USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= -0.211 (180deg=-0.254) USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= -1.44 (180deg=-2.94!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.541 1.586 0.310 1.00 0.00 N ATOM 124 CA VAL A 9 1.601 1.368 -0.780 1.00 0.00 C ATOM 125 C VAL A 9 0.893 0.032 -0.607 1.00 0.00 C ATOM 126 O VAL A 9 -0.316 -0.071 -0.811 1.00 0.00 O ATOM 127 CB VAL A 9 2.296 1.406 -2.154 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.290 1.147 -3.268 1.00 0.00 C ATOM 129 CG2 VAL A 9 2.995 2.742 -2.359 1.00 0.00 C ATOM 0 HA VAL A 9 0.873 2.179 -0.746 1.00 0.00 H new ATOM 0 HB VAL A 9 3.048 0.618 -2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.798 1.178 -4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.837 0.166 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.514 1.912 -3.243 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.481 2.752 -3.335 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.262 3.547 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.743 2.885 -1.579 1.00 0.00 H new ATOM 139 N GLY A 10 1.651 -0.986 -0.208 1.00 0.00 N ATOM 140 CA GLY A 10 1.072 -2.296 0.006 1.00 0.00 C ATOM 141 C GLY A 10 0.033 -2.266 1.104 1.00 0.00 C ATOM 142 O GLY A 10 -0.891 -3.078 1.123 1.00 0.00 O ATOM 0 H GLY A 10 2.653 -0.925 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.616 -2.650 -0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.858 -3.005 0.266 1.00 0.00 H new ATOM 146 N SER A 11 0.177 -1.306 2.011 1.00 0.00 N ATOM 147 CA SER A 11 -0.762 -1.150 3.111 1.00 0.00 C ATOM 148 C SER A 11 -2.005 -0.430 2.618 1.00 0.00 C ATOM 149 O SER A 11 -3.130 -0.845 2.893 1.00 0.00 O ATOM 150 CB SER A 11 -0.121 -0.375 4.263 1.00 0.00 C ATOM 151 OG SER A 11 0.764 -1.199 5.002 1.00 0.00 O ATOM 0 H SER A 11 0.936 -0.625 2.004 1.00 0.00 H new ATOM 0 HA SER A 11 -1.040 -2.137 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.421 0.485 3.870 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.898 0.012 4.922 1.00 0.00 H new ATOM 0 HG SER A 11 1.162 -0.680 5.732 1.00 0.00 H new ATOM 157 N ALA A 12 -1.787 0.636 1.855 1.00 0.00 N ATOM 158 CA ALA A 12 -2.883 1.400 1.286 1.00 0.00 C ATOM 159 C ALA A 12 -3.539 0.619 0.156 1.00 0.00 C ATOM 160 O ALA A 12 -4.588 1.003 -0.360 1.00 0.00 O ATOM 161 CB ALA A 12 -2.391 2.750 0.789 1.00 0.00 C ATOM 0 H ALA A 12 -0.859 0.988 1.618 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.626 1.574 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.226 3.308 0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.964 3.310 1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.630 2.600 0.023 1.00 0.00 H new ATOM 167 N LEU A 13 -2.905 -0.487 -0.218 1.00 0.00 N ATOM 168 CA LEU A 13 -3.400 -1.345 -1.277 1.00 0.00 C ATOM 169 C LEU A 13 -4.607 -2.140 -0.794 1.00 0.00 C ATOM 170 O LEU A 13 -5.568 -2.345 -1.536 1.00 0.00 O ATOM 171 CB LEU A 13 -2.271 -2.273 -1.755 1.00 0.00 C ATOM 172 CG LEU A 13 -2.399 -3.744 -1.348 1.00 0.00 C ATOM 173 CD1 LEU A 13 -3.448 -4.446 -2.199 1.00 0.00 C ATOM 174 CD2 LEU A 13 -1.054 -4.451 -1.465 1.00 0.00 C ATOM 0 H LEU A 13 -2.035 -0.810 0.206 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.724 -0.734 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.219 -2.220 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.325 -1.891 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.719 -3.785 -0.307 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.524 -5.490 -1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.413 -3.957 -2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.159 -4.394 -3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.165 -5.495 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.704 -4.399 -2.496 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.330 -3.965 -0.811 1.00 0.00 H new ATOM 186 N GLY A 14 -4.561 -2.564 0.465 1.00 0.00 N ATOM 187 CA GLY A 14 -5.666 -3.304 1.033 1.00 0.00 C ATOM 188 C GLY A 14 -6.690 -2.359 1.612 1.00 0.00 C ATOM 189 O GLY A 14 -7.877 -2.675 1.691 1.00 0.00 O ATOM 0 H GLY A 14 -3.778 -2.407 1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.128 -3.926 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.301 -3.975 1.810 1.00 0.00 H new ATOM 193 N GLY A 15 -6.215 -1.181 2.001 1.00 0.00 N ATOM 194 CA GLY A 15 -7.083 -0.174 2.556 1.00 0.00 C ATOM 195 C GLY A 15 -7.902 0.516 1.485 1.00 0.00 C ATOM 196 O GLY A 15 -9.091 0.764 1.669 1.00 0.00 O ATOM 0 H GLY A 15 -5.234 -0.909 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.751 -0.632 3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.487 0.566 3.090 1.00 0.00 H new ATOM 200 N LEU A 16 -7.268 0.807 0.350 1.00 0.00 N ATOM 201 CA LEU A 16 -7.952 1.451 -0.761 1.00 0.00 C ATOM 202 C LEU A 16 -8.803 0.432 -1.505 1.00 0.00 C ATOM 203 O LEU A 16 -9.734 0.782 -2.229 1.00 0.00 O ATOM 204 CB LEU A 16 -6.934 2.077 -1.716 1.00 0.00 C ATOM 205 CG LEU A 16 -7.512 3.087 -2.712 1.00 0.00 C ATOM 206 CD1 LEU A 16 -6.879 4.456 -2.516 1.00 0.00 C ATOM 207 CD2 LEU A 16 -7.311 2.605 -4.141 1.00 0.00 C ATOM 0 H LEU A 16 -6.283 0.606 0.179 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.597 2.238 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.163 2.573 -1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.445 1.279 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.583 3.175 -2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.303 5.159 -3.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.077 4.807 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.802 4.385 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.728 3.336 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.246 2.485 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.815 1.648 -4.276 1.00 0.00 H new ATOM 219 N LEU A 17 -8.460 -0.834 -1.307 1.00 0.00 N ATOM 220 CA LEU A 17 -9.147 -1.942 -1.930 1.00 0.00 C ATOM 221 C LEU A 17 -10.469 -2.217 -1.237 1.00 0.00 C ATOM 222 O LEU A 17 -11.370 -2.832 -1.808 1.00 0.00 O ATOM 223 CB LEU A 17 -8.251 -3.187 -1.901 1.00 0.00 C ATOM 224 CG LEU A 17 -8.942 -4.514 -2.227 1.00 0.00 C ATOM 225 CD1 LEU A 17 -9.218 -4.625 -3.720 1.00 0.00 C ATOM 226 CD2 LEU A 17 -8.089 -5.682 -1.754 1.00 0.00 C ATOM 0 H LEU A 17 -7.689 -1.116 -0.702 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.363 -1.684 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.435 -3.041 -2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.803 -3.266 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.897 -4.544 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.709 -5.575 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.865 -3.805 -4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.278 -4.574 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.592 -6.619 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.121 -5.652 -2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.942 -5.612 -0.676 1.00 0.00 H new ATOM 238 N LYS A 18 -10.567 -1.784 0.011 1.00 0.00 N ATOM 239 CA LYS A 18 -11.758 -2.012 0.793 1.00 0.00 C ATOM 240 C LYS A 18 -12.976 -1.334 0.164 1.00 0.00 C ATOM 241 O LYS A 18 -14.016 -1.966 -0.022 1.00 0.00 O ATOM 242 CB LYS A 18 -11.523 -1.572 2.254 1.00 0.00 C ATOM 243 CG LYS A 18 -12.356 -0.388 2.729 1.00 0.00 C ATOM 244 CD LYS A 18 -11.496 0.682 3.379 1.00 0.00 C ATOM 245 CE LYS A 18 -11.391 1.910 2.492 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.341 2.980 2.907 1.00 0.00 N ATOM 0 H LYS A 18 -9.831 -1.273 0.498 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.976 -3.080 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.726 -2.421 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.469 -1.323 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.893 0.041 1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.106 -0.733 3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.923 0.961 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.500 0.284 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.372 2.296 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.591 1.629 1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.145 3.847 2.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.316 2.669 2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.225 3.172 3.923 1.00 0.00 H new ATOM 260 N LYS A 19 -12.845 -0.052 -0.168 1.00 0.00 N ATOM 261 CA LYS A 19 -13.945 0.686 -0.775 1.00 0.00 C ATOM 262 C LYS A 19 -13.871 0.638 -2.300 1.00 0.00 C ATOM 263 O LYS A 19 -14.806 1.043 -2.991 1.00 0.00 O ATOM 264 CB LYS A 19 -13.955 2.133 -0.262 1.00 0.00 C ATOM 265 CG LYS A 19 -13.385 3.152 -1.234 1.00 0.00 C ATOM 266 CD LYS A 19 -11.965 2.807 -1.637 1.00 0.00 C ATOM 267 CE LYS A 19 -10.994 3.018 -0.498 1.00 0.00 C ATOM 268 NZ LYS A 19 -10.094 4.180 -0.740 1.00 0.00 N ATOM 0 H LYS A 19 -11.994 0.492 -0.028 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.882 0.210 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.981 2.413 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.387 2.179 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.014 3.199 -2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.404 4.141 -0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.922 1.768 -1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.668 3.422 -2.487 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.549 3.176 0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.395 2.118 -0.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.159 3.986 -0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.997 4.337 -1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.497 5.030 -0.297 1.00 0.00 H new ATOM 282 N ILE A 20 -12.740 0.163 -2.812 1.00 0.00 N ATOM 283 CA ILE A 20 -12.518 0.084 -4.249 1.00 0.00 C ATOM 284 C ILE A 20 -13.717 -0.528 -4.975 1.00 0.00 C ATOM 285 O ILE A 20 -13.871 -0.266 -6.186 1.00 0.00 O ATOM 286 CB ILE A 20 -11.244 -0.726 -4.571 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.726 -0.371 -5.966 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.505 -2.223 -4.460 1.00 0.00 C ATOM 289 CD1 ILE A 20 -10.092 1.001 -6.043 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.490 -1.263 -4.324 1.00 0.00 O ATOM 0 H ILE A 20 -11.960 -0.174 -2.248 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.388 1.106 -4.605 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.480 -0.464 -3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.995 -1.118 -6.275 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.552 -0.421 -6.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.591 -2.770 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.824 -2.463 -3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.287 -2.509 -5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.747 1.186 -7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.826 1.757 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.245 1.049 -5.359 1.00 0.00 H new