USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 Set 1.1: A 51 THR OG1 : rot 13:sc= -0.963 USER MOD Set 1.2: A 52 GLN : amide:sc= -0.273 K(o=-1.2,f=-10!) USER MOD Single : A 22 THR OG1 : rot -171:sc= 0.699 USER MOD Single : A 24 GLN : amide:sc= -0.57 X(o=-0.57,f=-0.42) USER MOD Single : A 26 THR OG1 : rot 80:sc= 1.26 USER MOD Single : A 35 MET CE :methyl -162:sc= -0.0154 (180deg=-0.541) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -86:sc= 1.19 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -0.884 F(o=-1.8,f=-0.88) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 110:sc= -2.35! USER MOD Single : A 58 HIS :FLIP no HD1:sc= -1.94 F(o=-2.9!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.801 -9.278 -3.687 1.00 0.00 N ATOM 273 CA THR A 22 -3.914 -9.593 -5.106 1.00 0.00 C ATOM 274 C THR A 22 -3.076 -8.638 -5.949 1.00 0.00 C ATOM 275 O THR A 22 -2.830 -7.499 -5.553 1.00 0.00 O ATOM 276 CB THR A 22 -5.378 -9.529 -5.581 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.868 -8.187 -5.480 1.00 0.00 O ATOM 278 CG2 THR A 22 -6.255 -10.458 -4.755 1.00 0.00 C ATOM 0 HA THR A 22 -3.542 -10.610 -5.235 1.00 0.00 H new ATOM 0 HB THR A 22 -5.414 -9.851 -6.622 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.834 -8.178 -5.644 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.284 -10.396 -5.108 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.897 -11.483 -4.857 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.213 -10.162 -3.707 1.00 0.00 H new ATOM 286 N GLU A 23 -2.641 -9.110 -7.113 1.00 0.00 N ATOM 287 CA GLU A 23 -1.831 -8.296 -8.012 1.00 0.00 C ATOM 288 C GLU A 23 -2.438 -6.907 -8.185 1.00 0.00 C ATOM 289 O GLU A 23 -1.721 -5.910 -8.261 1.00 0.00 O ATOM 290 CB GLU A 23 -1.697 -8.980 -9.374 1.00 0.00 C ATOM 291 CG GLU A 23 -0.534 -8.462 -10.204 1.00 0.00 C ATOM 292 CD GLU A 23 -0.112 -9.435 -11.288 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.983 -10.170 -11.798 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.090 -9.460 -11.626 1.00 0.00 O ATOM 0 H GLU A 23 -2.836 -10.051 -7.455 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.841 -8.188 -7.569 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.575 -10.052 -9.222 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.622 -8.841 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.813 -7.513 -10.662 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.314 -8.263 -9.549 1.00 0.00 H new ATOM 301 N GLN A 24 -3.765 -6.852 -8.248 1.00 0.00 N ATOM 302 CA GLN A 24 -4.469 -5.586 -8.414 1.00 0.00 C ATOM 303 C GLN A 24 -4.478 -4.793 -7.111 1.00 0.00 C ATOM 304 O GLN A 24 -3.817 -3.761 -6.998 1.00 0.00 O ATOM 305 CB GLN A 24 -5.903 -5.834 -8.884 1.00 0.00 C ATOM 306 CG GLN A 24 -6.059 -5.822 -10.396 1.00 0.00 C ATOM 307 CD GLN A 24 -5.530 -4.549 -11.027 1.00 0.00 C ATOM 308 OE1 GLN A 24 -6.186 -3.508 -10.997 1.00 0.00 O ATOM 309 NE2 GLN A 24 -4.337 -4.626 -11.605 1.00 0.00 N ATOM 0 H GLN A 24 -4.373 -7.669 -8.187 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.942 -5.002 -9.169 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.241 -6.797 -8.500 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.554 -5.073 -8.454 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.533 -6.678 -10.819 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.113 -5.938 -10.650 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.827 -5.509 -11.607 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.930 -3.802 -12.047 1.00 0.00 H new ATOM 318 N GLU A 25 -5.231 -5.283 -6.131 1.00 0.00 N ATOM 319 CA GLU A 25 -5.326 -4.618 -4.837 1.00 0.00 C ATOM 320 C GLU A 25 -3.988 -3.998 -4.445 1.00 0.00 C ATOM 321 O GLU A 25 -3.937 -2.892 -3.905 1.00 0.00 O ATOM 322 CB GLU A 25 -5.776 -5.609 -3.762 1.00 0.00 C ATOM 323 CG GLU A 25 -7.278 -5.834 -3.731 1.00 0.00 C ATOM 324 CD GLU A 25 -7.873 -5.987 -5.118 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.940 -4.976 -5.849 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.272 -7.116 -5.471 1.00 0.00 O ATOM 0 H GLU A 25 -5.783 -6.137 -6.209 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.066 -3.822 -4.919 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.278 -6.564 -3.929 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.451 -5.246 -2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.496 -6.727 -3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.757 -4.996 -3.224 1.00 0.00 H new ATOM 333 N THR A 26 -2.905 -4.718 -4.719 1.00 0.00 N ATOM 334 CA THR A 26 -1.567 -4.241 -4.394 1.00 0.00 C ATOM 335 C THR A 26 -1.291 -2.891 -5.046 1.00 0.00 C ATOM 336 O THR A 26 -0.887 -1.938 -4.378 1.00 0.00 O ATOM 337 CB THR A 26 -0.488 -5.244 -4.842 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.742 -6.529 -4.263 1.00 0.00 O ATOM 339 CG2 THR A 26 0.898 -4.766 -4.438 1.00 0.00 C ATOM 0 H THR A 26 -2.929 -5.635 -5.166 1.00 0.00 H new ATOM 0 HA THR A 26 -1.525 -4.134 -3.310 1.00 0.00 H new ATOM 0 HB THR A 26 -0.526 -5.321 -5.929 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.440 -6.987 -4.776 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.643 -5.491 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.101 -3.802 -4.904 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.945 -4.662 -3.354 1.00 0.00 H new ATOM 347 N LEU A 27 -1.512 -2.815 -6.354 1.00 0.00 N ATOM 348 CA LEU A 27 -1.288 -1.579 -7.097 1.00 0.00 C ATOM 349 C LEU A 27 -2.231 -0.479 -6.621 1.00 0.00 C ATOM 350 O LEU A 27 -1.802 0.639 -6.332 1.00 0.00 O ATOM 351 CB LEU A 27 -1.481 -1.820 -8.595 1.00 0.00 C ATOM 352 CG LEU A 27 -0.520 -2.816 -9.245 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.010 -3.204 -10.631 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.884 -2.232 -9.317 1.00 0.00 C ATOM 0 H LEU A 27 -1.846 -3.594 -6.922 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.263 -1.256 -6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.500 -2.170 -8.758 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.386 -0.865 -9.111 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.487 -3.715 -8.630 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.313 -3.913 -11.078 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.995 -3.663 -10.553 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.073 -2.314 -11.257 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.555 -2.954 -9.782 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.868 -1.317 -9.910 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.236 -2.006 -8.311 1.00 0.00 H new ATOM 366 N LEU A 28 -3.516 -0.803 -6.540 1.00 0.00 N ATOM 367 CA LEU A 28 -4.521 0.157 -6.096 1.00 0.00 C ATOM 368 C LEU A 28 -4.041 0.918 -4.865 1.00 0.00 C ATOM 369 O LEU A 28 -4.125 2.146 -4.808 1.00 0.00 O ATOM 370 CB LEU A 28 -5.837 -0.558 -5.787 1.00 0.00 C ATOM 371 CG LEU A 28 -6.652 -1.017 -6.996 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.623 0.071 -7.429 1.00 0.00 C ATOM 373 CD2 LEU A 28 -5.732 -1.401 -8.145 1.00 0.00 C ATOM 0 H LEU A 28 -3.887 -1.723 -6.776 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.684 0.873 -6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.618 -1.429 -5.170 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.457 0.109 -5.188 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.228 -1.897 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.195 -0.273 -8.291 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.304 0.298 -6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.067 0.969 -7.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.330 -1.725 -8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.129 -0.540 -8.432 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.077 -2.214 -7.831 1.00 0.00 H new ATOM 385 N LEU A 29 -3.535 0.183 -3.881 1.00 0.00 N ATOM 386 CA LEU A 29 -3.038 0.788 -2.650 1.00 0.00 C ATOM 387 C LEU A 29 -1.872 1.728 -2.938 1.00 0.00 C ATOM 388 O LEU A 29 -1.825 2.850 -2.433 1.00 0.00 O ATOM 389 CB LEU A 29 -2.602 -0.297 -1.665 1.00 0.00 C ATOM 390 CG LEU A 29 -1.843 0.185 -0.428 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.814 0.598 0.667 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.899 -0.899 0.074 1.00 0.00 C ATOM 0 H LEU A 29 -3.458 -0.834 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.847 1.368 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.489 -0.837 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.973 -1.011 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.249 1.056 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.256 0.938 1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.449 1.407 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.435 -0.254 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.367 -0.539 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.472 -1.789 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.181 -1.147 -0.708 1.00 0.00 H new ATOM 404 N LEU A 30 -0.932 1.263 -3.754 1.00 0.00 N ATOM 405 CA LEU A 30 0.234 2.063 -4.112 1.00 0.00 C ATOM 406 C LEU A 30 -0.183 3.352 -4.812 1.00 0.00 C ATOM 407 O LEU A 30 0.367 4.420 -4.546 1.00 0.00 O ATOM 408 CB LEU A 30 1.171 1.259 -5.016 1.00 0.00 C ATOM 409 CG LEU A 30 2.022 0.194 -4.323 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.657 -0.732 -5.348 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.090 0.845 -3.456 1.00 0.00 C ATOM 0 H LEU A 30 -0.955 0.336 -4.180 1.00 0.00 H new ATOM 0 HA LEU A 30 0.760 2.324 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.572 0.772 -5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.839 1.955 -5.524 1.00 0.00 H new ATOM 0 HG LEU A 30 1.373 -0.400 -3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.259 -1.483 -4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.876 -1.225 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.293 -0.152 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.686 0.072 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.736 1.464 -4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.614 1.466 -2.697 1.00 0.00 H new ATOM 423 N GLU A 31 -1.160 3.244 -5.707 1.00 0.00 N ATOM 424 CA GLU A 31 -1.652 4.402 -6.443 1.00 0.00 C ATOM 425 C GLU A 31 -2.203 5.460 -5.491 1.00 0.00 C ATOM 426 O GLU A 31 -1.723 6.593 -5.460 1.00 0.00 O ATOM 427 CB GLU A 31 -2.737 3.980 -7.436 1.00 0.00 C ATOM 428 CG GLU A 31 -2.234 3.055 -8.532 1.00 0.00 C ATOM 429 CD GLU A 31 -0.957 3.557 -9.177 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.044 4.432 -10.064 1.00 0.00 O ATOM 431 OE2 GLU A 31 0.130 3.074 -8.796 1.00 0.00 O ATOM 0 H GLU A 31 -1.626 2.367 -5.940 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.814 4.833 -6.991 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.541 3.483 -6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.166 4.872 -7.893 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.060 2.063 -8.114 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.005 2.949 -9.295 1.00 0.00 H new ATOM 438 N ALA A 32 -3.213 5.080 -4.715 1.00 0.00 N ATOM 439 CA ALA A 32 -3.828 5.994 -3.760 1.00 0.00 C ATOM 440 C ALA A 32 -2.790 6.565 -2.800 1.00 0.00 C ATOM 441 O ALA A 32 -2.859 7.734 -2.418 1.00 0.00 O ATOM 442 CB ALA A 32 -4.931 5.286 -2.988 1.00 0.00 C ATOM 0 H ALA A 32 -3.622 4.146 -4.729 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.264 6.823 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.382 5.980 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.692 4.932 -3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.510 4.438 -2.448 1.00 0.00 H new ATOM 448 N LEU A 33 -1.830 5.733 -2.411 1.00 0.00 N ATOM 449 CA LEU A 33 -0.777 6.155 -1.494 1.00 0.00 C ATOM 450 C LEU A 33 -0.066 7.400 -2.016 1.00 0.00 C ATOM 451 O LEU A 33 0.656 8.069 -1.278 1.00 0.00 O ATOM 452 CB LEU A 33 0.233 5.025 -1.291 1.00 0.00 C ATOM 453 CG LEU A 33 -0.067 4.053 -0.149 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.980 2.952 -0.096 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.132 4.794 1.179 1.00 0.00 C ATOM 0 H LEU A 33 -1.759 4.762 -2.716 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.239 6.397 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.302 4.455 -2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.213 5.468 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.038 3.594 -0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.750 2.270 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.978 2.402 -1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.964 3.393 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.346 4.087 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.824 5.281 1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.920 5.546 1.138 1.00 0.00 H new ATOM 467 N GLU A 34 -0.279 7.705 -3.293 1.00 0.00 N ATOM 468 CA GLU A 34 0.341 8.870 -3.912 1.00 0.00 C ATOM 469 C GLU A 34 -0.570 10.090 -3.809 1.00 0.00 C ATOM 470 O GLU A 34 -0.101 11.215 -3.635 1.00 0.00 O ATOM 471 CB GLU A 34 0.664 8.584 -5.380 1.00 0.00 C ATOM 472 CG GLU A 34 1.702 7.492 -5.573 1.00 0.00 C ATOM 473 CD GLU A 34 2.119 7.333 -7.023 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.294 6.854 -7.829 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.271 7.688 -7.351 1.00 0.00 O ATOM 0 H GLU A 34 -0.875 7.162 -3.917 1.00 0.00 H new ATOM 0 HA GLU A 34 1.267 9.083 -3.378 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.253 8.298 -5.896 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.021 9.500 -5.850 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.580 7.720 -4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.301 6.546 -5.208 1.00 0.00 H new ATOM 482 N MET A 35 -1.874 9.858 -3.918 1.00 0.00 N ATOM 483 CA MET A 35 -2.851 10.938 -3.837 1.00 0.00 C ATOM 484 C MET A 35 -3.407 11.062 -2.422 1.00 0.00 C ATOM 485 O MET A 35 -3.336 12.126 -1.807 1.00 0.00 O ATOM 486 CB MET A 35 -3.992 10.698 -4.827 1.00 0.00 C ATOM 487 CG MET A 35 -3.540 10.660 -6.278 1.00 0.00 C ATOM 488 SD MET A 35 -4.798 9.985 -7.380 1.00 0.00 S ATOM 489 CE MET A 35 -4.716 8.246 -6.962 1.00 0.00 C ATOM 0 H MET A 35 -2.278 8.933 -4.063 1.00 0.00 H new ATOM 0 HA MET A 35 -2.348 11.870 -4.094 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.482 9.755 -4.583 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.737 11.485 -4.708 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.283 11.669 -6.601 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.634 10.060 -6.357 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.182 7.659 -7.754 1.00 0.00 H new ATOM 0 HE2 MET A 35 -3.674 7.947 -6.854 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.243 8.072 -6.024 1.00 0.00 H new ATOM 499 N TYR A 36 -3.962 9.968 -1.911 1.00 0.00 N ATOM 500 CA TYR A 36 -4.532 9.955 -0.570 1.00 0.00 C ATOM 501 C TYR A 36 -3.539 9.390 0.440 1.00 0.00 C ATOM 502 O TYR A 36 -3.922 8.720 1.399 1.00 0.00 O ATOM 503 CB TYR A 36 -5.822 9.132 -0.549 1.00 0.00 C ATOM 504 CG TYR A 36 -6.622 9.229 -1.828 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.933 10.464 -2.384 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.070 8.087 -2.479 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.665 10.558 -3.552 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.801 8.171 -3.648 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.096 9.408 -4.180 1.00 0.00 C ATOM 510 OH TYR A 36 -8.826 9.497 -5.344 1.00 0.00 O ATOM 0 H TYR A 36 -4.029 9.079 -2.406 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.760 10.984 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.574 8.087 -0.364 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.442 9.465 0.284 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.597 11.366 -1.895 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.843 7.116 -2.064 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.898 11.526 -3.971 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.140 7.273 -4.142 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.051 8.597 -5.659 1.00 0.00 H new ATOM 520 N LYS A 37 -2.258 9.666 0.218 1.00 0.00 N ATOM 521 CA LYS A 37 -1.206 9.188 1.108 1.00 0.00 C ATOM 522 C LYS A 37 -1.682 9.177 2.557 1.00 0.00 C ATOM 523 O LYS A 37 -1.698 8.133 3.208 1.00 0.00 O ATOM 524 CB LYS A 37 0.040 10.066 0.975 1.00 0.00 C ATOM 525 CG LYS A 37 -0.248 11.553 1.088 1.00 0.00 C ATOM 526 CD LYS A 37 0.792 12.380 0.351 1.00 0.00 C ATOM 527 CE LYS A 37 2.003 12.660 1.227 1.00 0.00 C ATOM 528 NZ LYS A 37 1.757 13.783 2.173 1.00 0.00 N ATOM 0 H LYS A 37 -1.923 10.219 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.956 8.167 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.757 9.784 1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.512 9.868 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.237 11.765 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.266 11.842 2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.107 11.852 -0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.348 13.322 0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.260 11.762 1.789 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.860 12.898 0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.606 13.942 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.537 14.647 1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.956 13.546 2.792 1.00 0.00 H new ATOM 542 N ASP A 38 -2.071 10.346 3.055 1.00 0.00 N ATOM 543 CA ASP A 38 -2.550 10.471 4.427 1.00 0.00 C ATOM 544 C ASP A 38 -4.023 10.085 4.525 1.00 0.00 C ATOM 545 O ASP A 38 -4.411 9.294 5.385 1.00 0.00 O ATOM 546 CB ASP A 38 -2.350 11.901 4.931 1.00 0.00 C ATOM 547 CG ASP A 38 -2.977 12.932 4.013 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.695 12.892 2.797 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.749 13.778 4.510 1.00 0.00 O ATOM 0 H ASP A 38 -2.064 11.220 2.529 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.972 9.790 5.052 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.782 11.996 5.927 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.283 12.104 5.025 1.00 0.00 H new ATOM 554 N ASP A 39 -4.837 10.649 3.640 1.00 0.00 N ATOM 555 CA ASP A 39 -6.267 10.363 3.627 1.00 0.00 C ATOM 556 C ASP A 39 -6.523 8.876 3.406 1.00 0.00 C ATOM 557 O ASP A 39 -6.825 8.447 2.292 1.00 0.00 O ATOM 558 CB ASP A 39 -6.962 11.181 2.537 1.00 0.00 C ATOM 559 CG ASP A 39 -7.205 12.617 2.956 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.230 13.397 2.993 1.00 0.00 O ATOM 561 OD2 ASP A 39 -8.369 12.961 3.249 1.00 0.00 O ATOM 0 H ASP A 39 -4.532 11.307 2.923 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.677 10.642 4.598 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.353 11.168 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.914 10.713 2.287 1.00 0.00 H new ATOM 566 N TRP A 40 -6.397 8.094 4.472 1.00 0.00 N ATOM 567 CA TRP A 40 -6.614 6.654 4.393 1.00 0.00 C ATOM 568 C TRP A 40 -8.074 6.339 4.087 1.00 0.00 C ATOM 569 O TRP A 40 -8.372 5.508 3.230 1.00 0.00 O ATOM 570 CB TRP A 40 -6.199 5.983 5.704 1.00 0.00 C ATOM 571 CG TRP A 40 -4.727 6.066 5.973 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.096 6.934 6.819 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.702 5.252 5.393 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.741 6.708 6.799 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.473 5.681 5.933 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.702 4.202 4.472 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.261 5.096 5.580 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.497 3.622 4.122 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.290 4.069 4.676 1.00 0.00 C ATOM 0 H TRP A 40 -6.146 8.433 5.401 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.000 6.263 3.582 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.739 6.448 6.529 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.498 4.935 5.678 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.590 7.687 7.416 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.047 7.222 7.341 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.627 3.849 4.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.330 5.440 6.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.486 2.811 3.409 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.365 3.594 4.384 1.00 0.00 H new ATOM 590 N ASN A 41 -8.980 7.008 4.792 1.00 0.00 N ATOM 591 CA ASN A 41 -10.410 6.798 4.595 1.00 0.00 C ATOM 592 C ASN A 41 -10.726 6.560 3.121 1.00 0.00 C ATOM 593 O ASN A 41 -11.380 5.580 2.765 1.00 0.00 O ATOM 594 CB ASN A 41 -11.199 8.003 5.110 1.00 0.00 C ATOM 595 CG ASN A 41 -12.578 7.619 5.611 1.00 0.00 C ATOM 596 OD1 ASN A 41 -13.503 7.418 4.823 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.722 7.516 6.927 1.00 0.00 N ATOM 0 H ASN A 41 -8.750 7.700 5.505 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.704 5.913 5.159 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.642 8.481 5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.297 8.738 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.627 7.261 7.323 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -11.928 7.692 7.542 1.00 0.00 H new ATOM 604 N LYS A 42 -10.257 7.465 2.268 1.00 0.00 N ATOM 605 CA LYS A 42 -10.487 7.355 0.832 1.00 0.00 C ATOM 606 C LYS A 42 -9.799 6.118 0.264 1.00 0.00 C ATOM 607 O LYS A 42 -10.394 5.361 -0.503 1.00 0.00 O ATOM 608 CB LYS A 42 -9.980 8.608 0.116 1.00 0.00 C ATOM 609 CG LYS A 42 -11.027 9.700 -0.014 1.00 0.00 C ATOM 610 CD LYS A 42 -10.791 10.555 -1.248 1.00 0.00 C ATOM 611 CE LYS A 42 -9.853 11.715 -0.951 1.00 0.00 C ATOM 612 NZ LYS A 42 -9.978 12.802 -1.962 1.00 0.00 N ATOM 0 H LYS A 42 -9.715 8.283 2.547 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.560 7.260 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.121 9.003 0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.630 8.331 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.019 9.250 -0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.009 10.330 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.370 9.940 -2.043 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.743 10.940 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.071 12.114 0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.825 11.354 -0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.323 13.574 -1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.746 12.428 -2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.953 13.164 -1.964 1.00 0.00 H new ATOM 626 N VAL A 43 -8.541 5.917 0.647 1.00 0.00 N ATOM 627 CA VAL A 43 -7.773 4.771 0.178 1.00 0.00 C ATOM 628 C VAL A 43 -8.616 3.501 0.192 1.00 0.00 C ATOM 629 O VAL A 43 -8.726 2.805 -0.818 1.00 0.00 O ATOM 630 CB VAL A 43 -6.515 4.548 1.038 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.803 3.270 0.623 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.582 5.745 0.937 1.00 0.00 C ATOM 0 H VAL A 43 -8.033 6.534 1.281 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.470 4.991 -0.846 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.822 4.442 2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.917 3.130 1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.474 2.421 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.507 3.342 -0.424 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.698 5.570 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.281 5.885 -0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.097 6.639 1.289 1.00 0.00 H new ATOM 642 N SER A 44 -9.212 3.205 1.343 1.00 0.00 N ATOM 643 CA SER A 44 -10.044 2.017 1.490 1.00 0.00 C ATOM 644 C SER A 44 -10.961 1.843 0.283 1.00 0.00 C ATOM 645 O SER A 44 -11.129 0.736 -0.228 1.00 0.00 O ATOM 646 CB SER A 44 -10.877 2.107 2.769 1.00 0.00 C ATOM 647 OG SER A 44 -11.900 3.079 2.644 1.00 0.00 O ATOM 0 H SER A 44 -9.134 3.772 2.187 1.00 0.00 H new ATOM 0 HA SER A 44 -9.387 1.149 1.553 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.319 1.135 2.988 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.231 2.360 3.610 1.00 0.00 H new ATOM 0 HG SER A 44 -11.547 3.959 2.890 1.00 0.00 H new ATOM 653 N GLU A 45 -11.553 2.945 -0.167 1.00 0.00 N ATOM 654 CA GLU A 45 -12.454 2.915 -1.313 1.00 0.00 C ATOM 655 C GLU A 45 -11.688 2.620 -2.599 1.00 0.00 C ATOM 656 O GLU A 45 -12.077 1.752 -3.381 1.00 0.00 O ATOM 657 CB GLU A 45 -13.196 4.247 -1.442 1.00 0.00 C ATOM 658 CG GLU A 45 -14.087 4.565 -0.253 1.00 0.00 C ATOM 659 CD GLU A 45 -14.957 3.392 0.154 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.347 2.606 -0.735 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.248 3.259 1.361 1.00 0.00 O ATOM 0 H GLU A 45 -11.425 3.869 0.245 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.180 2.118 -1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.468 5.049 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.804 4.228 -2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.466 4.863 0.592 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.722 5.416 -0.497 1.00 0.00 H new ATOM 668 N HIS A 46 -10.597 3.349 -2.812 1.00 0.00 N ATOM 669 CA HIS A 46 -9.776 3.167 -4.004 1.00 0.00 C ATOM 670 C HIS A 46 -9.551 1.684 -4.286 1.00 0.00 C ATOM 671 O HIS A 46 -9.828 1.202 -5.385 1.00 0.00 O ATOM 672 CB HIS A 46 -8.432 3.876 -3.836 1.00 0.00 C ATOM 673 CG HIS A 46 -7.827 4.326 -5.130 1.00 0.00 C ATOM 674 ND1 HIS A 46 -6.686 3.948 -5.752 1.00 0.00 N flip ATOM 675 CD2 HIS A 46 -8.406 5.280 -5.940 1.00 0.00 C flip ATOM 676 CE1 HIS A 46 -6.597 4.672 -6.916 1.00 0.00 C flip ATOM 677 NE2 HIS A 46 -7.648 5.468 -7.005 1.00 0.00 N flip ATOM 0 H HIS A 46 -10.261 4.071 -2.175 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.305 3.604 -4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.565 4.741 -3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.736 3.204 -3.333 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -6.017 3.254 -5.418 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.334 5.793 -5.735 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.799 4.602 -7.640 1.00 0.00 H new ATOM 686 N VAL A 47 -9.047 0.966 -3.288 1.00 0.00 N ATOM 687 CA VAL A 47 -8.785 -0.461 -3.428 1.00 0.00 C ATOM 688 C VAL A 47 -10.037 -1.208 -3.874 1.00 0.00 C ATOM 689 O VAL A 47 -10.085 -1.762 -4.972 1.00 0.00 O ATOM 690 CB VAL A 47 -8.278 -1.072 -2.108 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.098 -2.576 -2.250 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.978 -0.409 -1.679 1.00 0.00 C ATOM 0 H VAL A 47 -8.812 1.350 -2.373 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.011 -0.567 -4.188 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.024 -0.891 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.739 -2.990 -1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.053 -3.034 -2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.373 -2.783 -3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.634 -0.853 -0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.222 -0.557 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.145 0.658 -1.534 1.00 0.00 H new ATOM 702 N GLY A 48 -11.051 -1.219 -3.014 1.00 0.00 N ATOM 703 CA GLY A 48 -12.290 -1.901 -3.337 1.00 0.00 C ATOM 704 C GLY A 48 -12.956 -2.504 -2.115 1.00 0.00 C ATOM 705 O GLY A 48 -13.952 -1.977 -1.619 1.00 0.00 O ATOM 0 H GLY A 48 -11.036 -0.768 -2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.975 -1.198 -3.811 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.089 -2.689 -4.063 1.00 0.00 H new ATOM 709 N SER A 49 -12.406 -3.612 -1.630 1.00 0.00 N ATOM 710 CA SER A 49 -12.956 -4.291 -0.462 1.00 0.00 C ATOM 711 C SER A 49 -11.944 -4.312 0.680 1.00 0.00 C ATOM 712 O SER A 49 -11.708 -5.352 1.295 1.00 0.00 O ATOM 713 CB SER A 49 -13.365 -5.720 -0.822 1.00 0.00 C ATOM 714 OG SER A 49 -14.559 -5.731 -1.586 1.00 0.00 O ATOM 0 H SER A 49 -11.580 -4.059 -2.027 1.00 0.00 H new ATOM 0 HA SER A 49 -13.838 -3.740 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 49 -12.565 -6.200 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.507 -6.302 0.089 1.00 0.00 H new ATOM 0 HG SER A 49 -14.799 -6.656 -1.805 1.00 0.00 H new ATOM 720 N ARG A 50 -11.350 -3.156 0.957 1.00 0.00 N ATOM 721 CA ARG A 50 -10.364 -3.041 2.024 1.00 0.00 C ATOM 722 C ARG A 50 -10.699 -1.876 2.952 1.00 0.00 C ATOM 723 O ARG A 50 -11.596 -1.082 2.670 1.00 0.00 O ATOM 724 CB ARG A 50 -8.964 -2.851 1.436 1.00 0.00 C ATOM 725 CG ARG A 50 -8.493 -4.027 0.595 1.00 0.00 C ATOM 726 CD ARG A 50 -8.202 -5.246 1.455 1.00 0.00 C ATOM 727 NE ARG A 50 -8.329 -6.491 0.702 1.00 0.00 N ATOM 728 CZ ARG A 50 -8.034 -7.686 1.202 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.598 -7.797 2.449 1.00 0.00 N ATOM 730 NH2 ARG A 50 -8.176 -8.772 0.454 1.00 0.00 N ATOM 0 H ARG A 50 -11.534 -2.286 0.457 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.386 -3.963 2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.956 -1.950 0.823 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.256 -2.690 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.255 -4.275 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.595 -3.746 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.194 -5.170 1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.887 -5.264 2.302 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.662 -6.440 -0.261 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.488 -6.964 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.372 -8.716 2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.512 -8.690 -0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.949 -9.689 0.838 1.00 0.00 H new ATOM 744 N THR A 51 -9.972 -1.781 4.061 1.00 0.00 N ATOM 745 CA THR A 51 -10.192 -0.715 5.030 1.00 0.00 C ATOM 746 C THR A 51 -8.894 0.018 5.346 1.00 0.00 C ATOM 747 O THR A 51 -7.816 -0.399 4.923 1.00 0.00 O ATOM 748 CB THR A 51 -10.791 -1.263 6.340 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.235 -0.180 7.165 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.768 -2.097 7.095 1.00 0.00 C ATOM 0 H THR A 51 -9.226 -2.430 4.310 1.00 0.00 H new ATOM 0 HA THR A 51 -10.898 -0.018 4.579 1.00 0.00 H new ATOM 0 HB THR A 51 -11.640 -1.899 6.089 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.252 0.647 6.639 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.213 -2.473 8.016 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.454 -2.936 6.475 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.902 -1.480 7.336 1.00 0.00 H new ATOM 758 N GLN A 52 -9.005 1.113 6.091 1.00 0.00 N ATOM 759 CA GLN A 52 -7.838 1.905 6.463 1.00 0.00 C ATOM 760 C GLN A 52 -6.725 1.013 7.004 1.00 0.00 C ATOM 761 O GLN A 52 -5.635 0.950 6.435 1.00 0.00 O ATOM 762 CB GLN A 52 -8.219 2.955 7.508 1.00 0.00 C ATOM 763 CG GLN A 52 -9.296 3.919 7.037 1.00 0.00 C ATOM 764 CD GLN A 52 -10.697 3.392 7.279 1.00 0.00 C ATOM 765 OE1 GLN A 52 -10.882 2.232 7.648 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.694 4.245 7.072 1.00 0.00 N ATOM 0 H GLN A 52 -9.890 1.472 6.449 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.473 2.409 5.568 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.565 2.449 8.410 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.330 3.522 7.782 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.176 4.872 7.553 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.164 4.114 5.973 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.495 5.198 6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.659 3.947 7.219 1.00 0.00 H new ATOM 775 N ASP A 53 -7.007 0.326 8.106 1.00 0.00 N ATOM 776 CA ASP A 53 -6.030 -0.563 8.724 1.00 0.00 C ATOM 777 C ASP A 53 -5.356 -1.442 7.675 1.00 0.00 C ATOM 778 O ASP A 53 -4.174 -1.275 7.378 1.00 0.00 O ATOM 779 CB ASP A 53 -6.703 -1.437 9.784 1.00 0.00 C ATOM 780 CG ASP A 53 -5.820 -2.585 10.233 1.00 0.00 C ATOM 781 OD1 ASP A 53 -4.595 -2.377 10.360 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.355 -3.690 10.458 1.00 0.00 O ATOM 0 H ASP A 53 -7.904 0.368 8.589 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.267 0.051 9.202 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.962 -0.823 10.646 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.636 -1.835 9.384 1.00 0.00 H new ATOM 787 N GLU A 54 -6.117 -2.380 7.118 1.00 0.00 N ATOM 788 CA GLU A 54 -5.591 -3.287 6.104 1.00 0.00 C ATOM 789 C GLU A 54 -4.630 -2.558 5.169 1.00 0.00 C ATOM 790 O GLU A 54 -3.479 -2.966 5.005 1.00 0.00 O ATOM 791 CB GLU A 54 -6.736 -3.903 5.298 1.00 0.00 C ATOM 792 CG GLU A 54 -7.425 -5.058 6.004 1.00 0.00 C ATOM 793 CD GLU A 54 -7.669 -4.781 7.475 1.00 0.00 C ATOM 794 OE1 GLU A 54 -6.682 -4.585 8.214 1.00 0.00 O ATOM 795 OE2 GLU A 54 -8.848 -4.759 7.886 1.00 0.00 O ATOM 0 H GLU A 54 -7.098 -2.531 7.352 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.044 -4.082 6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.473 -3.130 5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.348 -4.252 4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.377 -5.263 5.514 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.815 -5.956 5.904 1.00 0.00 H new ATOM 802 N CYS A 55 -5.110 -1.481 4.559 1.00 0.00 N ATOM 803 CA CYS A 55 -4.295 -0.696 3.639 1.00 0.00 C ATOM 804 C CYS A 55 -2.997 -0.251 4.307 1.00 0.00 C ATOM 805 O CYS A 55 -1.935 -0.256 3.685 1.00 0.00 O ATOM 806 CB CYS A 55 -5.074 0.525 3.148 1.00 0.00 C ATOM 807 SG CYS A 55 -6.249 0.165 1.821 1.00 0.00 S ATOM 0 H CYS A 55 -6.060 -1.131 4.685 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.046 -1.326 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.614 0.961 3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.367 1.278 2.799 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.462 0.272 2.275 1.00 0.00 H new ATOM 813 N ILE A 56 -3.093 0.135 5.575 1.00 0.00 N ATOM 814 CA ILE A 56 -1.927 0.583 6.326 1.00 0.00 C ATOM 815 C ILE A 56 -0.942 -0.560 6.547 1.00 0.00 C ATOM 816 O ILE A 56 0.268 -0.389 6.399 1.00 0.00 O ATOM 817 CB ILE A 56 -2.329 1.172 7.691 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.205 2.411 7.499 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.091 1.513 8.506 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.090 2.716 8.687 1.00 0.00 C ATOM 0 H ILE A 56 -3.965 0.146 6.103 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.448 1.361 5.731 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.905 0.425 8.237 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.565 3.271 7.303 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.830 2.271 6.617 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.392 1.928 9.468 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.502 0.610 8.669 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.491 2.245 7.966 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.683 3.607 8.480 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.755 1.872 8.871 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.471 2.889 9.567 1.00 0.00 H new ATOM 832 N LEU A 57 -1.469 -1.726 6.902 1.00 0.00 N ATOM 833 CA LEU A 57 -0.637 -2.900 7.142 1.00 0.00 C ATOM 834 C LEU A 57 0.070 -3.338 5.864 1.00 0.00 C ATOM 835 O LEU A 57 1.299 -3.369 5.801 1.00 0.00 O ATOM 836 CB LEU A 57 -1.487 -4.050 7.687 1.00 0.00 C ATOM 837 CG LEU A 57 -2.476 -3.686 8.796 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.298 -4.901 9.197 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.740 -3.116 10.000 1.00 0.00 C ATOM 0 H LEU A 57 -2.468 -1.884 7.030 1.00 0.00 H new ATOM 0 HA LEU A 57 0.119 -2.633 7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.045 -4.487 6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.818 -4.823 8.064 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.155 -2.923 8.416 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.996 -4.623 9.987 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.854 -5.266 8.333 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.634 -5.686 9.559 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.459 -2.862 10.779 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.038 -3.857 10.381 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.196 -2.220 9.703 1.00 0.00 H new ATOM 851 N HIS A 58 -0.715 -3.673 4.844 1.00 0.00 N ATOM 852 CA HIS A 58 -0.164 -4.106 3.565 1.00 0.00 C ATOM 853 C HIS A 58 0.974 -3.190 3.126 1.00 0.00 C ATOM 854 O HIS A 58 1.986 -3.650 2.597 1.00 0.00 O ATOM 855 CB HIS A 58 -1.257 -4.129 2.496 1.00 0.00 C ATOM 856 CG HIS A 58 -0.788 -4.644 1.171 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.935 -4.140 -0.077 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.075 -5.815 1.028 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.313 -5.006 -0.942 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 0.198 -6.009 -0.250 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.734 -3.653 4.879 1.00 0.00 H new ATOM 0 HA HIS A 58 0.232 -5.114 3.691 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.083 -4.749 2.846 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.648 -3.120 2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.215 -6.472 1.835 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.251 -4.887 -2.014 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.715 -6.799 -0.637 1.00 0.00 H new ATOM 869 N PHE A 59 0.802 -1.891 3.349 1.00 0.00 N ATOM 870 CA PHE A 59 1.813 -0.910 2.974 1.00 0.00 C ATOM 871 C PHE A 59 3.121 -1.166 3.718 1.00 0.00 C ATOM 872 O PHE A 59 4.178 -1.318 3.105 1.00 0.00 O ATOM 873 CB PHE A 59 1.315 0.506 3.269 1.00 0.00 C ATOM 874 CG PHE A 59 2.421 1.511 3.424 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.160 1.921 2.326 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.721 2.045 4.667 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.178 2.846 2.465 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.737 2.970 4.811 1.00 0.00 C ATOM 879 CZ PHE A 59 4.468 3.370 3.709 1.00 0.00 C ATOM 0 H PHE A 59 -0.029 -1.494 3.788 1.00 0.00 H new ATOM 0 HA PHE A 59 1.998 -1.007 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.655 0.826 2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.719 0.490 4.181 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.938 1.513 1.351 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.154 1.735 5.533 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.746 3.158 1.601 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.960 3.380 5.785 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.264 4.091 3.820 1.00 0.00 H new ATOM 889 N LEU A 60 3.041 -1.213 5.043 1.00 0.00 N ATOM 890 CA LEU A 60 4.217 -1.451 5.873 1.00 0.00 C ATOM 891 C LEU A 60 4.930 -2.733 5.453 1.00 0.00 C ATOM 892 O LEU A 60 6.157 -2.819 5.509 1.00 0.00 O ATOM 893 CB LEU A 60 3.818 -1.535 7.347 1.00 0.00 C ATOM 894 CG LEU A 60 3.127 -0.300 7.927 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.342 -0.665 9.177 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.148 0.786 8.234 1.00 0.00 C ATOM 0 H LEU A 60 2.174 -1.089 5.566 1.00 0.00 H new ATOM 0 HA LEU A 60 4.902 -0.614 5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.156 -2.391 7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.714 -1.735 7.934 1.00 0.00 H new ATOM 0 HG LEU A 60 2.428 0.085 7.184 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.857 0.226 9.575 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.585 -1.409 8.927 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.020 -1.075 9.926 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.639 1.658 8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.871 0.411 8.959 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.666 1.068 7.317 1.00 0.00 H new