USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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= 0.202 K(o=0.2,f=-4.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0414) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -2.550 -5.224 -4.802 1.00 0.00 N ATOM 225 CA LEU A 15 -1.850 -4.857 -6.078 1.00 0.00 C ATOM 226 C LEU A 15 -1.682 -6.090 -6.991 1.00 0.00 C ATOM 227 O LEU A 15 -1.395 -7.184 -6.529 1.00 0.00 O ATOM 228 CB LEU A 15 -0.473 -4.273 -5.709 1.00 0.00 C ATOM 229 CG LEU A 15 -0.316 -2.860 -6.294 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.014 -1.859 -5.180 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.823 -2.869 -7.306 1.00 0.00 C ATOM 0 HA LEU A 15 -2.441 -4.124 -6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.364 -4.239 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.317 -4.921 -6.089 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.249 -2.565 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.123 -0.862 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.791 -1.853 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.946 -2.149 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.943 -1.871 -7.727 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.747 -3.168 -6.811 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.595 -3.575 -8.104 1.00 0.00 H new ATOM 243 N ASN A 16 -1.857 -5.900 -8.290 1.00 0.00 N ATOM 244 CA ASN A 16 -1.716 -7.028 -9.286 1.00 0.00 C ATOM 245 C ASN A 16 -0.224 -7.359 -9.527 1.00 0.00 C ATOM 246 O ASN A 16 0.655 -6.669 -9.040 1.00 0.00 O ATOM 247 CB ASN A 16 -2.354 -6.595 -10.621 1.00 0.00 C ATOM 248 CG ASN A 16 -3.162 -7.742 -11.233 1.00 0.00 C ATOM 249 OD1 ASN A 16 -2.627 -8.793 -11.526 1.00 0.00 O ATOM 250 ND2 ASN A 16 -4.437 -7.581 -11.453 1.00 0.00 N ATOM 0 H ASN A 16 -2.094 -4.999 -8.706 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.214 -7.914 -8.891 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.002 -5.734 -10.457 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.576 -6.281 -11.316 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.982 -8.336 -11.870 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.890 -6.700 -11.208 1.00 0.00 H new ATOM 257 N SER A 17 0.061 -8.402 -10.300 1.00 0.00 N ATOM 258 CA SER A 17 1.492 -8.777 -10.608 1.00 0.00 C ATOM 259 C SER A 17 2.108 -7.727 -11.541 1.00 0.00 C ATOM 260 O SER A 17 3.192 -7.222 -11.295 1.00 0.00 O ATOM 261 CB SER A 17 1.546 -10.163 -11.266 1.00 0.00 C ATOM 262 OG SER A 17 2.879 -10.656 -11.219 1.00 0.00 O ATOM 0 H SER A 17 -0.639 -9.007 -10.729 1.00 0.00 H new ATOM 0 HA SER A 17 2.061 -8.810 -9.679 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.874 -10.849 -10.750 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.206 -10.101 -12.300 1.00 0.00 H new ATOM 0 HG SER A 17 2.915 -11.542 -11.637 1.00 0.00 H new ATOM 268 N MET A 18 1.387 -7.377 -12.579 1.00 0.00 N ATOM 269 CA MET A 18 1.856 -6.318 -13.552 1.00 0.00 C ATOM 270 C MET A 18 1.771 -4.909 -12.920 1.00 0.00 C ATOM 271 O MET A 18 2.364 -3.968 -13.419 1.00 0.00 O ATOM 272 CB MET A 18 1.007 -6.367 -14.833 1.00 0.00 C ATOM 273 CG MET A 18 1.392 -7.595 -15.670 1.00 0.00 C ATOM 274 SD MET A 18 2.902 -7.243 -16.608 1.00 0.00 S ATOM 275 CE MET A 18 2.207 -7.452 -18.266 1.00 0.00 C ATOM 0 H MET A 18 0.478 -7.782 -12.803 1.00 0.00 H new ATOM 0 HA MET A 18 2.898 -6.521 -13.800 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.052 -6.409 -14.576 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.158 -5.458 -15.415 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.548 -8.456 -15.020 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.581 -7.852 -16.351 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.983 -7.277 -19.011 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.823 -8.466 -18.374 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.396 -6.739 -18.413 1.00 0.00 H new ATOM 285 N GLU A 19 1.074 -4.778 -11.812 1.00 0.00 N ATOM 286 CA GLU A 19 0.967 -3.470 -11.087 1.00 0.00 C ATOM 287 C GLU A 19 2.107 -3.395 -10.052 1.00 0.00 C ATOM 288 O GLU A 19 2.691 -2.342 -9.844 1.00 0.00 O ATOM 289 CB GLU A 19 -0.377 -3.387 -10.346 1.00 0.00 C ATOM 290 CG GLU A 19 -1.550 -3.363 -11.338 1.00 0.00 C ATOM 291 CD GLU A 19 -2.807 -2.826 -10.637 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.317 -3.507 -9.757 1.00 0.00 O ATOM 293 OE2 GLU A 19 -3.239 -1.743 -10.992 1.00 0.00 O ATOM 0 H GLU A 19 0.563 -5.543 -11.371 1.00 0.00 H new ATOM 0 HA GLU A 19 1.035 -2.649 -11.801 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.480 -4.240 -9.675 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.401 -2.490 -9.727 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.303 -2.735 -12.194 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.736 -4.366 -11.721 1.00 0.00 H new ATOM 300 N ARG A 20 2.413 -4.515 -9.390 1.00 0.00 N ATOM 301 CA ARG A 20 3.495 -4.542 -8.343 1.00 0.00 C ATOM 302 C ARG A 20 4.899 -4.395 -8.930 1.00 0.00 C ATOM 303 O ARG A 20 5.832 -4.148 -8.196 1.00 0.00 O ATOM 304 CB ARG A 20 3.402 -5.836 -7.515 1.00 0.00 C ATOM 305 CG ARG A 20 3.029 -5.521 -6.062 1.00 0.00 C ATOM 306 CD ARG A 20 4.301 -5.398 -5.207 1.00 0.00 C ATOM 307 NE ARG A 20 4.862 -6.757 -4.931 1.00 0.00 N ATOM 308 CZ ARG A 20 4.431 -7.457 -3.910 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.966 -7.281 -2.725 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.469 -8.332 -4.081 1.00 0.00 N ATOM 0 H ARG A 20 1.949 -5.411 -9.540 1.00 0.00 H new ATOM 0 HA ARG A 20 3.329 -3.678 -7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.657 -6.501 -7.952 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.356 -6.363 -7.545 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.460 -4.593 -6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.388 -6.308 -5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.041 -4.788 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.072 -4.892 -4.269 1.00 0.00 H new ATOM 0 HE ARG A 20 5.584 -7.141 -5.541 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.716 -6.601 -2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.632 -7.824 -1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.059 -8.466 -5.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.130 -8.879 -3.289 1.00 0.00 H new ATOM 324 N VAL A 21 5.050 -4.474 -10.225 1.00 0.00 N ATOM 325 CA VAL A 21 6.395 -4.248 -10.855 1.00 0.00 C ATOM 326 C VAL A 21 6.732 -2.748 -10.692 1.00 0.00 C ATOM 327 O VAL A 21 7.837 -2.386 -10.327 1.00 0.00 O ATOM 328 CB VAL A 21 6.355 -4.685 -12.338 1.00 0.00 C ATOM 329 CG1 VAL A 21 5.316 -3.863 -13.109 1.00 0.00 C ATOM 330 CG2 VAL A 21 7.731 -4.502 -12.984 1.00 0.00 C ATOM 0 H VAL A 21 4.299 -4.686 -10.882 1.00 0.00 H new ATOM 0 HA VAL A 21 7.173 -4.842 -10.375 1.00 0.00 H new ATOM 0 HB VAL A 21 6.078 -5.739 -12.376 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.300 -4.182 -14.151 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.331 -4.015 -12.667 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.577 -2.806 -13.057 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.687 -4.814 -14.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.021 -3.453 -12.930 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.465 -5.109 -12.454 1.00 0.00 H new ATOM 340 N GLU A 22 5.737 -1.903 -10.878 1.00 0.00 N ATOM 341 CA GLU A 22 5.887 -0.427 -10.662 1.00 0.00 C ATOM 342 C GLU A 22 5.878 -0.180 -9.141 1.00 0.00 C ATOM 343 O GLU A 22 6.625 0.646 -8.646 1.00 0.00 O ATOM 344 CB GLU A 22 4.729 0.327 -11.345 1.00 0.00 C ATOM 345 CG GLU A 22 4.942 1.856 -11.266 1.00 0.00 C ATOM 346 CD GLU A 22 6.341 2.246 -11.776 1.00 0.00 C ATOM 347 OE1 GLU A 22 6.575 2.132 -12.969 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.155 2.644 -10.960 1.00 0.00 O ATOM 0 H GLU A 22 4.804 -2.187 -11.178 1.00 0.00 H new ATOM 0 HA GLU A 22 6.818 -0.063 -11.096 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.655 0.020 -12.388 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.786 0.062 -10.867 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.181 2.364 -11.858 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.820 2.191 -10.236 1.00 0.00 H new ATOM 355 N TRP A 23 5.073 -0.950 -8.397 1.00 0.00 N ATOM 356 CA TRP A 23 5.047 -0.847 -6.898 1.00 0.00 C ATOM 357 C TRP A 23 6.488 -1.100 -6.411 1.00 0.00 C ATOM 358 O TRP A 23 7.058 -0.306 -5.723 1.00 0.00 O ATOM 359 CB TRP A 23 4.091 -1.945 -6.335 1.00 0.00 C ATOM 360 CG TRP A 23 3.709 -1.762 -4.876 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.893 -2.592 -4.180 1.00 0.00 C ATOM 362 CD2 TRP A 23 4.100 -0.734 -3.937 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.764 -2.119 -2.885 1.00 0.00 N ATOM 364 CE2 TRP A 23 3.484 -0.969 -2.694 1.00 0.00 C ATOM 365 CE3 TRP A 23 4.914 0.359 -4.065 1.00 0.00 C ATOM 366 CZ2 TRP A 23 3.683 -0.117 -1.610 1.00 0.00 C ATOM 367 CZ3 TRP A 23 5.137 1.227 -2.990 1.00 0.00 C ATOM 368 CH2 TRP A 23 4.516 0.992 -1.758 1.00 0.00 C ATOM 0 H TRP A 23 4.434 -1.646 -8.783 1.00 0.00 H new ATOM 0 HA TRP A 23 4.693 0.128 -6.564 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.182 -1.960 -6.936 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.567 -2.918 -6.453 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.420 -3.480 -4.573 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.203 -2.571 -2.163 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.393 0.555 -5.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.198 -0.313 -0.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.789 2.079 -3.111 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.680 1.664 -0.929 1.00 0.00 H new ATOM 379 N LEU A 24 7.078 -2.194 -6.811 1.00 0.00 N ATOM 380 CA LEU A 24 8.484 -2.525 -6.405 1.00 0.00 C ATOM 381 C LEU A 24 9.453 -1.329 -6.664 1.00 0.00 C ATOM 382 O LEU A 24 10.335 -1.080 -5.858 1.00 0.00 O ATOM 383 CB LEU A 24 8.917 -3.848 -7.123 1.00 0.00 C ATOM 384 CG LEU A 24 10.084 -3.658 -8.120 1.00 0.00 C ATOM 385 CD1 LEU A 24 11.423 -3.784 -7.385 1.00 0.00 C ATOM 386 CD2 LEU A 24 10.001 -4.739 -9.204 1.00 0.00 C ATOM 0 H LEU A 24 6.639 -2.889 -7.415 1.00 0.00 H new ATOM 0 HA LEU A 24 8.532 -2.696 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.208 -4.581 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.059 -4.260 -7.655 1.00 0.00 H new ATOM 0 HG LEU A 24 10.013 -2.669 -8.573 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.241 -3.649 -8.093 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.485 -3.021 -6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.497 -4.772 -6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.821 -4.610 -9.910 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.071 -5.724 -8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.051 -4.653 -9.732 1.00 0.00 H new ATOM 398 N ARG A 25 9.266 -0.577 -7.749 1.00 0.00 N ATOM 399 CA ARG A 25 10.144 0.624 -8.033 1.00 0.00 C ATOM 400 C ARG A 25 9.996 1.676 -6.900 1.00 0.00 C ATOM 401 O ARG A 25 10.948 2.353 -6.557 1.00 0.00 O ATOM 402 CB ARG A 25 9.741 1.259 -9.378 1.00 0.00 C ATOM 403 CG ARG A 25 10.611 0.693 -10.509 1.00 0.00 C ATOM 404 CD ARG A 25 9.854 0.778 -11.842 1.00 0.00 C ATOM 405 NE ARG A 25 9.031 -0.457 -12.028 1.00 0.00 N ATOM 406 CZ ARG A 25 8.755 -0.896 -13.229 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.622 -1.647 -13.862 1.00 0.00 N ATOM 408 NH2 ARG A 25 7.612 -0.589 -13.791 1.00 0.00 N ATOM 0 H ARG A 25 8.542 -0.748 -8.447 1.00 0.00 H new ATOM 0 HA ARG A 25 11.182 0.295 -8.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.689 1.059 -9.583 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.856 2.342 -9.327 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.545 1.251 -10.575 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.873 -0.343 -10.295 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.213 1.660 -11.853 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.559 0.886 -12.666 1.00 0.00 H new ATOM 0 HE ARG A 25 8.682 -0.961 -11.212 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.508 -1.887 -13.418 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.411 -1.991 -14.799 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.938 -0.008 -13.292 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.396 -0.931 -14.727 1.00 0.00 H new ATOM 422 N LYS A 26 8.812 1.796 -6.316 1.00 0.00 N ATOM 423 CA LYS A 26 8.572 2.770 -5.193 1.00 0.00 C ATOM 424 C LYS A 26 8.704 2.063 -3.817 1.00 0.00 C ATOM 425 O LYS A 26 9.132 2.669 -2.856 1.00 0.00 O ATOM 426 CB LYS A 26 7.149 3.338 -5.329 1.00 0.00 C ATOM 427 CG LYS A 26 7.008 4.597 -4.459 1.00 0.00 C ATOM 428 CD LYS A 26 5.560 5.112 -4.503 1.00 0.00 C ATOM 429 CE LYS A 26 4.829 4.760 -3.195 1.00 0.00 C ATOM 430 NZ LYS A 26 5.308 5.634 -2.079 1.00 0.00 N ATOM 0 H LYS A 26 7.992 1.249 -6.578 1.00 0.00 H new ATOM 0 HA LYS A 26 9.313 3.568 -5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.942 3.580 -6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.418 2.590 -5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.290 4.371 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.688 5.371 -4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.555 6.192 -4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.036 4.671 -5.351 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.754 4.884 -3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.001 3.713 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.655 5.557 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.259 5.332 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.343 6.622 -2.402 1.00 0.00 H new ATOM 444 N LYS A 27 8.305 0.797 -3.737 1.00 0.00 N ATOM 445 CA LYS A 27 8.333 -0.017 -2.461 1.00 0.00 C ATOM 446 C LYS A 27 9.677 0.047 -1.719 1.00 0.00 C ATOM 447 O LYS A 27 9.702 -0.039 -0.499 1.00 0.00 O ATOM 448 CB LYS A 27 7.976 -1.480 -2.806 1.00 0.00 C ATOM 449 CG LYS A 27 7.556 -2.272 -1.555 1.00 0.00 C ATOM 450 CD LYS A 27 6.275 -1.693 -0.955 1.00 0.00 C ATOM 451 CE LYS A 27 6.076 -2.226 0.466 1.00 0.00 C ATOM 452 NZ LYS A 27 6.815 -1.367 1.442 1.00 0.00 N ATOM 0 H LYS A 27 7.948 0.279 -4.539 1.00 0.00 H new ATOM 0 HA LYS A 27 7.601 0.414 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.166 -1.495 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.834 -1.964 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.401 -3.319 -1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.356 -2.244 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.330 -0.605 -0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.420 -1.960 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.014 -2.240 0.713 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.432 -3.254 0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.675 -1.735 2.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.829 -1.375 1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.455 -0.393 1.389 1.00 0.00 H new