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= -0.661 K(o=-0.66,f=-7.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 22.344 8.830 -0.865 1.00 0.00 N ATOM 222 CA LEU A 15 23.487 9.659 -0.388 1.00 0.00 C ATOM 223 C LEU A 15 24.318 8.847 0.600 1.00 0.00 C ATOM 224 O LEU A 15 25.135 9.375 1.329 1.00 0.00 O ATOM 225 CB LEU A 15 22.951 10.914 0.309 1.00 0.00 C ATOM 226 CG LEU A 15 23.087 12.121 -0.619 1.00 0.00 C ATOM 227 CD1 LEU A 15 24.565 12.372 -0.918 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.341 11.845 -1.926 1.00 0.00 C ATOM 0 HA LEU A 15 24.107 9.951 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.906 10.770 0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.501 11.091 1.233 1.00 0.00 H new ATOM 0 HG LEU A 15 22.661 13.000 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.661 13.233 -1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.096 12.569 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.993 11.493 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.437 12.705 -2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.767 10.965 -2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.287 11.668 -1.713 1.00 0.00 H new ATOM 240 N ASN A 16 24.111 7.564 0.630 1.00 0.00 N ATOM 241 CA ASN A 16 24.880 6.701 1.571 1.00 0.00 C ATOM 242 C ASN A 16 26.134 6.168 0.874 1.00 0.00 C ATOM 243 O ASN A 16 26.918 5.446 1.458 1.00 0.00 O ATOM 244 CB ASN A 16 24.004 5.525 2.007 1.00 0.00 C ATOM 245 CG ASN A 16 23.659 4.669 0.787 1.00 0.00 C ATOM 246 OD1 ASN A 16 23.909 5.061 -0.335 1.00 0.00 O ATOM 247 ND2 ASN A 16 23.091 3.506 0.959 1.00 0.00 N ATOM 0 H ASN A 16 23.440 7.071 0.042 1.00 0.00 H new ATOM 0 HA ASN A 16 25.173 7.286 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.527 4.924 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.092 5.892 2.478 1.00 0.00 H new ATOM 0 HD21 ASN A 16 22.858 2.928 0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.880 3.176 1.901 1.00 0.00 H new ATOM 254 N GLU A 17 26.329 6.507 -0.370 1.00 0.00 N ATOM 255 CA GLU A 17 27.530 6.006 -1.095 1.00 0.00 C ATOM 256 C GLU A 17 28.656 7.040 -1.020 1.00 0.00 C ATOM 257 O GLU A 17 29.822 6.702 -1.078 1.00 0.00 O ATOM 258 CB GLU A 17 27.172 5.756 -2.560 1.00 0.00 C ATOM 259 CG GLU A 17 28.054 4.637 -3.117 1.00 0.00 C ATOM 260 CD GLU A 17 27.189 3.414 -3.424 1.00 0.00 C ATOM 261 OE1 GLU A 17 27.430 2.330 -2.931 1.00 0.00 O ATOM 0 H GLU A 17 25.710 7.108 -0.915 1.00 0.00 H new ATOM 0 HA GLU A 17 27.864 5.077 -0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.121 5.482 -2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.313 6.668 -3.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.561 4.974 -4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 17 28.829 4.376 -2.396 1.00 0.00 H new ATOM 287 N GLU A 19 29.297 8.790 1.510 1.00 0.00 N ATOM 288 CA GLU A 19 29.621 8.984 2.953 1.00 0.00 C ATOM 289 C GLU A 19 30.794 8.072 3.316 1.00 0.00 C ATOM 290 O GLU A 19 31.606 8.381 4.165 1.00 0.00 O ATOM 291 CB GLU A 19 28.403 8.615 3.804 1.00 0.00 C ATOM 292 CG GLU A 19 27.996 9.817 4.658 1.00 0.00 C ATOM 293 CD GLU A 19 27.230 9.331 5.889 1.00 0.00 C ATOM 294 OE1 GLU A 19 26.900 8.157 5.931 1.00 0.00 O ATOM 295 OE2 GLU A 19 26.986 10.140 6.769 1.00 0.00 O ATOM 0 HA GLU A 19 29.886 10.025 3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.575 8.314 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 19 28.637 7.763 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.881 10.376 4.964 1.00 0.00 H new ATOM 0 HG3 GLU A 19 27.375 10.497 4.075 1.00 0.00 H new ATOM 302 N ARG A 20 30.880 6.948 2.663 1.00 0.00 N ATOM 303 CA ARG A 20 31.987 5.988 2.934 1.00 0.00 C ATOM 304 C ARG A 20 33.230 6.418 2.172 1.00 0.00 C ATOM 305 O ARG A 20 34.312 6.362 2.692 1.00 0.00 O ATOM 306 CB ARG A 20 31.557 4.595 2.477 1.00 0.00 C ATOM 307 CG ARG A 20 31.305 4.607 0.967 1.00 0.00 C ATOM 308 CD ARG A 20 30.512 3.359 0.572 1.00 0.00 C ATOM 309 NE ARG A 20 29.193 3.369 1.265 1.00 0.00 N ATOM 310 CZ ARG A 20 28.799 2.320 1.934 1.00 0.00 C ATOM 311 NH1 ARG A 20 28.734 1.158 1.345 1.00 0.00 N ATOM 312 NH2 ARG A 20 28.470 2.434 3.191 1.00 0.00 N ATOM 0 H ARG A 20 30.222 6.649 1.943 1.00 0.00 H new ATOM 0 HA ARG A 20 32.211 5.971 4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.330 3.866 2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 20 30.653 4.291 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.754 5.505 0.687 1.00 0.00 H new ATOM 0 HG3 ARG A 20 32.253 4.634 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 20 30.367 3.334 -0.508 1.00 0.00 H new ATOM 0 HD3 ARG A 20 31.069 2.461 0.840 1.00 0.00 H new ATOM 0 HE ARG A 20 28.598 4.196 1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 20 28.991 1.069 0.362 1.00 0.00 H new ATOM 0 HH12 ARG A 20 28.426 0.338 1.868 1.00 0.00 H new ATOM 0 HH21 ARG A 20 28.521 3.343 3.651 1.00 0.00 H new ATOM 0 HH22 ARG A 20 28.162 1.614 3.714 1.00 0.00 H new ATOM 326 N VAL A 21 33.112 6.886 0.961 1.00 0.00 N ATOM 327 CA VAL A 21 34.350 7.329 0.255 1.00 0.00 C ATOM 328 C VAL A 21 35.177 8.146 1.243 1.00 0.00 C ATOM 329 O VAL A 21 36.391 8.179 1.194 1.00 0.00 O ATOM 330 CB VAL A 21 33.994 8.169 -0.973 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.558 7.247 -2.113 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.847 9.121 -0.623 1.00 0.00 C ATOM 0 H VAL A 21 32.240 6.980 0.440 1.00 0.00 H new ATOM 0 HA VAL A 21 34.919 6.467 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 21 34.865 8.745 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 21 33.304 7.845 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 21 34.372 6.567 -2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 21 32.686 6.671 -1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.592 9.720 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.976 8.543 -0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.155 9.778 0.190 1.00 0.00 H new ATOM 342 N GLU A 22 34.510 8.743 2.188 1.00 0.00 N ATOM 343 CA GLU A 22 35.214 9.492 3.248 1.00 0.00 C ATOM 344 C GLU A 22 35.907 8.478 4.132 1.00 0.00 C ATOM 345 O GLU A 22 37.116 8.365 4.191 1.00 0.00 O ATOM 346 CB GLU A 22 34.172 10.233 4.113 1.00 0.00 C ATOM 347 CG GLU A 22 34.593 10.230 5.601 1.00 0.00 C ATOM 348 CD GLU A 22 34.127 11.523 6.275 1.00 0.00 C ATOM 349 OE1 GLU A 22 34.450 12.583 5.764 1.00 0.00 O ATOM 350 OE2 GLU A 22 33.458 11.430 7.291 1.00 0.00 O ATOM 0 H GLU A 22 33.493 8.740 2.267 1.00 0.00 H new ATOM 0 HA GLU A 22 35.919 10.201 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 22 34.065 11.260 3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 22 33.198 9.756 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.160 9.368 6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.676 10.137 5.682 1.00 0.00 H new ATOM 357 N TRP A 23 35.097 7.776 4.854 1.00 0.00 N ATOM 358 CA TRP A 23 35.590 6.780 5.805 1.00 0.00 C ATOM 359 C TRP A 23 36.363 5.710 5.060 1.00 0.00 C ATOM 360 O TRP A 23 37.525 5.480 5.330 1.00 0.00 O ATOM 361 CB TRP A 23 34.367 6.236 6.576 1.00 0.00 C ATOM 362 CG TRP A 23 33.898 4.884 6.112 1.00 0.00 C ATOM 363 CD1 TRP A 23 32.641 4.596 5.726 1.00 0.00 C ATOM 364 CD2 TRP A 23 34.631 3.642 6.035 1.00 0.00 C ATOM 365 NE1 TRP A 23 32.555 3.245 5.430 1.00 0.00 N ATOM 366 CE2 TRP A 23 33.768 2.614 5.608 1.00 0.00 C ATOM 367 CE3 TRP A 23 35.948 3.335 6.294 1.00 0.00 C ATOM 368 CZ2 TRP A 23 34.221 1.301 5.456 1.00 0.00 C ATOM 369 CZ3 TRP A 23 36.428 2.024 6.143 1.00 0.00 C ATOM 370 CH2 TRP A 23 35.559 1.003 5.729 1.00 0.00 C ATOM 0 H TRP A 23 34.081 7.860 4.818 1.00 0.00 H new ATOM 0 HA TRP A 23 36.286 7.204 6.528 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.616 6.178 7.636 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.546 6.946 6.480 1.00 0.00 H new ATOM 0 HD1 TRP A 23 31.829 5.305 5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 23 31.703 2.777 5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.622 4.114 6.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 33.544 0.525 5.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 37.465 1.802 6.345 1.00 0.00 H new ATOM 0 HH2 TRP A 23 35.922 -0.008 5.622 1.00 0.00 H new ATOM 381 N LEU A 24 35.732 5.048 4.143 1.00 0.00 N ATOM 382 CA LEU A 24 36.409 3.971 3.377 1.00 0.00 C ATOM 383 C LEU A 24 37.883 4.320 3.153 1.00 0.00 C ATOM 384 O LEU A 24 38.765 3.532 3.428 1.00 0.00 O ATOM 385 CB LEU A 24 35.717 3.825 2.028 1.00 0.00 C ATOM 386 CG LEU A 24 35.204 2.394 1.838 1.00 0.00 C ATOM 387 CD1 LEU A 24 36.243 1.391 2.338 1.00 0.00 C ATOM 388 CD2 LEU A 24 33.909 2.221 2.630 1.00 0.00 C ATOM 0 H LEU A 24 34.758 5.208 3.885 1.00 0.00 H new ATOM 0 HA LEU A 24 36.352 3.038 3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.886 4.527 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 24 36.412 4.077 1.227 1.00 0.00 H new ATOM 0 HG LEU A 24 35.021 2.214 0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 24 35.867 0.377 2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.169 1.516 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.435 1.563 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.536 1.205 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.102 2.405 3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 24 33.164 2.930 2.268 1.00 0.00 H new ATOM 400 N ARG A 25 38.158 5.498 2.663 1.00 0.00 N ATOM 401 CA ARG A 25 39.575 5.892 2.435 1.00 0.00 C ATOM 402 C ARG A 25 40.380 5.612 3.704 1.00 0.00 C ATOM 403 O ARG A 25 41.329 4.853 3.696 1.00 0.00 O ATOM 404 CB ARG A 25 39.644 7.384 2.104 1.00 0.00 C ATOM 405 CG ARG A 25 41.103 7.797 1.905 1.00 0.00 C ATOM 406 CD ARG A 25 41.294 9.238 2.379 1.00 0.00 C ATOM 407 NE ARG A 25 41.678 10.094 1.222 1.00 0.00 N ATOM 408 CZ ARG A 25 42.901 10.537 1.115 1.00 0.00 C ATOM 409 NH1 ARG A 25 43.382 11.350 2.015 1.00 0.00 N ATOM 410 NH2 ARG A 25 43.644 10.166 0.108 1.00 0.00 N ATOM 0 H ARG A 25 37.464 6.202 2.412 1.00 0.00 H new ATOM 0 HA ARG A 25 39.987 5.320 1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 25 39.070 7.594 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.197 7.967 2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.760 7.129 2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.377 7.709 0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 25 40.374 9.609 2.830 1.00 0.00 H new ATOM 0 HD3 ARG A 25 42.065 9.280 3.148 1.00 0.00 H new ATOM 0 HE ARG A 25 40.985 10.334 0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 25 42.802 11.640 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 25 44.338 11.696 1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 43.269 9.530 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 25 44.600 10.512 0.025 1.00 0.00 H new ATOM 424 N LYS A 26 39.999 6.211 4.799 1.00 0.00 N ATOM 425 CA LYS A 26 40.729 5.973 6.074 1.00 0.00 C ATOM 426 C LYS A 26 40.314 4.610 6.634 1.00 0.00 C ATOM 427 O LYS A 26 39.732 3.802 5.938 1.00 0.00 O ATOM 428 CB LYS A 26 40.374 7.077 7.075 1.00 0.00 C ATOM 429 CG LYS A 26 41.276 8.290 6.836 1.00 0.00 C ATOM 430 CD LYS A 26 40.577 9.270 5.892 1.00 0.00 C ATOM 431 CE LYS A 26 40.908 10.704 6.308 1.00 0.00 C ATOM 432 NZ LYS A 26 39.733 11.582 6.043 1.00 0.00 N ATOM 0 H LYS A 26 39.212 6.856 4.865 1.00 0.00 H new ATOM 0 HA LYS A 26 41.805 5.984 5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.327 7.361 6.964 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.499 6.712 8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.502 8.780 7.783 1.00 0.00 H new ATOM 0 HG3 LYS A 26 42.226 7.971 6.407 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.899 9.095 4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.499 9.112 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.168 10.736 7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.776 11.063 5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.958 12.557 6.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.505 11.559 5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 38.916 11.243 6.589 1.00 0.00 H new