USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=6 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 Set 1.1: A 567 LYS NZ :NH3+ -148:sc= -1.37 (180deg=-3.49!) USER MOD Set 1.2: A 571 GLN : amide:sc= -0.254 K(o=-1.6,f=-5.7!) USER MOD Single : A 530 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 531 THR OG1 : rot 180:sc= 0 USER MOD Single : A 533 GLN : amide:sc= -4.77! K(o=-4.8!,f=-0.42) USER MOD Single : A 535 HIS : no HE2:sc= -2.71! C(o=-2.7!,f=-5.8!) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl 144:sc= -3.91 (180deg=-4.97!) USER MOD Single : A 543 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.92) USER MOD Single : A 546 GLN : amide:sc= -11.3! C(o=-11!,f=-14!) USER MOD Single : A 548 THR OG1 : rot 49:sc= -0.118 USER MOD Single : A 551 GLN : amide:sc= -3.64 K(o=-3.6,f=-0.32) USER MOD Single : A 554 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 559 GLN : amide:sc= -0.253 K(o=-0.25,f=-1.5!) USER MOD Single : A 561 GLN : amide:sc= -2.58 K(o=-2.6,f=-0.54) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 569 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.46) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 5.628 -10.766 -6.753 1.00 0.00 N ATOM 19 CA MET A 530 4.619 -9.746 -6.983 1.00 0.00 C ATOM 20 C MET A 530 5.219 -8.534 -7.700 1.00 0.00 C ATOM 21 O MET A 530 6.038 -7.814 -7.132 1.00 0.00 O ATOM 22 CB MET A 530 4.025 -9.304 -5.644 1.00 0.00 C ATOM 23 CG MET A 530 2.594 -9.819 -5.483 1.00 0.00 C ATOM 24 SD MET A 530 2.593 -11.341 -4.551 1.00 0.00 S ATOM 25 CE MET A 530 0.835 -11.599 -4.379 1.00 0.00 C ATOM 0 HA MET A 530 3.838 -10.169 -7.615 1.00 0.00 H new ATOM 0 HB2 MET A 530 4.643 -9.676 -4.827 1.00 0.00 H new ATOM 0 HB3 MET A 530 4.033 -8.216 -5.580 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.985 -9.071 -4.975 1.00 0.00 H new ATOM 0 HG3 MET A 530 2.145 -9.983 -6.463 1.00 0.00 H new ATOM 0 HE1 MET A 530 0.655 -12.515 -3.817 1.00 0.00 H new ATOM 0 HE2 MET A 530 0.394 -10.755 -3.849 1.00 0.00 H new ATOM 0 HE3 MET A 530 0.381 -11.685 -5.366 1.00 0.00 H new ATOM 35 N THR A 531 4.787 -8.347 -8.939 1.00 0.00 N ATOM 36 CA THR A 531 5.271 -7.235 -9.740 1.00 0.00 C ATOM 37 C THR A 531 5.367 -5.967 -8.889 1.00 0.00 C ATOM 38 O THR A 531 4.793 -5.899 -7.803 1.00 0.00 O ATOM 39 CB THR A 531 4.346 -7.087 -10.949 1.00 0.00 C ATOM 40 OG1 THR A 531 3.080 -6.762 -10.381 1.00 0.00 O ATOM 41 CG2 THR A 531 4.103 -8.416 -11.667 1.00 0.00 C ATOM 0 H THR A 531 4.108 -8.946 -9.407 1.00 0.00 H new ATOM 0 HA THR A 531 6.281 -7.420 -10.106 1.00 0.00 H new ATOM 0 HB THR A 531 4.776 -6.370 -11.649 1.00 0.00 H new ATOM 0 HG1 THR A 531 2.420 -6.647 -11.097 1.00 0.00 H new ATOM 0 HG21 THR A 531 3.440 -8.254 -12.517 1.00 0.00 H new ATOM 0 HG22 THR A 531 5.053 -8.818 -12.019 1.00 0.00 H new ATOM 0 HG23 THR A 531 3.643 -9.123 -10.977 1.00 0.00 H new ATOM 49 N PRO A 532 6.116 -4.969 -9.429 1.00 0.00 N ATOM 50 CA PRO A 532 6.294 -3.706 -8.731 1.00 0.00 C ATOM 51 C PRO A 532 5.029 -2.850 -8.815 1.00 0.00 C ATOM 52 O PRO A 532 4.840 -1.936 -8.013 1.00 0.00 O ATOM 53 CB PRO A 532 7.497 -3.056 -9.396 1.00 0.00 C ATOM 54 CG PRO A 532 7.660 -3.755 -10.736 1.00 0.00 C ATOM 55 CD PRO A 532 6.809 -5.014 -10.712 1.00 0.00 C ATOM 0 HA PRO A 532 6.468 -3.836 -7.663 1.00 0.00 H new ATOM 0 HB2 PRO A 532 7.338 -1.986 -9.530 1.00 0.00 H new ATOM 0 HB3 PRO A 532 8.391 -3.171 -8.784 1.00 0.00 H new ATOM 0 HG2 PRO A 532 7.348 -3.099 -11.549 1.00 0.00 H new ATOM 0 HG3 PRO A 532 8.706 -4.005 -10.911 1.00 0.00 H new ATOM 0 HD2 PRO A 532 6.103 -5.031 -11.543 1.00 0.00 H new ATOM 0 HD3 PRO A 532 7.424 -5.910 -10.798 1.00 0.00 H new ATOM 63 N GLN A 533 4.196 -3.176 -9.791 1.00 0.00 N ATOM 64 CA GLN A 533 2.954 -2.448 -9.990 1.00 0.00 C ATOM 65 C GLN A 533 1.969 -2.760 -8.861 1.00 0.00 C ATOM 66 O GLN A 533 1.259 -1.874 -8.390 1.00 0.00 O ATOM 67 CB GLN A 533 2.342 -2.769 -11.355 1.00 0.00 C ATOM 68 CG GLN A 533 0.868 -2.363 -11.405 1.00 0.00 C ATOM 69 CD GLN A 533 -0.039 -3.594 -11.446 1.00 0.00 C ATOM 70 OE1 GLN A 533 -1.066 -3.618 -12.104 1.00 0.00 O ATOM 71 NE2 GLN A 533 0.397 -4.612 -10.710 1.00 0.00 N ATOM 0 H GLN A 533 4.356 -3.935 -10.453 1.00 0.00 H new ATOM 0 HA GLN A 533 3.175 -1.381 -9.970 1.00 0.00 H new ATOM 0 HB2 GLN A 533 2.893 -2.246 -12.137 1.00 0.00 H new ATOM 0 HB3 GLN A 533 2.436 -3.836 -11.558 1.00 0.00 H new ATOM 0 HG2 GLN A 533 0.624 -1.756 -10.533 1.00 0.00 H new ATOM 0 HG3 GLN A 533 0.687 -1.744 -12.284 1.00 0.00 H new ATOM 0 HE21 GLN A 533 1.266 -4.525 -10.183 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -0.137 -5.480 -10.673 1.00 0.00 H new ATOM 80 N ASP A 534 1.959 -4.023 -8.460 1.00 0.00 N ATOM 81 CA ASP A 534 1.074 -4.463 -7.395 1.00 0.00 C ATOM 82 C ASP A 534 1.440 -3.736 -6.100 1.00 0.00 C ATOM 83 O ASP A 534 0.570 -3.194 -5.420 1.00 0.00 O ATOM 84 CB ASP A 534 1.213 -5.967 -7.149 1.00 0.00 C ATOM 85 CG ASP A 534 0.033 -6.615 -6.422 1.00 0.00 C ATOM 86 OD1 ASP A 534 -0.391 -6.034 -5.400 1.00 0.00 O ATOM 87 OD2 ASP A 534 -0.418 -7.676 -6.905 1.00 0.00 O ATOM 0 H ASP A 534 2.550 -4.755 -8.854 1.00 0.00 H new ATOM 0 HA ASP A 534 0.050 -4.240 -7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 534 1.347 -6.466 -8.109 1.00 0.00 H new ATOM 0 HB3 ASP A 534 2.119 -6.143 -6.569 1.00 0.00 H new ATOM 92 N HIS A 535 2.730 -3.748 -5.797 1.00 0.00 N ATOM 93 CA HIS A 535 3.222 -3.097 -4.595 1.00 0.00 C ATOM 94 C HIS A 535 3.043 -1.583 -4.721 1.00 0.00 C ATOM 95 O HIS A 535 2.939 -0.881 -3.717 1.00 0.00 O ATOM 96 CB HIS A 535 4.671 -3.501 -4.313 1.00 0.00 C ATOM 97 CG HIS A 535 5.681 -2.424 -4.629 1.00 0.00 C ATOM 98 ND1 HIS A 535 5.601 -1.145 -4.107 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.794 -2.450 -5.417 1.00 0.00 C ATOM 100 CE1 HIS A 535 6.624 -0.440 -4.568 1.00 0.00 C ATOM 101 NE2 HIS A 535 7.362 -1.251 -5.380 1.00 0.00 N ATOM 0 H HIS A 535 3.449 -4.198 -6.363 1.00 0.00 H new ATOM 0 HA HIS A 535 2.640 -3.426 -3.735 1.00 0.00 H new ATOM 0 HB2 HIS A 535 4.763 -3.774 -3.262 1.00 0.00 H new ATOM 0 HB3 HIS A 535 4.909 -4.391 -4.896 1.00 0.00 H new ATOM 0 HD1 HIS A 535 4.877 -0.803 -3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.152 -3.302 -5.976 1.00 0.00 H new ATOM 0 HE1 HIS A 535 6.836 0.594 -4.341 1.00 0.00 H new ATOM 109 N GLU A 536 3.012 -1.125 -5.964 1.00 0.00 N ATOM 110 CA GLU A 536 2.847 0.293 -6.235 1.00 0.00 C ATOM 111 C GLU A 536 1.385 0.704 -6.042 1.00 0.00 C ATOM 112 O GLU A 536 1.038 1.872 -6.207 1.00 0.00 O ATOM 113 CB GLU A 536 3.333 0.643 -7.643 1.00 0.00 C ATOM 114 CG GLU A 536 3.455 2.157 -7.820 1.00 0.00 C ATOM 115 CD GLU A 536 4.006 2.505 -9.205 1.00 0.00 C ATOM 116 OE1 GLU A 536 4.985 1.841 -9.609 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.436 3.426 -9.828 1.00 0.00 O ATOM 0 H GLU A 536 3.098 -1.711 -6.795 1.00 0.00 H new ATOM 0 HA GLU A 536 3.458 0.851 -5.526 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.299 0.173 -7.825 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.639 0.242 -8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.478 2.622 -7.686 1.00 0.00 H new ATOM 0 HG3 GLU A 536 4.111 2.565 -7.051 1.00 0.00 H new ATOM 124 N LYS A 537 0.569 -0.280 -5.694 1.00 0.00 N ATOM 125 CA LYS A 537 -0.847 -0.036 -5.476 1.00 0.00 C ATOM 126 C LYS A 537 -1.020 0.916 -4.291 1.00 0.00 C ATOM 127 O LYS A 537 -2.046 1.584 -4.171 1.00 0.00 O ATOM 128 CB LYS A 537 -1.601 -1.358 -5.318 1.00 0.00 C ATOM 129 CG LYS A 537 -1.664 -2.115 -6.646 1.00 0.00 C ATOM 130 CD LYS A 537 -3.019 -1.915 -7.328 1.00 0.00 C ATOM 131 CE LYS A 537 -2.882 -1.039 -8.575 1.00 0.00 C ATOM 132 NZ LYS A 537 -4.025 -1.257 -9.489 1.00 0.00 N ATOM 0 H LYS A 537 0.861 -1.248 -5.558 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.287 0.453 -6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -1.108 -1.975 -4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -2.611 -1.164 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -0.867 -1.769 -7.304 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -1.494 -3.177 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -3.438 -2.883 -7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.717 -1.453 -6.630 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -2.835 0.011 -8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -1.949 -1.270 -9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -3.917 -0.655 -10.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.052 -2.255 -9.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -4.911 -1.014 -9.001 1.00 0.00 H new ATOM 146 N ALA A 538 0.000 0.948 -3.446 1.00 0.00 N ATOM 147 CA ALA A 538 -0.026 1.808 -2.274 1.00 0.00 C ATOM 148 C ALA A 538 0.050 3.270 -2.717 1.00 0.00 C ATOM 149 O ALA A 538 -0.517 4.149 -2.071 1.00 0.00 O ATOM 150 CB ALA A 538 1.118 1.423 -1.333 1.00 0.00 C ATOM 0 H ALA A 538 0.849 0.393 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.958 1.679 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.099 2.068 -0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.001 0.384 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.070 1.543 -1.850 1.00 0.00 H new ATOM 156 N ALA A 539 0.757 3.485 -3.817 1.00 0.00 N ATOM 157 CA ALA A 539 0.915 4.826 -4.355 1.00 0.00 C ATOM 158 C ALA A 539 -0.465 5.428 -4.626 1.00 0.00 C ATOM 159 O ALA A 539 -0.681 6.619 -4.406 1.00 0.00 O ATOM 160 CB ALA A 539 1.785 4.773 -5.612 1.00 0.00 C ATOM 0 H ALA A 539 1.227 2.753 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 539 1.420 5.471 -3.636 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.903 5.779 -6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.764 4.366 -5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.308 4.137 -6.358 1.00 0.00 H new ATOM 166 N LEU A 540 -1.364 4.577 -5.099 1.00 0.00 N ATOM 167 CA LEU A 540 -2.718 5.011 -5.402 1.00 0.00 C ATOM 168 C LEU A 540 -3.446 5.345 -4.099 1.00 0.00 C ATOM 169 O LEU A 540 -4.204 6.311 -4.038 1.00 0.00 O ATOM 170 CB LEU A 540 -3.436 3.965 -6.257 1.00 0.00 C ATOM 171 CG LEU A 540 -4.950 3.863 -6.061 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.633 5.198 -6.365 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.535 2.718 -6.890 1.00 0.00 C ATOM 0 H LEU A 540 -1.182 3.590 -5.280 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.701 5.922 -6.000 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.239 4.185 -7.306 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -2.996 2.990 -6.048 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.144 3.633 -5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.708 5.098 -6.218 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.245 5.966 -5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.433 5.482 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.612 2.668 -6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.331 2.892 -7.946 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.079 1.777 -6.583 1.00 0.00 H new ATOM 185 N ILE A 541 -3.190 4.527 -3.089 1.00 0.00 N ATOM 186 CA ILE A 541 -3.811 4.723 -1.790 1.00 0.00 C ATOM 187 C ILE A 541 -3.046 5.803 -1.022 1.00 0.00 C ATOM 188 O ILE A 541 -3.587 6.417 -0.103 1.00 0.00 O ATOM 189 CB ILE A 541 -3.919 3.394 -1.041 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.383 2.274 -1.974 1.00 0.00 C ATOM 191 CG2 ILE A 541 -4.822 3.528 0.187 1.00 0.00 C ATOM 192 CD1 ILE A 541 -5.826 2.501 -2.428 1.00 0.00 C ATOM 0 H ILE A 541 -2.560 3.726 -3.144 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.835 5.079 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.926 3.123 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -3.728 2.226 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.306 1.314 -1.463 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -4.882 2.569 0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -4.409 4.277 0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -5.820 3.834 -0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -6.131 1.691 -3.090 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -6.482 2.525 -1.558 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -5.895 3.450 -2.960 1.00 0.00 H new ATOM 204 N MET A 542 -1.800 6.000 -1.425 1.00 0.00 N ATOM 205 CA MET A 542 -0.955 6.995 -0.786 1.00 0.00 C ATOM 206 C MET A 542 -1.585 8.387 -0.873 1.00 0.00 C ATOM 207 O MET A 542 -1.424 9.202 0.034 1.00 0.00 O ATOM 208 CB MET A 542 0.416 7.012 -1.464 1.00 0.00 C ATOM 209 CG MET A 542 0.532 8.186 -2.439 1.00 0.00 C ATOM 210 SD MET A 542 1.954 7.965 -3.495 1.00 0.00 S ATOM 211 CE MET A 542 1.249 8.437 -5.066 1.00 0.00 C ATOM 0 H MET A 542 -1.355 5.488 -2.186 1.00 0.00 H new ATOM 0 HA MET A 542 -0.847 6.731 0.266 1.00 0.00 H new ATOM 0 HB2 MET A 542 1.198 7.084 -0.708 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.573 6.075 -1.998 1.00 0.00 H new ATOM 0 HG2 MET A 542 -0.372 8.258 -3.043 1.00 0.00 H new ATOM 0 HG3 MET A 542 0.621 9.121 -1.886 1.00 0.00 H new ATOM 0 HE1 MET A 542 1.998 8.963 -5.658 1.00 0.00 H new ATOM 0 HE2 MET A 542 0.924 7.545 -5.602 1.00 0.00 H new ATOM 0 HE3 MET A 542 0.393 9.091 -4.899 1.00 0.00 H new ATOM 221 N GLN A 543 -2.289 8.615 -1.971 1.00 0.00 N ATOM 222 CA GLN A 543 -2.943 9.894 -2.188 1.00 0.00 C ATOM 223 C GLN A 543 -4.093 10.077 -1.195 1.00 0.00 C ATOM 224 O GLN A 543 -4.209 11.124 -0.560 1.00 0.00 O ATOM 225 CB GLN A 543 -3.439 10.019 -3.630 1.00 0.00 C ATOM 226 CG GLN A 543 -2.265 10.089 -4.609 1.00 0.00 C ATOM 227 CD GLN A 543 -2.610 9.394 -5.928 1.00 0.00 C ATOM 228 OE1 GLN A 543 -2.457 9.943 -7.007 1.00 0.00 O ATOM 229 NE2 GLN A 543 -3.083 8.160 -5.783 1.00 0.00 N ATOM 0 H GLN A 543 -2.421 7.936 -2.720 1.00 0.00 H new ATOM 0 HA GLN A 543 -2.213 10.686 -2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -4.072 9.166 -3.876 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -4.055 10.913 -3.730 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -2.007 11.131 -4.799 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -1.388 9.619 -4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -3.186 7.760 -4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -3.343 7.614 -6.604 1.00 0.00 H new ATOM 238 N VAL A 544 -4.914 9.042 -1.093 1.00 0.00 N ATOM 239 CA VAL A 544 -6.051 9.075 -0.189 1.00 0.00 C ATOM 240 C VAL A 544 -5.551 8.992 1.255 1.00 0.00 C ATOM 241 O VAL A 544 -6.141 9.587 2.155 1.00 0.00 O ATOM 242 CB VAL A 544 -7.036 7.961 -0.545 1.00 0.00 C ATOM 243 CG1 VAL A 544 -8.344 8.115 0.234 1.00 0.00 C ATOM 244 CG2 VAL A 544 -7.297 7.921 -2.052 1.00 0.00 C ATOM 0 H VAL A 544 -4.814 8.175 -1.622 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.594 10.015 -0.292 1.00 0.00 H new ATOM 0 HB VAL A 544 -6.585 7.011 -0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -9.027 7.310 -0.038 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -8.138 8.070 1.303 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.801 9.075 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -8.001 7.120 -2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.716 8.874 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -6.360 7.740 -2.579 1.00 0.00 H new ATOM 254 N LEU A 545 -4.468 8.250 1.431 1.00 0.00 N ATOM 255 CA LEU A 545 -3.882 8.081 2.749 1.00 0.00 C ATOM 256 C LEU A 545 -3.599 9.457 3.357 1.00 0.00 C ATOM 257 O LEU A 545 -4.435 10.006 4.073 1.00 0.00 O ATOM 258 CB LEU A 545 -2.650 7.176 2.677 1.00 0.00 C ATOM 259 CG LEU A 545 -2.036 6.770 4.018 1.00 0.00 C ATOM 260 CD1 LEU A 545 -2.664 5.477 4.539 1.00 0.00 C ATOM 261 CD2 LEU A 545 -0.513 6.667 3.915 1.00 0.00 C ATOM 0 H LEU A 545 -3.981 7.759 0.682 1.00 0.00 H new ATOM 0 HA LEU A 545 -4.582 7.575 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -2.921 6.270 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -1.885 7.683 2.089 1.00 0.00 H new ATOM 0 HG LEU A 545 -2.257 7.551 4.745 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -2.210 5.211 5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -3.736 5.622 4.675 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -2.495 4.675 3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -0.102 6.377 4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -0.249 5.918 3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -0.102 7.633 3.621 1.00 0.00 H new ATOM 273 N GLN A 546 -2.419 9.973 3.048 1.00 0.00 N ATOM 274 CA GLN A 546 -2.016 11.274 3.555 1.00 0.00 C ATOM 275 C GLN A 546 -2.115 12.328 2.450 1.00 0.00 C ATOM 276 O GLN A 546 -2.368 13.500 2.726 1.00 0.00 O ATOM 277 CB GLN A 546 -0.602 11.222 4.138 1.00 0.00 C ATOM 278 CG GLN A 546 -0.241 9.800 4.573 1.00 0.00 C ATOM 279 CD GLN A 546 0.788 9.181 3.625 1.00 0.00 C ATOM 280 OE1 GLN A 546 1.644 8.405 4.017 1.00 0.00 O ATOM 281 NE2 GLN A 546 0.657 9.566 2.359 1.00 0.00 N ATOM 0 H GLN A 546 -1.729 9.514 2.453 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.695 11.555 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.115 11.572 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 546 -0.531 11.896 4.991 1.00 0.00 H new ATOM 0 HG2 GLN A 546 0.158 9.816 5.587 1.00 0.00 H new ATOM 0 HG3 GLN A 546 -1.139 9.183 4.593 1.00 0.00 H new ATOM 0 HE21 GLN A 546 -0.082 10.219 2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 546 1.296 9.208 1.649 1.00 0.00 H new ATOM 290 N LEU A 547 -1.910 11.873 1.223 1.00 0.00 N ATOM 291 CA LEU A 547 -1.973 12.762 0.075 1.00 0.00 C ATOM 292 C LEU A 547 -0.568 13.280 -0.241 1.00 0.00 C ATOM 293 O LEU A 547 -0.415 14.342 -0.843 1.00 0.00 O ATOM 294 CB LEU A 547 -2.998 13.873 0.313 1.00 0.00 C ATOM 295 CG LEU A 547 -3.691 14.424 -0.934 1.00 0.00 C ATOM 296 CD1 LEU A 547 -4.989 15.146 -0.567 1.00 0.00 C ATOM 297 CD2 LEU A 547 -2.745 15.319 -1.737 1.00 0.00 C ATOM 0 H LEU A 547 -1.700 10.900 0.998 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.321 12.222 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -3.762 13.496 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.499 14.698 0.821 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.960 13.584 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -5.461 15.528 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -5.665 14.450 -0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -4.767 15.976 0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -3.263 15.698 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -2.423 16.156 -1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -1.874 14.742 -2.048 1.00 0.00 H new ATOM 309 N THR A 548 0.422 12.506 0.179 1.00 0.00 N ATOM 310 CA THR A 548 1.808 12.873 -0.052 1.00 0.00 C ATOM 311 C THR A 548 2.654 11.625 -0.313 1.00 0.00 C ATOM 312 O THR A 548 2.974 10.882 0.614 1.00 0.00 O ATOM 313 CB THR A 548 2.287 13.691 1.149 1.00 0.00 C ATOM 314 OG1 THR A 548 1.703 13.035 2.271 1.00 0.00 O ATOM 315 CG2 THR A 548 1.681 15.095 1.180 1.00 0.00 C ATOM 0 H THR A 548 0.291 11.626 0.678 1.00 0.00 H new ATOM 0 HA THR A 548 1.910 13.489 -0.945 1.00 0.00 H new ATOM 0 HB THR A 548 3.374 13.766 1.127 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.865 12.071 2.207 1.00 0.00 H new ATOM 0 HG21 THR A 548 2.054 15.633 2.052 1.00 0.00 H new ATOM 0 HG22 THR A 548 1.962 15.633 0.274 1.00 0.00 H new ATOM 0 HG23 THR A 548 0.595 15.021 1.236 1.00 0.00 H new ATOM 323 N ALA A 549 2.992 11.432 -1.580 1.00 0.00 N ATOM 324 CA ALA A 549 3.794 10.287 -1.974 1.00 0.00 C ATOM 325 C ALA A 549 5.166 10.375 -1.303 1.00 0.00 C ATOM 326 O ALA A 549 5.900 9.389 -1.250 1.00 0.00 O ATOM 327 CB ALA A 549 3.894 10.235 -3.500 1.00 0.00 C ATOM 0 H ALA A 549 2.725 12.050 -2.346 1.00 0.00 H new ATOM 0 HA ALA A 549 3.325 9.359 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 549 4.496 9.376 -3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.895 10.143 -3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 549 4.362 11.149 -3.865 1.00 0.00 H new ATOM 333 N ASP A 550 5.471 11.564 -0.805 1.00 0.00 N ATOM 334 CA ASP A 550 6.741 11.793 -0.139 1.00 0.00 C ATOM 335 C ASP A 550 6.788 10.979 1.155 1.00 0.00 C ATOM 336 O ASP A 550 7.810 10.373 1.475 1.00 0.00 O ATOM 337 CB ASP A 550 6.914 13.269 0.225 1.00 0.00 C ATOM 338 CG ASP A 550 8.240 13.893 -0.215 1.00 0.00 C ATOM 339 OD1 ASP A 550 9.018 13.168 -0.871 1.00 0.00 O ATOM 340 OD2 ASP A 550 8.444 15.082 0.113 1.00 0.00 O ATOM 0 H ASP A 550 4.860 12.379 -0.850 1.00 0.00 H new ATOM 0 HA ASP A 550 7.537 11.494 -0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 550 6.097 13.836 -0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 550 6.821 13.374 1.306 1.00 0.00 H new ATOM 345 N GLN A 551 5.669 10.990 1.865 1.00 0.00 N ATOM 346 CA GLN A 551 5.569 10.259 3.117 1.00 0.00 C ATOM 347 C GLN A 551 5.674 8.754 2.863 1.00 0.00 C ATOM 348 O GLN A 551 6.393 8.050 3.570 1.00 0.00 O ATOM 349 CB GLN A 551 4.271 10.603 3.850 1.00 0.00 C ATOM 350 CG GLN A 551 4.290 12.048 4.350 1.00 0.00 C ATOM 351 CD GLN A 551 3.235 12.266 5.437 1.00 0.00 C ATOM 352 OE1 GLN A 551 3.433 12.998 6.393 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.106 11.592 5.237 1.00 0.00 N ATOM 0 H GLN A 551 4.824 11.494 1.597 1.00 0.00 H new ATOM 0 HA GLN A 551 6.399 10.558 3.757 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.422 10.457 3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.134 9.925 4.692 1.00 0.00 H new ATOM 0 HG2 GLN A 551 5.278 12.287 4.744 1.00 0.00 H new ATOM 0 HG3 GLN A 551 4.105 12.727 3.518 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.006 10.996 4.415 1.00 0.00 H new ATOM 0 HE22 GLN A 551 1.340 11.671 5.906 1.00 0.00 H new ATOM 362 N ILE A 552 4.945 8.305 1.851 1.00 0.00 N ATOM 363 CA ILE A 552 4.947 6.896 1.495 1.00 0.00 C ATOM 364 C ILE A 552 6.259 6.555 0.785 1.00 0.00 C ATOM 365 O ILE A 552 6.706 5.410 0.815 1.00 0.00 O ATOM 366 CB ILE A 552 3.699 6.547 0.682 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.439 6.640 1.545 1.00 0.00 C ATOM 368 CG2 ILE A 552 3.841 5.175 0.021 1.00 0.00 C ATOM 369 CD1 ILE A 552 1.698 5.302 1.579 1.00 0.00 C ATOM 0 H ILE A 552 4.349 8.892 1.267 1.00 0.00 H new ATOM 0 HA ILE A 552 4.899 6.277 2.391 1.00 0.00 H new ATOM 0 HB ILE A 552 3.596 7.280 -0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.709 6.936 2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.781 7.415 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 552 2.940 4.952 -0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 552 4.703 5.180 -0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 552 3.982 4.414 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 552 0.806 5.395 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 552 1.408 5.021 0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 552 2.351 4.535 1.996 1.00 0.00 H new ATOM 381 N ALA A 553 6.839 7.571 0.164 1.00 0.00 N ATOM 382 CA ALA A 553 8.091 7.394 -0.553 1.00 0.00 C ATOM 383 C ALA A 553 9.170 6.922 0.423 1.00 0.00 C ATOM 384 O ALA A 553 10.163 6.322 0.014 1.00 0.00 O ATOM 385 CB ALA A 553 8.469 8.701 -1.252 1.00 0.00 C ATOM 0 H ALA A 553 6.465 8.520 0.142 1.00 0.00 H new ATOM 0 HA ALA A 553 7.987 6.631 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.408 8.568 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 553 7.684 8.977 -1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.585 9.490 -0.509 1.00 0.00 H new ATOM 391 N MET A 554 8.938 7.209 1.696 1.00 0.00 N ATOM 392 CA MET A 554 9.878 6.821 2.734 1.00 0.00 C ATOM 393 C MET A 554 9.723 5.341 3.088 1.00 0.00 C ATOM 394 O MET A 554 10.557 4.778 3.797 1.00 0.00 O ATOM 395 CB MET A 554 9.640 7.673 3.982 1.00 0.00 C ATOM 396 CG MET A 554 10.129 9.107 3.769 1.00 0.00 C ATOM 397 SD MET A 554 11.462 9.472 4.899 1.00 0.00 S ATOM 398 CE MET A 554 12.291 10.767 3.993 1.00 0.00 C ATOM 0 H MET A 554 8.113 7.706 2.032 1.00 0.00 H new ATOM 0 HA MET A 554 10.890 6.982 2.361 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.577 7.680 4.225 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.159 7.231 4.833 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.467 9.236 2.741 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.308 9.807 3.924 1.00 0.00 H new ATOM 0 HE1 MET A 554 13.155 11.113 4.561 1.00 0.00 H new ATOM 0 HE2 MET A 554 12.621 10.382 3.028 1.00 0.00 H new ATOM 0 HE3 MET A 554 11.604 11.598 3.836 1.00 0.00 H new ATOM 408 N LEU A 555 8.651 4.752 2.579 1.00 0.00 N ATOM 409 CA LEU A 555 8.377 3.348 2.832 1.00 0.00 C ATOM 410 C LEU A 555 9.292 2.488 1.959 1.00 0.00 C ATOM 411 O LEU A 555 9.529 2.811 0.796 1.00 0.00 O ATOM 412 CB LEU A 555 6.888 3.051 2.643 1.00 0.00 C ATOM 413 CG LEU A 555 5.943 3.676 3.672 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.541 3.073 3.565 1.00 0.00 C ATOM 415 CD2 LEU A 555 6.514 3.554 5.086 1.00 0.00 C ATOM 0 H LEU A 555 7.962 5.222 1.992 1.00 0.00 H new ATOM 0 HA LEU A 555 8.599 3.097 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.592 3.395 1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.748 1.970 2.660 1.00 0.00 H new ATOM 0 HG LEU A 555 5.853 4.740 3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 555 3.889 3.534 4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.142 3.256 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.592 1.999 3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 555 5.823 4.006 5.798 1.00 0.00 H new ATOM 0 HD22 LEU A 555 6.652 2.501 5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.474 4.068 5.136 1.00 0.00 H new ATOM 427 N PRO A 556 9.794 1.381 2.568 1.00 0.00 N ATOM 428 CA PRO A 556 10.677 0.472 1.858 1.00 0.00 C ATOM 429 C PRO A 556 9.895 -0.388 0.863 1.00 0.00 C ATOM 430 O PRO A 556 8.668 -0.327 0.815 1.00 0.00 O ATOM 431 CB PRO A 556 11.356 -0.347 2.945 1.00 0.00 C ATOM 432 CG PRO A 556 10.491 -0.190 4.185 1.00 0.00 C ATOM 433 CD PRO A 556 9.535 0.966 3.943 1.00 0.00 C ATOM 0 HA PRO A 556 11.416 0.994 1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 556 11.435 -1.394 2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 556 12.370 0.010 3.128 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.938 -1.108 4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 556 11.111 0.004 5.061 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.498 0.656 4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.715 1.782 4.643 1.00 0.00 H new ATOM 441 N PRO A 557 10.658 -1.190 0.072 1.00 0.00 N ATOM 442 CA PRO A 557 10.049 -2.061 -0.919 1.00 0.00 C ATOM 443 C PRO A 557 9.399 -3.276 -0.255 1.00 0.00 C ATOM 444 O PRO A 557 10.032 -3.965 0.543 1.00 0.00 O ATOM 445 CB PRO A 557 11.181 -2.434 -1.862 1.00 0.00 C ATOM 446 CG PRO A 557 12.467 -2.140 -1.107 1.00 0.00 C ATOM 447 CD PRO A 557 12.114 -1.288 0.101 1.00 0.00 C ATOM 0 HA PRO A 557 9.238 -1.578 -1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 557 11.125 -3.486 -2.143 1.00 0.00 H new ATOM 0 HB3 PRO A 557 11.128 -1.855 -2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 557 12.946 -3.067 -0.793 1.00 0.00 H new ATOM 0 HG3 PRO A 557 13.176 -1.617 -1.749 1.00 0.00 H new ATOM 0 HD2 PRO A 557 12.462 -1.749 1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 557 12.579 -0.304 0.041 1.00 0.00 H new ATOM 455 N GLU A 558 8.142 -3.502 -0.610 1.00 0.00 N ATOM 456 CA GLU A 558 7.399 -4.622 -0.059 1.00 0.00 C ATOM 457 C GLU A 558 6.558 -4.165 1.135 1.00 0.00 C ATOM 458 O GLU A 558 5.569 -4.807 1.485 1.00 0.00 O ATOM 459 CB GLU A 558 8.338 -5.763 0.336 1.00 0.00 C ATOM 460 CG GLU A 558 7.611 -7.108 0.305 1.00 0.00 C ATOM 461 CD GLU A 558 8.177 -8.012 -0.792 1.00 0.00 C ATOM 462 OE1 GLU A 558 9.204 -8.667 -0.514 1.00 0.00 O ATOM 463 OE2 GLU A 558 7.568 -8.028 -1.884 1.00 0.00 O ATOM 0 H GLU A 558 7.620 -2.928 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 558 6.726 -5.000 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 558 9.189 -5.790 -0.344 1.00 0.00 H new ATOM 0 HB3 GLU A 558 8.734 -5.583 1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 558 7.708 -7.600 1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 558 6.547 -6.946 0.135 1.00 0.00 H new ATOM 470 N GLN A 559 6.983 -3.059 1.729 1.00 0.00 N ATOM 471 CA GLN A 559 6.282 -2.509 2.876 1.00 0.00 C ATOM 472 C GLN A 559 5.124 -1.622 2.416 1.00 0.00 C ATOM 473 O GLN A 559 4.107 -1.517 3.101 1.00 0.00 O ATOM 474 CB GLN A 559 7.240 -1.733 3.783 1.00 0.00 C ATOM 475 CG GLN A 559 7.612 -2.555 5.019 1.00 0.00 C ATOM 476 CD GLN A 559 7.244 -1.809 6.304 1.00 0.00 C ATOM 477 OE1 GLN A 559 6.337 -0.994 6.341 1.00 0.00 O ATOM 478 NE2 GLN A 559 7.996 -2.134 7.351 1.00 0.00 N ATOM 0 H GLN A 559 7.804 -2.529 1.437 1.00 0.00 H new ATOM 0 HA GLN A 559 5.872 -3.335 3.457 1.00 0.00 H new ATOM 0 HB2 GLN A 559 8.142 -1.475 3.229 1.00 0.00 H new ATOM 0 HB3 GLN A 559 6.776 -0.796 4.091 1.00 0.00 H new ATOM 0 HG2 GLN A 559 7.096 -3.515 4.991 1.00 0.00 H new ATOM 0 HG3 GLN A 559 8.681 -2.767 5.011 1.00 0.00 H new ATOM 0 HE21 GLN A 559 8.739 -2.825 7.250 1.00 0.00 H new ATOM 0 HE22 GLN A 559 7.830 -1.692 8.255 1.00 0.00 H new ATOM 487 N ARG A 560 5.315 -1.007 1.258 1.00 0.00 N ATOM 488 CA ARG A 560 4.299 -0.133 0.698 1.00 0.00 C ATOM 489 C ARG A 560 3.006 -0.913 0.450 1.00 0.00 C ATOM 490 O ARG A 560 1.954 -0.564 0.984 1.00 0.00 O ATOM 491 CB ARG A 560 4.771 0.489 -0.618 1.00 0.00 C ATOM 492 CG ARG A 560 6.034 1.325 -0.406 1.00 0.00 C ATOM 493 CD ARG A 560 5.908 2.690 -1.087 1.00 0.00 C ATOM 494 NE ARG A 560 5.329 2.530 -2.439 1.00 0.00 N ATOM 495 CZ ARG A 560 5.192 3.529 -3.321 1.00 0.00 C ATOM 496 NH1 ARG A 560 5.591 4.767 -2.999 1.00 0.00 N ATOM 497 NH2 ARG A 560 4.655 3.291 -4.526 1.00 0.00 N ATOM 0 H ARG A 560 6.159 -1.097 0.692 1.00 0.00 H new ATOM 0 HA ARG A 560 4.115 0.664 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 560 4.969 -0.298 -1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 560 3.981 1.115 -1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 560 6.209 1.462 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 560 6.898 0.793 -0.805 1.00 0.00 H new ATOM 0 HD2 ARG A 560 5.278 3.347 -0.488 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.888 3.163 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 560 5.014 1.600 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.999 4.949 -2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 560 5.487 5.527 -3.671 1.00 0.00 H new ATOM 0 HH21 ARG A 560 4.351 2.349 -4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 560 4.551 4.052 -5.197 1.00 0.00 H new ATOM 511 N GLN A 561 3.127 -1.955 -0.360 1.00 0.00 N ATOM 512 CA GLN A 561 1.981 -2.787 -0.685 1.00 0.00 C ATOM 513 C GLN A 561 1.097 -2.978 0.549 1.00 0.00 C ATOM 514 O GLN A 561 -0.114 -3.156 0.428 1.00 0.00 O ATOM 515 CB GLN A 561 2.426 -4.135 -1.255 1.00 0.00 C ATOM 516 CG GLN A 561 1.261 -4.854 -1.938 1.00 0.00 C ATOM 517 CD GLN A 561 1.125 -6.288 -1.424 1.00 0.00 C ATOM 518 OE1 GLN A 561 1.168 -7.250 -2.174 1.00 0.00 O ATOM 519 NE2 GLN A 561 0.959 -6.378 -0.108 1.00 0.00 N ATOM 0 H GLN A 561 4.001 -2.242 -0.801 1.00 0.00 H new ATOM 0 HA GLN A 561 1.395 -2.281 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.233 -3.982 -1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 561 2.824 -4.759 -0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.335 -4.309 -1.755 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.417 -4.864 -3.017 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.932 -5.532 0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 561 0.858 -7.293 0.332 1.00 0.00 H new ATOM 528 N SER A 562 1.737 -2.936 1.708 1.00 0.00 N ATOM 529 CA SER A 562 1.024 -3.103 2.963 1.00 0.00 C ATOM 530 C SER A 562 -0.263 -2.275 2.948 1.00 0.00 C ATOM 531 O SER A 562 -1.286 -2.702 3.480 1.00 0.00 O ATOM 532 CB SER A 562 1.900 -2.702 4.152 1.00 0.00 C ATOM 533 OG SER A 562 1.377 -3.183 5.387 1.00 0.00 O ATOM 0 H SER A 562 2.742 -2.789 1.805 1.00 0.00 H new ATOM 0 HA SER A 562 0.769 -4.157 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 562 2.907 -3.093 4.008 1.00 0.00 H new ATOM 0 HB3 SER A 562 1.982 -1.616 4.192 1.00 0.00 H new ATOM 0 HG SER A 562 1.965 -2.908 6.121 1.00 0.00 H new ATOM 539 N ILE A 563 -0.169 -1.105 2.332 1.00 0.00 N ATOM 540 CA ILE A 563 -1.312 -0.214 2.241 1.00 0.00 C ATOM 541 C ILE A 563 -2.430 -0.904 1.457 1.00 0.00 C ATOM 542 O ILE A 563 -3.602 -0.792 1.812 1.00 0.00 O ATOM 543 CB ILE A 563 -0.893 1.136 1.656 1.00 0.00 C ATOM 544 CG1 ILE A 563 0.085 1.857 2.585 1.00 0.00 C ATOM 545 CG2 ILE A 563 -2.116 1.997 1.333 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.662 2.681 3.636 1.00 0.00 C ATOM 0 H ILE A 563 0.681 -0.754 1.891 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.706 0.003 3.234 1.00 0.00 H new ATOM 0 HB ILE A 563 -0.370 0.953 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 563 0.727 1.128 3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 563 0.734 2.509 2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.790 2.951 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -2.743 1.481 0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.688 2.174 2.244 1.00 0.00 H new ATOM 0 HD11 ILE A 563 0.057 3.183 4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 563 -1.285 3.425 3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.291 2.022 4.235 1.00 0.00 H new ATOM 558 N LEU A 564 -2.028 -1.602 0.405 1.00 0.00 N ATOM 559 CA LEU A 564 -2.981 -2.310 -0.432 1.00 0.00 C ATOM 560 C LEU A 564 -3.679 -3.389 0.397 1.00 0.00 C ATOM 561 O LEU A 564 -4.879 -3.615 0.246 1.00 0.00 O ATOM 562 CB LEU A 564 -2.294 -2.849 -1.689 1.00 0.00 C ATOM 563 CG LEU A 564 -3.072 -3.902 -2.480 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.659 -3.897 -3.953 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.921 -5.286 -1.846 1.00 0.00 C ATOM 0 H LEU A 564 -1.055 -1.692 0.113 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.755 -1.629 -0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -2.082 -2.010 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -1.334 -3.277 -1.399 1.00 0.00 H new ATOM 0 HG LEU A 564 -4.131 -3.645 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -3.227 -4.655 -4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.861 -2.916 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.594 -4.116 -4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.484 -6.016 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.868 -5.567 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.304 -5.262 -0.826 1.00 0.00 H new ATOM 577 N ILE A 565 -2.899 -4.027 1.257 1.00 0.00 N ATOM 578 CA ILE A 565 -3.427 -5.077 2.111 1.00 0.00 C ATOM 579 C ILE A 565 -4.445 -4.475 3.082 1.00 0.00 C ATOM 580 O ILE A 565 -5.536 -5.015 3.257 1.00 0.00 O ATOM 581 CB ILE A 565 -2.288 -5.830 2.802 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.261 -6.326 1.783 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.830 -6.967 3.670 1.00 0.00 C ATOM 584 CD1 ILE A 565 -1.831 -7.468 0.940 1.00 0.00 C ATOM 0 H ILE A 565 -1.905 -3.837 1.381 1.00 0.00 H new ATOM 0 HA ILE A 565 -3.955 -5.822 1.516 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.773 -5.136 3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -0.962 -5.504 1.133 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -0.364 -6.665 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.000 -7.486 4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.492 -6.558 4.433 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.385 -7.668 3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 565 -1.080 -7.802 0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 565 -2.106 -8.298 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -2.714 -7.119 0.404 1.00 0.00 H new ATOM 596 N LEU A 566 -4.052 -3.364 3.687 1.00 0.00 N ATOM 597 CA LEU A 566 -4.916 -2.683 4.636 1.00 0.00 C ATOM 598 C LEU A 566 -6.134 -2.124 3.899 1.00 0.00 C ATOM 599 O LEU A 566 -7.236 -2.095 4.445 1.00 0.00 O ATOM 600 CB LEU A 566 -4.130 -1.626 5.414 1.00 0.00 C ATOM 601 CG LEU A 566 -4.232 -1.701 6.939 1.00 0.00 C ATOM 602 CD1 LEU A 566 -3.176 -0.815 7.603 1.00 0.00 C ATOM 603 CD2 LEU A 566 -5.647 -1.359 7.410 1.00 0.00 C ATOM 0 H LEU A 566 -3.147 -2.918 3.538 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.288 -3.384 5.383 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -3.079 -1.706 5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.471 -0.641 5.095 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.030 -2.727 7.246 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -3.270 -0.886 8.687 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -2.182 -1.146 7.303 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -3.322 0.220 7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -5.693 -1.420 8.497 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -5.902 -0.348 7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -6.355 -2.065 6.977 1.00 0.00 H new ATOM 615 N LYS A 567 -5.896 -1.693 2.669 1.00 0.00 N ATOM 616 CA LYS A 567 -6.960 -1.136 1.851 1.00 0.00 C ATOM 617 C LYS A 567 -8.034 -2.202 1.625 1.00 0.00 C ATOM 618 O LYS A 567 -9.224 -1.893 1.593 1.00 0.00 O ATOM 619 CB LYS A 567 -6.391 -0.552 0.556 1.00 0.00 C ATOM 620 CG LYS A 567 -6.538 0.971 0.531 1.00 0.00 C ATOM 621 CD LYS A 567 -7.952 1.379 0.114 1.00 0.00 C ATOM 622 CE LYS A 567 -8.741 1.922 1.308 1.00 0.00 C ATOM 623 NZ LYS A 567 -10.195 1.829 1.053 1.00 0.00 N ATOM 0 H LYS A 567 -4.981 -1.718 2.219 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.440 -0.303 2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.339 -0.821 0.463 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.908 -0.985 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -6.314 1.378 1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -5.813 1.398 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.900 2.137 -0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.472 0.520 -0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -8.486 1.359 2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -8.464 2.960 1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -10.682 2.616 1.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -10.372 1.879 0.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.555 0.926 1.423 1.00 0.00 H new ATOM 637 N GLU A 568 -7.575 -3.436 1.472 1.00 0.00 N ATOM 638 CA GLU A 568 -8.482 -4.549 1.250 1.00 0.00 C ATOM 639 C GLU A 568 -9.417 -4.721 2.449 1.00 0.00 C ATOM 640 O GLU A 568 -10.587 -5.061 2.284 1.00 0.00 O ATOM 641 CB GLU A 568 -7.708 -5.839 0.969 1.00 0.00 C ATOM 642 CG GLU A 568 -7.827 -6.241 -0.502 1.00 0.00 C ATOM 643 CD GLU A 568 -9.000 -7.200 -0.715 1.00 0.00 C ATOM 644 OE1 GLU A 568 -8.787 -8.413 -0.503 1.00 0.00 O ATOM 645 OE2 GLU A 568 -10.083 -6.699 -1.086 1.00 0.00 O ATOM 0 H GLU A 568 -6.587 -3.689 1.497 1.00 0.00 H new ATOM 0 HA GLU A 568 -9.088 -4.328 0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.658 -5.701 1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -8.090 -6.641 1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.964 -5.351 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -6.901 -6.714 -0.829 1.00 0.00 H new ATOM 652 N GLN A 569 -8.865 -4.477 3.628 1.00 0.00 N ATOM 653 CA GLN A 569 -9.634 -4.599 4.855 1.00 0.00 C ATOM 654 C GLN A 569 -10.721 -3.524 4.909 1.00 0.00 C ATOM 655 O GLN A 569 -11.845 -3.794 5.330 1.00 0.00 O ATOM 656 CB GLN A 569 -8.725 -4.522 6.083 1.00 0.00 C ATOM 657 CG GLN A 569 -8.199 -5.908 6.463 1.00 0.00 C ATOM 658 CD GLN A 569 -6.672 -5.906 6.561 1.00 0.00 C ATOM 659 OE1 GLN A 569 -6.062 -5.026 7.145 1.00 0.00 O ATOM 660 NE2 GLN A 569 -6.090 -6.939 5.958 1.00 0.00 N ATOM 0 H GLN A 569 -7.894 -4.195 3.760 1.00 0.00 H new ATOM 0 HA GLN A 569 -10.116 -5.577 4.862 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.888 -3.855 5.879 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -9.276 -4.095 6.921 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -8.628 -6.215 7.417 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -8.519 -6.639 5.720 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -6.660 -7.642 5.487 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -5.074 -7.029 5.967 1.00 0.00 H new ATOM 669 N ILE A 570 -10.348 -2.328 4.478 1.00 0.00 N ATOM 670 CA ILE A 570 -11.278 -1.211 4.472 1.00 0.00 C ATOM 671 C ILE A 570 -12.481 -1.559 3.593 1.00 0.00 C ATOM 672 O ILE A 570 -13.613 -1.203 3.915 1.00 0.00 O ATOM 673 CB ILE A 570 -10.564 0.077 4.057 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.606 0.550 5.152 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.572 1.161 3.669 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.584 1.543 4.594 1.00 0.00 C ATOM 0 H ILE A 570 -9.415 -2.108 4.130 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.660 -1.027 5.476 1.00 0.00 H new ATOM 0 HB ILE A 570 -9.962 -0.135 3.173 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -10.171 1.018 5.958 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -9.088 -0.307 5.583 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.039 2.066 3.378 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.178 0.812 2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.218 1.378 4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.915 1.864 5.392 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.004 1.064 3.805 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.104 2.410 4.186 1.00 0.00 H new ATOM 688 N GLN A 571 -12.194 -2.250 2.499 1.00 0.00 N ATOM 689 CA GLN A 571 -13.238 -2.649 1.571 1.00 0.00 C ATOM 690 C GLN A 571 -14.183 -3.653 2.235 1.00 0.00 C ATOM 691 O GLN A 571 -15.389 -3.630 1.992 1.00 0.00 O ATOM 692 CB GLN A 571 -12.639 -3.227 0.287 1.00 0.00 C ATOM 693 CG GLN A 571 -12.789 -2.246 -0.878 1.00 0.00 C ATOM 694 CD GLN A 571 -11.917 -1.007 -0.666 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.304 -0.048 -0.018 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.723 -1.079 -1.246 1.00 0.00 N ATOM 0 H GLN A 571 -11.253 -2.543 2.235 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.813 -1.764 1.299 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.584 -3.453 0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -13.134 -4.167 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -12.509 -2.737 -1.810 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.833 -1.948 -0.975 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.462 -1.912 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.068 -0.302 -1.163 1.00 0.00 H new ATOM 705 N LYS A 572 -13.600 -4.510 3.060 1.00 0.00 N ATOM 706 CA LYS A 572 -14.375 -5.519 3.761 1.00 0.00 C ATOM 707 C LYS A 572 -14.989 -6.482 2.743 1.00 0.00 C ATOM 708 O LYS A 572 -16.180 -6.401 2.447 1.00 0.00 O ATOM 709 CB LYS A 572 -15.403 -4.861 4.683 1.00 0.00 C ATOM 710 CG LYS A 572 -14.882 -4.784 6.120 1.00 0.00 C ATOM 711 CD LYS A 572 -15.599 -3.683 6.905 1.00 0.00 C ATOM 712 CE LYS A 572 -14.817 -3.312 8.166 1.00 0.00 C ATOM 713 NZ LYS A 572 -15.532 -3.778 9.375 1.00 0.00 N ATOM 0 H LYS A 572 -12.600 -4.526 3.259 1.00 0.00 H new ATOM 0 HA LYS A 572 -13.731 -6.110 4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -15.632 -3.859 4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -16.333 -5.428 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -15.029 -5.744 6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -13.809 -4.590 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -15.720 -2.802 6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -16.599 -4.019 7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -13.823 -3.758 8.129 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -14.680 -2.232 8.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -14.988 -3.518 10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -16.471 -3.332 9.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -15.641 -4.812 9.337 1.00 0.00 H new