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 180:sc= 0.0151 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 103:sc= 0.999 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -10.468 -2.172 -3.835 1.00 0.00 C HETATM 2 O ACE A 1 -11.275 -1.289 -3.538 1.00 0.00 O HETATM 3 CH3 ACE A 1 -10.952 -3.568 -4.214 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.625 -3.804 -5.227 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.537 -4.298 -3.519 1.00 0.00 H new HETATM 0 H3 ACE A 1 -12.041 -3.601 -4.168 1.00 0.00 H new ATOM 7 N ILE A 2 -9.139 -2.002 -3.841 1.00 0.00 N ATOM 8 CA ILE A 2 -8.480 -0.710 -3.501 1.00 0.00 C ATOM 9 C ILE A 2 -7.172 -0.612 -4.358 1.00 0.00 C ATOM 10 O ILE A 2 -6.192 -1.314 -4.087 1.00 0.00 O ATOM 11 CB ILE A 2 -8.330 -0.526 -1.939 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.241 0.968 -1.507 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.208 -1.346 -1.253 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.607 1.675 -1.452 1.00 0.00 C ATOM 0 H ILE A 2 -8.483 -2.746 -4.079 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.091 0.152 -3.768 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.264 -0.953 -1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.771 1.026 -0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.593 1.501 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.205 -1.135 -0.184 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.385 -2.410 -1.412 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.243 -1.071 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.468 2.711 -1.144 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.070 1.648 -2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.251 1.167 -0.735 1.00 0.00 H new ATOM 26 N TRP A 3 -7.167 0.226 -5.418 1.00 0.00 N ATOM 27 CA TRP A 3 -5.980 0.403 -6.307 1.00 0.00 C ATOM 28 C TRP A 3 -5.852 1.924 -6.615 1.00 0.00 C ATOM 29 O TRP A 3 -6.500 2.455 -7.523 1.00 0.00 O ATOM 30 CB TRP A 3 -6.108 -0.502 -7.564 1.00 0.00 C ATOM 31 CG TRP A 3 -4.834 -0.685 -8.397 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.433 0.129 -9.476 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.915 -1.721 -8.354 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.275 -0.366 -10.105 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.979 -1.521 -9.401 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.815 -2.859 -7.511 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.936 -2.456 -9.609 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.767 -3.757 -7.725 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.843 -3.560 -8.759 1.00 0.00 C ATOM 0 H TRP A 3 -7.970 0.795 -5.686 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.055 0.082 -5.828 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.453 -1.485 -7.245 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.882 -0.086 -8.209 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.952 1.025 -9.783 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.771 0.034 -10.896 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.533 -3.026 -6.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.225 -2.318 -10.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.667 -4.619 -7.082 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.045 -4.274 -8.901 1.00 0.00 H new ATOM 50 N GLY A 4 -5.012 2.606 -5.827 1.00 0.00 N ATOM 51 CA GLY A 4 -4.772 4.062 -5.962 1.00 0.00 C ATOM 52 C GLY A 4 -3.569 4.442 -5.085 1.00 0.00 C ATOM 53 O GLY A 4 -2.436 4.442 -5.576 1.00 0.00 O ATOM 0 H GLY A 4 -4.476 2.171 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.578 4.319 -7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.656 4.621 -5.655 1.00 0.00 H new ATOM 57 N GLU A 5 -3.822 4.775 -3.802 1.00 0.00 N ATOM 58 CA GLU A 5 -2.725 5.093 -2.830 1.00 0.00 C ATOM 59 C GLU A 5 -2.528 3.861 -1.870 1.00 0.00 C ATOM 60 O GLU A 5 -2.685 3.955 -0.650 1.00 0.00 O ATOM 61 CB GLU A 5 -2.959 6.463 -2.117 1.00 0.00 C ATOM 62 CG GLU A 5 -1.685 7.227 -1.666 1.00 0.00 C ATOM 63 CD GLU A 5 -0.807 6.529 -0.608 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.149 6.542 0.578 1.00 0.00 O ATOM 0 H GLU A 5 -4.761 4.834 -3.407 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.780 5.240 -3.353 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.525 7.107 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.584 6.291 -1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.072 7.419 -2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.989 8.197 -1.272 1.00 0.00 H new ATOM 71 N SER A 6 -2.201 2.700 -2.473 1.00 0.00 N ATOM 72 CA SER A 6 -1.966 1.395 -1.790 1.00 0.00 C ATOM 73 C SER A 6 -1.601 0.408 -2.944 1.00 0.00 C ATOM 74 O SER A 6 -0.439 0.386 -3.359 1.00 0.00 O ATOM 75 CB SER A 6 -3.081 0.926 -0.806 1.00 0.00 C ATOM 76 OG SER A 6 -4.371 0.927 -1.412 1.00 0.00 O ATOM 0 H SER A 6 -2.087 2.634 -3.485 1.00 0.00 H new ATOM 0 HA SER A 6 -1.152 1.469 -1.069 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.850 -0.078 -0.450 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.091 1.579 0.067 1.00 0.00 H new ATOM 0 HG SER A 6 -5.038 0.625 -0.761 1.00 0.00 H new ATOM 82 N GLY A 7 -2.561 -0.391 -3.469 1.00 0.00 N ATOM 83 CA GLY A 7 -2.308 -1.320 -4.591 1.00 0.00 C ATOM 84 C GLY A 7 -1.849 -2.731 -4.197 1.00 0.00 C ATOM 85 O GLY A 7 -2.659 -3.661 -4.165 1.00 0.00 O ATOM 0 H GLY A 7 -3.523 -0.408 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.221 -1.406 -5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.551 -0.879 -5.240 1.00 0.00 H new ATOM 89 N LYS A 8 -0.541 -2.873 -3.932 1.00 0.00 N ATOM 90 CA LYS A 8 0.079 -4.178 -3.558 1.00 0.00 C ATOM 91 C LYS A 8 1.284 -4.029 -2.580 1.00 0.00 C ATOM 92 O LYS A 8 1.244 -4.619 -1.496 1.00 0.00 O ATOM 93 CB LYS A 8 0.365 -5.079 -4.800 1.00 0.00 C ATOM 94 CG LYS A 8 1.250 -4.497 -5.930 1.00 0.00 C ATOM 95 CD LYS A 8 1.376 -5.438 -7.143 1.00 0.00 C ATOM 96 CE LYS A 8 2.172 -4.801 -8.295 1.00 0.00 C ATOM 97 NZ LYS A 8 2.269 -5.719 -9.444 1.00 0.00 N ATOM 0 H LYS A 8 0.123 -2.099 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.668 -4.721 -2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.835 -5.997 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.593 -5.360 -5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.832 -3.545 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.244 -4.289 -5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.865 -6.362 -6.834 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.381 -5.707 -7.497 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.690 -3.874 -8.606 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.172 -4.539 -7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.811 -5.265 -10.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.751 -6.593 -9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.314 -5.948 -9.787 1.00 0.00 H new ATOM 110 N LEU A 9 2.342 -3.273 -2.945 1.00 0.00 N ATOM 111 CA LEU A 9 3.545 -3.069 -2.088 1.00 0.00 C ATOM 112 C LEU A 9 3.838 -1.545 -1.962 1.00 0.00 C ATOM 113 O LEU A 9 3.594 -0.975 -0.895 1.00 0.00 O ATOM 114 CB LEU A 9 4.715 -3.956 -2.617 1.00 0.00 C ATOM 115 CG LEU A 9 6.036 -3.948 -1.796 1.00 0.00 C ATOM 116 CD1 LEU A 9 5.877 -4.563 -0.390 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.153 -4.683 -2.562 1.00 0.00 C ATOM 0 H LEU A 9 2.393 -2.785 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 9 3.384 -3.405 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.360 -4.985 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.947 -3.639 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 9 6.307 -2.901 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.833 -4.528 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.135 -3.997 0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.551 -5.599 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.070 -4.667 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.853 -5.716 -2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.327 -4.186 -3.517 1.00 0.00 H new ATOM 129 N ILE A 10 4.348 -0.889 -3.030 1.00 0.00 N ATOM 130 CA ILE A 10 4.653 0.582 -3.014 1.00 0.00 C ATOM 131 C ILE A 10 3.335 1.427 -2.972 1.00 0.00 C ATOM 132 O ILE A 10 2.391 1.133 -3.712 1.00 0.00 O ATOM 133 CB ILE A 10 5.674 1.045 -4.132 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.410 2.353 -3.714 1.00 0.00 C ATOM 135 CG2 ILE A 10 5.100 1.203 -5.575 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.725 2.622 -4.464 1.00 0.00 C ATOM 0 H ILE A 10 4.561 -1.344 -3.918 1.00 0.00 H new ATOM 0 HA ILE A 10 5.190 0.780 -2.086 1.00 0.00 H new ATOM 0 HB ILE A 10 6.370 0.209 -4.196 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.739 3.197 -3.872 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.620 2.309 -2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.894 1.524 -6.249 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.700 0.247 -5.914 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.305 1.948 -5.571 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.164 3.553 -4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.420 1.801 -4.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.525 2.703 -5.532 1.00 0.00 H new HETATM 148 N DAB A 11 3.287 2.481 -2.127 1.00 0.00 N HETATM 149 CA DAB A 11 2.090 3.367 -1.990 1.00 0.00 C HETATM 150 C DAB A 11 1.555 3.976 -3.330 1.00 0.00 C HETATM 151 O DAB A 11 0.348 3.909 -3.563 1.00 0.00 O HETATM 152 CB DAB A 11 2.357 4.437 -0.884 1.00 0.00 C HETATM 153 CG DAB A 11 1.123 5.050 -0.178 1.00 0.00 C HETATM 154 ND DAB A 11 0.300 5.912 -1.051 1.00 0.00 N HETATM 0 HG3 DAB A 11 0.501 4.243 0.210 1.00 0.00 H new HETATM 0 HG2 DAB A 11 1.460 5.633 0.679 1.00 0.00 H new HETATM 0 HD1 DAB A 11 0.568 6.056 -2.025 1.00 0.00 H new HETATM 0 HB3 DAB A 11 2.991 3.984 -0.122 1.00 0.00 H new HETATM 0 HB2 DAB A 11 2.928 5.250 -1.332 1.00 0.00 H new HETATM 0 HA DAB A 11 1.261 2.733 -1.675 1.00 0.00 H new ATOM 162 N THR A 12 2.413 4.542 -4.206 1.00 0.00 N ATOM 163 CA THR A 12 1.976 5.113 -5.512 1.00 0.00 C ATOM 164 C THR A 12 1.816 3.971 -6.570 1.00 0.00 C ATOM 165 O THR A 12 2.745 3.641 -7.312 1.00 0.00 O ATOM 166 CB THR A 12 2.895 6.308 -5.919 1.00 0.00 C ATOM 167 OG1 THR A 12 2.384 6.906 -7.106 1.00 0.00 O ATOM 168 CG2 THR A 12 4.395 6.026 -6.142 1.00 0.00 C ATOM 0 H THR A 12 3.416 4.619 -4.038 1.00 0.00 H new ATOM 0 HA THR A 12 0.983 5.556 -5.435 1.00 0.00 H new ATOM 0 HB THR A 12 2.864 6.954 -5.042 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.956 7.658 -7.366 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.902 6.950 -6.419 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.832 5.634 -5.224 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.513 5.294 -6.941 1.00 0.00 H new ATOM 176 N THR A 13 0.618 3.354 -6.599 1.00 0.00 N ATOM 177 CA THR A 13 0.285 2.239 -7.529 1.00 0.00 C ATOM 178 C THR A 13 -1.186 2.475 -7.989 1.00 0.00 C ATOM 179 O THR A 13 -2.135 1.989 -7.363 1.00 0.00 O ATOM 180 CB THR A 13 0.541 0.863 -6.835 1.00 0.00 C ATOM 181 OG1 THR A 13 1.909 0.736 -6.464 1.00 0.00 O ATOM 182 CG2 THR A 13 0.223 -0.360 -7.706 1.00 0.00 C ATOM 0 H THR A 13 -0.152 3.610 -5.980 1.00 0.00 H new ATOM 0 HA THR A 13 0.921 2.217 -8.414 1.00 0.00 H new ATOM 0 HB THR A 13 -0.132 0.869 -5.978 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.002 0.887 -5.500 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.430 -1.271 -7.144 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.829 -0.340 -7.990 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.842 -0.339 -8.603 1.00 0.00 H new ATOM 190 N ALA A 14 -1.348 3.231 -9.092 1.00 0.00 N ATOM 191 CA ALA A 14 -2.672 3.575 -9.668 1.00 0.00 C ATOM 192 C ALA A 14 -2.721 3.240 -11.175 1.00 0.00 C ATOM 193 O ALA A 14 -1.795 3.434 -11.964 1.00 0.00 O ATOM 194 CB ALA A 14 -2.933 5.076 -9.441 1.00 0.00 C ATOM 195 OXT ALA A 14 -3.934 2.723 -11.548 1.00 0.00 O ATOM 0 H ALA A 14 -0.565 3.624 -9.614 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.446 2.986 -9.175 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.903 5.344 -9.859 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.928 5.289 -8.372 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.153 5.659 -9.931 1.00 0.00 H new TER 202 ALA A 14