USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 GLU CD :(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 NT : A 11 SET 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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.832 -7.917 -3.430 1.00 0.00 C HETATM 2 O ACE A 1 -6.822 -8.505 -3.825 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.213 -8.528 -3.641 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.693 -8.685 -2.675 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.821 -7.853 -4.243 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.113 -9.483 -4.156 1.00 0.00 H new ATOM 7 N ILE A 2 -7.819 -6.732 -2.805 1.00 0.00 N ATOM 8 CA ILE A 2 -6.565 -5.974 -2.503 1.00 0.00 C ATOM 9 C ILE A 2 -6.335 -6.015 -0.955 1.00 0.00 C ATOM 10 O ILE A 2 -7.277 -5.903 -0.161 1.00 0.00 O ATOM 11 CB ILE A 2 -6.602 -4.503 -3.067 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.017 -4.361 -4.566 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.295 -3.699 -2.827 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.121 -5.061 -5.606 1.00 0.00 C ATOM 0 H ILE A 2 -8.667 -6.260 -2.489 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.723 -6.446 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.403 -4.069 -2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.030 -4.748 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.053 -3.299 -4.809 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.402 -2.698 -3.245 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.103 -3.627 -1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.461 -4.207 -3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.518 -4.885 -6.606 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.109 -4.661 -5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.101 -6.132 -5.407 1.00 0.00 H new ATOM 26 N TRP A 3 -5.059 -6.128 -0.541 1.00 0.00 N ATOM 27 CA TRP A 3 -4.665 -6.175 0.906 1.00 0.00 C ATOM 28 C TRP A 3 -5.101 -4.988 1.830 1.00 0.00 C ATOM 29 O TRP A 3 -5.565 -5.196 2.954 1.00 0.00 O ATOM 30 CB TRP A 3 -3.160 -6.562 1.067 1.00 0.00 C ATOM 31 CG TRP A 3 -2.077 -5.489 0.812 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.319 -5.319 -0.369 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.559 -4.563 1.710 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.369 -4.288 -0.243 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.529 -3.840 1.056 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.847 -4.318 3.079 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.220 -2.873 1.766 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.103 -3.349 3.753 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.085 -2.638 3.107 1.00 0.00 C ATOM 0 H TRP A 3 -4.268 -6.190 -1.182 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.288 -6.974 1.307 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.023 -6.933 2.083 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.961 -7.396 0.394 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.453 -5.910 -1.263 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.286 -3.949 -0.947 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.624 -4.869 3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.014 -2.326 1.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.316 -3.144 4.792 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.474 -1.895 3.656 1.00 0.00 H new ATOM 50 N GLY A 4 -4.923 -3.768 1.325 1.00 0.00 N ATOM 51 CA GLY A 4 -5.244 -2.508 2.029 1.00 0.00 C ATOM 52 C GLY A 4 -4.248 -1.423 1.567 1.00 0.00 C ATOM 53 O GLY A 4 -3.371 -1.051 2.352 1.00 0.00 O ATOM 0 H GLY A 4 -4.542 -3.615 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.267 -2.201 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.177 -2.649 3.108 1.00 0.00 H new ATOM 57 N GLU A 5 -4.365 -0.922 0.314 1.00 0.00 N ATOM 58 CA GLU A 5 -3.431 0.098 -0.232 1.00 0.00 C ATOM 59 C GLU A 5 -4.225 1.063 -1.156 1.00 0.00 C ATOM 60 O GLU A 5 -4.417 0.787 -2.346 1.00 0.00 O ATOM 61 CB GLU A 5 -2.268 -0.659 -0.938 1.00 0.00 C ATOM 62 CG GLU A 5 -1.099 0.228 -1.427 1.00 0.00 C ATOM 63 CD GLU A 5 0.174 -0.580 -1.746 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.218 -1.321 -2.732 1.00 0.00 O ATOM 0 H GLU A 5 -5.095 -1.206 -0.339 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.986 0.724 0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.872 -1.405 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.675 -1.199 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.411 0.772 -2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.870 0.971 -0.664 1.00 0.00 H new ATOM 71 N SER A 6 -4.693 2.191 -0.587 1.00 0.00 N ATOM 72 CA SER A 6 -5.470 3.216 -1.336 1.00 0.00 C ATOM 73 C SER A 6 -5.152 4.614 -0.735 1.00 0.00 C ATOM 74 O SER A 6 -5.718 5.005 0.293 1.00 0.00 O ATOM 75 CB SER A 6 -6.991 2.912 -1.305 1.00 0.00 C ATOM 76 OG SER A 6 -7.298 1.691 -1.973 1.00 0.00 O ATOM 0 H SER A 6 -4.548 2.423 0.396 1.00 0.00 H new ATOM 0 HA SER A 6 -5.177 3.199 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.330 2.856 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.536 3.731 -1.775 1.00 0.00 H new ATOM 0 HG SER A 6 -8.264 1.530 -1.933 1.00 0.00 H new ATOM 82 N GLY A 7 -4.232 5.354 -1.380 1.00 0.00 N ATOM 83 CA GLY A 7 -3.829 6.707 -0.928 1.00 0.00 C ATOM 84 C GLY A 7 -2.360 6.990 -1.281 1.00 0.00 C ATOM 85 O GLY A 7 -2.060 7.359 -2.419 1.00 0.00 O ATOM 0 H GLY A 7 -3.749 5.039 -2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.470 7.456 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.971 6.792 0.149 1.00 0.00 H new ATOM 89 N LYS A 8 -1.456 6.823 -0.297 1.00 0.00 N ATOM 90 CA LYS A 8 0.004 7.042 -0.493 1.00 0.00 C ATOM 91 C LYS A 8 0.654 5.709 -0.973 1.00 0.00 C ATOM 92 O LYS A 8 0.464 4.655 -0.353 1.00 0.00 O ATOM 93 CB LYS A 8 0.619 7.570 0.832 1.00 0.00 C ATOM 94 CG LYS A 8 2.050 8.138 0.685 1.00 0.00 C ATOM 95 CD LYS A 8 2.659 8.578 2.031 1.00 0.00 C ATOM 96 CE LYS A 8 4.107 9.082 1.883 1.00 0.00 C ATOM 97 NZ LYS A 8 4.665 9.481 3.192 1.00 0.00 N ATOM 0 H LYS A 8 -1.706 6.536 0.649 1.00 0.00 H new ATOM 0 HA LYS A 8 0.194 7.793 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.029 8.348 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.635 6.759 1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.691 7.382 0.231 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.030 8.989 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.045 9.368 2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.638 7.740 2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.725 8.299 1.443 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.133 9.930 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.641 9.817 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.086 10.244 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.661 8.664 3.835 1.00 0.00 H new ATOM 111 N LEU A 9 1.446 5.775 -2.060 1.00 0.00 N ATOM 112 CA LEU A 9 2.108 4.578 -2.651 1.00 0.00 C ATOM 113 C LEU A 9 3.459 4.225 -1.943 1.00 0.00 C ATOM 114 O LEU A 9 4.551 4.513 -2.443 1.00 0.00 O ATOM 115 CB LEU A 9 2.275 4.774 -4.196 1.00 0.00 C ATOM 116 CG LEU A 9 1.043 4.681 -5.153 1.00 0.00 C ATOM 117 CD1 LEU A 9 -0.037 5.760 -4.930 1.00 0.00 C ATOM 118 CD2 LEU A 9 1.518 4.752 -6.619 1.00 0.00 C ATOM 0 H LEU A 9 1.648 6.644 -2.554 1.00 0.00 H new ATOM 0 HA LEU A 9 1.463 3.715 -2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.725 5.755 -4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.001 4.035 -4.536 1.00 0.00 H new ATOM 0 HG LEU A 9 0.572 3.725 -4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.850 5.613 -5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.424 5.683 -3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.400 6.748 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.657 4.687 -7.284 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.037 5.696 -6.788 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.197 3.924 -6.822 1.00 0.00 H new ATOM 130 N ILE A 10 3.351 3.585 -0.765 1.00 0.00 N ATOM 131 CA ILE A 10 4.508 3.116 0.052 1.00 0.00 C ATOM 132 C ILE A 10 4.134 1.690 0.595 1.00 0.00 C ATOM 133 O ILE A 10 4.058 1.456 1.805 1.00 0.00 O ATOM 134 CB ILE A 10 4.983 4.167 1.128 1.00 0.00 C ATOM 135 CG1 ILE A 10 3.911 4.934 1.966 1.00 0.00 C ATOM 136 CG2 ILE A 10 5.940 5.208 0.495 1.00 0.00 C ATOM 137 CD1 ILE A 10 3.167 4.133 3.040 1.00 0.00 C ATOM 0 H ILE A 10 2.449 3.371 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 10 5.409 3.024 -0.555 1.00 0.00 H new ATOM 0 HB ILE A 10 5.468 3.516 1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.400 5.779 2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.173 5.345 1.277 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.255 5.923 1.256 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.815 4.699 0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.424 5.736 -0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.453 4.781 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.636 3.304 2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.882 3.744 3.764 1.00 0.00 H new HETATM 149 N SET A 11 3.954 0.713 -0.323 1.00 0.00 N HETATM 150 CA SET A 11 3.545 -0.680 0.017 1.00 0.00 C HETATM 151 CB SET A 11 4.768 -1.649 0.119 1.00 0.00 C HETATM 152 OG SET A 11 4.952 -2.519 -0.740 1.00 0.00 O HETATM 153 NT SET A 11 1.191 -0.427 -0.890 1.00 0.00 N HETATM 154 C SET A 11 2.480 -1.148 -1.024 1.00 0.00 C HETATM 0 HA SET A 11 3.097 -0.698 1.010 1.00 0.00 H new ATOM 160 N THR A 12 5.602 -1.522 1.178 1.00 0.00 N ATOM 161 CA THR A 12 6.785 -2.411 1.394 1.00 0.00 C ATOM 162 C THR A 12 6.451 -3.879 1.839 1.00 0.00 C ATOM 163 O THR A 12 7.167 -4.800 1.433 1.00 0.00 O ATOM 164 CB THR A 12 7.829 -1.695 2.307 1.00 0.00 C ATOM 165 OG1 THR A 12 9.047 -2.434 2.315 1.00 0.00 O ATOM 166 CG2 THR A 12 7.421 -1.455 3.774 1.00 0.00 C ATOM 0 HA THR A 12 7.238 -2.571 0.415 1.00 0.00 H new ATOM 0 HB THR A 12 7.924 -0.706 1.859 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.701 -1.981 2.888 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.232 -0.951 4.299 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.526 -0.833 3.806 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.215 -2.411 4.256 1.00 0.00 H new ATOM 174 N THR A 13 5.406 -4.093 2.667 1.00 0.00 N ATOM 175 CA THR A 13 4.992 -5.444 3.143 1.00 0.00 C ATOM 176 C THR A 13 3.438 -5.485 3.282 1.00 0.00 C ATOM 177 O THR A 13 2.819 -4.569 3.837 1.00 0.00 O ATOM 178 CB THR A 13 5.765 -5.900 4.422 1.00 0.00 C ATOM 179 OG1 THR A 13 5.501 -7.279 4.656 1.00 0.00 O ATOM 180 CG2 THR A 13 5.487 -5.146 5.738 1.00 0.00 C ATOM 0 H THR A 13 4.822 -3.339 3.028 1.00 0.00 H new ATOM 0 HA THR A 13 5.275 -6.188 2.398 1.00 0.00 H new ATOM 0 HB THR A 13 6.804 -5.673 4.181 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.984 -7.573 5.456 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.094 -5.572 6.537 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.738 -4.093 5.614 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.432 -5.239 5.995 1.00 0.00 H new ATOM 188 N ALA A 14 2.819 -6.576 2.791 1.00 0.00 N ATOM 189 CA ALA A 14 1.348 -6.763 2.842 1.00 0.00 C ATOM 190 C ALA A 14 0.830 -7.248 4.216 1.00 0.00 C ATOM 191 O ALA A 14 -0.064 -6.671 4.834 1.00 0.00 O ATOM 192 CB ALA A 14 0.925 -7.713 1.708 1.00 0.00 C ATOM 193 OXT ALA A 14 1.461 -8.385 4.661 1.00 0.00 O ATOM 0 H ALA A 14 3.316 -7.350 2.350 1.00 0.00 H new ATOM 0 HA ALA A 14 0.885 -5.786 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.155 -7.857 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.208 -7.282 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.422 -8.675 1.834 1.00 0.00 H new TER 200 ALA A 14