USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 90:sc= 0.835 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -52:sc= 0.171 USER MOD Single : A 13 THR OG1 : rot -149:sc= 0.654 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.758 0.451 -5.513 1.00 0.00 C HETATM 2 O ACE A 1 -8.566 -0.743 -5.271 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.693 1.275 -4.634 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.140 2.102 -4.189 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.509 1.669 -5.240 1.00 0.00 H new HETATM 0 H3 ACE A 1 -10.100 0.644 -3.844 1.00 0.00 H new ATOM 7 N ILE A 2 -8.193 1.115 -6.531 1.00 0.00 N ATOM 8 CA ILE A 2 -7.245 0.481 -7.495 1.00 0.00 C ATOM 9 C ILE A 2 -5.931 1.316 -7.406 1.00 0.00 C ATOM 10 O ILE A 2 -5.813 2.390 -8.007 1.00 0.00 O ATOM 11 CB ILE A 2 -7.851 0.372 -8.944 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.182 -0.436 -9.046 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.840 -0.158 -9.996 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.136 -1.927 -8.659 1.00 0.00 C ATOM 0 H ILE A 2 -8.370 2.102 -6.720 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.038 -0.559 -7.241 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.092 1.409 -9.177 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.923 0.054 -8.414 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.542 -0.365 -10.072 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.323 -0.208 -10.972 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.984 0.515 -10.049 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.502 -1.153 -9.707 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.128 -2.364 -8.777 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.430 -2.449 -9.305 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.818 -2.024 -7.621 1.00 0.00 H new ATOM 26 N TRP A 3 -4.958 0.804 -6.635 1.00 0.00 N ATOM 27 CA TRP A 3 -3.632 1.449 -6.439 1.00 0.00 C ATOM 28 C TRP A 3 -2.615 0.345 -6.032 1.00 0.00 C ATOM 29 O TRP A 3 -2.878 -0.425 -5.103 1.00 0.00 O ATOM 30 CB TRP A 3 -3.665 2.660 -5.446 1.00 0.00 C ATOM 31 CG TRP A 3 -4.162 2.442 -4.005 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.463 2.736 -3.543 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.474 1.978 -2.893 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.606 2.468 -2.169 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.361 1.993 -1.788 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.148 1.497 -2.738 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.938 1.501 -0.529 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.755 1.014 -1.491 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.635 1.014 -0.403 1.00 0.00 C ATOM 0 H TRP A 3 -5.061 -0.073 -6.124 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.314 1.904 -7.377 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.653 3.062 -5.386 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.289 3.433 -5.894 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.254 3.121 -4.169 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.435 2.594 -1.588 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.458 1.505 -3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.610 1.502 0.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.753 0.633 -1.362 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.301 0.631 0.550 1.00 0.00 H new ATOM 50 N GLY A 4 -1.450 0.271 -6.707 1.00 0.00 N ATOM 51 CA GLY A 4 -0.400 -0.732 -6.384 1.00 0.00 C ATOM 52 C GLY A 4 0.283 -0.510 -5.016 1.00 0.00 C ATOM 53 O GLY A 4 0.071 -1.299 -4.092 1.00 0.00 O ATOM 0 H GLY A 4 -1.207 0.891 -7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.846 -1.727 -6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.360 -0.712 -7.165 1.00 0.00 H new HETATM 57 N DAB A 5 1.094 0.559 -4.904 1.00 0.00 N HETATM 58 CA DAB A 5 1.793 0.908 -3.640 1.00 0.00 C HETATM 59 C DAB A 5 1.782 2.451 -3.473 1.00 0.00 C HETATM 60 O DAB A 5 2.288 3.186 -4.330 1.00 0.00 O HETATM 61 CB DAB A 5 3.230 0.313 -3.602 1.00 0.00 C HETATM 62 CG DAB A 5 3.852 0.186 -2.186 1.00 0.00 C HETATM 63 ND DAB A 5 3.092 -0.698 -1.270 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.869 -0.194 -2.280 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.922 1.179 -1.741 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.210 -0.674 -4.063 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.881 0.937 -4.214 1.00 0.00 H new HETATM 0 HA DAB A 5 1.268 0.464 -2.794 1.00 0.00 H new HETATM 0 H DAB A 5 0.706 1.296 -5.493 1.00 0.00 H new ATOM 71 N SER A 6 1.213 2.924 -2.351 1.00 0.00 N ATOM 72 CA SER A 6 1.118 4.375 -2.038 1.00 0.00 C ATOM 73 C SER A 6 2.158 4.723 -0.933 1.00 0.00 C ATOM 74 O SER A 6 1.838 4.752 0.259 1.00 0.00 O ATOM 75 CB SER A 6 -0.340 4.721 -1.650 1.00 0.00 C ATOM 76 OG SER A 6 -1.208 4.617 -2.775 1.00 0.00 O ATOM 0 H SER A 6 0.806 2.322 -1.635 1.00 0.00 H new ATOM 0 HA SER A 6 1.361 4.987 -2.907 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.679 4.049 -0.862 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.382 5.733 -1.246 1.00 0.00 H new ATOM 0 HG SER A 6 -1.568 3.707 -2.827 1.00 0.00 H new ATOM 82 N GLY A 7 3.412 4.981 -1.351 1.00 0.00 N ATOM 83 CA GLY A 7 4.519 5.317 -0.429 1.00 0.00 C ATOM 84 C GLY A 7 5.635 4.268 -0.538 1.00 0.00 C ATOM 85 O GLY A 7 6.483 4.362 -1.429 1.00 0.00 O ATOM 0 H GLY A 7 3.688 4.963 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.914 6.305 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.149 5.360 0.595 1.00 0.00 H new ATOM 89 N LYS A 8 5.634 3.285 0.382 1.00 0.00 N ATOM 90 CA LYS A 8 6.652 2.195 0.402 1.00 0.00 C ATOM 91 C LYS A 8 6.125 0.946 1.171 1.00 0.00 C ATOM 92 O LYS A 8 5.907 -0.091 0.538 1.00 0.00 O ATOM 93 CB LYS A 8 8.057 2.700 0.870 1.00 0.00 C ATOM 94 CG LYS A 8 9.266 1.807 0.485 1.00 0.00 C ATOM 95 CD LYS A 8 9.662 0.698 1.489 1.00 0.00 C ATOM 96 CE LYS A 8 10.348 1.170 2.789 1.00 0.00 C ATOM 97 NZ LYS A 8 11.713 1.693 2.565 1.00 0.00 N ATOM 0 H LYS A 8 4.941 3.216 1.127 1.00 0.00 H new ATOM 0 HA LYS A 8 6.813 1.863 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.220 3.695 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.040 2.805 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.049 1.336 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.131 2.453 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.764 0.142 1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.329 0.000 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.739 1.946 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.394 0.338 3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.123 1.994 3.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.306 0.948 2.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.671 2.506 1.917 1.00 0.00 H new ATOM 111 N LEU A 9 5.923 1.021 2.507 1.00 0.00 N ATOM 112 CA LEU A 9 5.437 -0.137 3.320 1.00 0.00 C ATOM 113 C LEU A 9 3.904 -0.440 3.264 1.00 0.00 C ATOM 114 O LEU A 9 3.552 -1.600 3.502 1.00 0.00 O ATOM 115 CB LEU A 9 5.924 -0.019 4.800 1.00 0.00 C ATOM 116 CG LEU A 9 7.457 -0.026 5.060 1.00 0.00 C ATOM 117 CD1 LEU A 9 7.762 0.329 6.528 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.121 -1.373 4.705 1.00 0.00 C ATOM 0 H LEU A 9 6.087 1.868 3.052 1.00 0.00 H new ATOM 0 HA LEU A 9 5.890 -1.002 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.518 0.904 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.485 -0.842 5.364 1.00 0.00 H new ATOM 0 HG LEU A 9 7.881 0.731 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.840 0.318 6.688 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.372 1.322 6.751 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.290 -0.402 7.185 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.190 -1.316 4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.679 -2.167 5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.963 -1.589 3.648 1.00 0.00 H new ATOM 130 N ILE A 10 2.997 0.523 2.969 1.00 0.00 N ATOM 131 CA ILE A 10 1.528 0.258 2.917 1.00 0.00 C ATOM 132 C ILE A 10 1.151 -0.169 1.460 1.00 0.00 C ATOM 133 O ILE A 10 1.052 0.656 0.547 1.00 0.00 O ATOM 134 CB ILE A 10 0.676 1.416 3.549 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.734 2.806 2.840 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.949 1.573 5.067 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.499 3.104 1.976 1.00 0.00 C ATOM 0 H ILE A 10 3.250 1.489 2.763 1.00 0.00 H new ATOM 0 HA ILE A 10 1.267 -0.581 3.563 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.345 1.073 3.383 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.836 3.586 3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.625 2.849 2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.339 2.385 5.464 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.697 0.645 5.580 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.003 1.800 5.226 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.391 4.085 1.514 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.591 2.345 1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.392 3.094 2.601 1.00 0.00 H new ATOM 149 N ASP A 11 1.010 -1.491 1.261 1.00 0.00 N ATOM 150 CA ASP A 11 0.668 -2.116 -0.047 1.00 0.00 C ATOM 151 C ASP A 11 -0.508 -3.105 0.223 1.00 0.00 C ATOM 152 O ASP A 11 -0.288 -4.307 0.405 1.00 0.00 O ATOM 153 CB ASP A 11 1.937 -2.823 -0.636 1.00 0.00 C ATOM 154 CG ASP A 11 2.984 -2.025 -1.452 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.675 -2.634 -2.273 1.00 0.00 O ATOM 0 H ASP A 11 1.130 -2.173 2.010 1.00 0.00 H new ATOM 0 HA ASP A 11 0.354 -1.384 -0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.465 -3.282 0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.585 -3.634 -1.274 1.00 0.00 H new ATOM 160 N THR A 12 -1.761 -2.599 0.256 1.00 0.00 N ATOM 161 CA THR A 12 -2.972 -3.435 0.518 1.00 0.00 C ATOM 162 C THR A 12 -3.639 -3.923 -0.805 1.00 0.00 C ATOM 163 O THR A 12 -3.587 -5.121 -1.099 1.00 0.00 O ATOM 164 CB THR A 12 -3.960 -2.745 1.514 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.381 -1.470 1.034 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.408 -2.558 2.939 1.00 0.00 C ATOM 0 H THR A 12 -1.969 -1.612 0.105 1.00 0.00 H new ATOM 0 HA THR A 12 -2.644 -4.341 1.027 1.00 0.00 H new ATOM 0 HB THR A 12 -4.799 -3.438 1.572 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.595 -0.931 0.805 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.161 -2.072 3.560 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.160 -3.531 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.512 -1.938 2.904 1.00 0.00 H new ATOM 174 N THR A 13 -4.250 -3.015 -1.591 1.00 0.00 N ATOM 175 CA THR A 13 -4.928 -3.355 -2.878 1.00 0.00 C ATOM 176 C THR A 13 -3.950 -3.323 -4.106 1.00 0.00 C ATOM 177 O THR A 13 -2.746 -3.069 -3.974 1.00 0.00 O ATOM 178 CB THR A 13 -6.210 -2.460 -2.982 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.065 -2.940 -4.013 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.966 -0.964 -3.239 1.00 0.00 C ATOM 0 H THR A 13 -4.293 -2.022 -1.360 1.00 0.00 H new ATOM 0 HA THR A 13 -5.256 -4.394 -2.895 1.00 0.00 H new ATOM 0 HB THR A 13 -6.661 -2.537 -1.993 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.551 -2.188 -4.411 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.922 -0.443 -3.292 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.371 -0.548 -2.426 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.432 -0.839 -4.181 1.00 0.00 H new ATOM 188 N ALA A 14 -4.488 -3.623 -5.302 1.00 0.00 N ATOM 189 CA ALA A 14 -3.724 -3.634 -6.575 1.00 0.00 C ATOM 190 C ALA A 14 -4.451 -2.794 -7.648 1.00 0.00 C ATOM 191 O ALA A 14 -3.922 -1.848 -8.231 1.00 0.00 O ATOM 192 CB ALA A 14 -3.491 -5.086 -7.033 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.736 -3.216 -7.892 1.00 0.00 O ATOM 0 H ALA A 14 -5.471 -3.867 -5.419 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.748 -3.176 -6.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.930 -5.087 -7.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.926 -5.622 -6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.452 -5.578 -7.186 1.00 0.00 H new TER 200 ALA A 14