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 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 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 -66:sc= 0.141 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.847 -2.282 -1.498 1.00 0.00 C HETATM 2 O ACE A 1 5.733 -2.807 -1.461 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.727 -2.424 -2.736 1.00 0.00 C HETATM 0 H1 ACE A 1 7.942 -1.437 -3.145 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.661 -2.915 -2.464 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.208 -3.022 -3.485 1.00 0.00 H new ATOM 7 N ILE A 2 7.387 -1.583 -0.490 1.00 0.00 N ATOM 8 CA ILE A 2 6.697 -1.317 0.798 1.00 0.00 C ATOM 9 C ILE A 2 7.021 0.172 1.139 1.00 0.00 C ATOM 10 O ILE A 2 8.178 0.490 1.438 1.00 0.00 O ATOM 11 CB ILE A 2 7.000 -2.361 1.942 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.428 -2.458 2.573 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.489 -3.780 1.589 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.639 -1.601 3.834 1.00 0.00 C ATOM 0 H ILE A 2 8.322 -1.179 -0.538 1.00 0.00 H new ATOM 0 HA ILE A 2 5.620 -1.458 0.703 1.00 0.00 H new ATOM 0 HB ILE A 2 6.428 -1.898 2.746 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.629 -3.500 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.162 -2.162 1.823 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.720 -4.464 2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.410 -3.750 1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.976 -4.126 0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.658 -1.734 4.198 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.475 -0.551 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.934 -1.910 4.606 1.00 0.00 H new ATOM 26 N TRP A 3 6.039 1.105 1.058 1.00 0.00 N ATOM 27 CA TRP A 3 6.271 2.545 1.396 1.00 0.00 C ATOM 28 C TRP A 3 6.092 2.745 2.931 1.00 0.00 C ATOM 29 O TRP A 3 5.031 3.135 3.431 1.00 0.00 O ATOM 30 CB TRP A 3 5.376 3.501 0.551 1.00 0.00 C ATOM 31 CG TRP A 3 6.051 4.016 -0.727 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.086 3.347 -1.960 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.793 5.172 -0.915 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.800 4.066 -2.935 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.232 5.195 -2.263 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.168 6.208 -0.022 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.034 6.264 -2.732 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.951 7.256 -0.508 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.378 7.284 -1.842 1.00 0.00 C ATOM 0 H TRP A 3 5.085 0.895 0.765 1.00 0.00 H new ATOM 0 HA TRP A 3 7.295 2.812 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.458 2.979 0.280 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.089 4.353 1.167 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.618 2.390 -2.139 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.962 3.814 -3.910 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.855 6.186 1.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.373 6.290 -3.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.233 8.060 0.156 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.984 8.109 -2.188 1.00 0.00 H new ATOM 50 N GLY A 4 7.183 2.443 3.652 1.00 0.00 N ATOM 51 CA GLY A 4 7.239 2.544 5.127 1.00 0.00 C ATOM 52 C GLY A 4 6.806 1.251 5.848 1.00 0.00 C ATOM 53 O GLY A 4 7.646 0.478 6.315 1.00 0.00 O ATOM 0 H GLY A 4 8.055 2.121 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.256 2.795 5.428 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.599 3.364 5.452 1.00 0.00 H new HETATM 57 N SET A 5 5.484 1.048 5.930 1.00 0.00 N HETATM 58 CA SET A 5 4.861 -0.134 6.593 1.00 0.00 C HETATM 59 CB SET A 5 4.590 -1.309 5.602 1.00 0.00 C HETATM 60 OG SET A 5 4.041 -1.108 4.511 1.00 0.00 O HETATM 61 NT SET A 5 2.541 0.990 6.544 1.00 0.00 N HETATM 62 C SET A 5 3.571 0.294 7.360 1.00 0.00 C HETATM 0 HA SET A 5 5.578 -0.521 7.317 1.00 0.00 H new ATOM 68 N SER A 6 4.962 -2.540 6.008 1.00 0.00 N ATOM 69 CA SER A 6 4.748 -3.769 5.197 1.00 0.00 C ATOM 70 C SER A 6 3.304 -4.311 5.428 1.00 0.00 C ATOM 71 O SER A 6 2.841 -4.409 6.572 1.00 0.00 O ATOM 72 CB SER A 6 5.831 -4.802 5.581 1.00 0.00 C ATOM 73 OG SER A 6 5.748 -5.961 4.757 1.00 0.00 O ATOM 0 HA SER A 6 4.840 -3.554 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.819 -4.352 5.483 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.713 -5.086 6.627 1.00 0.00 H new ATOM 0 HG SER A 6 6.445 -6.599 5.018 1.00 0.00 H new ATOM 79 N GLY A 7 2.603 -4.668 4.336 1.00 0.00 N ATOM 80 CA GLY A 7 1.200 -5.158 4.412 1.00 0.00 C ATOM 81 C GLY A 7 0.218 -4.055 3.969 1.00 0.00 C ATOM 82 O GLY A 7 -0.412 -4.173 2.915 1.00 0.00 O ATOM 0 H GLY A 7 2.978 -4.629 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.080 -6.036 3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.972 -5.468 5.432 1.00 0.00 H new ATOM 86 N LYS A 8 0.094 -2.992 4.790 1.00 0.00 N ATOM 87 CA LYS A 8 -0.758 -1.815 4.498 1.00 0.00 C ATOM 88 C LYS A 8 0.135 -0.864 3.646 1.00 0.00 C ATOM 89 O LYS A 8 0.918 -0.061 4.159 1.00 0.00 O ATOM 90 CB LYS A 8 -1.230 -1.229 5.853 1.00 0.00 C ATOM 91 CG LYS A 8 -2.273 -0.095 5.735 1.00 0.00 C ATOM 92 CD LYS A 8 -2.879 0.332 7.089 1.00 0.00 C ATOM 93 CE LYS A 8 -1.935 1.161 7.983 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.580 1.514 9.262 1.00 0.00 N ATOM 0 H LYS A 8 0.585 -2.923 5.681 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.666 -2.024 3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.654 -2.034 6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.362 -0.851 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.804 0.771 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.076 -0.419 5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.782 0.912 6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.182 -0.562 7.634 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.024 0.595 8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.640 2.070 7.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.920 2.071 9.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.436 2.075 9.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.839 0.645 9.772 1.00 0.00 H new ATOM 108 N LEU A 9 0.006 -1.011 2.320 1.00 0.00 N ATOM 109 CA LEU A 9 0.813 -0.241 1.330 1.00 0.00 C ATOM 110 C LEU A 9 0.543 1.290 1.204 1.00 0.00 C ATOM 111 O LEU A 9 1.484 1.993 0.825 1.00 0.00 O ATOM 112 CB LEU A 9 0.801 -0.935 -0.072 1.00 0.00 C ATOM 113 CG LEU A 9 1.450 -2.346 -0.220 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.270 -2.866 -1.660 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.944 -2.363 0.148 1.00 0.00 C ATOM 0 H LEU A 9 -0.654 -1.661 1.893 1.00 0.00 H new ATOM 0 HA LEU A 9 1.813 -0.271 1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.238 -1.015 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.300 -0.267 -0.775 1.00 0.00 H new ATOM 0 HG LEU A 9 0.935 -2.999 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.727 -3.851 -1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.207 -2.936 -1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.748 -2.179 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.338 -3.372 0.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.487 -1.679 -0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.067 -2.050 1.185 1.00 0.00 H new ATOM 127 N ILE A 10 -0.662 1.833 1.513 1.00 0.00 N ATOM 128 CA ILE A 10 -0.938 3.299 1.385 1.00 0.00 C ATOM 129 C ILE A 10 -0.680 4.078 2.722 1.00 0.00 C ATOM 130 O ILE A 10 -1.585 4.680 3.308 1.00 0.00 O ATOM 131 CB ILE A 10 -2.312 3.505 0.646 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.439 4.842 -0.141 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.582 3.190 1.476 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.438 6.157 0.656 1.00 0.00 C ATOM 0 H ILE A 10 -1.456 1.289 1.850 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.211 3.787 0.736 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.270 2.716 -0.105 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.618 4.886 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.363 4.803 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.468 3.367 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.561 2.147 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.611 3.834 2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.533 6.998 -0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.276 6.161 1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.504 6.245 1.211 1.00 0.00 H new ATOM 146 N GLU A 11 0.586 4.070 3.183 1.00 0.00 N ATOM 147 CA GLU A 11 1.022 4.792 4.418 1.00 0.00 C ATOM 148 C GLU A 11 1.825 6.119 4.168 1.00 0.00 C ATOM 149 O GLU A 11 1.928 6.914 5.107 1.00 0.00 O ATOM 150 CB GLU A 11 1.808 3.831 5.351 1.00 0.00 C ATOM 151 CG GLU A 11 0.927 2.781 6.074 1.00 0.00 C ATOM 152 CD GLU A 11 1.705 1.900 7.066 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.561 2.070 8.279 1.00 0.00 O ATOM 0 H GLU A 11 1.342 3.567 2.718 1.00 0.00 H new ATOM 0 HA GLU A 11 0.103 5.117 4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.564 3.311 4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.337 4.422 6.099 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.128 3.296 6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.453 2.142 5.329 1.00 0.00 H new ATOM 160 N THR A 12 2.396 6.375 2.968 1.00 0.00 N ATOM 161 CA THR A 12 3.168 7.611 2.661 1.00 0.00 C ATOM 162 C THR A 12 2.677 8.104 1.265 1.00 0.00 C ATOM 163 O THR A 12 1.893 9.057 1.223 1.00 0.00 O ATOM 164 CB THR A 12 4.701 7.366 2.829 1.00 0.00 C ATOM 165 OG1 THR A 12 4.995 6.929 4.153 1.00 0.00 O ATOM 166 CG2 THR A 12 5.574 8.604 2.566 1.00 0.00 C ATOM 0 H THR A 12 2.336 5.730 2.180 1.00 0.00 H new ATOM 0 HA THR A 12 2.988 8.423 3.365 1.00 0.00 H new ATOM 0 HB THR A 12 4.940 6.611 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.959 6.778 4.241 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.624 8.345 2.705 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.417 8.949 1.544 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.301 9.397 3.263 1.00 0.00 H new ATOM 174 N THR A 13 3.107 7.477 0.144 1.00 0.00 N ATOM 175 CA THR A 13 2.682 7.869 -1.230 1.00 0.00 C ATOM 176 C THR A 13 1.959 6.666 -1.911 1.00 0.00 C ATOM 177 O THR A 13 0.724 6.642 -1.914 1.00 0.00 O ATOM 178 CB THR A 13 3.839 8.508 -2.061 1.00 0.00 C ATOM 179 OG1 THR A 13 4.974 7.652 -2.120 1.00 0.00 O ATOM 180 CG2 THR A 13 4.304 9.888 -1.567 1.00 0.00 C ATOM 0 H THR A 13 3.755 6.689 0.161 1.00 0.00 H new ATOM 0 HA THR A 13 1.954 8.678 -1.169 1.00 0.00 H new ATOM 0 HB THR A 13 3.402 8.646 -3.050 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.356 7.553 -1.223 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.109 10.251 -2.206 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.469 10.588 -1.603 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.664 9.805 -0.541 1.00 0.00 H new ATOM 188 N ALA A 14 2.693 5.673 -2.459 1.00 0.00 N ATOM 189 CA ALA A 14 2.094 4.498 -3.139 1.00 0.00 C ATOM 190 C ALA A 14 1.948 3.308 -2.167 1.00 0.00 C ATOM 191 O ALA A 14 2.878 2.588 -1.805 1.00 0.00 O ATOM 192 CB ALA A 14 2.958 4.145 -4.363 1.00 0.00 C ATOM 193 OXT ALA A 14 0.654 3.142 -1.748 1.00 0.00 O ATOM 0 H ALA A 14 3.713 5.661 -2.444 1.00 0.00 H new ATOM 0 HA ALA A 14 1.087 4.739 -3.478 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.530 3.282 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.986 4.994 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.971 3.908 -4.037 1.00 0.00 H new TER 200 ALA A 14