USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 366 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 Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot -72:sc= 0.893 USER MOD Single : A 533 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.091) USER MOD Single : A 535 HIS : no HE2:sc= -0.204 K(o=-0.2,f=-5!) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -142:sc= -3.78! (180deg=-8.82!) USER MOD Single : A 543 GLN : amide:sc= -4.08! K(o=-4.1!,f=-2.6) USER MOD Single : A 546 GLN : amide:sc= -4.3 K(o=-4.3,f=-5.8!) USER MOD Single : A 548 THR OG1 : rot 48:sc= 0.00931 USER MOD Single : A 551 GLN : amide:sc= -5.29 K(o=-5.3,f=-1.2) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.3) USER MOD Single : A 561 GLN : amide:sc= -0.773 K(o=-0.77,f=-1.6!) USER MOD Single : A 562 SER OG : rot -104:sc= 0.94 USER MOD Single : A 567 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 569 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 571 GLN : amide:sc= -2.44 K(o=-2.4,f=-5.7!) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 1.933 -8.758 -8.081 1.00 0.00 N ATOM 19 CA MET A 530 3.367 -8.861 -8.292 1.00 0.00 C ATOM 20 C MET A 530 3.903 -7.630 -9.027 1.00 0.00 C ATOM 21 O MET A 530 3.174 -6.662 -9.237 1.00 0.00 O ATOM 22 CB MET A 530 3.674 -10.117 -9.110 1.00 0.00 C ATOM 23 CG MET A 530 2.805 -10.178 -10.368 1.00 0.00 C ATOM 24 SD MET A 530 1.920 -11.727 -10.423 1.00 0.00 S ATOM 25 CE MET A 530 3.152 -12.761 -11.197 1.00 0.00 C ATOM 0 HA MET A 530 3.855 -8.922 -7.319 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.727 -10.124 -9.391 1.00 0.00 H new ATOM 0 HB3 MET A 530 3.500 -11.004 -8.500 1.00 0.00 H new ATOM 0 HG2 MET A 530 2.100 -9.347 -10.374 1.00 0.00 H new ATOM 0 HG3 MET A 530 3.428 -10.074 -11.256 1.00 0.00 H new ATOM 0 HE1 MET A 530 2.761 -13.772 -11.308 1.00 0.00 H new ATOM 0 HE2 MET A 530 3.401 -12.358 -12.179 1.00 0.00 H new ATOM 0 HE3 MET A 530 4.048 -12.785 -10.577 1.00 0.00 H new ATOM 35 N THR A 531 5.173 -7.708 -9.397 1.00 0.00 N ATOM 36 CA THR A 531 5.815 -6.613 -10.103 1.00 0.00 C ATOM 37 C THR A 531 5.891 -5.373 -9.209 1.00 0.00 C ATOM 38 O THR A 531 5.569 -5.438 -8.024 1.00 0.00 O ATOM 39 CB THR A 531 5.047 -6.376 -11.406 1.00 0.00 C ATOM 40 OG1 THR A 531 4.125 -5.339 -11.082 1.00 0.00 O ATOM 41 CG2 THR A 531 4.157 -7.561 -11.785 1.00 0.00 C ATOM 0 H THR A 531 5.774 -8.513 -9.221 1.00 0.00 H new ATOM 0 HA THR A 531 6.847 -6.857 -10.356 1.00 0.00 H new ATOM 0 HB THR A 531 5.753 -6.180 -12.213 1.00 0.00 H new ATOM 0 HG1 THR A 531 3.425 -5.695 -10.496 1.00 0.00 H new ATOM 0 HG21 THR A 531 3.635 -7.341 -12.716 1.00 0.00 H new ATOM 0 HG22 THR A 531 4.772 -8.451 -11.916 1.00 0.00 H new ATOM 0 HG23 THR A 531 3.428 -7.737 -10.994 1.00 0.00 H new ATOM 49 N PRO A 532 6.331 -4.245 -9.828 1.00 0.00 N ATOM 50 CA PRO A 532 6.454 -2.993 -9.101 1.00 0.00 C ATOM 51 C PRO A 532 5.081 -2.364 -8.855 1.00 0.00 C ATOM 52 O PRO A 532 4.940 -1.483 -8.008 1.00 0.00 O ATOM 53 CB PRO A 532 7.358 -2.126 -9.961 1.00 0.00 C ATOM 54 CG PRO A 532 7.331 -2.744 -11.350 1.00 0.00 C ATOM 55 CD PRO A 532 6.721 -4.131 -11.230 1.00 0.00 C ATOM 0 HA PRO A 532 6.879 -3.125 -8.106 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.003 -1.096 -9.985 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.372 -2.105 -9.563 1.00 0.00 H new ATOM 0 HG2 PRO A 532 6.745 -2.127 -12.031 1.00 0.00 H new ATOM 0 HG3 PRO A 532 8.339 -2.804 -11.761 1.00 0.00 H new ATOM 0 HD2 PRO A 532 5.861 -4.244 -11.890 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.438 -4.904 -11.506 1.00 0.00 H new ATOM 63 N GLN A 533 4.103 -2.842 -9.610 1.00 0.00 N ATOM 64 CA GLN A 533 2.746 -2.339 -9.485 1.00 0.00 C ATOM 65 C GLN A 533 2.139 -2.775 -8.149 1.00 0.00 C ATOM 66 O GLN A 533 1.437 -2.001 -7.500 1.00 0.00 O ATOM 67 CB GLN A 533 1.879 -2.800 -10.658 1.00 0.00 C ATOM 68 CG GLN A 533 1.842 -1.742 -11.762 1.00 0.00 C ATOM 69 CD GLN A 533 2.697 -2.167 -12.958 1.00 0.00 C ATOM 70 OE1 GLN A 533 3.595 -1.466 -13.392 1.00 0.00 O ATOM 71 NE2 GLN A 533 2.367 -3.352 -13.464 1.00 0.00 N ATOM 0 H GLN A 533 4.224 -3.573 -10.311 1.00 0.00 H new ATOM 0 HA GLN A 533 2.780 -1.250 -9.508 1.00 0.00 H new ATOM 0 HB2 GLN A 533 2.270 -3.735 -11.059 1.00 0.00 H new ATOM 0 HB3 GLN A 533 0.866 -3.002 -10.309 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.813 -1.583 -12.084 1.00 0.00 H new ATOM 0 HG3 GLN A 533 2.204 -0.791 -11.371 1.00 0.00 H new ATOM 0 HE21 GLN A 533 1.603 -3.888 -13.052 1.00 0.00 H new ATOM 0 HE22 GLN A 533 2.878 -3.725 -14.264 1.00 0.00 H new ATOM 80 N ASP A 534 2.432 -4.013 -7.779 1.00 0.00 N ATOM 81 CA ASP A 534 1.924 -4.561 -6.533 1.00 0.00 C ATOM 82 C ASP A 534 2.562 -3.820 -5.357 1.00 0.00 C ATOM 83 O ASP A 534 1.889 -3.506 -4.377 1.00 0.00 O ATOM 84 CB ASP A 534 2.272 -6.045 -6.402 1.00 0.00 C ATOM 85 CG ASP A 534 1.512 -6.793 -5.305 1.00 0.00 C ATOM 86 OD1 ASP A 534 0.420 -6.307 -4.939 1.00 0.00 O ATOM 87 OD2 ASP A 534 2.040 -7.833 -4.857 1.00 0.00 O ATOM 0 H ASP A 534 3.015 -4.652 -8.320 1.00 0.00 H new ATOM 0 HA ASP A 534 0.840 -4.443 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 534 2.077 -6.534 -7.356 1.00 0.00 H new ATOM 0 HB3 ASP A 534 3.341 -6.136 -6.210 1.00 0.00 H new ATOM 92 N HIS A 535 3.855 -3.562 -5.493 1.00 0.00 N ATOM 93 CA HIS A 535 4.592 -2.863 -4.454 1.00 0.00 C ATOM 94 C HIS A 535 4.282 -1.367 -4.522 1.00 0.00 C ATOM 95 O HIS A 535 4.375 -0.664 -3.517 1.00 0.00 O ATOM 96 CB HIS A 535 6.089 -3.164 -4.554 1.00 0.00 C ATOM 97 CG HIS A 535 6.448 -4.600 -4.257 1.00 0.00 C ATOM 98 ND1 HIS A 535 6.544 -5.098 -2.970 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.733 -5.639 -5.094 1.00 0.00 C ATOM 100 CE1 HIS A 535 6.873 -6.379 -3.040 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.991 -6.712 -4.358 1.00 0.00 N ATOM 0 H HIS A 535 4.411 -3.825 -6.307 1.00 0.00 H new ATOM 0 HA HIS A 535 4.273 -3.220 -3.475 1.00 0.00 H new ATOM 0 HB2 HIS A 535 6.433 -2.914 -5.558 1.00 0.00 H new ATOM 0 HB3 HIS A 535 6.627 -2.515 -3.862 1.00 0.00 H new ATOM 0 HD1 HIS A 535 6.388 -4.568 -2.112 1.00 0.00 H new ATOM 0 HD2 HIS A 535 6.746 -5.595 -6.173 1.00 0.00 H new ATOM 0 HE1 HIS A 535 7.022 -7.043 -2.201 1.00 0.00 H new ATOM 109 N GLU A 536 3.919 -0.924 -5.717 1.00 0.00 N ATOM 110 CA GLU A 536 3.594 0.476 -5.929 1.00 0.00 C ATOM 111 C GLU A 536 2.077 0.678 -5.912 1.00 0.00 C ATOM 112 O GLU A 536 1.589 1.767 -6.209 1.00 0.00 O ATOM 113 CB GLU A 536 4.201 0.988 -7.237 1.00 0.00 C ATOM 114 CG GLU A 536 4.257 2.517 -7.254 1.00 0.00 C ATOM 115 CD GLU A 536 4.484 3.041 -8.673 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.221 2.360 -9.419 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.915 4.111 -8.981 1.00 0.00 O ATOM 0 H GLU A 536 3.843 -1.510 -6.548 1.00 0.00 H new ATOM 0 HA GLU A 536 4.027 1.056 -5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 536 5.205 0.582 -7.359 1.00 0.00 H new ATOM 0 HB3 GLU A 536 3.609 0.633 -8.080 1.00 0.00 H new ATOM 0 HG2 GLU A 536 3.327 2.923 -6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 536 5.059 2.862 -6.602 1.00 0.00 H new ATOM 124 N LYS A 537 1.374 -0.390 -5.563 1.00 0.00 N ATOM 125 CA LYS A 537 -0.077 -0.343 -5.504 1.00 0.00 C ATOM 126 C LYS A 537 -0.508 0.531 -4.325 1.00 0.00 C ATOM 127 O LYS A 537 -1.624 1.047 -4.305 1.00 0.00 O ATOM 128 CB LYS A 537 -0.657 -1.759 -5.465 1.00 0.00 C ATOM 129 CG LYS A 537 -1.086 -2.215 -6.861 1.00 0.00 C ATOM 130 CD LYS A 537 -2.559 -2.628 -6.874 1.00 0.00 C ATOM 131 CE LYS A 537 -2.882 -3.466 -8.113 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.157 -4.194 -7.928 1.00 0.00 N ATOM 0 H LYS A 537 1.782 -1.292 -5.318 1.00 0.00 H new ATOM 0 HA LYS A 537 -0.480 0.118 -6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 537 0.086 -2.449 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.513 -1.787 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.924 -1.409 -7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -0.467 -3.053 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -2.788 -3.199 -5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.190 -1.739 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.949 -2.820 -8.989 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -2.075 -4.175 -8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -4.361 -4.758 -8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.080 -4.824 -7.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.927 -3.512 -7.772 1.00 0.00 H new ATOM 146 N ALA A 538 0.400 0.670 -3.370 1.00 0.00 N ATOM 147 CA ALA A 538 0.128 1.472 -2.190 1.00 0.00 C ATOM 148 C ALA A 538 -0.047 2.935 -2.602 1.00 0.00 C ATOM 149 O ALA A 538 -0.837 3.663 -2.002 1.00 0.00 O ATOM 150 CB ALA A 538 1.256 1.285 -1.173 1.00 0.00 C ATOM 0 H ALA A 538 1.325 0.240 -3.390 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.798 1.150 -1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.051 1.887 -0.288 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.320 0.234 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.201 1.600 -1.616 1.00 0.00 H new ATOM 156 N ALA A 539 0.701 3.322 -3.625 1.00 0.00 N ATOM 157 CA ALA A 539 0.638 4.685 -4.125 1.00 0.00 C ATOM 158 C ALA A 539 -0.802 5.011 -4.524 1.00 0.00 C ATOM 159 O ALA A 539 -1.263 6.136 -4.335 1.00 0.00 O ATOM 160 CB ALA A 539 1.617 4.847 -5.289 1.00 0.00 C ATOM 0 H ALA A 539 1.354 2.715 -4.121 1.00 0.00 H new ATOM 0 HA ALA A 539 0.933 5.393 -3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.570 5.869 -5.664 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.629 4.633 -4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.351 4.155 -6.088 1.00 0.00 H new ATOM 166 N LEU A 540 -1.474 4.007 -5.068 1.00 0.00 N ATOM 167 CA LEU A 540 -2.852 4.173 -5.495 1.00 0.00 C ATOM 168 C LEU A 540 -3.708 4.583 -4.295 1.00 0.00 C ATOM 169 O LEU A 540 -4.670 5.334 -4.442 1.00 0.00 O ATOM 170 CB LEU A 540 -3.350 2.911 -6.202 1.00 0.00 C ATOM 171 CG LEU A 540 -4.791 2.496 -5.899 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.754 3.665 -6.111 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.192 1.267 -6.718 1.00 0.00 C ATOM 0 H LEU A 540 -1.089 3.075 -5.223 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.928 4.974 -6.230 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.254 3.060 -7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.691 2.085 -5.934 1.00 0.00 H new ATOM 0 HG LEU A 540 -4.852 2.215 -4.847 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.771 3.343 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.480 4.486 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.697 4.000 -7.147 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.221 0.993 -6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.111 1.496 -7.781 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -4.531 0.436 -6.474 1.00 0.00 H new ATOM 185 N ILE A 541 -3.326 4.071 -3.134 1.00 0.00 N ATOM 186 CA ILE A 541 -4.046 4.375 -1.909 1.00 0.00 C ATOM 187 C ILE A 541 -3.323 5.498 -1.162 1.00 0.00 C ATOM 188 O ILE A 541 -3.880 6.096 -0.243 1.00 0.00 O ATOM 189 CB ILE A 541 -4.241 3.107 -1.074 1.00 0.00 C ATOM 190 CG1 ILE A 541 -5.307 2.202 -1.694 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.559 3.454 0.382 1.00 0.00 C ATOM 192 CD1 ILE A 541 -4.788 0.770 -1.848 1.00 0.00 C ATOM 0 H ILE A 541 -2.527 3.448 -3.016 1.00 0.00 H new ATOM 0 HA ILE A 541 -5.049 4.737 -2.136 1.00 0.00 H new ATOM 0 HB ILE A 541 -3.305 2.549 -1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -6.200 2.204 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -5.600 2.593 -2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.693 2.536 0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.737 4.029 0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.474 4.044 0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -5.565 0.147 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -3.910 0.769 -2.494 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -4.519 0.373 -0.869 1.00 0.00 H new ATOM 204 N MET A 542 -2.093 5.750 -1.585 1.00 0.00 N ATOM 205 CA MET A 542 -1.288 6.790 -0.968 1.00 0.00 C ATOM 206 C MET A 542 -1.982 8.150 -1.064 1.00 0.00 C ATOM 207 O MET A 542 -1.866 8.975 -0.159 1.00 0.00 O ATOM 208 CB MET A 542 0.074 6.862 -1.663 1.00 0.00 C ATOM 209 CG MET A 542 0.857 8.095 -1.208 1.00 0.00 C ATOM 210 SD MET A 542 0.459 9.489 -2.248 1.00 0.00 S ATOM 211 CE MET A 542 1.089 8.899 -3.811 1.00 0.00 C ATOM 0 H MET A 542 -1.634 5.252 -2.348 1.00 0.00 H new ATOM 0 HA MET A 542 -1.156 6.544 0.086 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.647 5.961 -1.443 1.00 0.00 H new ATOM 0 HB3 MET A 542 -0.066 6.894 -2.743 1.00 0.00 H new ATOM 0 HG2 MET A 542 0.618 8.325 -0.170 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.927 7.893 -1.251 1.00 0.00 H new ATOM 0 HE1 MET A 542 1.547 9.726 -4.354 1.00 0.00 H new ATOM 0 HE2 MET A 542 1.835 8.124 -3.634 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.270 8.486 -4.401 1.00 0.00 H new ATOM 221 N GLN A 543 -2.690 8.341 -2.167 1.00 0.00 N ATOM 222 CA GLN A 543 -3.403 9.586 -2.393 1.00 0.00 C ATOM 223 C GLN A 543 -4.465 9.794 -1.311 1.00 0.00 C ATOM 224 O GLN A 543 -4.603 10.892 -0.774 1.00 0.00 O ATOM 225 CB GLN A 543 -4.030 9.614 -3.788 1.00 0.00 C ATOM 226 CG GLN A 543 -4.907 8.382 -4.020 1.00 0.00 C ATOM 227 CD GLN A 543 -4.722 7.837 -5.438 1.00 0.00 C ATOM 228 OE1 GLN A 543 -5.577 7.968 -6.298 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.560 7.220 -5.633 1.00 0.00 N ATOM 0 H GLN A 543 -2.785 7.654 -2.915 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.688 10.406 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.628 10.518 -3.904 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -3.245 9.653 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -4.655 7.609 -3.294 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -5.954 8.641 -3.860 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -2.888 7.145 -4.869 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.341 6.822 -6.546 1.00 0.00 H new ATOM 238 N VAL A 544 -5.188 8.721 -1.023 1.00 0.00 N ATOM 239 CA VAL A 544 -6.232 8.772 -0.014 1.00 0.00 C ATOM 240 C VAL A 544 -5.593 8.876 1.372 1.00 0.00 C ATOM 241 O VAL A 544 -6.145 9.512 2.268 1.00 0.00 O ATOM 242 CB VAL A 544 -7.156 7.560 -0.157 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.354 7.670 0.789 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.615 7.389 -1.606 1.00 0.00 C ATOM 0 H VAL A 544 -5.071 7.812 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.853 9.657 -0.152 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.590 6.671 0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -8.995 6.797 0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.001 7.721 1.819 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.921 8.571 0.555 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.270 6.521 -1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -8.156 8.280 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.746 7.244 -2.248 1.00 0.00 H new ATOM 254 N LEU A 545 -4.437 8.241 1.504 1.00 0.00 N ATOM 255 CA LEU A 545 -3.717 8.255 2.766 1.00 0.00 C ATOM 256 C LEU A 545 -3.462 9.703 3.188 1.00 0.00 C ATOM 257 O LEU A 545 -4.275 10.300 3.892 1.00 0.00 O ATOM 258 CB LEU A 545 -2.444 7.411 2.665 1.00 0.00 C ATOM 259 CG LEU A 545 -2.054 6.632 3.923 1.00 0.00 C ATOM 260 CD1 LEU A 545 -1.927 7.566 5.129 1.00 0.00 C ATOM 261 CD2 LEU A 545 -3.035 5.488 4.185 1.00 0.00 C ATOM 0 H LEU A 545 -3.982 7.714 0.759 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.317 7.795 3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.566 6.702 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.616 8.068 2.397 1.00 0.00 H new ATOM 0 HG LEU A 545 -1.074 6.184 3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -1.649 6.987 6.010 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -1.160 8.315 4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.881 8.062 5.307 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -2.735 4.950 5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -4.038 5.893 4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -3.032 4.805 3.336 1.00 0.00 H new ATOM 273 N GLN A 546 -2.331 10.227 2.739 1.00 0.00 N ATOM 274 CA GLN A 546 -1.959 11.594 3.061 1.00 0.00 C ATOM 275 C GLN A 546 -2.096 12.486 1.826 1.00 0.00 C ATOM 276 O GLN A 546 -2.465 13.654 1.937 1.00 0.00 O ATOM 277 CB GLN A 546 -0.540 11.657 3.629 1.00 0.00 C ATOM 278 CG GLN A 546 -0.122 10.307 4.214 1.00 0.00 C ATOM 279 CD GLN A 546 0.850 9.582 3.281 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.715 8.833 3.704 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.660 9.845 1.991 1.00 0.00 N ATOM 0 H GLN A 546 -1.660 9.729 2.154 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.639 11.964 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.157 11.948 2.843 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.488 12.424 4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.346 10.458 5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -1.005 9.688 4.377 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.083 10.482 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 546 1.257 9.409 1.288 1.00 0.00 H new ATOM 290 N LEU A 547 -1.791 11.902 0.676 1.00 0.00 N ATOM 291 CA LEU A 547 -1.876 12.630 -0.579 1.00 0.00 C ATOM 292 C LEU A 547 -0.478 13.104 -0.983 1.00 0.00 C ATOM 293 O LEU A 547 -0.330 14.165 -1.587 1.00 0.00 O ATOM 294 CB LEU A 547 -2.903 13.759 -0.475 1.00 0.00 C ATOM 295 CG LEU A 547 -3.483 14.261 -1.799 1.00 0.00 C ATOM 296 CD1 LEU A 547 -3.584 13.125 -2.819 1.00 0.00 C ATOM 297 CD2 LEU A 547 -4.829 14.955 -1.579 1.00 0.00 C ATOM 0 H LEU A 547 -1.485 10.933 0.587 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.235 11.978 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.726 13.418 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.438 14.601 0.038 1.00 0.00 H new ATOM 0 HG LEU A 547 -2.801 15.004 -2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -3.999 13.509 -3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -2.592 12.714 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -4.233 12.342 -2.428 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -5.220 15.302 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -5.532 14.252 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.695 15.806 -0.911 1.00 0.00 H new ATOM 309 N THR A 548 0.511 12.295 -0.634 1.00 0.00 N ATOM 310 CA THR A 548 1.891 12.618 -0.953 1.00 0.00 C ATOM 311 C THR A 548 2.762 11.363 -0.887 1.00 0.00 C ATOM 312 O THR A 548 2.989 10.816 0.191 1.00 0.00 O ATOM 313 CB THR A 548 2.349 13.726 -0.002 1.00 0.00 C ATOM 314 OG1 THR A 548 1.720 13.403 1.235 1.00 0.00 O ATOM 315 CG2 THR A 548 1.766 15.092 -0.370 1.00 0.00 C ATOM 0 H THR A 548 0.384 11.416 -0.133 1.00 0.00 H new ATOM 0 HA THR A 548 1.985 12.987 -1.975 1.00 0.00 H new ATOM 0 HB THR A 548 3.438 13.782 -0.008 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.865 12.455 1.438 1.00 0.00 H new ATOM 0 HG21 THR A 548 2.122 15.842 0.336 1.00 0.00 H new ATOM 0 HG22 THR A 548 2.082 15.363 -1.377 1.00 0.00 H new ATOM 0 HG23 THR A 548 0.678 15.046 -0.331 1.00 0.00 H new ATOM 323 N ALA A 549 3.227 10.942 -2.055 1.00 0.00 N ATOM 324 CA ALA A 549 4.068 9.760 -2.143 1.00 0.00 C ATOM 325 C ALA A 549 5.375 10.012 -1.388 1.00 0.00 C ATOM 326 O ALA A 549 6.134 9.081 -1.126 1.00 0.00 O ATOM 327 CB ALA A 549 4.303 9.410 -3.614 1.00 0.00 C ATOM 0 H ALA A 549 3.037 11.398 -2.947 1.00 0.00 H new ATOM 0 HA ALA A 549 3.578 8.905 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.934 8.524 -3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 549 3.347 9.212 -4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.796 10.245 -4.112 1.00 0.00 H new ATOM 333 N ASP A 550 5.597 11.277 -1.059 1.00 0.00 N ATOM 334 CA ASP A 550 6.798 11.663 -0.339 1.00 0.00 C ATOM 335 C ASP A 550 6.820 10.962 1.020 1.00 0.00 C ATOM 336 O ASP A 550 7.846 10.417 1.425 1.00 0.00 O ATOM 337 CB ASP A 550 6.832 13.173 -0.093 1.00 0.00 C ATOM 338 CG ASP A 550 8.173 13.846 -0.388 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.148 13.502 0.315 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.194 14.691 -1.310 1.00 0.00 O ATOM 0 H ASP A 550 4.965 12.047 -1.278 1.00 0.00 H new ATOM 0 HA ASP A 550 7.659 11.377 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.064 13.643 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.569 13.362 0.948 1.00 0.00 H new ATOM 345 N GLN A 551 5.677 10.998 1.688 1.00 0.00 N ATOM 346 CA GLN A 551 5.552 10.373 2.994 1.00 0.00 C ATOM 347 C GLN A 551 5.624 8.850 2.862 1.00 0.00 C ATOM 348 O GLN A 551 6.235 8.180 3.692 1.00 0.00 O ATOM 349 CB GLN A 551 4.257 10.803 3.686 1.00 0.00 C ATOM 350 CG GLN A 551 4.292 12.291 4.039 1.00 0.00 C ATOM 351 CD GLN A 551 3.236 12.630 5.093 1.00 0.00 C ATOM 352 OE1 GLN A 551 3.484 13.341 6.052 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.046 12.083 4.861 1.00 0.00 N ATOM 0 H GLN A 551 4.828 11.451 1.349 1.00 0.00 H new ATOM 0 HA GLN A 551 6.384 10.704 3.615 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.407 10.600 3.034 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.112 10.214 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.281 12.557 4.412 1.00 0.00 H new ATOM 0 HG3 GLN A 551 4.119 12.885 3.142 1.00 0.00 H new ATOM 0 HE21 GLN A 551 1.906 11.497 4.038 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.274 12.250 5.506 1.00 0.00 H new ATOM 362 N ILE A 552 4.990 8.348 1.812 1.00 0.00 N ATOM 363 CA ILE A 552 4.974 6.917 1.561 1.00 0.00 C ATOM 364 C ILE A 552 6.350 6.477 1.057 1.00 0.00 C ATOM 365 O ILE A 552 6.730 5.318 1.213 1.00 0.00 O ATOM 366 CB ILE A 552 3.827 6.551 0.616 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.482 6.591 1.345 1.00 0.00 C ATOM 368 CG2 ILE A 552 4.077 5.198 -0.051 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.154 5.231 1.964 1.00 0.00 C ATOM 0 H ILE A 552 4.484 8.907 1.125 1.00 0.00 H new ATOM 0 HA ILE A 552 4.782 6.370 2.484 1.00 0.00 H new ATOM 0 HB ILE A 552 3.786 7.298 -0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.509 7.352 2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.695 6.877 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.247 4.962 -0.717 1.00 0.00 H new ATOM 0 HG22 ILE A 552 5.002 5.241 -0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.160 4.425 0.713 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.193 5.286 2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.104 4.477 1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.931 4.960 2.679 1.00 0.00 H new ATOM 381 N ALA A 553 7.058 7.426 0.463 1.00 0.00 N ATOM 382 CA ALA A 553 8.384 7.150 -0.065 1.00 0.00 C ATOM 383 C ALA A 553 9.288 6.662 1.069 1.00 0.00 C ATOM 384 O ALA A 553 10.294 5.998 0.823 1.00 0.00 O ATOM 385 CB ALA A 553 8.932 8.404 -0.749 1.00 0.00 C ATOM 0 H ALA A 553 6.739 8.386 0.335 1.00 0.00 H new ATOM 0 HA ALA A 553 8.342 6.361 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.926 8.197 -1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 553 8.269 8.693 -1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.991 9.217 -0.025 1.00 0.00 H new ATOM 391 N MET A 554 8.898 7.011 2.286 1.00 0.00 N ATOM 392 CA MET A 554 9.660 6.616 3.458 1.00 0.00 C ATOM 393 C MET A 554 9.547 5.111 3.705 1.00 0.00 C ATOM 394 O MET A 554 10.396 4.522 4.373 1.00 0.00 O ATOM 395 CB MET A 554 9.144 7.375 4.683 1.00 0.00 C ATOM 396 CG MET A 554 9.536 8.853 4.617 1.00 0.00 C ATOM 397 SD MET A 554 8.825 9.735 5.996 1.00 0.00 S ATOM 398 CE MET A 554 9.865 11.185 6.007 1.00 0.00 C ATOM 0 H MET A 554 8.064 7.563 2.486 1.00 0.00 H new ATOM 0 HA MET A 554 10.708 6.858 3.284 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.059 7.285 4.741 1.00 0.00 H new ATOM 0 HB3 MET A 554 9.550 6.927 5.590 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.621 8.951 4.633 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.190 9.288 3.679 1.00 0.00 H new ATOM 0 HE1 MET A 554 9.555 11.849 6.814 1.00 0.00 H new ATOM 0 HE2 MET A 554 10.902 10.887 6.159 1.00 0.00 H new ATOM 0 HE3 MET A 554 9.773 11.706 5.054 1.00 0.00 H new ATOM 408 N LEU A 555 8.491 4.531 3.154 1.00 0.00 N ATOM 409 CA LEU A 555 8.255 3.105 3.306 1.00 0.00 C ATOM 410 C LEU A 555 8.761 2.373 2.062 1.00 0.00 C ATOM 411 O LEU A 555 8.691 2.904 0.954 1.00 0.00 O ATOM 412 CB LEU A 555 6.783 2.836 3.622 1.00 0.00 C ATOM 413 CG LEU A 555 5.946 4.057 4.010 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.506 3.654 4.335 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.599 4.827 5.160 1.00 0.00 C ATOM 0 H LEU A 555 7.789 5.023 2.601 1.00 0.00 H new ATOM 0 HA LEU A 555 8.815 2.715 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.325 2.368 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.733 2.113 4.436 1.00 0.00 H new ATOM 0 HG LEU A 555 5.907 4.730 3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 555 3.933 4.540 4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.054 3.184 3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.504 2.950 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.984 5.690 5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.690 4.175 6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.589 5.165 4.855 1.00 0.00 H new ATOM 427 N PRO A 556 9.272 1.134 2.291 1.00 0.00 N ATOM 428 CA PRO A 556 9.790 0.324 1.202 1.00 0.00 C ATOM 429 C PRO A 556 8.650 -0.263 0.366 1.00 0.00 C ATOM 430 O PRO A 556 7.480 -0.119 0.718 1.00 0.00 O ATOM 431 CB PRO A 556 10.643 -0.739 1.873 1.00 0.00 C ATOM 432 CG PRO A 556 10.202 -0.771 3.327 1.00 0.00 C ATOM 433 CD PRO A 556 9.371 0.474 3.590 1.00 0.00 C ATOM 0 HA PRO A 556 10.383 0.902 0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.500 -1.711 1.400 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.703 -0.498 1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.618 -1.669 3.529 1.00 0.00 H new ATOM 0 HG3 PRO A 556 11.068 -0.798 3.988 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.386 0.218 3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.848 1.120 4.327 1.00 0.00 H new ATOM 441 N PRO A 557 9.042 -0.930 -0.752 1.00 0.00 N ATOM 442 CA PRO A 557 8.067 -1.539 -1.641 1.00 0.00 C ATOM 443 C PRO A 557 7.499 -2.823 -1.032 1.00 0.00 C ATOM 444 O PRO A 557 6.304 -3.092 -1.146 1.00 0.00 O ATOM 445 CB PRO A 557 8.815 -1.779 -2.942 1.00 0.00 C ATOM 446 CG PRO A 557 10.293 -1.725 -2.588 1.00 0.00 C ATOM 447 CD PRO A 557 10.419 -1.120 -1.200 1.00 0.00 C ATOM 0 HA PRO A 557 7.197 -0.904 -1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 557 8.551 -2.745 -3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 557 8.563 -1.021 -3.683 1.00 0.00 H new ATOM 0 HG2 PRO A 557 10.727 -2.725 -2.609 1.00 0.00 H new ATOM 0 HG3 PRO A 557 10.838 -1.125 -3.317 1.00 0.00 H new ATOM 0 HD2 PRO A 557 10.966 -1.781 -0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 557 10.960 -0.174 -1.228 1.00 0.00 H new ATOM 455 N GLU A 558 8.382 -3.582 -0.401 1.00 0.00 N ATOM 456 CA GLU A 558 7.984 -4.831 0.226 1.00 0.00 C ATOM 457 C GLU A 558 7.047 -4.559 1.404 1.00 0.00 C ATOM 458 O GLU A 558 6.468 -5.486 1.968 1.00 0.00 O ATOM 459 CB GLU A 558 9.207 -5.635 0.672 1.00 0.00 C ATOM 460 CG GLU A 558 8.803 -7.036 1.135 1.00 0.00 C ATOM 461 CD GLU A 558 9.987 -8.002 1.058 1.00 0.00 C ATOM 462 OE1 GLU A 558 10.972 -7.751 1.785 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.880 -8.970 0.274 1.00 0.00 O ATOM 0 H GLU A 558 9.373 -3.356 -0.310 1.00 0.00 H new ATOM 0 HA GLU A 558 7.446 -5.429 -0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.917 -5.711 -0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.714 -5.112 1.483 1.00 0.00 H new ATOM 0 HG2 GLU A 558 8.432 -6.991 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 558 7.986 -7.406 0.515 1.00 0.00 H new ATOM 470 N GLN A 559 6.926 -3.284 1.741 1.00 0.00 N ATOM 471 CA GLN A 559 6.069 -2.878 2.842 1.00 0.00 C ATOM 472 C GLN A 559 4.914 -2.018 2.326 1.00 0.00 C ATOM 473 O GLN A 559 3.784 -2.143 2.796 1.00 0.00 O ATOM 474 CB GLN A 559 6.869 -2.135 3.914 1.00 0.00 C ATOM 475 CG GLN A 559 7.500 -3.116 4.904 1.00 0.00 C ATOM 476 CD GLN A 559 7.113 -2.768 6.343 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.981 -2.425 6.643 1.00 0.00 O ATOM 478 NE2 GLN A 559 8.113 -2.874 7.214 1.00 0.00 N ATOM 0 H GLN A 559 7.407 -2.518 1.271 1.00 0.00 H new ATOM 0 HA GLN A 559 5.652 -3.774 3.302 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.648 -1.537 3.442 1.00 0.00 H new ATOM 0 HB3 GLN A 559 6.216 -1.444 4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 559 7.177 -4.131 4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 559 8.585 -3.096 4.800 1.00 0.00 H new ATOM 0 HE21 GLN A 559 9.037 -3.167 6.896 1.00 0.00 H new ATOM 0 HE22 GLN A 559 7.956 -2.663 8.199 1.00 0.00 H new ATOM 487 N ARG A 560 5.236 -1.164 1.366 1.00 0.00 N ATOM 488 CA ARG A 560 4.239 -0.284 0.781 1.00 0.00 C ATOM 489 C ARG A 560 2.927 -1.039 0.563 1.00 0.00 C ATOM 490 O ARG A 560 1.881 -0.633 1.069 1.00 0.00 O ATOM 491 CB ARG A 560 4.721 0.283 -0.556 1.00 0.00 C ATOM 492 CG ARG A 560 4.419 1.780 -0.658 1.00 0.00 C ATOM 493 CD ARG A 560 5.705 2.588 -0.842 1.00 0.00 C ATOM 494 NE ARG A 560 6.572 1.936 -1.849 1.00 0.00 N ATOM 495 CZ ARG A 560 7.766 2.409 -2.231 1.00 0.00 C ATOM 496 NH1 ARG A 560 8.242 3.540 -1.693 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.484 1.751 -3.152 1.00 0.00 N ATOM 0 H ARG A 560 6.174 -1.063 0.978 1.00 0.00 H new ATOM 0 HA ARG A 560 4.077 0.541 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 560 5.793 0.117 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 560 4.235 -0.246 -1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 560 3.747 1.963 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 560 3.902 2.112 0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.465 3.603 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.233 2.668 0.108 1.00 0.00 H new ATOM 0 HE ARG A 560 6.240 1.073 -2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 560 7.695 4.041 -0.993 1.00 0.00 H new ATOM 0 HH12 ARG A 560 9.151 3.900 -1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.121 0.890 -3.562 1.00 0.00 H new ATOM 0 HH22 ARG A 560 9.393 2.111 -3.443 1.00 0.00 H new ATOM 511 N GLN A 561 3.024 -2.125 -0.190 1.00 0.00 N ATOM 512 CA GLN A 561 1.857 -2.941 -0.481 1.00 0.00 C ATOM 513 C GLN A 561 1.003 -3.113 0.777 1.00 0.00 C ATOM 514 O GLN A 561 -0.221 -3.197 0.694 1.00 0.00 O ATOM 515 CB GLN A 561 2.266 -4.298 -1.056 1.00 0.00 C ATOM 516 CG GLN A 561 1.077 -4.992 -1.723 1.00 0.00 C ATOM 517 CD GLN A 561 1.072 -6.490 -1.413 1.00 0.00 C ATOM 518 OE1 GLN A 561 0.965 -7.331 -2.291 1.00 0.00 O ATOM 519 NE2 GLN A 561 1.194 -6.776 -0.120 1.00 0.00 N ATOM 0 H GLN A 561 3.893 -2.459 -0.607 1.00 0.00 H new ATOM 0 HA GLN A 561 1.259 -2.430 -1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.067 -4.162 -1.783 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.661 -4.930 -0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.147 -4.542 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.121 -4.840 -2.801 1.00 0.00 H new ATOM 0 HE21 GLN A 561 1.280 -6.023 0.563 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.202 -7.748 0.189 1.00 0.00 H new ATOM 528 N SER A 562 1.683 -3.162 1.913 1.00 0.00 N ATOM 529 CA SER A 562 1.003 -3.323 3.187 1.00 0.00 C ATOM 530 C SER A 562 -0.234 -2.424 3.237 1.00 0.00 C ATOM 531 O SER A 562 -1.281 -2.829 3.741 1.00 0.00 O ATOM 532 CB SER A 562 1.938 -3.005 4.356 1.00 0.00 C ATOM 533 OG SER A 562 2.185 -1.607 4.476 1.00 0.00 O ATOM 0 H SER A 562 2.699 -3.093 1.978 1.00 0.00 H new ATOM 0 HA SER A 562 0.692 -4.364 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 562 1.500 -3.377 5.282 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.883 -3.530 4.217 1.00 0.00 H new ATOM 0 HG SER A 562 3.080 -1.402 4.134 1.00 0.00 H new ATOM 539 N ILE A 563 -0.073 -1.220 2.707 1.00 0.00 N ATOM 540 CA ILE A 563 -1.164 -0.260 2.684 1.00 0.00 C ATOM 541 C ILE A 563 -2.337 -0.846 1.895 1.00 0.00 C ATOM 542 O ILE A 563 -3.489 -0.728 2.310 1.00 0.00 O ATOM 543 CB ILE A 563 -0.678 1.090 2.153 1.00 0.00 C ATOM 544 CG1 ILE A 563 -1.026 2.219 3.126 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.224 1.355 0.749 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.928 3.583 2.440 1.00 0.00 C ATOM 0 H ILE A 563 0.797 -0.887 2.290 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.524 -0.068 3.695 1.00 0.00 H new ATOM 0 HB ILE A 563 0.409 1.056 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -2.035 2.073 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 563 -0.350 2.188 3.981 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -0.864 2.321 0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -0.884 0.571 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.314 1.363 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -1.180 4.368 3.153 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.088 3.735 2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.622 3.619 1.601 1.00 0.00 H new ATOM 558 N LEU A 564 -2.003 -1.464 0.772 1.00 0.00 N ATOM 559 CA LEU A 564 -3.014 -2.068 -0.079 1.00 0.00 C ATOM 560 C LEU A 564 -3.775 -3.131 0.716 1.00 0.00 C ATOM 561 O LEU A 564 -4.978 -3.308 0.530 1.00 0.00 O ATOM 562 CB LEU A 564 -2.383 -2.598 -1.368 1.00 0.00 C ATOM 563 CG LEU A 564 -3.203 -3.635 -2.139 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.827 -3.637 -3.622 1.00 0.00 C ATOM 565 CD2 LEU A 564 -3.063 -5.023 -1.510 1.00 0.00 C ATOM 0 H LEU A 564 -1.046 -1.560 0.431 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.743 -1.321 -0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.189 -1.753 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.417 -3.038 -1.122 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.255 -3.357 -2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.424 -4.382 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -3.020 -2.652 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.769 -3.878 -3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.656 -5.741 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -2.016 -5.325 -1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.418 -4.993 -0.480 1.00 0.00 H new ATOM 577 N ILE A 565 -3.042 -3.811 1.586 1.00 0.00 N ATOM 578 CA ILE A 565 -3.632 -4.852 2.410 1.00 0.00 C ATOM 579 C ILE A 565 -4.518 -4.209 3.479 1.00 0.00 C ATOM 580 O ILE A 565 -5.637 -4.661 3.718 1.00 0.00 O ATOM 581 CB ILE A 565 -2.545 -5.765 2.979 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.775 -6.466 1.858 1.00 0.00 C ATOM 583 CG2 ILE A 565 -3.135 -6.762 3.979 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.814 -7.514 2.425 1.00 0.00 C ATOM 0 H ILE A 565 -2.045 -3.661 1.738 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.274 -5.496 1.809 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.830 -5.147 3.523 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.476 -6.943 1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.216 -5.730 1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.341 -7.399 4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.602 -6.220 4.801 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.883 -7.378 3.480 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -0.279 -7.997 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -0.099 -7.030 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -1.379 -8.262 2.982 1.00 0.00 H new ATOM 596 N LEU A 566 -3.984 -3.164 4.094 1.00 0.00 N ATOM 597 CA LEU A 566 -4.712 -2.454 5.132 1.00 0.00 C ATOM 598 C LEU A 566 -5.942 -1.783 4.518 1.00 0.00 C ATOM 599 O LEU A 566 -7.035 -1.849 5.080 1.00 0.00 O ATOM 600 CB LEU A 566 -3.786 -1.484 5.869 1.00 0.00 C ATOM 601 CG LEU A 566 -3.916 -1.459 7.393 1.00 0.00 C ATOM 602 CD1 LEU A 566 -5.293 -0.945 7.817 1.00 0.00 C ATOM 603 CD2 LEU A 566 -3.608 -2.833 7.992 1.00 0.00 C ATOM 0 H LEU A 566 -3.056 -2.792 3.893 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.073 -3.151 5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.756 -1.734 5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -3.972 -0.478 5.492 1.00 0.00 H new ATOM 0 HG LEU A 566 -3.176 -0.762 7.788 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -5.359 -0.937 8.905 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -5.436 0.067 7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -6.066 -1.598 7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -3.708 -2.788 9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -4.307 -3.569 7.594 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -2.590 -3.123 7.733 1.00 0.00 H new ATOM 615 N LYS A 567 -5.724 -1.152 3.374 1.00 0.00 N ATOM 616 CA LYS A 567 -6.801 -0.470 2.678 1.00 0.00 C ATOM 617 C LYS A 567 -7.787 -1.505 2.133 1.00 0.00 C ATOM 618 O LYS A 567 -8.995 -1.272 2.123 1.00 0.00 O ATOM 619 CB LYS A 567 -6.238 0.467 1.607 1.00 0.00 C ATOM 620 CG LYS A 567 -6.807 1.879 1.760 1.00 0.00 C ATOM 621 CD LYS A 567 -6.122 2.625 2.908 1.00 0.00 C ATOM 622 CE LYS A 567 -6.338 4.134 2.787 1.00 0.00 C ATOM 623 NZ LYS A 567 -6.640 4.722 4.112 1.00 0.00 N ATOM 0 H LYS A 567 -4.816 -1.099 2.911 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.356 0.167 3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.151 0.499 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.478 0.080 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.672 2.432 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -7.880 1.825 1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -6.516 2.273 3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -5.054 2.405 2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -5.447 4.603 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.158 4.336 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -6.784 5.747 4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -7.503 4.287 4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -5.845 4.545 4.759 1.00 0.00 H new ATOM 637 N GLU A 568 -7.235 -2.626 1.693 1.00 0.00 N ATOM 638 CA GLU A 568 -8.051 -3.698 1.147 1.00 0.00 C ATOM 639 C GLU A 568 -9.028 -4.212 2.206 1.00 0.00 C ATOM 640 O GLU A 568 -10.161 -4.572 1.888 1.00 0.00 O ATOM 641 CB GLU A 568 -7.177 -4.833 0.610 1.00 0.00 C ATOM 642 CG GLU A 568 -6.775 -4.575 -0.843 1.00 0.00 C ATOM 643 CD GLU A 568 -7.888 -5.002 -1.804 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.549 -6.015 -1.491 1.00 0.00 O ATOM 645 OE2 GLU A 568 -8.051 -4.305 -2.828 1.00 0.00 O ATOM 0 H GLU A 568 -6.233 -2.816 1.703 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.627 -3.301 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.283 -4.931 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -7.718 -5.777 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -6.557 -3.516 -0.981 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -5.861 -5.122 -1.074 1.00 0.00 H new ATOM 652 N GLN A 569 -8.555 -4.231 3.444 1.00 0.00 N ATOM 653 CA GLN A 569 -9.373 -4.695 4.551 1.00 0.00 C ATOM 654 C GLN A 569 -10.598 -3.794 4.720 1.00 0.00 C ATOM 655 O GLN A 569 -11.689 -4.274 5.022 1.00 0.00 O ATOM 656 CB GLN A 569 -8.558 -4.762 5.844 1.00 0.00 C ATOM 657 CG GLN A 569 -8.030 -6.177 6.087 1.00 0.00 C ATOM 658 CD GLN A 569 -7.187 -6.236 7.363 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.695 -6.291 8.471 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.875 -6.221 7.146 1.00 0.00 N ATOM 0 H GLN A 569 -7.615 -3.932 3.704 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.718 -5.704 4.325 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.723 -4.063 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.178 -4.452 6.685 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.866 -6.872 6.167 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -7.430 -6.496 5.235 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -5.516 -6.174 6.192 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.227 -6.257 7.933 1.00 0.00 H new ATOM 669 N ILE A 570 -10.376 -2.504 4.518 1.00 0.00 N ATOM 670 CA ILE A 570 -11.448 -1.531 4.645 1.00 0.00 C ATOM 671 C ILE A 570 -12.564 -1.877 3.657 1.00 0.00 C ATOM 672 O ILE A 570 -13.744 -1.802 3.997 1.00 0.00 O ATOM 673 CB ILE A 570 -10.904 -0.110 4.485 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.773 0.160 5.480 1.00 0.00 C ATOM 675 CG2 ILE A 570 -12.027 0.923 4.600 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.883 1.308 5.000 1.00 0.00 C ATOM 0 H ILE A 570 -9.469 -2.109 4.267 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.882 -1.571 5.644 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.482 -0.017 3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.193 0.404 6.456 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.173 -0.741 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.613 1.925 4.483 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.768 0.743 3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.501 0.838 5.578 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -8.087 1.479 5.725 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.446 1.050 4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.481 2.213 4.897 1.00 0.00 H new ATOM 688 N GLN A 571 -12.151 -2.250 2.454 1.00 0.00 N ATOM 689 CA GLN A 571 -13.102 -2.608 1.415 1.00 0.00 C ATOM 690 C GLN A 571 -13.854 -3.883 1.800 1.00 0.00 C ATOM 691 O GLN A 571 -15.058 -3.991 1.571 1.00 0.00 O ATOM 692 CB GLN A 571 -12.401 -2.772 0.065 1.00 0.00 C ATOM 693 CG GLN A 571 -12.221 -1.419 -0.627 1.00 0.00 C ATOM 694 CD GLN A 571 -11.848 -0.332 0.383 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.650 0.102 1.192 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.587 0.083 0.290 1.00 0.00 N ATOM 0 H GLN A 571 -11.172 -2.312 2.176 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.826 -1.799 1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.429 -3.242 0.211 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -12.984 -3.436 -0.573 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -11.444 -1.496 -1.387 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.143 -1.143 -1.140 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -9.967 -0.323 -0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.241 0.807 0.920 1.00 0.00 H new ATOM 705 N LYS A 572 -13.114 -4.817 2.380 1.00 0.00 N ATOM 706 CA LYS A 572 -13.697 -6.080 2.799 1.00 0.00 C ATOM 707 C LYS A 572 -14.662 -5.831 3.960 1.00 0.00 C ATOM 708 O LYS A 572 -14.430 -4.950 4.787 1.00 0.00 O ATOM 709 CB LYS A 572 -12.599 -7.096 3.119 1.00 0.00 C ATOM 710 CG LYS A 572 -12.293 -7.974 1.904 1.00 0.00 C ATOM 711 CD LYS A 572 -11.424 -9.170 2.296 1.00 0.00 C ATOM 712 CE LYS A 572 -9.962 -8.753 2.465 1.00 0.00 C ATOM 713 NZ LYS A 572 -9.148 -9.246 1.332 1.00 0.00 N ATOM 0 H LYS A 572 -12.116 -4.724 2.569 1.00 0.00 H new ATOM 0 HA LYS A 572 -14.279 -6.519 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -11.695 -6.573 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -12.910 -7.722 3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -13.225 -8.327 1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -11.783 -7.383 1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -11.792 -9.602 3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -11.499 -9.944 1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -9.892 -7.667 2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -9.570 -9.150 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -8.158 -8.954 1.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -9.201 -10.284 1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -9.512 -8.847 0.443 1.00 0.00 H new