USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 hydrogens (0 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -119:sc= -0.878 (180deg=-3.82!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.074 -0.064 -10.116 1.00 0.00 N ATOM 58 CA VAL A 4 -0.859 -0.414 -8.945 1.00 0.00 C ATOM 59 C VAL A 4 0.080 -0.457 -7.747 1.00 0.00 C ATOM 60 O VAL A 4 -0.335 -0.617 -6.600 1.00 0.00 O ATOM 61 CB VAL A 4 -1.561 -1.776 -9.102 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.447 -2.064 -7.900 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.369 -1.815 -10.391 1.00 0.00 C ATOM 0 HA VAL A 4 -1.640 0.334 -8.810 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.798 -2.552 -9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.934 -3.030 -8.030 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.839 -2.083 -6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.204 -1.285 -7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.858 -2.785 -10.485 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.124 -1.029 -10.371 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.705 -1.660 -11.241 1.00 0.00 H new ATOM 73 N PHE A 5 1.365 -0.293 -8.060 1.00 0.00 N ATOM 74 CA PHE A 5 2.438 -0.283 -7.087 1.00 0.00 C ATOM 75 C PHE A 5 2.149 0.675 -5.943 1.00 0.00 C ATOM 76 O PHE A 5 2.668 0.522 -4.838 1.00 0.00 O ATOM 77 CB PHE A 5 3.733 0.105 -7.804 1.00 0.00 C ATOM 78 CG PHE A 5 4.960 -0.005 -6.945 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.653 -1.202 -6.855 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.421 1.087 -6.227 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.782 -1.307 -6.065 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.549 0.988 -5.436 1.00 0.00 C ATOM 83 CZ PHE A 5 7.230 -0.211 -5.354 1.00 0.00 C ATOM 0 H PHE A 5 1.688 -0.161 -9.019 1.00 0.00 H new ATOM 0 HA PHE A 5 2.534 -1.276 -6.648 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.856 -0.531 -8.680 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.644 1.130 -8.164 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.307 -2.062 -7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.892 2.027 -6.287 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.313 -2.245 -6.004 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.898 1.847 -4.882 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.111 -0.291 -4.735 1.00 0.00 H new ATOM 93 N LYS A 6 1.310 1.652 -6.220 1.00 0.00 N ATOM 94 CA LYS A 6 0.928 2.639 -5.220 1.00 0.00 C ATOM 95 C LYS A 6 0.031 1.999 -4.173 1.00 0.00 C ATOM 96 O LYS A 6 0.208 2.213 -2.974 1.00 0.00 O ATOM 97 CB LYS A 6 0.212 3.821 -5.878 1.00 0.00 C ATOM 98 CG LYS A 6 0.266 5.098 -5.056 1.00 0.00 C ATOM 99 CD LYS A 6 -0.336 6.273 -5.811 1.00 0.00 C ATOM 100 CE LYS A 6 -1.850 6.305 -5.678 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.303 7.371 -4.742 1.00 0.00 N ATOM 0 H LYS A 6 0.876 1.788 -7.133 1.00 0.00 H new ATOM 0 HA LYS A 6 1.831 3.010 -4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.659 4.008 -6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.830 3.553 -6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.272 4.952 -4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.301 5.322 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.083 7.204 -5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.064 6.208 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.297 6.469 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.204 5.337 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.341 7.360 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.897 7.201 -3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.988 8.298 -5.093 1.00 0.00 H new ATOM 115 N ARG A 7 -0.923 1.195 -4.632 1.00 0.00 N ATOM 116 CA ARG A 7 -1.830 0.509 -3.725 1.00 0.00 C ATOM 117 C ARG A 7 -1.046 -0.440 -2.828 1.00 0.00 C ATOM 118 O ARG A 7 -1.408 -0.663 -1.673 1.00 0.00 O ATOM 119 CB ARG A 7 -2.888 -0.268 -4.507 1.00 0.00 C ATOM 120 CG ARG A 7 -4.119 0.555 -4.850 1.00 0.00 C ATOM 121 CD ARG A 7 -3.782 1.693 -5.799 1.00 0.00 C ATOM 122 NE ARG A 7 -4.923 2.069 -6.630 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.929 2.832 -6.207 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.940 3.300 -4.965 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.927 3.128 -7.029 1.00 0.00 N ATOM 0 H ARG A 7 -1.086 1.005 -5.621 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.333 1.254 -3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.444 -0.643 -5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.193 -1.137 -3.924 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.873 -0.088 -5.305 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.554 0.959 -3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.451 2.558 -5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.950 1.398 -6.438 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.951 1.727 -7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.175 3.076 -4.329 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.713 3.884 -4.647 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.924 2.771 -7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.698 3.712 -6.706 1.00 0.00 H new ATOM 139 N LEU A 8 0.040 -0.987 -3.369 1.00 0.00 N ATOM 140 CA LEU A 8 0.885 -1.902 -2.617 1.00 0.00 C ATOM 141 C LEU A 8 1.525 -1.179 -1.439 1.00 0.00 C ATOM 142 O LEU A 8 1.734 -1.766 -0.377 1.00 0.00 O ATOM 143 CB LEU A 8 1.967 -2.495 -3.521 1.00 0.00 C ATOM 144 CG LEU A 8 1.578 -3.794 -4.229 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.484 -4.041 -5.424 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.637 -4.966 -3.261 1.00 0.00 C ATOM 0 H LEU A 8 0.353 -0.811 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 8 0.265 -2.714 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.236 -1.755 -4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.859 -2.678 -2.922 1.00 0.00 H new ATOM 0 HG LEU A 8 0.554 -3.698 -4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.193 -4.969 -5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.392 -3.213 -6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.518 -4.118 -5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.357 -5.882 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.650 -5.065 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.946 -4.792 -2.436 1.00 0.00 H new ATOM 158 N GLU A 9 1.826 0.102 -1.631 1.00 0.00 N ATOM 159 CA GLU A 9 2.433 0.903 -0.577 1.00 0.00 C ATOM 160 C GLU A 9 1.446 1.114 0.562 1.00 0.00 C ATOM 161 O GLU A 9 1.830 1.153 1.731 1.00 0.00 O ATOM 162 CB GLU A 9 2.897 2.252 -1.130 1.00 0.00 C ATOM 163 CG GLU A 9 4.159 2.779 -0.466 1.00 0.00 C ATOM 164 CD GLU A 9 5.356 2.769 -1.397 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.387 1.923 -2.315 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.263 3.607 -1.207 1.00 0.00 O ATOM 0 H GLU A 9 1.660 0.604 -2.503 1.00 0.00 H new ATOM 0 HA GLU A 9 3.301 0.367 -0.193 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.073 2.155 -2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.097 2.982 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.984 3.797 -0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.382 2.174 0.413 1.00 0.00 H new ATOM 173 N LYS A 10 0.168 1.234 0.216 1.00 0.00 N ATOM 174 CA LYS A 10 -0.872 1.422 1.218 1.00 0.00 C ATOM 175 C LYS A 10 -1.040 0.149 2.033 1.00 0.00 C ATOM 176 O LYS A 10 -1.284 0.197 3.238 1.00 0.00 O ATOM 177 CB LYS A 10 -2.196 1.804 0.553 1.00 0.00 C ATOM 178 CG LYS A 10 -2.366 3.301 0.354 1.00 0.00 C ATOM 179 CD LYS A 10 -3.061 3.946 1.543 1.00 0.00 C ATOM 180 CE LYS A 10 -2.150 3.997 2.759 1.00 0.00 C ATOM 181 NZ LYS A 10 -2.271 2.773 3.599 1.00 0.00 N ATOM 0 H LYS A 10 -0.170 1.204 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.576 2.234 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.264 1.307 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.020 1.431 1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.390 3.763 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.945 3.485 -0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.374 4.956 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.964 3.386 1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.116 4.112 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.395 4.874 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.602 3.035 4.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.952 2.119 3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.343 2.309 3.671 1.00 0.00 H new ATOM 195 N LEU A 11 -0.887 -0.991 1.368 1.00 0.00 N ATOM 196 CA LEU A 11 -1.001 -2.278 2.035 1.00 0.00 C ATOM 197 C LEU A 11 0.113 -2.430 3.062 1.00 0.00 C ATOM 198 O LEU A 11 -0.073 -3.053 4.107 1.00 0.00 O ATOM 199 CB LEU A 11 -0.940 -3.419 1.016 1.00 0.00 C ATOM 200 CG LEU A 11 -2.300 -3.961 0.569 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.788 -3.225 -0.669 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.215 -5.456 0.303 1.00 0.00 C ATOM 0 H LEU A 11 -0.684 -1.048 0.370 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.964 -2.323 2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.397 -3.072 0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.362 -4.238 1.444 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.018 -3.794 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.756 -3.624 -0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.887 -2.163 -0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.071 -3.360 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.190 -5.825 -0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.483 -5.645 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.911 -5.971 1.214 1.00 0.00 H new ATOM 214 N PHE A 12 1.270 -1.842 2.763 1.00 0.00 N ATOM 215 CA PHE A 12 2.407 -1.902 3.670 1.00 0.00 C ATOM 216 C PHE A 12 2.070 -1.208 4.981 1.00 0.00 C ATOM 217 O PHE A 12 2.467 -1.661 6.055 1.00 0.00 O ATOM 218 CB PHE A 12 3.638 -1.256 3.032 1.00 0.00 C ATOM 219 CG PHE A 12 4.907 -1.493 3.801 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.543 -2.723 3.752 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.463 -0.485 4.572 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.710 -2.943 4.458 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.630 -0.699 5.281 1.00 0.00 C ATOM 224 CZ PHE A 12 7.254 -1.930 5.223 1.00 0.00 C ATOM 0 H PHE A 12 1.441 -1.321 1.903 1.00 0.00 H new ATOM 0 HA PHE A 12 2.632 -2.949 3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.758 -1.643 2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.471 -0.182 2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.122 -3.519 3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.979 0.479 4.620 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.196 -3.906 4.412 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.053 0.095 5.879 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.166 -2.100 5.775 1.00 0.00 H new ATOM 234 N SER A 13 1.321 -0.112 4.891 1.00 0.00 N ATOM 235 CA SER A 13 0.921 0.627 6.079 1.00 0.00 C ATOM 236 C SER A 13 -0.084 -0.177 6.895 1.00 0.00 C ATOM 237 O SER A 13 -0.320 0.110 8.069 1.00 0.00 O ATOM 238 CB SER A 13 0.327 1.984 5.695 1.00 0.00 C ATOM 239 OG SER A 13 0.753 2.999 6.587 1.00 0.00 O ATOM 0 H SER A 13 0.982 0.280 4.012 1.00 0.00 H new ATOM 0 HA SER A 13 1.808 0.798 6.689 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.625 2.240 4.678 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.761 1.923 5.702 1.00 0.00 H new ATOM 0 HG SER A 13 0.361 3.856 6.319 1.00 0.00 H new ATOM 245 N LYS A 14 -0.660 -1.194 6.267 1.00 0.00 N ATOM 246 CA LYS A 14 -1.627 -2.055 6.932 1.00 0.00 C ATOM 247 C LYS A 14 -0.919 -3.156 7.709 1.00 0.00 C ATOM 248 O LYS A 14 -1.488 -3.757 8.621 1.00 0.00 O ATOM 249 CB LYS A 14 -2.591 -2.666 5.912 1.00 0.00 C ATOM 250 CG LYS A 14 -3.905 -3.129 6.518 1.00 0.00 C ATOM 251 CD LYS A 14 -4.880 -3.590 5.446 1.00 0.00 C ATOM 252 CE LYS A 14 -4.814 -5.095 5.241 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.031 -5.780 5.759 1.00 0.00 N ATOM 0 H LYS A 14 -0.473 -1.442 5.296 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.199 -1.447 7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.798 -1.931 5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.105 -3.513 5.428 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.718 -3.945 7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.350 -2.315 7.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.893 -3.304 5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.656 -3.084 4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.700 -5.312 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.932 -5.492 5.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.947 -6.804 5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.127 -5.594 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.870 -5.420 5.261 1.00 0.00 H new ATOM 267 N ILE A 15 0.331 -3.408 7.344 1.00 0.00 N ATOM 268 CA ILE A 15 1.133 -4.429 8.005 1.00 0.00 C ATOM 269 C ILE A 15 1.804 -3.869 9.254 1.00 0.00 C ATOM 270 O ILE A 15 2.040 -4.593 10.221 1.00 0.00 O ATOM 271 CB ILE A 15 2.213 -4.994 7.062 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.594 -5.393 5.722 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.909 -6.184 7.706 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.600 -5.931 4.727 1.00 0.00 C ATOM 0 H ILE A 15 0.813 -2.917 6.591 1.00 0.00 H new ATOM 0 HA ILE A 15 0.455 -5.234 8.288 1.00 0.00 H new ATOM 0 HB ILE A 15 2.957 -4.218 6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.827 -6.148 5.896 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.095 -4.526 5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.669 -6.572 7.028 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.380 -5.870 8.637 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.177 -6.964 7.915 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.090 -6.194 3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.353 -5.170 4.524 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.082 -6.817 5.140 1.00 0.00 H new