USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.691 X(o=-0.69,f=-0.52) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 13.196 -11.930 -23.199 1.00 21.33 N ATOM 310 CA PHE A 19 13.467 -10.671 -23.882 1.00 4.10 C ATOM 311 C PHE A 19 12.207 -9.814 -23.963 1.00 64.15 C ATOM 312 O PHE A 19 11.092 -10.332 -23.994 1.00 60.14 O ATOM 313 CB PHE A 19 14.010 -10.936 -25.288 1.00 54.41 C ATOM 314 CG PHE A 19 12.966 -11.428 -26.250 1.00 4.10 C ATOM 315 CD1 PHE A 19 12.719 -12.784 -26.389 1.00 75.12 C ATOM 316 CD2 PHE A 19 12.233 -10.535 -27.015 1.00 4.24 C ATOM 317 CE1 PHE A 19 11.760 -13.240 -27.274 1.00 53.42 C ATOM 318 CE2 PHE A 19 11.273 -10.985 -27.901 1.00 51.50 C ATOM 319 CZ PHE A 19 11.035 -12.339 -28.030 1.00 42.21 C ATOM 0 HA PHE A 19 14.217 -10.128 -23.307 1.00 4.10 H new ATOM 0 HB2 PHE A 19 14.449 -10.018 -25.679 1.00 54.41 H new ATOM 0 HB3 PHE A 19 14.812 -11.672 -25.227 1.00 54.41 H new ATOM 0 HD1 PHE A 19 13.282 -13.493 -25.800 1.00 75.12 H new ATOM 0 HD2 PHE A 19 12.414 -9.475 -26.918 1.00 4.24 H new ATOM 0 HE1 PHE A 19 11.578 -14.300 -27.374 1.00 53.42 H new ATOM 0 HE2 PHE A 19 10.709 -10.278 -28.492 1.00 51.50 H new ATOM 0 HZ PHE A 19 10.284 -12.693 -28.720 1.00 42.21 H new ATOM 329 N GLY A 20 12.395 -8.498 -23.997 1.00 71.13 N ATOM 330 CA GLY A 20 11.266 -7.590 -24.074 1.00 53.30 C ATOM 331 C GLY A 20 10.945 -6.950 -22.738 1.00 13.30 C ATOM 332 O GLY A 20 9.799 -6.976 -22.287 1.00 42.24 O ATOM 0 H GLY A 20 13.309 -8.045 -23.973 1.00 71.13 H new ATOM 0 HA2 GLY A 20 11.480 -6.810 -24.805 1.00 53.30 H new ATOM 0 HA3 GLY A 20 10.391 -8.132 -24.433 1.00 53.30 H new ATOM 336 N LYS A 21 11.959 -6.374 -22.101 1.00 34.03 N ATOM 337 CA LYS A 21 11.780 -5.724 -20.808 1.00 22.45 C ATOM 338 C LYS A 21 13.080 -5.077 -20.340 1.00 31.21 C ATOM 339 O LYS A 21 13.067 -4.015 -19.719 1.00 25.42 O ATOM 340 CB LYS A 21 11.299 -6.738 -19.767 1.00 4.15 C ATOM 341 CG LYS A 21 12.214 -7.942 -19.622 1.00 4.55 C ATOM 342 CD LYS A 21 13.260 -7.720 -18.542 1.00 5.10 C ATOM 343 CE LYS A 21 13.184 -8.790 -17.464 1.00 0.03 C ATOM 344 NZ LYS A 21 12.125 -8.492 -16.461 1.00 14.14 N ATOM 0 H LYS A 21 12.914 -6.344 -22.459 1.00 34.03 H new ATOM 0 HA LYS A 21 11.027 -4.944 -20.922 1.00 22.45 H new ATOM 0 HB2 LYS A 21 11.211 -6.241 -18.801 1.00 4.15 H new ATOM 0 HB3 LYS A 21 10.301 -7.081 -20.041 1.00 4.15 H new ATOM 0 HG2 LYS A 21 11.621 -8.824 -19.380 1.00 4.55 H new ATOM 0 HG3 LYS A 21 12.708 -8.141 -20.573 1.00 4.55 H new ATOM 0 HD2 LYS A 21 14.254 -7.724 -18.990 1.00 5.10 H new ATOM 0 HD3 LYS A 21 13.117 -6.738 -18.092 1.00 5.10 H new ATOM 0 HE2 LYS A 21 12.985 -9.757 -17.926 1.00 0.03 H new ATOM 0 HE3 LYS A 21 14.148 -8.869 -16.962 1.00 0.03 H new ATOM 0 HZ1 LYS A 21 12.105 -9.244 -15.743 1.00 14.14 H new ATOM 0 HZ2 LYS A 21 12.328 -7.581 -16.002 1.00 14.14 H new ATOM 0 HZ3 LYS A 21 11.201 -8.442 -16.936 1.00 14.14 H new ATOM 358 N GLY A 22 14.201 -5.724 -20.644 1.00 60.22 N ATOM 359 CA GLY A 22 15.493 -5.196 -20.248 1.00 43.53 C ATOM 360 C GLY A 22 16.646 -5.938 -20.894 1.00 21.41 C ATOM 361 O GLY A 22 17.665 -5.339 -21.237 1.00 30.53 O ATOM 0 H GLY A 22 14.237 -6.605 -21.158 1.00 60.22 H new ATOM 0 HA2 GLY A 22 15.548 -4.141 -20.516 1.00 43.53 H new ATOM 0 HA3 GLY A 22 15.589 -5.255 -19.164 1.00 43.53 H new ATOM 365 N ALA A 23 16.486 -7.247 -21.059 1.00 22.53 N ATOM 366 CA ALA A 23 17.522 -8.073 -21.668 1.00 11.24 C ATOM 367 C ALA A 23 17.864 -7.579 -23.069 1.00 73.44 C ATOM 368 O ALA A 23 19.028 -7.330 -23.383 1.00 1.11 O ATOM 369 CB ALA A 23 17.079 -9.528 -21.711 1.00 43.15 C ATOM 0 H ALA A 23 15.649 -7.758 -20.780 1.00 22.53 H new ATOM 0 HA ALA A 23 18.421 -7.997 -21.056 1.00 11.24 H new ATOM 0 HB1 ALA A 23 17.862 -10.133 -22.168 1.00 43.15 H new ATOM 0 HB2 ALA A 23 16.892 -9.882 -20.697 1.00 43.15 H new ATOM 0 HB3 ALA A 23 16.165 -9.613 -22.299 1.00 43.15 H new ATOM 375 N ILE A 24 16.843 -7.442 -23.908 1.00 54.44 N ATOM 376 CA ILE A 24 17.036 -6.978 -25.277 1.00 0.45 C ATOM 377 C ILE A 24 17.184 -5.461 -25.327 1.00 15.31 C ATOM 378 O ILE A 24 17.868 -4.921 -26.196 1.00 3.40 O ATOM 379 CB ILE A 24 15.866 -7.399 -26.185 1.00 15.34 C ATOM 380 CG1 ILE A 24 16.218 -7.155 -27.653 1.00 72.15 C ATOM 381 CG2 ILE A 24 14.602 -6.642 -25.805 1.00 14.13 C ATOM 382 CD1 ILE A 24 17.337 -8.037 -28.161 1.00 31.31 C ATOM 0 H ILE A 24 15.874 -7.646 -23.664 1.00 54.44 H new ATOM 0 HA ILE A 24 17.952 -7.443 -25.641 1.00 0.45 H new ATOM 0 HB ILE A 24 15.683 -8.465 -26.047 1.00 15.34 H new ATOM 0 HG12 ILE A 24 15.330 -7.321 -28.263 1.00 72.15 H new ATOM 0 HG13 ILE A 24 16.503 -6.111 -27.781 1.00 72.15 H new ATOM 0 HG21 ILE A 24 13.784 -6.950 -26.456 1.00 14.13 H new ATOM 0 HG22 ILE A 24 14.344 -6.861 -24.769 1.00 14.13 H new ATOM 0 HG23 ILE A 24 14.771 -5.571 -25.918 1.00 14.13 H new ATOM 0 HD11 ILE A 24 17.533 -7.809 -29.209 1.00 31.31 H new ATOM 0 HD12 ILE A 24 18.238 -7.855 -27.576 1.00 31.31 H new ATOM 0 HD13 ILE A 24 17.047 -9.083 -28.065 1.00 31.31 H new ATOM 394 N LYS A 25 16.538 -4.778 -24.388 1.00 13.51 N ATOM 395 CA LYS A 25 16.598 -3.322 -24.322 1.00 24.23 C ATOM 396 C LYS A 25 18.015 -2.850 -24.011 1.00 63.32 C ATOM 397 O LYS A 25 18.557 -1.988 -24.702 1.00 71.45 O ATOM 398 CB LYS A 25 15.631 -2.799 -23.258 1.00 54.20 C ATOM 399 CG LYS A 25 15.916 -1.371 -22.826 1.00 22.14 C ATOM 400 CD LYS A 25 14.633 -0.602 -22.558 1.00 23.21 C ATOM 401 CE LYS A 25 13.852 -1.207 -21.401 1.00 43.41 C ATOM 402 NZ LYS A 25 12.580 -0.475 -21.149 1.00 31.23 N ATOM 0 H LYS A 25 15.966 -5.209 -23.662 1.00 13.51 H new ATOM 0 HA LYS A 25 16.307 -2.927 -25.295 1.00 24.23 H new ATOM 0 HB2 LYS A 25 14.613 -2.857 -23.644 1.00 54.20 H new ATOM 0 HB3 LYS A 25 15.678 -3.450 -22.385 1.00 54.20 H new ATOM 0 HG2 LYS A 25 16.531 -1.378 -21.926 1.00 22.14 H new ATOM 0 HG3 LYS A 25 16.490 -0.863 -23.601 1.00 22.14 H new ATOM 0 HD2 LYS A 25 14.871 0.438 -22.334 1.00 23.21 H new ATOM 0 HD3 LYS A 25 14.014 -0.601 -23.455 1.00 23.21 H new ATOM 0 HE2 LYS A 25 13.633 -2.252 -21.618 1.00 43.41 H new ATOM 0 HE3 LYS A 25 14.466 -1.190 -20.500 1.00 43.41 H new ATOM 0 HZ1 LYS A 25 12.077 -0.917 -20.354 1.00 31.23 H new ATOM 0 HZ2 LYS A 25 12.790 0.517 -20.917 1.00 31.23 H new ATOM 0 HZ3 LYS A 25 11.983 -0.513 -22.000 1.00 31.23 H new ATOM 416 N GLU A 26 18.610 -3.422 -22.969 1.00 34.15 N ATOM 417 CA GLU A 26 19.964 -3.059 -22.568 1.00 70.14 C ATOM 418 C GLU A 26 20.993 -3.663 -23.520 1.00 53.22 C ATOM 419 O GLU A 26 22.187 -3.384 -23.419 1.00 73.30 O ATOM 420 CB GLU A 26 20.240 -3.527 -21.138 1.00 72.31 C ATOM 421 CG GLU A 26 20.534 -5.014 -21.030 1.00 70.14 C ATOM 422 CD GLU A 26 20.241 -5.568 -19.650 1.00 31.33 C ATOM 423 OE1 GLU A 26 19.810 -4.788 -18.776 1.00 13.33 O ATOM 424 OE2 GLU A 26 20.443 -6.783 -19.444 1.00 32.53 O ATOM 0 H GLU A 26 18.176 -4.139 -22.387 1.00 34.15 H new ATOM 0 HA GLU A 26 20.049 -1.973 -22.609 1.00 70.14 H new ATOM 0 HB2 GLU A 26 21.086 -2.968 -20.739 1.00 72.31 H new ATOM 0 HB3 GLU A 26 19.378 -3.289 -20.514 1.00 72.31 H new ATOM 0 HG2 GLU A 26 19.939 -5.553 -21.767 1.00 70.14 H new ATOM 0 HG3 GLU A 26 21.581 -5.192 -21.274 1.00 70.14 H new ATOM 431 N GLY A 27 20.519 -4.493 -24.445 1.00 44.41 N ATOM 432 CA GLY A 27 21.410 -5.124 -25.401 1.00 43.32 C ATOM 433 C GLY A 27 21.544 -4.326 -26.683 1.00 43.30 C ATOM 434 O GLY A 27 22.646 -4.157 -27.204 1.00 54.24 O ATOM 0 H GLY A 27 19.535 -4.739 -24.549 1.00 44.41 H new ATOM 0 HA2 GLY A 27 22.394 -5.248 -24.949 1.00 43.32 H new ATOM 0 HA3 GLY A 27 21.039 -6.122 -25.635 1.00 43.32 H new ATOM 438 N ASN A 28 20.419 -3.835 -27.193 1.00 63.11 N ATOM 439 CA ASN A 28 20.416 -3.052 -28.424 1.00 33.33 C ATOM 440 C ASN A 28 20.865 -1.619 -28.158 1.00 11.31 C ATOM 441 O ASN A 28 21.530 -1.000 -28.989 1.00 72.12 O ATOM 442 CB ASN A 28 19.019 -3.053 -29.049 1.00 65.54 C ATOM 443 CG ASN A 28 18.113 -2.001 -28.441 1.00 75.22 C ATOM 444 OD1 ASN A 28 17.884 -0.946 -29.033 1.00 34.12 O ATOM 445 ND2 ASN A 28 17.591 -2.285 -27.253 1.00 45.51 N ATOM 0 H ASN A 28 19.498 -3.965 -26.773 1.00 63.11 H new ATOM 0 HA ASN A 28 21.119 -3.511 -29.119 1.00 33.33 H new ATOM 0 HB2 ASN A 28 19.104 -2.879 -30.122 1.00 65.54 H new ATOM 0 HB3 ASN A 28 18.567 -4.036 -28.920 1.00 65.54 H new ATOM 0 HD21 ASN A 28 16.973 -1.616 -26.795 1.00 45.51 H new ATOM 0 HD22 ASN A 28 17.809 -3.172 -26.799 1.00 45.51 H new ATOM 452 N LYS A 29 20.497 -1.096 -26.993 1.00 5.11 N ATOM 453 CA LYS A 29 20.863 0.264 -26.615 1.00 22.13 C ATOM 454 C LYS A 29 22.320 0.331 -26.167 1.00 13.04 C ATOM 455 O LYS A 29 22.927 1.402 -26.155 1.00 72.04 O ATOM 456 CB LYS A 29 19.950 0.767 -25.494 1.00 62.41 C ATOM 457 CG LYS A 29 20.315 0.224 -24.123 1.00 53.10 C ATOM 458 CD LYS A 29 19.174 0.396 -23.134 1.00 70.10 C ATOM 459 CE LYS A 29 18.932 1.862 -22.811 1.00 44.52 C ATOM 460 NZ LYS A 29 18.931 2.114 -21.343 1.00 42.45 N ATOM 0 H LYS A 29 19.945 -1.594 -26.294 1.00 5.11 H new ATOM 0 HA LYS A 29 20.740 0.903 -27.490 1.00 22.13 H new ATOM 0 HB2 LYS A 29 19.989 1.856 -25.466 1.00 62.41 H new ATOM 0 HB3 LYS A 29 18.921 0.490 -25.723 1.00 62.41 H new ATOM 0 HG2 LYS A 29 20.571 -0.832 -24.205 1.00 53.10 H new ATOM 0 HG3 LYS A 29 21.201 0.738 -23.751 1.00 53.10 H new ATOM 0 HD2 LYS A 29 18.265 -0.042 -23.546 1.00 70.10 H new ATOM 0 HD3 LYS A 29 19.401 -0.147 -22.217 1.00 70.10 H new ATOM 0 HE2 LYS A 29 19.704 2.470 -23.283 1.00 44.52 H new ATOM 0 HE3 LYS A 29 17.977 2.174 -23.234 1.00 44.52 H new ATOM 0 HZ1 LYS A 29 18.763 3.125 -21.164 1.00 42.45 H new ATOM 0 HZ2 LYS A 29 18.178 1.553 -20.895 1.00 42.45 H new ATOM 0 HZ3 LYS A 29 19.851 1.840 -20.943 1.00 42.45 H new ATOM 474 N ASP A 30 22.874 -0.819 -25.800 1.00 4.14 N ATOM 475 CA ASP A 30 24.261 -0.891 -25.353 1.00 51.22 C ATOM 476 C ASP A 30 25.213 -0.458 -26.464 1.00 74.43 C ATOM 477 O ASP A 30 26.375 -0.140 -26.212 1.00 51.22 O ATOM 478 CB ASP A 30 24.600 -2.311 -24.899 1.00 34.43 C ATOM 479 CG ASP A 30 24.981 -2.375 -23.433 1.00 2.32 C ATOM 480 OD1 ASP A 30 25.552 -1.387 -22.926 1.00 25.03 O ATOM 481 OD2 ASP A 30 24.709 -3.412 -22.793 1.00 22.32 O ATOM 0 H ASP A 30 22.385 -1.714 -25.803 1.00 4.14 H new ATOM 0 HA ASP A 30 24.381 -0.210 -24.510 1.00 51.22 H new ATOM 0 HB2 ASP A 30 23.743 -2.961 -25.077 1.00 34.43 H new ATOM 0 HB3 ASP A 30 25.422 -2.696 -25.502 1.00 34.43 H new