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= -0.646 X(o=-0.65,f=-0.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 14.172 -11.118 -22.485 1.00 33.34 N ATOM 310 CA PHE A 19 14.522 -10.087 -23.455 1.00 31.24 C ATOM 311 C PHE A 19 13.269 -9.476 -24.075 1.00 12.13 C ATOM 312 O PHE A 19 12.261 -10.156 -24.263 1.00 40.20 O ATOM 313 CB PHE A 19 15.415 -10.671 -24.551 1.00 74.05 C ATOM 314 CG PHE A 19 14.700 -11.633 -25.457 1.00 62.11 C ATOM 315 CD1 PHE A 19 13.998 -11.175 -26.561 1.00 23.25 C ATOM 316 CD2 PHE A 19 14.731 -12.995 -25.205 1.00 60.23 C ATOM 317 CE1 PHE A 19 13.339 -12.058 -27.395 1.00 24.32 C ATOM 318 CE2 PHE A 19 14.074 -13.883 -26.036 1.00 63.25 C ATOM 319 CZ PHE A 19 13.378 -13.414 -27.133 1.00 45.03 C ATOM 0 HA PHE A 19 15.067 -9.301 -22.932 1.00 31.24 H new ATOM 0 HB2 PHE A 19 15.823 -9.856 -25.149 1.00 74.05 H new ATOM 0 HB3 PHE A 19 16.260 -11.180 -24.087 1.00 74.05 H new ATOM 0 HD1 PHE A 19 13.966 -10.116 -26.772 1.00 23.25 H new ATOM 0 HD2 PHE A 19 15.275 -13.367 -24.349 1.00 60.23 H new ATOM 0 HE1 PHE A 19 12.794 -11.688 -28.251 1.00 24.32 H new ATOM 0 HE2 PHE A 19 14.105 -14.942 -25.828 1.00 63.25 H new ATOM 0 HZ PHE A 19 12.865 -14.106 -27.785 1.00 45.03 H new ATOM 329 N GLY A 20 13.340 -8.186 -24.390 1.00 24.03 N ATOM 330 CA GLY A 20 12.206 -7.504 -24.984 1.00 41.44 C ATOM 331 C GLY A 20 11.556 -6.520 -24.031 1.00 64.13 C ATOM 332 O GLY A 20 10.333 -6.389 -24.001 1.00 35.12 O ATOM 0 H GLY A 20 14.163 -7.602 -24.244 1.00 24.03 H new ATOM 0 HA2 GLY A 20 12.532 -6.976 -25.880 1.00 41.44 H new ATOM 0 HA3 GLY A 20 11.468 -8.241 -25.300 1.00 41.44 H new ATOM 336 N LYS A 21 12.377 -5.827 -23.249 1.00 33.01 N ATOM 337 CA LYS A 21 11.876 -4.850 -22.289 1.00 60.21 C ATOM 338 C LYS A 21 12.993 -3.919 -21.828 1.00 55.21 C ATOM 339 O LYS A 21 12.781 -2.719 -21.654 1.00 63.41 O ATOM 340 CB LYS A 21 11.259 -5.560 -21.082 1.00 71.52 C ATOM 341 CG LYS A 21 12.041 -6.782 -20.630 1.00 13.41 C ATOM 342 CD LYS A 21 11.554 -8.043 -21.323 1.00 64.31 C ATOM 343 CE LYS A 21 11.063 -9.076 -20.320 1.00 62.24 C ATOM 344 NZ LYS A 21 9.634 -8.864 -19.961 1.00 11.14 N ATOM 0 H LYS A 21 13.392 -5.924 -23.261 1.00 33.01 H new ATOM 0 HA LYS A 21 11.109 -4.253 -22.782 1.00 60.21 H new ATOM 0 HB2 LYS A 21 11.190 -4.856 -20.253 1.00 71.52 H new ATOM 0 HB3 LYS A 21 10.241 -5.861 -21.329 1.00 71.52 H new ATOM 0 HG2 LYS A 21 13.100 -6.636 -20.841 1.00 13.41 H new ATOM 0 HG3 LYS A 21 11.944 -6.898 -19.551 1.00 13.41 H new ATOM 0 HD2 LYS A 21 10.748 -7.792 -22.013 1.00 64.31 H new ATOM 0 HD3 LYS A 21 12.362 -8.468 -21.918 1.00 64.31 H new ATOM 0 HE2 LYS A 21 11.188 -10.075 -20.737 1.00 62.24 H new ATOM 0 HE3 LYS A 21 11.675 -9.027 -19.419 1.00 62.24 H new ATOM 0 HZ1 LYS A 21 9.337 -9.588 -19.276 1.00 11.14 H new ATOM 0 HZ2 LYS A 21 9.518 -7.920 -19.540 1.00 11.14 H new ATOM 0 HZ3 LYS A 21 9.047 -8.936 -20.816 1.00 11.14 H new ATOM 358 N GLY A 22 14.182 -4.479 -21.633 1.00 64.51 N ATOM 359 CA GLY A 22 15.314 -3.684 -21.195 1.00 45.04 C ATOM 360 C GLY A 22 16.641 -4.367 -21.463 1.00 40.11 C ATOM 361 O GLY A 22 17.619 -3.716 -21.828 1.00 44.22 O ATOM 0 H GLY A 22 14.382 -5.470 -21.771 1.00 64.51 H new ATOM 0 HA2 GLY A 22 15.296 -2.720 -21.704 1.00 45.04 H new ATOM 0 HA3 GLY A 22 15.221 -3.483 -20.128 1.00 45.04 H new ATOM 365 N ALA A 23 16.675 -5.683 -21.280 1.00 10.33 N ATOM 366 CA ALA A 23 17.891 -6.454 -21.504 1.00 62.22 C ATOM 367 C ALA A 23 18.411 -6.258 -22.924 1.00 63.22 C ATOM 368 O ALA A 23 19.562 -5.868 -23.125 1.00 72.03 O ATOM 369 CB ALA A 23 17.638 -7.930 -21.232 1.00 2.54 C ATOM 0 H ALA A 23 15.874 -6.237 -20.977 1.00 10.33 H new ATOM 0 HA ALA A 23 18.653 -6.094 -20.813 1.00 62.22 H new ATOM 0 HB1 ALA A 23 18.555 -8.494 -21.403 1.00 2.54 H new ATOM 0 HB2 ALA A 23 17.320 -8.060 -20.198 1.00 2.54 H new ATOM 0 HB3 ALA A 23 16.858 -8.295 -21.900 1.00 2.54 H new ATOM 375 N ILE A 24 17.558 -6.532 -23.905 1.00 13.10 N ATOM 376 CA ILE A 24 17.932 -6.385 -25.306 1.00 1.10 C ATOM 377 C ILE A 24 17.855 -4.927 -25.746 1.00 15.13 C ATOM 378 O ILE A 24 18.599 -4.491 -26.625 1.00 34.24 O ATOM 379 CB ILE A 24 17.031 -7.234 -26.222 1.00 32.24 C ATOM 380 CG1 ILE A 24 17.619 -7.301 -27.633 1.00 14.23 C ATOM 381 CG2 ILE A 24 15.621 -6.663 -26.255 1.00 44.54 C ATOM 382 CD1 ILE A 24 18.943 -8.029 -27.702 1.00 54.01 C ATOM 0 H ILE A 24 16.603 -6.857 -23.755 1.00 13.10 H new ATOM 0 HA ILE A 24 18.960 -6.735 -25.396 1.00 1.10 H new ATOM 0 HB ILE A 24 16.982 -8.247 -25.822 1.00 32.24 H new ATOM 0 HG12 ILE A 24 16.906 -7.797 -28.292 1.00 14.23 H new ATOM 0 HG13 ILE A 24 17.751 -6.287 -28.011 1.00 14.23 H new ATOM 0 HG21 ILE A 24 14.996 -7.274 -26.907 1.00 44.54 H new ATOM 0 HG22 ILE A 24 15.204 -6.664 -25.248 1.00 44.54 H new ATOM 0 HG23 ILE A 24 15.651 -5.642 -26.634 1.00 44.54 H new ATOM 0 HD11 ILE A 24 19.300 -8.038 -28.732 1.00 54.01 H new ATOM 0 HD12 ILE A 24 19.671 -7.521 -27.070 1.00 54.01 H new ATOM 0 HD13 ILE A 24 18.813 -9.054 -27.354 1.00 54.01 H new ATOM 394 N LYS A 25 16.950 -4.176 -25.127 1.00 53.44 N ATOM 395 CA LYS A 25 16.776 -2.765 -25.451 1.00 55.34 C ATOM 396 C LYS A 25 18.033 -1.970 -25.115 1.00 2.20 C ATOM 397 O LYS A 25 18.551 -1.228 -25.949 1.00 71.45 O ATOM 398 CB LYS A 25 15.578 -2.190 -24.692 1.00 13.10 C ATOM 399 CG LYS A 25 15.574 -0.673 -24.620 1.00 42.31 C ATOM 400 CD LYS A 25 14.175 -0.109 -24.800 1.00 34.15 C ATOM 401 CE LYS A 25 13.240 -0.575 -23.693 1.00 43.43 C ATOM 402 NZ LYS A 25 12.589 0.571 -22.999 1.00 74.42 N ATOM 0 H LYS A 25 16.326 -4.521 -24.398 1.00 53.44 H new ATOM 0 HA LYS A 25 16.592 -2.684 -26.522 1.00 55.34 H new ATOM 0 HB2 LYS A 25 14.659 -2.525 -25.173 1.00 13.10 H new ATOM 0 HB3 LYS A 25 15.573 -2.593 -23.679 1.00 13.10 H new ATOM 0 HG2 LYS A 25 15.975 -0.353 -23.659 1.00 42.31 H new ATOM 0 HG3 LYS A 25 16.232 -0.270 -25.390 1.00 42.31 H new ATOM 0 HD2 LYS A 25 14.219 0.980 -24.807 1.00 34.15 H new ATOM 0 HD3 LYS A 25 13.778 -0.418 -25.767 1.00 34.15 H new ATOM 0 HE2 LYS A 25 12.475 -1.227 -24.114 1.00 43.43 H new ATOM 0 HE3 LYS A 25 13.800 -1.167 -22.969 1.00 43.43 H new ATOM 0 HZ1 LYS A 25 11.960 0.213 -22.252 1.00 74.42 H new ATOM 0 HZ2 LYS A 25 13.318 1.180 -22.575 1.00 74.42 H new ATOM 0 HZ3 LYS A 25 12.034 1.122 -23.684 1.00 74.42 H new ATOM 416 N GLU A 26 18.519 -2.131 -23.888 1.00 64.23 N ATOM 417 CA GLU A 26 19.717 -1.428 -23.443 1.00 61.44 C ATOM 418 C GLU A 26 20.971 -2.052 -24.049 1.00 71.54 C ATOM 419 O GLU A 26 22.076 -1.536 -23.886 1.00 34.41 O ATOM 420 CB GLU A 26 19.810 -1.450 -21.916 1.00 65.03 C ATOM 421 CG GLU A 26 20.313 -2.770 -21.356 1.00 1.11 C ATOM 422 CD GLU A 26 21.747 -2.689 -20.869 1.00 51.30 C ATOM 423 OE1 GLU A 26 22.058 -1.761 -20.093 1.00 54.42 O ATOM 424 OE2 GLU A 26 22.558 -3.552 -21.264 1.00 32.34 O ATOM 0 H GLU A 26 18.102 -2.741 -23.185 1.00 64.23 H new ATOM 0 HA GLU A 26 19.647 -0.394 -23.781 1.00 61.44 H new ATOM 0 HB2 GLU A 26 20.474 -0.650 -21.589 1.00 65.03 H new ATOM 0 HB3 GLU A 26 18.826 -1.239 -21.497 1.00 65.03 H new ATOM 0 HG2 GLU A 26 19.670 -3.079 -20.532 1.00 1.11 H new ATOM 0 HG3 GLU A 26 20.237 -3.539 -22.125 1.00 1.11 H new ATOM 431 N GLY A 27 20.790 -3.168 -24.750 1.00 62.02 N ATOM 432 CA GLY A 27 21.914 -3.845 -25.370 1.00 25.25 C ATOM 433 C GLY A 27 22.103 -3.448 -26.820 1.00 42.31 C ATOM 434 O GLY A 27 23.212 -3.124 -27.242 1.00 43.34 O ATOM 0 H GLY A 27 19.885 -3.615 -24.899 1.00 62.02 H new ATOM 0 HA2 GLY A 27 22.823 -3.618 -24.813 1.00 25.25 H new ATOM 0 HA3 GLY A 27 21.764 -4.923 -25.308 1.00 25.25 H new ATOM 438 N ASN A 28 21.017 -3.474 -27.585 1.00 71.04 N ATOM 439 CA ASN A 28 21.068 -3.116 -28.998 1.00 45.32 C ATOM 440 C ASN A 28 21.288 -1.616 -29.171 1.00 41.22 C ATOM 441 O ASN A 28 21.954 -1.179 -30.110 1.00 51.41 O ATOM 442 CB ASN A 28 19.776 -3.538 -29.700 1.00 42.42 C ATOM 443 CG ASN A 28 18.686 -2.489 -29.584 1.00 64.32 C ATOM 444 OD1 ASN A 28 18.365 -1.802 -30.554 1.00 21.02 O ATOM 445 ND2 ASN A 28 18.112 -2.362 -28.394 1.00 23.24 N ATOM 0 H ASN A 28 20.091 -3.739 -27.250 1.00 71.04 H new ATOM 0 HA ASN A 28 21.908 -3.643 -29.451 1.00 45.32 H new ATOM 0 HB2 ASN A 28 19.983 -3.728 -30.753 1.00 42.42 H new ATOM 0 HB3 ASN A 28 19.422 -4.475 -29.271 1.00 42.42 H new ATOM 0 HD21 ASN A 28 17.373 -1.673 -28.255 1.00 23.24 H new ATOM 0 HD22 ASN A 28 18.410 -2.953 -27.618 1.00 23.24 H new ATOM 452 N LYS A 29 20.724 -0.832 -28.259 1.00 3.33 N ATOM 453 CA LYS A 29 20.859 0.619 -28.308 1.00 11.35 C ATOM 454 C LYS A 29 22.234 1.055 -27.811 1.00 52.20 C ATOM 455 O LYS A 29 22.732 2.117 -28.186 1.00 71.44 O ATOM 456 CB LYS A 29 19.767 1.282 -27.465 1.00 11.11 C ATOM 457 CG LYS A 29 20.038 1.233 -25.971 1.00 55.11 C ATOM 458 CD LYS A 29 18.807 1.622 -25.168 1.00 44.35 C ATOM 459 CE LYS A 29 19.166 2.534 -24.005 1.00 43.44 C ATOM 460 NZ LYS A 29 18.560 3.886 -24.153 1.00 51.41 N ATOM 0 H LYS A 29 20.169 -1.177 -27.476 1.00 3.33 H new ATOM 0 HA LYS A 29 20.750 0.934 -29.346 1.00 11.35 H new ATOM 0 HB2 LYS A 29 19.663 2.322 -27.773 1.00 11.11 H new ATOM 0 HB3 LYS A 29 18.815 0.793 -27.669 1.00 11.11 H new ATOM 0 HG2 LYS A 29 20.354 0.228 -25.690 1.00 55.11 H new ATOM 0 HG3 LYS A 29 20.860 1.906 -25.727 1.00 55.11 H new ATOM 0 HD2 LYS A 29 18.091 2.124 -25.818 1.00 44.35 H new ATOM 0 HD3 LYS A 29 18.319 0.724 -24.790 1.00 44.35 H new ATOM 0 HE2 LYS A 29 18.826 2.084 -23.072 1.00 43.44 H new ATOM 0 HE3 LYS A 29 20.250 2.627 -23.938 1.00 43.44 H new ATOM 0 HZ1 LYS A 29 18.828 4.477 -23.341 1.00 51.41 H new ATOM 0 HZ2 LYS A 29 18.904 4.326 -25.030 1.00 51.41 H new ATOM 0 HZ3 LYS A 29 17.524 3.800 -24.192 1.00 51.41 H new ATOM 474 N ASP A 30 22.842 0.229 -26.967 1.00 10.20 N ATOM 475 CA ASP A 30 24.161 0.528 -26.421 1.00 52.42 C ATOM 476 C ASP A 30 25.261 0.024 -27.350 1.00 74.31 C ATOM 477 O ASP A 30 26.444 0.071 -27.013 1.00 33.45 O ATOM 478 CB ASP A 30 24.318 -0.101 -25.036 1.00 13.41 C ATOM 479 CG ASP A 30 25.604 0.318 -24.352 1.00 44.13 C ATOM 480 OD1 ASP A 30 26.169 1.362 -24.740 1.00 64.22 O ATOM 481 OD2 ASP A 30 26.047 -0.398 -23.430 1.00 21.51 O ATOM 0 H ASP A 30 22.443 -0.653 -26.646 1.00 10.20 H new ATOM 0 HA ASP A 30 24.253 1.610 -26.332 1.00 52.42 H new ATOM 0 HB2 ASP A 30 23.470 0.183 -24.413 1.00 13.41 H new ATOM 0 HB3 ASP A 30 24.296 -1.187 -25.129 1.00 13.41 H new