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+ -141:sc= -9.96! (180deg=-14.8!) USER MOD Single : A 21 ASN : amide:sc= -3.78! C(o=-3.8!,f=-2.9!) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.0603 (180deg=-0.396) USER MOD Single : A 27 TYR OH : rot 150:sc= -0.451 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.73 USER MOD Single : A 46 ASN : amide:sc= -2.79! X(o=-2.8!,f=-2.7) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0952 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 -1.525 -1.722 -2.702 1.00 0.00 N ATOM 195 CA ARG A 12 -0.131 -1.996 -2.330 1.00 0.00 C ATOM 196 C ARG A 12 0.615 -0.736 -1.895 1.00 0.00 C ATOM 197 O ARG A 12 0.647 0.255 -2.624 1.00 0.00 O ATOM 198 CB ARG A 12 0.685 -2.651 -3.455 1.00 0.00 C ATOM 199 CG ARG A 12 2.115 -2.969 -3.015 1.00 0.00 C ATOM 200 CD ARG A 12 2.173 -3.569 -1.608 1.00 0.00 C ATOM 201 NE ARG A 12 3.008 -4.764 -1.576 1.00 0.00 N ATOM 202 CZ ARG A 12 2.907 -5.714 -0.653 1.00 0.00 C ATOM 203 NH1 ARG A 12 2.090 -5.566 0.382 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.631 -6.810 -0.756 1.00 0.00 N ATOM 0 HA ARG A 12 -0.215 -2.693 -1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.191 -3.569 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.711 -1.986 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.564 -3.666 -3.723 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.712 -2.058 -3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.566 -2.829 -0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.166 -3.818 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 12 3.712 -4.877 -2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.532 -4.717 0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.020 -6.301 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.268 -6.928 -1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.554 -7.540 -0.048 1.00 0.00 H new ATOM 218 N ILE A 13 1.243 -0.805 -0.726 1.00 0.00 N ATOM 219 CA ILE A 13 2.040 0.303 -0.195 1.00 0.00 C ATOM 220 C ILE A 13 1.379 1.687 -0.301 1.00 0.00 C ATOM 221 O ILE A 13 1.081 2.172 -1.390 1.00 0.00 O ATOM 222 CB ILE A 13 3.366 0.413 -0.956 1.00 0.00 C ATOM 223 CG1 ILE A 13 4.056 -0.940 -1.111 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.296 1.411 -0.279 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.386 -1.617 0.194 1.00 0.00 C ATOM 0 H ILE A 13 1.216 -1.625 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 13 2.164 0.058 0.860 1.00 0.00 H new ATOM 0 HB ILE A 13 3.130 0.774 -1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.414 -1.598 -1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.976 -0.803 -1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.231 1.473 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.822 2.392 -0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.502 1.083 0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.874 -2.571 -0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.055 -0.982 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.469 -1.788 0.757 1.00 0.00 H new ATOM 237 N VAL A 14 1.227 2.345 0.838 1.00 0.00 N ATOM 238 CA VAL A 14 0.698 3.708 0.877 1.00 0.00 C ATOM 239 C VAL A 14 1.854 4.681 1.112 1.00 0.00 C ATOM 240 O VAL A 14 1.720 5.887 0.899 1.00 0.00 O ATOM 241 CB VAL A 14 -0.370 3.915 1.980 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.019 3.108 3.200 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.505 5.385 2.366 1.00 0.00 C ATOM 0 H VAL A 14 1.462 1.959 1.753 1.00 0.00 H new ATOM 0 HA VAL A 14 0.210 3.893 -0.080 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.325 3.579 1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.777 3.262 3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.022 2.051 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.952 3.426 3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.263 5.489 3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.450 5.752 2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.799 5.965 1.491 1.00 0.00 H new ATOM 253 N ASP A 15 3.002 4.142 1.533 1.00 0.00 N ATOM 254 CA ASP A 15 4.182 4.961 1.786 1.00 0.00 C ATOM 255 C ASP A 15 5.405 4.072 1.912 1.00 0.00 C ATOM 256 O ASP A 15 5.285 2.852 1.938 1.00 0.00 O ATOM 257 CB ASP A 15 4.013 5.800 3.052 1.00 0.00 C ATOM 258 CG ASP A 15 4.649 7.169 2.930 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.458 7.820 1.881 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.339 7.592 3.882 1.00 0.00 O ATOM 0 H ASP A 15 3.135 3.145 1.704 1.00 0.00 H new ATOM 0 HA ASP A 15 4.311 5.643 0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.951 5.914 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.456 5.271 3.896 1.00 0.00 H new ATOM 265 N GLU A 16 6.583 4.670 1.942 1.00 0.00 N ATOM 266 CA GLU A 16 7.800 3.880 2.018 1.00 0.00 C ATOM 267 C GLU A 16 8.956 4.657 2.651 1.00 0.00 C ATOM 268 O GLU A 16 9.074 5.871 2.492 1.00 0.00 O ATOM 269 CB GLU A 16 8.170 3.383 0.611 1.00 0.00 C ATOM 270 CG GLU A 16 7.529 4.191 -0.511 1.00 0.00 C ATOM 271 CD GLU A 16 7.736 5.685 -0.353 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.896 6.138 -0.440 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.735 6.403 -0.138 1.00 0.00 O ATOM 0 H GLU A 16 6.723 5.680 1.916 1.00 0.00 H new ATOM 0 HA GLU A 16 7.614 3.025 2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.254 3.415 0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.870 2.340 0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.945 3.870 -1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.460 3.978 -0.541 1.00 0.00 H new ATOM 280 N LYS A 17 9.832 3.919 3.327 1.00 0.00 N ATOM 281 CA LYS A 17 11.018 4.476 3.955 1.00 0.00 C ATOM 282 C LYS A 17 12.263 3.795 3.408 1.00 0.00 C ATOM 283 O LYS A 17 12.407 2.556 3.502 1.00 0.00 O ATOM 284 CB LYS A 17 11.002 4.285 5.468 1.00 0.00 C ATOM 285 CG LYS A 17 10.393 5.447 6.245 1.00 0.00 C ATOM 286 CD LYS A 17 9.012 5.125 6.816 1.00 0.00 C ATOM 287 CE LYS A 17 8.797 3.630 7.023 1.00 0.00 C ATOM 288 NZ LYS A 17 8.406 2.948 5.751 1.00 0.00 N ATOM 0 H LYS A 17 9.735 2.911 3.453 1.00 0.00 H new ATOM 0 HA LYS A 17 11.027 5.543 3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.446 3.377 5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.024 4.130 5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.062 5.722 7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.316 6.314 5.590 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.887 5.641 7.768 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.246 5.509 6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.711 3.181 7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.022 3.474 7.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.684 2.227 5.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.021 3.648 5.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.241 2.494 5.330 1.00 0.00 H new ATOM 302 N LEU A 18 13.161 4.626 2.889 1.00 0.00 N ATOM 303 CA LEU A 18 14.429 4.166 2.352 1.00 0.00 C ATOM 304 C LEU A 18 15.571 4.663 3.225 1.00 0.00 C ATOM 305 O LEU A 18 15.398 5.577 4.032 1.00 0.00 O ATOM 306 CB LEU A 18 14.628 4.648 0.912 1.00 0.00 C ATOM 307 CG LEU A 18 13.384 4.604 0.020 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.736 5.006 -1.403 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.757 3.218 0.043 1.00 0.00 C ATOM 0 H LEU A 18 13.027 5.635 2.831 1.00 0.00 H new ATOM 0 HA LEU A 18 14.421 3.076 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.997 5.673 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.406 4.041 0.449 1.00 0.00 H new ATOM 0 HG LEU A 18 12.656 5.316 0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.841 4.969 -2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.138 6.019 -1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.482 4.318 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.875 3.207 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.478 2.486 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.468 2.966 1.063 1.00 0.00 H new ATOM 321 N ASP A 19 16.732 4.050 3.065 1.00 0.00 N ATOM 322 CA ASP A 19 17.905 4.421 3.845 1.00 0.00 C ATOM 323 C ASP A 19 18.851 5.293 3.016 1.00 0.00 C ATOM 324 O ASP A 19 18.535 5.662 1.885 1.00 0.00 O ATOM 325 CB ASP A 19 18.613 3.152 4.329 1.00 0.00 C ATOM 326 CG ASP A 19 18.981 2.228 3.185 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.311 2.737 2.094 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.939 0.996 3.381 1.00 0.00 O ATOM 0 H ASP A 19 16.889 3.292 2.401 1.00 0.00 H new ATOM 0 HA ASP A 19 17.592 5.005 4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.515 3.428 4.875 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.966 2.622 5.028 1.00 0.00 H new ATOM 333 N ARG A 20 20.019 5.609 3.576 1.00 0.00 N ATOM 334 CA ARG A 20 21.008 6.433 2.866 1.00 0.00 C ATOM 335 C ARG A 20 21.625 5.677 1.687 1.00 0.00 C ATOM 336 O ARG A 20 22.419 6.234 0.929 1.00 0.00 O ATOM 337 CB ARG A 20 22.127 6.946 3.795 1.00 0.00 C ATOM 338 CG ARG A 20 22.280 6.203 5.119 1.00 0.00 C ATOM 339 CD ARG A 20 21.740 7.018 6.290 1.00 0.00 C ATOM 340 NE ARG A 20 20.482 7.695 5.968 1.00 0.00 N ATOM 341 CZ ARG A 20 19.439 7.770 6.795 1.00 0.00 C ATOM 342 NH1 ARG A 20 19.493 7.230 8.008 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.338 8.399 6.407 1.00 0.00 N ATOM 0 H ARG A 20 20.305 5.312 4.509 1.00 0.00 H new ATOM 0 HA ARG A 20 20.462 7.298 2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 20 23.074 6.892 3.257 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.942 7.999 4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.753 5.251 5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.332 5.975 5.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.587 6.361 7.146 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.482 7.759 6.586 1.00 0.00 H new ATOM 0 HE ARG A 20 20.398 8.137 5.053 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.339 6.751 8.316 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.688 7.294 8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.292 8.822 5.480 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.537 8.460 7.035 1.00 0.00 H new ATOM 357 N ASN A 21 21.261 4.408 1.541 1.00 0.00 N ATOM 358 CA ASN A 21 21.767 3.583 0.469 1.00 0.00 C ATOM 359 C ASN A 21 20.756 3.501 -0.668 1.00 0.00 C ATOM 360 O ASN A 21 21.070 3.032 -1.761 1.00 0.00 O ATOM 361 CB ASN A 21 22.077 2.184 0.988 1.00 0.00 C ATOM 362 CG ASN A 21 22.160 2.105 2.500 1.00 0.00 C ATOM 363 OD1 ASN A 21 22.788 2.945 3.148 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.526 1.089 3.067 1.00 0.00 N ATOM 0 H ASN A 21 20.609 3.931 2.164 1.00 0.00 H new ATOM 0 HA ASN A 21 22.683 4.036 0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.307 1.496 0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 21 23.022 1.848 0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.545 0.978 4.081 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.019 0.418 2.490 1.00 0.00 H new ATOM 371 N GLY A 22 19.537 3.953 -0.399 1.00 0.00 N ATOM 372 CA GLY A 22 18.495 3.915 -1.397 1.00 0.00 C ATOM 373 C GLY A 22 17.711 2.623 -1.330 1.00 0.00 C ATOM 374 O GLY A 22 16.823 2.374 -2.147 1.00 0.00 O ATOM 0 H GLY A 22 19.255 4.346 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.821 4.759 -1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.935 4.024 -2.388 1.00 0.00 H new ATOM 378 N ALA A 23 18.043 1.809 -0.338 1.00 0.00 N ATOM 379 CA ALA A 23 17.389 0.545 -0.118 1.00 0.00 C ATOM 380 C ALA A 23 16.159 0.755 0.733 1.00 0.00 C ATOM 381 O ALA A 23 16.138 1.609 1.617 1.00 0.00 O ATOM 382 CB ALA A 23 18.350 -0.419 0.553 1.00 0.00 C ATOM 0 H ALA A 23 18.780 2.016 0.336 1.00 0.00 H new ATOM 0 HA ALA A 23 17.083 0.118 -1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.851 -1.374 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.220 -0.569 -0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.670 -0.007 1.510 1.00 0.00 H new ATOM 388 N VAL A 24 15.132 -0.016 0.460 1.00 0.00 N ATOM 389 CA VAL A 24 13.888 0.099 1.191 1.00 0.00 C ATOM 390 C VAL A 24 13.964 -0.659 2.504 1.00 0.00 C ATOM 391 O VAL A 24 14.169 -1.871 2.515 1.00 0.00 O ATOM 392 CB VAL A 24 12.729 -0.442 0.352 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.398 -0.066 0.980 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.851 0.076 -1.076 1.00 0.00 C ATOM 0 H VAL A 24 15.132 -0.733 -0.266 1.00 0.00 H new ATOM 0 HA VAL A 24 13.716 1.154 1.404 1.00 0.00 H new ATOM 0 HB VAL A 24 12.774 -1.531 0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.584 -0.459 0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.337 -0.488 1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.317 1.019 1.038 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.025 -0.309 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.819 1.166 -1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.796 -0.257 -1.504 1.00 0.00 H new ATOM 404 N LYS A 25 13.802 0.054 3.611 1.00 0.00 N ATOM 405 CA LYS A 25 13.863 -0.573 4.920 1.00 0.00 C ATOM 406 C LYS A 25 12.477 -0.742 5.521 1.00 0.00 C ATOM 407 O LYS A 25 12.297 -1.556 6.429 1.00 0.00 O ATOM 408 CB LYS A 25 14.745 0.241 5.869 1.00 0.00 C ATOM 409 CG LYS A 25 16.224 0.184 5.522 1.00 0.00 C ATOM 410 CD LYS A 25 16.948 -0.895 6.315 1.00 0.00 C ATOM 411 CE LYS A 25 16.968 -2.227 5.575 1.00 0.00 C ATOM 412 NZ LYS A 25 17.785 -2.165 4.330 1.00 0.00 N ATOM 0 H LYS A 25 13.629 1.059 3.627 1.00 0.00 H new ATOM 0 HA LYS A 25 14.301 -1.562 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.417 1.280 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.604 -0.125 6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.340 -0.009 4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.682 1.152 5.723 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.971 -0.575 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.461 -1.024 7.281 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.367 -3.000 6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.948 -2.517 5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.097 -3.123 4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.212 -1.768 3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.616 -1.561 4.490 1.00 0.00 H new ATOM 426 N LEU A 26 11.486 0.006 5.022 1.00 0.00 N ATOM 427 CA LEU A 26 10.135 -0.127 5.576 1.00 0.00 C ATOM 428 C LEU A 26 9.051 0.409 4.640 1.00 0.00 C ATOM 429 O LEU A 26 9.339 1.135 3.703 1.00 0.00 O ATOM 430 CB LEU A 26 10.070 0.602 6.917 1.00 0.00 C ATOM 431 CG LEU A 26 10.058 -0.303 8.145 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.336 0.505 9.404 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.727 -1.031 8.253 1.00 0.00 C ATOM 0 H LEU A 26 11.586 0.684 4.266 1.00 0.00 H new ATOM 0 HA LEU A 26 9.938 -1.191 5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.924 1.275 6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.174 1.222 6.933 1.00 0.00 H new ATOM 0 HG LEU A 26 10.847 -1.047 8.037 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.324 -0.156 10.271 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.314 0.979 9.323 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.570 1.271 9.521 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.734 -1.673 9.134 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.920 -0.303 8.340 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.572 -1.639 7.362 1.00 0.00 H new ATOM 445 N TYR A 27 7.796 0.033 4.902 1.00 0.00 N ATOM 446 CA TYR A 27 6.661 0.473 4.080 1.00 0.00 C ATOM 447 C TYR A 27 5.409 0.720 4.919 1.00 0.00 C ATOM 448 O TYR A 27 5.218 0.111 5.971 1.00 0.00 O ATOM 449 CB TYR A 27 6.269 -0.587 3.049 1.00 0.00 C ATOM 450 CG TYR A 27 7.261 -0.831 1.946 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.358 0.030 0.868 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.065 -1.951 1.967 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.235 -0.221 -0.167 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.949 -2.212 0.951 1.00 0.00 C ATOM 455 CZ TYR A 27 9.034 -1.347 -0.121 1.00 0.00 C ATOM 456 OH TYR A 27 9.914 -1.609 -1.149 1.00 0.00 O ATOM 0 H TYR A 27 7.538 -0.576 5.678 1.00 0.00 H new ATOM 0 HA TYR A 27 6.996 1.392 3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.098 -1.528 3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.320 -0.295 2.599 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.737 0.913 0.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.997 -2.636 2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.296 0.457 -1.006 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.576 -3.091 0.990 1.00 0.00 H new ATOM 0 HH TYR A 27 10.689 -2.097 -0.800 1.00 0.00 H new ATOM 466 N ARG A 28 4.537 1.575 4.394 1.00 0.00 N ATOM 467 CA ARG A 28 3.257 1.890 5.014 1.00 0.00 C ATOM 468 C ARG A 28 2.139 1.342 4.143 1.00 0.00 C ATOM 469 O ARG A 28 2.158 1.561 2.918 1.00 0.00 O ATOM 470 CB ARG A 28 3.077 3.402 5.152 1.00 0.00 C ATOM 471 CG ARG A 28 1.824 3.813 5.917 1.00 0.00 C ATOM 472 CD ARG A 28 1.810 5.313 6.171 1.00 0.00 C ATOM 473 NE ARG A 28 0.597 5.757 6.851 1.00 0.00 N ATOM 474 CZ ARG A 28 0.025 6.944 6.651 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.528 7.796 5.764 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.056 7.280 7.342 1.00 0.00 N ATOM 0 H ARG A 28 4.701 2.072 3.519 1.00 0.00 H new ATOM 0 HA ARG A 28 3.229 1.440 6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.950 3.816 5.657 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.044 3.845 4.157 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.937 3.528 5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.781 3.279 6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.678 5.584 6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.903 5.839 5.221 1.00 0.00 H new ATOM 0 HE ARG A 28 0.161 5.121 7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.359 7.544 5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.083 8.702 5.618 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.447 6.631 8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.496 8.188 7.191 1.00 0.00 H new ATOM 490 N ILE A 29 1.179 0.646 4.781 1.00 0.00 N ATOM 491 CA ILE A 29 0.025 0.047 4.087 1.00 0.00 C ATOM 492 C ILE A 29 -1.291 0.601 4.631 1.00 0.00 C ATOM 493 O ILE A 29 -1.654 0.344 5.779 1.00 0.00 O ATOM 494 CB ILE A 29 -0.007 -1.490 4.235 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.346 -2.090 3.814 1.00 0.00 C ATOM 496 CG2 ILE A 29 -1.175 -2.087 3.438 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.475 -2.391 2.335 1.00 0.00 C ATOM 0 H ILE A 29 1.182 0.484 5.788 1.00 0.00 H new ATOM 0 HA ILE A 29 0.138 0.305 3.034 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.171 -1.745 5.282 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.139 -1.399 4.100 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.509 -3.011 4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.180 -3.171 3.556 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.115 -1.678 3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.061 -1.837 2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.461 -2.810 2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.709 -3.108 2.042 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.348 -1.471 1.764 1.00 0.00 H new ATOM 509 N ARG A 30 -2.022 1.318 3.786 1.00 0.00 N ATOM 510 CA ARG A 30 -3.306 1.891 4.168 1.00 0.00 C ATOM 511 C ARG A 30 -4.448 0.978 3.757 1.00 0.00 C ATOM 512 O ARG A 30 -4.484 0.498 2.626 1.00 0.00 O ATOM 513 CB ARG A 30 -3.486 3.264 3.504 1.00 0.00 C ATOM 514 CG ARG A 30 -4.106 4.321 4.411 1.00 0.00 C ATOM 515 CD ARG A 30 -3.052 5.002 5.271 1.00 0.00 C ATOM 516 NE ARG A 30 -3.206 6.457 5.297 1.00 0.00 N ATOM 517 CZ ARG A 30 -3.942 7.110 6.193 1.00 0.00 C ATOM 518 NH1 ARG A 30 -4.660 6.445 7.086 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.977 8.436 6.185 1.00 0.00 N ATOM 0 H ARG A 30 -1.744 1.517 2.825 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.320 2.004 5.252 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.514 3.620 3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.112 3.148 2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.620 5.067 3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.857 3.858 5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.112 4.615 6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.061 4.751 4.892 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.720 7.003 4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.651 5.425 7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.221 6.953 7.769 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.439 8.956 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.542 8.935 6.872 1.00 0.00 H new ATOM 668 N ASP A 39 -4.358 0.828 9.733 1.00 0.00 N ATOM 669 CA ASP A 39 -3.137 1.195 9.012 1.00 0.00 C ATOM 670 C ASP A 39 -1.895 0.876 9.842 1.00 0.00 C ATOM 671 O ASP A 39 -1.799 1.275 11.003 1.00 0.00 O ATOM 672 CB ASP A 39 -3.135 2.696 8.679 1.00 0.00 C ATOM 673 CG ASP A 39 -4.385 3.146 7.949 1.00 0.00 C ATOM 674 OD1 ASP A 39 -4.555 2.763 6.776 1.00 0.00 O ATOM 675 OD2 ASP A 39 -5.194 3.881 8.553 1.00 0.00 O ATOM 0 HA ASP A 39 -3.115 0.613 8.090 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.036 3.267 9.602 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.262 2.925 8.067 1.00 0.00 H new ATOM 680 N THR A 40 -0.936 0.178 9.238 1.00 0.00 N ATOM 681 CA THR A 40 0.303 -0.164 9.931 1.00 0.00 C ATOM 682 C THR A 40 1.487 -0.220 8.973 1.00 0.00 C ATOM 683 O THR A 40 1.326 -0.163 7.753 1.00 0.00 O ATOM 684 CB THR A 40 0.181 -1.498 10.670 1.00 0.00 C ATOM 685 OG1 THR A 40 1.462 -2.045 10.939 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.608 -2.538 9.912 1.00 0.00 C ATOM 0 H THR A 40 -0.992 -0.160 8.277 1.00 0.00 H new ATOM 0 HA THR A 40 0.481 0.628 10.659 1.00 0.00 H new ATOM 0 HB THR A 40 -0.352 -1.263 11.591 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.361 -2.897 11.413 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.653 -3.457 10.496 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.619 -2.170 9.735 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.122 -2.738 8.957 1.00 0.00 H new ATOM 694 N TRP A 41 2.680 -0.314 9.552 1.00 0.00 N ATOM 695 CA TRP A 41 3.916 -0.368 8.785 1.00 0.00 C ATOM 696 C TRP A 41 4.506 -1.778 8.809 1.00 0.00 C ATOM 697 O TRP A 41 4.610 -2.412 9.862 1.00 0.00 O ATOM 698 CB TRP A 41 4.938 0.637 9.340 1.00 0.00 C ATOM 699 CG TRP A 41 4.462 2.059 9.299 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.528 2.639 10.108 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.895 3.079 8.394 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.353 3.958 9.756 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.183 4.251 8.706 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.816 3.109 7.349 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.369 5.442 8.006 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.002 4.291 6.655 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.278 5.442 6.986 1.00 0.00 C ATOM 0 H TRP A 41 2.815 -0.355 10.562 1.00 0.00 H new ATOM 0 HA TRP A 41 3.686 -0.104 7.753 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.175 0.371 10.370 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.863 0.555 8.769 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.003 2.137 10.907 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.710 4.611 10.204 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.376 2.224 7.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.814 6.333 8.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.716 4.326 5.846 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.441 6.349 6.423 1.00 0.00 H new ATOM 718 N GLU A 42 4.905 -2.243 7.636 1.00 0.00 N ATOM 719 CA GLU A 42 5.504 -3.554 7.465 1.00 0.00 C ATOM 720 C GLU A 42 6.761 -3.440 6.606 1.00 0.00 C ATOM 721 O GLU A 42 6.901 -2.490 5.853 1.00 0.00 O ATOM 722 CB GLU A 42 4.513 -4.504 6.794 1.00 0.00 C ATOM 723 CG GLU A 42 3.072 -4.006 6.774 1.00 0.00 C ATOM 724 CD GLU A 42 2.069 -5.138 6.743 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.206 -6.027 5.878 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.147 -5.133 7.584 1.00 0.00 O ATOM 0 H GLU A 42 4.821 -1.714 6.768 1.00 0.00 H new ATOM 0 HA GLU A 42 5.768 -3.949 8.446 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.837 -4.681 5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.545 -5.464 7.309 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.892 -3.389 7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.923 -3.369 5.902 1.00 0.00 H new ATOM 733 N PRO A 43 7.691 -4.401 6.693 1.00 0.00 N ATOM 734 CA PRO A 43 8.914 -4.374 5.905 1.00 0.00 C ATOM 735 C PRO A 43 8.758 -4.996 4.517 1.00 0.00 C ATOM 736 O PRO A 43 7.785 -5.694 4.239 1.00 0.00 O ATOM 737 CB PRO A 43 9.896 -5.182 6.741 1.00 0.00 C ATOM 738 CG PRO A 43 9.070 -6.026 7.670 1.00 0.00 C ATOM 739 CD PRO A 43 7.629 -5.583 7.552 1.00 0.00 C ATOM 0 HA PRO A 43 9.232 -3.350 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.525 -5.806 6.106 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.561 -4.525 7.301 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.166 -7.081 7.413 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.419 -5.915 8.697 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.006 -6.363 7.113 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.203 -5.346 8.527 1.00 0.00 H new ATOM 747 N PRO A 44 9.754 -4.768 3.637 1.00 0.00 N ATOM 748 CA PRO A 44 9.751 -5.304 2.268 1.00 0.00 C ATOM 749 C PRO A 44 9.873 -6.814 2.220 1.00 0.00 C ATOM 750 O PRO A 44 9.117 -7.500 1.533 1.00 0.00 O ATOM 751 CB PRO A 44 10.971 -4.684 1.612 1.00 0.00 C ATOM 752 CG PRO A 44 11.766 -4.047 2.679 1.00 0.00 C ATOM 753 CD PRO A 44 10.952 -3.988 3.939 1.00 0.00 C ATOM 0 HA PRO A 44 8.810 -5.067 1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.558 -5.444 1.097 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.673 -3.949 0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.683 -4.611 2.851 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.062 -3.042 2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.497 -4.409 4.784 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.701 -2.960 4.202 1.00 0.00 H new ATOM 761 N GLU A 45 10.853 -7.313 2.934 1.00 0.00 N ATOM 762 CA GLU A 45 11.110 -8.755 2.989 1.00 0.00 C ATOM 763 C GLU A 45 9.845 -9.517 3.410 1.00 0.00 C ATOM 764 O GLU A 45 9.698 -10.704 3.119 1.00 0.00 O ATOM 765 CB GLU A 45 12.270 -9.050 3.939 1.00 0.00 C ATOM 766 CG GLU A 45 13.631 -8.762 3.322 1.00 0.00 C ATOM 767 CD GLU A 45 14.688 -9.772 3.723 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.353 -10.968 3.847 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.855 -9.366 3.910 1.00 0.00 O ATOM 0 H GLU A 45 11.495 -6.750 3.492 1.00 0.00 H new ATOM 0 HA GLU A 45 11.389 -9.097 1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.153 -8.452 4.843 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.228 -10.096 4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.537 -8.754 2.236 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.956 -7.766 3.621 1.00 0.00 H new ATOM 776 N ASN A 46 8.922 -8.805 4.059 1.00 0.00 N ATOM 777 CA ASN A 46 7.645 -9.368 4.487 1.00 0.00 C ATOM 778 C ASN A 46 6.711 -9.466 3.285 1.00 0.00 C ATOM 779 O ASN A 46 5.794 -10.287 3.248 1.00 0.00 O ATOM 780 CB ASN A 46 7.003 -8.458 5.540 1.00 0.00 C ATOM 781 CG ASN A 46 7.259 -8.896 6.965 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.166 -9.679 7.243 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.442 -8.379 7.877 1.00 0.00 N ATOM 0 H ASN A 46 9.041 -7.821 4.302 1.00 0.00 H new ATOM 0 HA ASN A 46 7.814 -10.357 4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.380 -7.444 5.408 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.927 -8.423 5.369 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.552 -8.628 8.860 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.705 -7.733 7.594 1.00 0.00 H new ATOM 790 N LEU A 47 6.954 -8.587 2.317 1.00 0.00 N ATOM 791 CA LEU A 47 6.155 -8.523 1.104 1.00 0.00 C ATOM 792 C LEU A 47 6.715 -9.430 0.012 1.00 0.00 C ATOM 793 O LEU A 47 6.543 -9.158 -1.177 1.00 0.00 O ATOM 794 CB LEU A 47 6.126 -7.108 0.547 1.00 0.00 C ATOM 795 CG LEU A 47 6.591 -5.976 1.460 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.833 -4.751 0.613 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.575 -5.664 2.546 1.00 0.00 C ATOM 0 H LEU A 47 7.709 -7.902 2.354 1.00 0.00 H new ATOM 0 HA LEU A 47 5.152 -8.849 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.743 -7.089 -0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.104 -6.890 0.237 1.00 0.00 H new ATOM 0 HG LEU A 47 7.508 -6.287 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.166 -3.930 1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.599 -4.969 -0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.908 -4.468 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.948 -4.853 3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.633 -5.365 2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.414 -6.550 3.160 1.00 0.00 H new ATOM 809 N SER A 48 7.402 -10.481 0.407 1.00 0.00 N ATOM 810 CA SER A 48 8.004 -11.402 -0.555 1.00 0.00 C ATOM 811 C SER A 48 6.959 -12.113 -1.429 1.00 0.00 C ATOM 812 O SER A 48 7.068 -12.102 -2.655 1.00 0.00 O ATOM 813 CB SER A 48 8.867 -12.434 0.172 1.00 0.00 C ATOM 814 OG SER A 48 8.085 -13.234 1.042 1.00 0.00 O ATOM 0 H SER A 48 7.562 -10.725 1.384 1.00 0.00 H new ATOM 0 HA SER A 48 8.626 -10.804 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.370 -13.069 -0.557 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.644 -11.925 0.742 1.00 0.00 H new ATOM 0 HG SER A 48 8.661 -13.886 1.493 1.00 0.00 H new ATOM 820 N GLY A 49 5.970 -12.753 -0.802 1.00 0.00 N ATOM 821 CA GLY A 49 4.951 -13.485 -1.553 1.00 0.00 C ATOM 822 C GLY A 49 3.873 -12.606 -2.181 1.00 0.00 C ATOM 823 O GLY A 49 2.861 -13.114 -2.665 1.00 0.00 O ATOM 0 H GLY A 49 5.854 -12.779 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.440 -14.057 -2.341 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.473 -14.204 -0.887 1.00 0.00 H new ATOM 827 N CYS A 50 4.074 -11.295 -2.159 1.00 0.00 N ATOM 828 CA CYS A 50 3.106 -10.347 -2.710 1.00 0.00 C ATOM 829 C CYS A 50 3.583 -9.750 -4.025 1.00 0.00 C ATOM 830 O CYS A 50 3.162 -8.664 -4.426 1.00 0.00 O ATOM 831 CB CYS A 50 2.924 -9.248 -1.709 1.00 0.00 C ATOM 832 SG CYS A 50 1.668 -9.592 -0.454 1.00 0.00 S ATOM 0 H CYS A 50 4.906 -10.858 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 50 2.171 -10.871 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.876 -9.062 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.655 -8.332 -2.236 1.00 0.00 H new ATOM 0 HG CYS A 50 1.586 -8.586 0.365 1.00 0.00 H new ATOM 838 N SER A 51 4.464 -10.479 -4.668 1.00 0.00 N ATOM 839 CA SER A 51 5.048 -10.076 -5.954 1.00 0.00 C ATOM 840 C SER A 51 4.121 -9.125 -6.734 1.00 0.00 C ATOM 841 O SER A 51 4.513 -8.012 -7.081 1.00 0.00 O ATOM 842 CB SER A 51 5.362 -11.311 -6.812 1.00 0.00 C ATOM 843 OG SER A 51 6.463 -11.069 -7.673 1.00 0.00 O ATOM 0 H SER A 51 4.807 -11.376 -4.323 1.00 0.00 H new ATOM 0 HA SER A 51 5.972 -9.541 -5.734 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.582 -12.160 -6.165 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.486 -11.579 -7.403 1.00 0.00 H new ATOM 0 HG SER A 51 6.643 -11.871 -8.207 1.00 0.00 H new ATOM 849 N ALA A 52 2.894 -9.576 -7.006 1.00 0.00 N ATOM 850 CA ALA A 52 1.912 -8.771 -7.745 1.00 0.00 C ATOM 851 C ALA A 52 1.544 -7.481 -6.999 1.00 0.00 C ATOM 852 O ALA A 52 1.621 -6.370 -7.553 1.00 0.00 O ATOM 853 CB ALA A 52 0.664 -9.598 -8.016 1.00 0.00 C ATOM 0 H ALA A 52 2.554 -10.496 -6.726 1.00 0.00 H new ATOM 0 HA ALA A 52 2.369 -8.478 -8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.060 -8.995 -8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.929 -10.474 -8.608 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.227 -9.918 -7.070 1.00 0.00 H new ATOM 859 N VAL A 53 1.174 -7.623 -5.730 1.00 0.00 N ATOM 860 CA VAL A 53 0.832 -6.463 -4.913 1.00 0.00 C ATOM 861 C VAL A 53 1.958 -5.429 -5.049 1.00 0.00 C ATOM 862 O VAL A 53 1.745 -4.241 -5.399 1.00 0.00 O ATOM 863 CB VAL A 53 0.632 -6.865 -3.424 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.469 -5.649 -2.552 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.583 -7.750 -3.249 1.00 0.00 C ATOM 0 H VAL A 53 1.104 -8.520 -5.249 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.110 -6.037 -5.260 1.00 0.00 H new ATOM 0 HB VAL A 53 1.525 -7.414 -3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.331 -5.960 -1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.359 -5.025 -2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.402 -5.081 -2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.693 -8.012 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.473 -7.217 -3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.459 -8.658 -3.838 1.00 0.00 H new ATOM 875 N LEU A 54 3.176 -5.919 -4.813 1.00 0.00 N ATOM 876 CA LEU A 54 4.373 -5.109 -4.943 1.00 0.00 C ATOM 877 C LEU A 54 4.314 -4.375 -6.265 1.00 0.00 C ATOM 878 O LEU A 54 4.578 -3.177 -6.347 1.00 0.00 O ATOM 879 CB LEU A 54 5.618 -6.008 -4.938 1.00 0.00 C ATOM 880 CG LEU A 54 6.388 -6.126 -3.619 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.798 -6.638 -3.887 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.439 -4.788 -2.887 1.00 0.00 C ATOM 0 H LEU A 54 3.353 -6.882 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 54 4.430 -4.407 -4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.313 -7.009 -5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.305 -5.638 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 54 5.864 -6.836 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.341 -6.720 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.745 -7.618 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.318 -5.943 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.992 -4.904 -1.955 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.937 -4.049 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.425 -4.454 -2.668 1.00 0.00 H new ATOM 894 N ALA A 55 3.950 -5.130 -7.296 1.00 0.00 N ATOM 895 CA ALA A 55 3.835 -4.603 -8.639 1.00 0.00 C ATOM 896 C ALA A 55 2.895 -3.410 -8.695 1.00 0.00 C ATOM 897 O ALA A 55 3.153 -2.448 -9.432 1.00 0.00 O ATOM 898 CB ALA A 55 3.361 -5.693 -9.595 1.00 0.00 C ATOM 0 H ALA A 55 3.728 -6.122 -7.218 1.00 0.00 H new ATOM 0 HA ALA A 55 4.823 -4.261 -8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.279 -5.283 -10.602 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.078 -6.514 -9.595 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.387 -6.062 -9.273 1.00 0.00 H new ATOM 904 N GLU A 56 1.801 -3.438 -7.925 1.00 0.00 N ATOM 905 CA GLU A 56 0.893 -2.315 -7.977 1.00 0.00 C ATOM 906 C GLU A 56 1.545 -1.089 -7.335 1.00 0.00 C ATOM 907 O GLU A 56 1.499 -0.013 -7.923 1.00 0.00 O ATOM 908 CB GLU A 56 -0.495 -2.676 -7.426 1.00 0.00 C ATOM 909 CG GLU A 56 -0.825 -2.120 -6.072 1.00 0.00 C ATOM 910 CD GLU A 56 -2.315 -2.138 -5.790 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.825 -3.190 -5.349 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.973 -1.101 -6.015 1.00 0.00 O ATOM 0 H GLU A 56 1.541 -4.193 -7.291 1.00 0.00 H new ATOM 0 HA GLU A 56 0.700 -2.046 -9.016 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.248 -2.329 -8.134 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.576 -3.762 -7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.306 -2.698 -5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.457 -1.097 -6.002 1.00 0.00 H new ATOM 919 N TRP A 57 2.199 -1.226 -6.165 1.00 0.00 N ATOM 920 CA TRP A 57 2.869 -0.033 -5.583 1.00 0.00 C ATOM 921 C TRP A 57 3.825 0.587 -6.603 1.00 0.00 C ATOM 922 O TRP A 57 3.693 1.756 -6.962 1.00 0.00 O ATOM 923 CB TRP A 57 3.674 -0.346 -4.311 1.00 0.00 C ATOM 924 CG TRP A 57 4.438 0.844 -3.743 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.779 0.903 -3.457 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.902 2.131 -3.365 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.101 2.140 -2.959 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.972 2.906 -2.888 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.627 2.704 -3.393 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.808 4.214 -2.440 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.465 4.004 -2.945 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.554 4.745 -2.473 1.00 0.00 C ATOM 0 H TRP A 57 2.280 -2.089 -5.628 1.00 0.00 H new ATOM 0 HA TRP A 57 2.068 0.656 -5.318 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.993 -0.723 -3.548 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.381 -1.146 -4.531 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.479 0.093 -3.603 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.036 2.441 -2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.781 2.141 -3.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.648 4.789 -2.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.483 4.453 -2.960 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.397 5.757 -2.129 1.00 0.00 H new ATOM 943 N LYS A 58 4.799 -0.209 -7.048 1.00 0.00 N ATOM 944 CA LYS A 58 5.797 0.272 -8.011 1.00 0.00 C ATOM 945 C LYS A 58 5.152 1.058 -9.148 1.00 0.00 C ATOM 946 O LYS A 58 5.553 2.186 -9.435 1.00 0.00 O ATOM 947 CB LYS A 58 6.654 -0.850 -8.566 1.00 0.00 C ATOM 948 CG LYS A 58 5.842 -1.970 -9.108 1.00 0.00 C ATOM 949 CD LYS A 58 6.676 -2.912 -9.962 1.00 0.00 C ATOM 950 CE LYS A 58 6.009 -3.199 -11.299 1.00 0.00 C ATOM 951 NZ LYS A 58 6.843 -4.089 -12.157 1.00 0.00 N ATOM 0 H LYS A 58 4.920 -1.181 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 58 6.452 0.944 -7.457 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.297 -0.457 -9.354 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.308 -1.227 -7.780 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.395 -2.526 -8.284 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.022 -1.569 -9.704 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.659 -2.474 -10.133 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.832 -3.848 -9.425 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.039 -3.665 -11.128 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.824 -2.260 -11.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.354 -4.260 -13.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.760 -3.634 -12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.998 -4.995 -11.670 1.00 0.00 H new ATOM 965 N ARG A 59 4.134 0.479 -9.776 1.00 0.00 N ATOM 966 CA ARG A 59 3.439 1.164 -10.857 1.00 0.00 C ATOM 967 C ARG A 59 2.791 2.450 -10.347 1.00 0.00 C ATOM 968 O ARG A 59 2.617 3.410 -11.095 1.00 0.00 O ATOM 969 CB ARG A 59 2.377 0.251 -11.475 1.00 0.00 C ATOM 970 CG ARG A 59 2.964 -0.834 -12.360 1.00 0.00 C ATOM 971 CD ARG A 59 1.890 -1.541 -13.173 1.00 0.00 C ATOM 972 NE ARG A 59 0.926 -0.601 -13.754 1.00 0.00 N ATOM 973 CZ ARG A 59 0.712 -0.455 -15.061 1.00 0.00 C ATOM 974 NH1 ARG A 59 1.364 -1.204 -15.946 1.00 0.00 N ATOM 975 NH2 ARG A 59 -0.167 0.442 -15.486 1.00 0.00 N ATOM 0 H ARG A 59 3.776 -0.451 -9.558 1.00 0.00 H new ATOM 0 HA ARG A 59 4.170 1.421 -11.624 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.798 -0.214 -10.677 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.685 0.855 -12.062 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.700 -0.395 -13.034 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.491 -1.562 -11.743 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.360 -2.116 -13.971 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.363 -2.251 -12.536 1.00 0.00 H new ATOM 0 HE ARG A 59 0.383 -0.020 -13.115 1.00 0.00 H new ATOM 0 HH11 ARG A 59 2.037 -1.901 -15.627 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.191 -1.082 -16.944 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.675 1.016 -14.814 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.335 0.558 -16.485 1.00 0.00 H new ATOM 989 N ARG A 60 2.433 2.457 -9.065 1.00 0.00 N ATOM 990 CA ARG A 60 1.798 3.614 -8.448 1.00 0.00 C ATOM 991 C ARG A 60 2.808 4.725 -8.182 1.00 0.00 C ATOM 992 O ARG A 60 2.541 5.897 -8.451 1.00 0.00 O ATOM 993 CB ARG A 60 1.083 3.199 -7.157 1.00 0.00 C ATOM 994 CG ARG A 60 -0.421 3.054 -7.330 1.00 0.00 C ATOM 995 CD ARG A 60 -1.202 3.868 -6.307 1.00 0.00 C ATOM 996 NE ARG A 60 -2.477 3.234 -5.978 1.00 0.00 N ATOM 997 CZ ARG A 60 -3.577 3.344 -6.723 1.00 0.00 C ATOM 998 NH1 ARG A 60 -3.587 4.125 -7.797 1.00 0.00 N ATOM 999 NH2 ARG A 60 -4.676 2.681 -6.385 1.00 0.00 N ATOM 0 H ARG A 60 2.574 1.669 -8.433 1.00 0.00 H new ATOM 0 HA ARG A 60 1.057 4.008 -9.143 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.496 2.252 -6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.284 3.939 -6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.701 3.372 -8.334 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.695 2.003 -7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.607 3.983 -5.401 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.383 4.869 -6.698 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.528 2.674 -5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.749 4.646 -8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.432 4.204 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.679 2.088 -5.555 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.518 2.765 -6.955 1.00 0.00 H new