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 73:sc= 0.0815 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 46:sc= 0.106 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.851 15.222 -3.299 1.00 0.00 C HETATM 2 O ACE A 1 2.960 16.044 -3.076 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.314 15.621 -3.115 1.00 0.00 C HETATM 0 H1 ACE A 1 5.775 14.978 -2.365 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.843 15.512 -4.062 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.370 16.659 -2.786 1.00 0.00 H new ATOM 7 N ILE A 2 3.623 13.968 -3.714 1.00 0.00 N ATOM 8 CA ILE A 2 2.255 13.425 -3.950 1.00 0.00 C ATOM 9 C ILE A 2 2.268 11.889 -3.647 1.00 0.00 C ATOM 10 O ILE A 2 2.784 11.100 -4.446 1.00 0.00 O ATOM 11 CB ILE A 2 1.700 13.861 -5.364 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.152 13.760 -5.474 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.360 13.203 -6.603 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.588 14.917 -4.785 1.00 0.00 C ATOM 0 H ILE A 2 4.368 13.296 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 2 1.527 13.857 -3.263 1.00 0.00 H new ATOM 0 HB ILE A 2 1.999 14.909 -5.398 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.129 13.735 -6.527 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.175 12.817 -5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.892 13.584 -7.510 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.424 13.439 -6.617 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.229 12.122 -6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.663 14.782 -4.901 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.337 14.929 -3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.290 15.862 -5.240 1.00 0.00 H new ATOM 26 N TRP A 3 1.719 11.466 -2.486 1.00 0.00 N ATOM 27 CA TRP A 3 1.665 10.029 -2.086 1.00 0.00 C ATOM 28 C TRP A 3 0.187 9.707 -1.732 1.00 0.00 C ATOM 29 O TRP A 3 -0.262 9.895 -0.595 1.00 0.00 O ATOM 30 CB TRP A 3 2.618 9.674 -0.912 1.00 0.00 C ATOM 31 CG TRP A 3 4.110 9.927 -1.154 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.085 9.014 -1.606 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.788 11.103 -0.914 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.367 9.600 -1.645 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.157 10.898 -1.204 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.323 12.363 -0.472 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.083 11.955 -1.026 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.252 13.390 -0.297 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.613 13.189 -0.567 1.00 0.00 C ATOM 0 H TRP A 3 1.303 12.098 -1.802 1.00 0.00 H new ATOM 0 HA TRP A 3 2.015 9.417 -2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.311 10.245 -0.036 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.484 8.620 -0.668 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.876 7.993 -1.887 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.246 9.169 -1.931 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.274 12.527 -0.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.132 11.810 -1.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.917 14.355 0.052 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.310 14.001 -0.418 1.00 0.00 H new ATOM 50 N GLY A 4 -0.560 9.228 -2.736 1.00 0.00 N ATOM 51 CA GLY A 4 -1.996 8.865 -2.578 1.00 0.00 C ATOM 52 C GLY A 4 -2.222 7.459 -1.983 1.00 0.00 C ATOM 53 O GLY A 4 -1.847 7.215 -0.832 1.00 0.00 O ATOM 0 H GLY A 4 -0.200 9.078 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.479 9.602 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.484 8.920 -3.551 1.00 0.00 H new ATOM 57 N GLU A 5 -2.855 6.551 -2.753 1.00 0.00 N ATOM 58 CA GLU A 5 -3.147 5.166 -2.283 1.00 0.00 C ATOM 59 C GLU A 5 -3.047 4.135 -3.454 1.00 0.00 C ATOM 60 O GLU A 5 -3.621 4.350 -4.527 1.00 0.00 O ATOM 61 CB GLU A 5 -4.528 5.089 -1.546 1.00 0.00 C ATOM 62 CG GLU A 5 -4.482 4.609 -0.071 1.00 0.00 C ATOM 63 CD GLU A 5 -4.061 3.134 0.113 1.00 0.00 C ATOM 64 OE1 GLU A 5 -4.881 2.240 -0.108 1.00 0.00 O ATOM 0 H GLU A 5 -3.176 6.743 -3.702 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.384 4.896 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.988 6.077 -1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.180 4.419 -2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.789 5.243 0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.467 4.750 0.374 1.00 0.00 H new ATOM 71 N SER A 6 -2.322 3.016 -3.236 1.00 0.00 N ATOM 72 CA SER A 6 -2.165 1.921 -4.247 1.00 0.00 C ATOM 73 C SER A 6 -2.486 0.576 -3.524 1.00 0.00 C ATOM 74 O SER A 6 -3.654 0.397 -3.158 1.00 0.00 O ATOM 75 CB SER A 6 -0.851 2.000 -5.081 1.00 0.00 C ATOM 76 OG SER A 6 -0.716 3.271 -5.710 1.00 0.00 O ATOM 0 H SER A 6 -1.827 2.837 -2.362 1.00 0.00 H new ATOM 0 HA SER A 6 -2.883 2.030 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.006 1.819 -4.432 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.849 1.215 -5.837 1.00 0.00 H new ATOM 0 HG SER A 6 -0.494 3.947 -5.036 1.00 0.00 H new ATOM 82 N GLY A 7 -1.539 -0.369 -3.305 1.00 0.00 N ATOM 83 CA GLY A 7 -1.874 -1.634 -2.607 1.00 0.00 C ATOM 84 C GLY A 7 -0.771 -2.703 -2.536 1.00 0.00 C ATOM 85 O GLY A 7 -0.108 -2.832 -1.503 1.00 0.00 O ATOM 0 H GLY A 7 -0.564 -0.284 -3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.176 -1.390 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.741 -2.074 -3.099 1.00 0.00 H new ATOM 89 N LYS A 8 -0.596 -3.467 -3.631 1.00 0.00 N ATOM 90 CA LYS A 8 0.389 -4.590 -3.723 1.00 0.00 C ATOM 91 C LYS A 8 1.871 -4.282 -3.338 1.00 0.00 C ATOM 92 O LYS A 8 2.384 -4.906 -2.406 1.00 0.00 O ATOM 93 CB LYS A 8 0.290 -5.280 -5.115 1.00 0.00 C ATOM 94 CG LYS A 8 -1.041 -6.011 -5.412 1.00 0.00 C ATOM 95 CD LYS A 8 -1.053 -6.694 -6.794 1.00 0.00 C ATOM 96 CE LYS A 8 -2.380 -7.416 -7.083 1.00 0.00 C ATOM 97 NZ LYS A 8 -2.358 -8.053 -8.412 1.00 0.00 N ATOM 0 H LYS A 8 -1.132 -3.331 -4.488 1.00 0.00 H new ATOM 0 HA LYS A 8 0.082 -5.272 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.448 -4.525 -5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.105 -5.999 -5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.219 -6.760 -4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.862 -5.296 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.874 -5.946 -7.567 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.234 -7.411 -6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.562 -8.170 -6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.204 -6.704 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.265 -8.533 -8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.208 -7.328 -9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.586 -8.748 -8.451 1.00 0.00 H new ATOM 110 N LEU A 9 2.550 -3.347 -4.035 1.00 0.00 N ATOM 111 CA LEU A 9 3.966 -2.987 -3.733 1.00 0.00 C ATOM 112 C LEU A 9 4.096 -2.099 -2.455 1.00 0.00 C ATOM 113 O LEU A 9 4.743 -2.514 -1.487 1.00 0.00 O ATOM 114 CB LEU A 9 4.609 -2.381 -5.019 1.00 0.00 C ATOM 115 CG LEU A 9 6.126 -2.039 -4.960 1.00 0.00 C ATOM 116 CD1 LEU A 9 7.020 -3.284 -4.792 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.552 -1.258 -6.218 1.00 0.00 C ATOM 0 H LEU A 9 2.147 -2.823 -4.812 1.00 0.00 H new ATOM 0 HA LEU A 9 4.533 -3.881 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.452 -3.083 -5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.066 -1.470 -5.271 1.00 0.00 H new ATOM 0 HG LEU A 9 6.267 -1.420 -4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.066 -2.979 -4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.761 -3.796 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.866 -3.959 -5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.616 -1.027 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.360 -1.863 -7.104 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.982 -0.331 -6.281 1.00 0.00 H new ATOM 129 N ILE A 10 3.502 -0.892 -2.464 1.00 0.00 N ATOM 130 CA ILE A 10 3.535 0.059 -1.322 1.00 0.00 C ATOM 131 C ILE A 10 2.215 0.891 -1.400 1.00 0.00 C ATOM 132 O ILE A 10 1.908 1.456 -2.457 1.00 0.00 O ATOM 133 CB ILE A 10 4.873 0.902 -1.314 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.292 1.372 0.109 1.00 0.00 C ATOM 135 CG2 ILE A 10 4.928 2.097 -2.301 1.00 0.00 C ATOM 136 CD1 ILE A 10 6.034 0.295 0.919 1.00 0.00 C ATOM 0 H ILE A 10 2.980 -0.540 -3.267 1.00 0.00 H new ATOM 0 HA ILE A 10 3.560 -0.447 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 10 5.600 0.177 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.930 2.251 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.402 1.679 0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.890 2.601 -2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.806 1.732 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.127 2.798 -2.068 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.295 0.693 1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.391 -0.577 1.040 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.943 0.005 0.392 1.00 0.00 H new HETATM 148 N DAB A 11 1.426 0.988 -0.307 1.00 0.00 N HETATM 149 CA DAB A 11 0.161 1.780 -0.312 1.00 0.00 C HETATM 150 C DAB A 11 0.386 3.319 -0.466 1.00 0.00 C HETATM 151 O DAB A 11 -0.282 3.912 -1.309 1.00 0.00 O HETATM 152 CB DAB A 11 -0.750 1.408 0.896 1.00 0.00 C HETATM 153 CG DAB A 11 -2.278 1.512 0.660 1.00 0.00 C HETATM 154 ND DAB A 11 -2.797 2.891 0.503 1.00 0.00 N HETATM 0 HG3 DAB A 11 -2.532 0.941 -0.233 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -2.792 1.040 1.497 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -2.159 3.685 0.554 1.00 0.00 H new HETATM 0 HB3 DAB A 11 -0.519 0.386 1.197 1.00 0.00 H new HETATM 0 HB2 DAB A 11 -0.488 2.054 1.734 1.00 0.00 H new HETATM 0 HA DAB A 11 -0.379 1.494 -1.215 1.00 0.00 H new ATOM 162 N THR A 12 1.309 3.969 0.276 1.00 0.00 N ATOM 163 CA THR A 12 1.552 5.441 0.157 1.00 0.00 C ATOM 164 C THR A 12 2.379 5.798 -1.123 1.00 0.00 C ATOM 165 O THR A 12 3.609 5.902 -1.090 1.00 0.00 O ATOM 166 CB THR A 12 2.178 6.027 1.462 1.00 0.00 C ATOM 167 OG1 THR A 12 3.386 5.352 1.807 1.00 0.00 O ATOM 168 CG2 THR A 12 1.246 6.004 2.686 1.00 0.00 C ATOM 0 H THR A 12 1.902 3.507 0.965 1.00 0.00 H new ATOM 0 HA THR A 12 0.582 5.922 0.034 1.00 0.00 H new ATOM 0 HB THR A 12 2.371 7.072 1.218 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.946 5.255 1.009 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.764 6.430 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.352 6.591 2.474 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.961 4.975 2.907 1.00 0.00 H new ATOM 176 N THR A 13 1.664 5.980 -2.251 1.00 0.00 N ATOM 177 CA THR A 13 2.244 6.329 -3.579 1.00 0.00 C ATOM 178 C THR A 13 1.066 6.725 -4.526 1.00 0.00 C ATOM 179 O THR A 13 0.010 6.079 -4.536 1.00 0.00 O ATOM 180 CB THR A 13 3.173 5.229 -4.192 1.00 0.00 C ATOM 181 OG1 THR A 13 3.882 5.768 -5.303 1.00 0.00 O ATOM 182 CG2 THR A 13 2.489 3.931 -4.656 1.00 0.00 C ATOM 0 H THR A 13 0.648 5.889 -2.273 1.00 0.00 H new ATOM 0 HA THR A 13 2.922 7.172 -3.447 1.00 0.00 H new ATOM 0 HB THR A 13 3.821 4.943 -3.364 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.465 5.079 -5.685 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.238 3.250 -5.061 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.990 3.460 -3.809 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.754 4.162 -5.427 1.00 0.00 H new ATOM 190 N ALA A 14 1.259 7.777 -5.344 1.00 0.00 N ATOM 191 CA ALA A 14 0.218 8.252 -6.294 1.00 0.00 C ATOM 192 C ALA A 14 0.158 7.406 -7.589 1.00 0.00 C ATOM 193 O ALA A 14 -0.865 6.834 -7.965 1.00 0.00 O ATOM 194 CB ALA A 14 0.451 9.741 -6.593 1.00 0.00 C ATOM 195 OXT ALA A 14 1.353 7.364 -8.265 1.00 0.00 O ATOM 0 H ALA A 14 2.123 8.318 -5.371 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.757 8.128 -5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.309 10.096 -7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.389 10.312 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.438 9.873 -7.036 1.00 0.00 H new TER 202 ALA A 14