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+ 155:sc= 0.0165 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.232 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -1.73 K(o=-1.7,f=-2.7) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.107 -3.135 0.561 1.00 74.13 N ATOM 2 CA CYS A 1 1.977 -1.978 0.388 1.00 2.41 C ATOM 3 C CYS A 1 3.410 -2.412 0.091 1.00 3.52 C ATOM 4 O CYS A 1 3.775 -3.570 0.297 1.00 40.43 O ATOM 5 CB CYS A 1 1.947 -1.100 1.641 1.00 25.32 C ATOM 6 SG CYS A 1 0.355 -0.259 1.923 1.00 13.51 S ATOM 0 H3 CYS A 1 0.293 -2.872 1.153 1.00 74.13 H new ATOM 0 HA CYS A 1 1.609 -1.402 -0.461 1.00 2.41 H new ATOM 0 HB2 CYS A 1 2.179 -1.717 2.509 1.00 25.32 H new ATOM 0 HB3 CYS A 1 2.734 -0.349 1.564 1.00 25.32 H new ATOM 10 N THR A 2 4.218 -1.473 -0.392 1.00 13.23 N ATOM 11 CA THR A 2 5.610 -1.757 -0.718 1.00 13.11 C ATOM 12 C THR A 2 6.458 -1.867 0.543 1.00 43.23 C ATOM 13 O THR A 2 5.935 -1.864 1.657 1.00 2.21 O ATOM 14 CB THR A 2 6.205 -0.672 -1.632 1.00 40.12 C ATOM 15 OG1 THR A 2 7.414 -1.148 -2.237 1.00 31.23 O ATOM 16 CG2 THR A 2 6.493 0.599 -0.847 1.00 51.44 C ATOM 0 H THR A 2 3.932 -0.509 -0.566 1.00 13.23 H new ATOM 0 HA THR A 2 5.623 -2.711 -1.245 1.00 13.11 H new ATOM 0 HB THR A 2 5.475 -0.444 -2.409 1.00 40.12 H new ATOM 0 HG1 THR A 2 7.785 -0.452 -2.818 1.00 31.23 H new ATOM 0 HG21 THR A 2 6.913 1.352 -1.514 1.00 51.44 H new ATOM 0 HG22 THR A 2 5.567 0.976 -0.412 1.00 51.44 H new ATOM 0 HG23 THR A 2 7.205 0.382 -0.051 1.00 51.44 H new ATOM 24 N ALA A 3 7.771 -1.960 0.361 1.00 72.43 N ATOM 25 CA ALA A 3 8.692 -2.066 1.486 1.00 3.12 C ATOM 26 C ALA A 3 9.811 -1.037 1.376 1.00 65.11 C ATOM 27 O ALA A 3 10.636 -0.904 2.282 1.00 52.11 O ATOM 28 CB ALA A 3 9.270 -3.471 1.563 1.00 64.14 C ATOM 0 H ALA A 3 8.221 -1.964 -0.554 1.00 72.43 H new ATOM 0 HA ALA A 3 8.136 -1.863 2.401 1.00 3.12 H new ATOM 0 HB1 ALA A 3 9.956 -3.536 2.407 1.00 64.14 H new ATOM 0 HB2 ALA A 3 8.462 -4.190 1.696 1.00 64.14 H new ATOM 0 HB3 ALA A 3 9.807 -3.695 0.641 1.00 64.14 H new ATOM 34 N SER A 4 9.837 -0.310 0.264 1.00 13.43 N ATOM 35 CA SER A 4 10.858 0.704 0.035 1.00 44.25 C ATOM 36 C SER A 4 10.234 2.094 -0.049 1.00 3.25 C ATOM 37 O SER A 4 9.015 2.234 -0.149 1.00 51.21 O ATOM 38 CB SER A 4 11.629 0.402 -1.250 1.00 74.42 C ATOM 39 OG SER A 4 10.893 0.801 -2.394 1.00 10.12 O ATOM 0 H SER A 4 9.161 -0.405 -0.494 1.00 13.43 H new ATOM 0 HA SER A 4 11.549 0.684 0.878 1.00 44.25 H new ATOM 0 HB2 SER A 4 12.588 0.920 -1.232 1.00 74.42 H new ATOM 0 HB3 SER A 4 11.844 -0.665 -1.306 1.00 74.42 H new ATOM 0 HG SER A 4 11.409 0.598 -3.202 1.00 10.12 H new ATOM 44 N ILE A 5 11.079 3.119 -0.006 1.00 52.51 N ATOM 45 CA ILE A 5 10.611 4.497 -0.078 1.00 65.15 C ATOM 46 C ILE A 5 10.736 5.048 -1.494 1.00 32.42 C ATOM 47 O ILE A 5 11.668 4.726 -2.232 1.00 31.40 O ATOM 48 CB ILE A 5 11.395 5.408 0.886 1.00 52.53 C ATOM 49 CG1 ILE A 5 10.541 5.748 2.109 1.00 52.53 C ATOM 50 CG2 ILE A 5 11.837 6.679 0.172 1.00 73.20 C ATOM 51 CD1 ILE A 5 10.083 4.532 2.882 1.00 0.22 C ATOM 0 H ILE A 5 12.091 3.021 0.078 1.00 52.51 H new ATOM 0 HA ILE A 5 9.561 4.489 0.214 1.00 65.15 H new ATOM 0 HB ILE A 5 12.284 4.875 1.224 1.00 52.53 H new ATOM 0 HG12 ILE A 5 11.113 6.396 2.773 1.00 52.53 H new ATOM 0 HG13 ILE A 5 9.667 6.314 1.786 1.00 52.53 H new ATOM 0 HG21 ILE A 5 12.390 7.313 0.866 1.00 73.20 H new ATOM 0 HG22 ILE A 5 12.477 6.419 -0.671 1.00 73.20 H new ATOM 0 HG23 ILE A 5 10.961 7.216 -0.191 1.00 73.20 H new ATOM 0 HD11 ILE A 5 9.483 4.848 3.735 1.00 0.22 H new ATOM 0 HD12 ILE A 5 9.484 3.893 2.233 1.00 0.22 H new ATOM 0 HD13 ILE A 5 10.952 3.977 3.235 1.00 0.22 H new ATOM 62 N PRO A 6 9.776 5.900 -1.885 1.00 75.33 N ATOM 63 CA PRO A 6 8.663 6.290 -1.016 1.00 34.11 C ATOM 64 C PRO A 6 7.685 5.144 -0.778 1.00 25.03 C ATOM 65 O PRO A 6 7.745 4.100 -1.426 1.00 31.41 O ATOM 66 CB PRO A 6 7.983 7.418 -1.796 1.00 4.24 C ATOM 67 CG PRO A 6 8.331 7.158 -3.220 1.00 61.22 C ATOM 68 CD PRO A 6 9.705 6.547 -3.207 1.00 4.35 C ATOM 0 HA PRO A 6 9.004 6.584 -0.024 1.00 34.11 H new ATOM 0 HB2 PRO A 6 6.904 7.409 -1.644 1.00 4.24 H new ATOM 0 HB3 PRO A 6 8.342 8.395 -1.473 1.00 4.24 H new ATOM 0 HG2 PRO A 6 7.609 6.484 -3.681 1.00 61.22 H new ATOM 0 HG3 PRO A 6 8.320 8.081 -3.799 1.00 61.22 H new ATOM 0 HD2 PRO A 6 9.832 5.826 -4.015 1.00 4.35 H new ATOM 0 HD3 PRO A 6 10.482 7.302 -3.328 1.00 4.35 H new ATOM 73 N PRO A 7 6.761 5.342 0.175 1.00 31.11 N ATOM 74 CA PRO A 7 5.752 4.337 0.520 1.00 0.03 C ATOM 75 C PRO A 7 4.716 4.151 -0.584 1.00 52.11 C ATOM 76 O PRO A 7 4.327 5.112 -1.250 1.00 3.14 O ATOM 77 CB PRO A 7 5.096 4.911 1.778 1.00 14.12 C ATOM 78 CG PRO A 7 5.307 6.382 1.679 1.00 75.13 C ATOM 79 CD PRO A 7 6.631 6.563 0.987 1.00 40.43 C ATOM 0 HA PRO A 7 6.192 3.350 0.664 1.00 0.03 H new ATOM 0 HB2 PRO A 7 4.035 4.665 1.818 1.00 14.12 H new ATOM 0 HB3 PRO A 7 5.551 4.506 2.682 1.00 14.12 H new ATOM 0 HG2 PRO A 7 4.503 6.855 1.114 1.00 75.13 H new ATOM 0 HG3 PRO A 7 5.316 6.843 2.667 1.00 75.13 H new ATOM 0 HD2 PRO A 7 6.642 7.460 0.368 1.00 40.43 H new ATOM 0 HD3 PRO A 7 7.448 6.659 1.702 1.00 40.43 H new ATOM 84 N ILE A 8 4.274 2.914 -0.773 1.00 23.53 N ATOM 85 CA ILE A 8 3.282 2.604 -1.796 1.00 65.41 C ATOM 86 C ILE A 8 2.217 1.655 -1.259 1.00 3.32 C ATOM 87 O ILE A 8 2.524 0.691 -0.558 1.00 53.42 O ATOM 88 CB ILE A 8 3.935 1.973 -3.040 1.00 74.02 C ATOM 89 CG1 ILE A 8 4.384 3.063 -4.016 1.00 25.02 C ATOM 90 CG2 ILE A 8 2.967 1.015 -3.718 1.00 10.15 C ATOM 91 CD1 ILE A 8 5.650 2.716 -4.768 1.00 23.22 C ATOM 0 H ILE A 8 4.587 2.108 -0.231 1.00 23.53 H new ATOM 0 HA ILE A 8 2.815 3.547 -2.079 1.00 65.41 H new ATOM 0 HB ILE A 8 4.813 1.409 -2.724 1.00 74.02 H new ATOM 0 HG12 ILE A 8 3.584 3.249 -4.733 1.00 25.02 H new ATOM 0 HG13 ILE A 8 4.541 3.991 -3.465 1.00 25.02 H new ATOM 0 HG21 ILE A 8 3.443 0.577 -4.595 1.00 10.15 H new ATOM 0 HG22 ILE A 8 2.691 0.223 -3.022 1.00 10.15 H new ATOM 0 HG23 ILE A 8 2.072 1.557 -4.023 1.00 10.15 H new ATOM 0 HD11 ILE A 8 5.909 3.533 -5.441 1.00 23.22 H new ATOM 0 HD12 ILE A 8 6.463 2.559 -4.059 1.00 23.22 H new ATOM 0 HD13 ILE A 8 5.492 1.806 -5.346 1.00 23.22 H new ATOM 102 N CYS A 9 0.961 1.936 -1.593 1.00 35.31 N ATOM 103 CA CYS A 9 -0.153 1.108 -1.146 1.00 31.44 C ATOM 104 C CYS A 9 -1.198 0.960 -2.248 1.00 54.04 C ATOM 105 O CYS A 9 -1.904 1.912 -2.580 1.00 53.53 O ATOM 106 CB CYS A 9 -0.796 1.712 0.104 1.00 44.22 C ATOM 107 SG CYS A 9 0.326 1.827 1.535 1.00 4.31 S ATOM 0 H CYS A 9 0.690 2.731 -2.172 1.00 35.31 H new ATOM 0 HA CYS A 9 0.237 0.119 -0.904 1.00 31.44 H new ATOM 0 HB2 CYS A 9 -1.165 2.709 -0.136 1.00 44.22 H new ATOM 0 HB3 CYS A 9 -1.661 1.110 0.382 1.00 44.22 H new ATOM 111 N HIS A 10 -1.288 -0.240 -2.813 1.00 13.12 N ATOM 112 CA HIS A 10 -2.248 -0.513 -3.878 1.00 63.30 C ATOM 113 C HIS A 10 -3.488 -1.211 -3.326 1.00 50.24 C ATOM 114 O HIS A 10 -4.150 -1.971 -4.032 1.00 15.42 O ATOM 115 CB HIS A 10 -1.604 -1.375 -4.964 1.00 54.11 C ATOM 116 CG HIS A 10 -1.149 -2.715 -4.473 1.00 22.34 C ATOM 117 ND1 HIS A 10 -2.014 -3.764 -4.239 1.00 42.24 N ATOM 118 CD2 HIS A 10 0.089 -3.176 -4.175 1.00 32.01 C ATOM 119 CE1 HIS A 10 -1.328 -4.811 -3.816 1.00 45.25 C ATOM 120 NE2 HIS A 10 -0.050 -4.480 -3.768 1.00 70.32 N ATOM 0 H HIS A 10 -0.709 -1.038 -2.552 1.00 13.12 H new ATOM 0 HA HIS A 10 -2.552 0.439 -4.313 1.00 63.30 H new ATOM 0 HB2 HIS A 10 -2.319 -1.518 -5.775 1.00 54.11 H new ATOM 0 HB3 HIS A 10 -0.750 -0.841 -5.382 1.00 54.11 H new ATOM 0 HD1 HIS A 10 -3.025 -3.736 -4.372 1.00 42.24 H new ATOM 0 HD2 HIS A 10 1.013 -2.621 -4.245 1.00 32.01 H new ATOM 0 HE1 HIS A 10 -1.742 -5.774 -3.554 1.00 45.25 H new HETATM 127 N DPN A 11 -3.796 -0.948 -2.060 1.00 24.53 N HETATM 128 CA DPN A 11 -4.955 -1.550 -1.414 1.00 43.32 C HETATM 129 C DPN A 11 -5.075 -1.085 0.035 1.00 45.44 C HETATM 130 O DPN A 11 -4.599 -0.007 0.391 1.00 25.31 O HETATM 131 CB DPN A 11 -6.232 -1.199 -2.181 1.00 51.13 C HETATM 132 CG DPN A 11 -6.263 0.218 -2.676 1.00 11.20 C HETATM 133 CD1 DPN A 11 -6.258 0.491 -4.036 1.00 21.35 C HETATM 134 CD2 DPN A 11 -6.298 1.277 -1.785 1.00 44.52 C HETATM 135 CE1 DPN A 11 -6.287 1.794 -4.494 1.00 0.21 C HETATM 136 CE2 DPN A 11 -6.328 2.583 -2.237 1.00 71.52 C HETATM 137 CZ DPN A 11 -6.320 2.842 -3.594 1.00 31.01 C HETATM 0 HZ DPN A 11 -6.340 3.871 -3.954 1.00 31.01 H new HETATM 0 HE2 DPN A 11 -6.358 3.407 -1.524 1.00 71.52 H new HETATM 0 HE1 DPN A 11 -6.284 1.995 -5.565 1.00 0.21 H new HETATM 0 HD2 DPN A 11 -6.302 1.078 -0.713 1.00 44.52 H new HETATM 0 HD1 DPN A 11 -6.231 -0.331 -4.751 1.00 21.35 H new HETATM 0 HB3 DPN A 11 -6.333 -1.874 -3.030 1.00 51.13 H new HETATM 0 HB2 DPN A 11 -7.093 -1.369 -1.534 1.00 51.13 H new HETATM 0 HA DPN A 11 -4.821 -2.632 -1.419 1.00 43.32 H new HETATM 0 H DPN A 11 -3.196 -0.309 -1.538 1.00 24.53 H new HETATM 147 N MMO A 12 -5.712 -1.905 0.863 1.00 23.51 N HETATM 148 CA MMO A 12 -5.893 -1.578 2.272 1.00 63.03 C HETATM 149 C MMO A 12 -5.648 -2.802 3.150 1.00 45.43 C HETATM 150 O MMO A 12 -6.591 -3.444 3.612 1.00 4.44 O HETATM 151 CB MMO A 12 -7.303 -1.037 2.516 1.00 74.35 C HETATM 152 CG MMO A 12 -7.379 0.482 2.526 1.00 45.01 C HETATM 153 CD MMO A 12 -8.802 0.970 2.302 1.00 10.43 C HETATM 154 NE MMO A 12 -9.773 0.199 3.074 1.00 33.44 N HETATM 155 CZ MMO A 12 -11.069 0.151 2.786 1.00 74.30 C HETATM 156 NH2 MMO A 12 -11.546 0.827 1.750 1.00 4.34 N HETATM 157 NH1 MMO A 12 -11.889 -0.574 3.536 1.00 41.31 N HETATM 158 CN MMO A 12 -6.247 -3.172 0.347 1.00 34.41 C HETATM 0 HH22 MMO A 12 -12.541 0.789 1.531 1.00 4.34 H new HETATM 0 HH21 MMO A 12 -10.918 1.385 1.172 1.00 4.34 H new HETATM 0 HH11 MMO A 12 -12.839 -0.497 3.174 1.00 41.31 H new HETATM 0 HCG2 MMO A 12 -7.010 0.860 3.479 1.00 45.01 H new HETATM 0 HCG1 MMO A 12 -6.728 0.885 1.750 1.00 45.01 H new HETATM 0 HCD2 MMO A 12 -8.872 2.022 2.579 1.00 10.43 H new HETATM 0 HCD1 MMO A 12 -9.046 0.902 1.242 1.00 10.43 H new HETATM 0 HCB2 MMO A 12 -7.969 -1.421 1.743 1.00 74.35 H new HETATM 0 HCB1 MMO A 12 -7.669 -1.417 3.470 1.00 74.35 H new HETATM 0 HE MMO A 12 -9.438 -0.332 3.878 1.00 33.44 H new HETATM 0 HC3 MMO A 12 -5.788 -4.005 0.880 1.00 34.41 H new HETATM 0 HC2 MMO A 12 -7.327 -3.198 0.495 1.00 34.41 H new HETATM 0 HC1 MMO A 12 -6.024 -3.255 -0.717 1.00 34.41 H new HETATM 0 HA MMO A 12 -5.166 -0.810 2.537 1.00 63.03 H new HETATM 174 N E9M A 13 -4.378 -3.117 3.374 1.00 11.02 N HETATM 175 CA E9M A 13 -3.285 -2.334 2.810 1.00 10.33 C HETATM 176 CG E9M A 13 -3.822 -0.675 4.644 1.00 10.11 C HETATM 177 CD1 E9M A 13 -4.529 -1.207 5.685 1.00 63.22 C HETATM 178 CD2 E9M A 13 -4.315 0.655 4.460 1.00 40.41 C HETATM 179 CE2 E9M A 13 -5.320 0.865 5.424 1.00 31.14 C HETATM 180 C E9M A 13 -2.162 -3.241 2.319 1.00 52.24 C HETATM 181 O E9M A 13 -1.377 -3.759 3.114 1.00 25.34 O HETATM 182 CB E9M A 13 -2.746 -1.351 3.851 1.00 63.44 C HETATM 183 CE3 E9M A 13 -4.005 1.692 3.575 1.00 51.02 C HETATM 184 NE1 E9M A 13 -5.432 -0.285 6.159 1.00 11.01 N HETATM 185 CZ3 E9M A 13 -4.696 2.885 3.678 1.00 51.04 C HETATM 186 CZ2 E9M A 13 -6.015 2.067 5.527 1.00 45.15 C HETATM 187 CH2 E9M A 13 -5.691 3.065 4.648 1.00 61.42 C HETATM 188 CN2 E9M A 13 -4.066 -4.284 4.211 1.00 13.53 C ATOM 201 N ARG A 14 -2.090 -3.428 1.005 1.00 45.11 N ATOM 202 CA ARG A 14 -1.063 -4.273 0.409 1.00 13.22 C ATOM 203 C ARG A 14 0.049 -3.427 -0.204 1.00 30.23 C ATOM 204 O ARG A 14 -0.102 -2.883 -1.298 1.00 62.31 O ATOM 205 CB ARG A 14 -1.676 -5.180 -0.660 1.00 2.41 C ATOM 206 CG ARG A 14 -2.328 -6.432 -0.096 1.00 53.22 C ATOM 207 CD ARG A 14 -2.951 -7.279 -1.195 1.00 65.44 C ATOM 208 NE ARG A 14 -2.010 -8.260 -1.729 1.00 61.40 N ATOM 209 CZ ARG A 14 -1.675 -9.378 -1.096 1.00 14.32 C ATOM 210 NH1 ARG A 14 -2.203 -9.656 0.088 1.00 30.35 N ATOM 211 NH2 ARG A 14 -0.812 -10.221 -1.647 1.00 74.41 N ATOM 0 H ARG A 14 -2.731 -3.006 0.333 1.00 45.11 H new ATOM 0 HA ARG A 14 -0.634 -4.891 1.198 1.00 13.22 H new ATOM 0 HB2 ARG A 14 -2.420 -4.614 -1.221 1.00 2.41 H new ATOM 0 HB3 ARG A 14 -0.899 -5.472 -1.366 1.00 2.41 H new ATOM 0 HG2 ARG A 14 -1.584 -7.021 0.441 1.00 53.22 H new ATOM 0 HG3 ARG A 14 -3.094 -6.151 0.627 1.00 53.22 H new ATOM 0 HD2 ARG A 14 -3.828 -7.794 -0.803 1.00 65.44 H new ATOM 0 HD3 ARG A 14 -3.296 -6.631 -2.001 1.00 65.44 H new ATOM 0 HE ARG A 14 -1.587 -8.076 -2.639 1.00 61.40 H new ATOM 0 HH11 ARG A 14 -2.868 -9.010 0.514 1.00 30.35 H new ATOM 0 HH12 ARG A 14 -1.944 -10.515 0.573 1.00 30.35 H new ATOM 0 HH21 ARG A 14 -0.405 -10.011 -2.558 1.00 74.41 H new ATOM 0 HH22 ARG A 14 -0.556 -11.079 -1.160 1.00 74.41 H new TER 222 ARG A 14