USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 23 HIS : no HD1:sc= -0.195 X(o=-0.19,f=0.0098) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -70:sc= -1.41 USER MOD Single : A 35 ASN : amide:sc= -4.84! C(o=-4.8!,f=-5.1!) USER MOD Single : A 37 LYS NZ :NH3+ -162:sc= -0.0382 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.179 1.280 0.292 1.00 0.00 N ATOM 254 CA LEU A 19 4.104 0.629 1.601 1.00 0.00 C ATOM 255 C LEU A 19 2.986 -0.411 1.648 1.00 0.00 C ATOM 256 O LEU A 19 3.145 -1.476 2.247 1.00 0.00 O ATOM 257 CB LEU A 19 3.891 1.665 2.719 1.00 0.00 C ATOM 258 CG LEU A 19 2.511 2.340 2.764 1.00 0.00 C ATOM 259 CD1 LEU A 19 2.284 2.993 4.117 1.00 0.00 C ATOM 260 CD2 LEU A 19 2.369 3.379 1.662 1.00 0.00 C ATOM 0 HA LEU A 19 5.055 0.121 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.064 1.176 3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 19 4.649 2.441 2.616 1.00 0.00 H new ATOM 0 HG LEU A 19 1.759 1.567 2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.302 3.466 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.334 2.236 4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.053 3.746 4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.382 3.839 1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.134 4.146 1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.488 2.898 0.691 1.00 0.00 H new ATOM 272 N CYS A 20 1.854 -0.088 1.037 1.00 0.00 N ATOM 273 CA CYS A 20 0.696 -0.978 1.025 1.00 0.00 C ATOM 274 C CYS A 20 1.026 -2.342 0.419 1.00 0.00 C ATOM 275 O CYS A 20 0.612 -3.376 0.944 1.00 0.00 O ATOM 276 CB CYS A 20 -0.458 -0.314 0.270 1.00 0.00 C ATOM 277 SG CYS A 20 -1.115 1.171 1.109 1.00 0.00 S ATOM 0 H CYS A 20 1.711 0.790 0.539 1.00 0.00 H new ATOM 0 HA CYS A 20 0.397 -1.155 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.118 -0.038 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.264 -1.037 0.144 1.00 0.00 H new ATOM 282 N ALA A 21 1.779 -2.343 -0.675 1.00 0.00 N ATOM 283 CA ALA A 21 2.162 -3.585 -1.340 1.00 0.00 C ATOM 284 C ALA A 21 2.989 -4.480 -0.424 1.00 0.00 C ATOM 285 O ALA A 21 2.845 -5.699 -0.452 1.00 0.00 O ATOM 286 CB ALA A 21 2.925 -3.285 -2.614 1.00 0.00 C ATOM 0 H ALA A 21 2.137 -1.498 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 21 1.248 -4.123 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.204 -4.220 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.296 -2.701 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.824 -2.718 -2.374 1.00 0.00 H new ATOM 292 N ALA A 22 3.849 -3.871 0.387 1.00 0.00 N ATOM 293 CA ALA A 22 4.695 -4.615 1.314 1.00 0.00 C ATOM 294 C ALA A 22 3.845 -5.462 2.252 1.00 0.00 C ATOM 295 O ALA A 22 4.165 -6.621 2.525 1.00 0.00 O ATOM 296 CB ALA A 22 5.577 -3.665 2.108 1.00 0.00 C ATOM 0 H ALA A 22 3.978 -2.860 0.421 1.00 0.00 H new ATOM 0 HA ALA A 22 5.336 -5.280 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.202 -4.236 2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.211 -3.101 1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.951 -2.976 2.675 1.00 0.00 H new ATOM 302 N HIS A 23 2.748 -4.881 2.720 1.00 0.00 N ATOM 303 CA HIS A 23 1.824 -5.575 3.608 1.00 0.00 C ATOM 304 C HIS A 23 1.218 -6.767 2.873 1.00 0.00 C ATOM 305 O HIS A 23 1.019 -7.838 3.444 1.00 0.00 O ATOM 306 CB HIS A 23 0.729 -4.607 4.078 1.00 0.00 C ATOM 307 CG HIS A 23 -0.131 -5.123 5.196 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.097 -4.356 5.805 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.172 -6.329 5.812 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.695 -5.064 6.743 1.00 0.00 C ATOM 311 NE2 HIS A 23 -1.154 -6.268 6.768 1.00 0.00 N ATOM 0 H HIS A 23 2.475 -3.924 2.497 1.00 0.00 H new ATOM 0 HA HIS A 23 2.357 -5.939 4.486 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.199 -3.678 4.399 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.090 -4.364 3.229 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.453 -7.181 5.591 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.493 -4.717 7.383 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.422 -7.027 7.394 1.00 0.00 H new ATOM 320 N CYS A 24 0.946 -6.564 1.596 1.00 0.00 N ATOM 321 CA CYS A 24 0.381 -7.597 0.745 1.00 0.00 C ATOM 322 C CYS A 24 1.393 -8.720 0.510 1.00 0.00 C ATOM 323 O CYS A 24 1.091 -9.895 0.717 1.00 0.00 O ATOM 324 CB CYS A 24 -0.036 -6.967 -0.579 1.00 0.00 C ATOM 325 SG CYS A 24 -1.179 -5.571 -0.366 1.00 0.00 S ATOM 0 H CYS A 24 1.111 -5.678 1.119 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.489 -8.034 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.853 -6.625 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.508 -7.725 -1.204 1.00 0.00 H new ATOM 330 N ILE A 25 2.597 -8.344 0.090 1.00 0.00 N ATOM 331 CA ILE A 25 3.669 -9.302 -0.174 1.00 0.00 C ATOM 332 C ILE A 25 3.965 -10.150 1.063 1.00 0.00 C ATOM 333 O ILE A 25 4.317 -11.327 0.953 1.00 0.00 O ATOM 334 CB ILE A 25 4.959 -8.583 -0.637 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.688 -7.781 -1.913 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.085 -9.583 -0.869 1.00 0.00 C ATOM 337 CD1 ILE A 25 5.845 -6.899 -2.335 1.00 0.00 C ATOM 0 H ILE A 25 2.858 -7.372 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 25 3.328 -9.958 -0.975 1.00 0.00 H new ATOM 0 HB ILE A 25 5.271 -7.897 0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.455 -8.472 -2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.806 -7.159 -1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.981 -9.053 -1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.295 -10.116 0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.786 -10.296 -1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.580 -6.362 -3.246 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.065 -6.183 -1.543 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.724 -7.516 -2.521 1.00 0.00 H new ATOM 349 N ALA A 26 3.801 -9.548 2.237 1.00 0.00 N ATOM 350 CA ALA A 26 4.032 -10.239 3.500 1.00 0.00 C ATOM 351 C ALA A 26 3.183 -11.503 3.602 1.00 0.00 C ATOM 352 O ALA A 26 3.615 -12.505 4.173 1.00 0.00 O ATOM 353 CB ALA A 26 3.742 -9.311 4.670 1.00 0.00 C ATOM 0 H ALA A 26 3.507 -8.577 2.339 1.00 0.00 H new ATOM 0 HA ALA A 26 5.080 -10.535 3.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.919 -9.840 5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.397 -8.441 4.616 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.703 -8.986 4.627 1.00 0.00 H new ATOM 359 N ARG A 27 1.980 -11.453 3.041 1.00 0.00 N ATOM 360 CA ARG A 27 1.077 -12.596 3.071 1.00 0.00 C ATOM 361 C ARG A 27 1.050 -13.317 1.723 1.00 0.00 C ATOM 362 O ARG A 27 0.033 -13.894 1.335 1.00 0.00 O ATOM 363 CB ARG A 27 -0.330 -12.144 3.450 1.00 0.00 C ATOM 364 CG ARG A 27 -0.394 -11.387 4.763 1.00 0.00 C ATOM 365 CD ARG A 27 -1.811 -10.948 5.072 1.00 0.00 C ATOM 366 NE ARG A 27 -2.700 -12.091 5.303 1.00 0.00 N ATOM 367 CZ ARG A 27 -4.007 -11.991 5.553 1.00 0.00 C ATOM 368 NH1 ARG A 27 -4.599 -10.804 5.568 1.00 0.00 N ATOM 369 NH2 ARG A 27 -4.724 -13.087 5.780 1.00 0.00 N ATOM 0 H ARG A 27 1.608 -10.634 2.560 1.00 0.00 H new ATOM 0 HA ARG A 27 1.445 -13.296 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.725 -11.510 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.978 -13.018 3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.022 -12.019 5.569 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.258 -10.515 4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.808 -10.307 5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.195 -10.351 4.245 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.292 -13.025 5.270 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.055 -9.960 5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.598 -10.735 5.760 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.275 -14.003 5.763 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.723 -13.012 5.971 1.00 0.00 H new ATOM 383 N ARG A 28 2.186 -13.286 1.029 1.00 0.00 N ATOM 384 CA ARG A 28 2.350 -13.941 -0.274 1.00 0.00 C ATOM 385 C ARG A 28 1.413 -13.385 -1.352 1.00 0.00 C ATOM 386 O ARG A 28 1.075 -14.091 -2.306 1.00 0.00 O ATOM 387 CB ARG A 28 2.142 -15.455 -0.152 1.00 0.00 C ATOM 388 CG ARG A 28 3.189 -16.166 0.690 1.00 0.00 C ATOM 389 CD ARG A 28 4.580 -16.043 0.085 1.00 0.00 C ATOM 390 NE ARG A 28 5.544 -16.922 0.747 1.00 0.00 N ATOM 391 CZ ARG A 28 5.564 -18.252 0.610 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.760 -18.848 -0.262 1.00 0.00 N ATOM 393 NH2 ARG A 28 6.416 -18.979 1.319 1.00 0.00 N ATOM 0 H ARG A 28 3.025 -12.804 1.353 1.00 0.00 H new ATOM 0 HA ARG A 28 3.372 -13.729 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.159 -15.641 0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.139 -15.891 -1.151 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.192 -15.747 1.696 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.926 -17.219 0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.537 -16.286 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.919 -15.010 0.162 1.00 0.00 H new ATOM 0 HE ARG A 28 6.245 -16.493 1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.123 -18.291 -0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.779 -19.863 -0.363 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.057 -18.524 1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.431 -19.993 1.214 1.00 0.00 H new ATOM 407 N TYR A 29 1.022 -12.125 -1.236 1.00 0.00 N ATOM 408 CA TYR A 29 0.163 -11.516 -2.247 1.00 0.00 C ATOM 409 C TYR A 29 1.012 -10.991 -3.393 1.00 0.00 C ATOM 410 O TYR A 29 2.228 -10.844 -3.254 1.00 0.00 O ATOM 411 CB TYR A 29 -0.680 -10.373 -1.677 1.00 0.00 C ATOM 412 CG TYR A 29 -1.879 -10.817 -0.870 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.732 -11.349 0.402 1.00 0.00 C ATOM 414 CD2 TYR A 29 -3.162 -10.687 -1.380 1.00 0.00 C ATOM 415 CE1 TYR A 29 -2.829 -11.743 1.141 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.264 -11.076 -0.647 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.092 -11.604 0.612 1.00 0.00 C ATOM 418 OH TYR A 29 -5.189 -11.993 1.345 1.00 0.00 O ATOM 0 H TYR A 29 1.280 -11.509 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.519 -12.288 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.045 -9.750 -1.047 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.024 -9.747 -2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.743 -11.457 0.821 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.301 -10.274 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.697 -12.158 2.129 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.256 -10.967 -1.059 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.004 -11.827 0.827 1.00 0.00 H new ATOM 428 N ARG A 30 0.370 -10.690 -4.508 1.00 0.00 N ATOM 429 CA ARG A 30 1.063 -10.153 -5.668 1.00 0.00 C ATOM 430 C ARG A 30 1.532 -8.737 -5.371 1.00 0.00 C ATOM 431 O ARG A 30 2.666 -8.362 -5.671 1.00 0.00 O ATOM 432 CB ARG A 30 0.138 -10.142 -6.885 1.00 0.00 C ATOM 433 CG ARG A 30 -0.315 -11.520 -7.328 1.00 0.00 C ATOM 434 CD ARG A 30 -1.368 -11.427 -8.420 1.00 0.00 C ATOM 435 NE ARG A 30 -1.685 -12.734 -8.993 1.00 0.00 N ATOM 436 CZ ARG A 30 -0.889 -13.400 -9.831 1.00 0.00 C ATOM 437 NH1 ARG A 30 0.239 -12.852 -10.268 1.00 0.00 N ATOM 438 NH2 ARG A 30 -1.232 -14.609 -10.248 1.00 0.00 N ATOM 0 H ARG A 30 -0.635 -10.809 -4.636 1.00 0.00 H new ATOM 0 HA ARG A 30 1.923 -10.786 -5.887 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.740 -9.538 -6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.651 -9.655 -7.714 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.541 -12.088 -7.692 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.719 -12.065 -6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.275 -10.982 -8.011 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.014 -10.763 -9.208 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.573 -13.165 -8.735 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.502 -11.915 -9.963 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.842 -13.368 -10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.104 -15.030 -9.928 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.624 -15.119 -10.889 1.00 0.00 H new ATOM 452 N GLY A 31 0.639 -7.958 -4.782 1.00 0.00 N ATOM 453 CA GLY A 31 0.949 -6.585 -4.444 1.00 0.00 C ATOM 454 C GLY A 31 -0.148 -5.644 -4.886 1.00 0.00 C ATOM 455 O GLY A 31 -0.748 -5.839 -5.944 1.00 0.00 O ATOM 0 H GLY A 31 -0.304 -8.255 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.092 -6.498 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.889 -6.297 -4.915 1.00 0.00 H new ATOM 459 N GLY A 32 -0.422 -4.633 -4.081 1.00 0.00 N ATOM 460 CA GLY A 32 -1.460 -3.685 -4.416 1.00 0.00 C ATOM 461 C GLY A 32 -1.345 -2.416 -3.607 1.00 0.00 C ATOM 462 O GLY A 32 -1.019 -2.459 -2.419 1.00 0.00 O ATOM 0 H GLY A 32 0.057 -4.451 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.404 -3.445 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.436 -4.139 -4.243 1.00 0.00 H new ATOM 466 N TYR A 33 -1.600 -1.286 -4.244 1.00 0.00 N ATOM 467 CA TYR A 33 -1.518 -0.005 -3.569 1.00 0.00 C ATOM 468 C TYR A 33 -2.840 0.740 -3.655 1.00 0.00 C ATOM 469 O TYR A 33 -3.296 1.324 -2.680 1.00 0.00 O ATOM 470 CB TYR A 33 -0.404 0.852 -4.167 1.00 0.00 C ATOM 471 CG TYR A 33 -0.304 2.222 -3.535 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.123 2.359 -2.166 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.406 3.374 -4.303 1.00 0.00 C ATOM 474 CE1 TYR A 33 -0.045 3.605 -1.580 1.00 0.00 C ATOM 475 CE2 TYR A 33 -0.332 4.625 -3.723 1.00 0.00 C ATOM 476 CZ TYR A 33 -0.152 4.734 -2.361 1.00 0.00 C ATOM 477 OH TYR A 33 -0.083 5.977 -1.775 1.00 0.00 O ATOM 0 H TYR A 33 -1.865 -1.231 -5.227 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.292 -0.198 -2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.548 0.334 -4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.575 0.964 -5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.042 1.476 -1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.545 3.290 -5.371 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.099 3.695 -0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.415 5.512 -4.333 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.175 6.669 -2.463 1.00 0.00 H new ATOM 487 N CYS A 34 -3.452 0.727 -4.820 1.00 0.00 N ATOM 488 CA CYS A 34 -4.715 1.413 -5.003 1.00 0.00 C ATOM 489 C CYS A 34 -5.464 0.808 -6.173 1.00 0.00 C ATOM 490 O CYS A 34 -4.970 0.785 -7.301 1.00 0.00 O ATOM 491 CB CYS A 34 -4.477 2.910 -5.231 1.00 0.00 C ATOM 492 SG CYS A 34 -5.957 3.946 -4.986 1.00 0.00 S ATOM 0 H CYS A 34 -3.099 0.252 -5.651 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.318 1.295 -4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.693 3.249 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.107 3.058 -6.246 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.804 3.726 -5.947 1.00 0.00 H new ATOM 497 N ASN A 35 -6.652 0.298 -5.896 1.00 0.00 N ATOM 498 CA ASN A 35 -7.477 -0.326 -6.922 1.00 0.00 C ATOM 499 C ASN A 35 -8.625 0.601 -7.295 1.00 0.00 C ATOM 500 O ASN A 35 -8.644 1.756 -6.883 1.00 0.00 O ATOM 501 CB ASN A 35 -8.028 -1.667 -6.424 1.00 0.00 C ATOM 502 CG ASN A 35 -6.953 -2.709 -6.147 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.261 -3.826 -5.739 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.690 -2.361 -6.361 1.00 0.00 N ATOM 0 H ASN A 35 -7.070 0.303 -4.966 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.862 -0.509 -7.803 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.600 -1.498 -5.512 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.721 -2.062 -7.166 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.940 -3.030 -6.186 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.469 -1.425 -6.700 1.00 0.00 H new ATOM 511 N GLY A 36 -9.590 0.093 -8.052 1.00 0.00 N ATOM 512 CA GLY A 36 -10.738 0.897 -8.448 1.00 0.00 C ATOM 513 C GLY A 36 -11.511 1.430 -7.255 1.00 0.00 C ATOM 514 O GLY A 36 -12.185 2.458 -7.341 1.00 0.00 O ATOM 0 H GLY A 36 -9.601 -0.865 -8.402 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.399 1.733 -9.060 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.402 0.296 -9.069 1.00 0.00 H new ATOM 518 N LYS A 37 -11.410 0.711 -6.144 1.00 0.00 N ATOM 519 CA LYS A 37 -12.086 1.067 -4.903 1.00 0.00 C ATOM 520 C LYS A 37 -11.355 2.204 -4.168 1.00 0.00 C ATOM 521 O LYS A 37 -11.824 2.678 -3.134 1.00 0.00 O ATOM 522 CB LYS A 37 -12.164 -0.179 -4.009 1.00 0.00 C ATOM 523 CG LYS A 37 -13.043 -0.027 -2.776 1.00 0.00 C ATOM 524 CD LYS A 37 -14.499 0.185 -3.149 1.00 0.00 C ATOM 525 CE LYS A 37 -15.394 0.182 -1.921 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.358 -1.124 -1.211 1.00 0.00 N ATOM 0 H LYS A 37 -10.853 -0.141 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.088 1.425 -5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.538 -1.013 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.156 -0.443 -3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.953 -0.916 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.693 0.816 -2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.606 1.133 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.818 -0.600 -3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.080 0.974 -1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.419 0.405 -2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.182 -1.200 -0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.381 -1.898 -1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.486 -1.190 -0.649 1.00 0.00 H new ATOM 540 N ARG A 38 -10.202 2.624 -4.698 1.00 0.00 N ATOM 541 CA ARG A 38 -9.390 3.689 -4.089 1.00 0.00 C ATOM 542 C ARG A 38 -8.919 3.270 -2.699 1.00 0.00 C ATOM 543 O ARG A 38 -8.921 4.065 -1.755 1.00 0.00 O ATOM 544 CB ARG A 38 -10.151 5.022 -3.994 1.00 0.00 C ATOM 545 CG ARG A 38 -10.395 5.703 -5.330 1.00 0.00 C ATOM 546 CD ARG A 38 -11.663 5.197 -5.994 1.00 0.00 C ATOM 547 NE ARG A 38 -12.868 5.658 -5.306 1.00 0.00 N ATOM 548 CZ ARG A 38 -14.101 5.280 -5.636 1.00 0.00 C ATOM 549 NH1 ARG A 38 -14.286 4.352 -6.565 1.00 0.00 N ATOM 550 NH2 ARG A 38 -15.146 5.816 -5.018 1.00 0.00 N ATOM 0 H ARG A 38 -9.805 2.240 -5.556 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.529 3.842 -4.740 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.111 4.844 -3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.591 5.701 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.467 6.780 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.544 5.528 -5.989 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.687 5.533 -7.031 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.652 4.107 -6.012 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.757 6.307 -4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.483 3.927 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.231 4.064 -6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.004 6.517 -4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.091 5.527 -5.270 1.00 0.00 H new ATOM 564 N VAL A 39 -8.525 2.009 -2.584 1.00 0.00 N ATOM 565 CA VAL A 39 -8.054 1.447 -1.323 1.00 0.00 C ATOM 566 C VAL A 39 -6.862 0.533 -1.585 1.00 0.00 C ATOM 567 O VAL A 39 -6.764 -0.062 -2.665 1.00 0.00 O ATOM 568 CB VAL A 39 -9.173 0.637 -0.609 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.678 0.041 0.702 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.400 1.498 -0.358 1.00 0.00 C ATOM 0 H VAL A 39 -8.522 1.347 -3.360 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.761 2.273 -0.675 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.452 -0.180 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.485 -0.519 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.840 -0.628 0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.354 0.842 1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.165 0.904 0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.128 2.344 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.789 1.864 -1.308 1.00 0.00 H new ATOM 580 N CYS A 40 -5.969 0.429 -0.603 1.00 0.00 N ATOM 581 CA CYS A 40 -4.782 -0.419 -0.701 1.00 0.00 C ATOM 582 C CYS A 40 -5.150 -1.903 -0.630 1.00 0.00 C ATOM 583 O CYS A 40 -4.604 -2.650 0.182 1.00 0.00 O ATOM 584 CB CYS A 40 -3.792 -0.087 0.421 1.00 0.00 C ATOM 585 SG CYS A 40 -2.915 1.499 0.225 1.00 0.00 S ATOM 0 H CYS A 40 -6.047 0.929 0.282 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.318 -0.221 -1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.330 -0.073 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.055 -0.888 0.485 1.00 0.00 H new ATOM 590 N VAL A 41 -6.078 -2.321 -1.481 1.00 0.00 N ATOM 591 CA VAL A 41 -6.517 -3.704 -1.522 1.00 0.00 C ATOM 592 C VAL A 41 -5.375 -4.597 -1.980 1.00 0.00 C ATOM 593 O VAL A 41 -4.749 -4.338 -3.012 1.00 0.00 O ATOM 594 CB VAL A 41 -7.723 -3.887 -2.466 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.191 -5.335 -2.471 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.860 -2.957 -2.072 1.00 0.00 C ATOM 0 H VAL A 41 -6.543 -1.714 -2.156 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.826 -3.985 -0.515 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.405 -3.629 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.042 -5.440 -3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.379 -5.979 -2.810 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.487 -5.625 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.701 -3.102 -2.751 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.174 -3.179 -1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.521 -1.923 -2.131 1.00 0.00 H new ATOM 606 N CYS A 42 -5.097 -5.633 -1.209 1.00 0.00 N ATOM 607 CA CYS A 42 -4.023 -6.544 -1.541 1.00 0.00 C ATOM 608 C CYS A 42 -4.411 -7.473 -2.675 1.00 0.00 C ATOM 609 O CYS A 42 -5.320 -8.298 -2.559 1.00 0.00 O ATOM 610 CB CYS A 42 -3.587 -7.335 -0.313 1.00 0.00 C ATOM 611 SG CYS A 42 -2.606 -6.345 0.850 1.00 0.00 S ATOM 0 H CYS A 42 -5.600 -5.862 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.177 -5.948 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.470 -7.719 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.002 -8.198 -0.631 1.00 0.00 H new ATOM 616 N ARG A 43 -3.698 -7.327 -3.772 1.00 0.00 N ATOM 617 CA ARG A 43 -3.918 -8.136 -4.949 1.00 0.00 C ATOM 618 C ARG A 43 -2.974 -9.320 -4.924 1.00 0.00 C ATOM 619 O ARG A 43 -3.382 -10.421 -5.339 1.00 0.00 O ATOM 620 CB ARG A 43 -3.691 -7.300 -6.207 1.00 0.00 C ATOM 621 CG ARG A 43 -4.643 -6.121 -6.331 1.00 0.00 C ATOM 622 CD ARG A 43 -6.066 -6.585 -6.600 1.00 0.00 C ATOM 623 NE ARG A 43 -6.166 -7.321 -7.859 1.00 0.00 N ATOM 624 CZ ARG A 43 -6.008 -6.770 -9.065 1.00 0.00 C ATOM 625 NH1 ARG A 43 -5.897 -5.449 -9.189 1.00 0.00 N ATOM 626 NH2 ARG A 43 -5.987 -7.538 -10.146 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.832 -9.140 -4.463 1.00 0.00 O ATOM 0 H ARG A 43 -2.949 -6.642 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.946 -8.498 -4.957 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.666 -6.931 -6.208 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.801 -7.939 -7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.618 -5.532 -5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.313 -5.468 -7.138 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.403 -7.219 -5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.731 -5.722 -6.629 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.370 -8.319 -7.813 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.933 -4.854 -8.361 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.776 -5.032 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.092 -8.549 -10.056 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.866 -7.118 -11.068 1.00 0.00 H new