USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.06 F(o=-2.2,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.236 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.499 USER MOD Single : A 46 ASN : amide:sc= -2.81! X(o=-2.8!,f=-2.9) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.193 -1.945 -2.268 1.00 0.00 N ATOM 195 CA ARG A 12 0.036 -2.674 -1.987 1.00 0.00 C ATOM 196 C ARG A 12 0.861 -1.941 -0.965 1.00 0.00 C ATOM 197 O ARG A 12 1.562 -2.536 -0.148 1.00 0.00 O ATOM 198 CB ARG A 12 0.855 -2.924 -3.277 1.00 0.00 C ATOM 199 CG ARG A 12 2.371 -2.865 -3.111 1.00 0.00 C ATOM 200 CD ARG A 12 2.920 -3.947 -2.196 1.00 0.00 C ATOM 201 NE ARG A 12 4.206 -3.580 -1.580 1.00 0.00 N ATOM 202 CZ ARG A 12 5.241 -2.982 -2.206 1.00 0.00 C ATOM 203 NH1 ARG A 12 5.199 -2.672 -3.493 1.00 0.00 N ATOM 204 NH2 ARG A 12 6.336 -2.684 -1.522 1.00 0.00 N ATOM 0 HA ARG A 12 -0.239 -3.647 -1.579 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.588 -3.904 -3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.559 -2.187 -4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.840 -2.955 -4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.648 -1.888 -2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.193 -4.155 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.046 -4.868 -2.766 1.00 0.00 H new ATOM 0 HE ARG A 12 4.325 -3.797 -0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.366 -2.885 -4.042 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.999 -2.220 -3.935 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.393 -2.907 -0.528 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.122 -2.232 -1.989 1.00 0.00 H new ATOM 218 N ILE A 13 0.776 -0.650 -1.056 1.00 0.00 N ATOM 219 CA ILE A 13 1.521 0.250 -0.190 1.00 0.00 C ATOM 220 C ILE A 13 0.903 1.649 -0.170 1.00 0.00 C ATOM 221 O ILE A 13 0.384 2.122 -1.180 1.00 0.00 O ATOM 222 CB ILE A 13 2.961 0.404 -0.713 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.672 -0.938 -0.874 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.775 1.344 0.162 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.122 -1.589 0.405 1.00 0.00 C ATOM 0 H ILE A 13 0.185 -0.173 -1.737 1.00 0.00 H new ATOM 0 HA ILE A 13 1.500 -0.180 0.811 1.00 0.00 H new ATOM 0 HB ILE A 13 2.880 0.846 -1.706 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.003 -1.624 -1.395 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.543 -0.794 -1.514 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.786 1.429 -0.237 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.306 2.328 0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.818 0.950 1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.614 -2.535 0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.821 -0.931 0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.258 -1.774 1.043 1.00 0.00 H new ATOM 237 N VAL A 14 1.016 2.329 0.966 1.00 0.00 N ATOM 238 CA VAL A 14 0.525 3.702 1.082 1.00 0.00 C ATOM 239 C VAL A 14 1.700 4.659 1.301 1.00 0.00 C ATOM 240 O VAL A 14 1.572 5.863 1.086 1.00 0.00 O ATOM 241 CB VAL A 14 -0.507 3.882 2.221 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.104 3.081 3.429 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.666 5.347 2.607 1.00 0.00 C ATOM 0 H VAL A 14 1.440 1.957 1.816 1.00 0.00 H new ATOM 0 HA VAL A 14 0.015 3.933 0.147 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.466 3.520 1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.841 3.220 4.220 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.050 2.025 3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.872 3.417 3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.398 5.434 3.409 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.292 5.740 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.006 5.916 1.742 1.00 0.00 H new ATOM 253 N ASP A 15 2.854 4.115 1.700 1.00 0.00 N ATOM 254 CA ASP A 15 4.045 4.936 1.917 1.00 0.00 C ATOM 255 C ASP A 15 5.281 4.058 1.983 1.00 0.00 C ATOM 256 O ASP A 15 5.176 2.836 2.009 1.00 0.00 O ATOM 257 CB ASP A 15 3.922 5.761 3.199 1.00 0.00 C ATOM 258 CG ASP A 15 4.454 7.172 3.038 1.00 0.00 C ATOM 259 OD1 ASP A 15 3.720 8.027 2.500 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.608 7.420 3.447 1.00 0.00 O ATOM 0 H ASP A 15 2.987 3.119 1.877 1.00 0.00 H new ATOM 0 HA ASP A 15 4.137 5.624 1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.875 5.804 3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.465 5.261 4.002 1.00 0.00 H new ATOM 265 N GLU A 16 6.455 4.665 1.955 1.00 0.00 N ATOM 266 CA GLU A 16 7.682 3.885 1.973 1.00 0.00 C ATOM 267 C GLU A 16 8.848 4.665 2.581 1.00 0.00 C ATOM 268 O GLU A 16 8.952 5.882 2.427 1.00 0.00 O ATOM 269 CB GLU A 16 8.023 3.412 0.554 1.00 0.00 C ATOM 270 CG GLU A 16 7.315 4.199 -0.535 1.00 0.00 C ATOM 271 CD GLU A 16 7.543 5.694 -0.418 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.716 6.120 -0.448 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.546 6.436 -0.295 1.00 0.00 O ATOM 0 H GLU A 16 6.585 5.676 1.920 1.00 0.00 H new ATOM 0 HA GLU A 16 7.516 3.015 2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.100 3.488 0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.761 2.358 0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.664 3.857 -1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.245 3.994 -0.489 1.00 0.00 H new ATOM 280 N LYS A 17 9.730 3.929 3.248 1.00 0.00 N ATOM 281 CA LYS A 17 10.916 4.492 3.876 1.00 0.00 C ATOM 282 C LYS A 17 12.171 3.841 3.316 1.00 0.00 C ATOM 283 O LYS A 17 12.328 2.609 3.368 1.00 0.00 O ATOM 284 CB LYS A 17 10.894 4.296 5.387 1.00 0.00 C ATOM 285 CG LYS A 17 10.577 5.558 6.170 1.00 0.00 C ATOM 286 CD LYS A 17 9.382 5.368 7.080 1.00 0.00 C ATOM 287 CE LYS A 17 9.595 4.221 8.051 1.00 0.00 C ATOM 288 NZ LYS A 17 10.318 4.660 9.276 1.00 0.00 N ATOM 0 H LYS A 17 9.640 2.920 3.368 1.00 0.00 H new ATOM 0 HA LYS A 17 10.921 5.560 3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.155 3.533 5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.864 3.916 5.708 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.445 5.845 6.764 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.380 6.376 5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.198 6.287 7.637 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.493 5.176 6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.630 3.798 8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.160 3.429 7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.444 3.849 9.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.249 5.041 9.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.767 5.398 9.759 1.00 0.00 H new ATOM 302 N LEU A 18 13.051 4.685 2.803 1.00 0.00 N ATOM 303 CA LEU A 18 14.312 4.254 2.223 1.00 0.00 C ATOM 304 C LEU A 18 15.475 4.514 3.164 1.00 0.00 C ATOM 305 O LEU A 18 15.313 5.077 4.246 1.00 0.00 O ATOM 306 CB LEU A 18 14.574 4.947 0.884 1.00 0.00 C ATOM 307 CG LEU A 18 13.327 5.244 0.049 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.704 5.962 -1.240 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.572 3.955 -0.252 1.00 0.00 C ATOM 0 H LEU A 18 12.909 5.695 2.777 1.00 0.00 H new ATOM 0 HA LEU A 18 14.231 3.180 2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.096 5.885 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.246 4.322 0.295 1.00 0.00 H new ATOM 0 HG LEU A 18 12.673 5.900 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.804 6.165 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.201 6.902 -1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.378 5.334 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.687 4.182 -0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.219 3.276 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.269 3.484 0.683 1.00 0.00 H new ATOM 321 N ASP A 19 16.655 4.108 2.717 1.00 0.00 N ATOM 322 CA ASP A 19 17.881 4.304 3.475 1.00 0.00 C ATOM 323 C ASP A 19 18.874 5.105 2.638 1.00 0.00 C ATOM 324 O ASP A 19 18.619 5.387 1.469 1.00 0.00 O ATOM 325 CB ASP A 19 18.486 2.955 3.864 1.00 0.00 C ATOM 326 CG ASP A 19 18.531 1.980 2.705 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.079 2.347 1.644 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.018 0.852 2.857 1.00 0.00 O ATOM 0 H ASP A 19 16.789 3.636 1.823 1.00 0.00 H new ATOM 0 HA ASP A 19 17.653 4.855 4.387 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.496 3.110 4.243 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.904 2.521 4.677 1.00 0.00 H new ATOM 333 N ARG A 20 20.008 5.465 3.230 1.00 0.00 N ATOM 334 CA ARG A 20 21.031 6.232 2.514 1.00 0.00 C ATOM 335 C ARG A 20 21.534 5.492 1.269 1.00 0.00 C ATOM 336 O ARG A 20 22.336 6.027 0.502 1.00 0.00 O ATOM 337 CB ARG A 20 22.210 6.557 3.438 1.00 0.00 C ATOM 338 CG ARG A 20 22.610 5.415 4.360 1.00 0.00 C ATOM 339 CD ARG A 20 22.539 5.832 5.823 1.00 0.00 C ATOM 340 NE ARG A 20 23.009 4.778 6.719 1.00 0.00 N ATOM 341 CZ ARG A 20 22.216 4.061 7.514 1.00 0.00 C ATOM 342 NH1 ARG A 20 20.901 4.252 7.514 1.00 0.00 N ATOM 343 NH2 ARG A 20 22.740 3.138 8.309 1.00 0.00 N ATOM 0 H ARG A 20 20.245 5.242 4.197 1.00 0.00 H new ATOM 0 HA ARG A 20 20.564 7.161 2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 20 23.070 6.835 2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.954 7.426 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.953 4.562 4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.623 5.090 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.140 6.729 5.973 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.511 6.091 6.076 1.00 0.00 H new ATOM 0 HE ARG A 20 24.009 4.578 6.737 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.488 4.954 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 20 20.305 3.696 8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 20 23.747 2.979 8.311 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.136 2.587 8.919 1.00 0.00 H new ATOM 357 N ASN A 21 21.062 4.263 1.075 1.00 0.00 N ATOM 358 CA ASN A 21 21.449 3.453 -0.057 1.00 0.00 C ATOM 359 C ASN A 21 20.296 3.355 -1.054 1.00 0.00 C ATOM 360 O ASN A 21 20.284 2.487 -1.927 1.00 0.00 O ATOM 361 CB ASN A 21 21.835 2.060 0.429 1.00 0.00 C ATOM 362 CG ASN A 21 22.053 1.983 1.926 1.00 0.00 C ATOM 363 OD1 ASN A 21 21.280 1.134 2.589 1.00 0.00 O flip ATOM 364 ND2 ASN A 21 22.907 2.679 2.481 1.00 0.00 N flip ATOM 0 H ASN A 21 20.400 3.808 1.704 1.00 0.00 H new ATOM 0 HA ASN A 21 22.302 3.915 -0.555 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.053 1.355 0.147 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.746 1.745 -0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.480 3.319 1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 21 23.040 2.614 3.490 1.00 0.00 H new ATOM 371 N GLY A 22 19.328 4.259 -0.910 1.00 0.00 N ATOM 372 CA GLY A 22 18.173 4.273 -1.785 1.00 0.00 C ATOM 373 C GLY A 22 17.373 2.989 -1.696 1.00 0.00 C ATOM 374 O GLY A 22 16.446 2.762 -2.474 1.00 0.00 O ATOM 0 H GLY A 22 19.327 4.987 -0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.533 5.117 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.500 4.425 -2.814 1.00 0.00 H new ATOM 378 N ALA A 23 17.747 2.152 -0.741 1.00 0.00 N ATOM 379 CA ALA A 23 17.102 0.885 -0.516 1.00 0.00 C ATOM 380 C ALA A 23 15.882 1.076 0.359 1.00 0.00 C ATOM 381 O ALA A 23 15.836 1.983 1.186 1.00 0.00 O ATOM 382 CB ALA A 23 18.092 -0.070 0.126 1.00 0.00 C ATOM 0 H ALA A 23 18.516 2.343 -0.098 1.00 0.00 H new ATOM 0 HA ALA A 23 16.772 0.461 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.610 -1.032 0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.947 -0.207 -0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.431 0.342 1.076 1.00 0.00 H new ATOM 388 N VAL A 24 14.896 0.228 0.171 1.00 0.00 N ATOM 389 CA VAL A 24 13.667 0.316 0.937 1.00 0.00 C ATOM 390 C VAL A 24 13.775 -0.488 2.225 1.00 0.00 C ATOM 391 O VAL A 24 13.948 -1.707 2.194 1.00 0.00 O ATOM 392 CB VAL A 24 12.493 -0.181 0.084 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.176 -0.097 0.844 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.454 0.626 -1.209 1.00 0.00 C ATOM 0 H VAL A 24 14.919 -0.534 -0.507 1.00 0.00 H new ATOM 0 HA VAL A 24 13.493 1.357 1.208 1.00 0.00 H new ATOM 0 HB VAL A 24 12.638 -1.234 -0.156 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.366 -0.457 0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.234 -0.712 1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.984 0.938 1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.624 0.284 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.321 1.682 -0.975 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.390 0.490 -1.751 1.00 0.00 H new ATOM 404 N LYS A 25 13.691 0.204 3.356 1.00 0.00 N ATOM 405 CA LYS A 25 13.801 -0.448 4.652 1.00 0.00 C ATOM 406 C LYS A 25 12.449 -0.579 5.337 1.00 0.00 C ATOM 407 O LYS A 25 12.318 -1.332 6.304 1.00 0.00 O ATOM 408 CB LYS A 25 14.758 0.330 5.560 1.00 0.00 C ATOM 409 CG LYS A 25 16.189 0.383 5.049 1.00 0.00 C ATOM 410 CD LYS A 25 16.701 -0.998 4.663 1.00 0.00 C ATOM 411 CE LYS A 25 18.101 -1.242 5.202 1.00 0.00 C ATOM 412 NZ LYS A 25 18.095 -1.496 6.669 1.00 0.00 N ATOM 0 H LYS A 25 13.548 1.213 3.400 1.00 0.00 H new ATOM 0 HA LYS A 25 14.192 -1.450 4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.386 1.348 5.675 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.753 -0.125 6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.243 1.045 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.834 0.809 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.023 -1.760 5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.705 -1.096 3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.544 -2.095 4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.729 -0.378 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.068 -1.658 6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.695 -0.672 7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.517 -2.336 6.874 1.00 0.00 H new ATOM 426 N LEU A 26 11.436 0.126 4.838 1.00 0.00 N ATOM 427 CA LEU A 26 10.115 0.032 5.454 1.00 0.00 C ATOM 428 C LEU A 26 9.001 0.493 4.523 1.00 0.00 C ATOM 429 O LEU A 26 9.245 1.135 3.513 1.00 0.00 O ATOM 430 CB LEU A 26 10.082 0.870 6.735 1.00 0.00 C ATOM 431 CG LEU A 26 10.125 0.073 8.037 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.397 0.997 9.216 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.822 -0.684 8.244 1.00 0.00 C ATOM 0 H LEU A 26 11.499 0.750 4.034 1.00 0.00 H new ATOM 0 HA LEU A 26 9.941 -1.020 5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.927 1.558 6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.177 1.477 6.729 1.00 0.00 H new ATOM 0 HG LEU A 26 10.936 -0.652 7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.425 0.414 10.136 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.356 1.496 9.074 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.606 1.744 9.283 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.872 -1.246 9.177 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.994 0.023 8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.665 -1.373 7.414 1.00 0.00 H new ATOM 445 N TYR A 27 7.771 0.135 4.870 1.00 0.00 N ATOM 446 CA TYR A 27 6.597 0.495 4.079 1.00 0.00 C ATOM 447 C TYR A 27 5.401 0.771 4.980 1.00 0.00 C ATOM 448 O TYR A 27 5.286 0.217 6.068 1.00 0.00 O ATOM 449 CB TYR A 27 6.183 -0.639 3.133 1.00 0.00 C ATOM 450 CG TYR A 27 7.094 -0.874 1.960 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.189 0.048 0.930 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.826 -2.044 1.872 1.00 0.00 C ATOM 453 CE1 TYR A 27 7.997 -0.192 -0.166 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.636 -2.296 0.791 1.00 0.00 C ATOM 455 CZ TYR A 27 8.721 -1.370 -0.233 1.00 0.00 C ATOM 456 OH TYR A 27 9.529 -1.620 -1.320 1.00 0.00 O ATOM 0 H TYR A 27 7.558 -0.411 5.705 1.00 0.00 H new ATOM 0 HA TYR A 27 6.874 1.382 3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.117 -1.562 3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.183 -0.426 2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.624 0.967 0.984 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.760 -2.772 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.063 0.534 -0.963 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.204 -3.213 0.741 1.00 0.00 H new ATOM 0 HH TYR A 27 9.967 -2.490 -1.209 1.00 0.00 H new ATOM 466 N ARG A 28 4.496 1.589 4.474 1.00 0.00 N ATOM 467 CA ARG A 28 3.267 1.930 5.156 1.00 0.00 C ATOM 468 C ARG A 28 2.106 1.360 4.370 1.00 0.00 C ATOM 469 O ARG A 28 2.060 1.537 3.137 1.00 0.00 O ATOM 470 CB ARG A 28 3.111 3.447 5.257 1.00 0.00 C ATOM 471 CG ARG A 28 1.951 3.903 6.136 1.00 0.00 C ATOM 472 CD ARG A 28 2.101 5.367 6.514 1.00 0.00 C ATOM 473 NE ARG A 28 1.718 5.631 7.900 1.00 0.00 N ATOM 474 CZ ARG A 28 0.622 6.295 8.263 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.231 6.749 7.351 1.00 0.00 N ATOM 476 NH2 ARG A 28 0.377 6.505 9.550 1.00 0.00 N ATOM 0 H ARG A 28 4.598 2.040 3.565 1.00 0.00 H new ATOM 0 HA ARG A 28 3.288 1.516 6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.036 3.870 5.649 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.974 3.854 4.255 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.009 3.754 5.608 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.911 3.292 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.136 5.674 6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.487 5.975 5.849 1.00 0.00 H new ATOM 0 HE ARG A 28 2.331 5.284 8.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.050 6.590 6.360 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.067 7.256 7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.027 6.159 10.256 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.461 7.013 9.833 1.00 0.00 H new ATOM 490 N ILE A 29 1.172 0.705 5.087 1.00 0.00 N ATOM 491 CA ILE A 29 -0.019 0.110 4.461 1.00 0.00 C ATOM 492 C ILE A 29 -1.314 0.527 5.166 1.00 0.00 C ATOM 493 O ILE A 29 -1.589 0.101 6.287 1.00 0.00 O ATOM 494 CB ILE A 29 0.045 -1.429 4.429 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.430 -1.899 3.961 1.00 0.00 C ATOM 496 CG2 ILE A 29 -1.062 -1.982 3.531 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.597 -1.961 2.459 1.00 0.00 C ATOM 0 H ILE A 29 1.221 0.576 6.098 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.026 0.491 3.440 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.113 -1.812 5.437 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.185 -1.228 4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.624 -2.888 4.377 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.008 -3.071 3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.033 -1.672 3.918 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.935 -1.598 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.604 -2.302 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.869 -2.656 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.439 -0.970 2.034 1.00 0.00 H new ATOM 509 N ARG A 30 -2.125 1.329 4.475 1.00 0.00 N ATOM 510 CA ARG A 30 -3.401 1.794 5.013 1.00 0.00 C ATOM 511 C ARG A 30 -4.554 0.902 4.565 1.00 0.00 C ATOM 512 O ARG A 30 -4.653 0.540 3.394 1.00 0.00 O ATOM 513 CB ARG A 30 -3.666 3.240 4.572 1.00 0.00 C ATOM 514 CG ARG A 30 -4.099 4.163 5.702 1.00 0.00 C ATOM 515 CD ARG A 30 -3.824 5.621 5.372 1.00 0.00 C ATOM 516 NE ARG A 30 -4.664 6.100 4.277 1.00 0.00 N ATOM 517 CZ ARG A 30 -4.343 7.121 3.486 1.00 0.00 C ATOM 518 NH1 ARG A 30 -3.204 7.780 3.663 1.00 0.00 N ATOM 519 NH2 ARG A 30 -5.165 7.481 2.510 1.00 0.00 N ATOM 0 H ARG A 30 -1.918 1.671 3.537 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.338 1.749 6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.761 3.641 4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.438 3.238 3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.163 4.028 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.572 3.891 6.617 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.998 6.233 6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.774 5.741 5.103 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.550 5.623 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.566 7.505 4.410 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.967 8.561 3.052 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.040 6.976 2.368 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.923 8.263 1.902 1.00 0.00 H new ATOM 668 N ASP A 39 -3.310 2.334 10.321 1.00 0.00 N ATOM 669 CA ASP A 39 -2.404 1.595 9.449 1.00 0.00 C ATOM 670 C ASP A 39 -1.120 1.245 10.186 1.00 0.00 C ATOM 671 O ASP A 39 -0.808 1.841 11.217 1.00 0.00 O ATOM 672 CB ASP A 39 -2.074 2.425 8.206 1.00 0.00 C ATOM 673 CG ASP A 39 -1.292 3.680 8.537 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.911 4.656 9.012 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.063 3.684 8.323 1.00 0.00 O ATOM 0 HA ASP A 39 -2.898 0.672 9.145 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.499 1.816 7.509 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.000 2.700 7.701 1.00 0.00 H new ATOM 680 N THR A 40 -0.368 0.295 9.647 1.00 0.00 N ATOM 681 CA THR A 40 0.886 -0.110 10.258 1.00 0.00 C ATOM 682 C THR A 40 1.993 -0.206 9.217 1.00 0.00 C ATOM 683 O THR A 40 1.739 -0.186 8.002 1.00 0.00 O ATOM 684 CB THR A 40 0.736 -1.454 10.980 1.00 0.00 C ATOM 685 OG1 THR A 40 1.953 -2.186 10.947 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.350 -2.331 10.394 1.00 0.00 C ATOM 0 H THR A 40 -0.605 -0.207 8.791 1.00 0.00 H new ATOM 0 HA THR A 40 1.156 0.652 10.989 1.00 0.00 H new ATOM 0 HB THR A 40 0.460 -1.201 12.004 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.835 -3.039 11.415 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.403 -3.266 10.951 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.308 -1.816 10.458 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.122 -2.544 9.350 1.00 0.00 H new ATOM 694 N TRP A 41 3.226 -0.271 9.707 1.00 0.00 N ATOM 695 CA TRP A 41 4.394 -0.338 8.848 1.00 0.00 C ATOM 696 C TRP A 41 4.991 -1.744 8.819 1.00 0.00 C ATOM 697 O TRP A 41 5.278 -2.344 9.855 1.00 0.00 O ATOM 698 CB TRP A 41 5.447 0.673 9.314 1.00 0.00 C ATOM 699 CG TRP A 41 4.938 2.079 9.299 1.00 0.00 C ATOM 700 CD1 TRP A 41 4.026 2.630 10.152 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.293 3.108 8.369 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.787 3.939 9.804 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.557 4.257 8.716 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.161 3.173 7.278 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.662 5.452 8.008 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.263 4.357 6.575 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.518 5.484 6.943 1.00 0.00 C ATOM 0 H TRP A 41 3.439 -0.279 10.704 1.00 0.00 H new ATOM 0 HA TRP A 41 4.078 -0.090 7.835 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.769 0.418 10.323 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.324 0.601 8.671 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.560 2.114 10.979 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.142 4.570 10.279 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.744 2.311 6.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.088 6.322 8.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.929 4.415 5.727 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.622 6.396 6.374 1.00 0.00 H new ATOM 718 N GLU A 42 5.196 -2.234 7.610 1.00 0.00 N ATOM 719 CA GLU A 42 5.776 -3.540 7.368 1.00 0.00 C ATOM 720 C GLU A 42 6.934 -3.406 6.391 1.00 0.00 C ATOM 721 O GLU A 42 6.989 -2.451 5.636 1.00 0.00 O ATOM 722 CB GLU A 42 4.735 -4.507 6.802 1.00 0.00 C ATOM 723 CG GLU A 42 3.286 -4.050 6.938 1.00 0.00 C ATOM 724 CD GLU A 42 2.397 -5.113 7.551 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.376 -6.244 7.023 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.722 -4.813 8.559 1.00 0.00 O ATOM 0 H GLU A 42 4.960 -1.727 6.757 1.00 0.00 H new ATOM 0 HA GLU A 42 6.134 -3.940 8.316 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.950 -4.671 5.746 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.845 -5.469 7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.248 -3.151 7.553 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.900 -3.781 5.955 1.00 0.00 H new ATOM 733 N PRO A 43 7.882 -4.350 6.392 1.00 0.00 N ATOM 734 CA PRO A 43 9.025 -4.304 5.494 1.00 0.00 C ATOM 735 C PRO A 43 8.771 -4.981 4.149 1.00 0.00 C ATOM 736 O PRO A 43 7.804 -5.722 3.981 1.00 0.00 O ATOM 737 CB PRO A 43 10.107 -5.052 6.261 1.00 0.00 C ATOM 738 CG PRO A 43 9.395 -5.896 7.281 1.00 0.00 C ATOM 739 CD PRO A 43 7.930 -5.521 7.263 1.00 0.00 C ATOM 0 HA PRO A 43 9.282 -3.276 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.701 -5.672 5.590 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.793 -4.356 6.743 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.520 -6.955 7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.818 -5.732 8.272 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.314 -6.333 6.877 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.563 -5.291 8.263 1.00 0.00 H new ATOM 747 N PRO A 44 9.688 -4.765 3.186 1.00 0.00 N ATOM 748 CA PRO A 44 9.598 -5.363 1.847 1.00 0.00 C ATOM 749 C PRO A 44 9.780 -6.860 1.876 1.00 0.00 C ATOM 750 O PRO A 44 9.019 -7.618 1.279 1.00 0.00 O ATOM 751 CB PRO A 44 10.752 -4.746 1.074 1.00 0.00 C ATOM 752 CG PRO A 44 11.634 -4.096 2.065 1.00 0.00 C ATOM 753 CD PRO A 44 10.893 -3.954 3.364 1.00 0.00 C ATOM 0 HA PRO A 44 8.618 -5.176 1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.295 -5.509 0.516 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.386 -4.020 0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.537 -4.688 2.210 1.00 0.00 H new ATOM 0 HG3 PRO A 44 11.949 -3.117 1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.491 -4.309 4.203 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.645 -2.912 3.568 1.00 0.00 H new ATOM 761 N GLU A 45 10.829 -7.263 2.551 1.00 0.00 N ATOM 762 CA GLU A 45 11.166 -8.680 2.675 1.00 0.00 C ATOM 763 C GLU A 45 9.960 -9.481 3.178 1.00 0.00 C ATOM 764 O GLU A 45 9.857 -10.685 2.939 1.00 0.00 O ATOM 765 CB GLU A 45 12.360 -8.863 3.613 1.00 0.00 C ATOM 766 CG GLU A 45 13.673 -8.377 3.019 1.00 0.00 C ATOM 767 CD GLU A 45 14.858 -9.228 3.433 1.00 0.00 C ATOM 768 OE1 GLU A 45 15.060 -9.410 4.652 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.585 -9.709 2.538 1.00 0.00 O ATOM 0 H GLU A 45 11.474 -6.634 3.029 1.00 0.00 H new ATOM 0 HA GLU A 45 11.438 -9.056 1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.169 -8.326 4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.454 -9.918 3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.596 -8.375 1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.847 -7.346 3.328 1.00 0.00 H new ATOM 776 N ASN A 46 9.036 -8.793 3.848 1.00 0.00 N ATOM 777 CA ASN A 46 7.819 -9.414 4.359 1.00 0.00 C ATOM 778 C ASN A 46 6.827 -9.614 3.220 1.00 0.00 C ATOM 779 O ASN A 46 5.946 -10.472 3.281 1.00 0.00 O ATOM 780 CB ASN A 46 7.180 -8.517 5.423 1.00 0.00 C ATOM 781 CG ASN A 46 7.563 -8.888 6.841 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.467 -9.692 7.069 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.864 -8.293 7.804 1.00 0.00 N ATOM 0 H ASN A 46 9.111 -7.796 4.050 1.00 0.00 H new ATOM 0 HA ASN A 46 8.075 -10.377 4.800 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.470 -7.483 5.236 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.096 -8.566 5.324 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.068 -8.496 8.782 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.124 -7.633 7.564 1.00 0.00 H new ATOM 790 N LEU A 47 6.980 -8.791 2.189 1.00 0.00 N ATOM 791 CA LEU A 47 6.112 -8.833 1.025 1.00 0.00 C ATOM 792 C LEU A 47 6.689 -9.740 -0.055 1.00 0.00 C ATOM 793 O LEU A 47 6.439 -9.540 -1.245 1.00 0.00 O ATOM 794 CB LEU A 47 5.935 -7.440 0.435 1.00 0.00 C ATOM 795 CG LEU A 47 6.370 -6.266 1.316 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.442 -5.001 0.493 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.432 -6.069 2.489 1.00 0.00 C ATOM 0 H LEU A 47 7.708 -8.079 2.139 1.00 0.00 H new ATOM 0 HA LEU A 47 5.149 -9.223 1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.494 -7.391 -0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.883 -7.307 0.184 1.00 0.00 H new ATOM 0 HG LEU A 47 7.358 -6.497 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.752 -4.171 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.165 -5.132 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.461 -4.786 0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.774 -5.227 3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.426 -5.867 2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.420 -6.971 3.101 1.00 0.00 H new ATOM 809 N SER A 48 7.468 -10.724 0.360 1.00 0.00 N ATOM 810 CA SER A 48 8.093 -11.664 -0.576 1.00 0.00 C ATOM 811 C SER A 48 7.089 -12.699 -1.106 1.00 0.00 C ATOM 812 O SER A 48 7.458 -13.838 -1.395 1.00 0.00 O ATOM 813 CB SER A 48 9.262 -12.381 0.100 1.00 0.00 C ATOM 814 OG SER A 48 8.802 -13.313 1.064 1.00 0.00 O ATOM 0 H SER A 48 7.688 -10.899 1.340 1.00 0.00 H new ATOM 0 HA SER A 48 8.457 -11.085 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.860 -12.896 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.913 -11.650 0.579 1.00 0.00 H new ATOM 0 HG SER A 48 9.569 -13.759 1.480 1.00 0.00 H new ATOM 820 N GLY A 49 5.830 -12.290 -1.239 1.00 0.00 N ATOM 821 CA GLY A 49 4.791 -13.176 -1.750 1.00 0.00 C ATOM 822 C GLY A 49 3.612 -12.407 -2.333 1.00 0.00 C ATOM 823 O GLY A 49 2.611 -13.000 -2.739 1.00 0.00 O ATOM 0 H GLY A 49 5.506 -11.353 -1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.214 -13.824 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.439 -13.822 -0.946 1.00 0.00 H new ATOM 827 N CYS A 50 3.740 -11.084 -2.371 1.00 0.00 N ATOM 828 CA CYS A 50 2.709 -10.201 -2.893 1.00 0.00 C ATOM 829 C CYS A 50 3.131 -9.635 -4.244 1.00 0.00 C ATOM 830 O CYS A 50 2.618 -8.619 -4.704 1.00 0.00 O ATOM 831 CB CYS A 50 2.532 -9.077 -1.902 1.00 0.00 C ATOM 832 SG CYS A 50 1.408 -9.456 -0.535 1.00 0.00 S ATOM 0 H CYS A 50 4.570 -10.593 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 50 1.776 -10.748 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.507 -8.813 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.160 -8.199 -2.430 1.00 0.00 H new ATOM 0 HG CYS A 50 1.327 -8.429 0.258 1.00 0.00 H new ATOM 838 N SER A 51 4.085 -10.320 -4.851 1.00 0.00 N ATOM 839 CA SER A 51 4.655 -9.952 -6.157 1.00 0.00 C ATOM 840 C SER A 51 3.785 -8.956 -6.940 1.00 0.00 C ATOM 841 O SER A 51 4.235 -7.856 -7.251 1.00 0.00 O ATOM 842 CB SER A 51 4.885 -11.207 -7.002 1.00 0.00 C ATOM 843 OG SER A 51 6.178 -11.200 -7.584 1.00 0.00 O ATOM 0 H SER A 51 4.499 -11.163 -4.452 1.00 0.00 H new ATOM 0 HA SER A 51 5.603 -9.454 -5.951 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.767 -12.095 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.130 -11.265 -7.786 1.00 0.00 H new ATOM 0 HG SER A 51 6.301 -12.013 -8.117 1.00 0.00 H new ATOM 849 N ALA A 52 2.547 -9.341 -7.257 1.00 0.00 N ATOM 850 CA ALA A 52 1.639 -8.463 -8.006 1.00 0.00 C ATOM 851 C ALA A 52 1.309 -7.202 -7.210 1.00 0.00 C ATOM 852 O ALA A 52 1.426 -6.079 -7.707 1.00 0.00 O ATOM 853 CB ALA A 52 0.366 -9.211 -8.382 1.00 0.00 C ATOM 0 H ALA A 52 2.150 -10.248 -7.010 1.00 0.00 H new ATOM 0 HA ALA A 52 2.145 -8.156 -8.921 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.296 -8.546 -8.937 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.619 -10.071 -9.002 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.137 -9.552 -7.477 1.00 0.00 H new ATOM 859 N VAL A 53 0.942 -7.395 -5.953 1.00 0.00 N ATOM 860 CA VAL A 53 0.645 -6.279 -5.066 1.00 0.00 C ATOM 861 C VAL A 53 1.847 -5.319 -5.084 1.00 0.00 C ATOM 862 O VAL A 53 1.725 -4.106 -5.372 1.00 0.00 O ATOM 863 CB VAL A 53 0.362 -6.809 -3.633 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.150 -5.693 -2.629 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.842 -7.740 -3.642 1.00 0.00 C ATOM 0 H VAL A 53 0.842 -8.314 -5.523 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.244 -5.744 -5.400 1.00 0.00 H new ATOM 0 HB VAL A 53 1.248 -7.360 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.044 -6.121 -1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.043 -5.069 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.702 -5.086 -2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.028 -8.104 -2.631 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.718 -7.199 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.643 -8.585 -4.301 1.00 0.00 H new ATOM 875 N LEU A 54 3.024 -5.891 -4.834 1.00 0.00 N ATOM 876 CA LEU A 54 4.269 -5.136 -4.863 1.00 0.00 C ATOM 877 C LEU A 54 4.341 -4.307 -6.133 1.00 0.00 C ATOM 878 O LEU A 54 4.630 -3.104 -6.109 1.00 0.00 O ATOM 879 CB LEU A 54 5.470 -6.087 -4.816 1.00 0.00 C ATOM 880 CG LEU A 54 5.738 -6.750 -3.465 1.00 0.00 C ATOM 881 CD1 LEU A 54 6.697 -7.921 -3.628 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.290 -5.733 -2.477 1.00 0.00 C ATOM 0 H LEU A 54 3.138 -6.879 -4.609 1.00 0.00 H new ATOM 0 HA LEU A 54 4.295 -4.480 -3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.320 -6.869 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.361 -5.533 -5.111 1.00 0.00 H new ATOM 0 HG LEU A 54 4.797 -7.133 -3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.877 -8.382 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.261 -8.657 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.641 -7.564 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.476 -6.220 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.223 -5.321 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.567 -4.929 -2.341 1.00 0.00 H new ATOM 894 N ALA A 55 4.061 -4.979 -7.239 1.00 0.00 N ATOM 895 CA ALA A 55 4.075 -4.355 -8.546 1.00 0.00 C ATOM 896 C ALA A 55 3.075 -3.217 -8.624 1.00 0.00 C ATOM 897 O ALA A 55 3.273 -2.284 -9.396 1.00 0.00 O ATOM 898 CB ALA A 55 3.791 -5.383 -9.634 1.00 0.00 C ATOM 0 H ALA A 55 3.819 -5.970 -7.252 1.00 0.00 H new ATOM 0 HA ALA A 55 5.071 -3.941 -8.705 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.806 -4.895 -10.609 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.553 -6.162 -9.607 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.811 -5.829 -9.466 1.00 0.00 H new ATOM 904 N GLU A 56 1.998 -3.269 -7.832 1.00 0.00 N ATOM 905 CA GLU A 56 1.030 -2.197 -7.886 1.00 0.00 C ATOM 906 C GLU A 56 1.610 -0.953 -7.225 1.00 0.00 C ATOM 907 O GLU A 56 1.532 0.136 -7.796 1.00 0.00 O ATOM 908 CB GLU A 56 -0.328 -2.636 -7.313 1.00 0.00 C ATOM 909 CG GLU A 56 -0.662 -2.095 -5.945 1.00 0.00 C ATOM 910 CD GLU A 56 -2.138 -1.784 -5.784 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.967 -2.511 -6.374 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.466 -0.816 -5.066 1.00 0.00 O ATOM 0 H GLU A 56 1.789 -4.018 -7.172 1.00 0.00 H new ATOM 0 HA GLU A 56 0.824 -1.938 -8.925 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.111 -2.330 -8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.349 -3.725 -7.269 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.363 -2.821 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.082 -1.190 -5.765 1.00 0.00 H new ATOM 919 N TRP A 57 2.235 -1.094 -6.045 1.00 0.00 N ATOM 920 CA TRP A 57 2.829 0.096 -5.412 1.00 0.00 C ATOM 921 C TRP A 57 3.885 0.717 -6.306 1.00 0.00 C ATOM 922 O TRP A 57 3.790 1.888 -6.669 1.00 0.00 O ATOM 923 CB TRP A 57 3.480 -0.199 -4.062 1.00 0.00 C ATOM 924 CG TRP A 57 4.206 0.998 -3.489 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.554 1.141 -3.326 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.617 2.225 -3.030 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.836 2.382 -2.817 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.663 3.063 -2.623 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.302 2.695 -2.933 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.439 4.344 -2.125 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.082 3.964 -2.441 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.145 4.776 -2.043 1.00 0.00 C ATOM 0 H TRP A 57 2.340 -1.969 -5.532 1.00 0.00 H new ATOM 0 HA TRP A 57 1.996 0.781 -5.255 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.715 -0.526 -3.358 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.182 -1.025 -4.175 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.290 0.387 -3.563 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.769 2.741 -2.615 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.473 2.074 -3.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.259 4.974 -1.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.071 4.336 -2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.941 5.766 -1.662 1.00 0.00 H new ATOM 943 N LYS A 58 4.910 -0.062 -6.641 1.00 0.00 N ATOM 944 CA LYS A 58 6.005 0.452 -7.473 1.00 0.00 C ATOM 945 C LYS A 58 5.501 1.025 -8.794 1.00 0.00 C ATOM 946 O LYS A 58 5.817 2.162 -9.144 1.00 0.00 O ATOM 947 CB LYS A 58 7.070 -0.611 -7.749 1.00 0.00 C ATOM 948 CG LYS A 58 6.574 -2.017 -7.588 1.00 0.00 C ATOM 949 CD LYS A 58 7.319 -2.985 -8.497 1.00 0.00 C ATOM 950 CE LYS A 58 6.995 -2.739 -9.962 1.00 0.00 C ATOM 951 NZ LYS A 58 7.716 -3.685 -10.858 1.00 0.00 N ATOM 0 H LYS A 58 5.010 -1.037 -6.357 1.00 0.00 H new ATOM 0 HA LYS A 58 6.462 1.256 -6.897 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.445 -0.482 -8.764 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.912 -0.453 -7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.693 -2.328 -6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.508 -2.055 -7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.392 -2.881 -8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.056 -4.009 -8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.921 -2.839 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.261 -1.715 -10.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.468 -3.484 -11.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.742 -3.572 -10.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.443 -4.661 -10.624 1.00 0.00 H new ATOM 965 N ARG A 59 4.709 0.243 -9.519 1.00 0.00 N ATOM 966 CA ARG A 59 4.163 0.698 -10.792 1.00 0.00 C ATOM 967 C ARG A 59 3.455 2.031 -10.604 1.00 0.00 C ATOM 968 O ARG A 59 3.480 2.896 -11.478 1.00 0.00 O ATOM 969 CB ARG A 59 3.197 -0.339 -11.361 1.00 0.00 C ATOM 970 CG ARG A 59 3.901 -1.535 -11.983 1.00 0.00 C ATOM 971 CD ARG A 59 2.939 -2.419 -12.760 1.00 0.00 C ATOM 972 NE ARG A 59 2.204 -1.672 -13.778 1.00 0.00 N ATOM 973 CZ ARG A 59 0.974 -1.191 -13.612 1.00 0.00 C ATOM 974 NH1 ARG A 59 0.324 -1.374 -12.467 1.00 0.00 N ATOM 975 NH2 ARG A 59 0.389 -0.523 -14.596 1.00 0.00 N ATOM 0 H ARG A 59 4.432 -0.701 -9.250 1.00 0.00 H new ATOM 0 HA ARG A 59 4.982 0.828 -11.499 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.538 -0.687 -10.566 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.567 0.135 -12.113 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.691 -1.186 -12.648 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.381 -2.122 -11.199 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.494 -3.228 -13.235 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.233 -2.880 -12.069 1.00 0.00 H new ATOM 0 HE ARG A 59 2.663 -1.508 -14.674 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.767 -1.887 -11.705 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.618 -1.001 -12.350 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.881 -0.379 -15.478 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.553 -0.153 -14.472 1.00 0.00 H new ATOM 989 N ARG A 60 2.838 2.185 -9.440 1.00 0.00 N ATOM 990 CA ARG A 60 2.127 3.407 -9.106 1.00 0.00 C ATOM 991 C ARG A 60 3.110 4.523 -8.768 1.00 0.00 C ATOM 992 O ARG A 60 2.930 5.676 -9.163 1.00 0.00 O ATOM 993 CB ARG A 60 1.190 3.145 -7.922 1.00 0.00 C ATOM 994 CG ARG A 60 -0.227 2.785 -8.338 1.00 0.00 C ATOM 995 CD ARG A 60 -1.052 4.024 -8.646 1.00 0.00 C ATOM 996 NE ARG A 60 -1.665 4.579 -7.439 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.132 5.561 -6.712 1.00 0.00 C ATOM 998 NH1 ARG A 60 0.001 6.143 -7.089 1.00 0.00 N ATOM 999 NH2 ARG A 60 -1.737 5.966 -5.605 1.00 0.00 N ATOM 0 H ARG A 60 2.817 1.474 -8.709 1.00 0.00 H new ATOM 0 HA ARG A 60 1.538 3.723 -9.967 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.599 2.336 -7.317 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.160 4.032 -7.289 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.196 2.140 -9.216 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.707 2.216 -7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.417 4.778 -9.111 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.830 3.773 -9.367 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.557 4.190 -7.134 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.471 5.839 -7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.401 6.894 -6.526 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.609 5.527 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.331 6.717 -5.047 1.00 0.00 H new