USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 364 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 28 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 32 ASN : amide:sc= -0.0452 K(o=-0.045,f=-1.9!) USER MOD Set 2.1: A 23 SER OG : rot -49:sc= -0.492 USER MOD Set 2.2: A 24 GLN : amide:sc= -3 X(o=-3.5,f=-3.6!) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -0.0408 (180deg=-0.458) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.0619 (180deg=-0.484) USER MOD Single : A 33 THR OG1 : rot -6:sc= 0.12 USER MOD Single : A 34 ASN : amide:sc=-0.00906 K(o=-0.0091,f=-1.1) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.527 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 87:sc= 1.28 USER MOD Single : A 45 SER OG : rot 81:sc= -1.48 USER MOD Single : A 47 ASN : amide:sc= -3.28 K(o=-3.3,f=-4.5!) USER MOD Single : A 49 SER OG : rot -130:sc= -1.35 USER MOD Single : A 50 GLN : amide:sc= -4.75! C(o=-4.8!,f=-10!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -13.2! C(o=-13!,f=-18!) USER MOD Single : A 55 SER OG : rot 22:sc= 0.531 USER MOD Single : A 56 TYR OH : rot -2:sc= 1.27 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.560 6.939 -1.634 1.00 0.00 N ATOM 208 CA ALA A 15 -11.502 7.885 -1.324 1.00 0.00 C ATOM 209 C ALA A 15 -10.520 7.271 -0.349 1.00 0.00 C ATOM 210 O ALA A 15 -9.304 7.416 -0.482 1.00 0.00 O ATOM 211 CB ALA A 15 -12.080 9.173 -0.744 1.00 0.00 C ATOM 0 HA ALA A 15 -10.979 8.128 -2.249 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.270 9.867 -0.519 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.756 9.627 -1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.628 8.946 0.171 1.00 0.00 H new ATOM 217 N ALA A 16 -11.075 6.580 0.635 1.00 0.00 N ATOM 218 CA ALA A 16 -10.274 5.928 1.651 1.00 0.00 C ATOM 219 C ALA A 16 -9.400 4.885 1.012 1.00 0.00 C ATOM 220 O ALA A 16 -8.261 4.674 1.418 1.00 0.00 O ATOM 221 CB ALA A 16 -11.161 5.299 2.724 1.00 0.00 C ATOM 0 H ALA A 16 -12.081 6.458 0.749 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.645 6.675 2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.536 4.816 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.764 6.074 3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.816 4.558 2.266 1.00 0.00 H new ATOM 227 N VAL A 17 -9.957 4.227 0.023 1.00 0.00 N ATOM 228 CA VAL A 17 -9.218 3.174 -0.662 1.00 0.00 C ATOM 229 C VAL A 17 -7.917 3.724 -1.201 1.00 0.00 C ATOM 230 O VAL A 17 -6.850 3.107 -1.080 1.00 0.00 O ATOM 231 CB VAL A 17 -10.031 2.667 -1.873 1.00 0.00 C ATOM 232 CG1 VAL A 17 -9.137 1.787 -2.751 1.00 0.00 C ATOM 233 CG2 VAL A 17 -11.279 1.864 -1.426 1.00 0.00 C ATOM 0 H VAL A 17 -10.901 4.392 -0.326 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.034 2.369 0.050 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.376 3.533 -2.438 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -9.708 1.427 -3.607 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.285 2.370 -3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.780 0.937 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.826 1.523 -2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.965 1.002 -0.837 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -11.924 2.501 -0.821 1.00 0.00 H new ATOM 243 N VAL A 18 -8.033 4.873 -1.824 1.00 0.00 N ATOM 244 CA VAL A 18 -6.884 5.503 -2.439 1.00 0.00 C ATOM 245 C VAL A 18 -5.816 5.880 -1.416 1.00 0.00 C ATOM 246 O VAL A 18 -4.637 5.613 -1.616 1.00 0.00 O ATOM 247 CB VAL A 18 -7.353 6.741 -3.208 1.00 0.00 C ATOM 248 CG1 VAL A 18 -6.148 7.548 -3.696 1.00 0.00 C ATOM 249 CG2 VAL A 18 -8.185 6.288 -4.414 1.00 0.00 C ATOM 0 H VAL A 18 -8.907 5.391 -1.919 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.423 4.789 -3.121 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.954 7.369 -2.551 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.495 8.426 -4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.551 7.865 -2.840 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.538 6.929 -4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.525 7.162 -4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.574 5.660 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.048 5.720 -4.068 1.00 0.00 H new ATOM 259 N LYS A 19 -6.236 6.544 -0.354 1.00 0.00 N ATOM 260 CA LYS A 19 -5.315 7.028 0.676 1.00 0.00 C ATOM 261 C LYS A 19 -4.555 5.961 1.482 1.00 0.00 C ATOM 262 O LYS A 19 -3.371 6.157 1.770 1.00 0.00 O ATOM 263 CB LYS A 19 -6.082 7.937 1.641 1.00 0.00 C ATOM 264 CG LYS A 19 -5.131 8.494 2.706 1.00 0.00 C ATOM 265 CD LYS A 19 -5.903 9.435 3.633 1.00 0.00 C ATOM 266 CE LYS A 19 -4.952 10.009 4.685 1.00 0.00 C ATOM 267 NZ LYS A 19 -4.423 8.904 5.533 1.00 0.00 N ATOM 0 H LYS A 19 -7.216 6.765 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.537 7.555 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.545 8.756 1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.887 7.378 2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.693 7.678 3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.308 9.028 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.354 10.242 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.717 8.897 4.118 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.130 10.534 4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.475 10.738 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.050 9.296 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.188 8.232 5.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.661 8.411 5.025 1.00 0.00 H new ATOM 281 N VAL A 20 -5.196 4.875 1.914 1.00 0.00 N ATOM 282 CA VAL A 20 -4.468 3.926 2.747 1.00 0.00 C ATOM 283 C VAL A 20 -3.536 3.007 1.960 1.00 0.00 C ATOM 284 O VAL A 20 -2.357 2.910 2.281 1.00 0.00 O ATOM 285 CB VAL A 20 -5.453 3.110 3.590 1.00 0.00 C ATOM 286 CG1 VAL A 20 -6.225 4.054 4.514 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.444 2.369 2.685 1.00 0.00 C ATOM 0 H VAL A 20 -6.168 4.639 1.713 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.821 4.513 3.399 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.897 2.380 4.178 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.928 3.479 5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.526 4.574 5.169 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.772 4.783 3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.137 1.794 3.299 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.001 3.091 2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.899 1.695 2.024 1.00 0.00 H new ATOM 297 N VAL A 21 -4.036 2.315 0.954 1.00 0.00 N ATOM 298 CA VAL A 21 -3.152 1.412 0.235 1.00 0.00 C ATOM 299 C VAL A 21 -2.006 2.162 -0.418 1.00 0.00 C ATOM 300 O VAL A 21 -0.877 1.712 -0.358 1.00 0.00 O ATOM 301 CB VAL A 21 -3.887 0.552 -0.777 1.00 0.00 C ATOM 302 CG1 VAL A 21 -2.856 -0.185 -1.645 1.00 0.00 C ATOM 303 CG2 VAL A 21 -4.733 -0.478 -0.022 1.00 0.00 C ATOM 0 H VAL A 21 -5.001 2.353 0.626 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.736 0.734 0.980 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.526 1.172 -1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.373 -0.806 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.231 0.542 -2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.231 -0.814 -1.012 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.268 -1.104 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.084 -1.102 0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.450 0.038 0.616 1.00 0.00 H new ATOM 313 N GLU A 22 -2.278 3.297 -1.037 1.00 0.00 N ATOM 314 CA GLU A 22 -1.209 4.051 -1.677 1.00 0.00 C ATOM 315 C GLU A 22 -0.188 4.578 -0.666 1.00 0.00 C ATOM 316 O GLU A 22 0.977 4.772 -1.014 1.00 0.00 O ATOM 317 CB GLU A 22 -1.779 5.225 -2.467 1.00 0.00 C ATOM 318 CG GLU A 22 -2.531 4.695 -3.690 1.00 0.00 C ATOM 319 CD GLU A 22 -3.219 5.844 -4.412 1.00 0.00 C ATOM 320 OE1 GLU A 22 -3.242 6.934 -3.863 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.713 5.622 -5.505 1.00 0.00 O ATOM 0 H GLU A 22 -3.207 3.712 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.700 3.362 -2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.451 5.809 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.975 5.891 -2.781 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.838 4.193 -4.365 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.268 3.954 -3.382 1.00 0.00 H new ATOM 328 N SER A 23 -0.598 4.793 0.589 1.00 0.00 N ATOM 329 CA SER A 23 0.354 5.279 1.588 1.00 0.00 C ATOM 330 C SER A 23 1.287 4.164 2.058 1.00 0.00 C ATOM 331 O SER A 23 2.509 4.311 2.018 1.00 0.00 O ATOM 332 CB SER A 23 -0.394 5.863 2.787 1.00 0.00 C ATOM 333 OG SER A 23 -1.197 4.851 3.378 1.00 0.00 O ATOM 0 H SER A 23 -1.549 4.644 0.927 1.00 0.00 H new ATOM 0 HA SER A 23 0.959 6.056 1.121 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.315 6.254 3.517 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.017 6.699 2.469 1.00 0.00 H new ATOM 0 HG SER A 23 -1.723 4.403 2.683 1.00 0.00 H new ATOM 339 N GLN A 24 0.711 3.037 2.478 1.00 0.00 N ATOM 340 CA GLN A 24 1.519 1.902 2.919 1.00 0.00 C ATOM 341 C GLN A 24 2.247 1.235 1.754 1.00 0.00 C ATOM 342 O GLN A 24 3.373 0.783 1.907 1.00 0.00 O ATOM 343 CB GLN A 24 0.680 0.875 3.689 1.00 0.00 C ATOM 344 CG GLN A 24 0.387 1.398 5.102 1.00 0.00 C ATOM 345 CD GLN A 24 -0.671 2.493 5.078 1.00 0.00 C ATOM 346 OE1 GLN A 24 -1.761 2.288 4.556 1.00 0.00 O ATOM 347 NE2 GLN A 24 -0.410 3.653 5.616 1.00 0.00 N ATOM 0 H GLN A 24 -0.297 2.887 2.522 1.00 0.00 H new ATOM 0 HA GLN A 24 2.272 2.301 3.599 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.254 0.685 3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.213 -0.074 3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.049 0.576 5.733 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.304 1.785 5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.498 3.821 6.050 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.114 4.391 5.603 1.00 0.00 H new ATOM 356 N ALA A 25 1.578 1.139 0.609 1.00 0.00 N ATOM 357 CA ALA A 25 2.161 0.478 -0.561 1.00 0.00 C ATOM 358 C ALA A 25 3.436 1.182 -0.963 1.00 0.00 C ATOM 359 O ALA A 25 4.435 0.547 -1.284 1.00 0.00 O ATOM 360 CB ALA A 25 1.190 0.499 -1.745 1.00 0.00 C ATOM 0 H ALA A 25 0.638 1.507 0.463 1.00 0.00 H new ATOM 0 HA ALA A 25 2.370 -0.558 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.648 0.002 -2.600 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.272 -0.021 -1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.958 1.531 -2.007 1.00 0.00 H new ATOM 366 N GLU A 26 3.405 2.500 -0.918 1.00 0.00 N ATOM 367 CA GLU A 26 4.584 3.264 -1.262 1.00 0.00 C ATOM 368 C GLU A 26 5.688 2.893 -0.297 1.00 0.00 C ATOM 369 O GLU A 26 6.830 2.666 -0.694 1.00 0.00 O ATOM 370 CB GLU A 26 4.296 4.762 -1.171 1.00 0.00 C ATOM 371 CG GLU A 26 5.553 5.544 -1.553 1.00 0.00 C ATOM 372 CD GLU A 26 5.264 7.041 -1.529 1.00 0.00 C ATOM 373 OE1 GLU A 26 4.139 7.404 -1.230 1.00 0.00 O ATOM 374 OE2 GLU A 26 6.174 7.805 -1.812 1.00 0.00 O ATOM 0 H GLU A 26 2.591 3.054 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 26 4.883 3.038 -2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.474 5.027 -1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.985 5.023 -0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.361 5.310 -0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.889 5.246 -2.546 1.00 0.00 H new ATOM 381 N LEU A 27 5.343 2.856 0.982 1.00 0.00 N ATOM 382 CA LEU A 27 6.317 2.532 2.018 1.00 0.00 C ATOM 383 C LEU A 27 6.831 1.093 1.911 1.00 0.00 C ATOM 384 O LEU A 27 8.013 0.839 2.124 1.00 0.00 O ATOM 385 CB LEU A 27 5.716 2.737 3.408 1.00 0.00 C ATOM 386 CG LEU A 27 6.778 2.420 4.468 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.938 3.416 4.360 1.00 0.00 C ATOM 388 CD2 LEU A 27 6.152 2.508 5.862 1.00 0.00 C ATOM 0 H LEU A 27 4.402 3.045 1.327 1.00 0.00 H new ATOM 0 HA LEU A 27 7.159 3.208 1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.369 3.764 3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.848 2.091 3.541 1.00 0.00 H new ATOM 0 HG LEU A 27 7.158 1.412 4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.688 3.184 5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.387 3.345 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.565 4.428 4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.907 2.283 6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.766 3.514 6.025 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.336 1.790 5.940 1.00 0.00 H new ATOM 400 N TYR A 28 5.948 0.159 1.572 1.00 0.00 N ATOM 401 CA TYR A 28 6.354 -1.222 1.430 1.00 0.00 C ATOM 402 C TYR A 28 7.314 -1.271 0.271 1.00 0.00 C ATOM 403 O TYR A 28 8.335 -1.936 0.310 1.00 0.00 O ATOM 404 CB TYR A 28 5.158 -2.170 1.244 1.00 0.00 C ATOM 405 CG TYR A 28 5.669 -3.590 1.217 1.00 0.00 C ATOM 406 CD1 TYR A 28 5.825 -4.298 2.414 1.00 0.00 C ATOM 407 CD2 TYR A 28 6.003 -4.191 -0.001 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.315 -5.610 2.393 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.491 -5.503 -0.022 1.00 0.00 C ATOM 410 CZ TYR A 28 6.646 -6.213 1.174 1.00 0.00 C ATOM 411 OH TYR A 28 7.128 -7.506 1.152 1.00 0.00 O ATOM 0 H TYR A 28 4.960 0.336 1.394 1.00 0.00 H new ATOM 0 HA TYR A 28 6.838 -1.573 2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.443 -2.041 2.056 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.633 -1.939 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.568 -3.833 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.885 -3.643 -0.924 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.437 -6.156 3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.748 -5.968 -0.962 1.00 0.00 H new ATOM 0 HH TYR A 28 7.307 -7.773 0.226 1.00 0.00 H new ATOM 421 N GLU A 29 6.980 -0.510 -0.752 1.00 0.00 N ATOM 422 CA GLU A 29 7.832 -0.406 -1.912 1.00 0.00 C ATOM 423 C GLU A 29 9.151 0.195 -1.499 1.00 0.00 C ATOM 424 O GLU A 29 10.194 -0.213 -1.986 1.00 0.00 O ATOM 425 CB GLU A 29 7.165 0.429 -2.986 1.00 0.00 C ATOM 426 CG GLU A 29 6.029 -0.408 -3.523 1.00 0.00 C ATOM 427 CD GLU A 29 5.066 0.446 -4.338 1.00 0.00 C ATOM 428 OE1 GLU A 29 5.212 1.657 -4.314 1.00 0.00 O ATOM 429 OE2 GLU A 29 4.196 -0.125 -4.977 1.00 0.00 O ATOM 0 H GLU A 29 6.125 0.044 -0.801 1.00 0.00 H new ATOM 0 HA GLU A 29 8.008 -1.398 -2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.796 1.369 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.871 0.682 -3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.425 -1.211 -4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.495 -0.878 -2.697 1.00 0.00 H new ATOM 436 N LEU A 30 9.137 1.146 -0.573 1.00 0.00 N ATOM 437 CA LEU A 30 10.399 1.683 -0.142 1.00 0.00 C ATOM 438 C LEU A 30 11.179 0.540 0.478 1.00 0.00 C ATOM 439 O LEU A 30 12.342 0.308 0.146 1.00 0.00 O ATOM 440 CB LEU A 30 10.190 2.803 0.883 1.00 0.00 C ATOM 441 CG LEU A 30 11.545 3.331 1.364 1.00 0.00 C ATOM 442 CD1 LEU A 30 12.323 3.921 0.184 1.00 0.00 C ATOM 443 CD2 LEU A 30 11.321 4.417 2.418 1.00 0.00 C ATOM 0 H LEU A 30 8.306 1.538 -0.131 1.00 0.00 H new ATOM 0 HA LEU A 30 10.941 2.113 -0.985 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.612 3.613 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.614 2.430 1.730 1.00 0.00 H new ATOM 0 HG LEU A 30 12.117 2.510 1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.286 4.295 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.485 3.149 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.753 4.740 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.284 4.794 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.746 5.234 1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.773 3.998 3.262 1.00 0.00 H new ATOM 455 N LYS A 31 10.500 -0.207 1.354 1.00 0.00 N ATOM 456 CA LYS A 31 11.121 -1.372 1.979 1.00 0.00 C ATOM 457 C LYS A 31 11.740 -2.252 0.905 1.00 0.00 C ATOM 458 O LYS A 31 12.902 -2.650 0.989 1.00 0.00 O ATOM 459 CB LYS A 31 10.117 -2.172 2.815 1.00 0.00 C ATOM 460 CG LYS A 31 10.830 -3.361 3.462 1.00 0.00 C ATOM 461 CD LYS A 31 9.839 -4.146 4.325 1.00 0.00 C ATOM 462 CE LYS A 31 10.539 -5.368 4.926 1.00 0.00 C ATOM 463 NZ LYS A 31 11.647 -4.918 5.816 1.00 0.00 N ATOM 0 H LYS A 31 9.538 -0.028 1.641 1.00 0.00 H new ATOM 0 HA LYS A 31 11.898 -1.022 2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.677 -1.536 3.583 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.300 -2.523 2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.250 -4.009 2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.662 -3.011 4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.449 -3.510 5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.987 -4.462 3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.825 -5.968 5.491 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.931 -6.003 4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.932 -5.701 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.459 -4.622 5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.324 -4.117 6.395 1.00 0.00 H new ATOM 477 N ASN A 32 10.931 -2.539 -0.119 1.00 0.00 N ATOM 478 CA ASN A 32 11.379 -3.368 -1.243 1.00 0.00 C ATOM 479 C ASN A 32 11.077 -2.668 -2.563 1.00 0.00 C ATOM 480 O ASN A 32 10.017 -2.865 -3.149 1.00 0.00 O ATOM 481 CB ASN A 32 10.672 -4.725 -1.207 1.00 0.00 C ATOM 482 CG ASN A 32 11.190 -5.551 -0.035 1.00 0.00 C ATOM 483 OD1 ASN A 32 12.278 -5.291 0.477 1.00 0.00 O ATOM 484 ND2 ASN A 32 10.471 -6.541 0.423 1.00 0.00 N ATOM 0 H ASN A 32 9.968 -2.212 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 32 12.455 -3.522 -1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.596 -4.581 -1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.843 -5.258 -2.142 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.812 -7.099 1.206 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.569 -6.756 -0.002 1.00 0.00 H new ATOM 491 N THR A 33 11.996 -1.821 -3.005 1.00 0.00 N ATOM 492 CA THR A 33 11.804 -1.060 -4.239 1.00 0.00 C ATOM 493 C THR A 33 11.771 -1.944 -5.483 1.00 0.00 C ATOM 494 O THR A 33 10.996 -1.693 -6.407 1.00 0.00 O ATOM 495 CB THR A 33 12.911 -0.013 -4.384 1.00 0.00 C ATOM 496 OG1 THR A 33 12.864 0.879 -3.279 1.00 0.00 O ATOM 497 CG2 THR A 33 12.711 0.769 -5.683 1.00 0.00 C ATOM 0 H THR A 33 12.881 -1.641 -2.531 1.00 0.00 H new ATOM 0 HA THR A 33 10.831 -0.575 -4.162 1.00 0.00 H new ATOM 0 HB THR A 33 13.881 -0.510 -4.409 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.078 0.678 -2.729 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.500 1.514 -5.784 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.748 0.084 -6.530 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.742 1.268 -5.662 1.00 0.00 H new ATOM 505 N ASN A 34 12.636 -2.947 -5.530 1.00 0.00 N ATOM 506 CA ASN A 34 12.709 -3.818 -6.700 1.00 0.00 C ATOM 507 C ASN A 34 11.369 -4.493 -6.971 1.00 0.00 C ATOM 508 O ASN A 34 10.959 -4.628 -8.124 1.00 0.00 O ATOM 509 CB ASN A 34 13.783 -4.885 -6.485 1.00 0.00 C ATOM 510 CG ASN A 34 14.040 -5.632 -7.790 1.00 0.00 C ATOM 511 OD1 ASN A 34 13.991 -5.039 -8.867 1.00 0.00 O ATOM 512 ND2 ASN A 34 14.312 -6.907 -7.758 1.00 0.00 N ATOM 0 H ASN A 34 13.291 -3.178 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 34 12.965 -3.203 -7.563 1.00 0.00 H new ATOM 0 HB2 ASN A 34 14.704 -4.421 -6.134 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.464 -5.584 -5.712 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.484 -7.414 -8.626 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.352 -7.398 -6.865 1.00 0.00 H new ATOM 519 N GLU A 35 10.690 -4.918 -5.916 1.00 0.00 N ATOM 520 CA GLU A 35 9.398 -5.578 -6.082 1.00 0.00 C ATOM 521 C GLU A 35 8.283 -4.647 -5.659 1.00 0.00 C ATOM 522 O GLU A 35 8.389 -3.982 -4.633 1.00 0.00 O ATOM 523 CB GLU A 35 9.319 -6.817 -5.199 1.00 0.00 C ATOM 524 CG GLU A 35 10.432 -7.797 -5.578 1.00 0.00 C ATOM 525 CD GLU A 35 10.355 -9.039 -4.697 1.00 0.00 C ATOM 526 OE1 GLU A 35 9.512 -9.064 -3.816 1.00 0.00 O ATOM 527 OE2 GLU A 35 11.141 -9.946 -4.917 1.00 0.00 O ATOM 0 H GLU A 35 11.003 -4.822 -4.950 1.00 0.00 H new ATOM 0 HA GLU A 35 9.294 -5.852 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.413 -6.534 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.346 -7.295 -5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.338 -8.079 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.404 -7.318 -5.462 1.00 0.00 H new ATOM 534 N LYS A 36 7.203 -4.598 -6.420 1.00 0.00 N ATOM 535 CA LYS A 36 6.128 -3.734 -6.031 1.00 0.00 C ATOM 536 C LYS A 36 5.193 -4.463 -5.107 1.00 0.00 C ATOM 537 O LYS A 36 4.766 -5.584 -5.380 1.00 0.00 O ATOM 538 CB LYS A 36 5.336 -3.250 -7.231 1.00 0.00 C ATOM 539 CG LYS A 36 6.196 -2.313 -8.080 1.00 0.00 C ATOM 540 CD LYS A 36 5.384 -1.831 -9.280 1.00 0.00 C ATOM 541 CE LYS A 36 6.238 -0.888 -10.130 1.00 0.00 C ATOM 542 NZ LYS A 36 5.447 -0.425 -11.306 1.00 0.00 N ATOM 0 H LYS A 36 7.058 -5.129 -7.279 1.00 0.00 H new ATOM 0 HA LYS A 36 6.569 -2.873 -5.529 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.010 -4.101 -7.830 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.437 -2.731 -6.899 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.525 -1.462 -7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.093 -2.831 -8.418 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.059 -2.682 -9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.484 -1.317 -8.941 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.558 -0.033 -9.534 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.141 -1.399 -10.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.027 0.216 -11.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.163 -1.246 -11.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.598 0.078 -10.977 1.00 0.00 H new ATOM 556 N ALA A 37 4.917 -3.809 -4.000 1.00 0.00 N ATOM 557 CA ALA A 37 4.045 -4.357 -2.982 1.00 0.00 C ATOM 558 C ALA A 37 2.758 -4.881 -3.592 1.00 0.00 C ATOM 559 O ALA A 37 2.541 -4.812 -4.802 1.00 0.00 O ATOM 560 CB ALA A 37 3.686 -3.272 -1.957 1.00 0.00 C ATOM 0 H ALA A 37 5.289 -2.885 -3.780 1.00 0.00 H new ATOM 0 HA ALA A 37 4.576 -5.176 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.030 -3.694 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.596 -2.901 -1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.176 -2.450 -2.460 1.00 0.00 H new ATOM 566 N SER A 38 1.885 -5.377 -2.745 1.00 0.00 N ATOM 567 CA SER A 38 0.608 -5.862 -3.214 1.00 0.00 C ATOM 568 C SER A 38 -0.387 -5.751 -2.087 1.00 0.00 C ATOM 569 O SER A 38 -0.016 -5.469 -0.948 1.00 0.00 O ATOM 570 CB SER A 38 0.708 -7.306 -3.678 1.00 0.00 C ATOM 571 OG SER A 38 0.914 -8.150 -2.558 1.00 0.00 O ATOM 0 H SER A 38 2.033 -5.455 -1.739 1.00 0.00 H new ATOM 0 HA SER A 38 0.286 -5.262 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.203 -7.595 -4.201 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.530 -7.416 -4.385 1.00 0.00 H new ATOM 0 HG SER A 38 0.977 -9.081 -2.857 1.00 0.00 H new ATOM 577 N LEU A 39 -1.643 -5.964 -2.396 1.00 0.00 N ATOM 578 CA LEU A 39 -2.650 -5.865 -1.365 1.00 0.00 C ATOM 579 C LEU A 39 -2.338 -6.903 -0.296 1.00 0.00 C ATOM 580 O LEU A 39 -2.421 -6.631 0.902 1.00 0.00 O ATOM 581 CB LEU A 39 -4.034 -6.121 -1.973 1.00 0.00 C ATOM 582 CG LEU A 39 -4.397 -4.983 -2.949 1.00 0.00 C ATOM 583 CD1 LEU A 39 -5.705 -5.318 -3.678 1.00 0.00 C ATOM 584 CD2 LEU A 39 -4.496 -3.626 -2.200 1.00 0.00 C ATOM 0 H LEU A 39 -1.988 -6.201 -3.326 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.649 -4.869 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.040 -7.077 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.782 -6.186 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.606 -4.887 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.955 -4.510 -4.366 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.583 -6.246 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.507 -5.436 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.753 -2.838 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.267 -3.690 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.538 -3.397 -1.734 1.00 0.00 H new ATOM 596 N SER A 40 -1.956 -8.087 -0.746 1.00 0.00 N ATOM 597 CA SER A 40 -1.609 -9.170 0.161 1.00 0.00 C ATOM 598 C SER A 40 -0.378 -8.834 1.010 1.00 0.00 C ATOM 599 O SER A 40 -0.320 -9.181 2.183 1.00 0.00 O ATOM 600 CB SER A 40 -1.339 -10.445 -0.638 1.00 0.00 C ATOM 601 OG SER A 40 -2.542 -10.871 -1.265 1.00 0.00 O ATOM 0 H SER A 40 -1.878 -8.323 -1.735 1.00 0.00 H new ATOM 0 HA SER A 40 -2.453 -9.318 0.835 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.570 -10.262 -1.388 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.962 -11.227 0.021 1.00 0.00 H new ATOM 0 HG SER A 40 -2.371 -11.687 -1.779 1.00 0.00 H new ATOM 607 N LYS A 41 0.626 -8.197 0.412 1.00 0.00 N ATOM 608 CA LYS A 41 1.846 -7.878 1.155 1.00 0.00 C ATOM 609 C LYS A 41 1.607 -6.899 2.304 1.00 0.00 C ATOM 610 O LYS A 41 2.109 -7.097 3.410 1.00 0.00 O ATOM 611 CB LYS A 41 2.898 -7.329 0.195 1.00 0.00 C ATOM 612 CG LYS A 41 3.401 -8.467 -0.701 1.00 0.00 C ATOM 613 CD LYS A 41 4.440 -7.934 -1.686 1.00 0.00 C ATOM 614 CE LYS A 41 4.940 -9.079 -2.570 1.00 0.00 C ATOM 615 NZ LYS A 41 5.946 -8.557 -3.538 1.00 0.00 N ATOM 0 H LYS A 41 0.623 -7.896 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 41 2.201 -8.803 1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.472 -6.531 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.727 -6.895 0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.838 -9.256 -0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.566 -8.910 -1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.003 -7.149 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.274 -7.487 -1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.384 -9.861 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.105 -9.531 -3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.286 -9.335 -4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.508 -7.826 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.747 -8.146 -3.018 1.00 0.00 H new ATOM 629 N LEU A 42 0.878 -5.833 2.026 1.00 0.00 N ATOM 630 CA LEU A 42 0.633 -4.830 3.034 1.00 0.00 C ATOM 631 C LEU A 42 -0.145 -5.452 4.144 1.00 0.00 C ATOM 632 O LEU A 42 -0.028 -5.074 5.310 1.00 0.00 O ATOM 633 CB LEU A 42 -0.183 -3.644 2.521 1.00 0.00 C ATOM 634 CG LEU A 42 0.598 -2.828 1.499 1.00 0.00 C ATOM 635 CD1 LEU A 42 -0.292 -1.673 1.055 1.00 0.00 C ATOM 636 CD2 LEU A 42 1.888 -2.279 2.127 1.00 0.00 C ATOM 0 H LEU A 42 0.451 -5.645 1.119 1.00 0.00 H new ATOM 0 HA LEU A 42 1.607 -4.460 3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.107 -4.005 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.465 -3.006 3.358 1.00 0.00 H new ATOM 0 HG LEU A 42 0.875 -3.452 0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.238 -1.067 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.205 -2.068 0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.547 -1.058 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.435 -1.698 1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.637 -1.641 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.508 -3.108 2.468 1.00 0.00 H new ATOM 648 N VAL A 43 -1.008 -6.362 3.764 1.00 0.00 N ATOM 649 CA VAL A 43 -1.853 -6.970 4.724 1.00 0.00 C ATOM 650 C VAL A 43 -1.155 -8.076 5.456 1.00 0.00 C ATOM 651 O VAL A 43 -1.466 -8.331 6.620 1.00 0.00 O ATOM 652 CB VAL A 43 -3.112 -7.417 4.047 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.124 -8.930 3.799 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.341 -6.974 4.879 1.00 0.00 C ATOM 0 H VAL A 43 -1.133 -6.686 2.805 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.119 -6.243 5.492 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.158 -6.941 3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.055 -9.211 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.281 -9.201 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.044 -9.455 4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.254 -7.302 4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.288 -7.420 5.872 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.347 -5.888 4.969 1.00 0.00 H new ATOM 664 N SER A 44 -0.181 -8.727 4.818 1.00 0.00 N ATOM 665 CA SER A 44 0.513 -9.738 5.529 1.00 0.00 C ATOM 666 C SER A 44 1.165 -9.017 6.688 1.00 0.00 C ATOM 667 O SER A 44 0.928 -9.324 7.857 1.00 0.00 O ATOM 668 CB SER A 44 1.551 -10.392 4.625 1.00 0.00 C ATOM 669 OG SER A 44 0.891 -11.079 3.572 1.00 0.00 O ATOM 0 H SER A 44 0.117 -8.566 3.856 1.00 0.00 H new ATOM 0 HA SER A 44 -0.142 -10.538 5.875 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.222 -9.636 4.217 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.164 -11.086 5.199 1.00 0.00 H new ATOM 0 HG SER A 44 0.718 -10.458 2.834 1.00 0.00 H new ATOM 675 N SER A 45 1.860 -7.930 6.313 1.00 0.00 N ATOM 676 CA SER A 45 2.429 -6.937 7.248 1.00 0.00 C ATOM 677 C SER A 45 1.383 -6.380 8.248 1.00 0.00 C ATOM 678 O SER A 45 1.691 -5.458 9.004 1.00 0.00 O ATOM 679 CB SER A 45 3.106 -5.796 6.484 1.00 0.00 C ATOM 680 OG SER A 45 2.366 -5.491 5.316 1.00 0.00 O ATOM 0 H SER A 45 2.047 -7.710 5.335 1.00 0.00 H new ATOM 0 HA SER A 45 3.179 -7.462 7.839 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.178 -4.914 7.120 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.124 -6.080 6.216 1.00 0.00 H new ATOM 0 HG SER A 45 1.604 -4.921 5.551 1.00 0.00 H new ATOM 686 N GLY A 46 0.138 -6.884 8.159 1.00 0.00 N ATOM 687 CA GLY A 46 -1.028 -6.414 8.902 1.00 0.00 C ATOM 688 C GLY A 46 -0.984 -4.940 9.290 1.00 0.00 C ATOM 689 O GLY A 46 -1.573 -4.538 10.293 1.00 0.00 O ATOM 0 H GLY A 46 -0.084 -7.663 7.539 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.920 -6.591 8.302 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.130 -7.011 9.808 1.00 0.00 H new ATOM 693 N ASN A 47 -0.354 -4.121 8.444 1.00 0.00 N ATOM 694 CA ASN A 47 -0.337 -2.683 8.676 1.00 0.00 C ATOM 695 C ASN A 47 -1.777 -2.212 8.583 1.00 0.00 C ATOM 696 O ASN A 47 -2.258 -1.387 9.359 1.00 0.00 O ATOM 697 CB ASN A 47 0.510 -1.978 7.602 1.00 0.00 C ATOM 698 CG ASN A 47 0.638 -0.495 7.934 1.00 0.00 C ATOM 699 OD1 ASN A 47 -0.216 0.062 8.623 1.00 0.00 O ATOM 700 ND2 ASN A 47 1.663 0.178 7.488 1.00 0.00 N ATOM 0 H ASN A 47 0.142 -4.426 7.607 1.00 0.00 H new ATOM 0 HA ASN A 47 0.097 -2.451 9.649 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.498 -2.434 7.548 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.048 -2.102 6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.758 1.169 7.710 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.369 -0.287 6.917 1.00 0.00 H new ATOM 707 N ILE A 48 -2.423 -2.776 7.579 1.00 0.00 N ATOM 708 CA ILE A 48 -3.803 -2.488 7.262 1.00 0.00 C ATOM 709 C ILE A 48 -4.625 -3.772 7.303 1.00 0.00 C ATOM 710 O ILE A 48 -4.062 -4.862 7.353 1.00 0.00 O ATOM 711 CB ILE A 48 -3.875 -1.813 5.884 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.976 -2.524 4.847 1.00 0.00 C ATOM 713 CG2 ILE A 48 -3.382 -0.379 6.033 1.00 0.00 C ATOM 714 CD1 ILE A 48 -3.557 -3.883 4.467 1.00 0.00 C ATOM 0 H ILE A 48 -1.994 -3.457 6.953 1.00 0.00 H new ATOM 0 HA ILE A 48 -4.222 -1.805 8.001 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.906 -1.858 5.533 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -2.879 -1.903 3.956 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.974 -2.653 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.424 0.122 5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -4.015 0.151 6.744 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.354 -0.383 6.395 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.908 -4.365 3.736 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -3.630 -4.509 5.356 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -4.549 -3.747 4.037 1.00 0.00 H new ATOM 726 N SER A 49 -5.951 -3.656 7.309 1.00 0.00 N ATOM 727 CA SER A 49 -6.790 -4.830 7.355 1.00 0.00 C ATOM 728 C SER A 49 -6.928 -5.432 5.968 1.00 0.00 C ATOM 729 O SER A 49 -6.575 -4.812 4.972 1.00 0.00 O ATOM 730 CB SER A 49 -8.150 -4.449 7.926 1.00 0.00 C ATOM 731 OG SER A 49 -8.783 -3.541 7.043 1.00 0.00 O ATOM 0 H SER A 49 -6.454 -2.769 7.283 1.00 0.00 H new ATOM 0 HA SER A 49 -6.336 -5.583 7.999 1.00 0.00 H new ATOM 0 HB2 SER A 49 -8.766 -5.339 8.056 1.00 0.00 H new ATOM 0 HB3 SER A 49 -8.032 -3.996 8.910 1.00 0.00 H new ATOM 0 HG SER A 49 -9.103 -2.764 7.547 1.00 0.00 H new ATOM 737 N GLN A 50 -7.440 -6.642 5.906 1.00 0.00 N ATOM 738 CA GLN A 50 -7.611 -7.295 4.633 1.00 0.00 C ATOM 739 C GLN A 50 -8.479 -6.450 3.760 1.00 0.00 C ATOM 740 O GLN A 50 -8.146 -6.274 2.613 1.00 0.00 O ATOM 741 CB GLN A 50 -8.275 -8.653 4.755 1.00 0.00 C ATOM 742 CG GLN A 50 -7.898 -9.484 3.522 1.00 0.00 C ATOM 743 CD GLN A 50 -8.519 -8.937 2.251 1.00 0.00 C ATOM 744 OE1 GLN A 50 -9.635 -8.417 2.267 1.00 0.00 O ATOM 745 NE2 GLN A 50 -7.840 -9.019 1.141 1.00 0.00 N ATOM 0 H GLN A 50 -7.741 -7.186 6.714 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.614 -7.432 4.213 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.949 -9.155 5.666 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.357 -8.542 4.822 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.813 -9.502 3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.221 -10.515 3.668 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.916 -9.452 1.139 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.232 -8.650 0.275 1.00 0.00 H new ATOM 754 N LYS A 51 -9.627 -5.967 4.226 1.00 0.00 N ATOM 755 CA LYS A 51 -10.494 -5.199 3.383 1.00 0.00 C ATOM 756 C LYS A 51 -9.809 -3.983 2.886 1.00 0.00 C ATOM 757 O LYS A 51 -10.132 -3.513 1.829 1.00 0.00 O ATOM 758 CB LYS A 51 -11.709 -4.792 4.197 1.00 0.00 C ATOM 759 CG LYS A 51 -11.295 -3.781 5.277 1.00 0.00 C ATOM 760 CD LYS A 51 -12.515 -3.419 6.127 1.00 0.00 C ATOM 761 CE LYS A 51 -12.107 -2.408 7.201 1.00 0.00 C ATOM 762 NZ LYS A 51 -13.296 -2.054 8.026 1.00 0.00 N ATOM 0 H LYS A 51 -9.964 -6.101 5.179 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.785 -5.802 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.465 -4.353 3.545 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -12.159 -5.670 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.512 -4.204 5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.882 -2.885 4.813 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -13.299 -2.999 5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.926 -4.315 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.325 -2.828 7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.694 -1.513 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.020 -1.367 8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.029 -1.637 7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.670 -2.911 8.481 1.00 0.00 H new ATOM 776 N GLN A 52 -8.815 -3.511 3.605 1.00 0.00 N ATOM 777 CA GLN A 52 -8.052 -2.401 3.113 1.00 0.00 C ATOM 778 C GLN A 52 -7.306 -2.941 1.911 1.00 0.00 C ATOM 779 O GLN A 52 -7.178 -2.295 0.871 1.00 0.00 O ATOM 780 CB GLN A 52 -7.101 -1.900 4.189 1.00 0.00 C ATOM 781 CG GLN A 52 -6.399 -0.610 3.740 1.00 0.00 C ATOM 782 CD GLN A 52 -5.082 -0.958 3.055 1.00 0.00 C ATOM 783 OE1 GLN A 52 -4.844 -2.115 2.720 1.00 0.00 O ATOM 784 NE2 GLN A 52 -4.193 -0.029 2.855 1.00 0.00 N ATOM 0 H GLN A 52 -8.525 -3.874 4.513 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.675 -1.549 2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.652 -1.717 5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.358 -2.666 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.040 -0.054 3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.215 0.034 4.600 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.389 0.933 3.133 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.300 -0.263 2.421 1.00 0.00 H new ATOM 793 N ALA A 53 -6.870 -4.197 2.040 1.00 0.00 N ATOM 794 CA ALA A 53 -6.221 -4.830 0.901 1.00 0.00 C ATOM 795 C ALA A 53 -7.247 -4.940 -0.223 1.00 0.00 C ATOM 796 O ALA A 53 -7.000 -4.518 -1.339 1.00 0.00 O ATOM 797 CB ALA A 53 -5.681 -6.215 1.276 1.00 0.00 C ATOM 0 H ALA A 53 -6.950 -4.769 2.881 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.370 -4.230 0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.201 -6.666 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.954 -6.116 2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.504 -6.849 1.606 1.00 0.00 H new ATOM 803 N ASP A 54 -8.437 -5.451 0.083 1.00 0.00 N ATOM 804 CA ASP A 54 -9.473 -5.532 -0.958 1.00 0.00 C ATOM 805 C ASP A 54 -10.014 -4.161 -1.336 1.00 0.00 C ATOM 806 O ASP A 54 -10.734 -4.032 -2.322 1.00 0.00 O ATOM 807 CB ASP A 54 -10.648 -6.354 -0.478 1.00 0.00 C ATOM 808 CG ASP A 54 -10.289 -7.831 -0.424 1.00 0.00 C ATOM 809 OD1 ASP A 54 -9.288 -8.193 -1.017 1.00 0.00 O ATOM 810 OD2 ASP A 54 -11.026 -8.579 0.194 1.00 0.00 O ATOM 0 H ASP A 54 -8.707 -5.803 1.001 1.00 0.00 H new ATOM 0 HA ASP A 54 -8.996 -5.992 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -10.956 -6.014 0.511 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -11.498 -6.206 -1.145 1.00 0.00 H new ATOM 815 N SER A 55 -9.681 -3.143 -0.559 1.00 0.00 N ATOM 816 CA SER A 55 -10.160 -1.808 -0.848 1.00 0.00 C ATOM 817 C SER A 55 -9.582 -1.353 -2.159 1.00 0.00 C ATOM 818 O SER A 55 -10.271 -0.764 -2.982 1.00 0.00 O ATOM 819 CB SER A 55 -9.788 -0.823 0.271 1.00 0.00 C ATOM 820 OG SER A 55 -10.507 -1.142 1.451 1.00 0.00 O ATOM 0 H SER A 55 -9.087 -3.217 0.267 1.00 0.00 H new ATOM 0 HA SER A 55 -11.248 -1.832 -0.911 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.716 -0.866 0.464 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.015 0.197 -0.040 1.00 0.00 H new ATOM 0 HG SER A 55 -10.791 -2.079 1.418 1.00 0.00 H new ATOM 826 N TYR A 56 -8.313 -1.648 -2.375 1.00 0.00 N ATOM 827 CA TYR A 56 -7.708 -1.238 -3.634 1.00 0.00 C ATOM 828 C TYR A 56 -8.105 -2.209 -4.724 1.00 0.00 C ATOM 829 O TYR A 56 -8.304 -1.813 -5.858 1.00 0.00 O ATOM 830 CB TYR A 56 -6.204 -1.065 -3.536 1.00 0.00 C ATOM 831 CG TYR A 56 -5.833 0.161 -4.344 1.00 0.00 C ATOM 832 CD1 TYR A 56 -5.707 1.396 -3.701 1.00 0.00 C ATOM 833 CD2 TYR A 56 -5.641 0.074 -5.725 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.386 2.543 -4.434 1.00 0.00 C ATOM 835 CE2 TYR A 56 -5.317 1.225 -6.459 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.190 2.457 -5.814 1.00 0.00 C ATOM 837 OH TYR A 56 -4.872 3.588 -6.539 1.00 0.00 O ATOM 0 H TYR A 56 -7.702 -2.147 -1.729 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.091 -0.250 -3.889 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -5.899 -0.946 -2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -5.691 -1.947 -3.920 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.858 1.465 -2.634 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -5.742 -0.877 -6.227 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.290 3.495 -3.933 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -5.165 1.158 -7.526 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.855 4.365 -5.942 1.00 0.00 H new ATOM 847 N LYS A 57 -8.320 -3.460 -4.342 1.00 0.00 N ATOM 848 CA LYS A 57 -8.827 -4.459 -5.291 1.00 0.00 C ATOM 849 C LYS A 57 -10.197 -3.954 -5.779 1.00 0.00 C ATOM 850 O LYS A 57 -10.633 -4.200 -6.895 1.00 0.00 O ATOM 851 CB LYS A 57 -9.016 -5.820 -4.613 1.00 0.00 C ATOM 852 CG LYS A 57 -9.496 -6.841 -5.645 1.00 0.00 C ATOM 853 CD LYS A 57 -9.658 -8.208 -4.975 1.00 0.00 C ATOM 854 CE LYS A 57 -10.143 -9.228 -6.005 1.00 0.00 C ATOM 855 NZ LYS A 57 -10.293 -10.559 -5.354 1.00 0.00 N ATOM 0 H LYS A 57 -8.156 -3.810 -3.398 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.119 -4.586 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.077 -6.150 -4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.741 -5.737 -3.803 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -10.445 -6.520 -6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.781 -6.909 -6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.708 -8.530 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -10.370 -8.139 -4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -11.096 -8.909 -6.428 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -9.434 -9.293 -6.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.623 -11.253 -6.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.375 -10.863 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.986 -10.491 -4.581 1.00 0.00 H new ATOM 869 N ALA A 58 -10.794 -3.184 -4.880 1.00 0.00 N ATOM 870 CA ALA A 58 -12.059 -2.516 -5.122 1.00 0.00 C ATOM 871 C ALA A 58 -11.874 -1.412 -6.175 1.00 0.00 C ATOM 872 O ALA A 58 -12.705 -1.262 -7.075 1.00 0.00 O ATOM 873 CB ALA A 58 -12.638 -1.953 -3.820 1.00 0.00 C ATOM 0 H ALA A 58 -10.407 -3.006 -3.953 1.00 0.00 H new ATOM 0 HA ALA A 58 -12.773 -3.243 -5.507 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -13.586 -1.457 -4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -12.801 -2.766 -3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -11.939 -1.235 -3.392 1.00 0.00 H new ATOM 879 N TYR A 59 -10.745 -0.686 -6.110 1.00 0.00 N ATOM 880 CA TYR A 59 -10.439 0.340 -7.107 1.00 0.00 C ATOM 881 C TYR A 59 -10.086 -0.348 -8.424 1.00 0.00 C ATOM 882 O TYR A 59 -10.503 0.067 -9.505 1.00 0.00 O ATOM 883 CB TYR A 59 -9.271 1.205 -6.626 1.00 0.00 C ATOM 884 CG TYR A 59 -9.085 2.375 -7.560 1.00 0.00 C ATOM 885 CD1 TYR A 59 -9.946 3.475 -7.484 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.047 2.365 -8.498 1.00 0.00 C ATOM 887 CE1 TYR A 59 -9.772 4.564 -8.346 1.00 0.00 C ATOM 888 CE2 TYR A 59 -7.871 3.452 -9.361 1.00 0.00 C ATOM 889 CZ TYR A 59 -8.734 4.552 -9.285 1.00 0.00 C ATOM 890 OH TYR A 59 -8.560 5.625 -10.137 1.00 0.00 O ATOM 0 H TYR A 59 -10.038 -0.793 -5.382 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.304 0.987 -7.254 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.463 1.562 -5.614 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -8.358 0.611 -6.586 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -10.746 3.484 -6.759 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.381 1.517 -8.556 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -10.438 5.412 -8.287 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.070 3.443 -10.085 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.794 5.455 -10.724 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.422 -0.439 -6.990 1.00 0.00 N ATOM 1047 CA VAL A 70 0.429 -1.432 -6.388 1.00 0.00 C ATOM 1048 C VAL A 70 -0.015 -2.767 -6.981 1.00 0.00 C ATOM 1049 O VAL A 70 -1.202 -2.956 -7.238 1.00 0.00 O ATOM 1050 CB VAL A 70 0.331 -1.356 -4.855 1.00 0.00 C ATOM 1051 CG1 VAL A 70 -1.115 -1.421 -4.377 1.00 0.00 C ATOM 1052 CG2 VAL A 70 1.092 -2.513 -4.247 1.00 0.00 C ATOM 0 HA VAL A 70 1.487 -1.281 -6.601 1.00 0.00 H new ATOM 0 HB VAL A 70 0.756 -0.402 -4.542 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.141 -1.364 -3.289 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.675 -0.586 -4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.564 -2.359 -4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.024 -2.462 -3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.663 -3.453 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 70 2.138 -2.459 -4.548 1.00 0.00 H new ATOM 1062 N ALA A 71 0.919 -3.656 -7.300 1.00 0.00 N ATOM 1063 CA ALA A 71 0.530 -4.889 -7.978 1.00 0.00 C ATOM 1064 C ALA A 71 -0.386 -5.765 -7.139 1.00 0.00 C ATOM 1065 O ALA A 71 0.077 -6.501 -6.276 1.00 0.00 O ATOM 1066 CB ALA A 71 1.779 -5.684 -8.355 1.00 0.00 C ATOM 0 H ALA A 71 1.916 -3.555 -7.109 1.00 0.00 H new ATOM 0 HA ALA A 71 -0.027 -4.597 -8.868 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.486 -6.604 -8.861 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.403 -5.087 -9.020 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.340 -5.929 -7.453 1.00 0.00 H new