USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (36 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 12 MMO H2 : A 12 MMO N : A 11 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 174:sc= 0.057 (180deg=0.0516) USER MOD Single : A 2 THR OG1 : rot -49:sc= 0.735 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.057) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.479 -2.450 0.489 1.00 13.24 N ATOM 2 CA CYS A 1 2.562 -1.777 -0.216 1.00 73.30 C ATOM 3 C CYS A 1 3.451 -2.786 -0.939 1.00 11.14 C ATOM 4 O CYS A 1 3.505 -3.960 -0.568 1.00 4.20 O ATOM 5 CB CYS A 1 3.401 -0.952 0.763 1.00 72.33 C ATOM 6 SG CYS A 1 2.513 0.460 1.495 1.00 62.53 S ATOM 0 H3 CYS A 1 0.949 -1.756 1.054 1.00 13.24 H new ATOM 0 HA CYS A 1 2.120 -1.111 -0.957 1.00 73.30 H new ATOM 0 HB2 CYS A 1 3.750 -1.603 1.564 1.00 72.33 H new ATOM 0 HB3 CYS A 1 4.286 -0.582 0.245 1.00 72.33 H new ATOM 10 N THR A 2 4.145 -2.322 -1.972 1.00 33.32 N ATOM 11 CA THR A 2 5.029 -3.183 -2.747 1.00 40.34 C ATOM 12 C THR A 2 6.137 -2.376 -3.414 1.00 1.51 C ATOM 13 O THR A 2 6.642 -2.752 -4.472 1.00 44.32 O ATOM 14 CB THR A 2 4.252 -3.958 -3.830 1.00 44.42 C ATOM 15 OG1 THR A 2 5.099 -4.946 -4.426 1.00 32.54 O ATOM 16 CG2 THR A 2 3.733 -3.014 -4.903 1.00 5.13 C ATOM 0 H THR A 2 4.112 -1.354 -2.292 1.00 33.32 H new ATOM 0 HA THR A 2 5.470 -3.893 -2.048 1.00 40.34 H new ATOM 0 HB THR A 2 3.401 -4.447 -3.356 1.00 44.42 H new ATOM 0 HG1 THR A 2 5.952 -4.536 -4.680 1.00 32.54 H new ATOM 0 HG21 THR A 2 3.188 -3.583 -5.656 1.00 5.13 H new ATOM 0 HG22 THR A 2 3.066 -2.280 -4.450 1.00 5.13 H new ATOM 0 HG23 THR A 2 4.572 -2.501 -5.373 1.00 5.13 H new ATOM 24 N ALA A 3 6.511 -1.265 -2.788 1.00 64.53 N ATOM 25 CA ALA A 3 7.562 -0.405 -3.320 1.00 72.41 C ATOM 26 C ALA A 3 8.319 0.296 -2.197 1.00 12.54 C ATOM 27 O ALA A 3 7.723 0.726 -1.207 1.00 62.42 O ATOM 28 CB ALA A 3 6.973 0.617 -4.281 1.00 23.12 C ATOM 0 H ALA A 3 6.102 -0.939 -1.912 1.00 64.53 H new ATOM 0 HA ALA A 3 8.269 -1.032 -3.863 1.00 72.41 H new ATOM 0 HB1 ALA A 3 7.769 1.252 -4.670 1.00 23.12 H new ATOM 0 HB2 ALA A 3 6.485 0.100 -5.107 1.00 23.12 H new ATOM 0 HB3 ALA A 3 6.243 1.232 -3.755 1.00 23.12 H new ATOM 34 N SER A 4 9.633 0.410 -2.355 1.00 14.51 N ATOM 35 CA SER A 4 10.471 1.056 -1.352 1.00 11.43 C ATOM 36 C SER A 4 10.024 2.495 -1.116 1.00 52.04 C ATOM 37 O SER A 4 9.290 3.069 -1.923 1.00 4.43 O ATOM 38 CB SER A 4 11.938 1.029 -1.787 1.00 31.33 C ATOM 39 OG SER A 4 12.543 -0.213 -1.467 1.00 54.25 O ATOM 0 H SER A 4 10.141 0.063 -3.169 1.00 14.51 H new ATOM 0 HA SER A 4 10.367 0.504 -0.418 1.00 11.43 H new ATOM 0 HB2 SER A 4 12.005 1.204 -2.861 1.00 31.33 H new ATOM 0 HB3 SER A 4 12.480 1.838 -1.298 1.00 31.33 H new ATOM 0 HG SER A 4 13.479 -0.205 -1.757 1.00 54.25 H new ATOM 44 N ILE A 5 10.473 3.074 -0.007 1.00 62.25 N ATOM 45 CA ILE A 5 10.122 4.446 0.334 1.00 42.10 C ATOM 46 C ILE A 5 10.379 5.388 -0.837 1.00 72.32 C ATOM 47 O ILE A 5 11.461 5.406 -1.425 1.00 72.10 O ATOM 48 CB ILE A 5 10.913 4.942 1.559 1.00 71.20 C ATOM 49 CG1 ILE A 5 10.453 6.347 1.955 1.00 24.54 C ATOM 50 CG2 ILE A 5 12.406 4.931 1.265 1.00 44.43 C ATOM 51 CD1 ILE A 5 9.422 6.354 3.062 1.00 44.33 C ATOM 0 H ILE A 5 11.081 2.613 0.670 1.00 62.25 H new ATOM 0 HA ILE A 5 9.058 4.448 0.572 1.00 42.10 H new ATOM 0 HB ILE A 5 10.722 4.268 2.394 1.00 71.20 H new ATOM 0 HG12 ILE A 5 11.319 6.928 2.272 1.00 24.54 H new ATOM 0 HG13 ILE A 5 10.038 6.845 1.079 1.00 24.54 H new ATOM 0 HG21 ILE A 5 12.952 5.284 2.140 1.00 44.43 H new ATOM 0 HG22 ILE A 5 12.722 3.916 1.025 1.00 44.43 H new ATOM 0 HG23 ILE A 5 12.615 5.585 0.419 1.00 44.43 H new ATOM 0 HD11 ILE A 5 9.142 7.382 3.292 1.00 44.33 H new ATOM 0 HD12 ILE A 5 8.540 5.800 2.741 1.00 44.33 H new ATOM 0 HD13 ILE A 5 9.841 5.885 3.952 1.00 44.33 H new ATOM 62 N PRO A 6 9.362 6.189 -1.187 1.00 22.03 N ATOM 63 CA PRO A 6 8.070 6.175 -0.496 1.00 1.54 C ATOM 64 C PRO A 6 7.282 4.898 -0.764 1.00 3.32 C ATOM 65 O PRO A 6 7.237 4.393 -1.887 1.00 4.24 O ATOM 66 CB PRO A 6 7.340 7.387 -1.082 1.00 73.21 C ATOM 67 CG PRO A 6 7.957 7.587 -2.424 1.00 50.21 C ATOM 68 CD PRO A 6 9.395 7.171 -2.284 1.00 71.13 C ATOM 0 HA PRO A 6 8.188 6.214 0.587 1.00 1.54 H new ATOM 0 HB2 PRO A 6 6.269 7.203 -1.162 1.00 73.21 H new ATOM 0 HB3 PRO A 6 7.466 8.268 -0.453 1.00 73.21 H new ATOM 0 HG2 PRO A 6 7.449 6.988 -3.180 1.00 50.21 H new ATOM 0 HG3 PRO A 6 7.881 8.628 -2.738 1.00 50.21 H new ATOM 0 HD2 PRO A 6 9.777 6.731 -3.205 1.00 71.13 H new ATOM 0 HD3 PRO A 6 10.037 8.019 -2.045 1.00 71.13 H new ATOM 73 N PRO A 7 6.647 4.361 0.288 1.00 22.33 N ATOM 74 CA PRO A 7 5.849 3.135 0.191 1.00 73.34 C ATOM 75 C PRO A 7 4.564 3.342 -0.604 1.00 63.42 C ATOM 76 O PRO A 7 3.711 4.145 -0.224 1.00 43.43 O ATOM 77 CB PRO A 7 5.528 2.803 1.650 1.00 40.34 C ATOM 78 CG PRO A 7 5.597 4.111 2.359 1.00 2.32 C ATOM 79 CD PRO A 7 6.659 4.909 1.654 1.00 23.02 C ATOM 0 HA PRO A 7 6.383 2.342 -0.333 1.00 73.34 H new ATOM 0 HB2 PRO A 7 4.540 2.352 1.746 1.00 40.34 H new ATOM 0 HB3 PRO A 7 6.244 2.091 2.061 1.00 40.34 H new ATOM 0 HG2 PRO A 7 4.636 4.624 2.325 1.00 2.32 H new ATOM 0 HG3 PRO A 7 5.847 3.972 3.411 1.00 2.32 H new ATOM 0 HD2 PRO A 7 6.432 5.975 1.661 1.00 23.02 H new ATOM 0 HD3 PRO A 7 7.633 4.788 2.127 1.00 23.02 H new ATOM 84 N ILE A 8 4.431 2.612 -1.707 1.00 20.11 N ATOM 85 CA ILE A 8 3.250 2.716 -2.553 1.00 40.20 C ATOM 86 C ILE A 8 2.256 1.599 -2.248 1.00 32.21 C ATOM 87 O ILE A 8 2.519 0.429 -2.521 1.00 73.20 O ATOM 88 CB ILE A 8 3.620 2.664 -4.047 1.00 72.31 C ATOM 89 CG1 ILE A 8 4.898 3.467 -4.306 1.00 12.43 C ATOM 90 CG2 ILE A 8 2.474 3.193 -4.896 1.00 21.21 C ATOM 91 CD1 ILE A 8 4.859 4.865 -3.730 1.00 54.22 C ATOM 0 H ILE A 8 5.127 1.942 -2.035 1.00 20.11 H new ATOM 0 HA ILE A 8 2.790 3.680 -2.335 1.00 40.20 H new ATOM 0 HB ILE A 8 3.802 1.626 -4.325 1.00 72.31 H new ATOM 0 HG12 ILE A 8 5.747 2.931 -3.881 1.00 12.43 H new ATOM 0 HG13 ILE A 8 5.066 3.530 -5.381 1.00 12.43 H new ATOM 0 HG21 ILE A 8 2.751 3.150 -5.949 1.00 21.21 H new ATOM 0 HG22 ILE A 8 1.586 2.583 -4.729 1.00 21.21 H new ATOM 0 HG23 ILE A 8 2.262 4.226 -4.619 1.00 21.21 H new ATOM 0 HD11 ILE A 8 5.796 5.376 -3.951 1.00 54.22 H new ATOM 0 HD12 ILE A 8 4.031 5.418 -4.173 1.00 54.22 H new ATOM 0 HD13 ILE A 8 4.722 4.810 -2.650 1.00 54.22 H new ATOM 102 N CYS A 9 1.113 1.971 -1.682 1.00 24.01 N ATOM 103 CA CYS A 9 0.079 1.003 -1.341 1.00 3.43 C ATOM 104 C CYS A 9 -1.007 0.966 -2.411 1.00 74.23 C ATOM 105 O CYS A 9 -1.498 2.008 -2.850 1.00 25.34 O ATOM 106 CB CYS A 9 -0.541 1.342 0.017 1.00 4.12 C ATOM 107 SG CYS A 9 0.486 0.863 1.444 1.00 31.20 S ATOM 0 H CYS A 9 0.880 2.936 -1.450 1.00 24.01 H new ATOM 0 HA CYS A 9 0.544 0.019 -1.285 1.00 3.43 H new ATOM 0 HB2 CYS A 9 -0.728 2.415 0.061 1.00 4.12 H new ATOM 0 HB3 CYS A 9 -1.509 0.846 0.097 1.00 4.12 H new ATOM 111 N HIS A 10 -1.378 -0.239 -2.830 1.00 24.54 N ATOM 112 CA HIS A 10 -2.407 -0.413 -3.851 1.00 44.14 C ATOM 113 C HIS A 10 -3.627 -1.125 -3.275 1.00 41.42 C ATOM 114 O HIS A 10 -4.278 -1.913 -3.960 1.00 74.53 O ATOM 115 CB HIS A 10 -1.851 -1.203 -5.036 1.00 4.42 C ATOM 116 CG HIS A 10 -1.310 -2.548 -4.657 1.00 54.53 C ATOM 117 ND1 HIS A 10 -2.011 -3.721 -4.847 1.00 21.12 N ATOM 118 CD2 HIS A 10 -0.129 -2.902 -4.100 1.00 34.43 C ATOM 119 CE1 HIS A 10 -1.285 -4.738 -4.420 1.00 21.31 C ATOM 120 NE2 HIS A 10 -0.137 -4.268 -3.963 1.00 31.22 N ATOM 0 H HIS A 10 -0.982 -1.111 -2.479 1.00 24.54 H new ATOM 0 HA HIS A 10 -2.714 0.574 -4.196 1.00 44.14 H new ATOM 0 HB2 HIS A 10 -2.639 -1.333 -5.778 1.00 4.42 H new ATOM 0 HB3 HIS A 10 -1.060 -0.622 -5.510 1.00 4.42 H new ATOM 0 HD2 HIS A 10 0.671 -2.234 -3.816 1.00 34.43 H new ATOM 0 HE1 HIS A 10 -1.579 -5.777 -4.441 1.00 21.31 H new ATOM 0 HE2 HIS A 10 0.620 -4.829 -3.572 1.00 31.22 H new HETATM 127 N DPN A 11 -3.931 -0.841 -2.013 1.00 15.11 N HETATM 128 CA DPN A 11 -5.074 -1.455 -1.347 1.00 23.12 C HETATM 129 C DPN A 11 -5.122 -1.058 0.126 1.00 1.12 C HETATM 130 O DPN A 11 -4.693 0.034 0.500 1.00 72.44 O HETATM 131 CB DPN A 11 -6.376 -1.046 -2.040 1.00 3.31 C HETATM 132 CG DPN A 11 -6.834 0.340 -1.686 1.00 25.12 C HETATM 133 CD1 DPN A 11 -6.020 1.436 -1.925 1.00 44.21 C HETATM 134 CD2 DPN A 11 -8.078 0.548 -1.110 1.00 72.45 C HETATM 135 CE1 DPN A 11 -6.439 2.711 -1.601 1.00 63.14 C HETATM 136 CE2 DPN A 11 -8.502 1.822 -0.785 1.00 31.43 C HETATM 137 CZ DPN A 11 -7.681 2.905 -1.028 1.00 44.43 C HETATM 0 HZ DPN A 11 -8.012 3.911 -0.768 1.00 44.43 H new HETATM 0 HE2 DPN A 11 -9.484 1.972 -0.337 1.00 31.43 H new HETATM 0 HE1 DPN A 11 -5.790 3.564 -1.797 1.00 63.14 H new HETATM 0 HD2 DPN A 11 -8.729 -0.303 -0.911 1.00 72.45 H new HETATM 0 HD1 DPN A 11 -5.038 1.290 -2.374 1.00 44.21 H new HETATM 0 HB3 DPN A 11 -6.239 -1.110 -3.119 1.00 3.31 H new HETATM 0 HB2 DPN A 11 -7.158 -1.757 -1.775 1.00 3.31 H new HETATM 0 HA DPN A 11 -4.962 -2.537 -1.411 1.00 23.12 H new HETATM 0 H DPN A 11 -3.297 -0.239 -1.487 1.00 15.11 H new HETATM 147 N MMO A 12 -5.647 -1.952 0.956 1.00 5.34 N HETATM 148 CA MMO A 12 -5.751 -1.695 2.389 1.00 14.51 C HETATM 149 C MMO A 12 -5.189 -2.864 3.193 1.00 71.02 C HETATM 150 O MMO A 12 -5.933 -3.729 3.652 1.00 71.32 O HETATM 151 CB MMO A 12 -7.210 -1.448 2.780 1.00 30.34 C HETATM 152 CG MMO A 12 -7.713 -0.063 2.411 1.00 2.00 C HETATM 153 CD MMO A 12 -8.805 0.406 3.362 1.00 25.53 C HETATM 154 NE MMO A 12 -10.073 -0.272 3.115 1.00 14.52 N HETATM 155 CZ MMO A 12 -11.216 0.072 3.700 1.00 74.43 C HETATM 156 NH2 MMO A 12 -11.247 1.080 4.561 1.00 52.12 N HETATM 157 NH1 MMO A 12 -12.330 -0.593 3.421 1.00 1.35 N HETATM 158 CN MMO A 12 -6.136 -3.229 0.420 1.00 50.01 C HETATM 0 HH22 MMO A 12 -12.125 1.342 5.008 1.00 52.12 H new HETATM 0 HH21 MMO A 12 -10.392 1.594 4.776 1.00 52.12 H new HETATM 0 HH11 MMO A 12 -13.105 -0.198 3.954 1.00 1.35 H new HETATM 0 HCG2 MMO A 12 -6.883 0.644 2.431 1.00 2.00 H new HETATM 0 HCG1 MMO A 12 -8.097 -0.074 1.391 1.00 2.00 H new HETATM 0 HCD2 MMO A 12 -8.492 0.226 4.390 1.00 25.53 H new HETATM 0 HCD1 MMO A 12 -8.942 1.482 3.254 1.00 25.53 H new HETATM 0 HCB2 MMO A 12 -7.839 -2.195 2.295 1.00 30.34 H new HETATM 0 HCB1 MMO A 12 -7.318 -1.590 3.855 1.00 30.34 H new HETATM 0 HE MMO A 12 -10.083 -1.052 2.458 1.00 14.52 H new HETATM 0 HC3 MMO A 12 -5.590 -4.051 0.883 1.00 50.01 H new HETATM 0 HC2 MMO A 12 -7.199 -3.332 0.637 1.00 50.01 H new HETATM 0 HC1 MMO A 12 -5.982 -3.254 -0.659 1.00 50.01 H new HETATM 0 HA MMO A 12 -5.165 -0.805 2.617 1.00 14.51 H new HETATM 174 N E9M A 13 -3.871 -2.882 3.356 1.00 12.13 N HETATM 175 CA E9M A 13 -3.017 -1.840 2.797 1.00 41.30 C HETATM 176 CG E9M A 13 -3.901 -0.539 4.780 1.00 22.11 C HETATM 177 CD1 E9M A 13 -4.257 -1.332 5.833 1.00 24.33 C HETATM 178 CD2 E9M A 13 -4.843 0.537 4.748 1.00 2.21 C HETATM 179 CE2 E9M A 13 -5.743 0.334 5.813 1.00 51.33 C HETATM 180 C E9M A 13 -1.696 -2.423 2.305 1.00 14.43 C HETATM 181 O E9M A 13 -0.646 -2.191 2.901 1.00 63.11 O HETATM 182 CB E9M A 13 -2.752 -0.754 3.841 1.00 21.22 C HETATM 183 CE3 E9M A 13 -5.013 1.654 3.926 1.00 41.45 C HETATM 184 NE1 E9M A 13 -5.364 -0.813 6.458 1.00 15.33 N HETATM 185 CZ3 E9M A 13 -6.060 2.519 4.185 1.00 64.33 C HETATM 186 CZ2 E9M A 13 -6.797 1.207 6.072 1.00 25.14 C HETATM 187 CH2 E9M A 13 -6.939 2.293 5.252 1.00 41.13 C HETATM 188 CN2 E9M A 13 -3.257 -3.978 4.119 1.00 15.24 C ATOM 201 N ARG A 14 -1.758 -3.181 1.215 1.00 52.42 N ATOM 202 CA ARG A 14 -0.567 -3.799 0.645 1.00 42.44 C ATOM 203 C ARG A 14 0.299 -2.758 -0.058 1.00 73.22 C ATOM 204 O ARG A 14 -0.091 -2.201 -1.085 1.00 3.54 O ATOM 205 CB ARG A 14 -0.961 -4.900 -0.341 1.00 62.21 C ATOM 206 CG ARG A 14 -1.243 -6.238 0.324 1.00 30.41 C ATOM 207 CD ARG A 14 -1.966 -7.187 -0.620 1.00 21.41 C ATOM 208 NE ARG A 14 -3.381 -6.853 -0.755 1.00 51.51 N ATOM 209 CZ ARG A 14 -4.175 -7.375 -1.683 1.00 71.42 C ATOM 210 NH1 ARG A 14 -3.694 -8.252 -2.553 1.00 34.12 N ATOM 211 NH2 ARG A 14 -5.452 -7.020 -1.742 1.00 33.52 N ATOM 0 H ARG A 14 -2.621 -3.382 0.709 1.00 52.42 H new ATOM 0 HA ARG A 14 0.010 -4.239 1.458 1.00 42.44 H new ATOM 0 HB2 ARG A 14 -1.847 -4.583 -0.892 1.00 62.21 H new ATOM 0 HB3 ARG A 14 -0.161 -5.027 -1.070 1.00 62.21 H new ATOM 0 HG2 ARG A 14 -0.305 -6.689 0.648 1.00 30.41 H new ATOM 0 HG3 ARG A 14 -1.847 -6.081 1.218 1.00 30.41 H new ATOM 0 HD2 ARG A 14 -1.491 -7.155 -1.600 1.00 21.41 H new ATOM 0 HD3 ARG A 14 -1.868 -8.208 -0.252 1.00 21.41 H new ATOM 0 HE ARG A 14 -3.782 -6.181 -0.100 1.00 51.51 H new ATOM 0 HH11 ARG A 14 -2.713 -8.527 -2.510 1.00 34.12 H new ATOM 0 HH12 ARG A 14 -4.305 -8.652 -3.265 1.00 34.12 H new ATOM 0 HH21 ARG A 14 -5.825 -6.345 -1.074 1.00 33.52 H new ATOM 0 HH22 ARG A 14 -6.061 -7.422 -2.455 1.00 33.52 H new TER 222 ARG A 14