USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (16 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 4 HYP H : A 4 HYP N : A 3 CYS C :(H bumps) USER MOD NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 CYS C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -131:sc= 0.00785 (180deg=-0.107) USER MOD Single : A 4 HYP OD1 : rot 28:sc= 1.12 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.048 1.031 -0.358 1.00 33.15 N ATOM 2 CA ASP A 1 2.320 0.004 -1.095 1.00 44.40 C ATOM 3 C ASP A 1 3.153 -1.267 -1.221 1.00 24.43 C ATOM 4 O ASP A 1 4.382 -1.213 -1.293 1.00 35.41 O ATOM 5 CB ASP A 1 1.939 0.518 -2.484 1.00 55.11 C ATOM 6 CG ASP A 1 1.057 1.750 -2.424 1.00 33.14 C ATOM 7 OD1 ASP A 1 1.457 2.794 -2.980 1.00 12.34 O ATOM 8 OD2 ASP A 1 -0.034 1.669 -1.821 1.00 2.20 O ATOM 0 H1 ASP A 1 2.436 1.425 0.384 1.00 33.15 H new ATOM 0 H2 ASP A 1 3.894 0.612 0.078 1.00 33.15 H new ATOM 0 H3 ASP A 1 3.334 1.789 -1.010 1.00 33.15 H new ATOM 0 HA ASP A 1 1.411 -0.232 -0.541 1.00 44.40 H new ATOM 0 HB2 ASP A 1 2.845 0.750 -3.043 1.00 55.11 H new ATOM 0 HB3 ASP A 1 1.421 -0.270 -3.030 1.00 55.11 H new ATOM 13 N CYS A 2 2.478 -2.411 -1.245 1.00 74.32 N ATOM 14 CA CYS A 2 3.154 -3.697 -1.360 1.00 62.54 C ATOM 15 C CYS A 2 2.178 -4.789 -1.788 1.00 73.41 C ATOM 16 O CYS A 2 1.011 -4.518 -2.073 1.00 11.42 O ATOM 17 CB CYS A 2 3.807 -4.075 -0.029 1.00 43.14 C ATOM 18 SG CYS A 2 2.881 -3.519 1.437 1.00 1.34 S ATOM 0 H CYS A 2 1.462 -2.473 -1.186 1.00 74.32 H new ATOM 0 HA CYS A 2 3.927 -3.605 -2.123 1.00 62.54 H new ATOM 0 HB2 CYS A 2 3.918 -5.158 0.014 1.00 43.14 H new ATOM 0 HB3 CYS A 2 4.810 -3.650 0.005 1.00 43.14 H new ATOM 23 N CYS A 3 2.663 -6.026 -1.831 1.00 11.34 N ATOM 24 CA CYS A 3 1.835 -7.160 -2.223 1.00 51.42 C ATOM 25 C CYS A 3 1.923 -8.281 -1.192 1.00 1.55 C ATOM 26 O CYS A 3 2.775 -9.170 -1.254 1.00 41.13 O ATOM 27 CB CYS A 3 2.264 -7.680 -3.596 1.00 64.32 C ATOM 28 SG CYS A 3 1.042 -8.770 -4.394 1.00 54.30 S ATOM 0 H CYS A 3 3.626 -6.268 -1.599 1.00 11.34 H new ATOM 0 HA CYS A 3 0.800 -6.821 -2.277 1.00 51.42 H new ATOM 0 HB2 CYS A 3 2.458 -6.830 -4.250 1.00 64.32 H new ATOM 0 HB3 CYS A 3 3.204 -8.222 -3.490 1.00 64.32 H new HETATM 33 N HYP A 4 1.015 -8.248 -0.202 1.00 11.34 N HETATM 34 CA HYP A 4 1.362 -8.553 1.184 1.00 22.22 C HETATM 35 C HYP A 4 1.529 -10.045 1.448 1.00 11.33 C HETATM 36 O HYP A 4 0.571 -10.819 1.425 1.00 2.53 O HETATM 37 CB HYP A 4 0.169 -8.015 1.963 1.00 12.11 C HETATM 38 CG HYP A 4 -0.321 -6.869 1.147 1.00 30.02 C HETATM 39 CD HYP A 4 0.076 -7.116 -0.285 1.00 53.22 C HETATM 40 OD1 HYP A 4 0.269 -5.658 1.571 1.00 71.32 O HETATM 0 HD23 HYP A 4 0.547 -6.238 -0.726 1.00 53.22 H new HETATM 0 HD22 HYP A 4 -0.788 -7.358 -0.903 1.00 53.22 H new HETATM 0 HG HYP A 4 -1.402 -6.788 1.257 1.00 30.02 H new HETATM 0 HD1 HYP A 4 1.151 -5.841 1.956 1.00 71.32 H new HETATM 0 HB3 HYP A 4 -0.602 -8.776 2.083 1.00 12.11 H new HETATM 0 HB2 HYP A 4 0.460 -7.695 2.964 1.00 12.11 H new HETATM 0 HA HYP A 4 2.321 -8.115 1.462 1.00 22.22 H new ATOM 48 N CYS A 5 2.767 -10.435 1.731 1.00 62.44 N ATOM 49 CA CYS A 5 3.080 -11.826 2.036 1.00 31.20 C ATOM 50 C CYS A 5 3.126 -12.055 3.544 1.00 11.21 C ATOM 51 O CYS A 5 3.205 -11.125 4.351 1.00 62.25 O ATOM 52 CB CYS A 5 4.419 -12.219 1.408 1.00 34.54 C ATOM 53 SG CYS A 5 4.278 -12.909 -0.272 1.00 21.01 S ATOM 0 H CYS A 5 3.570 -9.807 1.756 1.00 62.44 H new ATOM 0 HA CYS A 5 2.292 -12.450 1.615 1.00 31.20 H new ATOM 0 HB2 CYS A 5 5.065 -11.341 1.376 1.00 34.54 H new ATOM 0 HB3 CYS A 5 4.908 -12.951 2.050 1.00 34.54 H new HETATM 58 N HYP A 6 3.075 -13.334 3.951 1.00 23.43 N HETATM 59 CA HYP A 6 2.286 -13.753 5.107 1.00 22.14 C HETATM 60 C HYP A 6 2.937 -13.403 6.440 1.00 44.53 C HETATM 61 O HYP A 6 2.397 -13.666 7.514 1.00 42.34 O HETATM 62 CB HYP A 6 2.214 -15.266 4.943 1.00 12.21 C HETATM 63 CG HYP A 6 2.263 -15.482 3.470 1.00 21.43 C HETATM 64 CD HYP A 6 2.982 -14.311 2.853 1.00 64.44 C HETATM 65 OD1 HYP A 6 0.962 -15.545 2.925 1.00 43.41 O HETATM 0 HD23 HYP A 6 2.431 -13.906 2.004 1.00 64.44 H new HETATM 0 HD22 HYP A 6 3.968 -14.596 2.487 1.00 64.44 H new HETATM 0 HG HYP A 6 2.774 -16.422 3.263 1.00 21.43 H new HETATM 0 HD1 HYP A 6 1.019 -15.686 1.957 1.00 43.41 H new HETATM 0 HB3 HYP A 6 3.046 -15.760 5.445 1.00 12.21 H new HETATM 0 HB2 HYP A 6 1.297 -15.669 5.373 1.00 12.21 H new HETATM 0 HA HYP A 6 1.318 -13.252 5.133 1.00 22.14 H new ATOM 73 N ALA A 7 4.104 -12.773 6.352 1.00 44.31 N ATOM 74 CA ALA A 7 4.832 -12.343 7.540 1.00 61.53 C ATOM 75 C ALA A 7 4.299 -11.013 8.059 1.00 15.14 C ATOM 76 O ALA A 7 4.115 -10.834 9.263 1.00 54.04 O ATOM 77 CB ALA A 7 6.319 -12.236 7.237 1.00 24.15 C ATOM 0 H ALA A 7 4.566 -12.549 5.470 1.00 44.31 H new ATOM 0 HA ALA A 7 4.684 -13.092 8.318 1.00 61.53 H new ATOM 0 HB1 ALA A 7 6.851 -11.914 8.132 1.00 24.15 H new ATOM 0 HB2 ALA A 7 6.697 -13.208 6.921 1.00 24.15 H new ATOM 0 HB3 ALA A 7 6.477 -11.509 6.440 1.00 24.15 H new ATOM 83 N GLY A 8 4.052 -10.081 7.144 1.00 42.23 N ATOM 84 CA GLY A 8 3.543 -8.778 7.530 1.00 50.23 C ATOM 85 C GLY A 8 4.651 -7.789 7.834 1.00 30.21 C ATOM 86 O GLY A 8 4.494 -6.587 7.624 1.00 1.12 O ATOM 0 H GLY A 8 4.195 -10.205 6.142 1.00 42.23 H new ATOM 0 HA2 GLY A 8 2.918 -8.384 6.729 1.00 50.23 H new ATOM 0 HA3 GLY A 8 2.906 -8.886 8.408 1.00 50.23 H new ATOM 90 N ALA A 9 5.774 -8.296 8.332 1.00 30.31 N ATOM 91 CA ALA A 9 6.912 -7.449 8.666 1.00 64.42 C ATOM 92 C ALA A 9 7.568 -6.891 7.408 1.00 45.33 C ATOM 93 O ALA A 9 7.315 -5.751 7.017 1.00 23.11 O ATOM 94 CB ALA A 9 7.926 -8.229 9.490 1.00 2.34 C ATOM 0 H ALA A 9 5.920 -9.289 8.513 1.00 30.31 H new ATOM 0 HA ALA A 9 6.548 -6.609 9.258 1.00 64.42 H new ATOM 0 HB1 ALA A 9 8.771 -7.584 9.732 1.00 2.34 H new ATOM 0 HB2 ALA A 9 7.457 -8.575 10.411 1.00 2.34 H new ATOM 0 HB3 ALA A 9 8.277 -9.087 8.917 1.00 2.34 H new ATOM 100 N VAL A 10 8.413 -7.700 6.777 1.00 25.31 N ATOM 101 CA VAL A 10 9.106 -7.287 5.562 1.00 11.35 C ATOM 102 C VAL A 10 8.527 -7.983 4.336 1.00 63.01 C ATOM 103 O VAL A 10 8.861 -7.642 3.201 1.00 70.21 O ATOM 104 CB VAL A 10 10.614 -7.587 5.646 1.00 22.52 C ATOM 105 CG1 VAL A 10 11.351 -6.952 4.477 1.00 22.21 C ATOM 106 CG2 VAL A 10 11.181 -7.102 6.972 1.00 41.13 C ATOM 0 H VAL A 10 8.634 -8.646 7.087 1.00 25.31 H new ATOM 0 HA VAL A 10 8.963 -6.211 5.466 1.00 11.35 H new ATOM 0 HB VAL A 10 10.755 -8.666 5.590 1.00 22.52 H new ATOM 0 HG11 VAL A 10 12.415 -7.175 4.554 1.00 22.21 H new ATOM 0 HG12 VAL A 10 10.963 -7.353 3.541 1.00 22.21 H new ATOM 0 HG13 VAL A 10 11.204 -5.872 4.498 1.00 22.21 H new ATOM 0 HG21 VAL A 10 12.248 -7.322 7.014 1.00 41.13 H new ATOM 0 HG22 VAL A 10 11.029 -6.026 7.061 1.00 41.13 H new ATOM 0 HG23 VAL A 10 10.673 -7.609 7.792 1.00 41.13 H new ATOM 116 N ARG A 11 7.658 -8.960 4.572 1.00 12.00 N ATOM 117 CA ARG A 11 7.033 -9.705 3.486 1.00 34.31 C ATOM 118 C ARG A 11 6.137 -8.797 2.649 1.00 72.33 C ATOM 119 O ARG A 11 5.703 -9.170 1.558 1.00 1.20 O ATOM 120 CB ARG A 11 6.215 -10.872 4.044 1.00 3.12 C ATOM 121 CG ARG A 11 6.990 -12.177 4.121 1.00 64.14 C ATOM 122 CD ARG A 11 7.480 -12.616 2.749 1.00 13.51 C ATOM 123 NE ARG A 11 7.080 -13.985 2.438 1.00 64.43 N ATOM 124 CZ ARG A 11 7.564 -15.052 3.064 1.00 62.31 C ATOM 125 NH1 ARG A 11 8.460 -14.908 4.031 1.00 61.14 N ATOM 126 NH2 ARG A 11 7.151 -16.267 2.724 1.00 45.43 N ATOM 0 H ARG A 11 7.371 -9.254 5.505 1.00 12.00 H new ATOM 0 HA ARG A 11 7.824 -10.097 2.846 1.00 34.31 H new ATOM 0 HB2 ARG A 11 5.859 -10.611 5.041 1.00 3.12 H new ATOM 0 HB3 ARG A 11 5.334 -11.019 3.419 1.00 3.12 H new ATOM 0 HG2 ARG A 11 7.841 -12.057 4.791 1.00 64.14 H new ATOM 0 HG3 ARG A 11 6.355 -12.954 4.548 1.00 64.14 H new ATOM 0 HD2 ARG A 11 7.084 -11.941 1.990 1.00 13.51 H new ATOM 0 HD3 ARG A 11 8.566 -12.538 2.710 1.00 13.51 H new ATOM 0 HE ARG A 11 6.391 -14.130 1.700 1.00 64.43 H new ATOM 0 HH11 ARG A 11 8.779 -13.976 4.296 1.00 61.14 H new ATOM 0 HH12 ARG A 11 8.830 -15.729 4.510 1.00 61.14 H new ATOM 0 HH21 ARG A 11 6.461 -16.382 1.981 1.00 45.43 H new ATOM 0 HH22 ARG A 11 7.523 -17.086 3.205 1.00 45.43 H new ATOM 140 N CYS A 12 5.863 -7.604 3.166 1.00 21.52 N ATOM 141 CA CYS A 12 5.018 -6.643 2.468 1.00 5.10 C ATOM 142 C CYS A 12 5.798 -5.936 1.363 1.00 0.20 C ATOM 143 O CYS A 12 6.166 -4.769 1.498 1.00 53.30 O ATOM 144 CB CYS A 12 4.460 -5.613 3.453 1.00 64.44 C ATOM 145 SG CYS A 12 2.922 -4.812 2.898 1.00 55.15 S ATOM 0 H CYS A 12 6.214 -7.280 4.067 1.00 21.52 H new ATOM 0 HA CYS A 12 4.190 -7.187 2.014 1.00 5.10 H new ATOM 0 HB2 CYS A 12 4.277 -6.103 4.410 1.00 64.44 H new ATOM 0 HB3 CYS A 12 5.215 -4.846 3.626 1.00 64.44 H new ATOM 150 N ARG A 13 6.046 -6.651 0.271 1.00 61.22 N ATOM 151 CA ARG A 13 6.782 -6.093 -0.857 1.00 64.20 C ATOM 152 C ARG A 13 6.077 -6.404 -2.174 1.00 12.50 C ATOM 153 O ARG A 13 5.434 -7.444 -2.316 1.00 14.23 O ATOM 154 CB ARG A 13 8.208 -6.647 -0.887 1.00 60.11 C ATOM 155 CG ARG A 13 9.012 -6.327 0.362 1.00 22.25 C ATOM 156 CD ARG A 13 10.197 -7.267 0.518 1.00 21.42 C ATOM 157 NE ARG A 13 11.166 -7.111 -0.563 1.00 41.41 N ATOM 158 CZ ARG A 13 12.373 -7.666 -0.555 1.00 32.01 C ATOM 159 NH1 ARG A 13 12.756 -8.411 0.473 1.00 63.15 N ATOM 160 NH2 ARG A 13 13.198 -7.477 -1.576 1.00 64.14 N ATOM 0 H ARG A 13 5.748 -7.618 0.143 1.00 61.22 H new ATOM 0 HA ARG A 13 6.822 -5.011 -0.733 1.00 64.20 H new ATOM 0 HB2 ARG A 13 8.166 -7.729 -1.014 1.00 60.11 H new ATOM 0 HB3 ARG A 13 8.727 -6.244 -1.756 1.00 60.11 H new ATOM 0 HG2 ARG A 13 9.367 -5.297 0.314 1.00 22.25 H new ATOM 0 HG3 ARG A 13 8.369 -6.402 1.239 1.00 22.25 H new ATOM 0 HD2 ARG A 13 10.686 -7.078 1.473 1.00 21.42 H new ATOM 0 HD3 ARG A 13 9.842 -8.297 0.540 1.00 21.42 H new ATOM 0 HE ARG A 13 10.902 -6.545 -1.369 1.00 41.41 H new ATOM 0 HH11 ARG A 13 12.123 -8.559 1.259 1.00 63.15 H new ATOM 0 HH12 ARG A 13 13.683 -8.836 0.477 1.00 63.15 H new ATOM 0 HH21 ARG A 13 12.906 -6.905 -2.368 1.00 64.14 H new ATOM 0 HH22 ARG A 13 14.124 -7.904 -1.569 1.00 64.14 H new ATOM 174 N PHE A 14 6.201 -5.494 -3.135 1.00 5.13 N ATOM 175 CA PHE A 14 5.575 -5.669 -4.440 1.00 33.44 C ATOM 176 C PHE A 14 6.158 -6.879 -5.165 1.00 0.41 C ATOM 177 O PHE A 14 5.486 -7.512 -5.978 1.00 54.21 O ATOM 178 CB PHE A 14 5.760 -4.412 -5.291 1.00 53.32 C ATOM 179 CG PHE A 14 4.743 -4.276 -6.388 1.00 40.24 C ATOM 180 CD1 PHE A 14 4.892 -4.970 -7.578 1.00 54.34 C ATOM 181 CD2 PHE A 14 3.639 -3.454 -6.230 1.00 10.31 C ATOM 182 CE1 PHE A 14 3.958 -4.847 -8.590 1.00 74.20 C ATOM 183 CE2 PHE A 14 2.702 -3.328 -7.238 1.00 13.43 C ATOM 184 CZ PHE A 14 2.862 -4.024 -8.420 1.00 32.23 C ATOM 0 H PHE A 14 6.730 -4.628 -3.034 1.00 5.13 H new ATOM 0 HA PHE A 14 4.510 -5.840 -4.284 1.00 33.44 H new ATOM 0 HB2 PHE A 14 5.706 -3.535 -4.646 1.00 53.32 H new ATOM 0 HB3 PHE A 14 6.757 -4.424 -5.730 1.00 53.32 H new ATOM 0 HD1 PHE A 14 5.748 -5.614 -7.717 1.00 54.34 H new ATOM 0 HD2 PHE A 14 3.509 -2.906 -5.309 1.00 10.31 H new ATOM 0 HE1 PHE A 14 4.085 -5.394 -9.513 1.00 74.20 H new ATOM 0 HE2 PHE A 14 1.845 -2.685 -7.101 1.00 13.43 H new ATOM 0 HZ PHE A 14 2.132 -3.925 -9.210 1.00 32.23 H new ATOM 194 N ALA A 15 7.414 -7.192 -4.864 1.00 60.23 N ATOM 195 CA ALA A 15 8.088 -8.325 -5.486 1.00 21.44 C ATOM 196 C ALA A 15 7.275 -9.605 -5.322 1.00 22.14 C ATOM 197 O ALA A 15 7.276 -10.470 -6.198 1.00 54.33 O ATOM 198 CB ALA A 15 9.479 -8.502 -4.894 1.00 14.34 C ATOM 0 H ALA A 15 7.985 -6.677 -4.194 1.00 60.23 H new ATOM 0 HA ALA A 15 8.182 -8.119 -6.552 1.00 21.44 H new ATOM 0 HB1 ALA A 15 9.971 -9.352 -5.368 1.00 14.34 H new ATOM 0 HB2 ALA A 15 10.066 -7.600 -5.068 1.00 14.34 H new ATOM 0 HB3 ALA A 15 9.398 -8.681 -3.822 1.00 14.34 H new ATOM 204 N CYS A 16 6.583 -9.720 -4.193 1.00 71.22 N ATOM 205 CA CYS A 16 5.766 -10.895 -3.913 1.00 42.21 C ATOM 206 C CYS A 16 4.722 -11.104 -5.006 1.00 33.33 C ATOM 207 O CYS A 16 4.372 -12.238 -5.336 1.00 54.44 O ATOM 208 CB CYS A 16 5.077 -10.751 -2.555 1.00 2.44 C ATOM 209 SG CYS A 16 5.665 -11.928 -1.294 1.00 53.43 S ATOM 0 H CYS A 16 6.572 -9.014 -3.457 1.00 71.22 H new ATOM 0 HA CYS A 16 6.421 -11.766 -3.890 1.00 42.21 H new ATOM 0 HB2 CYS A 16 5.229 -9.736 -2.188 1.00 2.44 H new ATOM 0 HB3 CYS A 16 4.003 -10.884 -2.688 1.00 2.44 H new ATOM 214 N CYS A 17 4.228 -10.004 -5.563 1.00 13.21 N ATOM 215 CA CYS A 17 3.223 -10.065 -6.618 1.00 5.10 C ATOM 216 C CYS A 17 3.811 -10.660 -7.894 1.00 41.25 C ATOM 217 O CYS A 17 4.744 -10.107 -8.477 1.00 15.01 O ATOM 218 CB CYS A 17 2.667 -8.668 -6.902 1.00 73.54 C ATOM 219 SG CYS A 17 0.952 -8.422 -6.338 1.00 23.41 S ATOM 0 H CYS A 17 4.507 -9.059 -5.301 1.00 13.21 H new ATOM 0 HA CYS A 17 2.412 -10.709 -6.278 1.00 5.10 H new ATOM 0 HB2 CYS A 17 3.307 -7.929 -6.419 1.00 73.54 H new ATOM 0 HB3 CYS A 17 2.716 -8.480 -7.975 1.00 73.54 H new HETATM 224 N NH2 A 18 3.258 -11.790 -8.323 1.00 2.10 N TER 227 NH2 A 18