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+ 130:sc= 1.18 (180deg=-0.348!) USER MOD Single : A 2 THR OG1 : rot -179:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -1.87 K(o=-1.9,f=-2.9!) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.917 -3.366 1.013 1.00 14.30 N ATOM 2 CA CYS A 1 1.701 -2.142 0.888 1.00 73.41 C ATOM 3 C CYS A 1 3.135 -2.458 0.468 1.00 2.54 C ATOM 4 O CYS A 1 3.540 -3.619 0.424 1.00 51.20 O ATOM 5 CB CYS A 1 1.702 -1.377 2.211 1.00 43.44 C ATOM 6 SG CYS A 1 0.355 -0.160 2.366 1.00 13.35 S ATOM 0 H3 CYS A 1 0.426 -3.371 1.930 1.00 14.30 H new ATOM 0 HA CYS A 1 1.243 -1.521 0.118 1.00 73.41 H new ATOM 0 HB2 CYS A 1 1.629 -2.091 3.031 1.00 43.44 H new ATOM 0 HB3 CYS A 1 2.657 -0.863 2.320 1.00 43.44 H new ATOM 10 N THR A 2 3.899 -1.414 0.162 1.00 13.44 N ATOM 11 CA THR A 2 5.285 -1.577 -0.254 1.00 53.13 C ATOM 12 C THR A 2 6.244 -1.053 0.810 1.00 31.23 C ATOM 13 O THR A 2 5.902 -0.158 1.580 1.00 3.42 O ATOM 14 CB THR A 2 5.563 -0.848 -1.582 1.00 74.43 C ATOM 15 OG1 THR A 2 5.027 -1.602 -2.676 1.00 51.54 O ATOM 16 CG2 THR A 2 7.057 -0.643 -1.785 1.00 0.53 C ATOM 0 H THR A 2 3.580 -0.446 0.195 1.00 13.44 H new ATOM 0 HA THR A 2 5.449 -2.646 -0.393 1.00 53.13 H new ATOM 0 HB THR A 2 5.081 0.129 -1.543 1.00 74.43 H new ATOM 0 HG1 THR A 2 5.220 -1.139 -3.518 1.00 51.54 H new ATOM 0 HG21 THR A 2 7.228 -0.126 -2.729 1.00 0.53 H new ATOM 0 HG22 THR A 2 7.457 -0.045 -0.966 1.00 0.53 H new ATOM 0 HG23 THR A 2 7.558 -1.611 -1.805 1.00 0.53 H new ATOM 24 N ALA A 3 7.446 -1.619 0.845 1.00 4.44 N ATOM 25 CA ALA A 3 8.456 -1.207 1.813 1.00 0.34 C ATOM 26 C ALA A 3 9.297 -0.056 1.272 1.00 44.50 C ATOM 27 O ALA A 3 9.673 0.853 2.013 1.00 4.13 O ATOM 28 CB ALA A 3 9.344 -2.386 2.182 1.00 43.43 C ATOM 0 H ALA A 3 7.744 -2.364 0.215 1.00 4.44 H new ATOM 0 HA ALA A 3 7.944 -0.857 2.710 1.00 0.34 H new ATOM 0 HB1 ALA A 3 10.094 -2.065 2.905 1.00 43.43 H new ATOM 0 HB2 ALA A 3 8.735 -3.178 2.618 1.00 43.43 H new ATOM 0 HB3 ALA A 3 9.841 -2.761 1.287 1.00 43.43 H new ATOM 34 N SER A 4 9.590 -0.099 -0.023 1.00 33.34 N ATOM 35 CA SER A 4 10.391 0.938 -0.662 1.00 10.11 C ATOM 36 C SER A 4 9.888 2.326 -0.278 1.00 0.33 C ATOM 37 O SER A 4 8.754 2.484 0.174 1.00 54.32 O ATOM 38 CB SER A 4 10.356 0.774 -2.183 1.00 33.11 C ATOM 39 OG SER A 4 11.534 1.291 -2.778 1.00 11.40 O ATOM 0 H SER A 4 9.284 -0.842 -0.651 1.00 33.34 H new ATOM 0 HA SER A 4 11.419 0.834 -0.316 1.00 10.11 H new ATOM 0 HB2 SER A 4 10.250 -0.281 -2.436 1.00 33.11 H new ATOM 0 HB3 SER A 4 9.484 1.288 -2.588 1.00 33.11 H new ATOM 0 HG SER A 4 11.489 1.173 -3.750 1.00 11.40 H new ATOM 44 N ILE A 5 10.741 3.329 -0.459 1.00 72.35 N ATOM 45 CA ILE A 5 10.385 4.703 -0.133 1.00 41.54 C ATOM 46 C ILE A 5 10.303 5.563 -1.390 1.00 2.05 C ATOM 47 O ILE A 5 11.206 5.573 -2.227 1.00 32.24 O ATOM 48 CB ILE A 5 11.400 5.332 0.839 1.00 1.11 C ATOM 49 CG1 ILE A 5 10.920 6.713 1.288 1.00 42.42 C ATOM 50 CG2 ILE A 5 12.770 5.426 0.187 1.00 21.31 C ATOM 51 CD1 ILE A 5 10.038 6.679 2.516 1.00 30.05 C ATOM 0 H ILE A 5 11.684 3.215 -0.830 1.00 72.35 H new ATOM 0 HA ILE A 5 9.407 4.670 0.347 1.00 41.54 H new ATOM 0 HB ILE A 5 11.482 4.694 1.719 1.00 1.11 H new ATOM 0 HG12 ILE A 5 11.787 7.341 1.491 1.00 42.42 H new ATOM 0 HG13 ILE A 5 10.372 7.181 0.470 1.00 42.42 H new ATOM 0 HG21 ILE A 5 13.476 5.873 0.887 1.00 21.31 H new ATOM 0 HG22 ILE A 5 13.112 4.428 -0.086 1.00 21.31 H new ATOM 0 HG23 ILE A 5 12.705 6.045 -0.708 1.00 21.31 H new ATOM 0 HD11 ILE A 5 9.736 7.694 2.775 1.00 30.05 H new ATOM 0 HD12 ILE A 5 9.152 6.078 2.311 1.00 30.05 H new ATOM 0 HD13 ILE A 5 10.589 6.241 3.348 1.00 30.05 H new ATOM 62 N PRO A 6 9.194 6.306 -1.527 1.00 43.24 N ATOM 63 CA PRO A 6 8.113 6.303 -0.538 1.00 10.23 C ATOM 64 C PRO A 6 7.345 4.986 -0.521 1.00 13.02 C ATOM 65 O PRO A 6 7.519 4.127 -1.387 1.00 4.21 O ATOM 66 CB PRO A 6 7.204 7.445 -1.002 1.00 43.32 C ATOM 67 CG PRO A 6 7.464 7.566 -2.464 1.00 24.44 C ATOM 68 CD PRO A 6 8.912 7.206 -2.658 1.00 20.12 C ATOM 0 HA PRO A 6 8.490 6.425 0.477 1.00 10.23 H new ATOM 0 HB2 PRO A 6 6.156 7.222 -0.803 1.00 43.32 H new ATOM 0 HB3 PRO A 6 7.437 8.373 -0.480 1.00 43.32 H new ATOM 0 HG2 PRO A 6 6.816 6.898 -3.032 1.00 24.44 H new ATOM 0 HG3 PRO A 6 7.263 8.579 -2.814 1.00 24.44 H new ATOM 0 HD2 PRO A 6 9.079 6.713 -3.616 1.00 20.12 H new ATOM 0 HD3 PRO A 6 9.552 8.088 -2.639 1.00 20.12 H new ATOM 73 N PRO A 7 6.474 4.820 0.485 1.00 13.03 N ATOM 74 CA PRO A 7 5.661 3.609 0.638 1.00 53.25 C ATOM 75 C PRO A 7 4.589 3.491 -0.442 1.00 42.42 C ATOM 76 O PRO A 7 3.630 4.264 -0.462 1.00 73.31 O ATOM 77 CB PRO A 7 5.018 3.784 2.015 1.00 74.42 C ATOM 78 CG PRO A 7 4.990 5.257 2.235 1.00 62.32 C ATOM 79 CD PRO A 7 6.214 5.801 1.551 1.00 42.04 C ATOM 0 HA PRO A 7 6.258 2.702 0.545 1.00 53.25 H new ATOM 0 HB2 PRO A 7 4.014 3.361 2.040 1.00 74.42 H new ATOM 0 HB3 PRO A 7 5.596 3.279 2.789 1.00 74.42 H new ATOM 0 HG2 PRO A 7 4.083 5.696 1.820 1.00 62.32 H new ATOM 0 HG3 PRO A 7 5.000 5.493 3.299 1.00 62.32 H new ATOM 0 HD2 PRO A 7 6.038 6.797 1.146 1.00 42.04 H new ATOM 0 HD3 PRO A 7 7.056 5.880 2.238 1.00 42.04 H new ATOM 84 N ILE A 8 4.758 2.521 -1.334 1.00 12.42 N ATOM 85 CA ILE A 8 3.803 2.302 -2.413 1.00 3.35 C ATOM 86 C ILE A 8 2.648 1.420 -1.954 1.00 15.53 C ATOM 87 O ILE A 8 2.830 0.234 -1.675 1.00 51.25 O ATOM 88 CB ILE A 8 4.476 1.653 -3.636 1.00 34.14 C ATOM 89 CG1 ILE A 8 5.054 2.728 -4.559 1.00 64.12 C ATOM 90 CG2 ILE A 8 3.479 0.782 -4.388 1.00 63.15 C ATOM 91 CD1 ILE A 8 6.562 2.827 -4.499 1.00 71.44 C ATOM 0 H ILE A 8 5.547 1.875 -1.331 1.00 12.42 H new ATOM 0 HA ILE A 8 3.418 3.281 -2.698 1.00 3.35 H new ATOM 0 HB ILE A 8 5.294 1.021 -3.290 1.00 34.14 H new ATOM 0 HG12 ILE A 8 4.752 2.516 -5.585 1.00 64.12 H new ATOM 0 HG13 ILE A 8 4.623 3.694 -4.293 1.00 64.12 H new ATOM 0 HG21 ILE A 8 3.969 0.330 -5.250 1.00 63.15 H new ATOM 0 HG22 ILE A 8 3.110 -0.003 -3.727 1.00 63.15 H new ATOM 0 HG23 ILE A 8 2.643 1.394 -4.726 1.00 63.15 H new ATOM 0 HD11 ILE A 8 6.903 3.609 -5.178 1.00 71.44 H new ATOM 0 HD12 ILE A 8 6.871 3.070 -3.482 1.00 71.44 H new ATOM 0 HD13 ILE A 8 7.001 1.874 -4.793 1.00 71.44 H new ATOM 102 N CYS A 9 1.457 2.005 -1.879 1.00 34.34 N ATOM 103 CA CYS A 9 0.269 1.272 -1.456 1.00 45.33 C ATOM 104 C CYS A 9 -0.712 1.111 -2.613 1.00 41.23 C ATOM 105 O CYS A 9 -0.942 2.047 -3.381 1.00 73.03 O ATOM 106 CB CYS A 9 -0.412 1.994 -0.291 1.00 42.32 C ATOM 107 SG CYS A 9 0.366 1.690 1.329 1.00 54.43 S ATOM 0 H CYS A 9 1.289 2.985 -2.106 1.00 34.34 H new ATOM 0 HA CYS A 9 0.581 0.280 -1.128 1.00 45.33 H new ATOM 0 HB2 CYS A 9 -0.407 3.066 -0.489 1.00 42.32 H new ATOM 0 HB3 CYS A 9 -1.456 1.683 -0.245 1.00 42.32 H new ATOM 111 N HIS A 10 -1.288 -0.080 -2.730 1.00 54.35 N ATOM 112 CA HIS A 10 -2.246 -0.364 -3.794 1.00 15.32 C ATOM 113 C HIS A 10 -3.490 -1.050 -3.236 1.00 32.23 C ATOM 114 O HIS A 10 -4.123 -1.859 -3.915 1.00 11.11 O ATOM 115 CB HIS A 10 -1.604 -1.241 -4.868 1.00 32.24 C ATOM 116 CG HIS A 10 -1.066 -2.536 -4.340 1.00 15.13 C ATOM 117 ND1 HIS A 10 0.272 -2.863 -4.369 1.00 45.21 N ATOM 118 CD2 HIS A 10 -1.696 -3.588 -3.766 1.00 22.44 C ATOM 119 CE1 HIS A 10 0.443 -4.060 -3.838 1.00 63.32 C ATOM 120 NE2 HIS A 10 -0.737 -4.522 -3.463 1.00 22.41 N ATOM 0 H HIS A 10 -1.109 -0.864 -2.103 1.00 54.35 H new ATOM 0 HA HIS A 10 -2.545 0.584 -4.242 1.00 15.32 H new ATOM 0 HB2 HIS A 10 -2.342 -1.452 -5.642 1.00 32.24 H new ATOM 0 HB3 HIS A 10 -0.794 -0.687 -5.342 1.00 32.24 H new ATOM 0 HD1 HIS A 10 1.015 -2.272 -4.743 1.00 45.21 H new ATOM 0 HD2 HIS A 10 -2.756 -3.676 -3.581 1.00 22.44 H new ATOM 0 HE1 HIS A 10 1.387 -4.574 -3.729 1.00 63.32 H new HETATM 127 N DPN A 11 -3.834 -0.722 -1.995 1.00 1.14 N HETATM 128 CA DPN A 11 -5.002 -1.308 -1.346 1.00 44.10 C HETATM 129 C DPN A 11 -5.088 -0.869 0.114 1.00 73.01 C HETATM 130 O DPN A 11 -4.640 0.219 0.474 1.00 70.02 O HETATM 131 CB DPN A 11 -6.278 -0.906 -2.087 1.00 15.51 C HETATM 132 CG DPN A 11 -6.679 0.523 -1.861 1.00 54.34 C HETATM 133 CD1 DPN A 11 -5.855 1.560 -2.268 1.00 41.13 C HETATM 134 CD2 DPN A 11 -7.878 0.831 -1.239 1.00 53.14 C HETATM 135 CE1 DPN A 11 -6.221 2.876 -2.062 1.00 43.22 C HETATM 136 CE2 DPN A 11 -8.251 2.146 -1.030 1.00 72.41 C HETATM 137 CZ DPN A 11 -7.420 3.169 -1.441 1.00 43.42 C HETATM 0 HZ DPN A 11 -7.709 4.207 -1.276 1.00 43.42 H new HETATM 0 HE2 DPN A 11 -9.199 2.374 -0.542 1.00 72.41 H new HETATM 0 HE1 DPN A 11 -5.565 3.682 -2.389 1.00 43.22 H new HETATM 0 HD2 DPN A 11 -8.536 0.026 -0.910 1.00 53.14 H new HETATM 0 HD1 DPN A 11 -4.907 1.335 -2.756 1.00 41.13 H new HETATM 0 HB3 DPN A 11 -6.135 -1.070 -3.155 1.00 15.51 H new HETATM 0 HB2 DPN A 11 -7.093 -1.558 -1.771 1.00 15.51 H new HETATM 0 HA DPN A 11 -4.899 -2.393 -1.377 1.00 44.10 H new HETATM 0 H DPN A 11 -3.210 -0.111 -1.468 1.00 1.14 H new HETATM 147 N MMO A 12 -5.669 -1.726 0.948 1.00 51.22 N HETATM 148 CA MMO A 12 -5.814 -1.429 2.369 1.00 72.05 C HETATM 149 C MMO A 12 -5.530 -2.667 3.215 1.00 41.42 C HETATM 150 O MMO A 12 -6.453 -3.334 3.685 1.00 62.44 O HETATM 151 CB MMO A 12 -7.222 -0.910 2.660 1.00 5.21 C HETATM 152 CG MMO A 12 -7.396 0.574 2.378 1.00 62.32 C HETATM 153 CD MMO A 12 -8.454 1.193 3.279 1.00 72.32 C HETATM 154 NE MMO A 12 -9.671 0.386 3.328 1.00 32.31 N HETATM 155 CZ MMO A 12 -10.615 0.423 2.395 1.00 64.14 C HETATM 156 NH2 MMO A 12 -10.483 1.223 1.345 1.00 13.31 N HETATM 157 NH1 MMO A 12 -11.694 -0.340 2.510 1.00 30.21 N HETATM 158 CN MMO A 12 -6.175 -3.004 0.427 1.00 5.22 C HETATM 0 HH22 MMO A 12 -11.210 1.250 0.630 1.00 13.31 H new HETATM 0 HH21 MMO A 12 -9.655 1.811 1.253 1.00 13.31 H new HETATM 0 HH11 MMO A 12 -12.308 -0.184 1.710 1.00 30.21 H new HETATM 0 HCG2 MMO A 12 -6.446 1.087 2.525 1.00 62.32 H new HETATM 0 HCG1 MMO A 12 -7.677 0.717 1.334 1.00 62.32 H new HETATM 0 HCD2 MMO A 12 -8.052 1.305 4.286 1.00 72.32 H new HETATM 0 HCD1 MMO A 12 -8.696 2.193 2.920 1.00 72.32 H new HETATM 0 HCB2 MMO A 12 -7.938 -1.471 2.060 1.00 5.21 H new HETATM 0 HCB1 MMO A 12 -7.462 -1.103 3.706 1.00 5.21 H new HETATM 0 HE MMO A 12 -9.803 -0.240 4.122 1.00 32.31 H new HETATM 0 HC3 MMO A 12 -5.668 -3.828 0.929 1.00 5.22 H new HETATM 0 HC2 MMO A 12 -7.247 -3.073 0.610 1.00 5.22 H new HETATM 0 HC1 MMO A 12 -5.986 -3.061 -0.645 1.00 5.22 H new HETATM 0 HA MMO A 12 -5.089 -0.659 2.631 1.00 72.05 H new HETATM 174 N E9M A 13 -4.251 -2.968 3.403 1.00 13.41 N HETATM 175 CA E9M A 13 -3.183 -2.157 2.830 1.00 72.35 C HETATM 176 CG E9M A 13 -3.746 -0.644 4.778 1.00 42.35 C HETATM 177 CD1 E9M A 13 -4.286 -1.301 5.845 1.00 45.30 C HETATM 178 CD2 E9M A 13 -4.409 0.624 4.707 1.00 73.42 C HETATM 179 CE2 E9M A 13 -5.337 0.668 5.764 1.00 10.54 C HETATM 180 C E9M A 13 -2.032 -3.034 2.348 1.00 51.44 C HETATM 181 O E9M A 13 -0.986 -3.111 2.991 1.00 51.32 O HETATM 182 CB E9M A 13 -2.674 -1.147 3.860 1.00 34.31 C HETATM 183 CE3 E9M A 13 -4.305 1.727 3.855 1.00 30.23 C HETATM 184 NE1 E9M A 13 -5.246 -0.519 6.443 1.00 4.32 N HETATM 185 CZ3 E9M A 13 -5.121 2.820 4.080 1.00 44.13 C HETATM 186 CZ2 E9M A 13 -6.158 1.769 5.988 1.00 43.53 C HETATM 187 CH2 E9M A 13 -6.037 2.836 5.140 1.00 72.44 C HETATM 188 CN2 E9M A 13 -3.904 -4.148 4.206 1.00 33.53 C ATOM 201 N ARG A 14 -2.232 -3.693 1.211 1.00 51.12 N ATOM 202 CA ARG A 14 -1.212 -4.564 0.644 1.00 22.40 C ATOM 203 C ARG A 14 -0.023 -3.753 0.136 1.00 3.42 C ATOM 204 O ARG A 14 0.023 -3.364 -1.030 1.00 41.45 O ATOM 205 CB ARG A 14 -1.798 -5.397 -0.499 1.00 13.21 C ATOM 206 CG ARG A 14 -2.373 -6.730 -0.048 1.00 42.42 C ATOM 207 CD ARG A 14 -1.276 -7.755 0.195 1.00 54.11 C ATOM 208 NE ARG A 14 -0.823 -7.752 1.584 1.00 33.23 N ATOM 209 CZ ARG A 14 0.110 -8.573 2.054 1.00 62.23 C ATOM 210 NH1 ARG A 14 0.685 -9.458 1.250 1.00 41.21 N ATOM 211 NH2 ARG A 14 0.468 -8.510 3.329 1.00 24.31 N ATOM 0 H ARG A 14 -3.092 -3.639 0.665 1.00 51.12 H new ATOM 0 HA ARG A 14 -0.865 -5.232 1.432 1.00 22.40 H new ATOM 0 HB2 ARG A 14 -2.581 -4.821 -0.992 1.00 13.21 H new ATOM 0 HB3 ARG A 14 -1.020 -5.579 -1.241 1.00 13.21 H new ATOM 0 HG2 ARG A 14 -2.949 -6.588 0.866 1.00 42.42 H new ATOM 0 HG3 ARG A 14 -3.062 -7.105 -0.805 1.00 42.42 H new ATOM 0 HD2 ARG A 14 -1.643 -8.748 -0.064 1.00 54.11 H new ATOM 0 HD3 ARG A 14 -0.432 -7.546 -0.462 1.00 54.11 H new ATOM 0 HE ARG A 14 -1.246 -7.083 2.228 1.00 33.23 H new ATOM 0 HH11 ARG A 14 0.411 -9.509 0.269 1.00 41.21 H new ATOM 0 HH12 ARG A 14 1.401 -10.087 1.613 1.00 41.21 H new ATOM 0 HH21 ARG A 14 0.027 -7.831 3.950 1.00 24.31 H new ATOM 0 HH22 ARG A 14 1.184 -9.140 3.689 1.00 24.31 H new TER 222 ARG A 14