USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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+ -164:sc=-0.00794 (180deg=-0.0818) USER MOD Single : A 28 ASN : amide:sc= -0.728 X(o=-0.73,f=-0.45) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= -0.0903 (180deg=-0.565) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 10.842 -6.538 -24.972 1.00 32.44 N ATOM 310 CA PHE A 19 11.688 -5.850 -25.939 1.00 51.23 C ATOM 311 C PHE A 19 10.953 -4.664 -26.558 1.00 32.31 C ATOM 312 O PHE A 19 9.724 -4.647 -26.624 1.00 25.23 O ATOM 313 CB PHE A 19 12.134 -6.817 -27.038 1.00 24.04 C ATOM 314 CG PHE A 19 11.038 -7.180 -27.998 1.00 64.33 C ATOM 315 CD1 PHE A 19 10.163 -8.216 -27.712 1.00 45.12 C ATOM 316 CD2 PHE A 19 10.883 -6.486 -29.187 1.00 52.11 C ATOM 317 CE1 PHE A 19 9.155 -8.553 -28.595 1.00 12.31 C ATOM 318 CE2 PHE A 19 9.876 -6.818 -30.074 1.00 15.14 C ATOM 319 CZ PHE A 19 9.010 -7.852 -29.776 1.00 72.04 C ATOM 0 HA PHE A 19 12.567 -5.477 -25.414 1.00 51.23 H new ATOM 0 HB2 PHE A 19 12.958 -6.369 -27.593 1.00 24.04 H new ATOM 0 HB3 PHE A 19 12.518 -7.727 -26.576 1.00 24.04 H new ATOM 0 HD1 PHE A 19 10.270 -8.766 -26.789 1.00 45.12 H new ATOM 0 HD2 PHE A 19 11.557 -5.676 -29.424 1.00 52.11 H new ATOM 0 HE1 PHE A 19 8.481 -9.364 -28.362 1.00 12.31 H new ATOM 0 HE2 PHE A 19 9.767 -6.270 -30.998 1.00 15.14 H new ATOM 0 HZ PHE A 19 8.221 -8.112 -30.466 1.00 72.04 H new ATOM 329 N GLY A 20 11.715 -3.673 -27.010 1.00 63.22 N ATOM 330 CA GLY A 20 11.120 -2.497 -27.617 1.00 1.12 C ATOM 331 C GLY A 20 11.054 -1.322 -26.661 1.00 65.13 C ATOM 332 O GLY A 20 10.024 -0.657 -26.552 1.00 41.04 O ATOM 0 H GLY A 20 12.734 -3.664 -26.967 1.00 63.22 H new ATOM 0 HA2 GLY A 20 11.698 -2.214 -28.497 1.00 1.12 H new ATOM 0 HA3 GLY A 20 10.114 -2.739 -27.961 1.00 1.12 H new ATOM 336 N LYS A 21 12.157 -1.066 -25.965 1.00 14.32 N ATOM 337 CA LYS A 21 12.221 0.036 -25.012 1.00 44.54 C ATOM 338 C LYS A 21 13.616 0.149 -24.404 1.00 73.31 C ATOM 339 O LYS A 21 14.097 1.247 -24.129 1.00 60.02 O ATOM 340 CB LYS A 21 11.184 -0.158 -23.904 1.00 61.23 C ATOM 341 CG LYS A 21 11.297 -1.496 -23.194 1.00 12.12 C ATOM 342 CD LYS A 21 12.215 -1.410 -21.986 1.00 64.44 C ATOM 343 CE LYS A 21 11.467 -1.700 -20.695 1.00 35.23 C ATOM 344 NZ LYS A 21 11.410 -3.159 -20.402 1.00 20.23 N ATOM 0 H LYS A 21 13.018 -1.607 -26.043 1.00 14.32 H new ATOM 0 HA LYS A 21 12.001 0.959 -25.548 1.00 44.54 H new ATOM 0 HB2 LYS A 21 11.292 0.643 -23.172 1.00 61.23 H new ATOM 0 HB3 LYS A 21 10.186 -0.066 -24.332 1.00 61.23 H new ATOM 0 HG2 LYS A 21 10.307 -1.826 -22.877 1.00 12.12 H new ATOM 0 HG3 LYS A 21 11.676 -2.246 -23.888 1.00 12.12 H new ATOM 0 HD2 LYS A 21 13.035 -2.119 -22.100 1.00 64.44 H new ATOM 0 HD3 LYS A 21 12.659 -0.416 -21.935 1.00 64.44 H new ATOM 0 HE2 LYS A 21 11.955 -1.183 -19.869 1.00 35.23 H new ATOM 0 HE3 LYS A 21 10.454 -1.304 -20.766 1.00 35.23 H new ATOM 0 HZ1 LYS A 21 10.892 -3.315 -19.514 1.00 20.23 H new ATOM 0 HZ2 LYS A 21 10.922 -3.650 -21.178 1.00 20.23 H new ATOM 0 HZ3 LYS A 21 12.376 -3.532 -20.309 1.00 20.23 H new ATOM 358 N GLY A 22 14.260 -0.996 -24.198 1.00 4.23 N ATOM 359 CA GLY A 22 15.594 -1.003 -23.625 1.00 33.14 C ATOM 360 C GLY A 22 16.189 -2.396 -23.559 1.00 13.33 C ATOM 361 O GLY A 22 17.398 -2.568 -23.704 1.00 25.52 O ATOM 0 H GLY A 22 13.882 -1.918 -24.417 1.00 4.23 H new ATOM 0 HA2 GLY A 22 16.245 -0.361 -24.219 1.00 33.14 H new ATOM 0 HA3 GLY A 22 15.557 -0.579 -22.622 1.00 33.14 H new ATOM 365 N ALA A 23 15.337 -3.392 -23.337 1.00 50.45 N ATOM 366 CA ALA A 23 15.786 -4.776 -23.253 1.00 15.12 C ATOM 367 C ALA A 23 16.602 -5.164 -24.481 1.00 22.44 C ATOM 368 O ALA A 23 17.782 -5.499 -24.372 1.00 62.31 O ATOM 369 CB ALA A 23 14.594 -5.708 -23.093 1.00 13.04 C ATOM 0 H ALA A 23 14.333 -3.266 -23.212 1.00 50.45 H new ATOM 0 HA ALA A 23 16.428 -4.871 -22.378 1.00 15.12 H new ATOM 0 HB1 ALA A 23 14.944 -6.739 -23.032 1.00 13.04 H new ATOM 0 HB2 ALA A 23 14.053 -5.453 -22.182 1.00 13.04 H new ATOM 0 HB3 ALA A 23 13.930 -5.601 -23.951 1.00 13.04 H new ATOM 375 N ILE A 24 15.967 -5.118 -25.647 1.00 31.33 N ATOM 376 CA ILE A 24 16.636 -5.465 -26.895 1.00 34.35 C ATOM 377 C ILE A 24 17.520 -4.322 -27.380 1.00 64.34 C ATOM 378 O ILE A 24 18.535 -4.545 -28.041 1.00 22.20 O ATOM 379 CB ILE A 24 15.621 -5.819 -27.998 1.00 13.43 C ATOM 380 CG1 ILE A 24 16.337 -6.430 -29.204 1.00 3.53 C ATOM 381 CG2 ILE A 24 14.836 -4.582 -28.411 1.00 61.43 C ATOM 382 CD1 ILE A 24 16.998 -7.757 -28.905 1.00 71.22 C ATOM 0 H ILE A 24 14.990 -4.844 -25.754 1.00 31.33 H new ATOM 0 HA ILE A 24 17.255 -6.338 -26.690 1.00 34.35 H new ATOM 0 HB ILE A 24 14.921 -6.556 -27.604 1.00 13.43 H new ATOM 0 HG12 ILE A 24 15.619 -6.565 -30.013 1.00 3.53 H new ATOM 0 HG13 ILE A 24 17.092 -5.730 -29.562 1.00 3.53 H new ATOM 0 HG21 ILE A 24 14.123 -4.847 -29.191 1.00 61.43 H new ATOM 0 HG22 ILE A 24 14.300 -4.186 -27.548 1.00 61.43 H new ATOM 0 HG23 ILE A 24 15.523 -3.825 -28.790 1.00 61.43 H new ATOM 0 HD11 ILE A 24 17.486 -8.131 -29.805 1.00 71.22 H new ATOM 0 HD12 ILE A 24 17.740 -7.625 -28.118 1.00 71.22 H new ATOM 0 HD13 ILE A 24 16.245 -8.473 -28.576 1.00 71.22 H new ATOM 394 N LYS A 25 17.130 -3.097 -27.048 1.00 10.45 N ATOM 395 CA LYS A 25 17.888 -1.917 -27.446 1.00 42.24 C ATOM 396 C LYS A 25 19.298 -1.954 -26.865 1.00 60.03 C ATOM 397 O LYS A 25 20.280 -1.782 -27.586 1.00 63.11 O ATOM 398 CB LYS A 25 17.170 -0.645 -26.989 1.00 61.12 C ATOM 399 CG LYS A 25 16.353 0.019 -28.084 1.00 33.22 C ATOM 400 CD LYS A 25 15.780 1.349 -27.623 1.00 64.05 C ATOM 401 CE LYS A 25 14.260 1.329 -27.617 1.00 15.02 C ATOM 402 NZ LYS A 25 13.700 1.210 -28.992 1.00 23.22 N ATOM 0 H LYS A 25 16.292 -2.895 -26.503 1.00 10.45 H new ATOM 0 HA LYS A 25 17.962 -1.914 -28.533 1.00 42.24 H new ATOM 0 HB2 LYS A 25 16.513 -0.889 -26.154 1.00 61.12 H new ATOM 0 HB3 LYS A 25 17.908 0.065 -26.617 1.00 61.12 H new ATOM 0 HG2 LYS A 25 16.979 0.176 -28.962 1.00 33.22 H new ATOM 0 HG3 LYS A 25 15.541 -0.643 -28.386 1.00 33.22 H new ATOM 0 HD2 LYS A 25 16.146 1.576 -26.622 1.00 64.05 H new ATOM 0 HD3 LYS A 25 16.132 2.145 -28.279 1.00 64.05 H new ATOM 0 HE2 LYS A 25 13.910 0.494 -27.009 1.00 15.02 H new ATOM 0 HE3 LYS A 25 13.887 2.241 -27.151 1.00 15.02 H new ATOM 0 HZ1 LYS A 25 12.693 1.469 -28.980 1.00 23.22 H new ATOM 0 HZ2 LYS A 25 14.214 1.848 -29.633 1.00 23.22 H new ATOM 0 HZ3 LYS A 25 13.802 0.230 -29.325 1.00 23.22 H new ATOM 416 N GLU A 26 19.389 -2.181 -25.559 1.00 10.15 N ATOM 417 CA GLU A 26 20.679 -2.241 -24.882 1.00 65.23 C ATOM 418 C GLU A 26 21.383 -3.565 -25.169 1.00 52.33 C ATOM 419 O GLU A 26 22.528 -3.771 -24.770 1.00 41.22 O ATOM 420 CB GLU A 26 20.498 -2.064 -23.373 1.00 43.03 C ATOM 421 CG GLU A 26 19.998 -3.314 -22.669 1.00 55.05 C ATOM 422 CD GLU A 26 19.312 -3.007 -21.352 1.00 50.23 C ATOM 423 OE1 GLU A 26 20.002 -2.557 -20.414 1.00 65.21 O ATOM 424 OE2 GLU A 26 18.084 -3.216 -21.260 1.00 61.03 O ATOM 0 H GLU A 26 18.585 -2.326 -24.948 1.00 10.15 H new ATOM 0 HA GLU A 26 21.298 -1.429 -25.264 1.00 65.23 H new ATOM 0 HB2 GLU A 26 21.450 -1.766 -22.934 1.00 43.03 H new ATOM 0 HB3 GLU A 26 19.796 -1.250 -23.193 1.00 43.03 H new ATOM 0 HG2 GLU A 26 19.303 -3.841 -23.322 1.00 55.05 H new ATOM 0 HG3 GLU A 26 20.837 -3.986 -22.489 1.00 55.05 H new ATOM 431 N GLY A 27 20.687 -4.460 -25.864 1.00 50.54 N ATOM 432 CA GLY A 27 21.259 -5.752 -26.193 1.00 25.04 C ATOM 433 C GLY A 27 21.886 -5.775 -27.573 1.00 34.21 C ATOM 434 O GLY A 27 23.010 -6.243 -27.744 1.00 5.14 O ATOM 0 H GLY A 27 19.737 -4.313 -26.205 1.00 50.54 H new ATOM 0 HA2 GLY A 27 22.013 -6.011 -25.450 1.00 25.04 H new ATOM 0 HA3 GLY A 27 20.482 -6.514 -26.138 1.00 25.04 H new ATOM 438 N ASN A 28 21.154 -5.270 -28.561 1.00 64.12 N ATOM 439 CA ASN A 28 21.644 -5.237 -29.934 1.00 43.25 C ATOM 440 C ASN A 28 22.739 -4.187 -30.096 1.00 42.22 C ATOM 441 O ASN A 28 23.679 -4.367 -30.871 1.00 73.23 O ATOM 442 CB ASN A 28 20.495 -4.944 -30.901 1.00 72.30 C ATOM 443 CG ASN A 28 20.232 -3.459 -31.054 1.00 44.45 C ATOM 444 OD1 ASN A 28 20.532 -2.868 -32.092 1.00 43.11 O ATOM 445 ND2 ASN A 28 19.670 -2.847 -30.019 1.00 33.35 N ATOM 0 H ASN A 28 20.220 -4.878 -28.436 1.00 64.12 H new ATOM 0 HA ASN A 28 22.065 -6.215 -30.166 1.00 43.25 H new ATOM 0 HB2 ASN A 28 20.727 -5.371 -31.877 1.00 72.30 H new ATOM 0 HB3 ASN A 28 19.590 -5.436 -30.545 1.00 72.30 H new ATOM 0 HD21 ASN A 28 19.470 -1.848 -30.064 1.00 33.35 H new ATOM 0 HD22 ASN A 28 19.438 -3.376 -29.178 1.00 33.35 H new ATOM 452 N LYS A 29 22.612 -3.089 -29.359 1.00 10.13 N ATOM 453 CA LYS A 29 23.590 -2.010 -29.417 1.00 44.53 C ATOM 454 C LYS A 29 24.849 -2.373 -28.636 1.00 11.23 C ATOM 455 O LYS A 29 25.935 -1.870 -28.922 1.00 5.44 O ATOM 456 CB LYS A 29 22.988 -0.717 -28.863 1.00 1.34 C ATOM 457 CG LYS A 29 22.926 -0.677 -27.345 1.00 43.55 C ATOM 458 CD LYS A 29 22.059 0.470 -26.853 1.00 4.12 C ATOM 459 CE LYS A 29 22.701 1.189 -25.676 1.00 25.51 C ATOM 460 NZ LYS A 29 24.002 1.811 -26.049 1.00 21.24 N ATOM 0 H LYS A 29 21.840 -2.923 -28.714 1.00 10.13 H new ATOM 0 HA LYS A 29 23.863 -1.858 -30.461 1.00 44.53 H new ATOM 0 HB2 LYS A 29 23.577 0.129 -29.217 1.00 1.34 H new ATOM 0 HB3 LYS A 29 21.981 -0.594 -29.263 1.00 1.34 H new ATOM 0 HG2 LYS A 29 22.529 -1.621 -26.971 1.00 43.55 H new ATOM 0 HG3 LYS A 29 23.933 -0.572 -26.941 1.00 43.55 H new ATOM 0 HD2 LYS A 29 21.893 1.177 -27.666 1.00 4.12 H new ATOM 0 HD3 LYS A 29 21.082 0.088 -26.558 1.00 4.12 H new ATOM 0 HE2 LYS A 29 22.023 1.959 -25.307 1.00 25.51 H new ATOM 0 HE3 LYS A 29 22.857 0.483 -24.860 1.00 25.51 H new ATOM 0 HZ1 LYS A 29 24.185 2.629 -25.434 1.00 21.24 H new ATOM 0 HZ2 LYS A 29 24.765 1.114 -25.934 1.00 21.24 H new ATOM 0 HZ3 LYS A 29 23.965 2.125 -27.040 1.00 21.24 H new ATOM 474 N ASP A 30 24.695 -3.250 -27.650 1.00 12.32 N ATOM 475 CA ASP A 30 25.820 -3.682 -26.829 1.00 35.44 C ATOM 476 C ASP A 30 26.925 -4.280 -27.693 1.00 63.20 C ATOM 477 O ASP A 30 28.097 -4.269 -27.317 1.00 5.53 O ATOM 478 CB ASP A 30 25.357 -4.706 -25.791 1.00 32.13 C ATOM 479 CG ASP A 30 25.544 -4.214 -24.369 1.00 22.40 C ATOM 480 OD1 ASP A 30 25.349 -3.004 -24.129 1.00 21.33 O ATOM 481 OD2 ASP A 30 25.885 -5.040 -23.496 1.00 43.33 O ATOM 0 H ASP A 30 23.802 -3.676 -27.400 1.00 12.32 H new ATOM 0 HA ASP A 30 26.219 -2.808 -26.314 1.00 35.44 H new ATOM 0 HB2 ASP A 30 24.305 -4.937 -25.957 1.00 32.13 H new ATOM 0 HB3 ASP A 30 25.912 -5.634 -25.927 1.00 32.13 H new