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+ 179:sc= 0.904 (180deg=0.903) USER MOD Single : A 2 THR OG1 : rot -48:sc= 1.12 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -1.03 K(o=-1,f=-2.4!) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.485 -2.280 0.647 1.00 75.43 N ATOM 2 CA CYS A 1 2.642 -1.624 0.047 1.00 53.22 C ATOM 3 C CYS A 1 3.559 -2.643 -0.622 1.00 53.33 C ATOM 4 O CYS A 1 3.744 -3.753 -0.122 1.00 13.54 O ATOM 5 CB CYS A 1 3.418 -0.841 1.107 1.00 12.32 C ATOM 6 SG CYS A 1 2.514 0.586 1.788 1.00 70.32 S ATOM 0 H3 CYS A 1 0.884 -1.569 1.111 1.00 75.43 H new ATOM 0 HA CYS A 1 2.281 -0.932 -0.714 1.00 53.22 H new ATOM 0 HB2 CYS A 1 3.679 -1.515 1.923 1.00 12.32 H new ATOM 0 HB3 CYS A 1 4.354 -0.490 0.672 1.00 12.32 H new ATOM 10 N THR A 2 4.133 -2.258 -1.758 1.00 53.53 N ATOM 11 CA THR A 2 5.031 -3.137 -2.497 1.00 30.40 C ATOM 12 C THR A 2 6.037 -2.336 -3.313 1.00 70.04 C ATOM 13 O THR A 2 6.514 -2.793 -4.353 1.00 44.42 O ATOM 14 CB THR A 2 4.250 -4.073 -3.441 1.00 23.40 C ATOM 15 OG1 THR A 2 5.151 -4.984 -4.081 1.00 14.13 O ATOM 16 CG2 THR A 2 3.498 -3.273 -4.493 1.00 12.00 C ATOM 0 H THR A 2 3.992 -1.343 -2.186 1.00 53.53 H new ATOM 0 HA THR A 2 5.563 -3.738 -1.759 1.00 30.40 H new ATOM 0 HB THR A 2 3.527 -4.633 -2.848 1.00 23.40 H new ATOM 0 HG1 THR A 2 5.919 -4.489 -4.435 1.00 14.13 H new ATOM 0 HG21 THR A 2 2.954 -3.954 -5.148 1.00 12.00 H new ATOM 0 HG22 THR A 2 2.794 -2.600 -4.004 1.00 12.00 H new ATOM 0 HG23 THR A 2 4.206 -2.691 -5.082 1.00 12.00 H new ATOM 24 N ALA A 3 6.358 -1.137 -2.837 1.00 43.32 N ATOM 25 CA ALA A 3 7.311 -0.272 -3.522 1.00 3.41 C ATOM 26 C ALA A 3 8.228 0.432 -2.526 1.00 73.20 C ATOM 27 O ALA A 3 7.777 0.914 -1.488 1.00 22.13 O ATOM 28 CB ALA A 3 6.576 0.749 -4.378 1.00 4.31 C ATOM 0 H ALA A 3 5.972 -0.743 -1.979 1.00 43.32 H new ATOM 0 HA ALA A 3 7.930 -0.894 -4.169 1.00 3.41 H new ATOM 0 HB1 ALA A 3 7.300 1.388 -4.884 1.00 4.31 H new ATOM 0 HB2 ALA A 3 5.968 0.231 -5.120 1.00 4.31 H new ATOM 0 HB3 ALA A 3 5.933 1.360 -3.744 1.00 4.31 H new ATOM 34 N SER A 4 9.516 0.485 -2.851 1.00 15.41 N ATOM 35 CA SER A 4 10.495 1.125 -1.982 1.00 65.24 C ATOM 36 C SER A 4 10.046 2.532 -1.600 1.00 21.05 C ATOM 37 O SER A 4 9.209 3.134 -2.273 1.00 35.14 O ATOM 38 CB SER A 4 11.859 1.185 -2.675 1.00 22.24 C ATOM 39 OG SER A 4 12.370 -0.115 -2.908 1.00 44.21 O ATOM 0 H SER A 4 9.905 0.093 -3.709 1.00 15.41 H new ATOM 0 HA SER A 4 10.581 0.530 -1.073 1.00 65.24 H new ATOM 0 HB2 SER A 4 11.766 1.718 -3.621 1.00 22.24 H new ATOM 0 HB3 SER A 4 12.559 1.749 -2.059 1.00 22.24 H new ATOM 0 HG SER A 4 13.241 -0.049 -3.353 1.00 44.21 H new ATOM 44 N ILE A 5 10.606 3.049 -0.512 1.00 3.14 N ATOM 45 CA ILE A 5 10.264 4.386 -0.038 1.00 11.15 C ATOM 46 C ILE A 5 10.364 5.409 -1.163 1.00 23.02 C ATOM 47 O ILE A 5 11.349 5.467 -1.899 1.00 21.34 O ATOM 48 CB ILE A 5 11.177 4.822 1.122 1.00 23.42 C ATOM 49 CG1 ILE A 5 11.203 3.750 2.214 1.00 75.52 C ATOM 50 CG2 ILE A 5 10.709 6.152 1.692 1.00 50.45 C ATOM 51 CD1 ILE A 5 9.830 3.380 2.729 1.00 42.30 C ATOM 0 H ILE A 5 11.298 2.563 0.058 1.00 3.14 H new ATOM 0 HA ILE A 5 9.235 4.342 0.319 1.00 11.15 H new ATOM 0 HB ILE A 5 12.190 4.947 0.739 1.00 23.42 H new ATOM 0 HG12 ILE A 5 11.689 2.856 1.823 1.00 75.52 H new ATOM 0 HG13 ILE A 5 11.811 4.105 3.046 1.00 75.52 H new ATOM 0 HG21 ILE A 5 11.364 6.447 2.511 1.00 50.45 H new ATOM 0 HG22 ILE A 5 10.738 6.913 0.912 1.00 50.45 H new ATOM 0 HG23 ILE A 5 9.689 6.051 2.062 1.00 50.45 H new ATOM 0 HD11 ILE A 5 9.925 2.615 3.500 1.00 42.30 H new ATOM 0 HD12 ILE A 5 9.349 4.263 3.150 1.00 42.30 H new ATOM 0 HD13 ILE A 5 9.225 2.995 1.908 1.00 42.30 H new ATOM 62 N PRO A 6 9.319 6.240 -1.301 1.00 44.05 N ATOM 63 CA PRO A 6 8.140 6.181 -0.432 1.00 2.24 C ATOM 64 C PRO A 6 7.302 4.931 -0.676 1.00 30.21 C ATOM 65 O PRO A 6 7.203 4.429 -1.796 1.00 43.32 O ATOM 66 CB PRO A 6 7.354 7.436 -0.816 1.00 11.25 C ATOM 67 CG PRO A 6 7.773 7.733 -2.214 1.00 1.31 C ATOM 68 CD PRO A 6 9.210 7.301 -2.316 1.00 13.12 C ATOM 0 HA PRO A 6 8.412 6.138 0.623 1.00 2.24 H new ATOM 0 HB2 PRO A 6 6.279 7.265 -0.753 1.00 11.25 H new ATOM 0 HB3 PRO A 6 7.584 8.267 -0.149 1.00 11.25 H new ATOM 0 HG2 PRO A 6 7.152 7.195 -2.930 1.00 1.31 H new ATOM 0 HG3 PRO A 6 7.668 8.795 -2.436 1.00 1.31 H new ATOM 0 HD2 PRO A 6 9.448 6.930 -3.313 1.00 13.12 H new ATOM 0 HD3 PRO A 6 9.893 8.125 -2.111 1.00 13.12 H new ATOM 73 N PRO A 7 6.684 4.413 0.396 1.00 10.00 N ATOM 74 CA PRO A 7 5.844 3.215 0.323 1.00 34.32 C ATOM 75 C PRO A 7 4.541 3.467 -0.428 1.00 73.41 C ATOM 76 O PRO A 7 3.776 4.367 -0.081 1.00 72.32 O ATOM 77 CB PRO A 7 5.559 2.890 1.792 1.00 63.02 C ATOM 78 CG PRO A 7 5.695 4.194 2.501 1.00 41.12 C ATOM 79 CD PRO A 7 6.759 4.958 1.763 1.00 61.14 C ATOM 0 HA PRO A 7 6.334 2.406 -0.219 1.00 34.32 H new ATOM 0 HB2 PRO A 7 4.560 2.473 1.919 1.00 63.02 H new ATOM 0 HB3 PRO A 7 6.264 2.154 2.179 1.00 63.02 H new ATOM 0 HG2 PRO A 7 4.751 4.739 2.499 1.00 41.12 H new ATOM 0 HG3 PRO A 7 5.975 4.044 3.544 1.00 41.12 H new ATOM 0 HD2 PRO A 7 6.568 6.031 1.779 1.00 61.14 H new ATOM 0 HD3 PRO A 7 7.744 4.803 2.204 1.00 61.14 H new ATOM 84 N ILE A 8 4.294 2.664 -1.459 1.00 52.31 N ATOM 85 CA ILE A 8 3.083 2.799 -2.259 1.00 44.45 C ATOM 86 C ILE A 8 2.148 1.614 -2.046 1.00 24.44 C ATOM 87 O ILE A 8 2.453 0.490 -2.445 1.00 23.13 O ATOM 88 CB ILE A 8 3.409 2.919 -3.759 1.00 71.04 C ATOM 89 CG1 ILE A 8 4.276 4.152 -4.019 1.00 0.34 C ATOM 90 CG2 ILE A 8 2.127 2.983 -4.575 1.00 72.34 C ATOM 91 CD1 ILE A 8 5.736 3.829 -4.238 1.00 44.13 C ATOM 0 H ILE A 8 4.917 1.914 -1.759 1.00 52.31 H new ATOM 0 HA ILE A 8 2.588 3.713 -1.930 1.00 44.45 H new ATOM 0 HB ILE A 8 3.969 2.035 -4.066 1.00 71.04 H new ATOM 0 HG12 ILE A 8 3.893 4.677 -4.894 1.00 0.34 H new ATOM 0 HG13 ILE A 8 4.186 4.834 -3.174 1.00 0.34 H new ATOM 0 HG21 ILE A 8 2.373 3.068 -5.633 1.00 72.34 H new ATOM 0 HG22 ILE A 8 1.545 2.077 -4.409 1.00 72.34 H new ATOM 0 HG23 ILE A 8 1.543 3.851 -4.268 1.00 72.34 H new ATOM 0 HD11 ILE A 8 6.290 4.751 -4.416 1.00 44.13 H new ATOM 0 HD12 ILE A 8 6.135 3.331 -3.354 1.00 44.13 H new ATOM 0 HD13 ILE A 8 5.838 3.172 -5.102 1.00 44.13 H new ATOM 102 N CYS A 9 1.008 1.873 -1.414 1.00 33.53 N ATOM 103 CA CYS A 9 0.026 0.827 -1.148 1.00 51.24 C ATOM 104 C CYS A 9 -1.060 0.817 -2.220 1.00 34.50 C ATOM 105 O CYS A 9 -1.745 1.817 -2.435 1.00 73.11 O ATOM 106 CB CYS A 9 -0.604 1.029 0.231 1.00 51.03 C ATOM 107 SG CYS A 9 0.513 0.654 1.620 1.00 10.25 S ATOM 0 H CYS A 9 0.741 2.798 -1.076 1.00 33.53 H new ATOM 0 HA CYS A 9 0.540 -0.134 -1.167 1.00 51.24 H new ATOM 0 HB2 CYS A 9 -0.940 2.062 0.317 1.00 51.03 H new ATOM 0 HB3 CYS A 9 -1.489 0.398 0.310 1.00 51.03 H new ATOM 111 N HIS A 10 -1.213 -0.322 -2.889 1.00 61.42 N ATOM 112 CA HIS A 10 -2.217 -0.464 -3.938 1.00 61.23 C ATOM 113 C HIS A 10 -3.498 -1.080 -3.384 1.00 61.11 C ATOM 114 O HIS A 10 -4.256 -1.721 -4.112 1.00 21.10 O ATOM 115 CB HIS A 10 -1.674 -1.326 -5.079 1.00 3.23 C ATOM 116 CG HIS A 10 -1.700 -2.794 -4.784 1.00 3.04 C ATOM 117 ND1 HIS A 10 -1.541 -3.309 -3.515 1.00 33.42 N ATOM 118 CD2 HIS A 10 -1.867 -3.859 -5.603 1.00 53.44 C ATOM 119 CE1 HIS A 10 -1.609 -4.629 -3.567 1.00 64.11 C ATOM 120 NE2 HIS A 10 -1.806 -4.986 -4.823 1.00 34.14 N ATOM 0 H HIS A 10 -0.655 -1.159 -2.723 1.00 61.42 H new ATOM 0 HA HIS A 10 -2.449 0.529 -4.322 1.00 61.23 H new ATOM 0 HB2 HIS A 10 -2.259 -1.134 -5.979 1.00 3.23 H new ATOM 0 HB3 HIS A 10 -0.649 -1.025 -5.295 1.00 3.23 H new ATOM 0 HD2 HIS A 10 -2.020 -3.827 -6.672 1.00 53.44 H new ATOM 0 HE1 HIS A 10 -1.519 -5.300 -2.726 1.00 64.11 H new ATOM 0 HE2 HIS A 10 -1.898 -5.945 -5.159 1.00 34.14 H new HETATM 127 N DPN A 11 -3.733 -0.882 -2.090 1.00 74.12 N HETATM 128 CA DPN A 11 -4.921 -1.418 -1.439 1.00 52.21 C HETATM 129 C DPN A 11 -4.974 -0.997 0.027 1.00 2.01 C HETATM 130 O DPN A 11 -4.397 0.018 0.414 1.00 42.04 O HETATM 131 CB DPN A 11 -6.183 -0.943 -2.162 1.00 34.21 C HETATM 132 CG DPN A 11 -6.082 0.460 -2.688 1.00 4.25 C HETATM 133 CD1 DPN A 11 -6.162 0.713 -4.048 1.00 43.42 C HETATM 134 CD2 DPN A 11 -5.906 1.528 -1.822 1.00 25.33 C HETATM 135 CE1 DPN A 11 -6.069 2.003 -4.534 1.00 40.32 C HETATM 136 CE2 DPN A 11 -5.811 2.819 -2.301 1.00 1.21 C HETATM 137 CZ DPN A 11 -5.892 3.058 -3.659 1.00 72.13 C HETATM 0 HZ DPN A 11 -5.816 4.077 -4.040 1.00 72.13 H new HETATM 0 HE2 DPN A 11 -5.672 3.649 -1.608 1.00 1.21 H new HETATM 0 HE1 DPN A 11 -6.135 2.188 -5.606 1.00 40.32 H new HETATM 0 HD2 DPN A 11 -5.842 1.346 -0.749 1.00 25.33 H new HETATM 0 HD1 DPN A 11 -6.300 -0.116 -4.743 1.00 43.42 H new HETATM 0 HB3 DPN A 11 -6.393 -1.619 -2.991 1.00 34.21 H new HETATM 0 HB2 DPN A 11 -7.029 -1.006 -1.478 1.00 34.21 H new HETATM 0 HA DPN A 11 -4.871 -2.506 -1.486 1.00 52.21 H new HETATM 0 H DPN A 11 -3.075 -0.310 -1.560 1.00 74.12 H new HETATM 147 N MMO A 12 -5.671 -1.787 0.837 1.00 11.24 N HETATM 148 CA MMO A 12 -5.800 -1.499 2.261 1.00 62.43 C HETATM 149 C MMO A 12 -5.476 -2.732 3.098 1.00 45.12 C HETATM 150 O MMO A 12 -6.373 -3.468 3.508 1.00 4.20 O HETATM 151 CB MMO A 12 -7.215 -1.011 2.579 1.00 42.14 C HETATM 152 CG MMO A 12 -7.516 0.376 2.033 1.00 3.35 C HETATM 153 CD MMO A 12 -8.888 0.862 2.478 1.00 32.24 C HETATM 154 NE MMO A 12 -9.963 0.034 1.936 1.00 4.11 N HETATM 155 CZ MMO A 12 -11.186 -0.013 2.455 1.00 73.24 C HETATM 156 NH2 MMO A 12 -11.486 0.715 3.519 1.00 0.41 N HETATM 157 NH1 MMO A 12 -12.110 -0.790 1.904 1.00 51.41 N HETATM 158 CN MMO A 12 -6.328 -2.980 0.286 1.00 31.44 C HETATM 0 HH22 MMO A 12 -12.425 0.677 3.915 1.00 0.41 H new HETATM 0 HH21 MMO A 12 -10.778 1.314 3.943 1.00 0.41 H new HETATM 0 HH11 MMO A 12 -12.982 -0.704 2.426 1.00 51.41 H new HETATM 0 HCG2 MMO A 12 -6.753 1.076 2.373 1.00 3.35 H new HETATM 0 HCG1 MMO A 12 -7.470 0.358 0.944 1.00 3.35 H new HETATM 0 HCD2 MMO A 12 -8.939 0.856 3.567 1.00 32.24 H new HETATM 0 HCD1 MMO A 12 -9.029 1.894 2.158 1.00 32.24 H new HETATM 0 HCB2 MMO A 12 -7.935 -1.718 2.169 1.00 42.14 H new HETATM 0 HCB1 MMO A 12 -7.354 -1.005 3.660 1.00 42.14 H new HETATM 0 HE MMO A 12 -9.764 -0.539 1.116 1.00 4.11 H new HETATM 0 HC3 MMO A 12 -5.939 -3.870 0.780 1.00 31.44 H new HETATM 0 HC2 MMO A 12 -7.403 -2.913 0.453 1.00 31.44 H new HETATM 0 HC1 MMO A 12 -6.131 -3.043 -0.784 1.00 31.44 H new HETATM 0 HA MMO A 12 -5.087 -0.714 2.512 1.00 62.43 H new HETATM 174 N E9M A 13 -4.188 -2.952 3.345 1.00 55.42 N HETATM 175 CA E9M A 13 -3.152 -2.059 2.842 1.00 64.32 C HETATM 176 CG E9M A 13 -3.978 -0.631 4.761 1.00 50.14 C HETATM 177 CD1 E9M A 13 -4.502 -1.373 5.780 1.00 31.11 C HETATM 178 CD2 E9M A 13 -4.763 0.565 4.688 1.00 32.32 C HETATM 179 CE2 E9M A 13 -5.744 0.480 5.695 1.00 0.22 C HETATM 180 C E9M A 13 -1.895 -2.839 2.470 1.00 21.31 C HETATM 181 O E9M A 13 -1.152 -3.291 3.344 1.00 44.42 O HETATM 182 CB E9M A 13 -2.815 -0.994 3.889 1.00 72.12 C HETATM 183 CE3 E9M A 13 -4.732 1.700 3.873 1.00 62.50 C HETATM 184 NE1 E9M A 13 -5.564 -0.711 6.346 1.00 11.23 N HETATM 185 CZ3 E9M A 13 -5.663 2.696 4.082 1.00 10.23 C HETATM 186 CZ2 E9M A 13 -6.683 1.486 5.905 1.00 34.03 C HETATM 187 CH2 E9M A 13 -6.629 2.585 5.092 1.00 63.32 C HETATM 188 CN2 E9M A 13 -3.802 -4.124 4.145 1.00 41.34 C ATOM 201 N ARG A 14 -1.662 -2.994 1.172 1.00 1.12 N ATOM 202 CA ARG A 14 -0.496 -3.721 0.687 1.00 75.45 C ATOM 203 C ARG A 14 0.463 -2.784 -0.046 1.00 23.12 C ATOM 204 O ARG A 14 0.249 -2.449 -1.210 1.00 0.52 O ATOM 205 CB ARG A 14 -0.927 -4.856 -0.244 1.00 74.12 C ATOM 206 CG ARG A 14 -0.681 -6.241 0.330 1.00 31.03 C ATOM 207 CD ARG A 14 -0.290 -7.234 -0.753 1.00 72.12 C ATOM 208 NE ARG A 14 -1.297 -8.277 -0.929 1.00 22.01 N ATOM 209 CZ ARG A 14 -1.420 -9.322 -0.118 1.00 73.02 C ATOM 210 NH1 ARG A 14 -0.606 -9.463 0.918 1.00 13.41 N ATOM 211 NH2 ARG A 14 -2.361 -10.231 -0.345 1.00 25.10 N ATOM 0 H ARG A 14 -2.265 -2.626 0.437 1.00 1.12 H new ATOM 0 HA ARG A 14 0.022 -4.143 1.548 1.00 75.45 H new ATOM 0 HB2 ARG A 14 -1.988 -4.748 -0.468 1.00 74.12 H new ATOM 0 HB3 ARG A 14 -0.391 -4.763 -1.189 1.00 74.12 H new ATOM 0 HG2 ARG A 14 0.108 -6.190 1.080 1.00 31.03 H new ATOM 0 HG3 ARG A 14 -1.580 -6.590 0.837 1.00 31.03 H new ATOM 0 HD2 ARG A 14 -0.148 -6.705 -1.695 1.00 72.12 H new ATOM 0 HD3 ARG A 14 0.665 -7.692 -0.497 1.00 72.12 H new ATOM 0 HE ARG A 14 -1.940 -8.199 -1.717 1.00 22.01 H new ATOM 0 HH11 ARG A 14 0.119 -8.768 1.095 1.00 13.41 H new ATOM 0 HH12 ARG A 14 -0.704 -10.267 1.538 1.00 13.41 H new ATOM 0 HH21 ARG A 14 -2.989 -10.127 -1.142 1.00 25.10 H new ATOM 0 HH22 ARG A 14 -2.456 -11.033 0.277 1.00 25.10 H new TER 222 ARG A 14