USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= -0.0251 (180deg=-0.256) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 27.499 1.294 -7.086 1.00 0.00 N ATOM 222 CA LEU A 15 28.256 2.061 -6.055 1.00 0.00 C ATOM 223 C LEU A 15 27.280 2.799 -5.145 1.00 0.00 C ATOM 224 O LEU A 15 27.667 3.505 -4.235 1.00 0.00 O ATOM 225 CB LEU A 15 29.183 3.062 -6.740 1.00 0.00 C ATOM 226 CG LEU A 15 29.947 2.355 -7.856 1.00 0.00 C ATOM 227 CD1 LEU A 15 30.799 3.371 -8.614 1.00 0.00 C ATOM 228 CD2 LEU A 15 30.850 1.281 -7.245 1.00 0.00 C ATOM 0 HA LEU A 15 28.852 1.372 -5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.605 3.891 -7.147 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.880 3.484 -6.016 1.00 0.00 H new ATOM 0 HG LEU A 15 29.243 1.891 -8.546 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.345 2.866 -9.411 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.154 4.137 -9.045 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.507 3.836 -7.928 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.398 0.772 -8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.556 1.747 -6.557 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.240 0.557 -6.704 1.00 0.00 H new ATOM 240 N ASN A 16 26.019 2.624 -5.380 1.00 0.00 N ATOM 241 CA ASN A 16 24.994 3.291 -4.533 1.00 0.00 C ATOM 242 C ASN A 16 24.898 2.545 -3.202 1.00 0.00 C ATOM 243 O ASN A 16 24.497 3.093 -2.195 1.00 0.00 O ATOM 244 CB ASN A 16 23.641 3.252 -5.246 1.00 0.00 C ATOM 245 CG ASN A 16 22.702 4.283 -4.619 1.00 0.00 C ATOM 246 OD1 ASN A 16 22.692 5.432 -5.013 1.00 0.00 O ATOM 247 ND2 ASN A 16 21.906 3.918 -3.652 1.00 0.00 N ATOM 0 H ASN A 16 25.646 2.042 -6.130 1.00 0.00 H new ATOM 0 HA ASN A 16 25.273 4.330 -4.355 1.00 0.00 H new ATOM 0 HB2 ASN A 16 23.772 3.462 -6.308 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.207 2.255 -5.169 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.275 4.597 -3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 16 21.914 2.953 -3.321 1.00 0.00 H new ATOM 254 N GLU A 17 25.271 1.293 -3.194 1.00 0.00 N ATOM 255 CA GLU A 17 25.214 0.502 -1.935 1.00 0.00 C ATOM 256 C GLU A 17 26.575 0.567 -1.236 1.00 0.00 C ATOM 257 O GLU A 17 26.739 0.092 -0.129 1.00 0.00 O ATOM 258 CB GLU A 17 24.875 -0.955 -2.260 1.00 0.00 C ATOM 259 CG GLU A 17 26.017 -1.586 -3.063 1.00 0.00 C ATOM 260 CD GLU A 17 25.447 -2.636 -4.020 1.00 0.00 C ATOM 261 OE1 GLU A 17 24.248 -2.804 -4.125 1.00 0.00 O ATOM 0 H GLU A 17 25.614 0.784 -4.009 1.00 0.00 H new ATOM 0 HA GLU A 17 24.446 0.913 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.713 -1.515 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 17 23.947 -1.004 -2.830 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.549 -0.818 -3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.739 -2.047 -2.389 1.00 0.00 H new ATOM 287 N GLU A 19 28.441 3.615 -1.337 1.00 0.00 N ATOM 288 CA GLU A 19 28.819 5.055 -1.314 1.00 0.00 C ATOM 289 C GLU A 19 28.760 5.564 0.125 1.00 0.00 C ATOM 290 O GLU A 19 29.249 6.630 0.440 1.00 0.00 O ATOM 291 CB GLU A 19 27.845 5.857 -2.179 1.00 0.00 C ATOM 292 CG GLU A 19 28.406 7.262 -2.411 1.00 0.00 C ATOM 293 CD GLU A 19 27.432 8.066 -3.275 1.00 0.00 C ATOM 294 OE1 GLU A 19 26.556 8.699 -2.710 1.00 0.00 O ATOM 295 OE2 GLU A 19 27.580 8.034 -4.486 1.00 0.00 O ATOM 0 HA GLU A 19 29.829 5.174 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.690 5.354 -3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 19 26.873 5.918 -1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.562 7.765 -1.457 1.00 0.00 H new ATOM 0 HG3 GLU A 19 29.378 7.200 -2.901 1.00 0.00 H new ATOM 302 N ARG A 20 28.156 4.807 1.001 1.00 0.00 N ATOM 303 CA ARG A 20 28.056 5.244 2.420 1.00 0.00 C ATOM 304 C ARG A 20 29.261 4.737 3.200 1.00 0.00 C ATOM 305 O ARG A 20 29.945 5.510 3.810 1.00 0.00 O ATOM 306 CB ARG A 20 26.747 4.721 3.021 1.00 0.00 C ATOM 307 CG ARG A 20 26.861 3.222 3.304 1.00 0.00 C ATOM 308 CD ARG A 20 25.475 2.650 3.614 1.00 0.00 C ATOM 309 NE ARG A 20 24.752 3.556 4.552 1.00 0.00 N ATOM 310 CZ ARG A 20 23.791 3.085 5.298 1.00 0.00 C ATOM 311 NH1 ARG A 20 22.987 2.173 4.825 1.00 0.00 N ATOM 312 NH2 ARG A 20 23.633 3.526 6.516 1.00 0.00 N ATOM 0 H ARG A 20 27.728 3.905 0.794 1.00 0.00 H new ATOM 0 HA ARG A 20 28.051 6.333 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.521 5.257 3.943 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.922 4.908 2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 20 27.292 2.711 2.443 1.00 0.00 H new ATOM 0 HG3 ARG A 20 27.533 3.051 4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.904 2.536 2.692 1.00 0.00 H new ATOM 0 HD3 ARG A 20 25.571 1.658 4.054 1.00 0.00 H new ATOM 0 HE ARG A 20 25.008 4.542 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.110 1.829 3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 20 22.235 1.804 5.407 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.261 4.240 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.881 3.157 7.098 1.00 0.00 H new ATOM 326 N VAL A 21 29.587 3.472 3.168 1.00 0.00 N ATOM 327 CA VAL A 21 30.811 3.046 3.916 1.00 0.00 C ATOM 328 C VAL A 21 31.912 4.054 3.574 1.00 0.00 C ATOM 329 O VAL A 21 32.801 4.330 4.355 1.00 0.00 O ATOM 330 CB VAL A 21 31.225 1.635 3.494 1.00 0.00 C ATOM 331 CG1 VAL A 21 31.420 1.595 1.978 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.537 1.257 4.187 1.00 0.00 C ATOM 0 H VAL A 21 29.081 2.736 2.676 1.00 0.00 H new ATOM 0 HA VAL A 21 30.627 3.024 4.990 1.00 0.00 H new ATOM 0 HB VAL A 21 30.447 0.927 3.781 1.00 0.00 H new ATOM 0 HG11 VAL A 21 31.715 0.590 1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 21 30.486 1.863 1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 21 32.198 2.303 1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.831 0.252 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 21 33.316 1.964 3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 21 32.399 1.286 5.268 1.00 0.00 H new ATOM 342 N GLU A 22 31.792 4.654 2.418 1.00 0.00 N ATOM 343 CA GLU A 22 32.741 5.709 1.995 1.00 0.00 C ATOM 344 C GLU A 22 32.537 6.909 2.906 1.00 0.00 C ATOM 345 O GLU A 22 33.373 7.274 3.707 1.00 0.00 O ATOM 346 CB GLU A 22 32.387 6.130 0.549 1.00 0.00 C ATOM 347 CG GLU A 22 32.454 7.667 0.374 1.00 0.00 C ATOM 348 CD GLU A 22 32.855 8.006 -1.063 1.00 0.00 C ATOM 349 OE1 GLU A 22 32.478 7.263 -1.954 1.00 0.00 O ATOM 350 OE2 GLU A 22 33.533 9.004 -1.248 1.00 0.00 O ATOM 0 H GLU A 22 31.058 4.448 1.740 1.00 0.00 H new ATOM 0 HA GLU A 22 33.769 5.352 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.075 5.653 -0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.386 5.778 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 22 31.486 8.112 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 33.175 8.091 1.073 1.00 0.00 H new ATOM 357 N TRP A 23 31.414 7.533 2.729 1.00 0.00 N ATOM 358 CA TRP A 23 31.083 8.737 3.499 1.00 0.00 C ATOM 359 C TRP A 23 31.039 8.371 4.967 1.00 0.00 C ATOM 360 O TRP A 23 31.737 8.937 5.780 1.00 0.00 O ATOM 361 CB TRP A 23 29.751 9.288 2.940 1.00 0.00 C ATOM 362 CG TRP A 23 28.527 8.881 3.711 1.00 0.00 C ATOM 363 CD1 TRP A 23 27.447 8.284 3.172 1.00 0.00 C ATOM 364 CD2 TRP A 23 28.209 9.093 5.102 1.00 0.00 C ATOM 365 NE1 TRP A 23 26.485 8.115 4.154 1.00 0.00 N ATOM 366 CE2 TRP A 23 26.913 8.606 5.367 1.00 0.00 C ATOM 367 CE3 TRP A 23 28.926 9.651 6.135 1.00 0.00 C ATOM 368 CZ2 TRP A 23 26.350 8.690 6.641 1.00 0.00 C ATOM 369 CZ3 TRP A 23 28.381 9.745 7.425 1.00 0.00 C ATOM 370 CH2 TRP A 23 27.088 9.268 7.678 1.00 0.00 C ATOM 0 H TRP A 23 30.697 7.245 2.063 1.00 0.00 H new ATOM 0 HA TRP A 23 31.828 9.528 3.406 1.00 0.00 H new ATOM 0 HB2 TRP A 23 29.805 10.376 2.919 1.00 0.00 H new ATOM 0 HB3 TRP A 23 29.641 8.954 1.908 1.00 0.00 H new ATOM 0 HD1 TRP A 23 27.347 7.985 2.139 1.00 0.00 H new ATOM 0 HE1 TRP A 23 25.575 7.682 3.998 1.00 0.00 H new ATOM 0 HE3 TRP A 23 29.923 10.022 5.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 25.355 8.313 6.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 28.959 10.186 8.224 1.00 0.00 H new ATOM 0 HH2 TRP A 23 26.664 9.346 8.668 1.00 0.00 H new ATOM 381 N LEU A 24 30.238 7.431 5.314 1.00 0.00 N ATOM 382 CA LEU A 24 30.151 7.003 6.726 1.00 0.00 C ATOM 383 C LEU A 24 31.561 6.841 7.311 1.00 0.00 C ATOM 384 O LEU A 24 31.811 7.204 8.442 1.00 0.00 O ATOM 385 CB LEU A 24 29.424 5.669 6.772 1.00 0.00 C ATOM 386 CG LEU A 24 27.994 5.896 7.247 1.00 0.00 C ATOM 387 CD1 LEU A 24 27.065 5.894 6.037 1.00 0.00 C ATOM 388 CD2 LEU A 24 27.589 4.776 8.199 1.00 0.00 C ATOM 0 H LEU A 24 29.625 6.927 4.673 1.00 0.00 H new ATOM 0 HA LEU A 24 29.614 7.749 7.311 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.423 5.207 5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.939 4.983 7.445 1.00 0.00 H new ATOM 0 HG LEU A 24 27.925 6.852 7.766 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.039 6.056 6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.357 6.691 5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.135 4.934 5.526 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.566 4.939 8.538 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.652 3.819 7.682 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.260 4.769 9.058 1.00 0.00 H new ATOM 400 N ARG A 25 32.481 6.296 6.550 1.00 0.00 N ATOM 401 CA ARG A 25 33.874 6.110 7.067 1.00 0.00 C ATOM 402 C ARG A 25 34.287 7.344 7.868 1.00 0.00 C ATOM 403 O ARG A 25 34.816 7.243 8.958 1.00 0.00 O ATOM 404 CB ARG A 25 34.840 5.928 5.897 1.00 0.00 C ATOM 405 CG ARG A 25 36.267 5.829 6.438 1.00 0.00 C ATOM 406 CD ARG A 25 36.413 4.540 7.246 1.00 0.00 C ATOM 407 NE ARG A 25 36.397 3.375 6.320 1.00 0.00 N ATOM 408 CZ ARG A 25 37.521 2.872 5.891 1.00 0.00 C ATOM 409 NH1 ARG A 25 38.238 2.118 6.677 1.00 0.00 N ATOM 410 NH2 ARG A 25 37.928 3.124 4.677 1.00 0.00 N ATOM 0 H ARG A 25 32.327 5.973 5.595 1.00 0.00 H new ATOM 0 HA ARG A 25 33.904 5.227 7.705 1.00 0.00 H new ATOM 0 HB2 ARG A 25 34.587 5.028 5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.757 6.767 5.206 1.00 0.00 H new ATOM 0 HG2 ARG A 25 36.982 5.839 5.615 1.00 0.00 H new ATOM 0 HG3 ARG A 25 36.491 6.692 7.065 1.00 0.00 H new ATOM 0 HD2 ARG A 25 37.344 4.556 7.813 1.00 0.00 H new ATOM 0 HD3 ARG A 25 35.601 4.456 7.969 1.00 0.00 H new ATOM 0 HE ARG A 25 35.509 2.971 6.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 37.919 1.922 7.626 1.00 0.00 H new ATOM 0 HH12 ARG A 25 39.117 1.724 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 25 37.367 3.715 4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 25 38.807 2.730 4.342 1.00 0.00 H new ATOM 424 N LYS A 26 34.039 8.506 7.334 1.00 0.00 N ATOM 425 CA LYS A 26 34.392 9.762 8.050 1.00 0.00 C ATOM 426 C LYS A 26 33.267 10.102 9.034 1.00 0.00 C ATOM 427 O LYS A 26 32.825 11.230 9.121 1.00 0.00 O ATOM 428 CB LYS A 26 34.533 10.897 7.033 1.00 0.00 C ATOM 429 CG LYS A 26 35.950 10.902 6.455 1.00 0.00 C ATOM 430 CD LYS A 26 35.880 11.078 4.936 1.00 0.00 C ATOM 431 CE LYS A 26 36.062 12.556 4.580 1.00 0.00 C ATOM 432 NZ LYS A 26 34.835 13.314 4.956 1.00 0.00 N ATOM 0 H LYS A 26 33.602 8.640 6.422 1.00 0.00 H new ATOM 0 HA LYS A 26 35.331 9.634 8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 26 33.804 10.773 6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 26 34.322 11.854 7.510 1.00 0.00 H new ATOM 0 HG2 LYS A 26 36.533 11.709 6.899 1.00 0.00 H new ATOM 0 HG3 LYS A 26 36.458 9.970 6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 26 36.654 10.480 4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 26 34.921 10.719 4.562 1.00 0.00 H new ATOM 0 HE2 LYS A 26 36.928 12.963 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 26 36.255 12.663 3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.888 14.276 4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 33.997 12.830 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 34.763 13.366 5.992 1.00 0.00 H new