USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 97 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 Set 1.1: A 23 THR OG1 : rot 180:sc= 0.072 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -121:sc= 1.02 (180deg=-1.91) USER MOD Single : A 17 ASN : amide:sc= -3.4! C(o=-3.4!,f=-8.5!) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.0396) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 1.04 (180deg=0.934) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.497 30.729 10.272 1.00 0.22 N ATOM 240 CA GLY A 16 -27.812 29.948 11.356 1.00 0.27 C ATOM 241 C GLY A 16 -27.508 30.851 12.559 1.00 0.27 C ATOM 242 O GLY A 16 -26.829 31.856 12.441 1.00 0.34 O ATOM 0 HA2 GLY A 16 -28.444 29.117 11.668 1.00 0.27 H new ATOM 0 HA3 GLY A 16 -26.886 29.518 10.973 1.00 0.27 H new ATOM 246 N ASN A 17 -28.013 30.494 13.712 1.00 0.30 N ATOM 247 CA ASN A 17 -27.777 31.317 14.940 1.00 0.36 C ATOM 248 C ASN A 17 -26.276 31.411 15.256 1.00 0.43 C ATOM 249 O ASN A 17 -25.555 30.431 15.220 1.00 0.56 O ATOM 250 CB ASN A 17 -28.529 30.587 16.064 1.00 0.46 C ATOM 251 CG ASN A 17 -27.948 29.184 16.267 1.00 0.56 C ATOM 252 OD1 ASN A 17 -28.174 28.298 15.469 1.00 0.59 O ATOM 253 ND2 ASN A 17 -27.202 28.942 17.308 1.00 0.75 N ATOM 0 H ASN A 17 -28.584 29.661 13.858 1.00 0.30 H new ATOM 0 HA ASN A 17 -28.128 32.342 14.816 1.00 0.36 H new ATOM 0 HB2 ASN A 17 -28.455 31.157 16.990 1.00 0.46 H new ATOM 0 HB3 ASN A 17 -29.588 30.517 15.817 1.00 0.46 H new ATOM 0 HD21 ASN A 17 -26.811 28.011 17.450 1.00 0.75 H new ATOM 0 HD22 ASN A 17 -27.010 29.684 17.981 1.00 0.75 H new ATOM 260 N LYS A 18 -25.810 32.591 15.572 1.00 0.42 N ATOM 261 CA LYS A 18 -24.363 32.776 15.904 1.00 0.51 C ATOM 262 C LYS A 18 -24.168 32.696 17.427 1.00 0.61 C ATOM 263 O LYS A 18 -25.118 32.456 18.152 1.00 0.65 O ATOM 264 CB LYS A 18 -24.030 34.179 15.377 1.00 0.52 C ATOM 265 CG LYS A 18 -23.585 34.093 13.913 1.00 0.52 C ATOM 266 CD LYS A 18 -22.060 34.210 13.825 1.00 0.60 C ATOM 267 CE LYS A 18 -21.624 35.628 14.212 1.00 0.71 C ATOM 268 NZ LYS A 18 -21.779 36.438 12.968 1.00 0.93 N ATOM 0 H LYS A 18 -26.372 33.441 15.615 1.00 0.42 H new ATOM 0 HA LYS A 18 -23.719 32.014 15.465 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -24.903 34.826 15.464 1.00 0.52 H new ATOM 0 HB3 LYS A 18 -23.240 34.626 15.981 1.00 0.52 H new ATOM 0 HG2 LYS A 18 -23.912 33.148 13.479 1.00 0.52 H new ATOM 0 HG3 LYS A 18 -24.054 34.889 13.334 1.00 0.52 H new ATOM 0 HD2 LYS A 18 -21.592 33.482 14.488 1.00 0.60 H new ATOM 0 HD3 LYS A 18 -21.726 33.981 12.813 1.00 0.60 H new ATOM 0 HE2 LYS A 18 -22.241 36.023 15.019 1.00 0.71 H new ATOM 0 HE3 LYS A 18 -20.593 35.641 14.564 1.00 0.71 H new ATOM 0 HZ1 LYS A 18 -22.101 37.396 13.215 1.00 0.93 H new ATOM 0 HZ2 LYS A 18 -20.865 36.496 12.476 1.00 0.93 H new ATOM 0 HZ3 LYS A 18 -22.479 35.987 12.345 1.00 0.93 H new ATOM 282 N PRO A 19 -22.946 32.906 17.874 1.00 0.69 N ATOM 283 CA PRO A 19 -22.726 32.847 19.350 1.00 0.80 C ATOM 284 C PRO A 19 -23.585 33.890 20.113 1.00 0.82 C ATOM 285 O PRO A 19 -23.844 33.710 21.288 1.00 0.92 O ATOM 286 CB PRO A 19 -21.217 33.055 19.517 1.00 0.88 C ATOM 287 CG PRO A 19 -20.779 33.734 18.272 1.00 0.82 C ATOM 288 CD PRO A 19 -21.675 33.212 17.185 1.00 0.72 C ATOM 0 HA PRO A 19 -23.044 31.899 19.784 1.00 0.80 H new ATOM 0 HB2 PRO A 19 -20.998 33.662 20.395 1.00 0.88 H new ATOM 0 HB3 PRO A 19 -20.701 32.104 19.650 1.00 0.88 H new ATOM 0 HG2 PRO A 19 -20.867 34.816 18.365 1.00 0.82 H new ATOM 0 HG3 PRO A 19 -19.733 33.517 18.055 1.00 0.82 H new ATOM 0 HD2 PRO A 19 -21.818 33.952 16.398 1.00 0.72 H new ATOM 0 HD3 PRO A 19 -21.254 32.324 16.715 1.00 0.72 H new ATOM 296 N PRO A 20 -24.054 34.909 19.416 1.00 0.76 N ATOM 297 CA PRO A 20 -24.947 35.894 20.096 1.00 0.79 C ATOM 298 C PRO A 20 -26.342 35.839 19.461 1.00 0.72 C ATOM 299 O PRO A 20 -26.490 35.478 18.308 1.00 0.64 O ATOM 300 CB PRO A 20 -24.295 37.247 19.840 1.00 0.85 C ATOM 301 CG PRO A 20 -23.512 37.040 18.600 1.00 0.80 C ATOM 302 CD PRO A 20 -23.016 35.628 18.662 1.00 0.79 C ATOM 0 HA PRO A 20 -25.066 35.696 21.161 1.00 0.79 H new ATOM 0 HB2 PRO A 20 -25.041 38.032 19.714 1.00 0.85 H new ATOM 0 HB3 PRO A 20 -23.655 37.545 20.671 1.00 0.85 H new ATOM 0 HG2 PRO A 20 -24.130 37.199 17.716 1.00 0.80 H new ATOM 0 HG3 PRO A 20 -22.682 37.744 18.540 1.00 0.80 H new ATOM 0 HD2 PRO A 20 -22.887 35.208 17.665 1.00 0.79 H new ATOM 0 HD3 PRO A 20 -22.049 35.568 19.161 1.00 0.79 H new ATOM 325 N LYS A 22 -29.211 33.768 19.827 1.00 0.71 N ATOM 326 CA LYS A 22 -29.498 32.407 19.271 1.00 0.68 C ATOM 327 C LYS A 22 -30.973 32.300 18.849 1.00 0.68 C ATOM 328 O LYS A 22 -31.733 31.513 19.385 1.00 0.76 O ATOM 329 CB LYS A 22 -29.176 31.434 20.411 1.00 0.81 C ATOM 330 CG LYS A 22 -27.659 31.225 20.499 1.00 0.82 C ATOM 331 CD LYS A 22 -27.072 32.138 21.581 1.00 0.97 C ATOM 332 CE LYS A 22 -25.967 31.394 22.338 1.00 1.12 C ATOM 333 NZ LYS A 22 -25.187 32.461 23.031 1.00 1.17 N ATOM 0 HA LYS A 22 -28.907 32.191 18.381 1.00 0.68 H new ATOM 0 HB2 LYS A 22 -29.554 31.827 21.355 1.00 0.81 H new ATOM 0 HB3 LYS A 22 -29.675 30.480 20.240 1.00 0.81 H new ATOM 0 HG2 LYS A 22 -27.439 30.183 20.731 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -27.196 31.442 19.536 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -26.670 33.044 21.128 1.00 0.97 H new ATOM 0 HD3 LYS A 22 -27.855 32.449 22.273 1.00 0.97 H new ATOM 0 HE2 LYS A 22 -26.386 30.685 23.052 1.00 1.12 H new ATOM 0 HE3 LYS A 22 -25.336 30.824 21.656 1.00 1.12 H new ATOM 0 HZ1 LYS A 22 -24.487 32.024 23.664 1.00 1.17 H new ATOM 0 HZ2 LYS A 22 -24.697 33.047 22.325 1.00 1.17 H new ATOM 0 HZ3 LYS A 22 -25.832 33.057 23.588 1.00 1.17 H new ATOM 347 N THR A 23 -31.378 33.093 17.886 1.00 0.62 N ATOM 348 CA THR A 23 -32.801 33.057 17.412 1.00 0.65 C ATOM 349 C THR A 23 -32.906 33.592 15.972 1.00 0.55 C ATOM 350 O THR A 23 -33.921 34.126 15.564 1.00 0.59 O ATOM 351 CB THR A 23 -33.559 33.957 18.389 1.00 0.79 C ATOM 352 OG1 THR A 23 -34.957 33.739 18.246 1.00 0.94 O ATOM 353 CG2 THR A 23 -33.236 35.425 18.109 1.00 0.83 C ATOM 0 H THR A 23 -30.783 33.767 17.405 1.00 0.62 H new ATOM 0 HA THR A 23 -33.206 32.045 17.391 1.00 0.65 H new ATOM 0 HB THR A 23 -33.254 33.716 19.407 1.00 0.79 H new ATOM 0 HG1 THR A 23 -35.444 34.314 18.873 1.00 0.94 H new ATOM 0 HG21 THR A 23 -33.781 36.058 18.810 1.00 0.83 H new ATOM 0 HG22 THR A 23 -32.165 35.591 18.227 1.00 0.83 H new ATOM 0 HG23 THR A 23 -33.532 35.675 17.090 1.00 0.83 H new ATOM 361 N CYS A 24 -31.859 33.450 15.205 1.00 0.47 N ATOM 362 CA CYS A 24 -31.879 33.946 13.794 1.00 0.44 C ATOM 363 C CYS A 24 -32.347 32.848 12.827 1.00 0.37 C ATOM 364 O CYS A 24 -32.881 33.142 11.776 1.00 0.43 O ATOM 365 CB CYS A 24 -30.429 34.334 13.487 1.00 0.40 C ATOM 366 SG CYS A 24 -30.355 36.080 13.017 1.00 0.64 S ATOM 0 H CYS A 24 -30.985 33.010 15.494 1.00 0.47 H new ATOM 0 HA CYS A 24 -32.569 34.781 13.675 1.00 0.44 H new ATOM 0 HB2 CYS A 24 -29.801 34.155 14.360 1.00 0.40 H new ATOM 0 HB3 CYS A 24 -30.039 33.713 12.681 1.00 0.40 H new ATOM 0 HG CYS A 24 -29.124 36.408 12.759 1.00 0.64 H new ATOM 372 N LEU A 25 -32.139 31.595 13.168 1.00 0.33 N ATOM 373 CA LEU A 25 -32.555 30.470 12.263 1.00 0.31 C ATOM 374 C LEU A 25 -33.976 30.682 11.743 1.00 0.36 C ATOM 375 O LEU A 25 -34.200 30.881 10.563 1.00 0.38 O ATOM 376 CB LEU A 25 -32.515 29.211 13.134 1.00 0.38 C ATOM 377 CG LEU A 25 -31.066 28.804 13.405 1.00 0.37 C ATOM 378 CD1 LEU A 25 -30.985 28.081 14.749 1.00 0.49 C ATOM 379 CD2 LEU A 25 -30.581 27.867 12.298 1.00 0.43 C ATOM 0 H LEU A 25 -31.697 31.302 14.039 1.00 0.33 H new ATOM 0 HA LEU A 25 -31.900 30.402 11.395 1.00 0.31 H new ATOM 0 HB2 LEU A 25 -33.031 29.395 14.076 1.00 0.38 H new ATOM 0 HB3 LEU A 25 -33.042 28.398 12.635 1.00 0.38 H new ATOM 0 HG LEU A 25 -30.438 29.695 13.429 1.00 0.37 H new ATOM 0 HD11 LEU A 25 -29.953 27.790 14.944 1.00 0.49 H new ATOM 0 HD12 LEU A 25 -31.331 28.745 15.541 1.00 0.49 H new ATOM 0 HD13 LEU A 25 -31.614 27.191 14.722 1.00 0.49 H new ATOM 0 HD21 LEU A 25 -29.548 27.578 12.493 1.00 0.43 H new ATOM 0 HD22 LEU A 25 -31.209 26.976 12.274 1.00 0.43 H new ATOM 0 HD23 LEU A 25 -30.640 28.378 11.337 1.00 0.43 H new ATOM 391 N LYS A 26 -34.927 30.635 12.635 1.00 0.45 N ATOM 392 CA LYS A 26 -36.362 30.821 12.263 1.00 0.52 C ATOM 393 C LYS A 26 -36.770 29.848 11.140 1.00 0.56 C ATOM 394 O LYS A 26 -37.629 30.145 10.329 1.00 0.66 O ATOM 395 CB LYS A 26 -36.475 32.280 11.807 1.00 0.52 C ATOM 396 CG LYS A 26 -35.906 33.215 12.887 1.00 0.53 C ATOM 397 CD LYS A 26 -37.048 33.791 13.733 1.00 0.63 C ATOM 398 CE LYS A 26 -37.368 32.844 14.898 1.00 0.83 C ATOM 399 NZ LYS A 26 -36.185 32.906 15.810 1.00 0.71 N ATOM 0 H LYS A 26 -34.767 30.472 13.629 1.00 0.45 H new ATOM 0 HA LYS A 26 -37.030 30.611 13.098 1.00 0.52 H new ATOM 0 HB2 LYS A 26 -35.934 32.420 10.871 1.00 0.52 H new ATOM 0 HB3 LYS A 26 -37.518 32.529 11.612 1.00 0.52 H new ATOM 0 HG2 LYS A 26 -35.210 32.669 13.524 1.00 0.53 H new ATOM 0 HG3 LYS A 26 -35.344 34.024 12.421 1.00 0.53 H new ATOM 0 HD2 LYS A 26 -36.768 34.772 14.117 1.00 0.63 H new ATOM 0 HD3 LYS A 26 -37.934 33.932 13.114 1.00 0.63 H new ATOM 0 HE2 LYS A 26 -38.277 33.153 15.415 1.00 0.83 H new ATOM 0 HE3 LYS A 26 -37.534 31.827 14.541 1.00 0.83 H new ATOM 0 HZ1 LYS A 26 -35.777 31.955 15.914 1.00 0.71 H new ATOM 0 HZ2 LYS A 26 -35.471 33.548 15.409 1.00 0.71 H new ATOM 0 HZ3 LYS A 26 -36.483 33.258 16.742 1.00 0.71 H new ATOM 413 N GLU A 27 -36.164 28.684 11.100 1.00 0.54 N ATOM 414 CA GLU A 27 -36.505 27.674 10.050 1.00 0.61 C ATOM 415 C GLU A 27 -36.634 26.290 10.699 1.00 0.70 C ATOM 416 O GLU A 27 -37.715 25.745 10.809 1.00 0.85 O ATOM 417 CB GLU A 27 -35.327 27.703 9.070 1.00 0.55 C ATOM 418 CG GLU A 27 -35.420 28.940 8.169 1.00 0.54 C ATOM 419 CD GLU A 27 -34.120 29.095 7.378 1.00 0.80 C ATOM 420 OE1 GLU A 27 -33.093 29.318 8.001 1.00 0.87 O ATOM 421 OE2 GLU A 27 -34.172 28.993 6.164 1.00 1.26 O ATOM 0 H GLU A 27 -35.441 28.389 11.757 1.00 0.54 H new ATOM 0 HA GLU A 27 -37.448 27.889 9.548 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -34.386 27.715 9.621 1.00 0.55 H new ATOM 0 HB3 GLU A 27 -35.329 26.799 8.461 1.00 0.55 H new ATOM 0 HG2 GLU A 27 -36.264 28.843 7.486 1.00 0.54 H new ATOM 0 HG3 GLU A 27 -35.599 29.830 8.773 1.00 0.54 H new ATOM 428 N GLU A 28 -35.533 25.728 11.142 1.00 0.64 N ATOM 429 CA GLU A 28 -35.577 24.388 11.805 1.00 0.75 C ATOM 430 C GLU A 28 -35.457 24.553 13.331 1.00 0.78 C ATOM 431 O GLU A 28 -35.995 23.773 14.093 1.00 0.92 O ATOM 432 CB GLU A 28 -34.381 23.612 11.229 1.00 0.76 C ATOM 433 CG GLU A 28 -33.066 24.101 11.861 1.00 0.73 C ATOM 434 CD GLU A 28 -31.866 23.458 11.154 1.00 0.58 C ATOM 435 OE1 GLU A 28 -31.984 22.323 10.719 1.00 0.64 O ATOM 436 OE2 GLU A 28 -30.840 24.111 11.065 1.00 0.63 O ATOM 0 H GLU A 28 -34.604 26.143 11.072 1.00 0.64 H new ATOM 0 HA GLU A 28 -36.513 23.861 11.622 1.00 0.75 H new ATOM 0 HB2 GLU A 28 -34.507 22.546 11.417 1.00 0.76 H new ATOM 0 HB3 GLU A 28 -34.342 23.743 10.148 1.00 0.76 H new ATOM 0 HG2 GLU A 28 -33.001 25.187 11.788 1.00 0.73 H new ATOM 0 HG3 GLU A 28 -33.049 23.851 12.922 1.00 0.73 H new