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 Single : A 1 CYS N :NH3+ 159:sc= 0.00482 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -0.544 K(o=-0.54,f=-2.5) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.035 -3.204 0.604 1.00 25.42 N ATOM 2 CA CYS A 1 2.012 -2.204 0.193 1.00 52.13 C ATOM 3 C CYS A 1 3.124 -2.839 -0.637 1.00 74.42 C ATOM 4 O CYS A 1 3.279 -4.060 -0.658 1.00 15.52 O ATOM 5 CB CYS A 1 2.610 -1.510 1.419 1.00 33.21 C ATOM 6 SG CYS A 1 1.535 -0.236 2.151 1.00 13.40 S ATOM 0 H3 CYS A 1 0.507 -2.855 1.429 1.00 25.42 H new ATOM 0 HA CYS A 1 1.500 -1.464 -0.422 1.00 52.13 H new ATOM 0 HB2 CYS A 1 2.832 -2.262 2.176 1.00 33.21 H new ATOM 0 HB3 CYS A 1 3.558 -1.052 1.137 1.00 33.21 H new ATOM 10 N THR A 2 3.895 -2.001 -1.323 1.00 41.31 N ATOM 11 CA THR A 2 4.991 -2.479 -2.157 1.00 74.42 C ATOM 12 C THR A 2 5.948 -1.346 -2.509 1.00 2.20 C ATOM 13 O THR A 2 5.708 -0.189 -2.167 1.00 40.20 O ATOM 14 CB THR A 2 4.470 -3.118 -3.457 1.00 14.02 C ATOM 15 OG1 THR A 2 5.539 -3.786 -4.138 1.00 43.55 O ATOM 16 CG2 THR A 2 3.857 -2.067 -4.370 1.00 30.43 C ATOM 0 H THR A 2 3.781 -0.987 -1.317 1.00 41.31 H new ATOM 0 HA THR A 2 5.523 -3.234 -1.578 1.00 74.42 H new ATOM 0 HB THR A 2 3.698 -3.842 -3.195 1.00 14.02 H new ATOM 0 HG1 THR A 2 5.199 -4.191 -4.963 1.00 43.55 H new ATOM 0 HG21 THR A 2 3.496 -2.543 -5.282 1.00 30.43 H new ATOM 0 HG22 THR A 2 3.025 -1.583 -3.860 1.00 30.43 H new ATOM 0 HG23 THR A 2 4.610 -1.321 -4.624 1.00 30.43 H new ATOM 24 N ALA A 3 7.034 -1.686 -3.196 1.00 23.24 N ATOM 25 CA ALA A 3 8.026 -0.697 -3.597 1.00 21.32 C ATOM 26 C ALA A 3 8.698 -0.069 -2.381 1.00 21.53 C ATOM 27 O ALA A 3 8.142 -0.071 -1.283 1.00 43.34 O ATOM 28 CB ALA A 3 7.381 0.378 -4.459 1.00 13.20 C ATOM 0 H ALA A 3 7.249 -2.640 -3.486 1.00 23.24 H new ATOM 0 HA ALA A 3 8.793 -1.205 -4.182 1.00 21.32 H new ATOM 0 HB1 ALA A 3 8.134 1.110 -4.751 1.00 13.20 H new ATOM 0 HB2 ALA A 3 6.954 -0.079 -5.351 1.00 13.20 H new ATOM 0 HB3 ALA A 3 6.593 0.874 -3.893 1.00 13.20 H new ATOM 34 N SER A 4 9.898 0.466 -2.584 1.00 14.50 N ATOM 35 CA SER A 4 10.647 1.093 -1.502 1.00 60.04 C ATOM 36 C SER A 4 10.244 2.556 -1.337 1.00 71.12 C ATOM 37 O SER A 4 9.424 3.073 -2.097 1.00 64.53 O ATOM 38 CB SER A 4 12.151 0.996 -1.771 1.00 74.21 C ATOM 39 OG SER A 4 12.514 1.752 -2.913 1.00 41.12 O ATOM 0 H SER A 4 10.372 0.478 -3.487 1.00 14.50 H new ATOM 0 HA SER A 4 10.414 0.563 -0.579 1.00 60.04 H new ATOM 0 HB2 SER A 4 12.703 1.355 -0.902 1.00 74.21 H new ATOM 0 HB3 SER A 4 12.431 -0.047 -1.917 1.00 74.21 H new ATOM 0 HG SER A 4 13.479 1.675 -3.063 1.00 41.12 H new ATOM 44 N ILE A 5 10.824 3.214 -0.340 1.00 73.44 N ATOM 45 CA ILE A 5 10.526 4.617 -0.077 1.00 14.42 C ATOM 46 C ILE A 5 10.645 5.453 -1.346 1.00 21.20 C ATOM 47 O ILE A 5 11.629 5.371 -2.083 1.00 55.21 O ATOM 48 CB ILE A 5 11.463 5.199 0.998 1.00 32.33 C ATOM 49 CG1 ILE A 5 11.100 6.658 1.287 1.00 61.42 C ATOM 50 CG2 ILE A 5 12.913 5.086 0.554 1.00 31.30 C ATOM 51 CD1 ILE A 5 10.146 6.824 2.448 1.00 50.25 C ATOM 0 H ILE A 5 11.502 2.799 0.299 1.00 73.44 H new ATOM 0 HA ILE A 5 9.499 4.658 0.286 1.00 14.42 H new ATOM 0 HB ILE A 5 11.339 4.625 1.916 1.00 32.33 H new ATOM 0 HG12 ILE A 5 12.013 7.217 1.494 1.00 61.42 H new ATOM 0 HG13 ILE A 5 10.653 7.097 0.395 1.00 61.42 H new ATOM 0 HG21 ILE A 5 13.563 5.502 1.324 1.00 31.30 H new ATOM 0 HG22 ILE A 5 13.164 4.037 0.394 1.00 31.30 H new ATOM 0 HG23 ILE A 5 13.053 5.638 -0.375 1.00 31.30 H new ATOM 0 HD11 ILE A 5 9.933 7.883 2.595 1.00 50.25 H new ATOM 0 HD12 ILE A 5 9.218 6.293 2.235 1.00 50.25 H new ATOM 0 HD13 ILE A 5 10.598 6.416 3.352 1.00 50.25 H new ATOM 62 N PRO A 6 9.623 6.280 -1.608 1.00 15.23 N ATOM 63 CA PRO A 6 8.447 6.386 -0.739 1.00 61.13 C ATOM 64 C PRO A 6 7.576 5.135 -0.786 1.00 70.23 C ATOM 65 O PRO A 6 7.433 4.488 -1.824 1.00 42.41 O ATOM 66 CB PRO A 6 7.689 7.586 -1.311 1.00 64.03 C ATOM 67 CG PRO A 6 8.108 7.653 -2.739 1.00 61.44 C ATOM 68 CD PRO A 6 9.534 7.174 -2.775 1.00 41.13 C ATOM 0 HA PRO A 6 8.725 6.500 0.309 1.00 61.13 H new ATOM 0 HB2 PRO A 6 6.611 7.453 -1.221 1.00 64.03 H new ATOM 0 HB3 PRO A 6 7.943 8.504 -0.781 1.00 64.03 H new ATOM 0 HG2 PRO A 6 7.470 7.027 -3.363 1.00 61.44 H new ATOM 0 HG3 PRO A 6 8.028 8.670 -3.122 1.00 61.44 H new ATOM 0 HD2 PRO A 6 9.758 6.647 -3.703 1.00 41.13 H new ATOM 0 HD3 PRO A 6 10.238 8.003 -2.701 1.00 41.13 H new ATOM 73 N PRO A 7 6.981 4.784 0.363 1.00 12.21 N ATOM 74 CA PRO A 7 6.111 3.608 0.478 1.00 45.10 C ATOM 75 C PRO A 7 4.793 3.788 -0.266 1.00 73.40 C ATOM 76 O PRO A 7 4.015 4.691 0.039 1.00 2.22 O ATOM 77 CB PRO A 7 5.865 3.496 1.984 1.00 4.01 C ATOM 78 CG PRO A 7 6.049 4.880 2.503 1.00 63.24 C ATOM 79 CD PRO A 7 7.107 5.509 1.639 1.00 53.53 C ATOM 0 HA PRO A 7 6.565 2.719 0.039 1.00 45.10 H new ATOM 0 HB2 PRO A 7 4.862 3.125 2.195 1.00 4.01 H new ATOM 0 HB3 PRO A 7 6.566 2.803 2.449 1.00 4.01 H new ATOM 0 HG2 PRO A 7 5.117 5.443 2.451 1.00 63.24 H new ATOM 0 HG3 PRO A 7 6.356 4.867 3.549 1.00 63.24 H new ATOM 0 HD2 PRO A 7 6.939 6.578 1.512 1.00 53.53 H new ATOM 0 HD3 PRO A 7 8.101 5.392 2.071 1.00 53.53 H new ATOM 84 N ILE A 8 4.548 2.920 -1.243 1.00 63.30 N ATOM 85 CA ILE A 8 3.322 2.982 -2.029 1.00 4.21 C ATOM 86 C ILE A 8 2.400 1.812 -1.703 1.00 4.01 C ATOM 87 O ILE A 8 2.857 0.692 -1.473 1.00 22.02 O ATOM 88 CB ILE A 8 3.621 2.978 -3.540 1.00 41.51 C ATOM 89 CG1 ILE A 8 2.317 2.955 -4.340 1.00 5.14 C ATOM 90 CG2 ILE A 8 4.494 1.788 -3.904 1.00 62.51 C ATOM 91 CD1 ILE A 8 1.880 1.564 -4.743 1.00 12.23 C ATOM 0 H ILE A 8 5.182 2.166 -1.509 1.00 63.30 H new ATOM 0 HA ILE A 8 2.827 3.917 -1.767 1.00 4.21 H new ATOM 0 HB ILE A 8 4.162 3.890 -3.791 1.00 41.51 H new ATOM 0 HG12 ILE A 8 1.528 3.417 -3.747 1.00 5.14 H new ATOM 0 HG13 ILE A 8 2.439 3.563 -5.237 1.00 5.14 H new ATOM 0 HG21 ILE A 8 4.696 1.799 -4.975 1.00 62.51 H new ATOM 0 HG22 ILE A 8 5.435 1.846 -3.356 1.00 62.51 H new ATOM 0 HG23 ILE A 8 3.978 0.864 -3.642 1.00 62.51 H new ATOM 0 HD11 ILE A 8 0.949 1.624 -5.307 1.00 12.23 H new ATOM 0 HD12 ILE A 8 2.651 1.106 -5.363 1.00 12.23 H new ATOM 0 HD13 ILE A 8 1.725 0.958 -3.850 1.00 12.23 H new ATOM 102 N CYS A 9 1.098 2.079 -1.683 1.00 73.42 N ATOM 103 CA CYS A 9 0.110 1.048 -1.386 1.00 50.23 C ATOM 104 C CYS A 9 -0.892 0.911 -2.529 1.00 11.23 C ATOM 105 O CYS A 9 -1.239 1.893 -3.187 1.00 23.21 O ATOM 106 CB CYS A 9 -0.625 1.377 -0.086 1.00 25.12 C ATOM 107 SG CYS A 9 0.400 1.206 1.411 1.00 62.30 S ATOM 0 H CYS A 9 0.703 3.001 -1.869 1.00 73.42 H new ATOM 0 HA CYS A 9 0.634 0.099 -1.269 1.00 50.23 H new ATOM 0 HB2 CYS A 9 -1.000 2.399 -0.142 1.00 25.12 H new ATOM 0 HB3 CYS A 9 -1.493 0.723 0.004 1.00 25.12 H new ATOM 111 N HIS A 10 -1.354 -0.313 -2.759 1.00 34.32 N ATOM 112 CA HIS A 10 -2.317 -0.581 -3.821 1.00 50.31 C ATOM 113 C HIS A 10 -3.556 -1.282 -3.269 1.00 63.54 C ATOM 114 O HIS A 10 -4.162 -2.114 -3.943 1.00 21.15 O ATOM 115 CB HIS A 10 -1.678 -1.435 -4.916 1.00 22.23 C ATOM 116 CG HIS A 10 -1.107 -2.725 -4.411 1.00 14.04 C ATOM 117 ND1 HIS A 10 -1.887 -3.805 -4.054 1.00 23.21 N ATOM 118 CD2 HIS A 10 0.175 -3.105 -4.206 1.00 40.22 C ATOM 119 CE1 HIS A 10 -1.108 -4.793 -3.649 1.00 51.54 C ATOM 120 NE2 HIS A 10 0.148 -4.394 -3.732 1.00 53.13 N ATOM 0 H HIS A 10 -1.077 -1.136 -2.224 1.00 34.32 H new ATOM 0 HA HIS A 10 -2.623 0.374 -4.249 1.00 50.31 H new ATOM 0 HB2 HIS A 10 -2.425 -1.652 -5.679 1.00 22.23 H new ATOM 0 HB3 HIS A 10 -0.887 -0.861 -5.398 1.00 22.23 H new ATOM 0 HD1 HIS A 10 -2.906 -3.836 -4.096 1.00 23.21 H new ATOM 0 HD2 HIS A 10 1.056 -2.506 -4.382 1.00 40.22 H new ATOM 0 HE1 HIS A 10 -1.442 -5.762 -3.308 1.00 51.54 H new HETATM 127 N DPN A 11 -3.924 -0.940 -2.039 1.00 42.05 N HETATM 128 CA DPN A 11 -5.089 -1.536 -1.396 1.00 11.21 C HETATM 129 C DPN A 11 -5.209 -1.069 0.052 1.00 55.22 C HETATM 130 O DPN A 11 -4.786 0.035 0.397 1.00 21.05 O HETATM 131 CB DPN A 11 -6.361 -1.179 -2.166 1.00 53.21 C HETATM 132 CG DPN A 11 -6.887 0.192 -1.852 1.00 12.32 C HETATM 133 CD1 DPN A 11 -6.087 1.311 -2.017 1.00 61.41 C HETATM 134 CD2 DPN A 11 -8.183 0.363 -1.393 1.00 4.51 C HETATM 135 CE1 DPN A 11 -6.567 2.574 -1.729 1.00 63.41 C HETATM 136 CE2 DPN A 11 -8.669 1.624 -1.103 1.00 1.41 C HETATM 137 CZ DPN A 11 -7.861 2.730 -1.271 1.00 51.21 C HETATM 0 HZ DPN A 11 -8.243 3.725 -1.043 1.00 51.21 H new HETATM 0 HE2 DPN A 11 -9.690 1.745 -0.742 1.00 1.41 H new HETATM 0 HE1 DPN A 11 -5.926 3.446 -1.863 1.00 63.41 H new HETATM 0 HD2 DPN A 11 -8.826 -0.507 -1.259 1.00 4.51 H new HETATM 0 HD1 DPN A 11 -5.066 1.193 -2.379 1.00 61.41 H new HETATM 0 HB3 DPN A 11 -6.160 -1.246 -3.235 1.00 53.21 H new HETATM 0 HB2 DPN A 11 -7.132 -1.916 -1.940 1.00 53.21 H new HETATM 0 HA DPN A 11 -4.962 -2.619 -1.401 1.00 11.21 H new HETATM 0 H DPN A 11 -3.322 -0.305 -1.515 1.00 42.05 H new HETATM 147 N MMO A 12 -5.789 -1.918 0.895 1.00 44.21 N HETATM 148 CA MMO A 12 -5.965 -1.594 2.305 1.00 71.30 C HETATM 149 C MMO A 12 -5.633 -2.796 3.185 1.00 52.33 C HETATM 150 O MMO A 12 -6.529 -3.497 3.657 1.00 44.12 O HETATM 151 CB MMO A 12 -7.399 -1.135 2.570 1.00 13.24 C HETATM 152 CG MMO A 12 -7.644 0.326 2.230 1.00 45.44 C HETATM 153 CD MMO A 12 -8.743 0.924 3.096 1.00 74.02 C HETATM 154 NE MMO A 12 -10.010 0.215 2.938 1.00 75.22 N HETATM 155 CZ MMO A 12 -11.114 0.523 3.609 1.00 44.31 C HETATM 156 NH2 MMO A 12 -11.106 1.523 4.479 1.00 60.11 N HETATM 157 NH1 MMO A 12 -12.228 -0.169 3.409 1.00 5.54 N HETATM 158 CN MMO A 12 -6.263 -3.215 0.392 1.00 3.23 C HETATM 0 HH22 MMO A 12 -11.955 1.758 4.993 1.00 60.11 H new HETATM 0 HH21 MMO A 12 -10.251 2.057 4.634 1.00 60.11 H new HETATM 0 HH11 MMO A 12 -12.970 0.201 4.003 1.00 5.54 H new HETATM 0 HCG2 MMO A 12 -6.723 0.892 2.368 1.00 45.44 H new HETATM 0 HCG1 MMO A 12 -7.919 0.415 1.179 1.00 45.44 H new HETATM 0 HCD2 MMO A 12 -8.438 0.893 4.142 1.00 74.02 H new HETATM 0 HCD1 MMO A 12 -8.880 1.973 2.835 1.00 74.02 H new HETATM 0 HCB2 MMO A 12 -8.083 -1.754 1.989 1.00 13.24 H new HETATM 0 HCB1 MMO A 12 -7.636 -1.299 3.621 1.00 13.24 H new HETATM 0 HE MMO A 12 -10.049 -0.560 2.276 1.00 75.22 H new HETATM 0 HC3 MMO A 12 -5.751 -4.019 0.920 1.00 3.23 H new HETATM 0 HC2 MMO A 12 -7.337 -3.299 0.557 1.00 3.23 H new HETATM 0 HC1 MMO A 12 -6.053 -3.290 -0.675 1.00 3.23 H new HETATM 0 HA MMO A 12 -5.280 -0.783 2.554 1.00 71.30 H new HETATM 174 N E9M A 13 -4.343 -3.027 3.398 1.00 4.24 N HETATM 175 CA E9M A 13 -3.308 -2.177 2.824 1.00 55.43 C HETATM 176 CG E9M A 13 -3.972 -0.651 4.731 1.00 23.21 C HETATM 177 CD1 E9M A 13 -4.489 -1.309 5.811 1.00 44.33 C HETATM 178 CD2 E9M A 13 -4.701 0.575 4.619 1.00 43.52 C HETATM 179 CE2 E9M A 13 -5.644 0.597 5.665 1.00 71.12 C HETATM 180 C E9M A 13 -2.110 -3.004 2.375 1.00 73.24 C HETATM 181 O E9M A 13 -1.129 -3.140 3.106 1.00 31.53 O HETATM 182 CB E9M A 13 -2.864 -1.122 3.838 1.00 24.42 C HETATM 183 CE3 E9M A 13 -4.648 1.659 3.739 1.00 62.54 C HETATM 184 NE1 E9M A 13 -5.495 -0.563 6.377 1.00 12.15 N HETATM 185 CZ3 E9M A 13 -5.523 2.712 3.924 1.00 73.51 C HETATM 186 CZ2 E9M A 13 -6.525 1.659 5.851 1.00 34.41 C HETATM 187 CH2 E9M A 13 -6.451 2.706 4.974 1.00 50.05 C HETATM 188 CN2 E9M A 13 -3.950 -4.169 4.237 1.00 25.51 C ATOM 201 N ARG A 14 -2.194 -3.555 1.169 1.00 35.14 N ATOM 202 CA ARG A 14 -1.118 -4.371 0.623 1.00 61.42 C ATOM 203 C ARG A 14 -0.076 -3.501 -0.072 1.00 73.51 C ATOM 204 O ARG A 14 -0.229 -3.147 -1.241 1.00 52.45 O ATOM 205 CB ARG A 14 -1.675 -5.402 -0.361 1.00 3.54 C ATOM 206 CG ARG A 14 -2.183 -6.669 0.309 1.00 22.10 C ATOM 207 CD ARG A 14 -1.038 -7.592 0.696 1.00 64.01 C ATOM 208 NE ARG A 14 -0.571 -8.390 -0.434 1.00 54.44 N ATOM 209 CZ ARG A 14 0.558 -9.088 -0.425 1.00 0.10 C ATOM 210 NH1 ARG A 14 1.333 -9.086 0.651 1.00 54.02 N ATOM 211 NH2 ARG A 14 0.915 -9.790 -1.493 1.00 63.24 N ATOM 0 H ARG A 14 -2.998 -3.450 0.550 1.00 35.14 H new ATOM 0 HA ARG A 14 -0.638 -4.893 1.451 1.00 61.42 H new ATOM 0 HB2 ARG A 14 -2.489 -4.949 -0.927 1.00 3.54 H new ATOM 0 HB3 ARG A 14 -0.897 -5.666 -1.077 1.00 3.54 H new ATOM 0 HG2 ARG A 14 -2.757 -6.407 1.198 1.00 22.10 H new ATOM 0 HG3 ARG A 14 -2.861 -7.192 -0.365 1.00 22.10 H new ATOM 0 HD2 ARG A 14 -0.211 -6.999 1.087 1.00 64.01 H new ATOM 0 HD3 ARG A 14 -1.362 -8.255 1.498 1.00 64.01 H new ATOM 0 HE ARG A 14 -1.144 -8.412 -1.277 1.00 54.44 H new ATOM 0 HH11 ARG A 14 1.062 -8.547 1.474 1.00 54.02 H new ATOM 0 HH12 ARG A 14 2.200 -9.623 0.656 1.00 54.02 H new ATOM 0 HH21 ARG A 14 0.322 -9.794 -2.323 1.00 63.24 H new ATOM 0 HH22 ARG A 14 1.783 -10.326 -1.484 1.00 63.24 H new TER 222 ARG A 14