USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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 Single : A 17 ASN : amide:sc= -1.49 K(o=-1.5,f=-6.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 1.16 (180deg=1.14) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 16 -28.688 30.557 9.941 1.00 0.67 N ATOM 240 CA GLY A 16 -27.961 30.012 11.130 1.00 0.67 C ATOM 241 C GLY A 16 -27.800 31.081 12.219 1.00 0.71 C ATOM 242 O GLY A 16 -27.596 32.248 11.940 1.00 0.82 O ATOM 0 HA2 GLY A 16 -28.506 29.158 11.533 1.00 0.67 H new ATOM 0 HA3 GLY A 16 -26.980 29.649 10.825 1.00 0.67 H new ATOM 246 N ASN A 17 -27.884 30.675 13.460 1.00 0.65 N ATOM 247 CA ASN A 17 -27.734 31.643 14.592 1.00 0.70 C ATOM 248 C ASN A 17 -26.258 32.016 14.794 1.00 0.78 C ATOM 249 O ASN A 17 -25.370 31.459 14.174 1.00 0.81 O ATOM 250 CB ASN A 17 -28.263 30.898 15.826 1.00 0.63 C ATOM 251 CG ASN A 17 -27.401 29.659 16.095 1.00 0.57 C ATOM 252 OD1 ASN A 17 -27.624 28.614 15.519 1.00 0.51 O ATOM 253 ND2 ASN A 17 -26.415 29.734 16.943 1.00 0.71 N ATOM 0 H ASN A 17 -28.051 29.709 13.741 1.00 0.65 H new ATOM 0 HA ASN A 17 -28.273 32.572 14.405 1.00 0.70 H new ATOM 0 HB2 ASN A 17 -28.249 31.557 16.694 1.00 0.63 H new ATOM 0 HB3 ASN A 17 -29.300 30.603 15.667 1.00 0.63 H new ATOM 0 HD21 ASN A 17 -25.833 28.916 17.122 1.00 0.71 H new ATOM 0 HD22 ASN A 17 -26.225 30.611 17.428 1.00 0.71 H new ATOM 260 N LYS A 18 -25.998 32.943 15.676 1.00 0.89 N ATOM 261 CA LYS A 18 -24.591 33.359 15.955 1.00 1.02 C ATOM 262 C LYS A 18 -24.207 32.927 17.379 1.00 1.05 C ATOM 263 O LYS A 18 -25.023 32.358 18.085 1.00 0.96 O ATOM 264 CB LYS A 18 -24.615 34.887 15.829 1.00 1.15 C ATOM 265 CG LYS A 18 -24.542 35.280 14.351 1.00 1.22 C ATOM 266 CD LYS A 18 -23.094 35.187 13.864 1.00 1.39 C ATOM 267 CE LYS A 18 -22.340 36.461 14.251 1.00 1.60 C ATOM 268 NZ LYS A 18 -20.984 36.304 13.652 1.00 1.94 N ATOM 0 H LYS A 18 -26.706 33.435 16.221 1.00 0.89 H new ATOM 0 HA LYS A 18 -23.863 32.910 15.279 1.00 1.02 H new ATOM 0 HB2 LYS A 18 -25.525 35.285 16.277 1.00 1.15 H new ATOM 0 HB3 LYS A 18 -23.776 35.320 16.373 1.00 1.15 H new ATOM 0 HG2 LYS A 18 -25.178 34.623 13.758 1.00 1.22 H new ATOM 0 HG3 LYS A 18 -24.917 36.294 14.215 1.00 1.22 H new ATOM 0 HD2 LYS A 18 -22.607 34.316 14.303 1.00 1.39 H new ATOM 0 HD3 LYS A 18 -23.071 35.053 12.783 1.00 1.39 H new ATOM 0 HE2 LYS A 18 -22.841 37.349 13.866 1.00 1.60 H new ATOM 0 HE3 LYS A 18 -22.283 36.572 15.334 1.00 1.60 H new ATOM 0 HZ1 LYS A 18 -20.407 37.140 13.875 1.00 1.94 H new ATOM 0 HZ2 LYS A 18 -20.528 35.455 14.043 1.00 1.94 H new ATOM 0 HZ3 LYS A 18 -21.069 36.207 12.620 1.00 1.94 H new ATOM 282 N PRO A 19 -22.982 33.213 17.768 1.00 1.22 N ATOM 283 CA PRO A 19 -22.585 32.819 19.149 1.00 1.29 C ATOM 284 C PRO A 19 -23.499 33.475 20.218 1.00 1.27 C ATOM 285 O PRO A 19 -23.721 32.887 21.262 1.00 1.28 O ATOM 286 CB PRO A 19 -21.108 33.215 19.249 1.00 1.49 C ATOM 287 CG PRO A 19 -20.901 34.245 18.196 1.00 1.53 C ATOM 288 CD PRO A 19 -21.878 33.927 17.096 1.00 1.35 C ATOM 0 HA PRO A 19 -22.707 31.754 19.344 1.00 1.29 H new ATOM 0 HB2 PRO A 19 -20.874 33.611 20.237 1.00 1.49 H new ATOM 0 HB3 PRO A 19 -20.459 32.354 19.089 1.00 1.49 H new ATOM 0 HG2 PRO A 19 -21.073 35.246 18.592 1.00 1.53 H new ATOM 0 HG3 PRO A 19 -19.876 34.221 17.825 1.00 1.53 H new ATOM 0 HD2 PRO A 19 -22.233 34.834 16.607 1.00 1.35 H new ATOM 0 HD3 PRO A 19 -21.418 33.309 16.325 1.00 1.35 H new ATOM 296 N PRO A 20 -24.061 34.628 19.901 1.00 1.26 N ATOM 297 CA PRO A 20 -25.017 35.256 20.861 1.00 1.27 C ATOM 298 C PRO A 20 -26.385 35.400 20.178 1.00 1.16 C ATOM 299 O PRO A 20 -26.526 35.098 19.008 1.00 1.08 O ATOM 300 CB PRO A 20 -24.419 36.625 21.161 1.00 1.47 C ATOM 301 CG PRO A 20 -23.596 36.935 19.969 1.00 1.52 C ATOM 302 CD PRO A 20 -23.066 35.623 19.474 1.00 1.44 C ATOM 0 HA PRO A 20 -25.162 34.672 21.770 1.00 1.27 H new ATOM 0 HB2 PRO A 20 -25.196 37.374 21.313 1.00 1.47 H new ATOM 0 HB3 PRO A 20 -23.814 36.605 22.068 1.00 1.47 H new ATOM 0 HG2 PRO A 20 -24.193 37.428 19.202 1.00 1.52 H new ATOM 0 HG3 PRO A 20 -22.781 37.613 20.224 1.00 1.52 H new ATOM 0 HD2 PRO A 20 -22.951 35.627 18.390 1.00 1.44 H new ATOM 0 HD3 PRO A 20 -22.085 35.408 19.898 1.00 1.44 H new ATOM 325 N LYS A 22 -29.136 33.689 19.805 1.00 0.88 N ATOM 326 CA LYS A 22 -29.437 32.520 18.917 1.00 0.76 C ATOM 327 C LYS A 22 -30.918 32.523 18.501 1.00 0.77 C ATOM 328 O LYS A 22 -31.704 31.705 18.941 1.00 0.75 O ATOM 329 CB LYS A 22 -29.102 31.284 19.761 1.00 0.71 C ATOM 330 CG LYS A 22 -27.587 31.049 19.752 1.00 0.79 C ATOM 331 CD LYS A 22 -26.968 31.585 21.048 1.00 0.91 C ATOM 332 CE LYS A 22 -26.236 30.453 21.778 1.00 1.00 C ATOM 333 NZ LYS A 22 -24.825 30.522 21.294 1.00 1.12 N ATOM 0 HA LYS A 22 -28.861 32.545 17.992 1.00 0.76 H new ATOM 0 HB2 LYS A 22 -29.452 31.424 20.784 1.00 0.71 H new ATOM 0 HB3 LYS A 22 -29.618 30.410 19.364 1.00 0.71 H new ATOM 0 HG2 LYS A 22 -27.376 29.984 19.651 1.00 0.79 H new ATOM 0 HG3 LYS A 22 -27.138 31.546 18.892 1.00 0.79 H new ATOM 0 HD2 LYS A 22 -26.274 32.394 20.823 1.00 0.91 H new ATOM 0 HD3 LYS A 22 -27.745 32.001 21.689 1.00 0.91 H new ATOM 0 HE2 LYS A 22 -26.288 30.583 22.859 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -26.683 29.485 21.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -24.310 29.672 21.602 1.00 1.12 H new ATOM 0 HZ2 LYS A 22 -24.816 30.575 20.255 1.00 1.12 H new ATOM 0 HZ3 LYS A 22 -24.364 31.367 21.687 1.00 1.12 H new ATOM 347 N THR A 23 -31.295 33.450 17.657 1.00 0.89 N ATOM 348 CA THR A 23 -32.723 33.537 17.199 1.00 0.98 C ATOM 349 C THR A 23 -32.816 33.581 15.660 1.00 1.01 C ATOM 350 O THR A 23 -33.847 33.272 15.089 1.00 1.08 O ATOM 351 CB THR A 23 -33.244 34.845 17.809 1.00 1.16 C ATOM 352 OG1 THR A 23 -33.444 34.666 19.203 1.00 1.23 O ATOM 353 CG2 THR A 23 -34.571 35.237 17.157 1.00 1.29 C ATOM 0 H THR A 23 -30.674 34.156 17.261 1.00 0.89 H new ATOM 0 HA THR A 23 -33.304 32.669 17.510 1.00 0.98 H new ATOM 0 HB THR A 23 -32.513 35.635 17.636 1.00 1.16 H new ATOM 0 HG1 THR A 23 -33.775 35.501 19.596 1.00 1.23 H new ATOM 0 HG21 THR A 23 -34.932 36.167 17.597 1.00 1.29 H new ATOM 0 HG22 THR A 23 -34.423 35.376 16.086 1.00 1.29 H new ATOM 0 HG23 THR A 23 -35.305 34.448 17.323 1.00 1.29 H new ATOM 361 N CYS A 24 -31.758 33.968 14.985 1.00 0.99 N ATOM 362 CA CYS A 24 -31.791 34.041 13.488 1.00 1.03 C ATOM 363 C CYS A 24 -32.104 32.674 12.860 1.00 0.91 C ATOM 364 O CYS A 24 -32.596 32.611 11.753 1.00 0.97 O ATOM 365 CB CYS A 24 -30.384 34.486 13.083 1.00 1.04 C ATOM 366 SG CYS A 24 -30.154 36.232 13.502 1.00 1.28 S ATOM 0 H CYS A 24 -30.870 34.237 15.408 1.00 0.99 H new ATOM 0 HA CYS A 24 -32.569 34.724 13.145 1.00 1.03 H new ATOM 0 HB2 CYS A 24 -29.638 33.878 13.595 1.00 1.04 H new ATOM 0 HB3 CYS A 24 -30.238 34.336 12.013 1.00 1.04 H new ATOM 0 HG CYS A 24 -28.957 36.607 13.159 1.00 1.28 H new ATOM 372 N LEU A 25 -31.805 31.592 13.551 1.00 0.78 N ATOM 373 CA LEU A 25 -32.056 30.218 12.996 1.00 0.69 C ATOM 374 C LEU A 25 -33.424 30.115 12.310 1.00 0.79 C ATOM 375 O LEU A 25 -33.526 30.220 11.104 1.00 0.84 O ATOM 376 CB LEU A 25 -32.013 29.277 14.206 1.00 0.63 C ATOM 377 CG LEU A 25 -30.595 28.739 14.406 1.00 0.53 C ATOM 378 CD1 LEU A 25 -30.520 27.996 15.742 1.00 0.59 C ATOM 379 CD2 LEU A 25 -30.244 27.774 13.271 1.00 0.55 C ATOM 0 H LEU A 25 -31.394 31.604 14.484 1.00 0.78 H new ATOM 0 HA LEU A 25 -31.313 29.969 12.238 1.00 0.69 H new ATOM 0 HB2 LEU A 25 -32.338 29.808 15.101 1.00 0.63 H new ATOM 0 HB3 LEU A 25 -32.706 28.449 14.057 1.00 0.63 H new ATOM 0 HG LEU A 25 -29.890 29.570 14.405 1.00 0.53 H new ATOM 0 HD11 LEU A 25 -29.511 27.611 15.888 1.00 0.59 H new ATOM 0 HD12 LEU A 25 -30.768 28.680 16.553 1.00 0.59 H new ATOM 0 HD13 LEU A 25 -31.227 27.167 15.737 1.00 0.59 H new ATOM 0 HD21 LEU A 25 -29.233 27.393 13.417 1.00 0.55 H new ATOM 0 HD22 LEU A 25 -30.949 26.942 13.269 1.00 0.55 H new ATOM 0 HD23 LEU A 25 -30.300 28.299 12.317 1.00 0.55 H new ATOM 391 N LYS A 26 -34.460 29.887 13.089 1.00 0.87 N ATOM 392 CA LYS A 26 -35.858 29.735 12.554 1.00 1.02 C ATOM 393 C LYS A 26 -35.865 29.134 11.133 1.00 1.03 C ATOM 394 O LYS A 26 -36.560 29.602 10.249 1.00 1.16 O ATOM 395 CB LYS A 26 -36.469 31.146 12.581 1.00 1.17 C ATOM 396 CG LYS A 26 -35.611 32.120 11.769 1.00 1.18 C ATOM 397 CD LYS A 26 -36.290 33.493 11.734 1.00 1.37 C ATOM 398 CE LYS A 26 -35.243 34.590 11.965 1.00 1.39 C ATOM 399 NZ LYS A 26 -35.244 34.832 13.439 1.00 1.37 N ATOM 0 H LYS A 26 -34.392 29.797 14.103 1.00 0.87 H new ATOM 0 HA LYS A 26 -36.440 29.040 13.159 1.00 1.02 H new ATOM 0 HB2 LYS A 26 -37.480 31.118 12.175 1.00 1.17 H new ATOM 0 HB3 LYS A 26 -36.548 31.494 13.611 1.00 1.17 H new ATOM 0 HG2 LYS A 26 -34.619 32.204 12.213 1.00 1.18 H new ATOM 0 HG3 LYS A 26 -35.476 31.744 10.755 1.00 1.18 H new ATOM 0 HD2 LYS A 26 -36.782 33.642 10.773 1.00 1.37 H new ATOM 0 HD3 LYS A 26 -37.064 33.547 12.500 1.00 1.37 H new ATOM 0 HE2 LYS A 26 -34.259 34.274 11.619 1.00 1.39 H new ATOM 0 HE3 LYS A 26 -35.497 35.498 11.417 1.00 1.39 H new ATOM 0 HZ1 LYS A 26 -34.627 35.640 13.659 1.00 1.37 H new ATOM 0 HZ2 LYS A 26 -36.212 35.040 13.756 1.00 1.37 H new ATOM 0 HZ3 LYS A 26 -34.894 33.985 13.930 1.00 1.37 H new ATOM 413 N GLU A 27 -35.082 28.100 10.918 1.00 0.90 N ATOM 414 CA GLU A 27 -35.009 27.455 9.575 1.00 0.91 C ATOM 415 C GLU A 27 -34.385 26.053 9.709 1.00 0.83 C ATOM 416 O GLU A 27 -35.074 25.053 9.633 1.00 0.93 O ATOM 417 CB GLU A 27 -34.115 28.398 8.760 1.00 0.85 C ATOM 418 CG GLU A 27 -33.622 27.697 7.492 1.00 0.74 C ATOM 419 CD GLU A 27 -32.448 28.478 6.902 1.00 0.72 C ATOM 420 OE1 GLU A 27 -31.417 28.543 7.553 1.00 0.72 O ATOM 421 OE2 GLU A 27 -32.598 28.999 5.810 1.00 0.81 O ATOM 0 H GLU A 27 -34.486 27.675 11.628 1.00 0.90 H new ATOM 0 HA GLU A 27 -35.981 27.313 9.103 1.00 0.91 H new ATOM 0 HB2 GLU A 27 -34.670 29.297 8.494 1.00 0.85 H new ATOM 0 HB3 GLU A 27 -33.264 28.715 9.363 1.00 0.85 H new ATOM 0 HG2 GLU A 27 -33.315 26.677 7.723 1.00 0.74 H new ATOM 0 HG3 GLU A 27 -34.430 27.629 6.764 1.00 0.74 H new ATOM 428 N GLU A 28 -33.090 25.976 9.927 1.00 0.70 N ATOM 429 CA GLU A 28 -32.423 24.644 10.086 1.00 0.68 C ATOM 430 C GLU A 28 -32.371 24.259 11.571 1.00 0.72 C ATOM 431 O GLU A 28 -32.466 23.097 11.920 1.00 0.84 O ATOM 432 CB GLU A 28 -31.006 24.830 9.530 1.00 0.55 C ATOM 433 CG GLU A 28 -30.902 24.186 8.141 1.00 0.63 C ATOM 434 CD GLU A 28 -29.852 23.071 8.160 1.00 0.62 C ATOM 435 OE1 GLU A 28 -28.674 23.387 8.082 1.00 0.54 O ATOM 436 OE2 GLU A 28 -30.242 21.919 8.244 1.00 0.89 O ATOM 0 H GLU A 28 -32.467 26.781 10.001 1.00 0.70 H new ATOM 0 HA GLU A 28 -32.959 23.850 9.565 1.00 0.68 H new ATOM 0 HB2 GLU A 28 -30.767 25.892 9.467 1.00 0.55 H new ATOM 0 HB3 GLU A 28 -30.279 24.379 10.205 1.00 0.55 H new ATOM 0 HG2 GLU A 28 -31.870 23.781 7.845 1.00 0.63 H new ATOM 0 HG3 GLU A 28 -30.632 24.939 7.401 1.00 0.63 H new