.00 C ATOM 126 C ASP A 26 2.012 10.547 2.046 1.00 0.00 C ATOM 127 O ASP A 26 2.193 11.368 1.147 1.00 0.00 O ATOM 128 CB ASP A 26 1.486 8.358 0.956 1.00 0.00 C ATOM 129 CG ASP A 26 2.507 7.455 1.620 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.832 7.696 2.802 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.981 6.508 0.959 1.00 0.00 O ATOM 0 H ASP A 26 -0.190 10.710 0.689 1.00 0.00 H new ATOM 0 HA ASP A 26 0.784 9.009 2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.648 7.757 0.603 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.934 8.825 0.079 1.00 0.00 H new ATOM 136 N LEU A 27 2.698 10.557 3.186 1.00 0.00 N ATOM 137 CA LEU A 27 3.728 11.558 3.452 1.00 0.00 C ATOM 138 C LEU A 27 5.059 11.146 2.833 1.00 0.00 C ATOM 139 O LEU A 27 5.997 11.940 2.767 1.00 0.00 O ATOM 140 CB LEU A 27 3.895 11.759 4.960 1.00 0.00 C ATOM 141 CG LEU A 27 2.696 12.389 5.672 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.456 13.806 5.169 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.452 11.535 5.479 1.00 0.00 C ATOM 0 H LEU A 27 2.560 9.884 3.940 1.00 0.00 H new ATOM 0 HA LEU A 27 3.412 12.498 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.102 10.792 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.770 12.387 5.132 1.00 0.00 H new ATOM 0 HG LEU A 27 2.918 12.438 6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.599 14.236 5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.340 14.415 5.361 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.257 13.783 4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.609 11.998 5.992 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.228 11.453 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.626 10.541 5.891 1.00 0.00 H new ATOM 155 N LEU A 28 5.134 9.899 2.379 1.00 0.00 N ATOM 156 CA LEU A 28 6.350 9.379 1.765 1.00 0.00 C ATOM 157 C LEU A 28 6.643 10.095 0.450 1.00 0.00 C ATOM 158 O LEU A 28 7.691 10.720 0.291 1.00 0.00 O ATOM 159 CB LEU A 28 6.221 7.874 1.525 1.00 0.00 C ATOM 160 CG LEU A 28 6.322 7.008 2.784 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.751 5.624 2.526 1.00 0.00 C ATOM 162 CD2 LEU A 28 7.767 6.910 3.256 1.00 0.00 C ATOM 0 H LEU A 28 4.366 9.229 2.425 1.00 0.00 H new ATOM 0 HA LEU A 28 7.180 9.560 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.263 7.679 1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.998 7.565 0.826 1.00 0.00 H new ATOM 0 HG LEU A 28 5.736 7.482 3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.831 5.023 3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.703 5.710 2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.309 5.145 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.816 6.290 4.151 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.377 6.462 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.144 7.907 3.484 1.00 0.00 H new ATOM 174 N VAL A 29 5.706 10.000 -0.488 1.00 0.00 N ATOM 175 CA VAL A 29 5.853 10.640 -1.791 1.00 0.00 C ATOM 176 C VAL A 29 5.073 11.951 -1.838 1.00 0.00 C ATOM 177 O VAL A 29 5.244 12.756 -2.754 1.00 0.00 O ATOM 178 CB VAL A 29 5.367 9.712 -2.926 1.00 0.00 C ATOM 179 CG1 VAL A 29 6.509 8.846 -3.440 1.00 0.00 C ATOM 180 CG2 VAL A 29 4.213 8.845 -2.444 1.00 0.00 C ATOM 0 H VAL A 29 4.834 9.484 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 29 6.913 10.847 -1.937 1.00 0.00 H new ATOM 0 HB VAL A 29 5.014 10.332 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.145 8.200 -4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.305 9.484 -3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.896 8.233 -2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.882 8.197 -3.255 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.543 8.235 -1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.387 9.482 -2.128 1.00 0.00 H new ATOM 190 N ARG A 30 4.225 12.160 -0.837 1.00 0.00 N ATOM 191 CA ARG A 30 3.423 13.375 -0.751 1.00 0.00 C ATOM 192 C ARG A 30 2.328 13.398 -1.814 1.00 0.00 C ATOM 193 O ARG A 30 2.280 14.299 -2.651 1.00 0.00 O ATOM 194 CB ARG A 30 4.319 14.610 -0.892 1.00 0.00 C ATOM 195 CG ARG A 30 3.755 15.855 -0.223 1.00 0.00 C ATOM 196 CD ARG A 30 3.861 15.780 1.295 1.00 0.00 C ATOM 197 NE ARG A 30 5.142 15.231 1.732 1.00 0.00 N ATOM 198 CZ ARG A 30 6.208 15.976 2.008 1.00 0.00 C ATOM 199 NH1 ARG A 30 6.145 17.296 1.893 1.00 0.00 N ATOM 200 NH2 ARG A 30 7.337 15.402 2.400 1.00 0.00 N ATOM 0 H ARG A 30 4.075 11.502 -0.072 1.00 0.00 H new ATOM 0 HA ARG A 30 2.942 13.389 0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.297 14.389 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.474 14.816 -1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.290 16.734 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.710 15.979 -0.509 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.732 16.777 1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.051 15.163 1.684 1.00 0.00 H new ATOM 0 HE ARG A 30 5.223 14.219 1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.278 17.741 1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.964 17.866 2.105 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.389 14.387 2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.154 15.975 2.611 1.00 0.00 H new ATOM 214 N HIS A 31 1.445 12.405 -1.770 1.00 0.00 N ATOM 215 CA HIS A 31 0.345 12.319 -2.725 1.00 0.00 C ATOM 216 C HIS A 31 -0.622 11.201 -2.340 1.00 0.00 C ATOM 217 O HIS A 31 -0.639 10.751 -1.195 1.00 0.00 O ATOM 218 CB HIS A 31 0.880 12.101 -4.144 1.00 0.00 C ATOM 219 CG HIS A 31 1.145 10.667 -4.486 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.216 10.188 -5.776 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.364 9.599 -3.678 1.00 0.00 C ATOM 222 CE1 HIS A 31 1.469 8.874 -5.713 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.569 8.467 -4.462 1.00 0.00 N ATOM 0 H HIS A 31 1.469 11.650 -1.085 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.199 13.263 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.162 12.506 -4.857 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.803 12.668 -4.263 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.097 10.737 -6.628 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.377 9.623 -2.598 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.577 8.231 -6.574 1.00 0.00 H new ATOM 231 N CYS A 32 -1.429 10.761 -3.302 1.00 0.00 N ATOM 232 CA CYS A 32 -2.403 9.700 -3.060 1.00 0.00 C ATOM 233 C CYS A 32 -1.883 8.351 -3.549 1.00 0.00 C ATOM 234 O CYS A 32 -1.155 8.275 -4.538 1.00 0.00 O ATOM 235 CB CYS A 32 -3.726 10.030 -3.754 1.00 0.00 C ATOM 236 SG CYS A 32 -4.326 11.722 -3.442 1.00 0.00 S ATOM 0 H CYS A 32 -1.428 11.122 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.567 9.633 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.605 9.891 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.484 9.320 -3.424 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.448 11.908 -4.072 1.00 0.00 H new ATOM 241 N VAL A 33 -2.269 7.288 -2.847 1.00 0.00 N ATOM 242 CA VAL A 33 -1.852 5.934 -3.202 1.00 0.00 C ATOM 243 C VAL A 33 -2.949 4.925 -2.888 1.00 0.00 C ATOM 244 O VAL A 33 -3.726 5.112 -1.953 1.00 0.00 O ATOM 245 CB VAL A 33 -0.570 5.524 -2.454 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.610 6.365 -2.911 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.769 5.641 -0.950 1.00 0.00 C ATOM 0 H VAL A 33 -2.872 7.339 -2.026 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.654 5.936 -4.274 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.353 4.482 -2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.506 6.059 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.766 6.223 -3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.406 7.417 -2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.147 5.347 -0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.013 6.672 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.584 4.988 -0.639 1.00 0.00 H new ATOM 257 N ALA A 34 -3.008 3.855 -3.671 1.00 0.00 N ATOM 258 CA ALA A 34 -4.012 2.818 -3.470 1.00 0.00 C ATOM 259 C ALA A 34 -4.014 2.333 -2.024 1.00 0.00 C ATOM 260 O ALA A 34 -3.182 1.513 -1.635 1.00 0.00 O ATOM 261 CB ALA A 34 -3.769 1.655 -4.419 1.00 0.00 C ATOM 0 H ALA A 34 -2.373 3.683 -4.450 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.991 3.247 -3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.527 0.889 -4.257 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.824 2.008 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.781 1.234 -4.233 1.00 0.00 H new ATOM 267 N CYS A 35 -4.951 2.845 -1.230 1.00 0.00 N ATOM 268 CA CYS A 35 -5.055 2.461 0.173 1.00 0.00 C ATOM 269 C CYS A 35 -4.806 0.967 0.347 1.00 0.00 C ATOM 270 O CYS A 35 -5.694 0.148 0.113 1.00 0.00 O ATOM 271 CB CYS A 35 -6.434 2.829 0.726 1.00 0.00 C ATOM 272 SG CYS A 35 -6.917 4.561 0.434 1.00 0.00 S ATOM 0 H CYS A 35 -5.647 3.525 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.293 3.006 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.180 2.174 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.446 2.636 1.799 1.00 0.00 H new