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= -0.287 K(o=-0.29,f=-2.7!) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= -0.0369 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 24.185 -0.515 -8.319 1.00 0.00 N ATOM 222 CA LEU A 15 24.411 -1.665 -7.399 1.00 0.00 C ATOM 223 C LEU A 15 25.907 -1.956 -7.304 1.00 0.00 C ATOM 224 O LEU A 15 26.349 -2.781 -6.529 1.00 0.00 O ATOM 225 CB LEU A 15 23.673 -2.897 -7.927 1.00 0.00 C ATOM 226 CG LEU A 15 23.842 -4.058 -6.946 1.00 0.00 C ATOM 227 CD1 LEU A 15 22.537 -4.855 -6.865 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.967 -4.973 -7.432 1.00 0.00 C ATOM 0 HA LEU A 15 24.030 -1.418 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.615 -2.670 -8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.064 -3.175 -8.906 1.00 0.00 H new ATOM 0 HG LEU A 15 24.089 -3.666 -5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.659 -5.682 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.734 -4.204 -6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.288 -5.247 -7.851 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.089 -5.801 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.718 -5.363 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.897 -4.407 -7.490 1.00 0.00 H new ATOM 240 N ASN A 16 26.680 -1.274 -8.088 1.00 0.00 N ATOM 241 CA ASN A 16 28.155 -1.479 -8.069 1.00 0.00 C ATOM 242 C ASN A 16 28.801 -0.427 -7.163 1.00 0.00 C ATOM 243 O ASN A 16 29.995 -0.431 -6.941 1.00 0.00 O ATOM 244 CB ASN A 16 28.704 -1.323 -9.489 1.00 0.00 C ATOM 245 CG ASN A 16 29.488 -2.577 -9.878 1.00 0.00 C ATOM 246 OD1 ASN A 16 29.885 -3.349 -9.027 1.00 0.00 O ATOM 247 ND2 ASN A 16 29.733 -2.813 -11.138 1.00 0.00 N ATOM 0 H ASN A 16 26.353 -0.572 -8.752 1.00 0.00 H new ATOM 0 HA ASN A 16 28.381 -2.477 -7.693 1.00 0.00 H new ATOM 0 HB2 ASN A 16 27.885 -1.162 -10.190 1.00 0.00 H new ATOM 0 HB3 ASN A 16 29.349 -0.446 -9.546 1.00 0.00 H new ATOM 0 HD21 ASN A 16 30.257 -3.645 -11.408 1.00 0.00 H new ATOM 0 HD22 ASN A 16 29.400 -2.165 -11.852 1.00 0.00 H new ATOM 254 N GLU A 17 28.017 0.484 -6.651 1.00 0.00 N ATOM 255 CA GLU A 17 28.574 1.550 -5.772 1.00 0.00 C ATOM 256 C GLU A 17 28.633 1.057 -4.324 1.00 0.00 C ATOM 257 O GLU A 17 28.953 1.805 -3.421 1.00 0.00 O ATOM 258 CB GLU A 17 27.669 2.781 -5.852 1.00 0.00 C ATOM 259 CG GLU A 17 28.437 4.020 -5.390 1.00 0.00 C ATOM 260 CD GLU A 17 27.466 5.196 -5.254 1.00 0.00 C ATOM 261 OE1 GLU A 17 27.657 6.080 -4.444 1.00 0.00 O ATOM 0 H GLU A 17 27.010 0.535 -6.805 1.00 0.00 H new ATOM 0 HA GLU A 17 29.581 1.803 -6.102 1.00 0.00 H new ATOM 0 HB2 GLU A 17 27.318 2.920 -6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.786 2.636 -5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.925 3.824 -4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.222 4.263 -6.106 1.00 0.00 H new ATOM 287 N GLU A 19 29.557 -2.573 -3.684 1.00 0.00 N ATOM 288 CA GLU A 19 30.040 -3.982 -3.720 1.00 0.00 C ATOM 289 C GLU A 19 31.319 -4.086 -2.888 1.00 0.00 C ATOM 290 O GLU A 19 31.305 -4.549 -1.765 1.00 0.00 O ATOM 291 CB GLU A 19 30.330 -4.393 -5.165 1.00 0.00 C ATOM 292 CG GLU A 19 29.050 -4.928 -5.812 1.00 0.00 C ATOM 293 CD GLU A 19 29.368 -6.200 -6.600 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.256 -6.149 -7.436 1.00 0.00 O ATOM 295 OE2 GLU A 19 28.719 -7.203 -6.356 1.00 0.00 O ATOM 0 HA GLU A 19 29.277 -4.644 -3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.705 -3.539 -5.729 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.108 -5.156 -5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.304 -5.139 -5.046 1.00 0.00 H new ATOM 0 HG3 GLU A 19 28.623 -4.175 -6.474 1.00 0.00 H new ATOM 302 N ARG A 20 32.423 -3.643 -3.425 1.00 0.00 N ATOM 303 CA ARG A 20 33.699 -3.701 -2.659 1.00 0.00 C ATOM 304 C ARG A 20 33.810 -2.463 -1.783 1.00 0.00 C ATOM 305 O ARG A 20 34.081 -2.566 -0.617 1.00 0.00 O ATOM 306 CB ARG A 20 34.884 -3.759 -3.626 1.00 0.00 C ATOM 307 CG ARG A 20 34.663 -4.879 -4.645 1.00 0.00 C ATOM 308 CD ARG A 20 34.875 -4.332 -6.058 1.00 0.00 C ATOM 309 NE ARG A 20 35.099 -5.464 -7.001 1.00 0.00 N ATOM 310 CZ ARG A 20 34.197 -5.756 -7.899 1.00 0.00 C ATOM 311 NH1 ARG A 20 32.944 -5.458 -7.685 1.00 0.00 N ATOM 312 NH2 ARG A 20 34.546 -6.349 -9.008 1.00 0.00 N ATOM 0 H ARG A 20 32.496 -3.244 -4.361 1.00 0.00 H new ATOM 0 HA ARG A 20 33.709 -4.594 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 20 34.994 -2.804 -4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 20 35.808 -3.933 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 20 35.354 -5.700 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 20 33.655 -5.281 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 20 34.006 -3.752 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 20 35.731 -3.657 -6.074 1.00 0.00 H new ATOM 0 HE ARG A 20 35.958 -6.011 -6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 20 32.670 -4.997 -6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 20 32.239 -5.686 -8.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 35.524 -6.585 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 20 33.840 -6.577 -9.709 1.00 0.00 H new ATOM 326 N VAL A 21 33.556 -1.286 -2.292 1.00 0.00 N ATOM 327 CA VAL A 21 33.634 -0.092 -1.393 1.00 0.00 C ATOM 328 C VAL A 21 32.953 -0.464 -0.075 1.00 0.00 C ATOM 329 O VAL A 21 33.303 0.015 0.986 1.00 0.00 O ATOM 330 CB VAL A 21 32.945 1.114 -2.041 1.00 0.00 C ATOM 331 CG1 VAL A 21 31.649 0.660 -2.716 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.620 2.159 -0.970 1.00 0.00 C ATOM 0 H VAL A 21 33.305 -1.099 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 21 34.673 0.187 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 21 33.611 1.552 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 21 31.159 1.518 -3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 31.878 -0.082 -3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 21 30.986 0.220 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.130 3.015 -1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.956 1.721 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.542 2.485 -0.488 1.00 0.00 H new ATOM 342 N GLU A 22 32.030 -1.381 -0.146 1.00 0.00 N ATOM 343 CA GLU A 22 31.363 -1.881 1.074 1.00 0.00 C ATOM 344 C GLU A 22 32.370 -2.725 1.837 1.00 0.00 C ATOM 345 O GLU A 22 32.780 -2.424 2.941 1.00 0.00 O ATOM 346 CB GLU A 22 30.181 -2.786 0.652 1.00 0.00 C ATOM 347 CG GLU A 22 30.144 -4.090 1.485 1.00 0.00 C ATOM 348 CD GLU A 22 28.705 -4.601 1.574 1.00 0.00 C ATOM 349 OE1 GLU A 22 27.848 -3.832 1.978 1.00 0.00 O ATOM 350 OE2 GLU A 22 28.485 -5.753 1.237 1.00 0.00 O ATOM 0 H GLU A 22 31.709 -1.808 -1.015 1.00 0.00 H new ATOM 0 HA GLU A 22 31.002 -1.055 1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 22 29.243 -2.245 0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 22 30.268 -3.031 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 22 30.781 -4.845 1.025 1.00 0.00 H new ATOM 0 HG3 GLU A 22 30.538 -3.906 2.485 1.00 0.00 H new ATOM 357 N TRP A 23 32.711 -3.820 1.238 1.00 0.00 N ATOM 358 CA TRP A 23 33.626 -4.779 1.862 1.00 0.00 C ATOM 359 C TRP A 23 35.019 -4.174 1.959 1.00 0.00 C ATOM 360 O TRP A 23 35.583 -4.091 3.030 1.00 0.00 O ATOM 361 CB TRP A 23 33.540 -6.075 1.034 1.00 0.00 C ATOM 362 CG TRP A 23 34.651 -6.277 0.046 1.00 0.00 C ATOM 363 CD1 TRP A 23 34.465 -6.525 -1.266 1.00 0.00 C ATOM 364 CD2 TRP A 23 36.078 -6.328 0.266 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.694 -6.747 -1.863 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.723 -6.636 -0.952 1.00 0.00 C ATOM 367 CE3 TRP A 23 36.853 -6.139 1.395 1.00 0.00 C ATOM 368 CZ2 TRP A 23 38.110 -6.764 -1.030 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.252 -6.257 1.335 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.880 -6.576 0.123 1.00 0.00 C ATOM 0 H TRP A 23 32.379 -4.092 0.313 1.00 0.00 H new ATOM 0 HA TRP A 23 33.357 -5.020 2.891 1.00 0.00 H new ATOM 0 HB2 TRP A 23 33.525 -6.924 1.718 1.00 0.00 H new ATOM 0 HB3 TRP A 23 32.592 -6.082 0.497 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.510 -6.547 -1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 23 35.822 -6.965 -2.851 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.378 -5.898 2.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 38.584 -7.006 -1.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 38.845 -6.102 2.224 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.954 -6.676 0.079 1.00 0.00 H new ATOM 381 N LEU A 24 35.565 -3.740 0.868 1.00 0.00 N ATOM 382 CA LEU A 24 36.916 -3.110 0.881 1.00 0.00 C ATOM 383 C LEU A 24 37.132 -2.339 2.190 1.00 0.00 C ATOM 384 O LEU A 24 38.198 -2.367 2.772 1.00 0.00 O ATOM 385 CB LEU A 24 36.991 -2.123 -0.280 1.00 0.00 C ATOM 386 CG LEU A 24 38.077 -2.534 -1.272 1.00 0.00 C ATOM 387 CD1 LEU A 24 37.992 -4.035 -1.521 1.00 0.00 C ATOM 388 CD2 LEU A 24 37.851 -1.800 -2.591 1.00 0.00 C ATOM 0 H LEU A 24 35.129 -3.793 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 24 37.679 -3.884 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.027 -2.077 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.199 -1.123 0.100 1.00 0.00 H new ATOM 0 HG LEU A 24 39.057 -2.282 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.766 -4.331 -2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.136 -4.568 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 24 37.012 -4.281 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.623 -2.088 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.871 -2.062 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.897 -0.724 -2.421 1.00 0.00 H new ATOM 400 N ARG A 25 36.124 -1.646 2.651 1.00 0.00 N ATOM 401 CA ARG A 25 36.259 -0.865 3.915 1.00 0.00 C ATOM 402 C ARG A 25 36.647 -1.799 5.065 1.00 0.00 C ATOM 403 O ARG A 25 37.627 -1.583 5.750 1.00 0.00 O ATOM 404 CB ARG A 25 34.922 -0.187 4.233 1.00 0.00 C ATOM 405 CG ARG A 25 34.931 0.331 5.673 1.00 0.00 C ATOM 406 CD ARG A 25 33.751 1.281 5.882 1.00 0.00 C ATOM 407 NE ARG A 25 33.180 1.073 7.242 1.00 0.00 N ATOM 408 CZ ARG A 25 32.097 1.709 7.600 1.00 0.00 C ATOM 409 NH1 ARG A 25 32.167 2.959 7.971 1.00 0.00 N ATOM 410 NH2 ARG A 25 30.946 1.096 7.585 1.00 0.00 N ATOM 0 H ARG A 25 35.209 -1.587 2.204 1.00 0.00 H new ATOM 0 HA ARG A 25 37.035 -0.109 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 25 34.749 0.638 3.542 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.104 -0.894 4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 25 34.867 -0.504 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 25 35.868 0.848 5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 25 34.078 2.315 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 25 32.988 1.102 5.124 1.00 0.00 H new ATOM 0 HE ARG A 25 33.635 0.434 7.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 33.067 3.438 7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.321 3.456 8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.892 0.120 7.294 1.00 0.00 H new ATOM 0 HH22 ARG A 25 30.100 1.593 7.865 1.00 0.00 H new ATOM 424 N LYS A 26 35.881 -2.831 5.288 1.00 0.00 N ATOM 425 CA LYS A 26 36.197 -3.774 6.399 1.00 0.00 C ATOM 426 C LYS A 26 37.582 -4.397 6.185 1.00 0.00 C ATOM 427 O LYS A 26 38.134 -5.017 7.072 1.00 0.00 O ATOM 428 CB LYS A 26 35.141 -4.880 6.435 1.00 0.00 C ATOM 429 CG LYS A 26 33.807 -4.296 6.907 1.00 0.00 C ATOM 430 CD LYS A 26 32.661 -4.945 6.129 1.00 0.00 C ATOM 431 CE LYS A 26 31.422 -5.030 7.022 1.00 0.00 C ATOM 432 NZ LYS A 26 31.628 -6.077 8.063 1.00 0.00 N ATOM 0 H LYS A 26 35.048 -3.063 4.748 1.00 0.00 H new ATOM 0 HA LYS A 26 36.196 -3.229 7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 26 35.027 -5.321 5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 35.458 -5.679 7.105 1.00 0.00 H new ATOM 0 HG2 LYS A 26 33.680 -4.470 7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.797 -3.216 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.439 -4.363 5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.952 -5.941 5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.234 -4.065 7.494 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.544 -5.267 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.707 -6.460 8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 32.213 -6.844 7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 32.108 -5.659 8.885 1.00 0.00 H new