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+ 178:sc= 0.888 (180deg=0.884) USER MOD Single : A 2 THR OG1 : rot -45:sc= 0.651 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 10 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.1) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.296 -2.078 0.691 1.00 0.32 N ATOM 2 CA CYS A 1 2.554 -1.493 0.246 1.00 60.14 C ATOM 3 C CYS A 1 3.495 -2.569 -0.290 1.00 3.30 C ATOM 4 O CYS A 1 3.663 -3.623 0.323 1.00 32.04 O ATOM 5 CB CYS A 1 3.224 -0.739 1.396 1.00 52.12 C ATOM 6 SG CYS A 1 2.399 0.822 1.844 1.00 40.31 S ATOM 0 H3 CYS A 1 0.686 -1.332 1.082 1.00 0.32 H new ATOM 0 HA CYS A 1 2.336 -0.793 -0.560 1.00 60.14 H new ATOM 0 HB2 CYS A 1 3.253 -1.386 2.272 1.00 52.12 H new ATOM 0 HB3 CYS A 1 4.257 -0.526 1.123 1.00 52.12 H new ATOM 10 N THR A 2 4.108 -2.293 -1.436 1.00 35.04 N ATOM 11 CA THR A 2 5.030 -3.236 -2.055 1.00 61.14 C ATOM 12 C THR A 2 6.059 -2.513 -2.918 1.00 53.23 C ATOM 13 O THR A 2 6.539 -3.055 -3.913 1.00 50.13 O ATOM 14 CB THR A 2 4.284 -4.266 -2.922 1.00 31.25 C ATOM 15 OG1 THR A 2 5.181 -5.305 -3.334 1.00 43.42 O ATOM 16 CG2 THR A 2 3.672 -3.603 -4.147 1.00 22.22 C ATOM 0 H THR A 2 3.983 -1.424 -1.954 1.00 35.04 H new ATOM 0 HA THR A 2 5.540 -3.756 -1.244 1.00 61.14 H new ATOM 0 HB THR A 2 3.482 -4.696 -2.322 1.00 31.25 H new ATOM 0 HG1 THR A 2 6.025 -4.908 -3.636 1.00 43.42 H new ATOM 0 HG21 THR A 2 3.150 -4.352 -4.743 1.00 22.22 H new ATOM 0 HG22 THR A 2 2.966 -2.835 -3.831 1.00 22.22 H new ATOM 0 HG23 THR A 2 4.460 -3.147 -4.746 1.00 22.22 H new ATOM 24 N ALA A 3 6.392 -1.287 -2.531 1.00 54.32 N ATOM 25 CA ALA A 3 7.366 -0.491 -3.267 1.00 51.15 C ATOM 26 C ALA A 3 8.327 0.218 -2.319 1.00 30.22 C ATOM 27 O ALA A 3 8.032 0.390 -1.136 1.00 25.23 O ATOM 28 CB ALA A 3 6.656 0.521 -4.156 1.00 22.11 C ATOM 0 H ALA A 3 6.001 -0.823 -1.711 1.00 54.32 H new ATOM 0 HA ALA A 3 7.949 -1.165 -3.894 1.00 51.15 H new ATOM 0 HB1 ALA A 3 7.395 1.109 -4.700 1.00 22.11 H new ATOM 0 HB2 ALA A 3 6.016 -0.004 -4.865 1.00 22.11 H new ATOM 0 HB3 ALA A 3 6.048 1.183 -3.540 1.00 22.11 H new ATOM 34 N SER A 4 9.477 0.625 -2.846 1.00 3.51 N ATOM 35 CA SER A 4 10.484 1.311 -2.044 1.00 14.31 C ATOM 36 C SER A 4 9.897 2.553 -1.380 1.00 75.21 C ATOM 37 O SER A 4 8.711 2.850 -1.532 1.00 22.51 O ATOM 38 CB SER A 4 11.680 1.701 -2.913 1.00 72.22 C ATOM 39 OG SER A 4 12.767 2.142 -2.119 1.00 63.31 O ATOM 0 H SER A 4 9.735 0.492 -3.824 1.00 3.51 H new ATOM 0 HA SER A 4 10.818 0.627 -1.264 1.00 14.31 H new ATOM 0 HB2 SER A 4 11.989 0.847 -3.516 1.00 72.22 H new ATOM 0 HB3 SER A 4 11.388 2.491 -3.605 1.00 72.22 H new ATOM 0 HG SER A 4 13.519 2.384 -2.699 1.00 63.31 H new ATOM 44 N ILE A 5 10.735 3.274 -0.643 1.00 12.32 N ATOM 45 CA ILE A 5 10.299 4.484 0.044 1.00 70.12 C ATOM 46 C ILE A 5 10.387 5.698 -0.874 1.00 43.24 C ATOM 47 O ILE A 5 11.399 5.938 -1.534 1.00 24.32 O ATOM 48 CB ILE A 5 11.140 4.748 1.307 1.00 33.22 C ATOM 49 CG1 ILE A 5 11.380 3.442 2.067 1.00 70.24 C ATOM 50 CG2 ILE A 5 10.449 5.767 2.200 1.00 52.12 C ATOM 51 CD1 ILE A 5 10.107 2.728 2.460 1.00 41.40 C ATOM 0 H ILE A 5 11.719 3.042 -0.506 1.00 12.32 H new ATOM 0 HA ILE A 5 9.261 4.325 0.335 1.00 70.12 H new ATOM 0 HB ILE A 5 12.105 5.154 1.005 1.00 33.22 H new ATOM 0 HG12 ILE A 5 11.984 2.777 1.449 1.00 70.24 H new ATOM 0 HG13 ILE A 5 11.959 3.655 2.965 1.00 70.24 H new ATOM 0 HG21 ILE A 5 11.056 5.943 3.088 1.00 52.12 H new ATOM 0 HG22 ILE A 5 10.324 6.703 1.655 1.00 52.12 H new ATOM 0 HG23 ILE A 5 9.472 5.387 2.497 1.00 52.12 H new ATOM 0 HD11 ILE A 5 10.354 1.811 2.995 1.00 41.40 H new ATOM 0 HD12 ILE A 5 9.511 3.375 3.104 1.00 41.40 H new ATOM 0 HD13 ILE A 5 9.536 2.483 1.564 1.00 41.40 H new ATOM 62 N PRO A 6 9.304 6.487 -0.917 1.00 51.31 N ATOM 63 CA PRO A 6 8.093 6.213 -0.138 1.00 62.42 C ATOM 64 C PRO A 6 7.342 4.987 -0.645 1.00 63.42 C ATOM 65 O PRO A 6 7.198 4.770 -1.849 1.00 44.12 O ATOM 66 CB PRO A 6 7.251 7.476 -0.336 1.00 10.43 C ATOM 67 CG PRO A 6 7.713 8.040 -1.634 1.00 64.23 C ATOM 68 CD PRO A 6 9.176 7.708 -1.733 1.00 32.53 C ATOM 0 HA PRO A 6 8.320 5.995 0.905 1.00 62.42 H new ATOM 0 HB2 PRO A 6 6.187 7.242 -0.363 1.00 10.43 H new ATOM 0 HB3 PRO A 6 7.402 8.184 0.479 1.00 10.43 H new ATOM 0 HG2 PRO A 6 7.158 7.608 -2.467 1.00 64.23 H new ATOM 0 HG3 PRO A 6 7.554 9.118 -1.670 1.00 64.23 H new ATOM 0 HD2 PRO A 6 9.480 7.535 -2.765 1.00 32.53 H new ATOM 0 HD3 PRO A 6 9.799 8.516 -1.348 1.00 32.53 H new ATOM 73 N PRO A 7 6.851 4.164 0.293 1.00 11.12 N ATOM 74 CA PRO A 7 6.105 2.946 -0.035 1.00 34.32 C ATOM 75 C PRO A 7 4.733 3.248 -0.629 1.00 74.13 C ATOM 76 O PRO A 7 3.993 4.086 -0.113 1.00 64.25 O ATOM 77 CB PRO A 7 5.959 2.243 1.317 1.00 73.32 C ATOM 78 CG PRO A 7 6.043 3.337 2.323 1.00 55.34 C ATOM 79 CD PRO A 7 6.984 4.359 1.746 1.00 4.13 C ATOM 0 HA PRO A 7 6.616 2.347 -0.789 1.00 34.32 H new ATOM 0 HB2 PRO A 7 5.009 1.713 1.387 1.00 73.32 H new ATOM 0 HB3 PRO A 7 6.748 1.506 1.467 1.00 73.32 H new ATOM 0 HG2 PRO A 7 5.061 3.772 2.509 1.00 55.34 H new ATOM 0 HG3 PRO A 7 6.412 2.962 3.278 1.00 55.34 H new ATOM 0 HD2 PRO A 7 6.709 5.371 2.042 1.00 4.13 H new ATOM 0 HD3 PRO A 7 8.008 4.196 2.081 1.00 4.13 H new ATOM 84 N ILE A 8 4.400 2.560 -1.717 1.00 33.00 N ATOM 85 CA ILE A 8 3.116 2.754 -2.379 1.00 43.44 C ATOM 86 C ILE A 8 2.175 1.585 -2.108 1.00 50.33 C ATOM 87 O ILE A 8 2.488 0.437 -2.421 1.00 22.44 O ATOM 88 CB ILE A 8 3.287 2.919 -3.901 1.00 10.12 C ATOM 89 CG1 ILE A 8 4.171 4.130 -4.208 1.00 11.12 C ATOM 90 CG2 ILE A 8 1.929 3.063 -4.574 1.00 63.34 C ATOM 91 CD1 ILE A 8 5.634 3.783 -4.372 1.00 51.42 C ATOM 0 H ILE A 8 5.001 1.864 -2.158 1.00 33.00 H new ATOM 0 HA ILE A 8 2.684 3.667 -1.969 1.00 43.44 H new ATOM 0 HB ILE A 8 3.774 2.028 -4.296 1.00 10.12 H new ATOM 0 HG12 ILE A 8 3.815 4.608 -5.121 1.00 11.12 H new ATOM 0 HG13 ILE A 8 4.067 4.859 -3.405 1.00 11.12 H new ATOM 0 HG21 ILE A 8 2.066 3.179 -5.649 1.00 63.34 H new ATOM 0 HG22 ILE A 8 1.330 2.174 -4.378 1.00 63.34 H new ATOM 0 HG23 ILE A 8 1.417 3.940 -4.177 1.00 63.34 H new ATOM 0 HD11 ILE A 8 6.201 4.689 -4.588 1.00 51.42 H new ATOM 0 HD12 ILE A 8 6.006 3.332 -3.452 1.00 51.42 H new ATOM 0 HD13 ILE A 8 5.751 3.077 -5.195 1.00 51.42 H new ATOM 102 N CYS A 9 1.018 1.887 -1.527 1.00 33.50 N ATOM 103 CA CYS A 9 0.029 0.861 -1.214 1.00 63.05 C ATOM 104 C CYS A 9 -1.025 0.771 -2.314 1.00 74.30 C ATOM 105 O CYS A 9 -1.593 1.782 -2.729 1.00 64.31 O ATOM 106 CB CYS A 9 -0.641 1.162 0.127 1.00 11.21 C ATOM 107 SG CYS A 9 0.442 0.917 1.571 1.00 21.10 S ATOM 0 H CYS A 9 0.742 2.833 -1.264 1.00 33.50 H new ATOM 0 HA CYS A 9 0.543 -0.098 -1.148 1.00 63.05 H new ATOM 0 HB2 CYS A 9 -0.993 2.193 0.121 1.00 11.21 H new ATOM 0 HB3 CYS A 9 -1.520 0.526 0.233 1.00 11.21 H new ATOM 111 N HIS A 10 -1.283 -0.447 -2.780 1.00 54.33 N ATOM 112 CA HIS A 10 -2.271 -0.671 -3.830 1.00 65.24 C ATOM 113 C HIS A 10 -3.532 -1.313 -3.261 1.00 51.44 C ATOM 114 O HIS A 10 -4.188 -2.113 -3.929 1.00 3.43 O ATOM 115 CB HIS A 10 -1.684 -1.557 -4.930 1.00 25.23 C ATOM 116 CG HIS A 10 -1.255 -2.907 -4.446 1.00 3.12 C ATOM 117 ND1 HIS A 10 0.065 -3.248 -4.240 1.00 31.32 N ATOM 118 CD2 HIS A 10 -1.979 -4.005 -4.125 1.00 54.41 C ATOM 119 CE1 HIS A 10 0.133 -4.498 -3.814 1.00 51.22 C ATOM 120 NE2 HIS A 10 -1.094 -4.979 -3.736 1.00 2.44 N ATOM 0 H HIS A 10 -0.822 -1.294 -2.447 1.00 54.33 H new ATOM 0 HA HIS A 10 -2.538 0.296 -4.257 1.00 65.24 H new ATOM 0 HB2 HIS A 10 -2.426 -1.682 -5.719 1.00 25.23 H new ATOM 0 HB3 HIS A 10 -0.827 -1.050 -5.375 1.00 25.23 H new ATOM 0 HD2 HIS A 10 -3.054 -4.097 -4.167 1.00 54.41 H new ATOM 0 HE1 HIS A 10 1.038 -5.034 -3.571 1.00 51.22 H new ATOM 0 HE2 HIS A 10 -1.344 -5.921 -3.436 1.00 2.44 H new HETATM 127 N DPN A 11 -3.866 -0.957 -2.026 1.00 22.10 N HETATM 128 CA DPN A 11 -5.050 -1.498 -1.368 1.00 44.43 C HETATM 129 C DPN A 11 -5.131 -1.024 0.081 1.00 42.05 C HETATM 130 O DPN A 11 -4.677 0.071 0.413 1.00 61.21 O HETATM 131 CB DPN A 11 -6.314 -1.083 -2.124 1.00 33.13 C HETATM 132 CG DPN A 11 -6.719 0.343 -1.879 1.00 43.12 C HETATM 133 CD1 DPN A 11 -5.863 1.385 -2.203 1.00 12.15 C HETATM 134 CD2 DPN A 11 -7.953 0.641 -1.325 1.00 53.15 C HETATM 135 CE1 DPN A 11 -6.234 2.697 -1.979 1.00 60.12 C HETATM 136 CE2 DPN A 11 -8.329 1.952 -1.098 1.00 41.33 C HETATM 137 CZ DPN A 11 -7.468 2.981 -1.424 1.00 74.24 C HETATM 0 HZ DPN A 11 -7.761 4.015 -1.244 1.00 74.24 H new HETATM 0 HE2 DPN A 11 -9.303 2.173 -0.662 1.00 41.33 H new HETATM 0 HE1 DPN A 11 -5.554 3.508 -2.240 1.00 60.12 H new HETATM 0 HD2 DPN A 11 -8.636 -0.168 -1.065 1.00 53.15 H new HETATM 0 HD1 DPN A 11 -4.888 1.167 -2.639 1.00 12.15 H new HETATM 0 HB3 DPN A 11 -6.153 -1.228 -3.192 1.00 33.13 H new HETATM 0 HB2 DPN A 11 -7.134 -1.740 -1.833 1.00 33.13 H new HETATM 0 HA DPN A 11 -4.973 -2.585 -1.372 1.00 44.43 H new HETATM 0 H DPN A 11 -3.229 -0.350 -1.511 1.00 22.10 H new HETATM 147 N MMO A 12 -5.713 -1.856 0.937 1.00 14.43 N HETATM 148 CA MMO A 12 -5.854 -1.524 2.349 1.00 23.22 C HETATM 149 C MMO A 12 -5.445 -2.702 3.229 1.00 23.52 C HETATM 150 O MMO A 12 -6.292 -3.450 3.716 1.00 3.15 O HETATM 151 CB MMO A 12 -7.296 -1.120 2.659 1.00 3.14 C HETATM 152 CG MMO A 12 -7.611 0.327 2.315 1.00 0.21 C HETATM 153 CD MMO A 12 -8.946 0.760 2.898 1.00 22.15 C HETATM 154 NE MMO A 12 -9.006 0.551 4.343 1.00 42.30 N HETATM 155 CZ MMO A 12 -10.074 0.829 5.082 1.00 20.23 C HETATM 156 NH2 MMO A 12 -11.167 1.321 4.515 1.00 55.30 N HETATM 157 NH1 MMO A 12 -10.052 0.611 6.391 1.00 53.02 N HETATM 158 CN MMO A 12 -6.227 -3.144 0.449 1.00 72.01 C HETATM 0 HH22 MMO A 12 -11.986 1.534 5.085 1.00 55.30 H new HETATM 0 HH21 MMO A 12 -11.189 1.487 3.509 1.00 55.30 H new HETATM 0 HH11 MMO A 12 -10.949 0.879 6.796 1.00 53.02 H new HETATM 0 HCG2 MMO A 12 -6.820 0.973 2.696 1.00 0.21 H new HETATM 0 HCG1 MMO A 12 -7.629 0.449 1.232 1.00 0.21 H new HETATM 0 HCD2 MMO A 12 -9.113 1.814 2.677 1.00 22.15 H new HETATM 0 HCD1 MMO A 12 -9.750 0.202 2.417 1.00 22.15 H new HETATM 0 HCB2 MMO A 12 -7.973 -1.771 2.107 1.00 3.14 H new HETATM 0 HCB1 MMO A 12 -7.490 -1.283 3.719 1.00 3.14 H new HETATM 0 HE MMO A 12 -8.183 0.171 4.810 1.00 42.30 H new HETATM 0 HC3 MMO A 12 -5.723 -3.958 0.971 1.00 72.01 H new HETATM 0 HC2 MMO A 12 -7.299 -3.202 0.636 1.00 72.01 H new HETATM 0 HC1 MMO A 12 -6.040 -3.228 -0.621 1.00 72.01 H new HETATM 0 HA MMO A 12 -5.194 -0.684 2.565 1.00 23.22 H new HETATM 174 N E9M A 13 -4.140 -2.862 3.425 1.00 2.52 N HETATM 175 CA E9M A 13 -3.162 -1.958 2.831 1.00 4.21 C HETATM 176 CG E9M A 13 -3.896 -0.429 4.710 1.00 53.34 C HETATM 177 CD1 E9M A 13 -4.414 -1.094 5.785 1.00 61.10 C HETATM 178 CD2 E9M A 13 -4.652 0.780 4.583 1.00 11.23 C HETATM 179 CE2 E9M A 13 -5.612 0.782 5.614 1.00 32.23 C HETATM 180 C E9M A 13 -1.925 -2.720 2.370 1.00 52.54 C HETATM 181 O E9M A 13 -1.121 -3.169 3.187 1.00 51.00 O HETATM 182 CB E9M A 13 -2.764 -0.875 3.836 1.00 44.25 C HETATM 183 CE3 E9M A 13 -4.612 1.862 3.699 1.00 30.10 C HETATM 184 NE1 E9M A 13 -5.446 -0.371 6.332 1.00 32.34 N HETATM 185 CZ3 E9M A 13 -5.515 2.893 3.867 1.00 60.03 C HETATM 186 CZ2 E9M A 13 -6.521 1.824 5.783 1.00 32.32 C HETATM 187 CH2 E9M A 13 -6.458 2.869 4.902 1.00 42.31 C HETATM 188 CN2 E9M A 13 -3.673 -3.976 4.262 1.00 34.22 C ATOM 201 N ARG A 14 -1.780 -2.863 1.056 1.00 22.14 N ATOM 202 CA ARG A 14 -0.640 -3.573 0.487 1.00 3.22 C ATOM 203 C ARG A 14 0.363 -2.594 -0.115 1.00 33.43 C ATOM 204 O ARG A 14 0.377 -2.371 -1.326 1.00 4.14 O ATOM 205 CB ARG A 14 -1.111 -4.562 -0.581 1.00 54.13 C ATOM 206 CG ARG A 14 -1.657 -5.861 -0.012 1.00 61.42 C ATOM 207 CD ARG A 14 -3.134 -5.746 0.326 1.00 44.02 C ATOM 208 NE ARG A 14 -3.594 -6.854 1.157 1.00 22.11 N ATOM 209 CZ ARG A 14 -3.828 -8.075 0.689 1.00 2.04 C ATOM 210 NH1 ARG A 14 -3.646 -8.342 -0.596 1.00 11.43 N ATOM 211 NH2 ARG A 14 -4.245 -9.032 1.509 1.00 60.52 N ATOM 0 H ARG A 14 -2.437 -2.497 0.367 1.00 22.14 H new ATOM 0 HA ARG A 14 -0.147 -4.123 1.289 1.00 3.22 H new ATOM 0 HB2 ARG A 14 -1.883 -4.088 -1.187 1.00 54.13 H new ATOM 0 HB3 ARG A 14 -0.278 -4.789 -1.246 1.00 54.13 H new ATOM 0 HG2 ARG A 14 -1.510 -6.665 -0.733 1.00 61.42 H new ATOM 0 HG3 ARG A 14 -1.098 -6.130 0.884 1.00 61.42 H new ATOM 0 HD2 ARG A 14 -3.315 -4.805 0.845 1.00 44.02 H new ATOM 0 HD3 ARG A 14 -3.715 -5.719 -0.596 1.00 44.02 H new ATOM 0 HE ARG A 14 -3.744 -6.682 2.151 1.00 22.11 H new ATOM 0 HH11 ARG A 14 -3.325 -7.609 -1.229 1.00 11.43 H new ATOM 0 HH12 ARG A 14 -3.826 -9.281 -0.952 1.00 11.43 H new ATOM 0 HH21 ARG A 14 -4.386 -8.830 2.499 1.00 60.52 H new ATOM 0 HH22 ARG A 14 -4.425 -9.969 1.149 1.00 60.52 H new TER 222 ARG A 14