USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 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 CB :(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 Single : A 6 SER OG : rot -158:sc= 0.58 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 0.0338 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -26:sc= 0.0178 USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.115 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.454 6.133 11.012 1.00 0.00 C HETATM 2 O ACE A 1 1.445 5.987 11.705 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.823 6.295 11.666 1.00 0.00 C HETATM 0 H1 ACE A 1 4.480 5.490 11.338 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.253 7.254 11.378 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.715 6.257 12.750 1.00 0.00 H new ATOM 7 N ILE A 2 2.452 6.168 9.672 1.00 0.00 N ATOM 8 CA ILE A 2 1.214 6.026 8.845 1.00 0.00 C ATOM 9 C ILE A 2 1.339 4.699 8.023 1.00 0.00 C ATOM 10 O ILE A 2 2.410 4.357 7.506 1.00 0.00 O ATOM 11 CB ILE A 2 0.959 7.289 7.938 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.931 8.658 8.689 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.302 7.179 7.039 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.159 8.842 9.762 1.00 0.00 C ATOM 0 H ILE A 2 3.299 6.295 9.118 1.00 0.00 H new ATOM 0 HA ILE A 2 0.337 5.968 9.489 1.00 0.00 H new ATOM 0 HB ILE A 2 1.846 7.283 7.304 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.902 8.805 9.163 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.815 9.449 7.948 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.407 8.088 6.446 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.201 6.322 6.374 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.185 7.050 7.665 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.068 9.833 10.206 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.142 8.739 9.303 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.039 8.085 10.537 1.00 0.00 H new ATOM 26 N TRP A 3 0.213 3.973 7.880 1.00 0.00 N ATOM 27 CA TRP A 3 0.164 2.693 7.126 1.00 0.00 C ATOM 28 C TRP A 3 -0.056 2.919 5.599 1.00 0.00 C ATOM 29 O TRP A 3 -1.168 3.166 5.126 1.00 0.00 O ATOM 30 CB TRP A 3 -0.790 1.648 7.761 1.00 0.00 C ATOM 31 CG TRP A 3 -2.308 1.873 7.955 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.150 2.911 7.479 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.163 0.994 8.606 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.496 2.702 7.827 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.483 1.504 8.517 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.921 -0.254 9.242 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -5.567 0.775 9.060 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.005 -0.953 9.775 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.308 -0.446 9.685 1.00 0.00 C ATOM 0 H TRP A 3 -0.684 4.249 8.278 1.00 0.00 H new ATOM 0 HA TRP A 3 1.151 2.239 7.211 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.690 0.741 7.165 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.386 1.426 8.749 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.798 3.762 6.915 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.298 3.297 7.618 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.920 -0.653 9.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.575 1.156 8.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.837 -1.901 10.265 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.127 -1.010 10.107 1.00 0.00 H new ATOM 50 N GLY A 4 1.042 2.823 4.837 1.00 0.00 N ATOM 51 CA GLY A 4 1.029 3.005 3.362 1.00 0.00 C ATOM 52 C GLY A 4 0.285 1.915 2.550 1.00 0.00 C ATOM 53 O GLY A 4 -0.640 2.256 1.809 1.00 0.00 O ATOM 0 H GLY A 4 1.967 2.618 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.574 3.970 3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.060 3.050 3.012 1.00 0.00 H new ATOM 57 N GLU A 5 0.690 0.632 2.670 1.00 0.00 N ATOM 58 CA GLU A 5 0.036 -0.495 1.947 1.00 0.00 C ATOM 59 C GLU A 5 -0.740 -1.352 2.987 1.00 0.00 C ATOM 60 O GLU A 5 -0.185 -2.266 3.606 1.00 0.00 O ATOM 61 CB GLU A 5 1.115 -1.264 1.137 1.00 0.00 C ATOM 62 CG GLU A 5 0.581 -2.395 0.225 1.00 0.00 C ATOM 63 CD GLU A 5 1.688 -2.986 -0.668 1.00 0.00 C ATOM 64 OE1 GLU A 5 2.636 -3.592 -0.162 1.00 0.00 O ATOM 0 H GLU A 5 1.469 0.344 3.262 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.699 -0.159 1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.659 -0.549 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.833 -1.693 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.151 -3.185 0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.222 -2.007 -0.402 1.00 0.00 H new ATOM 71 N SER A 6 -2.032 -1.024 3.169 1.00 0.00 N ATOM 72 CA SER A 6 -2.934 -1.727 4.118 1.00 0.00 C ATOM 73 C SER A 6 -4.286 -1.970 3.397 1.00 0.00 C ATOM 74 O SER A 6 -5.072 -1.035 3.201 1.00 0.00 O ATOM 75 CB SER A 6 -3.081 -0.923 5.433 1.00 0.00 C ATOM 76 OG SER A 6 -3.612 0.383 5.220 1.00 0.00 O ATOM 0 H SER A 6 -2.487 -0.263 2.664 1.00 0.00 H new ATOM 0 HA SER A 6 -2.519 -2.691 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.731 -1.468 6.117 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.107 -0.841 5.915 1.00 0.00 H new ATOM 0 HG SER A 6 -3.366 0.963 5.971 1.00 0.00 H new ATOM 82 N GLY A 7 -4.539 -3.226 2.988 1.00 0.00 N ATOM 83 CA GLY A 7 -5.786 -3.594 2.270 1.00 0.00 C ATOM 84 C GLY A 7 -5.614 -3.651 0.738 1.00 0.00 C ATOM 85 O GLY A 7 -5.704 -4.731 0.148 1.00 0.00 O ATOM 0 H GLY A 7 -3.901 -4.007 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.129 -4.565 2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.565 -2.871 2.515 1.00 0.00 H new ATOM 89 N LYS A 8 -5.377 -2.485 0.107 1.00 0.00 N ATOM 90 CA LYS A 8 -5.183 -2.375 -1.365 1.00 0.00 C ATOM 91 C LYS A 8 -3.869 -3.040 -1.888 1.00 0.00 C ATOM 92 O LYS A 8 -2.836 -3.048 -1.210 1.00 0.00 O ATOM 93 CB LYS A 8 -5.352 -0.893 -1.822 1.00 0.00 C ATOM 94 CG LYS A 8 -4.498 0.242 -1.191 1.00 0.00 C ATOM 95 CD LYS A 8 -2.993 0.231 -1.529 1.00 0.00 C ATOM 96 CE LYS A 8 -2.277 1.535 -1.136 1.00 0.00 C ATOM 97 NZ LYS A 8 -0.830 1.461 -1.429 1.00 0.00 N ATOM 0 H LYS A 8 -5.313 -1.591 0.595 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.970 -2.964 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.172 -0.868 -2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.398 -0.629 -1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.913 1.199 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.606 0.190 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.518 -0.606 -1.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.868 0.063 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.718 2.372 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.426 1.729 -0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.468 2.415 -1.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.329 1.068 -0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.674 0.849 -2.255 1.00 0.00 H new ATOM 111 N LEU A 9 -3.933 -3.592 -3.114 1.00 0.00 N ATOM 112 CA LEU A 9 -2.773 -4.272 -3.769 1.00 0.00 C ATOM 113 C LEU A 9 -1.920 -3.383 -4.741 1.00 0.00 C ATOM 114 O LEU A 9 -1.412 -3.879 -5.752 1.00 0.00 O ATOM 115 CB LEU A 9 -3.255 -5.637 -4.361 1.00 0.00 C ATOM 116 CG LEU A 9 -4.474 -5.702 -5.334 1.00 0.00 C ATOM 117 CD1 LEU A 9 -4.273 -4.941 -6.658 1.00 0.00 C ATOM 118 CD2 LEU A 9 -4.837 -7.169 -5.636 1.00 0.00 C ATOM 0 H LEU A 9 -4.779 -3.586 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.030 -4.476 -2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.405 -6.077 -4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.484 -6.289 -3.518 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.289 -5.200 -4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.167 -5.039 -7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.090 -3.887 -6.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.419 -5.358 -7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.689 -7.201 -6.316 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.985 -7.667 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.095 -7.679 -4.708 1.00 0.00 H new ATOM 130 N ILE A 10 -1.700 -2.091 -4.412 1.00 0.00 N ATOM 131 CA ILE A 10 -0.887 -1.152 -5.252 1.00 0.00 C ATOM 132 C ILE A 10 0.494 -1.079 -4.548 1.00 0.00 C ATOM 133 O ILE A 10 0.745 -0.167 -3.752 1.00 0.00 O ATOM 134 CB ILE A 10 -1.596 0.236 -5.464 1.00 0.00 C ATOM 135 CG1 ILE A 10 -3.055 0.138 -6.002 1.00 0.00 C ATOM 136 CG2 ILE A 10 -0.778 1.202 -6.362 1.00 0.00 C ATOM 137 CD1 ILE A 10 -3.226 -0.752 -7.244 1.00 0.00 C ATOM 0 H ILE A 10 -2.073 -1.662 -3.565 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.767 -1.505 -6.276 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.649 0.648 -4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.695 -0.245 -5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.408 1.142 -6.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.318 2.142 -6.471 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.192 1.392 -5.903 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.632 0.751 -7.344 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.274 -0.759 -7.545 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.617 -0.361 -8.059 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.909 -1.768 -7.010 1.00 0.00 H new HETATM 149 N SET A 11 1.375 -2.063 -4.831 1.00 0.00 N HETATM 150 CA SET A 11 2.712 -2.145 -4.176 1.00 0.00 C HETATM 151 CB SET A 11 3.824 -2.506 -5.210 1.00 0.00 C HETATM 152 OG SET A 11 4.562 -3.481 -5.025 1.00 0.00 O HETATM 153 NT SET A 11 1.569 -2.773 -1.984 1.00 0.00 N HETATM 154 C SET A 11 2.624 -3.138 -2.968 1.00 0.00 C HETATM 0 HA SET A 11 3.001 -1.172 -3.779 1.00 0.00 H new HETATM 0 H SET A 11 1.286 -2.235 -5.832 1.00 0.00 H new ATOM 160 N THR A 12 3.977 -1.698 -6.288 1.00 0.00 N ATOM 161 CA THR A 12 5.014 -1.930 -7.342 1.00 0.00 C ATOM 162 C THR A 12 6.461 -1.652 -6.821 1.00 0.00 C ATOM 163 O THR A 12 7.280 -2.575 -6.808 1.00 0.00 O ATOM 164 CB THR A 12 4.690 -1.191 -8.679 1.00 0.00 C ATOM 165 OG1 THR A 12 4.565 0.215 -8.483 1.00 0.00 O ATOM 166 CG2 THR A 12 3.422 -1.690 -9.396 1.00 0.00 C ATOM 0 HA THR A 12 4.980 -2.993 -7.581 1.00 0.00 H new ATOM 0 HB THR A 12 5.542 -1.420 -9.319 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.288 0.393 -7.560 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.275 -1.121 -10.314 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.533 -2.747 -9.638 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.559 -1.556 -8.744 1.00 0.00 H new ATOM 174 N THR A 13 6.765 -0.412 -6.385 1.00 0.00 N ATOM 175 CA THR A 13 8.101 -0.041 -5.837 1.00 0.00 C ATOM 176 C THR A 13 7.989 -0.065 -4.281 1.00 0.00 C ATOM 177 O THR A 13 7.704 0.954 -3.642 1.00 0.00 O ATOM 178 CB THR A 13 8.616 1.317 -6.407 1.00 0.00 C ATOM 179 OG1 THR A 13 7.655 2.358 -6.239 1.00 0.00 O ATOM 180 CG2 THR A 13 9.021 1.271 -7.892 1.00 0.00 C ATOM 0 H THR A 13 6.100 0.362 -6.399 1.00 0.00 H new ATOM 0 HA THR A 13 8.858 -0.760 -6.151 1.00 0.00 H new ATOM 0 HB THR A 13 9.513 1.524 -5.824 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.285 2.319 -5.332 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.366 2.256 -8.206 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.823 0.545 -8.028 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.161 0.979 -8.495 1.00 0.00 H new ATOM 188 N ALA A 14 8.195 -1.257 -3.686 1.00 0.00 N ATOM 189 CA ALA A 14 8.111 -1.459 -2.217 1.00 0.00 C ATOM 190 C ALA A 14 9.117 -2.544 -1.779 1.00 0.00 C ATOM 191 O ALA A 14 10.092 -2.302 -1.069 1.00 0.00 O ATOM 192 CB ALA A 14 6.662 -1.791 -1.800 1.00 0.00 C ATOM 193 OXT ALA A 14 8.812 -3.795 -2.263 1.00 0.00 O ATOM 0 H ALA A 14 8.423 -2.106 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 14 8.382 -0.536 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.618 -1.936 -0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.005 -0.969 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.339 -2.703 -2.302 1.00 0.00 H new TER 200 ALA A 14