USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 15 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0584 X(o=-0.058,f=-0.41) USER MOD Single : A 8 THR OG1 : rot -87:sc= 0.959 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.145 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 21 ASN : amide:sc=-0.00849 X(o=-0.0085,f=-0.33) USER MOD Single : B 33 ASN : amide:sc= -0.876 K(o=-0.88,f=-3.8!) USER MOD Single : B 34 GLN : amide:sc=-0.00935 X(o=-0.0094,f=-0.36) USER MOD Single : B 35 HIS : no HE2:sc= 0.0809 K(o=0.081,f=-0.45) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc=-0.00199 X(o=-0.002,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.343 1.679 -2.339 1.00 25.00 N ATOM 2 CA GLY A 1 5.212 0.838 -1.937 1.00 25.00 C ATOM 3 C GLY A 1 5.481 -0.652 -2.065 1.00 25.00 C ATOM 4 O GLY A 1 4.658 -1.442 -2.423 1.00 25.00 O ATOM 0 H1 GLY A 1 6.088 2.681 -2.226 1.00 25.00 H new ATOM 0 H2 GLY A 1 7.167 1.462 -1.742 1.00 25.00 H new ATOM 0 H3 GLY A 1 6.578 1.492 -3.335 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.953 1.064 -0.903 1.00 25.00 H new ATOM 0 HA3 GLY A 1 4.345 1.095 -2.546 1.00 25.00 H new ATOM 9 N ILE A 2 6.734 -1.092 -1.763 1.00 25.00 N ATOM 10 CA ILE A 2 7.171 -2.462 -1.959 1.00 25.00 C ATOM 11 C ILE A 2 6.307 -3.508 -1.215 1.00 25.00 C ATOM 12 O ILE A 2 6.091 -4.578 -1.761 1.00 25.00 O ATOM 13 CB ILE A 2 8.707 -2.643 -1.654 1.00 25.00 C ATOM 14 CG1 ILE A 2 9.155 -4.069 -2.035 1.00 25.00 C ATOM 15 CG2 ILE A 2 9.008 -2.293 -0.126 1.00 25.00 C ATOM 16 CD1 ILE A 2 10.647 -4.416 -1.756 1.00 25.00 C ATOM 0 H ILE A 2 7.457 -0.486 -1.376 1.00 25.00 H new ATOM 0 HA ILE A 2 7.020 -2.663 -3.020 1.00 25.00 H new ATOM 0 HB ILE A 2 9.289 -1.949 -2.261 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.531 -4.781 -1.495 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.961 -4.217 -3.097 1.00 25.00 H new ATOM 0 HG21 ILE A 2 10.072 -2.421 0.074 1.00 25.00 H new ATOM 0 HG22 ILE A 2 8.723 -1.260 0.074 1.00 25.00 H new ATOM 0 HG23 ILE A 2 8.435 -2.958 0.519 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.845 -5.443 -2.064 1.00 25.00 H new ATOM 0 HD12 ILE A 2 11.289 -3.738 -2.318 1.00 25.00 H new ATOM 0 HD13 ILE A 2 10.852 -4.310 -0.691 1.00 25.00 H new ATOM 28 N VAL A 3 5.735 -3.227 -0.044 1.00 25.00 N ATOM 29 CA VAL A 3 4.899 -4.237 0.642 1.00 25.00 C ATOM 30 C VAL A 3 3.688 -4.582 -0.201 1.00 25.00 C ATOM 31 O VAL A 3 3.521 -5.740 -0.615 1.00 25.00 O ATOM 32 CB VAL A 3 4.546 -3.800 2.118 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.710 -4.906 2.866 1.00 25.00 C ATOM 34 CG2 VAL A 3 5.833 -3.555 2.922 1.00 25.00 C ATOM 0 H VAL A 3 5.825 -2.337 0.446 1.00 25.00 H new ATOM 0 HA VAL A 3 5.474 -5.157 0.749 1.00 25.00 H new ATOM 0 HB VAL A 3 3.955 -2.887 2.047 1.00 25.00 H new ATOM 0 HG11 VAL A 3 3.486 -4.570 3.878 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.779 -5.084 2.328 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.286 -5.830 2.910 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.576 -3.254 3.938 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.423 -4.471 2.953 1.00 25.00 H new ATOM 0 HG23 VAL A 3 6.415 -2.765 2.446 1.00 25.00 H new ATOM 44 N GLU A 4 2.903 -3.579 -0.598 1.00 25.00 N ATOM 45 CA GLU A 4 1.716 -3.877 -1.434 1.00 25.00 C ATOM 46 C GLU A 4 2.105 -4.384 -2.817 1.00 25.00 C ATOM 47 O GLU A 4 1.357 -5.180 -3.385 1.00 25.00 O ATOM 48 CB GLU A 4 0.734 -2.662 -1.502 1.00 25.00 C ATOM 49 CG GLU A 4 1.370 -1.375 -2.096 1.00 25.00 C ATOM 50 CD GLU A 4 0.543 -0.159 -1.830 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.212 0.330 -2.620 1.00 25.00 O ATOM 52 OE2 GLU A 4 0.721 0.335 -0.647 1.00 25.00 O ATOM 0 H GLU A 4 3.047 -2.595 -0.373 1.00 25.00 H new ATOM 0 HA GLU A 4 1.177 -4.689 -0.947 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.132 -2.939 -2.104 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.368 -2.446 -0.498 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.365 -1.235 -1.672 1.00 25.00 H new ATOM 0 HG3 GLU A 4 1.496 -1.498 -3.172 1.00 25.00 H new ATOM 60 N GLN A 5 3.261 -3.986 -3.330 1.00 25.00 N ATOM 61 CA GLN A 5 3.703 -4.530 -4.601 1.00 25.00 C ATOM 62 C GLN A 5 3.991 -6.054 -4.479 1.00 25.00 C ATOM 63 O GLN A 5 3.549 -6.864 -5.268 1.00 25.00 O ATOM 64 CB GLN A 5 4.969 -3.775 -5.082 1.00 25.00 C ATOM 65 CG GLN A 5 4.750 -2.297 -5.565 1.00 25.00 C ATOM 66 CD GLN A 5 3.822 -2.228 -6.757 1.00 25.00 C ATOM 67 OE1 GLN A 5 3.899 -3.049 -7.625 1.00 25.00 O ATOM 68 NE2 GLN A 5 2.907 -1.331 -6.743 1.00 25.00 N ATOM 0 H GLN A 5 3.891 -3.309 -2.900 1.00 25.00 H new ATOM 0 HA GLN A 5 2.908 -4.396 -5.335 1.00 25.00 H new ATOM 0 HB2 GLN A 5 5.693 -3.766 -4.267 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.416 -4.341 -5.900 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.337 -1.705 -4.748 1.00 25.00 H new ATOM 0 HG3 GLN A 5 5.711 -1.854 -5.826 1.00 25.00 H new ATOM 0 HE21 GLN A 5 2.874 -0.648 -5.986 1.00 25.00 H new ATOM 0 HE22 GLN A 5 2.212 -1.300 -7.489 1.00 25.00 H new ATOM 77 N CYS A 6 4.761 -6.453 -3.447 1.00 25.00 N ATOM 78 CA CYS A 6 5.204 -7.816 -3.327 1.00 25.00 C ATOM 79 C CYS A 6 4.112 -8.763 -2.785 1.00 25.00 C ATOM 80 O CYS A 6 4.109 -9.964 -3.044 1.00 25.00 O ATOM 81 CB CYS A 6 6.441 -7.927 -2.478 1.00 25.00 C ATOM 82 SG CYS A 6 7.439 -9.356 -3.010 1.00 25.00 S ATOM 0 H CYS A 6 5.077 -5.837 -2.698 1.00 25.00 H new ATOM 0 HA CYS A 6 5.440 -8.134 -4.343 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.029 -7.013 -2.557 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.163 -8.037 -1.430 1.00 25.00 H new ATOM 87 N CYS A 7 3.153 -8.212 -2.078 1.00 25.00 N ATOM 88 CA CYS A 7 2.025 -8.955 -1.605 1.00 25.00 C ATOM 89 C CYS A 7 1.032 -9.303 -2.719 1.00 25.00 C ATOM 90 O CYS A 7 0.282 -10.237 -2.605 1.00 25.00 O ATOM 91 CB CYS A 7 1.284 -8.109 -0.587 1.00 25.00 C ATOM 92 SG CYS A 7 0.265 -9.119 0.530 1.00 25.00 S ATOM 0 H CYS A 7 3.141 -7.226 -1.817 1.00 25.00 H new ATOM 0 HA CYS A 7 2.406 -9.885 -1.182 1.00 25.00 H new ATOM 0 HB2 CYS A 7 2.002 -7.535 -0.002 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.649 -7.391 -1.106 1.00 25.00 H new ATOM 97 N THR A 8 1.033 -8.553 -3.813 1.00 25.00 N ATOM 98 CA THR A 8 0.080 -8.791 -4.948 1.00 25.00 C ATOM 99 C THR A 8 0.735 -9.257 -6.244 1.00 25.00 C ATOM 100 O THR A 8 0.024 -9.821 -7.078 1.00 25.00 O ATOM 101 CB THR A 8 -0.693 -7.489 -5.246 1.00 25.00 C ATOM 102 OG1 THR A 8 0.273 -6.495 -5.651 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.462 -6.991 -4.002 1.00 25.00 C ATOM 0 H THR A 8 1.671 -7.771 -3.962 1.00 25.00 H new ATOM 0 HA THR A 8 -0.573 -9.598 -4.616 1.00 25.00 H new ATOM 0 HB THR A 8 -1.427 -7.671 -6.030 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.625 -6.039 -4.858 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.995 -6.072 -4.247 1.00 25.00 H new ATOM 0 HG22 THR A 8 -2.176 -7.752 -3.687 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.758 -6.797 -3.193 1.00 25.00 H new ATOM 111 N SER A 9 2.050 -9.074 -6.381 1.00 25.00 N ATOM 112 CA SER A 9 2.818 -9.474 -7.584 1.00 25.00 C ATOM 113 C SER A 9 4.130 -9.996 -7.084 1.00 25.00 C ATOM 114 O SER A 9 4.538 -9.750 -5.951 1.00 25.00 O ATOM 115 CB SER A 9 2.994 -8.277 -8.495 1.00 25.00 C ATOM 116 OG SER A 9 3.649 -8.673 -9.699 1.00 25.00 O ATOM 0 H SER A 9 2.626 -8.641 -5.659 1.00 25.00 H new ATOM 0 HA SER A 9 2.308 -10.240 -8.169 1.00 25.00 H new ATOM 0 HB2 SER A 9 2.023 -7.840 -8.726 1.00 25.00 H new ATOM 0 HB3 SER A 9 3.578 -7.508 -7.990 1.00 25.00 H new ATOM 0 HG SER A 9 3.758 -7.894 -10.284 1.00 25.00 H new ATOM 122 N ILE A 10 4.795 -10.799 -7.888 1.00 25.00 N ATOM 123 CA ILE A 10 6.087 -11.379 -7.456 1.00 25.00 C ATOM 124 C ILE A 10 7.130 -10.274 -7.521 1.00 25.00 C ATOM 125 O ILE A 10 7.256 -9.549 -8.535 1.00 25.00 O ATOM 126 CB ILE A 10 6.525 -12.531 -8.429 1.00 25.00 C ATOM 127 CG1 ILE A 10 5.588 -13.735 -8.307 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.013 -12.972 -8.167 1.00 25.00 C ATOM 129 CD1 ILE A 10 5.729 -14.597 -7.014 1.00 25.00 C ATOM 0 H ILE A 10 4.489 -11.070 -8.822 1.00 25.00 H new ATOM 0 HA ILE A 10 5.990 -11.785 -6.449 1.00 25.00 H new ATOM 0 HB ILE A 10 6.461 -12.140 -9.445 1.00 25.00 H new ATOM 0 HG12 ILE A 10 4.561 -13.376 -8.367 1.00 25.00 H new ATOM 0 HG13 ILE A 10 5.750 -14.383 -9.169 1.00 25.00 H new ATOM 0 HG21 ILE A 10 8.283 -13.771 -8.858 1.00 25.00 H new ATOM 0 HG22 ILE A 10 8.677 -12.121 -8.319 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.111 -13.330 -7.142 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.013 -15.418 -7.044 1.00 25.00 H new ATOM 0 HD12 ILE A 10 6.740 -14.999 -6.953 1.00 25.00 H new ATOM 0 HD13 ILE A 10 5.532 -13.976 -6.140 1.00 25.00 H new ATOM 141 N CYS A 11 7.916 -10.135 -6.436 1.00 25.00 N ATOM 142 CA CYS A 11 9.065 -9.243 -6.465 1.00 25.00 C ATOM 143 C CYS A 11 10.330 -10.080 -6.223 1.00 25.00 C ATOM 144 O CYS A 11 10.289 -11.193 -5.695 1.00 25.00 O ATOM 145 CB CYS A 11 8.930 -8.078 -5.411 1.00 25.00 C ATOM 146 SG CYS A 11 9.194 -8.578 -3.660 1.00 25.00 S ATOM 0 H CYS A 11 7.772 -10.622 -5.552 1.00 25.00 H new ATOM 0 HA CYS A 11 9.125 -8.760 -7.440 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.647 -7.297 -5.662 1.00 25.00 H new ATOM 0 HB3 CYS A 11 7.936 -7.640 -5.502 1.00 25.00 H new ATOM 151 N SER A 12 11.495 -9.523 -6.581 1.00 25.00 N ATOM 152 CA SER A 12 12.769 -10.192 -6.344 1.00 25.00 C ATOM 153 C SER A 12 13.824 -9.149 -6.049 1.00 25.00 C ATOM 154 O SER A 12 13.513 -7.960 -5.972 1.00 25.00 O ATOM 155 CB SER A 12 13.166 -11.061 -7.522 1.00 25.00 C ATOM 156 OG SER A 12 14.218 -11.938 -7.170 1.00 25.00 O ATOM 0 H SER A 12 11.575 -8.613 -7.034 1.00 25.00 H new ATOM 0 HA SER A 12 12.670 -10.856 -5.485 1.00 25.00 H new ATOM 0 HB2 SER A 12 12.305 -11.637 -7.861 1.00 25.00 H new ATOM 0 HB3 SER A 12 13.476 -10.431 -8.356 1.00 25.00 H new ATOM 0 HG SER A 12 14.457 -12.490 -7.944 1.00 25.00 H new ATOM 162 N LEU A 13 15.042 -9.602 -5.859 1.00 25.00 N ATOM 163 CA LEU A 13 16.191 -8.775 -5.518 1.00 25.00 C ATOM 164 C LEU A 13 16.388 -7.638 -6.545 1.00 25.00 C ATOM 165 O LEU A 13 16.717 -6.537 -6.088 1.00 25.00 O ATOM 166 CB LEU A 13 17.416 -9.715 -5.385 1.00 25.00 C ATOM 167 CG LEU A 13 18.737 -9.014 -4.989 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.670 -8.438 -3.556 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.931 -9.988 -5.059 1.00 25.00 C ATOM 0 H LEU A 13 15.275 -10.592 -5.939 1.00 25.00 H new ATOM 0 HA LEU A 13 16.040 -8.263 -4.568 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.190 -10.479 -4.641 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.565 -10.229 -6.334 1.00 25.00 H new ATOM 0 HG LEU A 13 18.877 -8.202 -5.702 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.616 -7.954 -3.314 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.862 -7.708 -3.494 1.00 25.00 H new ATOM 0 HD13 LEU A 13 18.484 -9.245 -2.848 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.844 -9.465 -4.775 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.762 -10.820 -4.376 1.00 25.00 H new ATOM 0 HD23 LEU A 13 20.032 -10.368 -6.076 1.00 25.00 H new ATOM 181 N TYR A 14 16.150 -7.847 -7.833 1.00 25.00 N ATOM 182 CA TYR A 14 16.312 -6.796 -8.841 1.00 25.00 C ATOM 183 C TYR A 14 15.412 -5.567 -8.566 1.00 25.00 C ATOM 184 O TYR A 14 15.851 -4.429 -8.639 1.00 25.00 O ATOM 185 CB TYR A 14 15.957 -7.367 -10.221 1.00 25.00 C ATOM 186 CG TYR A 14 16.082 -6.337 -11.301 1.00 25.00 C ATOM 187 CD1 TYR A 14 17.315 -5.994 -11.850 1.00 25.00 C ATOM 188 CD2 TYR A 14 14.946 -5.669 -11.780 1.00 25.00 C ATOM 189 CE1 TYR A 14 17.428 -5.056 -12.873 1.00 25.00 C ATOM 190 CE2 TYR A 14 15.044 -4.705 -12.803 1.00 25.00 C ATOM 191 CZ TYR A 14 16.287 -4.424 -13.352 1.00 25.00 C ATOM 192 OH TYR A 14 16.386 -3.455 -14.336 1.00 25.00 O ATOM 0 H TYR A 14 15.841 -8.742 -8.212 1.00 25.00 H new ATOM 0 HA TYR A 14 17.350 -6.464 -8.803 1.00 25.00 H new ATOM 0 HB2 TYR A 14 16.612 -8.209 -10.445 1.00 25.00 H new ATOM 0 HB3 TYR A 14 14.938 -7.752 -10.203 1.00 25.00 H new ATOM 0 HD1 TYR A 14 18.208 -6.469 -11.472 1.00 25.00 H new ATOM 0 HD2 TYR A 14 13.979 -5.897 -11.357 1.00 25.00 H new ATOM 0 HE1 TYR A 14 18.396 -4.821 -13.291 1.00 25.00 H new ATOM 0 HE2 TYR A 14 14.162 -4.191 -13.156 1.00 25.00 H new ATOM 0 HH TYR A 14 15.492 -3.118 -14.554 1.00 25.00 H new ATOM 202 N GLN A 15 14.165 -5.816 -8.229 1.00 25.00 N ATOM 203 CA GLN A 15 13.225 -4.737 -7.901 1.00 25.00 C ATOM 204 C GLN A 15 13.573 -4.170 -6.511 1.00 25.00 C ATOM 205 O GLN A 15 13.548 -2.990 -6.281 1.00 25.00 O ATOM 206 CB GLN A 15 11.791 -5.295 -7.887 1.00 25.00 C ATOM 207 CG GLN A 15 10.728 -4.229 -7.796 1.00 25.00 C ATOM 208 CD GLN A 15 10.718 -3.316 -9.016 1.00 25.00 C ATOM 209 OE1 GLN A 15 10.477 -3.767 -10.125 1.00 25.00 O ATOM 210 NE2 GLN A 15 11.028 -2.060 -8.826 1.00 25.00 N ATOM 0 H GLN A 15 13.767 -6.753 -8.172 1.00 25.00 H new ATOM 0 HA GLN A 15 13.296 -3.946 -8.647 1.00 25.00 H new ATOM 0 HB2 GLN A 15 11.629 -5.881 -8.792 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.684 -5.976 -7.043 1.00 25.00 H new ATOM 0 HG2 GLN A 15 9.751 -4.701 -7.690 1.00 25.00 H new ATOM 0 HG3 GLN A 15 10.892 -3.631 -6.899 1.00 25.00 H new ATOM 0 HE21 GLN A 15 11.223 -1.720 -7.884 1.00 25.00 H new ATOM 0 HE22 GLN A 15 11.075 -1.421 -9.619 1.00 25.00 H new ATOM 219 N LEU A 16 13.904 -5.039 -5.586 1.00 25.00 N ATOM 220 CA LEU A 16 14.113 -4.666 -4.170 1.00 25.00 C ATOM 221 C LEU A 16 15.288 -3.707 -3.989 1.00 25.00 C ATOM 222 O LEU A 16 15.182 -2.777 -3.179 1.00 25.00 O ATOM 223 CB LEU A 16 14.311 -5.965 -3.378 1.00 25.00 C ATOM 224 CG LEU A 16 14.280 -6.015 -1.829 1.00 25.00 C ATOM 225 CD1 LEU A 16 13.960 -7.431 -1.446 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.646 -5.589 -1.249 1.00 25.00 C ATOM 0 H LEU A 16 14.041 -6.032 -5.774 1.00 25.00 H new ATOM 0 HA LEU A 16 13.243 -4.125 -3.799 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.548 -6.661 -3.727 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.276 -6.371 -3.683 1.00 25.00 H new ATOM 0 HG LEU A 16 13.533 -5.329 -1.431 1.00 25.00 H new ATOM 0 HD11 LEU A 16 13.927 -7.516 -0.360 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.992 -7.710 -1.861 1.00 25.00 H new ATOM 0 HD13 LEU A 16 14.729 -8.097 -1.839 1.00 25.00 H new ATOM 0 HD21 LEU A 16 15.608 -5.629 -0.160 1.00 25.00 H new ATOM 0 HD22 LEU A 16 16.421 -6.265 -1.610 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.875 -4.572 -1.566 1.00 25.00 H new ATOM 238 N GLU A 17 16.371 -3.906 -4.716 1.00 25.00 N ATOM 239 CA GLU A 17 17.522 -3.020 -4.560 1.00 25.00 C ATOM 240 C GLU A 17 17.265 -1.611 -5.082 1.00 25.00 C ATOM 241 O GLU A 17 18.077 -0.728 -4.830 1.00 25.00 O ATOM 242 CB GLU A 17 18.738 -3.547 -5.284 1.00 25.00 C ATOM 243 CG GLU A 17 19.429 -4.720 -4.577 1.00 25.00 C ATOM 244 CD GLU A 17 20.666 -5.165 -5.283 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.852 -6.269 -5.667 1.00 25.00 O ATOM 246 OE2 GLU A 17 21.498 -4.199 -5.499 1.00 25.00 O ATOM 0 H GLU A 17 16.484 -4.650 -5.404 1.00 25.00 H new ATOM 0 HA GLU A 17 17.697 -2.984 -3.485 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.443 -3.863 -6.285 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.456 -2.736 -5.404 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.682 -4.428 -3.558 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.734 -5.557 -4.506 1.00 25.00 H new ATOM 254 N ASN A 18 16.113 -1.363 -5.714 1.00 25.00 N ATOM 255 CA ASN A 18 15.780 0.009 -6.130 1.00 25.00 C ATOM 256 C ASN A 18 15.487 0.808 -4.859 1.00 25.00 C ATOM 257 O ASN A 18 15.518 2.023 -4.818 1.00 25.00 O ATOM 258 CB ASN A 18 14.530 0.014 -7.029 1.00 25.00 C ATOM 259 CG ASN A 18 14.175 1.392 -7.547 1.00 25.00 C ATOM 260 OD1 ASN A 18 15.004 2.113 -8.043 1.00 25.00 O ATOM 261 ND2 ASN A 18 12.913 1.727 -7.473 1.00 25.00 N ATOM 0 H ASN A 18 15.413 -2.068 -5.945 1.00 25.00 H new ATOM 0 HA ASN A 18 16.607 0.442 -6.694 1.00 25.00 H new ATOM 0 HB2 ASN A 18 14.695 -0.654 -7.875 1.00 25.00 H new ATOM 0 HB3 ASN A 18 13.685 -0.385 -6.468 1.00 25.00 H new ATOM 0 HD21 ASN A 18 12.601 2.625 -7.842 1.00 25.00 H new ATOM 0 HD22 ASN A 18 12.240 1.090 -7.046 1.00 25.00 H new ATOM 268 N TYR A 19 15.175 0.083 -3.768 1.00 25.00 N ATOM 269 CA TYR A 19 14.847 0.720 -2.504 1.00 25.00 C ATOM 270 C TYR A 19 16.039 0.649 -1.545 1.00 25.00 C ATOM 271 O TYR A 19 15.925 0.984 -0.386 1.00 25.00 O ATOM 272 CB TYR A 19 13.651 0.003 -1.917 1.00 25.00 C ATOM 273 CG TYR A 19 12.540 -0.205 -2.953 1.00 25.00 C ATOM 274 CD1 TYR A 19 11.856 0.889 -3.523 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.210 -1.502 -3.389 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.838 0.712 -4.494 1.00 25.00 C ATOM 277 CE2 TYR A 19 11.203 -1.690 -4.400 1.00 25.00 C ATOM 278 CZ TYR A 19 10.522 -0.607 -4.941 1.00 25.00 C ATOM 279 OH TYR A 19 9.577 -0.796 -5.912 1.00 25.00 O ATOM 0 H TYR A 19 15.147 -0.936 -3.748 1.00 25.00 H new ATOM 0 HA TYR A 19 14.613 1.773 -2.662 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.965 -0.964 -1.523 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.260 0.577 -1.077 1.00 25.00 H new ATOM 0 HD1 TYR A 19 12.115 1.890 -3.211 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.713 -2.358 -2.964 1.00 25.00 H new ATOM 0 HE1 TYR A 19 10.308 1.565 -4.891 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.973 -2.688 -4.743 1.00 25.00 H new ATOM 0 HH TYR A 19 9.486 -1.754 -6.098 1.00 25.00 H new ATOM 289 N CYS A 20 17.219 0.257 -2.066 1.00 25.00 N ATOM 290 CA CYS A 20 18.441 0.236 -1.258 1.00 25.00 C ATOM 291 C CYS A 20 19.027 1.625 -1.278 1.00 25.00 C ATOM 292 O CYS A 20 19.980 1.914 -0.541 1.00 25.00 O ATOM 293 CB CYS A 20 19.473 -0.743 -1.876 1.00 25.00 C ATOM 294 SG CYS A 20 20.208 -2.032 -0.810 1.00 25.00 S ATOM 0 H CYS A 20 17.345 -0.045 -3.032 1.00 25.00 H new ATOM 0 HA CYS A 20 18.209 -0.085 -0.242 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.991 -1.244 -2.716 1.00 25.00 H new ATOM 0 HB3 CYS A 20 20.289 -0.148 -2.285 1.00 25.00 H new ATOM 299 N ASN A 21 18.386 2.531 -2.049 1.00 25.00 N ATOM 300 CA ASN A 21 18.658 3.986 -2.099 1.00 25.00 C ATOM 301 C ASN A 21 20.013 4.321 -2.712 1.00 25.00 C ATOM 302 O ASN A 21 21.092 4.283 -2.217 1.00 25.00 O ATOM 303 CB ASN A 21 18.392 4.714 -0.743 1.00 25.00 C ATOM 304 CG ASN A 21 18.534 6.209 -0.909 1.00 25.00 C ATOM 305 OD1 ASN A 21 19.570 6.788 -1.002 1.00 25.00 O ATOM 306 ND2 ASN A 21 17.388 6.924 -0.995 1.00 25.00 N ATOM 307 OXT ASN A 21 19.910 4.590 -3.981 1.00 25.00 O ATOM 0 H ASN A 21 17.633 2.258 -2.680 1.00 25.00 H new ATOM 0 HA ASN A 21 17.920 4.395 -2.789 1.00 25.00 H new ATOM 0 HB2 ASN A 21 17.390 4.475 -0.386 1.00 25.00 H new ATOM 0 HB3 ASN A 21 19.093 4.358 0.012 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.426 7.933 -1.136 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.486 6.453 -0.919 1.00 25.00 H new ATOM 316 N PHE B 31 19.490 -15.920 -3.463 1.00 25.00 N ATOM 317 CA PHE B 31 18.140 -15.318 -3.296 1.00 25.00 C ATOM 318 C PHE B 31 16.988 -16.116 -4.001 1.00 25.00 C ATOM 319 O PHE B 31 17.251 -16.771 -4.966 1.00 25.00 O ATOM 320 CB PHE B 31 18.185 -13.869 -3.879 1.00 25.00 C ATOM 321 CG PHE B 31 17.025 -12.946 -3.469 1.00 25.00 C ATOM 322 CD1 PHE B 31 15.824 -12.925 -4.189 1.00 25.00 C ATOM 323 CD2 PHE B 31 17.151 -12.060 -2.383 1.00 25.00 C ATOM 324 CE1 PHE B 31 14.836 -12.044 -3.863 1.00 25.00 C ATOM 325 CE2 PHE B 31 16.113 -11.221 -2.021 1.00 25.00 C ATOM 326 CZ PHE B 31 14.956 -11.212 -2.794 1.00 25.00 C ATOM 0 HA PHE B 31 17.910 -15.334 -2.231 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.121 -13.403 -3.572 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.204 -13.936 -4.967 1.00 25.00 H new ATOM 0 HD1 PHE B 31 15.679 -13.612 -5.009 1.00 25.00 H new ATOM 0 HD2 PHE B 31 18.074 -12.035 -1.823 1.00 25.00 H new ATOM 0 HE1 PHE B 31 13.940 -12.006 -4.465 1.00 25.00 H new ATOM 0 HE2 PHE B 31 16.199 -10.584 -1.153 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.148 -10.540 -2.543 1.00 25.00 H new ATOM 337 N VAL B 32 15.734 -16.014 -3.494 1.00 25.00 N ATOM 338 CA VAL B 32 14.593 -16.662 -4.128 1.00 25.00 C ATOM 339 C VAL B 32 13.431 -15.630 -4.284 1.00 25.00 C ATOM 340 O VAL B 32 13.020 -14.924 -3.353 1.00 25.00 O ATOM 341 CB VAL B 32 14.100 -17.934 -3.331 1.00 25.00 C ATOM 342 CG1 VAL B 32 13.675 -17.618 -1.871 1.00 25.00 C ATOM 343 CG2 VAL B 32 12.883 -18.614 -4.091 1.00 25.00 C ATOM 0 H VAL B 32 15.503 -15.488 -2.651 1.00 25.00 H new ATOM 0 HA VAL B 32 14.912 -17.013 -5.109 1.00 25.00 H new ATOM 0 HB VAL B 32 14.951 -18.613 -3.281 1.00 25.00 H new ATOM 0 HG11 VAL B 32 13.347 -18.535 -1.381 1.00 25.00 H new ATOM 0 HG12 VAL B 32 14.522 -17.199 -1.328 1.00 25.00 H new ATOM 0 HG13 VAL B 32 12.857 -16.898 -1.878 1.00 25.00 H new ATOM 0 HG21 VAL B 32 12.550 -19.490 -3.534 1.00 25.00 H new ATOM 0 HG22 VAL B 32 12.062 -17.902 -4.173 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.201 -18.917 -5.089 1.00 25.00 H new ATOM 353 N ASN B 33 12.839 -15.588 -5.483 1.00 25.00 N ATOM 354 CA ASN B 33 11.714 -14.700 -5.747 1.00 25.00 C ATOM 355 C ASN B 33 10.446 -15.294 -5.127 1.00 25.00 C ATOM 356 O ASN B 33 10.090 -16.441 -5.412 1.00 25.00 O ATOM 357 CB ASN B 33 11.568 -14.446 -7.263 1.00 25.00 C ATOM 358 CG ASN B 33 11.292 -15.707 -8.053 1.00 25.00 C ATOM 359 OD1 ASN B 33 11.961 -16.726 -7.918 1.00 25.00 O ATOM 360 ND2 ASN B 33 10.322 -15.616 -8.942 1.00 25.00 N ATOM 0 H ASN B 33 13.123 -16.158 -6.280 1.00 25.00 H new ATOM 0 HA ASN B 33 11.890 -13.728 -5.285 1.00 25.00 H new ATOM 0 HB2 ASN B 33 10.758 -13.736 -7.430 1.00 25.00 H new ATOM 0 HB3 ASN B 33 12.481 -13.983 -7.637 1.00 25.00 H new ATOM 0 HD21 ASN B 33 10.107 -16.410 -9.546 1.00 25.00 H new ATOM 0 HD22 ASN B 33 9.786 -14.752 -9.026 1.00 25.00 H new ATOM 367 N GLN B 34 9.721 -14.515 -4.358 1.00 25.00 N ATOM 368 CA GLN B 34 8.487 -14.980 -3.694 1.00 25.00 C ATOM 369 C GLN B 34 7.518 -13.832 -3.585 1.00 25.00 C ATOM 370 O GLN B 34 7.882 -12.687 -3.844 1.00 25.00 O ATOM 371 CB GLN B 34 8.792 -15.464 -2.266 1.00 25.00 C ATOM 372 CG GLN B 34 9.842 -16.558 -2.159 1.00 25.00 C ATOM 373 CD GLN B 34 9.805 -17.221 -0.818 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.759 -16.591 0.200 1.00 25.00 O ATOM 375 NE2 GLN B 34 9.746 -18.537 -0.837 1.00 25.00 N ATOM 0 H GLN B 34 9.954 -13.541 -4.164 1.00 25.00 H new ATOM 0 HA GLN B 34 8.069 -15.796 -4.284 1.00 25.00 H new ATOM 0 HB2 GLN B 34 9.120 -14.610 -1.673 1.00 25.00 H new ATOM 0 HB3 GLN B 34 7.867 -15.827 -1.818 1.00 25.00 H new ATOM 0 HG2 GLN B 34 9.676 -17.301 -2.939 1.00 25.00 H new ATOM 0 HG3 GLN B 34 10.831 -16.133 -2.329 1.00 25.00 H new ATOM 0 HE21 GLN B 34 9.788 -19.037 -1.725 1.00 25.00 H new ATOM 0 HE22 GLN B 34 9.658 -19.056 0.037 1.00 25.00 H new ATOM 384 N HIS B 35 6.319 -14.096 -3.100 1.00 25.00 N ATOM 385 CA HIS B 35 5.449 -13.023 -2.608 1.00 25.00 C ATOM 386 C HIS B 35 5.859 -12.851 -1.180 1.00 25.00 C ATOM 387 O HIS B 35 5.914 -13.842 -0.417 1.00 25.00 O ATOM 388 CB HIS B 35 3.974 -13.438 -2.643 1.00 25.00 C ATOM 389 CG HIS B 35 3.390 -13.474 -4.021 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.086 -12.344 -4.802 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.049 -14.514 -4.804 1.00 25.00 C ATOM 392 CE1 HIS B 35 2.576 -12.756 -5.954 1.00 25.00 C ATOM 393 NE2 HIS B 35 2.580 -14.055 -5.995 1.00 25.00 N ATOM 0 H HIS B 35 5.920 -15.032 -3.033 1.00 25.00 H new ATOM 0 HA HIS B 35 5.545 -12.122 -3.214 1.00 25.00 H new ATOM 0 HB2 HIS B 35 3.873 -14.424 -2.189 1.00 25.00 H new ATOM 0 HB3 HIS B 35 3.396 -12.745 -2.031 1.00 25.00 H new ATOM 0 HD1 HIS B 35 3.233 -11.373 -4.528 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.135 -15.555 -4.528 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.212 -12.110 -6.739 1.00 25.00 H new ATOM 402 N LEU B 36 6.103 -11.620 -0.785 1.00 25.00 N ATOM 403 CA LEU B 36 6.449 -11.325 0.612 1.00 25.00 C ATOM 404 C LEU B 36 5.388 -10.274 1.044 1.00 25.00 C ATOM 405 O LEU B 36 4.961 -9.471 0.233 1.00 25.00 O ATOM 406 CB LEU B 36 7.895 -10.801 0.669 1.00 25.00 C ATOM 407 CG LEU B 36 9.008 -11.759 0.196 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.377 -11.085 0.158 1.00 25.00 C ATOM 409 CD2 LEU B 36 9.057 -13.035 1.011 1.00 25.00 C ATOM 0 H LEU B 36 6.072 -10.805 -1.397 1.00 25.00 H new ATOM 0 HA LEU B 36 6.426 -12.184 1.282 1.00 25.00 H new ATOM 0 HB2 LEU B 36 7.950 -9.894 0.067 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.111 -10.514 1.698 1.00 25.00 H new ATOM 0 HG LEU B 36 8.749 -12.034 -0.826 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.126 -11.801 -0.181 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.347 -10.239 -0.528 1.00 25.00 H new ATOM 0 HD13 LEU B 36 10.637 -10.733 1.156 1.00 25.00 H new ATOM 0 HD21 LEU B 36 9.857 -13.675 0.638 1.00 25.00 H new ATOM 0 HD22 LEU B 36 9.245 -12.792 2.057 1.00 25.00 H new ATOM 0 HD23 LEU B 36 8.105 -13.558 0.926 1.00 25.00 H new ATOM 421 N CYS B 37 4.939 -10.350 2.298 1.00 25.00 N ATOM 422 CA CYS B 37 3.812 -9.564 2.814 1.00 25.00 C ATOM 423 C CYS B 37 3.714 -9.557 4.392 1.00 25.00 C ATOM 424 O CYS B 37 2.777 -10.061 4.998 1.00 25.00 O ATOM 425 CB CYS B 37 2.492 -10.066 2.275 1.00 25.00 C ATOM 426 SG CYS B 37 1.191 -8.798 2.317 1.00 25.00 S ATOM 0 H CYS B 37 5.353 -10.968 2.996 1.00 25.00 H new ATOM 0 HA CYS B 37 4.009 -8.548 2.473 1.00 25.00 H new ATOM 0 HB2 CYS B 37 2.629 -10.407 1.249 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.171 -10.930 2.857 1.00 25.00 H new ATOM 431 N GLY B 38 4.717 -8.928 5.045 1.00 25.00 N ATOM 432 CA GLY B 38 4.807 -8.957 6.490 1.00 25.00 C ATOM 433 C GLY B 38 6.254 -8.985 6.905 1.00 25.00 C ATOM 434 O GLY B 38 7.101 -8.560 6.145 1.00 25.00 O ATOM 0 H GLY B 38 5.460 -8.404 4.584 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.314 -8.082 6.913 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.289 -9.834 6.879 1.00 25.00 H new ATOM 438 N SER B 39 6.549 -9.543 8.083 1.00 25.00 N ATOM 439 CA SER B 39 7.905 -9.496 8.615 1.00 25.00 C ATOM 440 C SER B 39 8.980 -10.123 7.792 1.00 25.00 C ATOM 441 O SER B 39 10.096 -9.666 7.812 1.00 25.00 O ATOM 442 CB SER B 39 7.919 -10.046 10.011 1.00 25.00 C ATOM 443 OG SER B 39 6.844 -9.500 10.753 1.00 25.00 O ATOM 0 H SER B 39 5.874 -10.025 8.676 1.00 25.00 H new ATOM 0 HA SER B 39 8.164 -8.437 8.597 1.00 25.00 H new ATOM 0 HB2 SER B 39 7.839 -11.133 9.984 1.00 25.00 H new ATOM 0 HB3 SER B 39 8.866 -9.808 10.496 1.00 25.00 H new ATOM 0 HG SER B 39 6.857 -9.864 11.663 1.00 25.00 H new ATOM 449 N HIS B 40 8.645 -11.138 6.984 1.00 25.00 N ATOM 450 CA HIS B 40 9.664 -11.739 6.117 1.00 25.00 C ATOM 451 C HIS B 40 10.265 -10.693 5.228 1.00 25.00 C ATOM 452 O HIS B 40 11.453 -10.721 4.965 1.00 25.00 O ATOM 453 CB HIS B 40 9.083 -12.860 5.297 1.00 25.00 C ATOM 454 CG HIS B 40 9.525 -14.242 5.731 1.00 25.00 C ATOM 455 ND1 HIS B 40 10.182 -15.147 4.902 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.395 -14.894 6.924 1.00 25.00 C ATOM 457 CE1 HIS B 40 10.343 -16.285 5.564 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.945 -16.160 6.785 1.00 25.00 N ATOM 0 H HIS B 40 7.713 -11.547 6.913 1.00 25.00 H new ATOM 0 HA HIS B 40 10.448 -12.158 6.748 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.996 -12.806 5.348 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.361 -12.713 4.253 1.00 25.00 H new ATOM 0 HD2 HIS B 40 8.943 -14.494 7.819 1.00 25.00 H new ATOM 0 HE1 HIS B 40 10.751 -17.191 5.140 1.00 25.00 H new ATOM 0 HE2 HIS B 40 10.021 -16.866 7.517 1.00 25.00 H new ATOM 467 N LEU B 41 9.435 -9.780 4.728 1.00 25.00 N ATOM 468 CA LEU B 41 9.892 -8.706 3.795 1.00 25.00 C ATOM 469 C LEU B 41 10.778 -7.740 4.550 1.00 25.00 C ATOM 470 O LEU B 41 11.863 -7.424 4.119 1.00 25.00 O ATOM 471 CB LEU B 41 8.653 -7.970 3.200 1.00 25.00 C ATOM 472 CG LEU B 41 8.886 -7.126 1.899 1.00 25.00 C ATOM 473 CD1 LEU B 41 7.568 -6.902 1.221 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.575 -5.796 2.196 1.00 25.00 C ATOM 0 H LEU B 41 8.438 -9.747 4.943 1.00 25.00 H new ATOM 0 HA LEU B 41 10.462 -9.140 2.974 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.886 -8.715 2.988 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.252 -7.307 3.967 1.00 25.00 H new ATOM 0 HG LEU B 41 9.551 -7.683 1.239 1.00 25.00 H new ATOM 0 HD11 LEU B 41 7.720 -6.316 0.315 1.00 25.00 H new ATOM 0 HD12 LEU B 41 7.125 -7.863 0.961 1.00 25.00 H new ATOM 0 HD13 LEU B 41 6.900 -6.364 1.893 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.717 -5.244 1.267 1.00 25.00 H new ATOM 0 HD22 LEU B 41 8.957 -5.210 2.876 1.00 25.00 H new ATOM 0 HD23 LEU B 41 10.544 -5.984 2.658 1.00 25.00 H new ATOM 486 N VAL B 42 10.273 -7.228 5.674 1.00 25.00 N ATOM 487 CA VAL B 42 11.039 -6.265 6.444 1.00 25.00 C ATOM 488 C VAL B 42 12.400 -6.886 6.772 1.00 25.00 C ATOM 489 O VAL B 42 13.437 -6.230 6.660 1.00 25.00 O ATOM 490 CB VAL B 42 10.269 -5.929 7.724 1.00 25.00 C ATOM 491 CG1 VAL B 42 11.076 -4.932 8.616 1.00 25.00 C ATOM 492 CG2 VAL B 42 8.935 -5.301 7.354 1.00 25.00 C ATOM 0 H VAL B 42 9.358 -7.461 6.059 1.00 25.00 H new ATOM 0 HA VAL B 42 11.193 -5.345 5.881 1.00 25.00 H new ATOM 0 HB VAL B 42 10.112 -6.849 8.287 1.00 25.00 H new ATOM 0 HG11 VAL B 42 10.507 -4.709 9.519 1.00 25.00 H new ATOM 0 HG12 VAL B 42 12.031 -5.380 8.890 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.253 -4.010 8.062 1.00 25.00 H new ATOM 0 HG21 VAL B 42 8.382 -5.060 8.262 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.108 -4.390 6.781 1.00 25.00 H new ATOM 0 HG23 VAL B 42 8.357 -6.003 6.753 1.00 25.00 H new ATOM 502 N GLU B 43 12.402 -8.171 7.129 1.00 25.00 N ATOM 503 CA GLU B 43 13.673 -8.874 7.572 1.00 25.00 C ATOM 504 C GLU B 43 14.654 -9.074 6.416 1.00 25.00 C ATOM 505 O GLU B 43 15.833 -8.803 6.571 1.00 25.00 O ATOM 506 CB GLU B 43 13.315 -10.254 8.193 1.00 25.00 C ATOM 507 CG GLU B 43 14.533 -10.983 8.814 1.00 25.00 C ATOM 508 CD GLU B 43 14.128 -12.109 9.742 1.00 25.00 C ATOM 509 OE1 GLU B 43 14.146 -12.031 10.925 1.00 25.00 O ATOM 510 OE2 GLU B 43 13.741 -13.169 9.132 1.00 25.00 O ATOM 0 H GLU B 43 11.571 -8.762 7.131 1.00 25.00 H new ATOM 0 HA GLU B 43 14.159 -8.239 8.313 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.555 -10.112 8.961 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.875 -10.888 7.423 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.158 -11.383 8.016 1.00 25.00 H new ATOM 0 HG3 GLU B 43 15.140 -10.264 9.365 1.00 25.00 H new ATOM 518 N ALA B 44 14.172 -9.585 5.274 1.00 25.00 N ATOM 519 CA ALA B 44 15.012 -9.745 4.065 1.00 25.00 C ATOM 520 C ALA B 44 15.640 -8.398 3.641 1.00 25.00 C ATOM 521 O ALA B 44 16.815 -8.290 3.363 1.00 25.00 O ATOM 522 CB ALA B 44 14.152 -10.294 2.905 1.00 25.00 C ATOM 0 H ALA B 44 13.208 -9.896 5.156 1.00 25.00 H new ATOM 0 HA ALA B 44 15.815 -10.444 4.299 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.772 -10.411 2.016 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.736 -11.261 3.187 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.341 -9.598 2.692 1.00 25.00 H new ATOM 528 N LEU B 45 14.784 -7.385 3.609 1.00 25.00 N ATOM 529 CA LEU B 45 15.161 -6.051 3.139 1.00 25.00 C ATOM 530 C LEU B 45 16.161 -5.429 4.111 1.00 25.00 C ATOM 531 O LEU B 45 17.063 -4.763 3.679 1.00 25.00 O ATOM 532 CB LEU B 45 13.922 -5.177 3.005 1.00 25.00 C ATOM 533 CG LEU B 45 14.068 -3.952 2.073 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.693 -3.583 1.471 1.00 25.00 C ATOM 535 CD2 LEU B 45 14.589 -2.675 2.758 1.00 25.00 C ATOM 0 H LEU B 45 13.811 -7.460 3.906 1.00 25.00 H new ATOM 0 HA LEU B 45 15.631 -6.130 2.159 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.101 -5.794 2.639 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.638 -4.825 3.997 1.00 25.00 H new ATOM 0 HG LEU B 45 14.799 -4.264 1.328 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.803 -2.719 0.815 1.00 25.00 H new ATOM 0 HD12 LEU B 45 12.308 -4.427 0.898 1.00 25.00 H new ATOM 0 HD13 LEU B 45 11.997 -3.342 2.274 1.00 25.00 H new ATOM 0 HD21 LEU B 45 14.658 -1.871 2.025 1.00 25.00 H new ATOM 0 HD22 LEU B 45 13.903 -2.383 3.553 1.00 25.00 H new ATOM 0 HD23 LEU B 45 15.575 -2.866 3.181 1.00 25.00 H new ATOM 547 N TYR B 46 16.048 -5.726 5.374 1.00 25.00 N ATOM 548 CA TYR B 46 17.041 -5.273 6.317 1.00 25.00 C ATOM 549 C TYR B 46 18.366 -5.996 6.138 1.00 25.00 C ATOM 550 O TYR B 46 19.445 -5.382 6.118 1.00 25.00 O ATOM 551 CB TYR B 46 16.537 -5.496 7.739 1.00 25.00 C ATOM 552 CG TYR B 46 17.465 -4.933 8.759 1.00 25.00 C ATOM 553 CD1 TYR B 46 17.378 -3.610 9.172 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.470 -5.733 9.334 1.00 25.00 C ATOM 555 CE1 TYR B 46 18.286 -3.057 10.109 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.373 -5.182 10.259 1.00 25.00 C ATOM 557 CZ TYR B 46 19.301 -3.856 10.651 1.00 25.00 C ATOM 558 OH TYR B 46 20.174 -3.318 11.537 1.00 25.00 O ATOM 0 H TYR B 46 15.288 -6.274 5.776 1.00 25.00 H new ATOM 0 HA TYR B 46 17.208 -4.211 6.135 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.555 -5.037 7.851 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.411 -6.564 7.915 1.00 25.00 H new ATOM 0 HD1 TYR B 46 16.596 -2.985 8.767 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.548 -6.776 9.063 1.00 25.00 H new ATOM 0 HE1 TYR B 46 18.196 -2.022 10.404 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.145 -5.811 10.676 1.00 25.00 H new ATOM 0 HH TYR B 46 20.816 -4.002 11.820 1.00 25.00 H new ATOM 568 N LEU B 47 18.293 -7.305 5.919 1.00 25.00 N ATOM 569 CA LEU B 47 19.494 -8.083 5.709 1.00 25.00 C ATOM 570 C LEU B 47 20.300 -7.576 4.517 1.00 25.00 C ATOM 571 O LEU B 47 21.561 -7.647 4.583 1.00 25.00 O ATOM 572 CB LEU B 47 19.195 -9.567 5.503 1.00 25.00 C ATOM 573 CG LEU B 47 18.746 -10.380 6.738 1.00 25.00 C ATOM 574 CD1 LEU B 47 18.280 -11.753 6.232 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.800 -10.535 7.783 1.00 25.00 C ATOM 0 H LEU B 47 17.424 -7.838 5.884 1.00 25.00 H new ATOM 0 HA LEU B 47 20.082 -7.964 6.619 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.418 -9.652 4.743 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.090 -10.038 5.097 1.00 25.00 H new ATOM 0 HG LEU B 47 17.943 -9.834 7.234 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.953 -12.360 7.076 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.451 -11.622 5.537 1.00 25.00 H new ATOM 0 HD13 LEU B 47 19.105 -12.252 5.723 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.404 -11.117 8.615 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.662 -11.049 7.357 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.105 -9.552 8.141 1.00 25.00 H new ATOM 587 N VAL B 48 19.629 -7.079 3.484 1.00 25.00 N ATOM 588 CA VAL B 48 20.376 -6.547 2.373 1.00 25.00 C ATOM 589 C VAL B 48 20.585 -5.008 2.390 1.00 25.00 C ATOM 590 O VAL B 48 21.623 -4.491 1.997 1.00 25.00 O ATOM 591 CB VAL B 48 19.791 -7.025 0.992 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.347 -6.604 0.806 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.663 -6.519 -0.189 1.00 25.00 C ATOM 0 H VAL B 48 18.613 -7.037 3.400 1.00 25.00 H new ATOM 0 HA VAL B 48 21.374 -6.967 2.499 1.00 25.00 H new ATOM 0 HB VAL B 48 19.815 -8.115 0.999 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.987 -6.956 -0.161 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.737 -7.036 1.600 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.277 -5.517 0.845 1.00 25.00 H new ATOM 0 HG21 VAL B 48 20.236 -6.864 -1.131 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.690 -5.429 -0.180 1.00 25.00 H new ATOM 0 HG23 VAL B 48 21.676 -6.908 -0.086 1.00 25.00 H new ATOM 603 N CYS B 49 19.537 -4.270 2.711 1.00 25.00 N ATOM 604 CA CYS B 49 19.534 -2.801 2.546 1.00 25.00 C ATOM 605 C CYS B 49 19.358 -2.067 3.900 1.00 25.00 C ATOM 606 O CYS B 49 19.036 -0.889 3.958 1.00 25.00 O ATOM 607 CB CYS B 49 18.414 -2.373 1.615 1.00 25.00 C ATOM 608 SG CYS B 49 18.592 -3.018 -0.048 1.00 25.00 S ATOM 0 H CYS B 49 18.670 -4.651 3.089 1.00 25.00 H new ATOM 0 HA CYS B 49 20.501 -2.530 2.123 1.00 25.00 H new ATOM 0 HB2 CYS B 49 17.461 -2.706 2.027 1.00 25.00 H new ATOM 0 HB3 CYS B 49 18.381 -1.284 1.574 1.00 25.00 H new ATOM 613 N GLY B 50 19.546 -2.806 4.990 1.00 25.00 N ATOM 614 CA GLY B 50 19.361 -2.288 6.330 1.00 25.00 C ATOM 615 C GLY B 50 20.314 -1.199 6.771 1.00 25.00 C ATOM 616 O GLY B 50 20.237 -0.858 7.924 1.00 25.00 O ATOM 0 H GLY B 50 19.832 -3.785 4.962 1.00 25.00 H new ATOM 0 HA2 GLY B 50 18.344 -1.904 6.410 1.00 25.00 H new ATOM 0 HA3 GLY B 50 19.444 -3.118 7.031 1.00 25.00 H new ATOM 620 N GLU B 51 21.158 -0.662 5.887 1.00 25.00 N ATOM 621 CA GLU B 51 22.029 0.433 6.267 1.00 25.00 C ATOM 622 C GLU B 51 21.188 1.704 6.547 1.00 25.00 C ATOM 623 O GLU B 51 21.561 2.521 7.392 1.00 25.00 O ATOM 624 CB GLU B 51 23.062 0.755 5.151 1.00 25.00 C ATOM 625 CG GLU B 51 23.892 -0.420 4.649 1.00 25.00 C ATOM 626 CD GLU B 51 23.123 -1.284 3.645 1.00 25.00 C ATOM 627 OE1 GLU B 51 22.142 -0.919 3.070 1.00 25.00 O ATOM 628 OE2 GLU B 51 23.603 -2.475 3.464 1.00 25.00 O ATOM 0 H GLU B 51 21.251 -0.968 4.918 1.00 25.00 H new ATOM 0 HA GLU B 51 22.567 0.127 7.165 1.00 25.00 H new ATOM 0 HB2 GLU B 51 22.529 1.186 4.303 1.00 25.00 H new ATOM 0 HB3 GLU B 51 23.742 1.522 5.523 1.00 25.00 H new ATOM 0 HG2 GLU B 51 24.803 -0.046 4.181 1.00 25.00 H new ATOM 0 HG3 GLU B 51 24.198 -1.035 5.496 1.00 25.00 H new ATOM 636 N GLN B 52 20.038 1.843 5.878 1.00 25.00 N ATOM 637 CA GLN B 52 19.122 2.952 6.144 1.00 25.00 C ATOM 638 C GLN B 52 17.631 2.556 5.918 1.00 25.00 C ATOM 639 O GLN B 52 16.760 3.417 6.005 1.00 25.00 O ATOM 640 CB GLN B 52 19.487 4.145 5.242 1.00 25.00 C ATOM 641 CG GLN B 52 19.445 3.849 3.741 1.00 25.00 C ATOM 642 CD GLN B 52 19.725 5.066 2.886 1.00 25.00 C ATOM 643 OE1 GLN B 52 18.990 6.058 2.930 1.00 25.00 O ATOM 644 NE2 GLN B 52 20.758 4.979 2.063 1.00 25.00 N ATOM 0 H GLN B 52 19.722 1.202 5.150 1.00 25.00 H new ATOM 0 HA GLN B 52 19.229 3.225 7.194 1.00 25.00 H new ATOM 0 HB2 GLN B 52 18.804 4.967 5.456 1.00 25.00 H new ATOM 0 HB3 GLN B 52 20.488 4.487 5.503 1.00 25.00 H new ATOM 0 HG2 GLN B 52 20.176 3.074 3.509 1.00 25.00 H new ATOM 0 HG3 GLN B 52 18.464 3.450 3.483 1.00 25.00 H new ATOM 0 HE21 GLN B 52 21.339 4.140 2.060 1.00 25.00 H new ATOM 0 HE22 GLN B 52 20.973 5.751 1.432 1.00 25.00 H new ATOM 653 N GLY B 53 17.361 1.270 5.632 1.00 25.00 N ATOM 654 CA GLY B 53 16.014 0.891 5.397 1.00 25.00 C ATOM 655 C GLY B 53 15.069 0.803 6.573 1.00 25.00 C ATOM 656 O GLY B 53 13.881 1.184 6.459 1.00 25.00 O ATOM 0 H GLY B 53 18.051 0.521 5.566 1.00 25.00 H new ATOM 0 HA2 GLY B 53 15.591 1.600 4.685 1.00 25.00 H new ATOM 0 HA3 GLY B 53 16.025 -0.083 4.908 1.00 25.00 H new ATOM 660 N PHE B 54 15.571 0.382 7.768 1.00 25.00 N ATOM 661 CA PHE B 54 14.784 0.383 9.015 1.00 25.00 C ATOM 662 C PHE B 54 15.730 0.648 10.160 1.00 25.00 C ATOM 663 O PHE B 54 16.916 0.542 10.003 1.00 25.00 O ATOM 664 CB PHE B 54 14.105 -0.961 9.268 1.00 25.00 C ATOM 665 CG PHE B 54 13.375 -1.526 8.088 1.00 25.00 C ATOM 666 CD1 PHE B 54 12.014 -1.186 7.868 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.004 -2.399 7.194 1.00 25.00 C ATOM 668 CE1 PHE B 54 11.308 -1.668 6.764 1.00 25.00 C ATOM 669 CE2 PHE B 54 13.332 -2.913 6.103 1.00 25.00 C ATOM 670 CZ PHE B 54 11.958 -2.560 5.877 1.00 25.00 C ATOM 0 H PHE B 54 16.524 0.037 7.884 1.00 25.00 H new ATOM 0 HA PHE B 54 14.010 1.146 8.930 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.860 -1.679 9.589 1.00 25.00 H new ATOM 0 HB3 PHE B 54 13.402 -0.848 10.093 1.00 25.00 H new ATOM 0 HD1 PHE B 54 11.513 -0.539 8.572 1.00 25.00 H new ATOM 0 HD2 PHE B 54 15.035 -2.676 7.360 1.00 25.00 H new ATOM 0 HE1 PHE B 54 10.286 -1.366 6.590 1.00 25.00 H new ATOM 0 HE2 PHE B 54 13.839 -3.579 5.421 1.00 25.00 H new ATOM 0 HZ PHE B 54 11.423 -2.973 5.034 1.00 25.00 H new