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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 42:sc= 0.313 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.460 -9.891 -7.830 1.00 0.00 C HETATM 2 O ACE A 1 0.693 -9.509 -6.943 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.931 -10.216 -9.223 1.00 0.00 C HETATM 0 H1 ACE A 1 1.414 -9.570 -9.956 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.146 -11.258 -9.460 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.146 -10.053 -9.250 1.00 0.00 H new ATOM 7 N ILE A 2 2.781 -10.046 -7.665 1.00 0.00 N ATOM 8 CA ILE A 2 3.477 -9.776 -6.371 1.00 0.00 C ATOM 9 C ILE A 2 4.012 -8.308 -6.409 1.00 0.00 C ATOM 10 O ILE A 2 4.677 -7.882 -7.361 1.00 0.00 O ATOM 11 CB ILE A 2 4.616 -10.812 -6.060 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.254 -12.318 -6.255 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.253 -10.616 -4.658 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.087 -12.868 -5.413 1.00 0.00 C ATOM 0 H ILE A 2 3.404 -10.359 -8.409 1.00 0.00 H new ATOM 0 HA ILE A 2 2.766 -9.893 -5.553 1.00 0.00 H new ATOM 0 HB ILE A 2 5.345 -10.573 -6.834 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.018 -12.477 -7.307 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.141 -12.912 -6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.032 -11.363 -4.505 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.688 -9.619 -4.592 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.487 -10.729 -3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.938 -13.923 -5.642 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.318 -12.756 -4.354 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.177 -12.314 -5.646 1.00 0.00 H new ATOM 26 N TRP A 3 3.716 -7.562 -5.338 1.00 0.00 N ATOM 27 CA TRP A 3 4.135 -6.140 -5.177 1.00 0.00 C ATOM 28 C TRP A 3 4.253 -5.756 -3.667 1.00 0.00 C ATOM 29 O TRP A 3 3.715 -6.417 -2.769 1.00 0.00 O ATOM 30 CB TRP A 3 3.266 -5.155 -6.022 1.00 0.00 C ATOM 31 CG TRP A 3 1.779 -5.045 -5.662 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.776 -5.924 -6.108 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.135 -4.116 -4.867 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.491 -5.577 -5.605 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.244 -4.450 -4.837 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.618 -2.994 -4.147 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.147 -3.664 -4.084 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.709 -2.237 -3.408 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.652 -2.566 -3.381 1.00 0.00 C ATOM 0 H TRP A 3 3.177 -7.917 -4.548 1.00 0.00 H new ATOM 0 HA TRP A 3 5.137 -6.038 -5.594 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.707 -4.162 -5.942 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.339 -5.453 -7.068 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.957 -6.766 -6.760 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.383 -6.045 -5.767 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.665 -2.732 -4.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.198 -3.909 -4.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.060 -1.383 -2.848 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.332 -1.957 -2.804 1.00 0.00 H new ATOM 50 N GLY A 4 4.965 -4.647 -3.411 1.00 0.00 N ATOM 51 CA GLY A 4 5.207 -4.140 -2.041 1.00 0.00 C ATOM 52 C GLY A 4 4.109 -3.229 -1.462 1.00 0.00 C ATOM 53 O GLY A 4 4.009 -2.059 -1.842 1.00 0.00 O ATOM 0 H GLY A 4 5.390 -4.075 -4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.334 -4.993 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.148 -3.590 -2.038 1.00 0.00 H new HETATM 57 N SET A 5 3.310 -3.774 -0.527 1.00 0.00 N HETATM 58 CA SET A 5 2.225 -3.018 0.156 1.00 0.00 C HETATM 59 CB SET A 5 2.854 -2.348 1.418 1.00 0.00 C HETATM 60 OG SET A 5 3.198 -3.037 2.385 1.00 0.00 O HETATM 61 NT SET A 5 -0.132 -3.261 0.991 1.00 0.00 N HETATM 62 C SET A 5 1.054 -3.988 0.478 1.00 0.00 C HETATM 0 HA SET A 5 1.801 -2.231 -0.467 1.00 0.00 H new HETATM 0 H SET A 5 -0.377 -2.940 1.928 1.00 0.00 H new ATOM 68 N SER A 6 3.021 -1.011 1.387 1.00 0.00 N ATOM 69 CA SER A 6 3.640 -0.249 2.501 1.00 0.00 C ATOM 70 C SER A 6 3.253 1.249 2.368 1.00 0.00 C ATOM 71 O SER A 6 3.294 1.838 1.281 1.00 0.00 O ATOM 72 CB SER A 6 5.183 -0.414 2.491 1.00 0.00 C ATOM 73 OG SER A 6 5.773 0.186 3.641 1.00 0.00 O ATOM 0 HA SER A 6 3.270 -0.638 3.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.438 -1.473 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.594 0.040 1.589 1.00 0.00 H new ATOM 0 HG SER A 6 6.745 0.066 3.610 1.00 0.00 H new ATOM 79 N GLY A 7 2.902 1.860 3.506 1.00 0.00 N ATOM 80 CA GLY A 7 2.513 3.283 3.548 1.00 0.00 C ATOM 81 C GLY A 7 2.099 3.675 4.969 1.00 0.00 C ATOM 82 O GLY A 7 2.940 4.102 5.765 1.00 0.00 O ATOM 0 H GLY A 7 2.878 1.394 4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.345 3.905 3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.688 3.463 2.858 1.00 0.00 H new ATOM 86 N LYS A 8 0.795 3.538 5.260 1.00 0.00 N ATOM 87 CA LYS A 8 0.229 3.865 6.601 1.00 0.00 C ATOM 88 C LYS A 8 -1.131 3.116 6.738 1.00 0.00 C ATOM 89 O LYS A 8 -1.139 1.968 7.191 1.00 0.00 O ATOM 90 CB LYS A 8 0.216 5.403 6.887 1.00 0.00 C ATOM 91 CG LYS A 8 -0.150 5.782 8.342 1.00 0.00 C ATOM 92 CD LYS A 8 -0.161 7.301 8.634 1.00 0.00 C ATOM 93 CE LYS A 8 -1.286 8.129 7.976 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.627 7.811 8.515 1.00 0.00 N ATOM 0 H LYS A 8 0.103 3.203 4.590 1.00 0.00 H new ATOM 0 HA LYS A 8 0.870 3.503 7.404 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.200 5.811 6.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.494 5.879 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.135 5.375 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.559 5.302 9.017 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.225 7.439 9.713 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.796 7.715 8.316 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.083 9.190 8.124 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.280 7.950 6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.341 8.396 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.837 6.806 8.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.646 8.007 9.536 1.00 0.00 H new ATOM 108 N LEU A 9 -2.262 3.747 6.357 1.00 0.00 N ATOM 109 CA LEU A 9 -3.616 3.125 6.432 1.00 0.00 C ATOM 110 C LEU A 9 -4.003 2.322 5.143 1.00 0.00 C ATOM 111 O LEU A 9 -4.633 1.270 5.289 1.00 0.00 O ATOM 112 CB LEU A 9 -4.645 4.216 6.868 1.00 0.00 C ATOM 113 CG LEU A 9 -6.122 3.771 7.071 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.296 2.759 8.222 1.00 0.00 C ATOM 115 CD2 LEU A 9 -7.028 4.993 7.314 1.00 0.00 C ATOM 0 H LEU A 9 -2.271 4.698 5.989 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.618 2.348 7.197 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.295 4.654 7.802 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.632 5.008 6.120 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.418 3.267 6.151 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.348 2.488 8.312 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.708 1.865 8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.955 3.207 9.155 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.057 4.661 7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.693 5.522 8.206 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.976 5.661 6.454 1.00 0.00 H new ATOM 127 N ILE A 10 -3.666 2.785 3.915 1.00 0.00 N ATOM 128 CA ILE A 10 -3.993 2.068 2.648 1.00 0.00 C ATOM 129 C ILE A 10 -2.713 1.357 2.105 1.00 0.00 C ATOM 130 O ILE A 10 -1.590 1.868 2.206 1.00 0.00 O ATOM 131 CB ILE A 10 -4.673 2.995 1.577 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.818 4.210 1.102 1.00 0.00 C ATOM 133 CG2 ILE A 10 -6.091 3.435 2.025 1.00 0.00 C ATOM 134 CD1 ILE A 10 -4.264 4.826 -0.234 1.00 0.00 C ATOM 0 H ILE A 10 -3.163 3.660 3.770 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.742 1.308 2.871 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.762 2.366 0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.850 4.982 1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.779 3.893 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.532 4.075 1.261 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.718 2.554 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.022 3.985 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.613 5.663 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.205 4.073 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.292 5.179 -0.147 1.00 0.00 H new ATOM 146 N ASP A 11 -2.909 0.172 1.501 1.00 0.00 N ATOM 147 CA ASP A 11 -1.801 -0.635 0.916 1.00 0.00 C ATOM 148 C ASP A 11 -1.187 -0.044 -0.398 1.00 0.00 C ATOM 149 O ASP A 11 0.042 -0.025 -0.521 1.00 0.00 O ATOM 150 CB ASP A 11 -2.296 -2.109 0.793 1.00 0.00 C ATOM 151 CG ASP A 11 -1.278 -3.158 0.302 1.00 0.00 C ATOM 152 OD1 ASP A 11 -1.537 -3.839 -0.692 1.00 0.00 O ATOM 0 H ASP A 11 -3.828 -0.259 1.400 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.944 -0.601 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.661 -2.425 1.770 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.149 -2.123 0.114 1.00 0.00 H new ATOM 157 N THR A 12 -2.013 0.421 -1.361 1.00 0.00 N ATOM 158 CA THR A 12 -1.528 1.008 -2.641 1.00 0.00 C ATOM 159 C THR A 12 -1.041 2.478 -2.450 1.00 0.00 C ATOM 160 O THR A 12 -1.786 3.335 -1.963 1.00 0.00 O ATOM 161 CB THR A 12 -2.597 0.829 -3.763 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.036 1.210 -5.014 1.00 0.00 O ATOM 163 CG2 THR A 12 -3.932 1.582 -3.598 1.00 0.00 C ATOM 0 H THR A 12 -3.030 0.403 -1.279 1.00 0.00 H new ATOM 0 HA THR A 12 -0.646 0.461 -2.973 1.00 0.00 H new ATOM 0 HB THR A 12 -2.856 -0.228 -3.699 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.705 1.097 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.579 1.367 -4.449 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.421 1.258 -2.679 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.741 2.654 -3.549 1.00 0.00 H new ATOM 171 N THR A 13 0.218 2.744 -2.837 1.00 0.00 N ATOM 172 CA THR A 13 0.842 4.093 -2.726 1.00 0.00 C ATOM 173 C THR A 13 1.564 4.384 -4.072 1.00 0.00 C ATOM 174 O THR A 13 2.700 3.946 -4.290 1.00 0.00 O ATOM 175 CB THR A 13 1.795 4.227 -1.496 1.00 0.00 C ATOM 176 OG1 THR A 13 2.810 3.225 -1.511 1.00 0.00 O ATOM 177 CG2 THR A 13 1.090 4.177 -0.130 1.00 0.00 C ATOM 0 H THR A 13 0.838 2.039 -3.236 1.00 0.00 H new ATOM 0 HA THR A 13 0.068 4.839 -2.546 1.00 0.00 H new ATOM 0 HB THR A 13 2.228 5.222 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.146 3.114 -2.425 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.829 4.277 0.665 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.371 4.993 -0.062 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.570 3.225 -0.024 1.00 0.00 H new ATOM 185 N ALA A 14 0.888 5.124 -4.971 1.00 0.00 N ATOM 186 CA ALA A 14 1.436 5.486 -6.303 1.00 0.00 C ATOM 187 C ALA A 14 2.222 6.817 -6.259 1.00 0.00 C ATOM 188 O ALA A 14 3.423 6.894 -6.512 1.00 0.00 O ATOM 189 CB ALA A 14 0.285 5.517 -7.325 1.00 0.00 C ATOM 190 OXT ALA A 14 1.444 7.895 -5.910 1.00 0.00 O ATOM 0 H ALA A 14 -0.049 5.489 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 14 2.158 4.730 -6.613 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.677 5.782 -8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.184 4.534 -7.375 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.454 6.257 -7.018 1.00 0.00 H new TER 197 ALA A 14