USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= -0.123 USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= -0.0353 (180deg=-0.281) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.869 4.430 1.816 1.00 0.00 N ATOM 78 CA SER A 5 -2.874 4.546 2.869 1.00 0.00 C ATOM 79 C SER A 5 -2.755 3.222 3.625 1.00 0.00 C ATOM 80 O SER A 5 -1.661 2.676 3.759 1.00 0.00 O ATOM 81 CB SER A 5 -3.225 5.679 3.836 1.00 0.00 C ATOM 82 OG SER A 5 -4.503 5.491 4.437 1.00 0.00 O ATOM 0 HA SER A 5 -1.915 4.781 2.408 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.464 5.740 4.614 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.212 6.629 3.302 1.00 0.00 H new ATOM 0 HG SER A 5 -4.690 6.234 5.048 1.00 0.00 H new ATOM 88 N LYS A 6 -3.895 2.742 4.098 1.00 0.00 N ATOM 89 CA LYS A 6 -3.933 1.492 4.838 1.00 0.00 C ATOM 90 C LYS A 6 -3.705 0.327 3.872 1.00 0.00 C ATOM 91 O LYS A 6 -2.933 -0.585 4.164 1.00 0.00 O ATOM 92 CB LYS A 6 -5.230 1.382 5.641 1.00 0.00 C ATOM 93 CG LYS A 6 -5.058 0.440 6.834 1.00 0.00 C ATOM 94 CD LYS A 6 -4.685 -0.969 6.371 1.00 0.00 C ATOM 95 CE LYS A 6 -5.130 -2.018 7.392 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.602 -2.170 7.373 1.00 0.00 N ATOM 0 H LYS A 6 -4.801 3.197 3.983 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.129 1.460 5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.529 2.369 5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.031 1.017 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.284 0.825 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.983 0.404 7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.151 -1.174 5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.607 -1.034 6.224 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.657 -2.974 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.802 -1.725 8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.860 -3.098 7.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.036 -1.419 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.946 -2.100 6.394 1.00 0.00 H new ATOM 110 N PHE A 7 -4.393 0.395 2.742 1.00 0.00 N ATOM 111 CA PHE A 7 -4.277 -0.642 1.731 1.00 0.00 C ATOM 112 C PHE A 7 -3.001 -0.464 0.906 1.00 0.00 C ATOM 113 O PHE A 7 -2.390 -1.443 0.482 1.00 0.00 O ATOM 114 CB PHE A 7 -5.490 -0.507 0.809 1.00 0.00 C ATOM 115 CG PHE A 7 -5.428 -1.394 -0.436 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.533 -1.121 -1.423 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.268 -2.458 -0.556 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.475 -1.944 -2.578 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.210 -3.282 -1.711 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.315 -3.007 -2.697 1.00 0.00 C ATOM 0 H PHE A 7 -5.033 1.153 2.504 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.236 -1.622 2.207 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.390 -0.752 1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.582 0.533 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.866 -0.277 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.979 -2.676 0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.764 -1.726 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.876 -4.127 -1.806 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.271 -3.633 -3.576 1.00 0.00 H new ATOM 130 N PHE A 8 -2.638 0.793 0.702 1.00 0.00 N ATOM 131 CA PHE A 8 -1.446 1.114 -0.064 1.00 0.00 C ATOM 132 C PHE A 8 -0.192 0.559 0.614 1.00 0.00 C ATOM 133 O PHE A 8 0.632 -0.088 -0.030 1.00 0.00 O ATOM 134 CB PHE A 8 -1.348 2.639 -0.123 1.00 0.00 C ATOM 135 CG PHE A 8 -0.307 3.158 -1.117 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.567 3.126 -2.452 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.878 3.652 -0.667 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.399 3.608 -3.374 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.843 4.133 -1.590 1.00 0.00 C ATOM 140 CZ PHE A 8 1.584 4.101 -2.924 1.00 0.00 C ATOM 0 H PHE A 8 -3.149 1.602 1.054 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.514 0.673 -1.058 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.324 3.045 -0.389 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.106 3.016 0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.508 2.734 -2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.084 3.678 0.393 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.193 3.583 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.784 4.525 -1.232 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.319 4.467 -3.626 1.00 0.00 H new ATOM 150 N ARG A 9 -0.087 0.834 1.906 1.00 0.00 N ATOM 151 CA ARG A 9 1.054 0.371 2.679 1.00 0.00 C ATOM 152 C ARG A 9 0.898 -1.114 3.015 1.00 0.00 C ATOM 153 O ARG A 9 1.878 -1.788 3.331 1.00 0.00 O ATOM 154 CB ARG A 9 1.199 1.168 3.977 1.00 0.00 C ATOM 155 CG ARG A 9 2.410 2.102 3.913 1.00 0.00 C ATOM 156 CD ARG A 9 2.144 3.398 4.681 1.00 0.00 C ATOM 157 NE ARG A 9 1.226 4.264 3.909 1.00 0.00 N ATOM 158 CZ ARG A 9 0.926 5.527 4.244 1.00 0.00 C ATOM 159 NH1 ARG A 9 1.469 6.077 5.338 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.083 6.238 3.483 1.00 0.00 N ATOM 0 H ARG A 9 -0.773 1.371 2.437 1.00 0.00 H new ATOM 0 HA ARG A 9 1.948 0.519 2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.295 1.750 4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.307 0.484 4.818 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.283 1.600 4.330 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.642 2.332 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.710 3.171 5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.083 3.921 4.864 1.00 0.00 H new ATOM 0 HE ARG A 9 0.795 3.876 3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.111 5.535 5.916 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.241 7.038 5.593 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.330 5.818 2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.146 7.199 3.737 1.00 0.00 H new ATOM 174 N ASP A 10 -0.340 -1.580 2.937 1.00 0.00 N ATOM 175 CA ASP A 10 -0.636 -2.972 3.230 1.00 0.00 C ATOM 176 C ASP A 10 0.033 -3.862 2.180 1.00 0.00 C ATOM 177 O ASP A 10 0.169 -5.068 2.380 1.00 0.00 O ATOM 178 CB ASP A 10 -2.141 -3.236 3.183 1.00 0.00 C ATOM 179 CG ASP A 10 -2.537 -4.712 3.115 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.253 -5.422 4.104 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.116 -5.097 2.076 1.00 0.00 O ATOM 0 H ASP A 10 -1.150 -1.018 2.675 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.262 -3.194 4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.600 -2.793 4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.558 -2.723 2.316 1.00 0.00 H new ATOM 186 N PHE A 11 0.432 -3.232 1.084 1.00 0.00 N ATOM 187 CA PHE A 11 1.083 -3.953 0.003 1.00 0.00 C ATOM 188 C PHE A 11 2.400 -3.280 -0.389 1.00 0.00 C ATOM 189 O PHE A 11 3.407 -3.955 -0.599 1.00 0.00 O ATOM 190 CB PHE A 11 0.131 -3.918 -1.194 1.00 0.00 C ATOM 191 CG PHE A 11 0.821 -4.124 -2.544 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.366 -5.331 -2.853 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.889 -3.100 -3.437 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.006 -5.522 -4.105 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.529 -3.291 -4.690 1.00 0.00 C ATOM 196 CZ PHE A 11 2.074 -4.498 -4.997 1.00 0.00 C ATOM 0 H PHE A 11 0.317 -2.232 0.922 1.00 0.00 H new ATOM 0 HA PHE A 11 1.306 -4.973 0.317 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.628 -4.689 -1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.387 -2.959 -1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.312 -6.145 -2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.456 -2.141 -3.193 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.439 -6.481 -4.349 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.583 -2.478 -5.399 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.561 -4.644 -5.950 1.00 0.00 H new ATOM 206 N ILE A 12 2.351 -1.959 -0.474 1.00 0.00 N ATOM 207 CA ILE A 12 3.528 -1.188 -0.837 1.00 0.00 C ATOM 208 C ILE A 12 4.713 -1.642 0.018 1.00 0.00 C ATOM 209 O ILE A 12 5.837 -1.737 -0.472 1.00 0.00 O ATOM 210 CB ILE A 12 3.237 0.310 -0.739 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.284 0.758 -1.848 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.535 1.121 -0.736 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.053 1.106 -3.125 1.00 0.00 C ATOM 0 H ILE A 12 1.514 -1.403 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 12 3.797 -1.370 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 12 2.736 0.499 0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.565 -0.034 -2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.714 1.625 -1.514 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.300 2.183 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.146 0.827 0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.085 0.931 -1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.352 1.421 -3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.754 1.915 -2.919 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.602 0.230 -3.469 1.00 0.00 H new ATOM 225 N LEU A 13 4.420 -1.911 1.282 1.00 0.00 N ATOM 226 CA LEU A 13 5.448 -2.353 2.210 1.00 0.00 C ATOM 227 C LEU A 13 6.246 -3.494 1.576 1.00 0.00 C ATOM 228 O LEU A 13 7.424 -3.675 1.878 1.00 0.00 O ATOM 229 CB LEU A 13 4.829 -2.712 3.562 1.00 0.00 C ATOM 230 CG LEU A 13 4.279 -4.136 3.691 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.946 -4.465 5.147 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.077 -4.343 2.767 1.00 0.00 C ATOM 0 H LEU A 13 3.486 -1.832 1.685 1.00 0.00 H new ATOM 0 HA LEU A 13 6.152 -1.546 2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.583 -2.563 4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.020 -2.011 3.766 1.00 0.00 H new ATOM 0 HG LEU A 13 5.054 -4.833 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.557 -5.481 5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.848 -4.382 5.754 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.195 -3.766 5.515 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.705 -5.362 2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.289 -3.638 3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.380 -4.177 1.733 1.00 0.00 H new