USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 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 NoAdj-H: A 5 SET H : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.379) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -120:sc= 0.875 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.392 3.306 -3.980 1.00 0.00 C HETATM 2 O ACE A 1 -5.915 2.863 -5.027 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.339 4.501 -4.007 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.301 4.212 -3.585 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.914 5.315 -3.419 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.479 4.831 -5.036 1.00 0.00 H new ATOM 7 N ILE A 2 -6.133 2.801 -2.765 1.00 0.00 N ATOM 8 CA ILE A 2 -5.233 1.628 -2.544 1.00 0.00 C ATOM 9 C ILE A 2 -6.054 0.305 -2.648 1.00 0.00 C ATOM 10 O ILE A 2 -7.078 0.139 -1.979 1.00 0.00 O ATOM 11 CB ILE A 2 -4.342 1.765 -1.254 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.009 2.188 0.094 1.00 0.00 C ATOM 13 CG2 ILE A 2 -3.159 2.733 -1.515 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.009 1.206 0.718 1.00 0.00 C ATOM 0 H ILE A 2 -6.531 3.181 -1.906 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.492 1.596 -3.342 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.047 0.728 -1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.217 2.371 0.820 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.521 3.137 -0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.552 2.817 -0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.546 2.348 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.546 3.716 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.396 1.623 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.833 1.037 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.509 0.260 0.925 1.00 0.00 H new ATOM 26 N TRP A 3 -5.605 -0.628 -3.512 1.00 0.00 N ATOM 27 CA TRP A 3 -6.311 -1.922 -3.744 1.00 0.00 C ATOM 28 C TRP A 3 -5.269 -3.072 -3.785 1.00 0.00 C ATOM 29 O TRP A 3 -4.415 -3.119 -4.678 1.00 0.00 O ATOM 30 CB TRP A 3 -7.148 -1.887 -5.059 1.00 0.00 C ATOM 31 CG TRP A 3 -8.176 -0.746 -5.196 1.00 0.00 C ATOM 32 CD1 TRP A 3 -9.236 -0.477 -4.306 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.178 0.306 -6.098 1.00 0.00 C ATOM 34 NE1 TRP A 3 -9.912 0.712 -4.634 1.00 0.00 N ATOM 35 CE2 TRP A 3 -9.234 1.186 -5.744 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.310 0.626 -7.175 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.429 2.388 -6.464 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.528 1.813 -7.876 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.570 2.681 -7.525 1.00 0.00 C ATOM 0 H TRP A 3 -4.756 -0.517 -4.066 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.008 -2.093 -2.924 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.458 -1.826 -5.900 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.678 -2.835 -5.150 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.498 -1.110 -3.471 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.715 1.128 -4.163 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.499 -0.034 -7.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.227 3.066 -6.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.882 2.067 -8.704 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.711 3.593 -8.085 1.00 0.00 H new ATOM 50 N GLY A 4 -5.349 -3.996 -2.808 1.00 0.00 N ATOM 51 CA GLY A 4 -4.423 -5.153 -2.712 1.00 0.00 C ATOM 52 C GLY A 4 -3.019 -4.753 -2.222 1.00 0.00 C ATOM 53 O GLY A 4 -2.840 -4.456 -1.036 1.00 0.00 O ATOM 0 H GLY A 4 -6.049 -3.967 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.843 -5.894 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.340 -5.629 -3.689 1.00 0.00 H new HETATM 57 N SET A 5 -2.042 -4.764 -3.147 1.00 0.00 N HETATM 58 CA SET A 5 -0.644 -4.363 -2.845 1.00 0.00 C HETATM 59 CB SET A 5 -0.429 -2.987 -3.539 1.00 0.00 C HETATM 60 OG SET A 5 -0.139 -2.920 -4.738 1.00 0.00 O HETATM 61 NT SET A 5 1.669 -5.287 -2.580 1.00 0.00 N HETATM 62 C SET A 5 0.368 -5.467 -3.272 1.00 0.00 C HETATM 0 HA SET A 5 -0.467 -4.253 -1.775 1.00 0.00 H new HETATM 0 H SET A 5 2.473 -4.752 -2.909 1.00 0.00 H new ATOM 68 N SER A 6 -0.613 -1.894 -2.774 1.00 0.00 N ATOM 69 CA SER A 6 -0.484 -0.508 -3.286 1.00 0.00 C ATOM 70 C SER A 6 -0.240 0.447 -2.086 1.00 0.00 C ATOM 71 O SER A 6 -0.868 0.327 -1.026 1.00 0.00 O ATOM 72 CB SER A 6 -1.763 -0.104 -4.065 1.00 0.00 C ATOM 73 OG SER A 6 -1.616 1.178 -4.666 1.00 0.00 O ATOM 0 HA SER A 6 0.359 -0.442 -3.974 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.974 -0.847 -4.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.617 -0.095 -3.388 1.00 0.00 H new ATOM 0 HG SER A 6 -2.436 1.407 -5.152 1.00 0.00 H new ATOM 79 N GLY A 7 0.667 1.413 -2.278 1.00 0.00 N ATOM 80 CA GLY A 7 1.001 2.402 -1.234 1.00 0.00 C ATOM 81 C GLY A 7 2.278 3.162 -1.609 1.00 0.00 C ATOM 82 O GLY A 7 2.215 4.155 -2.339 1.00 0.00 O ATOM 0 H GLY A 7 1.186 1.535 -3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.176 3.103 -1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.137 1.898 -0.277 1.00 0.00 H new ATOM 86 N LYS A 8 3.424 2.694 -1.085 1.00 0.00 N ATOM 87 CA LYS A 8 4.754 3.313 -1.359 1.00 0.00 C ATOM 88 C LYS A 8 5.839 2.243 -1.033 1.00 0.00 C ATOM 89 O LYS A 8 6.205 1.472 -1.925 1.00 0.00 O ATOM 90 CB LYS A 8 4.917 4.713 -0.681 1.00 0.00 C ATOM 91 CG LYS A 8 6.200 5.478 -1.086 1.00 0.00 C ATOM 92 CD LYS A 8 6.315 6.926 -0.557 1.00 0.00 C ATOM 93 CE LYS A 8 6.632 7.099 0.944 1.00 0.00 C ATOM 94 NZ LYS A 8 5.437 6.983 1.808 1.00 0.00 N ATOM 0 H LYS A 8 3.467 1.885 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 8 4.869 3.576 -2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.050 5.326 -0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.914 4.581 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.063 4.913 -0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.257 5.503 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.091 7.435 -1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.376 7.439 -0.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.363 6.348 1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.093 8.074 1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.591 7.516 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.610 7.369 1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.268 5.982 2.035 1.00 0.00 H new ATOM 108 N LEU A 9 6.347 2.188 0.217 1.00 0.00 N ATOM 109 CA LEU A 9 7.375 1.193 0.640 1.00 0.00 C ATOM 110 C LEU A 9 6.762 -0.188 1.059 1.00 0.00 C ATOM 111 O LEU A 9 7.369 -1.212 0.730 1.00 0.00 O ATOM 112 CB LEU A 9 8.316 1.853 1.698 1.00 0.00 C ATOM 113 CG LEU A 9 9.502 1.002 2.234 1.00 0.00 C ATOM 114 CD1 LEU A 9 10.531 0.641 1.142 1.00 0.00 C ATOM 115 CD2 LEU A 9 10.211 1.728 3.394 1.00 0.00 C ATOM 0 H LEU A 9 6.063 2.824 0.962 1.00 0.00 H new ATOM 0 HA LEU A 9 7.994 0.923 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.726 2.764 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.706 2.154 2.550 1.00 0.00 H new ATOM 0 HG LEU A 9 9.068 0.068 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.333 0.047 1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.041 0.066 0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.946 1.555 0.717 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.038 1.116 3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.595 2.686 3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.503 1.896 4.205 1.00 0.00 H new ATOM 127 N ILE A 10 5.611 -0.241 1.771 1.00 0.00 N ATOM 128 CA ILE A 10 4.960 -1.517 2.188 1.00 0.00 C ATOM 129 C ILE A 10 3.807 -1.860 1.190 1.00 0.00 C ATOM 130 O ILE A 10 3.105 -0.976 0.681 1.00 0.00 O ATOM 131 CB ILE A 10 4.483 -1.498 3.685 1.00 0.00 C ATOM 132 CG1 ILE A 10 3.416 -0.414 4.034 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.685 -1.454 4.664 1.00 0.00 C ATOM 134 CD1 ILE A 10 2.632 -0.677 5.330 1.00 0.00 C ATOM 0 H ILE A 10 5.106 0.592 2.074 1.00 0.00 H new ATOM 0 HA ILE A 10 5.703 -2.313 2.145 1.00 0.00 H new ATOM 0 HB ILE A 10 3.957 -2.444 3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.913 0.552 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.710 -0.340 3.207 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.318 -1.442 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.310 -2.334 4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.273 -0.555 4.478 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.914 0.128 5.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.101 -1.626 5.248 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.324 -0.720 6.171 1.00 0.00 H new ATOM 146 N ASP A 11 3.606 -3.167 0.937 1.00 0.00 N ATOM 147 CA ASP A 11 2.545 -3.658 0.018 1.00 0.00 C ATOM 148 C ASP A 11 1.112 -3.509 0.632 1.00 0.00 C ATOM 149 O ASP A 11 0.326 -2.703 0.126 1.00 0.00 O ATOM 150 CB ASP A 11 2.936 -5.086 -0.480 1.00 0.00 C ATOM 151 CG ASP A 11 1.880 -5.789 -1.353 1.00 0.00 C ATOM 152 OD1 ASP A 11 1.207 -6.704 -0.870 1.00 0.00 O ATOM 0 H ASP A 11 4.165 -3.911 1.356 1.00 0.00 H new ATOM 0 HA ASP A 11 2.482 -3.030 -0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.864 -5.014 -1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.142 -5.712 0.388 1.00 0.00 H new ATOM 157 N THR A 12 0.780 -4.261 1.702 1.00 0.00 N ATOM 158 CA THR A 12 -0.560 -4.204 2.349 1.00 0.00 C ATOM 159 C THR A 12 -0.764 -2.884 3.158 1.00 0.00 C ATOM 160 O THR A 12 0.029 -2.556 4.046 1.00 0.00 O ATOM 161 CB THR A 12 -0.821 -5.506 3.167 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.177 -5.528 3.602 1.00 0.00 O ATOM 163 CG2 THR A 12 0.071 -5.755 4.400 1.00 0.00 C ATOM 0 H THR A 12 1.421 -4.920 2.143 1.00 0.00 H new ATOM 0 HA THR A 12 -1.326 -4.169 1.575 1.00 0.00 H new ATOM 0 HB THR A 12 -0.572 -6.302 2.465 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.343 -6.347 4.115 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.218 -6.693 4.874 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.114 -5.812 4.089 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.052 -4.937 5.109 1.00 0.00 H new ATOM 171 N THR A 13 -1.828 -2.136 2.819 1.00 0.00 N ATOM 172 CA THR A 13 -2.172 -0.849 3.485 1.00 0.00 C ATOM 173 C THR A 13 -3.677 -0.920 3.872 1.00 0.00 C ATOM 174 O THR A 13 -4.562 -0.695 3.041 1.00 0.00 O ATOM 175 CB THR A 13 -1.826 0.399 2.614 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.440 0.331 1.331 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.320 0.639 2.406 1.00 0.00 C ATOM 0 H THR A 13 -2.478 -2.398 2.078 1.00 0.00 H new ATOM 0 HA THR A 13 -1.563 -0.719 4.380 1.00 0.00 H new ATOM 0 HB THR A 13 -2.220 1.235 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.749 0.342 0.637 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.175 1.526 1.790 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.162 0.786 3.373 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.121 -0.225 1.908 1.00 0.00 H new ATOM 185 N ALA A 14 -3.954 -1.247 5.148 1.00 0.00 N ATOM 186 CA ALA A 14 -5.338 -1.361 5.675 1.00 0.00 C ATOM 187 C ALA A 14 -5.908 0.005 6.122 1.00 0.00 C ATOM 188 O ALA A 14 -6.896 0.521 5.601 1.00 0.00 O ATOM 189 CB ALA A 14 -5.355 -2.403 6.809 1.00 0.00 C ATOM 190 OXT ALA A 14 -5.200 0.577 7.151 1.00 0.00 O ATOM 0 H ALA A 14 -3.233 -1.440 5.844 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.997 -1.699 4.875 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.367 -2.495 7.204 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.028 -3.368 6.422 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.682 -2.085 7.606 1.00 0.00 H new TER 197 ALA A 14