USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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+ -130:sc= -0.0746 (180deg=-1.17) USER MOD Single : A 21 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ -137:sc= 0.0103 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.174 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.612 USER MOD Single : A 46 ASN : amide:sc= -3.4! C(o=-3.4!,f=-4.5!) USER MOD Single : A 48 SER OG : rot -90:sc= -0.0569 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.0226 USER MOD Single : A 51 SER OG : rot 180:sc= -0.756 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.443 -1.455 -2.098 1.00 0.00 N ATOM 195 CA ARG A 12 -1.102 -2.037 -2.190 1.00 0.00 C ATOM 196 C ARG A 12 -0.012 -0.976 -1.983 1.00 0.00 C ATOM 197 O ARG A 12 0.210 -0.113 -2.831 1.00 0.00 O ATOM 198 CB ARG A 12 -0.960 -2.762 -3.535 1.00 0.00 C ATOM 199 CG ARG A 12 -2.081 -3.768 -3.781 1.00 0.00 C ATOM 200 CD ARG A 12 -2.760 -3.541 -5.124 1.00 0.00 C ATOM 201 NE ARG A 12 -2.779 -4.754 -5.938 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.866 -5.493 -6.157 1.00 0.00 C ATOM 203 NH1 ARG A 12 -5.034 -5.158 -5.622 1.00 0.00 N ATOM 204 NH2 ARG A 12 -3.782 -6.577 -6.915 1.00 0.00 N ATOM 0 HA ARG A 12 -0.969 -2.764 -1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.953 -2.028 -4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.000 -3.278 -3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.676 -4.779 -3.745 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.819 -3.692 -2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.782 -3.198 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.240 -2.750 -5.664 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.904 -5.055 -6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.107 -4.327 -5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.859 -5.732 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.888 -6.843 -7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.611 -7.146 -7.085 1.00 0.00 H new ATOM 218 N ILE A 13 0.622 -1.038 -0.808 1.00 0.00 N ATOM 219 CA ILE A 13 1.653 -0.079 -0.406 1.00 0.00 C ATOM 220 C ILE A 13 1.094 1.344 -0.409 1.00 0.00 C ATOM 221 O ILE A 13 0.783 1.891 -1.466 1.00 0.00 O ATOM 222 CB ILE A 13 2.914 -0.085 -1.298 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.364 -1.485 -1.699 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.048 0.621 -0.565 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.776 -2.356 -0.535 1.00 0.00 C ATOM 0 H ILE A 13 0.434 -1.756 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 13 1.949 -0.397 0.593 1.00 0.00 H new ATOM 0 HB ILE A 13 2.656 0.438 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.553 -1.976 -2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.202 -1.402 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.941 0.620 -1.190 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.757 1.649 -0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.258 0.100 0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.082 -3.335 -0.904 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.609 -1.890 -0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.935 -2.473 0.148 1.00 0.00 H new ATOM 237 N VAL A 14 0.964 1.941 0.774 1.00 0.00 N ATOM 238 CA VAL A 14 0.441 3.306 0.882 1.00 0.00 C ATOM 239 C VAL A 14 1.569 4.324 1.049 1.00 0.00 C ATOM 240 O VAL A 14 1.406 5.496 0.709 1.00 0.00 O ATOM 241 CB VAL A 14 -0.578 3.456 2.043 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.194 2.585 3.209 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.702 4.897 2.510 1.00 0.00 C ATOM 0 H VAL A 14 1.210 1.508 1.664 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.082 3.507 -0.053 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.545 3.138 1.654 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.923 2.707 4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.174 1.542 2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.793 2.874 3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.426 4.955 3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.268 5.250 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.037 5.521 1.681 1.00 0.00 H new ATOM 253 N ASP A 15 2.714 3.880 1.562 1.00 0.00 N ATOM 254 CA ASP A 15 3.853 4.779 1.754 1.00 0.00 C ATOM 255 C ASP A 15 5.122 3.972 1.932 1.00 0.00 C ATOM 256 O ASP A 15 5.066 2.755 2.022 1.00 0.00 O ATOM 257 CB ASP A 15 3.643 5.691 2.960 1.00 0.00 C ATOM 258 CG ASP A 15 4.405 6.994 2.830 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.566 7.476 1.689 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.843 7.533 3.868 1.00 0.00 O ATOM 0 H ASP A 15 2.879 2.915 1.850 1.00 0.00 H new ATOM 0 HA ASP A 15 3.942 5.407 0.867 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.580 5.903 3.072 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.962 5.174 3.865 1.00 0.00 H new ATOM 265 N GLU A 16 6.273 4.627 1.910 1.00 0.00 N ATOM 266 CA GLU A 16 7.525 3.899 2.016 1.00 0.00 C ATOM 267 C GLU A 16 8.626 4.714 2.698 1.00 0.00 C ATOM 268 O GLU A 16 8.743 5.925 2.509 1.00 0.00 O ATOM 269 CB GLU A 16 7.967 3.452 0.617 1.00 0.00 C ATOM 270 CG GLU A 16 7.214 4.156 -0.500 1.00 0.00 C ATOM 271 CD GLU A 16 7.381 5.665 -0.464 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.529 6.131 -0.302 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.365 6.379 -0.600 1.00 0.00 O ATOM 0 H GLU A 16 6.365 5.639 1.822 1.00 0.00 H new ATOM 0 HA GLU A 16 7.354 3.028 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.034 3.640 0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.821 2.376 0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.564 3.779 -1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.154 3.911 -0.428 1.00 0.00 H new ATOM 280 N LYS A 17 9.453 4.003 3.458 1.00 0.00 N ATOM 281 CA LYS A 17 10.591 4.580 4.165 1.00 0.00 C ATOM 282 C LYS A 17 11.887 3.967 3.663 1.00 0.00 C ATOM 283 O LYS A 17 12.092 2.749 3.778 1.00 0.00 O ATOM 284 CB LYS A 17 10.525 4.305 5.659 1.00 0.00 C ATOM 285 CG LYS A 17 10.144 5.501 6.514 1.00 0.00 C ATOM 286 CD LYS A 17 8.936 5.214 7.383 1.00 0.00 C ATOM 287 CE LYS A 17 9.079 3.920 8.170 1.00 0.00 C ATOM 288 NZ LYS A 17 9.828 4.120 9.443 1.00 0.00 N ATOM 0 H LYS A 17 9.351 2.998 3.602 1.00 0.00 H new ATOM 0 HA LYS A 17 10.559 5.654 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.804 3.507 5.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.496 3.936 5.989 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.988 5.779 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.933 6.355 5.870 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.786 6.042 8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.046 5.158 6.756 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.090 3.519 8.391 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.594 3.179 7.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.583 3.409 9.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.247 5.072 9.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.177 4.019 10.248 1.00 0.00 H new ATOM 302 N LEU A 18 12.762 4.803 3.139 1.00 0.00 N ATOM 303 CA LEU A 18 14.051 4.352 2.640 1.00 0.00 C ATOM 304 C LEU A 18 15.175 4.916 3.496 1.00 0.00 C ATOM 305 O LEU A 18 14.965 5.828 4.295 1.00 0.00 O ATOM 306 CB LEU A 18 14.262 4.783 1.186 1.00 0.00 C ATOM 307 CG LEU A 18 13.000 4.839 0.322 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.357 5.196 -1.115 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.258 3.512 0.380 1.00 0.00 C ATOM 0 H LEU A 18 12.604 5.806 3.046 1.00 0.00 H new ATOM 0 HA LEU A 18 14.062 3.263 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.727 5.769 1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.969 4.095 0.721 1.00 0.00 H new ATOM 0 HG LEU A 18 12.343 5.615 0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.449 5.232 -1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.846 6.170 -1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.032 4.442 -1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.363 3.568 -0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.906 2.717 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.973 3.299 1.410 1.00 0.00 H new ATOM 321 N ASP A 19 16.367 4.366 3.321 1.00 0.00 N ATOM 322 CA ASP A 19 17.532 4.809 4.078 1.00 0.00 C ATOM 323 C ASP A 19 18.424 5.725 3.232 1.00 0.00 C ATOM 324 O ASP A 19 18.026 6.178 2.160 1.00 0.00 O ATOM 325 CB ASP A 19 18.315 3.586 4.573 1.00 0.00 C ATOM 326 CG ASP A 19 18.937 2.795 3.438 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.688 3.144 2.264 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.671 1.826 3.722 1.00 0.00 O ATOM 0 H ASP A 19 16.555 3.611 2.661 1.00 0.00 H new ATOM 0 HA ASP A 19 17.195 5.388 4.938 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.099 3.913 5.256 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.648 2.937 5.141 1.00 0.00 H new ATOM 333 N ARG A 20 19.635 5.986 3.723 1.00 0.00 N ATOM 334 CA ARG A 20 20.594 6.845 3.017 1.00 0.00 C ATOM 335 C ARG A 20 21.241 6.114 1.835 1.00 0.00 C ATOM 336 O ARG A 20 22.024 6.694 1.083 1.00 0.00 O ATOM 337 CB ARG A 20 21.681 7.341 3.979 1.00 0.00 C ATOM 338 CG ARG A 20 22.186 6.278 4.945 1.00 0.00 C ATOM 339 CD ARG A 20 21.701 6.540 6.363 1.00 0.00 C ATOM 340 NE ARG A 20 22.245 5.577 7.319 1.00 0.00 N ATOM 341 CZ ARG A 20 23.500 5.597 7.757 1.00 0.00 C ATOM 342 NH1 ARG A 20 24.349 6.519 7.318 1.00 0.00 N ATOM 343 NH2 ARG A 20 23.910 4.691 8.635 1.00 0.00 N ATOM 0 H ARG A 20 19.979 5.615 4.609 1.00 0.00 H new ATOM 0 HA ARG A 20 20.041 7.700 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.522 7.717 3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.289 8.181 4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.845 5.296 4.618 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.276 6.258 4.929 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.987 7.548 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.612 6.497 6.387 1.00 0.00 H new ATOM 0 HE ARG A 20 21.625 4.847 7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.039 7.217 6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 20 25.311 6.530 7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 20 23.262 3.979 8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 20 24.873 4.706 8.971 1.00 0.00 H new ATOM 357 N ASN A 21 20.910 4.837 1.692 1.00 0.00 N ATOM 358 CA ASN A 21 21.447 4.011 0.624 1.00 0.00 C ATOM 359 C ASN A 21 20.464 3.916 -0.534 1.00 0.00 C ATOM 360 O ASN A 21 20.803 3.433 -1.615 1.00 0.00 O ATOM 361 CB ASN A 21 21.740 2.610 1.156 1.00 0.00 C ATOM 362 CG ASN A 21 23.180 2.426 1.572 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.095 2.989 0.968 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.386 1.636 2.616 1.00 0.00 N ATOM 0 H ASN A 21 20.264 4.348 2.312 1.00 0.00 H new ATOM 0 HA ASN A 21 22.367 4.471 0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.092 2.409 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 21 21.493 1.877 0.388 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.335 1.472 2.952 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.596 1.192 3.083 1.00 0.00 H new ATOM 371 N GLY A 22 19.238 4.360 -0.293 1.00 0.00 N ATOM 372 CA GLY A 22 18.218 4.291 -1.308 1.00 0.00 C ATOM 373 C GLY A 22 17.523 2.945 -1.288 1.00 0.00 C ATOM 374 O GLY A 22 16.748 2.611 -2.186 1.00 0.00 O ATOM 0 H GLY A 22 18.936 4.767 0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.487 5.084 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.663 4.460 -2.288 1.00 0.00 H new ATOM 378 N ALA A 23 17.807 2.181 -0.237 1.00 0.00 N ATOM 379 CA ALA A 23 17.234 0.871 -0.040 1.00 0.00 C ATOM 380 C ALA A 23 15.986 0.991 0.811 1.00 0.00 C ATOM 381 O ALA A 23 15.900 1.854 1.683 1.00 0.00 O ATOM 382 CB ALA A 23 18.253 -0.045 0.618 1.00 0.00 C ATOM 0 H ALA A 23 18.448 2.465 0.504 1.00 0.00 H new ATOM 0 HA ALA A 23 16.960 0.440 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.814 -1.032 0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.132 -0.130 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.544 0.369 1.583 1.00 0.00 H new ATOM 388 N VAL A 24 15.016 0.145 0.544 1.00 0.00 N ATOM 389 CA VAL A 24 13.760 0.184 1.271 1.00 0.00 C ATOM 390 C VAL A 24 13.844 -0.567 2.594 1.00 0.00 C ATOM 391 O VAL A 24 14.017 -1.783 2.622 1.00 0.00 O ATOM 392 CB VAL A 24 12.634 -0.397 0.410 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.284 -0.114 1.044 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.720 0.177 -0.999 1.00 0.00 C ATOM 0 H VAL A 24 15.070 -0.580 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 24 13.545 1.228 1.497 1.00 0.00 H new ATOM 0 HB VAL A 24 12.746 -1.479 0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.494 -0.533 0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.244 -0.569 2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.143 0.963 1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.918 -0.237 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.621 1.262 -0.957 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.683 -0.082 -1.439 1.00 0.00 H new ATOM 404 N LYS A 25 13.745 0.176 3.694 1.00 0.00 N ATOM 405 CA LYS A 25 13.831 -0.414 5.023 1.00 0.00 C ATOM 406 C LYS A 25 12.451 -0.693 5.615 1.00 0.00 C ATOM 407 O LYS A 25 12.296 -1.603 6.431 1.00 0.00 O ATOM 408 CB LYS A 25 14.624 0.499 5.963 1.00 0.00 C ATOM 409 CG LYS A 25 16.099 0.614 5.602 1.00 0.00 C ATOM 410 CD LYS A 25 16.848 -0.680 5.885 1.00 0.00 C ATOM 411 CE LYS A 25 18.082 -0.818 5.005 1.00 0.00 C ATOM 412 NZ LYS A 25 19.336 -0.533 5.756 1.00 0.00 N ATOM 0 H LYS A 25 13.605 1.186 3.689 1.00 0.00 H new ATOM 0 HA LYS A 25 14.349 -1.367 4.919 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.177 1.493 5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.536 0.121 6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.197 0.868 4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.551 1.428 6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.144 -0.708 6.934 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.185 -1.529 5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.125 -1.828 4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.003 -0.135 4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.965 0.054 5.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.107 -0.026 6.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.813 -1.428 5.987 1.00 0.00 H new ATOM 426 N LEU A 26 11.446 0.087 5.221 1.00 0.00 N ATOM 427 CA LEU A 26 10.096 -0.105 5.757 1.00 0.00 C ATOM 428 C LEU A 26 9.025 0.378 4.793 1.00 0.00 C ATOM 429 O LEU A 26 9.292 1.198 3.929 1.00 0.00 O ATOM 430 CB LEU A 26 9.946 0.677 7.064 1.00 0.00 C ATOM 431 CG LEU A 26 9.943 -0.154 8.340 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.254 0.731 9.541 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.600 -0.846 8.519 1.00 0.00 C ATOM 0 H LEU A 26 11.535 0.845 4.545 1.00 0.00 H new ATOM 0 HA LEU A 26 9.964 -1.175 5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.758 1.401 7.127 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.016 1.244 7.021 1.00 0.00 H new ATOM 0 HG LEU A 26 10.715 -0.920 8.263 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.249 0.127 10.449 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.236 1.186 9.413 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.499 1.513 9.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.614 -1.436 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.810 -0.097 8.581 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.412 -1.501 7.668 1.00 0.00 H new ATOM 445 N TYR A 27 7.804 -0.131 4.946 1.00 0.00 N ATOM 446 CA TYR A 27 6.685 0.277 4.096 1.00 0.00 C ATOM 447 C TYR A 27 5.443 0.508 4.948 1.00 0.00 C ATOM 448 O TYR A 27 5.254 -0.139 5.977 1.00 0.00 O ATOM 449 CB TYR A 27 6.314 -0.794 3.061 1.00 0.00 C ATOM 450 CG TYR A 27 7.240 -0.919 1.881 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.306 0.059 0.905 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.016 -2.048 1.735 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.131 -0.088 -0.192 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.846 -2.211 0.653 1.00 0.00 C ATOM 455 CZ TYR A 27 8.902 -1.228 -0.315 1.00 0.00 C ATOM 456 OH TYR A 27 9.728 -1.383 -1.405 1.00 0.00 O ATOM 0 H TYR A 27 7.563 -0.828 5.651 1.00 0.00 H new ATOM 0 HA TYR A 27 7.006 1.184 3.584 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.269 -1.759 3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.311 -0.581 2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.704 0.950 1.003 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.971 -2.821 2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.173 0.682 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.450 -3.101 0.560 1.00 0.00 H new ATOM 0 HH TYR A 27 10.201 -2.239 -1.338 1.00 0.00 H new ATOM 466 N ARG A 28 4.587 1.399 4.484 1.00 0.00 N ATOM 467 CA ARG A 28 3.338 1.702 5.154 1.00 0.00 C ATOM 468 C ARG A 28 2.194 1.085 4.376 1.00 0.00 C ATOM 469 O ARG A 28 2.088 1.307 3.155 1.00 0.00 O ATOM 470 CB ARG A 28 3.127 3.209 5.246 1.00 0.00 C ATOM 471 CG ARG A 28 1.817 3.614 5.898 1.00 0.00 C ATOM 472 CD ARG A 28 1.757 5.118 6.085 1.00 0.00 C ATOM 473 NE ARG A 28 0.547 5.702 5.511 1.00 0.00 N ATOM 474 CZ ARG A 28 0.503 6.897 4.920 1.00 0.00 C ATOM 475 NH1 ARG A 28 1.595 7.648 4.829 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.640 7.346 4.421 1.00 0.00 N ATOM 0 H ARG A 28 4.740 1.934 3.629 1.00 0.00 H new ATOM 0 HA ARG A 28 3.373 1.292 6.163 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.951 3.646 5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.167 3.632 4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.981 3.285 5.281 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.716 3.118 6.863 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.801 5.351 7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.632 5.574 5.623 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.317 5.163 5.566 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.478 7.312 5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.550 8.560 4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.484 6.778 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.675 8.260 3.969 1.00 0.00 H new ATOM 490 N ILE A 29 1.361 0.308 5.086 1.00 0.00 N ATOM 491 CA ILE A 29 0.213 -0.375 4.486 1.00 0.00 C ATOM 492 C ILE A 29 -1.088 -0.021 5.209 1.00 0.00 C ATOM 493 O ILE A 29 -1.300 -0.412 6.357 1.00 0.00 O ATOM 494 CB ILE A 29 0.393 -1.907 4.530 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.721 -2.301 3.872 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.787 -2.611 3.864 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.667 -2.388 2.363 1.00 0.00 C ATOM 0 H ILE A 29 1.467 0.139 6.086 1.00 0.00 H new ATOM 0 HA ILE A 29 0.156 -0.040 3.450 1.00 0.00 H new ATOM 0 HB ILE A 29 0.420 -2.227 5.572 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.483 -1.575 4.155 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.037 -3.266 4.269 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.638 -3.690 3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.708 -2.351 4.386 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.858 -2.296 2.823 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.647 -2.672 1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.931 -3.136 2.068 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.384 -1.419 1.953 1.00 0.00 H new ATOM 509 N ARG A 30 -1.968 0.690 4.516 1.00 0.00 N ATOM 510 CA ARG A 30 -3.250 1.077 5.078 1.00 0.00 C ATOM 511 C ARG A 30 -4.308 0.036 4.741 1.00 0.00 C ATOM 512 O ARG A 30 -4.226 -0.617 3.707 1.00 0.00 O ATOM 513 CB ARG A 30 -3.671 2.450 4.546 1.00 0.00 C ATOM 514 CG ARG A 30 -3.868 3.490 5.635 1.00 0.00 C ATOM 515 CD ARG A 30 -4.396 4.796 5.069 1.00 0.00 C ATOM 516 NE ARG A 30 -5.733 4.646 4.502 1.00 0.00 N ATOM 517 CZ ARG A 30 -6.291 5.528 3.678 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.632 6.622 3.322 1.00 0.00 N ATOM 519 NH2 ARG A 30 -7.510 5.313 3.206 1.00 0.00 N ATOM 0 H ARG A 30 -1.814 1.010 3.560 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.151 1.138 6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.915 2.807 3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.599 2.344 3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.564 3.108 6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.921 3.669 6.144 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.419 5.549 5.856 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.715 5.159 4.300 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.271 3.816 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.692 6.791 3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.065 7.295 2.690 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.020 4.471 3.475 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.939 5.989 2.574 1.00 0.00 H new ATOM 668 N ASP A 39 -3.711 2.052 10.263 1.00 0.00 N ATOM 669 CA ASP A 39 -2.747 1.316 9.448 1.00 0.00 C ATOM 670 C ASP A 39 -1.501 0.978 10.252 1.00 0.00 C ATOM 671 O ASP A 39 -1.298 1.509 11.345 1.00 0.00 O ATOM 672 CB ASP A 39 -2.352 2.162 8.236 1.00 0.00 C ATOM 673 CG ASP A 39 -1.737 3.490 8.643 1.00 0.00 C ATOM 674 OD1 ASP A 39 -2.489 4.378 9.096 1.00 0.00 O ATOM 675 OD2 ASP A 39 -0.503 3.637 8.513 1.00 0.00 O ATOM 0 HA ASP A 39 -3.212 0.386 9.120 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.642 1.607 7.623 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.232 2.344 7.619 1.00 0.00 H new ATOM 680 N THR A 40 -0.642 0.126 9.698 1.00 0.00 N ATOM 681 CA THR A 40 0.599 -0.248 10.358 1.00 0.00 C ATOM 682 C THR A 40 1.714 -0.360 9.323 1.00 0.00 C ATOM 683 O THR A 40 1.463 -0.316 8.114 1.00 0.00 O ATOM 684 CB THR A 40 0.440 -1.576 11.109 1.00 0.00 C ATOM 685 OG1 THR A 40 1.653 -2.310 11.106 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.635 -2.470 10.532 1.00 0.00 C ATOM 0 H THR A 40 -0.786 -0.318 8.791 1.00 0.00 H new ATOM 0 HA THR A 40 0.854 0.523 11.085 1.00 0.00 H new ATOM 0 HB THR A 40 0.152 -1.294 12.122 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.527 -3.152 11.592 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.692 -3.391 11.112 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.595 -1.956 10.571 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.393 -2.708 9.496 1.00 0.00 H new ATOM 694 N TRP A 41 2.947 -0.498 9.797 1.00 0.00 N ATOM 695 CA TRP A 41 4.091 -0.604 8.911 1.00 0.00 C ATOM 696 C TRP A 41 4.701 -2.001 8.967 1.00 0.00 C ATOM 697 O TRP A 41 4.693 -2.669 10.001 1.00 0.00 O ATOM 698 CB TRP A 41 5.143 0.451 9.272 1.00 0.00 C ATOM 699 CG TRP A 41 4.577 1.836 9.351 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.626 2.278 10.222 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.910 2.953 8.519 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.344 3.601 9.985 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.122 4.042 8.945 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.797 3.138 7.455 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.199 5.297 8.343 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.870 4.381 6.857 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.077 5.448 7.302 1.00 0.00 C ATOM 0 H TRP A 41 3.176 -0.539 10.790 1.00 0.00 H new ATOM 0 HA TRP A 41 3.747 -0.426 7.892 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.595 0.193 10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.940 0.431 8.528 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.161 1.675 10.988 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.666 4.164 10.499 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.415 2.323 7.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.589 6.120 8.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.550 4.534 6.032 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.160 6.408 6.815 1.00 0.00 H new ATOM 718 N GLU A 42 5.249 -2.404 7.839 1.00 0.00 N ATOM 719 CA GLU A 42 5.894 -3.682 7.681 1.00 0.00 C ATOM 720 C GLU A 42 7.092 -3.527 6.759 1.00 0.00 C ATOM 721 O GLU A 42 7.036 -2.755 5.808 1.00 0.00 O ATOM 722 CB GLU A 42 4.925 -4.696 7.075 1.00 0.00 C ATOM 723 CG GLU A 42 3.463 -4.272 7.096 1.00 0.00 C ATOM 724 CD GLU A 42 2.517 -5.442 6.919 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.467 -6.002 5.804 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.820 -5.795 7.893 1.00 0.00 O ATOM 0 H GLU A 42 5.256 -1.837 6.991 1.00 0.00 H new ATOM 0 HA GLU A 42 6.216 -4.039 8.660 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.219 -4.887 6.043 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.023 -5.639 7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.246 -3.773 8.041 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.288 -3.544 6.304 1.00 0.00 H new ATOM 733 N PRO A 43 8.188 -4.255 6.998 1.00 0.00 N ATOM 734 CA PRO A 43 9.359 -4.167 6.132 1.00 0.00 C ATOM 735 C PRO A 43 8.999 -4.501 4.685 1.00 0.00 C ATOM 736 O PRO A 43 7.853 -4.831 4.386 1.00 0.00 O ATOM 737 CB PRO A 43 10.335 -5.197 6.702 1.00 0.00 C ATOM 738 CG PRO A 43 9.841 -5.509 8.079 1.00 0.00 C ATOM 739 CD PRO A 43 8.364 -5.220 8.093 1.00 0.00 C ATOM 0 HA PRO A 43 9.781 -3.162 6.112 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.362 -6.094 6.084 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.350 -4.800 6.731 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.032 -6.552 8.330 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.360 -4.902 8.821 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.777 -6.124 7.928 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.046 -4.803 9.049 1.00 0.00 H new ATOM 747 N PRO A 44 9.980 -4.470 3.771 1.00 0.00 N ATOM 748 CA PRO A 44 9.767 -4.784 2.357 1.00 0.00 C ATOM 749 C PRO A 44 9.919 -6.266 2.068 1.00 0.00 C ATOM 750 O PRO A 44 9.160 -6.857 1.301 1.00 0.00 O ATOM 751 CB PRO A 44 10.889 -3.995 1.715 1.00 0.00 C ATOM 752 CG PRO A 44 12.005 -4.141 2.644 1.00 0.00 C ATOM 753 CD PRO A 44 11.399 -4.169 4.035 1.00 0.00 C ATOM 0 HA PRO A 44 8.766 -4.539 2.001 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.138 -4.387 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.615 -2.948 1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.561 -5.057 2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.707 -3.313 2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.863 -4.930 4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.521 -3.215 4.548 1.00 0.00 H new ATOM 761 N GLU A 45 10.943 -6.840 2.659 1.00 0.00 N ATOM 762 CA GLU A 45 11.250 -8.257 2.476 1.00 0.00 C ATOM 763 C GLU A 45 10.013 -9.122 2.703 1.00 0.00 C ATOM 764 O GLU A 45 9.822 -10.134 2.031 1.00 0.00 O ATOM 765 CB GLU A 45 12.369 -8.682 3.426 1.00 0.00 C ATOM 766 CG GLU A 45 13.745 -8.203 2.992 1.00 0.00 C ATOM 767 CD GLU A 45 14.733 -9.340 2.821 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.366 -10.355 2.192 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.874 -9.214 3.314 1.00 0.00 O ATOM 0 H GLU A 45 11.588 -6.349 3.278 1.00 0.00 H new ATOM 0 HA GLU A 45 11.581 -8.400 1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.156 -8.295 4.423 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.378 -9.769 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.656 -7.660 2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.130 -7.500 3.731 1.00 0.00 H new ATOM 776 N ASN A 46 9.169 -8.713 3.648 1.00 0.00 N ATOM 777 CA ASN A 46 7.956 -9.439 3.947 1.00 0.00 C ATOM 778 C ASN A 46 7.003 -9.403 2.761 1.00 0.00 C ATOM 779 O ASN A 46 6.171 -10.294 2.594 1.00 0.00 O ATOM 780 CB ASN A 46 7.270 -8.825 5.157 1.00 0.00 C ATOM 781 CG ASN A 46 8.173 -8.694 6.360 1.00 0.00 C ATOM 782 OD1 ASN A 46 9.352 -9.047 6.315 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.611 -8.184 7.450 1.00 0.00 N ATOM 0 H ASN A 46 9.312 -7.878 4.217 1.00 0.00 H new ATOM 0 HA ASN A 46 8.221 -10.475 4.159 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.891 -7.839 4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.408 -9.436 5.425 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.161 -8.070 8.301 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.630 -7.907 7.436 1.00 0.00 H new ATOM 790 N LEU A 47 7.116 -8.355 1.952 1.00 0.00 N ATOM 791 CA LEU A 47 6.251 -8.201 0.797 1.00 0.00 C ATOM 792 C LEU A 47 6.586 -9.210 -0.287 1.00 0.00 C ATOM 793 O LEU A 47 5.753 -9.497 -1.136 1.00 0.00 O ATOM 794 CB LEU A 47 6.336 -6.791 0.219 1.00 0.00 C ATOM 795 CG LEU A 47 6.608 -5.671 1.221 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.591 -4.336 0.518 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.597 -5.668 2.346 1.00 0.00 C ATOM 0 H LEU A 47 7.796 -7.605 2.077 1.00 0.00 H new ATOM 0 HA LEU A 47 5.233 -8.380 1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.123 -6.776 -0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.399 -6.573 -0.294 1.00 0.00 H new ATOM 0 HG LEU A 47 7.592 -5.847 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.786 -3.542 1.239 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.360 -4.321 -0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.615 -4.178 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.825 -4.857 3.038 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.597 -5.526 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.640 -6.619 2.876 1.00 0.00 H new ATOM 809 N SER A 48 7.795 -9.764 -0.272 1.00 0.00 N ATOM 810 CA SER A 48 8.172 -10.751 -1.284 1.00 0.00 C ATOM 811 C SER A 48 6.946 -11.557 -1.711 1.00 0.00 C ATOM 812 O SER A 48 6.595 -11.607 -2.890 1.00 0.00 O ATOM 813 CB SER A 48 9.260 -11.683 -0.746 1.00 0.00 C ATOM 814 OG SER A 48 8.793 -12.426 0.368 1.00 0.00 O ATOM 0 H SER A 48 8.519 -9.553 0.415 1.00 0.00 H new ATOM 0 HA SER A 48 8.569 -10.226 -2.153 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.580 -12.365 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.133 -11.098 -0.456 1.00 0.00 H new ATOM 0 HG SER A 48 8.979 -11.931 1.193 1.00 0.00 H new ATOM 820 N GLY A 49 6.305 -12.191 -0.735 1.00 0.00 N ATOM 821 CA GLY A 49 5.130 -12.994 -1.007 1.00 0.00 C ATOM 822 C GLY A 49 3.941 -12.204 -1.541 1.00 0.00 C ATOM 823 O GLY A 49 3.054 -12.784 -2.168 1.00 0.00 O ATOM 0 H GLY A 49 6.582 -12.162 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.392 -13.767 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.831 -13.502 -0.090 1.00 0.00 H new ATOM 827 N CYS A 50 3.892 -10.888 -1.293 1.00 0.00 N ATOM 828 CA CYS A 50 2.779 -10.078 -1.766 1.00 0.00 C ATOM 829 C CYS A 50 2.534 -10.307 -3.245 1.00 0.00 C ATOM 830 O CYS A 50 1.516 -10.889 -3.623 1.00 0.00 O ATOM 831 CB CYS A 50 3.022 -8.590 -1.493 1.00 0.00 C ATOM 832 SG CYS A 50 2.424 -8.028 0.117 1.00 0.00 S ATOM 0 H CYS A 50 4.604 -10.374 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 50 1.890 -10.386 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.091 -8.389 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.536 -8.004 -2.274 1.00 0.00 H new ATOM 0 HG CYS A 50 2.677 -6.760 0.255 1.00 0.00 H new ATOM 838 N SER A 51 3.456 -9.856 -4.087 1.00 0.00 N ATOM 839 CA SER A 51 3.360 -10.008 -5.540 1.00 0.00 C ATOM 840 C SER A 51 2.438 -8.965 -6.171 1.00 0.00 C ATOM 841 O SER A 51 2.891 -8.107 -6.942 1.00 0.00 O ATOM 842 CB SER A 51 2.899 -11.426 -5.909 1.00 0.00 C ATOM 843 OG SER A 51 1.582 -11.428 -6.437 1.00 0.00 O ATOM 0 H SER A 51 4.299 -9.370 -3.782 1.00 0.00 H new ATOM 0 HA SER A 51 4.359 -9.845 -5.945 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.585 -11.853 -6.640 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.938 -12.063 -5.025 1.00 0.00 H new ATOM 0 HG SER A 51 1.321 -12.345 -6.662 1.00 0.00 H new ATOM 849 N ALA A 52 1.160 -9.010 -5.829 1.00 0.00 N ATOM 850 CA ALA A 52 0.207 -8.054 -6.370 1.00 0.00 C ATOM 851 C ALA A 52 0.468 -6.672 -5.804 1.00 0.00 C ATOM 852 O ALA A 52 0.519 -5.677 -6.534 1.00 0.00 O ATOM 853 CB ALA A 52 -1.216 -8.502 -6.067 1.00 0.00 C ATOM 0 H ALA A 52 0.761 -9.692 -5.185 1.00 0.00 H new ATOM 0 HA ALA A 52 0.330 -8.008 -7.452 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.920 -7.778 -6.477 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.394 -9.478 -6.519 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.354 -8.571 -4.988 1.00 0.00 H new ATOM 859 N VAL A 53 0.613 -6.619 -4.492 1.00 0.00 N ATOM 860 CA VAL A 53 0.847 -5.366 -3.806 1.00 0.00 C ATOM 861 C VAL A 53 2.079 -4.653 -4.335 1.00 0.00 C ATOM 862 O VAL A 53 2.022 -3.463 -4.691 1.00 0.00 O ATOM 863 CB VAL A 53 0.984 -5.577 -2.282 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.226 -4.257 -1.563 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.248 -6.278 -1.728 1.00 0.00 C ATOM 0 H VAL A 53 0.572 -7.434 -3.880 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.023 -4.738 -4.000 1.00 0.00 H new ATOM 0 HB VAL A 53 1.851 -6.214 -2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.318 -4.438 -0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.145 -3.803 -1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.389 -3.584 -1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.134 -6.418 -0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.131 -5.670 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.362 -7.249 -2.211 1.00 0.00 H new ATOM 875 N LEU A 54 3.193 -5.368 -4.413 1.00 0.00 N ATOM 876 CA LEU A 54 4.407 -4.770 -4.921 1.00 0.00 C ATOM 877 C LEU A 54 4.180 -4.286 -6.329 1.00 0.00 C ATOM 878 O LEU A 54 4.617 -3.207 -6.688 1.00 0.00 O ATOM 879 CB LEU A 54 5.569 -5.769 -4.918 1.00 0.00 C ATOM 880 CG LEU A 54 5.890 -6.417 -3.572 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.187 -7.211 -3.665 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.979 -5.358 -2.479 1.00 0.00 C ATOM 0 H LEU A 54 3.276 -6.346 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 54 4.667 -3.936 -4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.345 -6.559 -5.635 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.463 -5.258 -5.275 1.00 0.00 H new ATOM 0 HG LEU A 54 5.085 -7.105 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.404 -7.668 -2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.083 -7.991 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.003 -6.544 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.208 -5.836 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.766 -4.646 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.026 -4.834 -2.402 1.00 0.00 H new ATOM 894 N ALA A 55 3.506 -5.098 -7.131 1.00 0.00 N ATOM 895 CA ALA A 55 3.256 -4.733 -8.514 1.00 0.00 C ATOM 896 C ALA A 55 2.522 -3.399 -8.663 1.00 0.00 C ATOM 897 O ALA A 55 2.890 -2.599 -9.539 1.00 0.00 O ATOM 898 CB ALA A 55 2.488 -5.839 -9.228 1.00 0.00 C ATOM 0 H ALA A 55 3.127 -6.003 -6.851 1.00 0.00 H new ATOM 0 HA ALA A 55 4.233 -4.606 -8.980 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.310 -5.548 -10.263 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.071 -6.760 -9.205 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.534 -6.001 -8.727 1.00 0.00 H new ATOM 904 N GLU A 56 1.490 -3.120 -7.844 1.00 0.00 N ATOM 905 CA GLU A 56 0.792 -1.863 -8.016 1.00 0.00 C ATOM 906 C GLU A 56 1.709 -0.734 -7.600 1.00 0.00 C ATOM 907 O GLU A 56 1.775 0.306 -8.252 1.00 0.00 O ATOM 908 CB GLU A 56 -0.493 -1.798 -7.185 1.00 0.00 C ATOM 909 CG GLU A 56 -0.400 -0.848 -6.005 1.00 0.00 C ATOM 910 CD GLU A 56 -1.761 -0.409 -5.492 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.747 -0.538 -6.246 1.00 0.00 O ATOM 912 OE2 GLU A 56 -1.837 0.062 -4.338 1.00 0.00 O ATOM 0 H GLU A 56 1.145 -3.723 -7.097 1.00 0.00 H new ATOM 0 HA GLU A 56 0.513 -1.774 -9.066 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.317 -1.488 -7.827 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.732 -2.797 -6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.148 -1.332 -5.197 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.174 0.032 -6.297 1.00 0.00 H new ATOM 919 N TRP A 57 2.422 -0.947 -6.498 1.00 0.00 N ATOM 920 CA TRP A 57 3.317 0.072 -5.996 1.00 0.00 C ATOM 921 C TRP A 57 4.360 0.444 -7.044 1.00 0.00 C ATOM 922 O TRP A 57 4.416 1.596 -7.463 1.00 0.00 O ATOM 923 CB TRP A 57 3.960 -0.379 -4.688 1.00 0.00 C ATOM 924 CG TRP A 57 4.487 0.768 -3.896 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.756 0.920 -3.451 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.769 1.941 -3.482 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.880 2.102 -2.791 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.677 2.755 -2.798 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.449 2.382 -3.628 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.319 3.987 -2.259 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.092 3.605 -3.094 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.026 4.396 -2.416 1.00 0.00 C ATOM 0 H TRP A 57 2.394 -1.805 -5.947 1.00 0.00 H new ATOM 0 HA TRP A 57 2.738 0.971 -5.785 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.226 -0.923 -4.093 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.772 -1.073 -4.905 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.553 0.207 -3.599 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.736 2.448 -2.358 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.722 1.777 -4.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.039 4.598 -1.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.076 3.956 -3.202 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.718 5.348 -2.009 1.00 0.00 H new ATOM 943 N LYS A 58 5.173 -0.515 -7.492 1.00 0.00 N ATOM 944 CA LYS A 58 6.184 -0.224 -8.510 1.00 0.00 C ATOM 945 C LYS A 58 5.564 0.530 -9.676 1.00 0.00 C ATOM 946 O LYS A 58 6.014 1.618 -10.038 1.00 0.00 O ATOM 947 CB LYS A 58 6.869 -1.493 -9.040 1.00 0.00 C ATOM 948 CG LYS A 58 6.160 -2.769 -8.703 1.00 0.00 C ATOM 949 CD LYS A 58 6.409 -3.839 -9.754 1.00 0.00 C ATOM 950 CE LYS A 58 6.717 -5.179 -9.113 1.00 0.00 C ATOM 951 NZ LYS A 58 6.689 -6.290 -10.103 1.00 0.00 N ATOM 0 H LYS A 58 5.153 -1.484 -7.173 1.00 0.00 H new ATOM 0 HA LYS A 58 6.943 0.391 -8.026 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.958 -1.417 -10.124 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.882 -1.538 -8.639 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.497 -3.128 -7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.090 -2.581 -8.620 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.533 -3.933 -10.395 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.240 -3.539 -10.392 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.699 -5.138 -8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.992 -5.378 -8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.905 -7.187 -9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.745 -6.346 -10.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.398 -6.114 -10.843 1.00 0.00 H new ATOM 965 N ARG A 59 4.523 -0.056 -10.263 1.00 0.00 N ATOM 966 CA ARG A 59 3.848 0.569 -11.390 1.00 0.00 C ATOM 967 C ARG A 59 3.445 2.008 -11.067 1.00 0.00 C ATOM 968 O ARG A 59 3.351 2.849 -11.959 1.00 0.00 O ATOM 969 CB ARG A 59 2.627 -0.261 -11.787 1.00 0.00 C ATOM 970 CG ARG A 59 3.003 -1.580 -12.442 1.00 0.00 C ATOM 971 CD ARG A 59 1.833 -2.218 -13.166 1.00 0.00 C ATOM 972 NE ARG A 59 2.122 -3.603 -13.529 1.00 0.00 N ATOM 973 CZ ARG A 59 1.356 -4.338 -14.331 1.00 0.00 C ATOM 974 NH1 ARG A 59 0.244 -3.832 -14.847 1.00 0.00 N ATOM 975 NH2 ARG A 59 1.703 -5.586 -14.616 1.00 0.00 N ATOM 0 H ARG A 59 4.134 -0.955 -9.978 1.00 0.00 H new ATOM 0 HA ARG A 59 4.541 0.605 -12.231 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.023 -0.459 -10.901 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.007 0.317 -12.473 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.817 -1.414 -13.148 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.375 -2.267 -11.682 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.948 -2.184 -12.531 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.603 -1.645 -14.064 1.00 0.00 H new ATOM 0 HE ARG A 59 2.963 -4.033 -13.144 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.029 -2.873 -14.630 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.338 -4.401 -15.461 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.556 -5.981 -14.220 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.117 -6.151 -15.231 1.00 0.00 H new ATOM 989 N ARG A 60 3.196 2.279 -9.786 1.00 0.00 N ATOM 990 CA ARG A 60 2.780 3.615 -9.345 1.00 0.00 C ATOM 991 C ARG A 60 3.956 4.469 -8.859 1.00 0.00 C ATOM 992 O ARG A 60 3.900 5.698 -8.906 1.00 0.00 O ATOM 993 CB ARG A 60 1.740 3.480 -8.224 1.00 0.00 C ATOM 994 CG ARG A 60 0.391 4.118 -8.537 1.00 0.00 C ATOM 995 CD ARG A 60 -0.069 3.821 -9.957 1.00 0.00 C ATOM 996 NE ARG A 60 0.033 5.001 -10.809 1.00 0.00 N ATOM 997 CZ ARG A 60 -0.739 6.077 -10.678 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.708 6.102 -9.773 1.00 0.00 N ATOM 999 NH2 ARG A 60 -0.550 7.129 -11.463 1.00 0.00 N ATOM 0 H ARG A 60 3.274 1.594 -9.034 1.00 0.00 H new ATOM 0 HA ARG A 60 2.349 4.124 -10.207 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.587 2.422 -8.012 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.141 3.932 -7.317 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.355 3.752 -7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.460 5.197 -8.397 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.535 3.015 -10.375 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.101 3.471 -9.941 1.00 0.00 H new ATOM 0 HE ARG A 60 0.737 5.001 -11.548 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.865 5.293 -9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.296 6.930 -9.678 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.187 7.114 -12.168 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.142 7.953 -11.362 1.00 0.00 H new