USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 45 ASN : amide:sc= 1.05 K(o=2.1,f=-9.2!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -168:sc= 1.07 (180deg=-0.474) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00646 K(o=-0.0065,f=-1.7!) USER MOD Single : A 22 MET CE :methyl 152:sc= -0.298 (180deg=-2.16!) USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= -0.0481 (180deg=-0.399) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.806 K(o=0.81,f=-0.11) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -146:sc= -0.432 (180deg=-1.86!) USER MOD Single : A 38 TYR OH : rot 110:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -1.91 USER MOD Single : A 41 GLN : amide:sc= -10.8! C(o=-11!,f=-11!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -157:sc= -0.0507 (180deg=-0.806) USER MOD Single : A 70 SER OG : rot -173:sc= -0.736 USER MOD Single : A 71 SER OG : rot -160:sc= -0.2 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.421 4.296 -12.348 1.00 0.00 N ATOM 39 CA LEU A 16 1.863 4.447 -12.235 1.00 0.00 C ATOM 40 C LEU A 16 2.592 3.404 -13.071 1.00 0.00 C ATOM 41 O LEU A 16 1.974 2.517 -13.659 1.00 0.00 O ATOM 42 CB LEU A 16 2.298 4.312 -10.775 1.00 0.00 C ATOM 43 CG LEU A 16 2.044 5.615 -10.011 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.468 5.431 -8.560 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.863 6.757 -10.615 1.00 0.00 C ATOM 0 HA LEU A 16 2.121 5.439 -12.606 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.753 3.495 -10.302 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.357 4.058 -10.728 1.00 0.00 H new ATOM 0 HG LEU A 16 0.983 5.859 -10.075 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.290 6.355 -8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.889 4.624 -8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.529 5.183 -8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.671 7.675 -10.060 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.924 6.514 -10.558 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.579 6.897 -11.658 1.00 0.00 H new ATOM 57 N THR A 17 3.914 3.527 -13.117 1.00 0.00 N ATOM 58 CA THR A 17 4.736 2.599 -13.882 1.00 0.00 C ATOM 59 C THR A 17 4.769 1.233 -13.209 1.00 0.00 C ATOM 60 O THR A 17 3.854 0.872 -12.469 1.00 0.00 O ATOM 61 CB THR A 17 6.159 3.146 -14.015 1.00 0.00 C ATOM 62 OG1 THR A 17 6.748 3.260 -12.728 1.00 0.00 O ATOM 63 CG2 THR A 17 6.116 4.521 -14.680 1.00 0.00 C ATOM 0 H THR A 17 4.437 4.258 -12.635 1.00 0.00 H new ATOM 0 HA THR A 17 4.299 2.489 -14.875 1.00 0.00 H new ATOM 0 HB THR A 17 6.753 2.465 -14.625 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.660 3.609 -12.815 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.129 4.911 -14.775 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.667 4.433 -15.669 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.521 5.201 -14.071 1.00 0.00 H new ATOM 71 N GLN A 18 5.827 0.477 -13.474 1.00 0.00 N ATOM 72 CA GLN A 18 5.968 -0.848 -12.890 1.00 0.00 C ATOM 73 C GLN A 18 6.000 -0.758 -11.369 1.00 0.00 C ATOM 74 O GLN A 18 5.618 -1.701 -10.678 1.00 0.00 O ATOM 75 CB GLN A 18 7.251 -1.504 -13.397 1.00 0.00 C ATOM 76 CG GLN A 18 8.434 -0.565 -13.161 1.00 0.00 C ATOM 77 CD GLN A 18 9.697 -1.154 -13.777 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.621 -2.084 -14.580 1.00 0.00 O ATOM 79 NE2 GLN A 18 10.861 -0.659 -13.459 1.00 0.00 N ATOM 0 H GLN A 18 6.594 0.757 -14.085 1.00 0.00 H new ATOM 0 HA GLN A 18 5.112 -1.454 -13.187 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.416 -2.450 -12.882 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.160 -1.731 -14.459 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.227 0.411 -13.599 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.579 -0.411 -12.092 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.923 0.112 -12.794 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.709 -1.042 -13.876 1.00 0.00 H new ATOM 88 N GLY A 19 6.459 0.379 -10.851 1.00 0.00 N ATOM 89 CA GLY A 19 6.528 0.562 -9.413 1.00 0.00 C ATOM 90 C GLY A 19 7.022 1.958 -9.049 1.00 0.00 C ATOM 91 O GLY A 19 7.942 2.106 -8.250 1.00 0.00 O ATOM 0 H GLY A 19 6.783 1.174 -11.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.542 0.399 -8.977 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.195 -0.185 -8.982 1.00 0.00 H new ATOM 95 N GLU A 20 6.411 2.980 -9.641 1.00 0.00 N ATOM 96 CA GLU A 20 6.802 4.351 -9.371 1.00 0.00 C ATOM 97 C GLU A 20 6.633 4.683 -7.892 1.00 0.00 C ATOM 98 O GLU A 20 7.246 5.621 -7.384 1.00 0.00 O ATOM 99 CB GLU A 20 5.956 5.299 -10.218 1.00 0.00 C ATOM 100 CG GLU A 20 6.874 6.266 -10.947 1.00 0.00 C ATOM 101 CD GLU A 20 6.060 7.184 -11.854 1.00 0.00 C ATOM 102 OE1 GLU A 20 6.152 8.388 -11.680 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.360 6.671 -12.711 1.00 0.00 O ATOM 0 H GLU A 20 5.646 2.881 -10.308 1.00 0.00 H new ATOM 0 HA GLU A 20 7.854 4.471 -9.629 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.360 4.733 -10.934 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.258 5.847 -9.585 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.435 6.860 -10.226 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.602 5.711 -11.538 1.00 0.00 H new ATOM 110 N LEU A 21 5.800 3.911 -7.204 1.00 0.00 N ATOM 111 CA LEU A 21 5.569 4.140 -5.785 1.00 0.00 C ATOM 112 C LEU A 21 6.220 3.038 -4.937 1.00 0.00 C ATOM 113 O LEU A 21 6.490 3.233 -3.748 1.00 0.00 O ATOM 114 CB LEU A 21 4.063 4.218 -5.510 1.00 0.00 C ATOM 115 CG LEU A 21 3.431 2.824 -5.615 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.063 2.300 -4.224 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.161 2.903 -6.453 1.00 0.00 C ATOM 0 H LEU A 21 5.279 3.129 -7.601 1.00 0.00 H new ATOM 0 HA LEU A 21 6.029 5.088 -5.506 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.889 4.630 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.591 4.894 -6.223 1.00 0.00 H new ATOM 0 HG LEU A 21 4.152 2.151 -6.080 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.616 1.310 -4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.961 2.237 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.350 2.979 -3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.712 1.913 -6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.455 3.587 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.406 3.266 -7.451 1.00 0.00 H new ATOM 129 N MET A 22 6.475 1.884 -5.559 1.00 0.00 N ATOM 130 CA MET A 22 7.095 0.756 -4.864 1.00 0.00 C ATOM 131 C MET A 22 8.531 1.057 -4.474 1.00 0.00 C ATOM 132 O MET A 22 8.897 0.974 -3.307 1.00 0.00 O ATOM 133 CB MET A 22 7.056 -0.483 -5.773 1.00 0.00 C ATOM 134 CG MET A 22 8.315 -1.334 -5.580 1.00 0.00 C ATOM 135 SD MET A 22 8.028 -2.995 -6.241 1.00 0.00 S ATOM 136 CE MET A 22 8.026 -2.567 -7.998 1.00 0.00 C ATOM 0 H MET A 22 6.262 1.708 -6.541 1.00 0.00 H new ATOM 0 HA MET A 22 6.533 0.571 -3.948 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.171 -1.078 -5.548 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.976 -0.174 -6.815 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.161 -0.871 -6.087 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.570 -1.391 -4.522 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.357 -3.426 -8.582 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.018 -2.287 -8.303 1.00 0.00 H new ATOM 0 HE3 MET A 22 8.702 -1.730 -8.169 1.00 0.00 H new ATOM 146 N LYS A 23 9.343 1.388 -5.451 1.00 0.00 N ATOM 147 CA LYS A 23 10.745 1.673 -5.185 1.00 0.00 C ATOM 148 C LYS A 23 10.909 3.082 -4.629 1.00 0.00 C ATOM 149 O LYS A 23 12.003 3.641 -4.644 1.00 0.00 O ATOM 150 CB LYS A 23 11.561 1.496 -6.469 1.00 0.00 C ATOM 151 CG LYS A 23 10.926 2.303 -7.605 1.00 0.00 C ATOM 152 CD LYS A 23 10.844 1.452 -8.872 1.00 0.00 C ATOM 153 CE LYS A 23 10.702 2.368 -10.087 1.00 0.00 C ATOM 154 NZ LYS A 23 12.007 3.035 -10.358 1.00 0.00 N ATOM 0 H LYS A 23 9.067 1.468 -6.430 1.00 0.00 H new ATOM 0 HA LYS A 23 11.114 0.973 -4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.587 1.826 -6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.604 0.441 -6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.929 2.633 -7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.515 3.200 -7.798 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.738 0.836 -8.969 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.994 0.772 -8.813 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.388 1.791 -10.957 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.930 3.115 -9.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.052 3.317 -11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.098 3.878 -9.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.784 2.376 -10.149 1.00 0.00 H new ATOM 168 N LEU A 24 9.807 3.656 -4.145 1.00 0.00 N ATOM 169 CA LEU A 24 9.838 5.004 -3.592 1.00 0.00 C ATOM 170 C LEU A 24 9.462 5.007 -2.122 1.00 0.00 C ATOM 171 O LEU A 24 10.052 5.735 -1.330 1.00 0.00 O ATOM 172 CB LEU A 24 8.856 5.905 -4.330 1.00 0.00 C ATOM 173 CG LEU A 24 9.419 6.328 -5.693 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.733 7.085 -5.503 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.674 5.089 -6.542 1.00 0.00 C ATOM 0 H LEU A 24 8.890 3.210 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 24 10.857 5.374 -3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.910 5.382 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.645 6.789 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 24 8.698 6.976 -6.191 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.126 7.382 -6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.557 7.973 -4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.455 6.441 -5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.074 5.388 -7.511 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.392 4.443 -6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.739 4.548 -6.687 1.00 0.00 H new ATOM 187 N ILE A 25 8.459 4.211 -1.765 1.00 0.00 N ATOM 188 CA ILE A 25 8.000 4.170 -0.380 1.00 0.00 C ATOM 189 C ILE A 25 9.158 3.888 0.578 1.00 0.00 C ATOM 190 O ILE A 25 9.354 4.601 1.562 1.00 0.00 O ATOM 191 CB ILE A 25 6.919 3.087 -0.212 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.276 1.848 -1.041 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.573 3.623 -0.694 1.00 0.00 C ATOM 194 CD1 ILE A 25 7.096 0.585 -0.195 1.00 0.00 C ATOM 0 H ILE A 25 7.955 3.595 -2.403 1.00 0.00 H new ATOM 0 HA ILE A 25 7.580 5.146 -0.138 1.00 0.00 H new ATOM 0 HB ILE A 25 6.860 2.818 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.642 1.797 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.306 1.918 -1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.811 2.853 -0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.299 4.500 -0.107 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.647 3.899 -1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.351 -0.291 -0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.749 0.635 0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.059 0.511 0.133 1.00 0.00 H new ATOM 206 N LYS A 26 9.926 2.854 0.279 1.00 0.00 N ATOM 207 CA LYS A 26 11.058 2.480 1.130 1.00 0.00 C ATOM 208 C LYS A 26 12.302 3.299 0.813 1.00 0.00 C ATOM 209 O LYS A 26 13.158 3.498 1.670 1.00 0.00 O ATOM 210 CB LYS A 26 11.368 0.993 0.947 1.00 0.00 C ATOM 211 CG LYS A 26 11.226 0.617 -0.530 1.00 0.00 C ATOM 212 CD LYS A 26 12.410 -0.250 -0.966 1.00 0.00 C ATOM 213 CE LYS A 26 13.623 0.643 -1.248 1.00 0.00 C ATOM 214 NZ LYS A 26 14.766 -0.201 -1.699 1.00 0.00 N ATOM 0 H LYS A 26 9.793 2.259 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 26 10.777 2.683 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.379 0.777 1.292 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.689 0.392 1.552 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.292 0.078 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.181 1.519 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.651 -0.973 -0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.149 -0.819 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.376 1.379 -2.013 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.898 1.196 -0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.590 0.404 -1.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.006 -0.887 -0.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.501 -0.710 -2.566 1.00 0.00 H new ATOM 228 N GLU A 27 12.395 3.762 -0.418 1.00 0.00 N ATOM 229 CA GLU A 27 13.537 4.551 -0.848 1.00 0.00 C ATOM 230 C GLU A 27 13.503 5.920 -0.199 1.00 0.00 C ATOM 231 O GLU A 27 14.540 6.453 0.181 1.00 0.00 O ATOM 232 CB GLU A 27 13.521 4.712 -2.363 1.00 0.00 C ATOM 233 CG GLU A 27 14.846 5.303 -2.839 1.00 0.00 C ATOM 234 CD GLU A 27 15.974 4.309 -2.595 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.678 3.137 -2.436 1.00 0.00 O ATOM 236 OE2 GLU A 27 17.117 4.733 -2.577 1.00 0.00 O ATOM 0 H GLU A 27 11.693 3.606 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 27 14.448 4.033 -0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.353 3.745 -2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.697 5.361 -2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.786 5.545 -3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.050 6.234 -2.311 1.00 0.00 H new ATOM 243 N ILE A 28 12.303 6.488 -0.083 1.00 0.00 N ATOM 244 CA ILE A 28 12.149 7.803 0.518 1.00 0.00 C ATOM 245 C ILE A 28 12.022 7.677 2.028 1.00 0.00 C ATOM 246 O ILE A 28 12.567 8.489 2.774 1.00 0.00 O ATOM 247 CB ILE A 28 10.925 8.523 -0.063 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.637 7.780 0.312 1.00 0.00 C ATOM 249 CG2 ILE A 28 11.045 8.573 -1.587 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.909 8.541 1.423 1.00 0.00 C ATOM 0 H ILE A 28 11.432 6.058 -0.396 1.00 0.00 H new ATOM 0 HA ILE A 28 13.035 8.395 0.288 1.00 0.00 H new ATOM 0 HB ILE A 28 10.885 9.533 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.992 7.687 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.872 6.769 0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.177 9.084 -2.004 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.951 9.113 -1.863 1.00 0.00 H new ATOM 0 HG23 ILE A 28 11.093 7.558 -1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.994 8.011 1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.554 8.611 2.299 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.660 9.543 1.075 1.00 0.00 H new ATOM 262 N VAL A 29 11.312 6.646 2.479 1.00 0.00 N ATOM 263 CA VAL A 29 11.142 6.427 3.902 1.00 0.00 C ATOM 264 C VAL A 29 12.477 6.111 4.559 1.00 0.00 C ATOM 265 O VAL A 29 12.716 6.490 5.704 1.00 0.00 O ATOM 266 CB VAL A 29 10.168 5.276 4.143 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.200 4.895 5.619 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.754 5.719 3.757 1.00 0.00 C ATOM 0 H VAL A 29 10.852 5.959 1.882 1.00 0.00 H new ATOM 0 HA VAL A 29 10.740 7.339 4.343 1.00 0.00 H new ATOM 0 HB VAL A 29 10.455 4.416 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.506 4.073 5.798 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.208 4.585 5.893 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.908 5.754 6.223 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.056 4.899 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.463 6.576 4.364 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.735 5.998 2.703 1.00 0.00 H new ATOM 278 N GLU A 30 13.346 5.405 3.836 1.00 0.00 N ATOM 279 CA GLU A 30 14.647 5.042 4.391 1.00 0.00 C ATOM 280 C GLU A 30 15.639 6.181 4.221 1.00 0.00 C ATOM 281 O GLU A 30 16.759 6.126 4.728 1.00 0.00 O ATOM 282 CB GLU A 30 15.183 3.786 3.706 1.00 0.00 C ATOM 283 CG GLU A 30 14.307 2.593 4.090 1.00 0.00 C ATOM 284 CD GLU A 30 14.740 1.352 3.319 1.00 0.00 C ATOM 285 OE1 GLU A 30 15.655 1.464 2.519 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.150 0.307 3.538 1.00 0.00 O ATOM 0 H GLU A 30 13.177 5.079 2.884 1.00 0.00 H new ATOM 0 HA GLU A 30 14.520 4.843 5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.184 3.919 2.624 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.215 3.606 4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.381 2.408 5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.262 2.816 3.876 1.00 0.00 H new ATOM 293 N ASN A 31 15.219 7.207 3.499 1.00 0.00 N ATOM 294 CA ASN A 31 16.071 8.357 3.252 1.00 0.00 C ATOM 295 C ASN A 31 15.666 9.548 4.111 1.00 0.00 C ATOM 296 O ASN A 31 16.383 10.546 4.182 1.00 0.00 O ATOM 297 CB ASN A 31 15.981 8.729 1.780 1.00 0.00 C ATOM 298 CG ASN A 31 17.243 8.282 1.047 1.00 0.00 C ATOM 299 OD1 ASN A 31 18.351 8.655 1.434 1.00 0.00 O ATOM 300 ND2 ASN A 31 17.143 7.500 0.007 1.00 0.00 N ATOM 0 H ASN A 31 14.294 7.266 3.074 1.00 0.00 H new ATOM 0 HA ASN A 31 17.095 8.093 3.515 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.105 8.260 1.331 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.854 9.807 1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 31 17.983 7.197 -0.486 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.225 7.192 -0.313 1.00 0.00 H new ATOM 307 N GLU A 32 14.516 9.440 4.765 1.00 0.00 N ATOM 308 CA GLU A 32 14.030 10.515 5.618 1.00 0.00 C ATOM 309 C GLU A 32 14.472 10.311 7.051 1.00 0.00 C ATOM 310 O GLU A 32 15.647 10.482 7.378 1.00 0.00 O ATOM 311 CB GLU A 32 12.507 10.576 5.556 1.00 0.00 C ATOM 312 CG GLU A 32 12.065 11.205 4.237 1.00 0.00 C ATOM 313 CD GLU A 32 12.472 12.675 4.201 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.680 13.236 5.265 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.559 13.220 3.114 1.00 0.00 O ATOM 0 H GLU A 32 13.906 8.624 4.721 1.00 0.00 H new ATOM 0 HA GLU A 32 14.450 11.454 5.257 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.090 9.573 5.648 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.123 11.159 6.393 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.518 10.673 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.985 11.115 4.125 1.00 0.00 H new ATOM 322 N ASP A 33 13.525 9.946 7.904 1.00 0.00 N ATOM 323 CA ASP A 33 13.839 9.725 9.304 1.00 0.00 C ATOM 324 C ASP A 33 13.617 8.268 9.675 1.00 0.00 C ATOM 325 O ASP A 33 12.487 7.835 9.897 1.00 0.00 O ATOM 326 CB ASP A 33 12.971 10.618 10.192 1.00 0.00 C ATOM 327 CG ASP A 33 13.401 12.074 10.043 1.00 0.00 C ATOM 328 OD1 ASP A 33 14.413 12.309 9.404 1.00 0.00 O ATOM 329 OD2 ASP A 33 12.712 12.933 10.570 1.00 0.00 O ATOM 0 H ASP A 33 12.547 9.799 7.654 1.00 0.00 H new ATOM 0 HA ASP A 33 14.888 9.976 9.462 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.922 10.510 9.917 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.061 10.308 11.233 1.00 0.00 H new ATOM 334 N LYS A 34 14.706 7.522 9.742 1.00 0.00 N ATOM 335 CA LYS A 34 14.632 6.106 10.092 1.00 0.00 C ATOM 336 C LYS A 34 14.084 5.926 11.508 1.00 0.00 C ATOM 337 O LYS A 34 13.330 4.993 11.784 1.00 0.00 O ATOM 338 CB LYS A 34 16.021 5.465 9.999 1.00 0.00 C ATOM 339 CG LYS A 34 16.471 5.416 8.536 1.00 0.00 C ATOM 340 CD LYS A 34 17.837 4.732 8.444 1.00 0.00 C ATOM 341 CE LYS A 34 18.288 4.691 6.982 1.00 0.00 C ATOM 342 NZ LYS A 34 19.606 4.001 6.885 1.00 0.00 N ATOM 0 H LYS A 34 15.649 7.866 9.561 1.00 0.00 H new ATOM 0 HA LYS A 34 13.958 5.618 9.388 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.736 6.037 10.590 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.996 4.458 10.416 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.740 4.873 7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.530 6.425 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.568 5.272 9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.777 3.721 8.846 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.547 4.169 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.366 5.704 6.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 19.911 3.974 5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.310 4.517 7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.517 3.030 7.246 1.00 0.00 H new ATOM 356 N ARG A 35 14.484 6.824 12.400 1.00 0.00 N ATOM 357 CA ARG A 35 14.055 6.780 13.798 1.00 0.00 C ATOM 358 C ARG A 35 12.552 7.028 13.903 1.00 0.00 C ATOM 359 O ARG A 35 11.908 6.653 14.882 1.00 0.00 O ATOM 360 CB ARG A 35 14.788 7.876 14.554 1.00 0.00 C ATOM 361 CG ARG A 35 16.290 7.641 14.444 1.00 0.00 C ATOM 362 CD ARG A 35 17.004 8.946 14.754 1.00 0.00 C ATOM 363 NE ARG A 35 18.452 8.767 14.676 1.00 0.00 N ATOM 364 CZ ARG A 35 19.283 9.804 14.742 1.00 0.00 C ATOM 365 NH1 ARG A 35 18.816 11.014 14.887 1.00 0.00 N ATOM 366 NH2 ARG A 35 20.570 9.608 14.662 1.00 0.00 N ATOM 0 H ARG A 35 15.110 7.599 12.180 1.00 0.00 H new ATOM 0 HA ARG A 35 14.279 5.799 14.216 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.529 8.852 14.144 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.484 7.879 15.601 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.604 6.863 15.139 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.548 7.296 13.442 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.688 9.716 14.050 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.727 9.291 15.750 1.00 0.00 H new ATOM 0 HE ARG A 35 18.834 7.827 14.569 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.810 11.168 14.950 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.457 11.806 14.937 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.936 8.663 14.549 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.211 10.400 14.712 1.00 0.00 H new ATOM 380 N LYS A 36 12.018 7.677 12.883 1.00 0.00 N ATOM 381 CA LYS A 36 10.596 8.006 12.834 1.00 0.00 C ATOM 382 C LYS A 36 9.987 7.534 11.515 1.00 0.00 C ATOM 383 O LYS A 36 9.842 8.315 10.576 1.00 0.00 O ATOM 384 CB LYS A 36 10.401 9.515 12.969 1.00 0.00 C ATOM 385 CG LYS A 36 11.012 9.985 14.289 1.00 0.00 C ATOM 386 CD LYS A 36 10.850 11.499 14.424 1.00 0.00 C ATOM 387 CE LYS A 36 12.230 12.150 14.529 1.00 0.00 C ATOM 388 NZ LYS A 36 13.032 11.442 15.567 1.00 0.00 N ATOM 0 H LYS A 36 12.549 7.990 12.070 1.00 0.00 H new ATOM 0 HA LYS A 36 10.097 7.500 13.661 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.872 10.031 12.132 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.340 9.761 12.938 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.526 9.482 15.125 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.068 9.718 14.327 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.313 11.897 13.563 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.256 11.735 15.307 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.740 12.106 13.567 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.129 13.204 14.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.651 12.123 16.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.393 11.002 16.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.612 10.707 15.115 1.00 0.00 H new ATOM 402 N PRO A 37 9.651 6.276 11.422 1.00 0.00 N ATOM 403 CA PRO A 37 9.068 5.686 10.188 1.00 0.00 C ATOM 404 C PRO A 37 7.645 6.161 9.918 1.00 0.00 C ATOM 405 O PRO A 37 6.933 6.580 10.830 1.00 0.00 O ATOM 406 CB PRO A 37 9.127 4.183 10.447 1.00 0.00 C ATOM 407 CG PRO A 37 9.079 4.048 11.924 1.00 0.00 C ATOM 408 CD PRO A 37 9.779 5.273 12.488 1.00 0.00 C ATOM 0 HA PRO A 37 9.615 5.986 9.294 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.290 3.668 9.976 1.00 0.00 H new ATOM 0 HB3 PRO A 37 10.039 3.747 10.040 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.049 3.993 12.276 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.576 3.133 12.247 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.310 5.611 13.412 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.824 5.065 12.718 1.00 0.00 H new ATOM 416 N TYR A 38 7.247 6.104 8.652 1.00 0.00 N ATOM 417 CA TYR A 38 5.916 6.540 8.243 1.00 0.00 C ATOM 418 C TYR A 38 4.907 5.399 8.385 1.00 0.00 C ATOM 419 O TYR A 38 5.143 4.432 9.108 1.00 0.00 O ATOM 420 CB TYR A 38 5.968 6.998 6.784 1.00 0.00 C ATOM 421 CG TYR A 38 6.906 8.174 6.656 1.00 0.00 C ATOM 422 CD1 TYR A 38 6.404 9.480 6.573 1.00 0.00 C ATOM 423 CD2 TYR A 38 8.287 7.953 6.632 1.00 0.00 C ATOM 424 CE1 TYR A 38 7.288 10.563 6.468 1.00 0.00 C ATOM 425 CE2 TYR A 38 9.168 9.031 6.525 1.00 0.00 C ATOM 426 CZ TYR A 38 8.672 10.338 6.442 1.00 0.00 C ATOM 427 OH TYR A 38 9.545 11.403 6.339 1.00 0.00 O ATOM 0 H TYR A 38 7.829 5.759 7.889 1.00 0.00 H new ATOM 0 HA TYR A 38 5.600 7.363 8.884 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.305 6.180 6.147 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.971 7.277 6.444 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.338 9.652 6.590 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.673 6.946 6.696 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.903 11.570 6.407 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.234 8.857 6.506 1.00 0.00 H new ATOM 0 HH TYR A 38 10.022 11.518 7.187 1.00 0.00 H new ATOM 437 N SER A 39 3.783 5.524 7.684 1.00 0.00 N ATOM 438 CA SER A 39 2.738 4.507 7.726 1.00 0.00 C ATOM 439 C SER A 39 1.958 4.508 6.422 1.00 0.00 C ATOM 440 O SER A 39 1.664 5.572 5.887 1.00 0.00 O ATOM 441 CB SER A 39 1.797 4.774 8.896 1.00 0.00 C ATOM 442 OG SER A 39 1.446 6.148 8.907 1.00 0.00 O ATOM 0 H SER A 39 3.573 6.319 7.081 1.00 0.00 H new ATOM 0 HA SER A 39 3.202 3.530 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.902 4.158 8.806 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.279 4.502 9.835 1.00 0.00 H new ATOM 0 HG SER A 39 0.840 6.325 9.657 1.00 0.00 H new ATOM 448 N ASP A 40 1.634 3.307 5.926 1.00 0.00 N ATOM 449 CA ASP A 40 0.900 3.152 4.677 1.00 0.00 C ATOM 450 C ASP A 40 0.123 4.415 4.333 1.00 0.00 C ATOM 451 O ASP A 40 0.294 4.988 3.260 1.00 0.00 O ATOM 452 CB ASP A 40 -0.056 1.963 4.791 1.00 0.00 C ATOM 453 CG ASP A 40 -0.719 1.950 6.165 1.00 0.00 C ATOM 454 OD1 ASP A 40 -0.777 3.000 6.785 1.00 0.00 O ATOM 455 OD2 ASP A 40 -1.161 0.890 6.577 1.00 0.00 O ATOM 0 H ASP A 40 1.874 2.426 6.380 1.00 0.00 H new ATOM 0 HA ASP A 40 1.617 2.972 3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.817 2.023 4.013 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.489 1.032 4.633 1.00 0.00 H new ATOM 460 N GLN A 41 -0.705 4.869 5.261 1.00 0.00 N ATOM 461 CA GLN A 41 -1.472 6.068 5.055 1.00 0.00 C ATOM 462 C GLN A 41 -0.546 7.239 4.838 1.00 0.00 C ATOM 463 O GLN A 41 -0.494 7.812 3.759 1.00 0.00 O ATOM 464 CB GLN A 41 -2.306 6.300 6.299 1.00 0.00 C ATOM 465 CG GLN A 41 -2.971 7.660 6.253 1.00 0.00 C ATOM 466 CD GLN A 41 -1.997 8.780 6.593 1.00 0.00 C ATOM 467 OE1 GLN A 41 -1.458 8.818 7.698 1.00 0.00 O ATOM 468 NE2 GLN A 41 -1.744 9.704 5.707 1.00 0.00 N ATOM 0 H GLN A 41 -0.857 4.418 6.163 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.111 5.966 4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.064 5.522 6.385 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.675 6.228 7.185 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.385 7.828 5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.806 7.680 6.953 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.193 9.669 4.792 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.097 10.461 5.930 1.00 0.00 H new ATOM 477 N GLU A 42 0.177 7.595 5.885 1.00 0.00 N ATOM 478 CA GLU A 42 1.096 8.718 5.814 1.00 0.00 C ATOM 479 C GLU A 42 1.832 8.750 4.480 1.00 0.00 C ATOM 480 O GLU A 42 1.710 9.711 3.713 1.00 0.00 O ATOM 481 CB GLU A 42 2.106 8.630 6.952 1.00 0.00 C ATOM 482 CG GLU A 42 1.423 8.908 8.290 1.00 0.00 C ATOM 483 CD GLU A 42 2.432 8.757 9.425 1.00 0.00 C ATOM 484 OE1 GLU A 42 2.028 8.871 10.570 1.00 0.00 O ATOM 485 OE2 GLU A 42 3.595 8.535 9.130 1.00 0.00 O ATOM 0 H GLU A 42 0.146 7.126 6.790 1.00 0.00 H new ATOM 0 HA GLU A 42 0.515 9.636 5.904 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.561 7.640 6.967 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.910 9.348 6.790 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.005 9.915 8.294 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.592 8.218 8.435 1.00 0.00 H new ATOM 492 N ILE A 43 2.585 7.698 4.201 1.00 0.00 N ATOM 493 CA ILE A 43 3.336 7.623 2.960 1.00 0.00 C ATOM 494 C ILE A 43 2.419 7.841 1.772 1.00 0.00 C ATOM 495 O ILE A 43 2.813 8.460 0.797 1.00 0.00 O ATOM 496 CB ILE A 43 4.038 6.268 2.848 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.008 5.145 2.919 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.034 6.114 3.995 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.710 3.799 2.736 1.00 0.00 C ATOM 0 H ILE A 43 2.692 6.889 4.813 1.00 0.00 H new ATOM 0 HA ILE A 43 4.091 8.409 2.962 1.00 0.00 H new ATOM 0 HB ILE A 43 4.565 6.215 1.895 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.491 5.171 3.879 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.252 5.281 2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.534 5.149 3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.775 6.912 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.505 6.171 4.946 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.975 2.996 2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.206 3.776 1.766 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.450 3.664 3.525 1.00 0.00 H new ATOM 511 N ALA A 44 1.190 7.353 1.861 1.00 0.00 N ATOM 512 CA ALA A 44 0.241 7.540 0.770 1.00 0.00 C ATOM 513 C ALA A 44 -0.085 9.022 0.596 1.00 0.00 C ATOM 514 O ALA A 44 -0.306 9.493 -0.520 1.00 0.00 O ATOM 515 CB ALA A 44 -1.048 6.754 1.042 1.00 0.00 C ATOM 0 H ALA A 44 0.830 6.833 2.661 1.00 0.00 H new ATOM 0 HA ALA A 44 0.696 7.167 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.746 6.904 0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.815 5.693 1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.500 7.106 1.969 1.00 0.00 H new ATOM 521 N ASN A 45 -0.131 9.747 1.711 1.00 0.00 N ATOM 522 CA ASN A 45 -0.449 11.176 1.679 1.00 0.00 C ATOM 523 C ASN A 45 0.681 11.998 1.076 1.00 0.00 C ATOM 524 O ASN A 45 0.460 12.820 0.192 1.00 0.00 O ATOM 525 CB ASN A 45 -0.730 11.675 3.096 1.00 0.00 C ATOM 526 CG ASN A 45 -1.055 13.166 3.065 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.743 13.633 2.157 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.597 13.947 4.005 1.00 0.00 N ATOM 0 H ASN A 45 0.046 9.373 2.643 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.331 11.300 1.051 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.563 11.121 3.528 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.136 11.496 3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.809 14.945 3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.027 13.560 4.757 1.00 0.00 H new ATOM 535 N ILE A 46 1.889 11.776 1.561 1.00 0.00 N ATOM 536 CA ILE A 46 3.050 12.510 1.063 1.00 0.00 C ATOM 537 C ILE A 46 3.294 12.179 -0.404 1.00 0.00 C ATOM 538 O ILE A 46 3.644 13.045 -1.203 1.00 0.00 O ATOM 539 CB ILE A 46 4.282 12.155 1.885 1.00 0.00 C ATOM 540 CG1 ILE A 46 3.985 12.374 3.367 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.443 13.054 1.468 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.502 11.178 4.150 1.00 0.00 C ATOM 0 H ILE A 46 2.097 11.099 2.295 1.00 0.00 H new ATOM 0 HA ILE A 46 2.854 13.578 1.155 1.00 0.00 H new ATOM 0 HB ILE A 46 4.545 11.111 1.715 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.462 13.289 3.717 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.913 12.493 3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.327 12.803 2.055 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.656 12.906 0.409 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.177 14.097 1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.296 11.321 5.211 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.004 10.273 3.803 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.577 11.081 3.999 1.00 0.00 H new ATOM 554 N LEU A 47 3.111 10.913 -0.742 1.00 0.00 N ATOM 555 CA LEU A 47 3.310 10.440 -2.104 1.00 0.00 C ATOM 556 C LEU A 47 2.375 11.148 -3.063 1.00 0.00 C ATOM 557 O LEU A 47 2.678 11.297 -4.245 1.00 0.00 O ATOM 558 CB LEU A 47 3.076 8.931 -2.165 1.00 0.00 C ATOM 559 CG LEU A 47 4.404 8.174 -2.003 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.262 8.801 -0.900 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.112 6.715 -1.648 1.00 0.00 C ATOM 0 H LEU A 47 2.822 10.188 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 47 4.335 10.661 -2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.382 8.632 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.613 8.667 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 47 4.953 8.232 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.196 8.247 -0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.480 9.838 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.722 8.765 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.051 6.174 -1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.551 6.673 -0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.525 6.257 -2.444 1.00 0.00 H new ATOM 573 N LYS A 48 1.238 11.582 -2.552 1.00 0.00 N ATOM 574 CA LYS A 48 0.270 12.275 -3.389 1.00 0.00 C ATOM 575 C LYS A 48 0.706 13.717 -3.622 1.00 0.00 C ATOM 576 O LYS A 48 0.162 14.410 -4.481 1.00 0.00 O ATOM 577 CB LYS A 48 -1.109 12.244 -2.717 1.00 0.00 C ATOM 578 CG LYS A 48 -1.416 13.608 -2.084 1.00 0.00 C ATOM 579 CD LYS A 48 -2.663 13.493 -1.215 1.00 0.00 C ATOM 580 CE LYS A 48 -3.036 14.876 -0.674 1.00 0.00 C ATOM 581 NZ LYS A 48 -1.914 15.408 0.150 1.00 0.00 N ATOM 0 H LYS A 48 0.962 11.471 -1.576 1.00 0.00 H new ATOM 0 HA LYS A 48 0.211 11.771 -4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.875 11.994 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.133 11.466 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.570 13.941 -1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.569 14.356 -2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.489 13.083 -1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.482 12.804 -0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.249 15.555 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.943 14.810 -0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.237 16.243 0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.596 14.677 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.124 15.677 -0.471 1.00 0.00 H new ATOM 595 N GLU A 49 1.679 14.167 -2.839 1.00 0.00 N ATOM 596 CA GLU A 49 2.165 15.534 -2.956 1.00 0.00 C ATOM 597 C GLU A 49 3.263 15.630 -4.009 1.00 0.00 C ATOM 598 O GLU A 49 3.582 16.718 -4.485 1.00 0.00 O ATOM 599 CB GLU A 49 2.714 16.006 -1.607 1.00 0.00 C ATOM 600 CG GLU A 49 1.575 16.066 -0.587 1.00 0.00 C ATOM 601 CD GLU A 49 2.118 16.500 0.769 1.00 0.00 C ATOM 602 OE1 GLU A 49 3.315 16.714 0.865 1.00 0.00 O ATOM 603 OE2 GLU A 49 1.328 16.616 1.692 1.00 0.00 O ATOM 0 H GLU A 49 2.143 13.610 -2.122 1.00 0.00 H new ATOM 0 HA GLU A 49 1.332 16.169 -3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.492 15.325 -1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.174 16.988 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.810 16.766 -0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.099 15.089 -0.502 1.00 0.00 H new ATOM 610 N LYS A 50 3.856 14.489 -4.346 1.00 0.00 N ATOM 611 CA LYS A 50 4.939 14.458 -5.315 1.00 0.00 C ATOM 612 C LYS A 50 4.380 14.295 -6.716 1.00 0.00 C ATOM 613 O LYS A 50 4.432 15.210 -7.536 1.00 0.00 O ATOM 614 CB LYS A 50 5.841 13.266 -5.010 1.00 0.00 C ATOM 615 CG LYS A 50 5.991 13.104 -3.496 1.00 0.00 C ATOM 616 CD LYS A 50 6.900 14.191 -2.917 1.00 0.00 C ATOM 617 CE LYS A 50 6.690 14.256 -1.405 1.00 0.00 C ATOM 618 NZ LYS A 50 7.844 14.955 -0.769 1.00 0.00 N ATOM 0 H LYS A 50 3.604 13.578 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 50 5.500 15.390 -5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.419 12.359 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.819 13.412 -5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.011 13.154 -3.022 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.404 12.121 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.943 13.971 -3.144 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.672 15.155 -3.371 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.763 14.783 -1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.592 13.250 -0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.699 14.998 0.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.721 14.435 -0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.918 15.920 -1.149 1.00 0.00 H new ATOM 632 N GLY A 51 3.849 13.111 -6.973 1.00 0.00 N ATOM 633 CA GLY A 51 3.276 12.812 -8.282 1.00 0.00 C ATOM 634 C GLY A 51 2.893 11.342 -8.406 1.00 0.00 C ATOM 635 O GLY A 51 2.850 10.798 -9.510 1.00 0.00 O ATOM 0 H GLY A 51 3.801 12.345 -6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.395 13.433 -8.444 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.994 13.068 -9.061 1.00 0.00 H new ATOM 639 N PHE A 52 2.614 10.701 -7.278 1.00 0.00 N ATOM 640 CA PHE A 52 2.235 9.297 -7.294 1.00 0.00 C ATOM 641 C PHE A 52 0.731 9.161 -7.100 1.00 0.00 C ATOM 642 O PHE A 52 0.133 8.161 -7.500 1.00 0.00 O ATOM 643 CB PHE A 52 2.962 8.551 -6.180 1.00 0.00 C ATOM 644 CG PHE A 52 4.452 8.764 -6.306 1.00 0.00 C ATOM 645 CD1 PHE A 52 5.121 9.583 -5.387 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.166 8.147 -7.342 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.501 9.784 -5.506 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.543 8.347 -7.457 1.00 0.00 C ATOM 649 CZ PHE A 52 7.212 9.164 -6.540 1.00 0.00 C ATOM 0 H PHE A 52 2.643 11.126 -6.351 1.00 0.00 H new ATOM 0 HA PHE A 52 2.513 8.868 -8.257 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.616 8.904 -5.208 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.732 7.487 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.572 10.059 -4.588 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.651 7.517 -8.052 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.017 10.418 -4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.092 7.870 -8.255 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.277 9.317 -6.630 1.00 0.00 H new ATOM 659 N LYS A 53 0.131 10.182 -6.483 1.00 0.00 N ATOM 660 CA LYS A 53 -1.309 10.193 -6.233 1.00 0.00 C ATOM 661 C LYS A 53 -1.831 8.776 -6.028 1.00 0.00 C ATOM 662 O LYS A 53 -2.873 8.398 -6.562 1.00 0.00 O ATOM 663 CB LYS A 53 -2.038 10.861 -7.398 1.00 0.00 C ATOM 664 CG LYS A 53 -1.276 10.599 -8.700 1.00 0.00 C ATOM 665 CD LYS A 53 -2.098 11.118 -9.875 1.00 0.00 C ATOM 666 CE LYS A 53 -3.098 10.043 -10.291 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.327 10.686 -10.837 1.00 0.00 N ATOM 0 H LYS A 53 0.622 11.011 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.498 10.763 -5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.054 10.473 -7.475 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.119 11.934 -7.222 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.305 11.094 -8.673 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.087 9.532 -8.816 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.622 12.032 -9.594 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.445 11.369 -10.711 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.653 9.390 -11.042 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.352 9.418 -9.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.007 9.951 -11.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.755 11.292 -10.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.078 11.264 -11.665 1.00 0.00 H new ATOM 681 N VAL A 54 -1.092 7.992 -5.254 1.00 0.00 N ATOM 682 CA VAL A 54 -1.490 6.614 -4.991 1.00 0.00 C ATOM 683 C VAL A 54 -2.300 6.515 -3.700 1.00 0.00 C ATOM 684 O VAL A 54 -2.044 7.233 -2.732 1.00 0.00 O ATOM 685 CB VAL A 54 -0.254 5.715 -4.900 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.702 6.259 -3.840 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.686 4.291 -4.533 1.00 0.00 C ATOM 0 H VAL A 54 -0.224 8.281 -4.802 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.117 6.280 -5.817 1.00 0.00 H new ATOM 0 HB VAL A 54 0.256 5.699 -5.863 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.580 5.617 -3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.009 7.269 -4.111 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.199 6.280 -2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.193 3.650 -4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.199 4.303 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.360 3.906 -5.299 1.00 0.00 H new ATOM 697 N ALA A 55 -3.280 5.615 -3.703 1.00 0.00 N ATOM 698 CA ALA A 55 -4.137 5.408 -2.540 1.00 0.00 C ATOM 699 C ALA A 55 -3.445 4.530 -1.497 1.00 0.00 C ATOM 700 O ALA A 55 -2.519 3.769 -1.806 1.00 0.00 O ATOM 701 CB ALA A 55 -5.449 4.751 -2.968 1.00 0.00 C ATOM 0 H ALA A 55 -3.500 5.017 -4.499 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.342 6.381 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.082 4.600 -2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.963 5.395 -3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.239 3.788 -3.434 1.00 0.00 H new ATOM 707 N ARG A 56 -3.907 4.634 -0.258 1.00 0.00 N ATOM 708 CA ARG A 56 -3.335 3.849 0.824 1.00 0.00 C ATOM 709 C ARG A 56 -3.573 2.361 0.590 1.00 0.00 C ATOM 710 O ARG A 56 -2.871 1.514 1.138 1.00 0.00 O ATOM 711 CB ARG A 56 -3.962 4.261 2.157 1.00 0.00 C ATOM 712 CG ARG A 56 -3.421 3.365 3.273 1.00 0.00 C ATOM 713 CD ARG A 56 -4.472 2.316 3.638 1.00 0.00 C ATOM 714 NE ARG A 56 -5.689 2.969 4.106 1.00 0.00 N ATOM 715 CZ ARG A 56 -5.790 3.416 5.352 1.00 0.00 C ATOM 716 NH1 ARG A 56 -4.786 3.284 6.174 1.00 0.00 N ATOM 717 NH2 ARG A 56 -6.890 3.991 5.752 1.00 0.00 N ATOM 0 H ARG A 56 -4.671 5.250 0.020 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.261 4.035 0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.734 5.305 2.371 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.047 4.177 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.502 2.877 2.949 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.172 3.966 4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.694 1.695 2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.084 1.655 4.413 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.475 3.084 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -3.924 2.838 5.859 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.862 3.627 7.132 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.673 4.097 5.107 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.967 4.334 6.709 1.00 0.00 H new ATOM 731 N ARG A 57 -4.568 2.053 -0.226 1.00 0.00 N ATOM 732 CA ARG A 57 -4.903 0.673 -0.538 1.00 0.00 C ATOM 733 C ARG A 57 -3.799 0.006 -1.340 1.00 0.00 C ATOM 734 O ARG A 57 -3.480 -1.159 -1.118 1.00 0.00 O ATOM 735 CB ARG A 57 -6.207 0.648 -1.330 1.00 0.00 C ATOM 736 CG ARG A 57 -7.378 0.900 -0.376 1.00 0.00 C ATOM 737 CD ARG A 57 -8.294 1.973 -0.962 1.00 0.00 C ATOM 738 NE ARG A 57 -9.370 2.283 -0.024 1.00 0.00 N ATOM 739 CZ ARG A 57 -9.866 3.515 0.078 1.00 0.00 C ATOM 740 NH1 ARG A 57 -9.389 4.479 -0.662 1.00 0.00 N ATOM 741 NH2 ARG A 57 -10.830 3.762 0.923 1.00 0.00 N ATOM 0 H ARG A 57 -5.160 2.744 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 57 -5.018 0.120 0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.187 1.409 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.327 -0.315 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.936 -0.023 -0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.005 1.218 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.719 2.874 -1.179 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.713 1.627 -1.907 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.749 1.541 0.565 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.634 4.290 -1.321 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.771 5.421 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.203 3.012 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.210 4.705 1.002 1.00 0.00 H new ATOM 755 N THR A 58 -3.222 0.744 -2.279 1.00 0.00 N ATOM 756 CA THR A 58 -2.172 0.212 -3.103 1.00 0.00 C ATOM 757 C THR A 58 -0.850 0.280 -2.378 1.00 0.00 C ATOM 758 O THR A 58 -0.040 -0.645 -2.438 1.00 0.00 O ATOM 759 CB THR A 58 -2.079 1.024 -4.385 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.385 1.340 -4.832 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.352 0.210 -5.447 1.00 0.00 C ATOM 0 H THR A 58 -3.471 1.712 -2.481 1.00 0.00 H new ATOM 0 HA THR A 58 -2.398 -0.829 -3.334 1.00 0.00 H new ATOM 0 HB THR A 58 -1.527 1.946 -4.200 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.330 1.865 -5.658 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.284 0.790 -6.367 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.349 -0.032 -5.096 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.902 -0.711 -5.639 1.00 0.00 H new ATOM 769 N VAL A 59 -0.624 1.407 -1.721 1.00 0.00 N ATOM 770 CA VAL A 59 0.621 1.612 -1.021 1.00 0.00 C ATOM 771 C VAL A 59 0.776 0.600 0.111 1.00 0.00 C ATOM 772 O VAL A 59 1.883 0.159 0.418 1.00 0.00 O ATOM 773 CB VAL A 59 0.676 3.038 -0.475 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.172 3.072 0.967 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.119 3.542 -0.522 1.00 0.00 C ATOM 0 H VAL A 59 -1.283 2.183 -1.661 1.00 0.00 H new ATOM 0 HA VAL A 59 1.446 1.466 -1.719 1.00 0.00 H new ATOM 0 HB VAL A 59 0.040 3.678 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.216 4.094 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.858 2.717 1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.798 2.429 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.162 4.559 -0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.751 2.894 0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.474 3.532 -1.552 1.00 0.00 H new ATOM 785 N ALA A 60 -0.345 0.239 0.722 1.00 0.00 N ATOM 786 CA ALA A 60 -0.349 -0.717 1.817 1.00 0.00 C ATOM 787 C ALA A 60 0.001 -2.110 1.311 1.00 0.00 C ATOM 788 O ALA A 60 0.714 -2.865 1.969 1.00 0.00 O ATOM 789 CB ALA A 60 -1.731 -0.738 2.470 1.00 0.00 C ATOM 0 H ALA A 60 -1.267 0.597 0.474 1.00 0.00 H new ATOM 0 HA ALA A 60 0.399 -0.415 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.735 -1.455 3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.967 0.255 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.478 -1.029 1.731 1.00 0.00 H new ATOM 795 N LYS A 61 -0.509 -2.438 0.133 1.00 0.00 N ATOM 796 CA LYS A 61 -0.244 -3.727 -0.477 1.00 0.00 C ATOM 797 C LYS A 61 1.213 -3.819 -0.914 1.00 0.00 C ATOM 798 O LYS A 61 1.841 -4.874 -0.823 1.00 0.00 O ATOM 799 CB LYS A 61 -1.178 -3.930 -1.668 1.00 0.00 C ATOM 800 CG LYS A 61 -2.604 -4.157 -1.155 1.00 0.00 C ATOM 801 CD LYS A 61 -3.549 -4.387 -2.338 1.00 0.00 C ATOM 802 CE LYS A 61 -4.973 -4.599 -1.820 1.00 0.00 C ATOM 803 NZ LYS A 61 -5.891 -4.834 -2.971 1.00 0.00 N ATOM 0 H LYS A 61 -1.110 -1.826 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.427 -4.514 0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.148 -3.058 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.851 -4.785 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.627 -5.017 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.934 -3.294 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.520 -3.531 -3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.226 -5.256 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.001 -5.450 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.299 -3.727 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.859 -4.978 -2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.872 -4.009 -3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.583 -5.679 -3.494 1.00 0.00 H new ATOM 817 N TYR A 62 1.728 -2.701 -1.410 1.00 0.00 N ATOM 818 CA TYR A 62 3.108 -2.638 -1.892 1.00 0.00 C ATOM 819 C TYR A 62 4.106 -2.818 -0.754 1.00 0.00 C ATOM 820 O TYR A 62 4.866 -3.784 -0.730 1.00 0.00 O ATOM 821 CB TYR A 62 3.345 -1.289 -2.574 1.00 0.00 C ATOM 822 CG TYR A 62 2.929 -1.372 -4.024 1.00 0.00 C ATOM 823 CD1 TYR A 62 1.852 -2.185 -4.410 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.627 -0.637 -4.986 1.00 0.00 C ATOM 825 CE1 TYR A 62 1.483 -2.261 -5.756 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.255 -0.710 -6.334 1.00 0.00 C ATOM 827 CZ TYR A 62 2.183 -1.523 -6.719 1.00 0.00 C ATOM 828 OH TYR A 62 1.819 -1.598 -8.049 1.00 0.00 O ATOM 0 H TYR A 62 1.213 -1.824 -1.490 1.00 0.00 H new ATOM 0 HA TYR A 62 3.259 -3.451 -2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.777 -0.509 -2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.397 -1.014 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.309 -2.751 -3.668 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.455 -0.011 -4.689 1.00 0.00 H new ATOM 0 HE1 TYR A 62 0.657 -2.890 -6.054 1.00 0.00 H new ATOM 0 HE2 TYR A 62 3.795 -0.140 -7.076 1.00 0.00 H new ATOM 0 HH TYR A 62 2.407 -1.023 -8.582 1.00 0.00 H new ATOM 838 N ARG A 63 4.101 -1.892 0.191 1.00 0.00 N ATOM 839 CA ARG A 63 5.023 -1.979 1.318 1.00 0.00 C ATOM 840 C ARG A 63 5.027 -3.396 1.883 1.00 0.00 C ATOM 841 O ARG A 63 6.017 -3.840 2.466 1.00 0.00 O ATOM 842 CB ARG A 63 4.621 -0.988 2.414 1.00 0.00 C ATOM 843 CG ARG A 63 3.125 -1.122 2.699 1.00 0.00 C ATOM 844 CD ARG A 63 2.911 -1.594 4.138 1.00 0.00 C ATOM 845 NE ARG A 63 3.441 -2.943 4.308 1.00 0.00 N ATOM 846 CZ ARG A 63 3.114 -3.681 5.363 1.00 0.00 C ATOM 847 NH1 ARG A 63 2.287 -3.212 6.256 1.00 0.00 N ATOM 848 NH2 ARG A 63 3.615 -4.878 5.503 1.00 0.00 N ATOM 0 H ARG A 63 3.480 -1.083 0.204 1.00 0.00 H new ATOM 0 HA ARG A 63 6.024 -1.730 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.194 -1.181 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.853 0.030 2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.629 -0.164 2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 63 2.675 -1.831 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.404 -0.911 4.830 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.848 -1.579 4.379 1.00 0.00 H new ATOM 0 HE ARG A 63 4.073 -3.326 3.605 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.891 -2.279 6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.036 -3.779 7.066 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.258 -5.247 4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.364 -5.444 6.313 1.00 0.00 H new ATOM 862 N GLU A 64 3.916 -4.102 1.702 1.00 0.00 N ATOM 863 CA GLU A 64 3.799 -5.472 2.190 1.00 0.00 C ATOM 864 C GLU A 64 4.332 -6.462 1.157 1.00 0.00 C ATOM 865 O GLU A 64 4.682 -7.594 1.490 1.00 0.00 O ATOM 866 CB GLU A 64 2.332 -5.799 2.493 1.00 0.00 C ATOM 867 CG GLU A 64 2.226 -7.220 3.056 1.00 0.00 C ATOM 868 CD GLU A 64 0.775 -7.541 3.399 1.00 0.00 C ATOM 869 OE1 GLU A 64 0.552 -8.540 4.064 1.00 0.00 O ATOM 870 OE2 GLU A 64 -0.091 -6.785 2.993 1.00 0.00 O ATOM 0 H GLU A 64 3.087 -3.751 1.223 1.00 0.00 H new ATOM 0 HA GLU A 64 4.390 -5.559 3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.930 -5.083 3.209 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.735 -5.711 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.603 -7.937 2.327 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.848 -7.314 3.946 1.00 0.00 H new ATOM 877 N MET A 65 4.390 -6.028 -0.099 1.00 0.00 N ATOM 878 CA MET A 65 4.876 -6.886 -1.168 1.00 0.00 C ATOM 879 C MET A 65 6.384 -6.768 -1.304 1.00 0.00 C ATOM 880 O MET A 65 7.070 -7.749 -1.592 1.00 0.00 O ATOM 881 CB MET A 65 4.184 -6.515 -2.487 1.00 0.00 C ATOM 882 CG MET A 65 5.073 -5.580 -3.314 1.00 0.00 C ATOM 883 SD MET A 65 4.153 -5.004 -4.761 1.00 0.00 S ATOM 884 CE MET A 65 4.097 -6.581 -5.651 1.00 0.00 C ATOM 0 H MET A 65 4.108 -5.094 -0.397 1.00 0.00 H new ATOM 0 HA MET A 65 4.639 -7.922 -0.925 1.00 0.00 H new ATOM 0 HB2 MET A 65 3.966 -7.418 -3.057 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.230 -6.031 -2.280 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.390 -4.731 -2.708 1.00 0.00 H new ATOM 0 HG3 MET A 65 5.977 -6.102 -3.628 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.950 -6.393 -6.715 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.035 -7.116 -5.503 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.272 -7.184 -5.271 1.00 0.00 H new ATOM 894 N LEU A 66 6.895 -5.561 -1.104 1.00 0.00 N ATOM 895 CA LEU A 66 8.324 -5.332 -1.217 1.00 0.00 C ATOM 896 C LEU A 66 9.081 -6.128 -0.166 1.00 0.00 C ATOM 897 O LEU A 66 9.714 -7.135 -0.478 1.00 0.00 O ATOM 898 CB LEU A 66 8.650 -3.847 -1.032 1.00 0.00 C ATOM 899 CG LEU A 66 8.661 -3.103 -2.390 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.264 -2.536 -2.712 1.00 0.00 C ATOM 901 CD2 LEU A 66 9.662 -1.942 -2.338 1.00 0.00 C ATOM 0 H LEU A 66 6.346 -4.735 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 66 8.630 -5.654 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.914 -3.390 -0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.622 -3.743 -0.549 1.00 0.00 H new ATOM 0 HG LEU A 66 8.949 -3.814 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.294 -2.017 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.543 -3.352 -2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.966 -1.837 -1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.666 -1.422 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.373 -1.248 -1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.659 -2.330 -2.132 1.00 0.00 H new ATOM 913 N GLY A 67 9.017 -5.671 1.078 1.00 0.00 N ATOM 914 CA GLY A 67 9.713 -6.358 2.160 1.00 0.00 C ATOM 915 C GLY A 67 9.758 -5.504 3.419 1.00 0.00 C ATOM 916 O GLY A 67 10.780 -5.440 4.102 1.00 0.00 O ATOM 0 H GLY A 67 8.498 -4.840 1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 67 9.212 -7.302 2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 67 10.728 -6.600 1.846 1.00 0.00 H new ATOM 920 N ILE A 68 8.646 -4.849 3.725 1.00 0.00 N ATOM 921 CA ILE A 68 8.582 -4.008 4.908 1.00 0.00 C ATOM 922 C ILE A 68 7.286 -4.273 5.685 1.00 0.00 C ATOM 923 O ILE A 68 6.206 -3.885 5.241 1.00 0.00 O ATOM 924 CB ILE A 68 8.648 -2.534 4.509 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.040 -2.207 3.966 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.382 -1.670 5.731 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.001 -2.302 2.457 1.00 0.00 C ATOM 0 H ILE A 68 7.787 -4.884 3.177 1.00 0.00 H new ATOM 0 HA ILE A 68 9.432 -4.247 5.547 1.00 0.00 H new ATOM 0 HB ILE A 68 7.900 -2.337 3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.342 -1.206 4.275 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.777 -2.901 4.370 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.428 -0.618 5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.392 -1.896 6.128 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.134 -1.875 6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 68 10.987 -2.072 2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 68 9.715 -3.312 2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.273 -1.591 2.066 1.00 0.00 H new ATOM 939 N PRO A 69 7.367 -4.917 6.826 1.00 0.00 N ATOM 940 CA PRO A 69 6.165 -5.225 7.665 1.00 0.00 C ATOM 941 C PRO A 69 5.325 -3.982 7.932 1.00 0.00 C ATOM 942 O PRO A 69 4.111 -3.980 7.733 1.00 0.00 O ATOM 943 CB PRO A 69 6.768 -5.737 8.976 1.00 0.00 C ATOM 944 CG PRO A 69 8.113 -6.261 8.617 1.00 0.00 C ATOM 945 CD PRO A 69 8.600 -5.429 7.434 1.00 0.00 C ATOM 0 HA PRO A 69 5.498 -5.936 7.177 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.842 -4.937 9.713 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.147 -6.518 9.415 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.800 -6.177 9.459 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.060 -7.317 8.353 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.251 -4.618 7.758 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.171 -6.034 6.729 1.00 0.00 H new ATOM 953 N SER A 70 5.989 -2.922 8.370 1.00 0.00 N ATOM 954 CA SER A 70 5.302 -1.660 8.648 1.00 0.00 C ATOM 955 C SER A 70 6.294 -0.526 8.877 1.00 0.00 C ATOM 956 O SER A 70 5.934 0.529 9.398 1.00 0.00 O ATOM 957 CB SER A 70 4.416 -1.800 9.881 1.00 0.00 C ATOM 958 OG SER A 70 5.216 -1.697 11.049 1.00 0.00 O ATOM 0 H SER A 70 6.994 -2.906 8.541 1.00 0.00 H new ATOM 0 HA SER A 70 4.691 -1.422 7.777 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.650 -1.025 9.882 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.899 -2.759 9.864 1.00 0.00 H new ATOM 0 HG SER A 70 4.670 -1.896 11.838 1.00 0.00 H new ATOM 964 N SER A 71 7.540 -0.754 8.495 1.00 0.00 N ATOM 965 CA SER A 71 8.582 0.252 8.669 1.00 0.00 C ATOM 966 C SER A 71 8.714 0.649 10.140 1.00 0.00 C ATOM 967 O SER A 71 9.602 1.419 10.508 1.00 0.00 O ATOM 968 CB SER A 71 8.255 1.488 7.831 1.00 0.00 C ATOM 969 OG SER A 71 9.277 2.460 8.006 1.00 0.00 O ATOM 0 H SER A 71 7.857 -1.622 8.064 1.00 0.00 H new ATOM 0 HA SER A 71 9.529 -0.174 8.338 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.173 1.216 6.779 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.291 1.900 8.130 1.00 0.00 H new ATOM 0 HG SER A 71 8.938 3.342 7.747 1.00 0.00 H new ATOM 975 N ARG A 72 7.828 0.116 10.978 1.00 0.00 N ATOM 976 CA ARG A 72 7.854 0.415 12.401 1.00 0.00 C ATOM 977 C ARG A 72 8.770 -0.555 13.130 1.00 0.00 C ATOM 978 O ARG A 72 9.437 -0.193 14.099 1.00 0.00 O ATOM 979 CB ARG A 72 6.444 0.318 12.983 1.00 0.00 C ATOM 980 CG ARG A 72 6.469 0.738 14.453 1.00 0.00 C ATOM 981 CD ARG A 72 5.057 0.644 15.032 1.00 0.00 C ATOM 982 NE ARG A 72 5.029 1.191 16.382 1.00 0.00 N ATOM 983 CZ ARG A 72 3.975 1.017 17.173 1.00 0.00 C ATOM 984 NH1 ARG A 72 2.942 0.342 16.746 1.00 0.00 N ATOM 985 NH2 ARG A 72 3.974 1.521 18.376 1.00 0.00 N ATOM 0 H ARG A 72 7.086 -0.523 10.694 1.00 0.00 H new ATOM 0 HA ARG A 72 8.232 1.429 12.533 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.763 0.958 12.422 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.071 -0.702 12.891 1.00 0.00 H new ATOM 0 HG2 ARG A 72 7.148 0.096 15.015 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.845 1.757 14.545 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.359 1.189 14.397 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.730 -0.396 15.046 1.00 0.00 H new ATOM 0 HE ARG A 72 5.832 1.717 16.726 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.944 -0.052 15.805 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.133 0.209 17.353 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.781 2.048 18.709 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.166 1.388 18.984 1.00 0.00 H new ATOM 999 N GLU A 73 8.778 -1.799 12.666 1.00 0.00 N ATOM 1000 CA GLU A 73 9.599 -2.829 13.299 1.00 0.00 C ATOM 1001 C GLU A 73 11.077 -2.554 13.075 1.00 0.00 C ATOM 1002 O GLU A 73 11.900 -2.755 13.967 1.00 0.00 O ATOM 1003 CB GLU A 73 9.256 -4.206 12.736 1.00 0.00 C ATOM 1004 CG GLU A 73 7.749 -4.306 12.546 1.00 0.00 C ATOM 1005 CD GLU A 73 7.373 -5.698 12.051 1.00 0.00 C ATOM 1006 OE1 GLU A 73 6.202 -5.915 11.784 1.00 0.00 O ATOM 1007 OE2 GLU A 73 8.260 -6.529 11.948 1.00 0.00 O ATOM 0 H GLU A 73 8.234 -2.118 11.865 1.00 0.00 H new ATOM 0 HA GLU A 73 9.390 -2.811 14.369 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.766 -4.361 11.785 1.00 0.00 H new ATOM 0 HB3 GLU A 73 9.602 -4.986 13.414 1.00 0.00 H new ATOM 0 HG2 GLU A 73 7.242 -4.097 13.488 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.414 -3.555 11.831 1.00 0.00 H new ATOM 1014 N ARG A 74 11.406 -2.104 11.874 1.00 0.00 N ATOM 1015 CA ARG A 74 12.791 -1.820 11.543 1.00 0.00 C ATOM 1016 C ARG A 74 13.336 -0.706 12.424 1.00 0.00 C ATOM 1017 O ARG A 74 14.492 -0.752 12.843 1.00 0.00 O ATOM 1018 CB ARG A 74 12.912 -1.416 10.075 1.00 0.00 C ATOM 1019 CG ARG A 74 12.674 -2.638 9.188 1.00 0.00 C ATOM 1020 CD ARG A 74 12.796 -2.228 7.720 1.00 0.00 C ATOM 1021 NE ARG A 74 12.618 -3.387 6.851 1.00 0.00 N ATOM 1022 CZ ARG A 74 12.942 -3.334 5.561 1.00 0.00 C ATOM 1023 NH1 ARG A 74 13.419 -2.231 5.051 1.00 0.00 N ATOM 1024 NH2 ARG A 74 12.777 -4.384 4.804 1.00 0.00 N ATOM 0 H ARG A 74 10.740 -1.930 11.121 1.00 0.00 H new ATOM 0 HA ARG A 74 13.374 -2.724 11.717 1.00 0.00 H new ATOM 0 HB2 ARG A 74 12.187 -0.637 9.840 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.901 -1.000 9.882 1.00 0.00 H new ATOM 0 HG2 ARG A 74 13.399 -3.418 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.685 -3.054 9.380 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.048 -1.471 7.484 1.00 0.00 H new ATOM 0 HD3 ARG A 74 13.773 -1.778 7.541 1.00 0.00 H new ATOM 0 HE ARG A 74 12.239 -4.251 7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 74 13.544 -1.408 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 74 13.667 -2.192 4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 74 12.400 -5.245 5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 74 13.025 -4.344 3.815 1.00 0.00 H new