USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.638 2.831 0.386 1.00 0.00 N ATOM 210 CA LYS A 13 -2.491 3.067 1.246 1.00 0.00 C ATOM 211 C LYS A 13 -1.715 1.760 1.425 1.00 0.00 C ATOM 212 O LYS A 13 -0.498 1.775 1.598 1.00 0.00 O ATOM 213 CB LYS A 13 -2.932 3.704 2.565 1.00 0.00 C ATOM 214 CG LYS A 13 -3.308 5.174 2.365 1.00 0.00 C ATOM 215 CD LYS A 13 -2.068 6.069 2.416 1.00 0.00 C ATOM 216 CE LYS A 13 -2.450 7.543 2.276 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.243 8.399 2.332 1.00 0.00 N ATOM 0 HA LYS A 13 -1.810 3.782 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.785 3.159 2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.128 3.627 3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.811 5.297 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.014 5.481 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.542 5.914 3.358 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.381 5.790 1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.972 7.701 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.139 7.823 3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.520 9.397 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.761 8.260 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.599 8.142 1.557 1.00 0.00 H new ATOM 231 N ALA A 14 -2.452 0.660 1.375 1.00 0.00 N ATOM 232 CA ALA A 14 -1.840 -0.655 1.455 1.00 0.00 C ATOM 233 C ALA A 14 -0.931 -0.864 0.243 1.00 0.00 C ATOM 234 O ALA A 14 0.189 -1.356 0.380 1.00 0.00 O ATOM 235 CB ALA A 14 -2.932 -1.722 1.555 1.00 0.00 C ATOM 0 H ALA A 14 -3.468 0.653 1.280 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.222 -0.736 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.472 -2.709 1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.532 -1.546 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.571 -1.672 0.673 1.00 0.00 H new ATOM 241 N ILE A 15 -1.446 -0.481 -0.916 1.00 0.00 N ATOM 242 CA ILE A 15 -0.699 -0.632 -2.153 1.00 0.00 C ATOM 243 C ILE A 15 0.517 0.296 -2.128 1.00 0.00 C ATOM 244 O ILE A 15 1.621 -0.110 -2.485 1.00 0.00 O ATOM 245 CB ILE A 15 -1.612 -0.416 -3.361 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.635 -1.548 -3.485 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.796 -0.238 -4.643 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.866 -1.090 -4.269 1.00 0.00 C ATOM 0 H ILE A 15 -2.372 -0.066 -1.025 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.321 -1.650 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.170 0.507 -3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.178 -2.403 -3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.935 -1.882 -2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.471 -0.086 -5.486 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.142 0.628 -4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.193 -1.129 -4.817 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.577 -1.913 -4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.334 -0.251 -3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.565 -0.780 -5.270 1.00 0.00 H new ATOM 260 N SER A 16 0.272 1.527 -1.701 1.00 0.00 N ATOM 261 CA SER A 16 1.320 2.534 -1.680 1.00 0.00 C ATOM 262 C SER A 16 2.473 2.069 -0.789 1.00 0.00 C ATOM 263 O SER A 16 3.640 2.199 -1.158 1.00 0.00 O ATOM 264 CB SER A 16 0.781 3.880 -1.191 1.00 0.00 C ATOM 265 OG SER A 16 -0.163 4.439 -2.101 1.00 0.00 O ATOM 0 H SER A 16 -0.636 1.849 -1.367 1.00 0.00 H new ATOM 0 HA SER A 16 1.686 2.668 -2.698 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.312 3.750 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.610 4.575 -1.056 1.00 0.00 H new ATOM 0 HG SER A 16 -0.485 5.297 -1.753 1.00 0.00 H new ATOM 271 N TYR A 17 2.108 1.536 0.368 1.00 0.00 N ATOM 272 CA TYR A 17 3.098 1.107 1.340 1.00 0.00 C ATOM 273 C TYR A 17 3.838 -0.141 0.854 1.00 0.00 C ATOM 274 O TYR A 17 5.030 -0.303 1.116 1.00 0.00 O ATOM 275 CB TYR A 17 2.319 0.761 2.611 1.00 0.00 C ATOM 276 CG TYR A 17 3.202 0.332 3.785 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.733 1.282 4.634 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.469 -1.006 3.994 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.563 0.878 5.737 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.300 -1.410 5.099 1.00 0.00 C ATOM 281 CZ TYR A 17 4.806 -0.448 5.916 1.00 0.00 C ATOM 282 OH TYR A 17 5.592 -0.830 6.959 1.00 0.00 O ATOM 0 H TYR A 17 1.140 1.392 0.654 1.00 0.00 H new ATOM 0 HA TYR A 17 3.839 1.889 1.504 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.730 1.627 2.911 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.616 -0.041 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.525 2.329 4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.055 -1.750 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.984 1.612 6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.516 -2.453 5.275 1.00 0.00 H new ATOM 0 HH TYR A 17 5.678 -1.806 6.964 1.00 0.00 H new ATOM 292 N ALA A 18 3.102 -0.992 0.156 1.00 0.00 N ATOM 293 CA ALA A 18 3.678 -2.212 -0.385 1.00 0.00 C ATOM 294 C ALA A 18 4.738 -1.852 -1.428 1.00 0.00 C ATOM 295 O ALA A 18 5.821 -2.433 -1.443 1.00 0.00 O ATOM 296 CB ALA A 18 2.565 -3.089 -0.963 1.00 0.00 C ATOM 0 H ALA A 18 2.111 -0.861 -0.048 1.00 0.00 H new ATOM 0 HA ALA A 18 4.170 -2.785 0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.996 -4.004 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.854 -3.341 -0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.050 -2.548 -1.757 1.00 0.00 H new ATOM 302 N VAL A 19 4.387 -0.895 -2.276 1.00 0.00 N ATOM 303 CA VAL A 19 5.277 -0.484 -3.348 1.00 0.00 C ATOM 304 C VAL A 19 6.502 0.211 -2.751 1.00 0.00 C ATOM 305 O VAL A 19 7.633 -0.076 -3.138 1.00 0.00 O ATOM 306 CB VAL A 19 4.521 0.394 -4.347 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.490 1.123 -5.280 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.509 -0.430 -5.145 1.00 0.00 C ATOM 0 H VAL A 19 3.499 -0.393 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 19 5.634 -1.352 -3.902 1.00 0.00 H new ATOM 0 HB VAL A 19 3.970 1.146 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.926 1.740 -5.980 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.154 1.756 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.080 0.393 -5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.985 0.218 -5.848 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.030 -1.214 -5.694 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.789 -0.882 -4.463 1.00 0.00 H new ATOM 318 N LYS A 20 6.235 1.111 -1.815 1.00 0.00 N ATOM 319 CA LYS A 20 7.296 1.893 -1.204 1.00 0.00 C ATOM 320 C LYS A 20 8.261 0.956 -0.475 1.00 0.00 C ATOM 321 O LYS A 20 9.476 1.119 -0.562 1.00 0.00 O ATOM 322 CB LYS A 20 6.709 2.988 -0.312 1.00 0.00 C ATOM 323 CG LYS A 20 6.090 4.107 -1.151 1.00 0.00 C ATOM 324 CD LYS A 20 7.136 5.161 -1.518 1.00 0.00 C ATOM 325 CE LYS A 20 6.507 6.302 -2.321 1.00 0.00 C ATOM 326 NZ LYS A 20 7.521 7.332 -2.640 1.00 0.00 N ATOM 0 H LYS A 20 5.299 1.316 -1.465 1.00 0.00 H new ATOM 0 HA LYS A 20 7.874 2.413 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.952 2.560 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.490 3.398 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.657 3.688 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.277 4.575 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.591 5.558 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.934 4.699 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.075 5.911 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.692 6.749 -1.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.077 8.099 -3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.914 7.717 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.285 6.905 -3.202 1.00 0.00 H new ATOM 340 N LYS A 21 7.681 -0.006 0.228 1.00 0.00 N ATOM 341 CA LYS A 21 8.473 -0.969 0.973 1.00 0.00 C ATOM 342 C LYS A 21 9.354 -1.759 0.003 1.00 0.00 C ATOM 343 O LYS A 21 10.539 -1.964 0.260 1.00 0.00 O ATOM 344 CB LYS A 21 7.570 -1.849 1.840 1.00 0.00 C ATOM 345 CG LYS A 21 8.394 -2.867 2.633 1.00 0.00 C ATOM 346 CD LYS A 21 7.498 -3.706 3.546 1.00 0.00 C ATOM 347 CE LYS A 21 8.307 -4.783 4.270 1.00 0.00 C ATOM 348 NZ LYS A 21 7.422 -5.618 5.112 1.00 0.00 N ATOM 0 H LYS A 21 6.672 -0.139 0.297 1.00 0.00 H new ATOM 0 HA LYS A 21 9.141 -0.458 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.998 -1.225 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.850 -2.371 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.931 -3.520 1.945 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.143 -2.347 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.011 -3.060 4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.709 -4.173 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.823 -5.409 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.073 -4.316 4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.987 -6.344 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.949 -5.019 5.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.707 -6.078 4.514 1.00 0.00 H new ATOM 362 N ALA A 22 8.740 -2.182 -1.092 1.00 0.00 N ATOM 363 CA ALA A 22 9.375 -3.137 -1.985 1.00 0.00 C ATOM 364 C ALA A 22 10.172 -2.381 -3.050 1.00 0.00 C ATOM 365 O ALA A 22 10.722 -2.989 -3.967 1.00 0.00 O ATOM 366 CB ALA A 22 8.311 -4.053 -2.593 1.00 0.00 C ATOM 0 H ALA A 22 7.809 -1.881 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 22 10.074 -3.769 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.787 -4.769 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.794 -4.589 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.593 -3.454 -3.153 1.00 0.00 H new