USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 131 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 134 CYS SG : rot 180:sc= -0.366 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 130 LYS NZ :NH3+ 167:sc= 0.542 (180deg=0.484) USER MOD Single : A 132 MET CE :methyl -172:sc= 0 (180deg=-0.0187) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 10.776 -6.201 9.792 1.00 0.00 N ATOM 225 CA LYS A 122 10.642 -5.723 11.164 1.00 0.00 C ATOM 226 C LYS A 122 11.950 -5.910 11.927 1.00 0.00 C ATOM 227 O LYS A 122 12.562 -6.978 11.881 1.00 0.00 O ATOM 228 CB LYS A 122 9.530 -6.516 11.857 1.00 0.00 C ATOM 229 CG LYS A 122 9.672 -8.023 11.722 1.00 0.00 C ATOM 230 CD LYS A 122 10.345 -8.632 12.942 1.00 0.00 C ATOM 231 CE LYS A 122 10.909 -10.011 12.635 1.00 0.00 C ATOM 232 NZ LYS A 122 12.218 -10.238 13.307 1.00 0.00 N ATOM 0 HA LYS A 122 10.397 -4.661 11.151 1.00 0.00 H new ATOM 0 HB2 LYS A 122 9.517 -6.256 12.915 1.00 0.00 H new ATOM 0 HB3 LYS A 122 8.569 -6.213 11.442 1.00 0.00 H new ATOM 0 HG2 LYS A 122 8.688 -8.471 11.587 1.00 0.00 H new ATOM 0 HG3 LYS A 122 10.254 -8.256 10.830 1.00 0.00 H new ATOM 0 HD2 LYS A 122 11.147 -7.977 13.282 1.00 0.00 H new ATOM 0 HD3 LYS A 122 9.626 -8.705 13.758 1.00 0.00 H new ATOM 0 HE2 LYS A 122 10.199 -10.773 12.956 1.00 0.00 H new ATOM 0 HE3 LYS A 122 11.030 -10.122 11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 12.568 -11.189 13.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 12.903 -9.526 12.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 12.098 -10.158 14.337 1.00 0.00 H new ATOM 246 N GLU A 123 12.333 -4.889 12.687 1.00 0.00 N ATOM 247 CA GLU A 123 13.545 -4.952 13.499 1.00 0.00 C ATOM 248 C GLU A 123 13.229 -4.514 14.923 1.00 0.00 C ATOM 249 O GLU A 123 12.568 -3.496 15.127 1.00 0.00 O ATOM 250 CB GLU A 123 14.588 -4.006 12.899 1.00 0.00 C ATOM 251 CG GLU A 123 15.621 -4.711 12.037 1.00 0.00 C ATOM 252 CD GLU A 123 16.716 -3.778 11.556 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.875 -2.692 12.152 1.00 0.00 O ATOM 254 OE2 GLU A 123 17.412 -4.133 10.583 1.00 0.00 O ATOM 0 H GLU A 123 11.823 -4.009 12.758 1.00 0.00 H new ATOM 0 HA GLU A 123 13.928 -5.972 13.513 1.00 0.00 H new ATOM 0 HB2 GLU A 123 14.080 -3.251 12.299 1.00 0.00 H new ATOM 0 HB3 GLU A 123 15.098 -3.481 13.707 1.00 0.00 H new ATOM 0 HG2 GLU A 123 16.068 -5.526 12.606 1.00 0.00 H new ATOM 0 HG3 GLU A 123 15.125 -5.158 11.175 1.00 0.00 H new ATOM 261 N GLY A 124 13.760 -5.225 15.909 1.00 0.00 N ATOM 262 CA GLY A 124 13.540 -4.839 17.295 1.00 0.00 C ATOM 263 C GLY A 124 12.068 -4.823 17.684 1.00 0.00 C ATOM 264 O GLY A 124 11.396 -5.853 17.631 1.00 0.00 O ATOM 0 H GLY A 124 14.336 -6.057 15.779 1.00 0.00 H new ATOM 0 HA2 GLY A 124 14.075 -5.529 17.947 1.00 0.00 H new ATOM 0 HA3 GLY A 124 13.965 -3.849 17.462 1.00 0.00 H new ATOM 268 N ARG A 125 11.569 -3.652 18.091 1.00 0.00 N ATOM 269 CA ARG A 125 10.171 -3.513 18.505 1.00 0.00 C ATOM 270 C ARG A 125 9.402 -2.542 17.604 1.00 0.00 C ATOM 271 O ARG A 125 8.353 -2.023 17.987 1.00 0.00 O ATOM 272 CB ARG A 125 10.097 -3.040 19.958 1.00 0.00 C ATOM 273 CG ARG A 125 10.931 -3.880 20.913 1.00 0.00 C ATOM 274 CD ARG A 125 10.084 -4.920 21.630 1.00 0.00 C ATOM 275 NE ARG A 125 10.476 -6.282 21.277 1.00 0.00 N ATOM 276 CZ ARG A 125 10.132 -7.358 21.980 1.00 0.00 C ATOM 277 NH1 ARG A 125 9.392 -7.236 23.075 1.00 0.00 N ATOM 278 NH2 ARG A 125 10.532 -8.561 21.589 1.00 0.00 N ATOM 0 H ARG A 125 12.111 -2.789 18.142 1.00 0.00 H new ATOM 0 HA ARG A 125 9.704 -4.494 18.414 1.00 0.00 H new ATOM 0 HB2 ARG A 125 10.431 -2.004 20.012 1.00 0.00 H new ATOM 0 HB3 ARG A 125 9.057 -3.057 20.285 1.00 0.00 H new ATOM 0 HG2 ARG A 125 11.728 -4.377 20.360 1.00 0.00 H new ATOM 0 HG3 ARG A 125 11.409 -3.231 21.647 1.00 0.00 H new ATOM 0 HD2 ARG A 125 10.177 -4.784 22.707 1.00 0.00 H new ATOM 0 HD3 ARG A 125 9.034 -4.768 21.379 1.00 0.00 H new ATOM 0 HE ARG A 125 11.047 -6.416 20.443 1.00 0.00 H new ATOM 0 HH11 ARG A 125 9.084 -6.313 23.382 1.00 0.00 H new ATOM 0 HH12 ARG A 125 9.132 -8.065 23.610 1.00 0.00 H new ATOM 0 HH21 ARG A 125 11.103 -8.661 20.750 1.00 0.00 H new ATOM 0 HH22 ARG A 125 10.269 -9.386 22.128 1.00 0.00 H new ATOM 292 N VAL A 126 9.924 -2.314 16.407 1.00 0.00 N ATOM 293 CA VAL A 126 9.313 -1.435 15.442 1.00 0.00 C ATOM 294 C VAL A 126 9.245 -2.156 14.102 1.00 0.00 C ATOM 295 O VAL A 126 10.220 -2.755 13.646 1.00 0.00 O ATOM 296 CB VAL A 126 10.161 -0.157 15.280 1.00 0.00 C ATOM 297 CG1 VAL A 126 11.582 -0.504 14.854 1.00 0.00 C ATOM 298 CG2 VAL A 126 9.513 0.796 14.284 1.00 0.00 C ATOM 0 H VAL A 126 10.792 -2.742 16.083 1.00 0.00 H new ATOM 0 HA VAL A 126 8.314 -1.161 15.781 1.00 0.00 H new ATOM 0 HB VAL A 126 10.211 0.345 16.246 1.00 0.00 H new ATOM 0 HG11 VAL A 126 12.163 0.412 14.745 1.00 0.00 H new ATOM 0 HG12 VAL A 126 12.044 -1.139 15.610 1.00 0.00 H new ATOM 0 HG13 VAL A 126 11.557 -1.033 13.901 1.00 0.00 H new ATOM 0 HG21 VAL A 126 10.127 1.691 14.184 1.00 0.00 H new ATOM 0 HG22 VAL A 126 9.427 0.305 13.314 1.00 0.00 H new ATOM 0 HG23 VAL A 126 8.521 1.074 14.639 1.00 0.00 H new ATOM 308 N HIS A 127 8.109 -2.025 13.457 1.00 0.00 N ATOM 309 CA HIS A 127 7.886 -2.625 12.146 1.00 0.00 C ATOM 310 C HIS A 127 7.816 -1.552 11.063 1.00 0.00 C ATOM 311 O HIS A 127 7.132 -0.544 11.215 1.00 0.00 O ATOM 312 CB HIS A 127 6.565 -3.397 12.181 1.00 0.00 C ATOM 313 CG HIS A 127 6.330 -4.128 13.468 1.00 0.00 C ATOM 314 ND1 HIS A 127 7.285 -4.923 14.066 1.00 0.00 N ATOM 315 CD2 HIS A 127 5.243 -4.177 14.275 1.00 0.00 C ATOM 316 CE1 HIS A 127 6.796 -5.429 15.183 1.00 0.00 C ATOM 317 NE2 HIS A 127 5.559 -4.992 15.333 1.00 0.00 N ATOM 0 H HIS A 127 7.311 -1.503 13.818 1.00 0.00 H new ATOM 0 HA HIS A 127 8.715 -3.294 11.914 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.743 -2.701 12.013 1.00 0.00 H new ATOM 0 HB3 HIS A 127 6.550 -4.112 11.359 1.00 0.00 H new ATOM 0 HD2 HIS A 127 4.303 -3.669 14.116 1.00 0.00 H new ATOM 0 HE1 HIS A 127 7.319 -6.089 15.860 1.00 0.00 H new ATOM 0 HE2 HIS A 127 4.939 -5.223 16.109 1.00 0.00 H new ATOM 325 N LEU A 128 8.455 -1.827 9.933 1.00 0.00 N ATOM 326 CA LEU A 128 8.439 -0.942 8.795 1.00 0.00 C ATOM 327 C LEU A 128 8.038 -1.748 7.570 1.00 0.00 C ATOM 328 O LEU A 128 8.551 -2.841 7.327 1.00 0.00 O ATOM 329 CB LEU A 128 9.837 -0.350 8.597 1.00 0.00 C ATOM 330 CG LEU A 128 10.963 -1.367 8.399 1.00 0.00 C ATOM 331 CD1 LEU A 128 12.054 -0.784 7.512 1.00 0.00 C ATOM 332 CD2 LEU A 128 11.537 -1.793 9.742 1.00 0.00 C ATOM 0 H LEU A 128 9.000 -2.677 9.788 1.00 0.00 H new ATOM 0 HA LEU A 128 7.730 -0.129 8.951 1.00 0.00 H new ATOM 0 HB2 LEU A 128 9.813 0.312 7.731 1.00 0.00 H new ATOM 0 HB3 LEU A 128 10.077 0.267 9.463 1.00 0.00 H new ATOM 0 HG LEU A 128 10.552 -2.248 7.906 1.00 0.00 H new ATOM 0 HD11 LEU A 128 12.848 -1.519 7.381 1.00 0.00 H new ATOM 0 HD12 LEU A 128 11.634 -0.526 6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 128 12.463 0.112 7.979 1.00 0.00 H new ATOM 0 HD21 LEU A 128 12.337 -2.516 9.583 1.00 0.00 H new ATOM 0 HD22 LEU A 128 11.935 -0.921 10.261 1.00 0.00 H new ATOM 0 HD23 LEU A 128 10.751 -2.247 10.346 1.00 0.00 H new ATOM 344 N LEU A 129 7.182 -1.161 6.767 1.00 0.00 N ATOM 345 CA LEU A 129 6.737 -1.777 5.546 1.00 0.00 C ATOM 346 C LEU A 129 7.321 -1.030 4.364 1.00 0.00 C ATOM 347 O LEU A 129 7.286 0.198 4.297 1.00 0.00 O ATOM 348 CB LEU A 129 5.208 -1.727 5.493 1.00 0.00 C ATOM 349 CG LEU A 129 4.531 -3.039 5.093 1.00 0.00 C ATOM 350 CD1 LEU A 129 3.101 -3.080 5.607 1.00 0.00 C ATOM 351 CD2 LEU A 129 4.562 -3.214 3.583 1.00 0.00 C ATOM 0 H LEU A 129 6.776 -0.242 6.945 1.00 0.00 H new ATOM 0 HA LEU A 129 7.068 -2.815 5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 129 4.835 -1.427 6.472 1.00 0.00 H new ATOM 0 HB3 LEU A 129 4.909 -0.952 4.787 1.00 0.00 H new ATOM 0 HG LEU A 129 5.081 -3.863 5.546 1.00 0.00 H new ATOM 0 HD11 LEU A 129 2.635 -4.021 5.313 1.00 0.00 H new ATOM 0 HD12 LEU A 129 3.103 -3.000 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 129 2.538 -2.248 5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 129 4.076 -4.152 3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 129 4.036 -2.385 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 129 5.596 -3.230 3.240 1.00 0.00 H new ATOM 363 N LYS A 130 7.787 -1.793 3.417 1.00 0.00 N ATOM 364 CA LYS A 130 8.350 -1.274 2.198 1.00 0.00 C ATOM 365 C LYS A 130 7.711 -1.985 1.019 1.00 0.00 C ATOM 366 O LYS A 130 7.592 -3.209 1.001 1.00 0.00 O ATOM 367 CB LYS A 130 9.859 -1.534 2.194 1.00 0.00 C ATOM 368 CG LYS A 130 10.667 -0.409 1.569 1.00 0.00 C ATOM 369 CD LYS A 130 10.661 -0.495 0.052 1.00 0.00 C ATOM 370 CE LYS A 130 10.944 0.857 -0.583 1.00 0.00 C ATOM 371 NZ LYS A 130 9.720 1.704 -0.656 1.00 0.00 N ATOM 0 H LYS A 130 7.787 -2.812 3.469 1.00 0.00 H new ATOM 0 HA LYS A 130 8.164 -0.202 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 130 10.196 -1.686 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 130 10.059 -2.458 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 130 10.257 0.552 1.882 1.00 0.00 H new ATOM 0 HG3 LYS A 130 11.694 -0.451 1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 130 11.410 -1.216 -0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 130 9.693 -0.863 -0.289 1.00 0.00 H new ATOM 0 HE2 LYS A 130 11.710 1.375 -0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 130 11.344 0.710 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 9.988 2.682 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 9.087 1.336 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 9.230 1.685 0.261 1.00 0.00 H new ATOM 385 N CYS A 131 7.393 -1.223 0.005 1.00 0.00 N ATOM 386 CA CYS A 131 6.842 -1.763 -1.209 1.00 0.00 C ATOM 387 C CYS A 131 7.763 -1.362 -2.334 1.00 0.00 C ATOM 388 O CYS A 131 8.162 -0.189 -2.433 1.00 0.00 O ATOM 389 CB CYS A 131 5.442 -1.175 -1.430 1.00 0.00 C ATOM 390 SG CYS A 131 4.320 -2.225 -2.410 1.00 0.00 S ATOM 0 H CYS A 131 7.509 -0.210 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 131 6.756 -2.848 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 131 4.985 -0.986 -0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 131 5.542 -0.211 -1.928 1.00 0.00 H new ATOM 0 HG CYS A 131 3.169 -1.634 -2.532 1.00 0.00 H new ATOM 395 N MET A 132 8.058 -2.312 -3.205 1.00 0.00 N ATOM 396 CA MET A 132 8.917 -2.045 -4.332 1.00 0.00 C ATOM 397 C MET A 132 8.126 -2.064 -5.619 1.00 0.00 C ATOM 398 O MET A 132 7.370 -3.001 -5.898 1.00 0.00 O ATOM 399 CB MET A 132 10.031 -3.091 -4.388 1.00 0.00 C ATOM 400 CG MET A 132 11.329 -2.633 -3.740 1.00 0.00 C ATOM 401 SD MET A 132 12.748 -2.764 -4.847 1.00 0.00 S ATOM 402 CE MET A 132 12.845 -4.540 -5.062 1.00 0.00 C ATOM 0 H MET A 132 7.714 -3.270 -3.149 1.00 0.00 H new ATOM 0 HA MET A 132 9.356 -1.055 -4.212 1.00 0.00 H new ATOM 0 HB2 MET A 132 9.689 -4.001 -3.894 1.00 0.00 H new ATOM 0 HB3 MET A 132 10.225 -3.348 -5.429 1.00 0.00 H new ATOM 0 HG2 MET A 132 11.222 -1.598 -3.415 1.00 0.00 H new ATOM 0 HG3 MET A 132 11.514 -3.230 -2.847 1.00 0.00 H new ATOM 0 HE1 MET A 132 13.756 -4.792 -5.605 1.00 0.00 H new ATOM 0 HE2 MET A 132 12.859 -5.024 -4.086 1.00 0.00 H new ATOM 0 HE3 MET A 132 11.979 -4.886 -5.627 1.00 0.00 H new ATOM 412 N ALA A 133 8.353 -1.013 -6.392 1.00 0.00 N ATOM 413 CA ALA A 133 7.720 -0.790 -7.698 1.00 0.00 C ATOM 414 C ALA A 133 7.075 0.582 -7.691 1.00 0.00 C ATOM 415 O ALA A 133 7.121 1.323 -8.672 1.00 0.00 O ATOM 416 CB ALA A 133 6.680 -1.852 -8.032 1.00 0.00 C ATOM 0 H ALA A 133 8.998 -0.268 -6.128 1.00 0.00 H new ATOM 0 HA ALA A 133 8.491 -0.854 -8.466 1.00 0.00 H new ATOM 0 HB1 ALA A 133 6.243 -1.639 -9.008 1.00 0.00 H new ATOM 0 HB2 ALA A 133 7.155 -2.833 -8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 133 5.896 -1.845 -7.274 1.00 0.00 H new ATOM 422 N CYS A 134 6.493 0.909 -6.547 1.00 0.00 N ATOM 423 CA CYS A 134 5.846 2.188 -6.337 1.00 0.00 C ATOM 424 C CYS A 134 6.694 3.049 -5.402 1.00 0.00 C ATOM 425 O CYS A 134 6.472 4.255 -5.279 1.00 0.00 O ATOM 426 CB CYS A 134 4.459 1.974 -5.733 1.00 0.00 C ATOM 427 SG CYS A 134 4.491 1.127 -4.119 1.00 0.00 S ATOM 0 H CYS A 134 6.458 0.290 -5.737 1.00 0.00 H new ATOM 0 HA CYS A 134 5.742 2.698 -7.295 1.00 0.00 H new ATOM 0 HB2 CYS A 134 3.969 2.941 -5.617 1.00 0.00 H new ATOM 0 HB3 CYS A 134 3.855 1.391 -6.428 1.00 0.00 H new ATOM 0 HG CYS A 134 3.276 0.988 -3.678 1.00 0.00 H new ATOM 432 N GLY A 135 7.663 2.414 -4.737 1.00 0.00 N ATOM 433 CA GLY A 135 8.522 3.126 -3.813 1.00 0.00 C ATOM 434 C GLY A 135 7.733 3.759 -2.692 1.00 0.00 C ATOM 435 O GLY A 135 7.628 4.983 -2.614 1.00 0.00 O ATOM 0 H GLY A 135 7.864 1.418 -4.826 1.00 0.00 H new ATOM 0 HA2 GLY A 135 9.258 2.438 -3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 135 9.074 3.897 -4.350 1.00 0.00 H new ATOM 439 N ALA A 136 7.155 2.927 -1.830 1.00 0.00 N ATOM 440 CA ALA A 136 6.346 3.444 -0.725 1.00 0.00 C ATOM 441 C ALA A 136 6.859 2.951 0.623 1.00 0.00 C ATOM 442 O ALA A 136 7.124 1.763 0.798 1.00 0.00 O ATOM 443 CB ALA A 136 4.910 2.988 -0.928 1.00 0.00 C ATOM 0 H ALA A 136 7.228 1.910 -1.871 1.00 0.00 H new ATOM 0 HA ALA A 136 6.408 4.532 -0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 136 4.290 3.364 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 136 4.536 3.374 -1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 136 4.872 1.899 -0.940 1.00 0.00 H new