USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 386 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 24 THR OG1 : rot 40:sc= 0.837 USER MOD Single : A 37 SER OG : rot -104:sc= 0.7 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 86:sc= 1.04 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc=-0.00119 K(o=-0.0012,f=-1.4!) USER MOD Single : A 65 LYS NZ :NH3+ -154:sc= -0.167 (180deg=-1.2) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.653 -3.901 4.072 1.00 0.00 N ATOM 2 CA THR A 24 -16.677 -4.944 3.643 1.00 0.00 C ATOM 3 C THR A 24 -15.252 -4.496 3.976 1.00 0.00 C ATOM 4 O THR A 24 -14.488 -4.156 3.095 1.00 0.00 O ATOM 5 CB THR A 24 -16.865 -5.062 2.130 1.00 0.00 C ATOM 6 OG1 THR A 24 -18.190 -4.680 1.789 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.619 -6.506 1.693 1.00 0.00 C ATOM 0 HA THR A 24 -16.837 -5.897 4.147 1.00 0.00 H new ATOM 0 HB THR A 24 -16.156 -4.408 1.623 1.00 0.00 H new ATOM 0 HG1 THR A 24 -18.455 -3.905 2.326 1.00 0.00 H new ATOM 0 HG21 THR A 24 -16.754 -6.588 0.614 1.00 0.00 H new ATOM 0 HG22 THR A 24 -15.602 -6.797 1.955 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.326 -7.164 2.198 1.00 0.00 H new ATOM 15 N PRO A 25 -14.944 -4.510 5.244 1.00 0.00 N ATOM 16 CA PRO A 25 -13.594 -4.100 5.704 1.00 0.00 C ATOM 17 C PRO A 25 -12.559 -5.169 5.349 1.00 0.00 C ATOM 18 O PRO A 25 -11.437 -4.869 4.993 1.00 0.00 O ATOM 19 CB PRO A 25 -13.755 -3.971 7.216 1.00 0.00 C ATOM 20 CG PRO A 25 -14.901 -4.867 7.562 1.00 0.00 C ATOM 21 CD PRO A 25 -15.810 -4.908 6.359 1.00 0.00 C ATOM 0 HA PRO A 25 -13.244 -3.178 5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.846 -4.274 7.737 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.959 -2.940 7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -14.546 -5.867 7.811 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -15.434 -4.491 8.435 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.224 -5.904 6.206 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.653 -4.226 6.472 1.00 0.00 H new ATOM 29 N VAL A 26 -12.929 -6.418 5.445 1.00 0.00 N ATOM 30 CA VAL A 26 -11.971 -7.511 5.116 1.00 0.00 C ATOM 31 C VAL A 26 -11.531 -7.410 3.651 1.00 0.00 C ATOM 32 O VAL A 26 -10.405 -7.712 3.310 1.00 0.00 O ATOM 33 CB VAL A 26 -12.751 -8.803 5.354 1.00 0.00 C ATOM 34 CG1 VAL A 26 -13.282 -8.823 6.789 1.00 0.00 C ATOM 35 CG2 VAL A 26 -13.926 -8.871 4.376 1.00 0.00 C ATOM 0 H VAL A 26 -13.856 -6.728 5.738 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.066 -7.463 5.721 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.095 -9.659 5.199 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -13.838 -9.745 6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -12.446 -8.770 7.487 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.940 -7.968 6.945 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -14.485 -9.792 4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -14.581 -8.015 4.535 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -13.549 -8.855 3.353 1.00 0.00 H new ATOM 45 N LEU A 27 -12.412 -6.988 2.786 1.00 0.00 N ATOM 46 CA LEU A 27 -12.048 -6.875 1.344 1.00 0.00 C ATOM 47 C LEU A 27 -10.846 -5.944 1.173 1.00 0.00 C ATOM 48 O LEU A 27 -9.984 -6.171 0.346 1.00 0.00 O ATOM 49 CB LEU A 27 -13.284 -6.276 0.672 1.00 0.00 C ATOM 50 CG LEU A 27 -13.374 -6.773 -0.770 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.042 -6.524 -1.480 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.679 -8.273 -0.772 1.00 0.00 C ATOM 0 H LEU A 27 -13.368 -6.716 3.015 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.771 -7.836 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.182 -6.558 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.229 -5.188 0.690 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.168 -6.238 -1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.106 -6.879 -2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.822 -5.456 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.247 -7.059 -0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.744 -8.630 -1.800 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.883 -8.807 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.627 -8.452 -0.265 1.00 0.00 H new ATOM 64 N VAL A 28 -10.786 -4.897 1.946 1.00 0.00 N ATOM 65 CA VAL A 28 -9.648 -3.943 1.832 1.00 0.00 C ATOM 66 C VAL A 28 -8.324 -4.649 2.140 1.00 0.00 C ATOM 67 O VAL A 28 -7.338 -4.465 1.453 1.00 0.00 O ATOM 68 CB VAL A 28 -9.941 -2.866 2.875 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.753 -1.910 2.980 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.190 -2.088 2.455 1.00 0.00 C ATOM 0 H VAL A 28 -11.479 -4.659 2.655 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.552 -3.529 0.828 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.108 -3.334 3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.967 -1.144 3.725 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.864 -2.466 3.277 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.580 -1.437 2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.405 -1.317 3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.019 -1.621 1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.037 -2.770 2.385 1.00 0.00 H new ATOM 80 N ILE A 29 -8.293 -5.454 3.166 1.00 0.00 N ATOM 81 CA ILE A 29 -7.034 -6.178 3.510 1.00 0.00 C ATOM 82 C ILE A 29 -6.675 -7.175 2.404 1.00 0.00 C ATOM 83 O ILE A 29 -5.521 -7.362 2.075 1.00 0.00 O ATOM 84 CB ILE A 29 -7.344 -6.911 4.813 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.681 -5.890 5.903 1.00 0.00 C ATOM 86 CG2 ILE A 29 -6.126 -7.729 5.243 1.00 0.00 C ATOM 87 CD1 ILE A 29 -8.157 -6.623 7.159 1.00 0.00 C ATOM 0 H ILE A 29 -9.084 -5.643 3.782 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.185 -5.503 3.614 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.193 -7.577 4.661 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.804 -5.285 6.133 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.456 -5.209 5.551 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.349 -8.252 6.173 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.884 -8.456 4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.276 -7.064 5.395 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.397 -5.896 7.935 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.045 -7.209 6.924 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.368 -7.286 7.514 1.00 0.00 H new ATOM 99 N LEU A 30 -7.656 -7.817 1.835 1.00 0.00 N ATOM 100 CA LEU A 30 -7.374 -8.817 0.765 1.00 0.00 C ATOM 101 C LEU A 30 -6.672 -8.147 -0.421 1.00 0.00 C ATOM 102 O LEU A 30 -5.741 -8.683 -0.988 1.00 0.00 O ATOM 103 CB LEU A 30 -8.747 -9.341 0.347 1.00 0.00 C ATOM 104 CG LEU A 30 -8.579 -10.450 -0.689 1.00 0.00 C ATOM 105 CD1 LEU A 30 -8.057 -11.715 -0.004 1.00 0.00 C ATOM 106 CD2 LEU A 30 -9.931 -10.745 -1.340 1.00 0.00 C ATOM 0 H LEU A 30 -8.642 -7.693 2.064 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.717 -9.615 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.283 -9.721 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.346 -8.530 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.868 -10.131 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.937 -12.506 -0.744 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.094 -11.505 0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.767 -12.035 0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.813 -11.537 -2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.640 -11.064 -0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.304 -9.845 -1.828 1.00 0.00 H new ATOM 118 N LEU A 31 -7.114 -6.980 -0.802 1.00 0.00 N ATOM 119 CA LEU A 31 -6.465 -6.271 -1.943 1.00 0.00 C ATOM 120 C LEU A 31 -5.062 -5.800 -1.548 1.00 0.00 C ATOM 121 O LEU A 31 -4.111 -5.968 -2.285 1.00 0.00 O ATOM 122 CB LEU A 31 -7.373 -5.077 -2.232 1.00 0.00 C ATOM 123 CG LEU A 31 -6.844 -4.321 -3.452 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.105 -5.142 -4.716 1.00 0.00 C ATOM 125 CD2 LEU A 31 -7.558 -2.973 -3.564 1.00 0.00 C ATOM 0 H LEU A 31 -7.897 -6.486 -0.373 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.346 -6.914 -2.815 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.392 -5.417 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.408 -4.415 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.772 -4.158 -3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.728 -4.602 -5.585 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.597 -6.103 -4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.177 -5.306 -4.828 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.182 -2.433 -4.433 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.630 -3.137 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.372 -2.387 -2.664 1.00 0.00 H new ATOM 137 N GLY A 32 -4.924 -5.213 -0.391 1.00 0.00 N ATOM 138 CA GLY A 32 -3.595 -4.677 0.018 1.00 0.00 C ATOM 139 C GLY A 32 -2.599 -5.831 0.148 1.00 0.00 C ATOM 140 O GLY A 32 -1.495 -5.772 -0.356 1.00 0.00 O ATOM 0 H GLY A 32 -5.673 -5.081 0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.239 -3.956 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.681 -4.147 0.967 1.00 0.00 H new ATOM 144 N VAL A 33 -2.982 -6.881 0.822 1.00 0.00 N ATOM 145 CA VAL A 33 -2.046 -8.024 1.027 1.00 0.00 C ATOM 146 C VAL A 33 -1.605 -8.599 -0.321 1.00 0.00 C ATOM 147 O VAL A 33 -0.450 -8.918 -0.525 1.00 0.00 O ATOM 148 CB VAL A 33 -2.858 -9.058 1.808 1.00 0.00 C ATOM 149 CG1 VAL A 33 -3.294 -8.464 3.147 1.00 0.00 C ATOM 150 CG2 VAL A 33 -4.095 -9.451 0.999 1.00 0.00 C ATOM 0 H VAL A 33 -3.905 -6.997 1.241 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.140 -7.727 1.555 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.243 -9.940 1.987 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.873 -9.203 3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.413 -8.184 3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.908 -7.581 2.971 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.674 -10.188 1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.708 -8.568 0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.785 -9.878 0.045 1.00 0.00 H new ATOM 160 N VAL A 34 -2.522 -8.742 -1.238 1.00 0.00 N ATOM 161 CA VAL A 34 -2.162 -9.275 -2.584 1.00 0.00 C ATOM 162 C VAL A 34 -1.162 -8.350 -3.284 1.00 0.00 C ATOM 163 O VAL A 34 -0.239 -8.799 -3.935 1.00 0.00 O ATOM 164 CB VAL A 34 -3.483 -9.314 -3.352 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.209 -9.604 -4.829 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.373 -10.416 -2.774 1.00 0.00 C ATOM 0 H VAL A 34 -3.508 -8.512 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.688 -10.255 -2.524 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.986 -8.351 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.152 -9.632 -5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.573 -8.821 -5.242 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.707 -10.567 -4.924 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.316 -10.446 -3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.869 -11.378 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.569 -10.211 -1.722 1.00 0.00 H new ATOM 176 N GLY A 35 -1.338 -7.063 -3.163 1.00 0.00 N ATOM 177 CA GLY A 35 -0.395 -6.119 -3.827 1.00 0.00 C ATOM 178 C GLY A 35 1.028 -6.356 -3.315 1.00 0.00 C ATOM 179 O GLY A 35 1.983 -6.299 -4.063 1.00 0.00 O ATOM 0 H GLY A 35 -2.092 -6.625 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.429 -6.257 -4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.696 -5.091 -3.627 1.00 0.00 H new ATOM 183 N LEU A 36 1.179 -6.620 -2.046 1.00 0.00 N ATOM 184 CA LEU A 36 2.544 -6.862 -1.492 1.00 0.00 C ATOM 185 C LEU A 36 3.209 -8.049 -2.197 1.00 0.00 C ATOM 186 O LEU A 36 4.395 -8.043 -2.462 1.00 0.00 O ATOM 187 CB LEU A 36 2.321 -7.180 -0.012 1.00 0.00 C ATOM 188 CG LEU A 36 1.707 -5.966 0.686 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.537 -6.268 2.176 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.629 -4.756 0.515 1.00 0.00 C ATOM 0 H LEU A 36 0.418 -6.679 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 36 3.200 -6.003 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.662 -8.043 0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.267 -7.444 0.460 1.00 0.00 H new ATOM 0 HG LEU A 36 0.735 -5.747 0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.099 -5.403 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.881 -7.129 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.510 -6.487 2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.190 -3.891 1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.601 -4.974 0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.752 -4.540 -0.546 1.00 0.00 H new ATOM 202 N SER A 37 2.454 -9.071 -2.496 1.00 0.00 N ATOM 203 CA SER A 37 3.040 -10.263 -3.175 1.00 0.00 C ATOM 204 C SER A 37 3.695 -9.865 -4.503 1.00 0.00 C ATOM 205 O SER A 37 4.811 -10.251 -4.795 1.00 0.00 O ATOM 206 CB SER A 37 1.852 -11.193 -3.419 1.00 0.00 C ATOM 207 OG SER A 37 1.131 -10.748 -4.561 1.00 0.00 O ATOM 0 H SER A 37 1.455 -9.132 -2.299 1.00 0.00 H new ATOM 0 HA SER A 37 3.819 -10.735 -2.577 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.201 -12.214 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.200 -11.205 -2.546 1.00 0.00 H new ATOM 0 HG SER A 37 0.307 -10.302 -4.274 1.00 0.00 H new ATOM 213 N ALA A 38 3.012 -9.103 -5.313 1.00 0.00 N ATOM 214 CA ALA A 38 3.619 -8.650 -6.599 1.00 0.00 C ATOM 215 C ALA A 38 4.946 -7.933 -6.337 1.00 0.00 C ATOM 216 O ALA A 38 5.874 -8.020 -7.117 1.00 0.00 O ATOM 217 CB ALA A 38 2.598 -7.684 -7.200 1.00 0.00 C ATOM 0 H ALA A 38 2.062 -8.775 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 38 3.836 -9.483 -7.268 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.972 -7.305 -8.151 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.655 -8.206 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.438 -6.851 -6.515 1.00 0.00 H new ATOM 223 N LEU A 39 5.041 -7.220 -5.250 1.00 0.00 N ATOM 224 CA LEU A 39 6.306 -6.496 -4.937 1.00 0.00 C ATOM 225 C LEU A 39 7.045 -7.177 -3.781 1.00 0.00 C ATOM 226 O LEU A 39 6.664 -7.057 -2.633 1.00 0.00 O ATOM 227 CB LEU A 39 5.864 -5.090 -4.536 1.00 0.00 C ATOM 228 CG LEU A 39 5.034 -4.478 -5.664 1.00 0.00 C ATOM 229 CD1 LEU A 39 4.698 -3.025 -5.323 1.00 0.00 C ATOM 230 CD2 LEU A 39 5.838 -4.522 -6.966 1.00 0.00 C ATOM 0 H LEU A 39 4.296 -7.107 -4.563 1.00 0.00 H new ATOM 0 HA LEU A 39 6.993 -6.486 -5.783 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.278 -5.129 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.735 -4.467 -4.331 1.00 0.00 H new ATOM 0 HG LEU A 39 4.111 -5.044 -5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.106 -2.590 -6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.128 -2.992 -4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.620 -2.457 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.248 -4.086 -7.773 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.761 -3.955 -6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.078 -5.557 -7.210 1.00 0.00 H new ATOM 242 N THR A 40 8.093 -7.897 -4.074 1.00 0.00 N ATOM 243 CA THR A 40 8.843 -8.598 -2.992 1.00 0.00 C ATOM 244 C THR A 40 10.352 -8.533 -3.250 1.00 0.00 C ATOM 245 O THR A 40 11.073 -9.476 -2.996 1.00 0.00 O ATOM 246 CB THR A 40 8.349 -10.045 -3.047 1.00 0.00 C ATOM 247 OG1 THR A 40 8.481 -10.540 -4.373 1.00 0.00 O ATOM 248 CG2 THR A 40 6.881 -10.099 -2.622 1.00 0.00 C ATOM 0 H THR A 40 8.463 -8.031 -5.015 1.00 0.00 H new ATOM 0 HA THR A 40 8.676 -8.143 -2.016 1.00 0.00 H new ATOM 0 HB THR A 40 8.944 -10.659 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.166 -11.467 -4.409 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.529 -11.130 -2.661 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.783 -9.720 -1.605 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.284 -9.486 -3.297 1.00 0.00 H new ATOM 256 N GLY A 41 10.836 -7.432 -3.755 1.00 0.00 N ATOM 257 CA GLY A 41 12.297 -7.324 -4.037 1.00 0.00 C ATOM 258 C GLY A 41 12.792 -5.924 -3.666 1.00 0.00 C ATOM 259 O GLY A 41 12.079 -4.949 -3.800 1.00 0.00 O ATOM 0 H GLY A 41 10.286 -6.604 -3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.844 -8.076 -3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.489 -7.520 -5.092 1.00 0.00 H new ATOM 263 N TYR A 42 14.006 -5.817 -3.197 1.00 0.00 N ATOM 264 CA TYR A 42 14.547 -4.477 -2.823 1.00 0.00 C ATOM 265 C TYR A 42 14.684 -3.587 -4.064 1.00 0.00 C ATOM 266 O TYR A 42 14.515 -4.033 -5.182 1.00 0.00 O ATOM 267 CB TYR A 42 15.922 -4.761 -2.218 1.00 0.00 C ATOM 268 CG TYR A 42 15.759 -5.593 -0.968 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.407 -4.980 0.240 1.00 0.00 C ATOM 270 CD2 TYR A 42 15.964 -6.978 -1.016 1.00 0.00 C ATOM 271 CE1 TYR A 42 15.255 -5.750 1.399 1.00 0.00 C ATOM 272 CE2 TYR A 42 15.813 -7.748 0.143 1.00 0.00 C ATOM 273 CZ TYR A 42 15.459 -7.135 1.351 1.00 0.00 C ATOM 274 OH TYR A 42 15.311 -7.894 2.494 1.00 0.00 O ATOM 0 H TYR A 42 14.647 -6.598 -3.057 1.00 0.00 H new ATOM 0 HA TYR A 42 13.892 -3.951 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.547 -5.287 -2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.428 -3.825 -1.981 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.253 -3.912 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.238 -7.451 -1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.981 -5.276 2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.970 -8.816 0.105 1.00 0.00 H new ATOM 0 HH TYR A 42 15.487 -8.835 2.287 1.00 0.00 H new ATOM 284 N LEU A 43 14.994 -2.335 -3.873 1.00 0.00 N ATOM 285 CA LEU A 43 15.131 -1.411 -5.036 1.00 0.00 C ATOM 286 C LEU A 43 15.647 -0.048 -4.564 1.00 0.00 C ATOM 287 O LEU A 43 15.099 0.554 -3.663 1.00 0.00 O ATOM 288 CB LEU A 43 13.718 -1.277 -5.606 1.00 0.00 C ATOM 289 CG LEU A 43 13.758 -0.439 -6.884 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.398 -1.251 -8.011 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.332 -0.052 -7.283 1.00 0.00 C ATOM 0 H LEU A 43 15.159 -1.910 -2.961 1.00 0.00 H new ATOM 0 HA LEU A 43 15.836 -1.783 -5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.306 -2.263 -5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.062 -0.809 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 43 14.346 0.462 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.425 -0.652 -8.921 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.414 -1.528 -7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.812 -2.153 -8.188 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.359 0.546 -8.194 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.746 -0.954 -7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.875 0.528 -6.482 1.00 0.00 H new ATOM 303 N ASP A 44 16.696 0.446 -5.166 1.00 0.00 N ATOM 304 CA ASP A 44 17.231 1.778 -4.759 1.00 0.00 C ATOM 305 C ASP A 44 16.246 2.886 -5.143 1.00 0.00 C ATOM 306 O ASP A 44 15.169 2.627 -5.643 1.00 0.00 O ATOM 307 CB ASP A 44 18.540 1.930 -5.533 1.00 0.00 C ATOM 308 CG ASP A 44 19.547 0.885 -5.047 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.298 0.288 -4.013 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.548 0.700 -5.718 1.00 0.00 O ATOM 0 H ASP A 44 17.205 -0.014 -5.921 1.00 0.00 H new ATOM 0 HA ASP A 44 17.383 1.851 -3.682 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.359 1.807 -6.601 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.944 2.933 -5.392 1.00 0.00 H new ATOM 315 N TYR A 45 16.607 4.118 -4.916 1.00 0.00 N ATOM 316 CA TYR A 45 15.684 5.240 -5.253 1.00 0.00 C ATOM 317 C TYR A 45 16.216 6.017 -6.460 1.00 0.00 C ATOM 318 O TYR A 45 17.371 6.389 -6.509 1.00 0.00 O ATOM 319 CB TYR A 45 15.667 6.126 -4.007 1.00 0.00 C ATOM 320 CG TYR A 45 16.939 6.938 -3.951 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.077 6.414 -3.326 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.979 8.216 -4.520 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.255 7.167 -3.273 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.158 8.969 -4.467 1.00 0.00 C ATOM 325 CZ TYR A 45 19.296 8.445 -3.842 1.00 0.00 C ATOM 326 OH TYR A 45 20.457 9.188 -3.788 1.00 0.00 O ATOM 0 H TYR A 45 17.501 4.398 -4.512 1.00 0.00 H new ATOM 0 HA TYR A 45 14.686 4.890 -5.517 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.801 6.788 -4.030 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.575 5.511 -3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.046 5.429 -2.885 1.00 0.00 H new ATOM 0 HD2 TYR A 45 16.100 8.621 -5.000 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.133 6.762 -2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.190 9.954 -4.908 1.00 0.00 H new ATOM 0 HH TYR A 45 20.314 10.050 -4.231 1.00 0.00 H new ATOM 336 N VAL A 46 15.382 6.267 -7.432 1.00 0.00 N ATOM 337 CA VAL A 46 15.842 7.023 -8.632 1.00 0.00 C ATOM 338 C VAL A 46 15.432 8.493 -8.520 1.00 0.00 C ATOM 339 O VAL A 46 15.400 9.059 -7.445 1.00 0.00 O ATOM 340 CB VAL A 46 15.136 6.358 -9.813 1.00 0.00 C ATOM 341 CG1 VAL A 46 16.026 6.442 -11.053 1.00 0.00 C ATOM 342 CG2 VAL A 46 14.864 4.889 -9.480 1.00 0.00 C ATOM 0 H VAL A 46 14.403 5.981 -7.448 1.00 0.00 H new ATOM 0 HA VAL A 46 16.926 7.004 -8.742 1.00 0.00 H new ATOM 0 HB VAL A 46 14.193 6.869 -10.008 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.522 5.968 -11.895 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.222 7.488 -11.290 1.00 0.00 H new ATOM 0 HG13 VAL A 46 16.969 5.931 -10.859 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.360 4.412 -10.321 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.808 4.379 -9.286 1.00 0.00 H new ATOM 0 HG23 VAL A 46 14.230 4.828 -8.595 1.00 0.00 H new ATOM 352 N LEU A 47 15.118 9.118 -9.622 1.00 0.00 N ATOM 353 CA LEU A 47 14.728 10.555 -9.580 1.00 0.00 C ATOM 354 C LEU A 47 13.521 10.750 -8.657 1.00 0.00 C ATOM 355 O LEU A 47 13.413 11.741 -7.963 1.00 0.00 O ATOM 356 CB LEU A 47 14.356 10.910 -11.020 1.00 0.00 C ATOM 357 CG LEU A 47 14.040 12.401 -11.116 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.337 13.205 -11.007 1.00 0.00 C ATOM 359 CD2 LEU A 47 13.372 12.695 -12.461 1.00 0.00 C ATOM 0 H LEU A 47 15.115 8.695 -10.550 1.00 0.00 H new ATOM 0 HA LEU A 47 15.530 11.186 -9.197 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.177 10.658 -11.691 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.494 10.324 -11.338 1.00 0.00 H new ATOM 0 HG LEU A 47 13.367 12.682 -10.306 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.112 14.269 -11.075 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.815 12.996 -10.050 1.00 0.00 H new ATOM 0 HD13 LEU A 47 16.009 12.923 -11.818 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.146 13.759 -12.530 1.00 0.00 H new ATOM 0 HD22 LEU A 47 14.045 12.414 -13.271 1.00 0.00 H new ATOM 0 HD23 LEU A 47 12.448 12.122 -12.541 1.00 0.00 H new ATOM 371 N LEU A 48 12.611 9.815 -8.651 1.00 0.00 N ATOM 372 CA LEU A 48 11.413 9.948 -7.772 1.00 0.00 C ATOM 373 C LEU A 48 10.948 8.574 -7.282 1.00 0.00 C ATOM 374 O LEU A 48 10.578 7.728 -8.070 1.00 0.00 O ATOM 375 CB LEU A 48 10.344 10.586 -8.662 1.00 0.00 C ATOM 376 CG LEU A 48 9.769 11.821 -7.966 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.189 11.418 -6.609 1.00 0.00 C ATOM 378 CD2 LEU A 48 10.881 12.851 -7.758 1.00 0.00 C ATOM 0 H LEU A 48 12.644 8.966 -9.215 1.00 0.00 H new ATOM 0 HA LEU A 48 11.621 10.543 -6.883 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.776 10.865 -9.623 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.550 9.868 -8.866 1.00 0.00 H new ATOM 0 HG LEU A 48 8.982 12.253 -8.584 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.779 12.298 -6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 48 8.398 10.682 -6.755 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.976 10.986 -5.991 1.00 0.00 H new ATOM 0 HD21 LEU A 48 10.473 13.732 -7.262 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.667 12.418 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 48 11.296 13.138 -8.724 1.00 0.00 H new ATOM 390 N PRO A 49 10.976 8.402 -5.988 1.00 0.00 N ATOM 391 CA PRO A 49 10.549 7.116 -5.383 1.00 0.00 C ATOM 392 C PRO A 49 9.031 6.955 -5.500 1.00 0.00 C ATOM 393 O PRO A 49 8.322 6.918 -4.515 1.00 0.00 O ATOM 394 CB PRO A 49 10.976 7.250 -3.924 1.00 0.00 C ATOM 395 CG PRO A 49 11.014 8.723 -3.670 1.00 0.00 C ATOM 396 CD PRO A 49 11.398 9.375 -4.972 1.00 0.00 C ATOM 0 HA PRO A 49 10.985 6.243 -5.868 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.271 6.752 -3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.951 6.794 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.043 9.082 -3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.736 8.963 -2.889 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.896 10.334 -5.103 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.470 9.567 -5.023 1.00 0.00 H new ATOM 404 N ALA A 50 8.526 6.855 -6.702 1.00 0.00 N ATOM 405 CA ALA A 50 7.055 6.693 -6.885 1.00 0.00 C ATOM 406 C ALA A 50 6.569 5.433 -6.162 1.00 0.00 C ATOM 407 O ALA A 50 5.458 5.376 -5.674 1.00 0.00 O ATOM 408 CB ALA A 50 6.856 6.553 -8.395 1.00 0.00 C ATOM 0 H ALA A 50 9.070 6.879 -7.565 1.00 0.00 H new ATOM 0 HA ALA A 50 6.493 7.533 -6.476 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.795 6.429 -8.612 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.227 7.447 -8.895 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.404 5.682 -8.755 1.00 0.00 H new ATOM 414 N LEU A 51 7.393 4.423 -6.094 1.00 0.00 N ATOM 415 CA LEU A 51 6.976 3.161 -5.411 1.00 0.00 C ATOM 416 C LEU A 51 6.806 3.403 -3.908 1.00 0.00 C ATOM 417 O LEU A 51 5.806 3.041 -3.321 1.00 0.00 O ATOM 418 CB LEU A 51 8.119 2.177 -5.670 1.00 0.00 C ATOM 419 CG LEU A 51 7.857 1.415 -6.973 1.00 0.00 C ATOM 420 CD1 LEU A 51 6.775 0.358 -6.741 1.00 0.00 C ATOM 421 CD2 LEU A 51 7.384 2.395 -8.050 1.00 0.00 C ATOM 0 H LEU A 51 8.337 4.415 -6.481 1.00 0.00 H new ATOM 0 HA LEU A 51 6.022 2.786 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.066 2.713 -5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.205 1.477 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 51 8.777 0.929 -7.298 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.590 -0.183 -7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.108 -0.341 -5.974 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.855 0.844 -6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.197 1.854 -8.978 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.465 2.881 -7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.153 3.149 -8.218 1.00 0.00 H new ATOM 433 N ALA A 52 7.775 4.012 -3.282 1.00 0.00 N ATOM 434 CA ALA A 52 7.663 4.289 -1.821 1.00 0.00 C ATOM 435 C ALA A 52 6.397 5.102 -1.531 1.00 0.00 C ATOM 436 O ALA A 52 5.665 4.818 -0.603 1.00 0.00 O ATOM 437 CB ALA A 52 8.911 5.103 -1.479 1.00 0.00 C ATOM 0 H ALA A 52 8.640 4.330 -3.719 1.00 0.00 H new ATOM 0 HA ALA A 52 7.595 3.375 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.905 5.349 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.801 4.519 -1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.917 6.023 -2.064 1.00 0.00 H new ATOM 443 N ILE A 53 6.135 6.110 -2.316 1.00 0.00 N ATOM 444 CA ILE A 53 4.907 6.929 -2.096 1.00 0.00 C ATOM 445 C ILE A 53 3.654 6.089 -2.361 1.00 0.00 C ATOM 446 O ILE A 53 2.695 6.136 -1.617 1.00 0.00 O ATOM 447 CB ILE A 53 5.008 8.073 -3.104 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.302 8.855 -2.859 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.809 9.009 -2.939 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.407 9.218 -1.376 1.00 0.00 C ATOM 0 H ILE A 53 6.717 6.403 -3.101 1.00 0.00 H new ATOM 0 HA ILE A 53 4.833 7.293 -1.071 1.00 0.00 H new ATOM 0 HB ILE A 53 5.013 7.666 -4.115 1.00 0.00 H new ATOM 0 HG12 ILE A 53 7.163 8.258 -3.160 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.313 9.759 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.882 9.824 -3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.887 8.454 -3.113 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.802 9.417 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.328 9.774 -1.202 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.553 9.832 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 53 6.415 8.307 -0.778 1.00 0.00 H new ATOM 462 N PHE A 54 3.654 5.326 -3.419 1.00 0.00 N ATOM 463 CA PHE A 54 2.467 4.476 -3.728 1.00 0.00 C ATOM 464 C PHE A 54 2.123 3.582 -2.531 1.00 0.00 C ATOM 465 O PHE A 54 0.976 3.458 -2.149 1.00 0.00 O ATOM 466 CB PHE A 54 2.894 3.628 -4.927 1.00 0.00 C ATOM 467 CG PHE A 54 1.720 2.814 -5.415 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.796 3.380 -6.301 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.555 1.493 -4.981 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.294 2.626 -6.752 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.465 0.739 -5.432 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.459 1.306 -6.319 1.00 0.00 C ATOM 0 H PHE A 54 4.424 5.254 -4.084 1.00 0.00 H new ATOM 0 HA PHE A 54 1.578 5.070 -3.941 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.262 4.270 -5.727 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.715 2.968 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.924 4.398 -6.637 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.269 1.056 -4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.008 3.064 -7.434 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.337 -0.279 -5.096 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.299 0.724 -6.669 1.00 0.00 H new ATOM 482 N ILE A 55 3.104 2.957 -1.940 1.00 0.00 N ATOM 483 CA ILE A 55 2.830 2.091 -0.754 1.00 0.00 C ATOM 484 C ILE A 55 2.288 2.931 0.406 1.00 0.00 C ATOM 485 O ILE A 55 1.345 2.552 1.072 1.00 0.00 O ATOM 486 CB ILE A 55 4.184 1.485 -0.384 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.696 0.628 -1.546 1.00 0.00 C ATOM 488 CG2 ILE A 55 4.027 0.611 0.862 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.650 -0.434 -1.893 1.00 0.00 C ATOM 0 H ILE A 55 4.082 3.007 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 55 2.083 1.327 -0.969 1.00 0.00 H new ATOM 0 HB ILE A 55 4.896 2.285 -0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.896 1.255 -2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.638 0.152 -1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.992 0.178 1.127 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.663 1.220 1.690 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.315 -0.188 0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.012 -1.045 -2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.473 -1.068 -1.024 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.719 0.053 -2.183 1.00 0.00 H new ATOM 501 N GLY A 56 2.882 4.066 0.658 1.00 0.00 N ATOM 502 CA GLY A 56 2.396 4.935 1.768 1.00 0.00 C ATOM 503 C GLY A 56 0.907 5.234 1.583 1.00 0.00 C ATOM 504 O GLY A 56 0.115 5.069 2.489 1.00 0.00 O ATOM 0 H GLY A 56 3.684 4.429 0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.560 4.442 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.963 5.866 1.787 1.00 0.00 H new ATOM 508 N LEU A 57 0.518 5.677 0.420 1.00 0.00 N ATOM 509 CA LEU A 57 -0.930 5.930 0.167 1.00 0.00 C ATOM 510 C LEU A 57 -1.724 4.624 0.264 1.00 0.00 C ATOM 511 O LEU A 57 -2.836 4.597 0.757 1.00 0.00 O ATOM 512 CB LEU A 57 -0.993 6.489 -1.256 1.00 0.00 C ATOM 513 CG LEU A 57 -2.428 6.904 -1.580 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.781 8.169 -0.796 1.00 0.00 C ATOM 515 CD2 LEU A 57 -2.552 7.183 -3.080 1.00 0.00 C ATOM 0 H LEU A 57 1.138 5.875 -0.365 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.360 6.617 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.326 7.346 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.651 5.738 -1.968 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.111 6.101 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.804 8.466 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.692 7.972 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.099 8.972 -1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.575 7.479 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.870 7.986 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.299 6.282 -3.640 1.00 0.00 H new ATOM 527 N THR A 58 -1.166 3.543 -0.204 1.00 0.00 N ATOM 528 CA THR A 58 -1.890 2.239 -0.141 1.00 0.00 C ATOM 529 C THR A 58 -2.105 1.815 1.315 1.00 0.00 C ATOM 530 O THR A 58 -3.198 1.464 1.713 1.00 0.00 O ATOM 531 CB THR A 58 -0.971 1.244 -0.851 1.00 0.00 C ATOM 532 OG1 THR A 58 -0.747 1.676 -2.186 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.624 -0.138 -0.862 1.00 0.00 C ATOM 0 H THR A 58 -0.239 3.504 -0.628 1.00 0.00 H new ATOM 0 HA THR A 58 -2.875 2.295 -0.604 1.00 0.00 H new ATOM 0 HB THR A 58 -0.019 1.189 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.003 2.313 -2.203 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.968 -0.846 -1.368 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.793 -0.469 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.577 -0.086 -1.388 1.00 0.00 H new ATOM 541 N ILE A 59 -1.068 1.832 2.105 1.00 0.00 N ATOM 542 CA ILE A 59 -1.213 1.456 3.543 1.00 0.00 C ATOM 543 C ILE A 59 -2.070 2.482 4.294 1.00 0.00 C ATOM 544 O ILE A 59 -2.920 2.127 5.085 1.00 0.00 O ATOM 545 CB ILE A 59 0.215 1.433 4.087 1.00 0.00 C ATOM 546 CG1 ILE A 59 1.030 0.391 3.317 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.193 1.062 5.571 1.00 0.00 C ATOM 548 CD1 ILE A 59 0.326 -0.964 3.399 1.00 0.00 C ATOM 0 H ILE A 59 -0.124 2.090 1.818 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.714 0.496 3.667 1.00 0.00 H new ATOM 0 HB ILE A 59 0.666 2.418 3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 59 1.139 0.695 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.034 0.318 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.212 1.046 5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.392 1.799 6.122 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.257 0.077 5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.904 -1.708 2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.240 -1.267 4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.669 -0.884 2.962 1.00 0.00 H new ATOM 560 N TYR A 60 -1.864 3.749 4.054 1.00 0.00 N ATOM 561 CA TYR A 60 -2.686 4.776 4.758 1.00 0.00 C ATOM 562 C TYR A 60 -4.171 4.570 4.430 1.00 0.00 C ATOM 563 O TYR A 60 -5.017 4.551 5.304 1.00 0.00 O ATOM 564 CB TYR A 60 -2.213 6.126 4.209 1.00 0.00 C ATOM 565 CG TYR A 60 -1.014 6.615 4.987 1.00 0.00 C ATOM 566 CD1 TYR A 60 0.105 5.787 5.148 1.00 0.00 C ATOM 567 CD2 TYR A 60 -1.026 7.894 5.555 1.00 0.00 C ATOM 568 CE1 TYR A 60 1.211 6.240 5.877 1.00 0.00 C ATOM 569 CE2 TYR A 60 0.079 8.345 6.284 1.00 0.00 C ATOM 570 CZ TYR A 60 1.197 7.519 6.446 1.00 0.00 C ATOM 571 OH TYR A 60 2.286 7.966 7.166 1.00 0.00 O ATOM 0 H TYR A 60 -1.167 4.116 3.406 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.574 4.715 5.841 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.956 6.028 3.154 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.020 6.856 4.274 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.114 4.800 4.710 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.888 8.532 5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.074 5.603 6.000 1.00 0.00 H new ATOM 0 HE2 TYR A 60 0.070 9.332 6.722 1.00 0.00 H new ATOM 0 HH TYR A 60 2.113 8.874 7.491 1.00 0.00 H new ATOM 581 N ALA A 61 -4.490 4.426 3.173 1.00 0.00 N ATOM 582 CA ALA A 61 -5.911 4.190 2.781 1.00 0.00 C ATOM 583 C ALA A 61 -6.455 2.915 3.429 1.00 0.00 C ATOM 584 O ALA A 61 -7.580 2.874 3.889 1.00 0.00 O ATOM 585 CB ALA A 61 -5.878 4.041 1.260 1.00 0.00 C ATOM 0 H ALA A 61 -3.828 4.461 2.398 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.561 5.003 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.888 3.864 0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.483 4.953 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.240 3.199 0.991 1.00 0.00 H new ATOM 591 N ILE A 62 -5.676 1.871 3.462 1.00 0.00 N ATOM 592 CA ILE A 62 -6.157 0.602 4.077 1.00 0.00 C ATOM 593 C ILE A 62 -6.427 0.790 5.573 1.00 0.00 C ATOM 594 O ILE A 62 -7.439 0.355 6.087 1.00 0.00 O ATOM 595 CB ILE A 62 -5.024 -0.396 3.856 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.928 -0.726 2.367 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.309 -1.675 4.645 1.00 0.00 C ATOM 598 CD1 ILE A 62 -3.593 -1.413 2.085 1.00 0.00 C ATOM 0 H ILE A 62 -4.727 1.841 3.090 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.094 0.264 3.635 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.083 0.036 4.197 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.753 -1.375 2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.013 0.185 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.500 -2.388 4.487 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.383 -1.439 5.707 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.248 -2.111 4.304 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.523 -1.649 1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.776 -0.748 2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.527 -2.333 2.666 1.00 0.00 H new ATOM 610 N GLN A 63 -5.535 1.427 6.278 1.00 0.00 N ATOM 611 CA GLN A 63 -5.756 1.641 7.739 1.00 0.00 C ATOM 612 C GLN A 63 -7.009 2.489 7.966 1.00 0.00 C ATOM 613 O GLN A 63 -7.783 2.239 8.867 1.00 0.00 O ATOM 614 CB GLN A 63 -4.513 2.381 8.229 1.00 0.00 C ATOM 615 CG GLN A 63 -3.296 1.465 8.107 1.00 0.00 C ATOM 616 CD GLN A 63 -2.040 2.224 8.535 1.00 0.00 C ATOM 617 OE1 GLN A 63 -2.056 3.434 8.648 1.00 0.00 O ATOM 618 NE2 GLN A 63 -0.944 1.560 8.782 1.00 0.00 N ATOM 0 H GLN A 63 -4.664 1.809 5.909 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.906 0.703 8.273 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.361 3.287 7.642 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.646 2.691 9.265 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -3.429 0.581 8.730 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.191 1.117 7.079 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -0.931 0.545 8.687 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.101 2.057 9.070 1.00 0.00 H new ATOM 627 N ARG A 64 -7.216 3.487 7.154 1.00 0.00 N ATOM 628 CA ARG A 64 -8.426 4.340 7.323 1.00 0.00 C ATOM 629 C ARG A 64 -9.690 3.519 7.057 1.00 0.00 C ATOM 630 O ARG A 64 -10.606 3.494 7.854 1.00 0.00 O ATOM 631 CB ARG A 64 -8.278 5.447 6.280 1.00 0.00 C ATOM 632 CG ARG A 64 -9.410 6.459 6.451 1.00 0.00 C ATOM 633 CD ARG A 64 -9.287 7.547 5.384 1.00 0.00 C ATOM 634 NE ARG A 64 -10.362 8.524 5.708 1.00 0.00 N ATOM 635 CZ ARG A 64 -11.396 8.641 4.921 1.00 0.00 C ATOM 636 NH1 ARG A 64 -11.629 9.772 4.315 1.00 0.00 N ATOM 637 NH2 ARG A 64 -12.198 7.626 4.744 1.00 0.00 N ATOM 0 H ARG A 64 -6.602 3.749 6.383 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.512 4.740 8.333 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -7.313 5.941 6.393 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -8.303 5.022 5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.375 5.959 6.366 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -9.368 6.903 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.304 8.018 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -9.416 7.135 4.383 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.290 9.102 6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -11.003 10.565 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -12.437 9.864 3.700 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -12.016 6.743 5.221 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -13.007 7.716 4.129 1.00 0.00 H new ATOM 651 N LYS A 65 -9.744 2.844 5.942 1.00 0.00 N ATOM 652 CA LYS A 65 -10.932 1.995 5.642 1.00 0.00 C ATOM 653 C LYS A 65 -11.131 0.960 6.753 1.00 0.00 C ATOM 654 O LYS A 65 -12.219 0.792 7.269 1.00 0.00 O ATOM 655 CB LYS A 65 -10.605 1.313 4.313 1.00 0.00 C ATOM 656 CG LYS A 65 -10.492 2.373 3.215 1.00 0.00 C ATOM 657 CD LYS A 65 -11.851 3.042 3.001 1.00 0.00 C ATOM 658 CE LYS A 65 -11.790 3.929 1.755 1.00 0.00 C ATOM 659 NZ LYS A 65 -10.578 4.774 1.942 1.00 0.00 N ATOM 0 H LYS A 65 -9.018 2.843 5.226 1.00 0.00 H new ATOM 0 HA LYS A 65 -11.854 2.573 5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.671 0.758 4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.382 0.592 4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.748 3.120 3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.152 1.914 2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -12.627 2.285 2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.116 3.639 3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.717 3.330 0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -12.687 4.541 1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.689 5.663 1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.455 4.986 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.742 4.265 1.591 1.00 0.00 H new ATOM 673 N ARG A 66 -10.088 0.269 7.131 1.00 0.00 N ATOM 674 CA ARG A 66 -10.215 -0.724 8.236 1.00 0.00 C ATOM 675 C ARG A 66 -10.654 -0.017 9.521 1.00 0.00 C ATOM 676 O ARG A 66 -11.420 -0.544 10.304 1.00 0.00 O ATOM 677 CB ARG A 66 -8.815 -1.320 8.398 1.00 0.00 C ATOM 678 CG ARG A 66 -8.479 -2.172 7.170 1.00 0.00 C ATOM 679 CD ARG A 66 -7.054 -2.719 7.297 1.00 0.00 C ATOM 680 NE ARG A 66 -7.114 -3.702 8.415 1.00 0.00 N ATOM 681 CZ ARG A 66 -6.018 -4.064 9.027 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.679 -3.496 10.152 1.00 0.00 N ATOM 683 NH2 ARG A 66 -5.261 -4.994 8.512 1.00 0.00 N ATOM 0 H ARG A 66 -9.157 0.349 6.723 1.00 0.00 H new ATOM 0 HA ARG A 66 -10.958 -1.493 8.023 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.080 -0.524 8.514 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.769 -1.929 9.301 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.188 -2.995 7.081 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.570 -1.573 6.264 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -6.730 -3.194 6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.343 -1.921 7.511 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.011 -4.093 8.703 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.270 -2.769 10.554 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.823 -3.780 10.629 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -5.525 -5.438 7.632 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.405 -5.277 8.989 1.00 0.00 H new ATOM 697 N GLN A 67 -10.180 1.181 9.739 1.00 0.00 N ATOM 698 CA GLN A 67 -10.570 1.928 10.970 1.00 0.00 C ATOM 699 C GLN A 67 -10.376 3.432 10.749 1.00 0.00 C ATOM 700 O GLN A 67 -9.431 3.858 10.115 1.00 0.00 O ATOM 701 CB GLN A 67 -9.626 1.420 12.061 1.00 0.00 C ATOM 702 CG GLN A 67 -10.025 2.033 13.406 1.00 0.00 C ATOM 703 CD GLN A 67 -9.095 1.508 14.503 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.307 0.613 14.270 1.00 0.00 O ATOM 705 NE2 GLN A 67 -9.154 2.031 15.697 1.00 0.00 N ATOM 0 H GLN A 67 -9.539 1.675 9.117 1.00 0.00 H new ATOM 0 HA GLN A 67 -11.616 1.773 11.236 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.670 0.332 12.117 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.597 1.685 11.819 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -9.966 3.120 13.354 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -11.059 1.781 13.640 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.816 2.782 15.893 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -8.539 1.688 16.435 1.00 0.00 H new ATOM 714 N ALA A 68 -11.264 4.238 11.263 1.00 0.00 N ATOM 715 CA ALA A 68 -11.125 5.710 11.078 1.00 0.00 C ATOM 716 C ALA A 68 -10.608 6.365 12.362 1.00 0.00 C ATOM 717 O ALA A 68 -11.018 6.021 13.452 1.00 0.00 O ATOM 718 CB ALA A 68 -12.536 6.200 10.758 1.00 0.00 C ATOM 0 H ALA A 68 -12.078 3.942 11.802 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.414 5.960 10.290 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.521 7.279 10.607 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -12.894 5.712 9.852 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.202 5.959 11.587 1.00 0.00 H new ATOM 724 N ASP A 69 -9.713 7.307 12.240 1.00 0.00 N ATOM 725 CA ASP A 69 -9.174 7.981 13.455 1.00 0.00 C ATOM 726 C ASP A 69 -10.248 8.874 14.085 1.00 0.00 C ATOM 727 O ASP A 69 -10.397 8.927 15.289 1.00 0.00 O ATOM 728 CB ASP A 69 -8.002 8.827 12.952 1.00 0.00 C ATOM 729 CG ASP A 69 -6.895 7.908 12.433 1.00 0.00 C ATOM 730 OD1 ASP A 69 -6.940 6.727 12.737 1.00 0.00 O ATOM 731 OD2 ASP A 69 -6.020 8.401 11.740 1.00 0.00 O ATOM 0 H ASP A 69 -9.332 7.638 11.354 1.00 0.00 H new ATOM 0 HA ASP A 69 -8.864 7.268 14.219 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.336 9.495 12.158 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.621 9.454 13.758 1.00 0.00 H new TER 736 ASP A 69