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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.0872 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 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 4.264 -9.543 -3.002 1.00 0.00 N ATOM 2 CA CYS A 1 3.025 -8.915 -3.431 1.00 0.00 C ATOM 3 C CYS A 1 3.070 -7.439 -3.027 1.00 0.00 C ATOM 4 O CYS A 1 3.912 -7.036 -2.228 1.00 0.00 O ATOM 5 CB CYS A 1 1.800 -9.628 -2.854 1.00 0.00 C ATOM 6 SG CYS A 1 1.003 -8.769 -1.448 1.00 0.00 S ATOM 0 H1 CYS A 1 4.704 -10.029 -3.809 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.914 -8.817 -2.639 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.061 -10.233 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 1 2.931 -8.992 -4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.064 -9.756 -3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.097 -10.626 -2.531 1.00 0.00 H new ATOM 11 N ILE A 2 2.152 -6.675 -3.600 1.00 0.00 N ATOM 12 CA ILE A 2 2.075 -5.253 -3.310 1.00 0.00 C ATOM 13 C ILE A 2 1.545 -5.054 -1.889 1.00 0.00 C ATOM 14 O ILE A 2 0.991 -5.978 -1.295 1.00 0.00 O ATOM 15 CB ILE A 2 1.254 -4.532 -4.380 1.00 0.00 C ATOM 16 CG1 ILE A 2 1.968 -4.559 -5.732 1.00 0.00 C ATOM 17 CG2 ILE A 2 0.913 -3.106 -3.941 1.00 0.00 C ATOM 18 CD1 ILE A 2 2.063 -5.987 -6.273 1.00 0.00 C ATOM 0 H ILE A 2 1.455 -7.013 -4.264 1.00 0.00 H new ATOM 0 HA ILE A 2 3.067 -4.803 -3.346 1.00 0.00 H new ATOM 0 HB ILE A 2 0.312 -5.066 -4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.431 -3.932 -6.444 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.968 -4.138 -5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.329 -2.615 -4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.333 -3.138 -3.018 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.834 -2.547 -3.772 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.575 -5.978 -7.235 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.621 -6.606 -5.571 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.060 -6.396 -6.399 1.00 0.00 H new ATOM 30 N TYR A 3 1.733 -3.843 -1.385 1.00 0.00 N ATOM 31 CA TYR A 3 1.280 -3.512 -0.045 1.00 0.00 C ATOM 32 C TYR A 3 1.602 -2.055 0.298 1.00 0.00 C ATOM 33 O TYR A 3 1.909 -1.738 1.446 1.00 0.00 O ATOM 34 CB TYR A 3 2.056 -4.430 0.901 1.00 0.00 C ATOM 35 CG TYR A 3 1.802 -4.152 2.385 1.00 0.00 C ATOM 36 CD1 TYR A 3 0.634 -3.531 2.781 1.00 0.00 C ATOM 37 CD2 TYR A 3 2.739 -4.524 3.327 1.00 0.00 C ATOM 38 CE1 TYR A 3 0.395 -3.271 4.176 1.00 0.00 C ATOM 39 CE2 TYR A 3 2.499 -4.263 4.723 1.00 0.00 C ATOM 40 CZ TYR A 3 1.340 -3.649 5.079 1.00 0.00 C ATOM 41 OH TYR A 3 1.113 -3.403 6.397 1.00 0.00 O ATOM 0 H TYR A 3 2.193 -3.079 -1.881 1.00 0.00 H new ATOM 0 HA TYR A 3 0.201 -3.642 0.039 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.791 -5.465 0.685 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.122 -4.325 0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.100 -3.240 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.652 -5.011 3.018 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.515 -2.786 4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.224 -4.549 5.470 1.00 0.00 H new ATOM 0 HH TYR A 3 1.872 -3.728 6.926 1.00 0.00 H new ATOM 51 N TYR A 4 1.521 -1.210 -0.718 1.00 0.00 N ATOM 52 CA TYR A 4 1.800 0.205 -0.539 1.00 0.00 C ATOM 53 C TYR A 4 1.187 0.724 0.764 1.00 0.00 C ATOM 54 O TYR A 4 0.241 0.137 1.285 1.00 0.00 O ATOM 55 CB TYR A 4 1.138 0.919 -1.720 1.00 0.00 C ATOM 56 CG TYR A 4 2.087 1.818 -2.515 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.866 1.280 -3.520 1.00 0.00 C ATOM 58 CD2 TYR A 4 2.164 3.165 -2.227 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.758 2.127 -4.268 1.00 0.00 C ATOM 60 CE2 TYR A 4 3.057 4.011 -2.975 1.00 0.00 C ATOM 61 CZ TYR A 4 3.811 3.450 -3.959 1.00 0.00 C ATOM 62 OH TYR A 4 4.654 4.249 -4.666 1.00 0.00 O ATOM 0 H TYR A 4 1.266 -1.477 -1.669 1.00 0.00 H new ATOM 0 HA TYR A 4 2.875 0.381 -0.493 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.714 0.172 -2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.309 1.521 -1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.806 0.225 -3.745 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.554 3.585 -1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.372 1.720 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.127 5.067 -2.760 1.00 0.00 H new ATOM 0 HH TYR A 4 4.585 5.169 -4.337 1.00 0.00 H new ATOM 72 N LYS A 5 1.753 1.818 1.252 1.00 0.00 N ATOM 73 CA LYS A 5 1.274 2.422 2.483 1.00 0.00 C ATOM 74 C LYS A 5 2.066 3.702 2.759 1.00 0.00 C ATOM 75 O LYS A 5 2.861 3.754 3.696 1.00 0.00 O ATOM 76 CB LYS A 5 1.321 1.411 3.629 1.00 0.00 C ATOM 77 CG LYS A 5 2.753 0.934 3.881 1.00 0.00 C ATOM 78 CD LYS A 5 3.230 1.343 5.276 1.00 0.00 C ATOM 79 CE LYS A 5 3.179 0.158 6.243 1.00 0.00 C ATOM 80 NZ LYS A 5 1.803 -0.034 6.754 1.00 0.00 N ATOM 0 H LYS A 5 2.539 2.302 0.817 1.00 0.00 H new ATOM 0 HA LYS A 5 0.227 2.709 2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.920 1.865 4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.686 0.557 3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.802 -0.150 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.418 1.355 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.249 1.726 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.606 2.153 5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.515 -0.747 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.862 0.330 7.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.785 -0.842 7.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.496 0.824 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.160 -0.219 5.958 1.00 0.00 H new ATOM 94 N ASP A 6 1.819 4.703 1.927 1.00 0.00 N ATOM 95 CA ASP A 6 2.499 5.979 2.069 1.00 0.00 C ATOM 96 C ASP A 6 2.136 6.880 0.887 1.00 0.00 C ATOM 97 O ASP A 6 1.417 6.462 -0.019 1.00 0.00 O ATOM 98 CB ASP A 6 4.018 5.797 2.076 1.00 0.00 C ATOM 99 CG ASP A 6 4.773 6.693 3.059 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.396 6.671 4.251 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.711 7.379 2.598 1.00 0.00 O ATOM 0 H ASP A 6 1.157 4.656 1.152 1.00 0.00 H new ATOM 0 HA ASP A 6 2.185 6.424 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.243 4.756 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.396 5.987 1.071 1.00 0.00 H new ATOM 106 N GLY A 7 2.650 8.101 0.934 1.00 0.00 N ATOM 107 CA GLY A 7 2.390 9.064 -0.121 1.00 0.00 C ATOM 108 C GLY A 7 0.888 9.320 -0.272 1.00 0.00 C ATOM 109 O GLY A 7 0.330 9.142 -1.352 1.00 0.00 O ATOM 0 H GLY A 7 3.246 8.445 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.902 10.000 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.796 8.695 -1.063 1.00 0.00 H new ATOM 113 N GLU A 8 0.278 9.734 0.829 1.00 0.00 N ATOM 114 CA GLU A 8 -1.147 10.017 0.834 1.00 0.00 C ATOM 115 C GLU A 8 -1.892 8.996 -0.028 1.00 0.00 C ATOM 116 O GLU A 8 -2.887 9.330 -0.670 1.00 0.00 O ATOM 117 CB GLU A 8 -1.424 11.444 0.358 1.00 0.00 C ATOM 118 CG GLU A 8 -2.340 12.180 1.338 1.00 0.00 C ATOM 119 CD GLU A 8 -3.799 11.763 1.145 1.00 0.00 C ATOM 120 OE1 GLU A 8 -4.153 10.681 1.663 1.00 0.00 O ATOM 121 OE2 GLU A 8 -4.528 12.533 0.484 1.00 0.00 O ATOM 0 H GLU A 8 0.745 9.880 1.724 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.512 9.934 1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.484 11.986 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.886 11.419 -0.629 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.030 11.967 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.244 13.256 1.193 1.00 0.00 H new ATOM 128 N ALA A 9 -1.384 7.773 -0.013 1.00 0.00 N ATOM 129 CA ALA A 9 -1.990 6.701 -0.785 1.00 0.00 C ATOM 130 C ALA A 9 -1.502 5.354 -0.251 1.00 0.00 C ATOM 131 O ALA A 9 -0.586 5.302 0.570 1.00 0.00 O ATOM 132 CB ALA A 9 -1.663 6.893 -2.269 1.00 0.00 C ATOM 0 H ALA A 9 -0.559 7.500 0.522 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.075 6.722 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.117 6.089 -2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.057 7.852 -2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.582 6.875 -2.409 1.00 0.00 H new ATOM 138 N LEU A 10 -2.134 4.296 -0.737 1.00 0.00 N ATOM 139 CA LEU A 10 -1.776 2.952 -0.318 1.00 0.00 C ATOM 140 C LEU A 10 -2.327 1.944 -1.327 1.00 0.00 C ATOM 141 O LEU A 10 -3.146 2.293 -2.175 1.00 0.00 O ATOM 142 CB LEU A 10 -2.237 2.698 1.119 1.00 0.00 C ATOM 143 CG LEU A 10 -3.722 2.381 1.301 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.596 3.435 0.619 1.00 0.00 C ATOM 145 CD2 LEU A 10 -4.045 0.967 0.812 1.00 0.00 C ATOM 0 H LEU A 10 -2.892 4.343 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.693 2.833 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.657 1.869 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.998 3.577 1.717 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.949 2.414 2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.647 3.185 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.392 4.413 1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.372 3.458 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.107 0.767 0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.797 0.882 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.461 0.243 1.381 1.00 0.00 H new ATOM 157 N LYS A 11 -1.854 0.711 -1.204 1.00 0.00 N ATOM 158 CA LYS A 11 -2.289 -0.350 -2.094 1.00 0.00 C ATOM 159 C LYS A 11 -1.762 -1.690 -1.580 1.00 0.00 C ATOM 160 O LYS A 11 -0.882 -1.727 -0.721 1.00 0.00 O ATOM 161 CB LYS A 11 -1.882 -0.041 -3.536 1.00 0.00 C ATOM 162 CG LYS A 11 -2.601 -0.965 -4.520 1.00 0.00 C ATOM 163 CD LYS A 11 -2.886 -0.245 -5.840 1.00 0.00 C ATOM 164 CE LYS A 11 -3.707 -1.129 -6.781 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.335 -0.313 -7.844 1.00 0.00 N ATOM 0 H LYS A 11 -1.173 0.425 -0.500 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.377 -0.417 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.117 0.998 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.804 -0.156 -3.646 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.990 -1.848 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.537 -1.312 -4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.425 0.682 -5.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.946 0.028 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.065 -1.888 -7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.476 -1.655 -6.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.888 -0.929 -8.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.963 0.395 -7.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.596 0.169 -8.394 1.00 0.00 H new ATOM 179 N TYR A 12 -2.321 -2.760 -2.128 1.00 0.00 N ATOM 180 CA TYR A 12 -1.917 -4.100 -1.735 1.00 0.00 C ATOM 181 C TYR A 12 -2.445 -5.143 -2.721 1.00 0.00 C ATOM 182 O TYR A 12 -3.565 -5.024 -3.215 1.00 0.00 O ATOM 183 CB TYR A 12 -2.549 -4.345 -0.364 1.00 0.00 C ATOM 184 CG TYR A 12 -2.283 -5.742 0.203 1.00 0.00 C ATOM 185 CD1 TYR A 12 -2.924 -6.838 -0.338 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.404 -5.905 1.254 1.00 0.00 C ATOM 187 CE1 TYR A 12 -2.674 -8.153 0.195 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.155 -7.220 1.786 1.00 0.00 C ATOM 189 CZ TYR A 12 -1.803 -8.279 1.230 1.00 0.00 C ATOM 190 OH TYR A 12 -1.567 -9.520 1.733 1.00 0.00 O ATOM 0 H TYR A 12 -3.050 -2.726 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.830 -4.183 -1.715 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.171 -3.601 0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.626 -4.193 -0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.612 -6.710 -1.160 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.903 -5.047 1.677 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.168 -9.019 -0.219 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.469 -7.362 2.608 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.922 -9.458 2.468 1.00 0.00 H new HETATM 200 N DCY A 13 -1.614 -6.142 -2.978 1.00 0.00 N HETATM 201 CA DCY A 13 -1.984 -7.206 -3.896 1.00 0.00 C HETATM 202 C DCY A 13 -1.937 -6.649 -5.321 1.00 0.00 C HETATM 203 O DCY A 13 -2.765 -7.004 -6.158 1.00 0.00 O HETATM 204 CB DCY A 13 -1.084 -8.433 -3.733 1.00 0.00 C HETATM 205 SG DCY A 13 -1.000 -9.103 -2.033 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.439 -9.218 -4.401 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.076 -8.172 -4.056 1.00 0.00 H new HETATM 0 HA DCY A 13 -2.995 -7.547 -3.673 1.00 0.00 H new TER 210 DCY A 13