USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= -0.0857 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.981 -2.853 -1.057 1.00 0.00 N ATOM 9 CA ASP A 2 -10.132 -3.487 -2.043 1.00 0.00 C ATOM 10 C ASP A 2 -8.697 -3.234 -1.687 1.00 0.00 C ATOM 11 O ASP A 2 -8.343 -2.138 -1.240 1.00 0.00 O ATOM 12 CB ASP A 2 -10.439 -2.964 -3.455 1.00 0.00 C ATOM 13 CG ASP A 2 -9.637 -3.669 -4.546 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.561 -4.922 -4.533 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.084 -2.988 -5.449 1.00 0.00 O ATOM 0 HA ASP A 2 -10.325 -4.560 -2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.503 -3.088 -3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.230 -1.895 -3.493 1.00 0.00 H new ATOM 20 N CYS A 3 -7.879 -4.219 -1.827 1.00 0.00 N ATOM 21 CA CYS A 3 -6.512 -4.065 -1.482 1.00 0.00 C ATOM 22 C CYS A 3 -5.671 -3.859 -2.691 1.00 0.00 C ATOM 23 O CYS A 3 -5.809 -4.558 -3.697 1.00 0.00 O ATOM 24 CB CYS A 3 -5.998 -5.210 -0.635 1.00 0.00 C ATOM 25 SG CYS A 3 -6.911 -5.447 0.932 1.00 0.00 S ATOM 0 H CYS A 3 -8.135 -5.141 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.439 -3.167 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.051 -6.130 -1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.946 -5.036 -0.408 1.00 0.00 H new ATOM 30 N ARG A 4 -4.820 -2.895 -2.599 1.00 0.00 N ATOM 31 CA ARG A 4 -3.915 -2.544 -3.654 1.00 0.00 C ATOM 32 C ARG A 4 -2.532 -2.794 -3.126 1.00 0.00 C ATOM 33 O ARG A 4 -2.318 -2.725 -1.911 1.00 0.00 O ATOM 34 CB ARG A 4 -4.043 -1.054 -4.032 1.00 0.00 C ATOM 35 CG ARG A 4 -5.473 -0.550 -4.294 1.00 0.00 C ATOM 36 CD ARG A 4 -6.243 -1.430 -5.272 1.00 0.00 C ATOM 37 NE ARG A 4 -5.550 -1.621 -6.546 1.00 0.00 N ATOM 38 CZ ARG A 4 -5.980 -2.425 -7.522 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.141 -3.067 -7.403 1.00 0.00 N ATOM 40 NH2 ARG A 4 -5.250 -2.592 -8.615 1.00 0.00 N ATOM 0 H ARG A 4 -4.727 -2.310 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.134 -3.131 -4.546 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.609 -0.457 -3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.445 -0.872 -4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.015 -0.505 -3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.428 0.466 -4.685 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.420 -2.403 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.219 -0.984 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.682 -1.107 -6.699 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.707 -2.946 -6.563 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.464 -3.680 -8.152 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.358 -2.106 -8.712 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.580 -3.206 -9.360 1.00 0.00 H new ATOM 54 N CYS A 5 -1.604 -3.102 -3.961 1.00 0.00 N ATOM 55 CA CYS A 5 -0.291 -3.343 -3.481 1.00 0.00 C ATOM 56 C CYS A 5 0.688 -2.351 -4.033 1.00 0.00 C ATOM 57 O CYS A 5 0.647 -1.995 -5.210 1.00 0.00 O ATOM 58 CB CYS A 5 0.123 -4.788 -3.674 1.00 0.00 C ATOM 59 SG CYS A 5 -0.983 -5.984 -2.800 1.00 0.00 S ATOM 0 H CYS A 5 -1.727 -3.192 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.292 -3.185 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.128 -5.019 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.144 -4.918 -3.315 1.00 0.00 H new ATOM 64 N LEU A 6 1.533 -1.886 -3.170 1.00 0.00 N ATOM 65 CA LEU A 6 2.478 -0.854 -3.471 1.00 0.00 C ATOM 66 C LEU A 6 3.864 -1.372 -3.156 1.00 0.00 C ATOM 67 O LEU A 6 4.032 -2.164 -2.231 1.00 0.00 O ATOM 68 CB LEU A 6 2.160 0.357 -2.578 1.00 0.00 C ATOM 69 CG LEU A 6 3.037 1.593 -2.738 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.858 2.199 -4.114 1.00 0.00 C ATOM 71 CD2 LEU A 6 2.714 2.609 -1.662 1.00 0.00 C ATOM 0 H LEU A 6 1.588 -2.222 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 6 2.426 -0.564 -4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.127 0.650 -2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.218 0.034 -1.539 1.00 0.00 H new ATOM 0 HG LEU A 6 4.080 1.294 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.492 3.080 -4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.137 1.468 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.816 2.486 -4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.348 3.487 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.667 2.903 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.894 2.170 -0.681 1.00 0.00 H new ATOM 83 N CYS A 7 4.835 -0.970 -3.908 1.00 0.00 N ATOM 84 CA CYS A 7 6.183 -1.375 -3.627 1.00 0.00 C ATOM 85 C CYS A 7 7.086 -0.162 -3.667 1.00 0.00 C ATOM 86 O CYS A 7 7.092 0.586 -4.655 1.00 0.00 O ATOM 87 CB CYS A 7 6.688 -2.439 -4.619 1.00 0.00 C ATOM 88 SG CYS A 7 5.775 -4.024 -4.608 1.00 0.00 S ATOM 0 H CYS A 7 4.727 -0.363 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 7 6.199 -1.825 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.645 -2.022 -5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.737 -2.643 -4.403 1.00 0.00 H new ATOM 93 N ARG A 8 7.824 0.059 -2.613 1.00 0.00 N ATOM 94 CA ARG A 8 8.709 1.187 -2.554 1.00 0.00 C ATOM 95 C ARG A 8 10.064 0.786 -1.973 1.00 0.00 C ATOM 96 O ARG A 8 10.142 0.217 -0.884 1.00 0.00 O ATOM 97 CB ARG A 8 8.062 2.354 -1.784 1.00 0.00 C ATOM 98 CG ARG A 8 7.678 2.044 -0.345 1.00 0.00 C ATOM 99 CD ARG A 8 6.976 3.220 0.310 1.00 0.00 C ATOM 100 NE ARG A 8 7.723 4.487 0.162 1.00 0.00 N ATOM 101 CZ ARG A 8 7.668 5.524 1.017 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.999 5.433 2.164 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.281 6.655 0.714 1.00 0.00 N ATOM 0 H ARG A 8 7.829 -0.531 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 8 8.890 1.539 -3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.753 3.197 -1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.169 2.673 -2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.026 1.171 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.572 1.790 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.984 3.335 -0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.834 3.009 1.370 1.00 0.00 H new ATOM 0 HE ARG A 8 8.328 4.583 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.518 4.567 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.968 6.229 2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.793 6.738 -0.165 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.243 7.445 1.359 1.00 0.00 H new ATOM 117 N ARG A 9 11.117 1.036 -2.755 1.00 0.00 N ATOM 118 CA ARG A 9 12.525 0.745 -2.390 1.00 0.00 C ATOM 119 C ARG A 9 12.783 -0.746 -2.227 1.00 0.00 C ATOM 120 O ARG A 9 13.761 -1.161 -1.611 1.00 0.00 O ATOM 121 CB ARG A 9 12.956 1.514 -1.147 1.00 0.00 C ATOM 122 CG ARG A 9 12.899 3.017 -1.329 1.00 0.00 C ATOM 123 CD ARG A 9 13.436 3.761 -0.124 1.00 0.00 C ATOM 124 NE ARG A 9 14.828 3.428 0.166 1.00 0.00 N ATOM 125 CZ ARG A 9 15.705 4.238 0.762 1.00 0.00 C ATOM 126 NH1 ARG A 9 15.376 5.501 1.039 1.00 0.00 N ATOM 127 NH2 ARG A 9 16.912 3.788 1.058 1.00 0.00 N ATOM 0 H ARG A 9 11.024 1.455 -3.680 1.00 0.00 H new ATOM 0 HA ARG A 9 13.137 1.089 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.316 1.231 -0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.973 1.224 -0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.474 3.296 -2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.868 3.320 -1.511 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.351 4.834 -0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.822 3.528 0.746 1.00 0.00 H new ATOM 0 HE ARG A 9 15.156 2.502 -0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.450 5.852 0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.051 6.116 1.495 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.168 2.827 0.831 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.588 4.402 1.514 1.00 0.00 H new ATOM 141 N GLY A 10 11.912 -1.531 -2.799 1.00 0.00 N ATOM 142 CA GLY A 10 12.018 -2.961 -2.719 1.00 0.00 C ATOM 143 C GLY A 10 11.052 -3.515 -1.710 1.00 0.00 C ATOM 144 O GLY A 10 10.764 -4.709 -1.698 1.00 0.00 O ATOM 0 H GLY A 10 11.110 -1.197 -3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.820 -3.400 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.036 -3.239 -2.445 1.00 0.00 H new ATOM 148 N ASP A 11 10.539 -2.646 -0.880 1.00 0.00 N ATOM 149 CA ASP A 11 9.610 -3.028 0.155 1.00 0.00 C ATOM 150 C ASP A 11 8.202 -3.031 -0.379 1.00 0.00 C ATOM 151 O ASP A 11 7.652 -1.975 -0.722 1.00 0.00 O ATOM 152 CB ASP A 11 9.721 -2.080 1.356 1.00 0.00 C ATOM 153 CG ASP A 11 8.680 -2.342 2.426 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.718 -3.407 3.062 1.00 0.00 O ATOM 155 OD2 ASP A 11 7.830 -1.465 2.677 1.00 0.00 O ATOM 0 H ASP A 11 10.753 -1.649 -0.901 1.00 0.00 H new ATOM 0 HA ASP A 11 9.860 -4.036 0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.714 -2.175 1.794 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.623 -1.052 1.008 1.00 0.00 H new ATOM 160 N CYS A 12 7.641 -4.194 -0.514 1.00 0.00 N ATOM 161 CA CYS A 12 6.285 -4.297 -0.967 1.00 0.00 C ATOM 162 C CYS A 12 5.355 -4.395 0.179 1.00 0.00 C ATOM 163 O CYS A 12 5.567 -5.160 1.133 1.00 0.00 O ATOM 164 CB CYS A 12 6.057 -5.432 -1.940 1.00 0.00 C ATOM 165 SG CYS A 12 6.960 -5.267 -3.517 1.00 0.00 S ATOM 0 H CYS A 12 8.099 -5.084 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 12 6.080 -3.379 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.351 -6.367 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.990 -5.504 -2.152 1.00 0.00 H new ATOM 170 N ARG A 13 4.350 -3.624 0.099 1.00 0.00 N ATOM 171 CA ARG A 13 3.343 -3.561 1.135 1.00 0.00 C ATOM 172 C ARG A 13 1.988 -3.324 0.511 1.00 0.00 C ATOM 173 O ARG A 13 1.860 -2.534 -0.420 1.00 0.00 O ATOM 174 CB ARG A 13 3.677 -2.430 2.107 1.00 0.00 C ATOM 175 CG ARG A 13 2.783 -2.365 3.333 1.00 0.00 C ATOM 176 CD ARG A 13 3.232 -1.265 4.270 1.00 0.00 C ATOM 177 NE ARG A 13 3.033 0.070 3.684 1.00 0.00 N ATOM 178 CZ ARG A 13 3.994 0.975 3.453 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.286 0.642 3.551 1.00 0.00 N ATOM 180 NH2 ARG A 13 3.653 2.199 3.076 1.00 0.00 N ATOM 0 H ARG A 13 4.178 -3.000 -0.689 1.00 0.00 H new ATOM 0 HA ARG A 13 3.323 -4.504 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.711 -2.542 2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.612 -1.481 1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.752 -2.189 3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.803 -3.322 3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.678 -1.337 5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.286 -1.402 4.512 1.00 0.00 H new ATOM 0 HE ARG A 13 2.079 0.329 3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.549 -0.310 3.804 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.008 1.340 3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.669 2.443 2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.375 2.897 2.897 1.00 0.00 H new ATOM 194 N CYS A 14 0.988 -3.999 0.984 1.00 0.00 N ATOM 195 CA CYS A 14 -0.322 -3.798 0.447 1.00 0.00 C ATOM 196 C CYS A 14 -1.125 -2.861 1.332 1.00 0.00 C ATOM 197 O CYS A 14 -0.972 -2.855 2.555 1.00 0.00 O ATOM 198 CB CYS A 14 -1.042 -5.126 0.181 1.00 0.00 C ATOM 199 SG CYS A 14 -0.128 -6.254 -0.961 1.00 0.00 S ATOM 0 H CYS A 14 1.051 -4.688 1.734 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.220 -3.316 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.203 -5.638 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.026 -4.917 -0.240 1.00 0.00 H new ATOM 204 N ILE A 15 -1.918 -2.033 0.711 1.00 0.00 N ATOM 205 CA ILE A 15 -2.753 -1.078 1.396 1.00 0.00 C ATOM 206 C ILE A 15 -4.188 -1.293 0.948 1.00 0.00 C ATOM 207 O ILE A 15 -4.450 -1.515 -0.236 1.00 0.00 O ATOM 208 CB ILE A 15 -2.291 0.403 1.119 1.00 0.00 C ATOM 209 CG1 ILE A 15 -3.207 1.418 1.844 1.00 0.00 C ATOM 210 CG2 ILE A 15 -2.213 0.699 -0.388 1.00 0.00 C ATOM 211 CD1 ILE A 15 -2.792 2.869 1.676 1.00 0.00 C ATOM 0 H ILE A 15 -2.006 -2.000 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.670 -1.232 2.472 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.285 0.513 1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.225 1.299 1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.224 1.178 2.907 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.891 1.729 -0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.497 0.023 -0.855 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.195 0.555 -0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.488 3.511 2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.787 3.008 2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.803 3.130 0.618 1.00 0.00 H new ATOM 223 N CYS A 16 -5.102 -1.294 1.860 1.00 0.00 N ATOM 224 CA CYS A 16 -6.463 -1.533 1.500 1.00 0.00 C ATOM 225 C CYS A 16 -7.284 -0.278 1.619 1.00 0.00 C ATOM 226 O CYS A 16 -7.077 0.533 2.537 1.00 0.00 O ATOM 227 CB CYS A 16 -7.037 -2.695 2.300 1.00 0.00 C ATOM 228 SG CYS A 16 -5.986 -4.207 2.250 1.00 0.00 S ATOM 0 H CYS A 16 -4.936 -1.134 2.853 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.500 -1.825 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.165 -2.384 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.028 -2.937 1.915 1.00 0.00 H new ATOM 233 N THR A 17 -8.147 -0.062 0.651 1.00 0.00 N ATOM 234 CA THR A 17 -9.001 1.101 0.625 1.00 0.00 C ATOM 235 C THR A 17 -10.314 0.721 -0.075 1.00 0.00 C ATOM 236 O THR A 17 -10.300 0.000 -1.070 1.00 0.00 O ATOM 237 CB THR A 17 -8.314 2.259 -0.146 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.945 2.386 0.304 1.00 0.00 O ATOM 239 CG2 THR A 17 -9.028 3.578 0.111 1.00 0.00 C ATOM 0 H THR A 17 -8.275 -0.691 -0.142 1.00 0.00 H new ATOM 0 HA THR A 17 -9.197 1.436 1.644 1.00 0.00 H new ATOM 0 HB THR A 17 -8.351 2.032 -1.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.507 3.116 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.529 4.375 -0.440 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.064 3.502 -0.220 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.004 3.803 1.177 1.00 0.00 H new