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 -2.954 2.215 1.193 1.00 0.00 N ATOM 210 CA LYS A 13 -1.830 2.272 2.112 1.00 0.00 C ATOM 211 C LYS A 13 -1.240 0.871 2.278 1.00 0.00 C ATOM 212 O LYS A 13 -0.042 0.723 2.520 1.00 0.00 O ATOM 213 CB LYS A 13 -2.249 2.924 3.432 1.00 0.00 C ATOM 214 CG LYS A 13 -2.419 4.435 3.267 1.00 0.00 C ATOM 215 CD LYS A 13 -1.076 5.156 3.396 1.00 0.00 C ATOM 216 CE LYS A 13 -1.255 6.672 3.292 1.00 0.00 C ATOM 217 NZ LYS A 13 0.053 7.357 3.392 1.00 0.00 N ATOM 0 HA LYS A 13 -1.040 2.905 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.185 2.485 3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.499 2.720 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.859 4.651 2.294 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.111 4.811 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.615 4.905 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.398 4.812 2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.732 6.924 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.916 7.021 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.087 8.385 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.494 7.131 4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.672 7.037 2.620 1.00 0.00 H new ATOM 231 N ALA A 14 -2.106 -0.121 2.142 1.00 0.00 N ATOM 232 CA ALA A 14 -1.674 -1.507 2.206 1.00 0.00 C ATOM 233 C ALA A 14 -0.747 -1.803 1.026 1.00 0.00 C ATOM 234 O ALA A 14 0.272 -2.474 1.185 1.00 0.00 O ATOM 235 CB ALA A 14 -2.899 -2.423 2.229 1.00 0.00 C ATOM 0 H ALA A 14 -3.106 0.007 1.988 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.112 -1.692 3.121 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.575 -3.463 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.509 -2.192 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.487 -2.267 1.324 1.00 0.00 H new ATOM 241 N ILE A 15 -1.132 -1.288 -0.133 1.00 0.00 N ATOM 242 CA ILE A 15 -0.348 -1.489 -1.339 1.00 0.00 C ATOM 243 C ILE A 15 0.971 -0.722 -1.218 1.00 0.00 C ATOM 244 O ILE A 15 2.031 -1.245 -1.561 1.00 0.00 O ATOM 245 CB ILE A 15 -1.166 -1.116 -2.577 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.315 -2.104 -2.794 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.268 -1.001 -3.812 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.444 -1.461 -3.601 1.00 0.00 C ATOM 0 H ILE A 15 -1.977 -0.732 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.094 -2.542 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.612 -0.136 -2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.947 -2.987 -3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.698 -2.440 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.873 -0.735 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.484 -0.230 -3.644 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.225 -1.956 -3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.248 -2.183 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.826 -0.593 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.064 -1.148 -4.573 1.00 0.00 H new ATOM 260 N SER A 16 0.863 0.505 -0.731 1.00 0.00 N ATOM 261 CA SER A 16 2.028 1.361 -0.594 1.00 0.00 C ATOM 262 C SER A 16 3.053 0.704 0.333 1.00 0.00 C ATOM 263 O SER A 16 4.252 0.730 0.057 1.00 0.00 O ATOM 264 CB SER A 16 1.638 2.740 -0.059 1.00 0.00 C ATOM 265 OG SER A 16 0.823 3.459 -0.981 1.00 0.00 O ATOM 0 H SER A 16 -0.014 0.927 -0.426 1.00 0.00 H new ATOM 0 HA SER A 16 2.472 1.495 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.104 2.625 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.539 3.315 0.153 1.00 0.00 H new ATOM 0 HG SER A 16 0.594 4.333 -0.602 1.00 0.00 H new ATOM 271 N TYR A 17 2.545 0.130 1.413 1.00 0.00 N ATOM 272 CA TYR A 17 3.404 -0.510 2.395 1.00 0.00 C ATOM 273 C TYR A 17 4.013 -1.796 1.836 1.00 0.00 C ATOM 274 O TYR A 17 5.153 -2.136 2.151 1.00 0.00 O ATOM 275 CB TYR A 17 2.502 -0.860 3.580 1.00 0.00 C ATOM 276 CG TYR A 17 3.231 -1.548 4.736 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.858 -0.790 5.705 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.263 -2.926 4.809 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.545 -1.439 6.793 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.950 -3.573 5.897 1.00 0.00 C ATOM 281 CZ TYR A 17 4.556 -2.798 6.835 1.00 0.00 C ATOM 282 OH TYR A 17 5.205 -3.409 7.862 1.00 0.00 O ATOM 0 H TYR A 17 1.549 0.095 1.630 1.00 0.00 H new ATOM 0 HA TYR A 17 4.225 0.150 2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.036 0.053 3.950 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.699 -1.510 3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.834 0.288 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.773 -3.519 4.051 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.040 -0.859 7.558 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.983 -4.650 5.966 1.00 0.00 H new ATOM 0 HH TYR A 17 5.130 -4.381 7.764 1.00 0.00 H new ATOM 292 N ALA A 18 3.227 -2.479 1.016 1.00 0.00 N ATOM 293 CA ALA A 18 3.679 -3.715 0.402 1.00 0.00 C ATOM 294 C ALA A 18 4.836 -3.413 -0.553 1.00 0.00 C ATOM 295 O ALA A 18 5.821 -4.148 -0.592 1.00 0.00 O ATOM 296 CB ALA A 18 2.502 -4.394 -0.304 1.00 0.00 C ATOM 0 H ALA A 18 2.279 -2.199 0.763 1.00 0.00 H new ATOM 0 HA ALA A 18 4.049 -4.406 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.841 -5.322 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.720 -4.614 0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.107 -3.730 -1.073 1.00 0.00 H new ATOM 302 N VAL A 19 4.676 -2.330 -1.300 1.00 0.00 N ATOM 303 CA VAL A 19 5.675 -1.946 -2.283 1.00 0.00 C ATOM 304 C VAL A 19 6.930 -1.451 -1.561 1.00 0.00 C ATOM 305 O VAL A 19 8.047 -1.805 -1.936 1.00 0.00 O ATOM 306 CB VAL A 19 5.091 -0.910 -3.245 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.194 -0.248 -4.074 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.030 -1.540 -4.149 1.00 0.00 C ATOM 0 H VAL A 19 3.870 -1.707 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 19 5.965 -2.805 -2.888 1.00 0.00 H new ATOM 0 HB VAL A 19 4.608 -0.135 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.752 0.484 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.899 0.251 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.718 -1.007 -4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.630 -0.783 -4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.479 -2.344 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.223 -1.943 -3.537 1.00 0.00 H new ATOM 318 N LYS A 20 6.705 -0.639 -0.539 1.00 0.00 N ATOM 319 CA LYS A 20 7.803 -0.095 0.241 1.00 0.00 C ATOM 320 C LYS A 20 8.586 -1.241 0.883 1.00 0.00 C ATOM 321 O LYS A 20 9.815 -1.228 0.897 1.00 0.00 O ATOM 322 CB LYS A 20 7.288 0.937 1.246 1.00 0.00 C ATOM 323 CG LYS A 20 6.951 2.259 0.553 1.00 0.00 C ATOM 324 CD LYS A 20 8.176 3.173 0.494 1.00 0.00 C ATOM 325 CE LYS A 20 7.813 4.538 -0.098 1.00 0.00 C ATOM 326 NZ LYS A 20 8.969 5.459 -0.023 1.00 0.00 N ATOM 0 H LYS A 20 5.778 -0.344 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 20 8.497 0.442 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.402 0.550 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.041 1.108 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.590 2.063 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.144 2.760 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.585 3.304 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.954 2.706 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.501 4.420 -1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.967 4.962 0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.706 6.380 -0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.248 5.585 0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.766 5.060 -0.559 1.00 0.00 H new ATOM 340 N LYS A 21 7.840 -2.206 1.401 1.00 0.00 N ATOM 341 CA LYS A 21 8.448 -3.347 2.065 1.00 0.00 C ATOM 342 C LYS A 21 9.304 -4.121 1.060 1.00 0.00 C ATOM 343 O LYS A 21 10.428 -4.511 1.369 1.00 0.00 O ATOM 344 CB LYS A 21 7.379 -4.202 2.748 1.00 0.00 C ATOM 345 CG LYS A 21 8.007 -5.408 3.451 1.00 0.00 C ATOM 346 CD LYS A 21 6.951 -6.206 4.218 1.00 0.00 C ATOM 347 CE LYS A 21 7.567 -7.447 4.866 1.00 0.00 C ATOM 348 NZ LYS A 21 6.526 -8.241 5.557 1.00 0.00 N ATOM 0 H LYS A 21 6.820 -2.221 1.374 1.00 0.00 H new ATOM 0 HA LYS A 21 9.114 -3.013 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.833 -3.598 3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.655 -4.544 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.491 -6.051 2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.783 -5.070 4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.500 -5.576 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.151 -6.504 3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.054 -8.058 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.337 -7.149 5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.961 -9.080 5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.080 -7.660 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.805 -8.541 4.870 1.00 0.00 H new ATOM 362 N ALA A 22 8.739 -4.317 -0.122 1.00 0.00 N ATOM 363 CA ALA A 22 9.322 -5.235 -1.086 1.00 0.00 C ATOM 364 C ALA A 22 10.212 -4.452 -2.055 1.00 0.00 C ATOM 365 O ALA A 22 10.739 -5.016 -3.012 1.00 0.00 O ATOM 366 CB ALA A 22 8.207 -5.997 -1.805 1.00 0.00 C ATOM 0 H ALA A 22 7.884 -3.856 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 22 9.949 -5.972 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.644 -6.685 -2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.622 -6.559 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.559 -5.290 -2.323 1.00 0.00 H new