USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 611 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 39 TYR OH : rot 85:sc= -5.4! USER MOD Set 1.2: A 80 GLN : amide:sc= -0.463 K(o=-21,f=-23) USER MOD Set 1.3: A 83 HIS : no HD1:sc= -14.9! C(o=-21!,f=-27!) USER MOD Single : A 20 CYS SG : rot 180:sc= -2.06 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -142:sc= -16.1! (180deg=-24!) USER MOD Single : A 28 SER OG : rot 180:sc= -1.51 USER MOD Single : A 30 GLN : amide:sc= -0.998 X(o=-1,f=-1.5!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0706 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0806 USER MOD Single : A 33 GLN : amide:sc= -0.0729 X(o=-0.073,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.56! C(o=-1.6!,f=-7!) USER MOD Single : A 47 LYS NZ :NH3+ -122:sc= -0.0503 (180deg=-0.497) USER MOD Single : A 49 CYS SG : rot 80:sc= -3.06! USER MOD Single : A 52 MET CE :methyl -146:sc= -0.739 (180deg=-3.32!) USER MOD Single : A 57 THR OG1 : rot 180:sc= -1.72! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -169:sc= 1.75 USER MOD Single : A 67 THR OG1 : rot -51:sc= 0.111 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -176:sc= 0.262 (180deg=0.222) USER MOD Single : A 89 THR OG1 : rot 39:sc= 0.29 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 20 -1.378 13.011 -0.135 1.00 0.00 N ATOM 2 CA CYS A 20 -2.305 11.845 -0.061 1.00 0.00 C ATOM 3 C CYS A 20 -2.088 10.919 -1.260 1.00 0.00 C ATOM 4 O CYS A 20 -2.959 10.745 -2.089 1.00 0.00 O ATOM 5 CB CYS A 20 -3.708 12.452 -0.099 1.00 0.00 C ATOM 6 SG CYS A 20 -4.921 11.198 0.380 1.00 0.00 S ATOM 0 HA CYS A 20 -2.144 11.246 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.765 13.305 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.928 12.823 -1.100 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.114 11.714 0.350 1.00 0.00 H new ATOM 14 N LYS A 21 -0.931 10.323 -1.360 1.00 0.00 N ATOM 15 CA LYS A 21 -0.658 9.409 -2.506 1.00 0.00 C ATOM 16 C LYS A 21 -1.548 8.168 -2.412 1.00 0.00 C ATOM 17 O LYS A 21 -2.013 7.806 -1.350 1.00 0.00 O ATOM 18 CB LYS A 21 0.815 9.024 -2.365 1.00 0.00 C ATOM 19 CG LYS A 21 1.023 8.276 -1.047 1.00 0.00 C ATOM 20 CD LYS A 21 2.079 9.001 -0.210 1.00 0.00 C ATOM 21 CE LYS A 21 3.456 8.393 -0.486 1.00 0.00 C ATOM 22 NZ LYS A 21 4.348 8.974 0.556 1.00 0.00 N ATOM 0 H LYS A 21 -0.163 10.429 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.865 9.878 -3.468 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.120 8.397 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.439 9.917 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.084 8.219 -0.497 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.340 7.252 -1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.084 10.064 -0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.839 8.917 0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.428 7.305 -0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.804 8.643 -1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.312 8.604 0.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.360 10.010 0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.995 8.714 1.499 1.00 0.00 H new ATOM 36 N MET A 22 -1.790 7.513 -3.515 1.00 0.00 N ATOM 37 CA MET A 22 -2.651 6.297 -3.479 1.00 0.00 C ATOM 38 C MET A 22 -1.814 5.064 -3.143 1.00 0.00 C ATOM 39 O MET A 22 -0.661 5.163 -2.773 1.00 0.00 O ATOM 40 CB MET A 22 -3.243 6.178 -4.884 1.00 0.00 C ATOM 41 CG MET A 22 -2.149 5.823 -5.895 1.00 0.00 C ATOM 42 SD MET A 22 -2.801 4.597 -7.058 1.00 0.00 S ATOM 43 CE MET A 22 -1.522 4.766 -8.327 1.00 0.00 C ATOM 0 H MET A 22 -1.431 7.766 -4.435 1.00 0.00 H new ATOM 0 HA MET A 22 -3.428 6.370 -2.718 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.019 5.413 -4.895 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.717 7.118 -5.167 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.826 6.716 -6.430 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.274 5.426 -5.380 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.977 4.688 -9.315 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.036 5.737 -8.227 1.00 0.00 H new ATOM 0 HE3 MET A 22 -0.782 3.975 -8.205 1.00 0.00 H new ATOM 53 N PHE A 23 -2.387 3.900 -3.274 1.00 0.00 N ATOM 54 CA PHE A 23 -1.628 2.659 -2.968 1.00 0.00 C ATOM 55 C PHE A 23 -2.146 1.517 -3.841 1.00 0.00 C ATOM 56 O PHE A 23 -3.289 1.501 -4.252 1.00 0.00 O ATOM 57 CB PHE A 23 -1.894 2.389 -1.483 1.00 0.00 C ATOM 58 CG PHE A 23 -1.692 0.921 -1.171 1.00 0.00 C ATOM 59 CD1 PHE A 23 -2.661 -0.014 -1.545 1.00 0.00 C ATOM 60 CD2 PHE A 23 -0.534 0.498 -0.506 1.00 0.00 C ATOM 61 CE1 PHE A 23 -2.476 -1.371 -1.257 1.00 0.00 C ATOM 62 CE2 PHE A 23 -0.347 -0.858 -0.217 1.00 0.00 C ATOM 63 CZ PHE A 23 -1.319 -1.793 -0.591 1.00 0.00 C ATOM 0 H PHE A 23 -3.349 3.756 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.561 2.752 -3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.224 2.993 -0.871 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.912 2.685 -1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.554 0.311 -2.057 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.215 1.220 -0.216 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.225 -2.092 -1.548 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.547 -1.183 0.294 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.177 -2.840 -0.366 1.00 0.00 H new ATOM 73 N ILE A 24 -1.311 0.567 -4.132 1.00 0.00 N ATOM 74 CA ILE A 24 -1.740 -0.572 -4.983 1.00 0.00 C ATOM 75 C ILE A 24 -1.740 -1.856 -4.146 1.00 0.00 C ATOM 76 O ILE A 24 -0.820 -2.116 -3.397 1.00 0.00 O ATOM 77 CB ILE A 24 -0.692 -0.625 -6.099 1.00 0.00 C ATOM 78 CG1 ILE A 24 -1.039 0.401 -7.189 1.00 0.00 C ATOM 79 CG2 ILE A 24 -0.668 -2.024 -6.717 1.00 0.00 C ATOM 80 CD1 ILE A 24 -1.482 1.725 -6.557 1.00 0.00 C ATOM 0 H ILE A 24 -0.342 0.529 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.746 -0.463 -5.387 1.00 0.00 H new ATOM 0 HB ILE A 24 0.286 -0.393 -5.678 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.172 0.568 -7.829 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.834 0.011 -7.825 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.078 -2.058 -7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.416 -2.756 -5.950 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.649 -2.256 -7.132 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.724 2.440 -7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.362 1.556 -5.937 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.675 2.122 -5.941 1.00 0.00 H new ATOM 92 N GLY A 25 -2.772 -2.650 -4.248 1.00 0.00 N ATOM 93 CA GLY A 25 -2.830 -3.900 -3.434 1.00 0.00 C ATOM 94 C GLY A 25 -2.487 -5.121 -4.292 1.00 0.00 C ATOM 95 O GLY A 25 -2.943 -5.256 -5.410 1.00 0.00 O ATOM 0 H GLY A 25 -3.574 -2.489 -4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.133 -3.829 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.827 -4.017 -3.008 1.00 0.00 H new ATOM 99 N GLY A 26 -1.692 -6.015 -3.766 1.00 0.00 N ATOM 100 CA GLY A 26 -1.318 -7.239 -4.533 1.00 0.00 C ATOM 101 C GLY A 26 -0.633 -6.838 -5.835 1.00 0.00 C ATOM 102 O GLY A 26 -0.856 -7.426 -6.875 1.00 0.00 O ATOM 0 H GLY A 26 -1.284 -5.949 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.652 -7.864 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.207 -7.833 -4.746 1.00 0.00 H new ATOM 106 N LEU A 27 0.195 -5.837 -5.786 1.00 0.00 N ATOM 107 CA LEU A 27 0.895 -5.387 -7.018 1.00 0.00 C ATOM 108 C LEU A 27 1.758 -6.526 -7.579 1.00 0.00 C ATOM 109 O LEU A 27 2.175 -7.412 -6.858 1.00 0.00 O ATOM 110 CB LEU A 27 1.726 -4.166 -6.573 1.00 0.00 C ATOM 111 CG LEU A 27 3.234 -4.430 -6.688 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.980 -3.095 -6.636 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.688 -5.313 -5.523 1.00 0.00 C ATOM 0 H LEU A 27 0.419 -5.308 -4.943 1.00 0.00 H new ATOM 0 HA LEU A 27 0.217 -5.115 -7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.460 -3.303 -7.184 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.479 -3.914 -5.542 1.00 0.00 H new ATOM 0 HG LEU A 27 3.448 -4.936 -7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.052 -3.274 -6.717 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.654 -2.464 -7.462 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.766 -2.595 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.759 -5.501 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.479 -4.807 -4.580 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.150 -6.261 -5.554 1.00 0.00 H new ATOM 125 N SER A 28 2.019 -6.512 -8.860 1.00 0.00 N ATOM 126 CA SER A 28 2.847 -7.595 -9.471 1.00 0.00 C ATOM 127 C SER A 28 4.014 -7.956 -8.550 1.00 0.00 C ATOM 128 O SER A 28 4.685 -7.096 -8.016 1.00 0.00 O ATOM 129 CB SER A 28 3.362 -7.010 -10.785 1.00 0.00 C ATOM 130 OG SER A 28 2.615 -7.553 -11.866 1.00 0.00 O ATOM 0 H SER A 28 1.694 -5.797 -9.511 1.00 0.00 H new ATOM 0 HA SER A 28 2.275 -8.509 -9.629 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.270 -5.924 -10.774 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.421 -7.239 -10.908 1.00 0.00 H new ATOM 0 HG SER A 28 2.942 -7.178 -12.710 1.00 0.00 H new ATOM 136 N TRP A 29 4.256 -9.222 -8.357 1.00 0.00 N ATOM 137 CA TRP A 29 5.374 -9.641 -7.465 1.00 0.00 C ATOM 138 C TRP A 29 6.722 -9.493 -8.182 1.00 0.00 C ATOM 139 O TRP A 29 7.770 -9.576 -7.574 1.00 0.00 O ATOM 140 CB TRP A 29 5.083 -11.110 -7.134 1.00 0.00 C ATOM 141 CG TRP A 29 5.509 -11.984 -8.273 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.851 -12.109 -9.449 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.675 -12.853 -8.363 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.540 -12.999 -10.254 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.670 -13.485 -9.629 1.00 0.00 C ATOM 146 CE3 TRP A 29 7.726 -13.150 -7.477 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.673 -14.381 -10.002 1.00 0.00 C ATOM 148 CZ3 TRP A 29 8.736 -14.052 -7.849 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.710 -14.666 -9.108 1.00 0.00 C ATOM 0 H TRP A 29 3.728 -9.986 -8.779 1.00 0.00 H new ATOM 0 HA TRP A 29 5.439 -9.028 -6.566 1.00 0.00 H new ATOM 0 HB2 TRP A 29 5.612 -11.399 -6.226 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.019 -11.244 -6.940 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.938 -11.598 -9.716 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.248 -13.264 -11.195 1.00 0.00 H new ATOM 0 HE3 TRP A 29 7.757 -12.681 -6.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.648 -14.851 -10.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.538 -14.274 -7.160 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.490 -15.359 -9.388 1.00 0.00 H new ATOM 160 N GLN A 30 6.705 -9.284 -9.471 1.00 0.00 N ATOM 161 CA GLN A 30 7.979 -9.142 -10.214 1.00 0.00 C ATOM 162 C GLN A 30 8.159 -7.707 -10.704 1.00 0.00 C ATOM 163 O GLN A 30 9.218 -7.319 -11.157 1.00 0.00 O ATOM 164 CB GLN A 30 7.864 -10.111 -11.396 1.00 0.00 C ATOM 165 CG GLN A 30 7.093 -9.446 -12.544 1.00 0.00 C ATOM 166 CD GLN A 30 6.153 -10.467 -13.188 1.00 0.00 C ATOM 167 OE1 GLN A 30 5.789 -11.449 -12.573 1.00 0.00 O ATOM 168 NE2 GLN A 30 5.744 -10.276 -14.412 1.00 0.00 N ATOM 0 H GLN A 30 5.860 -9.206 -10.038 1.00 0.00 H new ATOM 0 HA GLN A 30 8.844 -9.366 -9.589 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.858 -10.404 -11.735 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.353 -11.021 -11.083 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.522 -8.597 -12.169 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.790 -9.058 -13.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.049 -9.451 -14.929 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.119 -10.951 -14.852 1.00 0.00 H new ATOM 177 N THR A 31 7.128 -6.929 -10.628 1.00 0.00 N ATOM 178 CA THR A 31 7.219 -5.527 -11.100 1.00 0.00 C ATOM 179 C THR A 31 8.265 -4.754 -10.297 1.00 0.00 C ATOM 180 O THR A 31 9.053 -5.320 -9.566 1.00 0.00 O ATOM 181 CB THR A 31 5.829 -4.937 -10.871 1.00 0.00 C ATOM 182 OG1 THR A 31 5.774 -3.630 -11.428 1.00 0.00 O ATOM 183 CG2 THR A 31 5.545 -4.868 -9.371 1.00 0.00 C ATOM 0 H THR A 31 6.218 -7.203 -10.257 1.00 0.00 H new ATOM 0 HA THR A 31 7.521 -5.470 -12.146 1.00 0.00 H new ATOM 0 HB THR A 31 5.081 -5.568 -11.351 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.882 -3.250 -11.284 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.553 -4.447 -9.208 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.588 -5.871 -8.946 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.291 -4.237 -8.888 1.00 0.00 H new ATOM 191 N THR A 32 8.266 -3.461 -10.432 1.00 0.00 N ATOM 192 CA THR A 32 9.246 -2.624 -9.683 1.00 0.00 C ATOM 193 C THR A 32 8.713 -1.197 -9.552 1.00 0.00 C ATOM 194 O THR A 32 7.559 -0.931 -9.823 1.00 0.00 O ATOM 195 CB THR A 32 10.525 -2.647 -10.523 1.00 0.00 C ATOM 196 OG1 THR A 32 11.583 -2.049 -9.787 1.00 0.00 O ATOM 197 CG2 THR A 32 10.300 -1.869 -11.819 1.00 0.00 C ATOM 0 H THR A 32 7.626 -2.941 -11.033 1.00 0.00 H new ATOM 0 HA THR A 32 9.424 -2.997 -8.674 1.00 0.00 H new ATOM 0 HB THR A 32 10.785 -3.678 -10.762 1.00 0.00 H new ATOM 0 HG1 THR A 32 12.404 -2.064 -10.323 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.211 -1.886 -12.416 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.488 -2.328 -12.383 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.040 -0.837 -11.583 1.00 0.00 H new ATOM 205 N GLN A 33 9.536 -0.276 -9.137 1.00 0.00 N ATOM 206 CA GLN A 33 9.059 1.123 -8.988 1.00 0.00 C ATOM 207 C GLN A 33 8.768 1.729 -10.357 1.00 0.00 C ATOM 208 O GLN A 33 7.627 1.920 -10.720 1.00 0.00 O ATOM 209 CB GLN A 33 10.189 1.879 -8.282 1.00 0.00 C ATOM 210 CG GLN A 33 10.789 1.001 -7.180 1.00 0.00 C ATOM 211 CD GLN A 33 11.253 1.879 -6.016 1.00 0.00 C ATOM 212 OE1 GLN A 33 12.428 2.156 -5.881 1.00 0.00 O ATOM 213 NE2 GLN A 33 10.375 2.329 -5.162 1.00 0.00 N ATOM 0 H GLN A 33 10.515 -0.432 -8.896 1.00 0.00 H new ATOM 0 HA GLN A 33 8.133 1.177 -8.415 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.960 2.154 -9.001 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.807 2.806 -7.854 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.049 0.281 -6.832 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.629 0.429 -7.574 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.388 2.097 -5.275 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.675 2.913 -4.382 1.00 0.00 H new ATOM 222 N GLU A 34 9.773 2.037 -11.125 1.00 0.00 N ATOM 223 CA GLU A 34 9.502 2.624 -12.457 1.00 0.00 C ATOM 224 C GLU A 34 8.448 1.799 -13.176 1.00 0.00 C ATOM 225 O GLU A 34 7.511 2.328 -13.731 1.00 0.00 O ATOM 226 CB GLU A 34 10.827 2.572 -13.202 1.00 0.00 C ATOM 227 CG GLU A 34 10.903 3.784 -14.116 1.00 0.00 C ATOM 228 CD GLU A 34 11.912 3.524 -15.236 1.00 0.00 C ATOM 229 OE1 GLU A 34 11.637 2.677 -16.069 1.00 0.00 O ATOM 230 OE2 GLU A 34 12.943 4.178 -15.240 1.00 0.00 O ATOM 0 H GLU A 34 10.757 1.909 -10.890 1.00 0.00 H new ATOM 0 HA GLU A 34 9.124 3.644 -12.391 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.659 2.573 -12.498 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.901 1.652 -13.782 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.921 3.994 -14.540 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.198 4.664 -13.545 1.00 0.00 H new ATOM 237 N GLY A 35 8.577 0.509 -13.159 1.00 0.00 N ATOM 238 CA GLY A 35 7.553 -0.326 -13.833 1.00 0.00 C ATOM 239 C GLY A 35 6.196 0.042 -13.243 1.00 0.00 C ATOM 240 O GLY A 35 5.176 -0.055 -13.892 1.00 0.00 O ATOM 0 H GLY A 35 9.339 -0.001 -12.713 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.563 -0.150 -14.909 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.762 -1.385 -13.681 1.00 0.00 H new ATOM 244 N LEU A 36 6.177 0.505 -12.022 1.00 0.00 N ATOM 245 CA LEU A 36 4.902 0.915 -11.419 1.00 0.00 C ATOM 246 C LEU A 36 4.627 2.350 -11.879 1.00 0.00 C ATOM 247 O LEU A 36 3.499 2.739 -12.108 1.00 0.00 O ATOM 248 CB LEU A 36 5.159 0.793 -9.912 1.00 0.00 C ATOM 249 CG LEU A 36 4.611 2.000 -9.169 1.00 0.00 C ATOM 250 CD1 LEU A 36 3.135 2.176 -9.519 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.768 1.761 -7.669 1.00 0.00 C ATOM 0 H LEU A 36 6.997 0.613 -11.425 1.00 0.00 H new ATOM 0 HA LEU A 36 4.028 0.325 -11.696 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.692 -0.116 -9.532 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.230 0.703 -9.728 1.00 0.00 H new ATOM 0 HG LEU A 36 5.154 2.901 -9.454 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.736 3.041 -8.989 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.032 2.329 -10.593 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.582 1.284 -9.225 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.379 2.619 -7.121 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.214 0.867 -7.383 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.823 1.626 -7.430 1.00 0.00 H new ATOM 263 N ARG A 37 5.666 3.123 -12.067 1.00 0.00 N ATOM 264 CA ARG A 37 5.479 4.502 -12.566 1.00 0.00 C ATOM 265 C ARG A 37 4.915 4.410 -13.970 1.00 0.00 C ATOM 266 O ARG A 37 4.184 5.258 -14.439 1.00 0.00 O ATOM 267 CB ARG A 37 6.877 5.116 -12.580 1.00 0.00 C ATOM 268 CG ARG A 37 7.471 5.020 -11.179 1.00 0.00 C ATOM 269 CD ARG A 37 6.931 6.167 -10.326 1.00 0.00 C ATOM 270 NE ARG A 37 7.305 7.403 -11.067 1.00 0.00 N ATOM 271 CZ ARG A 37 8.550 7.619 -11.388 1.00 0.00 C ATOM 272 NH1 ARG A 37 9.482 7.535 -10.478 1.00 0.00 N ATOM 273 NH2 ARG A 37 8.864 7.916 -12.619 1.00 0.00 N ATOM 0 H ARG A 37 6.634 2.851 -11.894 1.00 0.00 H new ATOM 0 HA ARG A 37 4.800 5.102 -11.960 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.512 4.593 -13.295 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.829 6.157 -12.899 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.214 4.062 -10.727 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.559 5.068 -11.228 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.851 6.092 -10.202 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.368 6.157 -9.328 1.00 0.00 H new ATOM 0 HE ARG A 37 6.587 8.081 -11.324 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.236 7.300 -9.516 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.456 7.704 -10.729 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.135 7.979 -13.330 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.838 8.085 -12.870 1.00 0.00 H new ATOM 287 N GLU A 38 5.252 3.344 -14.620 1.00 0.00 N ATOM 288 CA GLU A 38 4.765 3.092 -15.986 1.00 0.00 C ATOM 289 C GLU A 38 3.454 2.301 -15.899 1.00 0.00 C ATOM 290 O GLU A 38 2.712 2.186 -16.854 1.00 0.00 O ATOM 291 CB GLU A 38 5.902 2.293 -16.660 1.00 0.00 C ATOM 292 CG GLU A 38 5.620 0.788 -16.632 1.00 0.00 C ATOM 293 CD GLU A 38 5.006 0.356 -17.965 1.00 0.00 C ATOM 294 OE1 GLU A 38 5.734 0.315 -18.944 1.00 0.00 O ATOM 295 OE2 GLU A 38 3.820 0.074 -17.985 1.00 0.00 O ATOM 0 H GLU A 38 5.863 2.617 -14.248 1.00 0.00 H new ATOM 0 HA GLU A 38 4.543 3.992 -16.559 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.019 2.624 -17.692 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.844 2.498 -16.151 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.543 0.238 -16.450 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.941 0.550 -15.813 1.00 0.00 H new ATOM 302 N TYR A 39 3.175 1.752 -14.742 1.00 0.00 N ATOM 303 CA TYR A 39 1.933 0.965 -14.555 1.00 0.00 C ATOM 304 C TYR A 39 0.748 1.901 -14.301 1.00 0.00 C ATOM 305 O TYR A 39 -0.388 1.575 -14.584 1.00 0.00 O ATOM 306 CB TYR A 39 2.211 0.095 -13.329 1.00 0.00 C ATOM 307 CG TYR A 39 1.124 -0.939 -13.172 1.00 0.00 C ATOM 308 CD1 TYR A 39 -0.061 -0.610 -12.508 1.00 0.00 C ATOM 309 CD2 TYR A 39 1.308 -2.229 -13.680 1.00 0.00 C ATOM 310 CE1 TYR A 39 -1.067 -1.568 -12.350 1.00 0.00 C ATOM 311 CE2 TYR A 39 0.302 -3.189 -13.526 1.00 0.00 C ATOM 312 CZ TYR A 39 -0.884 -2.860 -12.861 1.00 0.00 C ATOM 313 OH TYR A 39 -1.870 -3.811 -12.708 1.00 0.00 O ATOM 0 H TYR A 39 3.767 1.821 -13.914 1.00 0.00 H new ATOM 0 HA TYR A 39 1.677 0.369 -15.431 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.179 -0.396 -13.433 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.264 0.717 -12.436 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.200 0.387 -12.116 1.00 0.00 H new ATOM 0 HD2 TYR A 39 2.225 -2.484 -14.190 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.982 -1.313 -11.836 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.441 -4.185 -13.921 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.530 -3.717 -13.427 1.00 0.00 H new ATOM 323 N PHE A 40 1.007 3.066 -13.772 1.00 0.00 N ATOM 324 CA PHE A 40 -0.098 4.030 -13.501 1.00 0.00 C ATOM 325 C PHE A 40 0.163 5.341 -14.239 1.00 0.00 C ATOM 326 O PHE A 40 -0.745 6.104 -14.508 1.00 0.00 O ATOM 327 CB PHE A 40 -0.087 4.241 -11.989 1.00 0.00 C ATOM 328 CG PHE A 40 -0.944 3.180 -11.351 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.336 3.231 -11.489 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.347 2.134 -10.641 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.131 2.236 -10.914 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.143 1.136 -10.069 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.534 1.187 -10.203 1.00 0.00 C ATOM 0 H PHE A 40 1.939 3.393 -13.515 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.065 3.661 -13.843 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.932 4.185 -11.606 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.466 5.233 -11.742 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.795 4.039 -12.039 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.727 2.097 -10.534 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.205 2.276 -11.018 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.683 0.325 -9.523 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.148 0.418 -9.758 1.00 0.00 H new ATOM 343 N GLY A 41 1.392 5.599 -14.589 1.00 0.00 N ATOM 344 CA GLY A 41 1.701 6.850 -15.331 1.00 0.00 C ATOM 345 C GLY A 41 1.303 6.665 -16.798 1.00 0.00 C ATOM 346 O GLY A 41 1.495 7.538 -17.621 1.00 0.00 O ATOM 0 H GLY A 41 2.193 4.999 -14.393 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.160 7.690 -14.896 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.763 7.082 -15.255 1.00 0.00 H new ATOM 350 N GLN A 42 0.750 5.526 -17.128 1.00 0.00 N ATOM 351 CA GLN A 42 0.339 5.267 -18.529 1.00 0.00 C ATOM 352 C GLN A 42 -0.896 6.099 -18.873 1.00 0.00 C ATOM 353 O GLN A 42 -0.897 6.861 -19.819 1.00 0.00 O ATOM 354 CB GLN A 42 0.014 3.773 -18.574 1.00 0.00 C ATOM 355 CG GLN A 42 -0.804 3.463 -19.829 1.00 0.00 C ATOM 356 CD GLN A 42 0.065 3.674 -21.069 1.00 0.00 C ATOM 357 OE1 GLN A 42 1.111 4.288 -20.995 1.00 0.00 O ATOM 358 NE2 GLN A 42 -0.326 3.188 -22.216 1.00 0.00 N ATOM 0 H GLN A 42 0.567 4.762 -16.477 1.00 0.00 H new ATOM 0 HA GLN A 42 1.113 5.535 -19.248 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.935 3.190 -18.575 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.545 3.485 -17.683 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -1.165 2.435 -19.796 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -1.681 4.108 -19.873 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.204 2.672 -22.279 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.246 3.324 -23.049 1.00 0.00 H new ATOM 367 N PHE A 43 -1.947 5.964 -18.111 1.00 0.00 N ATOM 368 CA PHE A 43 -3.170 6.765 -18.410 1.00 0.00 C ATOM 369 C PHE A 43 -3.178 8.052 -17.587 1.00 0.00 C ATOM 370 O PHE A 43 -4.176 8.741 -17.506 1.00 0.00 O ATOM 371 CB PHE A 43 -4.380 5.883 -18.060 1.00 0.00 C ATOM 372 CG PHE A 43 -4.161 5.095 -16.783 1.00 0.00 C ATOM 373 CD1 PHE A 43 -3.518 5.672 -15.679 1.00 0.00 C ATOM 374 CD2 PHE A 43 -4.630 3.777 -16.706 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.344 4.927 -14.502 1.00 0.00 C ATOM 376 CE2 PHE A 43 -4.457 3.036 -15.531 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.815 3.609 -14.431 1.00 0.00 C ATOM 0 H PHE A 43 -2.013 5.343 -17.305 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.200 7.056 -19.460 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.265 6.509 -17.952 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.576 5.194 -18.882 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.157 6.688 -15.734 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.126 3.332 -17.555 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.847 5.370 -13.651 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.820 2.020 -15.475 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.681 3.036 -13.525 1.00 0.00 H new ATOM 387 N GLY A 44 -2.074 8.389 -16.980 1.00 0.00 N ATOM 388 CA GLY A 44 -2.028 9.639 -16.170 1.00 0.00 C ATOM 389 C GLY A 44 -0.592 10.162 -16.102 1.00 0.00 C ATOM 390 O GLY A 44 -0.004 10.529 -17.100 1.00 0.00 O ATOM 0 H GLY A 44 -1.205 7.856 -17.009 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.679 10.393 -16.612 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.402 9.445 -15.165 1.00 0.00 H new ATOM 394 N GLU A 45 -0.028 10.195 -14.928 1.00 0.00 N ATOM 395 CA GLU A 45 1.365 10.687 -14.773 1.00 0.00 C ATOM 396 C GLU A 45 1.769 10.609 -13.300 1.00 0.00 C ATOM 397 O GLU A 45 1.342 11.403 -12.485 1.00 0.00 O ATOM 398 CB GLU A 45 1.342 12.137 -15.259 1.00 0.00 C ATOM 399 CG GLU A 45 0.242 12.907 -14.526 1.00 0.00 C ATOM 400 CD GLU A 45 0.820 14.207 -13.960 1.00 0.00 C ATOM 401 OE1 GLU A 45 1.560 14.131 -12.993 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.510 15.254 -14.502 1.00 0.00 O ATOM 0 H GLU A 45 -0.478 9.899 -14.062 1.00 0.00 H new ATOM 0 HA GLU A 45 2.085 10.095 -15.339 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.309 12.606 -15.080 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.167 12.168 -16.334 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.579 13.128 -15.208 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.168 12.298 -13.721 1.00 0.00 H new ATOM 409 N VAL A 46 2.572 9.644 -12.949 1.00 0.00 N ATOM 410 CA VAL A 46 2.986 9.499 -11.524 1.00 0.00 C ATOM 411 C VAL A 46 4.261 10.290 -11.234 1.00 0.00 C ATOM 412 O VAL A 46 5.107 10.469 -12.086 1.00 0.00 O ATOM 413 CB VAL A 46 3.221 7.999 -11.323 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.127 7.459 -12.432 1.00 0.00 C ATOM 415 CG2 VAL A 46 3.890 7.768 -9.967 1.00 0.00 C ATOM 0 H VAL A 46 2.960 8.949 -13.587 1.00 0.00 H new ATOM 0 HA VAL A 46 2.227 9.889 -10.846 1.00 0.00 H new ATOM 0 HB VAL A 46 2.264 7.479 -11.357 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.289 6.392 -12.282 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.653 7.621 -13.400 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.085 7.979 -12.405 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.058 6.701 -9.821 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.845 8.293 -9.938 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.244 8.145 -9.174 1.00 0.00 H new ATOM 425 N LYS A 47 4.398 10.760 -10.025 1.00 0.00 N ATOM 426 CA LYS A 47 5.610 11.539 -9.650 1.00 0.00 C ATOM 427 C LYS A 47 6.504 10.703 -8.733 1.00 0.00 C ATOM 428 O LYS A 47 7.713 10.723 -8.841 1.00 0.00 O ATOM 429 CB LYS A 47 5.078 12.762 -8.902 1.00 0.00 C ATOM 430 CG LYS A 47 4.841 13.905 -9.890 1.00 0.00 C ATOM 431 CD LYS A 47 5.768 15.073 -9.547 1.00 0.00 C ATOM 432 CE LYS A 47 6.931 15.113 -10.540 1.00 0.00 C ATOM 433 NZ LYS A 47 7.927 14.142 -10.005 1.00 0.00 N ATOM 0 H LYS A 47 3.717 10.636 -9.276 1.00 0.00 H new ATOM 0 HA LYS A 47 6.208 11.819 -10.517 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.149 12.512 -8.390 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.790 13.071 -8.137 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.028 13.565 -10.909 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.801 14.227 -9.848 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.215 16.012 -9.581 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.147 14.963 -8.531 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.605 14.833 -11.542 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.355 16.115 -10.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.831 14.628 -9.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.577 13.744 -9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.069 13.375 -10.693 1.00 0.00 H new ATOM 447 N GLU A 48 5.915 9.968 -7.827 1.00 0.00 N ATOM 448 CA GLU A 48 6.735 9.132 -6.901 1.00 0.00 C ATOM 449 C GLU A 48 5.966 7.876 -6.486 1.00 0.00 C ATOM 450 O GLU A 48 4.755 7.882 -6.385 1.00 0.00 O ATOM 451 CB GLU A 48 6.996 10.021 -5.687 1.00 0.00 C ATOM 452 CG GLU A 48 8.216 9.499 -4.928 1.00 0.00 C ATOM 453 CD GLU A 48 9.344 10.529 -5.005 1.00 0.00 C ATOM 454 OE1 GLU A 48 10.041 10.542 -6.006 1.00 0.00 O ATOM 455 OE2 GLU A 48 9.490 11.288 -4.061 1.00 0.00 O ATOM 0 H GLU A 48 4.906 9.910 -7.688 1.00 0.00 H new ATOM 0 HA GLU A 48 7.660 8.795 -7.369 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.165 11.050 -6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.123 10.029 -5.034 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.955 9.307 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.545 8.551 -5.355 1.00 0.00 H new ATOM 462 N CYS A 49 6.661 6.798 -6.245 1.00 0.00 N ATOM 463 CA CYS A 49 5.973 5.538 -5.837 1.00 0.00 C ATOM 464 C CYS A 49 6.890 4.682 -4.955 1.00 0.00 C ATOM 465 O CYS A 49 8.088 4.880 -4.913 1.00 0.00 O ATOM 466 CB CYS A 49 5.666 4.817 -7.151 1.00 0.00 C ATOM 467 SG CYS A 49 7.200 4.166 -7.861 1.00 0.00 S ATOM 0 H CYS A 49 7.677 6.734 -6.313 1.00 0.00 H new ATOM 0 HA CYS A 49 5.073 5.732 -5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.961 4.004 -6.975 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.192 5.504 -7.852 1.00 0.00 H new ATOM 0 HG CYS A 49 7.520 3.058 -7.261 1.00 0.00 H new ATOM 473 N LEU A 50 6.336 3.721 -4.265 1.00 0.00 N ATOM 474 CA LEU A 50 7.173 2.839 -3.405 1.00 0.00 C ATOM 475 C LEU A 50 6.690 1.390 -3.530 1.00 0.00 C ATOM 476 O LEU A 50 5.541 1.087 -3.303 1.00 0.00 O ATOM 477 CB LEU A 50 7.018 3.399 -1.977 1.00 0.00 C ATOM 478 CG LEU A 50 6.302 2.413 -1.042 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.193 1.194 -0.798 1.00 0.00 C ATOM 480 CD2 LEU A 50 6.017 3.108 0.290 1.00 0.00 C ATOM 0 H LEU A 50 5.338 3.510 -4.261 1.00 0.00 H new ATOM 0 HA LEU A 50 8.224 2.828 -3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.002 3.632 -1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.459 4.334 -2.014 1.00 0.00 H new ATOM 0 HG LEU A 50 5.367 2.088 -1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.682 0.497 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.405 0.702 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.128 1.513 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.509 2.415 0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.956 3.427 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.383 3.978 0.118 1.00 0.00 H new ATOM 492 N VAL A 51 7.555 0.492 -3.899 1.00 0.00 N ATOM 493 CA VAL A 51 7.116 -0.927 -4.044 1.00 0.00 C ATOM 494 C VAL A 51 7.775 -1.819 -2.996 1.00 0.00 C ATOM 495 O VAL A 51 8.957 -1.723 -2.728 1.00 0.00 O ATOM 496 CB VAL A 51 7.558 -1.347 -5.443 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.258 -2.836 -5.640 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.793 -0.530 -6.484 1.00 0.00 C ATOM 0 H VAL A 51 8.538 0.672 -4.105 1.00 0.00 H new ATOM 0 HA VAL A 51 6.039 -1.023 -3.903 1.00 0.00 H new ATOM 0 HB VAL A 51 8.627 -1.171 -5.559 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.572 -3.141 -6.638 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.800 -3.418 -4.895 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.188 -3.010 -5.527 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.108 -0.829 -7.484 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.723 -0.708 -6.372 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.002 0.530 -6.340 1.00 0.00 H new ATOM 508 N MET A 52 7.013 -2.699 -2.412 1.00 0.00 N ATOM 509 CA MET A 52 7.570 -3.622 -1.392 1.00 0.00 C ATOM 510 C MET A 52 7.063 -5.040 -1.681 1.00 0.00 C ATOM 511 O MET A 52 5.987 -5.226 -2.218 1.00 0.00 O ATOM 512 CB MET A 52 7.052 -3.079 -0.052 1.00 0.00 C ATOM 513 CG MET A 52 6.656 -4.225 0.882 1.00 0.00 C ATOM 514 SD MET A 52 6.588 -3.619 2.588 1.00 0.00 S ATOM 515 CE MET A 52 8.267 -2.946 2.662 1.00 0.00 C ATOM 0 H MET A 52 6.018 -2.818 -2.601 1.00 0.00 H new ATOM 0 HA MET A 52 8.659 -3.675 -1.389 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.822 -2.468 0.420 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.193 -2.431 -0.225 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.687 -4.628 0.589 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.377 -5.039 0.802 1.00 0.00 H new ATOM 0 HE1 MET A 52 8.665 -3.071 3.669 1.00 0.00 H new ATOM 0 HE2 MET A 52 8.903 -3.475 1.952 1.00 0.00 H new ATOM 0 HE3 MET A 52 8.245 -1.886 2.410 1.00 0.00 H new ATOM 525 N ARG A 53 7.827 -6.037 -1.335 1.00 0.00 N ATOM 526 CA ARG A 53 7.391 -7.430 -1.597 1.00 0.00 C ATOM 527 C ARG A 53 7.940 -8.377 -0.528 1.00 0.00 C ATOM 528 O ARG A 53 9.093 -8.310 -0.154 1.00 0.00 O ATOM 529 CB ARG A 53 7.964 -7.777 -2.974 1.00 0.00 C ATOM 530 CG ARG A 53 9.409 -7.281 -3.071 1.00 0.00 C ATOM 531 CD ARG A 53 10.051 -7.818 -4.354 1.00 0.00 C ATOM 532 NE ARG A 53 11.072 -6.798 -4.727 1.00 0.00 N ATOM 533 CZ ARG A 53 12.272 -7.172 -5.075 1.00 0.00 C ATOM 534 NH1 ARG A 53 13.043 -7.781 -4.215 1.00 0.00 N ATOM 535 NH2 ARG A 53 12.702 -6.938 -6.285 1.00 0.00 N ATOM 0 H ARG A 53 8.736 -5.944 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 53 6.306 -7.529 -1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.928 -8.855 -3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.359 -7.319 -3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 53 9.431 -6.191 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.977 -7.612 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.509 -8.793 -4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.311 -7.943 -5.144 1.00 0.00 H new ATOM 0 HE ARG A 53 10.832 -5.807 -4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.707 -7.965 -3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.981 -8.073 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.100 -6.463 -6.957 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.640 -7.230 -6.558 1.00 0.00 H new ATOM 549 N ASP A 54 7.116 -9.261 -0.036 1.00 0.00 N ATOM 550 CA ASP A 54 7.579 -10.218 1.009 1.00 0.00 C ATOM 551 C ASP A 54 6.489 -11.264 1.277 1.00 0.00 C ATOM 552 O ASP A 54 5.421 -11.200 0.700 1.00 0.00 O ATOM 553 CB ASP A 54 7.817 -9.360 2.251 1.00 0.00 C ATOM 554 CG ASP A 54 9.306 -9.375 2.604 1.00 0.00 C ATOM 555 OD1 ASP A 54 10.002 -10.248 2.112 1.00 0.00 O ATOM 556 OD2 ASP A 54 9.725 -8.513 3.358 1.00 0.00 O ATOM 0 H ASP A 54 6.140 -9.362 -0.313 1.00 0.00 H new ATOM 0 HA ASP A 54 8.477 -10.759 0.712 1.00 0.00 H new ATOM 0 HB2 ASP A 54 7.486 -8.338 2.069 1.00 0.00 H new ATOM 0 HB3 ASP A 54 7.230 -9.741 3.087 1.00 0.00 H new ATOM 561 N PRO A 55 6.791 -12.195 2.148 1.00 0.00 N ATOM 562 CA PRO A 55 5.817 -13.259 2.491 1.00 0.00 C ATOM 563 C PRO A 55 4.548 -12.645 3.089 1.00 0.00 C ATOM 564 O PRO A 55 4.500 -11.470 3.393 1.00 0.00 O ATOM 565 CB PRO A 55 6.577 -14.089 3.530 1.00 0.00 C ATOM 566 CG PRO A 55 7.970 -13.463 3.741 1.00 0.00 C ATOM 567 CD PRO A 55 8.104 -12.236 2.831 1.00 0.00 C ATOM 0 HA PRO A 55 5.486 -13.848 1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.027 -14.112 4.471 1.00 0.00 H new ATOM 0 HB3 PRO A 55 6.674 -15.121 3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.100 -13.175 4.784 1.00 0.00 H new ATOM 0 HG3 PRO A 55 8.749 -14.190 3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 55 8.292 -11.327 3.402 1.00 0.00 H new ATOM 0 HD3 PRO A 55 8.926 -12.344 2.123 1.00 0.00 H new ATOM 575 N LEU A 56 3.515 -13.426 3.249 1.00 0.00 N ATOM 576 CA LEU A 56 2.254 -12.881 3.808 1.00 0.00 C ATOM 577 C LEU A 56 2.247 -12.970 5.340 1.00 0.00 C ATOM 578 O LEU A 56 1.910 -12.013 6.008 1.00 0.00 O ATOM 579 CB LEU A 56 1.130 -13.731 3.194 1.00 0.00 C ATOM 580 CG LEU A 56 1.266 -15.197 3.619 1.00 0.00 C ATOM 581 CD1 LEU A 56 0.526 -15.421 4.938 1.00 0.00 C ATOM 582 CD2 LEU A 56 0.651 -16.093 2.541 1.00 0.00 C ATOM 0 H LEU A 56 3.494 -14.419 3.015 1.00 0.00 H new ATOM 0 HA LEU A 56 2.130 -11.825 3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.161 -13.344 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.164 -13.658 2.107 1.00 0.00 H new ATOM 0 HG LEU A 56 2.321 -15.440 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.624 -16.464 5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.954 -14.780 5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.529 -15.178 4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.745 -17.137 2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.403 -15.844 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.172 -15.936 1.597 1.00 0.00 H new ATOM 594 N THR A 57 2.622 -14.099 5.896 1.00 0.00 N ATOM 595 CA THR A 57 2.643 -14.255 7.390 1.00 0.00 C ATOM 596 C THR A 57 1.554 -13.394 8.044 1.00 0.00 C ATOM 597 O THR A 57 0.409 -13.788 8.137 1.00 0.00 O ATOM 598 CB THR A 57 4.042 -13.802 7.838 1.00 0.00 C ATOM 599 OG1 THR A 57 3.971 -13.322 9.174 1.00 0.00 O ATOM 600 CG2 THR A 57 4.568 -12.687 6.926 1.00 0.00 C ATOM 0 H THR A 57 2.917 -14.926 5.376 1.00 0.00 H new ATOM 0 HA THR A 57 2.443 -15.284 7.687 1.00 0.00 H new ATOM 0 HB THR A 57 4.723 -14.651 7.779 1.00 0.00 H new ATOM 0 HG1 THR A 57 4.861 -13.033 9.466 1.00 0.00 H new ATOM 0 HG21 THR A 57 5.559 -12.381 7.260 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.628 -13.053 5.901 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.891 -11.833 6.967 1.00 0.00 H new ATOM 608 N LYS A 58 1.902 -12.215 8.486 1.00 0.00 N ATOM 609 CA LYS A 58 0.900 -11.324 9.116 1.00 0.00 C ATOM 610 C LYS A 58 1.122 -9.882 8.647 1.00 0.00 C ATOM 611 O LYS A 58 0.509 -8.954 9.139 1.00 0.00 O ATOM 612 CB LYS A 58 1.127 -11.453 10.624 1.00 0.00 C ATOM 613 CG LYS A 58 2.598 -11.184 10.958 1.00 0.00 C ATOM 614 CD LYS A 58 2.793 -9.697 11.251 1.00 0.00 C ATOM 615 CE LYS A 58 4.259 -9.321 11.026 1.00 0.00 C ATOM 616 NZ LYS A 58 4.258 -7.837 10.891 1.00 0.00 N ATOM 0 H LYS A 58 2.846 -11.833 8.435 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.122 -11.593 8.848 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.490 -10.748 11.158 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.847 -12.452 10.958 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.900 -11.778 11.821 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.232 -11.487 10.125 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.150 -9.100 10.604 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.503 -9.477 12.279 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.882 -9.641 11.861 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.656 -9.799 10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.230 -7.502 10.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.662 -7.562 10.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.881 -7.410 11.761 1.00 0.00 H new ATOM 630 N ARG A 59 1.997 -9.691 7.696 1.00 0.00 N ATOM 631 CA ARG A 59 2.272 -8.321 7.185 1.00 0.00 C ATOM 632 C ARG A 59 1.664 -8.142 5.791 1.00 0.00 C ATOM 633 O ARG A 59 0.842 -8.924 5.356 1.00 0.00 O ATOM 634 CB ARG A 59 3.798 -8.231 7.120 1.00 0.00 C ATOM 635 CG ARG A 59 4.347 -9.334 6.206 1.00 0.00 C ATOM 636 CD ARG A 59 4.702 -8.749 4.843 1.00 0.00 C ATOM 637 NE ARG A 59 5.913 -7.916 5.082 1.00 0.00 N ATOM 638 CZ ARG A 59 5.794 -6.629 5.265 1.00 0.00 C ATOM 639 NH1 ARG A 59 5.273 -5.884 4.330 1.00 0.00 N ATOM 640 NH2 ARG A 59 6.194 -6.090 6.385 1.00 0.00 N ATOM 0 H ARG A 59 2.536 -10.433 7.249 1.00 0.00 H new ATOM 0 HA ARG A 59 1.840 -7.546 7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.098 -7.253 6.744 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.220 -8.332 8.120 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.229 -9.787 6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.606 -10.125 6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.902 -9.536 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.883 -8.149 4.446 1.00 0.00 H new ATOM 0 HE ARG A 59 6.835 -8.351 5.103 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.959 -6.307 3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.180 -4.878 4.472 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.599 -6.675 7.116 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.101 -5.084 6.529 1.00 0.00 H new ATOM 654 N SER A 60 2.067 -7.121 5.087 1.00 0.00 N ATOM 655 CA SER A 60 1.522 -6.891 3.724 1.00 0.00 C ATOM 656 C SER A 60 1.761 -8.125 2.849 1.00 0.00 C ATOM 657 O SER A 60 2.098 -9.185 3.337 1.00 0.00 O ATOM 658 CB SER A 60 2.299 -5.692 3.183 1.00 0.00 C ATOM 659 OG SER A 60 1.408 -4.831 2.484 1.00 0.00 O ATOM 0 H SER A 60 2.753 -6.434 5.400 1.00 0.00 H new ATOM 0 HA SER A 60 0.448 -6.708 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 60 2.776 -5.153 4.002 1.00 0.00 H new ATOM 0 HB3 SER A 60 3.094 -6.029 2.518 1.00 0.00 H new ATOM 0 HG SER A 60 1.923 -4.159 1.990 1.00 0.00 H new ATOM 665 N ARG A 61 1.594 -7.994 1.561 1.00 0.00 N ATOM 666 CA ARG A 61 1.820 -9.162 0.661 1.00 0.00 C ATOM 667 C ARG A 61 2.285 -8.689 -0.720 1.00 0.00 C ATOM 668 O ARG A 61 2.044 -9.334 -1.720 1.00 0.00 O ATOM 669 CB ARG A 61 0.462 -9.858 0.561 1.00 0.00 C ATOM 670 CG ARG A 61 -0.586 -8.871 0.045 1.00 0.00 C ATOM 671 CD ARG A 61 -1.964 -9.537 0.060 1.00 0.00 C ATOM 672 NE ARG A 61 -2.914 -8.466 -0.348 1.00 0.00 N ATOM 673 CZ ARG A 61 -4.047 -8.324 0.285 1.00 0.00 C ATOM 674 NH1 ARG A 61 -4.090 -8.471 1.581 1.00 0.00 N ATOM 675 NH2 ARG A 61 -5.134 -8.036 -0.377 1.00 0.00 N ATOM 0 H ARG A 61 1.312 -7.132 1.094 1.00 0.00 H new ATOM 0 HA ARG A 61 2.592 -9.830 1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.530 -10.715 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.166 -10.240 1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.596 -7.976 0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.335 -8.553 -0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.002 -10.381 -0.628 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -2.205 -9.922 1.051 1.00 0.00 H new ATOM 0 HE ARG A 61 -2.680 -7.844 -1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.240 -8.696 2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.974 -8.361 2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.099 -7.922 -1.390 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.019 -7.925 0.119 1.00 0.00 H new ATOM 689 N GLY A 62 2.948 -7.566 -0.784 1.00 0.00 N ATOM 690 CA GLY A 62 3.421 -7.059 -2.101 1.00 0.00 C ATOM 691 C GLY A 62 2.468 -5.972 -2.597 1.00 0.00 C ATOM 692 O GLY A 62 1.377 -6.251 -3.054 1.00 0.00 O ATOM 0 H GLY A 62 3.181 -6.980 0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.430 -6.659 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.467 -7.875 -2.822 1.00 0.00 H new ATOM 696 N PHE A 63 2.869 -4.736 -2.510 1.00 0.00 N ATOM 697 CA PHE A 63 1.980 -3.635 -2.978 1.00 0.00 C ATOM 698 C PHE A 63 2.805 -2.541 -3.653 1.00 0.00 C ATOM 699 O PHE A 63 3.950 -2.746 -4.007 1.00 0.00 O ATOM 700 CB PHE A 63 1.306 -3.099 -1.714 1.00 0.00 C ATOM 701 CG PHE A 63 2.357 -2.684 -0.712 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.856 -3.616 0.205 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.826 -1.365 -0.696 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.825 -3.229 1.139 1.00 0.00 C ATOM 705 CE2 PHE A 63 3.794 -0.978 0.237 1.00 0.00 C ATOM 706 CZ PHE A 63 4.294 -1.910 1.155 1.00 0.00 C ATOM 0 H PHE A 63 3.771 -4.440 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 63 1.250 -3.979 -3.711 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.671 -2.249 -1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.661 -3.864 -1.282 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.494 -4.633 0.192 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.441 -0.646 -1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.210 -3.948 1.847 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.156 0.040 0.249 1.00 0.00 H new ATOM 0 HZ PHE A 63 5.041 -1.611 1.875 1.00 0.00 H new ATOM 716 N GLY A 64 2.239 -1.382 -3.837 1.00 0.00 N ATOM 717 CA GLY A 64 3.004 -0.286 -4.492 1.00 0.00 C ATOM 718 C GLY A 64 2.333 1.061 -4.219 1.00 0.00 C ATOM 719 O GLY A 64 1.243 1.329 -4.675 1.00 0.00 O ATOM 0 H GLY A 64 1.285 -1.147 -3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.028 -0.273 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.059 -0.462 -5.566 1.00 0.00 H new ATOM 723 N PHE A 65 2.991 1.919 -3.491 1.00 0.00 N ATOM 724 CA PHE A 65 2.411 3.255 -3.196 1.00 0.00 C ATOM 725 C PHE A 65 2.682 4.186 -4.372 1.00 0.00 C ATOM 726 O PHE A 65 3.721 4.122 -4.994 1.00 0.00 O ATOM 727 CB PHE A 65 3.165 3.737 -1.961 1.00 0.00 C ATOM 728 CG PHE A 65 2.474 3.241 -0.713 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.204 3.724 -0.363 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.112 2.298 0.100 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.581 3.261 0.801 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.489 1.838 1.262 1.00 0.00 C ATOM 733 CZ PHE A 65 1.226 2.319 1.612 1.00 0.00 C ATOM 0 H PHE A 65 3.912 1.749 -3.086 1.00 0.00 H new ATOM 0 HA PHE A 65 1.334 3.227 -3.033 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.193 3.375 -1.987 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.211 4.826 -1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.709 4.451 -0.990 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.088 1.925 -0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.397 3.630 1.074 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.984 1.111 1.889 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.745 1.963 2.511 1.00 0.00 H new ATOM 743 N VAL A 66 1.757 5.037 -4.703 1.00 0.00 N ATOM 744 CA VAL A 66 1.988 5.941 -5.861 1.00 0.00 C ATOM 745 C VAL A 66 1.246 7.263 -5.667 1.00 0.00 C ATOM 746 O VAL A 66 0.032 7.310 -5.642 1.00 0.00 O ATOM 747 CB VAL A 66 1.428 5.177 -7.061 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.914 5.830 -8.356 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.910 3.722 -7.008 1.00 0.00 C ATOM 0 H VAL A 66 0.860 5.147 -4.229 1.00 0.00 H new ATOM 0 HA VAL A 66 3.041 6.195 -5.987 1.00 0.00 H new ATOM 0 HB VAL A 66 0.339 5.201 -7.031 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.514 5.285 -9.211 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.571 6.864 -8.393 1.00 0.00 H new ATOM 0 HG13 VAL A 66 3.003 5.807 -8.388 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.512 3.175 -7.863 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.999 3.698 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.562 3.257 -6.086 1.00 0.00 H new ATOM 759 N THR A 67 1.971 8.341 -5.538 1.00 0.00 N ATOM 760 CA THR A 67 1.311 9.664 -5.356 1.00 0.00 C ATOM 761 C THR A 67 1.018 10.290 -6.721 1.00 0.00 C ATOM 762 O THR A 67 1.046 11.495 -6.882 1.00 0.00 O ATOM 763 CB THR A 67 2.323 10.508 -4.578 1.00 0.00 C ATOM 764 OG1 THR A 67 1.677 11.669 -4.072 1.00 0.00 O ATOM 765 CG2 THR A 67 3.469 10.922 -5.504 1.00 0.00 C ATOM 0 H THR A 67 2.991 8.362 -5.551 1.00 0.00 H new ATOM 0 HA THR A 67 0.360 9.588 -4.829 1.00 0.00 H new ATOM 0 HB THR A 67 2.724 9.923 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 67 1.201 12.122 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 67 4.188 11.523 -4.947 1.00 0.00 H new ATOM 0 HG22 THR A 67 3.964 10.031 -5.892 1.00 0.00 H new ATOM 0 HG23 THR A 67 3.073 11.507 -6.334 1.00 0.00 H new ATOM 773 N PHE A 68 0.742 9.480 -7.707 1.00 0.00 N ATOM 774 CA PHE A 68 0.454 10.025 -9.063 1.00 0.00 C ATOM 775 C PHE A 68 -0.852 10.828 -9.059 1.00 0.00 C ATOM 776 O PHE A 68 -1.539 10.912 -8.059 1.00 0.00 O ATOM 777 CB PHE A 68 0.350 8.794 -9.975 1.00 0.00 C ATOM 778 CG PHE A 68 -0.950 8.043 -9.749 1.00 0.00 C ATOM 779 CD1 PHE A 68 -1.678 8.202 -8.561 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.420 7.175 -10.743 1.00 0.00 C ATOM 781 CE1 PHE A 68 -2.873 7.495 -8.374 1.00 0.00 C ATOM 782 CE2 PHE A 68 -2.613 6.468 -10.553 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.340 6.629 -9.369 1.00 0.00 C ATOM 0 H PHE A 68 0.704 8.464 -7.631 1.00 0.00 H new ATOM 0 HA PHE A 68 1.229 10.712 -9.403 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.415 9.106 -11.017 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.193 8.129 -9.788 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.318 8.869 -7.791 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -0.860 7.051 -11.658 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.435 7.619 -7.460 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -2.972 5.798 -11.320 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.262 6.085 -9.223 1.00 0.00 H new ATOM 793 N MET A 69 -1.200 11.424 -10.167 1.00 0.00 N ATOM 794 CA MET A 69 -2.460 12.223 -10.220 1.00 0.00 C ATOM 795 C MET A 69 -2.585 12.939 -11.569 1.00 0.00 C ATOM 796 O MET A 69 -1.698 13.655 -11.988 1.00 0.00 O ATOM 797 CB MET A 69 -2.337 13.245 -9.084 1.00 0.00 C ATOM 798 CG MET A 69 -0.922 13.824 -9.063 1.00 0.00 C ATOM 799 SD MET A 69 -0.888 15.301 -8.020 1.00 0.00 S ATOM 800 CE MET A 69 0.374 14.724 -6.860 1.00 0.00 C ATOM 0 H MET A 69 -0.668 11.393 -11.037 1.00 0.00 H new ATOM 0 HA MET A 69 -3.344 11.595 -10.111 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.065 14.044 -9.220 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.560 12.770 -8.129 1.00 0.00 H new ATOM 0 HG2 MET A 69 -0.220 13.082 -8.683 1.00 0.00 H new ATOM 0 HG3 MET A 69 -0.605 14.074 -10.076 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.559 15.494 -6.111 1.00 0.00 H new ATOM 0 HE2 MET A 69 0.028 13.815 -6.368 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.297 14.515 -7.401 1.00 0.00 H new ATOM 810 N ASP A 70 -3.685 12.753 -12.246 1.00 0.00 N ATOM 811 CA ASP A 70 -3.877 13.425 -13.564 1.00 0.00 C ATOM 812 C ASP A 70 -5.364 13.699 -13.801 1.00 0.00 C ATOM 813 O ASP A 70 -5.892 13.436 -14.864 1.00 0.00 O ATOM 814 CB ASP A 70 -3.342 12.438 -14.601 1.00 0.00 C ATOM 815 CG ASP A 70 -3.893 11.041 -14.310 1.00 0.00 C ATOM 816 OD1 ASP A 70 -3.519 10.478 -13.295 1.00 0.00 O ATOM 817 OD2 ASP A 70 -4.679 10.557 -15.109 1.00 0.00 O ATOM 0 H ASP A 70 -4.461 12.164 -11.943 1.00 0.00 H new ATOM 0 HA ASP A 70 -3.362 14.384 -13.616 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -3.633 12.754 -15.603 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.252 12.423 -14.576 1.00 0.00 H new ATOM 822 N GLN A 71 -6.044 14.222 -12.817 1.00 0.00 N ATOM 823 CA GLN A 71 -7.498 14.512 -12.982 1.00 0.00 C ATOM 824 C GLN A 71 -8.270 13.216 -13.245 1.00 0.00 C ATOM 825 O GLN A 71 -8.778 12.591 -12.335 1.00 0.00 O ATOM 826 CB GLN A 71 -7.585 15.444 -14.190 1.00 0.00 C ATOM 827 CG GLN A 71 -7.793 16.881 -13.710 1.00 0.00 C ATOM 828 CD GLN A 71 -7.180 17.853 -14.719 1.00 0.00 C ATOM 829 OE1 GLN A 71 -7.573 17.882 -15.869 1.00 0.00 O ATOM 830 NE2 GLN A 71 -6.226 18.656 -14.337 1.00 0.00 N ATOM 0 H GLN A 71 -5.655 14.461 -11.905 1.00 0.00 H new ATOM 0 HA GLN A 71 -7.931 14.964 -12.090 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -6.673 15.375 -14.782 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.409 15.142 -14.837 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -8.857 17.086 -13.593 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -7.333 17.018 -12.732 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -5.895 18.633 -13.372 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -5.811 19.307 -15.003 1.00 0.00 H new ATOM 839 N ALA A 72 -8.365 12.810 -14.481 1.00 0.00 N ATOM 840 CA ALA A 72 -9.105 11.555 -14.800 1.00 0.00 C ATOM 841 C ALA A 72 -8.301 10.334 -14.346 1.00 0.00 C ATOM 842 O ALA A 72 -8.737 9.208 -14.478 1.00 0.00 O ATOM 843 CB ALA A 72 -9.257 11.565 -16.321 1.00 0.00 C ATOM 0 H ALA A 72 -7.962 13.293 -15.284 1.00 0.00 H new ATOM 0 HA ALA A 72 -10.069 11.502 -14.293 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -9.793 10.671 -16.639 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -9.815 12.451 -16.625 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.271 11.581 -16.785 1.00 0.00 H new ATOM 849 N GLY A 73 -7.128 10.548 -13.815 1.00 0.00 N ATOM 850 CA GLY A 73 -6.297 9.399 -13.355 1.00 0.00 C ATOM 851 C GLY A 73 -7.119 8.511 -12.419 1.00 0.00 C ATOM 852 O GLY A 73 -7.409 7.373 -12.724 1.00 0.00 O ATOM 0 H GLY A 73 -6.709 11.468 -13.680 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.953 8.820 -14.212 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.409 9.764 -12.839 1.00 0.00 H new ATOM 856 N VAL A 74 -7.495 9.025 -11.279 1.00 0.00 N ATOM 857 CA VAL A 74 -8.297 8.209 -10.323 1.00 0.00 C ATOM 858 C VAL A 74 -9.417 7.473 -11.064 1.00 0.00 C ATOM 859 O VAL A 74 -9.820 6.391 -10.682 1.00 0.00 O ATOM 860 CB VAL A 74 -8.881 9.218 -9.335 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.929 8.529 -8.460 1.00 0.00 C ATOM 862 CG2 VAL A 74 -7.764 9.772 -8.449 1.00 0.00 C ATOM 0 H VAL A 74 -7.282 9.973 -10.969 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.696 7.450 -9.823 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.347 10.035 -9.886 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.345 9.249 -7.755 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.727 8.135 -9.090 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -9.463 7.711 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -8.181 10.492 -7.745 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -7.297 8.955 -7.899 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -7.017 10.265 -9.071 1.00 0.00 H new ATOM 872 N ASP A 75 -9.922 8.048 -12.121 1.00 0.00 N ATOM 873 CA ASP A 75 -11.017 7.379 -12.882 1.00 0.00 C ATOM 874 C ASP A 75 -10.495 6.117 -13.569 1.00 0.00 C ATOM 875 O ASP A 75 -10.946 5.019 -13.304 1.00 0.00 O ATOM 876 CB ASP A 75 -11.466 8.407 -13.921 1.00 0.00 C ATOM 877 CG ASP A 75 -12.887 8.078 -14.383 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.411 7.066 -13.947 1.00 0.00 O ATOM 879 OD2 ASP A 75 -13.427 8.845 -15.164 1.00 0.00 O ATOM 0 H ASP A 75 -9.625 8.951 -12.491 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.836 7.070 -12.233 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -11.434 9.409 -13.494 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -10.785 8.401 -14.772 1.00 0.00 H new ATOM 884 N LYS A 76 -9.549 6.264 -14.452 1.00 0.00 N ATOM 885 CA LYS A 76 -8.997 5.074 -15.162 1.00 0.00 C ATOM 886 C LYS A 76 -8.381 4.096 -14.161 1.00 0.00 C ATOM 887 O LYS A 76 -8.629 2.908 -14.210 1.00 0.00 O ATOM 888 CB LYS A 76 -7.927 5.629 -16.103 1.00 0.00 C ATOM 889 CG LYS A 76 -8.547 5.910 -17.474 1.00 0.00 C ATOM 890 CD LYS A 76 -9.091 7.339 -17.505 1.00 0.00 C ATOM 891 CE LYS A 76 -10.611 7.305 -17.680 1.00 0.00 C ATOM 892 NZ LYS A 76 -10.885 8.222 -18.821 1.00 0.00 N ATOM 0 H LYS A 76 -9.132 7.157 -14.714 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.768 4.526 -15.704 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -7.503 6.544 -15.689 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -7.109 4.915 -16.202 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -7.800 5.777 -18.257 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -9.349 5.200 -17.675 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -8.832 7.858 -16.582 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -8.633 7.896 -18.322 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.962 6.295 -17.892 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -11.121 7.637 -16.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -11.908 8.253 -19.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -10.546 9.177 -18.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.392 7.877 -19.670 1.00 0.00 H new ATOM 906 N VAL A 77 -7.586 4.581 -13.246 1.00 0.00 N ATOM 907 CA VAL A 77 -6.973 3.676 -12.249 1.00 0.00 C ATOM 908 C VAL A 77 -8.054 2.768 -11.660 1.00 0.00 C ATOM 909 O VAL A 77 -8.015 1.563 -11.812 1.00 0.00 O ATOM 910 CB VAL A 77 -6.403 4.613 -11.191 1.00 0.00 C ATOM 911 CG1 VAL A 77 -5.832 3.793 -10.047 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.288 5.460 -11.809 1.00 0.00 C ATOM 0 H VAL A 77 -7.338 5.566 -13.151 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.205 3.025 -12.666 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.194 5.264 -10.818 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.424 4.461 -9.289 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.621 3.184 -9.607 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.041 3.145 -10.424 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -4.879 6.131 -11.053 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.498 4.807 -12.180 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.692 6.046 -12.635 1.00 0.00 H new ATOM 922 N LEU A 78 -9.028 3.339 -11.001 1.00 0.00 N ATOM 923 CA LEU A 78 -10.123 2.516 -10.421 1.00 0.00 C ATOM 924 C LEU A 78 -10.537 1.430 -11.411 1.00 0.00 C ATOM 925 O LEU A 78 -10.601 0.265 -11.081 1.00 0.00 O ATOM 926 CB LEU A 78 -11.268 3.498 -10.193 1.00 0.00 C ATOM 927 CG LEU A 78 -11.817 3.287 -8.792 1.00 0.00 C ATOM 928 CD1 LEU A 78 -12.303 1.845 -8.666 1.00 0.00 C ATOM 929 CD2 LEU A 78 -10.699 3.546 -7.782 1.00 0.00 C ATOM 0 H LEU A 78 -9.110 4.343 -10.841 1.00 0.00 H new ATOM 0 HA LEU A 78 -9.827 2.013 -9.500 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -10.916 4.523 -10.311 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -12.052 3.343 -10.934 1.00 0.00 H new ATOM 0 HG LEU A 78 -12.646 3.968 -8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -12.700 1.681 -7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -13.086 1.659 -9.401 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -11.471 1.164 -8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -11.080 3.398 -6.772 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -9.876 2.855 -7.965 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -10.342 4.570 -7.889 1.00 0.00 H new ATOM 941 N ALA A 79 -10.815 1.803 -12.627 1.00 0.00 N ATOM 942 CA ALA A 79 -11.212 0.789 -13.637 1.00 0.00 C ATOM 943 C ALA A 79 -10.279 -0.423 -13.541 1.00 0.00 C ATOM 944 O ALA A 79 -10.641 -1.529 -13.889 1.00 0.00 O ATOM 945 CB ALA A 79 -11.051 1.490 -14.986 1.00 0.00 C ATOM 0 H ALA A 79 -10.784 2.765 -12.964 1.00 0.00 H new ATOM 0 HA ALA A 79 -12.229 0.426 -13.492 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.326 0.804 -15.787 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.698 2.366 -15.020 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.014 1.800 -15.114 1.00 0.00 H new ATOM 951 N GLN A 80 -9.079 -0.217 -13.065 1.00 0.00 N ATOM 952 CA GLN A 80 -8.115 -1.349 -12.936 1.00 0.00 C ATOM 953 C GLN A 80 -8.076 -1.851 -11.500 1.00 0.00 C ATOM 954 O GLN A 80 -7.146 -2.518 -11.090 1.00 0.00 O ATOM 955 CB GLN A 80 -6.757 -0.772 -13.333 1.00 0.00 C ATOM 956 CG GLN A 80 -6.859 -0.087 -14.696 1.00 0.00 C ATOM 957 CD GLN A 80 -6.525 -1.097 -15.797 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.399 -1.174 -16.245 1.00 0.00 O ATOM 959 NE2 GLN A 80 -7.463 -1.881 -16.252 1.00 0.00 N ATOM 0 H GLN A 80 -8.724 0.689 -12.759 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.397 -2.195 -13.563 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.423 -0.057 -12.581 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -6.012 -1.567 -13.371 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.864 0.309 -14.842 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -6.173 0.759 -14.743 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -8.409 -1.816 -15.876 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -7.251 -2.559 -16.984 1.00 0.00 H new ATOM 968 N SER A 81 -9.087 -1.559 -10.738 1.00 0.00 N ATOM 969 CA SER A 81 -9.119 -2.045 -9.341 1.00 0.00 C ATOM 970 C SER A 81 -9.026 -3.572 -9.341 1.00 0.00 C ATOM 971 O SER A 81 -8.792 -4.196 -8.326 1.00 0.00 O ATOM 972 CB SER A 81 -10.463 -1.573 -8.797 1.00 0.00 C ATOM 973 OG SER A 81 -11.492 -2.435 -9.267 1.00 0.00 O ATOM 0 H SER A 81 -9.893 -1.004 -11.025 1.00 0.00 H new ATOM 0 HA SER A 81 -8.294 -1.673 -8.734 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.446 -1.570 -7.707 1.00 0.00 H new ATOM 0 HB3 SER A 81 -10.657 -0.549 -9.116 1.00 0.00 H new ATOM 0 HG SER A 81 -12.356 -2.134 -8.917 1.00 0.00 H new ATOM 979 N ARG A 82 -9.206 -4.174 -10.487 1.00 0.00 N ATOM 980 CA ARG A 82 -9.126 -5.651 -10.587 1.00 0.00 C ATOM 981 C ARG A 82 -7.831 -6.055 -11.298 1.00 0.00 C ATOM 982 O ARG A 82 -7.657 -7.194 -11.680 1.00 0.00 O ATOM 983 CB ARG A 82 -10.329 -6.040 -11.437 1.00 0.00 C ATOM 984 CG ARG A 82 -10.132 -5.472 -12.843 1.00 0.00 C ATOM 985 CD ARG A 82 -9.869 -6.615 -13.825 1.00 0.00 C ATOM 986 NE ARG A 82 -11.100 -6.696 -14.658 1.00 0.00 N ATOM 987 CZ ARG A 82 -12.051 -7.528 -14.338 1.00 0.00 C ATOM 988 NH1 ARG A 82 -12.943 -7.187 -13.447 1.00 0.00 N ATOM 989 NH2 ARG A 82 -12.112 -8.700 -14.905 1.00 0.00 N ATOM 0 H ARG A 82 -9.407 -3.695 -11.365 1.00 0.00 H new ATOM 0 HA ARG A 82 -9.128 -6.138 -9.612 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -10.430 -7.125 -11.477 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -11.247 -5.651 -10.996 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -11.017 -4.913 -13.148 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -9.296 -4.773 -12.850 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -8.990 -6.415 -14.438 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -9.685 -7.552 -13.300 1.00 0.00 H new ATOM 0 HE ARG A 82 -11.199 -6.100 -15.480 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -12.895 -6.270 -13.002 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -13.688 -7.837 -13.196 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -11.415 -8.967 -15.600 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -12.857 -9.350 -14.654 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.944 -5.110 -11.494 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.650 -5.372 -12.201 1.00 0.00 C ATOM 1005 C HIS A 83 -5.233 -6.842 -12.187 1.00 0.00 C ATOM 1006 O HIS A 83 -4.414 -7.257 -11.392 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.618 -4.556 -11.440 1.00 0.00 C ATOM 1008 CG HIS A 83 -4.316 -3.301 -12.198 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -4.088 -3.295 -13.565 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -4.191 -2.003 -11.790 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -3.839 -2.024 -13.929 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -3.891 -1.194 -12.883 1.00 0.00 N ATOM 0 H HIS A 83 -7.066 -4.145 -11.186 1.00 0.00 H new ATOM 0 HA HIS A 83 -5.744 -5.104 -13.253 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.993 -4.312 -10.446 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.707 -5.139 -11.303 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.307 -1.657 -10.774 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.624 -1.713 -14.941 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.743 -0.185 -12.885 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.746 -7.620 -13.093 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.328 -9.043 -13.163 1.00 0.00 C ATOM 1022 C GLU A 84 -4.369 -9.194 -14.338 1.00 0.00 C ATOM 1023 O GLU A 84 -4.690 -8.863 -15.462 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.600 -9.852 -13.389 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.311 -11.315 -13.058 1.00 0.00 C ATOM 1026 CD GLU A 84 -6.714 -12.201 -14.240 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -7.295 -11.679 -15.177 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -6.434 -13.387 -14.187 1.00 0.00 O ATOM 0 H GLU A 84 -6.436 -7.333 -13.787 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.823 -9.384 -12.259 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.406 -9.474 -12.760 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.931 -9.756 -14.423 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.251 -11.446 -12.838 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.861 -11.611 -12.165 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.189 -9.670 -14.086 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.205 -9.817 -15.182 1.00 0.00 C ATOM 1037 C LEU A 85 -1.439 -11.125 -15.017 1.00 0.00 C ATOM 1038 O LEU A 85 -1.850 -12.158 -15.506 1.00 0.00 O ATOM 1039 CB LEU A 85 -1.268 -8.602 -15.066 1.00 0.00 C ATOM 1040 CG LEU A 85 -1.117 -8.174 -13.598 1.00 0.00 C ATOM 1041 CD1 LEU A 85 0.279 -7.590 -13.376 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -2.170 -7.109 -13.260 1.00 0.00 C ATOM 0 H LEU A 85 -2.863 -9.964 -13.165 1.00 0.00 H new ATOM 0 HA LEU A 85 -2.679 -9.850 -16.163 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.291 -8.849 -15.481 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.664 -7.773 -15.653 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.257 -9.043 -12.955 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.385 -7.287 -12.334 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.030 -8.343 -13.613 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.418 -6.723 -14.022 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.061 -6.807 -12.218 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.031 -6.242 -13.906 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.167 -7.521 -13.416 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.346 -11.103 -14.312 1.00 0.00 N ATOM 1055 CA ASP A 86 0.410 -12.352 -14.099 1.00 0.00 C ATOM 1056 C ASP A 86 -0.296 -13.162 -13.018 1.00 0.00 C ATOM 1057 O ASP A 86 0.294 -13.540 -12.027 1.00 0.00 O ATOM 1058 CB ASP A 86 1.796 -11.909 -13.628 1.00 0.00 C ATOM 1059 CG ASP A 86 2.724 -13.123 -13.555 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.215 -14.224 -13.429 1.00 0.00 O ATOM 1061 OD2 ASP A 86 3.925 -12.930 -13.626 1.00 0.00 O ATOM 0 H ASP A 86 0.052 -10.271 -13.876 1.00 0.00 H new ATOM 0 HA ASP A 86 0.481 -12.971 -14.993 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.204 -11.167 -14.314 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.724 -11.434 -12.650 1.00 0.00 H new ATOM 1066 N SER A 87 -1.571 -13.411 -13.196 1.00 0.00 N ATOM 1067 CA SER A 87 -2.337 -14.176 -12.174 1.00 0.00 C ATOM 1068 C SER A 87 -2.531 -13.315 -10.922 1.00 0.00 C ATOM 1069 O SER A 87 -2.970 -13.788 -9.893 1.00 0.00 O ATOM 1070 CB SER A 87 -1.470 -15.388 -11.862 1.00 0.00 C ATOM 1071 OG SER A 87 -2.267 -16.564 -11.902 1.00 0.00 O ATOM 0 H SER A 87 -2.112 -13.115 -14.009 1.00 0.00 H new ATOM 0 HA SER A 87 -3.329 -14.466 -12.522 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.657 -15.462 -12.584 1.00 0.00 H new ATOM 0 HB3 SER A 87 -1.014 -15.278 -10.878 1.00 0.00 H new ATOM 0 HG SER A 87 -1.709 -17.344 -11.703 1.00 0.00 H new ATOM 1077 N LYS A 88 -2.190 -12.054 -10.999 1.00 0.00 N ATOM 1078 CA LYS A 88 -2.333 -11.166 -9.826 1.00 0.00 C ATOM 1079 C LYS A 88 -3.426 -10.136 -10.075 1.00 0.00 C ATOM 1080 O LYS A 88 -3.290 -9.270 -10.917 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.989 -10.444 -9.671 1.00 0.00 C ATOM 1082 CG LYS A 88 0.143 -11.240 -10.322 1.00 0.00 C ATOM 1083 CD LYS A 88 0.288 -12.588 -9.618 1.00 0.00 C ATOM 1084 CE LYS A 88 1.728 -13.086 -9.758 1.00 0.00 C ATOM 1085 NZ LYS A 88 1.620 -14.570 -9.791 1.00 0.00 N ATOM 0 H LYS A 88 -1.816 -11.606 -11.835 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.599 -11.735 -8.935 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -1.050 -9.455 -10.125 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.772 -10.296 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 88 -0.067 -11.391 -11.381 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.077 -10.682 -10.259 1.00 0.00 H new ATOM 0 HD2 LYS A 88 0.027 -12.490 -8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 88 -0.402 -13.312 -10.051 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.191 -12.704 -10.667 1.00 0.00 H new ATOM 0 HE3 LYS A 88 2.344 -12.753 -8.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 2.572 -14.987 -9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 1.121 -14.901 -8.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.091 -14.861 -10.638 1.00 0.00 H new ATOM 1099 N THR A 89 -4.494 -10.203 -9.339 1.00 0.00 N ATOM 1100 CA THR A 89 -5.583 -9.204 -9.520 1.00 0.00 C ATOM 1101 C THR A 89 -5.325 -8.019 -8.590 1.00 0.00 C ATOM 1102 O THR A 89 -6.027 -7.814 -7.621 1.00 0.00 O ATOM 1103 CB THR A 89 -6.869 -9.932 -9.124 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.968 -9.037 -9.227 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.752 -10.434 -7.684 1.00 0.00 C ATOM 0 H THR A 89 -4.663 -10.905 -8.619 1.00 0.00 H new ATOM 0 HA THR A 89 -5.644 -8.821 -10.539 1.00 0.00 H new ATOM 0 HB THR A 89 -7.026 -10.781 -9.790 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.856 -8.472 -10.020 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.669 -10.952 -7.404 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.909 -11.120 -7.605 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.595 -9.588 -7.015 1.00 0.00 H new ATOM 1113 N ILE A 90 -4.299 -7.254 -8.868 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.976 -6.091 -7.987 1.00 0.00 C ATOM 1115 C ILE A 90 -5.252 -5.315 -7.663 1.00 0.00 C ATOM 1116 O ILE A 90 -6.324 -5.621 -8.144 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.998 -5.176 -8.747 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -2.107 -5.975 -9.710 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -2.098 -4.466 -7.740 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -1.015 -5.063 -10.277 1.00 0.00 C ATOM 0 H ILE A 90 -3.674 -7.384 -9.663 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.531 -6.438 -7.054 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.585 -4.463 -9.325 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.655 -6.819 -9.188 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.708 -6.387 -10.521 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.402 -3.816 -8.270 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.709 -3.869 -7.063 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.539 -5.206 -7.167 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -0.384 -5.632 -10.960 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -1.476 -4.234 -10.814 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -0.407 -4.673 -9.461 1.00 0.00 H new ATOM 1132 N ASP A 91 -5.145 -4.319 -6.840 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.340 -3.535 -6.460 1.00 0.00 C ATOM 1134 C ASP A 91 -5.993 -2.059 -6.267 1.00 0.00 C ATOM 1135 O ASP A 91 -5.893 -1.597 -5.149 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.740 -4.143 -5.131 1.00 0.00 C ATOM 1137 CG ASP A 91 -8.232 -3.918 -4.880 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.662 -2.779 -4.962 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.919 -4.888 -4.608 1.00 0.00 O ATOM 0 H ASP A 91 -4.272 -4.012 -6.411 1.00 0.00 H new ATOM 0 HA ASP A 91 -7.123 -3.570 -7.218 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.520 -5.210 -5.129 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -6.156 -3.696 -4.327 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.838 -1.354 -7.352 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.522 0.086 -7.272 1.00 0.00 C ATOM 1146 C PRO A 92 -6.519 0.787 -6.349 1.00 0.00 C ATOM 1147 O PRO A 92 -7.694 0.878 -6.645 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.725 0.547 -8.714 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.187 -0.661 -9.548 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.966 -1.930 -8.711 1.00 0.00 C ATOM 0 HA PRO A 92 -4.528 0.300 -6.879 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.467 1.344 -8.757 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.797 0.954 -9.117 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.239 -0.559 -9.815 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.625 -0.717 -10.480 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.802 -2.625 -8.787 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.071 -2.473 -9.014 1.00 0.00 H new ATOM 1158 N LYS A 93 -6.063 1.295 -5.245 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.994 2.006 -4.321 1.00 0.00 C ATOM 1160 C LYS A 93 -6.430 3.371 -3.947 1.00 0.00 C ATOM 1161 O LYS A 93 -5.543 3.497 -3.128 1.00 0.00 O ATOM 1162 CB LYS A 93 -7.145 1.126 -3.081 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.773 0.728 -2.529 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.425 1.593 -1.313 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.771 0.833 -0.029 1.00 0.00 C ATOM 1166 NZ LYS A 93 -6.941 1.555 0.541 1.00 0.00 N ATOM 0 H LYS A 93 -5.091 1.252 -4.939 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.961 2.175 -4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.709 1.660 -2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.715 0.231 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.777 -0.325 -2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -5.013 0.849 -3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.365 1.845 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.976 2.532 -1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.014 -0.208 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -4.932 0.830 0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -7.237 1.093 1.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -6.678 2.542 0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -7.727 1.536 -0.140 1.00 0.00 H new ATOM 1180 N VAL A 94 -6.951 4.391 -4.549 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.475 5.768 -4.251 1.00 0.00 C ATOM 1182 C VAL A 94 -7.402 6.435 -3.231 1.00 0.00 C ATOM 1183 O VAL A 94 -8.520 6.007 -3.023 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.510 6.493 -5.597 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -6.079 7.948 -5.408 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -5.550 5.797 -6.572 1.00 0.00 C ATOM 0 H VAL A 94 -7.695 4.334 -5.244 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.476 5.785 -3.815 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.523 6.467 -5.999 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -6.105 8.463 -6.368 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -6.759 8.442 -4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -5.066 7.978 -5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -5.572 6.311 -7.533 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -4.538 5.825 -6.168 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -5.858 4.760 -6.708 1.00 0.00 H new ATOM 1196 N ALA A 95 -6.947 7.475 -2.589 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.805 8.159 -1.577 1.00 0.00 C ATOM 1198 C ALA A 95 -8.730 9.176 -2.254 1.00 0.00 C ATOM 1199 O ALA A 95 -8.353 9.846 -3.194 1.00 0.00 O ATOM 1200 CB ALA A 95 -6.823 8.868 -0.642 1.00 0.00 C ATOM 0 H ALA A 95 -6.021 7.881 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 95 -8.447 7.458 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -7.377 9.397 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -6.164 8.132 -0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -6.227 9.581 -1.213 1.00 0.00 H new ATOM 1206 N PHE A 96 -9.938 9.298 -1.773 1.00 0.00 N ATOM 1207 CA PHE A 96 -10.893 10.274 -2.376 1.00 0.00 C ATOM 1208 C PHE A 96 -12.193 10.310 -1.563 1.00 0.00 C ATOM 1209 O PHE A 96 -13.254 10.028 -2.085 1.00 0.00 O ATOM 1210 CB PHE A 96 -11.158 9.758 -3.791 1.00 0.00 C ATOM 1211 CG PHE A 96 -11.085 10.910 -4.766 1.00 0.00 C ATOM 1212 CD1 PHE A 96 -12.163 11.795 -4.888 1.00 0.00 C ATOM 1213 CD2 PHE A 96 -9.936 11.094 -5.543 1.00 0.00 C ATOM 1214 CE1 PHE A 96 -12.093 12.864 -5.790 1.00 0.00 C ATOM 1215 CE2 PHE A 96 -9.864 12.164 -6.444 1.00 0.00 C ATOM 1216 CZ PHE A 96 -10.943 13.049 -6.568 1.00 0.00 C ATOM 0 H PHE A 96 -10.306 8.763 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 96 -10.494 11.288 -2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 96 -10.425 8.996 -4.056 1.00 0.00 H new ATOM 0 HB3 PHE A 96 -12.140 9.287 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 96 -13.049 11.653 -4.286 1.00 0.00 H new ATOM 0 HD2 PHE A 96 -9.105 10.411 -5.448 1.00 0.00 H new ATOM 0 HE1 PHE A 96 -12.925 13.545 -5.886 1.00 0.00 H new ATOM 0 HE2 PHE A 96 -8.977 12.307 -7.043 1.00 0.00 H new ATOM 0 HZ PHE A 96 -10.888 13.874 -7.263 1.00 0.00 H new TER 1226 PHE A 96