USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (10 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 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -124:sc= 0.451 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 40:sc= 0.295 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.480 5.745 -10.131 1.00 0.00 C HETATM 2 O ACE A 1 -8.349 6.620 -10.111 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.361 4.799 -11.321 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.375 4.905 -11.773 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.498 3.771 -10.984 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.126 5.044 -12.058 1.00 0.00 H new ATOM 7 N ILE A 2 -6.596 5.541 -9.145 1.00 0.00 N ATOM 8 CA ILE A 2 -6.552 6.366 -7.906 1.00 0.00 C ATOM 9 C ILE A 2 -5.046 6.556 -7.531 1.00 0.00 C ATOM 10 O ILE A 2 -4.409 5.642 -6.995 1.00 0.00 O ATOM 11 CB ILE A 2 -7.510 5.803 -6.783 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.942 6.883 -5.749 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.023 4.539 -6.028 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.029 7.840 -6.264 1.00 0.00 C ATOM 0 H ILE A 2 -5.890 4.806 -9.173 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.966 7.363 -8.056 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.371 5.488 -7.373 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.306 6.386 -4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.067 7.465 -5.459 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.766 4.251 -5.284 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.884 3.723 -6.737 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.077 4.754 -5.532 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.276 8.563 -5.486 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.663 8.366 -7.145 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.921 7.271 -6.526 1.00 0.00 H new ATOM 26 N TRP A 3 -4.470 7.741 -7.822 1.00 0.00 N ATOM 27 CA TRP A 3 -3.038 8.043 -7.530 1.00 0.00 C ATOM 28 C TRP A 3 -2.934 8.736 -6.140 1.00 0.00 C ATOM 29 O TRP A 3 -2.872 9.962 -6.014 1.00 0.00 O ATOM 30 CB TRP A 3 -2.389 8.860 -8.683 1.00 0.00 C ATOM 31 CG TRP A 3 -2.222 8.098 -10.008 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.054 7.434 -10.442 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.159 7.887 -11.005 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.241 6.814 -11.693 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.556 7.105 -12.021 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.518 8.277 -11.110 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.309 6.711 -13.154 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -5.240 7.880 -12.236 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.645 7.110 -13.243 1.00 0.00 C ATOM 0 H TRP A 3 -4.971 8.513 -8.261 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.465 7.117 -7.477 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.996 9.747 -8.866 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.409 9.207 -8.355 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.130 7.405 -9.883 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.564 6.275 -12.233 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.984 8.868 -10.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.859 6.114 -13.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.275 8.172 -12.333 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.229 6.819 -14.104 1.00 0.00 H new ATOM 50 N GLY A 4 -2.927 7.887 -5.105 1.00 0.00 N ATOM 51 CA GLY A 4 -2.840 8.319 -3.696 1.00 0.00 C ATOM 52 C GLY A 4 -2.425 7.135 -2.809 1.00 0.00 C ATOM 53 O GLY A 4 -1.237 6.990 -2.503 1.00 0.00 O ATOM 0 H GLY A 4 -2.982 6.875 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.116 9.128 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.802 8.711 -3.367 1.00 0.00 H new ATOM 57 N GLU A 5 -3.407 6.306 -2.404 1.00 0.00 N ATOM 58 CA GLU A 5 -3.156 5.111 -1.553 1.00 0.00 C ATOM 59 C GLU A 5 -3.733 3.860 -2.285 1.00 0.00 C ATOM 60 O GLU A 5 -4.929 3.565 -2.190 1.00 0.00 O ATOM 61 CB GLU A 5 -3.735 5.309 -0.116 1.00 0.00 C ATOM 62 CG GLU A 5 -2.989 4.598 1.043 1.00 0.00 C ATOM 63 CD GLU A 5 -2.733 3.084 0.883 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.659 2.283 1.035 1.00 0.00 O ATOM 0 H GLU A 5 -4.388 6.437 -2.650 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.086 4.961 -1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.755 6.378 0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.769 4.965 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.027 5.092 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.560 4.751 1.959 1.00 0.00 H new ATOM 71 N SER A 6 -2.875 3.145 -3.038 1.00 0.00 N ATOM 72 CA SER A 6 -3.256 1.914 -3.790 1.00 0.00 C ATOM 73 C SER A 6 -1.975 1.082 -4.146 1.00 0.00 C ATOM 74 O SER A 6 -0.910 1.672 -4.367 1.00 0.00 O ATOM 75 CB SER A 6 -4.076 2.233 -5.066 1.00 0.00 C ATOM 76 OG SER A 6 -3.353 3.051 -5.984 1.00 0.00 O ATOM 0 H SER A 6 -1.893 3.398 -3.148 1.00 0.00 H new ATOM 0 HA SER A 6 -3.900 1.320 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.357 1.301 -5.557 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.001 2.737 -4.784 1.00 0.00 H new ATOM 0 HG SER A 6 -3.869 3.862 -6.176 1.00 0.00 H new ATOM 82 N GLY A 7 -2.051 -0.270 -4.246 1.00 0.00 N ATOM 83 CA GLY A 7 -0.869 -1.110 -4.569 1.00 0.00 C ATOM 84 C GLY A 7 -0.438 -1.991 -3.374 1.00 0.00 C ATOM 85 O GLY A 7 -0.184 -1.464 -2.287 1.00 0.00 O ATOM 0 H GLY A 7 -2.912 -0.799 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.100 -1.746 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.039 -0.469 -4.864 1.00 0.00 H new ATOM 89 N LYS A 8 -0.321 -3.323 -3.569 1.00 0.00 N ATOM 90 CA LYS A 8 0.102 -4.266 -2.486 1.00 0.00 C ATOM 91 C LYS A 8 1.566 -4.047 -1.980 1.00 0.00 C ATOM 92 O LYS A 8 1.770 -3.933 -0.768 1.00 0.00 O ATOM 93 CB LYS A 8 -0.131 -5.741 -2.919 1.00 0.00 C ATOM 94 CG LYS A 8 -1.613 -6.155 -3.101 1.00 0.00 C ATOM 95 CD LYS A 8 -1.831 -7.645 -3.441 1.00 0.00 C ATOM 96 CE LYS A 8 -1.381 -8.049 -4.859 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.672 -9.469 -5.124 1.00 0.00 N ATOM 0 H LYS A 8 -0.511 -3.778 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.533 -4.040 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.394 -5.913 -3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.323 -6.396 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.156 -5.923 -2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.051 -5.548 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.291 -8.253 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.890 -7.879 -3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.889 -7.427 -5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.312 -7.867 -4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.359 -9.714 -6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.168 -10.061 -4.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.695 -9.635 -5.040 1.00 0.00 H new ATOM 110 N LEU A 9 2.563 -3.983 -2.887 1.00 0.00 N ATOM 111 CA LEU A 9 3.994 -3.755 -2.520 1.00 0.00 C ATOM 112 C LEU A 9 4.257 -2.254 -2.185 1.00 0.00 C ATOM 113 O LEU A 9 4.688 -1.940 -1.072 1.00 0.00 O ATOM 114 CB LEU A 9 4.984 -4.273 -3.612 1.00 0.00 C ATOM 115 CG LEU A 9 4.759 -5.690 -4.199 1.00 0.00 C ATOM 116 CD1 LEU A 9 5.771 -5.988 -5.323 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.806 -6.809 -3.138 1.00 0.00 C ATOM 0 H LEU A 9 2.410 -4.086 -3.890 1.00 0.00 H new ATOM 0 HA LEU A 9 4.185 -4.343 -1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.966 -3.564 -4.440 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.989 -4.244 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 9 3.749 -5.684 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.592 -6.988 -5.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.654 -5.256 -6.122 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.784 -5.931 -4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.641 -7.773 -3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.781 -6.808 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.029 -6.637 -2.393 1.00 0.00 H new ATOM 129 N ILE A 10 3.993 -1.350 -3.153 1.00 0.00 N ATOM 130 CA ILE A 10 4.174 0.122 -2.979 1.00 0.00 C ATOM 131 C ILE A 10 2.755 0.752 -2.884 1.00 0.00 C ATOM 132 O ILE A 10 2.143 1.096 -3.901 1.00 0.00 O ATOM 133 CB ILE A 10 5.137 0.742 -4.067 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.609 0.243 -3.932 1.00 0.00 C ATOM 135 CG2 ILE A 10 5.133 2.294 -4.171 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.344 0.614 -2.628 1.00 0.00 C ATOM 0 H ILE A 10 3.649 -1.611 -4.077 1.00 0.00 H new ATOM 0 HA ILE A 10 4.701 0.356 -2.054 1.00 0.00 H new ATOM 0 HB ILE A 10 4.703 0.368 -4.994 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.611 -0.843 -4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.182 0.638 -4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.829 2.608 -4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.130 2.639 -4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.437 2.723 -3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.357 0.211 -2.654 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.387 1.699 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.808 0.195 -1.776 1.00 0.00 H new HETATM 148 N DAB A 11 2.245 0.896 -1.640 1.00 0.00 N HETATM 149 CA DAB A 11 0.918 1.527 -1.383 1.00 0.00 C HETATM 150 C DAB A 11 0.922 3.076 -1.614 1.00 0.00 C HETATM 151 O DAB A 11 -0.038 3.589 -2.192 1.00 0.00 O HETATM 152 CB DAB A 11 0.405 1.111 0.027 1.00 0.00 C HETATM 153 CG DAB A 11 -1.106 1.309 0.312 1.00 0.00 C HETATM 154 ND DAB A 11 -1.480 2.717 0.570 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.679 0.939 -0.538 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.387 0.703 1.173 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.767 3.446 0.549 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.643 0.058 0.177 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.967 1.674 0.772 1.00 0.00 H new HETATM 0 HA DAB A 11 0.209 1.151 -2.121 1.00 0.00 H new ATOM 162 N THR A 12 1.967 3.819 -1.180 1.00 0.00 N ATOM 163 CA THR A 12 2.040 5.297 -1.368 1.00 0.00 C ATOM 164 C THR A 12 2.541 5.614 -2.811 1.00 0.00 C ATOM 165 O THR A 12 3.743 5.547 -3.094 1.00 0.00 O ATOM 166 CB THR A 12 2.913 5.983 -0.274 1.00 0.00 C ATOM 167 OG1 THR A 12 4.232 5.442 -0.248 1.00 0.00 O ATOM 168 CG2 THR A 12 2.329 5.910 1.148 1.00 0.00 C ATOM 0 H THR A 12 2.774 3.424 -0.697 1.00 0.00 H new ATOM 0 HA THR A 12 1.040 5.715 -1.251 1.00 0.00 H new ATOM 0 HB THR A 12 2.931 7.033 -0.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.539 5.283 -1.165 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.001 6.412 1.844 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.355 6.400 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.216 4.866 1.442 1.00 0.00 H new ATOM 176 N THR A 13 1.597 5.947 -3.708 1.00 0.00 N ATOM 177 CA THR A 13 1.894 6.273 -5.135 1.00 0.00 C ATOM 178 C THR A 13 2.132 7.800 -5.334 1.00 0.00 C ATOM 179 O THR A 13 3.243 8.178 -5.718 1.00 0.00 O ATOM 180 CB THR A 13 0.846 5.651 -6.110 1.00 0.00 C ATOM 181 OG1 THR A 13 -0.480 6.058 -5.786 1.00 0.00 O ATOM 182 CG2 THR A 13 0.866 4.113 -6.162 1.00 0.00 C ATOM 0 H THR A 13 0.605 6.001 -3.476 1.00 0.00 H new ATOM 0 HA THR A 13 2.837 5.796 -5.402 1.00 0.00 H new ATOM 0 HB THR A 13 1.141 6.028 -7.089 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.110 5.652 -6.417 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.108 3.763 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.848 3.773 -6.490 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.656 3.713 -5.170 1.00 0.00 H new ATOM 190 N ALA A 14 1.125 8.667 -5.086 1.00 0.00 N ATOM 191 CA ALA A 14 1.270 10.137 -5.236 1.00 0.00 C ATOM 192 C ALA A 14 0.551 10.830 -4.060 1.00 0.00 C ATOM 193 O ALA A 14 -0.628 11.185 -4.075 1.00 0.00 O ATOM 194 CB ALA A 14 0.751 10.594 -6.613 1.00 0.00 C ATOM 195 OXT ALA A 14 1.381 11.005 -2.982 1.00 0.00 O ATOM 0 H ALA A 14 0.197 8.374 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 14 2.321 10.422 -5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.865 11.674 -6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.322 10.101 -7.399 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.302 10.331 -6.710 1.00 0.00 H new TER 202 ALA A 14