USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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 Set 1.1: A 2 THR OG1 : rot -42:sc= 0.728 USER MOD Set 1.2: A 4 SER OG : rot 78:sc= 0.0973 USER MOD Single : A 1 CYS N :NH3+ -113:sc= -0.137 (180deg=-1.36) USER MOD Single : A 10 HIS : no HE2:sc= -1.22 K(o=-1.2,f=-3.3) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.364 -3.119 1.335 1.00 0.41 N ATOM 2 CA CYS A 1 1.408 -2.128 1.109 1.00 25.44 C ATOM 3 C CYS A 1 2.682 -2.789 0.589 1.00 54.12 C ATOM 4 O CYS A 1 2.896 -3.987 0.779 1.00 4.15 O ATOM 5 CB CYS A 1 1.709 -1.369 2.404 1.00 55.20 C ATOM 6 SG CYS A 1 0.317 -0.367 3.017 1.00 63.12 S ATOM 0 H3 CYS A 1 -0.411 -2.968 0.658 1.00 0.41 H new ATOM 0 HA CYS A 1 1.050 -1.425 0.357 1.00 25.44 H new ATOM 0 HB2 CYS A 1 1.995 -2.085 3.175 1.00 55.20 H new ATOM 0 HB3 CYS A 1 2.567 -0.718 2.240 1.00 55.20 H new ATOM 10 N THR A 2 3.523 -2.001 -0.072 1.00 44.31 N ATOM 11 CA THR A 2 4.774 -2.507 -0.622 1.00 31.43 C ATOM 12 C THR A 2 5.972 -1.979 0.159 1.00 51.23 C ATOM 13 O THR A 2 5.821 -1.423 1.246 1.00 20.10 O ATOM 14 CB THR A 2 4.932 -2.124 -2.106 1.00 4.04 C ATOM 15 OG1 THR A 2 5.067 -0.705 -2.233 1.00 25.10 O ATOM 16 CG2 THR A 2 3.736 -2.601 -2.917 1.00 42.32 C ATOM 0 H THR A 2 3.360 -1.008 -0.240 1.00 44.31 H new ATOM 0 HA THR A 2 4.739 -3.593 -0.537 1.00 31.43 H new ATOM 0 HB THR A 2 5.829 -2.609 -2.492 1.00 4.04 H new ATOM 0 HG1 THR A 2 4.431 -0.261 -1.634 1.00 25.10 H new ATOM 0 HG21 THR A 2 3.869 -2.320 -3.962 1.00 42.32 H new ATOM 0 HG22 THR A 2 3.654 -3.685 -2.841 1.00 42.32 H new ATOM 0 HG23 THR A 2 2.827 -2.140 -2.530 1.00 42.32 H new ATOM 24 N ALA A 3 7.162 -2.156 -0.404 1.00 64.53 N ATOM 25 CA ALA A 3 8.388 -1.694 0.238 1.00 53.14 C ATOM 26 C ALA A 3 9.162 -0.748 -0.673 1.00 70.44 C ATOM 27 O ALA A 3 10.239 -1.087 -1.167 1.00 2.25 O ATOM 28 CB ALA A 3 9.257 -2.878 0.632 1.00 13.22 C ATOM 0 H ALA A 3 7.304 -2.616 -1.303 1.00 64.53 H new ATOM 0 HA ALA A 3 8.112 -1.145 1.138 1.00 53.14 H new ATOM 0 HB1 ALA A 3 10.168 -2.518 1.110 1.00 13.22 H new ATOM 0 HB2 ALA A 3 8.710 -3.515 1.327 1.00 13.22 H new ATOM 0 HB3 ALA A 3 9.516 -3.451 -0.258 1.00 13.22 H new ATOM 34 N SER A 4 8.608 0.440 -0.895 1.00 33.04 N ATOM 35 CA SER A 4 9.245 1.434 -1.752 1.00 33.11 C ATOM 36 C SER A 4 9.631 2.673 -0.951 1.00 31.51 C ATOM 37 O SER A 4 9.194 2.851 0.186 1.00 0.21 O ATOM 38 CB SER A 4 8.309 1.823 -2.898 1.00 22.33 C ATOM 39 OG SER A 4 7.527 0.718 -3.317 1.00 41.13 O ATOM 0 H SER A 4 7.719 0.738 -0.493 1.00 33.04 H new ATOM 0 HA SER A 4 10.152 0.994 -2.167 1.00 33.11 H new ATOM 0 HB2 SER A 4 7.655 2.634 -2.578 1.00 22.33 H new ATOM 0 HB3 SER A 4 8.894 2.198 -3.738 1.00 22.33 H new ATOM 0 HG SER A 4 6.791 0.579 -2.685 1.00 41.13 H new ATOM 44 N ILE A 5 10.454 3.525 -1.553 1.00 63.31 N ATOM 45 CA ILE A 5 10.898 4.748 -0.898 1.00 40.11 C ATOM 46 C ILE A 5 10.649 5.967 -1.780 1.00 62.31 C ATOM 47 O ILE A 5 11.364 6.217 -2.751 1.00 4.31 O ATOM 48 CB ILE A 5 12.395 4.684 -0.541 1.00 75.40 C ATOM 49 CG1 ILE A 5 12.874 6.035 -0.008 1.00 64.35 C ATOM 50 CG2 ILE A 5 13.212 4.269 -1.757 1.00 12.02 C ATOM 51 CD1 ILE A 5 12.091 6.524 1.190 1.00 55.32 C ATOM 0 H ILE A 5 10.826 3.390 -2.493 1.00 63.31 H new ATOM 0 HA ILE A 5 10.317 4.842 0.020 1.00 40.11 H new ATOM 0 HB ILE A 5 12.535 3.937 0.240 1.00 75.40 H new ATOM 0 HG12 ILE A 5 13.927 5.957 0.264 1.00 64.35 H new ATOM 0 HG13 ILE A 5 12.804 6.776 -0.804 1.00 64.35 H new ATOM 0 HG21 ILE A 5 14.268 4.228 -1.489 1.00 12.02 H new ATOM 0 HG22 ILE A 5 12.885 3.286 -2.097 1.00 12.02 H new ATOM 0 HG23 ILE A 5 13.068 4.995 -2.557 1.00 12.02 H new ATOM 0 HD11 ILE A 5 12.486 7.487 1.514 1.00 55.32 H new ATOM 0 HD12 ILE A 5 11.041 6.635 0.918 1.00 55.32 H new ATOM 0 HD13 ILE A 5 12.181 5.803 2.002 1.00 55.32 H new ATOM 62 N PRO A 6 9.612 6.745 -1.435 1.00 21.11 N ATOM 63 CA PRO A 6 8.755 6.456 -0.282 1.00 4.25 C ATOM 64 C PRO A 6 7.884 5.223 -0.501 1.00 43.42 C ATOM 65 O PRO A 6 7.786 4.692 -1.607 1.00 52.10 O ATOM 66 CB PRO A 6 7.887 7.711 -0.163 1.00 3.32 C ATOM 67 CG PRO A 6 7.859 8.285 -1.537 1.00 5.12 C ATOM 68 CD PRO A 6 9.196 7.966 -2.145 1.00 24.21 C ATOM 0 HA PRO A 6 9.336 6.237 0.614 1.00 4.25 H new ATOM 0 HB2 PRO A 6 6.883 7.466 0.184 1.00 3.32 H new ATOM 0 HB3 PRO A 6 8.308 8.417 0.552 1.00 3.32 H new ATOM 0 HG2 PRO A 6 7.050 7.852 -2.125 1.00 5.12 H new ATOM 0 HG3 PRO A 6 7.691 9.361 -1.507 1.00 5.12 H new ATOM 0 HD2 PRO A 6 9.119 7.799 -3.219 1.00 24.21 H new ATOM 0 HD3 PRO A 6 9.908 8.778 -1.998 1.00 24.21 H new ATOM 73 N PRO A 7 7.236 4.757 0.576 1.00 21.04 N ATOM 74 CA PRO A 7 6.361 3.582 0.526 1.00 35.11 C ATOM 75 C PRO A 7 5.077 3.848 -0.254 1.00 4.52 C ATOM 76 O PRO A 7 4.518 4.944 -0.190 1.00 32.03 O ATOM 77 CB PRO A 7 6.046 3.311 1.998 1.00 33.22 C ATOM 78 CG PRO A 7 6.209 4.629 2.671 1.00 53.15 C ATOM 79 CD PRO A 7 7.307 5.340 1.926 1.00 33.44 C ATOM 0 HA PRO A 7 6.834 2.743 0.016 1.00 35.11 H new ATOM 0 HB2 PRO A 7 5.034 2.926 2.122 1.00 33.22 H new ATOM 0 HB3 PRO A 7 6.723 2.567 2.417 1.00 33.22 H new ATOM 0 HG2 PRO A 7 5.282 5.201 2.639 1.00 53.15 H new ATOM 0 HG3 PRO A 7 6.469 4.501 3.722 1.00 53.15 H new ATOM 0 HD2 PRO A 7 7.147 6.418 1.907 1.00 33.44 H new ATOM 0 HD3 PRO A 7 8.280 5.170 2.386 1.00 33.44 H new ATOM 84 N ILE A 8 4.614 2.842 -0.986 1.00 13.12 N ATOM 85 CA ILE A 8 3.396 2.967 -1.775 1.00 13.12 C ATOM 86 C ILE A 8 2.486 1.758 -1.579 1.00 32.10 C ATOM 87 O ILE A 8 2.943 0.614 -1.596 1.00 52.55 O ATOM 88 CB ILE A 8 3.710 3.123 -3.274 1.00 73.21 C ATOM 89 CG1 ILE A 8 2.460 2.842 -4.111 1.00 40.21 C ATOM 90 CG2 ILE A 8 4.843 2.192 -3.677 1.00 32.41 C ATOM 91 CD1 ILE A 8 2.368 1.413 -4.599 1.00 40.35 C ATOM 0 H ILE A 8 5.065 1.929 -1.049 1.00 13.12 H new ATOM 0 HA ILE A 8 2.884 3.863 -1.425 1.00 13.12 H new ATOM 0 HB ILE A 8 4.026 4.150 -3.459 1.00 73.21 H new ATOM 0 HG12 ILE A 8 1.576 3.072 -3.517 1.00 40.21 H new ATOM 0 HG13 ILE A 8 2.450 3.512 -4.971 1.00 40.21 H new ATOM 0 HG21 ILE A 8 5.053 2.314 -4.740 1.00 32.41 H new ATOM 0 HG22 ILE A 8 5.736 2.434 -3.100 1.00 32.41 H new ATOM 0 HG23 ILE A 8 4.553 1.160 -3.481 1.00 32.41 H new ATOM 0 HD11 ILE A 8 1.458 1.287 -5.185 1.00 40.35 H new ATOM 0 HD12 ILE A 8 3.234 1.184 -5.220 1.00 40.35 H new ATOM 0 HD13 ILE A 8 2.346 0.737 -3.744 1.00 40.35 H new ATOM 102 N CYS A 9 1.196 2.019 -1.397 1.00 32.20 N ATOM 103 CA CYS A 9 0.221 0.953 -1.199 1.00 61.24 C ATOM 104 C CYS A 9 -0.686 0.813 -2.419 1.00 1.02 C ATOM 105 O CYS A 9 -0.926 1.782 -3.142 1.00 32.30 O ATOM 106 CB CYS A 9 -0.621 1.229 0.047 1.00 4.11 C ATOM 107 SG CYS A 9 0.286 1.037 1.615 1.00 23.12 S ATOM 0 H CYS A 9 0.801 2.959 -1.383 1.00 32.20 H new ATOM 0 HA CYS A 9 0.764 0.018 -1.062 1.00 61.24 H new ATOM 0 HB2 CYS A 9 -1.014 2.244 -0.011 1.00 4.11 H new ATOM 0 HB3 CYS A 9 -1.478 0.555 0.050 1.00 4.11 H new ATOM 111 N HIS A 10 -1.186 -0.397 -2.642 1.00 13.02 N ATOM 112 CA HIS A 10 -2.068 -0.664 -3.772 1.00 54.54 C ATOM 113 C HIS A 10 -3.377 -1.293 -3.306 1.00 1.12 C ATOM 114 O HIS A 10 -4.027 -2.026 -4.052 1.00 23.55 O ATOM 115 CB HIS A 10 -1.376 -1.585 -4.779 1.00 32.11 C ATOM 116 CG HIS A 10 -1.113 -2.961 -4.247 1.00 72.33 C ATOM 117 ND1 HIS A 10 -2.042 -3.978 -4.300 1.00 22.54 N ATOM 118 CD2 HIS A 10 -0.015 -3.485 -3.653 1.00 0.21 C ATOM 119 CE1 HIS A 10 -1.529 -5.069 -3.759 1.00 60.55 C ATOM 120 NE2 HIS A 10 -0.298 -4.797 -3.358 1.00 54.44 N ATOM 0 H HIS A 10 -0.996 -1.209 -2.055 1.00 13.02 H new ATOM 0 HA HIS A 10 -2.295 0.286 -4.255 1.00 54.54 H new ATOM 0 HB2 HIS A 10 -1.994 -1.662 -5.674 1.00 32.11 H new ATOM 0 HB3 HIS A 10 -0.431 -1.134 -5.082 1.00 32.11 H new ATOM 0 HD1 HIS A 10 -2.979 -3.900 -4.695 1.00 22.54 H new ATOM 0 HD2 HIS A 10 0.911 -2.968 -3.449 1.00 0.21 H new ATOM 0 HE1 HIS A 10 -2.030 -6.021 -3.661 1.00 60.55 H new HETATM 127 N DPN A 11 -3.758 -1.003 -2.067 1.00 5.45 N HETATM 128 CA DPN A 11 -4.990 -1.538 -1.499 1.00 12.42 C HETATM 129 C DPN A 11 -5.184 -1.055 -0.065 1.00 13.34 C HETATM 130 O DPN A 11 -4.667 -0.008 0.325 1.00 55.05 O HETATM 131 CB DPN A 11 -6.191 -1.130 -2.355 1.00 0.04 C HETATM 132 CG DPN A 11 -6.068 0.248 -2.940 1.00 52.21 C HETATM 133 CD1 DPN A 11 -6.026 0.430 -4.313 1.00 44.30 C HETATM 134 CD2 DPN A 11 -5.997 1.362 -2.118 1.00 33.34 C HETATM 135 CE1 DPN A 11 -5.913 1.697 -4.855 1.00 60.51 C HETATM 136 CE2 DPN A 11 -5.884 2.630 -2.654 1.00 73.22 C HETATM 137 CZ DPN A 11 -5.843 2.798 -4.024 1.00 62.43 C HETATM 0 HZ DPN A 11 -5.756 3.798 -4.449 1.00 62.43 H new HETATM 0 HE2 DPN A 11 -5.827 3.497 -1.996 1.00 73.22 H new HETATM 0 HE1 DPN A 11 -5.879 1.827 -5.937 1.00 60.51 H new HETATM 0 HD2 DPN A 11 -6.031 1.236 -1.036 1.00 33.34 H new HETATM 0 HD1 DPN A 11 -6.083 -0.435 -4.973 1.00 44.30 H new HETATM 0 HB3 DPN A 11 -6.312 -1.850 -3.164 1.00 0.04 H new HETATM 0 HB2 DPN A 11 -7.094 -1.179 -1.747 1.00 0.04 H new HETATM 0 HA DPN A 11 -4.913 -2.625 -1.489 1.00 12.42 H new HETATM 0 H DPN A 11 -3.162 -0.392 -1.508 1.00 5.45 H new HETATM 147 N MMO A 12 -5.935 -1.825 0.717 1.00 60.41 N HETATM 148 CA MMO A 12 -6.197 -1.477 2.108 1.00 73.32 C HETATM 149 C MMO A 12 -6.077 -2.702 3.007 1.00 22.31 C HETATM 150 O MMO A 12 -7.081 -3.301 3.396 1.00 62.12 O HETATM 151 CB MMO A 12 -7.592 -0.862 2.246 1.00 32.35 C HETATM 152 CG MMO A 12 -7.591 0.657 2.251 1.00 12.42 C HETATM 153 CD MMO A 12 -8.998 1.213 2.401 1.00 42.22 C HETATM 154 NE MMO A 12 -9.543 0.973 3.735 1.00 51.12 N HETATM 155 CZ MMO A 12 -10.256 -0.101 4.054 1.00 51.12 C HETATM 156 NH2 MMO A 12 -10.510 -1.028 3.141 1.00 53.13 N HETATM 157 NH1 MMO A 12 -10.717 -0.249 5.289 1.00 14.32 N HETATM 158 CN MMO A 12 -6.513 -3.059 0.165 1.00 52.52 C HETATM 0 HH22 MMO A 12 -11.058 -1.852 3.389 1.00 53.13 H new HETATM 0 HH21 MMO A 12 -10.157 -0.918 2.190 1.00 53.13 H new HETATM 0 HH11 MMO A 12 -11.238 -1.123 5.355 1.00 14.32 H new HETATM 0 HCG2 MMO A 12 -6.966 1.019 3.068 1.00 12.42 H new HETATM 0 HCG1 MMO A 12 -7.150 1.025 1.325 1.00 12.42 H new HETATM 0 HCD2 MMO A 12 -8.987 2.285 2.201 1.00 42.22 H new HETATM 0 HCD1 MMO A 12 -9.649 0.756 1.656 1.00 42.22 H new HETATM 0 HCB2 MMO A 12 -8.217 -1.214 1.425 1.00 32.35 H new HETATM 0 HCB1 MMO A 12 -8.047 -1.219 3.170 1.00 32.35 H new HETATM 0 HE MMO A 12 -9.366 1.668 4.461 1.00 51.12 H new HETATM 0 HC3 MMO A 12 -6.150 -3.916 0.732 1.00 52.52 H new HETATM 0 HC2 MMO A 12 -7.600 -3.014 0.233 1.00 52.52 H new HETATM 0 HC1 MMO A 12 -6.219 -3.163 -0.879 1.00 52.52 H new HETATM 0 HA MMO A 12 -5.452 -0.746 2.421 1.00 73.32 H new HETATM 174 N E9M A 13 -4.843 -3.071 3.334 1.00 4.53 N HETATM 175 CA E9M A 13 -3.675 -2.338 2.857 1.00 30.32 C HETATM 176 CG E9M A 13 -4.321 -0.706 4.678 1.00 40.22 C HETATM 177 CD1 E9M A 13 -5.051 -1.261 5.690 1.00 43.52 C HETATM 178 CD2 E9M A 13 -4.842 0.614 4.484 1.00 53.24 C HETATM 179 CE2 E9M A 13 -5.886 0.791 5.412 1.00 21.20 C HETATM 180 C E9M A 13 -2.545 -3.295 2.493 1.00 22.23 C HETATM 181 O E9M A 13 -1.725 -3.652 3.340 1.00 41.14 O HETATM 182 CB E9M A 13 -3.199 -1.347 3.920 1.00 3.24 C HETATM 183 CE3 E9M A 13 -4.527 1.664 3.616 1.00 21.15 C HETATM 184 NE1 E9M A 13 -5.995 -0.366 6.135 1.00 23.33 N HETATM 185 CZ3 E9M A 13 -5.252 2.837 3.699 1.00 33.42 C HETATM 186 CZ2 E9M A 13 -6.615 1.975 5.496 1.00 32.04 C HETATM 187 CH2 E9M A 13 -6.286 2.985 4.634 1.00 45.44 C HETATM 188 CN2 E9M A 13 -4.650 -4.244 4.199 1.00 44.44 C ATOM 201 N ARG A 14 -2.507 -3.705 1.230 1.00 71.32 N ATOM 202 CA ARG A 14 -1.477 -4.622 0.755 1.00 40.30 C ATOM 203 C ARG A 14 -0.205 -3.864 0.384 1.00 23.15 C ATOM 204 O ARG A 14 0.188 -3.826 -0.782 1.00 4.44 O ATOM 205 CB ARG A 14 -1.983 -5.411 -0.453 1.00 41.41 C ATOM 206 CG ARG A 14 -2.702 -6.698 -0.082 1.00 24.30 C ATOM 207 CD ARG A 14 -3.862 -6.435 0.865 1.00 35.45 C ATOM 208 NE ARG A 14 -3.489 -6.643 2.261 1.00 24.41 N ATOM 209 CZ ARG A 14 -3.444 -7.837 2.841 1.00 63.45 C ATOM 210 NH1 ARG A 14 -3.748 -8.926 2.149 1.00 53.12 N ATOM 211 NH2 ARG A 14 -3.092 -7.944 4.116 1.00 12.50 N ATOM 0 H ARG A 14 -3.177 -3.417 0.517 1.00 71.32 H new ATOM 0 HA ARG A 14 -1.245 -5.317 1.562 1.00 40.30 H new ATOM 0 HB2 ARG A 14 -2.659 -4.781 -1.031 1.00 41.41 H new ATOM 0 HB3 ARG A 14 -1.139 -5.650 -1.100 1.00 41.41 H new ATOM 0 HG2 ARG A 14 -3.071 -7.183 -0.986 1.00 24.30 H new ATOM 0 HG3 ARG A 14 -1.999 -7.387 0.385 1.00 24.30 H new ATOM 0 HD2 ARG A 14 -4.213 -5.411 0.733 1.00 35.45 H new ATOM 0 HD3 ARG A 14 -4.693 -7.092 0.611 1.00 35.45 H new ATOM 0 HE ARG A 14 -3.250 -5.826 2.822 1.00 24.41 H new ATOM 0 HH11 ARG A 14 -4.017 -8.848 1.168 1.00 53.12 H new ATOM 0 HH12 ARG A 14 -3.712 -9.842 2.597 1.00 53.12 H new ATOM 0 HH21 ARG A 14 -2.856 -7.109 4.652 1.00 12.50 H new ATOM 0 HH22 ARG A 14 -3.058 -8.861 4.560 1.00 12.50 H new TER 222 ARG A 14