USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, 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 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.464 5.450 3.685 1.00 0.00 N ATOM 141 CA GLY A 8 1.580 4.762 5.001 1.00 0.00 C ATOM 142 C GLY A 8 0.612 3.575 5.028 1.00 0.00 C ATOM 143 O GLY A 8 0.932 2.512 5.519 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.602 4.418 5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.349 5.455 5.810 1.00 0.00 H new ATOM 147 N ILE A 9 -0.570 3.754 4.496 1.00 0.00 N ATOM 148 CA ILE A 9 -1.570 2.645 4.480 1.00 0.00 C ATOM 149 C ILE A 9 -1.269 1.676 3.336 1.00 0.00 C ATOM 150 O ILE A 9 -1.391 0.476 3.477 1.00 0.00 O ATOM 151 CB ILE A 9 -2.915 3.334 4.258 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.193 4.294 5.416 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.025 2.283 4.190 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.067 5.448 4.922 1.00 0.00 C ATOM 0 H ILE A 9 -0.887 4.625 4.070 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.555 2.061 5.400 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.886 3.891 3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.693 3.766 6.228 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.255 4.679 5.816 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.984 2.776 4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.828 1.599 3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.055 1.724 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.266 6.133 5.746 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.549 5.981 4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.010 5.054 4.543 1.00 0.00 H new ATOM 166 N VAL A 10 -0.878 2.183 2.201 1.00 0.00 N ATOM 167 CA VAL A 10 -0.569 1.272 1.061 1.00 0.00 C ATOM 168 C VAL A 10 0.513 0.274 1.479 1.00 0.00 C ATOM 169 O VAL A 10 0.274 -0.915 1.563 1.00 0.00 O ATOM 170 CB VAL A 10 -0.076 2.186 -0.067 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.766 1.378 -1.059 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.279 2.783 -0.800 1.00 0.00 C ATOM 0 H VAL A 10 -0.759 3.178 2.012 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.433 0.689 0.744 1.00 0.00 H new ATOM 0 HB VAL A 10 0.532 2.985 0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.114 2.032 -1.858 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.624 0.948 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.160 0.577 -1.483 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.930 3.433 -1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.884 1.980 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.881 3.362 -0.100 1.00 0.00 H new ATOM 182 N HIS A 11 1.697 0.745 1.750 1.00 0.00 N ATOM 183 CA HIS A 11 2.783 -0.184 2.170 1.00 0.00 C ATOM 184 C HIS A 11 2.247 -1.175 3.199 1.00 0.00 C ATOM 185 O HIS A 11 2.178 -2.364 2.957 1.00 0.00 O ATOM 186 CB HIS A 11 3.849 0.706 2.802 1.00 0.00 C ATOM 187 CG HIS A 11 4.873 1.083 1.766 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.192 0.664 1.844 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.787 1.839 0.623 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.841 1.167 0.778 1.00 0.00 C ATOM 191 NE2 HIS A 11 6.030 1.891 0.002 1.00 0.00 N ATOM 0 H HIS A 11 1.960 1.729 1.699 1.00 0.00 H new ATOM 0 HA HIS A 11 3.178 -0.762 1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.389 1.603 3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.329 0.183 3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.890 2.320 0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.889 1.005 0.575 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.271 2.378 -0.861 1.00 0.00 H new ATOM 199 N VAL A 12 1.861 -0.692 4.345 1.00 0.00 N ATOM 200 CA VAL A 12 1.319 -1.606 5.389 1.00 0.00 C ATOM 201 C VAL A 12 0.270 -2.520 4.758 1.00 0.00 C ATOM 202 O VAL A 12 0.215 -3.706 5.027 1.00 0.00 O ATOM 203 CB VAL A 12 0.687 -0.693 6.439 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.780 0.097 7.161 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.274 0.275 5.763 1.00 0.00 C ATOM 0 H VAL A 12 1.897 0.294 4.605 1.00 0.00 H new ATOM 0 HA VAL A 12 2.084 -2.243 5.833 1.00 0.00 H new ATOM 0 HB VAL A 12 0.143 -1.301 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.326 0.747 7.909 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.466 -0.595 7.650 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.328 0.702 6.439 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.724 0.925 6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.270 0.880 5.037 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.057 -0.286 5.253 1.00 0.00 H new ATOM 215 N GLY A 13 -0.551 -1.978 3.901 1.00 0.00 N ATOM 216 CA GLY A 13 -1.580 -2.817 3.233 1.00 0.00 C ATOM 217 C GLY A 13 -0.886 -4.017 2.596 1.00 0.00 C ATOM 218 O GLY A 13 -1.462 -5.077 2.443 1.00 0.00 O ATOM 0 H GLY A 13 -0.552 -0.993 3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.325 -3.150 3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.107 -2.238 2.475 1.00 0.00 H new ATOM 222 N LYS A 14 0.362 -3.862 2.235 1.00 0.00 N ATOM 223 CA LYS A 14 1.097 -5.001 1.624 1.00 0.00 C ATOM 224 C LYS A 14 1.454 -6.011 2.709 1.00 0.00 C ATOM 225 O LYS A 14 1.450 -7.205 2.488 1.00 0.00 O ATOM 226 CB LYS A 14 2.355 -4.387 1.011 1.00 0.00 C ATOM 227 CG LYS A 14 2.853 -5.279 -0.126 1.00 0.00 C ATOM 228 CD LYS A 14 4.231 -5.836 0.230 1.00 0.00 C ATOM 229 CE LYS A 14 5.310 -4.965 -0.403 1.00 0.00 C ATOM 230 NZ LYS A 14 6.382 -5.914 -0.814 1.00 0.00 N ATOM 0 H LYS A 14 0.898 -3.000 2.337 1.00 0.00 H new ATOM 0 HA LYS A 14 0.510 -5.528 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.139 -3.387 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.129 -4.282 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.151 -6.096 -0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.908 -4.708 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.357 -5.860 1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.323 -6.863 -0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.921 -4.415 -1.260 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.687 -4.227 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.161 -5.387 -1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.739 -6.418 0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.996 -6.600 -1.494 1.00 0.00 H new ATOM 244 N THR A 15 1.746 -5.540 3.889 1.00 0.00 N ATOM 245 CA THR A 15 2.080 -6.477 4.994 1.00 0.00 C ATOM 246 C THR A 15 0.972 -7.521 5.111 1.00 0.00 C ATOM 247 O THR A 15 1.172 -8.603 5.625 1.00 0.00 O ATOM 248 CB THR A 15 2.140 -5.610 6.252 1.00 0.00 C ATOM 249 OG1 THR A 15 3.228 -4.703 6.149 1.00 0.00 O ATOM 250 CG2 THR A 15 2.329 -6.501 7.480 1.00 0.00 C ATOM 0 H THR A 15 1.768 -4.550 4.134 1.00 0.00 H new ATOM 0 HA THR A 15 3.019 -7.006 4.833 1.00 0.00 H new ATOM 0 HB THR A 15 1.210 -5.051 6.353 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.266 -4.145 6.954 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.372 -5.882 8.376 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.492 -7.195 7.558 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.258 -7.062 7.383 1.00 0.00 H new ATOM 258 N ILE A 16 -0.197 -7.200 4.626 1.00 0.00 N ATOM 259 CA ILE A 16 -1.327 -8.170 4.692 1.00 0.00 C ATOM 260 C ILE A 16 -1.273 -9.111 3.499 1.00 0.00 C ATOM 261 O ILE A 16 -1.323 -10.306 3.652 1.00 0.00 O ATOM 262 CB ILE A 16 -2.595 -7.317 4.659 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.721 -6.544 5.973 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.815 -8.223 4.481 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.154 -5.134 5.795 1.00 0.00 C ATOM 0 H ILE A 16 -0.418 -6.307 4.186 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.289 -8.791 5.587 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.540 -6.615 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.767 -6.491 6.277 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.185 -7.065 6.766 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.719 -7.615 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.725 -8.775 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.871 -8.925 5.313 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.244 -4.584 6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.103 -5.197 5.512 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.710 -4.614 5.014 1.00 0.00 H new ATOM 277 N HIS A 17 -1.161 -8.598 2.312 1.00 0.00 N ATOM 278 CA HIS A 17 -1.094 -9.507 1.137 1.00 0.00 C ATOM 279 C HIS A 17 -0.107 -10.631 1.421 1.00 0.00 C ATOM 280 O HIS A 17 -0.420 -11.791 1.286 1.00 0.00 O ATOM 281 CB HIS A 17 -0.587 -8.648 -0.003 1.00 0.00 C ATOM 282 CG HIS A 17 -1.744 -7.966 -0.681 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.129 -8.275 -1.976 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.611 -6.991 -0.253 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.186 -7.499 -2.280 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.522 -6.698 -1.265 1.00 0.00 N ATOM 0 H HIS A 17 -1.113 -7.601 2.103 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.058 -9.960 0.907 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.115 -7.904 0.374 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.044 -9.263 -0.721 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.590 -6.523 0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.700 -7.521 -3.229 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.282 -6.018 -1.237 1.00 0.00 H new ATOM 294 N ARG A 18 1.085 -10.300 1.826 1.00 0.00 N ATOM 295 CA ARG A 18 2.068 -11.369 2.128 1.00 0.00 C ATOM 296 C ARG A 18 1.636 -12.083 3.397 1.00 0.00 C ATOM 297 O ARG A 18 1.587 -13.296 3.454 1.00 0.00 O ATOM 298 CB ARG A 18 3.403 -10.648 2.326 1.00 0.00 C ATOM 299 CG ARG A 18 4.553 -11.630 2.096 1.00 0.00 C ATOM 300 CD ARG A 18 5.786 -10.865 1.610 1.00 0.00 C ATOM 301 NE ARG A 18 6.833 -11.133 2.635 1.00 0.00 N ATOM 302 CZ ARG A 18 7.306 -10.153 3.357 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.032 -9.223 2.799 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.052 -10.104 4.636 1.00 0.00 N ATOM 0 H ARG A 18 1.417 -9.345 1.959 1.00 0.00 H new ATOM 0 HA ARG A 18 2.145 -12.117 1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.482 -9.810 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.459 -10.235 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.782 -12.161 3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.263 -12.380 1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.101 -11.209 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.581 -9.798 1.525 1.00 0.00 H new ATOM 0 HE ARG A 18 7.181 -12.082 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.230 -9.262 1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.401 -8.457 3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.484 -10.831 5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.421 -9.339 5.200 1.00 0.00 H new ATOM 318 N LEU A 19 1.288 -11.344 4.408 1.00 0.00 N ATOM 319 CA LEU A 19 0.822 -11.997 5.652 1.00 0.00 C ATOM 320 C LEU A 19 -0.368 -12.887 5.307 1.00 0.00 C ATOM 321 O LEU A 19 -0.690 -13.816 6.023 1.00 0.00 O ATOM 322 CB LEU A 19 0.399 -10.859 6.579 1.00 0.00 C ATOM 323 CG LEU A 19 -0.388 -11.428 7.760 1.00 0.00 C ATOM 324 CD1 LEU A 19 -0.075 -10.618 9.019 1.00 0.00 C ATOM 325 CD2 LEU A 19 -1.886 -11.342 7.463 1.00 0.00 C ATOM 0 H LEU A 19 1.306 -10.324 4.426 1.00 0.00 H new ATOM 0 HA LEU A 19 1.585 -12.616 6.124 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.277 -10.323 6.938 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.212 -10.140 6.034 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.105 -12.469 7.916 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.636 -11.023 9.861 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.992 -10.675 9.233 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.358 -9.577 8.862 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.448 -11.748 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.167 -10.300 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.112 -11.917 6.565 1.00 0.00 H new ATOM 337 N VAL A 20 -1.025 -12.616 4.204 1.00 0.00 N ATOM 338 CA VAL A 20 -2.192 -13.471 3.824 1.00 0.00 C ATOM 339 C VAL A 20 -1.768 -14.506 2.785 1.00 0.00 C ATOM 340 O VAL A 20 -2.045 -15.683 2.913 1.00 0.00 O ATOM 341 CB VAL A 20 -3.264 -12.506 3.288 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.352 -12.581 1.765 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.618 -12.895 3.880 1.00 0.00 C ATOM 0 H VAL A 20 -0.808 -11.854 3.561 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.585 -14.038 4.668 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.994 -11.489 3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.117 -11.890 1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.389 -12.311 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.613 -13.596 1.465 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.386 -12.218 3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.862 -13.917 3.589 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.572 -12.829 4.967 1.00 0.00 H new ATOM 353 N THR A 21 -1.088 -14.077 1.767 1.00 0.00 N ATOM 354 CA THR A 21 -0.631 -15.031 0.724 1.00 0.00 C ATOM 355 C THR A 21 0.461 -15.939 1.303 1.00 0.00 C ATOM 356 O THR A 21 0.936 -16.849 0.652 1.00 0.00 O ATOM 357 CB THR A 21 -0.082 -14.142 -0.400 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.148 -13.757 -1.256 1.00 0.00 O ATOM 359 CG2 THR A 21 0.973 -14.900 -1.210 1.00 0.00 C ATOM 0 H THR A 21 -0.827 -13.104 1.610 1.00 0.00 H new ATOM 0 HA THR A 21 -1.424 -15.686 0.363 1.00 0.00 H new ATOM 0 HB THR A 21 0.379 -13.258 0.040 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.801 -13.188 -1.974 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.354 -14.257 -2.004 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.794 -15.192 -0.555 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.524 -15.791 -1.649 1.00 0.00 H new ATOM 367 N GLY A 22 0.864 -15.696 2.523 1.00 0.00 N ATOM 368 CA GLY A 22 1.924 -16.544 3.141 1.00 0.00 C ATOM 369 C GLY A 22 1.555 -18.019 2.980 1.00 0.00 C ATOM 370 O GLY A 22 0.843 -18.529 3.831 1.00 0.00 O ATOM 371 OXT GLY A 22 1.992 -18.616 2.010 1.00 0.00 O ATOM 0 H GLY A 22 0.505 -14.948 3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.886 -16.345 2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.031 -16.298 4.197 1.00 0.00 H new