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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 571 GLN : amide:sc= -0.967 K(o=-0.97,f=-1.9!) USER MOD Set 2.1: A 546 GLN : amide:sc= -13.5! C(o=-14!,f=-5.9!) USER MOD Set 2.2: A 548 THR OG1 : rot 180:sc= -0.565! USER MOD Single : A 530 MET CE :methyl -163:sc=-0.00403 (180deg=-0.0584) USER MOD Single : A 531 THR OG1 : rot 180:sc= -0.432 USER MOD Single : A 533 GLN : amide:sc= -6.58! C(o=-6.6!,f=-12!) USER MOD Single : A 535 HIS : no HD1:sc= -0.691 K(o=-0.69,f=-1.2) USER MOD Single : A 537 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 MET CE :methyl -135:sc= -7.77! (180deg=-12.3!) USER MOD Single : A 543 GLN : amide:sc= -5.01! K(o=-5!,f=-1.5) USER MOD Single : A 551 GLN : amide:sc= -9.04! C(o=-9!,f=-6.2!) USER MOD Single : A 554 MET CE :methyl -149:sc= -0.105 (180deg=-0.612) USER MOD Single : A 559 GLN : amide:sc= -0.295 K(o=-0.29,f=-2.7!) USER MOD Single : A 561 GLN : amide:sc= -2.54! K(o=-2.5!,f=-0.5) USER MOD Single : A 562 SER OG : rot 180:sc= 0 USER MOD Single : A 569 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.014) USER MOD Single : A 572 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 530 4.180 -11.449 -7.358 1.00 0.00 N ATOM 19 CA MET A 530 3.374 -10.353 -7.868 1.00 0.00 C ATOM 20 C MET A 530 4.214 -9.412 -8.736 1.00 0.00 C ATOM 21 O MET A 530 5.442 -9.472 -8.713 1.00 0.00 O ATOM 22 CB MET A 530 2.777 -9.570 -6.697 1.00 0.00 C ATOM 23 CG MET A 530 1.276 -9.837 -6.568 1.00 0.00 C ATOM 24 SD MET A 530 0.451 -9.443 -8.102 1.00 0.00 S ATOM 25 CE MET A 530 -0.245 -11.038 -8.499 1.00 0.00 C ATOM 0 HA MET A 530 2.576 -10.769 -8.483 1.00 0.00 H new ATOM 0 HB2 MET A 530 3.281 -9.851 -5.772 1.00 0.00 H new ATOM 0 HB3 MET A 530 2.949 -8.504 -6.842 1.00 0.00 H new ATOM 0 HG2 MET A 530 1.105 -10.883 -6.312 1.00 0.00 H new ATOM 0 HG3 MET A 530 0.860 -9.238 -5.758 1.00 0.00 H new ATOM 0 HE1 MET A 530 -0.531 -11.059 -9.551 1.00 0.00 H new ATOM 0 HE2 MET A 530 0.495 -11.815 -8.309 1.00 0.00 H new ATOM 0 HE3 MET A 530 -1.125 -11.215 -7.880 1.00 0.00 H new ATOM 35 N THR A 531 3.517 -8.566 -9.480 1.00 0.00 N ATOM 36 CA THR A 531 4.183 -7.614 -10.353 1.00 0.00 C ATOM 37 C THR A 531 4.436 -6.299 -9.614 1.00 0.00 C ATOM 38 O THR A 531 4.229 -6.213 -8.405 1.00 0.00 O ATOM 39 CB THR A 531 3.328 -7.449 -11.611 1.00 0.00 C ATOM 40 OG1 THR A 531 2.522 -6.306 -11.336 1.00 0.00 O ATOM 41 CG2 THR A 531 2.317 -8.584 -11.786 1.00 0.00 C ATOM 0 H THR A 531 2.498 -8.520 -9.496 1.00 0.00 H new ATOM 0 HA THR A 531 5.166 -7.975 -10.655 1.00 0.00 H new ATOM 0 HB THR A 531 3.976 -7.403 -12.486 1.00 0.00 H new ATOM 0 HG1 THR A 531 1.937 -6.126 -12.102 1.00 0.00 H new ATOM 0 HG21 THR A 531 1.737 -8.418 -12.694 1.00 0.00 H new ATOM 0 HG22 THR A 531 2.846 -9.534 -11.863 1.00 0.00 H new ATOM 0 HG23 THR A 531 1.647 -8.610 -10.927 1.00 0.00 H new ATOM 49 N PRO A 532 4.893 -5.281 -10.392 1.00 0.00 N ATOM 50 CA PRO A 532 5.177 -3.975 -9.824 1.00 0.00 C ATOM 51 C PRO A 532 3.884 -3.213 -9.526 1.00 0.00 C ATOM 52 O PRO A 532 3.893 -2.234 -8.782 1.00 0.00 O ATOM 53 CB PRO A 532 6.053 -3.280 -10.854 1.00 0.00 C ATOM 54 CG PRO A 532 5.844 -4.036 -12.156 1.00 0.00 C ATOM 55 CD PRO A 532 5.150 -5.348 -11.827 1.00 0.00 C ATOM 0 HA PRO A 532 5.688 -4.036 -8.863 1.00 0.00 H new ATOM 0 HB2 PRO A 532 5.773 -2.232 -10.961 1.00 0.00 H new ATOM 0 HB3 PRO A 532 7.101 -3.301 -10.554 1.00 0.00 H new ATOM 0 HG2 PRO A 532 5.240 -3.447 -12.846 1.00 0.00 H new ATOM 0 HG3 PRO A 532 6.799 -4.222 -12.647 1.00 0.00 H new ATOM 0 HD2 PRO A 532 4.224 -5.458 -12.391 1.00 0.00 H new ATOM 0 HD3 PRO A 532 5.779 -6.202 -12.077 1.00 0.00 H new ATOM 63 N GLN A 533 2.803 -3.691 -10.124 1.00 0.00 N ATOM 64 CA GLN A 533 1.504 -3.068 -9.933 1.00 0.00 C ATOM 65 C GLN A 533 0.999 -3.319 -8.510 1.00 0.00 C ATOM 66 O GLN A 533 0.518 -2.401 -7.847 1.00 0.00 O ATOM 67 CB GLN A 533 0.497 -3.570 -10.969 1.00 0.00 C ATOM 68 CG GLN A 533 -0.939 -3.319 -10.503 1.00 0.00 C ATOM 69 CD GLN A 533 -1.377 -4.373 -9.484 1.00 0.00 C ATOM 70 OE1 GLN A 533 -1.817 -4.069 -8.388 1.00 0.00 O ATOM 71 NE2 GLN A 533 -1.232 -5.627 -9.906 1.00 0.00 N ATOM 0 H GLN A 533 2.800 -4.503 -10.741 1.00 0.00 H new ATOM 0 HA GLN A 533 1.614 -1.993 -10.074 1.00 0.00 H new ATOM 0 HB2 GLN A 533 0.668 -3.067 -11.921 1.00 0.00 H new ATOM 0 HB3 GLN A 533 0.647 -4.636 -11.140 1.00 0.00 H new ATOM 0 HG2 GLN A 533 -1.013 -2.326 -10.059 1.00 0.00 H new ATOM 0 HG3 GLN A 533 -1.612 -3.336 -11.361 1.00 0.00 H new ATOM 0 HE21 GLN A 533 -0.857 -5.812 -10.836 1.00 0.00 H new ATOM 0 HE22 GLN A 533 -1.496 -6.403 -9.299 1.00 0.00 H new ATOM 80 N ASP A 534 1.126 -4.567 -8.083 1.00 0.00 N ATOM 81 CA ASP A 534 0.689 -4.950 -6.752 1.00 0.00 C ATOM 82 C ASP A 534 1.547 -4.229 -5.710 1.00 0.00 C ATOM 83 O ASP A 534 1.044 -3.814 -4.667 1.00 0.00 O ATOM 84 CB ASP A 534 0.846 -6.456 -6.533 1.00 0.00 C ATOM 85 CG ASP A 534 0.293 -6.978 -5.205 1.00 0.00 C ATOM 86 OD1 ASP A 534 -0.911 -7.314 -5.184 1.00 0.00 O ATOM 87 OD2 ASP A 534 1.086 -7.027 -4.240 1.00 0.00 O ATOM 0 H ASP A 534 1.525 -5.326 -8.636 1.00 0.00 H new ATOM 0 HA ASP A 534 -0.362 -4.678 -6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 534 0.347 -6.980 -7.348 1.00 0.00 H new ATOM 0 HB3 ASP A 534 1.905 -6.708 -6.593 1.00 0.00 H new ATOM 92 N HIS A 535 2.826 -4.101 -6.030 1.00 0.00 N ATOM 93 CA HIS A 535 3.758 -3.437 -5.135 1.00 0.00 C ATOM 94 C HIS A 535 3.596 -1.920 -5.258 1.00 0.00 C ATOM 95 O HIS A 535 3.895 -1.182 -4.320 1.00 0.00 O ATOM 96 CB HIS A 535 5.191 -3.902 -5.400 1.00 0.00 C ATOM 97 CG HIS A 535 5.389 -5.393 -5.257 1.00 0.00 C ATOM 98 ND1 HIS A 535 4.343 -6.269 -5.026 1.00 0.00 N ATOM 99 CD2 HIS A 535 6.521 -6.151 -5.316 1.00 0.00 C ATOM 100 CE1 HIS A 535 4.835 -7.497 -4.949 1.00 0.00 C ATOM 101 NE2 HIS A 535 6.185 -7.422 -5.129 1.00 0.00 N ATOM 0 H HIS A 535 3.239 -4.446 -6.897 1.00 0.00 H new ATOM 0 HA HIS A 535 3.533 -3.710 -4.104 1.00 0.00 H new ATOM 0 HB2 HIS A 535 5.479 -3.603 -6.408 1.00 0.00 H new ATOM 0 HB3 HIS A 535 5.862 -3.389 -4.711 1.00 0.00 H new ATOM 0 HD2 HIS A 535 7.521 -5.780 -5.486 1.00 0.00 H new ATOM 0 HE1 HIS A 535 4.267 -8.399 -4.774 1.00 0.00 H new ATOM 0 HE2 HIS A 535 6.830 -8.212 -5.121 1.00 0.00 H new ATOM 109 N GLU A 536 3.122 -1.500 -6.422 1.00 0.00 N ATOM 110 CA GLU A 536 2.916 -0.085 -6.679 1.00 0.00 C ATOM 111 C GLU A 536 1.458 0.296 -6.414 1.00 0.00 C ATOM 112 O GLU A 536 1.036 1.407 -6.729 1.00 0.00 O ATOM 113 CB GLU A 536 3.326 0.278 -8.108 1.00 0.00 C ATOM 114 CG GLU A 536 3.233 1.788 -8.338 1.00 0.00 C ATOM 115 CD GLU A 536 4.160 2.227 -9.473 1.00 0.00 C ATOM 116 OE1 GLU A 536 5.161 1.513 -9.696 1.00 0.00 O ATOM 117 OE2 GLU A 536 3.848 3.268 -10.090 1.00 0.00 O ATOM 0 H GLU A 536 2.875 -2.115 -7.197 1.00 0.00 H new ATOM 0 HA GLU A 536 3.549 0.484 -5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 536 4.345 -0.060 -8.295 1.00 0.00 H new ATOM 0 HB3 GLU A 536 2.683 -0.242 -8.818 1.00 0.00 H new ATOM 0 HG2 GLU A 536 2.205 2.061 -8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 536 3.498 2.316 -7.422 1.00 0.00 H new ATOM 124 N LYS A 537 0.729 -0.648 -5.836 1.00 0.00 N ATOM 125 CA LYS A 537 -0.673 -0.425 -5.525 1.00 0.00 C ATOM 126 C LYS A 537 -0.783 0.595 -4.390 1.00 0.00 C ATOM 127 O LYS A 537 -1.814 1.247 -4.235 1.00 0.00 O ATOM 128 CB LYS A 537 -1.374 -1.753 -5.229 1.00 0.00 C ATOM 129 CG LYS A 537 -2.354 -2.116 -6.345 1.00 0.00 C ATOM 130 CD LYS A 537 -3.750 -1.563 -6.051 1.00 0.00 C ATOM 131 CE LYS A 537 -4.493 -1.230 -7.346 1.00 0.00 C ATOM 132 NZ LYS A 537 -5.363 -2.357 -7.749 1.00 0.00 N ATOM 0 H LYS A 537 1.083 -1.568 -5.575 1.00 0.00 H new ATOM 0 HA LYS A 537 -1.192 -0.002 -6.385 1.00 0.00 H new ATOM 0 HB2 LYS A 537 -0.632 -2.544 -5.121 1.00 0.00 H new ATOM 0 HB3 LYS A 537 -1.907 -1.684 -4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 537 -1.994 -1.718 -7.294 1.00 0.00 H new ATOM 0 HG3 LYS A 537 -2.403 -3.200 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 537 -4.321 -2.294 -5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 537 -3.668 -0.668 -5.434 1.00 0.00 H new ATOM 0 HE2 LYS A 537 -5.094 -0.331 -7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 537 -3.776 -1.015 -8.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 537 -5.860 -2.114 -8.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 537 -4.783 -3.206 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 537 -6.059 -2.544 -6.999 1.00 0.00 H new ATOM 146 N ALA A 538 0.294 0.702 -3.627 1.00 0.00 N ATOM 147 CA ALA A 538 0.332 1.631 -2.511 1.00 0.00 C ATOM 148 C ALA A 538 0.322 3.065 -3.046 1.00 0.00 C ATOM 149 O ALA A 538 -0.212 3.967 -2.403 1.00 0.00 O ATOM 150 CB ALA A 538 1.560 1.341 -1.645 1.00 0.00 C ATOM 0 H ALA A 538 1.148 0.160 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 538 -0.548 1.508 -1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 538 1.588 2.039 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 538 1.505 0.321 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 538 2.463 1.457 -2.244 1.00 0.00 H new ATOM 156 N ALA A 539 0.919 3.229 -4.218 1.00 0.00 N ATOM 157 CA ALA A 539 0.985 4.537 -4.846 1.00 0.00 C ATOM 158 C ALA A 539 -0.431 5.093 -5.009 1.00 0.00 C ATOM 159 O ALA A 539 -0.651 6.294 -4.862 1.00 0.00 O ATOM 160 CB ALA A 539 1.724 4.425 -6.182 1.00 0.00 C ATOM 0 H ALA A 539 1.361 2.478 -4.748 1.00 0.00 H new ATOM 0 HA ALA A 539 1.543 5.234 -4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 539 1.774 5.406 -6.654 1.00 0.00 H new ATOM 0 HB2 ALA A 539 2.734 4.054 -6.009 1.00 0.00 H new ATOM 0 HB3 ALA A 539 1.191 3.735 -6.836 1.00 0.00 H new ATOM 166 N LEU A 540 -1.355 4.192 -5.310 1.00 0.00 N ATOM 167 CA LEU A 540 -2.744 4.577 -5.493 1.00 0.00 C ATOM 168 C LEU A 540 -3.342 4.972 -4.142 1.00 0.00 C ATOM 169 O LEU A 540 -4.199 5.852 -4.072 1.00 0.00 O ATOM 170 CB LEU A 540 -3.518 3.467 -6.208 1.00 0.00 C ATOM 171 CG LEU A 540 -4.999 3.343 -5.847 1.00 0.00 C ATOM 172 CD1 LEU A 540 -5.709 4.693 -5.975 1.00 0.00 C ATOM 173 CD2 LEU A 540 -5.678 2.257 -6.683 1.00 0.00 C ATOM 0 H LEU A 540 -1.169 3.197 -5.432 1.00 0.00 H new ATOM 0 HA LEU A 540 -2.815 5.451 -6.140 1.00 0.00 H new ATOM 0 HB2 LEU A 540 -3.439 3.630 -7.283 1.00 0.00 H new ATOM 0 HB3 LEU A 540 -3.031 2.516 -5.993 1.00 0.00 H new ATOM 0 HG LEU A 540 -5.072 3.038 -4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 540 -6.761 4.577 -5.713 1.00 0.00 H new ATOM 0 HD12 LEU A 540 -5.244 5.414 -5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 540 -5.628 5.051 -7.001 1.00 0.00 H new ATOM 0 HD21 LEU A 540 -6.730 2.190 -6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 540 -5.596 2.508 -7.741 1.00 0.00 H new ATOM 0 HD23 LEU A 540 -5.192 1.299 -6.499 1.00 0.00 H new ATOM 185 N ILE A 541 -2.867 4.302 -3.102 1.00 0.00 N ATOM 186 CA ILE A 541 -3.345 4.572 -1.757 1.00 0.00 C ATOM 187 C ILE A 541 -2.423 5.594 -1.088 1.00 0.00 C ATOM 188 O ILE A 541 -2.641 5.975 0.061 1.00 0.00 O ATOM 189 CB ILE A 541 -3.492 3.269 -0.968 1.00 0.00 C ATOM 190 CG1 ILE A 541 -4.487 2.326 -1.648 1.00 0.00 C ATOM 191 CG2 ILE A 541 -3.870 3.548 0.488 1.00 0.00 C ATOM 192 CD1 ILE A 541 -3.854 0.958 -1.911 1.00 0.00 C ATOM 0 H ILE A 541 -2.156 3.573 -3.164 1.00 0.00 H new ATOM 0 HA ILE A 541 -4.341 5.013 -1.789 1.00 0.00 H new ATOM 0 HB ILE A 541 -2.525 2.765 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -5.369 2.208 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -4.822 2.762 -2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -3.968 2.605 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -3.094 4.153 0.956 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -4.818 4.085 0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -4.582 0.307 -2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -2.986 1.077 -2.560 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -3.542 0.514 -0.966 1.00 0.00 H new ATOM 204 N MET A 542 -1.412 6.009 -1.837 1.00 0.00 N ATOM 205 CA MET A 542 -0.456 6.980 -1.332 1.00 0.00 C ATOM 206 C MET A 542 -1.125 8.334 -1.089 1.00 0.00 C ATOM 207 O MET A 542 -0.899 8.966 -0.058 1.00 0.00 O ATOM 208 CB MET A 542 0.684 7.147 -2.339 1.00 0.00 C ATOM 209 CG MET A 542 2.041 6.896 -1.679 1.00 0.00 C ATOM 210 SD MET A 542 3.282 6.602 -2.927 1.00 0.00 S ATOM 211 CE MET A 542 4.663 7.469 -2.201 1.00 0.00 C ATOM 0 H MET A 542 -1.234 5.691 -2.790 1.00 0.00 H new ATOM 0 HA MET A 542 -0.064 6.615 -0.383 1.00 0.00 H new ATOM 0 HB2 MET A 542 0.545 6.454 -3.169 1.00 0.00 H new ATOM 0 HB3 MET A 542 0.660 8.153 -2.757 1.00 0.00 H new ATOM 0 HG2 MET A 542 2.323 7.755 -1.070 1.00 0.00 H new ATOM 0 HG3 MET A 542 1.976 6.038 -1.010 1.00 0.00 H new ATOM 0 HE1 MET A 542 5.157 8.070 -2.964 1.00 0.00 H new ATOM 0 HE2 MET A 542 4.305 8.119 -1.403 1.00 0.00 H new ATOM 0 HE3 MET A 542 5.371 6.748 -1.792 1.00 0.00 H new ATOM 221 N GLN A 543 -1.936 8.739 -2.055 1.00 0.00 N ATOM 222 CA GLN A 543 -2.640 10.006 -1.959 1.00 0.00 C ATOM 223 C GLN A 543 -3.728 9.929 -0.885 1.00 0.00 C ATOM 224 O GLN A 543 -3.956 10.894 -0.158 1.00 0.00 O ATOM 225 CB GLN A 543 -3.232 10.409 -3.311 1.00 0.00 C ATOM 226 CG GLN A 543 -3.995 9.243 -3.944 1.00 0.00 C ATOM 227 CD GLN A 543 -3.363 8.832 -5.276 1.00 0.00 C ATOM 228 OE1 GLN A 543 -3.480 9.510 -6.283 1.00 0.00 O ATOM 229 NE2 GLN A 543 -2.688 7.687 -5.223 1.00 0.00 N ATOM 0 H GLN A 543 -2.121 8.212 -2.908 1.00 0.00 H new ATOM 0 HA GLN A 543 -1.924 10.775 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 543 -3.902 11.259 -3.180 1.00 0.00 H new ATOM 0 HB3 GLN A 543 -2.434 10.732 -3.980 1.00 0.00 H new ATOM 0 HG2 GLN A 543 -3.999 8.393 -3.262 1.00 0.00 H new ATOM 0 HG3 GLN A 543 -5.035 9.528 -4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 543 -2.630 7.169 -4.346 1.00 0.00 H new ATOM 0 HE22 GLN A 543 -2.228 7.327 -6.059 1.00 0.00 H new ATOM 238 N VAL A 544 -4.370 8.772 -0.821 1.00 0.00 N ATOM 239 CA VAL A 544 -5.428 8.557 0.151 1.00 0.00 C ATOM 240 C VAL A 544 -4.846 8.658 1.563 1.00 0.00 C ATOM 241 O VAL A 544 -5.525 9.104 2.487 1.00 0.00 O ATOM 242 CB VAL A 544 -6.120 7.218 -0.116 1.00 0.00 C ATOM 243 CG1 VAL A 544 -7.301 7.013 0.834 1.00 0.00 C ATOM 244 CG2 VAL A 544 -6.565 7.113 -1.576 1.00 0.00 C ATOM 0 H VAL A 544 -4.178 7.974 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 544 -6.193 9.327 0.059 1.00 0.00 H new ATOM 0 HB VAL A 544 -5.398 6.423 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 544 -7.775 6.054 0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 544 -6.945 7.023 1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 544 -8.025 7.815 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 544 -7.054 6.152 -1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 544 -7.263 7.919 -1.802 1.00 0.00 H new ATOM 0 HG23 VAL A 544 -5.695 7.193 -2.228 1.00 0.00 H new ATOM 254 N LEU A 545 -3.596 8.238 1.684 1.00 0.00 N ATOM 255 CA LEU A 545 -2.915 8.275 2.968 1.00 0.00 C ATOM 256 C LEU A 545 -2.825 9.725 3.449 1.00 0.00 C ATOM 257 O LEU A 545 -3.629 10.161 4.271 1.00 0.00 O ATOM 258 CB LEU A 545 -1.560 7.572 2.876 1.00 0.00 C ATOM 259 CG LEU A 545 -1.259 6.549 3.973 1.00 0.00 C ATOM 260 CD1 LEU A 545 -1.003 7.241 5.313 1.00 0.00 C ATOM 261 CD2 LEU A 545 -2.375 5.506 4.071 1.00 0.00 C ATOM 0 H LEU A 545 -3.036 7.870 0.915 1.00 0.00 H new ATOM 0 HA LEU A 545 -3.483 7.724 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 545 -1.499 7.069 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 545 -0.778 8.331 2.890 1.00 0.00 H new ATOM 0 HG LEU A 545 -0.345 6.019 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 545 -0.792 6.491 6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 545 -0.150 7.913 5.218 1.00 0.00 H new ATOM 0 HD13 LEU A 545 -1.885 7.813 5.601 1.00 0.00 H new ATOM 0 HD21 LEU A 545 -2.136 4.791 4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 545 -3.317 6.002 4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 545 -2.467 4.981 3.120 1.00 0.00 H new ATOM 273 N GLN A 546 -1.838 10.431 2.917 1.00 0.00 N ATOM 274 CA GLN A 546 -1.632 11.822 3.283 1.00 0.00 C ATOM 275 C GLN A 546 -2.098 12.743 2.153 1.00 0.00 C ATOM 276 O GLN A 546 -2.648 13.814 2.406 1.00 0.00 O ATOM 277 CB GLN A 546 -0.167 12.085 3.635 1.00 0.00 C ATOM 278 CG GLN A 546 0.005 13.466 4.272 1.00 0.00 C ATOM 279 CD GLN A 546 -0.438 14.572 3.312 1.00 0.00 C ATOM 280 OE1 GLN A 546 -1.082 15.536 3.690 1.00 0.00 O ATOM 281 NE2 GLN A 546 -0.058 14.379 2.052 1.00 0.00 N ATOM 0 H GLN A 546 -1.172 10.066 2.236 1.00 0.00 H new ATOM 0 HA GLN A 546 -2.229 12.036 4.170 1.00 0.00 H new ATOM 0 HB2 GLN A 546 0.189 11.317 4.322 1.00 0.00 H new ATOM 0 HB3 GLN A 546 0.445 12.017 2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 546 -0.579 13.522 5.191 1.00 0.00 H new ATOM 0 HG3 GLN A 546 1.049 13.616 4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 546 0.480 13.549 1.803 1.00 0.00 H new ATOM 0 HE22 GLN A 546 -0.305 15.061 1.335 1.00 0.00 H new ATOM 290 N LEU A 547 -1.862 12.291 0.930 1.00 0.00 N ATOM 291 CA LEU A 547 -2.251 13.061 -0.240 1.00 0.00 C ATOM 292 C LEU A 547 -1.013 13.730 -0.840 1.00 0.00 C ATOM 293 O LEU A 547 -1.130 14.641 -1.658 1.00 0.00 O ATOM 294 CB LEU A 547 -3.370 14.043 0.113 1.00 0.00 C ATOM 295 CG LEU A 547 -4.201 14.564 -1.062 1.00 0.00 C ATOM 296 CD1 LEU A 547 -4.926 13.418 -1.771 1.00 0.00 C ATOM 297 CD2 LEU A 547 -5.167 15.659 -0.608 1.00 0.00 C ATOM 0 H LEU A 547 -1.407 11.402 0.724 1.00 0.00 H new ATOM 0 HA LEU A 547 -2.663 12.406 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 547 -4.042 13.558 0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 547 -2.928 14.897 0.627 1.00 0.00 H new ATOM 0 HG LEU A 547 -3.523 15.014 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -5.509 13.815 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -4.195 12.704 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 547 -5.591 12.918 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -5.745 16.011 -1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 547 -5.843 15.258 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 547 -4.602 16.490 -0.184 1.00 0.00 H new ATOM 309 N THR A 548 0.146 13.252 -0.410 1.00 0.00 N ATOM 310 CA THR A 548 1.405 13.792 -0.895 1.00 0.00 C ATOM 311 C THR A 548 2.325 12.662 -1.362 1.00 0.00 C ATOM 312 O THR A 548 3.002 12.790 -2.381 1.00 0.00 O ATOM 313 CB THR A 548 2.011 14.649 0.218 1.00 0.00 C ATOM 314 OG1 THR A 548 1.097 15.732 0.360 1.00 0.00 O ATOM 315 CG2 THR A 548 3.320 15.318 -0.205 1.00 0.00 C ATOM 0 H THR A 548 0.239 12.497 0.269 1.00 0.00 H new ATOM 0 HA THR A 548 1.254 14.427 -1.768 1.00 0.00 H new ATOM 0 HB THR A 548 2.188 14.029 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 548 1.413 16.337 1.064 1.00 0.00 H new ATOM 0 HG21 THR A 548 3.708 15.914 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 548 4.049 14.554 -0.474 1.00 0.00 H new ATOM 0 HG23 THR A 548 3.138 15.964 -1.064 1.00 0.00 H new ATOM 323 N ALA A 549 2.320 11.582 -0.594 1.00 0.00 N ATOM 324 CA ALA A 549 3.146 10.431 -0.917 1.00 0.00 C ATOM 325 C ALA A 549 4.555 10.648 -0.360 1.00 0.00 C ATOM 326 O ALA A 549 5.380 9.736 -0.379 1.00 0.00 O ATOM 327 CB ALA A 549 3.145 10.210 -2.431 1.00 0.00 C ATOM 0 H ALA A 549 1.757 11.480 0.251 1.00 0.00 H new ATOM 0 HA ALA A 549 2.744 9.529 -0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 549 3.765 9.347 -2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 549 2.125 10.032 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 549 3.544 11.094 -2.928 1.00 0.00 H new ATOM 333 N ASP A 550 4.786 11.860 0.122 1.00 0.00 N ATOM 334 CA ASP A 550 6.080 12.208 0.683 1.00 0.00 C ATOM 335 C ASP A 550 6.379 11.292 1.872 1.00 0.00 C ATOM 336 O ASP A 550 7.510 10.839 2.042 1.00 0.00 O ATOM 337 CB ASP A 550 6.093 13.653 1.184 1.00 0.00 C ATOM 338 CG ASP A 550 7.406 14.405 0.957 1.00 0.00 C ATOM 339 OD1 ASP A 550 8.465 13.775 1.170 1.00 0.00 O ATOM 340 OD2 ASP A 550 7.322 15.592 0.577 1.00 0.00 O ATOM 0 H ASP A 550 4.099 12.613 0.136 1.00 0.00 H new ATOM 0 HA ASP A 550 6.829 12.092 -0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 550 5.289 14.200 0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 550 5.871 13.654 2.251 1.00 0.00 H new ATOM 345 N GLN A 551 5.345 11.047 2.663 1.00 0.00 N ATOM 346 CA GLN A 551 5.482 10.194 3.831 1.00 0.00 C ATOM 347 C GLN A 551 5.705 8.742 3.405 1.00 0.00 C ATOM 348 O GLN A 551 6.574 8.059 3.945 1.00 0.00 O ATOM 349 CB GLN A 551 4.262 10.316 4.746 1.00 0.00 C ATOM 350 CG GLN A 551 4.116 11.742 5.279 1.00 0.00 C ATOM 351 CD GLN A 551 3.757 12.715 4.154 1.00 0.00 C ATOM 352 OE1 GLN A 551 4.410 13.723 3.938 1.00 0.00 O ATOM 353 NE2 GLN A 551 2.687 12.357 3.450 1.00 0.00 N ATOM 0 H GLN A 551 4.409 11.424 2.518 1.00 0.00 H new ATOM 0 HA GLN A 551 6.353 10.524 4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 551 3.363 10.035 4.198 1.00 0.00 H new ATOM 0 HB3 GLN A 551 4.357 9.620 5.580 1.00 0.00 H new ATOM 0 HG2 GLN A 551 3.344 11.769 6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 551 5.047 12.054 5.751 1.00 0.00 H new ATOM 0 HE21 GLN A 551 2.186 11.500 3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 551 2.367 12.939 2.676 1.00 0.00 H new ATOM 362 N ILE A 552 4.906 8.313 2.439 1.00 0.00 N ATOM 363 CA ILE A 552 5.005 6.954 1.933 1.00 0.00 C ATOM 364 C ILE A 552 6.327 6.790 1.181 1.00 0.00 C ATOM 365 O ILE A 552 6.865 5.687 1.099 1.00 0.00 O ATOM 366 CB ILE A 552 3.773 6.603 1.096 1.00 0.00 C ATOM 367 CG1 ILE A 552 2.507 6.604 1.956 1.00 0.00 C ATOM 368 CG2 ILE A 552 3.969 5.274 0.364 1.00 0.00 C ATOM 369 CD1 ILE A 552 2.231 5.211 2.525 1.00 0.00 C ATOM 0 H ILE A 552 4.187 8.883 1.993 1.00 0.00 H new ATOM 0 HA ILE A 552 5.016 6.240 2.757 1.00 0.00 H new ATOM 0 HB ILE A 552 3.645 7.373 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 552 2.617 7.319 2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 552 1.657 6.932 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 552 3.079 5.048 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 552 4.832 5.347 -0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 552 4.136 4.479 1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 552 1.326 5.239 3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 552 2.097 4.504 1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 552 3.073 4.897 3.142 1.00 0.00 H new ATOM 381 N ALA A 553 6.812 7.903 0.652 1.00 0.00 N ATOM 382 CA ALA A 553 8.061 7.896 -0.090 1.00 0.00 C ATOM 383 C ALA A 553 9.192 7.428 0.827 1.00 0.00 C ATOM 384 O ALA A 553 10.220 6.944 0.355 1.00 0.00 O ATOM 385 CB ALA A 553 8.319 9.289 -0.670 1.00 0.00 C ATOM 0 H ALA A 553 6.363 8.816 0.722 1.00 0.00 H new ATOM 0 HA ALA A 553 8.006 7.200 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 553 9.256 9.284 -1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 553 7.502 9.562 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 553 8.383 10.015 0.141 1.00 0.00 H new ATOM 391 N MET A 554 8.965 7.587 2.123 1.00 0.00 N ATOM 392 CA MET A 554 9.952 7.187 3.111 1.00 0.00 C ATOM 393 C MET A 554 9.717 5.746 3.568 1.00 0.00 C ATOM 394 O MET A 554 10.469 5.220 4.388 1.00 0.00 O ATOM 395 CB MET A 554 9.877 8.124 4.317 1.00 0.00 C ATOM 396 CG MET A 554 10.436 9.506 3.974 1.00 0.00 C ATOM 397 SD MET A 554 11.897 9.832 4.947 1.00 0.00 S ATOM 398 CE MET A 554 11.177 9.890 6.579 1.00 0.00 C ATOM 0 H MET A 554 8.111 7.988 2.511 1.00 0.00 H new ATOM 0 HA MET A 554 10.940 7.247 2.655 1.00 0.00 H new ATOM 0 HB2 MET A 554 8.842 8.218 4.645 1.00 0.00 H new ATOM 0 HB3 MET A 554 10.438 7.697 5.149 1.00 0.00 H new ATOM 0 HG2 MET A 554 10.677 9.557 2.912 1.00 0.00 H new ATOM 0 HG3 MET A 554 9.683 10.270 4.166 1.00 0.00 H new ATOM 0 HE1 MET A 554 11.745 10.580 7.203 1.00 0.00 H new ATOM 0 HE2 MET A 554 10.144 10.230 6.509 1.00 0.00 H new ATOM 0 HE3 MET A 554 11.202 8.895 7.023 1.00 0.00 H new ATOM 408 N LEU A 555 8.671 5.148 3.018 1.00 0.00 N ATOM 409 CA LEU A 555 8.327 3.778 3.359 1.00 0.00 C ATOM 410 C LEU A 555 8.997 2.826 2.366 1.00 0.00 C ATOM 411 O LEU A 555 9.162 3.161 1.194 1.00 0.00 O ATOM 412 CB LEU A 555 6.808 3.611 3.441 1.00 0.00 C ATOM 413 CG LEU A 555 6.124 4.278 4.636 1.00 0.00 C ATOM 414 CD1 LEU A 555 4.734 3.685 4.873 1.00 0.00 C ATOM 415 CD2 LEU A 555 7.003 4.198 5.886 1.00 0.00 C ATOM 0 H LEU A 555 8.050 5.587 2.338 1.00 0.00 H new ATOM 0 HA LEU A 555 8.706 3.526 4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 555 6.369 4.010 2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 555 6.580 2.545 3.465 1.00 0.00 H new ATOM 0 HG LEU A 555 5.988 5.335 4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 555 4.270 4.177 5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 555 4.117 3.838 3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 555 4.823 2.617 5.073 1.00 0.00 H new ATOM 0 HD21 LEU A 555 6.493 4.679 6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 555 7.193 3.153 6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 555 7.950 4.705 5.698 1.00 0.00 H new ATOM 427 N PRO A 556 9.375 1.627 2.884 1.00 0.00 N ATOM 428 CA PRO A 556 10.023 0.624 2.056 1.00 0.00 C ATOM 429 C PRO A 556 9.015 -0.056 1.128 1.00 0.00 C ATOM 430 O PRO A 556 7.814 0.191 1.223 1.00 0.00 O ATOM 431 CB PRO A 556 10.670 -0.339 3.038 1.00 0.00 C ATOM 432 CG PRO A 556 9.975 -0.106 4.370 1.00 0.00 C ATOM 433 CD PRO A 556 9.196 1.195 4.268 1.00 0.00 C ATOM 0 HA PRO A 556 10.770 1.050 1.386 1.00 0.00 H new ATOM 0 HB2 PRO A 556 10.549 -1.371 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 556 11.741 -0.154 3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 556 9.306 -0.935 4.601 1.00 0.00 H new ATOM 0 HG3 PRO A 556 10.705 -0.051 5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 556 8.142 1.045 4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 556 9.576 1.940 4.968 1.00 0.00 H new ATOM 441 N PRO A 557 9.555 -0.921 0.229 1.00 0.00 N ATOM 442 CA PRO A 557 8.716 -1.639 -0.716 1.00 0.00 C ATOM 443 C PRO A 557 7.960 -2.775 -0.025 1.00 0.00 C ATOM 444 O PRO A 557 6.792 -3.020 -0.323 1.00 0.00 O ATOM 445 CB PRO A 557 9.668 -2.129 -1.794 1.00 0.00 C ATOM 446 CG PRO A 557 11.058 -2.071 -1.181 1.00 0.00 C ATOM 447 CD PRO A 557 10.973 -1.239 0.088 1.00 0.00 C ATOM 0 HA PRO A 557 7.936 -1.011 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 557 9.419 -3.144 -2.102 1.00 0.00 H new ATOM 0 HB3 PRO A 557 9.607 -1.502 -2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 557 11.418 -3.075 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 557 11.766 -1.628 -1.881 1.00 0.00 H new ATOM 0 HD2 PRO A 557 11.342 -1.794 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 557 11.576 -0.334 0.009 1.00 0.00 H new ATOM 455 N GLU A 558 8.657 -3.439 0.886 1.00 0.00 N ATOM 456 CA GLU A 558 8.065 -4.543 1.622 1.00 0.00 C ATOM 457 C GLU A 558 6.959 -4.032 2.548 1.00 0.00 C ATOM 458 O GLU A 558 6.232 -4.823 3.147 1.00 0.00 O ATOM 459 CB GLU A 558 9.130 -5.309 2.411 1.00 0.00 C ATOM 460 CG GLU A 558 8.631 -6.703 2.794 1.00 0.00 C ATOM 461 CD GLU A 558 9.597 -7.383 3.767 1.00 0.00 C ATOM 462 OE1 GLU A 558 10.579 -7.977 3.270 1.00 0.00 O ATOM 463 OE2 GLU A 558 9.332 -7.293 4.985 1.00 0.00 O ATOM 0 H GLU A 558 9.626 -3.234 1.131 1.00 0.00 H new ATOM 0 HA GLU A 558 7.621 -5.235 0.906 1.00 0.00 H new ATOM 0 HB2 GLU A 558 10.038 -5.395 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 558 9.392 -4.752 3.311 1.00 0.00 H new ATOM 0 HG2 GLU A 558 7.644 -6.627 3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 558 8.522 -7.313 1.897 1.00 0.00 H new ATOM 470 N GLN A 559 6.867 -2.714 2.635 1.00 0.00 N ATOM 471 CA GLN A 559 5.861 -2.088 3.477 1.00 0.00 C ATOM 472 C GLN A 559 4.861 -1.310 2.621 1.00 0.00 C ATOM 473 O GLN A 559 3.669 -1.283 2.922 1.00 0.00 O ATOM 474 CB GLN A 559 6.510 -1.180 4.524 1.00 0.00 C ATOM 475 CG GLN A 559 6.870 -1.967 5.785 1.00 0.00 C ATOM 476 CD GLN A 559 6.243 -1.330 7.027 1.00 0.00 C ATOM 477 OE1 GLN A 559 5.728 -0.224 6.996 1.00 0.00 O ATOM 478 NE2 GLN A 559 6.316 -2.086 8.119 1.00 0.00 N ATOM 0 H GLN A 559 7.472 -2.062 2.137 1.00 0.00 H new ATOM 0 HA GLN A 559 5.321 -2.872 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 559 7.408 -0.723 4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 559 5.828 -0.369 4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 559 6.525 -2.996 5.686 1.00 0.00 H new ATOM 0 HG3 GLN A 559 7.953 -2.003 5.898 1.00 0.00 H new ATOM 0 HE21 GLN A 559 6.761 -3.003 8.076 1.00 0.00 H new ATOM 0 HE22 GLN A 559 5.927 -1.749 9.000 1.00 0.00 H new ATOM 487 N ARG A 560 5.383 -0.694 1.570 1.00 0.00 N ATOM 488 CA ARG A 560 4.551 0.083 0.668 1.00 0.00 C ATOM 489 C ARG A 560 3.286 -0.699 0.307 1.00 0.00 C ATOM 490 O ARG A 560 2.174 -0.235 0.554 1.00 0.00 O ATOM 491 CB ARG A 560 5.308 0.435 -0.614 1.00 0.00 C ATOM 492 CG ARG A 560 4.969 1.853 -1.080 1.00 0.00 C ATOM 493 CD ARG A 560 6.240 2.664 -1.337 1.00 0.00 C ATOM 494 NE ARG A 560 7.273 1.804 -1.956 1.00 0.00 N ATOM 495 CZ ARG A 560 7.283 1.455 -3.250 1.00 0.00 C ATOM 496 NH1 ARG A 560 6.317 1.891 -4.069 1.00 0.00 N ATOM 497 NH2 ARG A 560 8.261 0.671 -3.724 1.00 0.00 N ATOM 0 H ARG A 560 6.372 -0.718 1.323 1.00 0.00 H new ATOM 0 HA ARG A 560 4.278 1.006 1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 560 6.381 0.352 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 560 5.055 -0.279 -1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 560 4.372 1.807 -1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 560 4.361 2.352 -0.325 1.00 0.00 H new ATOM 0 HD2 ARG A 560 6.017 3.507 -1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 560 6.613 3.077 -0.400 1.00 0.00 H new ATOM 0 HE ARG A 560 8.024 1.455 -1.361 1.00 0.00 H new ATOM 0 HH11 ARG A 560 5.574 2.489 -3.708 1.00 0.00 H new ATOM 0 HH12 ARG A 560 6.325 1.625 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 560 8.997 0.340 -3.100 1.00 0.00 H new ATOM 0 HH22 ARG A 560 8.269 0.405 -4.709 1.00 0.00 H new ATOM 511 N GLN A 561 3.499 -1.871 -0.272 1.00 0.00 N ATOM 512 CA GLN A 561 2.390 -2.722 -0.670 1.00 0.00 C ATOM 513 C GLN A 561 1.495 -3.025 0.534 1.00 0.00 C ATOM 514 O GLN A 561 0.291 -3.225 0.382 1.00 0.00 O ATOM 515 CB GLN A 561 2.894 -4.013 -1.318 1.00 0.00 C ATOM 516 CG GLN A 561 1.729 -4.848 -1.854 1.00 0.00 C ATOM 517 CD GLN A 561 1.718 -6.242 -1.223 1.00 0.00 C ATOM 518 OE1 GLN A 561 2.207 -7.209 -1.783 1.00 0.00 O ATOM 519 NE2 GLN A 561 1.134 -6.291 -0.029 1.00 0.00 N ATOM 0 H GLN A 561 4.423 -2.252 -0.475 1.00 0.00 H new ATOM 0 HA GLN A 561 1.797 -2.189 -1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 561 3.579 -3.773 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 561 3.458 -4.594 -0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 561 0.787 -4.342 -1.643 1.00 0.00 H new ATOM 0 HG3 GLN A 561 1.808 -4.936 -2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 561 0.744 -5.443 0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 561 1.076 -7.176 0.474 1.00 0.00 H new ATOM 528 N SER A 562 2.119 -3.049 1.703 1.00 0.00 N ATOM 529 CA SER A 562 1.394 -3.325 2.932 1.00 0.00 C ATOM 530 C SER A 562 0.127 -2.470 2.995 1.00 0.00 C ATOM 531 O SER A 562 -0.867 -2.870 3.599 1.00 0.00 O ATOM 532 CB SER A 562 2.271 -3.065 4.158 1.00 0.00 C ATOM 533 OG SER A 562 1.930 -3.917 5.248 1.00 0.00 O ATOM 0 H SER A 562 3.118 -2.882 1.825 1.00 0.00 H new ATOM 0 HA SER A 562 1.114 -4.378 2.935 1.00 0.00 H new ATOM 0 HB2 SER A 562 3.318 -3.216 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 562 2.166 -2.024 4.465 1.00 0.00 H new ATOM 0 HG SER A 562 2.513 -3.722 6.011 1.00 0.00 H new ATOM 539 N ILE A 563 0.203 -1.308 2.363 1.00 0.00 N ATOM 540 CA ILE A 563 -0.925 -0.393 2.340 1.00 0.00 C ATOM 541 C ILE A 563 -2.061 -1.011 1.522 1.00 0.00 C ATOM 542 O ILE A 563 -3.232 -0.858 1.866 1.00 0.00 O ATOM 543 CB ILE A 563 -0.487 0.986 1.840 1.00 0.00 C ATOM 544 CG1 ILE A 563 -0.430 1.993 2.990 1.00 0.00 C ATOM 545 CG2 ILE A 563 -1.387 1.467 0.701 1.00 0.00 C ATOM 546 CD1 ILE A 563 -0.476 3.429 2.464 1.00 0.00 C ATOM 0 H ILE A 563 1.029 -0.979 1.863 1.00 0.00 H new ATOM 0 HA ILE A 563 -1.307 -0.234 3.348 1.00 0.00 H new ATOM 0 HB ILE A 563 0.522 0.899 1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 563 -1.266 1.823 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 563 0.483 1.842 3.566 1.00 0.00 H new ATOM 0 HG21 ILE A 563 -1.054 2.449 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 563 -1.333 0.761 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 563 -2.416 1.534 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 563 -0.434 4.125 3.302 1.00 0.00 H new ATOM 0 HD12 ILE A 563 0.375 3.603 1.805 1.00 0.00 H new ATOM 0 HD13 ILE A 563 -1.402 3.584 1.910 1.00 0.00 H new ATOM 558 N LEU A 564 -1.674 -1.696 0.456 1.00 0.00 N ATOM 559 CA LEU A 564 -2.646 -2.337 -0.414 1.00 0.00 C ATOM 560 C LEU A 564 -3.453 -3.355 0.395 1.00 0.00 C ATOM 561 O LEU A 564 -4.644 -3.543 0.149 1.00 0.00 O ATOM 562 CB LEU A 564 -1.954 -2.936 -1.640 1.00 0.00 C ATOM 563 CG LEU A 564 -2.724 -4.035 -2.374 1.00 0.00 C ATOM 564 CD1 LEU A 564 -2.192 -4.221 -3.797 1.00 0.00 C ATOM 565 CD2 LEU A 564 -2.705 -5.343 -1.580 1.00 0.00 C ATOM 0 H LEU A 564 -0.702 -1.821 0.175 1.00 0.00 H new ATOM 0 HA LEU A 564 -3.353 -1.604 -0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 564 -1.748 -2.131 -2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 564 -0.991 -3.341 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 564 -3.765 -3.724 -2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 564 -2.757 -5.008 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 564 -2.301 -3.289 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 564 -1.139 -4.499 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 564 -3.260 -6.107 -2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 564 -1.674 -5.671 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 564 -3.167 -5.184 -0.606 1.00 0.00 H new ATOM 577 N ILE A 565 -2.774 -3.984 1.342 1.00 0.00 N ATOM 578 CA ILE A 565 -3.413 -4.977 2.188 1.00 0.00 C ATOM 579 C ILE A 565 -4.354 -4.275 3.169 1.00 0.00 C ATOM 580 O ILE A 565 -5.483 -4.719 3.378 1.00 0.00 O ATOM 581 CB ILE A 565 -2.363 -5.859 2.867 1.00 0.00 C ATOM 582 CG1 ILE A 565 -1.616 -6.712 1.840 1.00 0.00 C ATOM 583 CG2 ILE A 565 -2.993 -6.711 3.970 1.00 0.00 C ATOM 584 CD1 ILE A 565 -0.333 -7.292 2.438 1.00 0.00 C ATOM 0 H ILE A 565 -1.787 -3.825 1.542 1.00 0.00 H new ATOM 0 HA ILE A 565 -4.023 -5.653 1.588 1.00 0.00 H new ATOM 0 HB ILE A 565 -1.628 -5.210 3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 565 -2.260 -7.522 1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 565 -1.373 -6.106 0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 565 -2.225 -7.328 4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 565 -3.441 -6.060 4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 565 -3.762 -7.352 3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 565 0.179 -7.894 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 565 0.319 -6.479 2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 565 -0.581 -7.917 3.296 1.00 0.00 H new ATOM 596 N LEU A 566 -3.856 -3.191 3.746 1.00 0.00 N ATOM 597 CA LEU A 566 -4.638 -2.424 4.700 1.00 0.00 C ATOM 598 C LEU A 566 -5.856 -1.827 3.991 1.00 0.00 C ATOM 599 O LEU A 566 -6.968 -1.875 4.514 1.00 0.00 O ATOM 600 CB LEU A 566 -3.761 -1.383 5.398 1.00 0.00 C ATOM 601 CG LEU A 566 -3.587 -1.556 6.908 1.00 0.00 C ATOM 602 CD1 LEU A 566 -2.106 -1.641 7.283 1.00 0.00 C ATOM 603 CD2 LEU A 566 -4.309 -0.446 7.674 1.00 0.00 C ATOM 0 H LEU A 566 -2.920 -2.826 3.571 1.00 0.00 H new ATOM 0 HA LEU A 566 -5.015 -3.071 5.492 1.00 0.00 H new ATOM 0 HB2 LEU A 566 -2.775 -1.399 4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 566 -4.185 -0.396 5.212 1.00 0.00 H new ATOM 0 HG LEU A 566 -4.048 -2.500 7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 566 -2.010 -1.764 8.362 1.00 0.00 H new ATOM 0 HD12 LEU A 566 -1.651 -2.494 6.779 1.00 0.00 H new ATOM 0 HD13 LEU A 566 -1.600 -0.726 6.976 1.00 0.00 H new ATOM 0 HD21 LEU A 566 -4.169 -0.593 8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 566 -3.900 0.522 7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 566 -5.373 -0.475 7.440 1.00 0.00 H new ATOM 615 N LYS A 567 -5.604 -1.277 2.812 1.00 0.00 N ATOM 616 CA LYS A 567 -6.666 -0.672 2.027 1.00 0.00 C ATOM 617 C LYS A 567 -7.616 -1.764 1.533 1.00 0.00 C ATOM 618 O LYS A 567 -8.830 -1.570 1.505 1.00 0.00 O ATOM 619 CB LYS A 567 -6.079 0.187 0.904 1.00 0.00 C ATOM 620 CG LYS A 567 -6.786 1.541 0.822 1.00 0.00 C ATOM 621 CD LYS A 567 -7.628 1.643 -0.451 1.00 0.00 C ATOM 622 CE LYS A 567 -8.003 3.097 -0.745 1.00 0.00 C ATOM 623 NZ LYS A 567 -9.419 3.192 -1.168 1.00 0.00 N ATOM 0 H LYS A 567 -4.680 -1.238 2.382 1.00 0.00 H new ATOM 0 HA LYS A 567 -7.255 0.008 2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 567 -5.014 0.339 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 567 -6.176 -0.336 -0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 567 -7.423 1.676 1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 567 -6.048 2.343 0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 567 -7.073 1.230 -1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 567 -8.533 1.045 -0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 567 -7.841 3.707 0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 567 -7.356 3.495 -1.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 567 -9.657 4.185 -1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 567 -9.563 2.626 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 567 -10.033 2.832 -0.410 1.00 0.00 H new ATOM 637 N GLU A 568 -7.027 -2.889 1.155 1.00 0.00 N ATOM 638 CA GLU A 568 -7.806 -4.013 0.663 1.00 0.00 C ATOM 639 C GLU A 568 -8.766 -4.508 1.747 1.00 0.00 C ATOM 640 O GLU A 568 -9.886 -4.921 1.447 1.00 0.00 O ATOM 641 CB GLU A 568 -6.894 -5.143 0.181 1.00 0.00 C ATOM 642 CG GLU A 568 -7.636 -6.481 0.174 1.00 0.00 C ATOM 643 CD GLU A 568 -7.237 -7.323 -1.040 1.00 0.00 C ATOM 644 OE1 GLU A 568 -6.061 -7.746 -1.076 1.00 0.00 O ATOM 645 OE2 GLU A 568 -8.117 -7.525 -1.904 1.00 0.00 O ATOM 0 H GLU A 568 -6.020 -3.046 1.179 1.00 0.00 H new ATOM 0 HA GLU A 568 -8.395 -3.676 -0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 568 -6.531 -4.919 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 568 -6.020 -5.211 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 568 -7.414 -7.029 1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 568 -8.712 -6.304 0.161 1.00 0.00 H new ATOM 652 N GLN A 569 -8.293 -4.450 2.983 1.00 0.00 N ATOM 653 CA GLN A 569 -9.096 -4.887 4.112 1.00 0.00 C ATOM 654 C GLN A 569 -10.308 -3.970 4.288 1.00 0.00 C ATOM 655 O GLN A 569 -11.399 -4.434 4.616 1.00 0.00 O ATOM 656 CB GLN A 569 -8.259 -4.941 5.392 1.00 0.00 C ATOM 657 CG GLN A 569 -7.381 -6.194 5.421 1.00 0.00 C ATOM 658 CD GLN A 569 -6.803 -6.426 6.818 1.00 0.00 C ATOM 659 OE1 GLN A 569 -7.515 -6.626 7.788 1.00 0.00 O ATOM 660 NE2 GLN A 569 -5.474 -6.387 6.866 1.00 0.00 N ATOM 0 H GLN A 569 -7.364 -4.107 3.227 1.00 0.00 H new ATOM 0 HA GLN A 569 -9.455 -5.896 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 569 -7.632 -4.052 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 569 -8.917 -4.933 6.261 1.00 0.00 H new ATOM 0 HG2 GLN A 569 -7.968 -7.061 5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 569 -6.570 -6.091 4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 569 -4.938 -6.215 6.016 1.00 0.00 H new ATOM 0 HE22 GLN A 569 -4.991 -6.529 7.753 1.00 0.00 H new ATOM 669 N ILE A 570 -10.076 -2.685 4.063 1.00 0.00 N ATOM 670 CA ILE A 570 -11.135 -1.699 4.193 1.00 0.00 C ATOM 671 C ILE A 570 -12.272 -2.049 3.230 1.00 0.00 C ATOM 672 O ILE A 570 -13.445 -1.937 3.583 1.00 0.00 O ATOM 673 CB ILE A 570 -10.579 -0.287 4.000 1.00 0.00 C ATOM 674 CG1 ILE A 570 -9.422 -0.017 4.964 1.00 0.00 C ATOM 675 CG2 ILE A 570 -11.687 0.761 4.127 1.00 0.00 C ATOM 676 CD1 ILE A 570 -8.493 1.069 4.416 1.00 0.00 C ATOM 0 H ILE A 570 -9.170 -2.304 3.791 1.00 0.00 H new ATOM 0 HA ILE A 570 -11.552 -1.718 5.200 1.00 0.00 H new ATOM 0 HB ILE A 570 -10.180 -0.213 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 570 -9.816 0.291 5.933 1.00 0.00 H new ATOM 0 HG13 ILE A 570 -8.858 -0.935 5.127 1.00 0.00 H new ATOM 0 HG21 ILE A 570 -11.265 1.756 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 570 -12.449 0.579 3.369 1.00 0.00 H new ATOM 0 HG23 ILE A 570 -12.138 0.696 5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 570 -7.679 1.241 5.121 1.00 0.00 H new ATOM 0 HD12 ILE A 570 -8.082 0.747 3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 570 -9.055 1.993 4.278 1.00 0.00 H new ATOM 688 N GLN A 571 -11.884 -2.465 2.033 1.00 0.00 N ATOM 689 CA GLN A 571 -12.857 -2.832 1.018 1.00 0.00 C ATOM 690 C GLN A 571 -13.667 -4.047 1.473 1.00 0.00 C ATOM 691 O GLN A 571 -14.842 -4.177 1.134 1.00 0.00 O ATOM 692 CB GLN A 571 -12.173 -3.100 -0.324 1.00 0.00 C ATOM 693 CG GLN A 571 -12.376 -1.928 -1.287 1.00 0.00 C ATOM 694 CD GLN A 571 -12.078 -0.595 -0.598 1.00 0.00 C ATOM 695 OE1 GLN A 571 -12.926 0.007 0.039 1.00 0.00 O ATOM 696 NE2 GLN A 571 -10.828 -0.169 -0.762 1.00 0.00 N ATOM 0 H GLN A 571 -10.910 -2.556 1.744 1.00 0.00 H new ATOM 0 HA GLN A 571 -13.542 -1.995 0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 571 -11.107 -3.265 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 571 -12.575 -4.012 -0.765 1.00 0.00 H new ATOM 0 HG2 GLN A 571 -11.725 -2.047 -2.153 1.00 0.00 H new ATOM 0 HG3 GLN A 571 -13.402 -1.929 -1.656 1.00 0.00 H new ATOM 0 HE21 GLN A 571 -10.168 -0.723 -1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 571 -10.530 0.711 -0.342 1.00 0.00 H new ATOM 705 N LYS A 572 -13.006 -4.908 2.234 1.00 0.00 N ATOM 706 CA LYS A 572 -13.651 -6.108 2.739 1.00 0.00 C ATOM 707 C LYS A 572 -14.641 -5.725 3.840 1.00 0.00 C ATOM 708 O LYS A 572 -14.247 -5.196 4.878 1.00 0.00 O ATOM 709 CB LYS A 572 -12.604 -7.132 3.182 1.00 0.00 C ATOM 710 CG LYS A 572 -12.906 -8.513 2.598 1.00 0.00 C ATOM 711 CD LYS A 572 -12.704 -9.608 3.647 1.00 0.00 C ATOM 712 CE LYS A 572 -12.796 -10.998 3.014 1.00 0.00 C ATOM 713 NZ LYS A 572 -12.411 -12.040 3.992 1.00 0.00 N ATOM 0 H LYS A 572 -12.031 -4.798 2.513 1.00 0.00 H new ATOM 0 HA LYS A 572 -14.225 -6.594 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 572 -11.614 -6.807 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 572 -12.584 -7.190 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 572 -13.932 -8.540 2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 572 -12.257 -8.700 1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 572 -11.731 -9.485 4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 572 -13.457 -9.510 4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 572 -13.812 -11.178 2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 572 -12.144 -11.051 2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 572 -12.479 -12.977 3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 572 -11.433 -11.877 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 572 -13.050 -12.000 4.812 1.00 0.00 H new