USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=0 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= -5.25! K(o=-5.3!,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 26.242 8.153 7.701 1.00 0.00 N ATOM 222 CA LEU A 15 26.750 7.295 6.592 1.00 0.00 C ATOM 223 C LEU A 15 27.722 6.255 7.152 1.00 0.00 C ATOM 224 O LEU A 15 28.555 5.722 6.446 1.00 0.00 O ATOM 225 CB LEU A 15 27.468 8.168 5.559 1.00 0.00 C ATOM 226 CG LEU A 15 28.764 8.712 6.162 1.00 0.00 C ATOM 227 CD1 LEU A 15 29.956 8.217 5.341 1.00 0.00 C ATOM 228 CD2 LEU A 15 28.733 10.242 6.140 1.00 0.00 C ATOM 0 HA LEU A 15 25.913 6.785 6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.687 7.585 4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 15 26.823 8.992 5.253 1.00 0.00 H new ATOM 0 HG LEU A 15 28.860 8.363 7.190 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.880 8.605 5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.979 7.127 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.860 8.566 4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.656 10.631 6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.637 10.589 5.111 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.884 10.597 6.724 1.00 0.00 H new ATOM 240 N ASN A 16 27.623 5.966 8.419 1.00 0.00 N ATOM 241 CA ASN A 16 28.538 4.964 9.037 1.00 0.00 C ATOM 242 C ASN A 16 27.908 3.569 8.967 1.00 0.00 C ATOM 243 O ASN A 16 28.508 2.587 9.357 1.00 0.00 O ATOM 244 CB ASN A 16 28.795 5.347 10.502 1.00 0.00 C ATOM 245 CG ASN A 16 27.629 4.888 11.388 1.00 0.00 C ATOM 246 OD1 ASN A 16 27.817 4.599 12.553 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.426 4.806 10.885 1.00 0.00 N ATOM 0 H ASN A 16 26.945 6.382 9.057 1.00 0.00 H new ATOM 0 HA ASN A 16 29.483 4.952 8.493 1.00 0.00 H new ATOM 0 HB2 ASN A 16 29.723 4.891 10.846 1.00 0.00 H new ATOM 0 HB3 ASN A 16 28.920 6.427 10.586 1.00 0.00 H new ATOM 0 HD21 ASN A 16 25.648 4.500 11.470 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.264 5.048 9.907 1.00 0.00 H new ATOM 254 N GLU A 17 26.700 3.474 8.483 1.00 0.00 N ATOM 255 CA GLU A 17 26.032 2.145 8.401 1.00 0.00 C ATOM 256 C GLU A 17 26.556 1.372 7.190 1.00 0.00 C ATOM 257 O GLU A 17 26.789 0.181 7.256 1.00 0.00 O ATOM 258 CB GLU A 17 24.523 2.347 8.263 1.00 0.00 C ATOM 259 CG GLU A 17 23.962 2.884 9.579 1.00 0.00 C ATOM 260 CD GLU A 17 22.479 3.217 9.407 1.00 0.00 C ATOM 261 OE1 GLU A 17 21.618 2.379 9.590 1.00 0.00 O ATOM 0 H GLU A 17 26.147 4.260 8.141 1.00 0.00 H new ATOM 0 HA GLU A 17 26.247 1.577 9.306 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.311 3.044 7.453 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.040 1.404 8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.090 2.144 10.369 1.00 0.00 H new ATOM 0 HG3 GLU A 17 24.512 3.774 9.884 1.00 0.00 H new ATOM 287 N GLU A 19 29.430 1.638 5.854 1.00 0.00 N ATOM 288 CA GLU A 19 30.910 1.825 5.807 1.00 0.00 C ATOM 289 C GLU A 19 31.600 0.468 5.633 1.00 0.00 C ATOM 290 O GLU A 19 32.472 0.309 4.803 1.00 0.00 O ATOM 291 CB GLU A 19 31.384 2.473 7.109 1.00 0.00 C ATOM 292 CG GLU A 19 31.867 3.896 6.825 1.00 0.00 C ATOM 293 CD GLU A 19 32.957 3.859 5.754 1.00 0.00 C ATOM 294 OE1 GLU A 19 34.029 3.354 6.045 1.00 0.00 O ATOM 295 OE2 GLU A 19 32.702 4.336 4.660 1.00 0.00 O ATOM 0 HA GLU A 19 31.164 2.468 4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.571 2.492 7.835 1.00 0.00 H new ATOM 0 HB3 GLU A 19 32.190 1.885 7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 19 31.034 4.514 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 19 32.254 4.349 7.738 1.00 0.00 H new ATOM 302 N ARG A 20 31.219 -0.511 6.409 1.00 0.00 N ATOM 303 CA ARG A 20 31.858 -1.854 6.283 1.00 0.00 C ATOM 304 C ARG A 20 31.160 -2.640 5.182 1.00 0.00 C ATOM 305 O ARG A 20 31.786 -3.074 4.254 1.00 0.00 O ATOM 306 CB ARG A 20 31.752 -2.609 7.609 1.00 0.00 C ATOM 307 CG ARG A 20 31.863 -1.623 8.775 1.00 0.00 C ATOM 308 CD ARG A 20 33.161 -0.825 8.650 1.00 0.00 C ATOM 309 NE ARG A 20 33.607 -0.391 10.004 1.00 0.00 N ATOM 310 CZ ARG A 20 33.890 -1.283 10.913 1.00 0.00 C ATOM 311 NH1 ARG A 20 34.847 -2.144 10.705 1.00 0.00 N ATOM 312 NH2 ARG A 20 33.212 -1.317 12.028 1.00 0.00 N ATOM 0 H ARG A 20 30.495 -0.440 7.123 1.00 0.00 H new ATOM 0 HA ARG A 20 32.912 -1.733 6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 20 30.803 -3.142 7.660 1.00 0.00 H new ATOM 0 HB3 ARG A 20 32.542 -3.357 7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 20 31.008 -0.947 8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 20 31.845 -2.161 9.723 1.00 0.00 H new ATOM 0 HD2 ARG A 20 33.932 -1.435 8.179 1.00 0.00 H new ATOM 0 HD3 ARG A 20 33.007 0.044 8.010 1.00 0.00 H new ATOM 0 HE ARG A 20 33.691 0.602 10.220 1.00 0.00 H new ATOM 0 HH11 ARG A 20 35.374 -2.120 9.832 1.00 0.00 H new ATOM 0 HH12 ARG A 20 35.069 -2.842 11.415 1.00 0.00 H new ATOM 0 HH21 ARG A 20 32.461 -0.646 12.189 1.00 0.00 H new ATOM 0 HH22 ARG A 20 33.433 -2.015 12.738 1.00 0.00 H new ATOM 326 N VAL A 21 29.866 -2.811 5.224 1.00 0.00 N ATOM 327 CA VAL A 21 29.223 -3.560 4.100 1.00 0.00 C ATOM 328 C VAL A 21 29.822 -3.029 2.796 1.00 0.00 C ATOM 329 O VAL A 21 29.933 -3.724 1.806 1.00 0.00 O ATOM 330 CB VAL A 21 27.707 -3.361 4.116 1.00 0.00 C ATOM 331 CG1 VAL A 21 27.389 -1.867 4.129 1.00 0.00 C ATOM 332 CG2 VAL A 21 27.098 -3.998 2.866 1.00 0.00 C ATOM 0 H VAL A 21 29.242 -2.479 5.959 1.00 0.00 H new ATOM 0 HA VAL A 21 29.409 -4.629 4.199 1.00 0.00 H new ATOM 0 HB VAL A 21 27.288 -3.830 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.308 -1.725 4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.824 -1.410 5.018 1.00 0.00 H new ATOM 0 HG13 VAL A 21 27.807 -1.398 3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 21 26.017 -3.857 2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.517 -3.527 1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 21 27.325 -5.064 2.854 1.00 0.00 H new ATOM 342 N GLU A 22 30.273 -1.805 2.838 1.00 0.00 N ATOM 343 CA GLU A 22 30.949 -1.197 1.672 1.00 0.00 C ATOM 344 C GLU A 22 32.308 -1.861 1.525 1.00 0.00 C ATOM 345 O GLU A 22 32.610 -2.545 0.568 1.00 0.00 O ATOM 346 CB GLU A 22 31.171 0.306 1.970 1.00 0.00 C ATOM 347 CG GLU A 22 32.585 0.764 1.539 1.00 0.00 C ATOM 348 CD GLU A 22 32.557 2.246 1.165 1.00 0.00 C ATOM 349 OE1 GLU A 22 31.657 2.636 0.440 1.00 0.00 O ATOM 350 OE2 GLU A 22 33.435 2.966 1.610 1.00 0.00 O ATOM 0 H GLU A 22 30.197 -1.194 3.651 1.00 0.00 H new ATOM 0 HA GLU A 22 30.355 -1.323 0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 22 30.420 0.897 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.036 0.491 3.036 1.00 0.00 H new ATOM 0 HG2 GLU A 22 33.294 0.597 2.350 1.00 0.00 H new ATOM 0 HG3 GLU A 22 32.926 0.172 0.690 1.00 0.00 H new ATOM 357 N TRP A 23 33.132 -1.587 2.482 1.00 0.00 N ATOM 358 CA TRP A 23 34.510 -2.087 2.486 1.00 0.00 C ATOM 359 C TRP A 23 34.505 -3.593 2.680 1.00 0.00 C ATOM 360 O TRP A 23 35.027 -4.328 1.869 1.00 0.00 O ATOM 361 CB TRP A 23 35.245 -1.298 3.581 1.00 0.00 C ATOM 362 CG TRP A 23 35.501 -2.048 4.852 1.00 0.00 C ATOM 363 CD1 TRP A 23 35.166 -1.596 6.077 1.00 0.00 C ATOM 364 CD2 TRP A 23 36.184 -3.305 5.059 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.637 -2.484 7.030 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.275 -3.559 6.445 1.00 0.00 C ATOM 367 CE3 TRP A 23 36.731 -4.222 4.181 1.00 0.00 C ATOM 368 CZ2 TRP A 23 36.910 -4.702 6.936 1.00 0.00 C ATOM 369 CZ3 TRP A 23 37.367 -5.382 4.655 1.00 0.00 C ATOM 370 CH2 TRP A 23 37.465 -5.618 6.035 1.00 0.00 C ATOM 0 H TRP A 23 32.892 -1.014 3.291 1.00 0.00 H new ATOM 0 HA TRP A 23 35.034 -1.932 1.543 1.00 0.00 H new ATOM 0 HB2 TRP A 23 36.200 -0.958 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 23 34.663 -0.407 3.816 1.00 0.00 H new ATOM 0 HD1 TRP A 23 34.619 -0.688 6.282 1.00 0.00 H new ATOM 0 HE1 TRP A 23 35.526 -2.359 8.036 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.669 -4.045 3.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 36.972 -4.877 8.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 37.781 -6.093 3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 23 37.966 -6.502 6.400 1.00 0.00 H new ATOM 381 N LEU A 24 33.903 -4.061 3.715 1.00 0.00 N ATOM 382 CA LEU A 24 33.830 -5.525 3.940 1.00 0.00 C ATOM 383 C LEU A 24 33.520 -6.232 2.612 1.00 0.00 C ATOM 384 O LEU A 24 34.013 -7.308 2.337 1.00 0.00 O ATOM 385 CB LEU A 24 32.683 -5.792 4.903 1.00 0.00 C ATOM 386 CG LEU A 24 33.161 -6.553 6.138 1.00 0.00 C ATOM 387 CD1 LEU A 24 34.455 -5.937 6.642 1.00 0.00 C ATOM 388 CD2 LEU A 24 32.102 -6.440 7.233 1.00 0.00 C ATOM 0 H LEU A 24 33.450 -3.491 4.429 1.00 0.00 H new ATOM 0 HA LEU A 24 34.776 -5.892 4.340 1.00 0.00 H new ATOM 0 HB2 LEU A 24 32.233 -4.847 5.207 1.00 0.00 H new ATOM 0 HB3 LEU A 24 31.907 -6.366 4.397 1.00 0.00 H new ATOM 0 HG LEU A 24 33.326 -7.599 5.881 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.797 -6.479 7.523 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.214 -5.996 5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.283 -4.893 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 24 32.435 -6.981 8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 24 31.949 -5.390 7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 24 31.164 -6.868 6.878 1.00 0.00 H new ATOM 400 N ARG A 25 32.687 -5.635 1.796 1.00 0.00 N ATOM 401 CA ARG A 25 32.315 -6.262 0.490 1.00 0.00 C ATOM 402 C ARG A 25 33.564 -6.737 -0.254 1.00 0.00 C ATOM 403 O ARG A 25 33.618 -7.849 -0.742 1.00 0.00 O ATOM 404 CB ARG A 25 31.576 -5.240 -0.376 1.00 0.00 C ATOM 405 CG ARG A 25 31.214 -5.882 -1.717 1.00 0.00 C ATOM 406 CD ARG A 25 29.742 -5.616 -2.032 1.00 0.00 C ATOM 407 NE ARG A 25 29.190 -6.752 -2.821 1.00 0.00 N ATOM 408 CZ ARG A 25 28.290 -6.532 -3.739 1.00 0.00 C ATOM 409 NH1 ARG A 25 27.068 -6.231 -3.396 1.00 0.00 N ATOM 410 NH2 ARG A 25 28.612 -6.615 -5.001 1.00 0.00 N ATOM 0 H ARG A 25 32.246 -4.734 1.980 1.00 0.00 H new ATOM 0 HA ARG A 25 31.672 -7.120 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 25 30.674 -4.900 0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.202 -4.362 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.845 -5.476 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.400 -6.955 -1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.178 -5.493 -1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.641 -4.687 -2.593 1.00 0.00 H new ATOM 0 HE ARG A 25 29.516 -7.702 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 25 26.816 -6.168 -2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.364 -6.059 -4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 25 29.567 -6.852 -5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.908 -6.443 -5.719 1.00 0.00 H new ATOM 424 N LYS A 26 34.563 -5.904 -0.361 1.00 0.00 N ATOM 425 CA LYS A 26 35.803 -6.306 -1.089 1.00 0.00 C ATOM 426 C LYS A 26 36.698 -7.173 -0.191 1.00 0.00 C ATOM 427 O LYS A 26 37.909 -7.082 -0.242 1.00 0.00 O ATOM 428 CB LYS A 26 36.571 -5.049 -1.505 1.00 0.00 C ATOM 429 CG LYS A 26 36.266 -4.726 -2.969 1.00 0.00 C ATOM 430 CD LYS A 26 36.159 -3.209 -3.146 1.00 0.00 C ATOM 431 CE LYS A 26 36.730 -2.813 -4.509 1.00 0.00 C ATOM 432 NZ LYS A 26 36.539 -1.350 -4.724 1.00 0.00 N ATOM 0 H LYS A 26 34.575 -4.960 0.025 1.00 0.00 H new ATOM 0 HA LYS A 26 35.524 -6.885 -1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 26 36.288 -4.210 -0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 26 37.642 -5.203 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 26 37.052 -5.123 -3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 26 35.335 -5.205 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 26 35.118 -2.896 -3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 26 36.703 -2.700 -2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 26 37.790 -3.063 -4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 26 36.234 -3.375 -5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 36.927 -1.082 -5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 35.524 -1.125 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 37.032 -0.822 -3.976 1.00 0.00 H new