USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 634 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 86 HIS : no HD1:sc= -0.0716 X(o=-0.072,f=-0.25) USER MOD Set 1.2: A 91 THR OG1 : rot 170:sc= 0 USER MOD Set 2.1: A 46 ASN : amide:sc= -1.79! K(o=-1.4!,f=-0.46) USER MOD Set 2.2: A 78 SER OG : rot -110:sc= 0.383 USER MOD Single : A 27 GLN : amide:sc= 0.189 X(o=0.19,f=-0.081) USER MOD Single : A 33 HIS : no HD1:sc= -0.78 K(o=-0.78,f=-1.8) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 44 HIS : no HE2:sc= -1.06 X(o=-1.1,f=-1.1) USER MOD Single : A 56 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.55) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00638) USER MOD Single : A 63 LYS NZ :NH3+ 164:sc= -0.067 (180deg=-0.402) USER MOD Single : A 64 LYS NZ :NH3+ -171:sc= -0.0199 (180deg=-0.142) USER MOD Single : A 72 LYS NZ :NH3+ -178:sc= 0.367 (180deg=0.364) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -0.961 K(o=-0.96,f=0) USER MOD Single : A 87 SER OG : rot 37:sc= 0.399 USER MOD Single : A 90 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.028) USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -0.601 K(o=-0.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 328 N LEU A 21 10.384 1.638 -3.895 1.00 11.05 N ATOM 329 CA LEU A 21 9.041 2.052 -4.349 1.00 71.22 C ATOM 330 C LEU A 21 8.152 2.412 -3.146 1.00 55.43 C ATOM 331 O LEU A 21 7.240 3.219 -3.285 1.00 53.40 O ATOM 332 CB LEU A 21 8.377 0.963 -5.273 1.00 43.23 C ATOM 333 CG LEU A 21 8.256 -0.526 -4.744 1.00 2.15 C ATOM 334 CD1 LEU A 21 7.136 -0.731 -3.687 1.00 63.21 C ATOM 335 CD2 LEU A 21 8.078 -1.525 -5.923 1.00 32.32 C ATOM 0 HA LEU A 21 9.150 2.948 -4.960 1.00 71.22 H new ATOM 0 HB2 LEU A 21 7.372 1.308 -5.517 1.00 43.23 H new ATOM 0 HB3 LEU A 21 8.940 0.936 -6.206 1.00 43.23 H new ATOM 0 HG LEU A 21 9.197 -0.731 -4.234 1.00 2.15 H new ATOM 0 HD11 LEU A 21 7.117 -1.775 -3.375 1.00 63.21 H new ATOM 0 HD12 LEU A 21 7.332 -0.097 -2.822 1.00 63.21 H new ATOM 0 HD13 LEU A 21 6.172 -0.465 -4.122 1.00 63.21 H new ATOM 0 HD21 LEU A 21 7.998 -2.539 -5.532 1.00 32.32 H new ATOM 0 HD22 LEU A 21 7.172 -1.277 -6.477 1.00 32.32 H new ATOM 0 HD23 LEU A 21 8.939 -1.460 -6.588 1.00 32.32 H new ATOM 347 N LEU A 22 8.470 1.829 -1.956 1.00 12.14 N ATOM 348 CA LEU A 22 7.782 2.125 -0.676 1.00 14.01 C ATOM 349 C LEU A 22 7.687 3.645 -0.437 1.00 42.35 C ATOM 350 O LEU A 22 6.626 4.146 -0.076 1.00 53.53 O ATOM 351 CB LEU A 22 8.504 1.460 0.530 1.00 43.21 C ATOM 352 CG LEU A 22 8.603 -0.094 0.518 1.00 71.52 C ATOM 353 CD1 LEU A 22 9.382 -0.585 1.756 1.00 30.23 C ATOM 354 CD2 LEU A 22 7.203 -0.752 0.412 1.00 32.35 C ATOM 0 H LEU A 22 9.215 1.138 -1.863 1.00 12.14 H new ATOM 0 HA LEU A 22 6.777 1.709 -0.754 1.00 14.01 H new ATOM 0 HB2 LEU A 22 9.515 1.865 0.586 1.00 43.21 H new ATOM 0 HB3 LEU A 22 7.989 1.761 1.442 1.00 43.21 H new ATOM 0 HG LEU A 22 9.156 -0.400 -0.370 1.00 71.52 H new ATOM 0 HD11 LEU A 22 9.445 -1.673 1.738 1.00 30.23 H new ATOM 0 HD12 LEU A 22 10.387 -0.163 1.745 1.00 30.23 H new ATOM 0 HD13 LEU A 22 8.865 -0.267 2.661 1.00 30.23 H new ATOM 0 HD21 LEU A 22 7.310 -1.837 0.406 1.00 32.35 H new ATOM 0 HD22 LEU A 22 6.594 -0.452 1.265 1.00 32.35 H new ATOM 0 HD23 LEU A 22 6.719 -0.430 -0.510 1.00 32.35 H new ATOM 366 N GLU A 23 8.799 4.354 -0.732 1.00 64.21 N ATOM 367 CA GLU A 23 8.895 5.822 -0.611 1.00 62.01 C ATOM 368 C GLU A 23 7.797 6.521 -1.450 1.00 71.51 C ATOM 369 O GLU A 23 7.106 7.431 -0.975 1.00 2.13 O ATOM 370 CB GLU A 23 10.309 6.284 -1.065 1.00 12.13 C ATOM 371 CG GLU A 23 10.588 7.796 -0.924 1.00 4.03 C ATOM 372 CD GLU A 23 10.534 8.282 0.532 1.00 40.33 C ATOM 373 OE1 GLU A 23 11.519 8.105 1.270 1.00 33.13 O ATOM 374 OE2 GLU A 23 9.512 8.835 0.946 1.00 64.31 O ATOM 0 H GLU A 23 9.660 3.919 -1.063 1.00 64.21 H new ATOM 0 HA GLU A 23 8.741 6.102 0.431 1.00 62.01 H new ATOM 0 HB2 GLU A 23 11.054 5.739 -0.486 1.00 12.13 H new ATOM 0 HB3 GLU A 23 10.447 6.002 -2.109 1.00 12.13 H new ATOM 0 HG2 GLU A 23 11.571 8.019 -1.340 1.00 4.03 H new ATOM 0 HG3 GLU A 23 9.859 8.351 -1.514 1.00 4.03 H new ATOM 381 N ARG A 24 7.622 6.020 -2.681 1.00 24.10 N ATOM 382 CA ARG A 24 6.603 6.501 -3.625 1.00 64.10 C ATOM 383 C ARG A 24 5.180 6.176 -3.127 1.00 33.33 C ATOM 384 O ARG A 24 4.245 6.966 -3.340 1.00 71.43 O ATOM 385 CB ARG A 24 6.846 5.865 -5.024 1.00 15.44 C ATOM 386 CG ARG A 24 8.156 6.310 -5.708 1.00 53.01 C ATOM 387 CD ARG A 24 8.169 7.816 -6.007 1.00 52.53 C ATOM 388 NE ARG A 24 7.013 8.198 -6.841 1.00 52.43 N ATOM 389 CZ ARG A 24 6.292 9.333 -6.713 1.00 34.22 C ATOM 390 NH1 ARG A 24 6.594 10.243 -5.783 1.00 43.21 N ATOM 391 NH2 ARG A 24 5.251 9.545 -7.511 1.00 71.30 N ATOM 0 H ARG A 24 8.191 5.260 -3.054 1.00 24.10 H new ATOM 0 HA ARG A 24 6.687 7.585 -3.700 1.00 64.10 H new ATOM 0 HB2 ARG A 24 6.855 4.780 -4.920 1.00 15.44 H new ATOM 0 HB3 ARG A 24 6.008 6.116 -5.674 1.00 15.44 H new ATOM 0 HG2 ARG A 24 9.002 6.061 -5.067 1.00 53.01 H new ATOM 0 HG3 ARG A 24 8.286 5.755 -6.637 1.00 53.01 H new ATOM 0 HD2 ARG A 24 8.149 8.376 -5.072 1.00 52.53 H new ATOM 0 HD3 ARG A 24 9.095 8.081 -6.518 1.00 52.53 H new ATOM 0 HE ARG A 24 6.735 7.549 -7.577 1.00 52.43 H new ATOM 0 HH11 ARG A 24 7.381 10.087 -5.154 1.00 43.21 H new ATOM 0 HH12 ARG A 24 6.037 11.094 -5.702 1.00 43.21 H new ATOM 0 HH21 ARG A 24 5.000 8.852 -8.216 1.00 71.30 H new ATOM 0 HH22 ARG A 24 4.703 10.400 -7.418 1.00 71.30 H new ATOM 405 N LEU A 25 5.027 5.028 -2.435 1.00 61.01 N ATOM 406 CA LEU A 25 3.717 4.583 -1.919 1.00 2.14 C ATOM 407 C LEU A 25 3.358 5.388 -0.658 1.00 54.05 C ATOM 408 O LEU A 25 2.182 5.665 -0.415 1.00 44.13 O ATOM 409 CB LEU A 25 3.686 3.036 -1.661 1.00 55.25 C ATOM 410 CG LEU A 25 3.391 2.118 -2.906 1.00 44.35 C ATOM 411 CD1 LEU A 25 4.411 2.299 -4.047 1.00 24.22 C ATOM 412 CD2 LEU A 25 3.280 0.637 -2.482 1.00 14.30 C ATOM 0 H LEU A 25 5.795 4.392 -2.221 1.00 61.01 H new ATOM 0 HA LEU A 25 2.959 4.776 -2.678 1.00 2.14 H new ATOM 0 HB2 LEU A 25 4.648 2.742 -1.241 1.00 55.25 H new ATOM 0 HB3 LEU A 25 2.931 2.833 -0.902 1.00 55.25 H new ATOM 0 HG LEU A 25 2.429 2.438 -3.308 1.00 44.35 H new ATOM 0 HD11 LEU A 25 4.152 1.639 -4.875 1.00 24.22 H new ATOM 0 HD12 LEU A 25 4.394 3.334 -4.389 1.00 24.22 H new ATOM 0 HD13 LEU A 25 5.409 2.053 -3.685 1.00 24.22 H new ATOM 0 HD21 LEU A 25 3.076 0.022 -3.358 1.00 14.30 H new ATOM 0 HD22 LEU A 25 4.217 0.318 -2.025 1.00 14.30 H new ATOM 0 HD23 LEU A 25 2.469 0.524 -1.763 1.00 14.30 H new ATOM 424 N ARG A 26 4.400 5.807 0.098 1.00 54.22 N ATOM 425 CA ARG A 26 4.271 6.688 1.274 1.00 5.34 C ATOM 426 C ARG A 26 3.602 7.996 0.860 1.00 40.41 C ATOM 427 O ARG A 26 2.582 8.384 1.437 1.00 4.25 O ATOM 428 CB ARG A 26 5.680 6.998 1.869 1.00 53.51 C ATOM 429 CG ARG A 26 5.717 8.137 2.919 1.00 43.40 C ATOM 430 CD ARG A 26 7.139 8.655 3.211 1.00 22.32 C ATOM 431 NE ARG A 26 7.134 10.000 3.820 1.00 71.13 N ATOM 432 CZ ARG A 26 8.178 10.852 3.821 1.00 54.43 C ATOM 433 NH1 ARG A 26 9.336 10.531 3.245 1.00 45.13 N ATOM 434 NH2 ARG A 26 8.051 12.041 4.388 1.00 2.11 N ATOM 0 H ARG A 26 5.364 5.537 -0.097 1.00 54.22 H new ATOM 0 HA ARG A 26 3.665 6.185 2.028 1.00 5.34 H new ATOM 0 HB2 ARG A 26 6.071 6.090 2.328 1.00 53.51 H new ATOM 0 HB3 ARG A 26 6.353 7.257 1.052 1.00 53.51 H new ATOM 0 HG2 ARG A 26 5.102 8.965 2.567 1.00 43.40 H new ATOM 0 HG3 ARG A 26 5.271 7.780 3.847 1.00 43.40 H new ATOM 0 HD2 ARG A 26 7.646 7.959 3.879 1.00 22.32 H new ATOM 0 HD3 ARG A 26 7.711 8.681 2.283 1.00 22.32 H new ATOM 0 HE ARG A 26 6.274 10.308 4.275 1.00 71.13 H new ATOM 0 HH11 ARG A 26 9.446 9.624 2.791 1.00 45.13 H new ATOM 0 HH12 ARG A 26 10.113 11.192 3.258 1.00 45.13 H new ATOM 0 HH21 ARG A 26 7.167 12.308 4.821 1.00 2.11 H new ATOM 0 HH22 ARG A 26 8.837 12.691 4.392 1.00 2.11 H new ATOM 448 N GLN A 27 4.194 8.636 -0.178 1.00 2.22 N ATOM 449 CA GLN A 27 3.712 9.916 -0.733 1.00 11.13 C ATOM 450 C GLN A 27 2.214 9.830 -1.096 1.00 1.43 C ATOM 451 O GLN A 27 1.417 10.733 -0.776 1.00 54.13 O ATOM 452 CB GLN A 27 4.538 10.308 -1.995 1.00 73.14 C ATOM 453 CG GLN A 27 6.068 10.313 -1.796 1.00 10.21 C ATOM 454 CD GLN A 27 6.555 11.215 -0.651 1.00 14.22 C ATOM 455 OE1 GLN A 27 5.983 12.274 -0.374 1.00 34.44 O ATOM 456 NE2 GLN A 27 7.611 10.799 0.033 1.00 70.42 N ATOM 0 H GLN A 27 5.021 8.274 -0.652 1.00 2.22 H new ATOM 0 HA GLN A 27 3.842 10.683 0.031 1.00 11.13 H new ATOM 0 HB2 GLN A 27 4.294 9.615 -2.800 1.00 73.14 H new ATOM 0 HB3 GLN A 27 4.226 11.300 -2.322 1.00 73.14 H new ATOM 0 HG2 GLN A 27 6.401 9.293 -1.606 1.00 10.21 H new ATOM 0 HG3 GLN A 27 6.542 10.635 -2.723 1.00 10.21 H new ATOM 0 HE21 GLN A 27 8.066 9.921 -0.215 1.00 70.42 H new ATOM 0 HE22 GLN A 27 7.969 11.357 0.808 1.00 70.42 H new ATOM 465 N LEU A 28 1.857 8.697 -1.730 1.00 43.14 N ATOM 466 CA LEU A 28 0.489 8.391 -2.157 1.00 64.20 C ATOM 467 C LEU A 28 -0.469 8.321 -0.944 1.00 2.30 C ATOM 468 O LEU A 28 -1.514 8.982 -0.939 1.00 33.42 O ATOM 469 CB LEU A 28 0.487 7.051 -2.948 1.00 1.03 C ATOM 470 CG LEU A 28 -0.878 6.619 -3.561 1.00 31.54 C ATOM 471 CD1 LEU A 28 -1.415 7.684 -4.539 1.00 25.13 C ATOM 472 CD2 LEU A 28 -0.777 5.227 -4.222 1.00 11.41 C ATOM 0 H LEU A 28 2.525 7.961 -1.961 1.00 43.14 H new ATOM 0 HA LEU A 28 0.130 9.190 -2.806 1.00 64.20 H new ATOM 0 HB2 LEU A 28 1.216 7.128 -3.754 1.00 1.03 H new ATOM 0 HB3 LEU A 28 0.830 6.259 -2.282 1.00 1.03 H new ATOM 0 HG LEU A 28 -1.600 6.538 -2.748 1.00 31.54 H new ATOM 0 HD11 LEU A 28 -2.369 7.353 -4.950 1.00 25.13 H new ATOM 0 HD12 LEU A 28 -1.556 8.626 -4.009 1.00 25.13 H new ATOM 0 HD13 LEU A 28 -0.701 7.827 -5.350 1.00 25.13 H new ATOM 0 HD21 LEU A 28 -1.745 4.952 -4.641 1.00 11.41 H new ATOM 0 HD22 LEU A 28 -0.032 5.255 -5.017 1.00 11.41 H new ATOM 0 HD23 LEU A 28 -0.483 4.490 -3.475 1.00 11.41 H new ATOM 484 N PHE A 29 -0.069 7.561 0.099 1.00 65.04 N ATOM 485 CA PHE A 29 -0.889 7.362 1.321 1.00 0.14 C ATOM 486 C PHE A 29 -1.117 8.689 2.082 1.00 3.41 C ATOM 487 O PHE A 29 -2.221 8.943 2.584 1.00 40.33 O ATOM 488 CB PHE A 29 -0.234 6.311 2.272 1.00 32.55 C ATOM 489 CG PHE A 29 -0.139 4.881 1.722 1.00 13.24 C ATOM 490 CD1 PHE A 29 -1.192 4.315 1.003 1.00 44.01 C ATOM 491 CD2 PHE A 29 1.005 4.099 1.928 1.00 71.13 C ATOM 492 CE1 PHE A 29 -1.103 3.024 0.509 1.00 31.21 C ATOM 493 CE2 PHE A 29 1.086 2.808 1.430 1.00 41.31 C ATOM 494 CZ PHE A 29 0.035 2.274 0.723 1.00 4.30 C ATOM 0 H PHE A 29 0.825 7.070 0.121 1.00 65.04 H new ATOM 0 HA PHE A 29 -1.859 6.987 0.994 1.00 0.14 H new ATOM 0 HB2 PHE A 29 0.771 6.652 2.522 1.00 32.55 H new ATOM 0 HB3 PHE A 29 -0.803 6.286 3.202 1.00 32.55 H new ATOM 0 HD1 PHE A 29 -2.089 4.891 0.829 1.00 44.01 H new ATOM 0 HD2 PHE A 29 1.836 4.508 2.483 1.00 71.13 H new ATOM 0 HE1 PHE A 29 -1.928 2.603 -0.046 1.00 31.21 H new ATOM 0 HE2 PHE A 29 1.977 2.221 1.598 1.00 41.31 H new ATOM 0 HZ PHE A 29 0.100 1.268 0.335 1.00 4.30 H new ATOM 504 N GLU A 30 -0.066 9.530 2.136 1.00 44.14 N ATOM 505 CA GLU A 30 -0.101 10.835 2.833 1.00 22.22 C ATOM 506 C GLU A 30 -1.022 11.830 2.103 1.00 51.20 C ATOM 507 O GLU A 30 -1.666 12.674 2.736 1.00 35.23 O ATOM 508 CB GLU A 30 1.328 11.425 2.963 1.00 22.23 C ATOM 509 CG GLU A 30 2.318 10.548 3.763 1.00 44.22 C ATOM 510 CD GLU A 30 3.746 11.119 3.805 1.00 41.31 C ATOM 511 OE1 GLU A 30 4.256 11.436 4.902 1.00 32.43 O ATOM 512 OE2 GLU A 30 4.370 11.258 2.728 1.00 50.02 O ATOM 0 H GLU A 30 0.832 9.326 1.698 1.00 44.14 H new ATOM 0 HA GLU A 30 -0.503 10.667 3.832 1.00 22.22 H new ATOM 0 HB2 GLU A 30 1.732 11.586 1.964 1.00 22.23 H new ATOM 0 HB3 GLU A 30 1.261 12.402 3.441 1.00 22.23 H new ATOM 0 HG2 GLU A 30 1.950 10.436 4.783 1.00 44.22 H new ATOM 0 HG3 GLU A 30 2.346 9.551 3.323 1.00 44.22 H new ATOM 519 N GLU A 31 -1.080 11.712 0.769 1.00 34.41 N ATOM 520 CA GLU A 31 -1.951 12.547 -0.071 1.00 61.21 C ATOM 521 C GLU A 31 -3.432 12.148 0.109 1.00 71.02 C ATOM 522 O GLU A 31 -4.296 13.002 0.301 1.00 63.34 O ATOM 523 CB GLU A 31 -1.517 12.426 -1.547 1.00 44.45 C ATOM 524 CG GLU A 31 -2.360 13.263 -2.525 1.00 42.20 C ATOM 525 CD GLU A 31 -1.785 13.269 -3.944 1.00 71.21 C ATOM 526 OE1 GLU A 31 -2.313 12.556 -4.818 1.00 3.31 O ATOM 527 OE2 GLU A 31 -0.778 13.971 -4.178 1.00 40.45 O ATOM 0 H GLU A 31 -0.526 11.037 0.243 1.00 34.41 H new ATOM 0 HA GLU A 31 -1.853 13.588 0.238 1.00 61.21 H new ATOM 0 HB2 GLU A 31 -0.474 12.730 -1.633 1.00 44.45 H new ATOM 0 HB3 GLU A 31 -1.570 11.379 -1.844 1.00 44.45 H new ATOM 0 HG2 GLU A 31 -3.376 12.870 -2.551 1.00 42.20 H new ATOM 0 HG3 GLU A 31 -2.424 14.288 -2.159 1.00 42.20 H new ATOM 534 N LEU A 32 -3.691 10.827 0.087 1.00 54.42 N ATOM 535 CA LEU A 32 -5.052 10.253 0.241 1.00 54.13 C ATOM 536 C LEU A 32 -5.565 10.410 1.698 1.00 62.31 C ATOM 537 O LEU A 32 -6.781 10.392 1.962 1.00 44.13 O ATOM 538 CB LEU A 32 -5.034 8.757 -0.193 1.00 42.11 C ATOM 539 CG LEU A 32 -4.565 8.471 -1.660 1.00 21.22 C ATOM 540 CD1 LEU A 32 -4.388 6.950 -1.915 1.00 42.45 C ATOM 541 CD2 LEU A 32 -5.513 9.136 -2.685 1.00 51.33 C ATOM 0 H LEU A 32 -2.965 10.122 -0.038 1.00 54.42 H new ATOM 0 HA LEU A 32 -5.743 10.799 -0.402 1.00 54.13 H new ATOM 0 HB2 LEU A 32 -4.382 8.210 0.488 1.00 42.11 H new ATOM 0 HB3 LEU A 32 -6.038 8.351 -0.069 1.00 42.11 H new ATOM 0 HG LEU A 32 -3.582 8.923 -1.795 1.00 21.22 H new ATOM 0 HD11 LEU A 32 -4.062 6.789 -2.943 1.00 42.45 H new ATOM 0 HD12 LEU A 32 -3.640 6.551 -1.230 1.00 42.45 H new ATOM 0 HD13 LEU A 32 -5.338 6.441 -1.752 1.00 42.45 H new ATOM 0 HD21 LEU A 32 -5.164 8.922 -3.695 1.00 51.33 H new ATOM 0 HD22 LEU A 32 -6.521 8.741 -2.558 1.00 51.33 H new ATOM 0 HD23 LEU A 32 -5.523 10.214 -2.526 1.00 51.33 H new ATOM 553 N HIS A 33 -4.611 10.611 2.622 1.00 4.50 N ATOM 554 CA HIS A 33 -4.872 10.863 4.049 1.00 23.04 C ATOM 555 C HIS A 33 -5.714 12.150 4.282 1.00 71.44 C ATOM 556 O HIS A 33 -6.338 12.294 5.339 1.00 52.43 O ATOM 557 CB HIS A 33 -3.514 10.942 4.794 1.00 24.35 C ATOM 558 CG HIS A 33 -3.608 11.064 6.284 1.00 1.12 C ATOM 559 ND1 HIS A 33 -3.354 12.230 6.977 1.00 45.40 N ATOM 560 CD2 HIS A 33 -3.915 10.143 7.213 1.00 31.41 C ATOM 561 CE1 HIS A 33 -3.498 12.007 8.266 1.00 65.13 C ATOM 562 NE2 HIS A 33 -3.839 10.752 8.437 1.00 23.32 N ATOM 0 H HIS A 33 -3.617 10.603 2.393 1.00 4.50 H new ATOM 0 HA HIS A 33 -5.468 10.040 4.444 1.00 23.04 H new ATOM 0 HB2 HIS A 33 -2.935 10.050 4.555 1.00 24.35 H new ATOM 0 HB3 HIS A 33 -2.957 11.797 4.410 1.00 24.35 H new ATOM 0 HD2 HIS A 33 -4.174 9.111 7.028 1.00 31.41 H new ATOM 0 HE1 HIS A 33 -3.359 12.735 9.051 1.00 65.13 H new ATOM 0 HE2 HIS A 33 -4.018 10.303 9.335 1.00 23.32 H new ATOM 571 N GLU A 34 -5.745 13.065 3.274 1.00 60.21 N ATOM 572 CA GLU A 34 -6.523 14.335 3.346 1.00 52.13 C ATOM 573 C GLU A 34 -8.040 14.071 3.495 1.00 50.22 C ATOM 574 O GLU A 34 -8.754 14.858 4.131 1.00 33.32 O ATOM 575 CB GLU A 34 -6.273 15.251 2.101 1.00 64.30 C ATOM 576 CG GLU A 34 -6.857 14.709 0.772 1.00 15.32 C ATOM 577 CD GLU A 34 -6.827 15.694 -0.406 1.00 33.44 C ATOM 578 OE1 GLU A 34 -7.908 16.089 -0.906 1.00 11.24 O ATOM 579 OE2 GLU A 34 -5.728 16.066 -0.847 1.00 34.22 O ATOM 0 H GLU A 34 -5.237 12.946 2.397 1.00 60.21 H new ATOM 0 HA GLU A 34 -6.167 14.855 4.235 1.00 52.13 H new ATOM 0 HB2 GLU A 34 -6.703 16.233 2.297 1.00 64.30 H new ATOM 0 HB3 GLU A 34 -5.199 15.391 1.980 1.00 64.30 H new ATOM 0 HG2 GLU A 34 -6.304 13.813 0.490 1.00 15.32 H new ATOM 0 HG3 GLU A 34 -7.890 14.405 0.945 1.00 15.32 H new ATOM 586 N ARG A 35 -8.521 12.961 2.895 1.00 1.54 N ATOM 587 CA ARG A 35 -9.953 12.577 2.947 1.00 30.20 C ATOM 588 C ARG A 35 -10.135 11.311 3.790 1.00 14.23 C ATOM 589 O ARG A 35 -11.221 11.071 4.335 1.00 54.25 O ATOM 590 CB ARG A 35 -10.570 12.393 1.519 1.00 32.21 C ATOM 591 CG ARG A 35 -9.952 11.300 0.610 1.00 53.43 C ATOM 592 CD ARG A 35 -8.675 11.725 -0.127 1.00 25.32 C ATOM 593 NE ARG A 35 -8.878 12.897 -0.998 1.00 72.53 N ATOM 594 CZ ARG A 35 -8.763 12.904 -2.341 1.00 73.04 C ATOM 595 NH1 ARG A 35 -8.456 11.791 -3.014 1.00 22.51 N ATOM 596 NH2 ARG A 35 -8.908 14.047 -2.997 1.00 65.13 N ATOM 0 H ARG A 35 -7.938 12.312 2.367 1.00 1.54 H new ATOM 0 HA ARG A 35 -10.494 13.396 3.421 1.00 30.20 H new ATOM 0 HB2 ARG A 35 -11.631 12.173 1.636 1.00 32.21 H new ATOM 0 HB3 ARG A 35 -10.498 13.346 0.996 1.00 32.21 H new ATOM 0 HG2 ARG A 35 -9.729 10.424 1.219 1.00 53.43 H new ATOM 0 HG3 ARG A 35 -10.696 10.996 -0.126 1.00 53.43 H new ATOM 0 HD2 ARG A 35 -7.898 11.952 0.603 1.00 25.32 H new ATOM 0 HD3 ARG A 35 -8.314 10.890 -0.728 1.00 25.32 H new ATOM 0 HE ARG A 35 -9.126 13.777 -0.546 1.00 72.53 H new ATOM 0 HH11 ARG A 35 -8.304 10.917 -2.511 1.00 22.51 H new ATOM 0 HH12 ARG A 35 -8.373 11.816 -4.030 1.00 22.51 H new ATOM 0 HH21 ARG A 35 -9.104 14.907 -2.485 1.00 65.13 H new ATOM 0 HH22 ARG A 35 -8.823 14.066 -4.013 1.00 65.13 H new ATOM 610 N GLY A 36 -9.053 10.520 3.901 1.00 32.03 N ATOM 611 CA GLY A 36 -9.059 9.273 4.658 1.00 3.42 C ATOM 612 C GLY A 36 -10.030 8.247 4.089 1.00 21.30 C ATOM 613 O GLY A 36 -10.749 7.580 4.835 1.00 24.32 O ATOM 0 H GLY A 36 -8.155 10.734 3.466 1.00 32.03 H new ATOM 0 HA2 GLY A 36 -8.054 8.852 4.665 1.00 3.42 H new ATOM 0 HA3 GLY A 36 -9.324 9.483 5.694 1.00 3.42 H new ATOM 617 N THR A 37 -10.065 8.154 2.751 1.00 65.12 N ATOM 618 CA THR A 37 -10.885 7.167 2.033 1.00 55.42 C ATOM 619 C THR A 37 -10.340 5.750 2.235 1.00 10.10 C ATOM 620 O THR A 37 -9.211 5.560 2.708 1.00 75.44 O ATOM 621 CB THR A 37 -10.987 7.487 0.495 1.00 45.13 C ATOM 622 OG1 THR A 37 -9.720 7.964 0.000 1.00 32.12 O ATOM 623 CG2 THR A 37 -12.086 8.515 0.188 1.00 50.13 C ATOM 0 H THR A 37 -9.525 8.762 2.136 1.00 65.12 H new ATOM 0 HA THR A 37 -11.888 7.227 2.455 1.00 55.42 H new ATOM 0 HB THR A 37 -11.253 6.558 -0.010 1.00 45.13 H new ATOM 0 HG1 THR A 37 -9.795 8.158 -0.958 1.00 32.12 H new ATOM 0 HG21 THR A 37 -12.118 8.704 -0.885 1.00 50.13 H new ATOM 0 HG22 THR A 37 -13.050 8.127 0.517 1.00 50.13 H new ATOM 0 HG23 THR A 37 -11.871 9.445 0.714 1.00 50.13 H new ATOM 631 N GLU A 38 -11.175 4.769 1.879 1.00 73.33 N ATOM 632 CA GLU A 38 -10.835 3.355 1.953 1.00 23.32 C ATOM 633 C GLU A 38 -9.695 3.027 0.972 1.00 50.45 C ATOM 634 O GLU A 38 -9.900 2.871 -0.239 1.00 70.21 O ATOM 635 CB GLU A 38 -12.108 2.484 1.726 1.00 24.42 C ATOM 636 CG GLU A 38 -12.912 2.768 0.439 1.00 2.32 C ATOM 637 CD GLU A 38 -14.175 1.906 0.338 1.00 42.53 C ATOM 638 OE1 GLU A 38 -14.046 0.681 0.141 1.00 25.13 O ATOM 639 OE2 GLU A 38 -15.300 2.441 0.470 1.00 32.44 O ATOM 0 H GLU A 38 -12.117 4.943 1.528 1.00 73.33 H new ATOM 0 HA GLU A 38 -10.465 3.117 2.950 1.00 23.32 H new ATOM 0 HB2 GLU A 38 -11.808 1.436 1.718 1.00 24.42 H new ATOM 0 HB3 GLU A 38 -12.771 2.619 2.580 1.00 24.42 H new ATOM 0 HG2 GLU A 38 -13.191 3.821 0.413 1.00 2.32 H new ATOM 0 HG3 GLU A 38 -12.279 2.584 -0.429 1.00 2.32 H new ATOM 646 N ILE A 39 -8.481 2.982 1.528 1.00 12.02 N ATOM 647 CA ILE A 39 -7.278 2.642 0.794 1.00 33.03 C ATOM 648 C ILE A 39 -7.088 1.124 0.914 1.00 43.04 C ATOM 649 O ILE A 39 -6.734 0.599 1.977 1.00 23.23 O ATOM 650 CB ILE A 39 -6.016 3.397 1.365 1.00 1.30 C ATOM 651 CG1 ILE A 39 -6.243 4.945 1.397 1.00 54.14 C ATOM 652 CG2 ILE A 39 -4.755 3.046 0.550 1.00 63.03 C ATOM 653 CD1 ILE A 39 -5.132 5.744 2.072 1.00 73.52 C ATOM 0 H ILE A 39 -8.313 3.185 2.513 1.00 12.02 H new ATOM 0 HA ILE A 39 -7.381 2.946 -0.248 1.00 33.03 H new ATOM 0 HB ILE A 39 -5.866 3.063 2.392 1.00 1.30 H new ATOM 0 HG12 ILE A 39 -6.357 5.302 0.373 1.00 54.14 H new ATOM 0 HG13 ILE A 39 -7.182 5.149 1.912 1.00 54.14 H new ATOM 0 HG21 ILE A 39 -3.897 3.577 0.961 1.00 63.03 H new ATOM 0 HG22 ILE A 39 -4.576 1.972 0.602 1.00 63.03 H new ATOM 0 HG23 ILE A 39 -4.900 3.340 -0.490 1.00 63.03 H new ATOM 0 HD11 ILE A 39 -5.379 6.805 2.045 1.00 73.52 H new ATOM 0 HD12 ILE A 39 -5.030 5.422 3.108 1.00 73.52 H new ATOM 0 HD13 ILE A 39 -4.192 5.577 1.546 1.00 73.52 H new ATOM 665 N VAL A 40 -7.373 0.440 -0.199 1.00 41.12 N ATOM 666 CA VAL A 40 -7.323 -1.012 -0.299 1.00 2.01 C ATOM 667 C VAL A 40 -6.040 -1.394 -1.039 1.00 13.32 C ATOM 668 O VAL A 40 -5.958 -1.262 -2.265 1.00 1.22 O ATOM 669 CB VAL A 40 -8.584 -1.562 -1.075 1.00 2.11 C ATOM 670 CG1 VAL A 40 -8.575 -3.104 -1.136 1.00 33.31 C ATOM 671 CG2 VAL A 40 -9.898 -1.009 -0.468 1.00 11.14 C ATOM 0 H VAL A 40 -7.650 0.894 -1.069 1.00 41.12 H new ATOM 0 HA VAL A 40 -7.330 -1.451 0.699 1.00 2.01 H new ATOM 0 HB VAL A 40 -8.531 -1.204 -2.103 1.00 2.11 H new ATOM 0 HG11 VAL A 40 -9.455 -3.452 -1.676 1.00 33.31 H new ATOM 0 HG12 VAL A 40 -7.676 -3.443 -1.651 1.00 33.31 H new ATOM 0 HG13 VAL A 40 -8.587 -3.508 -0.124 1.00 33.31 H new ATOM 0 HG21 VAL A 40 -10.749 -1.404 -1.022 1.00 11.14 H new ATOM 0 HG22 VAL A 40 -9.972 -1.312 0.576 1.00 11.14 H new ATOM 0 HG23 VAL A 40 -9.898 0.079 -0.531 1.00 11.14 H new ATOM 681 N VAL A 41 -5.044 -1.839 -0.275 1.00 21.01 N ATOM 682 CA VAL A 41 -3.752 -2.264 -0.803 1.00 5.40 C ATOM 683 C VAL A 41 -3.806 -3.784 -0.997 1.00 12.21 C ATOM 684 O VAL A 41 -3.854 -4.541 -0.022 1.00 54.13 O ATOM 685 CB VAL A 41 -2.591 -1.857 0.183 1.00 71.44 C ATOM 686 CG1 VAL A 41 -1.211 -2.253 -0.376 1.00 73.23 C ATOM 687 CG2 VAL A 41 -2.659 -0.347 0.521 1.00 43.14 C ATOM 0 H VAL A 41 -5.114 -1.915 0.740 1.00 21.01 H new ATOM 0 HA VAL A 41 -3.548 -1.775 -1.756 1.00 5.40 H new ATOM 0 HB VAL A 41 -2.730 -2.411 1.111 1.00 71.44 H new ATOM 0 HG11 VAL A 41 -0.434 -1.957 0.329 1.00 73.23 H new ATOM 0 HG12 VAL A 41 -1.175 -3.332 -0.525 1.00 73.23 H new ATOM 0 HG13 VAL A 41 -1.046 -1.750 -1.329 1.00 73.23 H new ATOM 0 HG21 VAL A 41 -1.848 -0.090 1.203 1.00 43.14 H new ATOM 0 HG22 VAL A 41 -2.562 0.236 -0.395 1.00 43.14 H new ATOM 0 HG23 VAL A 41 -3.615 -0.123 0.994 1.00 43.14 H new ATOM 697 N GLU A 42 -3.825 -4.208 -2.263 1.00 73.00 N ATOM 698 CA GLU A 42 -4.003 -5.609 -2.642 1.00 51.10 C ATOM 699 C GLU A 42 -2.675 -6.128 -3.218 1.00 74.31 C ATOM 700 O GLU A 42 -2.282 -5.765 -4.331 1.00 34.33 O ATOM 701 CB GLU A 42 -5.176 -5.701 -3.660 1.00 73.43 C ATOM 702 CG GLU A 42 -5.545 -7.121 -4.116 1.00 52.14 C ATOM 703 CD GLU A 42 -5.837 -8.090 -2.954 1.00 44.42 C ATOM 704 OE1 GLU A 42 -4.974 -8.944 -2.639 1.00 23.13 O ATOM 705 OE2 GLU A 42 -6.943 -8.022 -2.382 1.00 73.34 O ATOM 0 H GLU A 42 -3.716 -3.581 -3.060 1.00 73.00 H new ATOM 0 HA GLU A 42 -4.260 -6.233 -1.786 1.00 51.10 H new ATOM 0 HB2 GLU A 42 -6.058 -5.240 -3.215 1.00 73.43 H new ATOM 0 HB3 GLU A 42 -4.918 -5.111 -4.540 1.00 73.43 H new ATOM 0 HG2 GLU A 42 -6.421 -7.069 -4.763 1.00 52.14 H new ATOM 0 HG3 GLU A 42 -4.729 -7.523 -4.716 1.00 52.14 H new ATOM 712 N VAL A 43 -1.995 -6.965 -2.427 1.00 44.04 N ATOM 713 CA VAL A 43 -0.648 -7.475 -2.717 1.00 32.05 C ATOM 714 C VAL A 43 -0.746 -8.920 -3.239 1.00 24.34 C ATOM 715 O VAL A 43 -1.233 -9.802 -2.532 1.00 62.21 O ATOM 716 CB VAL A 43 0.256 -7.437 -1.419 1.00 43.41 C ATOM 717 CG1 VAL A 43 1.666 -8.020 -1.690 1.00 61.02 C ATOM 718 CG2 VAL A 43 0.329 -6.003 -0.826 1.00 13.15 C ATOM 0 H VAL A 43 -2.373 -7.315 -1.547 1.00 44.04 H new ATOM 0 HA VAL A 43 -0.190 -6.840 -3.476 1.00 32.05 H new ATOM 0 HB VAL A 43 -0.214 -8.075 -0.671 1.00 43.41 H new ATOM 0 HG11 VAL A 43 2.259 -7.978 -0.776 1.00 61.02 H new ATOM 0 HG12 VAL A 43 1.575 -9.056 -2.016 1.00 61.02 H new ATOM 0 HG13 VAL A 43 2.157 -7.437 -2.469 1.00 61.02 H new ATOM 0 HG21 VAL A 43 0.957 -6.009 0.065 1.00 13.15 H new ATOM 0 HG22 VAL A 43 0.755 -5.325 -1.565 1.00 13.15 H new ATOM 0 HG23 VAL A 43 -0.674 -5.668 -0.561 1.00 13.15 H new ATOM 728 N HIS A 44 -0.303 -9.151 -4.487 1.00 11.31 N ATOM 729 CA HIS A 44 -0.263 -10.495 -5.102 1.00 41.00 C ATOM 730 C HIS A 44 1.188 -10.855 -5.432 1.00 60.11 C ATOM 731 O HIS A 44 1.822 -10.179 -6.250 1.00 75.04 O ATOM 732 CB HIS A 44 -1.122 -10.544 -6.393 1.00 33.42 C ATOM 733 CG HIS A 44 -2.603 -10.465 -6.159 1.00 23.13 C ATOM 734 ND1 HIS A 44 -3.463 -11.488 -6.471 1.00 72.42 N ATOM 735 CD2 HIS A 44 -3.373 -9.478 -5.657 1.00 20.12 C ATOM 736 CE1 HIS A 44 -4.694 -11.133 -6.172 1.00 72.05 C ATOM 737 NE2 HIS A 44 -4.670 -9.920 -5.674 1.00 3.21 N ATOM 0 H HIS A 44 0.039 -8.412 -5.101 1.00 11.31 H new ATOM 0 HA HIS A 44 -0.674 -11.215 -4.394 1.00 41.00 H new ATOM 0 HB2 HIS A 44 -0.825 -9.721 -7.043 1.00 33.42 H new ATOM 0 HB3 HIS A 44 -0.900 -11.468 -6.927 1.00 33.42 H new ATOM 0 HD1 HIS A 44 -3.190 -12.385 -6.873 1.00 72.42 H new ATOM 0 HD2 HIS A 44 -3.030 -8.516 -5.306 1.00 20.12 H new ATOM 0 HE1 HIS A 44 -5.577 -11.739 -6.313 1.00 72.05 H new ATOM 746 N ILE A 45 1.720 -11.910 -4.782 1.00 14.13 N ATOM 747 CA ILE A 45 3.084 -12.422 -5.045 1.00 74.21 C ATOM 748 C ILE A 45 3.032 -13.935 -5.344 1.00 55.40 C ATOM 749 O ILE A 45 2.561 -14.725 -4.516 1.00 73.23 O ATOM 750 CB ILE A 45 4.093 -12.127 -3.869 1.00 12.45 C ATOM 751 CG1 ILE A 45 4.120 -10.604 -3.520 1.00 22.33 C ATOM 752 CG2 ILE A 45 5.515 -12.636 -4.218 1.00 0.33 C ATOM 753 CD1 ILE A 45 5.171 -10.205 -2.500 1.00 24.00 C ATOM 0 H ILE A 45 1.219 -12.431 -4.062 1.00 14.13 H new ATOM 0 HA ILE A 45 3.461 -11.887 -5.917 1.00 74.21 H new ATOM 0 HB ILE A 45 3.746 -12.668 -2.989 1.00 12.45 H new ATOM 0 HG12 ILE A 45 4.289 -10.038 -4.436 1.00 22.33 H new ATOM 0 HG13 ILE A 45 3.139 -10.314 -3.143 1.00 22.33 H new ATOM 0 HG21 ILE A 45 6.192 -12.421 -3.391 1.00 0.33 H new ATOM 0 HG22 ILE A 45 5.484 -13.712 -4.391 1.00 0.33 H new ATOM 0 HG23 ILE A 45 5.870 -12.134 -5.118 1.00 0.33 H new ATOM 0 HD11 ILE A 45 5.115 -9.131 -2.321 1.00 24.00 H new ATOM 0 HD12 ILE A 45 4.993 -10.739 -1.566 1.00 24.00 H new ATOM 0 HD13 ILE A 45 6.161 -10.458 -2.879 1.00 24.00 H new ATOM 765 N ASN A 46 3.550 -14.294 -6.538 1.00 53.12 N ATOM 766 CA ASN A 46 3.475 -15.645 -7.144 1.00 22.05 C ATOM 767 C ASN A 46 2.009 -16.028 -7.443 1.00 53.34 C ATOM 768 O ASN A 46 1.558 -15.980 -8.597 1.00 43.44 O ATOM 769 CB ASN A 46 4.182 -16.742 -6.295 1.00 22.21 C ATOM 770 CG ASN A 46 5.664 -16.469 -6.055 1.00 60.22 C ATOM 771 OD1 ASN A 46 6.526 -16.846 -6.857 1.00 13.52 O ATOM 772 ND2 ASN A 46 5.974 -15.811 -4.955 1.00 64.31 N ATOM 0 H ASN A 46 4.050 -13.630 -7.129 1.00 53.12 H new ATOM 0 HA ASN A 46 4.024 -15.594 -8.084 1.00 22.05 H new ATOM 0 HB2 ASN A 46 3.676 -16.827 -5.333 1.00 22.21 H new ATOM 0 HB3 ASN A 46 4.075 -17.703 -6.797 1.00 22.21 H new ATOM 0 HD21 ASN A 46 6.949 -15.599 -4.745 1.00 64.31 H new ATOM 0 HD22 ASN A 46 5.238 -15.514 -4.314 1.00 64.31 H new ATOM 779 N GLY A 47 1.267 -16.358 -6.382 1.00 41.23 N ATOM 780 CA GLY A 47 -0.152 -16.742 -6.476 1.00 35.11 C ATOM 781 C GLY A 47 -0.940 -16.411 -5.208 1.00 45.31 C ATOM 782 O GLY A 47 -2.160 -16.606 -5.167 1.00 52.22 O ATOM 0 H GLY A 47 1.631 -16.368 -5.429 1.00 41.23 H new ATOM 0 HA2 GLY A 47 -0.607 -16.231 -7.325 1.00 35.11 H new ATOM 0 HA3 GLY A 47 -0.222 -17.812 -6.673 1.00 35.11 H new ATOM 786 N GLU A 48 -0.243 -15.903 -4.167 1.00 52.33 N ATOM 787 CA GLU A 48 -0.850 -15.535 -2.873 1.00 42.51 C ATOM 788 C GLU A 48 -1.317 -14.075 -2.923 1.00 4.41 C ATOM 789 O GLU A 48 -0.652 -13.237 -3.532 1.00 54.11 O ATOM 790 CB GLU A 48 0.182 -15.737 -1.728 1.00 51.55 C ATOM 791 CG GLU A 48 0.713 -17.179 -1.593 1.00 4.31 C ATOM 792 CD GLU A 48 -0.375 -18.201 -1.204 1.00 72.51 C ATOM 793 OE1 GLU A 48 -0.635 -18.382 0.003 1.00 52.33 O ATOM 794 OE2 GLU A 48 -0.963 -18.841 -2.094 1.00 4.34 O ATOM 0 H GLU A 48 0.763 -15.737 -4.204 1.00 52.33 H new ATOM 0 HA GLU A 48 -1.711 -16.175 -2.680 1.00 42.51 H new ATOM 0 HB2 GLU A 48 1.025 -15.067 -1.894 1.00 51.55 H new ATOM 0 HB3 GLU A 48 -0.278 -15.443 -0.785 1.00 51.55 H new ATOM 0 HG2 GLU A 48 1.164 -17.482 -2.538 1.00 4.31 H new ATOM 0 HG3 GLU A 48 1.503 -17.198 -0.843 1.00 4.31 H new ATOM 801 N ARG A 49 -2.458 -13.788 -2.283 1.00 3.13 N ATOM 802 CA ARG A 49 -3.031 -12.426 -2.189 1.00 64.33 C ATOM 803 C ARG A 49 -3.066 -11.976 -0.721 1.00 31.31 C ATOM 804 O ARG A 49 -3.104 -12.813 0.198 1.00 25.41 O ATOM 805 CB ARG A 49 -4.455 -12.415 -2.806 1.00 52.14 C ATOM 806 CG ARG A 49 -5.505 -13.247 -2.033 1.00 71.12 C ATOM 807 CD ARG A 49 -6.693 -13.674 -2.902 1.00 54.01 C ATOM 808 NE ARG A 49 -6.247 -14.492 -4.050 1.00 2.13 N ATOM 809 CZ ARG A 49 -6.490 -15.800 -4.225 1.00 64.32 C ATOM 810 NH1 ARG A 49 -7.191 -16.501 -3.336 1.00 62.11 N ATOM 811 NH2 ARG A 49 -5.993 -16.408 -5.289 1.00 15.24 N ATOM 0 H ARG A 49 -3.019 -14.496 -1.810 1.00 3.13 H new ATOM 0 HA ARG A 49 -2.407 -11.727 -2.747 1.00 64.33 H new ATOM 0 HB2 ARG A 49 -4.802 -11.383 -2.865 1.00 52.14 H new ATOM 0 HB3 ARG A 49 -4.396 -12.790 -3.828 1.00 52.14 H new ATOM 0 HG2 ARG A 49 -5.025 -14.135 -1.623 1.00 71.12 H new ATOM 0 HG3 ARG A 49 -5.872 -12.664 -1.188 1.00 71.12 H new ATOM 0 HD2 ARG A 49 -7.402 -14.243 -2.300 1.00 54.01 H new ATOM 0 HD3 ARG A 49 -7.219 -12.790 -3.264 1.00 54.01 H new ATOM 0 HE ARG A 49 -5.706 -14.020 -4.774 1.00 2.13 H new ATOM 0 HH11 ARG A 49 -7.556 -16.045 -2.500 1.00 62.11 H new ATOM 0 HH12 ARG A 49 -7.363 -17.494 -3.491 1.00 62.11 H new ATOM 0 HH21 ARG A 49 -5.434 -15.883 -5.962 1.00 15.24 H new ATOM 0 HH22 ARG A 49 -6.168 -17.402 -5.437 1.00 15.24 H new ATOM 825 N ASP A 50 -3.021 -10.655 -0.512 1.00 13.54 N ATOM 826 CA ASP A 50 -3.130 -10.053 0.821 1.00 71.22 C ATOM 827 C ASP A 50 -3.795 -8.673 0.711 1.00 75.44 C ATOM 828 O ASP A 50 -3.225 -7.755 0.124 1.00 13.34 O ATOM 829 CB ASP A 50 -1.743 -9.924 1.498 1.00 33.15 C ATOM 830 CG ASP A 50 -1.874 -9.634 3.005 1.00 44.22 C ATOM 831 OD1 ASP A 50 -1.811 -8.462 3.414 1.00 15.21 O ATOM 832 OD2 ASP A 50 -2.022 -10.596 3.793 1.00 51.21 O ATOM 0 H ASP A 50 -2.908 -9.974 -1.263 1.00 13.54 H new ATOM 0 HA ASP A 50 -3.743 -10.706 1.442 1.00 71.22 H new ATOM 0 HB2 ASP A 50 -1.179 -10.845 1.352 1.00 33.15 H new ATOM 0 HB3 ASP A 50 -1.177 -9.124 1.021 1.00 33.15 H new ATOM 837 N GLU A 51 -4.985 -8.541 1.298 1.00 50.15 N ATOM 838 CA GLU A 51 -5.771 -7.304 1.278 1.00 40.21 C ATOM 839 C GLU A 51 -5.567 -6.550 2.606 1.00 61.33 C ATOM 840 O GLU A 51 -5.766 -7.119 3.691 1.00 5.40 O ATOM 841 CB GLU A 51 -7.268 -7.640 1.074 1.00 65.22 C ATOM 842 CG GLU A 51 -8.190 -6.409 1.005 1.00 62.43 C ATOM 843 CD GLU A 51 -9.680 -6.760 1.074 1.00 73.33 C ATOM 844 OE1 GLU A 51 -10.409 -6.580 0.080 1.00 74.33 O ATOM 845 OE2 GLU A 51 -10.128 -7.216 2.139 1.00 14.12 O ATOM 0 H GLU A 51 -5.437 -9.300 1.808 1.00 50.15 H new ATOM 0 HA GLU A 51 -5.440 -6.671 0.454 1.00 40.21 H new ATOM 0 HB2 GLU A 51 -7.377 -8.213 0.153 1.00 65.22 H new ATOM 0 HB3 GLU A 51 -7.599 -8.282 1.891 1.00 65.22 H new ATOM 0 HG2 GLU A 51 -7.945 -5.734 1.825 1.00 62.43 H new ATOM 0 HG3 GLU A 51 -7.994 -5.869 0.079 1.00 62.43 H new ATOM 852 N ILE A 52 -5.163 -5.272 2.516 1.00 12.42 N ATOM 853 CA ILE A 52 -4.942 -4.397 3.682 1.00 65.14 C ATOM 854 C ILE A 52 -5.775 -3.115 3.463 1.00 43.14 C ATOM 855 O ILE A 52 -5.425 -2.294 2.615 1.00 53.12 O ATOM 856 CB ILE A 52 -3.403 -4.015 3.832 1.00 3.41 C ATOM 857 CG1 ILE A 52 -2.472 -5.210 3.432 1.00 73.10 C ATOM 858 CG2 ILE A 52 -3.095 -3.528 5.276 1.00 14.23 C ATOM 859 CD1 ILE A 52 -1.032 -4.829 3.128 1.00 21.30 C ATOM 0 H ILE A 52 -4.979 -4.812 1.624 1.00 12.42 H new ATOM 0 HA ILE A 52 -5.243 -4.915 4.593 1.00 65.14 H new ATOM 0 HB ILE A 52 -3.196 -3.196 3.143 1.00 3.41 H new ATOM 0 HG12 ILE A 52 -2.476 -5.940 4.241 1.00 73.10 H new ATOM 0 HG13 ILE A 52 -2.894 -5.703 2.556 1.00 73.10 H new ATOM 0 HG21 ILE A 52 -2.038 -3.272 5.356 1.00 14.23 H new ATOM 0 HG22 ILE A 52 -3.699 -2.649 5.500 1.00 14.23 H new ATOM 0 HG23 ILE A 52 -3.331 -4.321 5.986 1.00 14.23 H new ATOM 0 HD11 ILE A 52 -0.468 -5.723 2.862 1.00 21.30 H new ATOM 0 HD12 ILE A 52 -1.010 -4.125 2.296 1.00 21.30 H new ATOM 0 HD13 ILE A 52 -0.585 -4.366 4.008 1.00 21.30 H new ATOM 871 N ARG A 53 -6.879 -2.958 4.216 1.00 14.11 N ATOM 872 CA ARG A 53 -7.846 -1.854 4.021 1.00 2.43 C ATOM 873 C ARG A 53 -7.812 -0.905 5.220 1.00 40.21 C ATOM 874 O ARG A 53 -8.295 -1.231 6.312 1.00 74.12 O ATOM 875 CB ARG A 53 -9.281 -2.416 3.793 1.00 21.21 C ATOM 876 CG ARG A 53 -9.420 -3.269 2.518 1.00 13.24 C ATOM 877 CD ARG A 53 -10.868 -3.710 2.225 1.00 23.12 C ATOM 878 NE ARG A 53 -11.391 -4.658 3.234 1.00 41.30 N ATOM 879 CZ ARG A 53 -12.393 -4.401 4.093 1.00 51.40 C ATOM 880 NH1 ARG A 53 -13.005 -3.216 4.092 1.00 53.54 N ATOM 881 NH2 ARG A 53 -12.777 -5.334 4.952 1.00 74.51 N ATOM 0 H ARG A 53 -7.129 -3.590 4.977 1.00 14.11 H new ATOM 0 HA ARG A 53 -7.562 -1.292 3.131 1.00 2.43 H new ATOM 0 HB2 ARG A 53 -9.566 -3.019 4.655 1.00 21.21 H new ATOM 0 HB3 ARG A 53 -9.983 -1.584 3.740 1.00 21.21 H new ATOM 0 HG2 ARG A 53 -9.043 -2.700 1.668 1.00 13.24 H new ATOM 0 HG3 ARG A 53 -8.792 -4.155 2.613 1.00 13.24 H new ATOM 0 HD2 ARG A 53 -11.511 -2.831 2.190 1.00 23.12 H new ATOM 0 HD3 ARG A 53 -10.910 -4.174 1.240 1.00 23.12 H new ATOM 0 HE ARG A 53 -10.957 -5.580 3.282 1.00 41.30 H new ATOM 0 HH11 ARG A 53 -12.714 -2.492 3.435 1.00 53.54 H new ATOM 0 HH12 ARG A 53 -13.764 -3.033 4.749 1.00 53.54 H new ATOM 0 HH21 ARG A 53 -12.313 -6.242 4.960 1.00 74.51 H new ATOM 0 HH22 ARG A 53 -13.537 -5.144 5.606 1.00 74.51 H new ATOM 895 N VAL A 54 -7.225 0.271 4.993 1.00 53.23 N ATOM 896 CA VAL A 54 -7.104 1.353 5.983 1.00 22.34 C ATOM 897 C VAL A 54 -7.846 2.591 5.451 1.00 64.22 C ATOM 898 O VAL A 54 -7.860 2.820 4.248 1.00 41.14 O ATOM 899 CB VAL A 54 -5.590 1.687 6.256 1.00 21.10 C ATOM 900 CG1 VAL A 54 -4.871 0.489 6.926 1.00 31.23 C ATOM 901 CG2 VAL A 54 -4.865 2.136 4.960 1.00 3.23 C ATOM 0 H VAL A 54 -6.808 0.508 4.093 1.00 53.23 H new ATOM 0 HA VAL A 54 -7.548 1.038 6.927 1.00 22.34 H new ATOM 0 HB VAL A 54 -5.553 2.526 6.951 1.00 21.10 H new ATOM 0 HG11 VAL A 54 -3.827 0.745 7.104 1.00 31.23 H new ATOM 0 HG12 VAL A 54 -5.355 0.259 7.875 1.00 31.23 H new ATOM 0 HG13 VAL A 54 -4.925 -0.380 6.271 1.00 31.23 H new ATOM 0 HG21 VAL A 54 -3.822 2.359 5.185 1.00 3.23 H new ATOM 0 HG22 VAL A 54 -4.914 1.337 4.220 1.00 3.23 H new ATOM 0 HG23 VAL A 54 -5.349 3.028 4.563 1.00 3.23 H new ATOM 911 N ARG A 55 -8.488 3.372 6.333 1.00 71.41 N ATOM 912 CA ARG A 55 -9.238 4.581 5.918 1.00 34.54 C ATOM 913 C ARG A 55 -8.584 5.842 6.517 1.00 43.35 C ATOM 914 O ARG A 55 -7.628 6.380 5.943 1.00 31.22 O ATOM 915 CB ARG A 55 -10.747 4.460 6.300 1.00 31.41 C ATOM 916 CG ARG A 55 -11.514 3.305 5.610 1.00 54.33 C ATOM 917 CD ARG A 55 -12.940 3.127 6.159 1.00 34.12 C ATOM 918 NE ARG A 55 -12.925 2.822 7.604 1.00 35.25 N ATOM 919 CZ ARG A 55 -13.877 2.158 8.277 1.00 3.51 C ATOM 920 NH1 ARG A 55 -14.967 1.704 7.664 1.00 3.21 N ATOM 921 NH2 ARG A 55 -13.714 1.935 9.571 1.00 43.24 N ATOM 0 H ARG A 55 -8.507 3.194 7.337 1.00 71.41 H new ATOM 0 HA ARG A 55 -9.195 4.671 4.833 1.00 34.54 H new ATOM 0 HB2 ARG A 55 -10.822 4.330 7.380 1.00 31.41 H new ATOM 0 HB3 ARG A 55 -11.243 5.400 6.057 1.00 31.41 H new ATOM 0 HG2 ARG A 55 -11.563 3.497 4.538 1.00 54.33 H new ATOM 0 HG3 ARG A 55 -10.960 2.376 5.743 1.00 54.33 H new ATOM 0 HD2 ARG A 55 -13.516 4.036 5.983 1.00 34.12 H new ATOM 0 HD3 ARG A 55 -13.441 2.323 5.621 1.00 34.12 H new ATOM 0 HE ARG A 55 -12.118 3.145 8.138 1.00 35.25 H new ATOM 0 HH11 ARG A 55 -15.091 1.858 6.663 1.00 3.21 H new ATOM 0 HH12 ARG A 55 -15.679 1.202 8.195 1.00 3.21 H new ATOM 0 HH21 ARG A 55 -12.873 2.267 10.044 1.00 43.24 H new ATOM 0 HH22 ARG A 55 -14.429 1.432 10.096 1.00 43.24 H new ATOM 935 N ASN A 56 -9.052 6.271 7.707 1.00 60.15 N ATOM 936 CA ASN A 56 -8.604 7.520 8.363 1.00 0.51 C ATOM 937 C ASN A 56 -7.520 7.193 9.400 1.00 14.52 C ATOM 938 O ASN A 56 -7.556 7.667 10.543 1.00 52.33 O ATOM 939 CB ASN A 56 -9.821 8.245 9.005 1.00 12.11 C ATOM 940 CG ASN A 56 -10.826 8.773 7.978 1.00 41.11 C ATOM 941 OD1 ASN A 56 -10.816 9.956 7.621 1.00 22.12 O ATOM 942 ND2 ASN A 56 -11.667 7.898 7.450 1.00 72.51 N ATOM 0 H ASN A 56 -9.754 5.760 8.243 1.00 60.15 H new ATOM 0 HA ASN A 56 -8.170 8.195 7.625 1.00 0.51 H new ATOM 0 HB2 ASN A 56 -10.330 7.557 9.680 1.00 12.11 H new ATOM 0 HB3 ASN A 56 -9.461 9.077 9.611 1.00 12.11 H new ATOM 0 HD21 ASN A 56 -12.327 8.195 6.731 1.00 72.51 H new ATOM 0 HD22 ASN A 56 -11.655 6.927 7.762 1.00 72.51 H new ATOM 949 N ILE A 57 -6.554 6.356 8.974 1.00 4.42 N ATOM 950 CA ILE A 57 -5.329 6.039 9.749 1.00 74.01 C ATOM 951 C ILE A 57 -4.504 7.304 10.043 1.00 14.24 C ATOM 952 O ILE A 57 -4.736 8.346 9.442 1.00 73.13 O ATOM 953 CB ILE A 57 -4.427 4.944 9.016 1.00 74.31 C ATOM 954 CG1 ILE A 57 -4.377 5.125 7.448 1.00 74.31 C ATOM 955 CG2 ILE A 57 -4.898 3.520 9.392 1.00 10.14 C ATOM 956 CD1 ILE A 57 -3.639 6.355 6.924 1.00 11.03 C ATOM 0 H ILE A 57 -6.598 5.875 8.076 1.00 4.42 H new ATOM 0 HA ILE A 57 -5.660 5.618 10.699 1.00 74.01 H new ATOM 0 HB ILE A 57 -3.407 5.091 9.370 1.00 74.31 H new ATOM 0 HG12 ILE A 57 -3.910 4.239 7.018 1.00 74.31 H new ATOM 0 HG13 ILE A 57 -5.401 5.158 7.076 1.00 74.31 H new ATOM 0 HG21 ILE A 57 -4.274 2.784 8.885 1.00 10.14 H new ATOM 0 HG22 ILE A 57 -4.817 3.383 10.470 1.00 10.14 H new ATOM 0 HG23 ILE A 57 -5.936 3.387 9.086 1.00 10.14 H new ATOM 0 HD11 ILE A 57 -3.676 6.365 5.835 1.00 11.03 H new ATOM 0 HD12 ILE A 57 -4.114 7.257 7.311 1.00 11.03 H new ATOM 0 HD13 ILE A 57 -2.600 6.323 7.252 1.00 11.03 H new ATOM 968 N SER A 58 -3.554 7.205 10.977 1.00 44.14 N ATOM 969 CA SER A 58 -2.620 8.303 11.271 1.00 42.10 C ATOM 970 C SER A 58 -1.489 8.363 10.206 1.00 25.13 C ATOM 971 O SER A 58 -1.270 7.400 9.450 1.00 14.23 O ATOM 972 CB SER A 58 -2.056 8.116 12.689 1.00 14.22 C ATOM 973 OG SER A 58 -3.100 8.119 13.654 1.00 63.21 O ATOM 0 H SER A 58 -3.409 6.372 11.547 1.00 44.14 H new ATOM 0 HA SER A 58 -3.148 9.256 11.228 1.00 42.10 H new ATOM 0 HB2 SER A 58 -1.506 7.177 12.745 1.00 14.22 H new ATOM 0 HB3 SER A 58 -1.347 8.914 12.911 1.00 14.22 H new ATOM 0 HG SER A 58 -2.719 7.997 14.549 1.00 63.21 H new ATOM 979 N LYS A 59 -0.767 9.499 10.173 1.00 15.41 N ATOM 980 CA LYS A 59 0.271 9.775 9.148 1.00 44.40 C ATOM 981 C LYS A 59 1.537 8.890 9.347 1.00 52.13 C ATOM 982 O LYS A 59 2.303 8.663 8.405 1.00 35.43 O ATOM 983 CB LYS A 59 0.589 11.307 9.123 1.00 32.11 C ATOM 984 CG LYS A 59 1.041 11.932 10.475 1.00 15.24 C ATOM 985 CD LYS A 59 2.567 11.841 10.734 1.00 71.32 C ATOM 986 CE LYS A 59 2.969 12.378 12.120 1.00 30.41 C ATOM 987 NZ LYS A 59 2.630 13.816 12.304 1.00 54.31 N ATOM 0 H LYS A 59 -0.882 10.252 10.851 1.00 15.41 H new ATOM 0 HA LYS A 59 -0.117 9.500 8.167 1.00 44.40 H new ATOM 0 HB2 LYS A 59 1.371 11.484 8.384 1.00 32.11 H new ATOM 0 HB3 LYS A 59 -0.299 11.837 8.780 1.00 32.11 H new ATOM 0 HG2 LYS A 59 0.741 12.980 10.497 1.00 15.24 H new ATOM 0 HG3 LYS A 59 0.515 11.432 11.288 1.00 15.24 H new ATOM 0 HD2 LYS A 59 2.885 10.802 10.646 1.00 71.32 H new ATOM 0 HD3 LYS A 59 3.096 12.403 9.964 1.00 71.32 H new ATOM 0 HE2 LYS A 59 2.470 11.791 12.891 1.00 30.41 H new ATOM 0 HE3 LYS A 59 4.041 12.242 12.260 1.00 30.41 H new ATOM 0 HZ1 LYS A 59 2.953 14.132 13.241 1.00 54.31 H new ATOM 0 HZ2 LYS A 59 3.099 14.380 11.567 1.00 54.31 H new ATOM 0 HZ3 LYS A 59 1.600 13.942 12.233 1.00 54.31 H new ATOM 1001 N GLU A 60 1.753 8.419 10.592 1.00 70.31 N ATOM 1002 CA GLU A 60 2.784 7.399 10.919 1.00 22.34 C ATOM 1003 C GLU A 60 2.207 5.978 10.777 1.00 24.12 C ATOM 1004 O GLU A 60 2.946 5.015 10.555 1.00 35.20 O ATOM 1005 CB GLU A 60 3.367 7.597 12.351 1.00 64.12 C ATOM 1006 CG GLU A 60 2.332 7.698 13.498 1.00 3.15 C ATOM 1007 CD GLU A 60 1.847 9.138 13.771 1.00 24.23 C ATOM 1008 OE1 GLU A 60 0.819 9.557 13.195 1.00 3.14 O ATOM 1009 OE2 GLU A 60 2.490 9.856 14.564 1.00 31.25 O ATOM 0 H GLU A 60 1.220 8.732 11.403 1.00 70.31 H new ATOM 0 HA GLU A 60 3.599 7.528 10.207 1.00 22.34 H new ATOM 0 HB2 GLU A 60 4.038 6.766 12.566 1.00 64.12 H new ATOM 0 HB3 GLU A 60 3.972 8.504 12.353 1.00 64.12 H new ATOM 0 HG2 GLU A 60 1.472 7.074 13.255 1.00 3.15 H new ATOM 0 HG3 GLU A 60 2.772 7.293 14.409 1.00 3.15 H new ATOM 1016 N GLU A 61 0.878 5.858 10.928 1.00 41.23 N ATOM 1017 CA GLU A 61 0.167 4.561 10.832 1.00 23.50 C ATOM 1018 C GLU A 61 0.171 4.030 9.379 1.00 22.41 C ATOM 1019 O GLU A 61 0.144 2.822 9.155 1.00 41.34 O ATOM 1020 CB GLU A 61 -1.283 4.698 11.365 1.00 33.55 C ATOM 1021 CG GLU A 61 -2.031 3.365 11.628 1.00 43.35 C ATOM 1022 CD GLU A 61 -1.435 2.534 12.779 1.00 33.33 C ATOM 1023 OE1 GLU A 61 -1.342 3.060 13.909 1.00 54.24 O ATOM 1024 OE2 GLU A 61 -1.091 1.348 12.573 1.00 33.34 O ATOM 0 H GLU A 61 0.264 6.650 11.119 1.00 41.23 H new ATOM 0 HA GLU A 61 0.696 3.837 11.452 1.00 23.50 H new ATOM 0 HB2 GLU A 61 -1.257 5.268 12.294 1.00 33.55 H new ATOM 0 HB3 GLU A 61 -1.860 5.282 10.648 1.00 33.55 H new ATOM 0 HG2 GLU A 61 -3.075 3.583 11.853 1.00 43.35 H new ATOM 0 HG3 GLU A 61 -2.020 2.767 10.717 1.00 43.35 H new ATOM 1031 N LEU A 62 0.221 4.949 8.387 1.00 74.43 N ATOM 1032 CA LEU A 62 0.314 4.563 6.954 1.00 21.23 C ATOM 1033 C LEU A 62 1.683 3.933 6.611 1.00 11.25 C ATOM 1034 O LEU A 62 1.809 3.219 5.613 1.00 53.34 O ATOM 1035 CB LEU A 62 -0.063 5.750 6.012 1.00 3.51 C ATOM 1036 CG LEU A 62 0.786 7.071 6.101 1.00 61.11 C ATOM 1037 CD1 LEU A 62 2.100 7.015 5.277 1.00 60.53 C ATOM 1038 CD2 LEU A 62 -0.061 8.312 5.717 1.00 20.24 C ATOM 0 H LEU A 62 0.199 5.956 8.547 1.00 74.43 H new ATOM 0 HA LEU A 62 -0.427 3.783 6.778 1.00 21.23 H new ATOM 0 HB2 LEU A 62 -0.010 5.389 4.985 1.00 3.51 H new ATOM 0 HB3 LEU A 62 -1.104 6.010 6.205 1.00 3.51 H new ATOM 0 HG LEU A 62 1.085 7.166 7.145 1.00 61.11 H new ATOM 0 HD11 LEU A 62 2.636 7.958 5.383 1.00 60.53 H new ATOM 0 HD12 LEU A 62 2.724 6.200 5.642 1.00 60.53 H new ATOM 0 HD13 LEU A 62 1.864 6.848 4.226 1.00 60.53 H new ATOM 0 HD21 LEU A 62 0.554 9.209 5.789 1.00 20.24 H new ATOM 0 HD22 LEU A 62 -0.425 8.202 4.695 1.00 20.24 H new ATOM 0 HD23 LEU A 62 -0.909 8.398 6.397 1.00 20.24 H new ATOM 1050 N LYS A 63 2.701 4.194 7.463 1.00 34.24 N ATOM 1051 CA LYS A 63 4.036 3.564 7.337 1.00 63.40 C ATOM 1052 C LYS A 63 3.947 2.045 7.606 1.00 62.34 C ATOM 1053 O LYS A 63 4.785 1.276 7.126 1.00 54.23 O ATOM 1054 CB LYS A 63 5.067 4.209 8.306 1.00 23.14 C ATOM 1055 CG LYS A 63 5.219 5.743 8.192 1.00 43.11 C ATOM 1056 CD LYS A 63 5.672 6.210 6.790 1.00 35.45 C ATOM 1057 CE LYS A 63 5.945 7.722 6.740 1.00 71.00 C ATOM 1058 NZ LYS A 63 7.005 8.116 7.708 1.00 1.21 N ATOM 0 H LYS A 63 2.623 4.840 8.249 1.00 34.24 H new ATOM 0 HA LYS A 63 4.378 3.730 6.315 1.00 63.40 H new ATOM 0 HB2 LYS A 63 4.780 3.965 9.329 1.00 23.14 H new ATOM 0 HB3 LYS A 63 6.040 3.751 8.130 1.00 23.14 H new ATOM 0 HG2 LYS A 63 4.267 6.214 8.434 1.00 43.11 H new ATOM 0 HG3 LYS A 63 5.942 6.086 8.933 1.00 43.11 H new ATOM 0 HD2 LYS A 63 6.575 5.670 6.503 1.00 35.45 H new ATOM 0 HD3 LYS A 63 4.904 5.957 6.059 1.00 35.45 H new ATOM 0 HE2 LYS A 63 6.248 8.005 5.732 1.00 71.00 H new ATOM 0 HE3 LYS A 63 5.027 8.266 6.962 1.00 71.00 H new ATOM 0 HZ1 LYS A 63 7.357 9.065 7.470 1.00 1.21 H new ATOM 0 HZ2 LYS A 63 6.611 8.124 8.670 1.00 1.21 H new ATOM 0 HZ3 LYS A 63 7.789 7.435 7.660 1.00 1.21 H new ATOM 1072 N LYS A 64 2.908 1.632 8.372 1.00 14.03 N ATOM 1073 CA LYS A 64 2.607 0.221 8.645 1.00 13.13 C ATOM 1074 C LYS A 64 2.151 -0.503 7.360 1.00 53.22 C ATOM 1075 O LYS A 64 2.315 -1.713 7.253 1.00 3.24 O ATOM 1076 CB LYS A 64 1.521 0.107 9.746 1.00 33.45 C ATOM 1077 CG LYS A 64 1.864 0.839 11.068 1.00 3.23 C ATOM 1078 CD LYS A 64 3.008 0.191 11.875 1.00 64.52 C ATOM 1079 CE LYS A 64 2.651 -1.220 12.384 1.00 31.42 C ATOM 1080 NZ LYS A 64 1.415 -1.239 13.214 1.00 71.15 N ATOM 0 H LYS A 64 2.256 2.279 8.816 1.00 14.03 H new ATOM 0 HA LYS A 64 3.518 -0.261 9.000 1.00 13.13 H new ATOM 0 HB2 LYS A 64 0.584 0.507 9.357 1.00 33.45 H new ATOM 0 HB3 LYS A 64 1.352 -0.948 9.963 1.00 33.45 H new ATOM 0 HG2 LYS A 64 2.135 1.870 10.839 1.00 3.23 H new ATOM 0 HG3 LYS A 64 0.971 0.876 11.692 1.00 3.23 H new ATOM 0 HD2 LYS A 64 3.900 0.133 11.251 1.00 64.52 H new ATOM 0 HD3 LYS A 64 3.254 0.828 12.725 1.00 64.52 H new ATOM 0 HE2 LYS A 64 2.521 -1.887 11.531 1.00 31.42 H new ATOM 0 HE3 LYS A 64 3.483 -1.611 12.970 1.00 31.42 H new ATOM 0 HZ1 LYS A 64 1.306 -2.175 13.653 1.00 71.15 H new ATOM 0 HZ2 LYS A 64 1.484 -0.514 13.957 1.00 71.15 H new ATOM 0 HZ3 LYS A 64 0.590 -1.041 12.613 1.00 71.15 H new ATOM 1094 N LEU A 65 1.603 0.257 6.381 1.00 71.25 N ATOM 1095 CA LEU A 65 1.234 -0.289 5.049 1.00 64.15 C ATOM 1096 C LEU A 65 2.510 -0.680 4.293 1.00 20.31 C ATOM 1097 O LEU A 65 2.600 -1.776 3.737 1.00 62.52 O ATOM 1098 CB LEU A 65 0.415 0.742 4.205 1.00 13.52 C ATOM 1099 CG LEU A 65 -1.098 0.911 4.541 1.00 64.25 C ATOM 1100 CD1 LEU A 65 -1.882 -0.372 4.213 1.00 62.54 C ATOM 1101 CD2 LEU A 65 -1.311 1.349 6.003 1.00 25.01 C ATOM 0 H LEU A 65 1.406 1.252 6.488 1.00 71.25 H new ATOM 0 HA LEU A 65 0.603 -1.164 5.203 1.00 64.15 H new ATOM 0 HB2 LEU A 65 0.893 1.716 4.309 1.00 13.52 H new ATOM 0 HB3 LEU A 65 0.496 0.457 3.156 1.00 13.52 H new ATOM 0 HG LEU A 65 -1.490 1.709 3.910 1.00 64.25 H new ATOM 0 HD11 LEU A 65 -2.935 -0.228 4.457 1.00 62.54 H new ATOM 0 HD12 LEU A 65 -1.783 -0.598 3.151 1.00 62.54 H new ATOM 0 HD13 LEU A 65 -1.485 -1.201 4.799 1.00 62.54 H new ATOM 0 HD21 LEU A 65 -2.378 1.456 6.199 1.00 25.01 H new ATOM 0 HD22 LEU A 65 -0.893 0.597 6.673 1.00 25.01 H new ATOM 0 HD23 LEU A 65 -0.813 2.304 6.173 1.00 25.01 H new ATOM 1113 N LEU A 66 3.501 0.238 4.323 1.00 13.45 N ATOM 1114 CA LEU A 66 4.832 0.023 3.720 1.00 25.23 C ATOM 1115 C LEU A 66 5.530 -1.171 4.395 1.00 15.41 C ATOM 1116 O LEU A 66 6.204 -1.960 3.741 1.00 15.03 O ATOM 1117 CB LEU A 66 5.714 1.298 3.872 1.00 21.04 C ATOM 1118 CG LEU A 66 5.074 2.646 3.422 1.00 14.04 C ATOM 1119 CD1 LEU A 66 6.030 3.831 3.684 1.00 52.11 C ATOM 1120 CD2 LEU A 66 4.621 2.581 1.951 1.00 3.23 C ATOM 0 H LEU A 66 3.399 1.150 4.767 1.00 13.45 H new ATOM 0 HA LEU A 66 4.699 -0.188 2.659 1.00 25.23 H new ATOM 0 HB2 LEU A 66 6.002 1.390 4.919 1.00 21.04 H new ATOM 0 HB3 LEU A 66 6.630 1.148 3.301 1.00 21.04 H new ATOM 0 HG LEU A 66 4.182 2.816 4.025 1.00 14.04 H new ATOM 0 HD11 LEU A 66 5.557 4.758 3.360 1.00 52.11 H new ATOM 0 HD12 LEU A 66 6.253 3.890 4.749 1.00 52.11 H new ATOM 0 HD13 LEU A 66 6.955 3.682 3.127 1.00 52.11 H new ATOM 0 HD21 LEU A 66 4.178 3.535 1.664 1.00 3.23 H new ATOM 0 HD22 LEU A 66 5.481 2.374 1.314 1.00 3.23 H new ATOM 0 HD23 LEU A 66 3.883 1.788 1.832 1.00 3.23 H new ATOM 1132 N GLU A 67 5.322 -1.267 5.723 1.00 4.23 N ATOM 1133 CA GLU A 67 5.846 -2.329 6.576 1.00 51.53 C ATOM 1134 C GLU A 67 5.251 -3.700 6.198 1.00 32.11 C ATOM 1135 O GLU A 67 5.950 -4.723 6.232 1.00 1.25 O ATOM 1136 CB GLU A 67 5.504 -1.994 8.042 1.00 12.51 C ATOM 1137 CG GLU A 67 6.006 -3.010 9.062 1.00 42.11 C ATOM 1138 CD GLU A 67 5.375 -2.843 10.446 1.00 53.12 C ATOM 1139 OE1 GLU A 67 5.901 -2.062 11.265 1.00 23.23 O ATOM 1140 OE2 GLU A 67 4.344 -3.502 10.710 1.00 35.01 O ATOM 0 H GLU A 67 4.767 -0.583 6.238 1.00 4.23 H new ATOM 0 HA GLU A 67 6.926 -2.391 6.441 1.00 51.53 H new ATOM 0 HB2 GLU A 67 5.924 -1.018 8.285 1.00 12.51 H new ATOM 0 HB3 GLU A 67 4.422 -1.908 8.138 1.00 12.51 H new ATOM 0 HG2 GLU A 67 5.799 -4.015 8.695 1.00 42.11 H new ATOM 0 HG3 GLU A 67 7.089 -2.920 9.151 1.00 42.11 H new ATOM 1147 N ARG A 68 3.951 -3.710 5.847 1.00 62.41 N ATOM 1148 CA ARG A 68 3.264 -4.940 5.438 1.00 61.55 C ATOM 1149 C ARG A 68 3.783 -5.404 4.068 1.00 24.44 C ATOM 1150 O ARG A 68 4.176 -6.553 3.911 1.00 24.11 O ATOM 1151 CB ARG A 68 1.721 -4.762 5.408 1.00 73.21 C ATOM 1152 CG ARG A 68 1.023 -4.463 6.760 1.00 64.42 C ATOM 1153 CD ARG A 68 1.286 -5.506 7.868 1.00 34.35 C ATOM 1154 NE ARG A 68 2.611 -5.364 8.520 1.00 45.44 N ATOM 1155 CZ ARG A 68 3.445 -6.384 8.820 1.00 51.42 C ATOM 1156 NH1 ARG A 68 3.126 -7.640 8.535 1.00 20.43 N ATOM 1157 NH2 ARG A 68 4.598 -6.144 9.417 1.00 52.22 N ATOM 0 H ARG A 68 3.360 -2.879 5.840 1.00 62.41 H new ATOM 0 HA ARG A 68 3.484 -5.706 6.182 1.00 61.55 H new ATOM 0 HB2 ARG A 68 1.486 -3.951 4.718 1.00 73.21 H new ATOM 0 HB3 ARG A 68 1.283 -5.670 4.993 1.00 73.21 H new ATOM 0 HG2 ARG A 68 1.352 -3.486 7.114 1.00 64.42 H new ATOM 0 HG3 ARG A 68 -0.052 -4.396 6.591 1.00 64.42 H new ATOM 0 HD2 ARG A 68 0.507 -5.422 8.626 1.00 34.35 H new ATOM 0 HD3 ARG A 68 1.207 -6.505 7.440 1.00 34.35 H new ATOM 0 HE ARG A 68 2.917 -4.421 8.761 1.00 45.44 H new ATOM 0 HH11 ARG A 68 2.237 -7.850 8.081 1.00 20.43 H new ATOM 0 HH12 ARG A 68 3.770 -8.396 8.770 1.00 20.43 H new ATOM 0 HH21 ARG A 68 4.861 -5.187 9.653 1.00 52.22 H new ATOM 0 HH22 ARG A 68 5.226 -6.916 9.642 1.00 52.22 H new ATOM 1171 N ILE A 69 3.832 -4.471 3.102 1.00 74.41 N ATOM 1172 CA ILE A 69 4.263 -4.754 1.715 1.00 24.10 C ATOM 1173 C ILE A 69 5.726 -5.252 1.687 1.00 30.35 C ATOM 1174 O ILE A 69 6.049 -6.256 1.022 1.00 0.33 O ATOM 1175 CB ILE A 69 4.092 -3.471 0.809 1.00 75.55 C ATOM 1176 CG1 ILE A 69 2.601 -3.000 0.804 1.00 44.03 C ATOM 1177 CG2 ILE A 69 4.611 -3.703 -0.636 1.00 64.01 C ATOM 1178 CD1 ILE A 69 2.359 -1.641 0.162 1.00 71.43 C ATOM 0 H ILE A 69 3.574 -3.496 3.257 1.00 74.41 H new ATOM 0 HA ILE A 69 3.628 -5.544 1.314 1.00 24.10 H new ATOM 0 HB ILE A 69 4.705 -2.680 1.241 1.00 75.55 H new ATOM 0 HG12 ILE A 69 2.002 -3.745 0.280 1.00 44.03 H new ATOM 0 HG13 ILE A 69 2.242 -2.968 1.833 1.00 44.03 H new ATOM 0 HG21 ILE A 69 4.473 -2.795 -1.222 1.00 64.01 H new ATOM 0 HG22 ILE A 69 5.670 -3.958 -0.606 1.00 64.01 H new ATOM 0 HG23 ILE A 69 4.054 -4.520 -1.096 1.00 64.01 H new ATOM 0 HD11 ILE A 69 1.297 -1.402 0.207 1.00 71.43 H new ATOM 0 HD12 ILE A 69 2.925 -0.879 0.698 1.00 71.43 H new ATOM 0 HD13 ILE A 69 2.682 -1.668 -0.879 1.00 71.43 H new ATOM 1190 N ARG A 70 6.600 -4.582 2.473 1.00 45.03 N ATOM 1191 CA ARG A 70 8.037 -4.900 2.484 1.00 22.45 C ATOM 1192 C ARG A 70 8.291 -6.321 3.022 1.00 3.14 C ATOM 1193 O ARG A 70 9.114 -7.046 2.467 1.00 25.01 O ATOM 1194 CB ARG A 70 8.872 -3.863 3.272 1.00 50.42 C ATOM 1195 CG ARG A 70 8.660 -3.846 4.793 1.00 25.21 C ATOM 1196 CD ARG A 70 9.582 -2.847 5.503 1.00 34.03 C ATOM 1197 NE ARG A 70 10.983 -3.177 5.229 1.00 15.31 N ATOM 1198 CZ ARG A 70 11.960 -2.308 4.940 1.00 75.21 C ATOM 1199 NH1 ARG A 70 11.731 -0.988 4.898 1.00 12.33 N ATOM 1200 NH2 ARG A 70 13.164 -2.779 4.649 1.00 54.15 N ATOM 0 H ARG A 70 6.333 -3.824 3.101 1.00 45.03 H new ATOM 0 HA ARG A 70 8.368 -4.856 1.446 1.00 22.45 H new ATOM 0 HB2 ARG A 70 9.928 -4.049 3.074 1.00 50.42 H new ATOM 0 HB3 ARG A 70 8.645 -2.871 2.882 1.00 50.42 H new ATOM 0 HG2 ARG A 70 7.622 -3.594 5.009 1.00 25.21 H new ATOM 0 HG3 ARG A 70 8.836 -4.845 5.192 1.00 25.21 H new ATOM 0 HD2 ARG A 70 9.365 -1.834 5.163 1.00 34.03 H new ATOM 0 HD3 ARG A 70 9.398 -2.869 6.577 1.00 34.03 H new ATOM 0 HE ARG A 70 11.239 -4.164 5.262 1.00 15.31 H new ATOM 0 HH11 ARG A 70 10.797 -0.626 5.089 1.00 12.33 H new ATOM 0 HH12 ARG A 70 12.491 -0.345 4.676 1.00 12.33 H new ATOM 0 HH21 ARG A 70 13.332 -3.785 4.648 1.00 54.15 H new ATOM 0 HH22 ARG A 70 13.923 -2.135 4.426 1.00 54.15 H new ATOM 1214 N GLU A 71 7.541 -6.747 4.072 1.00 71.53 N ATOM 1215 CA GLU A 71 7.724 -8.092 4.647 1.00 72.54 C ATOM 1216 C GLU A 71 7.213 -9.165 3.679 1.00 64.43 C ATOM 1217 O GLU A 71 7.653 -10.313 3.763 1.00 70.21 O ATOM 1218 CB GLU A 71 7.105 -8.218 6.079 1.00 74.14 C ATOM 1219 CG GLU A 71 5.558 -8.135 6.211 1.00 12.21 C ATOM 1220 CD GLU A 71 4.775 -9.463 6.023 1.00 53.22 C ATOM 1221 OE1 GLU A 71 3.524 -9.419 5.984 1.00 23.25 O ATOM 1222 OE2 GLU A 71 5.387 -10.558 5.957 1.00 13.40 O ATOM 0 H GLU A 71 6.820 -6.186 4.525 1.00 71.53 H new ATOM 0 HA GLU A 71 8.793 -8.257 4.781 1.00 72.54 H new ATOM 0 HB2 GLU A 71 7.426 -9.171 6.500 1.00 74.14 H new ATOM 0 HB3 GLU A 71 7.537 -7.433 6.700 1.00 74.14 H new ATOM 0 HG2 GLU A 71 5.321 -7.735 7.197 1.00 12.21 H new ATOM 0 HG3 GLU A 71 5.191 -7.416 5.479 1.00 12.21 H new ATOM 1229 N LYS A 72 6.311 -8.776 2.724 1.00 53.01 N ATOM 1230 CA LYS A 72 5.831 -9.708 1.686 1.00 71.22 C ATOM 1231 C LYS A 72 7.012 -10.008 0.748 1.00 74.11 C ATOM 1232 O LYS A 72 7.453 -11.147 0.620 1.00 21.31 O ATOM 1233 CB LYS A 72 4.649 -9.135 0.831 1.00 3.24 C ATOM 1234 CG LYS A 72 3.517 -8.429 1.583 1.00 74.24 C ATOM 1235 CD LYS A 72 2.783 -9.307 2.606 1.00 62.44 C ATOM 1236 CE LYS A 72 1.624 -8.549 3.269 1.00 15.54 C ATOM 1237 NZ LYS A 72 0.986 -9.335 4.356 1.00 24.02 N ATOM 0 H LYS A 72 5.916 -7.838 2.663 1.00 53.01 H new ATOM 0 HA LYS A 72 5.454 -10.599 2.188 1.00 71.22 H new ATOM 0 HB2 LYS A 72 5.065 -8.432 0.109 1.00 3.24 H new ATOM 0 HB3 LYS A 72 4.215 -9.957 0.262 1.00 3.24 H new ATOM 0 HG2 LYS A 72 3.927 -7.560 2.098 1.00 74.24 H new ATOM 0 HG3 LYS A 72 2.793 -8.057 0.858 1.00 74.24 H new ATOM 0 HD2 LYS A 72 2.400 -10.200 2.112 1.00 62.44 H new ATOM 0 HD3 LYS A 72 3.485 -9.641 3.370 1.00 62.44 H new ATOM 0 HE2 LYS A 72 1.993 -7.607 3.673 1.00 15.54 H new ATOM 0 HE3 LYS A 72 0.876 -8.301 2.516 1.00 15.54 H new ATOM 0 HZ1 LYS A 72 0.188 -8.797 4.751 1.00 24.02 H new ATOM 0 HZ2 LYS A 72 0.640 -10.238 3.974 1.00 24.02 H new ATOM 0 HZ3 LYS A 72 1.683 -9.521 5.105 1.00 24.02 H new ATOM 1251 N ILE A 73 7.552 -8.930 0.149 1.00 61.50 N ATOM 1252 CA ILE A 73 8.581 -9.024 -0.910 1.00 63.30 C ATOM 1253 C ILE A 73 9.925 -9.582 -0.374 1.00 12.04 C ATOM 1254 O ILE A 73 10.718 -10.131 -1.137 1.00 11.42 O ATOM 1255 CB ILE A 73 8.760 -7.633 -1.661 1.00 71.24 C ATOM 1256 CG1 ILE A 73 9.226 -6.463 -0.723 1.00 31.33 C ATOM 1257 CG2 ILE A 73 7.439 -7.236 -2.362 1.00 62.34 C ATOM 1258 CD1 ILE A 73 10.723 -6.370 -0.481 1.00 42.54 C ATOM 0 H ILE A 73 7.290 -7.972 0.382 1.00 61.50 H new ATOM 0 HA ILE A 73 8.227 -9.746 -1.646 1.00 63.30 H new ATOM 0 HB ILE A 73 9.554 -7.784 -2.392 1.00 71.24 H new ATOM 0 HG12 ILE A 73 8.887 -5.520 -1.152 1.00 31.33 H new ATOM 0 HG13 ILE A 73 8.727 -6.573 0.240 1.00 31.33 H new ATOM 0 HG21 ILE A 73 7.571 -6.283 -2.874 1.00 62.34 H new ATOM 0 HG22 ILE A 73 7.168 -8.003 -3.088 1.00 62.34 H new ATOM 0 HG23 ILE A 73 6.647 -7.143 -1.619 1.00 62.34 H new ATOM 0 HD11 ILE A 73 10.933 -5.529 0.179 1.00 42.54 H new ATOM 0 HD12 ILE A 73 11.075 -7.292 -0.017 1.00 42.54 H new ATOM 0 HD13 ILE A 73 11.237 -6.223 -1.431 1.00 42.54 H new ATOM 1270 N GLU A 74 10.154 -9.432 0.955 1.00 42.41 N ATOM 1271 CA GLU A 74 11.371 -9.931 1.647 1.00 5.23 C ATOM 1272 C GLU A 74 11.270 -11.435 1.949 1.00 44.00 C ATOM 1273 O GLU A 74 12.207 -12.194 1.647 1.00 71.43 O ATOM 1274 CB GLU A 74 11.636 -9.132 2.961 1.00 65.43 C ATOM 1275 CG GLU A 74 12.148 -7.698 2.730 1.00 30.55 C ATOM 1276 CD GLU A 74 12.356 -6.875 4.012 1.00 53.11 C ATOM 1277 OE1 GLU A 74 12.997 -7.373 4.960 1.00 11.10 O ATOM 1278 OE2 GLU A 74 11.922 -5.703 4.058 1.00 55.34 O ATOM 0 H GLU A 74 9.499 -8.961 1.579 1.00 42.41 H new ATOM 0 HA GLU A 74 12.213 -9.777 0.972 1.00 5.23 H new ATOM 0 HB2 GLU A 74 10.713 -9.089 3.540 1.00 65.43 H new ATOM 0 HB3 GLU A 74 12.365 -9.674 3.563 1.00 65.43 H new ATOM 0 HG2 GLU A 74 13.093 -7.747 2.189 1.00 30.55 H new ATOM 0 HG3 GLU A 74 11.440 -7.173 2.089 1.00 30.55 H new ATOM 1285 N ARG A 75 10.134 -11.863 2.556 1.00 4.31 N ATOM 1286 CA ARG A 75 9.926 -13.283 2.933 1.00 3.35 C ATOM 1287 C ARG A 75 9.892 -14.172 1.663 1.00 24.13 C ATOM 1288 O ARG A 75 10.426 -15.280 1.651 1.00 71.11 O ATOM 1289 CB ARG A 75 8.614 -13.454 3.774 1.00 32.23 C ATOM 1290 CG ARG A 75 7.314 -13.367 2.948 1.00 23.43 C ATOM 1291 CD ARG A 75 6.024 -13.324 3.772 1.00 63.52 C ATOM 1292 NE ARG A 75 4.849 -13.332 2.882 1.00 70.02 N ATOM 1293 CZ ARG A 75 3.665 -12.774 3.150 1.00 44.33 C ATOM 1294 NH1 ARG A 75 3.454 -12.130 4.299 1.00 32.24 N ATOM 1295 NH2 ARG A 75 2.694 -12.846 2.248 1.00 32.14 N ATOM 0 H ARG A 75 9.354 -11.250 2.793 1.00 4.31 H new ATOM 0 HA ARG A 75 10.761 -13.602 3.557 1.00 3.35 H new ATOM 0 HB2 ARG A 75 8.645 -14.418 4.281 1.00 32.23 H new ATOM 0 HB3 ARG A 75 8.590 -12.687 4.549 1.00 32.23 H new ATOM 0 HG2 ARG A 75 7.358 -12.475 2.323 1.00 23.43 H new ATOM 0 HG3 ARG A 75 7.270 -14.225 2.277 1.00 23.43 H new ATOM 0 HD2 ARG A 75 5.985 -14.181 4.445 1.00 63.52 H new ATOM 0 HD3 ARG A 75 6.011 -12.429 4.394 1.00 63.52 H new ATOM 0 HE ARG A 75 4.948 -13.805 1.984 1.00 70.02 H new ATOM 0 HH11 ARG A 75 4.202 -12.058 4.988 1.00 32.24 H new ATOM 0 HH12 ARG A 75 2.544 -11.709 4.488 1.00 32.24 H new ATOM 0 HH21 ARG A 75 2.856 -13.324 1.361 1.00 32.14 H new ATOM 0 HH22 ARG A 75 1.786 -12.424 2.441 1.00 32.14 H new ATOM 1309 N GLU A 76 9.279 -13.633 0.595 1.00 73.35 N ATOM 1310 CA GLU A 76 9.134 -14.316 -0.694 1.00 2.51 C ATOM 1311 C GLU A 76 10.467 -14.280 -1.452 1.00 11.45 C ATOM 1312 O GLU A 76 10.955 -15.314 -1.934 1.00 33.43 O ATOM 1313 CB GLU A 76 8.008 -13.628 -1.519 1.00 41.23 C ATOM 1314 CG GLU A 76 6.592 -13.730 -0.901 1.00 51.11 C ATOM 1315 CD GLU A 76 5.982 -15.135 -0.983 1.00 3.32 C ATOM 1316 OE1 GLU A 76 6.133 -15.925 -0.029 1.00 71.11 O ATOM 1317 OE2 GLU A 76 5.342 -15.452 -2.012 1.00 63.31 O ATOM 0 H GLU A 76 8.867 -12.700 0.607 1.00 73.35 H new ATOM 0 HA GLU A 76 8.860 -15.359 -0.532 1.00 2.51 H new ATOM 0 HB2 GLU A 76 8.260 -12.575 -1.642 1.00 41.23 H new ATOM 0 HB3 GLU A 76 7.986 -14.069 -2.515 1.00 41.23 H new ATOM 0 HG2 GLU A 76 6.639 -13.425 0.144 1.00 51.11 H new ATOM 0 HG3 GLU A 76 5.932 -13.027 -1.409 1.00 51.11 H new ATOM 1324 N GLY A 77 11.062 -13.073 -1.518 1.00 50.51 N ATOM 1325 CA GLY A 77 12.229 -12.820 -2.367 1.00 41.21 C ATOM 1326 C GLY A 77 11.911 -12.990 -3.851 1.00 75.21 C ATOM 1327 O GLY A 77 12.786 -13.320 -4.659 1.00 51.51 O ATOM 0 H GLY A 77 10.748 -12.259 -0.989 1.00 50.51 H new ATOM 0 HA2 GLY A 77 12.593 -11.808 -2.189 1.00 41.21 H new ATOM 0 HA3 GLY A 77 13.033 -13.502 -2.089 1.00 41.21 H new ATOM 1331 N SER A 78 10.631 -12.767 -4.197 1.00 51.14 N ATOM 1332 CA SER A 78 10.088 -13.009 -5.537 1.00 23.13 C ATOM 1333 C SER A 78 9.871 -11.671 -6.268 1.00 22.44 C ATOM 1334 O SER A 78 9.272 -10.740 -5.713 1.00 34.21 O ATOM 1335 CB SER A 78 8.751 -13.784 -5.427 1.00 33.31 C ATOM 1336 OG SER A 78 8.906 -15.019 -4.739 1.00 74.12 O ATOM 0 H SER A 78 9.938 -12.408 -3.541 1.00 51.14 H new ATOM 0 HA SER A 78 10.798 -13.607 -6.109 1.00 23.13 H new ATOM 0 HB2 SER A 78 8.017 -13.169 -4.907 1.00 33.31 H new ATOM 0 HB3 SER A 78 8.358 -13.972 -6.426 1.00 33.31 H new ATOM 0 HG SER A 78 8.801 -15.761 -5.371 1.00 74.12 H new ATOM 1342 N SER A 79 10.358 -11.605 -7.519 1.00 33.04 N ATOM 1343 CA SER A 79 10.166 -10.455 -8.424 1.00 21.25 C ATOM 1344 C SER A 79 8.744 -10.464 -9.041 1.00 65.50 C ATOM 1345 O SER A 79 8.335 -9.505 -9.707 1.00 13.51 O ATOM 1346 CB SER A 79 11.250 -10.510 -9.519 1.00 1.54 C ATOM 1347 OG SER A 79 12.549 -10.567 -8.947 1.00 25.44 O ATOM 0 H SER A 79 10.904 -12.358 -7.937 1.00 33.04 H new ATOM 0 HA SER A 79 10.261 -9.525 -7.863 1.00 21.25 H new ATOM 0 HB2 SER A 79 11.089 -11.383 -10.152 1.00 1.54 H new ATOM 0 HB3 SER A 79 11.169 -9.632 -10.160 1.00 1.54 H new ATOM 0 HG SER A 79 13.219 -10.603 -9.661 1.00 25.44 H new ATOM 1353 N GLU A 80 8.013 -11.573 -8.823 1.00 20.02 N ATOM 1354 CA GLU A 80 6.599 -11.701 -9.201 1.00 14.12 C ATOM 1355 C GLU A 80 5.739 -10.994 -8.130 1.00 60.01 C ATOM 1356 O GLU A 80 5.225 -11.638 -7.223 1.00 44.13 O ATOM 1357 CB GLU A 80 6.224 -13.216 -9.338 1.00 24.11 C ATOM 1358 CG GLU A 80 4.781 -13.510 -9.815 1.00 54.15 C ATOM 1359 CD GLU A 80 4.434 -12.891 -11.177 1.00 74.20 C ATOM 1360 OE1 GLU A 80 4.910 -13.403 -12.213 1.00 32.30 O ATOM 1361 OE2 GLU A 80 3.676 -11.899 -11.223 1.00 41.34 O ATOM 0 H GLU A 80 8.392 -12.408 -8.377 1.00 20.02 H new ATOM 0 HA GLU A 80 6.413 -11.229 -10.166 1.00 14.12 H new ATOM 0 HB2 GLU A 80 6.920 -13.682 -10.036 1.00 24.11 H new ATOM 0 HB3 GLU A 80 6.372 -13.697 -8.371 1.00 24.11 H new ATOM 0 HG2 GLU A 80 4.641 -14.589 -9.872 1.00 54.15 H new ATOM 0 HG3 GLU A 80 4.080 -13.137 -9.069 1.00 54.15 H new ATOM 1368 N VAL A 81 5.645 -9.652 -8.211 1.00 52.35 N ATOM 1369 CA VAL A 81 4.922 -8.829 -7.209 1.00 30.51 C ATOM 1370 C VAL A 81 3.934 -7.861 -7.894 1.00 54.10 C ATOM 1371 O VAL A 81 4.207 -7.314 -8.975 1.00 61.21 O ATOM 1372 CB VAL A 81 5.914 -8.037 -6.267 1.00 53.23 C ATOM 1373 CG1 VAL A 81 6.871 -7.129 -7.066 1.00 3.22 C ATOM 1374 CG2 VAL A 81 5.150 -7.245 -5.166 1.00 51.22 C ATOM 0 H VAL A 81 6.063 -9.107 -8.965 1.00 52.35 H new ATOM 0 HA VAL A 81 4.354 -9.516 -6.583 1.00 30.51 H new ATOM 0 HB VAL A 81 6.533 -8.778 -5.762 1.00 53.23 H new ATOM 0 HG11 VAL A 81 7.534 -6.604 -6.378 1.00 3.22 H new ATOM 0 HG12 VAL A 81 7.464 -7.737 -7.749 1.00 3.22 H new ATOM 0 HG13 VAL A 81 6.292 -6.403 -7.636 1.00 3.22 H new ATOM 0 HG21 VAL A 81 5.865 -6.713 -4.538 1.00 51.22 H new ATOM 0 HG22 VAL A 81 4.476 -6.528 -5.635 1.00 51.22 H new ATOM 0 HG23 VAL A 81 4.574 -7.938 -4.553 1.00 51.22 H new ATOM 1384 N GLU A 82 2.773 -7.702 -7.250 1.00 35.23 N ATOM 1385 CA GLU A 82 1.693 -6.802 -7.659 1.00 15.05 C ATOM 1386 C GLU A 82 1.188 -6.056 -6.414 1.00 34.42 C ATOM 1387 O GLU A 82 1.056 -6.663 -5.353 1.00 2.54 O ATOM 1388 CB GLU A 82 0.527 -7.619 -8.294 1.00 10.25 C ATOM 1389 CG GLU A 82 -0.707 -6.795 -8.718 1.00 44.22 C ATOM 1390 CD GLU A 82 -0.386 -5.747 -9.795 1.00 10.55 C ATOM 1391 OE1 GLU A 82 -0.044 -4.593 -9.439 1.00 34.41 O ATOM 1392 OE2 GLU A 82 -0.460 -6.075 -11.004 1.00 14.10 O ATOM 0 H GLU A 82 2.553 -8.217 -6.397 1.00 35.23 H new ATOM 0 HA GLU A 82 2.061 -6.092 -8.400 1.00 15.05 H new ATOM 0 HB2 GLU A 82 0.909 -8.145 -9.169 1.00 10.25 H new ATOM 0 HB3 GLU A 82 0.208 -8.378 -7.580 1.00 10.25 H new ATOM 0 HG2 GLU A 82 -1.477 -7.470 -9.093 1.00 44.22 H new ATOM 0 HG3 GLU A 82 -1.121 -6.294 -7.843 1.00 44.22 H new ATOM 1399 N VAL A 83 0.936 -4.742 -6.552 1.00 21.13 N ATOM 1400 CA VAL A 83 0.309 -3.909 -5.502 1.00 32.10 C ATOM 1401 C VAL A 83 -0.710 -2.963 -6.184 1.00 4.02 C ATOM 1402 O VAL A 83 -0.322 -2.040 -6.903 1.00 54.11 O ATOM 1403 CB VAL A 83 1.371 -3.051 -4.680 1.00 42.02 C ATOM 1404 CG1 VAL A 83 0.677 -2.138 -3.638 1.00 43.32 C ATOM 1405 CG2 VAL A 83 2.452 -3.944 -4.005 1.00 10.24 C ATOM 0 H VAL A 83 1.162 -4.222 -7.400 1.00 21.13 H new ATOM 0 HA VAL A 83 -0.179 -4.571 -4.786 1.00 32.10 H new ATOM 0 HB VAL A 83 1.883 -2.413 -5.400 1.00 42.02 H new ATOM 0 HG11 VAL A 83 1.430 -1.567 -3.095 1.00 43.32 H new ATOM 0 HG12 VAL A 83 0.000 -1.453 -4.148 1.00 43.32 H new ATOM 0 HG13 VAL A 83 0.111 -2.751 -2.936 1.00 43.32 H new ATOM 0 HG21 VAL A 83 3.153 -3.315 -3.457 1.00 10.24 H new ATOM 0 HG22 VAL A 83 1.972 -4.638 -3.316 1.00 10.24 H new ATOM 0 HG23 VAL A 83 2.989 -4.505 -4.769 1.00 10.24 H new ATOM 1415 N ASN A 84 -2.014 -3.219 -5.972 1.00 44.54 N ATOM 1416 CA ASN A 84 -3.100 -2.333 -6.441 1.00 4.35 C ATOM 1417 C ASN A 84 -3.643 -1.546 -5.246 1.00 74.54 C ATOM 1418 O ASN A 84 -4.298 -2.116 -4.374 1.00 74.21 O ATOM 1419 CB ASN A 84 -4.247 -3.147 -7.130 1.00 73.01 C ATOM 1420 CG ASN A 84 -3.969 -3.568 -8.584 1.00 70.02 C ATOM 1421 OD1 ASN A 84 -4.895 -3.682 -9.396 1.00 30.25 O ATOM 1422 ND2 ASN A 84 -2.717 -3.810 -8.935 1.00 75.34 N ATOM 0 H ASN A 84 -2.346 -4.044 -5.472 1.00 44.54 H new ATOM 0 HA ASN A 84 -2.700 -1.647 -7.188 1.00 4.35 H new ATOM 0 HB2 ASN A 84 -4.440 -4.043 -6.540 1.00 73.01 H new ATOM 0 HB3 ASN A 84 -5.158 -2.549 -7.110 1.00 73.01 H new ATOM 0 HD21 ASN A 84 -2.501 -4.096 -9.890 1.00 75.34 H new ATOM 0 HD22 ASN A 84 -1.967 -3.710 -8.251 1.00 75.34 H new ATOM 1429 N VAL A 85 -3.342 -0.243 -5.215 1.00 45.22 N ATOM 1430 CA VAL A 85 -3.834 0.681 -4.187 1.00 24.41 C ATOM 1431 C VAL A 85 -5.119 1.357 -4.708 1.00 1.42 C ATOM 1432 O VAL A 85 -5.074 2.108 -5.672 1.00 21.01 O ATOM 1433 CB VAL A 85 -2.738 1.758 -3.821 1.00 0.53 C ATOM 1434 CG1 VAL A 85 -3.274 2.799 -2.808 1.00 61.32 C ATOM 1435 CG2 VAL A 85 -1.444 1.075 -3.301 1.00 34.33 C ATOM 0 H VAL A 85 -2.744 0.204 -5.910 1.00 45.22 H new ATOM 0 HA VAL A 85 -4.056 0.127 -3.275 1.00 24.41 H new ATOM 0 HB VAL A 85 -2.489 2.299 -4.734 1.00 0.53 H new ATOM 0 HG11 VAL A 85 -2.491 3.523 -2.581 1.00 61.32 H new ATOM 0 HG12 VAL A 85 -4.132 3.316 -3.237 1.00 61.32 H new ATOM 0 HG13 VAL A 85 -3.576 2.293 -1.891 1.00 61.32 H new ATOM 0 HG21 VAL A 85 -0.704 1.837 -3.055 1.00 34.33 H new ATOM 0 HG22 VAL A 85 -1.674 0.491 -2.409 1.00 34.33 H new ATOM 0 HG23 VAL A 85 -1.045 0.417 -4.073 1.00 34.33 H new ATOM 1445 N HIS A 86 -6.260 1.018 -4.095 1.00 30.42 N ATOM 1446 CA HIS A 86 -7.584 1.595 -4.422 1.00 2.41 C ATOM 1447 C HIS A 86 -7.925 2.671 -3.381 1.00 55.33 C ATOM 1448 O HIS A 86 -7.547 2.519 -2.232 1.00 0.22 O ATOM 1449 CB HIS A 86 -8.675 0.487 -4.396 1.00 10.13 C ATOM 1450 CG HIS A 86 -8.522 -0.599 -5.441 1.00 50.11 C ATOM 1451 ND1 HIS A 86 -9.535 -0.951 -6.315 1.00 13.31 N ATOM 1452 CD2 HIS A 86 -7.485 -1.427 -5.736 1.00 24.44 C ATOM 1453 CE1 HIS A 86 -9.131 -1.933 -7.090 1.00 30.12 C ATOM 1454 NE2 HIS A 86 -7.896 -2.244 -6.762 1.00 51.14 N ATOM 0 H HIS A 86 -6.297 0.326 -3.346 1.00 30.42 H new ATOM 0 HA HIS A 86 -7.552 2.032 -5.420 1.00 2.41 H new ATOM 0 HB2 HIS A 86 -8.673 0.022 -3.410 1.00 10.13 H new ATOM 0 HB3 HIS A 86 -9.650 0.957 -4.525 1.00 10.13 H new ATOM 0 HD2 HIS A 86 -6.519 -1.440 -5.254 1.00 24.44 H new ATOM 0 HE1 HIS A 86 -9.715 -2.405 -7.866 1.00 30.12 H new ATOM 0 HE2 HIS A 86 -7.334 -2.974 -7.199 1.00 51.14 H new ATOM 1463 N SER A 87 -8.603 3.757 -3.789 1.00 64.13 N ATOM 1464 CA SER A 87 -9.118 4.781 -2.855 1.00 64.10 C ATOM 1465 C SER A 87 -10.215 5.626 -3.533 1.00 14.24 C ATOM 1466 O SER A 87 -9.918 6.423 -4.436 1.00 23.03 O ATOM 1467 CB SER A 87 -7.971 5.684 -2.323 1.00 42.10 C ATOM 1468 OG SER A 87 -7.287 6.332 -3.378 1.00 73.25 O ATOM 0 H SER A 87 -8.810 3.952 -4.768 1.00 64.13 H new ATOM 0 HA SER A 87 -9.558 4.269 -2.000 1.00 64.10 H new ATOM 0 HB2 SER A 87 -8.380 6.430 -1.642 1.00 42.10 H new ATOM 0 HB3 SER A 87 -7.268 5.080 -1.749 1.00 42.10 H new ATOM 0 HG SER A 87 -7.925 6.577 -4.080 1.00 73.25 H new ATOM 1474 N GLY A 88 -11.485 5.373 -3.147 1.00 60.05 N ATOM 1475 CA GLY A 88 -12.618 6.255 -3.478 1.00 41.21 C ATOM 1476 C GLY A 88 -12.944 6.400 -4.970 1.00 22.35 C ATOM 1477 O GLY A 88 -13.669 7.324 -5.354 1.00 30.52 O ATOM 0 H GLY A 88 -11.749 4.554 -2.599 1.00 60.05 H new ATOM 0 HA2 GLY A 88 -13.505 5.881 -2.967 1.00 41.21 H new ATOM 0 HA3 GLY A 88 -12.412 7.246 -3.074 1.00 41.21 H new ATOM 1481 N GLY A 89 -12.417 5.487 -5.813 1.00 41.22 N ATOM 1482 CA GLY A 89 -12.682 5.494 -7.263 1.00 20.42 C ATOM 1483 C GLY A 89 -11.419 5.421 -8.120 1.00 63.02 C ATOM 1484 O GLY A 89 -11.511 5.189 -9.331 1.00 40.20 O ATOM 0 H GLY A 89 -11.802 4.732 -5.509 1.00 41.22 H new ATOM 0 HA2 GLY A 89 -13.327 4.650 -7.509 1.00 20.42 H new ATOM 0 HA3 GLY A 89 -13.231 6.400 -7.518 1.00 20.42 H new ATOM 1488 N GLN A 90 -10.231 5.621 -7.508 1.00 13.14 N ATOM 1489 CA GLN A 90 -8.931 5.561 -8.222 1.00 53.21 C ATOM 1490 C GLN A 90 -8.115 4.323 -7.795 1.00 31.43 C ATOM 1491 O GLN A 90 -8.187 3.901 -6.642 1.00 2.10 O ATOM 1492 CB GLN A 90 -8.115 6.839 -7.941 1.00 63.32 C ATOM 1493 CG GLN A 90 -8.764 8.148 -8.428 1.00 35.40 C ATOM 1494 CD GLN A 90 -7.816 9.353 -8.420 1.00 2.55 C ATOM 1495 OE1 GLN A 90 -8.230 10.485 -8.180 1.00 43.32 O ATOM 1496 NE2 GLN A 90 -6.540 9.130 -8.722 1.00 13.22 N ATOM 0 H GLN A 90 -10.143 5.827 -6.513 1.00 13.14 H new ATOM 0 HA GLN A 90 -9.138 5.485 -9.289 1.00 53.21 H new ATOM 0 HB2 GLN A 90 -7.944 6.914 -6.867 1.00 63.32 H new ATOM 0 HB3 GLN A 90 -7.138 6.739 -8.413 1.00 63.32 H new ATOM 0 HG2 GLN A 90 -9.140 8.001 -9.441 1.00 35.40 H new ATOM 0 HG3 GLN A 90 -9.625 8.371 -7.798 1.00 35.40 H new ATOM 0 HE21 GLN A 90 -6.220 8.181 -8.917 1.00 13.22 H new ATOM 0 HE22 GLN A 90 -5.881 9.908 -8.758 1.00 13.22 H new ATOM 1505 N THR A 91 -7.322 3.760 -8.735 1.00 45.51 N ATOM 1506 CA THR A 91 -6.460 2.591 -8.483 1.00 42.12 C ATOM 1507 C THR A 91 -5.090 2.760 -9.182 1.00 43.13 C ATOM 1508 O THR A 91 -5.027 3.068 -10.377 1.00 13.54 O ATOM 1509 CB THR A 91 -7.146 1.265 -8.957 1.00 11.21 C ATOM 1510 OG1 THR A 91 -8.384 1.064 -8.241 1.00 23.34 O ATOM 1511 CG2 THR A 91 -6.236 0.031 -8.756 1.00 0.03 C ATOM 0 H THR A 91 -7.264 4.108 -9.692 1.00 45.51 H new ATOM 0 HA THR A 91 -6.300 2.526 -7.407 1.00 42.12 H new ATOM 0 HB THR A 91 -7.341 1.369 -10.024 1.00 11.21 H new ATOM 0 HG1 THR A 91 -8.883 0.327 -8.651 1.00 23.34 H new ATOM 0 HG21 THR A 91 -6.755 -0.864 -9.099 1.00 0.03 H new ATOM 0 HG22 THR A 91 -5.317 0.159 -9.328 1.00 0.03 H new ATOM 0 HG23 THR A 91 -5.993 -0.074 -7.699 1.00 0.03 H new ATOM 1519 N TRP A 92 -4.003 2.553 -8.414 1.00 44.33 N ATOM 1520 CA TRP A 92 -2.615 2.629 -8.908 1.00 53.02 C ATOM 1521 C TRP A 92 -1.992 1.221 -8.916 1.00 41.33 C ATOM 1522 O TRP A 92 -2.028 0.518 -7.900 1.00 33.01 O ATOM 1523 CB TRP A 92 -1.782 3.587 -8.018 1.00 32.44 C ATOM 1524 CG TRP A 92 -2.302 5.009 -7.985 1.00 35.11 C ATOM 1525 CD1 TRP A 92 -1.907 6.056 -8.771 1.00 22.44 C ATOM 1526 CD2 TRP A 92 -3.324 5.527 -7.123 1.00 30.14 C ATOM 1527 NE1 TRP A 92 -2.622 7.181 -8.451 1.00 34.22 N ATOM 1528 CE2 TRP A 92 -3.497 6.881 -7.441 1.00 10.44 C ATOM 1529 CE3 TRP A 92 -4.104 4.970 -6.117 1.00 64.31 C ATOM 1530 CZ2 TRP A 92 -4.422 7.683 -6.787 1.00 30.30 C ATOM 1531 CZ3 TRP A 92 -5.020 5.761 -5.467 1.00 33.13 C ATOM 1532 CH2 TRP A 92 -5.174 7.109 -5.804 1.00 14.22 C ATOM 0 H TRP A 92 -4.065 2.326 -7.422 1.00 44.33 H new ATOM 0 HA TRP A 92 -2.616 3.021 -9.925 1.00 53.02 H new ATOM 0 HB2 TRP A 92 -1.762 3.195 -7.001 1.00 32.44 H new ATOM 0 HB3 TRP A 92 -0.753 3.596 -8.377 1.00 32.44 H new ATOM 0 HD1 TRP A 92 -1.143 6.004 -9.533 1.00 22.44 H new ATOM 0 HE1 TRP A 92 -2.519 8.094 -8.894 1.00 34.22 H new ATOM 0 HE3 TRP A 92 -3.992 3.930 -5.850 1.00 64.31 H new ATOM 0 HZ2 TRP A 92 -4.542 8.724 -7.047 1.00 30.30 H new ATOM 0 HZ3 TRP A 92 -5.630 5.335 -4.684 1.00 33.13 H new ATOM 0 HH2 TRP A 92 -5.902 7.707 -5.276 1.00 14.22 H new ATOM 1543 N THR A 93 -1.443 0.829 -10.072 1.00 3.14 N ATOM 1544 CA THR A 93 -0.796 -0.478 -10.276 1.00 14.05 C ATOM 1545 C THR A 93 0.727 -0.331 -10.070 1.00 52.00 C ATOM 1546 O THR A 93 1.383 0.451 -10.772 1.00 61.12 O ATOM 1547 CB THR A 93 -1.101 -1.017 -11.719 1.00 63.13 C ATOM 1548 OG1 THR A 93 -2.526 -1.038 -11.938 1.00 43.20 O ATOM 1549 CG2 THR A 93 -0.530 -2.432 -11.963 1.00 32.44 C ATOM 0 H THR A 93 -1.434 1.417 -10.905 1.00 3.14 H new ATOM 0 HA THR A 93 -1.190 -1.192 -9.553 1.00 14.05 H new ATOM 0 HB THR A 93 -0.612 -0.341 -12.420 1.00 63.13 H new ATOM 0 HG1 THR A 93 -2.713 -1.373 -12.840 1.00 43.20 H new ATOM 0 HG21 THR A 93 -0.772 -2.752 -12.977 1.00 32.44 H new ATOM 0 HG22 THR A 93 0.552 -2.414 -11.837 1.00 32.44 H new ATOM 0 HG23 THR A 93 -0.967 -3.129 -11.248 1.00 32.44 H new ATOM 1557 N PHE A 94 1.275 -1.071 -9.093 1.00 24.43 N ATOM 1558 CA PHE A 94 2.708 -1.039 -8.751 1.00 45.31 C ATOM 1559 C PHE A 94 3.309 -2.432 -8.968 1.00 63.34 C ATOM 1560 O PHE A 94 2.907 -3.405 -8.322 1.00 11.21 O ATOM 1561 CB PHE A 94 2.926 -0.569 -7.286 1.00 14.33 C ATOM 1562 CG PHE A 94 2.432 0.843 -7.004 1.00 63.44 C ATOM 1563 CD1 PHE A 94 3.108 1.946 -7.529 1.00 61.53 C ATOM 1564 CD2 PHE A 94 1.300 1.072 -6.221 1.00 74.43 C ATOM 1565 CE1 PHE A 94 2.669 3.230 -7.276 1.00 23.44 C ATOM 1566 CE2 PHE A 94 0.866 2.354 -5.968 1.00 53.42 C ATOM 1567 CZ PHE A 94 1.548 3.433 -6.499 1.00 52.54 C ATOM 0 H PHE A 94 0.734 -1.713 -8.514 1.00 24.43 H new ATOM 0 HA PHE A 94 3.210 -0.322 -9.401 1.00 45.31 H new ATOM 0 HB2 PHE A 94 2.417 -1.261 -6.615 1.00 14.33 H new ATOM 0 HB3 PHE A 94 3.989 -0.623 -7.053 1.00 14.33 H new ATOM 0 HD1 PHE A 94 3.985 1.793 -8.140 1.00 61.53 H new ATOM 0 HD2 PHE A 94 0.758 0.234 -5.809 1.00 74.43 H new ATOM 0 HE1 PHE A 94 3.203 4.075 -7.686 1.00 23.44 H new ATOM 0 HE2 PHE A 94 -0.008 2.517 -5.354 1.00 53.42 H new ATOM 0 HZ PHE A 94 1.202 4.437 -6.305 1.00 52.54 H new ATOM 1577 N ASN A 95 4.270 -2.507 -9.891 1.00 10.45 N ATOM 1578 CA ASN A 95 4.909 -3.763 -10.316 1.00 3.11 C ATOM 1579 C ASN A 95 6.428 -3.645 -10.161 1.00 40.23 C ATOM 1580 O ASN A 95 6.959 -2.532 -10.084 1.00 45.51 O ATOM 1581 CB ASN A 95 4.567 -4.067 -11.800 1.00 63.42 C ATOM 1582 CG ASN A 95 3.068 -4.182 -12.104 1.00 50.22 C ATOM 1583 OD1 ASN A 95 2.612 -3.793 -13.181 1.00 75.14 O ATOM 1584 ND2 ASN A 95 2.292 -4.740 -11.185 1.00 63.55 N ATOM 0 H ASN A 95 4.635 -1.686 -10.374 1.00 10.45 H new ATOM 0 HA ASN A 95 4.536 -4.575 -9.691 1.00 3.11 H new ATOM 0 HB2 ASN A 95 4.991 -3.280 -12.424 1.00 63.42 H new ATOM 0 HB3 ASN A 95 5.054 -4.999 -12.087 1.00 63.42 H new ATOM 0 HD21 ASN A 95 1.294 -4.855 -11.362 1.00 63.55 H new ATOM 0 HD22 ASN A 95 2.693 -5.054 -10.301 1.00 63.55 H new