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 -144:sc= 0.0213 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.207 -6.644 -9.680 1.00 0.00 C HETATM 2 O ACE A 1 4.401 -5.786 -10.047 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.529 -6.830 -10.417 1.00 0.00 C HETATM 0 H1 ACE A 1 7.357 -6.660 -9.728 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.587 -7.845 -10.810 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.590 -6.118 -11.240 1.00 0.00 H new ATOM 7 N ILE A 2 5.010 -7.462 -8.636 1.00 0.00 N ATOM 8 CA ILE A 2 3.775 -7.428 -7.795 1.00 0.00 C ATOM 9 C ILE A 2 4.075 -6.566 -6.526 1.00 0.00 C ATOM 10 O ILE A 2 5.104 -6.721 -5.859 1.00 0.00 O ATOM 11 CB ILE A 2 3.256 -8.867 -7.433 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.141 -9.875 -8.620 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.920 -8.858 -6.641 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.207 -9.481 -9.780 1.00 0.00 C ATOM 0 H ILE A 2 5.688 -8.165 -8.341 1.00 0.00 H new ATOM 0 HA ILE A 2 2.963 -6.972 -8.361 1.00 0.00 H new ATOM 0 HB ILE A 2 4.059 -9.234 -6.794 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.139 -10.035 -9.027 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.802 -10.831 -8.222 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.619 -9.883 -6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.055 -8.314 -5.706 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.147 -8.371 -7.236 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.217 -10.265 -10.538 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.192 -9.354 -9.403 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.550 -8.545 -10.221 1.00 0.00 H new ATOM 26 N TRP A 3 3.127 -5.675 -6.199 1.00 0.00 N ATOM 27 CA TRP A 3 3.225 -4.765 -5.023 1.00 0.00 C ATOM 28 C TRP A 3 2.759 -5.430 -3.688 1.00 0.00 C ATOM 29 O TRP A 3 1.978 -6.388 -3.662 1.00 0.00 O ATOM 30 CB TRP A 3 2.497 -3.415 -5.309 1.00 0.00 C ATOM 31 CG TRP A 3 0.977 -3.462 -5.539 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.375 -3.675 -6.788 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.061 -3.417 -4.628 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.026 -3.775 -6.690 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.273 -3.625 -5.335 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.068 -3.282 -3.219 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.497 -3.722 -4.630 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.284 -3.390 -2.545 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.481 -3.604 -3.239 1.00 0.00 C ATOM 0 H TRP A 3 2.267 -5.557 -6.735 1.00 0.00 H new ATOM 0 HA TRP A 3 4.282 -4.547 -4.873 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.690 -2.745 -4.471 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.956 -2.965 -6.189 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.922 -3.753 -7.716 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.701 -3.923 -7.440 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.849 -3.099 -2.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.425 -3.884 -5.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.303 -3.307 -1.468 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.407 -3.679 -2.689 1.00 0.00 H new ATOM 50 N GLY A 4 3.258 -4.859 -2.585 1.00 0.00 N ATOM 51 CA GLY A 4 2.942 -5.308 -1.207 1.00 0.00 C ATOM 52 C GLY A 4 2.147 -4.238 -0.429 1.00 0.00 C ATOM 53 O GLY A 4 2.456 -3.044 -0.511 1.00 0.00 O ATOM 0 H GLY A 4 3.898 -4.066 -2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.365 -6.232 -1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.867 -5.533 -0.676 1.00 0.00 H new HETATM 57 N SET A 5 1.139 -4.670 0.354 1.00 0.00 N HETATM 58 CA SET A 5 0.287 -3.741 1.150 1.00 0.00 C HETATM 59 CB SET A 5 1.043 -3.257 2.427 1.00 0.00 C HETATM 60 OG SET A 5 1.183 -4.007 3.399 1.00 0.00 O HETATM 61 NT SET A 5 -2.103 -3.404 1.838 1.00 0.00 N HETATM 62 C SET A 5 -1.082 -4.414 1.463 1.00 0.00 C HETATM 0 HA SET A 5 0.075 -2.845 0.567 1.00 0.00 H new HETATM 0 H SET A 5 -2.320 -3.033 2.763 1.00 0.00 H new ATOM 68 N SER A 6 1.543 -2.007 2.392 1.00 0.00 N ATOM 69 CA SER A 6 2.310 -1.397 3.507 1.00 0.00 C ATOM 70 C SER A 6 2.430 0.126 3.226 1.00 0.00 C ATOM 71 O SER A 6 2.798 0.553 2.125 1.00 0.00 O ATOM 72 CB SER A 6 3.719 -2.024 3.661 1.00 0.00 C ATOM 73 OG SER A 6 4.385 -1.507 4.810 1.00 0.00 O ATOM 0 HA SER A 6 1.782 -1.582 4.443 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.632 -3.107 3.743 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.312 -1.819 2.770 1.00 0.00 H new ATOM 0 HG SER A 6 5.271 -1.918 4.887 1.00 0.00 H new ATOM 79 N GLY A 7 2.134 0.933 4.251 1.00 0.00 N ATOM 80 CA GLY A 7 2.207 2.403 4.140 1.00 0.00 C ATOM 81 C GLY A 7 1.742 3.062 5.443 1.00 0.00 C ATOM 82 O GLY A 7 2.542 3.237 6.367 1.00 0.00 O ATOM 0 H GLY A 7 1.841 0.598 5.169 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.230 2.707 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.585 2.743 3.312 1.00 0.00 H new ATOM 86 N LYS A 8 0.452 3.440 5.496 1.00 0.00 N ATOM 87 CA LYS A 8 -0.145 4.086 6.699 1.00 0.00 C ATOM 88 C LYS A 8 -1.689 3.883 6.673 1.00 0.00 C ATOM 89 O LYS A 8 -2.175 2.922 7.276 1.00 0.00 O ATOM 90 CB LYS A 8 0.355 5.557 6.893 1.00 0.00 C ATOM 91 CG LYS A 8 -0.011 6.242 8.234 1.00 0.00 C ATOM 92 CD LYS A 8 0.544 5.599 9.526 1.00 0.00 C ATOM 93 CE LYS A 8 2.082 5.578 9.628 1.00 0.00 C ATOM 94 NZ LYS A 8 2.521 4.998 10.914 1.00 0.00 N ATOM 0 H LYS A 8 -0.204 3.313 4.725 1.00 0.00 H new ATOM 0 HA LYS A 8 0.207 3.598 7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.440 5.564 6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.045 6.163 6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.337 7.274 8.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.098 6.275 8.312 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.144 6.139 10.384 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.175 4.575 9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.497 4.998 8.803 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.470 6.592 9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.560 4.996 10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.143 5.567 11.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.169 4.023 10.993 1.00 0.00 H new ATOM 108 N LEU A 9 -2.449 4.761 5.987 1.00 0.00 N ATOM 109 CA LEU A 9 -3.938 4.663 5.895 1.00 0.00 C ATOM 110 C LEU A 9 -4.484 3.896 4.644 1.00 0.00 C ATOM 111 O LEU A 9 -5.626 3.432 4.708 1.00 0.00 O ATOM 112 CB LEU A 9 -4.593 6.077 6.009 1.00 0.00 C ATOM 113 CG LEU A 9 -4.306 6.917 7.288 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.919 8.325 7.159 1.00 0.00 C ATOM 115 CD2 LEU A 9 -4.809 6.246 8.583 1.00 0.00 C ATOM 0 H LEU A 9 -2.060 5.557 5.481 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.230 4.048 6.746 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.274 6.663 5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.673 5.952 5.928 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.221 6.990 7.367 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.708 8.898 8.062 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.485 8.833 6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.998 8.241 7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.577 6.883 9.437 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.887 6.099 8.522 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.318 5.281 8.707 1.00 0.00 H new ATOM 127 N ILE A 10 -3.725 3.766 3.529 1.00 0.00 N ATOM 128 CA ILE A 10 -4.176 3.051 2.297 1.00 0.00 C ATOM 129 C ILE A 10 -3.169 1.904 1.971 1.00 0.00 C ATOM 130 O ILE A 10 -1.949 2.041 2.133 1.00 0.00 O ATOM 131 CB ILE A 10 -4.460 4.018 1.088 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.281 4.917 0.596 1.00 0.00 C ATOM 133 CG2 ILE A 10 -5.709 4.895 1.359 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.342 4.261 -0.429 1.00 0.00 C ATOM 0 H ILE A 10 -2.784 4.151 3.452 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.148 2.597 2.490 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.630 3.326 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.696 5.824 0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.692 5.222 1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.883 5.554 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.579 4.254 1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.545 5.495 2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.558 4.965 -0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.891 3.370 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.910 3.982 -1.316 1.00 0.00 H new ATOM 146 N ASP A 11 -3.704 0.766 1.492 1.00 0.00 N ATOM 147 CA ASP A 11 -2.890 -0.426 1.129 1.00 0.00 C ATOM 148 C ASP A 11 -2.158 -0.321 -0.251 1.00 0.00 C ATOM 149 O ASP A 11 -0.966 -0.639 -0.302 1.00 0.00 O ATOM 150 CB ASP A 11 -3.784 -1.694 1.288 1.00 0.00 C ATOM 151 CG ASP A 11 -3.095 -3.045 1.007 1.00 0.00 C ATOM 152 OD1 ASP A 11 -3.433 -3.706 0.023 1.00 0.00 O ATOM 0 H ASP A 11 -4.705 0.639 1.344 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.049 -0.497 1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.176 -1.713 2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.639 -1.598 0.619 1.00 0.00 H new ATOM 157 N THR A 12 -2.836 0.098 -1.343 1.00 0.00 N ATOM 158 CA THR A 12 -2.216 0.212 -2.696 1.00 0.00 C ATOM 159 C THR A 12 -1.294 1.466 -2.838 1.00 0.00 C ATOM 160 O THR A 12 -1.729 2.550 -3.237 1.00 0.00 O ATOM 161 CB THR A 12 -3.299 0.031 -3.805 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.658 -0.064 -5.073 1.00 0.00 O ATOM 163 CG2 THR A 12 -4.409 1.096 -3.910 1.00 0.00 C ATOM 0 H THR A 12 -3.820 0.366 -1.320 1.00 0.00 H new ATOM 0 HA THR A 12 -1.515 -0.611 -2.838 1.00 0.00 H new ATOM 0 HB THR A 12 -3.820 -0.877 -3.501 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.334 -0.179 -5.773 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.086 0.837 -4.724 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.965 1.135 -2.974 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.961 2.070 -4.107 1.00 0.00 H new ATOM 171 N THR A 13 -0.005 1.282 -2.502 1.00 0.00 N ATOM 172 CA THR A 13 1.030 2.355 -2.567 1.00 0.00 C ATOM 173 C THR A 13 1.784 2.328 -3.933 1.00 0.00 C ATOM 174 O THR A 13 1.655 3.284 -4.703 1.00 0.00 O ATOM 175 CB THR A 13 1.972 2.343 -1.321 1.00 0.00 C ATOM 176 OG1 THR A 13 2.587 1.071 -1.134 1.00 0.00 O ATOM 177 CG2 THR A 13 1.284 2.738 -0.002 1.00 0.00 C ATOM 0 H THR A 13 0.359 0.387 -2.176 1.00 0.00 H new ATOM 0 HA THR A 13 0.522 3.318 -2.523 1.00 0.00 H new ATOM 0 HB THR A 13 2.719 3.102 -1.551 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.667 0.884 -0.175 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.009 2.703 0.811 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.884 3.748 -0.089 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.471 2.042 0.207 1.00 0.00 H new ATOM 185 N ALA A 14 2.548 1.257 -4.243 1.00 0.00 N ATOM 186 CA ALA A 14 3.297 1.138 -5.518 1.00 0.00 C ATOM 187 C ALA A 14 2.396 0.615 -6.662 1.00 0.00 C ATOM 188 O ALA A 14 1.751 -0.432 -6.612 1.00 0.00 O ATOM 189 CB ALA A 14 4.506 0.212 -5.293 1.00 0.00 C ATOM 190 OXT ALA A 14 2.395 1.456 -7.744 1.00 0.00 O ATOM 0 H ALA A 14 2.664 0.455 -3.623 1.00 0.00 H new ATOM 0 HA ALA A 14 3.644 2.125 -5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.067 0.114 -6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.150 0.636 -4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.158 -0.771 -4.975 1.00 0.00 H new TER 197 ALA A 14