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+ -165:sc= 0.929 (180deg=0.573) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -1.84! (180deg=-1.95!) USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.807 2.084 0.881 1.00 0.00 N ATOM 124 CA VAL A 9 1.796 2.138 -0.166 1.00 0.00 C ATOM 125 C VAL A 9 0.920 0.892 -0.115 1.00 0.00 C ATOM 126 O VAL A 9 -0.270 0.942 -0.425 1.00 0.00 O ATOM 127 CB VAL A 9 2.424 2.262 -1.568 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.341 2.296 -2.638 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.301 3.502 -1.649 1.00 0.00 C ATOM 0 HA VAL A 9 1.191 3.027 0.015 1.00 0.00 H new ATOM 0 HB VAL A 9 3.050 1.388 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.803 2.384 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.756 1.377 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.687 3.151 -2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.737 3.575 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.698 4.388 -1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.098 3.433 -0.909 1.00 0.00 H new ATOM 139 N GLY A 10 1.517 -0.223 0.298 1.00 0.00 N ATOM 140 CA GLY A 10 0.776 -1.463 0.403 1.00 0.00 C ATOM 141 C GLY A 10 -0.330 -1.364 1.432 1.00 0.00 C ATOM 142 O GLY A 10 -1.345 -2.053 1.335 1.00 0.00 O ATOM 0 H GLY A 10 2.500 -0.287 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.350 -1.716 -0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.455 -2.272 0.674 1.00 0.00 H new ATOM 146 N SER A 11 -0.133 -0.490 2.416 1.00 0.00 N ATOM 147 CA SER A 11 -1.122 -0.288 3.465 1.00 0.00 C ATOM 148 C SER A 11 -2.331 0.450 2.909 1.00 0.00 C ATOM 149 O SER A 11 -3.473 0.037 3.113 1.00 0.00 O ATOM 150 CB SER A 11 -0.519 0.496 4.633 1.00 0.00 C ATOM 151 OG SER A 11 0.250 -0.349 5.472 1.00 0.00 O ATOM 0 H SER A 11 0.703 0.088 2.507 1.00 0.00 H new ATOM 0 HA SER A 11 -1.439 -1.264 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.108 1.301 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.316 0.961 5.213 1.00 0.00 H new ATOM 0 HG SER A 11 0.626 0.176 6.209 1.00 0.00 H new ATOM 157 N ALA A 12 -2.070 1.531 2.180 1.00 0.00 N ATOM 158 CA ALA A 12 -3.135 2.311 1.569 1.00 0.00 C ATOM 159 C ALA A 12 -3.738 1.546 0.401 1.00 0.00 C ATOM 160 O ALA A 12 -4.819 1.870 -0.091 1.00 0.00 O ATOM 161 CB ALA A 12 -2.613 3.665 1.112 1.00 0.00 C ATOM 0 H ALA A 12 -1.130 1.884 2.000 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.913 2.482 2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.425 4.233 0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.222 4.213 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.818 3.520 0.381 1.00 0.00 H new ATOM 167 N LEU A 13 -3.018 0.520 -0.024 1.00 0.00 N ATOM 168 CA LEU A 13 -3.436 -0.331 -1.123 1.00 0.00 C ATOM 169 C LEU A 13 -4.574 -1.250 -0.699 1.00 0.00 C ATOM 170 O LEU A 13 -5.417 -1.628 -1.513 1.00 0.00 O ATOM 171 CB LEU A 13 -2.246 -1.145 -1.608 1.00 0.00 C ATOM 172 CG LEU A 13 -1.480 -0.536 -2.783 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.278 -1.396 -3.139 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.396 -0.370 -3.987 1.00 0.00 C ATOM 0 H LEU A 13 -2.123 0.254 0.387 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.803 0.296 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.555 -1.282 -0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.597 -2.136 -1.897 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.120 0.449 -2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.255 -0.947 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.389 -1.463 -2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.615 -2.395 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.835 0.065 -4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.786 -1.343 -4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.225 0.288 -3.726 1.00 0.00 H new ATOM 186 N GLY A 14 -4.607 -1.587 0.585 1.00 0.00 N ATOM 187 CA GLY A 14 -5.661 -2.436 1.098 1.00 0.00 C ATOM 188 C GLY A 14 -6.855 -1.611 1.512 1.00 0.00 C ATOM 189 O GLY A 14 -7.980 -2.106 1.574 1.00 0.00 O ATOM 0 H GLY A 14 -3.922 -1.287 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.957 -3.157 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.293 -3.006 1.951 1.00 0.00 H new ATOM 193 N GLY A 15 -6.599 -0.335 1.783 1.00 0.00 N ATOM 194 CA GLY A 15 -7.653 0.568 2.176 1.00 0.00 C ATOM 195 C GLY A 15 -8.555 0.920 1.012 1.00 0.00 C ATOM 196 O GLY A 15 -9.776 0.950 1.153 1.00 0.00 O ATOM 0 H GLY A 15 -5.672 0.087 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.245 0.112 2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.217 1.479 2.586 1.00 0.00 H new ATOM 200 N LEU A 16 -7.954 1.164 -0.151 1.00 0.00 N ATOM 201 CA LEU A 16 -8.715 1.488 -1.347 1.00 0.00 C ATOM 202 C LEU A 16 -9.321 0.219 -1.931 1.00 0.00 C ATOM 203 O LEU A 16 -10.296 0.259 -2.682 1.00 0.00 O ATOM 204 CB LEU A 16 -7.813 2.159 -2.385 1.00 0.00 C ATOM 205 CG LEU A 16 -7.770 3.689 -2.314 1.00 0.00 C ATOM 206 CD1 LEU A 16 -6.368 4.171 -1.972 1.00 0.00 C ATOM 207 CD2 LEU A 16 -8.238 4.299 -3.628 1.00 0.00 C ATOM 0 H LEU A 16 -6.943 1.143 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.514 2.179 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.799 1.776 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.149 1.866 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.447 4.014 -1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.359 5.260 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.069 3.765 -1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.670 3.834 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.200 5.386 -3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.588 3.965 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.261 3.984 -3.831 1.00 0.00 H new ATOM 219 N LEU A 17 -8.719 -0.907 -1.566 1.00 0.00 N ATOM 220 CA LEU A 17 -9.147 -2.210 -2.020 1.00 0.00 C ATOM 221 C LEU A 17 -10.395 -2.658 -1.280 1.00 0.00 C ATOM 222 O LEU A 17 -11.138 -3.519 -1.749 1.00 0.00 O ATOM 223 CB LEU A 17 -8.015 -3.226 -1.824 1.00 0.00 C ATOM 224 CG LEU A 17 -8.395 -4.693 -2.048 1.00 0.00 C ATOM 225 CD1 LEU A 17 -8.460 -5.011 -3.534 1.00 0.00 C ATOM 226 CD2 LEU A 17 -7.402 -5.609 -1.348 1.00 0.00 C ATOM 0 H LEU A 17 -7.914 -0.933 -0.941 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.390 -2.147 -3.081 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.202 -2.972 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.628 -3.120 -0.811 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.384 -4.862 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.731 -6.058 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.209 -4.377 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.487 -4.826 -3.989 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.685 -6.648 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.403 -5.436 -1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.406 -5.400 -0.278 1.00 0.00 H new ATOM 238 N LYS A 18 -10.604 -2.087 -0.104 1.00 0.00 N ATOM 239 CA LYS A 18 -11.735 -2.447 0.714 1.00 0.00 C ATOM 240 C LYS A 18 -13.052 -2.132 0.003 1.00 0.00 C ATOM 241 O LYS A 18 -13.938 -2.982 -0.077 1.00 0.00 O ATOM 242 CB LYS A 18 -11.628 -1.759 2.091 1.00 0.00 C ATOM 243 CG LYS A 18 -12.719 -0.744 2.406 1.00 0.00 C ATOM 244 CD LYS A 18 -12.140 0.586 2.857 1.00 0.00 C ATOM 245 CE LYS A 18 -12.295 1.642 1.777 1.00 0.00 C ATOM 246 NZ LYS A 18 -11.381 2.799 1.993 1.00 0.00 N ATOM 0 H LYS A 18 -10.000 -1.371 0.300 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.726 -3.524 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.638 -2.528 2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.662 -1.258 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.338 -0.590 1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.370 -1.140 3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.642 0.915 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.085 0.463 3.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.093 1.197 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.327 1.993 1.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.685 3.597 1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.408 3.081 2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.411 2.527 1.736 1.00 0.00 H new ATOM 260 N LYS A 19 -13.176 -0.911 -0.513 1.00 0.00 N ATOM 261 CA LYS A 19 -14.387 -0.504 -1.212 1.00 0.00 C ATOM 262 C LYS A 19 -14.276 -0.762 -2.713 1.00 0.00 C ATOM 263 O LYS A 19 -15.254 -0.635 -3.451 1.00 0.00 O ATOM 264 CB LYS A 19 -14.691 0.973 -0.919 1.00 0.00 C ATOM 265 CG LYS A 19 -14.311 1.932 -2.034 1.00 0.00 C ATOM 266 CD LYS A 19 -12.849 1.802 -2.414 1.00 0.00 C ATOM 267 CE LYS A 19 -11.939 2.352 -1.339 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.181 3.545 -1.807 1.00 0.00 N ATOM 0 H LYS A 19 -12.455 -0.191 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.217 -1.107 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.757 1.077 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.163 1.265 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.932 1.738 -2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.515 2.955 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.611 0.753 -2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.668 2.331 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.532 2.619 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.239 1.578 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.814 4.067 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.387 3.239 -2.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.811 4.163 -2.357 1.00 0.00 H new ATOM 282 N ILE A 20 -13.069 -1.098 -3.159 1.00 0.00 N ATOM 283 CA ILE A 20 -12.814 -1.346 -4.569 1.00 0.00 C ATOM 284 C ILE A 20 -13.841 -2.306 -5.168 1.00 0.00 C ATOM 285 O ILE A 20 -14.004 -2.300 -6.407 1.00 0.00 O ATOM 286 CB ILE A 20 -11.390 -1.901 -4.790 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.948 -1.666 -6.235 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.323 -3.383 -4.443 1.00 0.00 C ATOM 289 CD1 ILE A 20 -9.453 -1.490 -6.390 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.471 -3.056 -4.393 1.00 0.00 O ATOM 0 H ILE A 20 -12.251 -1.204 -2.559 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.902 -0.387 -5.079 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.708 -1.369 -4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.272 -2.508 -6.847 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.452 -0.780 -6.621 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.310 -3.750 -4.607 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.595 -3.524 -3.397 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.016 -3.937 -5.076 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.213 -1.328 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.125 -0.630 -5.806 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.943 -2.385 -6.035 1.00 0.00 H new