USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 116:sc= 0.0204 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 35:sc= 0.137 USER MOD Single : A 13 THR OG1 : rot 112:sc= 0.0644 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.696 12.186 0.533 1.00 0.00 C HETATM 2 O ACE A 1 3.140 12.824 -0.363 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.297 12.393 1.991 1.00 0.00 C HETATM 0 H1 ACE A 1 2.937 11.452 2.407 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.162 12.734 2.560 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.506 13.141 2.049 1.00 0.00 H new ATOM 7 N ILE A 2 4.665 11.284 0.327 1.00 0.00 N ATOM 8 CA ILE A 2 5.192 10.938 -1.032 1.00 0.00 C ATOM 9 C ILE A 2 4.518 9.648 -1.603 1.00 0.00 C ATOM 10 O ILE A 2 3.915 9.713 -2.679 1.00 0.00 O ATOM 11 CB ILE A 2 6.764 10.962 -1.124 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.522 10.074 -0.087 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.295 12.419 -1.099 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.001 9.799 -0.406 1.00 0.00 C ATOM 0 H ILE A 2 5.114 10.767 1.083 1.00 0.00 H new ATOM 0 HA ILE A 2 4.893 11.742 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 2 6.986 10.499 -2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.462 10.555 0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.003 9.119 -0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.383 12.411 -1.164 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.885 12.970 -1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.990 12.901 -0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.432 9.174 0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.077 9.285 -1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.544 10.743 -0.457 1.00 0.00 H new ATOM 26 N TRP A 3 4.602 8.498 -0.904 1.00 0.00 N ATOM 27 CA TRP A 3 3.986 7.219 -1.354 1.00 0.00 C ATOM 28 C TRP A 3 2.442 7.138 -1.122 1.00 0.00 C ATOM 29 O TRP A 3 1.714 6.812 -2.065 1.00 0.00 O ATOM 30 CB TRP A 3 4.770 6.039 -0.706 1.00 0.00 C ATOM 31 CG TRP A 3 4.351 4.636 -1.176 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.432 4.162 -2.503 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.766 3.609 -0.452 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.911 2.863 -2.630 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.502 2.541 -1.348 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.418 3.494 0.921 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.892 1.357 -0.880 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.815 2.314 1.358 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.560 1.263 0.472 1.00 0.00 C ATOM 0 H TRP A 3 5.095 8.423 -0.014 1.00 0.00 H new ATOM 0 HA TRP A 3 4.074 7.157 -2.439 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.832 6.172 -0.914 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.648 6.094 0.376 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.845 4.730 -3.323 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.849 2.290 -3.472 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.616 4.301 1.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.686 0.540 -1.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.541 2.211 2.398 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.097 0.360 0.841 1.00 0.00 H new ATOM 50 N GLY A 4 1.955 7.387 0.111 1.00 0.00 N ATOM 51 CA GLY A 4 0.511 7.318 0.429 1.00 0.00 C ATOM 52 C GLY A 4 0.064 5.908 0.862 1.00 0.00 C ATOM 53 O GLY A 4 0.145 5.569 2.046 1.00 0.00 O ATOM 0 H GLY A 4 2.542 7.639 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.284 8.027 1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.064 7.625 -0.445 1.00 0.00 H new ATOM 57 N ASP A 5 -0.419 5.107 -0.105 1.00 0.00 N ATOM 58 CA ASP A 5 -0.902 3.717 0.143 1.00 0.00 C ATOM 59 C ASP A 5 -0.595 2.788 -1.093 1.00 0.00 C ATOM 60 O ASP A 5 -0.170 3.255 -2.157 1.00 0.00 O ATOM 61 CB ASP A 5 -2.421 3.818 0.508 1.00 0.00 C ATOM 62 CG ASP A 5 -3.116 2.537 1.007 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.943 1.967 0.290 1.00 0.00 O ATOM 0 H ASP A 5 -0.490 5.395 -1.081 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.378 3.246 0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.533 4.583 1.276 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.957 4.171 -0.373 1.00 0.00 H new ATOM 68 N SER A 6 -0.810 1.457 -0.964 1.00 0.00 N ATOM 69 CA SER A 6 -0.562 0.478 -2.058 1.00 0.00 C ATOM 70 C SER A 6 -1.691 0.429 -3.135 1.00 0.00 C ATOM 71 O SER A 6 -1.399 0.652 -4.313 1.00 0.00 O ATOM 72 CB SER A 6 -0.277 -0.904 -1.420 1.00 0.00 C ATOM 73 OG SER A 6 0.134 -1.847 -2.405 1.00 0.00 O ATOM 0 H SER A 6 -1.158 1.030 -0.105 1.00 0.00 H new ATOM 0 HA SER A 6 0.310 0.807 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.499 -0.805 -0.661 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.172 -1.267 -0.915 1.00 0.00 H new ATOM 0 HG SER A 6 1.054 -2.132 -2.222 1.00 0.00 H new ATOM 79 N GLY A 7 -2.949 0.124 -2.752 1.00 0.00 N ATOM 80 CA GLY A 7 -4.088 0.042 -3.700 1.00 0.00 C ATOM 81 C GLY A 7 -4.297 -1.361 -4.311 1.00 0.00 C ATOM 82 O GLY A 7 -4.127 -1.540 -5.519 1.00 0.00 O ATOM 0 H GLY A 7 -3.206 -0.072 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.000 0.341 -3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.929 0.758 -4.506 1.00 0.00 H new ATOM 86 N LYS A 8 -4.668 -2.341 -3.466 1.00 0.00 N ATOM 87 CA LYS A 8 -4.913 -3.749 -3.887 1.00 0.00 C ATOM 88 C LYS A 8 -5.834 -4.417 -2.817 1.00 0.00 C ATOM 89 O LYS A 8 -7.007 -4.671 -3.102 1.00 0.00 O ATOM 90 CB LYS A 8 -3.580 -4.505 -4.186 1.00 0.00 C ATOM 91 CG LYS A 8 -3.758 -5.917 -4.786 1.00 0.00 C ATOM 92 CD LYS A 8 -2.414 -6.609 -5.088 1.00 0.00 C ATOM 93 CE LYS A 8 -2.597 -8.015 -5.687 1.00 0.00 C ATOM 94 NZ LYS A 8 -1.290 -8.646 -5.967 1.00 0.00 N ATOM 0 H LYS A 8 -4.809 -2.187 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.439 -3.790 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.985 -3.905 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.010 -4.588 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.331 -6.532 -4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.340 -5.846 -5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.840 -5.994 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.832 -6.682 -4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.165 -8.638 -4.996 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.178 -7.949 -6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.441 -9.593 -6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.760 -8.061 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.748 -8.728 -5.083 1.00 0.00 H new ATOM 108 N LEU A 9 -5.301 -4.706 -1.611 1.00 0.00 N ATOM 109 CA LEU A 9 -6.061 -5.323 -0.492 1.00 0.00 C ATOM 110 C LEU A 9 -5.686 -4.528 0.795 1.00 0.00 C ATOM 111 O LEU A 9 -6.478 -3.685 1.228 1.00 0.00 O ATOM 112 CB LEU A 9 -5.834 -6.866 -0.466 1.00 0.00 C ATOM 113 CG LEU A 9 -6.613 -7.670 0.612 1.00 0.00 C ATOM 114 CD1 LEU A 9 -8.140 -7.653 0.394 1.00 0.00 C ATOM 115 CD2 LEU A 9 -6.112 -9.126 0.666 1.00 0.00 C ATOM 0 H LEU A 9 -4.325 -4.518 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.143 -5.246 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.099 -7.265 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.769 -7.051 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.419 -7.175 1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.626 -8.232 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.501 -6.625 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.374 -8.090 -0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.668 -9.674 1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.262 -9.599 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.051 -9.137 0.915 1.00 0.00 H new ATOM 127 N ILE A 10 -4.498 -4.775 1.389 1.00 0.00 N ATOM 128 CA ILE A 10 -4.016 -4.057 2.604 1.00 0.00 C ATOM 129 C ILE A 10 -3.067 -2.905 2.137 1.00 0.00 C ATOM 130 O ILE A 10 -2.102 -3.133 1.397 1.00 0.00 O ATOM 131 CB ILE A 10 -3.413 -5.060 3.655 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.161 -4.435 5.060 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.124 -5.789 3.199 1.00 0.00 C ATOM 134 CD1 ILE A 10 -4.423 -4.039 5.845 1.00 0.00 C ATOM 0 H ILE A 10 -3.842 -5.476 1.045 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.834 -3.588 3.150 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.209 -5.801 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.591 -5.146 5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.538 -3.549 4.938 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.785 -6.458 3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.332 -6.368 2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.347 -5.055 2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.135 -3.615 6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.988 -3.300 5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.042 -4.921 6.008 1.00 0.00 H new HETATM 146 N SET A 11 -3.343 -1.667 2.591 1.00 0.00 N HETATM 147 CA SET A 11 -2.542 -0.461 2.224 1.00 0.00 C HETATM 148 CB SET A 11 -1.028 -0.460 2.600 1.00 0.00 C HETATM 149 OG SET A 11 -0.253 0.144 1.854 1.00 0.00 O HETATM 150 NT SET A 11 -2.766 2.097 2.225 1.00 0.00 N HETATM 151 C SET A 11 -3.271 0.797 2.772 1.00 0.00 C HETATM 0 HA SET A 11 -2.497 -0.465 1.135 1.00 0.00 H new HETATM 0 H SET A 11 -1.957 2.680 2.439 1.00 0.00 H new ATOM 157 N THR A 12 -0.601 -1.094 3.713 1.00 0.00 N ATOM 158 CA THR A 12 0.837 -1.137 4.112 1.00 0.00 C ATOM 159 C THR A 12 1.556 -2.319 3.374 1.00 0.00 C ATOM 160 O THR A 12 1.902 -3.343 3.971 1.00 0.00 O ATOM 161 CB THR A 12 0.950 -1.162 5.669 1.00 0.00 C ATOM 162 OG1 THR A 12 0.214 -0.085 6.247 1.00 0.00 O ATOM 163 CG2 THR A 12 2.389 -1.031 6.199 1.00 0.00 C ATOM 0 HA THR A 12 1.363 -0.236 3.797 1.00 0.00 H new ATOM 0 HB THR A 12 0.555 -2.138 5.951 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.588 0.087 5.712 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.379 -1.057 7.289 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.992 -1.857 5.821 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.816 -0.086 5.863 1.00 0.00 H new ATOM 171 N THR A 13 1.757 -2.149 2.053 1.00 0.00 N ATOM 172 CA THR A 13 2.436 -3.152 1.182 1.00 0.00 C ATOM 173 C THR A 13 3.360 -2.350 0.215 1.00 0.00 C ATOM 174 O THR A 13 2.965 -2.017 -0.907 1.00 0.00 O ATOM 175 CB THR A 13 1.398 -4.068 0.457 1.00 0.00 C ATOM 176 OG1 THR A 13 0.566 -4.722 1.408 1.00 0.00 O ATOM 177 CG2 THR A 13 2.025 -5.176 -0.407 1.00 0.00 C ATOM 0 H THR A 13 1.456 -1.314 1.550 1.00 0.00 H new ATOM 0 HA THR A 13 3.045 -3.846 1.760 1.00 0.00 H new ATOM 0 HB THR A 13 0.843 -3.392 -0.193 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.346 -4.369 1.342 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.235 -5.764 -0.874 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.647 -4.726 -1.181 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.638 -5.824 0.220 1.00 0.00 H new ATOM 185 N ALA A 14 4.597 -2.049 0.658 1.00 0.00 N ATOM 186 CA ALA A 14 5.580 -1.285 -0.150 1.00 0.00 C ATOM 187 C ALA A 14 6.520 -2.254 -0.901 1.00 0.00 C ATOM 188 O ALA A 14 7.598 -2.656 -0.461 1.00 0.00 O ATOM 189 CB ALA A 14 6.322 -0.303 0.775 1.00 0.00 C ATOM 190 OXT ALA A 14 6.003 -2.628 -2.115 1.00 0.00 O ATOM 0 H ALA A 14 4.945 -2.324 1.577 1.00 0.00 H new ATOM 0 HA ALA A 14 5.080 -0.696 -0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.048 0.266 0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.605 0.381 1.230 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.839 -0.859 1.557 1.00 0.00 H new TER 197 ALA A 14