USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 568 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 84 HIS : no HE2:sc= -0.373 X(o=0.22,f=-0.26) USER MOD Set 1.2: A 93 THR OG1 : rot 99:sc= 0.597 USER MOD Set 2.1: A 68 GLN :FLIP amide:sc= -0.498 F(o=-2.3,f=-0.47) USER MOD Set 2.2: A 71 GLN :FLIP amide:sc= 0.0309 F(o=-4.2!,f=-0.47) USER MOD Set 3.1: A 47 THR OG1 : rot 108:sc= 0.109 USER MOD Set 3.2: A 50 THR OG1 : rot -140:sc= 0.459 USER MOD Single : A 26 GLN : amide:sc= -0.0802 K(o=-0.08,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ 138:sc= -0.98 (180deg=-3.11!) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.0664 X(o=-0.066,f=-0.23) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 42 SER OG : rot -4:sc= 0.474 USER MOD Single : A 43 THR OG1 : rot -140:sc= -2.11! USER MOD Single : A 45 ASN : amide:sc= -0.0319 X(o=-0.032,f=-0.53) USER MOD Single : A 54 GLN : amide:sc= -0.388 K(o=-0.39,f=-4.4!) USER MOD Single : A 55 GLN : amide:sc= -0.589 K(o=-0.59,f=-2.2) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 68:sc= 0.278 USER MOD Single : A 66 THR OG1 : rot -1:sc= 0.555 USER MOD Single : A 70 HIS : no HD1:sc= -0.32 K(o=-0.32,f=-3.4) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.34) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= 0.247 X(o=0.25,f=-0.23) USER MOD Single : A 96 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.103) USER MOD Single : A 97 THR OG1 : rot 180:sc=-0.00799 USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 24 -6.270 -6.798 -7.936 1.00 70.13 N ATOM 354 CA LEU A 24 -5.825 -6.522 -6.548 1.00 15.42 C ATOM 355 C LEU A 24 -4.351 -6.975 -6.322 1.00 54.23 C ATOM 356 O LEU A 24 -3.867 -7.863 -7.042 1.00 53.50 O ATOM 357 CB LEU A 24 -6.784 -7.206 -5.514 1.00 23.13 C ATOM 358 CG LEU A 24 -8.128 -6.464 -5.217 1.00 54.24 C ATOM 359 CD1 LEU A 24 -9.035 -6.379 -6.459 1.00 23.24 C ATOM 360 CD2 LEU A 24 -8.863 -7.096 -4.011 1.00 25.41 C ATOM 0 HA LEU A 24 -5.865 -5.444 -6.393 1.00 15.42 H new ATOM 0 HB2 LEU A 24 -7.019 -8.207 -5.876 1.00 23.13 H new ATOM 0 HB3 LEU A 24 -6.245 -7.325 -4.574 1.00 23.13 H new ATOM 0 HG LEU A 24 -7.875 -5.438 -4.948 1.00 54.24 H new ATOM 0 HD11 LEU A 24 -9.956 -5.855 -6.202 1.00 23.24 H new ATOM 0 HD12 LEU A 24 -8.518 -5.837 -7.251 1.00 23.24 H new ATOM 0 HD13 LEU A 24 -9.274 -7.385 -6.804 1.00 23.24 H new ATOM 0 HD21 LEU A 24 -9.794 -6.558 -3.829 1.00 25.41 H new ATOM 0 HD22 LEU A 24 -9.084 -8.141 -4.227 1.00 25.41 H new ATOM 0 HD23 LEU A 24 -8.230 -7.034 -3.126 1.00 25.41 H new ATOM 372 N PRO A 25 -3.614 -6.354 -5.335 1.00 3.20 N ATOM 373 CA PRO A 25 -2.212 -6.741 -5.012 1.00 15.23 C ATOM 374 C PRO A 25 -2.090 -8.252 -4.674 1.00 10.44 C ATOM 375 O PRO A 25 -2.731 -8.744 -3.732 1.00 65.24 O ATOM 376 CB PRO A 25 -1.876 -5.843 -3.789 1.00 54.21 C ATOM 377 CG PRO A 25 -3.193 -5.354 -3.266 1.00 73.12 C ATOM 378 CD PRO A 25 -4.074 -5.227 -4.475 1.00 44.30 C ATOM 0 HA PRO A 25 -1.527 -6.598 -5.847 1.00 15.23 H new ATOM 0 HB2 PRO A 25 -1.338 -6.406 -3.027 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -1.237 -5.009 -4.080 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -3.614 -6.053 -2.544 1.00 73.12 H new ATOM 0 HG3 PRO A 25 -3.083 -4.397 -2.756 1.00 73.12 H new ATOM 0 HD2 PRO A 25 -5.129 -5.318 -4.218 1.00 44.30 H new ATOM 0 HD3 PRO A 25 -3.948 -4.263 -4.969 1.00 44.30 H new ATOM 386 N GLN A 26 -1.256 -8.980 -5.453 1.00 23.25 N ATOM 387 CA GLN A 26 -1.274 -10.460 -5.491 1.00 65.11 C ATOM 388 C GLN A 26 0.141 -11.037 -5.285 1.00 1.14 C ATOM 389 O GLN A 26 0.555 -11.997 -5.942 1.00 24.32 O ATOM 390 CB GLN A 26 -1.922 -10.880 -6.856 1.00 40.32 C ATOM 391 CG GLN A 26 -1.399 -10.123 -8.121 1.00 4.01 C ATOM 392 CD GLN A 26 -0.076 -10.659 -8.688 1.00 1.43 C ATOM 393 OE1 GLN A 26 0.176 -11.860 -8.629 1.00 43.54 O ATOM 394 NE2 GLN A 26 0.782 -9.787 -9.204 1.00 74.32 N ATOM 0 H GLN A 26 -0.558 -8.562 -6.068 1.00 23.25 H new ATOM 0 HA GLN A 26 -1.867 -10.871 -4.674 1.00 65.11 H new ATOM 0 HB2 GLN A 26 -1.757 -11.948 -7.001 1.00 40.32 H new ATOM 0 HB3 GLN A 26 -2.999 -10.730 -6.786 1.00 40.32 H new ATOM 0 HG2 GLN A 26 -2.160 -10.175 -8.900 1.00 4.01 H new ATOM 0 HG3 GLN A 26 -1.271 -9.070 -7.871 1.00 4.01 H new ATOM 0 HE21 GLN A 26 0.543 -8.796 -9.239 1.00 74.32 H new ATOM 0 HE22 GLN A 26 1.680 -10.108 -9.566 1.00 74.32 H new ATOM 403 N GLY A 27 0.806 -10.536 -4.248 1.00 31.41 N ATOM 404 CA GLY A 27 2.168 -10.937 -3.931 1.00 21.34 C ATOM 405 C GLY A 27 2.697 -10.181 -2.736 1.00 51.41 C ATOM 406 O GLY A 27 2.140 -9.137 -2.374 1.00 3.13 O ATOM 0 H GLY A 27 0.416 -9.844 -3.608 1.00 31.41 H new ATOM 0 HA2 GLY A 27 2.197 -12.008 -3.729 1.00 21.34 H new ATOM 0 HA3 GLY A 27 2.812 -10.758 -4.792 1.00 21.34 H new ATOM 410 N ASP A 28 3.793 -10.705 -2.160 1.00 13.12 N ATOM 411 CA ASP A 28 4.411 -10.229 -0.897 1.00 41.31 C ATOM 412 C ASP A 28 4.665 -8.716 -0.895 1.00 24.25 C ATOM 413 O ASP A 28 4.416 -8.020 0.105 1.00 13.01 O ATOM 414 CB ASP A 28 5.767 -10.942 -0.679 1.00 22.33 C ATOM 415 CG ASP A 28 5.670 -12.475 -0.641 1.00 52.42 C ATOM 416 OD1 ASP A 28 5.718 -13.110 -1.723 1.00 1.20 O ATOM 417 OD2 ASP A 28 5.539 -13.050 0.465 1.00 45.23 O1- ATOM 0 H ASP A 28 4.293 -11.495 -2.568 1.00 13.12 H new ATOM 0 HA ASP A 28 3.706 -10.460 -0.098 1.00 41.31 H new ATOM 0 HB2 ASP A 28 6.451 -10.651 -1.477 1.00 22.33 H new ATOM 0 HB3 ASP A 28 6.203 -10.593 0.257 1.00 22.33 H new ATOM 422 N ILE A 29 5.191 -8.229 -2.023 1.00 45.12 N ATOM 423 CA ILE A 29 5.598 -6.832 -2.157 1.00 72.23 C ATOM 424 C ILE A 29 4.366 -5.955 -2.391 1.00 33.44 C ATOM 425 O ILE A 29 4.132 -5.007 -1.640 1.00 40.41 O ATOM 426 CB ILE A 29 6.629 -6.621 -3.325 1.00 73.14 C ATOM 427 CG1 ILE A 29 7.813 -7.641 -3.235 1.00 61.55 C ATOM 428 CG2 ILE A 29 7.153 -5.169 -3.327 1.00 44.52 C ATOM 429 CD1 ILE A 29 8.607 -7.618 -1.935 1.00 22.02 C ATOM 0 H ILE A 29 5.345 -8.789 -2.861 1.00 45.12 H new ATOM 0 HA ILE A 29 6.092 -6.545 -1.229 1.00 72.23 H new ATOM 0 HB ILE A 29 6.111 -6.803 -4.266 1.00 73.14 H new ATOM 0 HG12 ILE A 29 7.415 -8.645 -3.378 1.00 61.55 H new ATOM 0 HG13 ILE A 29 8.498 -7.449 -4.061 1.00 61.55 H new ATOM 0 HG21 ILE A 29 7.866 -5.040 -4.142 1.00 44.52 H new ATOM 0 HG22 ILE A 29 6.318 -4.481 -3.463 1.00 44.52 H new ATOM 0 HG23 ILE A 29 7.646 -4.959 -2.378 1.00 44.52 H new ATOM 0 HD11 ILE A 29 9.401 -8.363 -1.981 1.00 22.02 H new ATOM 0 HD12 ILE A 29 9.044 -6.630 -1.793 1.00 22.02 H new ATOM 0 HD13 ILE A 29 7.944 -7.845 -1.100 1.00 22.02 H new ATOM 441 N GLU A 30 3.560 -6.325 -3.409 1.00 34.21 N ATOM 442 CA GLU A 30 2.423 -5.510 -3.884 1.00 13.43 C ATOM 443 C GLU A 30 1.423 -5.210 -2.753 1.00 61.33 C ATOM 444 O GLU A 30 0.904 -4.101 -2.669 1.00 22.24 O ATOM 445 CB GLU A 30 1.656 -6.175 -5.074 1.00 74.55 C ATOM 446 CG GLU A 30 2.491 -6.524 -6.332 1.00 75.30 C ATOM 447 CD GLU A 30 3.199 -7.884 -6.223 1.00 21.25 C ATOM 448 OE1 GLU A 30 4.348 -7.934 -5.731 1.00 53.31 O ATOM 449 OE2 GLU A 30 2.583 -8.907 -6.593 1.00 11.23 O1- ATOM 0 H GLU A 30 3.680 -7.197 -3.924 1.00 34.21 H new ATOM 0 HA GLU A 30 2.865 -4.578 -4.236 1.00 13.43 H new ATOM 0 HB2 GLU A 30 1.191 -7.091 -4.710 1.00 74.55 H new ATOM 0 HB3 GLU A 30 0.850 -5.506 -5.375 1.00 74.55 H new ATOM 0 HG2 GLU A 30 1.838 -6.529 -7.205 1.00 75.30 H new ATOM 0 HG3 GLU A 30 3.235 -5.745 -6.495 1.00 75.30 H new ATOM 456 N LYS A 31 1.165 -6.217 -1.893 1.00 42.42 N ATOM 457 CA LYS A 31 0.174 -6.113 -0.796 1.00 20.43 C ATOM 458 C LYS A 31 0.658 -5.160 0.314 1.00 72.31 C ATOM 459 O LYS A 31 -0.146 -4.451 0.930 1.00 64.23 O ATOM 460 CB LYS A 31 -0.146 -7.524 -0.217 1.00 51.54 C ATOM 461 CG LYS A 31 1.057 -8.242 0.439 1.00 73.43 C ATOM 462 CD LYS A 31 0.735 -9.645 1.019 1.00 15.44 C ATOM 463 CE LYS A 31 -0.121 -9.614 2.307 1.00 1.21 C ATOM 464 NZ LYS A 31 -1.521 -9.157 2.081 1.00 24.03 N1+ ATOM 0 H LYS A 31 1.634 -7.122 -1.937 1.00 42.42 H new ATOM 0 HA LYS A 31 -0.742 -5.692 -1.210 1.00 20.43 H new ATOM 0 HB2 LYS A 31 -0.941 -7.426 0.523 1.00 51.54 H new ATOM 0 HB3 LYS A 31 -0.533 -8.152 -1.020 1.00 51.54 H new ATOM 0 HG2 LYS A 31 1.851 -8.343 -0.301 1.00 73.43 H new ATOM 0 HG3 LYS A 31 1.446 -7.613 1.240 1.00 73.43 H new ATOM 0 HD2 LYS A 31 0.211 -10.228 0.261 1.00 15.44 H new ATOM 0 HD3 LYS A 31 1.671 -10.163 1.230 1.00 15.44 H new ATOM 0 HE2 LYS A 31 -0.140 -10.612 2.745 1.00 1.21 H new ATOM 0 HE3 LYS A 31 0.355 -8.955 3.034 1.00 1.21 H new ATOM 0 HZ1 LYS A 31 -2.173 -9.752 2.630 1.00 24.03 H new ATOM 0 HZ2 LYS A 31 -1.616 -8.167 2.385 1.00 24.03 H new ATOM 0 HZ3 LYS A 31 -1.752 -9.233 1.070 1.00 24.03 H new ATOM 478 N GLN A 32 1.982 -5.152 0.546 1.00 51.34 N ATOM 479 CA GLN A 32 2.622 -4.313 1.575 1.00 62.33 C ATOM 480 C GLN A 32 2.689 -2.853 1.102 1.00 21.14 C ATOM 481 O GLN A 32 2.377 -1.928 1.864 1.00 14.51 O ATOM 482 CB GLN A 32 4.031 -4.870 1.899 1.00 61.30 C ATOM 483 CG GLN A 32 4.806 -4.106 2.999 1.00 31.30 C ATOM 484 CD GLN A 32 6.123 -4.777 3.420 1.00 61.40 C ATOM 485 OE1 GLN A 32 6.788 -5.468 2.504 1.00 73.41 O flip ATOM 486 NE2 GLN A 32 6.547 -4.662 4.570 1.00 35.14 N flip ATOM 0 H GLN A 32 2.641 -5.729 0.023 1.00 51.34 H new ATOM 0 HA GLN A 32 2.027 -4.338 2.488 1.00 62.33 H new ATOM 0 HB2 GLN A 32 3.931 -5.911 2.205 1.00 61.30 H new ATOM 0 HB3 GLN A 32 4.626 -4.862 0.986 1.00 61.30 H new ATOM 0 HG2 GLN A 32 5.022 -3.098 2.643 1.00 31.30 H new ATOM 0 HG3 GLN A 32 4.166 -4.005 3.875 1.00 31.30 H new ATOM 0 HE21 GLN A 32 6.018 -4.125 5.257 1.00 35.14 H new ATOM 0 HE22 GLN A 32 7.427 -5.103 4.835 1.00 35.14 H new ATOM 495 N VAL A 33 3.076 -2.672 -0.176 1.00 55.22 N ATOM 496 CA VAL A 33 3.072 -1.361 -0.856 1.00 63.40 C ATOM 497 C VAL A 33 1.638 -0.786 -0.858 1.00 62.45 C ATOM 498 O VAL A 33 1.434 0.371 -0.505 1.00 21.44 O ATOM 499 CB VAL A 33 3.630 -1.483 -2.337 1.00 20.12 C ATOM 500 CG1 VAL A 33 3.580 -0.136 -3.109 1.00 14.22 C ATOM 501 CG2 VAL A 33 5.069 -2.059 -2.343 1.00 32.25 C ATOM 0 H VAL A 33 3.402 -3.435 -0.769 1.00 55.22 H new ATOM 0 HA VAL A 33 3.730 -0.682 -0.313 1.00 63.40 H new ATOM 0 HB VAL A 33 2.971 -2.176 -2.860 1.00 20.12 H new ATOM 0 HG11 VAL A 33 3.974 -0.279 -4.115 1.00 14.22 H new ATOM 0 HG12 VAL A 33 2.548 0.211 -3.169 1.00 14.22 H new ATOM 0 HG13 VAL A 33 4.183 0.606 -2.585 1.00 14.22 H new ATOM 0 HG21 VAL A 33 5.427 -2.132 -3.370 1.00 32.25 H new ATOM 0 HG22 VAL A 33 5.727 -1.401 -1.775 1.00 32.25 H new ATOM 0 HG23 VAL A 33 5.066 -3.050 -1.888 1.00 32.25 H new ATOM 511 N ALA A 34 0.655 -1.650 -1.173 1.00 42.41 N ATOM 512 CA ALA A 34 -0.775 -1.284 -1.221 1.00 41.32 C ATOM 513 C ALA A 34 -1.292 -0.841 0.149 1.00 23.24 C ATOM 514 O ALA A 34 -2.041 0.131 0.252 1.00 71.30 O ATOM 515 CB ALA A 34 -1.607 -2.464 -1.732 1.00 32.45 C ATOM 0 H ALA A 34 0.831 -2.628 -1.403 1.00 42.41 H new ATOM 0 HA ALA A 34 -0.876 -0.443 -1.907 1.00 41.32 H new ATOM 0 HB1 ALA A 34 -2.659 -2.181 -1.763 1.00 32.45 H new ATOM 0 HB2 ALA A 34 -1.275 -2.736 -2.734 1.00 32.45 H new ATOM 0 HB3 ALA A 34 -1.480 -3.316 -1.064 1.00 32.45 H new ATOM 521 N ALA A 35 -0.874 -1.576 1.193 1.00 65.11 N ATOM 522 CA ALA A 35 -1.234 -1.268 2.589 1.00 53.42 C ATOM 523 C ALA A 35 -0.754 0.149 2.961 1.00 23.11 C ATOM 524 O ALA A 35 -1.495 0.927 3.568 1.00 22.43 O ATOM 525 CB ALA A 35 -0.647 -2.322 3.545 1.00 13.22 C ATOM 0 H ALA A 35 -0.279 -2.398 1.095 1.00 65.11 H new ATOM 0 HA ALA A 35 -2.319 -1.298 2.687 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -0.924 -2.077 4.571 1.00 13.22 H new ATOM 0 HB2 ALA A 35 -1.040 -3.306 3.288 1.00 13.22 H new ATOM 0 HB3 ALA A 35 0.439 -2.331 3.454 1.00 13.22 H new ATOM 531 N LEU A 36 0.478 0.476 2.527 1.00 15.54 N ATOM 532 CA LEU A 36 1.098 1.793 2.756 1.00 31.03 C ATOM 533 C LEU A 36 0.396 2.902 1.936 1.00 71.02 C ATOM 534 O LEU A 36 0.300 4.033 2.394 1.00 43.20 O ATOM 535 CB LEU A 36 2.619 1.728 2.431 1.00 61.34 C ATOM 536 CG LEU A 36 3.468 0.757 3.323 1.00 63.04 C ATOM 537 CD1 LEU A 36 4.939 0.684 2.847 1.00 33.13 C ATOM 538 CD2 LEU A 36 3.369 1.136 4.824 1.00 1.31 C ATOM 0 H LEU A 36 1.072 -0.169 2.006 1.00 15.54 H new ATOM 0 HA LEU A 36 0.977 2.051 3.808 1.00 31.03 H new ATOM 0 HB2 LEU A 36 2.736 1.429 1.389 1.00 61.34 H new ATOM 0 HB3 LEU A 36 3.034 2.732 2.523 1.00 61.34 H new ATOM 0 HG LEU A 36 3.046 -0.242 3.211 1.00 63.04 H new ATOM 0 HD11 LEU A 36 5.496 0.002 3.489 1.00 33.13 H new ATOM 0 HD12 LEU A 36 4.971 0.323 1.819 1.00 33.13 H new ATOM 0 HD13 LEU A 36 5.387 1.676 2.897 1.00 33.13 H new ATOM 0 HD21 LEU A 36 3.969 0.443 5.414 1.00 1.31 H new ATOM 0 HD22 LEU A 36 3.740 2.151 4.968 1.00 1.31 H new ATOM 0 HD23 LEU A 36 2.329 1.080 5.145 1.00 1.31 H new ATOM 550 N TRP A 37 -0.098 2.577 0.727 1.00 54.24 N ATOM 551 CA TRP A 37 -0.888 3.533 -0.095 1.00 63.41 C ATOM 552 C TRP A 37 -2.271 3.794 0.555 1.00 52.10 C ATOM 553 O TRP A 37 -2.838 4.876 0.414 1.00 22.01 O ATOM 554 CB TRP A 37 -1.068 3.018 -1.554 1.00 51.25 C ATOM 555 CG TRP A 37 0.167 3.055 -2.436 1.00 1.21 C ATOM 556 CD1 TRP A 37 1.466 2.873 -2.066 1.00 55.02 C ATOM 557 CD2 TRP A 37 0.198 3.269 -3.859 1.00 50.52 C ATOM 558 NE1 TRP A 37 2.292 2.954 -3.157 1.00 24.54 N ATOM 559 CE2 TRP A 37 1.542 3.201 -4.265 1.00 12.12 C ATOM 560 CE3 TRP A 37 -0.782 3.514 -4.821 1.00 72.34 C ATOM 561 CZ2 TRP A 37 1.933 3.362 -5.590 1.00 41.23 C ATOM 562 CZ3 TRP A 37 -0.394 3.677 -6.136 1.00 70.12 C ATOM 563 CH2 TRP A 37 0.953 3.600 -6.511 1.00 52.25 C ATOM 0 H TRP A 37 0.032 1.664 0.292 1.00 54.24 H new ATOM 0 HA TRP A 37 -0.333 4.470 -0.136 1.00 63.41 H new ATOM 0 HB2 TRP A 37 -1.428 1.990 -1.512 1.00 51.25 H new ATOM 0 HB3 TRP A 37 -1.848 3.610 -2.032 1.00 51.25 H new ATOM 0 HD1 TRP A 37 1.798 2.690 -1.055 1.00 55.02 H new ATOM 0 HE1 TRP A 37 3.306 2.846 -3.141 1.00 24.54 H new ATOM 0 HE3 TRP A 37 -1.824 3.575 -4.543 1.00 72.34 H new ATOM 0 HZ2 TRP A 37 2.972 3.301 -5.879 1.00 41.23 H new ATOM 0 HZ3 TRP A 37 -1.144 3.868 -6.890 1.00 70.12 H new ATOM 0 HH2 TRP A 37 1.222 3.731 -7.549 1.00 52.25 H new ATOM 574 N GLN A 38 -2.809 2.785 1.267 1.00 2.33 N ATOM 575 CA GLN A 38 -4.110 2.893 1.973 1.00 0.45 C ATOM 576 C GLN A 38 -3.983 3.679 3.289 1.00 42.50 C ATOM 577 O GLN A 38 -4.984 4.196 3.800 1.00 54.34 O ATOM 578 CB GLN A 38 -4.721 1.489 2.210 1.00 34.22 C ATOM 579 CG GLN A 38 -5.118 0.772 0.907 1.00 0.11 C ATOM 580 CD GLN A 38 -5.649 -0.648 1.092 1.00 4.21 C ATOM 581 OE1 GLN A 38 -6.255 -0.975 2.112 1.00 30.10 O ATOM 582 NE2 GLN A 38 -5.426 -1.506 0.099 1.00 60.33 N ATOM 0 H GLN A 38 -2.360 1.875 1.372 1.00 2.33 H new ATOM 0 HA GLN A 38 -4.789 3.456 1.332 1.00 0.45 H new ATOM 0 HB2 GLN A 38 -4.002 0.874 2.751 1.00 34.22 H new ATOM 0 HB3 GLN A 38 -5.601 1.585 2.846 1.00 34.22 H new ATOM 0 HG2 GLN A 38 -5.878 1.366 0.400 1.00 0.11 H new ATOM 0 HG3 GLN A 38 -4.250 0.737 0.249 1.00 0.11 H new ATOM 0 HE21 GLN A 38 -4.920 -1.203 -0.733 1.00 60.33 H new ATOM 0 HE22 GLN A 38 -5.761 -2.467 0.170 1.00 60.33 H new ATOM 591 N GLN A 39 -2.759 3.747 3.840 1.00 42.33 N ATOM 592 CA GLN A 39 -2.454 4.575 5.021 1.00 41.25 C ATOM 593 C GLN A 39 -2.158 6.024 4.581 1.00 20.24 C ATOM 594 O GLN A 39 -2.896 6.953 4.933 1.00 61.30 O ATOM 595 CB GLN A 39 -1.250 3.984 5.808 1.00 0.45 C ATOM 596 CG GLN A 39 -1.471 2.544 6.317 1.00 74.12 C ATOM 597 CD GLN A 39 -0.319 1.994 7.165 1.00 64.34 C ATOM 598 OE1 GLN A 39 0.841 2.389 7.009 1.00 21.00 O ATOM 599 NE2 GLN A 39 -0.632 1.062 8.057 1.00 41.43 N ATOM 0 H GLN A 39 -1.955 3.232 3.481 1.00 42.33 H new ATOM 0 HA GLN A 39 -3.320 4.578 5.683 1.00 41.25 H new ATOM 0 HB2 GLN A 39 -0.369 3.999 5.167 1.00 0.45 H new ATOM 0 HB3 GLN A 39 -1.035 4.629 6.660 1.00 0.45 H new ATOM 0 HG2 GLN A 39 -2.387 2.516 6.907 1.00 74.12 H new ATOM 0 HG3 GLN A 39 -1.623 1.887 5.461 1.00 74.12 H new ATOM 0 HE21 GLN A 39 -1.601 0.759 8.160 1.00 41.43 H new ATOM 0 HE22 GLN A 39 0.096 0.649 8.640 1.00 41.43 H new ATOM 608 N LEU A 40 -1.101 6.176 3.761 1.00 3.11 N ATOM 609 CA LEU A 40 -0.547 7.479 3.336 1.00 53.24 C ATOM 610 C LEU A 40 -1.555 8.332 2.544 1.00 52.00 C ATOM 611 O LEU A 40 -1.704 9.531 2.807 1.00 33.43 O ATOM 612 CB LEU A 40 0.754 7.250 2.510 1.00 74.24 C ATOM 613 CG LEU A 40 2.076 7.084 3.328 1.00 21.41 C ATOM 614 CD1 LEU A 40 2.424 8.389 4.085 1.00 42.35 C ATOM 615 CD2 LEU A 40 2.038 5.867 4.292 1.00 42.14 C ATOM 0 H LEU A 40 -0.597 5.382 3.367 1.00 3.11 H new ATOM 0 HA LEU A 40 -0.315 8.045 4.239 1.00 53.24 H new ATOM 0 HB2 LEU A 40 0.617 6.359 1.897 1.00 74.24 H new ATOM 0 HB3 LEU A 40 0.878 8.091 1.827 1.00 74.24 H new ATOM 0 HG LEU A 40 2.868 6.881 2.608 1.00 21.41 H new ATOM 0 HD11 LEU A 40 3.348 8.249 4.647 1.00 42.35 H new ATOM 0 HD12 LEU A 40 2.554 9.201 3.370 1.00 42.35 H new ATOM 0 HD13 LEU A 40 1.615 8.637 4.772 1.00 42.35 H new ATOM 0 HD21 LEU A 40 2.982 5.802 4.833 1.00 42.14 H new ATOM 0 HD22 LEU A 40 1.221 5.991 5.002 1.00 42.14 H new ATOM 0 HD23 LEU A 40 1.885 4.953 3.718 1.00 42.14 H new ATOM 627 N LEU A 41 -2.217 7.714 1.551 1.00 35.22 N ATOM 628 CA LEU A 41 -3.252 8.395 0.741 1.00 70.23 C ATOM 629 C LEU A 41 -4.610 8.371 1.473 1.00 33.32 C ATOM 630 O LEU A 41 -5.508 9.139 1.128 1.00 54.24 O ATOM 631 CB LEU A 41 -3.382 7.728 -0.662 1.00 41.42 C ATOM 632 CG LEU A 41 -2.062 7.549 -1.469 1.00 74.03 C ATOM 633 CD1 LEU A 41 -2.298 6.811 -2.809 1.00 24.14 C ATOM 634 CD2 LEU A 41 -1.358 8.902 -1.673 1.00 12.04 C ATOM 0 H LEU A 41 -2.056 6.742 1.287 1.00 35.22 H new ATOM 0 HA LEU A 41 -2.948 9.433 0.601 1.00 70.23 H new ATOM 0 HB2 LEU A 41 -3.839 6.747 -0.533 1.00 41.42 H new ATOM 0 HB3 LEU A 41 -4.070 8.324 -1.261 1.00 41.42 H new ATOM 0 HG LEU A 41 -1.398 6.915 -0.881 1.00 74.03 H new ATOM 0 HD11 LEU A 41 -1.351 6.708 -3.339 1.00 24.14 H new ATOM 0 HD12 LEU A 41 -2.713 5.823 -2.612 1.00 24.14 H new ATOM 0 HD13 LEU A 41 -2.996 7.382 -3.421 1.00 24.14 H new ATOM 0 HD21 LEU A 41 -0.439 8.752 -2.239 1.00 12.04 H new ATOM 0 HD22 LEU A 41 -2.016 9.576 -2.222 1.00 12.04 H new ATOM 0 HD23 LEU A 41 -1.120 9.338 -0.703 1.00 12.04 H new ATOM 646 N SER A 42 -4.722 7.477 2.489 1.00 20.12 N ATOM 647 CA SER A 42 -5.968 7.202 3.236 1.00 20.24 C ATOM 648 C SER A 42 -7.089 6.791 2.262 1.00 22.53 C ATOM 649 O SER A 42 -8.121 7.456 2.130 1.00 31.52 O ATOM 650 CB SER A 42 -6.361 8.399 4.143 1.00 50.24 C ATOM 651 OG SER A 42 -5.307 8.732 5.037 1.00 21.51 O ATOM 0 H SER A 42 -3.932 6.919 2.815 1.00 20.12 H new ATOM 0 HA SER A 42 -5.800 6.362 3.909 1.00 20.24 H new ATOM 0 HB2 SER A 42 -6.604 9.263 3.525 1.00 50.24 H new ATOM 0 HB3 SER A 42 -7.258 8.150 4.710 1.00 50.24 H new ATOM 0 HG SER A 42 -4.578 8.085 4.939 1.00 21.51 H new ATOM 657 N THR A 43 -6.811 5.701 1.530 1.00 74.42 N ATOM 658 CA THR A 43 -7.693 5.158 0.489 1.00 15.14 C ATOM 659 C THR A 43 -8.374 3.873 0.992 1.00 0.14 C ATOM 660 O THR A 43 -7.841 3.188 1.880 1.00 71.40 O ATOM 661 CB THR A 43 -6.873 4.851 -0.809 1.00 13.14 C ATOM 662 OG1 THR A 43 -5.772 3.991 -0.496 1.00 63.00 O ATOM 663 CG2 THR A 43 -6.337 6.125 -1.483 1.00 3.04 C ATOM 0 H THR A 43 -5.952 5.164 1.648 1.00 74.42 H new ATOM 0 HA THR A 43 -8.457 5.900 0.257 1.00 15.14 H new ATOM 0 HB THR A 43 -7.554 4.365 -1.508 1.00 13.14 H new ATOM 0 HG1 THR A 43 -4.982 4.274 -1.002 1.00 63.00 H new ATOM 0 HG21 THR A 43 -5.776 5.855 -2.378 1.00 3.04 H new ATOM 0 HG22 THR A 43 -7.172 6.769 -1.759 1.00 3.04 H new ATOM 0 HG23 THR A 43 -5.683 6.655 -0.791 1.00 3.04 H new ATOM 671 N GLY A 44 -9.543 3.557 0.407 1.00 53.13 N ATOM 672 CA GLY A 44 -10.313 2.367 0.775 1.00 64.52 C ATOM 673 C GLY A 44 -9.642 1.079 0.308 1.00 21.32 C ATOM 674 O GLY A 44 -9.363 0.180 1.114 1.00 0.01 O ATOM 0 H GLY A 44 -9.974 4.118 -0.328 1.00 53.13 H new ATOM 0 HA2 GLY A 44 -10.438 2.338 1.857 1.00 64.52 H new ATOM 0 HA3 GLY A 44 -11.311 2.433 0.341 1.00 64.52 H new ATOM 678 N ASN A 45 -9.354 1.012 -1.001 1.00 43.32 N ATOM 679 CA ASN A 45 -8.722 -0.161 -1.632 1.00 33.54 C ATOM 680 C ASN A 45 -7.967 0.284 -2.890 1.00 32.40 C ATOM 681 O ASN A 45 -8.581 0.752 -3.853 1.00 42.11 O ATOM 682 CB ASN A 45 -9.792 -1.242 -1.977 1.00 62.20 C ATOM 683 CG ASN A 45 -9.238 -2.441 -2.763 1.00 2.21 C ATOM 684 OD1 ASN A 45 -9.301 -2.478 -3.993 1.00 4.40 O ATOM 685 ND2 ASN A 45 -8.688 -3.422 -2.065 1.00 11.40 N ATOM 0 H ASN A 45 -9.552 1.770 -1.654 1.00 43.32 H new ATOM 0 HA ASN A 45 -8.014 -0.608 -0.934 1.00 33.54 H new ATOM 0 HB2 ASN A 45 -10.240 -1.603 -1.051 1.00 62.20 H new ATOM 0 HB3 ASN A 45 -10.589 -0.777 -2.557 1.00 62.20 H new ATOM 0 HD21 ASN A 45 -8.303 -4.235 -2.545 1.00 11.40 H new ATOM 0 HD22 ASN A 45 -8.650 -3.365 -1.047 1.00 11.40 H new ATOM 692 N VAL A 46 -6.634 0.170 -2.852 1.00 23.21 N ATOM 693 CA VAL A 46 -5.762 0.436 -4.013 1.00 42.32 C ATOM 694 C VAL A 46 -5.303 -0.903 -4.635 1.00 61.44 C ATOM 695 O VAL A 46 -5.027 -1.875 -3.917 1.00 22.00 O ATOM 696 CB VAL A 46 -4.526 1.328 -3.619 1.00 5.41 C ATOM 697 CG1 VAL A 46 -4.959 2.780 -3.301 1.00 5.20 C ATOM 698 CG2 VAL A 46 -3.756 0.708 -2.438 1.00 21.14 C ATOM 0 H VAL A 46 -6.124 -0.110 -2.014 1.00 23.21 H new ATOM 0 HA VAL A 46 -6.335 0.995 -4.753 1.00 42.32 H new ATOM 0 HB VAL A 46 -3.855 1.365 -4.477 1.00 5.41 H new ATOM 0 HG11 VAL A 46 -4.083 3.370 -3.033 1.00 5.20 H new ATOM 0 HG12 VAL A 46 -5.437 3.217 -4.178 1.00 5.20 H new ATOM 0 HG13 VAL A 46 -5.663 2.776 -2.469 1.00 5.20 H new ATOM 0 HG21 VAL A 46 -2.907 1.342 -2.184 1.00 21.14 H new ATOM 0 HG22 VAL A 46 -4.418 0.625 -1.576 1.00 21.14 H new ATOM 0 HG23 VAL A 46 -3.398 -0.283 -2.717 1.00 21.14 H new ATOM 708 N THR A 47 -5.258 -0.933 -5.979 1.00 73.01 N ATOM 709 CA THR A 47 -4.968 -2.136 -6.792 1.00 43.44 C ATOM 710 C THR A 47 -3.829 -1.830 -7.805 1.00 65.32 C ATOM 711 O THR A 47 -3.229 -0.756 -7.735 1.00 75.51 O ATOM 712 CB THR A 47 -6.281 -2.598 -7.520 1.00 32.54 C ATOM 713 OG1 THR A 47 -6.859 -1.487 -8.219 1.00 12.41 O ATOM 714 CG2 THR A 47 -7.336 -3.128 -6.540 1.00 33.43 C ATOM 0 H THR A 47 -5.426 -0.103 -6.547 1.00 73.01 H new ATOM 0 HA THR A 47 -4.628 -2.948 -6.149 1.00 43.44 H new ATOM 0 HB THR A 47 -5.999 -3.400 -8.202 1.00 32.54 H new ATOM 0 HG1 THR A 47 -6.730 -1.604 -9.183 1.00 12.41 H new ATOM 0 HG21 THR A 47 -8.224 -3.434 -7.092 1.00 33.43 H new ATOM 0 HG22 THR A 47 -6.932 -3.983 -5.998 1.00 33.43 H new ATOM 0 HG23 THR A 47 -7.602 -2.343 -5.832 1.00 33.43 H new ATOM 722 N ARG A 48 -3.549 -2.765 -8.747 1.00 44.13 N ATOM 723 CA ARG A 48 -2.361 -2.707 -9.651 1.00 34.10 C ATOM 724 C ARG A 48 -2.253 -1.391 -10.457 1.00 73.05 C ATOM 725 O ARG A 48 -1.190 -0.748 -10.475 1.00 4.03 O ATOM 726 CB ARG A 48 -2.382 -3.924 -10.639 1.00 62.33 C ATOM 727 CG ARG A 48 -1.469 -3.770 -11.885 1.00 43.32 C ATOM 728 CD ARG A 48 -1.300 -5.050 -12.717 1.00 52.31 C ATOM 729 NE ARG A 48 -0.691 -4.771 -14.042 1.00 60.02 N ATOM 730 CZ ARG A 48 0.570 -4.337 -14.280 1.00 75.14 C ATOM 731 NH1 ARG A 48 1.444 -4.136 -13.289 1.00 61.32 N1+ ATOM 732 NH2 ARG A 48 0.942 -4.095 -15.528 1.00 4.42 N ATOM 0 H ARG A 48 -4.138 -3.583 -8.905 1.00 44.13 H new ATOM 0 HA ARG A 48 -1.485 -2.749 -9.004 1.00 34.10 H new ATOM 0 HB2 ARG A 48 -2.082 -4.820 -10.095 1.00 62.33 H new ATOM 0 HB3 ARG A 48 -3.407 -4.083 -10.975 1.00 62.33 H new ATOM 0 HG2 ARG A 48 -1.879 -2.988 -12.525 1.00 43.32 H new ATOM 0 HG3 ARG A 48 -0.485 -3.432 -11.559 1.00 43.32 H new ATOM 0 HD2 ARG A 48 -0.675 -5.758 -12.172 1.00 52.31 H new ATOM 0 HD3 ARG A 48 -2.272 -5.524 -12.856 1.00 52.31 H new ATOM 0 HE ARG A 48 -1.284 -4.922 -14.858 1.00 60.02 H new ATOM 0 HH11 ARG A 48 1.168 -4.310 -12.323 1.00 61.32 H new ATOM 0 HH12 ARG A 48 2.387 -3.809 -13.499 1.00 61.32 H new ATOM 0 HH21 ARG A 48 0.282 -4.236 -16.293 1.00 4.42 H new ATOM 0 HH22 ARG A 48 1.888 -3.768 -15.724 1.00 4.42 H new ATOM 746 N GLU A 49 -3.367 -1.001 -11.093 1.00 22.03 N ATOM 747 CA GLU A 49 -3.408 0.118 -12.062 1.00 45.22 C ATOM 748 C GLU A 49 -3.509 1.480 -11.360 1.00 23.22 C ATOM 749 O GLU A 49 -3.401 2.526 -12.021 1.00 41.24 O ATOM 750 CB GLU A 49 -4.589 -0.051 -13.066 1.00 62.41 C ATOM 751 CG GLU A 49 -5.993 0.351 -12.550 1.00 31.43 C ATOM 752 CD GLU A 49 -6.379 -0.321 -11.234 1.00 0.21 C ATOM 753 OE1 GLU A 49 -6.711 0.391 -10.264 1.00 1.05 O ATOM 754 OE2 GLU A 49 -6.297 -1.566 -11.152 1.00 70.13 O1- ATOM 0 H GLU A 49 -4.272 -1.451 -10.953 1.00 22.03 H new ATOM 0 HA GLU A 49 -2.469 0.091 -12.614 1.00 45.22 H new ATOM 0 HB2 GLU A 49 -4.369 0.540 -13.955 1.00 62.41 H new ATOM 0 HB3 GLU A 49 -4.625 -1.095 -13.378 1.00 62.41 H new ATOM 0 HG2 GLU A 49 -6.026 1.433 -12.419 1.00 31.43 H new ATOM 0 HG3 GLU A 49 -6.735 0.099 -13.308 1.00 31.43 H new ATOM 761 N THR A 50 -3.744 1.458 -10.031 1.00 30.42 N ATOM 762 CA THR A 50 -3.830 2.668 -9.222 1.00 25.33 C ATOM 763 C THR A 50 -2.546 3.496 -9.379 1.00 63.25 C ATOM 764 O THR A 50 -1.446 3.028 -9.067 1.00 33.52 O ATOM 765 CB THR A 50 -4.096 2.330 -7.722 1.00 55.31 C ATOM 766 OG1 THR A 50 -5.333 1.606 -7.608 1.00 31.21 O ATOM 767 CG2 THR A 50 -4.158 3.588 -6.835 1.00 50.50 C ATOM 0 H THR A 50 -3.878 0.597 -9.500 1.00 30.42 H new ATOM 0 HA THR A 50 -4.674 3.259 -9.576 1.00 25.33 H new ATOM 0 HB THR A 50 -3.261 1.724 -7.372 1.00 55.31 H new ATOM 0 HG1 THR A 50 -5.821 1.915 -6.816 1.00 31.21 H new ATOM 0 HG21 THR A 50 -4.345 3.296 -5.802 1.00 50.50 H new ATOM 0 HG22 THR A 50 -3.210 4.123 -6.895 1.00 50.50 H new ATOM 0 HG23 THR A 50 -4.963 4.237 -7.180 1.00 50.50 H new ATOM 775 N ASP A 51 -2.726 4.707 -9.914 1.00 54.25 N ATOM 776 CA ASP A 51 -1.657 5.663 -10.165 1.00 54.15 C ATOM 777 C ASP A 51 -1.578 6.554 -8.930 1.00 2.24 C ATOM 778 O ASP A 51 -2.584 7.153 -8.552 1.00 73.44 O ATOM 779 CB ASP A 51 -2.010 6.491 -11.440 1.00 63.35 C ATOM 780 CG ASP A 51 -0.918 7.481 -11.909 1.00 21.41 C ATOM 781 OD1 ASP A 51 -0.453 8.326 -11.110 1.00 73.24 O ATOM 782 OD2 ASP A 51 -0.545 7.445 -13.100 1.00 14.11 O1- ATOM 0 H ASP A 51 -3.645 5.053 -10.190 1.00 54.25 H new ATOM 0 HA ASP A 51 -0.696 5.179 -10.340 1.00 54.15 H new ATOM 0 HB2 ASP A 51 -2.224 5.799 -12.255 1.00 63.35 H new ATOM 0 HB3 ASP A 51 -2.926 7.050 -11.248 1.00 63.35 H new ATOM 787 N PHE A 52 -0.392 6.610 -8.306 1.00 15.33 N ATOM 788 CA PHE A 52 -0.156 7.353 -7.052 1.00 23.21 C ATOM 789 C PHE A 52 -0.550 8.837 -7.200 1.00 74.55 C ATOM 790 O PHE A 52 -1.285 9.393 -6.370 1.00 35.40 O ATOM 791 CB PHE A 52 1.342 7.234 -6.641 1.00 13.50 C ATOM 792 CG PHE A 52 1.631 7.704 -5.210 1.00 55.14 C ATOM 793 CD1 PHE A 52 1.958 9.028 -4.931 1.00 1.13 C ATOM 794 CD2 PHE A 52 1.551 6.812 -4.143 1.00 14.22 C ATOM 795 CE1 PHE A 52 2.191 9.439 -3.634 1.00 74.22 C ATOM 796 CE2 PHE A 52 1.791 7.223 -2.852 1.00 12.12 C ATOM 797 CZ PHE A 52 2.111 8.537 -2.596 1.00 55.42 C ATOM 0 H PHE A 52 0.440 6.137 -8.658 1.00 15.33 H new ATOM 0 HA PHE A 52 -0.781 6.916 -6.273 1.00 23.21 H new ATOM 0 HB2 PHE A 52 1.655 6.195 -6.742 1.00 13.50 H new ATOM 0 HB3 PHE A 52 1.947 7.818 -7.334 1.00 13.50 H new ATOM 0 HD1 PHE A 52 2.030 9.742 -5.738 1.00 1.13 H new ATOM 0 HD2 PHE A 52 1.296 5.780 -4.332 1.00 14.22 H new ATOM 0 HE1 PHE A 52 2.437 10.471 -3.432 1.00 74.22 H new ATOM 0 HE2 PHE A 52 1.728 6.514 -2.039 1.00 12.12 H new ATOM 0 HZ PHE A 52 2.299 8.860 -1.583 1.00 55.42 H new ATOM 807 N PHE A 53 -0.070 9.437 -8.295 1.00 45.50 N ATOM 808 CA PHE A 53 -0.204 10.875 -8.559 1.00 72.24 C ATOM 809 C PHE A 53 -1.652 11.239 -8.927 1.00 45.11 C ATOM 810 O PHE A 53 -2.199 12.227 -8.422 1.00 52.24 O ATOM 811 CB PHE A 53 0.802 11.294 -9.660 1.00 3.44 C ATOM 812 CG PHE A 53 2.261 10.952 -9.310 1.00 60.41 C ATOM 813 CD1 PHE A 53 2.977 11.721 -8.387 1.00 22.42 C ATOM 814 CD2 PHE A 53 2.907 9.853 -9.883 1.00 24.44 C ATOM 815 CE1 PHE A 53 4.287 11.404 -8.057 1.00 54.35 C ATOM 816 CE2 PHE A 53 4.217 9.543 -9.552 1.00 64.41 C ATOM 817 CZ PHE A 53 4.906 10.315 -8.639 1.00 3.13 C ATOM 0 H PHE A 53 0.427 8.934 -9.030 1.00 45.50 H new ATOM 0 HA PHE A 53 0.033 11.431 -7.652 1.00 72.24 H new ATOM 0 HB2 PHE A 53 0.534 10.801 -10.594 1.00 3.44 H new ATOM 0 HB3 PHE A 53 0.718 12.367 -9.830 1.00 3.44 H new ATOM 0 HD1 PHE A 53 2.503 12.574 -7.924 1.00 22.42 H new ATOM 0 HD2 PHE A 53 2.378 9.236 -10.594 1.00 24.44 H new ATOM 0 HE1 PHE A 53 4.824 12.011 -7.343 1.00 54.35 H new ATOM 0 HE2 PHE A 53 4.701 8.693 -10.011 1.00 64.41 H new ATOM 0 HZ PHE A 53 5.925 10.069 -8.381 1.00 3.13 H new ATOM 827 N GLN A 54 -2.277 10.405 -9.772 1.00 1.01 N ATOM 828 CA GLN A 54 -3.677 10.593 -10.220 1.00 74.21 C ATOM 829 C GLN A 54 -4.682 10.309 -9.075 1.00 71.10 C ATOM 830 O GLN A 54 -5.796 10.853 -9.059 1.00 22.35 O ATOM 831 CB GLN A 54 -3.961 9.705 -11.472 1.00 70.42 C ATOM 832 CG GLN A 54 -5.411 9.748 -12.025 1.00 2.40 C ATOM 833 CD GLN A 54 -5.877 11.121 -12.566 1.00 13.42 C ATOM 834 OE1 GLN A 54 -5.441 12.186 -12.129 1.00 42.14 O ATOM 835 NE2 GLN A 54 -6.821 11.105 -13.488 1.00 41.44 N ATOM 0 H GLN A 54 -1.830 9.578 -10.168 1.00 1.01 H new ATOM 0 HA GLN A 54 -3.813 11.637 -10.504 1.00 74.21 H new ATOM 0 HB2 GLN A 54 -3.281 10.007 -12.268 1.00 70.42 H new ATOM 0 HB3 GLN A 54 -3.720 8.672 -11.222 1.00 70.42 H new ATOM 0 HG2 GLN A 54 -5.498 9.013 -12.825 1.00 2.40 H new ATOM 0 HG3 GLN A 54 -6.093 9.439 -11.233 1.00 2.40 H new ATOM 0 HE21 GLN A 54 -7.173 10.216 -13.842 1.00 41.44 H new ATOM 0 HE22 GLN A 54 -7.198 11.982 -13.847 1.00 41.44 H new ATOM 844 N GLN A 55 -4.259 9.473 -8.101 1.00 65.50 N ATOM 845 CA GLN A 55 -5.068 9.135 -6.904 1.00 4.31 C ATOM 846 C GLN A 55 -5.216 10.364 -5.975 1.00 22.01 C ATOM 847 O GLN A 55 -6.135 10.428 -5.150 1.00 34.43 O ATOM 848 CB GLN A 55 -4.393 7.958 -6.126 1.00 23.10 C ATOM 849 CG GLN A 55 -5.270 7.287 -5.046 1.00 62.41 C ATOM 850 CD GLN A 55 -6.460 6.506 -5.610 1.00 45.42 C ATOM 851 OE1 GLN A 55 -6.410 5.985 -6.725 1.00 53.43 O ATOM 852 NE2 GLN A 55 -7.545 6.420 -4.854 1.00 21.41 N ATOM 0 H GLN A 55 -3.349 9.013 -8.120 1.00 65.50 H new ATOM 0 HA GLN A 55 -6.062 8.831 -7.232 1.00 4.31 H new ATOM 0 HB2 GLN A 55 -4.087 7.198 -6.845 1.00 23.10 H new ATOM 0 HB3 GLN A 55 -3.485 8.332 -5.652 1.00 23.10 H new ATOM 0 HG2 GLN A 55 -4.650 6.611 -4.457 1.00 62.41 H new ATOM 0 HG3 GLN A 55 -5.641 8.053 -4.365 1.00 62.41 H new ATOM 0 HE21 GLN A 55 -7.562 6.860 -3.934 1.00 21.41 H new ATOM 0 HE22 GLN A 55 -8.363 5.914 -5.192 1.00 21.41 H new ATOM 861 N GLY A 56 -4.303 11.338 -6.137 1.00 32.24 N ATOM 862 CA GLY A 56 -4.262 12.548 -5.311 1.00 41.52 C ATOM 863 C GLY A 56 -2.955 12.659 -4.539 1.00 33.41 C ATOM 864 O GLY A 56 -2.687 13.692 -3.917 1.00 14.03 O ATOM 0 H GLY A 56 -3.572 11.304 -6.848 1.00 32.24 H new ATOM 0 HA2 GLY A 56 -4.386 13.426 -5.945 1.00 41.52 H new ATOM 0 HA3 GLY A 56 -5.098 12.540 -4.612 1.00 41.52 H new ATOM 868 N GLY A 57 -2.143 11.585 -4.576 1.00 3.33 N ATOM 869 CA GLY A 57 -0.854 11.563 -3.894 1.00 61.32 C ATOM 870 C GLY A 57 0.189 12.413 -4.597 1.00 54.21 C ATOM 871 O GLY A 57 0.386 12.282 -5.800 1.00 41.51 O ATOM 0 H GLY A 57 -2.366 10.724 -5.075 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -0.981 11.920 -2.872 1.00 61.32 H new ATOM 0 HA3 GLY A 57 -0.498 10.535 -3.830 1.00 61.32 H new ATOM 875 N ASP A 58 0.868 13.279 -3.839 1.00 1.54 N ATOM 876 CA ASP A 58 1.854 14.228 -4.386 1.00 52.00 C ATOM 877 C ASP A 58 3.240 13.554 -4.469 1.00 42.45 C ATOM 878 O ASP A 58 3.429 12.467 -3.926 1.00 2.52 O ATOM 879 CB ASP A 58 1.878 15.480 -3.472 1.00 33.24 C ATOM 880 CG ASP A 58 2.532 16.704 -4.131 1.00 13.43 C ATOM 881 OD1 ASP A 58 1.818 17.494 -4.782 1.00 33.43 O ATOM 882 OD2 ASP A 58 3.762 16.878 -4.016 1.00 24.25 O1- ATOM 0 H ASP A 58 0.753 13.345 -2.828 1.00 1.54 H new ATOM 0 HA ASP A 58 1.582 14.532 -5.397 1.00 52.00 H new ATOM 0 HB2 ASP A 58 0.857 15.732 -3.187 1.00 33.24 H new ATOM 0 HB3 ASP A 58 2.415 15.240 -2.554 1.00 33.24 H new ATOM 887 N SER A 59 4.200 14.204 -5.143 1.00 60.21 N ATOM 888 CA SER A 59 5.591 13.716 -5.240 1.00 54.11 C ATOM 889 C SER A 59 6.318 13.819 -3.875 1.00 51.42 C ATOM 890 O SER A 59 7.236 13.038 -3.583 1.00 32.40 O ATOM 891 CB SER A 59 6.338 14.515 -6.322 1.00 62.22 C ATOM 892 OG SER A 59 6.294 15.908 -6.039 1.00 1.02 O ATOM 0 H SER A 59 4.038 15.082 -5.637 1.00 60.21 H new ATOM 0 HA SER A 59 5.576 12.663 -5.520 1.00 54.11 H new ATOM 0 HB2 SER A 59 7.375 14.182 -6.376 1.00 62.22 H new ATOM 0 HB3 SER A 59 5.890 14.323 -7.297 1.00 62.22 H new ATOM 0 HG SER A 59 6.776 16.399 -6.737 1.00 1.02 H new ATOM 898 N LEU A 60 5.896 14.810 -3.064 1.00 4.34 N ATOM 899 CA LEU A 60 6.346 14.993 -1.663 1.00 53.11 C ATOM 900 C LEU A 60 5.851 13.804 -0.814 1.00 0.24 C ATOM 901 O LEU A 60 6.610 13.206 -0.039 1.00 11.31 O ATOM 902 CB LEU A 60 5.799 16.364 -1.128 1.00 71.23 C ATOM 903 CG LEU A 60 6.281 16.891 0.282 1.00 73.24 C ATOM 904 CD1 LEU A 60 5.557 16.211 1.477 1.00 73.34 C ATOM 905 CD2 LEU A 60 7.820 16.789 0.417 1.00 2.34 C ATOM 0 H LEU A 60 5.224 15.517 -3.364 1.00 4.34 H new ATOM 0 HA LEU A 60 7.434 15.016 -1.603 1.00 53.11 H new ATOM 0 HB2 LEU A 60 6.048 17.127 -1.866 1.00 71.23 H new ATOM 0 HB3 LEU A 60 4.712 16.294 -1.097 1.00 71.23 H new ATOM 0 HG LEU A 60 6.000 17.943 0.327 1.00 73.24 H new ATOM 0 HD11 LEU A 60 5.937 16.620 2.413 1.00 73.34 H new ATOM 0 HD12 LEU A 60 4.485 16.398 1.407 1.00 73.34 H new ATOM 0 HD13 LEU A 60 5.740 15.137 1.450 1.00 73.34 H new ATOM 0 HD21 LEU A 60 8.125 17.158 1.396 1.00 2.34 H new ATOM 0 HD22 LEU A 60 8.126 15.748 0.310 1.00 2.34 H new ATOM 0 HD23 LEU A 60 8.294 17.389 -0.360 1.00 2.34 H new ATOM 917 N LEU A 61 4.563 13.478 -1.006 1.00 23.13 N ATOM 918 CA LEU A 61 3.882 12.347 -0.341 1.00 75.35 C ATOM 919 C LEU A 61 4.540 11.015 -0.788 1.00 3.34 C ATOM 920 O LEU A 61 4.675 10.075 -0.005 1.00 4.34 O ATOM 921 CB LEU A 61 2.353 12.400 -0.701 1.00 22.23 C ATOM 922 CG LEU A 61 1.333 11.815 0.336 1.00 3.41 C ATOM 923 CD1 LEU A 61 -0.121 12.119 -0.088 1.00 30.44 C ATOM 924 CD2 LEU A 61 1.522 10.306 0.583 1.00 32.52 C ATOM 0 H LEU A 61 3.953 13.998 -1.636 1.00 23.13 H new ATOM 0 HA LEU A 61 3.981 12.414 0.742 1.00 75.35 H new ATOM 0 HB2 LEU A 61 2.088 13.442 -0.879 1.00 22.23 H new ATOM 0 HB3 LEU A 61 2.213 11.870 -1.643 1.00 22.23 H new ATOM 0 HG LEU A 61 1.538 12.315 1.283 1.00 3.41 H new ATOM 0 HD11 LEU A 61 -0.809 11.703 0.648 1.00 30.44 H new ATOM 0 HD12 LEU A 61 -0.264 13.198 -0.149 1.00 30.44 H new ATOM 0 HD13 LEU A 61 -0.317 11.671 -1.062 1.00 30.44 H new ATOM 0 HD21 LEU A 61 0.786 9.961 1.310 1.00 32.52 H new ATOM 0 HD22 LEU A 61 1.388 9.764 -0.353 1.00 32.52 H new ATOM 0 HD23 LEU A 61 2.525 10.123 0.968 1.00 32.52 H new ATOM 936 N ALA A 62 4.965 10.983 -2.060 1.00 33.11 N ATOM 937 CA ALA A 62 5.611 9.817 -2.688 1.00 42.11 C ATOM 938 C ALA A 62 7.034 9.585 -2.136 1.00 72.13 C ATOM 939 O ALA A 62 7.507 8.444 -2.075 1.00 22.43 O ATOM 940 CB ALA A 62 5.628 10.026 -4.203 1.00 71.54 C ATOM 0 H ALA A 62 4.869 11.778 -2.692 1.00 33.11 H new ATOM 0 HA ALA A 62 5.040 8.919 -2.449 1.00 42.11 H new ATOM 0 HB1 ALA A 62 6.103 9.171 -4.683 1.00 71.54 H new ATOM 0 HB2 ALA A 62 4.606 10.125 -4.568 1.00 71.54 H new ATOM 0 HB3 ALA A 62 6.187 10.932 -4.439 1.00 71.54 H new ATOM 946 N THR A 63 7.707 10.682 -1.743 1.00 51.40 N ATOM 947 CA THR A 63 9.010 10.630 -1.050 1.00 42.43 C ATOM 948 C THR A 63 8.837 10.014 0.360 1.00 34.11 C ATOM 949 O THR A 63 9.683 9.234 0.821 1.00 41.22 O ATOM 950 CB THR A 63 9.652 12.059 -0.964 1.00 51.23 C ATOM 951 OG1 THR A 63 9.831 12.583 -2.291 1.00 2.45 O ATOM 952 CG2 THR A 63 11.012 12.074 -0.235 1.00 61.44 C ATOM 0 H THR A 63 7.364 11.630 -1.896 1.00 51.40 H new ATOM 0 HA THR A 63 9.686 9.996 -1.624 1.00 42.43 H new ATOM 0 HB THR A 63 8.966 12.676 -0.383 1.00 51.23 H new ATOM 0 HG1 THR A 63 8.955 12.757 -2.695 1.00 2.45 H new ATOM 0 HG21 THR A 63 11.401 13.092 -0.211 1.00 61.44 H new ATOM 0 HG22 THR A 63 10.882 11.711 0.784 1.00 61.44 H new ATOM 0 HG23 THR A 63 11.715 11.430 -0.763 1.00 61.44 H new ATOM 960 N ARG A 64 7.715 10.346 1.020 1.00 32.53 N ATOM 961 CA ARG A 64 7.353 9.753 2.321 1.00 54.11 C ATOM 962 C ARG A 64 7.023 8.256 2.151 1.00 75.34 C ATOM 963 O ARG A 64 7.437 7.436 2.966 1.00 4.55 O ATOM 964 CB ARG A 64 6.152 10.508 2.952 1.00 3.03 C ATOM 965 CG ARG A 64 6.432 11.996 3.254 1.00 44.35 C ATOM 966 CD ARG A 64 5.260 12.703 3.959 1.00 12.02 C ATOM 967 NE ARG A 64 5.598 14.099 4.283 1.00 13.42 N ATOM 968 CZ ARG A 64 4.837 14.954 4.984 1.00 34.45 C ATOM 969 NH1 ARG A 64 3.654 14.592 5.477 1.00 52.03 N1+ ATOM 970 NH2 ARG A 64 5.272 16.185 5.201 1.00 4.03 N ATOM 0 H ARG A 64 7.039 11.026 0.672 1.00 32.53 H new ATOM 0 HA ARG A 64 8.205 9.847 2.994 1.00 54.11 H new ATOM 0 HB2 ARG A 64 5.299 10.439 2.277 1.00 3.03 H new ATOM 0 HB3 ARG A 64 5.868 10.008 3.878 1.00 3.03 H new ATOM 0 HG2 ARG A 64 7.322 12.072 3.878 1.00 44.35 H new ATOM 0 HG3 ARG A 64 6.652 12.514 2.321 1.00 44.35 H new ATOM 0 HD2 ARG A 64 4.379 12.679 3.318 1.00 12.02 H new ATOM 0 HD3 ARG A 64 5.005 12.166 4.873 1.00 12.02 H new ATOM 0 HE ARG A 64 6.494 14.449 3.943 1.00 13.42 H new ATOM 0 HH11 ARG A 64 3.306 13.645 5.325 1.00 52.03 H new ATOM 0 HH12 ARG A 64 3.096 15.262 6.006 1.00 52.03 H new ATOM 0 HH21 ARG A 64 6.179 16.477 4.837 1.00 4.03 H new ATOM 0 HH22 ARG A 64 4.700 16.842 5.733 1.00 4.03 H new ATOM 984 N LEU A 65 6.311 7.927 1.056 1.00 23.21 N ATOM 985 CA LEU A 65 5.857 6.553 0.750 1.00 72.34 C ATOM 986 C LEU A 65 7.073 5.619 0.555 1.00 54.43 C ATOM 987 O LEU A 65 7.111 4.511 1.110 1.00 25.32 O ATOM 988 CB LEU A 65 4.933 6.574 -0.514 1.00 22.14 C ATOM 989 CG LEU A 65 4.060 5.296 -0.816 1.00 24.14 C ATOM 990 CD1 LEU A 65 4.881 4.109 -1.390 1.00 70.21 C ATOM 991 CD2 LEU A 65 3.251 4.878 0.438 1.00 24.43 C ATOM 0 H LEU A 65 6.032 8.611 0.353 1.00 23.21 H new ATOM 0 HA LEU A 65 5.277 6.164 1.587 1.00 72.34 H new ATOM 0 HB2 LEU A 65 4.258 7.425 -0.420 1.00 22.14 H new ATOM 0 HB3 LEU A 65 5.562 6.761 -1.384 1.00 22.14 H new ATOM 0 HG LEU A 65 3.361 5.575 -1.604 1.00 24.14 H new ATOM 0 HD11 LEU A 65 4.218 3.264 -1.574 1.00 70.21 H new ATOM 0 HD12 LEU A 65 5.352 4.411 -2.325 1.00 70.21 H new ATOM 0 HD13 LEU A 65 5.649 3.818 -0.674 1.00 70.21 H new ATOM 0 HD21 LEU A 65 2.655 3.994 0.209 1.00 24.43 H new ATOM 0 HD22 LEU A 65 3.937 4.652 1.255 1.00 24.43 H new ATOM 0 HD23 LEU A 65 2.591 5.694 0.734 1.00 24.43 H new ATOM 1003 N THR A 66 8.062 6.093 -0.231 1.00 13.30 N ATOM 1004 CA THR A 66 9.336 5.370 -0.452 1.00 12.21 C ATOM 1005 C THR A 66 10.105 5.211 0.875 1.00 63.33 C ATOM 1006 O THR A 66 10.776 4.202 1.100 1.00 13.30 O ATOM 1007 CB THR A 66 10.240 6.087 -1.514 1.00 64.34 C ATOM 1008 OG1 THR A 66 10.468 7.454 -1.149 1.00 64.20 O ATOM 1009 CG2 THR A 66 9.629 6.031 -2.919 1.00 73.01 C ATOM 0 H THR A 66 8.003 6.982 -0.728 1.00 13.30 H new ATOM 0 HA THR A 66 9.084 4.384 -0.842 1.00 12.21 H new ATOM 0 HB THR A 66 11.189 5.552 -1.532 1.00 64.34 H new ATOM 0 HG1 THR A 66 9.995 7.653 -0.314 1.00 64.20 H new ATOM 0 HG21 THR A 66 10.288 6.539 -3.623 1.00 73.01 H new ATOM 0 HG22 THR A 66 9.508 4.991 -3.222 1.00 73.01 H new ATOM 0 HG23 THR A 66 8.656 6.523 -2.913 1.00 73.01 H new ATOM 1017 N GLY A 67 9.973 6.237 1.736 1.00 33.30 N ATOM 1018 CA GLY A 67 10.482 6.223 3.116 1.00 10.21 C ATOM 1019 C GLY A 67 9.863 5.122 3.985 1.00 3.13 C ATOM 1020 O GLY A 67 10.566 4.491 4.773 1.00 60.41 O ATOM 0 H GLY A 67 9.504 7.108 1.488 1.00 33.30 H new ATOM 0 HA2 GLY A 67 11.564 6.093 3.094 1.00 10.21 H new ATOM 0 HA3 GLY A 67 10.287 7.191 3.577 1.00 10.21 H new ATOM 1024 N GLN A 68 8.541 4.888 3.833 1.00 64.34 N ATOM 1025 CA GLN A 68 7.823 3.794 4.544 1.00 53.45 C ATOM 1026 C GLN A 68 8.275 2.412 4.030 1.00 62.14 C ATOM 1027 O GLN A 68 8.352 1.440 4.800 1.00 45.22 O ATOM 1028 CB GLN A 68 6.269 3.953 4.437 1.00 60.11 C ATOM 1029 CG GLN A 68 5.621 4.834 5.530 1.00 51.01 C ATOM 1030 CD GLN A 68 6.086 6.288 5.526 1.00 4.24 C ATOM 1031 OE1 GLN A 68 5.385 7.135 4.793 1.00 22.22 O flip ATOM 1032 NE2 GLN A 68 7.071 6.644 6.175 1.00 65.31 N flip ATOM 0 H GLN A 68 7.942 5.443 3.222 1.00 64.34 H new ATOM 0 HA GLN A 68 8.084 3.866 5.600 1.00 53.45 H new ATOM 0 HB2 GLN A 68 6.029 4.377 3.462 1.00 60.11 H new ATOM 0 HB3 GLN A 68 5.815 2.963 4.474 1.00 60.11 H new ATOM 0 HG2 GLN A 68 4.539 4.811 5.403 1.00 51.01 H new ATOM 0 HG3 GLN A 68 5.837 4.399 6.506 1.00 51.01 H new ATOM 0 HE21 GLN A 68 7.589 5.963 6.730 1.00 65.31 H new ATOM 0 HE22 GLN A 68 7.368 7.620 6.157 1.00 65.31 H new ATOM 1041 N LEU A 69 8.578 2.343 2.725 1.00 1.33 N ATOM 1042 CA LEU A 69 9.171 1.149 2.099 1.00 1.03 C ATOM 1043 C LEU A 69 10.599 0.920 2.632 1.00 4.23 C ATOM 1044 O LEU A 69 11.009 -0.221 2.833 1.00 74.44 O ATOM 1045 CB LEU A 69 9.143 1.293 0.552 1.00 24.03 C ATOM 1046 CG LEU A 69 7.721 1.185 -0.092 1.00 51.33 C ATOM 1047 CD1 LEU A 69 7.725 1.624 -1.573 1.00 34.13 C ATOM 1048 CD2 LEU A 69 7.163 -0.251 0.071 1.00 45.31 C ATOM 0 H LEU A 69 8.420 3.112 2.074 1.00 1.33 H new ATOM 0 HA LEU A 69 8.582 0.270 2.361 1.00 1.03 H new ATOM 0 HB2 LEU A 69 9.576 2.257 0.283 1.00 24.03 H new ATOM 0 HB3 LEU A 69 9.782 0.524 0.118 1.00 24.03 H new ATOM 0 HG LEU A 69 7.061 1.872 0.437 1.00 51.33 H new ATOM 0 HD11 LEU A 69 6.719 1.534 -1.982 1.00 34.13 H new ATOM 0 HD12 LEU A 69 8.054 2.661 -1.644 1.00 34.13 H new ATOM 0 HD13 LEU A 69 8.405 0.988 -2.139 1.00 34.13 H new ATOM 0 HD21 LEU A 69 6.173 -0.310 -0.382 1.00 45.31 H new ATOM 0 HD22 LEU A 69 7.830 -0.959 -0.421 1.00 45.31 H new ATOM 0 HD23 LEU A 69 7.092 -0.496 1.131 1.00 45.31 H new ATOM 1060 N HIS A 70 11.322 2.028 2.911 1.00 74.05 N ATOM 1061 CA HIS A 70 12.676 1.983 3.513 1.00 35.14 C ATOM 1062 C HIS A 70 12.625 1.411 4.950 1.00 54.13 C ATOM 1063 O HIS A 70 13.597 0.805 5.416 1.00 71.21 O ATOM 1064 CB HIS A 70 13.344 3.391 3.520 1.00 55.13 C ATOM 1065 CG HIS A 70 13.692 3.935 2.155 1.00 1.41 C ATOM 1066 ND1 HIS A 70 13.577 5.269 1.813 1.00 15.33 N ATOM 1067 CD2 HIS A 70 14.191 3.317 1.059 1.00 4.13 C ATOM 1068 CE1 HIS A 70 13.974 5.441 0.567 1.00 34.32 C ATOM 1069 NE2 HIS A 70 14.356 4.275 0.086 1.00 61.42 N ATOM 0 H HIS A 70 10.987 2.974 2.727 1.00 74.05 H new ATOM 0 HA HIS A 70 13.283 1.321 2.895 1.00 35.14 H new ATOM 0 HB2 HIS A 70 12.673 4.093 4.015 1.00 55.13 H new ATOM 0 HB3 HIS A 70 14.253 3.343 4.119 1.00 55.13 H new ATOM 0 HD2 HIS A 70 14.418 2.265 0.966 1.00 4.13 H new ATOM 0 HE1 HIS A 70 13.984 6.379 0.031 1.00 34.32 H new ATOM 0 HE2 HIS A 70 14.715 4.110 -0.854 1.00 61.42 H new ATOM 1078 N GLN A 71 11.482 1.596 5.637 1.00 51.42 N ATOM 1079 CA GLN A 71 11.265 1.059 7.004 1.00 45.22 C ATOM 1080 C GLN A 71 11.071 -0.467 6.973 1.00 10.23 C ATOM 1081 O GLN A 71 11.417 -1.167 7.933 1.00 1.43 O ATOM 1082 CB GLN A 71 10.045 1.738 7.675 1.00 34.14 C ATOM 1083 CG GLN A 71 10.111 3.274 7.695 1.00 42.30 C ATOM 1084 CD GLN A 71 9.080 3.901 8.632 1.00 63.32 C ATOM 1085 OE1 GLN A 71 7.884 4.167 8.128 1.00 55.01 O flip ATOM 1086 NE2 GLN A 71 9.360 4.127 9.808 1.00 73.24 N flip ATOM 0 H GLN A 71 10.686 2.117 5.269 1.00 51.42 H new ATOM 0 HA GLN A 71 12.155 1.281 7.593 1.00 45.22 H new ATOM 0 HB2 GLN A 71 9.139 1.431 7.152 1.00 34.14 H new ATOM 0 HB3 GLN A 71 9.960 1.376 8.699 1.00 34.14 H new ATOM 0 HG2 GLN A 71 11.110 3.586 8.001 1.00 42.30 H new ATOM 0 HG3 GLN A 71 9.954 3.653 6.685 1.00 42.30 H new ATOM 0 HE21 GLN A 71 10.292 3.909 10.161 1.00 73.24 H new ATOM 0 HE22 GLN A 71 8.661 4.532 10.430 1.00 73.24 H new ATOM 1095 N ALA A 72 10.504 -0.965 5.858 1.00 23.20 N ATOM 1096 CA ALA A 72 10.400 -2.415 5.578 1.00 10.14 C ATOM 1097 C ALA A 72 11.726 -2.969 4.983 1.00 11.15 C ATOM 1098 O ALA A 72 11.831 -4.164 4.666 1.00 32.53 O ATOM 1099 CB ALA A 72 9.213 -2.672 4.631 1.00 20.04 C ATOM 0 H ALA A 72 10.105 -0.378 5.126 1.00 23.20 H new ATOM 0 HA ALA A 72 10.224 -2.944 6.515 1.00 10.14 H new ATOM 0 HB1 ALA A 72 9.137 -3.740 4.425 1.00 20.04 H new ATOM 0 HB2 ALA A 72 8.292 -2.326 5.100 1.00 20.04 H new ATOM 0 HB3 ALA A 72 9.369 -2.132 3.697 1.00 20.04 H new ATOM 1105 N GLY A 73 12.725 -2.070 4.836 1.00 2.24 N ATOM 1106 CA GLY A 73 14.060 -2.415 4.337 1.00 61.24 C ATOM 1107 C GLY A 73 14.108 -2.584 2.826 1.00 11.31 C ATOM 1108 O GLY A 73 15.033 -3.196 2.310 1.00 43.42 O ATOM 0 H GLY A 73 12.619 -1.081 5.064 1.00 2.24 H new ATOM 0 HA2 GLY A 73 14.764 -1.637 4.632 1.00 61.24 H new ATOM 0 HA3 GLY A 73 14.390 -3.339 4.811 1.00 61.24 H new ATOM 1112 N TYR A 74 13.105 -2.046 2.119 1.00 21.33 N ATOM 1113 CA TYR A 74 13.055 -2.051 0.648 1.00 62.10 C ATOM 1114 C TYR A 74 13.579 -0.731 0.095 1.00 51.04 C ATOM 1115 O TYR A 74 13.146 0.345 0.524 1.00 43.51 O ATOM 1116 CB TYR A 74 11.612 -2.293 0.148 1.00 12.33 C ATOM 1117 CG TYR A 74 11.118 -3.708 0.447 1.00 53.31 C ATOM 1118 CD1 TYR A 74 11.520 -4.791 -0.341 1.00 12.54 C ATOM 1119 CD2 TYR A 74 10.278 -3.968 1.522 1.00 53.10 C ATOM 1120 CE1 TYR A 74 11.095 -6.071 -0.060 1.00 52.55 C ATOM 1121 CE2 TYR A 74 9.850 -5.246 1.804 1.00 32.41 C ATOM 1122 CZ TYR A 74 10.259 -6.295 1.015 1.00 71.23 C ATOM 1123 OH TYR A 74 9.837 -7.576 1.302 1.00 34.40 O ATOM 0 H TYR A 74 12.301 -1.592 2.552 1.00 21.33 H new ATOM 0 HA TYR A 74 13.688 -2.863 0.291 1.00 62.10 H new ATOM 0 HB2 TYR A 74 10.943 -1.572 0.617 1.00 12.33 H new ATOM 0 HB3 TYR A 74 11.569 -2.116 -0.927 1.00 12.33 H new ATOM 0 HD1 TYR A 74 12.174 -4.621 -1.183 1.00 12.54 H new ATOM 0 HD2 TYR A 74 9.954 -3.151 2.150 1.00 53.10 H new ATOM 0 HE1 TYR A 74 11.415 -6.896 -0.679 1.00 52.55 H new ATOM 0 HE2 TYR A 74 9.194 -5.424 2.643 1.00 32.41 H new ATOM 0 HH TYR A 74 9.255 -7.560 2.090 1.00 34.40 H new ATOM 1133 N GLU A 75 14.522 -0.829 -0.851 1.00 30.25 N ATOM 1134 CA GLU A 75 15.076 0.331 -1.541 1.00 41.40 C ATOM 1135 C GLU A 75 14.041 0.814 -2.584 1.00 12.03 C ATOM 1136 O GLU A 75 13.699 0.085 -3.526 1.00 11.22 O ATOM 1137 CB GLU A 75 16.464 -0.009 -2.193 1.00 4.53 C ATOM 1138 CG GLU A 75 17.485 1.160 -2.215 1.00 64.50 C ATOM 1139 CD GLU A 75 16.912 2.484 -2.755 1.00 52.24 C ATOM 1140 OE1 GLU A 75 16.401 3.294 -1.948 1.00 24.20 O ATOM 1141 OE2 GLU A 75 16.957 2.720 -3.981 1.00 40.51 O1- ATOM 0 H GLU A 75 14.919 -1.718 -1.156 1.00 30.25 H new ATOM 0 HA GLU A 75 15.266 1.136 -0.831 1.00 41.40 H new ATOM 0 HB2 GLU A 75 16.906 -0.847 -1.654 1.00 4.53 H new ATOM 0 HB3 GLU A 75 16.295 -0.343 -3.217 1.00 4.53 H new ATOM 0 HG2 GLU A 75 17.857 1.323 -1.203 1.00 64.50 H new ATOM 0 HG3 GLU A 75 18.340 0.870 -2.826 1.00 64.50 H new ATOM 1148 N ALA A 76 13.560 2.045 -2.383 1.00 70.33 N ATOM 1149 CA ALA A 76 12.483 2.649 -3.172 1.00 75.30 C ATOM 1150 C ALA A 76 12.835 4.106 -3.472 1.00 43.33 C ATOM 1151 O ALA A 76 13.299 4.828 -2.581 1.00 71.03 O ATOM 1152 CB ALA A 76 11.158 2.543 -2.410 1.00 20.55 C ATOM 0 H ALA A 76 13.916 2.661 -1.652 1.00 70.33 H new ATOM 0 HA ALA A 76 12.370 2.118 -4.117 1.00 75.30 H new ATOM 0 HB1 ALA A 76 10.361 2.994 -3.001 1.00 20.55 H new ATOM 0 HB2 ALA A 76 10.926 1.494 -2.228 1.00 20.55 H new ATOM 0 HB3 ALA A 76 11.243 3.066 -1.458 1.00 20.55 H new ATOM 1158 N GLN A 77 12.619 4.532 -4.731 1.00 34.23 N ATOM 1159 CA GLN A 77 12.936 5.900 -5.192 1.00 51.31 C ATOM 1160 C GLN A 77 11.740 6.550 -5.902 1.00 12.24 C ATOM 1161 O GLN A 77 10.955 5.881 -6.591 1.00 53.11 O ATOM 1162 CB GLN A 77 14.180 5.898 -6.130 1.00 13.23 C ATOM 1163 CG GLN A 77 15.499 5.506 -5.431 1.00 44.22 C ATOM 1164 CD GLN A 77 15.873 6.432 -4.263 1.00 14.22 C ATOM 1165 OE1 GLN A 77 15.574 7.625 -4.270 1.00 54.35 O ATOM 1166 NE2 GLN A 77 16.524 5.892 -3.249 1.00 65.53 N ATOM 0 H GLN A 77 12.220 3.939 -5.458 1.00 34.23 H new ATOM 0 HA GLN A 77 13.166 6.492 -4.306 1.00 51.31 H new ATOM 0 HB2 GLN A 77 13.999 5.207 -6.953 1.00 13.23 H new ATOM 0 HB3 GLN A 77 14.294 6.891 -6.566 1.00 13.23 H new ATOM 0 HG2 GLN A 77 15.415 4.484 -5.061 1.00 44.22 H new ATOM 0 HG3 GLN A 77 16.306 5.515 -6.164 1.00 44.22 H new ATOM 0 HE21 GLN A 77 16.761 4.900 -3.265 1.00 65.53 H new ATOM 0 HE22 GLN A 77 16.790 6.467 -2.449 1.00 65.53 H new ATOM 1175 N LEU A 78 11.632 7.878 -5.707 1.00 44.24 N ATOM 1176 CA LEU A 78 10.633 8.738 -6.365 1.00 21.22 C ATOM 1177 C LEU A 78 10.842 8.757 -7.901 1.00 43.43 C ATOM 1178 O LEU A 78 9.878 8.908 -8.667 1.00 41.43 O ATOM 1179 CB LEU A 78 10.713 10.171 -5.749 1.00 14.23 C ATOM 1180 CG LEU A 78 9.794 11.264 -6.382 1.00 15.05 C ATOM 1181 CD1 LEU A 78 8.303 10.860 -6.356 1.00 34.43 C ATOM 1182 CD2 LEU A 78 10.019 12.649 -5.721 1.00 45.24 C ATOM 0 H LEU A 78 12.248 8.391 -5.076 1.00 44.24 H new ATOM 0 HA LEU A 78 9.634 8.338 -6.192 1.00 21.22 H new ATOM 0 HB2 LEU A 78 10.473 10.098 -4.688 1.00 14.23 H new ATOM 0 HB3 LEU A 78 11.745 10.513 -5.819 1.00 14.23 H new ATOM 0 HG LEU A 78 10.080 11.348 -7.430 1.00 15.05 H new ATOM 0 HD11 LEU A 78 7.704 11.651 -6.807 1.00 34.43 H new ATOM 0 HD12 LEU A 78 8.166 9.936 -6.918 1.00 34.43 H new ATOM 0 HD13 LEU A 78 7.985 10.707 -5.325 1.00 34.43 H new ATOM 0 HD21 LEU A 78 9.363 13.385 -6.186 1.00 45.24 H new ATOM 0 HD22 LEU A 78 9.795 12.585 -4.656 1.00 45.24 H new ATOM 0 HD23 LEU A 78 11.057 12.952 -5.855 1.00 45.24 H new ATOM 1194 N SER A 79 12.103 8.569 -8.328 1.00 25.13 N ATOM 1195 CA SER A 79 12.482 8.481 -9.749 1.00 0.45 C ATOM 1196 C SER A 79 11.709 7.352 -10.468 1.00 13.22 C ATOM 1197 O SER A 79 11.116 7.565 -11.542 1.00 11.33 O ATOM 1198 CB SER A 79 14.007 8.258 -9.853 1.00 20.11 C ATOM 1199 OG SER A 79 14.718 9.254 -9.126 1.00 63.51 O ATOM 0 H SER A 79 12.894 8.473 -7.691 1.00 25.13 H new ATOM 0 HA SER A 79 12.218 9.416 -10.244 1.00 0.45 H new ATOM 0 HB2 SER A 79 14.261 7.270 -9.468 1.00 20.11 H new ATOM 0 HB3 SER A 79 14.311 8.280 -10.900 1.00 20.11 H new ATOM 0 HG SER A 79 15.681 9.091 -9.205 1.00 63.51 H new ATOM 1205 N ASP A 80 11.678 6.166 -9.835 1.00 1.33 N ATOM 1206 CA ASP A 80 11.013 4.977 -10.398 1.00 30.24 C ATOM 1207 C ASP A 80 9.482 5.049 -10.205 1.00 73.44 C ATOM 1208 O ASP A 80 8.757 4.276 -10.811 1.00 53.41 O ATOM 1209 CB ASP A 80 11.609 3.675 -9.806 1.00 53.05 C ATOM 1210 CG ASP A 80 11.214 2.406 -10.587 1.00 53.20 C ATOM 1211 OD1 ASP A 80 11.553 2.320 -11.789 1.00 52.33 O ATOM 1212 OD2 ASP A 80 10.598 1.484 -10.012 1.00 10.01 O1- ATOM 0 H ASP A 80 12.110 6.005 -8.925 1.00 1.33 H new ATOM 0 HA ASP A 80 11.201 4.961 -11.472 1.00 30.24 H new ATOM 0 HB2 ASP A 80 12.696 3.758 -9.789 1.00 53.05 H new ATOM 0 HB3 ASP A 80 11.281 3.572 -8.772 1.00 53.05 H new ATOM 1217 N LEU A 81 9.008 5.965 -9.334 1.00 74.15 N ATOM 1218 CA LEU A 81 7.561 6.291 -9.211 1.00 5.11 C ATOM 1219 C LEU A 81 7.057 7.124 -10.411 1.00 21.15 C ATOM 1220 O LEU A 81 5.890 7.026 -10.780 1.00 13.13 O ATOM 1221 CB LEU A 81 7.267 7.031 -7.871 1.00 54.12 C ATOM 1222 CG LEU A 81 7.162 6.121 -6.605 1.00 51.30 C ATOM 1223 CD1 LEU A 81 7.137 6.955 -5.311 1.00 0.24 C ATOM 1224 CD2 LEU A 81 5.914 5.203 -6.689 1.00 3.20 C ATOM 0 H LEU A 81 9.605 6.497 -8.701 1.00 74.15 H new ATOM 0 HA LEU A 81 7.017 5.346 -9.212 1.00 5.11 H new ATOM 0 HB2 LEU A 81 8.054 7.767 -7.703 1.00 54.12 H new ATOM 0 HB3 LEU A 81 6.333 7.582 -7.979 1.00 54.12 H new ATOM 0 HG LEU A 81 8.052 5.492 -6.577 1.00 51.30 H new ATOM 0 HD11 LEU A 81 7.063 6.290 -4.451 1.00 0.24 H new ATOM 0 HD12 LEU A 81 8.053 7.542 -5.239 1.00 0.24 H new ATOM 0 HD13 LEU A 81 6.277 7.625 -5.326 1.00 0.24 H new ATOM 0 HD21 LEU A 81 5.861 4.578 -5.797 1.00 3.20 H new ATOM 0 HD22 LEU A 81 5.015 5.816 -6.756 1.00 3.20 H new ATOM 0 HD23 LEU A 81 5.988 4.569 -7.572 1.00 3.20 H new ATOM 1236 N PHE A 82 7.928 7.960 -10.998 1.00 24.12 N ATOM 1237 CA PHE A 82 7.607 8.671 -12.261 1.00 60.00 C ATOM 1238 C PHE A 82 7.687 7.698 -13.452 1.00 71.45 C ATOM 1239 O PHE A 82 6.971 7.862 -14.449 1.00 4.01 O ATOM 1240 CB PHE A 82 8.544 9.882 -12.479 1.00 43.43 C ATOM 1241 CG PHE A 82 8.295 11.036 -11.506 1.00 12.01 C ATOM 1242 CD1 PHE A 82 9.240 11.400 -10.553 1.00 13.30 C ATOM 1243 CD2 PHE A 82 7.105 11.764 -11.561 1.00 61.11 C ATOM 1244 CE1 PHE A 82 9.005 12.449 -9.685 1.00 43.04 C ATOM 1245 CE2 PHE A 82 6.871 12.813 -10.690 1.00 71.25 C ATOM 1246 CZ PHE A 82 7.824 13.157 -9.754 1.00 71.24 C ATOM 0 H PHE A 82 8.856 8.164 -10.627 1.00 24.12 H new ATOM 0 HA PHE A 82 6.589 9.053 -12.187 1.00 60.00 H new ATOM 0 HB2 PHE A 82 9.578 9.552 -12.380 1.00 43.43 H new ATOM 0 HB3 PHE A 82 8.421 10.246 -13.499 1.00 43.43 H new ATOM 0 HD1 PHE A 82 10.170 10.855 -10.490 1.00 13.30 H new ATOM 0 HD2 PHE A 82 6.356 11.504 -12.294 1.00 61.11 H new ATOM 0 HE1 PHE A 82 9.750 12.715 -8.949 1.00 43.04 H new ATOM 0 HE2 PHE A 82 5.943 13.362 -10.743 1.00 71.25 H new ATOM 0 HZ PHE A 82 7.645 13.979 -9.077 1.00 71.24 H new ATOM 1256 N ASN A 83 8.572 6.697 -13.332 1.00 71.43 N ATOM 1257 CA ASN A 83 8.730 5.635 -14.347 1.00 50.35 C ATOM 1258 C ASN A 83 7.590 4.600 -14.221 1.00 43.32 C ATOM 1259 O ASN A 83 7.103 4.061 -15.220 1.00 2.43 O ATOM 1260 CB ASN A 83 10.118 4.949 -14.173 1.00 25.24 C ATOM 1261 CG ASN A 83 10.434 3.868 -15.217 1.00 54.41 C ATOM 1262 OD1 ASN A 83 10.002 3.949 -16.373 1.00 3.24 O ATOM 1263 ND2 ASN A 83 11.191 2.851 -14.823 1.00 11.23 N ATOM 0 H ASN A 83 9.198 6.598 -12.533 1.00 71.43 H new ATOM 0 HA ASN A 83 8.678 6.077 -15.342 1.00 50.35 H new ATOM 0 HB2 ASN A 83 10.894 5.713 -14.215 1.00 25.24 H new ATOM 0 HB3 ASN A 83 10.165 4.501 -13.180 1.00 25.24 H new ATOM 0 HD21 ASN A 83 11.431 2.109 -15.481 1.00 11.23 H new ATOM 0 HD22 ASN A 83 11.533 2.812 -13.863 1.00 11.23 H new ATOM 1270 N HIS A 84 7.133 4.372 -12.981 1.00 15.15 N ATOM 1271 CA HIS A 84 6.112 3.361 -12.641 1.00 42.10 C ATOM 1272 C HIS A 84 5.147 3.980 -11.603 1.00 13.12 C ATOM 1273 O HIS A 84 5.321 3.783 -10.396 1.00 54.15 O ATOM 1274 CB HIS A 84 6.758 2.060 -12.063 1.00 72.20 C ATOM 1275 CG HIS A 84 7.796 1.390 -12.933 1.00 43.14 C ATOM 1276 ND1 HIS A 84 8.937 0.788 -12.438 1.00 55.03 N ATOM 1277 CD2 HIS A 84 7.842 1.205 -14.269 1.00 43.43 C ATOM 1278 CE1 HIS A 84 9.625 0.272 -13.438 1.00 31.22 C ATOM 1279 NE2 HIS A 84 8.982 0.507 -14.554 1.00 32.13 N ATOM 0 H HIS A 84 7.466 4.892 -12.170 1.00 15.15 H new ATOM 0 HA HIS A 84 5.575 3.079 -13.547 1.00 42.10 H new ATOM 0 HB2 HIS A 84 7.218 2.302 -11.105 1.00 72.20 H new ATOM 0 HB3 HIS A 84 5.963 1.342 -11.863 1.00 72.20 H new ATOM 0 HD1 HIS A 84 9.205 0.749 -11.455 1.00 55.03 H new ATOM 0 HD2 HIS A 84 7.109 1.547 -14.985 1.00 43.43 H new ATOM 0 HE1 HIS A 84 10.563 -0.256 -13.351 1.00 31.22 H new ATOM 1288 N PRO A 85 4.168 4.823 -12.055 1.00 12.11 N ATOM 1289 CA PRO A 85 3.157 5.433 -11.158 1.00 14.33 C ATOM 1290 C PRO A 85 2.109 4.410 -10.679 1.00 63.32 C ATOM 1291 O PRO A 85 1.465 4.606 -9.644 1.00 54.33 O ATOM 1292 CB PRO A 85 2.522 6.549 -12.033 1.00 72.15 C ATOM 1293 CG PRO A 85 3.414 6.676 -13.236 1.00 11.34 C ATOM 1294 CD PRO A 85 3.992 5.302 -13.446 1.00 63.43 C ATOM 0 HA PRO A 85 3.595 5.817 -10.236 1.00 14.33 H new ATOM 0 HB2 PRO A 85 1.505 6.287 -12.325 1.00 72.15 H new ATOM 0 HB3 PRO A 85 2.464 7.490 -11.487 1.00 72.15 H new ATOM 0 HG2 PRO A 85 2.852 7.004 -14.110 1.00 11.34 H new ATOM 0 HG3 PRO A 85 4.200 7.412 -13.067 1.00 11.34 H new ATOM 0 HD2 PRO A 85 3.320 4.660 -14.016 1.00 63.43 H new ATOM 0 HD3 PRO A 85 4.937 5.336 -13.988 1.00 63.43 H new ATOM 1302 N ARG A 86 1.947 3.329 -11.465 1.00 35.33 N ATOM 1303 CA ARG A 86 1.067 2.201 -11.138 1.00 52.33 C ATOM 1304 C ARG A 86 1.654 1.381 -9.972 1.00 60.22 C ATOM 1305 O ARG A 86 2.872 1.176 -9.904 1.00 45.42 O ATOM 1306 CB ARG A 86 0.843 1.314 -12.400 1.00 5.20 C ATOM 1307 CG ARG A 86 -0.376 1.700 -13.256 1.00 44.40 C ATOM 1308 CD ARG A 86 -0.357 3.155 -13.773 1.00 74.33 C ATOM 1309 NE ARG A 86 0.648 3.375 -14.835 1.00 11.24 N ATOM 1310 CZ ARG A 86 0.890 4.553 -15.439 1.00 15.32 C ATOM 1311 NH1 ARG A 86 0.236 5.655 -15.100 1.00 11.03 N1+ ATOM 1312 NH2 ARG A 86 1.811 4.627 -16.384 1.00 51.52 N ATOM 0 H ARG A 86 2.432 3.217 -12.355 1.00 35.33 H new ATOM 0 HA ARG A 86 0.099 2.586 -10.818 1.00 52.33 H new ATOM 0 HB2 ARG A 86 1.736 1.362 -13.023 1.00 5.20 H new ATOM 0 HB3 ARG A 86 0.732 0.277 -12.082 1.00 5.20 H new ATOM 0 HG2 ARG A 86 -0.434 1.025 -14.110 1.00 44.40 H new ATOM 0 HG3 ARG A 86 -1.281 1.548 -12.667 1.00 44.40 H new ATOM 0 HD2 ARG A 86 -1.345 3.412 -14.156 1.00 74.33 H new ATOM 0 HD3 ARG A 86 -0.152 3.828 -12.941 1.00 74.33 H new ATOM 0 HE ARG A 86 1.201 2.571 -15.133 1.00 11.24 H new ATOM 0 HH11 ARG A 86 -0.470 5.623 -14.365 1.00 11.03 H new ATOM 0 HH12 ARG A 86 0.439 6.535 -15.574 1.00 11.03 H new ATOM 0 HH21 ARG A 86 2.334 3.794 -16.652 1.00 51.52 H new ATOM 0 HH22 ARG A 86 1.998 5.517 -16.845 1.00 51.52 H new ATOM 1326 N LEU A 87 0.756 0.899 -9.094 1.00 52.23 N ATOM 1327 CA LEU A 87 1.106 0.239 -7.820 1.00 35.35 C ATOM 1328 C LEU A 87 1.970 -1.002 -8.048 1.00 4.43 C ATOM 1329 O LEU A 87 3.137 -1.032 -7.653 1.00 70.10 O ATOM 1330 CB LEU A 87 -0.199 -0.118 -7.046 1.00 71.12 C ATOM 1331 CG LEU A 87 -0.079 -0.544 -5.533 1.00 12.14 C ATOM 1332 CD1 LEU A 87 -1.444 -0.429 -4.847 1.00 51.01 C ATOM 1333 CD2 LEU A 87 0.488 -1.974 -5.316 1.00 40.12 C ATOM 0 H LEU A 87 -0.250 0.957 -9.251 1.00 52.23 H new ATOM 0 HA LEU A 87 1.699 0.930 -7.220 1.00 35.35 H new ATOM 0 HB2 LEU A 87 -0.862 0.746 -7.096 1.00 71.12 H new ATOM 0 HB3 LEU A 87 -0.692 -0.930 -7.582 1.00 71.12 H new ATOM 0 HG LEU A 87 0.641 0.143 -5.088 1.00 12.14 H new ATOM 0 HD11 LEU A 87 -1.352 -0.725 -3.802 1.00 51.01 H new ATOM 0 HD12 LEU A 87 -1.793 0.602 -4.903 1.00 51.01 H new ATOM 0 HD13 LEU A 87 -2.159 -1.082 -5.348 1.00 51.01 H new ATOM 0 HD21 LEU A 87 0.538 -2.188 -4.248 1.00 40.12 H new ATOM 0 HD22 LEU A 87 -0.163 -2.701 -5.802 1.00 40.12 H new ATOM 0 HD23 LEU A 87 1.488 -2.038 -5.746 1.00 40.12 H new ATOM 1345 N ALA A 88 1.392 -2.020 -8.716 1.00 11.20 N ATOM 1346 CA ALA A 88 2.045 -3.351 -8.852 1.00 54.51 C ATOM 1347 C ALA A 88 3.155 -3.301 -9.903 1.00 72.31 C ATOM 1348 O ALA A 88 4.034 -4.169 -9.950 1.00 71.01 O ATOM 1349 CB ALA A 88 1.019 -4.443 -9.191 1.00 4.35 C ATOM 0 H ALA A 88 0.481 -1.954 -9.169 1.00 11.20 H new ATOM 0 HA ALA A 88 2.493 -3.605 -7.891 1.00 54.51 H new ATOM 0 HB1 ALA A 88 1.527 -5.403 -9.284 1.00 4.35 H new ATOM 0 HB2 ALA A 88 0.274 -4.502 -8.397 1.00 4.35 H new ATOM 0 HB3 ALA A 88 0.527 -4.200 -10.133 1.00 4.35 H new ATOM 1355 N ASP A 89 3.094 -2.260 -10.742 1.00 21.05 N ATOM 1356 CA ASP A 89 4.085 -1.998 -11.790 1.00 73.42 C ATOM 1357 C ASP A 89 5.384 -1.439 -11.151 1.00 74.44 C ATOM 1358 O ASP A 89 6.485 -1.681 -11.649 1.00 30.21 O ATOM 1359 CB ASP A 89 3.472 -1.012 -12.825 1.00 52.41 C ATOM 1360 CG ASP A 89 4.090 -1.116 -14.227 1.00 34.03 C ATOM 1361 OD1 ASP A 89 3.761 -2.091 -14.944 1.00 34.35 O ATOM 1362 OD2 ASP A 89 4.884 -0.234 -14.621 1.00 52.34 O1- ATOM 0 H ASP A 89 2.345 -1.568 -10.711 1.00 21.05 H new ATOM 0 HA ASP A 89 4.348 -2.919 -12.311 1.00 73.42 H new ATOM 0 HB2 ASP A 89 2.400 -1.196 -12.897 1.00 52.41 H new ATOM 0 HB3 ASP A 89 3.596 0.007 -12.459 1.00 52.41 H new ATOM 1367 N PHE A 90 5.224 -0.690 -10.033 1.00 40.31 N ATOM 1368 CA PHE A 90 6.354 -0.175 -9.215 1.00 64.41 C ATOM 1369 C PHE A 90 6.839 -1.242 -8.214 1.00 55.44 C ATOM 1370 O PHE A 90 8.049 -1.440 -8.038 1.00 71.35 O ATOM 1371 CB PHE A 90 5.913 1.112 -8.454 1.00 13.53 C ATOM 1372 CG PHE A 90 6.979 1.703 -7.517 1.00 70.33 C ATOM 1373 CD1 PHE A 90 8.116 2.319 -8.032 1.00 34.25 C ATOM 1374 CD2 PHE A 90 6.843 1.635 -6.127 1.00 61.20 C ATOM 1375 CE1 PHE A 90 9.084 2.844 -7.192 1.00 71.14 C ATOM 1376 CE2 PHE A 90 7.811 2.165 -5.290 1.00 55.13 C ATOM 1377 CZ PHE A 90 8.933 2.767 -5.824 1.00 2.52 C ATOM 0 H PHE A 90 4.308 -0.425 -9.671 1.00 40.31 H new ATOM 0 HA PHE A 90 7.181 0.067 -9.882 1.00 64.41 H new ATOM 0 HB2 PHE A 90 5.630 1.870 -9.184 1.00 13.53 H new ATOM 0 HB3 PHE A 90 5.021 0.884 -7.870 1.00 13.53 H new ATOM 0 HD1 PHE A 90 8.245 2.389 -9.102 1.00 34.25 H new ATOM 0 HD2 PHE A 90 5.971 1.163 -5.700 1.00 61.20 H new ATOM 0 HE1 PHE A 90 9.961 3.316 -7.611 1.00 71.14 H new ATOM 0 HE2 PHE A 90 7.688 2.107 -4.219 1.00 55.13 H new ATOM 0 HZ PHE A 90 9.690 3.176 -5.172 1.00 2.52 H new ATOM 1387 N ALA A 91 5.872 -1.918 -7.575 1.00 44.42 N ATOM 1388 CA ALA A 91 6.118 -2.878 -6.480 1.00 12.33 C ATOM 1389 C ALA A 91 6.986 -4.061 -6.945 1.00 0.10 C ATOM 1390 O ALA A 91 7.963 -4.434 -6.286 1.00 73.13 O ATOM 1391 CB ALA A 91 4.781 -3.366 -5.904 1.00 43.22 C ATOM 0 H ALA A 91 4.884 -1.814 -7.805 1.00 44.42 H new ATOM 0 HA ALA A 91 6.674 -2.365 -5.695 1.00 12.33 H new ATOM 0 HB1 ALA A 91 4.969 -4.074 -5.097 1.00 43.22 H new ATOM 0 HB2 ALA A 91 4.219 -2.516 -5.517 1.00 43.22 H new ATOM 0 HB3 ALA A 91 4.204 -3.855 -6.688 1.00 43.22 H new ATOM 1397 N ALA A 92 6.641 -4.610 -8.118 1.00 44.44 N ATOM 1398 CA ALA A 92 7.372 -5.743 -8.723 1.00 0.22 C ATOM 1399 C ALA A 92 8.801 -5.345 -9.185 1.00 24.23 C ATOM 1400 O ALA A 92 9.603 -6.222 -9.501 1.00 22.24 O ATOM 1401 CB ALA A 92 6.557 -6.322 -9.893 1.00 12.21 C ATOM 0 H ALA A 92 5.851 -4.286 -8.676 1.00 44.44 H new ATOM 0 HA ALA A 92 7.496 -6.508 -7.956 1.00 0.22 H new ATOM 0 HB1 ALA A 92 7.100 -7.157 -10.336 1.00 12.21 H new ATOM 0 HB2 ALA A 92 5.591 -6.670 -9.527 1.00 12.21 H new ATOM 0 HB3 ALA A 92 6.402 -5.549 -10.646 1.00 12.21 H new ATOM 1407 N THR A 93 9.106 -4.027 -9.232 1.00 0.21 N ATOM 1408 CA THR A 93 10.421 -3.512 -9.692 1.00 51.10 C ATOM 1409 C THR A 93 11.392 -3.269 -8.519 1.00 21.53 C ATOM 1410 O THR A 93 12.608 -3.447 -8.677 1.00 35.52 O ATOM 1411 CB THR A 93 10.243 -2.170 -10.487 1.00 63.43 C ATOM 1412 OG1 THR A 93 9.234 -2.344 -11.493 1.00 62.22 O ATOM 1413 CG2 THR A 93 11.553 -1.694 -11.165 1.00 1.34 C ATOM 0 H THR A 93 8.454 -3.294 -8.955 1.00 0.21 H new ATOM 0 HA THR A 93 10.846 -4.278 -10.341 1.00 51.10 H new ATOM 0 HB THR A 93 9.951 -1.407 -9.766 1.00 63.43 H new ATOM 0 HG1 THR A 93 8.384 -1.978 -11.171 1.00 62.22 H new ATOM 0 HG21 THR A 93 11.368 -0.762 -11.699 1.00 1.34 H new ATOM 0 HG22 THR A 93 12.318 -1.531 -10.405 1.00 1.34 H new ATOM 0 HG23 THR A 93 11.896 -2.453 -11.868 1.00 1.34 H new ATOM 1421 N LEU A 94 10.861 -2.883 -7.339 1.00 22.25 N ATOM 1422 CA LEU A 94 11.711 -2.476 -6.202 1.00 5.30 C ATOM 1423 C LEU A 94 12.374 -3.705 -5.539 1.00 63.41 C ATOM 1424 O LEU A 94 11.864 -4.832 -5.613 1.00 51.23 O ATOM 1425 CB LEU A 94 10.921 -1.581 -5.187 1.00 35.43 C ATOM 1426 CG LEU A 94 9.686 -2.205 -4.428 1.00 1.41 C ATOM 1427 CD1 LEU A 94 10.096 -3.085 -3.222 1.00 10.34 C ATOM 1428 CD2 LEU A 94 8.678 -1.111 -3.987 1.00 72.11 C ATOM 0 H LEU A 94 9.859 -2.845 -7.151 1.00 22.25 H new ATOM 0 HA LEU A 94 12.521 -1.854 -6.584 1.00 5.30 H new ATOM 0 HB2 LEU A 94 11.628 -1.231 -4.435 1.00 35.43 H new ATOM 0 HB3 LEU A 94 10.568 -0.702 -5.727 1.00 35.43 H new ATOM 0 HG LEU A 94 9.195 -2.862 -5.146 1.00 1.41 H new ATOM 0 HD11 LEU A 94 9.202 -3.484 -2.743 1.00 10.34 H new ATOM 0 HD12 LEU A 94 10.721 -3.908 -3.568 1.00 10.34 H new ATOM 0 HD13 LEU A 94 10.654 -2.483 -2.505 1.00 10.34 H new ATOM 0 HD21 LEU A 94 7.840 -1.576 -3.468 1.00 72.11 H new ATOM 0 HD22 LEU A 94 9.174 -0.407 -3.318 1.00 72.11 H new ATOM 0 HD23 LEU A 94 8.311 -0.580 -4.865 1.00 72.11 H new ATOM 1440 N ARG A 95 13.525 -3.460 -4.901 1.00 33.33 N ATOM 1441 CA ARG A 95 14.396 -4.494 -4.314 1.00 42.55 C ATOM 1442 C ARG A 95 14.643 -4.165 -2.840 1.00 0.13 C ATOM 1443 O ARG A 95 14.181 -3.133 -2.349 1.00 74.40 O ATOM 1444 CB ARG A 95 15.745 -4.548 -5.090 1.00 11.44 C ATOM 1445 CG ARG A 95 15.591 -4.812 -6.604 1.00 3.42 C ATOM 1446 CD ARG A 95 16.926 -4.808 -7.366 1.00 31.42 C ATOM 1447 NE ARG A 95 16.718 -5.035 -8.813 1.00 14.40 N ATOM 1448 CZ ARG A 95 17.422 -4.474 -9.808 1.00 34.01 C ATOM 1449 NH1 ARG A 95 18.418 -3.629 -9.540 1.00 45.31 N1+ ATOM 1450 NH2 ARG A 95 17.123 -4.766 -11.066 1.00 30.53 N ATOM 0 H ARG A 95 13.888 -2.515 -4.774 1.00 33.33 H new ATOM 0 HA ARG A 95 13.913 -5.469 -4.388 1.00 42.55 H new ATOM 0 HB2 ARG A 95 16.271 -3.604 -4.948 1.00 11.44 H new ATOM 0 HB3 ARG A 95 16.370 -5.329 -4.657 1.00 11.44 H new ATOM 0 HG2 ARG A 95 15.102 -5.775 -6.749 1.00 3.42 H new ATOM 0 HG3 ARG A 95 14.935 -4.054 -7.032 1.00 3.42 H new ATOM 0 HD2 ARG A 95 17.431 -3.854 -7.214 1.00 31.42 H new ATOM 0 HD3 ARG A 95 17.579 -5.583 -6.964 1.00 31.42 H new ATOM 0 HE ARG A 95 15.971 -5.677 -9.079 1.00 14.40 H new ATOM 0 HH11 ARG A 95 18.650 -3.405 -8.572 1.00 45.31 H new ATOM 0 HH12 ARG A 95 18.948 -3.207 -10.303 1.00 45.31 H new ATOM 0 HH21 ARG A 95 16.362 -5.413 -11.272 1.00 30.53 H new ATOM 0 HH22 ARG A 95 17.654 -4.343 -11.828 1.00 30.53 H new ATOM 1464 N LYS A 96 15.319 -5.079 -2.128 1.00 73.11 N ATOM 1465 CA LYS A 96 15.817 -4.821 -0.764 1.00 72.24 C ATOM 1466 C LYS A 96 16.935 -3.757 -0.761 1.00 33.53 C ATOM 1467 O LYS A 96 17.559 -3.463 -1.787 1.00 35.13 O ATOM 1468 CB LYS A 96 16.323 -6.144 -0.082 1.00 3.24 C ATOM 1469 CG LYS A 96 15.217 -7.011 0.568 1.00 43.30 C ATOM 1470 CD LYS A 96 14.473 -6.235 1.677 1.00 3.25 C ATOM 1471 CE LYS A 96 13.489 -7.089 2.471 1.00 62.43 C ATOM 1472 NZ LYS A 96 14.172 -8.152 3.236 1.00 22.24 N1+ ATOM 0 H LYS A 96 15.536 -6.013 -2.477 1.00 73.11 H new ATOM 0 HA LYS A 96 14.978 -4.434 -0.185 1.00 72.24 H new ATOM 0 HB2 LYS A 96 16.842 -6.744 -0.829 1.00 3.24 H new ATOM 0 HB3 LYS A 96 17.055 -5.884 0.682 1.00 3.24 H new ATOM 0 HG2 LYS A 96 14.507 -7.329 -0.195 1.00 43.30 H new ATOM 0 HG3 LYS A 96 15.660 -7.914 0.988 1.00 43.30 H new ATOM 0 HD2 LYS A 96 15.205 -5.808 2.363 1.00 3.25 H new ATOM 0 HD3 LYS A 96 13.935 -5.401 1.226 1.00 3.25 H new ATOM 0 HE2 LYS A 96 12.927 -6.453 3.156 1.00 62.43 H new ATOM 0 HE3 LYS A 96 12.767 -7.539 1.789 1.00 62.43 H new ATOM 0 HZ1 LYS A 96 13.497 -8.599 3.889 1.00 22.24 H new ATOM 0 HZ2 LYS A 96 14.544 -8.868 2.580 1.00 22.24 H new ATOM 0 HZ3 LYS A 96 14.957 -7.739 3.779 1.00 22.24 H new ATOM 1486 N THR A 97 17.137 -3.188 0.423 1.00 64.33 N ATOM 1487 CA THR A 97 18.228 -2.266 0.741 1.00 24.42 C ATOM 1488 C THR A 97 19.372 -3.090 1.361 1.00 43.32 C ATOM 1489 O THR A 97 19.135 -4.214 1.840 1.00 4.33 O ATOM 1490 CB THR A 97 17.716 -1.191 1.767 1.00 24.15 C ATOM 1491 OG1 THR A 97 16.510 -0.598 1.280 1.00 55.25 O ATOM 1492 CG2 THR A 97 18.732 -0.072 2.037 1.00 60.14 C ATOM 0 H THR A 97 16.523 -3.361 1.219 1.00 64.33 H new ATOM 0 HA THR A 97 18.579 -1.752 -0.154 1.00 24.42 H new ATOM 0 HB THR A 97 17.551 -1.719 2.706 1.00 24.15 H new ATOM 0 HG1 THR A 97 16.192 0.071 1.922 1.00 55.25 H new ATOM 0 HG21 THR A 97 18.313 0.635 2.754 1.00 60.14 H new ATOM 0 HG22 THR A 97 19.647 -0.502 2.444 1.00 60.14 H new ATOM 0 HG23 THR A 97 18.958 0.447 1.105 1.00 60.14 H new