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 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 N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(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 N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 126:sc= 0.206 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -37:sc= 0.566 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.490 2.268 -5.862 1.00 0.00 C HETATM 2 O ACE A 1 -4.511 2.912 -6.113 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.694 2.541 -4.591 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.656 1.636 -3.984 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.681 2.844 -4.854 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.175 3.338 -4.024 1.00 0.00 H new ATOM 7 N ILE A 2 -2.991 1.311 -6.653 1.00 0.00 N ATOM 8 CA ILE A 2 -3.636 0.884 -7.937 1.00 0.00 C ATOM 9 C ILE A 2 -4.642 -0.292 -7.711 1.00 0.00 C ATOM 10 O ILE A 2 -5.799 -0.188 -8.127 1.00 0.00 O ATOM 11 CB ILE A 2 -2.618 0.650 -9.115 1.00 0.00 C ATOM 12 CG1 ILE A 2 -1.476 -0.378 -8.838 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.041 1.996 -9.621 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.734 -0.902 -10.078 1.00 0.00 C ATOM 0 H ILE A 2 -2.133 0.802 -6.438 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.231 1.729 -8.284 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.215 0.181 -9.897 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.749 0.086 -8.171 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.900 -1.229 -8.305 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.340 1.809 -10.435 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.853 2.628 -9.980 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.523 2.500 -8.805 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.037 -1.608 -9.769 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.440 -1.402 -10.740 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.271 -0.067 -10.605 1.00 0.00 H new ATOM 26 N TRP A 3 -4.214 -1.389 -7.055 1.00 0.00 N ATOM 27 CA TRP A 3 -5.077 -2.569 -6.762 1.00 0.00 C ATOM 28 C TRP A 3 -6.024 -2.341 -5.542 1.00 0.00 C ATOM 29 O TRP A 3 -7.236 -2.534 -5.671 1.00 0.00 O ATOM 30 CB TRP A 3 -4.204 -3.849 -6.587 1.00 0.00 C ATOM 31 CG TRP A 3 -3.359 -4.252 -7.806 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.864 -4.501 -9.096 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.984 -4.360 -7.918 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.837 -4.763 -10.022 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.678 -4.667 -9.269 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.944 -4.188 -6.969 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.330 -4.799 -9.680 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.377 -4.327 -7.396 1.00 0.00 C ATOM 39 CH2 TRP A 3 0.680 -4.626 -8.731 1.00 0.00 C ATOM 0 H TRP A 3 -3.260 -1.490 -6.709 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.733 -2.713 -7.621 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.536 -3.698 -5.739 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.860 -4.681 -6.331 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.915 -4.492 -9.346 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.925 -4.974 -11.016 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.170 -3.955 -5.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.087 -5.029 -10.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.180 -4.202 -6.685 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.713 -4.724 -9.031 1.00 0.00 H new ATOM 50 N GLY A 4 -5.474 -1.947 -4.379 1.00 0.00 N ATOM 51 CA GLY A 4 -6.272 -1.689 -3.161 1.00 0.00 C ATOM 52 C GLY A 4 -5.407 -0.993 -2.098 1.00 0.00 C ATOM 53 O GLY A 4 -5.197 0.221 -2.174 1.00 0.00 O ATOM 0 H GLY A 4 -4.473 -1.799 -4.255 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.132 -1.066 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.661 -2.628 -2.766 1.00 0.00 H new ATOM 57 N ASP A 5 -4.926 -1.768 -1.109 1.00 0.00 N ATOM 58 CA ASP A 5 -4.060 -1.251 -0.012 1.00 0.00 C ATOM 59 C ASP A 5 -2.906 -2.278 0.300 1.00 0.00 C ATOM 60 O ASP A 5 -3.019 -3.469 -0.018 1.00 0.00 O ATOM 61 CB ASP A 5 -4.949 -0.920 1.231 1.00 0.00 C ATOM 62 CG ASP A 5 -4.230 -0.119 2.336 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.742 -0.702 3.307 1.00 0.00 O ATOM 0 H ASP A 5 -5.120 -2.767 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.569 -0.326 -0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.820 -0.355 0.899 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.317 -1.853 1.657 1.00 0.00 H new ATOM 68 N SER A 6 -1.794 -1.840 0.940 1.00 0.00 N ATOM 69 CA SER A 6 -0.650 -2.733 1.280 1.00 0.00 C ATOM 70 C SER A 6 -0.916 -3.622 2.534 1.00 0.00 C ATOM 71 O SER A 6 -0.907 -4.848 2.396 1.00 0.00 O ATOM 72 CB SER A 6 0.654 -1.910 1.411 1.00 0.00 C ATOM 73 OG SER A 6 0.976 -1.249 0.191 1.00 0.00 O ATOM 0 H SER A 6 -1.662 -0.872 1.233 1.00 0.00 H new ATOM 0 HA SER A 6 -0.531 -3.434 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.543 -1.174 2.207 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.474 -2.568 1.698 1.00 0.00 H new ATOM 0 HG SER A 6 1.098 -0.291 0.360 1.00 0.00 H new ATOM 79 N GLY A 7 -1.144 -3.032 3.728 1.00 0.00 N ATOM 80 CA GLY A 7 -1.400 -3.802 4.973 1.00 0.00 C ATOM 81 C GLY A 7 -0.553 -3.398 6.200 1.00 0.00 C ATOM 82 O GLY A 7 -1.105 -3.274 7.297 1.00 0.00 O ATOM 0 H GLY A 7 -1.157 -2.021 3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.454 -3.697 5.232 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.226 -4.858 4.767 1.00 0.00 H new ATOM 86 N LYS A 8 0.772 -3.219 6.029 1.00 0.00 N ATOM 87 CA LYS A 8 1.695 -2.854 7.137 1.00 0.00 C ATOM 88 C LYS A 8 1.626 -1.350 7.551 1.00 0.00 C ATOM 89 O LYS A 8 1.224 -1.074 8.685 1.00 0.00 O ATOM 90 CB LYS A 8 3.119 -3.365 6.772 1.00 0.00 C ATOM 91 CG LYS A 8 4.148 -3.305 7.924 1.00 0.00 C ATOM 92 CD LYS A 8 5.539 -3.839 7.518 1.00 0.00 C ATOM 93 CE LYS A 8 6.619 -3.734 8.614 1.00 0.00 C ATOM 94 NZ LYS A 8 6.401 -4.680 9.732 1.00 0.00 N ATOM 0 H LYS A 8 1.236 -3.321 5.127 1.00 0.00 H new ATOM 0 HA LYS A 8 1.374 -3.353 8.052 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.042 -4.396 6.427 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.497 -2.777 5.936 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.246 -2.274 8.264 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.774 -3.885 8.768 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.440 -4.884 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.880 -3.292 6.639 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.597 -3.922 8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.636 -2.716 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.157 -4.564 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.481 -4.487 10.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.413 -5.655 9.369 1.00 0.00 H new ATOM 108 N LEU A 9 2.021 -0.402 6.673 1.00 0.00 N ATOM 109 CA LEU A 9 2.011 1.056 6.996 1.00 0.00 C ATOM 110 C LEU A 9 1.467 1.920 5.818 1.00 0.00 C ATOM 111 O LEU A 9 0.376 2.484 5.948 1.00 0.00 O ATOM 112 CB LEU A 9 3.409 1.551 7.493 1.00 0.00 C ATOM 113 CG LEU A 9 3.907 1.058 8.882 1.00 0.00 C ATOM 114 CD1 LEU A 9 5.392 1.414 9.083 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.075 1.621 10.053 1.00 0.00 C ATOM 0 H LEU A 9 2.353 -0.613 5.732 1.00 0.00 H new ATOM 0 HA LEU A 9 1.314 1.189 7.823 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.150 1.259 6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.390 2.641 7.513 1.00 0.00 H new ATOM 0 HG LEU A 9 3.783 -0.025 8.886 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.722 1.061 10.060 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.989 0.938 8.305 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.518 2.495 9.026 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.470 1.242 10.995 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.130 2.710 10.048 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.036 1.310 9.944 1.00 0.00 H new ATOM 127 N ILE A 10 2.199 2.035 4.687 1.00 0.00 N ATOM 128 CA ILE A 10 1.782 2.870 3.522 1.00 0.00 C ATOM 129 C ILE A 10 0.717 2.163 2.625 1.00 0.00 C ATOM 130 O ILE A 10 1.055 1.332 1.776 1.00 0.00 O ATOM 131 CB ILE A 10 3.045 3.421 2.757 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.726 4.495 1.674 1.00 0.00 C ATOM 133 CG2 ILE A 10 3.965 2.340 2.126 1.00 0.00 C ATOM 134 CD1 ILE A 10 2.131 5.810 2.202 1.00 0.00 C ATOM 0 H ILE A 10 3.090 1.558 4.550 1.00 0.00 H new ATOM 0 HA ILE A 10 1.253 3.748 3.892 1.00 0.00 H new ATOM 0 HB ILE A 10 3.593 3.893 3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.644 4.723 1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.030 4.065 0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.803 2.823 1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.342 1.681 2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.397 1.756 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.947 6.487 1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.192 5.604 2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.831 6.273 2.897 1.00 0.00 H new HETATM 146 N SET A 11 -0.571 2.516 2.811 1.00 0.00 N HETATM 147 CA SET A 11 -1.687 1.939 2.006 1.00 0.00 C HETATM 148 CB SET A 11 -1.784 2.519 0.555 1.00 0.00 C HETATM 149 OG SET A 11 -1.989 1.734 -0.375 1.00 0.00 O HETATM 150 NT SET A 11 -4.100 1.198 2.121 1.00 0.00 N HETATM 151 C SET A 11 -3.031 2.001 2.790 1.00 0.00 C HETATM 0 HA SET A 11 -1.453 0.886 1.852 1.00 0.00 H new HETATM 0 H SET A 11 -4.720 1.353 1.326 1.00 0.00 H new ATOM 157 N THR A 12 -1.639 3.849 0.352 1.00 0.00 N ATOM 158 CA THR A 12 -1.704 4.484 -1.004 1.00 0.00 C ATOM 159 C THR A 12 -0.589 4.122 -2.062 1.00 0.00 C ATOM 160 O THR A 12 -0.610 4.676 -3.166 1.00 0.00 O ATOM 161 CB THR A 12 -1.926 6.019 -0.822 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.342 6.595 -2.056 1.00 0.00 O ATOM 163 CG2 THR A 12 -0.716 6.823 -0.310 1.00 0.00 C ATOM 0 HA THR A 12 -2.558 4.020 -1.498 1.00 0.00 H new ATOM 0 HB THR A 12 -2.686 6.087 -0.044 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.871 6.158 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.988 7.875 -0.223 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.415 6.444 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.112 6.720 -1.011 1.00 0.00 H new ATOM 171 N THR A 13 0.361 3.219 -1.749 1.00 0.00 N ATOM 172 CA THR A 13 1.429 2.770 -2.681 1.00 0.00 C ATOM 173 C THR A 13 1.295 1.215 -2.708 1.00 0.00 C ATOM 174 O THR A 13 1.981 0.508 -1.961 1.00 0.00 O ATOM 175 CB THR A 13 2.818 3.309 -2.220 1.00 0.00 C ATOM 176 OG1 THR A 13 2.794 4.732 -2.128 1.00 0.00 O ATOM 177 CG2 THR A 13 3.972 2.946 -3.170 1.00 0.00 C ATOM 0 H THR A 13 0.414 2.773 -0.833 1.00 0.00 H new ATOM 0 HA THR A 13 1.332 3.160 -3.694 1.00 0.00 H new ATOM 0 HB THR A 13 2.997 2.836 -1.255 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.672 5.056 -1.836 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.905 3.355 -2.782 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.055 1.862 -3.244 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.775 3.363 -4.158 1.00 0.00 H new ATOM 185 N ALA A 14 0.388 0.699 -3.565 1.00 0.00 N ATOM 186 CA ALA A 14 0.126 -0.755 -3.692 1.00 0.00 C ATOM 187 C ALA A 14 -0.183 -1.084 -5.166 1.00 0.00 C ATOM 188 O ALA A 14 -1.316 -1.108 -5.648 1.00 0.00 O ATOM 189 CB ALA A 14 -1.029 -1.156 -2.748 1.00 0.00 C ATOM 190 OXT ALA A 14 0.953 -1.349 -5.885 1.00 0.00 O ATOM 0 H ALA A 14 -0.182 1.273 -4.186 1.00 0.00 H new ATOM 0 HA ALA A 14 1.003 -1.332 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.221 -2.225 -2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.754 -0.926 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.928 -0.601 -3.017 1.00 0.00 H new TER 197 ALA A 14