USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 39:sc= 0.349 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 41:sc= 0.315 USER MOD Single : A 13 THR OG1 : rot 175:sc= 0.477 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.198 0.115 2.545 1.00 0.00 C HETATM 2 O ACE A 1 -8.471 0.982 1.711 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.252 -0.363 3.538 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.416 -1.433 3.408 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.909 -0.170 4.554 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.186 0.171 3.363 1.00 0.00 H new ATOM 7 N ILE A 2 -7.002 -0.480 2.645 1.00 0.00 N ATOM 8 CA ILE A 2 -5.846 -0.147 1.760 1.00 0.00 C ATOM 9 C ILE A 2 -5.909 -1.000 0.451 1.00 0.00 C ATOM 10 O ILE A 2 -5.549 -2.178 0.426 1.00 0.00 O ATOM 11 CB ILE A 2 -4.463 -0.207 2.516 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.196 -1.355 3.544 1.00 0.00 C ATOM 13 CG2 ILE A 2 -4.176 1.135 3.236 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.313 -2.797 3.035 1.00 0.00 C ATOM 0 H ILE A 2 -6.795 -1.204 3.333 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.927 0.897 1.456 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.791 -0.426 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.192 -1.220 3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.892 -1.233 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.218 1.074 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.143 1.941 2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.966 1.335 3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.103 -3.489 3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.323 -2.971 2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.597 -2.958 2.229 1.00 0.00 H new ATOM 26 N TRP A 3 -6.396 -0.383 -0.641 1.00 0.00 N ATOM 27 CA TRP A 3 -6.543 -1.048 -1.967 1.00 0.00 C ATOM 28 C TRP A 3 -5.910 -0.184 -3.088 1.00 0.00 C ATOM 29 O TRP A 3 -6.007 1.049 -3.112 1.00 0.00 O ATOM 30 CB TRP A 3 -8.032 -1.369 -2.283 1.00 0.00 C ATOM 31 CG TRP A 3 -8.552 -2.619 -1.564 1.00 0.00 C ATOM 32 CD1 TRP A 3 -9.012 -2.652 -0.238 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.583 -3.931 -2.001 1.00 0.00 C ATOM 34 NE1 TRP A 3 -9.349 -3.955 0.173 1.00 0.00 N ATOM 35 CE2 TRP A 3 -9.069 -4.734 -0.938 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.187 -4.524 -3.227 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.160 -6.138 -1.094 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.299 -5.909 -3.362 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.775 -6.704 -2.311 1.00 0.00 C ATOM 0 H TRP A 3 -6.701 0.590 -0.638 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.007 -1.996 -1.923 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.648 -0.515 -2.001 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.146 -1.504 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.097 -1.780 0.393 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.714 -4.255 1.077 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.808 -3.918 -4.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.520 -6.759 -0.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.014 -6.376 -4.293 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.845 -7.773 -2.445 1.00 0.00 H new ATOM 50 N GLY A 4 -5.280 -0.889 -4.039 1.00 0.00 N ATOM 51 CA GLY A 4 -4.598 -0.266 -5.198 1.00 0.00 C ATOM 52 C GLY A 4 -3.161 0.153 -4.847 1.00 0.00 C ATOM 53 O GLY A 4 -2.273 -0.701 -4.757 1.00 0.00 O ATOM 0 H GLY A 4 -5.225 -1.908 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.580 -0.968 -6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.162 0.606 -5.528 1.00 0.00 H new HETATM 57 N SET A 5 -2.952 1.469 -4.666 1.00 0.00 N HETATM 58 CA SET A 5 -1.628 2.028 -4.289 1.00 0.00 C HETATM 59 CB SET A 5 -1.876 3.036 -3.133 1.00 0.00 C HETATM 60 OG SET A 5 -2.138 4.221 -3.366 1.00 0.00 O HETATM 61 NT SET A 5 0.608 2.467 -5.349 1.00 0.00 N HETATM 62 C SET A 5 -0.860 2.601 -5.522 1.00 0.00 C HETATM 0 HA SET A 5 -0.951 1.254 -3.927 1.00 0.00 H new HETATM 0 H SET A 5 1.198 3.222 -5.000 1.00 0.00 H new HETATM 0 H SET A 5 -3.793 1.775 -4.177 1.00 0.00 H new ATOM 68 N SER A 6 -1.817 2.536 -1.882 1.00 0.00 N ATOM 69 CA SER A 6 -2.058 3.349 -0.664 1.00 0.00 C ATOM 70 C SER A 6 -1.420 2.609 0.540 1.00 0.00 C ATOM 71 O SER A 6 -1.915 1.559 0.964 1.00 0.00 O ATOM 72 CB SER A 6 -3.572 3.612 -0.433 1.00 0.00 C ATOM 73 OG SER A 6 -4.325 2.404 -0.326 1.00 0.00 O ATOM 0 HA SER A 6 -1.599 4.330 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.701 4.199 0.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.964 4.209 -1.256 1.00 0.00 H new ATOM 0 HG SER A 6 -3.806 1.738 0.172 1.00 0.00 H new ATOM 79 N GLY A 7 -0.327 3.158 1.088 1.00 0.00 N ATOM 80 CA GLY A 7 0.365 2.540 2.238 1.00 0.00 C ATOM 81 C GLY A 7 1.402 3.497 2.836 1.00 0.00 C ATOM 82 O GLY A 7 1.051 4.341 3.666 1.00 0.00 O ATOM 0 H GLY A 7 0.099 4.024 0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.364 2.266 3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.855 1.620 1.920 1.00 0.00 H new ATOM 86 N LYS A 8 2.675 3.343 2.429 1.00 0.00 N ATOM 87 CA LYS A 8 3.785 4.207 2.925 1.00 0.00 C ATOM 88 C LYS A 8 4.892 4.236 1.826 1.00 0.00 C ATOM 89 O LYS A 8 4.783 5.053 0.906 1.00 0.00 O ATOM 90 CB LYS A 8 4.201 3.813 4.380 1.00 0.00 C ATOM 91 CG LYS A 8 5.038 4.883 5.118 1.00 0.00 C ATOM 92 CD LYS A 8 5.351 4.562 6.595 1.00 0.00 C ATOM 93 CE LYS A 8 6.353 3.410 6.808 1.00 0.00 C ATOM 94 NZ LYS A 8 6.618 3.197 8.246 1.00 0.00 N ATOM 0 H LYS A 8 2.970 2.632 1.759 1.00 0.00 H new ATOM 0 HA LYS A 8 3.489 5.247 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.301 3.610 4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.772 2.885 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.979 5.019 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.506 5.833 5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.744 5.460 7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.419 4.313 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.958 2.494 6.368 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.286 3.635 6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.295 2.416 8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.016 4.065 8.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.729 2.959 8.731 1.00 0.00 H new ATOM 108 N LEU A 9 5.934 3.378 1.895 1.00 0.00 N ATOM 109 CA LEU A 9 7.020 3.326 0.864 1.00 0.00 C ATOM 110 C LEU A 9 6.718 2.368 -0.338 1.00 0.00 C ATOM 111 O LEU A 9 7.233 2.636 -1.427 1.00 0.00 O ATOM 112 CB LEU A 9 8.416 3.013 1.501 1.00 0.00 C ATOM 113 CG LEU A 9 9.224 4.164 2.155 1.00 0.00 C ATOM 114 CD1 LEU A 9 9.717 5.216 1.141 1.00 0.00 C ATOM 115 CD2 LEU A 9 8.535 4.843 3.350 1.00 0.00 C ATOM 0 H LEU A 9 6.055 2.706 2.653 1.00 0.00 H new ATOM 0 HA LEU A 9 7.054 4.330 0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.266 2.245 2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.041 2.574 0.723 1.00 0.00 H new ATOM 0 HG LEU A 9 10.096 3.651 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.275 5.993 1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.364 4.738 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.861 5.663 0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.177 5.634 3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.586 5.272 3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.353 4.106 4.132 1.00 0.00 H new ATOM 127 N ILE A 10 5.932 1.277 -0.172 1.00 0.00 N ATOM 128 CA ILE A 10 5.600 0.327 -1.276 1.00 0.00 C ATOM 129 C ILE A 10 4.119 0.526 -1.723 1.00 0.00 C ATOM 130 O ILE A 10 3.220 0.756 -0.904 1.00 0.00 O ATOM 131 CB ILE A 10 5.911 -1.172 -0.921 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.146 -1.745 0.312 1.00 0.00 C ATOM 133 CG2 ILE A 10 7.434 -1.429 -0.809 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.004 -3.275 0.320 1.00 0.00 C ATOM 0 H ILE A 10 5.510 1.027 0.722 1.00 0.00 H new ATOM 0 HA ILE A 10 6.255 0.562 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 10 5.518 -1.732 -1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.664 -1.436 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.151 -1.300 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.609 -2.476 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.913 -1.195 -1.760 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.853 -0.797 -0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.460 -3.585 1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.458 -3.594 -0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.993 -3.732 0.321 1.00 0.00 H new ATOM 146 N ASP A 11 3.878 0.404 -3.041 1.00 0.00 N ATOM 147 CA ASP A 11 2.515 0.546 -3.624 1.00 0.00 C ATOM 148 C ASP A 11 1.610 -0.723 -3.467 1.00 0.00 C ATOM 149 O ASP A 11 0.432 -0.544 -3.152 1.00 0.00 O ATOM 150 CB ASP A 11 2.624 1.069 -5.088 1.00 0.00 C ATOM 151 CG ASP A 11 1.268 1.369 -5.761 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.804 0.562 -6.570 1.00 0.00 O ATOM 0 H ASP A 11 4.604 0.207 -3.730 1.00 0.00 H new ATOM 0 HA ASP A 11 1.981 1.293 -3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.227 1.977 -5.092 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.157 0.330 -5.686 1.00 0.00 H new ATOM 157 N THR A 12 2.115 -1.966 -3.657 1.00 0.00 N ATOM 158 CA THR A 12 1.310 -3.224 -3.544 1.00 0.00 C ATOM 159 C THR A 12 0.638 -3.385 -2.142 1.00 0.00 C ATOM 160 O THR A 12 1.292 -3.725 -1.150 1.00 0.00 O ATOM 161 CB THR A 12 2.168 -4.474 -3.913 1.00 0.00 C ATOM 162 OG1 THR A 12 3.292 -4.600 -3.044 1.00 0.00 O ATOM 163 CG2 THR A 12 2.676 -4.508 -5.365 1.00 0.00 C ATOM 0 H THR A 12 3.093 -2.133 -3.894 1.00 0.00 H new ATOM 0 HA THR A 12 0.498 -3.145 -4.267 1.00 0.00 H new ATOM 0 HB THR A 12 1.480 -5.311 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.021 -4.388 -2.126 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.261 -5.414 -5.525 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.827 -4.500 -6.048 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.301 -3.635 -5.553 1.00 0.00 H new ATOM 171 N THR A 13 -0.676 -3.103 -2.098 1.00 0.00 N ATOM 172 CA THR A 13 -1.499 -3.145 -0.863 1.00 0.00 C ATOM 173 C THR A 13 -2.937 -3.549 -1.293 1.00 0.00 C ATOM 174 O THR A 13 -3.614 -2.810 -2.017 1.00 0.00 O ATOM 175 CB THR A 13 -1.507 -1.777 -0.104 1.00 0.00 C ATOM 176 OG1 THR A 13 -1.836 -0.698 -0.979 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.192 -1.424 0.611 1.00 0.00 C ATOM 0 H THR A 13 -1.208 -2.836 -2.926 1.00 0.00 H new ATOM 0 HA THR A 13 -1.077 -3.866 -0.163 1.00 0.00 H new ATOM 0 HB THR A 13 -2.270 -1.911 0.663 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.915 0.130 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.296 -0.459 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.037 -2.191 1.351 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.616 -1.372 -0.119 1.00 0.00 H new ATOM 185 N ALA A 14 -3.383 -4.733 -0.847 1.00 0.00 N ATOM 186 CA ALA A 14 -4.731 -5.268 -1.161 1.00 0.00 C ATOM 187 C ALA A 14 -5.331 -5.887 0.118 1.00 0.00 C ATOM 188 O ALA A 14 -5.031 -6.998 0.556 1.00 0.00 O ATOM 189 CB ALA A 14 -4.627 -6.283 -2.316 1.00 0.00 C ATOM 190 OXT ALA A 14 -6.233 -5.052 0.723 1.00 0.00 O ATOM 0 H ALA A 14 -2.825 -5.352 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.399 -4.473 -1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.618 -6.675 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.218 -5.790 -3.198 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.971 -7.103 -2.022 1.00 0.00 H new TER 197 ALA A 14