USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0.142 USER MOD Set 1.2: A 5 SER OG : rot 86:sc= 0.548 USER MOD Single : A 1 SER N :NH3+ -109:sc= 0.109 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.491 -8.184 3.037 1.00 0.00 N ATOM 2 CA SER A 1 -2.801 -7.022 2.163 1.00 0.00 C ATOM 3 C SER A 1 -2.057 -5.771 2.622 1.00 0.00 C ATOM 4 O SER A 1 -1.455 -5.754 3.696 1.00 0.00 O ATOM 5 CB SER A 1 -4.312 -6.779 2.195 1.00 0.00 C ATOM 6 OG SER A 1 -4.695 -6.096 3.377 1.00 0.00 O ATOM 0 H1 SER A 1 -1.898 -8.862 2.516 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.981 -7.856 3.882 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.376 -8.648 3.325 1.00 0.00 H new ATOM 0 HA SER A 1 -2.476 -7.242 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.608 -6.196 1.323 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.838 -7.732 2.135 1.00 0.00 H new ATOM 0 HG SER A 1 -5.664 -5.952 3.372 1.00 0.00 H new ATOM 14 N CYS A 2 -2.104 -4.727 1.801 1.00 0.00 N ATOM 15 CA CYS A 2 -1.435 -3.471 2.122 1.00 0.00 C ATOM 16 C CYS A 2 -2.434 -2.433 2.620 1.00 0.00 C ATOM 17 O CYS A 2 -3.506 -2.259 2.038 1.00 0.00 O ATOM 18 CB CYS A 2 -0.693 -2.937 0.896 1.00 0.00 C ATOM 19 SG CYS A 2 0.408 -4.153 0.103 1.00 0.00 S ATOM 0 H CYS A 2 -2.598 -4.726 0.909 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.715 -3.665 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.424 -2.593 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.104 -2.068 1.191 1.00 0.00 H new ATOM 24 N THR A 3 -2.077 -1.743 3.699 1.00 0.00 N ATOM 25 CA THR A 3 -2.943 -0.720 4.272 1.00 0.00 C ATOM 26 C THR A 3 -3.151 0.430 3.293 1.00 0.00 C ATOM 27 O THR A 3 -2.413 0.569 2.318 1.00 0.00 O ATOM 28 CB THR A 3 -2.347 -0.189 5.578 1.00 0.00 C ATOM 29 OG1 THR A 3 -0.944 -0.026 5.460 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.607 -1.091 6.765 1.00 0.00 C ATOM 0 H THR A 3 -1.194 -1.874 4.193 1.00 0.00 H new ATOM 0 HA THR A 3 -3.911 -1.176 4.480 1.00 0.00 H new ATOM 0 HB THR A 3 -2.842 0.766 5.754 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.582 0.316 6.304 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.158 -0.656 7.658 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.682 -1.196 6.914 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.169 -2.072 6.580 1.00 0.00 H new ATOM 38 N LYS A 4 -4.159 1.253 3.561 1.00 0.00 N ATOM 39 CA LYS A 4 -4.464 2.393 2.702 1.00 0.00 C ATOM 40 C LYS A 4 -3.879 3.677 3.281 1.00 0.00 C ATOM 41 O LYS A 4 -4.488 4.743 3.196 1.00 0.00 O ATOM 42 CB LYS A 4 -5.977 2.538 2.531 1.00 0.00 C ATOM 43 CG LYS A 4 -6.547 1.682 1.412 1.00 0.00 C ATOM 44 CD LYS A 4 -6.858 0.274 1.892 1.00 0.00 C ATOM 45 CE LYS A 4 -7.884 -0.405 0.999 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.278 -0.118 1.434 1.00 0.00 N ATOM 0 H LYS A 4 -4.778 1.153 4.365 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.012 2.216 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.467 2.271 3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.214 3.584 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.455 2.145 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.835 1.638 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.942 -0.316 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.232 0.312 2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.749 -0.069 -0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.716 -1.482 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.946 -0.600 0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.416 -0.461 2.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.448 0.908 1.402 1.00 0.00 H new ATOM 60 N SER A 5 -2.693 3.567 3.871 1.00 0.00 N ATOM 61 CA SER A 5 -2.026 4.719 4.466 1.00 0.00 C ATOM 62 C SER A 5 -1.152 5.432 3.438 1.00 0.00 C ATOM 63 O SER A 5 -0.884 4.903 2.360 1.00 0.00 O ATOM 64 CB SER A 5 -1.177 4.282 5.660 1.00 0.00 C ATOM 65 OG SER A 5 -0.064 3.510 5.242 1.00 0.00 O ATOM 0 H SER A 5 -2.174 2.692 3.950 1.00 0.00 H new ATOM 0 HA SER A 5 -2.792 5.414 4.809 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.830 5.161 6.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.788 3.700 6.350 1.00 0.00 H new ATOM 0 HG SER A 5 0.679 4.106 5.010 1.00 0.00 H new ATOM 71 N ILE A 6 -0.714 6.640 3.781 1.00 0.00 N ATOM 72 CA ILE A 6 0.128 7.432 2.892 1.00 0.00 C ATOM 73 C ILE A 6 1.450 7.810 3.572 1.00 0.00 C ATOM 74 O ILE A 6 1.477 8.721 4.399 1.00 0.00 O ATOM 75 CB ILE A 6 -0.590 8.723 2.452 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.005 8.406 1.961 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.209 9.431 1.367 1.00 0.00 C ATOM 78 CD1 ILE A 6 -3.072 8.625 3.011 1.00 0.00 C ATOM 0 H ILE A 6 -0.929 7.092 4.670 1.00 0.00 H new ATOM 0 HA ILE A 6 0.335 6.815 2.017 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.666 9.389 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.228 9.027 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.042 7.369 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.311 10.341 1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.196 9.687 1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.315 8.773 0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.049 8.381 2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.874 7.984 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.063 9.668 3.327 1.00 0.00 H new ATOM 90 N PRO A 7 2.575 7.124 3.247 1.00 0.00 N ATOM 91 CA PRO A 7 2.621 6.024 2.268 1.00 0.00 C ATOM 92 C PRO A 7 1.988 4.739 2.804 1.00 0.00 C ATOM 93 O PRO A 7 1.815 4.586 4.013 1.00 0.00 O ATOM 94 CB PRO A 7 4.118 5.824 2.035 1.00 0.00 C ATOM 95 CG PRO A 7 4.756 6.265 3.304 1.00 0.00 C ATOM 96 CD PRO A 7 3.905 7.390 3.828 1.00 0.00 C ATOM 0 HA PRO A 7 2.060 6.259 1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.350 4.782 1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.470 6.413 1.188 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.804 5.446 4.021 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.779 6.598 3.131 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.872 7.393 4.918 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.290 8.361 3.518 1.00 0.00 H new ATOM 104 N PRO A 8 1.631 3.791 1.911 1.00 0.00 N ATOM 105 CA PRO A 8 1.016 2.524 2.317 1.00 0.00 C ATOM 106 C PRO A 8 2.032 1.542 2.890 1.00 0.00 C ATOM 107 O PRO A 8 3.227 1.634 2.607 1.00 0.00 O ATOM 108 CB PRO A 8 0.435 1.988 1.010 1.00 0.00 C ATOM 109 CG PRO A 8 1.333 2.529 -0.047 1.00 0.00 C ATOM 110 CD PRO A 8 1.795 3.876 0.444 1.00 0.00 C ATOM 0 HA PRO A 8 0.279 2.660 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.421 0.898 0.999 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.593 2.321 0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.180 1.864 -0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.806 2.621 -0.997 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.832 4.069 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.197 4.683 0.021 1.00 0.00 H new ATOM 118 N GLN A 9 1.550 0.601 3.696 1.00 0.00 N ATOM 119 CA GLN A 9 2.416 -0.401 4.308 1.00 0.00 C ATOM 120 C GLN A 9 1.891 -1.807 4.040 1.00 0.00 C ATOM 121 O GLN A 9 0.734 -2.113 4.325 1.00 0.00 O ATOM 122 CB GLN A 9 2.520 -0.163 5.816 1.00 0.00 C ATOM 123 CG GLN A 9 3.659 0.766 6.207 1.00 0.00 C ATOM 124 CD GLN A 9 3.654 1.103 7.686 1.00 0.00 C ATOM 125 OE1 GLN A 9 3.179 0.323 8.511 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.186 2.271 8.028 1.00 0.00 N ATOM 0 H GLN A 9 0.564 0.511 3.941 1.00 0.00 H new ATOM 0 HA GLN A 9 3.407 -0.310 3.863 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.580 0.256 6.175 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.654 -1.121 6.318 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.609 0.299 5.948 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.587 1.687 5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.569 2.887 7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.212 2.552 9.008 1.00 0.00 H new ATOM 135 N CYS A 10 2.750 -2.659 3.491 1.00 0.00 N ATOM 136 CA CYS A 10 2.373 -4.033 3.184 1.00 0.00 C ATOM 137 C CYS A 10 2.901 -4.992 4.245 1.00 0.00 C ATOM 138 O CYS A 10 4.036 -4.864 4.702 1.00 0.00 O ATOM 139 CB CYS A 10 2.903 -4.435 1.807 1.00 0.00 C ATOM 140 SG CYS A 10 2.268 -3.413 0.438 1.00 0.00 S ATOM 0 H CYS A 10 3.712 -2.422 3.250 1.00 0.00 H new ATOM 0 HA CYS A 10 1.285 -4.091 3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.991 -4.375 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.643 -5.477 1.619 1.00 0.00 H new ATOM 145 N TYR A 11 2.069 -5.953 4.632 1.00 0.00 N ATOM 146 CA TYR A 11 2.449 -6.935 5.640 1.00 0.00 C ATOM 147 C TYR A 11 2.936 -8.226 4.988 1.00 0.00 C ATOM 148 O TYR A 11 3.189 -9.201 5.725 1.00 0.00 O ATOM 149 CB TYR A 11 1.266 -7.230 6.565 1.00 0.00 C ATOM 150 CG TYR A 11 1.151 -6.274 7.732 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.387 -4.913 7.569 1.00 0.00 C ATOM 152 CD2 TYR A 11 0.807 -6.733 8.998 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.284 -4.039 8.634 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.701 -5.864 10.067 1.00 0.00 C ATOM 155 CZ TYR A 11 0.941 -4.519 9.880 1.00 0.00 C ATOM 156 OH TYR A 11 0.836 -3.651 10.943 1.00 0.00 O ATOM 157 OXT TYR A 11 3.059 -8.250 3.746 1.00 0.00 O ATOM 0 H TYR A 11 1.126 -6.073 4.262 1.00 0.00 H new ATOM 0 HA TYR A 11 3.266 -6.518 6.228 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.344 -7.192 5.984 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.360 -8.246 6.948 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.655 -4.533 6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.620 -7.786 9.149 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.471 -2.985 8.491 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.431 -6.236 11.044 1.00 0.00 H new ATOM 0 HH TYR A 11 0.585 -4.149 11.749 1.00 0.00 H new TER 167 TYR A 11