USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 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 GLU CD :(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 NT : A 11 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : rot 26:sc= 0.0703 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -46:sc= 0.163 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.678 6.509 -4.106 1.00 0.00 C HETATM 2 O ACE A 1 5.130 5.429 -4.495 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.566 7.206 -4.883 1.00 0.00 C HETATM 0 H1 ACE A 1 2.693 7.326 -4.241 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.911 8.186 -5.213 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.297 6.605 -5.752 1.00 0.00 H new ATOM 7 N ILE A 2 5.103 7.157 -3.013 1.00 0.00 N ATOM 8 CA ILE A 2 6.182 6.633 -2.120 1.00 0.00 C ATOM 9 C ILE A 2 5.469 6.207 -0.804 1.00 0.00 C ATOM 10 O ILE A 2 4.944 7.054 -0.072 1.00 0.00 O ATOM 11 CB ILE A 2 7.352 7.669 -1.921 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.059 8.142 -3.232 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.425 7.186 -0.911 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.699 7.057 -4.118 1.00 0.00 C ATOM 0 H ILE A 2 4.721 8.054 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 2 6.693 5.775 -2.558 1.00 0.00 H new ATOM 0 HB ILE A 2 6.830 8.535 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.328 8.682 -3.834 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.836 8.856 -2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.204 7.943 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.961 7.021 0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.866 6.254 -1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.153 7.523 -4.993 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.464 6.528 -3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.933 6.351 -4.439 1.00 0.00 H new ATOM 26 N TRP A 3 5.463 4.890 -0.518 1.00 0.00 N ATOM 27 CA TRP A 3 4.798 4.333 0.689 1.00 0.00 C ATOM 28 C TRP A 3 5.591 3.081 1.158 1.00 0.00 C ATOM 29 O TRP A 3 5.637 2.061 0.463 1.00 0.00 O ATOM 30 CB TRP A 3 3.284 3.963 0.541 1.00 0.00 C ATOM 31 CG TRP A 3 2.477 4.497 -0.640 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.795 5.720 -0.708 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.340 3.919 -1.880 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.191 5.912 -1.965 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.551 4.778 -2.682 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.908 2.741 -2.419 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.306 4.450 -4.037 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.650 2.434 -3.757 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.860 3.275 -4.554 1.00 0.00 C ATOM 0 H TRP A 3 5.911 4.186 -1.105 1.00 0.00 H new ATOM 0 HA TRP A 3 4.810 5.140 1.421 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.218 2.875 0.513 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.781 4.289 1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.740 6.429 0.105 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.622 6.699 -2.276 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.525 2.096 -1.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.703 5.095 -4.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.066 1.534 -4.185 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.676 3.011 -5.585 1.00 0.00 H new ATOM 50 N GLY A 4 6.189 3.178 2.347 1.00 0.00 N ATOM 51 CA GLY A 4 6.954 2.079 2.977 1.00 0.00 C ATOM 52 C GLY A 4 6.279 1.656 4.296 1.00 0.00 C ATOM 53 O GLY A 4 6.677 2.123 5.367 1.00 0.00 O ATOM 0 H GLY A 4 6.161 4.027 2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.010 1.228 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.977 2.401 3.169 1.00 0.00 H new HETATM 57 N SET A 5 5.261 0.778 4.205 1.00 0.00 N HETATM 58 CA SET A 5 4.491 0.289 5.388 1.00 0.00 C HETATM 59 CB SET A 5 4.279 -1.244 5.216 1.00 0.00 C HETATM 60 OG SET A 5 3.894 -1.718 4.141 1.00 0.00 O HETATM 61 NT SET A 5 3.026 2.501 5.683 1.00 0.00 N HETATM 62 C SET A 5 3.093 1.009 5.564 1.00 0.00 C HETATM 0 HA SET A 5 5.064 0.519 6.287 1.00 0.00 H new HETATM 0 H SET A 5 5.543 0.124 3.475 1.00 0.00 H new ATOM 68 N SER A 6 4.495 -2.018 6.300 1.00 0.00 N ATOM 69 CA SER A 6 4.360 -3.501 6.282 1.00 0.00 C ATOM 70 C SER A 6 2.904 -4.018 6.062 1.00 0.00 C ATOM 71 O SER A 6 1.994 -3.679 6.826 1.00 0.00 O ATOM 72 CB SER A 6 4.987 -4.084 7.572 1.00 0.00 C ATOM 73 OG SER A 6 4.306 -3.660 8.752 1.00 0.00 O ATOM 0 HA SER A 6 4.903 -3.859 5.407 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.972 -5.173 7.519 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.033 -3.782 7.632 1.00 0.00 H new ATOM 0 HG SER A 6 3.375 -3.445 8.533 1.00 0.00 H new ATOM 79 N GLY A 7 2.700 -4.829 5.005 1.00 0.00 N ATOM 80 CA GLY A 7 1.370 -5.396 4.674 1.00 0.00 C ATOM 81 C GLY A 7 0.560 -4.529 3.692 1.00 0.00 C ATOM 82 O GLY A 7 0.515 -4.813 2.493 1.00 0.00 O ATOM 0 H GLY A 7 3.440 -5.109 4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.504 -6.389 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.798 -5.521 5.593 1.00 0.00 H new ATOM 86 N LYS A 8 -0.085 -3.484 4.234 1.00 0.00 N ATOM 87 CA LYS A 8 -0.914 -2.536 3.463 1.00 0.00 C ATOM 88 C LYS A 8 -0.098 -1.223 3.285 1.00 0.00 C ATOM 89 O LYS A 8 0.004 -0.394 4.195 1.00 0.00 O ATOM 90 CB LYS A 8 -2.257 -2.369 4.224 1.00 0.00 C ATOM 91 CG LYS A 8 -3.341 -1.483 3.570 1.00 0.00 C ATOM 92 CD LYS A 8 -3.873 -1.942 2.195 1.00 0.00 C ATOM 93 CE LYS A 8 -3.149 -1.304 0.992 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.789 -1.689 -0.283 1.00 0.00 N ATOM 0 H LYS A 8 -0.047 -3.269 5.230 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.161 -2.882 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.682 -3.361 4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.037 -1.959 5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.185 -1.415 4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.938 -0.476 3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.782 -3.026 2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.935 -1.707 2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.158 -0.219 1.093 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.104 -1.615 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.281 -1.245 -1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.759 -2.723 -0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.779 -1.370 -0.285 1.00 0.00 H new ATOM 108 N LEU A 9 0.471 -1.068 2.079 1.00 0.00 N ATOM 109 CA LEU A 9 1.301 0.107 1.695 1.00 0.00 C ATOM 110 C LEU A 9 0.395 1.339 1.369 1.00 0.00 C ATOM 111 O LEU A 9 -0.039 1.524 0.226 1.00 0.00 O ATOM 112 CB LEU A 9 2.225 -0.263 0.489 1.00 0.00 C ATOM 113 CG LEU A 9 3.495 -1.121 0.761 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.208 -2.602 1.085 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.456 -1.064 -0.446 1.00 0.00 C ATOM 0 H LEU A 9 0.373 -1.754 1.331 1.00 0.00 H new ATOM 0 HA LEU A 9 1.937 0.384 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.617 -0.794 -0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.548 0.667 0.021 1.00 0.00 H new ATOM 0 HG LEU A 9 3.946 -0.679 1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.148 -3.125 1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.586 -2.665 1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.687 -3.064 0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.338 -1.670 -0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.951 -1.450 -1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.758 -0.032 -0.622 1.00 0.00 H new ATOM 127 N ILE A 10 0.102 2.169 2.392 1.00 0.00 N ATOM 128 CA ILE A 10 -0.745 3.386 2.243 1.00 0.00 C ATOM 129 C ILE A 10 -0.324 4.459 3.301 1.00 0.00 C ATOM 130 O ILE A 10 -0.987 4.673 4.319 1.00 0.00 O ATOM 131 CB ILE A 10 -2.283 3.045 2.173 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.183 4.231 1.722 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.871 2.422 3.465 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.888 4.776 0.316 1.00 0.00 C ATOM 0 H ILE A 10 0.441 2.021 3.343 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.562 3.846 1.272 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.306 2.282 1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.224 3.911 1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.073 5.044 2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.933 2.222 3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.353 1.489 3.688 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.741 3.116 4.295 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.567 5.599 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.859 5.133 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.028 3.983 -0.418 1.00 0.00 H new ATOM 146 N GLU A 11 0.803 5.137 3.033 1.00 0.00 N ATOM 147 CA GLU A 11 1.356 6.210 3.893 1.00 0.00 C ATOM 148 C GLU A 11 2.096 7.168 2.895 1.00 0.00 C ATOM 149 O GLU A 11 3.247 6.879 2.553 1.00 0.00 O ATOM 150 CB GLU A 11 2.209 5.702 5.095 1.00 0.00 C ATOM 151 CG GLU A 11 3.445 4.798 4.864 1.00 0.00 C ATOM 152 CD GLU A 11 3.167 3.304 4.613 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.240 2.870 3.463 1.00 0.00 O ATOM 0 H GLU A 11 1.368 4.957 2.203 1.00 0.00 H new ATOM 0 HA GLU A 11 0.573 6.742 4.433 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.553 6.582 5.638 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.536 5.160 5.759 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.999 5.190 4.011 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.097 4.882 5.734 1.00 0.00 H new ATOM 160 N THR A 12 1.494 8.279 2.380 1.00 0.00 N ATOM 161 CA THR A 12 2.205 9.185 1.404 1.00 0.00 C ATOM 162 C THR A 12 3.155 10.214 2.128 1.00 0.00 C ATOM 163 O THR A 12 2.988 11.432 2.009 1.00 0.00 O ATOM 164 CB THR A 12 1.208 9.832 0.381 1.00 0.00 C ATOM 165 OG1 THR A 12 0.327 8.847 -0.156 1.00 0.00 O ATOM 166 CG2 THR A 12 1.885 10.499 -0.841 1.00 0.00 C ATOM 0 H THR A 12 0.544 8.571 2.611 1.00 0.00 H new ATOM 0 HA THR A 12 2.873 8.568 0.803 1.00 0.00 H new ATOM 0 HB THR A 12 0.691 10.595 0.964 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.842 8.054 -0.415 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.121 10.920 -1.495 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.549 11.293 -0.500 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.462 9.754 -1.389 1.00 0.00 H new ATOM 174 N THR A 13 4.161 9.712 2.876 1.00 0.00 N ATOM 175 CA THR A 13 5.162 10.526 3.615 1.00 0.00 C ATOM 176 C THR A 13 6.465 9.662 3.597 1.00 0.00 C ATOM 177 O THR A 13 7.385 9.980 2.837 1.00 0.00 O ATOM 178 CB THR A 13 4.657 10.970 5.028 1.00 0.00 C ATOM 179 OG1 THR A 13 3.478 11.758 4.910 1.00 0.00 O ATOM 180 CG2 THR A 13 5.673 11.813 5.816 1.00 0.00 C ATOM 0 H THR A 13 4.307 8.709 2.988 1.00 0.00 H new ATOM 0 HA THR A 13 5.354 11.492 3.148 1.00 0.00 H new ATOM 0 HB THR A 13 4.481 10.039 5.567 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.173 12.027 5.802 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.250 12.082 6.784 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.586 11.236 5.966 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.905 12.720 5.257 1.00 0.00 H new ATOM 188 N ALA A 14 6.535 8.580 4.406 1.00 0.00 N ATOM 189 CA ALA A 14 7.703 7.671 4.462 1.00 0.00 C ATOM 190 C ALA A 14 7.260 6.293 3.919 1.00 0.00 C ATOM 191 O ALA A 14 6.889 5.354 4.624 1.00 0.00 O ATOM 192 CB ALA A 14 8.231 7.622 5.909 1.00 0.00 C ATOM 193 OXT ALA A 14 7.303 6.246 2.549 1.00 0.00 O ATOM 0 H ALA A 14 5.782 8.312 5.039 1.00 0.00 H new ATOM 0 HA ALA A 14 8.529 8.020 3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.091 6.955 5.960 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.529 8.623 6.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.447 7.254 6.570 1.00 0.00 H new TER 200 ALA A 14