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 Set 1.1: A 11 HIS : no HD1:sc= -0.214 X(o=-0.15,f=-0.068) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -175:sc= 0.0598 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 74:sc= 0.959 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.309 5.068 3.916 1.00 0.00 N ATOM 141 CA GLY A 8 1.272 4.260 5.165 1.00 0.00 C ATOM 142 C GLY A 8 0.141 3.231 5.062 1.00 0.00 C ATOM 143 O GLY A 8 0.249 2.126 5.553 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.227 3.756 5.315 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.114 4.908 6.027 1.00 0.00 H new ATOM 147 N ILE A 9 -0.945 3.587 4.425 1.00 0.00 N ATOM 148 CA ILE A 9 -2.083 2.631 4.287 1.00 0.00 C ATOM 149 C ILE A 9 -1.877 1.730 3.068 1.00 0.00 C ATOM 150 O ILE A 9 -2.154 0.548 3.104 1.00 0.00 O ATOM 151 CB ILE A 9 -3.319 3.510 4.099 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.555 4.335 5.365 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.537 2.624 3.832 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.254 5.643 4.993 1.00 0.00 C ATOM 0 H ILE A 9 -1.092 4.500 3.994 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.175 1.975 5.153 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.164 4.180 3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.165 3.772 6.072 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.606 4.544 5.859 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.420 3.250 3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.368 2.036 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.692 1.954 4.678 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.424 6.234 5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.627 6.207 4.302 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.210 5.422 4.518 1.00 0.00 H new ATOM 166 N VAL A 10 -1.398 2.272 1.988 1.00 0.00 N ATOM 167 CA VAL A 10 -1.180 1.426 0.779 1.00 0.00 C ATOM 168 C VAL A 10 -0.148 0.337 1.083 1.00 0.00 C ATOM 169 O VAL A 10 -0.245 -0.775 0.603 1.00 0.00 O ATOM 170 CB VAL A 10 -0.662 2.380 -0.299 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.014 1.577 -1.428 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.832 3.191 -0.863 1.00 0.00 C ATOM 0 H VAL A 10 -1.149 3.256 1.886 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.092 0.922 0.459 1.00 0.00 H new ATOM 0 HB VAL A 10 0.076 3.053 0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.354 2.259 -2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.818 0.995 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.751 0.904 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.466 3.872 -1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.567 2.514 -1.298 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.297 3.765 -0.061 1.00 0.00 H new ATOM 182 N HIS A 11 0.835 0.646 1.881 1.00 0.00 N ATOM 183 CA HIS A 11 1.868 -0.374 2.219 1.00 0.00 C ATOM 184 C HIS A 11 1.305 -1.381 3.223 1.00 0.00 C ATOM 185 O HIS A 11 1.310 -2.573 2.994 1.00 0.00 O ATOM 186 CB HIS A 11 3.018 0.416 2.842 1.00 0.00 C ATOM 187 CG HIS A 11 3.779 1.129 1.760 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.164 1.123 1.703 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.363 1.875 0.685 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.528 1.843 0.626 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.469 2.324 -0.029 1.00 0.00 N ATOM 0 H HIS A 11 0.969 1.560 2.314 1.00 0.00 H new ATOM 0 HA HIS A 11 2.190 -0.940 1.345 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.631 1.135 3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.682 -0.256 3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.334 2.082 0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.552 2.011 0.328 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.471 2.898 -0.872 1.00 0.00 H new ATOM 199 N VAL A 12 0.814 -0.908 4.329 1.00 0.00 N ATOM 200 CA VAL A 12 0.247 -1.838 5.344 1.00 0.00 C ATOM 201 C VAL A 12 -0.665 -2.854 4.653 1.00 0.00 C ATOM 202 O VAL A 12 -0.838 -3.967 5.110 1.00 0.00 O ATOM 203 CB VAL A 12 -0.552 -0.941 6.288 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.397 0.013 7.015 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.558 -0.137 5.479 1.00 0.00 C ATOM 0 H VAL A 12 0.779 0.081 4.576 1.00 0.00 H new ATOM 0 HA VAL A 12 1.010 -2.405 5.877 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.076 -1.555 7.021 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.175 0.652 7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.122 -0.563 7.590 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.921 0.631 6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.132 0.505 6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.030 0.477 4.749 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.234 -0.817 4.960 1.00 0.00 H new ATOM 215 N GLY A 13 -1.245 -2.474 3.547 1.00 0.00 N ATOM 216 CA GLY A 13 -2.145 -3.407 2.815 1.00 0.00 C ATOM 217 C GLY A 13 -1.314 -4.469 2.095 1.00 0.00 C ATOM 218 O GLY A 13 -1.735 -5.599 1.944 1.00 0.00 O ATOM 0 H GLY A 13 -1.133 -1.555 3.119 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.835 -3.883 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.749 -2.855 2.095 1.00 0.00 H new ATOM 222 N LYS A 14 -0.136 -4.125 1.648 1.00 0.00 N ATOM 223 CA LYS A 14 0.706 -5.132 0.941 1.00 0.00 C ATOM 224 C LYS A 14 1.358 -6.065 1.947 1.00 0.00 C ATOM 225 O LYS A 14 1.345 -7.270 1.797 1.00 0.00 O ATOM 226 CB LYS A 14 1.759 -4.325 0.167 1.00 0.00 C ATOM 227 CG LYS A 14 3.020 -4.094 1.013 1.00 0.00 C ATOM 228 CD LYS A 14 4.105 -3.453 0.146 1.00 0.00 C ATOM 229 CE LYS A 14 4.383 -2.033 0.643 1.00 0.00 C ATOM 230 NZ LYS A 14 5.758 -1.720 0.161 1.00 0.00 N ATOM 0 H LYS A 14 0.277 -3.197 1.741 1.00 0.00 H new ATOM 0 HA LYS A 14 0.120 -5.757 0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.025 -4.854 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.338 -3.365 -0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.789 -3.449 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.376 -5.040 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.017 -4.049 0.186 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.786 -3.429 -0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.655 -1.326 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.323 -1.976 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.054 -0.795 0.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.417 -2.454 0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.763 -1.692 -0.879 1.00 0.00 H new ATOM 244 N THR A 15 1.926 -5.514 2.970 1.00 0.00 N ATOM 245 CA THR A 15 2.578 -6.370 3.987 1.00 0.00 C ATOM 246 C THR A 15 1.585 -7.426 4.474 1.00 0.00 C ATOM 247 O THR A 15 1.960 -8.439 5.029 1.00 0.00 O ATOM 248 CB THR A 15 2.966 -5.423 5.124 1.00 0.00 C ATOM 249 OG1 THR A 15 4.023 -4.577 4.694 1.00 0.00 O ATOM 250 CG2 THR A 15 3.422 -6.239 6.334 1.00 0.00 C ATOM 0 H THR A 15 1.968 -4.511 3.148 1.00 0.00 H new ATOM 0 HA THR A 15 3.448 -6.897 3.597 1.00 0.00 H new ATOM 0 HB THR A 15 2.105 -4.815 5.402 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.271 -3.969 5.421 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.699 -5.565 7.144 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.610 -6.887 6.663 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.283 -6.848 6.059 1.00 0.00 H new ATOM 258 N ILE A 16 0.315 -7.199 4.259 1.00 0.00 N ATOM 259 CA ILE A 16 -0.705 -8.193 4.699 1.00 0.00 C ATOM 260 C ILE A 16 -0.885 -9.262 3.631 1.00 0.00 C ATOM 261 O ILE A 16 -0.872 -10.428 3.920 1.00 0.00 O ATOM 262 CB ILE A 16 -1.993 -7.393 4.892 1.00 0.00 C ATOM 263 CG1 ILE A 16 -1.821 -6.427 6.066 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.149 -8.350 5.186 1.00 0.00 C ATOM 265 CD1 ILE A 16 -2.864 -5.313 5.966 1.00 0.00 C ATOM 0 H ILE A 16 -0.058 -6.369 3.798 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.414 -8.706 5.615 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.210 -6.829 3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.933 -6.961 7.010 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.817 -6.002 6.057 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.068 -7.780 5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.272 -9.040 4.351 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.933 -8.914 6.093 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.742 -4.624 6.802 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.731 -4.773 5.029 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.864 -5.747 5.996 1.00 0.00 H new ATOM 277 N HIS A 17 -1.040 -8.887 2.400 1.00 0.00 N ATOM 278 CA HIS A 17 -1.202 -9.928 1.353 1.00 0.00 C ATOM 279 C HIS A 17 -0.128 -10.994 1.525 1.00 0.00 C ATOM 280 O HIS A 17 -0.402 -12.174 1.508 1.00 0.00 O ATOM 281 CB HIS A 17 -1.002 -9.203 0.038 1.00 0.00 C ATOM 282 CG HIS A 17 -2.223 -8.384 -0.285 1.00 0.00 C ATOM 283 ND1 HIS A 17 -3.499 -8.922 -0.260 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.375 -7.067 -0.641 1.00 0.00 C ATOM 285 CE1 HIS A 17 -4.358 -7.940 -0.594 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.726 -6.789 -0.836 1.00 0.00 N ATOM 0 H HIS A 17 -1.062 -7.921 2.073 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.173 -10.420 1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.126 -8.558 0.098 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.814 -9.922 -0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.570 -6.355 -0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.428 -8.068 -0.658 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.143 -5.898 -1.106 1.00 0.00 H new ATOM 294 N ARG A 18 1.097 -10.587 1.697 1.00 0.00 N ATOM 295 CA ARG A 18 2.177 -11.587 1.882 1.00 0.00 C ATOM 296 C ARG A 18 2.058 -12.185 3.274 1.00 0.00 C ATOM 297 O ARG A 18 2.133 -13.384 3.457 1.00 0.00 O ATOM 298 CB ARG A 18 3.483 -10.808 1.726 1.00 0.00 C ATOM 299 CG ARG A 18 4.601 -11.758 1.295 1.00 0.00 C ATOM 300 CD ARG A 18 5.486 -11.068 0.255 1.00 0.00 C ATOM 301 NE ARG A 18 6.758 -10.770 0.969 1.00 0.00 N ATOM 302 CZ ARG A 18 6.774 -9.894 1.936 1.00 0.00 C ATOM 303 NH1 ARG A 18 6.878 -8.622 1.665 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.684 -10.291 3.177 1.00 0.00 N ATOM 0 H ARG A 18 1.394 -9.611 1.717 1.00 0.00 H new ATOM 0 HA ARG A 18 2.127 -12.408 1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.360 -10.017 0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.745 -10.326 2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.198 -12.050 2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.176 -12.671 0.878 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.659 -11.713 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.020 -10.156 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 18 7.617 -11.251 0.702 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.947 -8.311 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.890 -7.939 2.422 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.601 -11.285 3.390 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.696 -9.607 3.933 1.00 0.00 H new ATOM 318 N LEU A 19 1.843 -11.361 4.256 1.00 0.00 N ATOM 319 CA LEU A 19 1.684 -11.893 5.628 1.00 0.00 C ATOM 320 C LEU A 19 0.430 -12.763 5.671 1.00 0.00 C ATOM 321 O LEU A 19 0.234 -13.543 6.580 1.00 0.00 O ATOM 322 CB LEU A 19 1.523 -10.663 6.522 1.00 0.00 C ATOM 323 CG LEU A 19 1.169 -11.107 7.943 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.025 -10.335 8.947 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.310 -10.823 8.210 1.00 0.00 C ATOM 0 H LEU A 19 1.771 -10.347 4.167 1.00 0.00 H new ATOM 0 HA LEU A 19 2.527 -12.504 5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.446 -10.083 6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.742 -10.013 6.127 1.00 0.00 H new ATOM 0 HG LEU A 19 1.360 -12.175 8.049 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.773 -10.651 9.959 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.079 -10.535 8.756 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.834 -9.267 8.842 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.564 -11.139 9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.500 -9.755 8.104 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.921 -11.373 7.494 1.00 0.00 H new ATOM 337 N VAL A 20 -0.430 -12.633 4.688 1.00 0.00 N ATOM 338 CA VAL A 20 -1.674 -13.461 4.690 1.00 0.00 C ATOM 339 C VAL A 20 -1.574 -14.583 3.651 1.00 0.00 C ATOM 340 O VAL A 20 -2.012 -15.694 3.877 1.00 0.00 O ATOM 341 CB VAL A 20 -2.815 -12.482 4.379 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.168 -12.526 2.897 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.048 -12.867 5.201 1.00 0.00 C ATOM 0 H VAL A 20 -0.326 -11.999 3.896 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.841 -13.959 5.645 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.492 -11.473 4.635 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.979 -11.826 2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.294 -12.250 2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.484 -13.534 2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.861 -12.174 4.983 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.356 -13.880 4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.806 -12.821 6.263 1.00 0.00 H new ATOM 353 N THR A 21 -1.000 -14.301 2.520 1.00 0.00 N ATOM 354 CA THR A 21 -0.868 -15.350 1.469 1.00 0.00 C ATOM 355 C THR A 21 0.027 -16.487 1.968 1.00 0.00 C ATOM 356 O THR A 21 0.136 -17.523 1.343 1.00 0.00 O ATOM 357 CB THR A 21 -0.220 -14.638 0.280 1.00 0.00 C ATOM 358 OG1 THR A 21 -1.108 -13.647 -0.218 1.00 0.00 O ATOM 359 CG2 THR A 21 0.085 -15.654 -0.822 1.00 0.00 C ATOM 0 H THR A 21 -0.615 -13.389 2.274 1.00 0.00 H new ATOM 0 HA THR A 21 -1.827 -15.795 1.204 1.00 0.00 H new ATOM 0 HB THR A 21 0.708 -14.166 0.601 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.127 -12.886 0.399 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.547 -15.145 -1.668 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.767 -16.413 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.841 -16.129 -1.145 1.00 0.00 H new ATOM 367 N GLY A 22 0.671 -16.303 3.089 1.00 0.00 N ATOM 368 CA GLY A 22 1.557 -17.375 3.624 1.00 0.00 C ATOM 369 C GLY A 22 0.704 -18.535 4.140 1.00 0.00 C ATOM 370 O GLY A 22 -0.503 -18.371 4.209 1.00 0.00 O ATOM 371 OXT GLY A 22 1.272 -19.566 4.458 1.00 0.00 O ATOM 0 H GLY A 22 0.622 -15.457 3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.232 -17.726 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.177 -16.980 4.429 1.00 0.00 H new