USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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= 0.0576 USER MOD Set 1.2: A 134 CYS SG : rot -79:sc= 0.0646 USER MOD Single : A 122 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 127 HIS : no HD1:sc= -0.157 K(o=-0.16,f=-1.4) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 122 9.579 -6.948 9.244 1.00 0.00 N ATOM 225 CA LYS A 122 9.371 -6.517 10.623 1.00 0.00 C ATOM 226 C LYS A 122 10.439 -7.107 11.537 1.00 0.00 C ATOM 227 O LYS A 122 10.732 -8.302 11.480 1.00 0.00 O ATOM 228 CB LYS A 122 7.992 -6.991 11.082 1.00 0.00 C ATOM 229 CG LYS A 122 6.853 -6.492 10.206 1.00 0.00 C ATOM 230 CD LYS A 122 6.173 -7.635 9.467 1.00 0.00 C ATOM 231 CE LYS A 122 4.666 -7.439 9.404 1.00 0.00 C ATOM 232 NZ LYS A 122 4.002 -8.495 8.592 1.00 0.00 N ATOM 0 HA LYS A 122 9.436 -5.430 10.672 1.00 0.00 H new ATOM 0 HB2 LYS A 122 7.978 -8.081 11.096 1.00 0.00 H new ATOM 0 HB3 LYS A 122 7.825 -6.657 12.106 1.00 0.00 H new ATOM 0 HG2 LYS A 122 6.121 -5.970 10.822 1.00 0.00 H new ATOM 0 HG3 LYS A 122 7.237 -5.769 9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 122 6.574 -7.706 8.456 1.00 0.00 H new ATOM 0 HD3 LYS A 122 6.398 -8.577 9.966 1.00 0.00 H new ATOM 0 HE2 LYS A 122 4.256 -7.447 10.414 1.00 0.00 H new ATOM 0 HE3 LYS A 122 4.445 -6.461 8.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 2.976 -8.325 8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 4.374 -8.472 7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 4.191 -9.427 9.013 1.00 0.00 H new ATOM 246 N GLU A 123 10.965 -6.277 12.434 1.00 0.00 N ATOM 247 CA GLU A 123 11.967 -6.724 13.397 1.00 0.00 C ATOM 248 C GLU A 123 11.560 -6.283 14.796 1.00 0.00 C ATOM 249 O GLU A 123 11.181 -5.129 14.996 1.00 0.00 O ATOM 250 CB GLU A 123 13.313 -6.090 13.037 1.00 0.00 C ATOM 251 CG GLU A 123 14.360 -7.096 12.590 1.00 0.00 C ATOM 252 CD GLU A 123 15.684 -6.445 12.243 1.00 0.00 C ATOM 253 OE1 GLU A 123 16.324 -5.881 13.154 1.00 0.00 O ATOM 254 OE2 GLU A 123 16.080 -6.501 11.060 1.00 0.00 O ATOM 0 H GLU A 123 10.714 -5.292 12.514 1.00 0.00 H new ATOM 0 HA GLU A 123 12.047 -7.811 13.371 1.00 0.00 H new ATOM 0 HB2 GLU A 123 13.160 -5.360 12.242 1.00 0.00 H new ATOM 0 HB3 GLU A 123 13.691 -5.545 13.902 1.00 0.00 H new ATOM 0 HG2 GLU A 123 14.516 -7.828 13.382 1.00 0.00 H new ATOM 0 HG3 GLU A 123 13.988 -7.640 11.722 1.00 0.00 H new ATOM 261 N GLY A 124 11.707 -7.161 15.779 1.00 0.00 N ATOM 262 CA GLY A 124 11.378 -6.792 17.148 1.00 0.00 C ATOM 263 C GLY A 124 9.930 -6.347 17.315 1.00 0.00 C ATOM 264 O GLY A 124 9.006 -7.114 17.047 1.00 0.00 O ATOM 0 H GLY A 124 12.045 -8.116 15.658 1.00 0.00 H new ATOM 0 HA2 GLY A 124 11.569 -7.642 17.803 1.00 0.00 H new ATOM 0 HA3 GLY A 124 12.039 -5.987 17.470 1.00 0.00 H new ATOM 268 N ARG A 125 9.734 -5.107 17.772 1.00 0.00 N ATOM 269 CA ARG A 125 8.386 -4.569 17.988 1.00 0.00 C ATOM 270 C ARG A 125 8.103 -3.363 17.089 1.00 0.00 C ATOM 271 O ARG A 125 7.232 -2.545 17.385 1.00 0.00 O ATOM 272 CB ARG A 125 8.207 -4.174 19.455 1.00 0.00 C ATOM 273 CG ARG A 125 9.178 -3.100 19.919 1.00 0.00 C ATOM 274 CD ARG A 125 9.653 -3.351 21.342 1.00 0.00 C ATOM 275 NE ARG A 125 9.133 -2.356 22.276 1.00 0.00 N ATOM 276 CZ ARG A 125 7.900 -2.383 22.778 1.00 0.00 C ATOM 277 NH1 ARG A 125 7.058 -3.351 22.439 1.00 0.00 N ATOM 278 NH2 ARG A 125 7.509 -1.439 23.624 1.00 0.00 N ATOM 0 H ARG A 125 10.488 -4.458 17.999 1.00 0.00 H new ATOM 0 HA ARG A 125 7.674 -5.353 17.729 1.00 0.00 H new ATOM 0 HB2 ARG A 125 7.187 -3.820 19.605 1.00 0.00 H new ATOM 0 HB3 ARG A 125 8.332 -5.059 20.079 1.00 0.00 H new ATOM 0 HG2 ARG A 125 10.037 -3.071 19.248 1.00 0.00 H new ATOM 0 HG3 ARG A 125 8.696 -2.124 19.863 1.00 0.00 H new ATOM 0 HD2 ARG A 125 9.338 -4.345 21.659 1.00 0.00 H new ATOM 0 HD3 ARG A 125 10.743 -3.338 21.368 1.00 0.00 H new ATOM 0 HE ARG A 125 9.751 -1.596 22.561 1.00 0.00 H new ATOM 0 HH11 ARG A 125 7.354 -4.080 21.790 1.00 0.00 H new ATOM 0 HH12 ARG A 125 6.115 -3.366 22.827 1.00 0.00 H new ATOM 0 HH21 ARG A 125 8.153 -0.693 23.889 1.00 0.00 H new ATOM 0 HH22 ARG A 125 6.565 -1.459 24.009 1.00 0.00 H new ATOM 292 N VAL A 126 8.837 -3.270 15.989 1.00 0.00 N ATOM 293 CA VAL A 126 8.688 -2.202 15.033 1.00 0.00 C ATOM 294 C VAL A 126 8.592 -2.807 13.638 1.00 0.00 C ATOM 295 O VAL A 126 9.380 -3.674 13.261 1.00 0.00 O ATOM 296 CB VAL A 126 9.915 -1.270 15.089 1.00 0.00 C ATOM 297 CG1 VAL A 126 11.194 -2.050 14.831 1.00 0.00 C ATOM 298 CG2 VAL A 126 9.768 -0.126 14.095 1.00 0.00 C ATOM 0 H VAL A 126 9.559 -3.946 15.740 1.00 0.00 H new ATOM 0 HA VAL A 126 7.790 -1.629 15.265 1.00 0.00 H new ATOM 0 HB VAL A 126 9.974 -0.843 16.090 1.00 0.00 H new ATOM 0 HG11 VAL A 126 12.048 -1.374 14.875 1.00 0.00 H new ATOM 0 HG12 VAL A 126 11.306 -2.826 15.588 1.00 0.00 H new ATOM 0 HG13 VAL A 126 11.146 -2.511 13.844 1.00 0.00 H new ATOM 0 HG21 VAL A 126 10.645 0.520 14.151 1.00 0.00 H new ATOM 0 HG22 VAL A 126 9.678 -0.530 13.086 1.00 0.00 H new ATOM 0 HG23 VAL A 126 8.876 0.452 14.335 1.00 0.00 H new ATOM 308 N HIS A 127 7.666 -2.287 12.868 1.00 0.00 N ATOM 309 CA HIS A 127 7.460 -2.729 11.492 1.00 0.00 C ATOM 310 C HIS A 127 7.898 -1.653 10.502 1.00 0.00 C ATOM 311 O HIS A 127 7.557 -0.481 10.647 1.00 0.00 O ATOM 312 CB HIS A 127 5.972 -3.027 11.290 1.00 0.00 C ATOM 313 CG HIS A 127 5.324 -3.684 12.468 1.00 0.00 C ATOM 314 ND1 HIS A 127 5.866 -4.775 13.113 1.00 0.00 N ATOM 315 CD2 HIS A 127 4.174 -3.395 13.123 1.00 0.00 C ATOM 316 CE1 HIS A 127 5.078 -5.129 14.112 1.00 0.00 C ATOM 317 NE2 HIS A 127 4.045 -4.309 14.139 1.00 0.00 N ATOM 0 H HIS A 127 7.031 -1.547 13.168 1.00 0.00 H new ATOM 0 HA HIS A 127 8.058 -3.623 11.314 1.00 0.00 H new ATOM 0 HB2 HIS A 127 5.450 -2.095 11.073 1.00 0.00 H new ATOM 0 HB3 HIS A 127 5.854 -3.669 10.417 1.00 0.00 H new ATOM 0 HD2 HIS A 127 3.487 -2.595 12.889 1.00 0.00 H new ATOM 0 HE1 HIS A 127 5.250 -5.951 14.792 1.00 0.00 H new ATOM 0 HE2 HIS A 127 3.275 -4.348 14.807 1.00 0.00 H new ATOM 325 N LEU A 128 8.580 -2.083 9.447 1.00 0.00 N ATOM 326 CA LEU A 128 9.020 -1.204 8.392 1.00 0.00 C ATOM 327 C LEU A 128 8.592 -1.811 7.068 1.00 0.00 C ATOM 328 O LEU A 128 8.778 -3.004 6.829 1.00 0.00 O ATOM 329 CB LEU A 128 10.545 -1.092 8.433 1.00 0.00 C ATOM 330 CG LEU A 128 11.110 0.239 7.936 1.00 0.00 C ATOM 331 CD1 LEU A 128 10.861 0.401 6.444 1.00 0.00 C ATOM 332 CD2 LEU A 128 10.501 1.399 8.709 1.00 0.00 C ATOM 0 H LEU A 128 8.840 -3.059 9.307 1.00 0.00 H new ATOM 0 HA LEU A 128 8.586 -0.212 8.513 1.00 0.00 H new ATOM 0 HB2 LEU A 128 10.878 -1.250 9.459 1.00 0.00 H new ATOM 0 HB3 LEU A 128 10.969 -1.896 7.832 1.00 0.00 H new ATOM 0 HG LEU A 128 12.187 0.241 8.106 1.00 0.00 H new ATOM 0 HD11 LEU A 128 11.270 1.354 6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 128 11.346 -0.412 5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 128 9.789 0.378 6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 128 10.915 2.338 8.342 1.00 0.00 H new ATOM 0 HD22 LEU A 128 9.420 1.400 8.571 1.00 0.00 H new ATOM 0 HD23 LEU A 128 10.731 1.291 9.769 1.00 0.00 H new ATOM 344 N LEU A 129 8.093 -0.976 6.187 1.00 0.00 N ATOM 345 CA LEU A 129 7.688 -1.416 4.875 1.00 0.00 C ATOM 346 C LEU A 129 8.529 -0.728 3.820 1.00 0.00 C ATOM 347 O LEU A 129 8.723 0.487 3.841 1.00 0.00 O ATOM 348 CB LEU A 129 6.213 -1.072 4.667 1.00 0.00 C ATOM 349 CG LEU A 129 5.222 -2.077 5.257 1.00 0.00 C ATOM 350 CD1 LEU A 129 5.317 -2.091 6.775 1.00 0.00 C ATOM 351 CD2 LEU A 129 3.805 -1.750 4.811 1.00 0.00 C ATOM 0 H LEU A 129 7.957 0.020 6.359 1.00 0.00 H new ATOM 0 HA LEU A 129 7.829 -2.494 4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 129 6.019 -0.093 5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 129 6.024 -0.984 3.597 1.00 0.00 H new ATOM 0 HG LEU A 129 5.477 -3.071 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 129 4.605 -2.812 7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 129 6.327 -2.373 7.074 1.00 0.00 H new ATOM 0 HD13 LEU A 129 5.088 -1.099 7.163 1.00 0.00 H new ATOM 0 HD21 LEU A 129 3.112 -2.474 5.239 1.00 0.00 H new ATOM 0 HD22 LEU A 129 3.539 -0.749 5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 129 3.747 -1.792 3.723 1.00 0.00 H new ATOM 363 N LYS A 130 8.956 -1.512 2.868 1.00 0.00 N ATOM 364 CA LYS A 130 9.734 -1.041 1.752 1.00 0.00 C ATOM 365 C LYS A 130 9.110 -1.570 0.474 1.00 0.00 C ATOM 366 O LYS A 130 8.780 -2.751 0.374 1.00 0.00 O ATOM 367 CB LYS A 130 11.164 -1.572 1.876 1.00 0.00 C ATOM 368 CG LYS A 130 11.936 -0.970 3.040 1.00 0.00 C ATOM 369 CD LYS A 130 13.149 -0.181 2.566 1.00 0.00 C ATOM 370 CE LYS A 130 14.447 -0.799 3.061 1.00 0.00 C ATOM 371 NZ LYS A 130 14.703 -0.480 4.493 1.00 0.00 N ATOM 0 H LYS A 130 8.770 -2.515 2.845 1.00 0.00 H new ATOM 0 HA LYS A 130 9.752 0.049 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 130 11.132 -2.655 1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 130 11.701 -1.367 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 130 11.278 -0.316 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 130 12.259 -1.765 3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 130 13.156 -0.143 1.477 1.00 0.00 H new ATOM 0 HD3 LYS A 130 13.076 0.847 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 130 14.407 -1.881 2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 130 15.277 -0.436 2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 15.597 -0.919 4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 14.767 0.551 4.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 13.924 -0.849 5.075 1.00 0.00 H new ATOM 385 N CYS A 131 9.030 -0.724 -0.521 1.00 0.00 N ATOM 386 CA CYS A 131 8.509 -1.117 -1.804 1.00 0.00 C ATOM 387 C CYS A 131 9.517 -0.735 -2.858 1.00 0.00 C ATOM 388 O CYS A 131 10.030 0.398 -2.864 1.00 0.00 O ATOM 389 CB CYS A 131 7.186 -0.389 -2.060 1.00 0.00 C ATOM 390 SG CYS A 131 6.243 -1.034 -3.480 1.00 0.00 S ATOM 0 H CYS A 131 9.323 0.252 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 131 8.330 -2.192 -1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 131 6.567 -0.458 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 131 7.392 0.669 -2.225 1.00 0.00 H new ATOM 0 HG CYS A 131 5.142 -0.356 -3.613 1.00 0.00 H new ATOM 395 N MET A 132 9.748 -1.651 -3.784 1.00 0.00 N ATOM 396 CA MET A 132 10.667 -1.399 -4.865 1.00 0.00 C ATOM 397 C MET A 132 9.910 -1.242 -6.165 1.00 0.00 C ATOM 398 O MET A 132 9.065 -2.066 -6.523 1.00 0.00 O ATOM 399 CB MET A 132 11.661 -2.556 -4.980 1.00 0.00 C ATOM 400 CG MET A 132 12.831 -2.453 -4.014 1.00 0.00 C ATOM 401 SD MET A 132 12.864 -3.796 -2.810 1.00 0.00 S ATOM 402 CE MET A 132 13.358 -5.169 -3.848 1.00 0.00 C ATOM 0 H MET A 132 9.310 -2.572 -3.803 1.00 0.00 H new ATOM 0 HA MET A 132 11.211 -0.477 -4.659 1.00 0.00 H new ATOM 0 HB2 MET A 132 11.136 -3.494 -4.802 1.00 0.00 H new ATOM 0 HB3 MET A 132 12.045 -2.594 -5.999 1.00 0.00 H new ATOM 0 HG2 MET A 132 13.763 -2.454 -4.578 1.00 0.00 H new ATOM 0 HG3 MET A 132 12.779 -1.500 -3.487 1.00 0.00 H new ATOM 0 HE1 MET A 132 13.423 -6.075 -3.246 1.00 0.00 H new ATOM 0 HE2 MET A 132 12.621 -5.311 -4.639 1.00 0.00 H new ATOM 0 HE3 MET A 132 14.331 -4.958 -4.292 1.00 0.00 H new ATOM 412 N ALA A 133 10.263 -0.169 -6.852 1.00 0.00 N ATOM 413 CA ALA A 133 9.684 0.216 -8.143 1.00 0.00 C ATOM 414 C ALA A 133 9.285 1.676 -8.067 1.00 0.00 C ATOM 415 O ALA A 133 9.532 2.461 -8.982 1.00 0.00 O ATOM 416 CB ALA A 133 8.481 -0.640 -8.518 1.00 0.00 C ATOM 0 H ALA A 133 10.978 0.480 -6.525 1.00 0.00 H new ATOM 0 HA ALA A 133 10.432 0.058 -8.920 1.00 0.00 H new ATOM 0 HB1 ALA A 133 8.089 -0.315 -9.482 1.00 0.00 H new ATOM 0 HB2 ALA A 133 8.784 -1.685 -8.584 1.00 0.00 H new ATOM 0 HB3 ALA A 133 7.708 -0.534 -7.757 1.00 0.00 H new ATOM 422 N CYS A 134 8.701 2.028 -6.930 1.00 0.00 N ATOM 423 CA CYS A 134 8.291 3.391 -6.658 1.00 0.00 C ATOM 424 C CYS A 134 9.233 4.008 -5.627 1.00 0.00 C ATOM 425 O CYS A 134 9.198 5.213 -5.378 1.00 0.00 O ATOM 426 CB CYS A 134 6.847 3.423 -6.144 1.00 0.00 C ATOM 427 SG CYS A 134 6.610 2.620 -4.523 1.00 0.00 S ATOM 0 H CYS A 134 8.500 1.374 -6.173 1.00 0.00 H new ATOM 0 HA CYS A 134 8.338 3.969 -7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 134 6.522 4.461 -6.073 1.00 0.00 H new ATOM 0 HB3 CYS A 134 6.202 2.936 -6.876 1.00 0.00 H new ATOM 0 HG CYS A 134 6.559 1.331 -4.681 1.00 0.00 H new ATOM 432 N GLY A 135 10.075 3.161 -5.023 1.00 0.00 N ATOM 433 CA GLY A 135 11.013 3.626 -4.021 1.00 0.00 C ATOM 434 C GLY A 135 10.308 4.333 -2.891 1.00 0.00 C ATOM 435 O GLY A 135 10.472 5.540 -2.709 1.00 0.00 O ATOM 0 H GLY A 135 10.119 2.160 -5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 135 11.576 2.780 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 135 11.734 4.302 -4.481 1.00 0.00 H new ATOM 439 N ALA A 136 9.500 3.593 -2.138 1.00 0.00 N ATOM 440 CA ALA A 136 8.754 4.202 -1.036 1.00 0.00 C ATOM 441 C ALA A 136 8.987 3.467 0.276 1.00 0.00 C ATOM 442 O ALA A 136 8.911 2.241 0.334 1.00 0.00 O ATOM 443 CB ALA A 136 7.275 4.174 -1.386 1.00 0.00 C ATOM 0 H ALA A 136 9.345 2.593 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 136 9.100 5.227 -0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 136 6.701 4.624 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 136 7.108 4.736 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 136 6.954 3.142 -1.528 1.00 0.00 H new