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 -2.764 0.697 0.222 1.00 0.00 N ATOM 210 CA LYS A 13 -1.864 0.510 1.347 1.00 0.00 C ATOM 211 C LYS A 13 -1.075 -0.787 1.153 1.00 0.00 C ATOM 212 O LYS A 13 0.112 -0.849 1.470 1.00 0.00 O ATOM 213 CB LYS A 13 -2.637 0.568 2.666 1.00 0.00 C ATOM 214 CG LYS A 13 -3.197 1.971 2.912 1.00 0.00 C ATOM 215 CD LYS A 13 -2.137 2.884 3.533 1.00 0.00 C ATOM 216 CE LYS A 13 -2.720 4.261 3.855 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.682 5.140 4.437 1.00 0.00 N ATOM 0 HA LYS A 13 -1.138 1.322 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.453 -0.155 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.981 0.285 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.544 2.398 1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.062 1.910 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.747 2.428 4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.298 2.992 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.121 4.714 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.550 4.157 4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.095 6.071 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.318 4.714 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.903 5.254 3.758 1.00 0.00 H new ATOM 231 N ALA A 14 -1.767 -1.791 0.635 1.00 0.00 N ATOM 232 CA ALA A 14 -1.135 -3.069 0.353 1.00 0.00 C ATOM 233 C ALA A 14 -0.060 -2.877 -0.719 1.00 0.00 C ATOM 234 O ALA A 14 0.990 -3.515 -0.672 1.00 0.00 O ATOM 235 CB ALA A 14 -2.199 -4.084 -0.065 1.00 0.00 C ATOM 0 H ALA A 14 -2.759 -1.746 0.403 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.645 -3.459 1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.725 -5.042 -0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.921 -4.207 0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.711 -3.727 -0.959 1.00 0.00 H new ATOM 241 N ILE A 15 -0.359 -1.992 -1.660 1.00 0.00 N ATOM 242 CA ILE A 15 0.557 -1.726 -2.756 1.00 0.00 C ATOM 243 C ILE A 15 1.750 -0.923 -2.234 1.00 0.00 C ATOM 244 O ILE A 15 2.895 -1.216 -2.572 1.00 0.00 O ATOM 245 CB ILE A 15 -0.178 -1.054 -3.917 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.254 -1.976 -4.493 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.807 -0.583 -4.989 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.184 -1.212 -5.437 1.00 0.00 C ATOM 0 H ILE A 15 -1.223 -1.450 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 15 0.952 -2.659 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.685 -0.169 -3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.783 -2.800 -5.029 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.834 -2.415 -3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.259 -0.109 -5.803 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.503 0.134 -4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.362 -1.438 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.939 -1.891 -5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.672 -0.404 -4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.604 -0.795 -6.261 1.00 0.00 H new ATOM 260 N SER A 16 1.439 0.074 -1.419 1.00 0.00 N ATOM 261 CA SER A 16 2.472 0.924 -0.850 1.00 0.00 C ATOM 262 C SER A 16 3.440 0.083 -0.015 1.00 0.00 C ATOM 263 O SER A 16 4.651 0.296 -0.060 1.00 0.00 O ATOM 264 CB SER A 16 1.861 2.036 0.005 1.00 0.00 C ATOM 265 OG SER A 16 1.142 2.981 -0.783 1.00 0.00 O ATOM 0 H SER A 16 0.488 0.312 -1.139 1.00 0.00 H new ATOM 0 HA SER A 16 3.020 1.392 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.192 1.598 0.746 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.652 2.548 0.553 1.00 0.00 H new ATOM 0 HG SER A 16 0.766 3.674 -0.201 1.00 0.00 H new ATOM 271 N TYR A 17 2.870 -0.854 0.727 1.00 0.00 N ATOM 272 CA TYR A 17 3.665 -1.718 1.584 1.00 0.00 C ATOM 273 C TYR A 17 4.513 -2.684 0.754 1.00 0.00 C ATOM 274 O TYR A 17 5.635 -3.014 1.133 1.00 0.00 O ATOM 275 CB TYR A 17 2.665 -2.521 2.418 1.00 0.00 C ATOM 276 CG TYR A 17 3.317 -3.501 3.395 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.694 -3.075 4.652 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.528 -4.813 3.020 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.307 -3.998 5.573 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.141 -5.736 3.940 1.00 0.00 C ATOM 281 CZ TYR A 17 4.500 -5.282 5.171 1.00 0.00 C ATOM 282 OH TYR A 17 5.079 -6.154 6.040 1.00 0.00 O ATOM 0 H TYR A 17 1.866 -1.035 0.753 1.00 0.00 H new ATOM 0 HA TYR A 17 4.344 -1.128 2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.036 -1.829 2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.009 -3.075 1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.529 -2.049 4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.233 -5.147 2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.606 -3.677 6.560 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.312 -6.765 3.659 1.00 0.00 H new ATOM 0 HH TYR A 17 5.153 -7.036 5.618 1.00 0.00 H new ATOM 292 N ALA A 18 3.941 -3.110 -0.363 1.00 0.00 N ATOM 293 CA ALA A 18 4.634 -4.025 -1.255 1.00 0.00 C ATOM 294 C ALA A 18 5.850 -3.319 -1.860 1.00 0.00 C ATOM 295 O ALA A 18 6.923 -3.909 -1.970 1.00 0.00 O ATOM 296 CB ALA A 18 3.663 -4.531 -2.323 1.00 0.00 C ATOM 0 H ALA A 18 3.007 -2.839 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 18 4.997 -4.894 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.183 -5.217 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.833 -5.050 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.280 -3.687 -2.896 1.00 0.00 H new ATOM 302 N VAL A 19 5.639 -2.066 -2.236 1.00 0.00 N ATOM 303 CA VAL A 19 6.693 -1.286 -2.861 1.00 0.00 C ATOM 304 C VAL A 19 7.769 -0.965 -1.822 1.00 0.00 C ATOM 305 O VAL A 19 8.961 -1.072 -2.103 1.00 0.00 O ATOM 306 CB VAL A 19 6.101 -0.035 -3.515 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.201 0.960 -3.892 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.253 -0.403 -4.735 1.00 0.00 C ATOM 0 H VAL A 19 4.754 -1.572 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 19 7.170 -1.858 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 19 5.449 0.447 -2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.753 1.839 -4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.744 1.259 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.890 0.492 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.844 0.504 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.874 -0.919 -5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.436 -1.056 -4.427 1.00 0.00 H new ATOM 318 N LYS A 20 7.308 -0.576 -0.641 1.00 0.00 N ATOM 319 CA LYS A 20 8.216 -0.238 0.441 1.00 0.00 C ATOM 320 C LYS A 20 9.054 -1.466 0.800 1.00 0.00 C ATOM 321 O LYS A 20 10.260 -1.356 1.019 1.00 0.00 O ATOM 322 CB LYS A 20 7.442 0.345 1.626 1.00 0.00 C ATOM 323 CG LYS A 20 7.023 1.790 1.350 1.00 0.00 C ATOM 324 CD LYS A 20 8.109 2.771 1.797 1.00 0.00 C ATOM 325 CE LYS A 20 7.644 4.219 1.630 1.00 0.00 C ATOM 326 NZ LYS A 20 8.639 5.152 2.203 1.00 0.00 N ATOM 0 H LYS A 20 6.318 -0.488 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 20 8.910 0.542 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.558 -0.262 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.060 0.307 2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.828 1.919 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.092 2.009 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.364 2.586 2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.015 2.607 1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.496 4.440 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.681 4.357 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.308 6.130 2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.760 4.951 3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.549 5.031 1.715 1.00 0.00 H new ATOM 340 N LYS A 21 8.385 -2.608 0.847 1.00 0.00 N ATOM 341 CA LYS A 21 9.050 -3.853 1.193 1.00 0.00 C ATOM 342 C LYS A 21 10.127 -4.158 0.150 1.00 0.00 C ATOM 343 O LYS A 21 11.244 -4.534 0.498 1.00 0.00 O ATOM 344 CB LYS A 21 8.027 -4.977 1.368 1.00 0.00 C ATOM 345 CG LYS A 21 8.715 -6.294 1.731 1.00 0.00 C ATOM 346 CD LYS A 21 7.687 -7.393 2.006 1.00 0.00 C ATOM 347 CE LYS A 21 8.375 -8.727 2.301 1.00 0.00 C ATOM 348 NZ LYS A 21 7.372 -9.787 2.543 1.00 0.00 N ATOM 0 H LYS A 21 7.388 -2.698 0.651 1.00 0.00 H new ATOM 0 HA LYS A 21 9.554 -3.761 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.315 -4.707 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.458 -5.102 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.372 -6.601 0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.343 -6.150 2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.062 -7.107 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.028 -7.503 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.013 -9.007 1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.021 -8.624 3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.857 -10.685 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.780 -9.526 3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.772 -9.896 1.700 1.00 0.00 H new ATOM 362 N ALA A 22 9.751 -3.985 -1.110 1.00 0.00 N ATOM 363 CA ALA A 22 10.574 -4.461 -2.208 1.00 0.00 C ATOM 364 C ALA A 22 11.465 -3.322 -2.704 1.00 0.00 C ATOM 365 O ALA A 22 12.185 -3.476 -3.690 1.00 0.00 O ATOM 366 CB ALA A 22 9.675 -5.022 -3.313 1.00 0.00 C ATOM 0 H ALA A 22 8.888 -3.522 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 22 11.227 -5.268 -1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.292 -5.379 -4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.084 -5.848 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.008 -4.238 -3.672 1.00 0.00 H new