USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -46:sc= 0.192 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0218 (180deg=-0.349) USER MOD Single : A 13 SER OG : rot -103:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.332 -0.019 2.788 1.00 0.00 N ATOM 31 CA THR A 3 -7.912 0.306 3.112 1.00 0.00 C ATOM 32 C THR A 3 -7.011 -0.055 1.930 1.00 0.00 C ATOM 33 O THR A 3 -5.964 -0.648 2.095 1.00 0.00 O ATOM 34 CB THR A 3 -7.571 -0.552 4.332 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.737 -1.926 4.005 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.494 -0.186 5.494 1.00 0.00 C ATOM 0 HA THR A 3 -7.766 1.367 3.313 1.00 0.00 H new ATOM 0 HB THR A 3 -6.537 -0.370 4.625 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.589 -2.050 3.537 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.248 -0.799 6.361 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.363 0.867 5.745 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.530 -0.364 5.206 1.00 0.00 H new ATOM 44 N LEU A 4 -7.414 0.300 0.740 1.00 0.00 N ATOM 45 CA LEU A 4 -6.584 -0.018 -0.454 1.00 0.00 C ATOM 46 C LEU A 4 -5.265 0.745 -0.390 1.00 0.00 C ATOM 47 O LEU A 4 -4.200 0.164 -0.467 1.00 0.00 O ATOM 48 CB LEU A 4 -7.415 0.434 -1.657 1.00 0.00 C ATOM 49 CG LEU A 4 -8.147 -0.769 -2.257 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.584 -0.807 -1.736 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.162 -0.646 -3.783 1.00 0.00 C ATOM 0 H LEU A 4 -8.283 0.797 0.544 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.336 -1.078 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.134 1.194 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.769 0.891 -2.407 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.633 -1.686 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.104 -1.664 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.575 -0.894 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.099 0.110 -2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.683 -1.502 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.676 0.272 -4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.138 -0.620 -4.156 1.00 0.00 H new ATOM 63 N GLU A 5 -5.317 2.042 -0.236 1.00 0.00 N ATOM 64 CA GLU A 5 -4.050 2.823 -0.155 1.00 0.00 C ATOM 65 C GLU A 5 -3.201 2.285 0.990 1.00 0.00 C ATOM 66 O GLU A 5 -1.995 2.181 0.888 1.00 0.00 O ATOM 67 CB GLU A 5 -4.472 4.269 0.104 1.00 0.00 C ATOM 68 CG GLU A 5 -4.427 5.059 -1.206 1.00 0.00 C ATOM 69 CD GLU A 5 -5.539 6.110 -1.209 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.673 5.744 -1.470 1.00 0.00 O ATOM 71 OE2 GLU A 5 -5.238 7.264 -0.949 1.00 0.00 O ATOM 0 H GLU A 5 -6.175 2.590 -0.163 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.453 2.751 -1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.478 4.296 0.522 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.809 4.726 0.839 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.456 5.542 -1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.548 4.385 -2.054 1.00 0.00 H new ATOM 78 N LYS A 6 -3.829 1.907 2.067 1.00 0.00 N ATOM 79 CA LYS A 6 -3.064 1.336 3.204 1.00 0.00 C ATOM 80 C LYS A 6 -2.422 0.016 2.762 1.00 0.00 C ATOM 81 O LYS A 6 -1.557 -0.518 3.428 1.00 0.00 O ATOM 82 CB LYS A 6 -4.099 1.093 4.306 1.00 0.00 C ATOM 83 CG LYS A 6 -3.926 2.137 5.415 1.00 0.00 C ATOM 84 CD LYS A 6 -3.305 1.480 6.649 1.00 0.00 C ATOM 85 CE LYS A 6 -2.610 2.544 7.502 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.942 2.185 8.909 1.00 0.00 N ATOM 0 H LYS A 6 -4.837 1.969 2.207 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.266 1.993 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.106 1.151 3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.980 0.090 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.291 2.951 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.891 2.574 5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.076 0.978 7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.588 0.717 6.345 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.533 2.540 7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.967 3.544 7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.500 2.870 9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.974 2.203 9.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.584 1.231 9.118 1.00 0.00 H new ATOM 100 N LEU A 7 -2.840 -0.510 1.634 1.00 0.00 N ATOM 101 CA LEU A 7 -2.262 -1.782 1.143 1.00 0.00 C ATOM 102 C LEU A 7 -1.252 -1.492 0.023 1.00 0.00 C ATOM 103 O LEU A 7 -0.301 -2.221 -0.174 1.00 0.00 O ATOM 104 CB LEU A 7 -3.478 -2.595 0.651 1.00 0.00 C ATOM 105 CG LEU A 7 -3.560 -2.612 -0.880 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.592 -3.657 -1.437 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.989 -2.964 -1.310 1.00 0.00 C ATOM 0 H LEU A 7 -3.560 -0.104 1.037 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.710 -2.335 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.409 -3.617 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.393 -2.167 1.061 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.292 -1.628 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.653 -3.666 -2.525 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.575 -3.410 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.857 -4.641 -1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.049 -2.976 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.254 -3.947 -0.921 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.681 -2.219 -0.917 1.00 0.00 H new ATOM 119 N MET A 8 -1.457 -0.425 -0.706 1.00 0.00 N ATOM 120 CA MET A 8 -0.521 -0.073 -1.807 1.00 0.00 C ATOM 121 C MET A 8 0.682 0.683 -1.247 1.00 0.00 C ATOM 122 O MET A 8 1.803 0.487 -1.675 1.00 0.00 O ATOM 123 CB MET A 8 -1.330 0.822 -2.746 1.00 0.00 C ATOM 124 CG MET A 8 -0.498 1.145 -3.990 1.00 0.00 C ATOM 125 SD MET A 8 -1.071 2.704 -4.712 1.00 0.00 S ATOM 126 CE MET A 8 -0.012 2.678 -6.180 1.00 0.00 C ATOM 0 H MET A 8 -2.238 0.219 -0.582 1.00 0.00 H new ATOM 0 HA MET A 8 -0.134 -0.953 -2.321 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.255 0.322 -3.034 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.611 1.743 -2.235 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.557 1.220 -3.726 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.587 0.340 -4.719 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.203 3.566 -6.782 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.034 2.665 -5.874 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.228 1.787 -6.769 1.00 0.00 H new ATOM 136 N LYS A 9 0.459 1.545 -0.290 1.00 0.00 N ATOM 137 CA LYS A 9 1.593 2.312 0.306 1.00 0.00 C ATOM 138 C LYS A 9 2.703 1.350 0.741 1.00 0.00 C ATOM 139 O LYS A 9 3.859 1.708 0.791 1.00 0.00 O ATOM 140 CB LYS A 9 1.000 3.034 1.518 1.00 0.00 C ATOM 141 CG LYS A 9 0.924 4.537 1.235 1.00 0.00 C ATOM 142 CD LYS A 9 -0.240 4.825 0.280 1.00 0.00 C ATOM 143 CE LYS A 9 0.306 5.201 -1.098 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.887 5.229 -1.989 1.00 0.00 N ATOM 0 H LYS A 9 -0.459 1.751 0.105 1.00 0.00 H new ATOM 0 HA LYS A 9 2.035 3.013 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.006 2.644 1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.614 2.850 2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.787 5.086 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.860 4.882 0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.883 3.949 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.853 5.636 0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.804 6.170 -1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.040 4.473 -1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.584 5.124 -2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.526 4.448 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.385 6.135 -1.874 1.00 0.00 H new ATOM 158 N ALA A 10 2.357 0.129 1.052 1.00 0.00 N ATOM 159 CA ALA A 10 3.389 -0.855 1.479 1.00 0.00 C ATOM 160 C ALA A 10 4.182 -1.347 0.271 1.00 0.00 C ATOM 161 O ALA A 10 5.327 -1.728 0.388 1.00 0.00 O ATOM 162 CB ALA A 10 2.607 -2.008 2.111 1.00 0.00 C ATOM 0 H ALA A 10 1.402 -0.228 1.028 1.00 0.00 H new ATOM 0 HA ALA A 10 4.106 -0.421 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.302 -2.776 2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.033 -1.636 2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.928 -2.435 1.373 1.00 0.00 H new ATOM 168 N PHE A 11 3.589 -1.342 -0.888 1.00 0.00 N ATOM 169 CA PHE A 11 4.326 -1.807 -2.093 1.00 0.00 C ATOM 170 C PHE A 11 5.253 -0.696 -2.589 1.00 0.00 C ATOM 171 O PHE A 11 6.042 -0.887 -3.495 1.00 0.00 O ATOM 172 CB PHE A 11 3.239 -2.119 -3.122 1.00 0.00 C ATOM 173 CG PHE A 11 2.259 -3.143 -2.572 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.541 -3.849 -1.389 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.057 -3.378 -3.249 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.625 -4.783 -0.894 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.142 -4.313 -2.752 1.00 0.00 C ATOM 178 CZ PHE A 11 0.425 -5.015 -1.575 1.00 0.00 C ATOM 0 H PHE A 11 2.630 -1.037 -1.053 1.00 0.00 H new ATOM 0 HA PHE A 11 4.952 -2.678 -1.898 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.708 -1.205 -3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.695 -2.498 -4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.466 -3.670 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.835 -2.837 -4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.844 -5.325 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.784 -4.493 -3.278 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.283 -5.736 -1.192 1.00 0.00 H new ATOM 188 N GLU A 12 5.162 0.466 -1.997 1.00 0.00 N ATOM 189 CA GLU A 12 6.032 1.599 -2.421 1.00 0.00 C ATOM 190 C GLU A 12 6.795 2.164 -1.218 1.00 0.00 C ATOM 191 O GLU A 12 7.958 2.505 -1.312 1.00 0.00 O ATOM 192 CB GLU A 12 5.064 2.647 -2.967 1.00 0.00 C ATOM 193 CG GLU A 12 5.214 2.746 -4.487 1.00 0.00 C ATOM 194 CD GLU A 12 4.400 3.933 -5.004 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.183 3.841 -4.995 1.00 0.00 O ATOM 196 OE2 GLU A 12 5.007 4.915 -5.399 1.00 0.00 O ATOM 0 H GLU A 12 4.519 0.678 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 12 6.776 1.295 -3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.039 2.379 -2.710 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.265 3.615 -2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.264 2.869 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.872 1.824 -4.958 1.00 0.00 H new ATOM 203 N SER A 13 6.141 2.278 -0.093 1.00 0.00 N ATOM 204 CA SER A 13 6.816 2.834 1.113 1.00 0.00 C ATOM 205 C SER A 13 7.770 1.807 1.718 1.00 0.00 C ATOM 206 O SER A 13 8.757 2.154 2.335 1.00 0.00 O ATOM 207 CB SER A 13 5.690 3.168 2.093 1.00 0.00 C ATOM 208 OG SER A 13 5.296 1.988 2.782 1.00 0.00 O ATOM 0 H SER A 13 5.166 2.009 0.042 1.00 0.00 H new ATOM 0 HA SER A 13 7.415 3.712 0.872 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.025 3.923 2.805 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.840 3.590 1.557 1.00 0.00 H new ATOM 0 HG SER A 13 4.456 1.654 2.404 1.00 0.00 H new