USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (4 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 NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -0.0263 (180deg=-0.328) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.914 -9.966 -1.861 1.00 0.00 N ATOM 2 CA CYS A 1 2.439 -9.688 -3.206 1.00 0.00 C ATOM 3 C CYS A 1 2.137 -8.192 -3.309 1.00 0.00 C ATOM 4 O CYS A 1 0.977 -7.797 -3.428 1.00 0.00 O ATOM 5 CB CYS A 1 1.223 -10.544 -3.563 1.00 0.00 C ATOM 6 SG CYS A 1 1.049 -10.923 -5.345 1.00 0.00 S ATOM 0 H1 CYS A 1 3.125 -10.980 -1.770 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.776 -9.415 -1.677 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.181 -9.702 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 1 3.210 -9.951 -3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.281 -11.482 -3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.323 -10.030 -3.225 1.00 0.00 H new ATOM 11 N ILE A 2 3.197 -7.401 -3.260 1.00 0.00 N ATOM 12 CA ILE A 2 3.059 -5.957 -3.346 1.00 0.00 C ATOM 13 C ILE A 2 2.123 -5.471 -2.238 1.00 0.00 C ATOM 14 O ILE A 2 1.260 -6.217 -1.777 1.00 0.00 O ATOM 15 CB ILE A 2 2.614 -5.544 -4.751 1.00 0.00 C ATOM 16 CG1 ILE A 2 3.369 -6.337 -5.820 1.00 0.00 C ATOM 17 CG2 ILE A 2 2.756 -4.034 -4.950 1.00 0.00 C ATOM 18 CD1 ILE A 2 4.839 -5.919 -5.876 1.00 0.00 C ATOM 0 H ILE A 2 4.157 -7.732 -3.162 1.00 0.00 H new ATOM 0 HA ILE A 2 4.022 -5.473 -3.186 1.00 0.00 H new ATOM 0 HB ILE A 2 1.556 -5.784 -4.859 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.298 -7.403 -5.605 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.904 -6.177 -6.793 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.433 -3.768 -5.956 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.138 -3.511 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.799 -3.746 -4.815 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.353 -6.498 -6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.907 -4.858 -6.115 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.307 -6.103 -4.909 1.00 0.00 H new ATOM 30 N TYR A 3 2.325 -4.224 -1.841 1.00 0.00 N ATOM 31 CA TYR A 3 1.511 -3.630 -0.794 1.00 0.00 C ATOM 32 C TYR A 3 2.006 -2.225 -0.444 1.00 0.00 C ATOM 33 O TYR A 3 2.450 -1.981 0.676 1.00 0.00 O ATOM 34 CB TYR A 3 1.672 -4.534 0.430 1.00 0.00 C ATOM 35 CG TYR A 3 1.213 -3.893 1.741 1.00 0.00 C ATOM 36 CD1 TYR A 3 0.322 -2.839 1.719 1.00 0.00 C ATOM 37 CD2 TYR A 3 1.689 -4.369 2.946 1.00 0.00 C ATOM 38 CE1 TYR A 3 -0.110 -2.235 2.953 1.00 0.00 C ATOM 39 CE2 TYR A 3 1.256 -3.767 4.180 1.00 0.00 C ATOM 40 CZ TYR A 3 0.378 -2.729 4.123 1.00 0.00 C ATOM 41 OH TYR A 3 -0.030 -2.159 5.289 1.00 0.00 O ATOM 0 H TYR A 3 3.041 -3.608 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 3 0.474 -3.545 -1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.106 -5.451 0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.720 -4.818 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.051 -2.467 0.776 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.387 -5.193 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.805 -1.409 2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.620 -4.131 5.129 1.00 0.00 H new ATOM 0 HH TYR A 3 0.399 -2.615 6.043 1.00 0.00 H new ATOM 51 N TYR A 4 1.914 -1.338 -1.424 1.00 0.00 N ATOM 52 CA TYR A 4 2.347 0.035 -1.235 1.00 0.00 C ATOM 53 C TYR A 4 1.748 0.627 0.043 1.00 0.00 C ATOM 54 O TYR A 4 0.669 0.223 0.473 1.00 0.00 O ATOM 55 CB TYR A 4 1.817 0.815 -2.440 1.00 0.00 C ATOM 56 CG TYR A 4 2.743 1.940 -2.909 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.686 3.178 -2.301 1.00 0.00 C ATOM 58 CD2 TYR A 4 3.634 1.717 -3.938 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.558 4.237 -2.741 1.00 0.00 C ATOM 60 CE2 TYR A 4 4.505 2.776 -4.379 1.00 0.00 C ATOM 61 CZ TYR A 4 4.423 3.983 -3.758 1.00 0.00 C ATOM 62 OH TYR A 4 5.246 4.983 -4.175 1.00 0.00 O ATOM 0 H TYR A 4 1.545 -1.544 -2.352 1.00 0.00 H new ATOM 0 HA TYR A 4 3.432 0.086 -1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.656 0.122 -3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.846 1.240 -2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.988 3.353 -1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.679 0.748 -4.413 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.525 5.210 -2.274 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.207 2.615 -5.184 1.00 0.00 H new ATOM 0 HH TYR A 4 5.810 4.658 -4.907 1.00 0.00 H new ATOM 72 N LYS A 5 2.476 1.576 0.615 1.00 0.00 N ATOM 73 CA LYS A 5 2.030 2.227 1.835 1.00 0.00 C ATOM 74 C LYS A 5 2.893 3.464 2.092 1.00 0.00 C ATOM 75 O LYS A 5 3.812 3.425 2.910 1.00 0.00 O ATOM 76 CB LYS A 5 2.016 1.233 2.999 1.00 0.00 C ATOM 77 CG LYS A 5 0.700 1.316 3.774 1.00 0.00 C ATOM 78 CD LYS A 5 0.638 2.595 4.613 1.00 0.00 C ATOM 79 CE LYS A 5 1.544 2.490 5.842 1.00 0.00 C ATOM 80 NZ LYS A 5 0.887 3.090 7.024 1.00 0.00 N ATOM 0 H LYS A 5 3.371 1.909 0.256 1.00 0.00 H new ATOM 0 HA LYS A 5 1.001 2.572 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.156 0.221 2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.851 1.440 3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.138 1.292 3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.600 0.446 4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.941 3.448 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.389 2.778 4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.777 1.444 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.490 2.996 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.516 3.010 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.686 4.093 6.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.004 2.589 7.218 1.00 0.00 H new ATOM 94 N ASP A 6 2.567 4.532 1.380 1.00 0.00 N ATOM 95 CA ASP A 6 3.302 5.778 1.520 1.00 0.00 C ATOM 96 C ASP A 6 2.524 6.904 0.836 1.00 0.00 C ATOM 97 O ASP A 6 1.605 6.645 0.059 1.00 0.00 O ATOM 98 CB ASP A 6 4.678 5.684 0.859 1.00 0.00 C ATOM 99 CG ASP A 6 5.819 6.330 1.646 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.842 6.131 2.879 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.643 7.010 0.996 1.00 0.00 O ATOM 0 H ASP A 6 1.804 4.561 0.704 1.00 0.00 H new ATOM 0 HA ASP A 6 3.427 5.977 2.584 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.917 4.632 0.699 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.625 6.151 -0.124 1.00 0.00 H new ATOM 106 N GLY A 7 2.920 8.129 1.149 1.00 0.00 N ATOM 107 CA GLY A 7 2.271 9.295 0.574 1.00 0.00 C ATOM 108 C GLY A 7 0.757 9.090 0.481 1.00 0.00 C ATOM 109 O GLY A 7 0.180 9.189 -0.601 1.00 0.00 O ATOM 0 H GLY A 7 3.682 8.339 1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.486 10.173 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.677 9.489 -0.419 1.00 0.00 H new ATOM 113 N GLU A 8 0.159 8.808 1.629 1.00 0.00 N ATOM 114 CA GLU A 8 -1.276 8.589 1.690 1.00 0.00 C ATOM 115 C GLU A 8 -1.727 7.699 0.531 1.00 0.00 C ATOM 116 O GLU A 8 -2.727 7.987 -0.125 1.00 0.00 O ATOM 117 CB GLU A 8 -2.035 9.917 1.689 1.00 0.00 C ATOM 118 CG GLU A 8 -2.756 10.139 3.020 1.00 0.00 C ATOM 119 CD GLU A 8 -3.565 8.901 3.417 1.00 0.00 C ATOM 120 OE1 GLU A 8 -4.476 8.546 2.640 1.00 0.00 O ATOM 121 OE2 GLU A 8 -3.253 8.340 4.489 1.00 0.00 O ATOM 0 H GLU A 8 0.642 8.726 2.524 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.506 8.078 2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.340 10.737 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.759 9.926 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.028 10.368 3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.418 11.001 2.940 1.00 0.00 H new ATOM 128 N ALA A 9 -0.968 6.634 0.313 1.00 0.00 N ATOM 129 CA ALA A 9 -1.277 5.701 -0.756 1.00 0.00 C ATOM 130 C ALA A 9 -0.907 4.283 -0.311 1.00 0.00 C ATOM 131 O ALA A 9 0.025 4.097 0.469 1.00 0.00 O ATOM 132 CB ALA A 9 -0.543 6.122 -2.030 1.00 0.00 C ATOM 0 H ALA A 9 -0.140 6.397 0.859 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.344 5.710 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.775 5.421 -2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.862 7.123 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.532 6.122 -1.848 1.00 0.00 H new ATOM 138 N LEU A 10 -1.657 3.321 -0.828 1.00 0.00 N ATOM 139 CA LEU A 10 -1.420 1.927 -0.496 1.00 0.00 C ATOM 140 C LEU A 10 -2.259 1.037 -1.415 1.00 0.00 C ATOM 141 O LEU A 10 -3.336 1.435 -1.856 1.00 0.00 O ATOM 142 CB LEU A 10 -1.671 1.682 0.994 1.00 0.00 C ATOM 143 CG LEU A 10 -3.125 1.798 1.457 1.00 0.00 C ATOM 144 CD1 LEU A 10 -3.450 0.742 2.515 1.00 0.00 C ATOM 145 CD2 LEU A 10 -3.433 3.214 1.947 1.00 0.00 C ATOM 0 H LEU A 10 -2.430 3.480 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.376 1.667 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.309 0.685 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.071 2.391 1.565 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.772 1.606 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.489 0.847 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.295 -0.252 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.797 0.878 3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.473 3.269 2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.779 3.460 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.267 3.924 1.137 1.00 0.00 H new ATOM 157 N LYS A 11 -1.732 -0.150 -1.678 1.00 0.00 N ATOM 158 CA LYS A 11 -2.419 -1.099 -2.537 1.00 0.00 C ATOM 159 C LYS A 11 -1.619 -2.402 -2.594 1.00 0.00 C ATOM 160 O LYS A 11 -0.393 -2.377 -2.688 1.00 0.00 O ATOM 161 CB LYS A 11 -2.687 -0.482 -3.911 1.00 0.00 C ATOM 162 CG LYS A 11 -3.457 -1.452 -4.809 1.00 0.00 C ATOM 163 CD LYS A 11 -4.088 -0.721 -5.995 1.00 0.00 C ATOM 164 CE LYS A 11 -5.375 -0.007 -5.577 1.00 0.00 C ATOM 165 NZ LYS A 11 -6.446 -0.990 -5.300 1.00 0.00 N ATOM 0 H LYS A 11 -0.838 -0.476 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.399 -1.344 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.256 0.440 -3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.742 -0.216 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.784 -2.228 -5.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.234 -1.950 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.381 0.003 -6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.305 -1.433 -6.792 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.190 0.598 -4.690 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.693 0.674 -6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.372 -0.522 -5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.396 -1.763 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.323 -1.377 -4.342 1.00 0.00 H new ATOM 179 N TYR A 12 -2.345 -3.508 -2.533 1.00 0.00 N ATOM 180 CA TYR A 12 -1.718 -4.818 -2.575 1.00 0.00 C ATOM 181 C TYR A 12 -1.860 -5.449 -3.962 1.00 0.00 C ATOM 182 O TYR A 12 -2.817 -5.168 -4.681 1.00 0.00 O ATOM 183 CB TYR A 12 -2.469 -5.679 -1.558 1.00 0.00 C ATOM 184 CG TYR A 12 -2.888 -4.924 -0.294 1.00 0.00 C ATOM 185 CD1 TYR A 12 -2.188 -3.803 0.104 1.00 0.00 C ATOM 186 CD2 TYR A 12 -3.966 -5.366 0.448 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.583 -3.094 1.294 1.00 0.00 C ATOM 188 CE2 TYR A 12 -4.360 -4.656 1.637 1.00 0.00 C ATOM 189 CZ TYR A 12 -3.649 -3.555 2.001 1.00 0.00 C ATOM 190 OH TYR A 12 -4.021 -2.885 3.124 1.00 0.00 O ATOM 0 H TYR A 12 -3.362 -3.524 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.654 -4.741 -2.352 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.358 -6.093 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.838 -6.521 -1.274 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.345 -3.458 -0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.513 -6.244 0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.044 -2.216 1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.201 -4.990 2.227 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.798 -3.327 3.526 1.00 0.00 H new HETATM 200 N DCY A 13 -0.893 -6.290 -4.297 1.00 0.00 N HETATM 201 CA DCY A 13 -0.897 -6.963 -5.584 1.00 0.00 C HETATM 202 C DCY A 13 0.039 -6.204 -6.526 1.00 0.00 C HETATM 203 O DCY A 13 -0.415 -5.535 -7.452 1.00 0.00 O HETATM 204 CB DCY A 13 -0.505 -8.436 -5.454 1.00 0.00 C HETATM 205 SG DCY A 13 1.185 -8.835 -6.034 1.00 0.00 S HETATM 0 HB3 DCY A 13 -0.594 -8.730 -4.408 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -1.219 -9.038 -6.016 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.906 -6.959 -5.996 1.00 0.00 H new TER 210 DCY A 13