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= -7.8 K(o=-7.8,f=-9.6!) USER MOD Single : A 32 CYS SG : rot 175:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.398 9.932 -2.364 1.00 0.00 N ATOM 40 CA VAL A 20 -10.649 9.181 -2.382 1.00 0.00 C ATOM 41 C VAL A 20 -10.502 7.857 -1.631 1.00 0.00 C ATOM 42 O VAL A 20 -9.419 7.274 -1.600 1.00 0.00 O ATOM 43 CB VAL A 20 -11.105 8.893 -3.827 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.680 10.146 -4.468 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.948 8.349 -4.650 1.00 0.00 C ATOM 0 HA VAL A 20 -11.401 9.796 -1.887 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.890 8.137 -3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.996 9.921 -5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.538 10.490 -3.890 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.919 10.927 -4.488 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.286 8.151 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.141 9.082 -4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.586 7.424 -4.202 1.00 0.00 H new ATOM 55 N PRO A 21 -11.591 7.361 -1.016 1.00 0.00 N ATOM 56 CA PRO A 21 -11.568 6.104 -0.272 1.00 0.00 C ATOM 57 C PRO A 21 -10.686 5.050 -0.935 1.00 0.00 C ATOM 58 O PRO A 21 -10.189 4.138 -0.274 1.00 0.00 O ATOM 59 CB PRO A 21 -13.034 5.680 -0.295 1.00 0.00 C ATOM 60 CG PRO A 21 -13.790 6.966 -0.273 1.00 0.00 C ATOM 61 CD PRO A 21 -12.932 7.981 -0.997 1.00 0.00 C ATOM 0 HA PRO A 21 -11.152 6.217 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.266 5.098 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.282 5.058 0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.757 6.856 -0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -13.986 7.284 0.751 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.300 8.169 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.922 8.939 -0.478 1.00 0.00 H new ATOM 69 N ALA A 22 -10.496 5.182 -2.243 1.00 0.00 N ATOM 70 CA ALA A 22 -9.672 4.242 -2.994 1.00 0.00 C ATOM 71 C ALA A 22 -8.192 4.456 -2.695 1.00 0.00 C ATOM 72 O ALA A 22 -7.500 3.539 -2.250 1.00 0.00 O ATOM 73 CB ALA A 22 -9.938 4.380 -4.485 1.00 0.00 C ATOM 0 H ALA A 22 -10.901 5.930 -2.805 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.938 3.232 -2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.316 3.672 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.989 4.172 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.700 5.395 -4.805 1.00 0.00 H new ATOM 79 N GLU A 23 -7.714 5.673 -2.941 1.00 0.00 N ATOM 80 CA GLU A 23 -6.314 6.016 -2.698 1.00 0.00 C ATOM 81 C GLU A 23 -6.187 6.948 -1.495 1.00 0.00 C ATOM 82 O GLU A 23 -6.936 7.917 -1.366 1.00 0.00 O ATOM 83 CB GLU A 23 -5.708 6.677 -3.938 1.00 0.00 C ATOM 84 CG GLU A 23 -6.622 7.701 -4.590 1.00 0.00 C ATOM 85 CD GLU A 23 -5.899 8.570 -5.600 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.944 8.074 -6.234 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.286 9.747 -5.756 1.00 0.00 O ATOM 0 H GLU A 23 -8.276 6.440 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.769 5.097 -2.483 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.772 7.162 -3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.462 5.905 -4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.445 7.185 -5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.060 8.335 -3.819 1.00 0.00 H new ATOM 94 N CYS A 24 -5.236 6.646 -0.616 1.00 0.00 N ATOM 95 CA CYS A 24 -5.006 7.452 0.580 1.00 0.00 C ATOM 96 C CYS A 24 -3.792 8.359 0.402 1.00 0.00 C ATOM 97 O CYS A 24 -2.896 8.067 -0.389 1.00 0.00 O ATOM 98 CB CYS A 24 -4.803 6.545 1.797 1.00 0.00 C ATOM 99 SG CYS A 24 -6.274 5.573 2.253 1.00 0.00 S ATOM 0 H CYS A 24 -4.610 5.846 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.884 8.078 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.978 5.862 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.507 7.158 2.648 1.00 0.00 H new ATOM 104 N PHE A 25 -3.772 9.462 1.145 1.00 0.00 N ATOM 105 CA PHE A 25 -2.670 10.416 1.071 1.00 0.00 C ATOM 106 C PHE A 25 -1.467 9.927 1.871 1.00 0.00 C ATOM 107 O PHE A 25 -1.480 9.940 3.102 1.00 0.00 O ATOM 108 CB PHE A 25 -3.120 11.784 1.588 1.00 0.00 C ATOM 109 CG PHE A 25 -2.022 12.811 1.605 1.00 0.00 C ATOM 110 CD1 PHE A 25 -1.574 13.382 0.424 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.439 13.206 2.800 1.00 0.00 C ATOM 112 CE1 PHE A 25 -0.566 14.327 0.434 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.430 14.152 2.815 1.00 0.00 C ATOM 114 CZ PHE A 25 0.006 14.713 1.631 1.00 0.00 C ATOM 0 H PHE A 25 -4.506 9.717 1.805 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.372 10.508 0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.937 12.148 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.515 11.670 2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.018 13.085 -0.515 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.777 12.770 3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.225 14.764 -0.493 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.016 14.452 3.752 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.793 15.452 1.641 1.00 0.00 H new ATOM 124 N ASP A 26 -0.426 9.499 1.163 1.00 0.00 N ATOM 125 CA ASP A 26 0.791 9.007 1.803 1.00 0.00 C ATOM 126 C ASP A 26 1.783 10.146 2.025 1.00 0.00 C ATOM 127 O ASP A 26 1.828 11.103 1.251 1.00 0.00 O ATOM 128 CB ASP A 26 1.431 7.911 0.949 1.00 0.00 C ATOM 129 CG ASP A 26 2.727 7.395 1.544 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.994 7.686 2.729 1.00 0.00 O ATOM 131 OD2 ASP A 26 3.474 6.698 0.827 1.00 0.00 O ATOM 0 H ASP A 26 -0.400 9.483 0.143 1.00 0.00 H new ATOM 0 HA ASP A 26 0.523 8.589 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.730 7.084 0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.623 8.300 -0.051 1.00 0.00 H new ATOM 136 N LEU A 27 2.573 10.040 3.090 1.00 0.00 N ATOM 137 CA LEU A 27 3.561 11.064 3.420 1.00 0.00 C ATOM 138 C LEU A 27 4.891 10.798 2.719 1.00 0.00 C ATOM 139 O LEU A 27 5.659 11.723 2.455 1.00 0.00 O ATOM 140 CB LEU A 27 3.778 11.123 4.933 1.00 0.00 C ATOM 141 CG LEU A 27 2.540 11.495 5.756 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.953 12.813 5.276 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.495 10.388 5.687 1.00 0.00 C ATOM 0 H LEU A 27 2.548 9.254 3.740 1.00 0.00 H new ATOM 0 HA LEU A 27 3.176 12.022 3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.140 10.152 5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.565 11.847 5.143 1.00 0.00 H new ATOM 0 HG LEU A 27 2.846 11.614 6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.075 13.059 5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.697 13.603 5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.666 12.723 4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.624 10.672 6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.195 10.234 4.650 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.917 9.464 6.083 1.00 0.00 H new ATOM 155 N LEU A 28 5.160 9.531 2.424 1.00 0.00 N ATOM 156 CA LEU A 28 6.401 9.150 1.758 1.00 0.00 C ATOM 157 C LEU A 28 6.522 9.820 0.394 1.00 0.00 C ATOM 158 O LEU A 28 7.545 10.431 0.079 1.00 0.00 O ATOM 159 CB LEU A 28 6.472 7.630 1.599 1.00 0.00 C ATOM 160 CG LEU A 28 6.228 6.832 2.882 1.00 0.00 C ATOM 161 CD1 LEU A 28 6.567 5.365 2.669 1.00 0.00 C ATOM 162 CD2 LEU A 28 7.043 7.409 4.030 1.00 0.00 C ATOM 0 H LEU A 28 4.537 8.751 2.635 1.00 0.00 H new ATOM 0 HA LEU A 28 7.231 9.486 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.738 7.323 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.454 7.367 1.207 1.00 0.00 H new ATOM 0 HG LEU A 28 5.171 6.906 3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.388 4.812 3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.941 4.958 1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.616 5.271 2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.858 6.830 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.103 7.365 3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.752 8.446 4.197 1.00 0.00 H new ATOM 174 N VAL A 29 5.474 9.699 -0.416 1.00 0.00 N ATOM 175 CA VAL A 29 5.459 10.288 -1.752 1.00 0.00 C ATOM 176 C VAL A 29 4.683 11.604 -1.766 1.00 0.00 C ATOM 177 O VAL A 29 4.697 12.336 -2.755 1.00 0.00 O ATOM 178 CB VAL A 29 4.844 9.313 -2.779 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.921 8.431 -3.397 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.772 8.461 -2.119 1.00 0.00 C ATOM 0 H VAL A 29 4.621 9.197 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 29 6.494 10.488 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 29 4.384 9.897 -3.576 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.466 7.752 -4.118 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.657 9.056 -3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.412 7.853 -2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.346 7.778 -2.854 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.214 7.888 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.986 9.106 -1.725 1.00 0.00 H new ATOM 190 N ARG A 30 4.018 11.901 -0.654 1.00 0.00 N ATOM 191 CA ARG A 30 3.246 13.133 -0.517 1.00 0.00 C ATOM 192 C ARG A 30 2.157 13.251 -1.582 1.00 0.00 C ATOM 193 O ARG A 30 2.099 14.241 -2.311 1.00 0.00 O ATOM 194 CB ARG A 30 4.174 14.350 -0.589 1.00 0.00 C ATOM 195 CG ARG A 30 5.079 14.501 0.625 1.00 0.00 C ATOM 196 CD ARG A 30 4.383 15.247 1.755 1.00 0.00 C ATOM 197 NE ARG A 30 4.148 16.649 1.420 1.00 0.00 N ATOM 198 CZ ARG A 30 4.092 17.622 2.324 1.00 0.00 C ATOM 199 NH1 ARG A 30 4.251 17.345 3.610 1.00 0.00 N ATOM 200 NH2 ARG A 30 3.875 18.873 1.940 1.00 0.00 N ATOM 0 H ARG A 30 3.998 11.301 0.171 1.00 0.00 H new ATOM 0 HA ARG A 30 2.756 13.101 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.791 14.273 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.570 15.251 -0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.387 13.516 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.985 15.035 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.432 14.763 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.991 15.187 2.658 1.00 0.00 H new ATOM 0 HE ARG A 30 4.020 16.895 0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.417 16.384 3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.208 18.093 4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.751 19.089 0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.832 19.619 2.634 1.00 0.00 H new ATOM 214 N HIS A 31 1.281 12.251 -1.652 1.00 0.00 N ATOM 215 CA HIS A 31 0.182 12.265 -2.614 1.00 0.00 C ATOM 216 C HIS A 31 -0.757 11.083 -2.391 1.00 0.00 C ATOM 217 O HIS A 31 -0.570 10.297 -1.462 1.00 0.00 O ATOM 218 CB HIS A 31 0.707 12.270 -4.055 1.00 0.00 C ATOM 219 CG HIS A 31 1.479 11.046 -4.446 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.260 10.970 -5.579 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.576 9.831 -3.845 1.00 0.00 C ATOM 222 CE1 HIS A 31 2.793 9.743 -5.632 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.410 9.013 -4.604 1.00 0.00 N ATOM 0 H HIS A 31 1.311 11.424 -1.056 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.382 13.184 -2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.138 12.382 -4.734 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.344 13.144 -4.192 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.406 11.717 -6.258 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.085 9.545 -2.926 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.451 9.397 -6.415 1.00 0.00 H new ATOM 231 N CYS A 32 -1.772 10.967 -3.243 1.00 0.00 N ATOM 232 CA CYS A 32 -2.745 9.883 -3.130 1.00 0.00 C ATOM 233 C CYS A 32 -2.232 8.606 -3.785 1.00 0.00 C ATOM 234 O CYS A 32 -1.724 8.630 -4.907 1.00 0.00 O ATOM 235 CB CYS A 32 -4.075 10.294 -3.764 1.00 0.00 C ATOM 236 SG CYS A 32 -4.622 11.974 -3.320 1.00 0.00 S ATOM 0 H CYS A 32 -1.942 11.608 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.898 9.684 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.984 10.228 -4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.844 9.582 -3.464 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.691 12.275 -3.995 1.00 0.00 H new ATOM 241 N VAL A 33 -2.376 7.488 -3.077 1.00 0.00 N ATOM 242 CA VAL A 33 -1.937 6.190 -3.580 1.00 0.00 C ATOM 243 C VAL A 33 -2.866 5.082 -3.097 1.00 0.00 C ATOM 244 O VAL A 33 -3.467 5.184 -2.028 1.00 0.00 O ATOM 245 CB VAL A 33 -0.497 5.868 -3.131 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.512 6.619 -3.984 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.312 6.199 -1.658 1.00 0.00 C ATOM 0 H VAL A 33 -2.796 7.456 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.964 6.243 -4.668 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.325 4.800 -3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.521 6.378 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.395 6.327 -5.028 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.344 7.692 -3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.710 5.966 -1.358 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.504 7.260 -1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.009 5.609 -1.062 1.00 0.00 H new ATOM 257 N ALA A 34 -2.980 4.021 -3.891 1.00 0.00 N ATOM 258 CA ALA A 34 -3.837 2.895 -3.540 1.00 0.00 C ATOM 259 C ALA A 34 -3.741 2.576 -2.052 1.00 0.00 C ATOM 260 O ALA A 34 -2.780 1.951 -1.601 1.00 0.00 O ATOM 261 CB ALA A 34 -3.468 1.673 -4.369 1.00 0.00 C ATOM 0 H ALA A 34 -2.490 3.918 -4.780 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.868 3.172 -3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.116 0.840 -4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.594 1.900 -5.428 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.430 1.403 -4.177 1.00 0.00 H new ATOM 267 N CYS A 35 -4.740 3.012 -1.292 1.00 0.00 N ATOM 268 CA CYS A 35 -4.768 2.777 0.148 1.00 0.00 C ATOM 269 C CYS A 35 -4.271 1.374 0.482 1.00 0.00 C ATOM 270 O CYS A 35 -4.890 0.378 0.103 1.00 0.00 O ATOM 271 CB CYS A 35 -6.184 2.973 0.691 1.00 0.00 C ATOM 272 SG CYS A 35 -6.818 4.672 0.517 1.00 0.00 S ATOM 0 H CYS A 35 -5.542 3.531 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.102 3.499 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.858 2.290 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.199 2.697 1.745 1.00 0.00 H new