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 10:sc= 0.745 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 41:sc= 0.296 USER MOD Single : A 13 THR OG1 : rot 107:sc= 0.00189 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.694 -9.063 3.530 1.00 0.00 C HETATM 2 O ACE A 1 4.207 -9.383 2.456 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.458 -10.108 4.615 1.00 0.00 C HETATM 0 H1 ACE A 1 4.007 -9.829 5.514 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.393 -10.162 4.842 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.804 -11.080 4.265 1.00 0.00 H new ATOM 7 N ILE A 2 3.309 -7.814 3.834 1.00 0.00 N ATOM 8 CA ILE A 2 3.469 -6.665 2.891 1.00 0.00 C ATOM 9 C ILE A 2 4.896 -6.046 3.008 1.00 0.00 C ATOM 10 O ILE A 2 5.447 -5.905 4.106 1.00 0.00 O ATOM 11 CB ILE A 2 2.330 -5.592 3.014 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.209 -4.904 4.407 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.965 -6.151 2.540 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.511 -3.537 4.378 1.00 0.00 C ATOM 0 H ILE A 2 2.882 -7.560 4.725 1.00 0.00 H new ATOM 0 HA ILE A 2 3.363 -7.066 1.883 1.00 0.00 H new ATOM 0 HB ILE A 2 2.639 -4.794 2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.661 -5.564 5.079 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.208 -4.780 4.826 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.201 -5.380 2.640 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.039 -6.455 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.693 -7.012 3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.469 -3.128 5.388 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.069 -2.857 3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.499 -3.654 3.991 1.00 0.00 H new ATOM 26 N TRP A 3 5.472 -5.667 1.853 1.00 0.00 N ATOM 27 CA TRP A 3 6.841 -5.085 1.781 1.00 0.00 C ATOM 28 C TRP A 3 6.796 -3.835 0.862 1.00 0.00 C ATOM 29 O TRP A 3 6.499 -3.940 -0.334 1.00 0.00 O ATOM 30 CB TRP A 3 7.876 -6.132 1.273 1.00 0.00 C ATOM 31 CG TRP A 3 7.968 -7.441 2.082 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.283 -7.543 3.454 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.608 -8.722 1.692 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.147 -8.860 3.930 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.719 -9.572 2.822 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.120 -9.229 0.459 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.347 -10.934 2.726 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.768 -10.577 0.387 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.880 -11.417 1.502 1.00 0.00 C ATOM 0 H TRP A 3 5.013 -5.751 0.946 1.00 0.00 H new ATOM 0 HA TRP A 3 7.166 -4.790 2.779 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.632 -6.383 0.241 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.861 -5.665 1.263 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.592 -6.709 4.066 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.323 -9.209 4.872 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.023 -8.586 -0.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.423 -11.587 3.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.402 -10.980 -0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.600 -12.456 1.414 1.00 0.00 H new ATOM 50 N GLY A 4 7.084 -2.655 1.436 1.00 0.00 N ATOM 51 CA GLY A 4 7.076 -1.376 0.685 1.00 0.00 C ATOM 52 C GLY A 4 5.711 -0.651 0.659 1.00 0.00 C ATOM 53 O GLY A 4 4.646 -1.271 0.757 1.00 0.00 O ATOM 0 H GLY A 4 7.327 -2.554 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.818 -0.709 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.388 -1.571 -0.341 1.00 0.00 H new HETATM 57 N SET A 5 5.768 0.682 0.493 1.00 0.00 N HETATM 58 CA SET A 5 4.555 1.543 0.434 1.00 0.00 C HETATM 59 CB SET A 5 4.192 1.771 -1.063 1.00 0.00 C HETATM 60 OG SET A 5 4.860 2.547 -1.755 1.00 0.00 O HETATM 61 NT SET A 5 3.572 3.582 1.547 1.00 0.00 N HETATM 62 C SET A 5 4.826 2.860 1.222 1.00 0.00 C HETATM 0 HA SET A 5 3.694 1.072 0.908 1.00 0.00 H new HETATM 0 H SET A 5 3.087 4.284 0.988 1.00 0.00 H new ATOM 68 N SER A 6 3.153 1.071 -1.561 1.00 0.00 N ATOM 69 CA SER A 6 2.708 1.169 -2.977 1.00 0.00 C ATOM 70 C SER A 6 1.256 0.632 -3.071 1.00 0.00 C ATOM 71 O SER A 6 0.954 -0.489 -2.642 1.00 0.00 O ATOM 72 CB SER A 6 3.617 0.371 -3.950 1.00 0.00 C ATOM 73 OG SER A 6 4.895 0.982 -4.088 1.00 0.00 O ATOM 0 HA SER A 6 2.766 2.216 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.737 -0.649 -3.584 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.137 0.304 -4.926 1.00 0.00 H new ATOM 0 HG SER A 6 4.994 1.688 -3.415 1.00 0.00 H new ATOM 79 N GLY A 7 0.367 1.441 -3.661 1.00 0.00 N ATOM 80 CA GLY A 7 -1.052 1.070 -3.832 1.00 0.00 C ATOM 81 C GLY A 7 -1.784 2.166 -4.616 1.00 0.00 C ATOM 82 O GLY A 7 -1.817 2.127 -5.849 1.00 0.00 O ATOM 0 H GLY A 7 0.603 2.362 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.128 0.120 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.521 0.932 -2.858 1.00 0.00 H new ATOM 86 N LYS A 8 -2.378 3.123 -3.884 1.00 0.00 N ATOM 87 CA LYS A 8 -3.115 4.268 -4.493 1.00 0.00 C ATOM 88 C LYS A 8 -3.175 5.399 -3.420 1.00 0.00 C ATOM 89 O LYS A 8 -2.226 6.183 -3.326 1.00 0.00 O ATOM 90 CB LYS A 8 -4.467 3.832 -5.148 1.00 0.00 C ATOM 91 CG LYS A 8 -5.155 4.933 -5.986 1.00 0.00 C ATOM 92 CD LYS A 8 -6.503 4.479 -6.581 1.00 0.00 C ATOM 93 CE LYS A 8 -7.187 5.589 -7.400 1.00 0.00 C ATOM 94 NZ LYS A 8 -8.473 5.122 -7.957 1.00 0.00 N ATOM 0 H LYS A 8 -2.368 3.135 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.593 4.678 -5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.285 2.967 -5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.150 3.510 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.317 5.811 -5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.490 5.236 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.341 3.609 -7.217 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.166 4.165 -5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.356 6.461 -6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.530 5.905 -8.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.913 5.889 -8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.306 4.305 -8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.107 4.843 -7.181 1.00 0.00 H new ATOM 108 N LEU A 9 -4.260 5.488 -2.623 1.00 0.00 N ATOM 109 CA LEU A 9 -4.409 6.519 -1.549 1.00 0.00 C ATOM 110 C LEU A 9 -3.841 6.082 -0.154 1.00 0.00 C ATOM 111 O LEU A 9 -3.514 6.963 0.646 1.00 0.00 O ATOM 112 CB LEU A 9 -5.889 7.005 -1.435 1.00 0.00 C ATOM 113 CG LEU A 9 -6.560 7.607 -2.705 1.00 0.00 C ATOM 114 CD1 LEU A 9 -8.051 7.896 -2.444 1.00 0.00 C ATOM 115 CD2 LEU A 9 -5.863 8.886 -3.214 1.00 0.00 C ATOM 0 H LEU A 9 -5.058 4.857 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.788 7.358 -1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.494 6.160 -1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.934 7.755 -0.646 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.459 6.855 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.503 8.316 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.561 6.969 -2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.146 8.607 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.380 9.254 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.889 9.649 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.827 8.660 -3.466 1.00 0.00 H new ATOM 127 N ILE A 10 -3.736 4.767 0.152 1.00 0.00 N ATOM 128 CA ILE A 10 -3.197 4.247 1.439 1.00 0.00 C ATOM 129 C ILE A 10 -1.885 3.477 1.105 1.00 0.00 C ATOM 130 O ILE A 10 -1.779 2.715 0.135 1.00 0.00 O ATOM 131 CB ILE A 10 -4.262 3.362 2.183 1.00 0.00 C ATOM 132 CG1 ILE A 10 -5.506 4.159 2.681 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.736 2.462 3.335 1.00 0.00 C ATOM 134 CD1 ILE A 10 -5.244 5.178 3.806 1.00 0.00 C ATOM 0 H ILE A 10 -4.024 4.029 -0.490 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.971 5.058 2.132 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.560 2.687 1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.939 4.687 1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.255 3.447 3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.566 1.902 3.767 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.994 1.766 2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.279 3.085 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.178 5.673 4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.845 4.662 4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.524 5.921 3.463 1.00 0.00 H new ATOM 146 N ASP A 11 -0.902 3.683 1.988 1.00 0.00 N ATOM 147 CA ASP A 11 0.431 3.029 1.894 1.00 0.00 C ATOM 148 C ASP A 11 0.431 1.499 2.237 1.00 0.00 C ATOM 149 O ASP A 11 1.191 0.761 1.602 1.00 0.00 O ATOM 150 CB ASP A 11 1.442 3.857 2.742 1.00 0.00 C ATOM 151 CG ASP A 11 2.899 3.357 2.686 1.00 0.00 C ATOM 152 OD1 ASP A 11 3.361 2.724 3.639 1.00 0.00 O ATOM 0 H ASP A 11 -0.996 4.305 2.791 1.00 0.00 H new ATOM 0 HA ASP A 11 0.743 3.035 0.850 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.415 4.893 2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.112 3.853 3.781 1.00 0.00 H new ATOM 157 N THR A 12 -0.380 1.024 3.211 1.00 0.00 N ATOM 158 CA THR A 12 -0.443 -0.414 3.599 1.00 0.00 C ATOM 159 C THR A 12 -1.354 -1.195 2.597 1.00 0.00 C ATOM 160 O THR A 12 -2.554 -1.383 2.819 1.00 0.00 O ATOM 161 CB THR A 12 -0.869 -0.567 5.093 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.169 -0.032 5.331 1.00 0.00 O ATOM 163 CG2 THR A 12 0.097 0.085 6.100 1.00 0.00 C ATOM 0 H THR A 12 -1.008 1.620 3.751 1.00 0.00 H new ATOM 0 HA THR A 12 0.549 -0.861 3.531 1.00 0.00 H new ATOM 0 HB THR A 12 -0.855 -1.645 5.257 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.761 -0.266 4.586 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.275 -0.069 7.113 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.084 -0.368 6.003 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.167 1.154 5.898 1.00 0.00 H new ATOM 171 N THR A 13 -0.744 -1.624 1.477 1.00 0.00 N ATOM 172 CA THR A 13 -1.438 -2.363 0.382 1.00 0.00 C ATOM 173 C THR A 13 -0.459 -3.449 -0.164 1.00 0.00 C ATOM 174 O THR A 13 -0.679 -4.632 0.106 1.00 0.00 O ATOM 175 CB THR A 13 -2.023 -1.379 -0.688 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.903 -0.438 -0.078 1.00 0.00 O ATOM 177 CG2 THR A 13 -2.826 -2.062 -1.810 1.00 0.00 C ATOM 0 H THR A 13 0.248 -1.472 1.296 1.00 0.00 H new ATOM 0 HA THR A 13 -2.320 -2.887 0.749 1.00 0.00 H new ATOM 0 HB THR A 13 -1.144 -0.907 -1.127 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.473 0.442 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.194 -1.307 -2.505 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.183 -2.764 -2.342 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.670 -2.599 -1.378 1.00 0.00 H new ATOM 185 N ALA A 14 0.595 -3.069 -0.923 1.00 0.00 N ATOM 186 CA ALA A 14 1.586 -4.019 -1.481 1.00 0.00 C ATOM 187 C ALA A 14 2.994 -3.453 -1.210 1.00 0.00 C ATOM 188 O ALA A 14 3.528 -2.568 -1.879 1.00 0.00 O ATOM 189 CB ALA A 14 1.311 -4.231 -2.982 1.00 0.00 C ATOM 190 OXT ALA A 14 3.583 -4.035 -0.120 1.00 0.00 O ATOM 0 H ALA A 14 0.782 -2.096 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 14 1.512 -4.998 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.041 -4.930 -3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.308 -4.636 -3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.390 -3.278 -3.505 1.00 0.00 H new TER 197 ALA A 14