USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.0528 (180deg=0.00278) USER MOD Single : A 2 THR OG1 : rot -100:sc= -0.548 USER MOD Single : A 4 SER OG : rot -104:sc= 0.0715 USER MOD Single : A 10 HIS : no HD1:sc= -0.53 K(o=-0.53,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.883 -0.937 3.168 1.00 31.25 N ATOM 2 CA CYS A 1 0.120 0.047 2.781 1.00 1.44 C ATOM 3 C CYS A 1 1.522 -0.427 3.156 1.00 15.44 C ATOM 4 O CYS A 1 1.814 -0.671 4.327 1.00 54.14 O ATOM 5 CB CYS A 1 -0.171 1.393 3.449 1.00 55.01 C ATOM 6 SG CYS A 1 -1.715 2.181 2.889 1.00 3.14 S ATOM 0 H3 CYS A 1 -1.806 -0.469 3.273 1.00 31.25 H new ATOM 0 HA CYS A 1 0.074 0.168 1.699 1.00 1.44 H new ATOM 0 HB2 CYS A 1 -0.220 1.248 4.528 1.00 55.01 H new ATOM 0 HB3 CYS A 1 0.661 2.070 3.256 1.00 55.01 H new ATOM 10 N THR A 2 2.385 -0.554 2.153 1.00 71.53 N ATOM 11 CA THR A 2 3.754 -0.998 2.375 1.00 22.34 C ATOM 12 C THR A 2 4.725 0.177 2.348 1.00 14.03 C ATOM 13 O THR A 2 4.410 1.242 1.821 1.00 31.23 O ATOM 14 CB THR A 2 4.188 -2.033 1.320 1.00 22.22 C ATOM 15 OG1 THR A 2 3.643 -1.687 0.042 1.00 24.22 O ATOM 16 CG2 THR A 2 3.729 -3.429 1.711 1.00 33.32 C ATOM 0 H THR A 2 2.159 -0.355 1.178 1.00 71.53 H new ATOM 0 HA THR A 2 3.779 -1.463 3.360 1.00 22.34 H new ATOM 0 HB THR A 2 5.277 -2.028 1.264 1.00 22.22 H new ATOM 0 HG1 THR A 2 2.849 -2.234 -0.134 1.00 24.22 H new ATOM 0 HG21 THR A 2 4.047 -4.143 0.951 1.00 33.32 H new ATOM 0 HG22 THR A 2 4.168 -3.701 2.671 1.00 33.32 H new ATOM 0 HG23 THR A 2 2.642 -3.445 1.792 1.00 33.32 H new ATOM 24 N ALA A 3 5.909 -0.026 2.920 1.00 30.55 N ATOM 25 CA ALA A 3 6.926 1.016 2.958 1.00 62.14 C ATOM 26 C ALA A 3 7.897 0.879 1.789 1.00 33.15 C ATOM 27 O ALA A 3 9.100 1.097 1.939 1.00 3.14 O ATOM 28 CB ALA A 3 7.679 0.970 4.279 1.00 43.21 C ATOM 0 H ALA A 3 6.186 -0.902 3.363 1.00 30.55 H new ATOM 0 HA ALA A 3 6.426 1.981 2.870 1.00 62.14 H new ATOM 0 HB1 ALA A 3 8.436 1.754 4.294 1.00 43.21 H new ATOM 0 HB2 ALA A 3 6.981 1.124 5.101 1.00 43.21 H new ATOM 0 HB3 ALA A 3 8.161 -0.001 4.390 1.00 43.21 H new ATOM 34 N SER A 4 7.367 0.514 0.626 1.00 71.31 N ATOM 35 CA SER A 4 8.188 0.343 -0.567 1.00 74.43 C ATOM 36 C SER A 4 8.642 1.694 -1.113 1.00 34.14 C ATOM 37 O SER A 4 8.351 2.739 -0.533 1.00 23.31 O ATOM 38 CB SER A 4 7.411 -0.420 -1.641 1.00 51.43 C ATOM 39 OG SER A 4 8.256 -0.791 -2.717 1.00 23.41 O ATOM 0 H SER A 4 6.374 0.331 0.484 1.00 71.31 H new ATOM 0 HA SER A 4 9.072 -0.232 -0.291 1.00 74.43 H new ATOM 0 HB2 SER A 4 6.961 -1.311 -1.204 1.00 51.43 H new ATOM 0 HB3 SER A 4 6.595 0.200 -2.013 1.00 51.43 H new ATOM 0 HG SER A 4 8.095 -0.197 -3.479 1.00 23.41 H new ATOM 44 N ILE A 5 9.356 1.662 -2.234 1.00 1.41 N ATOM 45 CA ILE A 5 9.849 2.882 -2.859 1.00 51.32 C ATOM 46 C ILE A 5 9.850 2.759 -4.379 1.00 1.55 C ATOM 47 O ILE A 5 10.780 2.224 -4.983 1.00 62.21 O ATOM 48 CB ILE A 5 11.272 3.225 -2.382 1.00 43.24 C ATOM 49 CG1 ILE A 5 11.289 3.430 -0.865 1.00 61.05 C ATOM 50 CG2 ILE A 5 11.786 4.466 -3.095 1.00 73.55 C ATOM 51 CD1 ILE A 5 10.524 4.655 -0.414 1.00 43.31 C ATOM 0 H ILE A 5 9.605 0.805 -2.727 1.00 1.41 H new ATOM 0 HA ILE A 5 9.173 3.684 -2.562 1.00 51.32 H new ATOM 0 HB ILE A 5 11.931 2.392 -2.625 1.00 43.24 H new ATOM 0 HG12 ILE A 5 10.866 2.549 -0.382 1.00 61.05 H new ATOM 0 HG13 ILE A 5 12.323 3.512 -0.529 1.00 61.05 H new ATOM 0 HG21 ILE A 5 12.793 4.695 -2.746 1.00 73.55 H new ATOM 0 HG22 ILE A 5 11.806 4.286 -4.170 1.00 73.55 H new ATOM 0 HG23 ILE A 5 11.128 5.308 -2.880 1.00 73.55 H new ATOM 0 HD11 ILE A 5 10.578 4.738 0.671 1.00 43.31 H new ATOM 0 HD12 ILE A 5 10.961 5.544 -0.868 1.00 43.31 H new ATOM 0 HD13 ILE A 5 9.482 4.566 -0.720 1.00 43.31 H new ATOM 62 N PRO A 6 8.784 3.268 -5.015 1.00 33.24 N ATOM 63 CA PRO A 6 7.670 3.906 -4.307 1.00 74.41 C ATOM 64 C PRO A 6 6.841 2.905 -3.510 1.00 40.23 C ATOM 65 O PRO A 6 6.904 1.695 -3.727 1.00 31.51 O ATOM 66 CB PRO A 6 6.834 4.514 -5.436 1.00 74.01 C ATOM 67 CG PRO A 6 7.149 3.681 -6.631 1.00 31.10 C ATOM 68 CD PRO A 6 8.583 3.257 -6.474 1.00 74.15 C ATOM 0 HA PRO A 6 8.016 4.635 -3.575 1.00 74.41 H new ATOM 0 HB2 PRO A 6 5.770 4.484 -5.201 1.00 74.01 H new ATOM 0 HB3 PRO A 6 7.094 5.559 -5.602 1.00 74.01 H new ATOM 0 HG2 PRO A 6 6.490 2.815 -6.688 1.00 31.10 H new ATOM 0 HG3 PRO A 6 7.008 4.249 -7.551 1.00 31.10 H new ATOM 0 HD2 PRO A 6 8.758 2.268 -6.896 1.00 74.15 H new ATOM 0 HD3 PRO A 6 9.263 3.944 -6.979 1.00 74.15 H new ATOM 73 N PRO A 7 6.042 3.419 -2.563 1.00 13.43 N ATOM 74 CA PRO A 7 5.182 2.588 -1.714 1.00 71.51 C ATOM 75 C PRO A 7 4.027 1.966 -2.492 1.00 30.02 C ATOM 76 O PRO A 7 3.620 2.481 -3.534 1.00 25.34 O ATOM 77 CB PRO A 7 4.655 3.573 -0.669 1.00 61.45 C ATOM 78 CG PRO A 7 4.720 4.903 -1.336 1.00 52.14 C ATOM 79 CD PRO A 7 5.914 4.852 -2.249 1.00 1.10 C ATOM 0 HA PRO A 7 5.724 1.744 -1.287 1.00 71.51 H new ATOM 0 HB2 PRO A 7 3.635 3.328 -0.373 1.00 61.45 H new ATOM 0 HB3 PRO A 7 5.263 3.554 0.236 1.00 61.45 H new ATOM 0 HG2 PRO A 7 3.808 5.102 -1.898 1.00 52.14 H new ATOM 0 HG3 PRO A 7 4.824 5.703 -0.602 1.00 52.14 H new ATOM 0 HD2 PRO A 7 5.758 5.448 -3.148 1.00 1.10 H new ATOM 0 HD3 PRO A 7 6.809 5.238 -1.762 1.00 1.10 H new ATOM 84 N ILE A 8 3.501 0.860 -1.977 1.00 74.24 N ATOM 85 CA ILE A 8 2.391 0.169 -2.623 1.00 42.51 C ATOM 86 C ILE A 8 1.189 0.071 -1.690 1.00 73.20 C ATOM 87 O ILE A 8 1.144 -0.786 -0.807 1.00 13.31 O ATOM 88 CB ILE A 8 2.794 -1.246 -3.075 1.00 51.22 C ATOM 89 CG1 ILE A 8 3.752 -1.171 -4.266 1.00 11.14 C ATOM 90 CG2 ILE A 8 1.559 -2.060 -3.431 1.00 64.45 C ATOM 91 CD1 ILE A 8 5.192 -0.928 -3.871 1.00 22.03 C ATOM 0 H ILE A 8 3.825 0.423 -1.114 1.00 74.24 H new ATOM 0 HA ILE A 8 2.121 0.757 -3.500 1.00 42.51 H new ATOM 0 HB ILE A 8 3.307 -1.743 -2.251 1.00 51.22 H new ATOM 0 HG12 ILE A 8 3.691 -2.102 -4.830 1.00 11.14 H new ATOM 0 HG13 ILE A 8 3.427 -0.372 -4.933 1.00 11.14 H new ATOM 0 HG21 ILE A 8 1.860 -3.058 -3.749 1.00 64.45 H new ATOM 0 HG22 ILE A 8 0.910 -2.137 -2.559 1.00 64.45 H new ATOM 0 HG23 ILE A 8 1.020 -1.568 -4.241 1.00 64.45 H new ATOM 0 HD11 ILE A 8 5.813 -0.887 -4.766 1.00 22.03 H new ATOM 0 HD12 ILE A 8 5.267 0.017 -3.333 1.00 22.03 H new ATOM 0 HD13 ILE A 8 5.535 -1.739 -3.229 1.00 22.03 H new ATOM 102 N CYS A 9 0.215 0.951 -1.895 1.00 2.12 N ATOM 103 CA CYS A 9 -0.990 0.963 -1.074 1.00 22.21 C ATOM 104 C CYS A 9 -2.196 0.481 -1.872 1.00 54.42 C ATOM 105 O CYS A 9 -2.335 0.789 -3.057 1.00 24.14 O ATOM 106 CB CYS A 9 -1.250 2.370 -0.534 1.00 1.03 C ATOM 107 SG CYS A 9 -2.331 2.416 0.932 1.00 41.11 S ATOM 0 H CYS A 9 0.236 1.665 -2.623 1.00 2.12 H new ATOM 0 HA CYS A 9 -0.836 0.283 -0.236 1.00 22.21 H new ATOM 0 HB2 CYS A 9 -0.296 2.833 -0.283 1.00 1.03 H new ATOM 0 HB3 CYS A 9 -1.700 2.973 -1.323 1.00 1.03 H new ATOM 111 N HIS A 10 -3.070 -0.278 -1.216 1.00 41.22 N ATOM 112 CA HIS A 10 -4.266 -0.801 -1.864 1.00 35.31 C ATOM 113 C HIS A 10 -5.514 -0.071 -1.374 1.00 13.41 C ATOM 114 O HIS A 10 -6.589 -0.662 -1.269 1.00 45.12 O ATOM 115 CB HIS A 10 -4.401 -2.301 -1.598 1.00 12.44 C ATOM 116 CG HIS A 10 -3.533 -3.146 -2.477 1.00 70.00 C ATOM 117 ND1 HIS A 10 -4.004 -3.798 -3.597 1.00 25.12 N ATOM 118 CD2 HIS A 10 -2.215 -3.443 -2.398 1.00 31.44 C ATOM 119 CE1 HIS A 10 -3.015 -4.462 -4.167 1.00 63.54 C ATOM 120 NE2 HIS A 10 -1.916 -4.261 -3.459 1.00 52.00 N ATOM 0 H HIS A 10 -2.971 -0.544 -0.236 1.00 41.22 H new ATOM 0 HA HIS A 10 -4.169 -0.637 -2.937 1.00 35.31 H new ATOM 0 HB2 HIS A 10 -4.152 -2.501 -0.556 1.00 12.44 H new ATOM 0 HB3 HIS A 10 -5.441 -2.594 -1.739 1.00 12.44 H new ATOM 0 HD2 HIS A 10 -1.526 -3.100 -1.640 1.00 31.44 H new ATOM 0 HE1 HIS A 10 -3.091 -5.066 -5.059 1.00 63.54 H new ATOM 0 HE2 HIS A 10 -0.997 -4.650 -3.667 1.00 52.00 H new HETATM 127 N DPN A 11 -5.362 1.214 -1.076 1.00 44.52 N HETATM 128 CA DPN A 11 -6.475 2.025 -0.597 1.00 73.21 C HETATM 129 C DPN A 11 -6.664 1.857 0.908 1.00 43.02 C HETATM 130 O DPN A 11 -5.970 2.490 1.704 1.00 22.42 O HETATM 131 CB DPN A 11 -6.242 3.500 -0.933 1.00 23.44 C HETATM 132 CG DPN A 11 -6.757 3.896 -2.288 1.00 24.44 C HETATM 133 CD1 DPN A 11 -8.103 4.162 -2.480 1.00 22.42 C HETATM 134 CD2 DPN A 11 -5.895 3.999 -3.367 1.00 64.02 C HETATM 135 CE1 DPN A 11 -8.578 4.527 -3.727 1.00 5.32 C HETATM 136 CE2 DPN A 11 -6.366 4.364 -4.615 1.00 24.21 C HETATM 137 CZ DPN A 11 -7.710 4.626 -4.794 1.00 24.10 C HETATM 0 HZ DPN A 11 -8.084 4.911 -5.777 1.00 24.10 H new HETATM 0 HE2 DPN A 11 -5.677 4.445 -5.456 1.00 24.21 H new HETATM 0 HE1 DPN A 11 -9.639 4.736 -3.866 1.00 5.32 H new HETATM 0 HD2 DPN A 11 -4.834 3.790 -3.231 1.00 64.02 H new HETATM 0 HD1 DPN A 11 -8.794 4.083 -1.641 1.00 22.42 H new HETATM 0 HB3 DPN A 11 -6.725 4.117 -0.175 1.00 23.44 H new HETATM 0 HB2 DPN A 11 -5.174 3.711 -0.883 1.00 23.44 H new HETATM 0 HA DPN A 11 -7.381 1.685 -1.098 1.00 73.21 H new ATOM 147 N ARG A 12 -7.605 1.001 1.289 1.00 73.55 N ATOM 148 CA ARG A 12 -7.884 0.749 2.697 1.00 52.52 C ATOM 149 C ARG A 12 -7.648 -0.717 3.045 1.00 11.35 C ATOM 150 O ARG A 12 -8.246 -1.246 3.983 1.00 60.32 O ATOM 151 CB ARG A 12 -9.326 1.138 3.030 1.00 40.33 C ATOM 152 CG ARG A 12 -9.684 2.557 2.620 1.00 14.54 C ATOM 153 CD ARG A 12 -9.878 3.456 3.833 1.00 72.22 C ATOM 154 NE ARG A 12 -10.862 4.506 3.583 1.00 73.43 N ATOM 155 CZ ARG A 12 -11.073 5.525 4.409 1.00 33.31 C ATOM 156 NH1 ARG A 12 -11.986 6.441 4.113 1.00 41.42 N ATOM 157 NH2 ARG A 12 -10.374 5.630 5.531 1.00 54.23 N ATOM 0 H ARG A 12 -8.188 0.470 0.642 1.00 73.55 H new ATOM 0 HA ARG A 12 -7.203 1.359 3.291 1.00 52.52 H new ATOM 0 HB2 ARG A 12 -10.004 0.444 2.534 1.00 40.33 H new ATOM 0 HB3 ARG A 12 -9.485 1.028 4.103 1.00 40.33 H new ATOM 0 HG2 ARG A 12 -8.896 2.964 1.987 1.00 14.54 H new ATOM 0 HG3 ARG A 12 -10.597 2.545 2.025 1.00 14.54 H new ATOM 0 HD2 ARG A 12 -10.198 2.854 4.683 1.00 72.22 H new ATOM 0 HD3 ARG A 12 -8.925 3.909 4.105 1.00 72.22 H new ATOM 0 HE ARG A 12 -11.417 4.454 2.729 1.00 73.43 H new ATOM 0 HH11 ARG A 12 -12.526 6.363 3.251 1.00 41.42 H new ATOM 0 HH12 ARG A 12 -12.148 7.223 4.747 1.00 41.42 H new ATOM 0 HH21 ARG A 12 -9.672 4.927 5.762 1.00 54.23 H new ATOM 0 HH22 ARG A 12 -10.539 6.414 6.163 1.00 54.23 H new ATOM 168 N TRP A 13 -6.776 -1.368 2.284 1.00 1.40 N ATOM 169 CA TRP A 13 -6.462 -2.773 2.512 1.00 33.43 C ATOM 170 C TRP A 13 -5.071 -2.930 3.115 1.00 2.25 C ATOM 171 O TRP A 13 -4.919 -3.448 4.222 1.00 10.33 O ATOM 172 CB TRP A 13 -6.554 -3.557 1.202 1.00 61.24 C ATOM 173 CG TRP A 13 -7.958 -3.917 0.821 1.00 41.24 C ATOM 174 CD1 TRP A 13 -8.922 -3.072 0.350 1.00 3.10 C ATOM 175 CD2 TRP A 13 -8.555 -5.217 0.880 1.00 64.12 C ATOM 176 NE1 TRP A 13 -10.083 -3.768 0.115 1.00 43.12 N ATOM 177 CE2 TRP A 13 -9.884 -5.086 0.432 1.00 40.25 C ATOM 178 CE3 TRP A 13 -8.097 -6.478 1.268 1.00 20.02 C ATOM 179 CZ2 TRP A 13 -10.756 -6.168 0.361 1.00 72.41 C ATOM 180 CZ3 TRP A 13 -8.964 -7.553 1.199 1.00 42.24 C ATOM 181 CH2 TRP A 13 -10.281 -7.393 0.747 1.00 64.12 C ATOM 0 H TRP A 13 -6.274 -0.945 1.503 1.00 1.40 H new ATOM 0 HA TRP A 13 -7.191 -3.171 3.218 1.00 33.43 H new ATOM 0 HB2 TRP A 13 -6.108 -2.966 0.402 1.00 61.24 H new ATOM 0 HB3 TRP A 13 -5.964 -4.469 1.291 1.00 61.24 H new ATOM 0 HD1 TRP A 13 -8.791 -2.013 0.186 1.00 3.10 H new ATOM 0 HE1 TRP A 13 -10.952 -3.368 -0.238 1.00 43.12 H new ATOM 0 HE3 TRP A 13 -7.083 -6.611 1.616 1.00 20.02 H new ATOM 0 HZ2 TRP A 13 -11.771 -6.046 0.014 1.00 72.41 H new ATOM 0 HZ3 TRP A 13 -8.621 -8.532 1.498 1.00 42.24 H new ATOM 0 HH2 TRP A 13 -10.934 -8.252 0.702 1.00 64.12 H new ATOM 191 N ARG A 14 -4.059 -2.478 2.384 1.00 72.23 N ATOM 192 CA ARG A 14 -2.680 -2.570 2.847 1.00 42.13 C ATOM 193 C ARG A 14 -1.867 -1.367 2.375 1.00 25.31 C ATOM 194 O ARG A 14 -2.174 -0.763 1.348 1.00 45.03 O ATOM 195 CB ARG A 14 -2.034 -3.863 2.346 1.00 42.31 C ATOM 196 CG ARG A 14 -1.783 -3.878 0.847 1.00 11.10 C ATOM 197 CD ARG A 14 -1.478 -5.280 0.347 1.00 74.41 C ATOM 198 NE ARG A 14 -0.480 -5.952 1.175 1.00 44.22 N ATOM 199 CZ ARG A 14 -0.215 -7.251 1.098 1.00 74.31 C ATOM 200 NH1 ARG A 14 0.708 -7.788 1.886 1.00 53.51 N ATOM 201 NH2 ARG A 14 -0.869 -8.015 0.234 1.00 41.41 N ATOM 0 H ARG A 14 -4.168 -2.044 1.467 1.00 72.23 H new ATOM 0 HA ARG A 14 -2.690 -2.577 3.937 1.00 42.13 H new ATOM 0 HB2 ARG A 14 -1.087 -4.011 2.866 1.00 42.31 H new ATOM 0 HB3 ARG A 14 -2.676 -4.704 2.607 1.00 42.31 H new ATOM 0 HG2 ARG A 14 -2.658 -3.487 0.327 1.00 11.10 H new ATOM 0 HG3 ARG A 14 -0.949 -3.217 0.610 1.00 11.10 H new ATOM 0 HD2 ARG A 14 -2.395 -5.868 0.336 1.00 74.41 H new ATOM 0 HD3 ARG A 14 -1.120 -5.228 -0.681 1.00 74.41 H new ATOM 0 HE ARG A 14 0.042 -5.393 1.850 1.00 44.22 H new ATOM 0 HH11 ARG A 14 1.214 -7.203 2.551 1.00 53.51 H new ATOM 0 HH12 ARG A 14 0.911 -8.786 1.827 1.00 53.51 H new ATOM 0 HH21 ARG A 14 -1.578 -7.605 -0.374 1.00 41.41 H new ATOM 0 HH22 ARG A 14 -0.663 -9.012 0.177 1.00 41.41 H new TER 212 ARG A 14