USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.0426 (180deg=-0.522) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.451 X(o=-0.45,f=0.037) USER MOD Single : A 21 THR OG1 : rot 66:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.510 5.580 3.652 1.00 0.00 N ATOM 141 CA GLY A 8 1.570 4.946 4.998 1.00 0.00 C ATOM 142 C GLY A 8 0.551 3.803 5.056 1.00 0.00 C ATOM 143 O GLY A 8 0.792 2.772 5.653 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.573 4.566 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.354 5.683 5.771 1.00 0.00 H new ATOM 147 N ILE A 9 -0.586 3.979 4.437 1.00 0.00 N ATOM 148 CA ILE A 9 -1.626 2.910 4.445 1.00 0.00 C ATOM 149 C ILE A 9 -1.367 1.911 3.314 1.00 0.00 C ATOM 150 O ILE A 9 -1.478 0.715 3.490 1.00 0.00 O ATOM 151 CB ILE A 9 -2.947 3.644 4.211 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.284 4.497 5.437 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.064 2.626 3.979 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.209 5.640 5.020 1.00 0.00 C ATOM 0 H ILE A 9 -0.840 4.823 3.923 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.629 2.345 5.377 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.852 4.287 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.765 3.884 6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.371 4.896 5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.005 3.150 3.812 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.827 2.019 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.157 1.982 4.854 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.451 6.249 5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.710 6.257 4.273 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.127 5.230 4.598 1.00 0.00 H new ATOM 166 N VAL A 10 -1.030 2.394 2.153 1.00 0.00 N ATOM 167 CA VAL A 10 -0.771 1.466 1.013 1.00 0.00 C ATOM 168 C VAL A 10 0.325 0.463 1.386 1.00 0.00 C ATOM 169 O VAL A 10 0.224 -0.713 1.100 1.00 0.00 O ATOM 170 CB VAL A 10 -0.322 2.363 -0.144 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.414 1.526 -1.194 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.550 3.011 -0.788 1.00 0.00 C ATOM 0 H VAL A 10 -0.922 3.386 1.942 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.653 0.883 0.747 1.00 0.00 H new ATOM 0 HB VAL A 10 0.347 3.134 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.731 2.169 -2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.288 1.059 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.253 0.753 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.234 3.650 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.215 2.234 -1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.077 3.610 -0.045 1.00 0.00 H new ATOM 182 N HIS A 11 1.369 0.913 2.026 1.00 0.00 N ATOM 183 CA HIS A 11 2.458 -0.026 2.417 1.00 0.00 C ATOM 184 C HIS A 11 1.946 -1.003 3.474 1.00 0.00 C ATOM 185 O HIS A 11 1.977 -2.205 3.296 1.00 0.00 O ATOM 186 CB HIS A 11 3.559 0.856 3.000 1.00 0.00 C ATOM 187 CG HIS A 11 4.461 1.333 1.894 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.770 0.896 1.768 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.256 2.210 0.857 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.299 1.505 0.691 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.418 2.317 0.098 1.00 0.00 N ATOM 0 H HIS A 11 1.515 1.886 2.294 1.00 0.00 H new ATOM 0 HA HIS A 11 2.816 -0.617 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.120 1.708 3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.135 0.297 3.737 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.334 2.736 0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.312 1.356 0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.565 2.891 -0.732 1.00 0.00 H new ATOM 199 N VAL A 12 1.470 -0.491 4.572 1.00 0.00 N ATOM 200 CA VAL A 12 0.945 -1.381 5.645 1.00 0.00 C ATOM 201 C VAL A 12 -0.062 -2.363 5.043 1.00 0.00 C ATOM 202 O VAL A 12 -0.066 -3.541 5.356 1.00 0.00 O ATOM 203 CB VAL A 12 0.267 -0.442 6.646 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.318 0.452 7.305 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.751 0.426 5.923 1.00 0.00 C ATOM 0 H VAL A 12 1.421 0.508 4.774 1.00 0.00 H new ATOM 0 HA VAL A 12 1.725 -1.974 6.124 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.237 -1.035 7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.833 1.120 8.017 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.047 -0.168 7.827 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.824 1.042 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.233 1.094 6.637 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.248 1.016 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -0.209 5.455 1.00 0.00 H new ATOM 215 N GLY A 13 -0.904 -1.891 4.164 1.00 0.00 N ATOM 216 CA GLY A 13 -1.895 -2.798 3.526 1.00 0.00 C ATOM 217 C GLY A 13 -1.138 -3.909 2.806 1.00 0.00 C ATOM 218 O GLY A 13 -1.646 -4.996 2.603 1.00 0.00 O ATOM 0 H GLY A 13 -0.947 -0.918 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.562 -3.219 4.278 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.517 -2.245 2.822 1.00 0.00 H new ATOM 222 N LYS A 14 0.083 -3.647 2.425 1.00 0.00 N ATOM 223 CA LYS A 14 0.880 -4.689 1.728 1.00 0.00 C ATOM 224 C LYS A 14 1.406 -5.697 2.745 1.00 0.00 C ATOM 225 O LYS A 14 1.408 -6.889 2.511 1.00 0.00 O ATOM 226 CB LYS A 14 2.032 -3.937 1.061 1.00 0.00 C ATOM 227 CG LYS A 14 2.558 -4.753 -0.119 1.00 0.00 C ATOM 228 CD LYS A 14 4.085 -4.800 -0.062 1.00 0.00 C ATOM 229 CE LYS A 14 4.659 -4.210 -1.352 1.00 0.00 C ATOM 230 NZ LYS A 14 4.246 -5.159 -2.423 1.00 0.00 N ATOM 0 H LYS A 14 0.560 -2.757 2.567 1.00 0.00 H new ATOM 0 HA LYS A 14 0.293 -5.245 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.692 -2.960 0.718 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.831 -3.762 1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.150 -5.763 -0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.232 -4.307 -1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.445 -4.238 0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.424 -5.828 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.268 -3.210 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.744 -4.123 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.979 -5.191 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.121 -6.108 -2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.349 -4.841 -2.841 1.00 0.00 H new ATOM 244 N THR A 15 1.833 -5.229 3.881 1.00 0.00 N ATOM 245 CA THR A 15 2.336 -6.167 4.919 1.00 0.00 C ATOM 246 C THR A 15 1.327 -7.303 5.090 1.00 0.00 C ATOM 247 O THR A 15 1.664 -8.391 5.511 1.00 0.00 O ATOM 248 CB THR A 15 2.434 -5.334 6.198 1.00 0.00 C ATOM 249 OG1 THR A 15 3.372 -4.283 6.004 1.00 0.00 O ATOM 250 CG2 THR A 15 2.891 -6.224 7.355 1.00 0.00 C ATOM 0 H THR A 15 1.856 -4.242 4.136 1.00 0.00 H new ATOM 0 HA THR A 15 3.297 -6.612 4.662 1.00 0.00 H new ATOM 0 HB THR A 15 1.458 -4.911 6.434 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.436 -3.746 6.822 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.961 -5.629 8.266 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.171 -7.029 7.501 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.868 -6.649 7.124 1.00 0.00 H new ATOM 258 N ILE A 16 0.089 -7.055 4.751 1.00 0.00 N ATOM 259 CA ILE A 16 -0.947 -8.120 4.880 1.00 0.00 C ATOM 260 C ILE A 16 -0.968 -8.987 3.631 1.00 0.00 C ATOM 261 O ILE A 16 -1.119 -10.178 3.714 1.00 0.00 O ATOM 262 CB ILE A 16 -2.273 -7.378 5.050 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.355 -6.803 6.467 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.433 -8.349 4.827 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.263 -5.277 6.406 1.00 0.00 C ATOM 0 H ILE A 16 -0.248 -6.162 4.391 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.750 -8.784 5.721 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.333 -6.568 4.323 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.291 -7.103 6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.547 -7.202 7.080 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.378 -7.820 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.374 -8.761 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.374 -9.159 5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.321 -4.868 7.415 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.316 -4.987 5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.086 -4.886 5.808 1.00 0.00 H new ATOM 277 N HIS A 17 -0.813 -8.418 2.475 1.00 0.00 N ATOM 278 CA HIS A 17 -0.823 -9.262 1.250 1.00 0.00 C ATOM 279 C HIS A 17 0.062 -10.484 1.465 1.00 0.00 C ATOM 280 O HIS A 17 -0.291 -11.587 1.111 1.00 0.00 O ATOM 281 CB HIS A 17 -0.238 -8.388 0.161 1.00 0.00 C ATOM 282 CG HIS A 17 -1.291 -7.449 -0.360 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.431 -7.170 -1.710 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.263 -6.718 0.277 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.455 -6.305 -1.842 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.997 -5.996 -0.661 1.00 0.00 N ATOM 0 H HIS A 17 -0.681 -7.418 2.322 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.823 -9.614 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.607 -7.821 0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.143 -9.008 -0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.433 -6.705 1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.796 -5.910 -2.787 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.780 -5.367 -0.484 1.00 0.00 H new ATOM 294 N ARG A 18 1.210 -10.300 2.051 1.00 0.00 N ATOM 295 CA ARG A 18 2.096 -11.466 2.296 1.00 0.00 C ATOM 296 C ARG A 18 1.522 -12.276 3.444 1.00 0.00 C ATOM 297 O ARG A 18 1.337 -13.473 3.347 1.00 0.00 O ATOM 298 CB ARG A 18 3.457 -10.879 2.669 1.00 0.00 C ATOM 299 CG ARG A 18 4.529 -11.963 2.550 1.00 0.00 C ATOM 300 CD ARG A 18 5.237 -12.124 3.897 1.00 0.00 C ATOM 301 NE ARG A 18 6.540 -11.422 3.732 1.00 0.00 N ATOM 302 CZ ARG A 18 7.465 -11.935 2.968 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.265 -12.853 3.439 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.590 -11.531 1.733 1.00 0.00 N ATOM 0 H ARG A 18 1.570 -9.400 2.368 1.00 0.00 H new ATOM 0 HA ARG A 18 2.183 -12.124 1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.696 -10.042 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.430 -10.489 3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.076 -12.908 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.249 -11.695 1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.652 -11.686 4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.383 -13.176 4.143 1.00 0.00 H new ATOM 0 HE ARG A 18 6.709 -10.540 4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.167 -13.169 4.404 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.988 -13.254 2.842 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.965 -10.814 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.313 -11.932 1.136 1.00 0.00 H new ATOM 318 N LEU A 19 1.210 -11.626 4.524 1.00 0.00 N ATOM 319 CA LEU A 19 0.614 -12.356 5.664 1.00 0.00 C ATOM 320 C LEU A 19 -0.701 -12.982 5.205 1.00 0.00 C ATOM 321 O LEU A 19 -1.233 -13.870 5.841 1.00 0.00 O ATOM 322 CB LEU A 19 0.369 -11.295 6.737 1.00 0.00 C ATOM 323 CG LEU A 19 0.459 -11.939 8.121 1.00 0.00 C ATOM 324 CD1 LEU A 19 -0.591 -13.046 8.236 1.00 0.00 C ATOM 325 CD2 LEU A 19 1.854 -12.540 8.311 1.00 0.00 C ATOM 0 H LEU A 19 1.342 -10.624 4.665 1.00 0.00 H new ATOM 0 HA LEU A 19 1.250 -13.156 6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.105 -10.496 6.648 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.613 -10.842 6.598 1.00 0.00 H new ATOM 0 HG LEU A 19 0.279 -11.185 8.887 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.528 -13.506 9.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.585 -12.621 8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.409 -13.801 7.471 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.921 -13.000 9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.032 -13.295 7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.604 -11.753 8.226 1.00 0.00 H new ATOM 337 N VAL A 20 -1.235 -12.520 4.099 1.00 0.00 N ATOM 338 CA VAL A 20 -2.524 -13.101 3.613 1.00 0.00 C ATOM 339 C VAL A 20 -2.277 -14.052 2.438 1.00 0.00 C ATOM 340 O VAL A 20 -2.912 -15.079 2.311 1.00 0.00 O ATOM 341 CB VAL A 20 -3.389 -11.894 3.217 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.335 -11.666 1.710 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.839 -12.160 3.629 1.00 0.00 C ATOM 0 H VAL A 20 -0.841 -11.778 3.521 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.024 -13.702 4.373 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.007 -11.007 3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.954 -10.807 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.305 -11.476 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.708 -12.551 1.195 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.459 -11.307 3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.203 -13.054 3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.889 -12.309 4.708 1.00 0.00 H new ATOM 353 N THR A 21 -1.357 -13.717 1.582 1.00 0.00 N ATOM 354 CA THR A 21 -1.064 -14.600 0.418 1.00 0.00 C ATOM 355 C THR A 21 -0.541 -15.956 0.901 1.00 0.00 C ATOM 356 O THR A 21 -0.413 -16.890 0.135 1.00 0.00 O ATOM 357 CB THR A 21 0.013 -13.862 -0.379 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.547 -12.690 -0.956 1.00 0.00 O ATOM 359 CG2 THR A 21 0.546 -14.773 -1.485 1.00 0.00 C ATOM 0 H THR A 21 -0.793 -12.869 1.636 1.00 0.00 H new ATOM 0 HA THR A 21 -1.951 -14.798 -0.183 1.00 0.00 H new ATOM 0 HB THR A 21 0.831 -13.585 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.803 -12.066 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.313 -14.246 -2.052 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.975 -15.671 -1.041 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.270 -15.052 -2.151 1.00 0.00 H new ATOM 367 N GLY A 22 -0.240 -16.072 2.167 1.00 0.00 N ATOM 368 CA GLY A 22 0.274 -17.368 2.694 1.00 0.00 C ATOM 369 C GLY A 22 1.068 -17.119 3.977 1.00 0.00 C ATOM 370 O GLY A 22 0.738 -16.179 4.681 1.00 0.00 O ATOM 371 OXT GLY A 22 1.992 -17.873 4.234 1.00 0.00 O ATOM 0 H GLY A 22 -0.328 -15.326 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.556 -18.046 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.908 -17.850 1.949 1.00 0.00 H new