USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 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 Single : A 1 CYS N :NH3+ -144:sc= 0.434 (180deg=0.0405) 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+ -165:sc=-0.000371 (180deg=-0.185) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.069 -7.424 -4.135 1.00 0.00 N ATOM 2 CA CYS A 1 5.556 -6.123 -3.740 1.00 0.00 C ATOM 3 C CYS A 1 4.399 -6.339 -2.763 1.00 0.00 C ATOM 4 O CYS A 1 3.604 -7.264 -2.931 1.00 0.00 O ATOM 5 CB CYS A 1 5.131 -5.291 -4.953 1.00 0.00 C ATOM 6 SG CYS A 1 4.149 -6.200 -6.200 1.00 0.00 S ATOM 0 H1 CYS A 1 7.101 -7.370 -4.250 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.839 -8.125 -3.402 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.635 -7.710 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 1 6.344 -5.553 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.549 -4.437 -4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.024 -4.893 -5.434 1.00 0.00 H new ATOM 11 N ILE A 2 4.340 -5.473 -1.763 1.00 0.00 N ATOM 12 CA ILE A 2 3.294 -5.558 -0.759 1.00 0.00 C ATOM 13 C ILE A 2 2.542 -4.226 -0.698 1.00 0.00 C ATOM 14 O ILE A 2 2.985 -3.232 -1.271 1.00 0.00 O ATOM 15 CB ILE A 2 3.876 -5.996 0.586 1.00 0.00 C ATOM 16 CG1 ILE A 2 4.058 -7.516 0.635 1.00 0.00 C ATOM 17 CG2 ILE A 2 3.021 -5.485 1.747 1.00 0.00 C ATOM 18 CD1 ILE A 2 5.303 -7.943 -0.145 1.00 0.00 C ATOM 0 H ILE A 2 5.001 -4.708 -1.626 1.00 0.00 H new ATOM 0 HA ILE A 2 2.567 -6.324 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 2 4.864 -5.548 0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.144 -7.843 1.671 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.178 -8.005 0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.457 -5.811 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.985 -4.396 1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.010 -5.884 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.410 -9.027 -0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.203 -7.636 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.184 -7.471 0.289 1.00 0.00 H new ATOM 30 N TYR A 3 1.417 -4.249 0.002 1.00 0.00 N ATOM 31 CA TYR A 3 0.599 -3.057 0.145 1.00 0.00 C ATOM 32 C TYR A 3 1.429 -1.792 -0.091 1.00 0.00 C ATOM 33 O TYR A 3 2.007 -1.242 0.845 1.00 0.00 O ATOM 34 CB TYR A 3 0.098 -3.061 1.591 1.00 0.00 C ATOM 35 CG TYR A 3 -1.426 -3.010 1.720 1.00 0.00 C ATOM 36 CD1 TYR A 3 -2.142 -2.028 1.067 1.00 0.00 C ATOM 37 CD2 TYR A 3 -2.084 -3.947 2.491 1.00 0.00 C ATOM 38 CE1 TYR A 3 -3.576 -1.979 1.189 1.00 0.00 C ATOM 39 CE2 TYR A 3 -3.518 -3.899 2.613 1.00 0.00 C ATOM 40 CZ TYR A 3 -4.193 -2.918 1.956 1.00 0.00 C ATOM 41 OH TYR A 3 -5.547 -2.874 2.072 1.00 0.00 O ATOM 0 H TYR A 3 1.053 -5.075 0.477 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.215 -3.060 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.465 -3.958 2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.526 -2.207 2.116 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.627 -1.295 0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.524 -4.716 3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.148 -1.215 0.684 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.046 -4.626 3.213 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.850 -3.606 2.649 1.00 0.00 H new ATOM 51 N TYR A 4 1.459 -1.369 -1.346 1.00 0.00 N ATOM 52 CA TYR A 4 2.208 -0.180 -1.716 1.00 0.00 C ATOM 53 C TYR A 4 1.689 1.050 -0.968 1.00 0.00 C ATOM 54 O TYR A 4 0.873 1.804 -1.495 1.00 0.00 O ATOM 55 CB TYR A 4 1.975 0.015 -3.216 1.00 0.00 C ATOM 56 CG TYR A 4 2.126 1.463 -3.686 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.965 2.323 -3.010 1.00 0.00 C ATOM 58 CD2 TYR A 4 1.422 1.908 -4.787 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.108 3.686 -3.452 1.00 0.00 C ATOM 60 CE2 TYR A 4 1.564 3.270 -5.230 1.00 0.00 C ATOM 61 CZ TYR A 4 2.400 4.093 -4.541 1.00 0.00 C ATOM 62 OH TYR A 4 2.535 5.380 -4.959 1.00 0.00 O ATOM 0 H TYR A 4 0.977 -1.828 -2.119 1.00 0.00 H new ATOM 0 HA TYR A 4 3.263 -0.298 -1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.678 -0.610 -3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.973 -0.335 -3.466 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.515 1.974 -2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.765 1.234 -5.316 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.762 4.370 -2.931 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.019 3.631 -6.090 1.00 0.00 H new ATOM 0 HH TYR A 4 1.972 5.529 -5.747 1.00 0.00 H new ATOM 72 N LYS A 5 2.185 1.213 0.250 1.00 0.00 N ATOM 73 CA LYS A 5 1.782 2.338 1.076 1.00 0.00 C ATOM 74 C LYS A 5 2.710 3.524 0.803 1.00 0.00 C ATOM 75 O LYS A 5 3.928 3.407 0.931 1.00 0.00 O ATOM 76 CB LYS A 5 1.726 1.928 2.549 1.00 0.00 C ATOM 77 CG LYS A 5 3.109 1.516 3.058 1.00 0.00 C ATOM 78 CD LYS A 5 3.567 2.427 4.198 1.00 0.00 C ATOM 79 CE LYS A 5 4.891 1.939 4.791 1.00 0.00 C ATOM 80 NZ LYS A 5 4.690 0.680 5.540 1.00 0.00 N ATOM 0 H LYS A 5 2.862 0.585 0.684 1.00 0.00 H new ATOM 0 HA LYS A 5 0.772 2.657 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.347 2.757 3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.028 1.100 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.081 0.482 3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.829 1.560 2.241 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.683 3.446 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.804 2.454 4.976 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.618 1.783 3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.303 2.701 5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.520 0.496 6.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.843 0.763 6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.566 -0.106 4.871 1.00 0.00 H new ATOM 94 N ASP A 6 2.099 4.640 0.431 1.00 0.00 N ATOM 95 CA ASP A 6 2.855 5.846 0.139 1.00 0.00 C ATOM 96 C ASP A 6 1.940 6.863 -0.544 1.00 0.00 C ATOM 97 O ASP A 6 0.938 6.491 -1.154 1.00 0.00 O ATOM 98 CB ASP A 6 4.021 5.549 -0.805 1.00 0.00 C ATOM 99 CG ASP A 6 5.389 6.031 -0.316 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.414 6.663 0.763 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.375 5.757 -1.031 1.00 0.00 O ATOM 0 H ASP A 6 1.089 4.734 0.325 1.00 0.00 H new ATOM 0 HA ASP A 6 3.243 6.237 1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.070 4.473 -0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.814 6.011 -1.770 1.00 0.00 H new ATOM 106 N GLY A 7 2.315 8.127 -0.420 1.00 0.00 N ATOM 107 CA GLY A 7 1.541 9.201 -1.019 1.00 0.00 C ATOM 108 C GLY A 7 0.086 9.157 -0.547 1.00 0.00 C ATOM 109 O GLY A 7 -0.833 9.107 -1.363 1.00 0.00 O ATOM 0 H GLY A 7 3.146 8.432 0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.983 10.162 -0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.577 9.118 -2.105 1.00 0.00 H new ATOM 113 N GLU A 8 -0.077 9.177 0.768 1.00 0.00 N ATOM 114 CA GLU A 8 -1.404 9.140 1.358 1.00 0.00 C ATOM 115 C GLU A 8 -2.295 8.155 0.599 1.00 0.00 C ATOM 116 O GLU A 8 -3.473 8.426 0.371 1.00 0.00 O ATOM 117 CB GLU A 8 -2.030 10.535 1.387 1.00 0.00 C ATOM 118 CG GLU A 8 -2.168 11.045 2.823 1.00 0.00 C ATOM 119 CD GLU A 8 -3.194 12.176 2.908 1.00 0.00 C ATOM 120 OE1 GLU A 8 -4.148 12.139 2.100 1.00 0.00 O ATOM 121 OE2 GLU A 8 -3.001 13.054 3.777 1.00 0.00 O ATOM 0 H GLU A 8 0.688 9.218 1.441 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.313 8.797 2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.415 11.225 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.010 10.507 0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.470 10.226 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.201 11.399 3.181 1.00 0.00 H new ATOM 128 N ALA A 9 -1.699 7.032 0.228 1.00 0.00 N ATOM 129 CA ALA A 9 -2.423 6.004 -0.501 1.00 0.00 C ATOM 130 C ALA A 9 -1.657 4.683 -0.408 1.00 0.00 C ATOM 131 O ALA A 9 -0.469 4.627 -0.719 1.00 0.00 O ATOM 132 CB ALA A 9 -2.633 6.456 -1.947 1.00 0.00 C ATOM 0 H ALA A 9 -0.722 6.811 0.419 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.408 5.845 -0.063 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.176 5.685 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.207 7.382 -1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.665 6.623 -2.420 1.00 0.00 H new ATOM 138 N LEU A 10 -2.371 3.652 0.020 1.00 0.00 N ATOM 139 CA LEU A 10 -1.774 2.335 0.157 1.00 0.00 C ATOM 140 C LEU A 10 -2.683 1.296 -0.502 1.00 0.00 C ATOM 141 O LEU A 10 -3.889 1.279 -0.260 1.00 0.00 O ATOM 142 CB LEU A 10 -1.464 2.037 1.626 1.00 0.00 C ATOM 143 CG LEU A 10 -2.671 1.746 2.520 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.550 0.366 3.171 1.00 0.00 C ATOM 145 CD2 LEU A 10 -2.864 2.854 3.556 1.00 0.00 C ATOM 0 H LEU A 10 -3.357 3.702 0.276 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.816 2.296 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.791 1.181 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.925 2.888 2.043 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.564 1.730 1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.420 0.183 3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.497 -0.399 2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.647 0.329 3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.728 2.623 4.179 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.975 2.926 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.027 3.804 3.047 1.00 0.00 H new ATOM 157 N LYS A 11 -2.070 0.455 -1.323 1.00 0.00 N ATOM 158 CA LYS A 11 -2.809 -0.584 -2.019 1.00 0.00 C ATOM 159 C LYS A 11 -1.863 -1.740 -2.353 1.00 0.00 C ATOM 160 O LYS A 11 -0.682 -1.523 -2.618 1.00 0.00 O ATOM 161 CB LYS A 11 -3.528 -0.005 -3.239 1.00 0.00 C ATOM 162 CG LYS A 11 -2.528 0.591 -4.231 1.00 0.00 C ATOM 163 CD LYS A 11 -3.250 1.328 -5.362 1.00 0.00 C ATOM 164 CE LYS A 11 -3.702 2.717 -4.910 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.316 3.739 -5.909 1.00 0.00 N ATOM 0 H LYS A 11 -1.070 0.473 -1.521 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.593 -0.988 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.109 -0.787 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.232 0.764 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.861 1.279 -3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.907 -0.202 -4.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.587 1.419 -6.223 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.114 0.748 -5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.783 2.727 -4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.254 2.956 -3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.631 4.676 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.282 3.741 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.764 3.519 -6.822 1.00 0.00 H new ATOM 179 N TYR A 12 -2.419 -2.943 -2.330 1.00 0.00 N ATOM 180 CA TYR A 12 -1.640 -4.133 -2.627 1.00 0.00 C ATOM 181 C TYR A 12 -0.703 -3.893 -3.811 1.00 0.00 C ATOM 182 O TYR A 12 -1.135 -3.909 -4.963 1.00 0.00 O ATOM 183 CB TYR A 12 -2.654 -5.216 -3.004 1.00 0.00 C ATOM 184 CG TYR A 12 -2.221 -6.632 -2.620 1.00 0.00 C ATOM 185 CD1 TYR A 12 -2.489 -7.117 -1.356 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.564 -7.427 -3.538 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.083 -8.450 -0.995 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.157 -8.760 -3.177 1.00 0.00 C ATOM 189 CZ TYR A 12 -1.437 -9.206 -1.923 1.00 0.00 C ATOM 190 OH TYR A 12 -1.053 -10.465 -1.581 1.00 0.00 O ATOM 0 H TYR A 12 -3.399 -3.119 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.026 -4.414 -1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.605 -4.994 -2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.827 -5.179 -4.079 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.004 -6.496 -0.637 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.355 -7.049 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.287 -8.841 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.641 -9.391 -3.886 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.604 -10.888 -2.342 1.00 0.00 H new HETATM 200 N DCY A 13 0.564 -3.676 -3.488 1.00 0.00 N HETATM 201 CA DCY A 13 1.566 -3.433 -4.511 1.00 0.00 C HETATM 202 C DCY A 13 2.859 -2.993 -3.822 1.00 0.00 C HETATM 203 O DCY A 13 3.736 -2.406 -4.453 1.00 0.00 O HETATM 204 CB DCY A 13 1.780 -4.663 -5.396 1.00 0.00 C HETATM 205 SG DCY A 13 2.990 -4.432 -6.750 1.00 0.00 S HETATM 0 HB3 DCY A 13 2.111 -5.491 -4.769 1.00 0.00 H new HETATM 0 HB2 DCY A 13 0.823 -4.953 -5.829 1.00 0.00 H new HETATM 0 HA DCY A 13 1.224 -2.642 -5.178 1.00 0.00 H new HETATM 0 H DCY A 13 0.797 -3.543 -2.504 1.00 0.00 H new TER 210 DCY A 13