USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 1 VAL N :NH3+ -114:sc= -0.316 (180deg=-0.5) USER MOD Single : A 9 HIS : no HE2:sc= 0.66 K(o=0.66,f=-3.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.966 4.204 5.433 1.00 0.00 N ATOM 2 CA VAL A 1 6.032 3.291 6.066 1.00 0.00 C ATOM 3 C VAL A 1 5.255 2.552 4.974 1.00 0.00 C ATOM 4 O VAL A 1 5.349 2.907 3.798 1.00 0.00 O ATOM 5 CB VAL A 1 5.101 4.048 7.034 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.899 4.631 8.206 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.317 5.168 6.337 1.00 0.00 C ATOM 0 H1 VAL A 1 7.940 3.898 5.632 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.807 4.206 4.405 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.821 5.163 5.807 1.00 0.00 H new ATOM 0 HA VAL A 1 6.571 2.558 6.666 1.00 0.00 H new ATOM 0 HB VAL A 1 4.380 3.321 7.407 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.224 5.161 8.878 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.391 3.824 8.749 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.650 5.323 7.826 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.677 5.670 7.062 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.014 5.888 5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.702 4.743 5.544 1.00 0.00 H new ATOM 17 N CYS A 2 4.501 1.520 5.359 1.00 0.00 N ATOM 18 CA CYS A 2 3.618 0.812 4.442 1.00 0.00 C ATOM 19 C CYS A 2 2.386 1.665 4.166 1.00 0.00 C ATOM 20 O CYS A 2 2.098 2.582 4.935 1.00 0.00 O ATOM 21 CB CYS A 2 3.174 -0.510 5.072 1.00 0.00 C ATOM 22 SG CYS A 2 2.895 -1.865 3.924 1.00 0.00 S ATOM 0 H CYS A 2 4.488 1.156 6.312 1.00 0.00 H new ATOM 0 HA CYS A 2 4.151 0.615 3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.930 -0.819 5.794 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.254 -0.335 5.629 1.00 0.00 H new ATOM 26 N CYS A 3 1.606 1.330 3.136 1.00 0.00 N ATOM 27 CA CYS A 3 0.248 1.852 3.059 1.00 0.00 C ATOM 28 C CYS A 3 -0.651 0.882 3.811 1.00 0.00 C ATOM 29 O CYS A 3 -0.475 -0.320 3.618 1.00 0.00 O ATOM 30 CB CYS A 3 -0.242 1.988 1.624 1.00 0.00 C ATOM 31 SG CYS A 3 0.471 3.373 0.724 1.00 0.00 S ATOM 0 H CYS A 3 1.883 0.719 2.368 1.00 0.00 H new ATOM 0 HA CYS A 3 0.227 2.851 3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.017 1.067 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.327 2.095 1.632 1.00 0.00 H new ATOM 35 N PRO A 4 -1.588 1.368 4.644 1.00 0.00 N ATOM 36 CA PRO A 4 -2.531 0.522 5.358 1.00 0.00 C ATOM 37 C PRO A 4 -3.496 -0.130 4.368 1.00 0.00 C ATOM 38 O PRO A 4 -3.660 0.363 3.253 1.00 0.00 O ATOM 39 CB PRO A 4 -3.283 1.458 6.308 1.00 0.00 C ATOM 40 CG PRO A 4 -3.241 2.802 5.583 1.00 0.00 C ATOM 41 CD PRO A 4 -1.884 2.774 4.880 1.00 0.00 C ATOM 0 HA PRO A 4 -2.034 -0.282 5.901 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.307 1.123 6.476 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.801 1.512 7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.061 2.902 4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.318 3.638 6.278 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.918 3.329 3.943 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.114 3.237 5.497 1.00 0.00 H new ATOM 46 N PHE A 5 -4.159 -1.214 4.783 1.00 0.00 N ATOM 47 CA PHE A 5 -5.112 -1.944 3.956 1.00 0.00 C ATOM 48 C PHE A 5 -6.124 -0.983 3.331 1.00 0.00 C ATOM 49 O PHE A 5 -6.301 -0.947 2.114 1.00 0.00 O ATOM 50 CB PHE A 5 -5.798 -3.036 4.794 1.00 0.00 C ATOM 51 CG PHE A 5 -6.351 -4.191 3.983 1.00 0.00 C ATOM 52 CD1 PHE A 5 -7.543 -4.042 3.250 1.00 0.00 C ATOM 53 CD2 PHE A 5 -5.661 -5.417 3.957 1.00 0.00 C ATOM 54 CE1 PHE A 5 -8.041 -5.117 2.493 1.00 0.00 C ATOM 55 CE2 PHE A 5 -6.161 -6.492 3.202 1.00 0.00 C ATOM 56 CZ PHE A 5 -7.352 -6.343 2.470 1.00 0.00 C ATOM 0 H PHE A 5 -4.044 -1.610 5.716 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.583 -2.432 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.082 -3.426 5.517 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.611 -2.584 5.362 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.075 -3.102 3.269 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.745 -5.532 4.518 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.954 -5.001 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.630 -7.432 3.184 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.737 -7.169 1.891 1.00 0.00 H new ATOM 65 N GLY A 6 -6.751 -0.152 4.167 1.00 0.00 N ATOM 66 CA GLY A 6 -7.615 0.926 3.712 1.00 0.00 C ATOM 67 C GLY A 6 -6.777 2.106 3.220 1.00 0.00 C ATOM 68 O GLY A 6 -6.849 3.194 3.788 1.00 0.00 O ATOM 0 H GLY A 6 -6.670 -0.213 5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.260 0.570 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.266 1.247 4.525 1.00 0.00 H new ATOM 72 N GLY A 7 -5.974 1.895 2.175 1.00 0.00 N ATOM 73 CA GLY A 7 -5.091 2.922 1.642 1.00 0.00 C ATOM 74 C GLY A 7 -4.278 2.424 0.448 1.00 0.00 C ATOM 75 O GLY A 7 -4.107 3.155 -0.524 1.00 0.00 O ATOM 0 H GLY A 7 -5.921 1.006 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.683 3.786 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.413 3.258 2.426 1.00 0.00 H new ATOM 79 N CYS A 8 -3.753 1.197 0.533 1.00 0.00 N ATOM 80 CA CYS A 8 -2.886 0.618 -0.486 1.00 0.00 C ATOM 81 C CYS A 8 -3.465 0.757 -1.896 1.00 0.00 C ATOM 82 O CYS A 8 -4.651 0.519 -2.121 1.00 0.00 O ATOM 83 CB CYS A 8 -2.594 -0.855 -0.175 1.00 0.00 C ATOM 84 SG CYS A 8 -1.825 -1.688 -1.586 1.00 0.00 S ATOM 0 H CYS A 8 -3.923 0.575 1.323 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.953 1.181 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.936 -0.922 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.521 -1.364 0.089 1.00 0.00 H new ATOM 88 N HIS A 9 -2.612 1.140 -2.851 1.00 0.00 N ATOM 89 CA HIS A 9 -2.808 0.962 -4.274 1.00 0.00 C ATOM 90 C HIS A 9 -1.566 0.196 -4.728 1.00 0.00 C ATOM 91 O HIS A 9 -0.592 0.123 -3.975 1.00 0.00 O ATOM 92 CB HIS A 9 -2.890 2.327 -4.964 1.00 0.00 C ATOM 93 CG HIS A 9 -4.066 3.184 -4.553 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.060 2.850 -3.659 1.00 0.00 N ATOM 95 CD2 HIS A 9 -4.321 4.455 -4.992 1.00 0.00 C ATOM 96 CE1 HIS A 9 -5.884 3.905 -3.555 1.00 0.00 C ATOM 97 NE2 HIS A 9 -5.479 4.908 -4.352 1.00 0.00 N ATOM 0 H HIS A 9 -1.729 1.602 -2.632 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.730 0.433 -4.517 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.971 2.876 -4.759 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.934 2.170 -6.042 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.153 1.962 -3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.732 5.010 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.755 3.942 -2.917 1.00 0.00 H new ATOM 104 N GLU A 10 -1.564 -0.341 -5.943 1.00 0.00 N ATOM 105 CA GLU A 10 -0.477 -1.160 -6.461 1.00 0.00 C ATOM 106 C GLU A 10 0.867 -0.426 -6.466 1.00 0.00 C ATOM 107 O GLU A 10 1.922 -1.055 -6.420 1.00 0.00 O ATOM 108 CB GLU A 10 -0.841 -1.708 -7.852 1.00 0.00 C ATOM 109 CG GLU A 10 -1.268 -0.641 -8.879 1.00 0.00 C ATOM 110 CD GLU A 10 -2.768 -0.365 -8.864 1.00 0.00 C ATOM 111 OE1 GLU A 10 -3.199 0.346 -7.929 1.00 0.00 O ATOM 112 OE2 GLU A 10 -3.454 -0.887 -9.766 1.00 0.00 O ATOM 0 H GLU A 10 -2.330 -0.217 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.347 -2.003 -5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.017 -2.250 -8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.651 -2.430 -7.742 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.732 0.286 -8.676 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.974 -0.967 -9.877 1.00 0.00 H new ATOM 117 N LEU A 11 0.835 0.907 -6.496 1.00 0.00 N ATOM 118 CA LEU A 11 2.013 1.744 -6.444 1.00 0.00 C ATOM 119 C LEU A 11 2.745 1.559 -5.111 1.00 0.00 C ATOM 120 O LEU A 11 3.974 1.584 -5.047 1.00 0.00 O ATOM 121 CB LEU A 11 1.545 3.192 -6.603 1.00 0.00 C ATOM 122 CG LEU A 11 1.109 3.498 -8.044 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.146 4.690 -8.054 1.00 0.00 C ATOM 124 CD2 LEU A 11 2.316 3.811 -8.937 1.00 0.00 C ATOM 0 H LEU A 11 -0.034 1.437 -6.559 1.00 0.00 H new ATOM 0 HA LEU A 11 2.711 1.476 -7.237 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.714 3.381 -5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.351 3.868 -6.316 1.00 0.00 H new ATOM 0 HG LEU A 11 0.609 2.613 -8.439 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.160 4.902 -9.079 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.733 4.453 -7.455 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.645 5.564 -7.636 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.974 4.023 -9.950 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.845 4.679 -8.543 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.989 2.953 -8.953 1.00 0.00 H new ATOM 135 N CYS A 12 1.986 1.410 -4.024 1.00 0.00 N ATOM 136 CA CYS A 12 2.519 1.455 -2.672 1.00 0.00 C ATOM 137 C CYS A 12 3.001 0.070 -2.264 1.00 0.00 C ATOM 138 O CYS A 12 2.432 -0.567 -1.381 1.00 0.00 O ATOM 139 CB CYS A 12 1.467 2.017 -1.725 1.00 0.00 C ATOM 140 SG CYS A 12 2.148 2.515 -0.132 1.00 0.00 S ATOM 0 H CYS A 12 0.979 1.254 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 12 3.381 2.120 -2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.986 2.876 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.693 1.267 -1.564 1.00 0.00 H new ATOM 144 N TYR A 13 4.067 -0.363 -2.945 1.00 0.00 N ATOM 145 CA TYR A 13 4.614 -1.711 -3.058 1.00 0.00 C ATOM 146 C TYR A 13 4.418 -2.563 -1.810 1.00 0.00 C ATOM 147 O TYR A 13 4.034 -3.727 -1.886 1.00 0.00 O ATOM 148 CB TYR A 13 6.112 -1.582 -3.368 1.00 0.00 C ATOM 149 CG TYR A 13 6.727 -2.801 -4.026 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.283 -3.828 -3.242 1.00 0.00 C ATOM 151 CD2 TYR A 13 6.777 -2.888 -5.431 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.909 -4.926 -3.859 1.00 0.00 C ATOM 153 CE2 TYR A 13 7.405 -3.985 -6.046 1.00 0.00 C ATOM 154 CZ TYR A 13 7.973 -5.001 -5.261 1.00 0.00 C ATOM 155 OH TYR A 13 8.598 -6.051 -5.866 1.00 0.00 O ATOM 0 H TYR A 13 4.625 0.297 -3.487 1.00 0.00 H new ATOM 0 HA TYR A 13 4.073 -2.225 -3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.262 -0.720 -4.018 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.646 -1.378 -2.440 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.229 -3.773 -2.165 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.333 -2.112 -6.036 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.340 -5.711 -3.256 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.451 -4.046 -7.123 1.00 0.00 H new ATOM 0 HH TYR A 13 8.548 -5.945 -6.839 1.00 0.00 H new ATOM 164 N CYS A 14 4.741 -1.962 -0.668 1.00 0.00 N ATOM 165 CA CYS A 14 4.666 -2.614 0.635 1.00 0.00 C ATOM 166 C CYS A 14 3.277 -3.196 0.904 1.00 0.00 C ATOM 167 O CYS A 14 3.151 -4.370 1.235 1.00 0.00 O ATOM 168 CB CYS A 14 5.068 -1.637 1.738 1.00 0.00 C ATOM 169 SG CYS A 14 4.849 -2.349 3.384 1.00 0.00 S ATOM 0 H CYS A 14 5.066 -0.996 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 14 5.367 -3.449 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.110 -1.347 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.471 -0.729 1.653 1.00 0.00 H new ATOM 173 N CYS A 15 2.255 -2.349 0.754 1.00 0.00 N ATOM 174 CA CYS A 15 0.842 -2.708 0.712 1.00 0.00 C ATOM 175 C CYS A 15 0.362 -3.646 1.831 1.00 0.00 C ATOM 176 O CYS A 15 0.329 -4.865 1.658 1.00 0.00 O ATOM 177 CB CYS A 15 0.527 -3.337 -0.647 1.00 0.00 C ATOM 178 SG CYS A 15 -1.239 -3.570 -0.933 1.00 0.00 S ATOM 0 H CYS A 15 2.402 -1.345 0.654 1.00 0.00 H new ATOM 0 HA CYS A 15 0.300 -1.776 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.935 -2.705 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.030 -4.301 -0.719 1.00 0.00 H new ATOM 182 N ASP A 16 -0.091 -3.096 2.963 1.00 0.00 N ATOM 183 CA ASP A 16 -0.841 -3.888 3.936 1.00 0.00 C ATOM 184 C ASP A 16 -2.098 -4.471 3.280 1.00 0.00 C ATOM 185 O ASP A 16 -2.668 -3.870 2.368 1.00 0.00 O ATOM 186 CB ASP A 16 -1.204 -3.004 5.135 1.00 0.00 C ATOM 187 CG ASP A 16 -2.297 -3.583 6.020 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.476 -4.819 5.993 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.985 -2.752 6.657 1.00 0.00 O ATOM 0 H ASP A 16 0.047 -2.119 3.223 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.229 -4.719 4.287 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.310 -2.841 5.738 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.524 -2.028 4.770 1.00 0.00 H new