USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 126:sc= 0.129 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0587 USER MOD Single : A 1 MET CE :methyl 174:sc= 0 (180deg=-0.0896) USER MOD Single : A 1 MET N :NH3+ -160:sc= 2.39 (180deg=2.04) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.27 (180deg=1.23) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -60:sc= 0.841 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00394 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 25 ASN : amide:sc=-0.00188 X(o=-0.0019,f=-0.029) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.22 (180deg=1.2) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 1.02 (180deg=1) USER MOD Single : A 31 GLN : amide:sc=-0.000941 X(o=-0.00094,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 1.17 K(o=1.2,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0958 K(o=-0.096,f=-1.6) USER MOD Single : A 55 THR OG1 : rot -71:sc= 1.17 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= 0.245 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 115:sc= 1.14 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.863 -7.578 -4.687 1.00 9.67 N ATOM 2 CA MET A 1 11.801 -7.427 -3.243 1.00 10.38 C ATOM 3 C MET A 1 10.433 -7.708 -2.619 1.00 9.62 C ATOM 4 O MET A 1 9.430 -7.298 -3.164 1.00 9.62 O ATOM 5 CB MET A 1 12.221 -6.014 -2.806 1.00 13.77 C ATOM 6 CG MET A 1 12.269 -5.736 -1.304 1.00 16.29 C ATOM 7 SD MET A 1 12.652 -4.024 -0.786 1.00 17.17 S ATOM 8 CE MET A 1 11.079 -3.193 -1.272 1.00 16.11 C ATOM 0 H1 MET A 1 12.853 -7.705 -4.981 1.00 9.67 H new ATOM 0 H2 MET A 1 11.307 -8.409 -4.973 1.00 9.67 H new ATOM 0 H3 MET A 1 11.473 -6.728 -5.142 1.00 9.67 H new ATOM 0 HA MET A 1 12.496 -8.185 -2.881 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.209 -5.812 -3.219 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.533 -5.301 -3.260 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.304 -6.011 -0.878 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.013 -6.398 -0.861 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.094 -2.158 -0.931 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.975 -3.216 -2.357 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.237 -3.713 -0.816 1.00 16.11 H new ATOM 20 N GLN A 2 10.410 -8.565 -1.571 1.00 9.27 N ATOM 21 CA GLN A 2 9.204 -9.013 -0.896 1.00 9.07 C ATOM 22 C GLN A 2 8.652 -7.956 0.069 1.00 8.72 C ATOM 23 O GLN A 2 9.452 -7.553 0.891 1.00 8.22 O ATOM 24 CB GLN A 2 9.461 -10.310 -0.179 1.00 14.46 C ATOM 25 CG GLN A 2 8.236 -10.854 0.624 1.00 17.01 C ATOM 26 CD GLN A 2 8.391 -12.286 1.222 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.911 -12.390 2.324 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.011 -13.366 0.470 1.00 19.49 N ATOM 0 H GLN A 2 11.260 -8.965 -1.174 1.00 9.27 H new ATOM 0 HA GLN A 2 8.442 -9.174 -1.658 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.765 -11.061 -0.908 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.298 -10.174 0.506 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.025 -10.162 1.440 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.365 -10.848 -0.032 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.581 -13.225 -0.444 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.158 -14.311 0.824 1.00 19.49 H new ATOM 37 N ILE A 3 7.353 -7.574 -0.023 1.00 5.87 N ATOM 38 CA ILE A 3 6.634 -6.774 0.928 1.00 5.07 C ATOM 39 C ILE A 3 5.389 -7.597 1.288 1.00 4.01 C ATOM 40 O ILE A 3 4.884 -8.429 0.492 1.00 4.61 O ATOM 41 CB ILE A 3 6.365 -5.292 0.532 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.313 -5.145 -0.625 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.702 -4.587 0.186 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.942 -3.643 -0.814 1.00 10.83 C ATOM 0 H ILE A 3 6.772 -7.845 -0.816 1.00 5.87 H new ATOM 0 HA ILE A 3 7.255 -6.592 1.805 1.00 5.07 H new ATOM 0 HB ILE A 3 5.918 -4.799 1.395 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.720 -5.548 -1.552 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.419 -5.723 -0.392 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.506 -3.551 -0.090 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.362 -4.613 1.053 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.179 -5.101 -0.649 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.212 -3.547 -1.618 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.516 -3.254 0.111 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.838 -3.076 -1.068 1.00 10.83 H new ATOM 56 N PHE A 4 4.738 -7.245 2.392 1.00 4.55 N ATOM 57 CA PHE A 4 3.474 -7.882 2.758 1.00 4.68 C ATOM 58 C PHE A 4 2.498 -6.807 3.005 1.00 5.30 C ATOM 59 O PHE A 4 2.797 -5.823 3.692 1.00 5.58 O ATOM 60 CB PHE A 4 3.620 -8.578 4.065 1.00 4.83 C ATOM 61 CG PHE A 4 4.317 -9.832 3.867 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.653 -10.973 3.362 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.682 -9.931 4.117 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.287 -12.195 3.283 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.352 -11.143 3.938 1.00 10.61 C ATOM 66 CZ PHE A 4 5.648 -12.301 3.577 1.00 8.90 C ATOM 0 H PHE A 4 5.059 -6.530 3.044 1.00 4.55 H new ATOM 0 HA PHE A 4 3.177 -8.573 1.970 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.171 -7.950 4.765 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.639 -8.760 4.504 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.629 -10.886 3.031 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.229 -9.062 4.453 1.00 8.34 H new ATOM 0 HE1 PHE A 4 3.729 -13.073 2.993 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.422 -11.189 4.079 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.149 -13.257 3.527 1.00 8.90 H new ATOM 76 N VAL A 5 1.269 -6.909 2.489 1.00 4.44 N ATOM 77 CA VAL A 5 0.174 -6.011 2.852 1.00 3.87 C ATOM 78 C VAL A 5 -0.928 -6.750 3.641 1.00 4.93 C ATOM 79 O VAL A 5 -1.329 -7.845 3.339 1.00 6.84 O ATOM 80 CB VAL A 5 -0.401 -5.348 1.609 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.377 -4.191 1.916 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.822 -4.796 0.758 1.00 9.13 C ATOM 0 H VAL A 5 1.007 -7.620 1.806 1.00 4.44 H new ATOM 0 HA VAL A 5 0.578 -5.237 3.505 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.983 -6.094 1.067 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.745 -3.768 0.981 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.217 -4.569 2.499 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.859 -3.419 2.484 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.448 -4.312 -0.144 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.382 -4.074 1.352 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.476 -5.623 0.482 1.00 9.13 H new ATOM 92 N LYS A 6 -1.463 -6.105 4.739 1.00 6.04 N ATOM 93 CA LYS A 6 -2.343 -6.747 5.682 1.00 6.12 C ATOM 94 C LYS A 6 -3.594 -5.894 5.947 1.00 6.57 C ATOM 95 O LYS A 6 -3.586 -4.683 6.298 1.00 5.76 O ATOM 96 CB LYS A 6 -1.577 -6.939 7.041 1.00 7.45 C ATOM 97 CG LYS A 6 -2.210 -7.733 8.218 1.00 11.12 C ATOM 98 CD LYS A 6 -1.196 -8.055 9.396 1.00 14.54 C ATOM 99 CE LYS A 6 -1.697 -8.969 10.519 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.623 -9.275 11.443 1.00 20.55 N ATOM 0 H LYS A 6 -1.272 -5.127 4.959 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.653 -7.705 5.265 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.628 -7.421 6.806 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.344 -5.943 7.418 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.048 -7.163 8.619 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.616 -8.669 7.835 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.306 -8.510 8.961 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.885 -7.110 9.842 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.516 -8.485 11.052 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.094 -9.892 10.095 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.980 -9.895 12.197 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.146 -9.756 10.934 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.263 -8.393 11.861 1.00 20.55 H new ATOM 114 N THR A 7 -4.787 -6.505 5.825 1.00 7.41 N ATOM 115 CA THR A 7 -5.998 -5.749 6.143 1.00 7.48 C ATOM 116 C THR A 7 -6.349 -5.657 7.643 1.00 8.75 C ATOM 117 O THR A 7 -5.790 -6.437 8.425 1.00 8.58 O ATOM 118 CB THR A 7 -7.179 -6.262 5.336 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.627 -7.471 5.847 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.861 -6.596 3.833 1.00 9.17 C ATOM 0 H THR A 7 -4.931 -7.469 5.524 1.00 7.41 H new ATOM 0 HA THR A 7 -5.770 -4.723 5.855 1.00 7.48 H new ATOM 0 HB THR A 7 -7.898 -5.445 5.398 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.585 -7.408 6.045 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.765 -6.954 3.341 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.505 -5.698 3.328 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.093 -7.368 3.786 1.00 9.17 H new ATOM 128 N LEU A 8 -7.288 -4.754 8.053 1.00 9.84 N ATOM 129 CA LEU A 8 -7.846 -4.519 9.372 1.00 14.15 C ATOM 130 C LEU A 8 -8.693 -5.733 9.765 1.00 17.37 C ATOM 131 O LEU A 8 -8.906 -5.968 10.940 1.00 17.01 O ATOM 132 CB LEU A 8 -8.742 -3.274 9.448 1.00 16.63 C ATOM 133 CG LEU A 8 -9.299 -2.949 10.823 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.223 -2.639 11.819 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.253 -1.671 10.674 1.00 18.59 C ATOM 0 H LEU A 8 -7.702 -4.115 7.374 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.005 -4.358 10.046 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.171 -2.415 9.095 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.577 -3.407 8.760 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.839 -3.821 11.191 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.675 -2.414 12.785 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.562 -3.500 11.920 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.648 -1.778 11.478 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.669 -1.412 11.648 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.676 -0.829 10.291 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.063 -1.901 9.982 1.00 18.59 H new ATOM 147 N THR A 9 -9.210 -6.536 8.746 1.00 18.33 N ATOM 148 CA THR A 9 -10.073 -7.756 8.854 1.00 19.24 C ATOM 149 C THR A 9 -9.298 -9.035 8.782 1.00 19.48 C ATOM 150 O THR A 9 -9.840 -10.150 8.838 1.00 23.14 O ATOM 151 CB THR A 9 -11.210 -7.728 7.820 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.793 -7.234 6.542 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.284 -6.704 8.349 1.00 19.70 C ATOM 0 H THR A 9 -9.010 -6.317 7.770 1.00 18.33 H new ATOM 0 HA THR A 9 -10.517 -7.729 9.849 1.00 19.24 H new ATOM 0 HB THR A 9 -11.575 -8.748 7.699 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.554 -7.240 5.925 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.114 -6.650 7.644 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.653 -7.033 9.320 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.829 -5.719 8.449 1.00 19.70 H new ATOM 161 N GLY A 10 -7.947 -8.950 8.702 1.00 19.43 N ATOM 162 CA GLY A 10 -7.060 -10.070 8.841 1.00 18.74 C ATOM 163 C GLY A 10 -6.551 -10.857 7.627 1.00 17.62 C ATOM 164 O GLY A 10 -5.952 -11.925 7.856 1.00 19.74 O ATOM 0 H GLY A 10 -7.460 -8.070 8.535 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.180 -9.710 9.374 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.558 -10.787 9.494 1.00 18.74 H new ATOM 168 N LYS A 11 -6.724 -10.434 6.387 1.00 13.56 N ATOM 169 CA LYS A 11 -6.005 -10.986 5.256 1.00 11.91 C ATOM 170 C LYS A 11 -4.580 -10.463 5.146 1.00 10.18 C ATOM 171 O LYS A 11 -4.342 -9.274 5.487 1.00 9.10 O ATOM 172 CB LYS A 11 -6.756 -10.571 3.959 1.00 13.43 C ATOM 173 CG LYS A 11 -6.176 -11.092 2.646 1.00 16.69 C ATOM 174 CD LYS A 11 -6.019 -12.610 2.604 1.00 17.92 C ATOM 175 CE LYS A 11 -5.787 -13.251 1.245 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.876 -13.011 0.178 1.00 21.93 N ATOM 0 H LYS A 11 -7.375 -9.690 6.136 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.959 -12.066 5.393 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.788 -10.913 4.037 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.784 -9.482 3.913 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.821 -10.779 1.825 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.203 -10.630 2.480 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.185 -12.881 3.251 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.915 -13.054 3.037 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.838 -12.886 0.853 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.680 -14.326 1.388 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.627 -13.522 -0.693 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.791 -13.356 0.532 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.944 -11.993 -0.025 1.00 21.93 H new ATOM 190 N THR A 12 -3.612 -11.371 4.752 1.00 9.63 N ATOM 191 CA THR A 12 -2.269 -10.931 4.354 1.00 9.85 C ATOM 192 C THR A 12 -1.952 -11.423 2.969 1.00 11.66 C ATOM 193 O THR A 12 -1.990 -12.579 2.630 1.00 12.33 O ATOM 194 CB THR A 12 -1.077 -11.485 5.164 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.228 -11.181 6.535 1.00 10.91 O ATOM 196 CG2 THR A 12 0.295 -10.983 4.711 1.00 9.63 C ATOM 0 H THR A 12 -3.757 -12.380 4.711 1.00 9.63 H new ATOM 0 HA THR A 12 -2.344 -9.852 4.491 1.00 9.85 H new ATOM 0 HB THR A 12 -1.098 -12.560 4.985 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.466 -11.540 7.036 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.069 -11.425 5.338 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.462 -11.268 3.672 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.333 -9.897 4.800 1.00 9.63 H new ATOM 204 N ILE A 13 -1.655 -10.404 2.150 1.00 10.42 N ATOM 205 CA ILE A 13 -1.193 -10.574 0.776 1.00 11.84 C ATOM 206 C ILE A 13 0.313 -10.206 0.661 1.00 10.55 C ATOM 207 O ILE A 13 0.776 -9.084 0.969 1.00 11.92 O ATOM 208 CB ILE A 13 -1.965 -9.827 -0.294 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.346 -8.384 0.142 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.228 -10.729 -0.541 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.870 -7.521 -0.989 1.00 16.46 C ATOM 0 H ILE A 13 -1.732 -9.427 2.433 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.372 -11.630 0.574 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.376 -9.676 -1.199 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.102 -8.439 0.925 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.470 -7.903 0.578 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.857 -10.273 -1.305 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.910 -11.717 -0.875 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.794 -10.824 0.386 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.114 -6.530 -0.607 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.108 -7.434 -1.763 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.765 -7.978 -1.411 1.00 16.46 H new ATOM 223 N THR A 14 1.149 -11.122 0.176 1.00 9.39 N ATOM 224 CA THR A 14 2.532 -10.973 -0.318 1.00 9.63 C ATOM 225 C THR A 14 2.501 -10.262 -1.627 1.00 11.20 C ATOM 226 O THR A 14 1.665 -10.538 -2.497 1.00 11.63 O ATOM 227 CB THR A 14 3.157 -12.352 -0.498 1.00 10.38 C ATOM 228 OG1 THR A 14 2.977 -13.167 0.582 1.00 16.30 O ATOM 229 CG2 THR A 14 4.695 -12.284 -0.623 1.00 11.66 C ATOM 0 H THR A 14 0.849 -12.095 0.109 1.00 9.39 H new ATOM 0 HA THR A 14 3.124 -10.402 0.397 1.00 9.63 H new ATOM 0 HB THR A 14 2.666 -12.732 -1.394 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.394 -12.762 1.371 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.095 -13.290 -0.749 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.963 -11.676 -1.487 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.114 -11.838 0.279 1.00 11.66 H new ATOM 237 N LEU A 15 3.419 -9.319 -1.870 1.00 8.29 N ATOM 238 CA LEU A 15 3.631 -8.715 -3.155 1.00 9.03 C ATOM 239 C LEU A 15 5.094 -8.929 -3.531 1.00 8.59 C ATOM 240 O LEU A 15 5.999 -9.120 -2.721 1.00 7.79 O ATOM 241 CB LEU A 15 3.296 -7.256 -3.216 1.00 11.08 C ATOM 242 CG LEU A 15 1.878 -6.807 -2.874 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.842 -5.268 -2.785 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.810 -7.387 -3.822 1.00 15.27 C ATOM 0 H LEU A 15 4.042 -8.958 -1.148 1.00 8.29 H new ATOM 0 HA LEU A 15 2.950 -9.193 -3.859 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.977 -6.734 -2.544 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.516 -6.910 -4.226 1.00 11.08 H new ATOM 0 HG LEU A 15 1.612 -7.216 -1.899 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.831 -4.941 -2.541 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.529 -4.932 -2.009 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.140 -4.841 -3.743 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.175 -7.028 -3.523 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.018 -7.068 -4.843 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.831 -8.476 -3.771 1.00 15.27 H new ATOM 256 N GLU A 16 5.352 -8.926 -4.818 1.00 11.04 N ATOM 257 CA GLU A 16 6.694 -8.786 -5.372 1.00 11.50 C ATOM 258 C GLU A 16 6.871 -7.423 -6.057 1.00 10.13 C ATOM 259 O GLU A 16 6.103 -7.065 -6.961 1.00 9.83 O ATOM 260 CB GLU A 16 6.946 -9.890 -6.394 1.00 17.22 C ATOM 261 CG GLU A 16 8.392 -10.085 -7.077 1.00 23.33 C ATOM 262 CD GLU A 16 9.508 -10.186 -6.031 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.545 -11.193 -5.281 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.337 -9.227 -6.002 1.00 28.90 O ATOM 0 H GLU A 16 4.627 -9.022 -5.529 1.00 11.04 H new ATOM 0 HA GLU A 16 7.407 -8.862 -4.551 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.693 -10.834 -5.911 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.230 -9.744 -7.203 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.386 -10.986 -7.690 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.594 -9.247 -7.744 1.00 23.33 H new ATOM 271 N VAL A 17 7.847 -6.626 -5.546 1.00 8.99 N ATOM 272 CA VAL A 17 8.070 -5.197 -5.903 1.00 8.85 C ATOM 273 C VAL A 17 9.580 -4.923 -6.161 1.00 8.04 C ATOM 274 O VAL A 17 10.469 -5.592 -5.693 1.00 8.99 O ATOM 275 CB VAL A 17 7.532 -4.252 -4.815 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.998 -4.487 -4.575 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.165 -4.455 -3.432 1.00 10.54 C ATOM 0 H VAL A 17 8.518 -6.967 -4.857 1.00 8.99 H new ATOM 0 HA VAL A 17 7.517 -4.999 -6.821 1.00 8.85 H new ATOM 0 HB VAL A 17 7.770 -3.260 -5.199 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.642 -3.807 -3.801 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.452 -4.301 -5.500 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.833 -5.516 -4.257 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.729 -3.749 -2.725 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.976 -5.473 -3.091 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.240 -4.287 -3.496 1.00 10.54 H new ATOM 287 N GLU A 18 9.832 -3.771 -6.780 1.00 7.29 N ATOM 288 CA GLU A 18 11.177 -3.221 -6.878 1.00 7.08 C ATOM 289 C GLU A 18 11.112 -1.996 -5.982 1.00 6.45 C ATOM 290 O GLU A 18 9.977 -1.517 -5.783 1.00 5.28 O ATOM 291 CB GLU A 18 11.619 -2.747 -8.315 1.00 10.28 C ATOM 292 CG GLU A 18 11.377 -3.811 -9.399 1.00 12.65 C ATOM 293 CD GLU A 18 11.736 -3.418 -10.839 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.936 -3.128 -11.118 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.822 -3.428 -11.690 1.00 14.33 O ATOM 0 H GLU A 18 9.114 -3.199 -7.224 1.00 7.29 H new ATOM 0 HA GLU A 18 11.901 -3.991 -6.610 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.074 -1.840 -8.576 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.678 -2.489 -8.297 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.948 -4.701 -9.136 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.323 -4.089 -9.374 1.00 12.65 H new ATOM 302 N PRO A 19 12.118 -1.502 -5.276 1.00 7.24 N ATOM 303 CA PRO A 19 12.128 -0.327 -4.375 1.00 7.07 C ATOM 304 C PRO A 19 11.676 0.953 -5.095 1.00 6.65 C ATOM 305 O PRO A 19 11.229 1.973 -4.532 1.00 6.37 O ATOM 306 CB PRO A 19 13.612 -0.286 -3.937 1.00 7.61 C ATOM 307 CG PRO A 19 14.143 -1.702 -4.025 1.00 8.16 C ATOM 308 CD PRO A 19 13.434 -2.212 -5.293 1.00 7.49 C ATOM 0 HA PRO A 19 11.434 -0.397 -3.537 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.185 0.381 -4.581 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.703 0.097 -2.920 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.228 -1.729 -4.122 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.887 -2.292 -3.145 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.004 -1.977 -6.192 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.305 -3.294 -5.271 1.00 7.49 H new ATOM 316 N SER A 20 11.739 1.042 -6.408 1.00 6.80 N ATOM 317 CA SER A 20 11.336 2.175 -7.183 1.00 6.28 C ATOM 318 C SER A 20 9.914 2.101 -7.723 1.00 8.45 C ATOM 319 O SER A 20 9.475 2.977 -8.445 1.00 7.26 O ATOM 320 CB SER A 20 12.251 2.310 -8.423 1.00 8.57 C ATOM 321 OG SER A 20 12.407 1.098 -9.181 1.00 11.13 O ATOM 0 H SER A 20 12.093 0.279 -6.985 1.00 6.80 H new ATOM 0 HA SER A 20 11.404 3.018 -6.495 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.846 3.083 -9.076 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.234 2.650 -8.098 1.00 8.57 H new ATOM 0 HG SER A 20 12.996 1.264 -9.947 1.00 11.13 H new ATOM 327 N ASP A 21 9.149 1.044 -7.409 1.00 7.50 N ATOM 328 CA ASP A 21 7.765 1.116 -7.603 1.00 7.70 C ATOM 329 C ASP A 21 7.037 2.183 -6.772 1.00 7.08 C ATOM 330 O ASP A 21 7.287 2.291 -5.524 1.00 8.11 O ATOM 331 CB ASP A 21 7.110 -0.319 -7.355 1.00 11.00 C ATOM 332 CG ASP A 21 7.504 -1.145 -8.596 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.792 -0.553 -9.665 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.547 -2.390 -8.495 1.00 14.36 O ATOM 0 H ASP A 21 9.494 0.162 -7.029 1.00 7.50 H new ATOM 0 HA ASP A 21 7.635 1.433 -8.638 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.487 -0.774 -6.439 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.027 -0.248 -7.253 1.00 11.00 H new ATOM 339 N THR A 22 6.172 2.961 -7.437 1.00 5.37 N ATOM 340 CA THR A 22 5.452 4.043 -6.774 1.00 6.01 C ATOM 341 C THR A 22 4.358 3.580 -5.892 1.00 8.01 C ATOM 342 O THR A 22 3.909 2.477 -5.999 1.00 8.11 O ATOM 343 CB THR A 22 4.907 5.129 -7.671 1.00 8.92 C ATOM 344 OG1 THR A 22 4.014 4.574 -8.609 1.00 10.22 O ATOM 345 CG2 THR A 22 6.053 5.760 -8.436 1.00 9.65 C ATOM 0 H THR A 22 5.958 2.858 -8.429 1.00 5.37 H new ATOM 0 HA THR A 22 6.251 4.485 -6.179 1.00 6.01 H new ATOM 0 HB THR A 22 4.393 5.870 -7.058 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.663 5.284 -9.186 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.668 6.545 -9.086 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.767 6.189 -7.733 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.549 5.000 -9.040 1.00 9.65 H new ATOM 353 N ILE A 23 3.857 4.370 -4.949 1.00 8.32 N ATOM 354 CA ILE A 23 2.680 4.017 -4.127 1.00 9.92 C ATOM 355 C ILE A 23 1.414 3.955 -4.977 1.00 10.01 C ATOM 356 O ILE A 23 0.554 3.147 -4.670 1.00 8.71 O ATOM 357 CB ILE A 23 2.550 4.995 -2.987 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.826 5.047 -2.084 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.253 4.765 -2.140 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.306 3.663 -1.494 1.00 12.30 C ATOM 0 H ILE A 23 4.251 5.283 -4.723 1.00 8.32 H new ATOM 0 HA ILE A 23 2.821 3.021 -3.707 1.00 9.92 H new ATOM 0 HB ILE A 23 2.455 5.976 -3.453 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.642 5.476 -2.665 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.634 5.727 -1.254 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.211 5.497 -1.333 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.377 4.878 -2.778 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.267 3.760 -1.718 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.197 3.816 -0.885 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.514 3.236 -0.878 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.539 2.980 -2.311 1.00 12.30 H new ATOM 372 N GLU A 24 1.334 4.704 -6.071 1.00 9.54 N ATOM 373 CA GLU A 24 0.253 4.567 -7.015 1.00 11.81 C ATOM 374 C GLU A 24 0.261 3.139 -7.595 1.00 11.14 C ATOM 375 O GLU A 24 -0.800 2.449 -7.681 1.00 10.62 O ATOM 376 CB GLU A 24 0.513 5.642 -8.132 1.00 19.24 C ATOM 377 CG GLU A 24 -0.487 5.714 -9.299 1.00 27.76 C ATOM 378 CD GLU A 24 -0.203 6.741 -10.256 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.956 6.836 -10.712 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.119 7.529 -10.580 1.00 34.80 O ATOM 0 H GLU A 24 2.018 5.418 -6.320 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.723 4.724 -6.557 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.543 6.622 -7.655 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.503 5.460 -8.549 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.501 4.751 -9.810 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.487 5.876 -8.896 1.00 27.76 H new ATOM 387 N ASN A 25 1.453 2.599 -7.997 1.00 9.43 N ATOM 388 CA ASN A 25 1.584 1.281 -8.480 1.00 10.96 C ATOM 389 C ASN A 25 1.198 0.221 -7.444 1.00 9.68 C ATOM 390 O ASN A 25 0.504 -0.730 -7.763 1.00 9.33 O ATOM 391 CB ASN A 25 3.047 1.084 -8.970 1.00 16.78 C ATOM 392 CG ASN A 25 3.336 -0.213 -9.667 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.450 -1.299 -9.111 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.400 -0.113 -11.014 1.00 24.70 N ATOM 0 H ASN A 25 2.333 3.115 -7.975 1.00 9.43 H new ATOM 0 HA ASN A 25 0.885 1.145 -9.306 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.296 1.901 -9.647 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.712 1.168 -8.110 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.545 -0.948 -11.581 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.303 0.798 -11.463 1.00 24.70 H new ATOM 401 N VAL A 26 1.592 0.461 -6.164 1.00 6.52 N ATOM 402 CA VAL A 26 1.184 -0.464 -5.036 1.00 5.53 C ATOM 403 C VAL A 26 -0.343 -0.522 -4.882 1.00 4.42 C ATOM 404 O VAL A 26 -0.871 -1.594 -4.760 1.00 3.40 O ATOM 405 CB VAL A 26 1.859 -0.125 -3.775 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.360 -0.999 -2.592 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.424 -0.225 -3.906 1.00 8.12 C ATOM 0 H VAL A 26 2.170 1.252 -5.879 1.00 6.52 H new ATOM 0 HA VAL A 26 1.516 -1.467 -5.303 1.00 5.53 H new ATOM 0 HB VAL A 26 1.600 0.911 -3.558 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.886 -0.713 -1.681 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.289 -0.848 -2.455 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.554 -2.050 -2.809 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.886 0.033 -2.953 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.702 -1.243 -4.180 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.770 0.465 -4.676 1.00 8.12 H new ATOM 417 N LYS A 27 -1.074 0.618 -4.860 1.00 2.64 N ATOM 418 CA LYS A 27 -2.527 0.568 -4.836 1.00 4.14 C ATOM 419 C LYS A 27 -3.194 -0.198 -6.018 1.00 5.58 C ATOM 420 O LYS A 27 -4.202 -0.891 -5.877 1.00 4.11 O ATOM 421 CB LYS A 27 -3.113 1.987 -4.868 1.00 3.97 C ATOM 422 CG LYS A 27 -2.685 2.744 -3.588 1.00 7.45 C ATOM 423 CD LYS A 27 -3.355 4.120 -3.541 1.00 9.02 C ATOM 424 CE LYS A 27 -2.972 5.005 -2.338 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.545 6.325 -2.533 1.00 15.47 N ATOM 0 H LYS A 27 -0.677 1.558 -4.859 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.746 0.028 -3.915 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.763 2.518 -5.753 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.200 1.943 -4.932 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.960 2.167 -2.706 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.601 2.858 -3.569 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.108 4.656 -4.457 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.436 3.978 -3.536 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.342 4.565 -1.412 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.888 5.073 -2.248 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.323 6.924 -1.712 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.146 6.753 -3.392 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.577 6.244 -2.634 1.00 15.47 H new ATOM 439 N ALA A 28 -2.604 -0.123 -7.268 1.00 6.61 N ATOM 440 CA ALA A 28 -3.147 -0.757 -8.412 1.00 7.74 C ATOM 441 C ALA A 28 -2.920 -2.267 -8.383 1.00 9.17 C ATOM 442 O ALA A 28 -3.748 -3.103 -8.793 1.00 11.45 O ATOM 443 CB ALA A 28 -2.596 -0.190 -9.731 1.00 7.68 C ATOM 0 H ALA A 28 -1.742 0.391 -7.451 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.217 -0.550 -8.375 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.050 -0.716 -10.571 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.833 0.872 -9.798 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.515 -0.323 -9.761 1.00 7.68 H new ATOM 449 N LYS A 29 -1.745 -2.653 -7.812 1.00 8.96 N ATOM 450 CA LYS A 29 -1.345 -4.007 -7.498 1.00 7.90 C ATOM 451 C LYS A 29 -2.195 -4.739 -6.390 1.00 6.92 C ATOM 452 O LYS A 29 -2.535 -5.906 -6.391 1.00 6.87 O ATOM 453 CB LYS A 29 0.133 -3.991 -7.228 1.00 10.28 C ATOM 454 CG LYS A 29 0.622 -5.444 -7.273 1.00 14.94 C ATOM 455 CD LYS A 29 2.161 -5.489 -7.368 1.00 19.69 C ATOM 456 CE LYS A 29 2.841 -5.834 -8.679 1.00 22.63 C ATOM 457 NZ LYS A 29 4.309 -5.823 -8.571 1.00 24.98 N ATOM 0 H LYS A 29 -1.030 -1.973 -7.554 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.563 -4.634 -8.362 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.653 -3.388 -7.972 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.341 -3.546 -6.255 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.290 -5.974 -6.380 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.183 -5.956 -8.129 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.531 -4.511 -7.061 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.508 -6.208 -6.626 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.511 -6.820 -9.008 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.531 -5.122 -9.444 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.725 -6.147 -9.467 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.635 -4.857 -8.367 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.605 -6.458 -7.802 1.00 24.98 H new ATOM 471 N ILE A 30 -2.609 -3.939 -5.422 1.00 4.57 N ATOM 472 CA ILE A 30 -3.550 -4.440 -4.373 1.00 5.58 C ATOM 473 C ILE A 30 -5.009 -4.505 -4.838 1.00 7.26 C ATOM 474 O ILE A 30 -5.759 -5.421 -4.434 1.00 9.46 O ATOM 475 CB ILE A 30 -3.575 -3.503 -3.205 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.193 -3.548 -2.482 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.694 -3.708 -2.153 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.057 -2.494 -1.425 1.00 2.00 C ATOM 0 H ILE A 30 -2.331 -2.963 -5.320 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.182 -5.436 -4.129 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.797 -2.534 -3.651 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.057 -4.530 -2.029 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.399 -3.423 -3.218 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.593 -2.962 -1.364 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.667 -3.600 -2.632 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.610 -4.706 -1.722 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.076 -2.573 -0.956 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.164 -1.508 -1.878 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.832 -2.633 -0.671 1.00 2.00 H new ATOM 490 N GLN A 31 -5.397 -3.662 -5.823 1.00 7.06 N ATOM 491 CA GLN A 31 -6.595 -3.842 -6.587 1.00 8.67 C ATOM 492 C GLN A 31 -6.666 -5.134 -7.420 1.00 10.90 C ATOM 493 O GLN A 31 -7.665 -5.840 -7.328 1.00 9.63 O ATOM 494 CB GLN A 31 -6.876 -2.639 -7.525 1.00 9.12 C ATOM 495 CG GLN A 31 -8.299 -2.712 -8.256 1.00 10.76 C ATOM 496 CD GLN A 31 -8.521 -1.437 -9.207 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.604 -0.808 -9.688 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.817 -1.222 -9.565 1.00 14.76 N ATOM 0 H GLN A 31 -4.862 -2.836 -6.092 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.362 -3.920 -5.816 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.822 -1.717 -6.946 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.092 -2.587 -8.280 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.363 -3.626 -8.846 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.093 -2.758 -7.511 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.562 -1.772 -9.138 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.043 -0.511 -10.261 1.00 14.76 H new ATOM 507 N ASP A 32 -5.585 -5.503 -8.119 1.00 10.93 N ATOM 508 CA ASP A 32 -5.407 -6.744 -8.856 1.00 14.01 C ATOM 509 C ASP A 32 -5.514 -7.958 -7.868 1.00 14.04 C ATOM 510 O ASP A 32 -6.060 -9.023 -8.231 1.00 13.39 O ATOM 511 CB ASP A 32 -3.912 -6.714 -9.310 1.00 18.01 C ATOM 512 CG ASP A 32 -3.680 -7.614 -10.544 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.307 -7.398 -11.621 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.871 -8.570 -10.382 1.00 26.29 O ATOM 0 H ASP A 32 -4.765 -4.900 -8.184 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.136 -6.838 -9.661 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.622 -5.690 -9.545 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.274 -7.046 -8.491 1.00 18.01 H new ATOM 519 N LYS A 33 -4.942 -7.931 -6.679 1.00 14.22 N ATOM 520 CA LYS A 33 -5.058 -9.004 -5.721 1.00 14.00 C ATOM 521 C LYS A 33 -6.374 -9.054 -4.957 1.00 12.37 C ATOM 522 O LYS A 33 -6.983 -10.112 -4.885 1.00 12.17 O ATOM 523 CB LYS A 33 -3.878 -8.746 -4.694 1.00 18.62 C ATOM 524 CG LYS A 33 -2.416 -8.921 -5.271 1.00 24.00 C ATOM 525 CD LYS A 33 -2.036 -10.409 -5.575 1.00 27.61 C ATOM 526 CE LYS A 33 -0.580 -10.511 -6.049 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.214 -11.935 -6.115 1.00 30.06 N ATOM 0 H LYS A 33 -4.376 -7.149 -6.351 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.015 -9.956 -6.250 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.976 -7.733 -4.304 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.000 -9.426 -3.851 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.323 -8.337 -6.187 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.701 -8.511 -4.558 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.176 -11.015 -4.680 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.701 -10.811 -6.339 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.466 -10.044 -7.027 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.081 -9.981 -5.363 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.771 -12.026 -6.435 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.313 -12.363 -5.172 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.842 -12.424 -6.785 1.00 30.06 H new ATOM 541 N GLU A 34 -6.848 -7.943 -4.379 1.00 10.11 N ATOM 542 CA GLU A 34 -8.007 -7.941 -3.447 1.00 10.07 C ATOM 543 C GLU A 34 -9.189 -7.147 -3.938 1.00 9.32 C ATOM 544 O GLU A 34 -10.239 -7.221 -3.360 1.00 11.61 O ATOM 545 CB GLU A 34 -7.733 -7.286 -2.092 1.00 14.77 C ATOM 546 CG GLU A 34 -7.002 -8.231 -1.073 1.00 18.75 C ATOM 547 CD GLU A 34 -7.651 -9.535 -0.713 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.745 -9.382 -0.093 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.112 -10.637 -0.970 1.00 25.19 O ATOM 0 H GLU A 34 -6.448 -7.018 -4.537 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.202 -9.011 -3.372 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.127 -6.393 -2.245 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.678 -6.959 -1.658 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.014 -8.453 -1.477 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.851 -7.670 -0.151 1.00 18.75 H new ATOM 556 N GLY A 35 -9.097 -6.511 -5.145 1.00 7.22 N ATOM 557 CA GLY A 35 -10.268 -5.946 -5.896 1.00 6.29 C ATOM 558 C GLY A 35 -10.714 -4.585 -5.377 1.00 6.93 C ATOM 559 O GLY A 35 -11.869 -4.187 -5.704 1.00 7.41 O ATOM 0 H GLY A 35 -8.209 -6.374 -5.627 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.007 -5.858 -6.950 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.103 -6.644 -5.832 1.00 6.29 H new ATOM 563 N ILE A 36 -9.968 -3.884 -4.495 1.00 5.86 N ATOM 564 CA ILE A 36 -10.407 -2.660 -3.952 1.00 6.07 C ATOM 565 C ILE A 36 -9.859 -1.522 -4.837 1.00 6.36 C ATOM 566 O ILE A 36 -8.668 -1.509 -5.154 1.00 6.18 O ATOM 567 CB ILE A 36 -9.725 -2.499 -2.588 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.018 -3.708 -1.599 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.092 -1.141 -1.956 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.121 -3.717 -0.348 1.00 9.49 C ATOM 0 H ILE A 36 -9.051 -4.184 -4.164 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.495 -2.635 -3.884 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.650 -2.517 -2.765 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.061 -3.665 -1.287 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.885 -4.646 -2.137 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.599 -1.045 -0.989 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.765 -0.334 -2.612 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.172 -1.083 -1.820 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.379 -4.570 0.279 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.076 -3.792 -0.650 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.271 -2.795 0.214 1.00 9.49 H new ATOM 582 N PRO A 37 -10.658 -0.481 -5.251 1.00 8.65 N ATOM 583 CA PRO A 37 -10.181 0.588 -6.031 1.00 9.18 C ATOM 584 C PRO A 37 -9.054 1.474 -5.351 1.00 9.85 C ATOM 585 O PRO A 37 -9.139 1.664 -4.139 1.00 8.51 O ATOM 586 CB PRO A 37 -11.458 1.429 -6.180 1.00 11.42 C ATOM 587 CG PRO A 37 -12.538 0.439 -6.391 1.00 9.27 C ATOM 588 CD PRO A 37 -12.090 -0.585 -5.380 1.00 8.33 C ATOM 0 HA PRO A 37 -9.706 0.231 -6.945 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.641 2.031 -5.290 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.382 2.118 -7.021 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.529 0.840 -6.179 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.563 0.049 -7.408 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.574 -0.410 -4.419 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.373 -1.588 -5.701 1.00 8.33 H new ATOM 596 N PRO A 38 -8.026 1.995 -6.038 1.00 8.71 N ATOM 597 CA PRO A 38 -7.053 2.901 -5.409 1.00 9.08 C ATOM 598 C PRO A 38 -7.570 4.105 -4.653 1.00 9.28 C ATOM 599 O PRO A 38 -6.959 4.533 -3.700 1.00 6.50 O ATOM 600 CB PRO A 38 -6.270 3.319 -6.661 1.00 10.31 C ATOM 601 CG PRO A 38 -6.121 2.039 -7.448 1.00 10.81 C ATOM 602 CD PRO A 38 -7.480 1.438 -7.302 1.00 12.00 C ATOM 0 HA PRO A 38 -6.516 2.408 -4.599 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.806 4.077 -7.232 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.300 3.742 -6.401 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.866 2.226 -8.491 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.342 1.395 -7.040 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.115 1.693 -8.150 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.426 0.350 -7.260 1.00 12.00 H new ATOM 610 N ASP A 39 -8.674 4.679 -5.155 1.00 11.20 N ATOM 611 CA ASP A 39 -9.356 5.713 -4.388 1.00 14.96 C ATOM 612 C ASP A 39 -9.866 5.369 -2.989 1.00 13.99 C ATOM 613 O ASP A 39 -9.930 6.159 -2.055 1.00 13.75 O ATOM 614 CB ASP A 39 -10.513 6.294 -5.282 1.00 24.16 C ATOM 615 CG ASP A 39 -10.538 7.782 -5.200 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.809 8.396 -6.025 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.308 8.328 -4.427 1.00 34.22 O ATOM 0 H ASP A 39 -9.096 4.451 -6.055 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.580 6.443 -4.157 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.372 5.983 -6.317 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.471 5.890 -4.955 1.00 24.16 H new ATOM 622 N GLN A 40 -10.195 4.132 -2.821 1.00 11.60 N ATOM 623 CA GLN A 40 -10.768 3.593 -1.593 1.00 10.76 C ATOM 624 C GLN A 40 -9.698 2.881 -0.750 1.00 8.01 C ATOM 625 O GLN A 40 -10.046 2.468 0.315 1.00 8.96 O ATOM 626 CB GLN A 40 -11.877 2.615 -2.012 1.00 11.14 C ATOM 627 CG GLN A 40 -13.050 3.359 -2.727 1.00 14.85 C ATOM 628 CD GLN A 40 -14.150 2.380 -3.296 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.302 1.237 -2.883 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.863 2.906 -4.280 1.00 18.16 N ATOM 0 H GLN A 40 -10.075 3.428 -3.550 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.171 4.393 -0.972 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.464 1.858 -2.678 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.256 2.094 -1.133 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.516 4.050 -2.024 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.648 3.958 -3.544 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.689 3.865 -4.580 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.586 2.352 -4.738 1.00 18.16 H new ATOM 639 N GLN A 41 -8.438 2.889 -1.162 1.00 6.52 N ATOM 640 CA GLN A 41 -7.327 2.405 -0.374 1.00 3.87 C ATOM 641 C GLN A 41 -6.629 3.611 0.229 1.00 4.79 C ATOM 642 O GLN A 41 -6.339 4.629 -0.393 1.00 6.34 O ATOM 643 CB GLN A 41 -6.287 1.828 -1.362 1.00 4.20 C ATOM 644 CG GLN A 41 -6.784 0.457 -1.896 1.00 3.20 C ATOM 645 CD GLN A 41 -5.699 -0.083 -2.830 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.542 -0.063 -2.389 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.088 -0.644 -3.990 1.00 7.13 N ATOM 0 H GLN A 41 -8.159 3.242 -2.077 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.672 1.689 0.372 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.135 2.519 -2.191 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.324 1.709 -0.865 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.963 -0.235 -1.073 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.729 0.570 -2.428 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.068 -0.610 -4.270 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.402 -1.104 -4.589 1.00 7.13 H new ATOM 656 N ARG A 42 -6.321 3.529 1.517 1.00 5.73 N ATOM 657 CA ARG A 42 -5.461 4.479 2.207 1.00 6.97 C ATOM 658 C ARG A 42 -4.336 3.646 2.831 1.00 7.15 C ATOM 659 O ARG A 42 -4.643 2.632 3.440 1.00 7.33 O ATOM 660 CB ARG A 42 -6.348 5.274 3.251 1.00 13.23 C ATOM 661 CG ARG A 42 -5.517 5.935 4.377 1.00 21.27 C ATOM 662 CD ARG A 42 -6.263 6.810 5.399 1.00 26.14 C ATOM 663 NE ARG A 42 -6.632 8.006 4.587 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.749 8.687 4.900 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.696 8.230 5.721 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.925 9.876 4.397 1.00 36.39 N ATOM 0 H ARG A 42 -6.669 2.785 2.122 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.008 5.233 1.564 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.914 6.044 2.726 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.073 4.593 3.695 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.005 5.144 4.924 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.747 6.549 3.909 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.141 6.305 5.802 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.630 7.074 6.247 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.046 8.303 3.806 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.596 7.312 6.154 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.520 8.799 5.916 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.222 10.276 3.776 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.766 10.406 4.624 1.00 36.39 H new ATOM 680 N LEU A 43 -3.059 4.026 2.665 1.00 4.65 N ATOM 681 CA LEU A 43 -1.969 3.199 3.033 1.00 3.51 C ATOM 682 C LEU A 43 -1.263 3.689 4.225 1.00 5.56 C ATOM 683 O LEU A 43 -0.684 4.765 4.251 1.00 4.19 O ATOM 684 CB LEU A 43 -1.006 2.959 1.802 1.00 3.74 C ATOM 685 CG LEU A 43 -1.714 2.020 0.741 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.853 2.066 -0.545 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.875 0.527 1.164 1.00 6.41 C ATOM 0 H LEU A 43 -2.784 4.924 2.268 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.375 2.229 3.321 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.746 3.912 1.341 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.075 2.504 2.140 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.729 2.397 0.616 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.304 1.431 -1.308 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.800 3.091 -0.911 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.152 1.708 -0.323 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.371 -0.026 0.366 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.892 0.093 1.349 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.474 0.469 2.073 1.00 6.41 H new ATOM 699 N ILE A 44 -1.320 2.864 5.276 1.00 4.58 N ATOM 700 CA ILE A 44 -0.592 3.172 6.475 1.00 5.55 C ATOM 701 C ILE A 44 0.688 2.372 6.658 1.00 5.46 C ATOM 702 O ILE A 44 0.670 1.108 6.607 1.00 6.04 O ATOM 703 CB ILE A 44 -1.541 3.038 7.652 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.864 3.864 7.384 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.831 3.447 8.941 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.803 5.406 7.339 1.00 13.90 C ATOM 0 H ILE A 44 -1.857 1.997 5.306 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.233 4.198 6.400 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.842 1.997 7.772 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.273 3.526 6.432 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.583 3.588 8.156 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.518 3.348 9.782 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.033 2.802 9.101 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.501 4.483 8.862 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.799 5.804 7.145 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.441 5.784 8.295 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.126 5.720 6.545 1.00 13.90 H new ATOM 718 N PHE A 45 1.834 3.015 6.856 1.00 6.75 N ATOM 719 CA PHE A 45 3.041 2.272 7.074 1.00 4.70 C ATOM 720 C PHE A 45 3.736 2.927 8.292 1.00 6.34 C ATOM 721 O PHE A 45 3.939 4.125 8.206 1.00 5.45 O ATOM 722 CB PHE A 45 3.939 2.320 5.837 1.00 5.51 C ATOM 723 CG PHE A 45 5.275 1.619 6.053 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.371 0.248 6.342 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.411 2.383 6.113 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.592 -0.402 6.745 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.595 1.836 6.608 1.00 6.64 C ATOM 728 CZ PHE A 45 7.703 0.453 6.888 1.00 6.84 C ATOM 0 H PHE A 45 1.939 4.030 6.868 1.00 6.75 H new ATOM 0 HA PHE A 45 2.830 1.219 7.262 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.421 1.855 4.998 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.119 3.360 5.564 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.478 -0.354 6.257 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.390 3.409 5.777 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.651 -1.465 6.924 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.445 2.480 6.781 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.649 0.048 7.215 1.00 6.84 H new ATOM 738 N ALA A 46 4.038 2.116 9.306 1.00 6.53 N ATOM 739 CA ALA A 46 4.738 2.453 10.521 1.00 7.15 C ATOM 740 C ALA A 46 4.172 3.739 11.098 1.00 9.00 C ATOM 741 O ALA A 46 4.890 4.687 11.336 1.00 11.15 O ATOM 742 CB ALA A 46 6.247 2.515 10.202 1.00 8.99 C ATOM 0 H ALA A 46 3.773 1.131 9.286 1.00 6.53 H new ATOM 0 HA ALA A 46 4.600 1.698 11.295 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.800 2.769 11.106 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.581 1.545 9.833 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.427 3.275 9.441 1.00 8.99 H new ATOM 748 N GLY A 47 2.840 3.800 11.267 1.00 9.35 N ATOM 749 CA GLY A 47 2.096 4.923 11.795 1.00 11.68 C ATOM 750 C GLY A 47 1.806 6.034 10.828 1.00 11.14 C ATOM 751 O GLY A 47 1.051 6.915 11.210 1.00 13.93 O ATOM 0 H GLY A 47 2.234 3.017 11.021 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.149 4.553 12.188 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.650 5.337 12.637 1.00 11.68 H new ATOM 755 N LYS A 48 2.297 5.964 9.515 1.00 10.47 N ATOM 756 CA LYS A 48 2.186 7.038 8.579 1.00 8.82 C ATOM 757 C LYS A 48 1.363 6.755 7.304 1.00 7.68 C ATOM 758 O LYS A 48 1.591 5.832 6.580 1.00 6.47 O ATOM 759 CB LYS A 48 3.624 7.384 8.084 1.00 9.74 C ATOM 760 CG LYS A 48 3.673 8.738 7.274 1.00 14.14 C ATOM 761 CD LYS A 48 5.133 9.144 6.915 1.00 16.32 C ATOM 762 CE LYS A 48 5.166 10.466 6.145 1.00 20.04 C ATOM 763 NZ LYS A 48 6.558 10.912 5.908 1.00 23.92 N ATOM 0 H LYS A 48 2.767 5.141 9.139 1.00 10.47 H new ATOM 0 HA LYS A 48 1.668 7.829 9.121 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.294 7.452 8.941 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.993 6.574 7.455 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.089 8.636 6.360 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.209 9.530 7.862 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.722 9.237 7.827 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.595 8.359 6.316 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.652 10.348 5.191 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.627 11.230 6.705 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.550 11.810 5.384 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.039 11.047 6.820 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.063 10.192 5.353 1.00 23.92 H new ATOM 777 N GLN A 49 0.496 7.693 6.892 1.00 8.89 N ATOM 778 CA GLN A 49 -0.143 7.765 5.603 1.00 7.18 C ATOM 779 C GLN A 49 0.834 8.059 4.453 1.00 8.23 C ATOM 780 O GLN A 49 1.629 9.014 4.527 1.00 9.70 O ATOM 781 CB GLN A 49 -1.204 8.839 5.740 1.00 11.67 C ATOM 782 CG GLN A 49 -2.105 9.101 4.465 1.00 15.82 C ATOM 783 CD GLN A 49 -3.222 10.052 4.795 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.401 9.717 5.077 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.928 11.400 4.669 1.00 20.67 N ATOM 0 H GLN A 49 0.216 8.462 7.501 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.573 6.800 5.334 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.857 8.571 6.571 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.712 9.774 6.009 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.496 9.512 3.660 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.517 8.159 4.104 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.979 11.696 4.441 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.661 12.097 4.804 1.00 20.67 H new ATOM 794 N LEU A 50 0.717 7.290 3.345 1.00 6.51 N ATOM 795 CA LEU A 50 1.558 7.396 2.186 1.00 7.41 C ATOM 796 C LEU A 50 0.895 8.223 1.099 1.00 8.27 C ATOM 797 O LEU A 50 -0.309 8.395 1.075 1.00 8.34 O ATOM 798 CB LEU A 50 1.988 5.976 1.697 1.00 7.13 C ATOM 799 CG LEU A 50 2.621 4.976 2.755 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.995 3.696 1.998 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.006 5.470 3.339 1.00 9.11 C ATOM 0 H LEU A 50 0.005 6.565 3.256 1.00 6.51 H new ATOM 0 HA LEU A 50 2.469 7.930 2.456 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.111 5.493 1.266 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.709 6.106 0.890 1.00 7.13 H new ATOM 0 HG LEU A 50 1.891 4.867 3.557 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.435 2.979 2.691 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.101 3.264 1.549 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.715 3.934 1.215 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.381 4.739 4.055 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.724 5.583 2.527 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.869 6.429 3.838 1.00 9.11 H new ATOM 813 N GLU A 51 1.701 8.702 0.084 1.00 9.43 N ATOM 814 CA GLU A 51 1.301 9.361 -1.137 1.00 11.90 C ATOM 815 C GLU A 51 1.726 8.737 -2.422 1.00 11.49 C ATOM 816 O GLU A 51 2.862 8.251 -2.540 1.00 9.88 O ATOM 817 CB GLU A 51 1.823 10.826 -1.131 1.00 16.56 C ATOM 818 CG GLU A 51 1.459 11.618 0.152 1.00 26.06 C ATOM 819 CD GLU A 51 1.564 13.086 -0.014 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.642 13.682 0.092 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.551 13.771 -0.362 1.00 32.13 O ATOM 0 H GLU A 51 2.715 8.611 0.141 1.00 9.43 H new ATOM 0 HA GLU A 51 0.214 9.280 -1.122 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.907 10.815 -1.244 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.417 11.349 -1.997 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.441 11.365 0.450 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.116 11.303 0.963 1.00 26.06 H new ATOM 828 N ASP A 52 0.798 8.647 -3.411 1.00 12.71 N ATOM 829 CA ASP A 52 0.883 8.041 -4.743 1.00 16.56 C ATOM 830 C ASP A 52 2.095 8.374 -5.575 1.00 15.83 C ATOM 831 O ASP A 52 2.736 7.487 -6.172 1.00 17.21 O ATOM 832 CB ASP A 52 -0.308 8.498 -5.652 1.00 21.05 C ATOM 833 CG ASP A 52 -1.572 8.313 -4.868 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.942 7.134 -4.621 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.246 9.315 -4.483 1.00 25.82 O ATOM 0 H ASP A 52 -0.129 9.047 -3.265 1.00 12.71 H new ATOM 0 HA ASP A 52 0.899 6.982 -4.487 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.188 9.541 -5.945 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.337 7.911 -6.570 1.00 21.05 H new ATOM 840 N GLY A 53 2.435 9.617 -5.615 1.00 15.00 N ATOM 841 CA GLY A 53 3.406 10.172 -6.567 1.00 11.77 C ATOM 842 C GLY A 53 4.881 10.025 -6.341 1.00 11.10 C ATOM 843 O GLY A 53 5.712 10.794 -6.728 1.00 11.25 O ATOM 0 H GLY A 53 2.049 10.315 -4.979 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.187 9.731 -7.540 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.200 11.239 -6.647 1.00 11.77 H new ATOM 847 N ARG A 54 5.232 8.957 -5.634 1.00 8.53 N ATOM 848 CA ARG A 54 6.570 8.709 -5.113 1.00 9.05 C ATOM 849 C ARG A 54 6.671 7.264 -4.765 1.00 8.96 C ATOM 850 O ARG A 54 5.785 6.489 -4.954 1.00 11.60 O ATOM 851 CB ARG A 54 7.069 9.656 -3.967 1.00 7.97 C ATOM 852 CG ARG A 54 6.286 9.591 -2.638 1.00 9.62 C ATOM 853 CD ARG A 54 6.755 10.537 -1.486 1.00 12.20 C ATOM 854 NE ARG A 54 6.546 11.942 -1.992 1.00 18.23 N ATOM 855 CZ ARG A 54 5.741 12.849 -1.436 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.913 12.564 -0.486 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.791 14.126 -1.879 1.00 23.38 N ATOM 0 H ARG A 54 4.571 8.216 -5.400 1.00 8.53 H new ATOM 0 HA ARG A 54 7.268 8.966 -5.909 1.00 9.05 H new ATOM 0 HB2 ARG A 54 8.114 9.423 -3.761 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.038 10.682 -4.333 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.240 9.811 -2.851 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.328 8.565 -2.271 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.180 10.360 -0.577 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.802 10.363 -1.240 1.00 12.20 H new ATOM 0 HE ARG A 54 7.062 12.221 -2.827 1.00 18.23 H new ATOM 0 HH11 ARG A 54 4.855 11.610 -0.129 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.318 13.293 -0.093 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.437 14.382 -2.626 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.183 14.833 -1.466 1.00 23.38 H new ATOM 871 N THR A 55 7.884 6.904 -4.292 1.00 9.05 N ATOM 872 CA THR A 55 8.254 5.437 -4.256 1.00 9.03 C ATOM 873 C THR A 55 8.332 4.725 -2.888 1.00 8.15 C ATOM 874 O THR A 55 8.592 5.382 -1.869 1.00 5.91 O ATOM 875 CB THR A 55 9.483 5.036 -5.038 1.00 11.15 C ATOM 876 OG1 THR A 55 10.675 5.522 -4.405 1.00 11.95 O ATOM 877 CG2 THR A 55 9.454 5.613 -6.472 1.00 11.71 C ATOM 0 H THR A 55 8.596 7.547 -3.946 1.00 9.05 H new ATOM 0 HA THR A 55 7.353 5.084 -4.757 1.00 9.03 H new ATOM 0 HB THR A 55 9.484 3.947 -5.073 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.725 6.496 -4.505 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.353 5.305 -7.006 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.574 5.240 -6.997 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.414 6.701 -6.426 1.00 11.71 H new ATOM 885 N LEU A 56 8.298 3.371 -2.908 1.00 6.91 N ATOM 886 CA LEU A 56 8.627 2.584 -1.724 1.00 8.29 C ATOM 887 C LEU A 56 9.941 2.883 -1.045 1.00 8.05 C ATOM 888 O LEU A 56 10.083 2.859 0.172 1.00 10.17 O ATOM 889 CB LEU A 56 8.627 1.056 -2.015 1.00 6.60 C ATOM 890 CG LEU A 56 7.256 0.496 -2.365 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.518 -0.837 -3.123 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.335 0.342 -1.173 1.00 8.64 C ATOM 0 H LEU A 56 8.047 2.818 -3.728 1.00 6.91 H new ATOM 0 HA LEU A 56 7.829 2.887 -1.046 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.313 0.853 -2.837 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.012 0.530 -1.142 1.00 6.60 H new ATOM 0 HG LEU A 56 6.708 1.197 -2.994 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.567 -1.290 -3.403 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.102 -0.636 -4.021 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.069 -1.521 -2.477 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.378 -0.062 -1.503 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.786 -0.337 -0.450 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.177 1.315 -0.707 1.00 8.64 H new ATOM 904 N SER A 57 10.997 3.217 -1.823 1.00 8.92 N ATOM 905 CA SER A 57 12.270 3.676 -1.360 1.00 9.00 C ATOM 906 C SER A 57 12.252 5.036 -0.647 1.00 9.44 C ATOM 907 O SER A 57 12.970 5.311 0.300 1.00 10.91 O ATOM 908 CB SER A 57 13.223 3.716 -2.603 1.00 10.32 C ATOM 909 OG SER A 57 14.572 3.962 -2.200 1.00 13.59 O ATOM 0 H SER A 57 10.952 3.161 -2.840 1.00 8.92 H new ATOM 0 HA SER A 57 12.615 2.983 -0.593 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.166 2.770 -3.141 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.897 4.495 -3.292 1.00 10.32 H new ATOM 0 HG SER A 57 15.151 3.982 -2.990 1.00 13.59 H new ATOM 915 N ASP A 58 11.395 5.939 -1.105 1.00 9.11 N ATOM 916 CA ASP A 58 11.293 7.313 -0.518 1.00 7.91 C ATOM 917 C ASP A 58 10.589 7.343 0.794 1.00 9.12 C ATOM 918 O ASP A 58 10.702 8.319 1.532 1.00 8.61 O ATOM 919 CB ASP A 58 10.501 8.265 -1.443 1.00 8.41 C ATOM 920 CG ASP A 58 11.137 8.308 -2.819 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.377 8.536 -2.946 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.330 8.074 -3.801 1.00 11.70 O ATOM 0 H ASP A 58 10.752 5.767 -1.878 1.00 9.11 H new ATOM 0 HA ASP A 58 12.328 7.631 -0.394 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.467 7.929 -1.523 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.479 9.266 -1.013 1.00 8.41 H new ATOM 927 N TYR A 59 9.890 6.226 1.082 1.00 7.97 N ATOM 928 CA TYR A 59 9.223 6.017 2.328 1.00 8.45 C ATOM 929 C TYR A 59 10.000 5.005 3.126 1.00 10.98 C ATOM 930 O TYR A 59 9.592 4.627 4.204 1.00 12.95 O ATOM 931 CB TYR A 59 7.802 5.571 2.111 1.00 7.94 C ATOM 932 CG TYR A 59 6.823 6.726 1.853 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.548 7.700 2.898 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.081 6.839 0.675 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.658 8.741 2.642 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.263 7.919 0.441 1.00 6.52 C ATOM 937 CZ TYR A 59 5.045 8.888 1.384 1.00 6.76 C ATOM 938 OH TYR A 59 4.235 10.007 1.104 1.00 7.63 O ATOM 0 H TYR A 59 9.788 5.449 0.429 1.00 7.97 H new ATOM 0 HA TYR A 59 9.178 6.955 2.882 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.771 4.885 1.264 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.469 5.013 2.986 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.028 7.617 3.862 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.151 6.060 -0.069 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.434 9.450 3.425 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.776 8.006 -0.519 1.00 6.52 H new ATOM 0 HH TYR A 59 4.385 10.698 1.783 1.00 7.63 H new ATOM 948 N ASN A 60 11.131 4.537 2.618 1.00 12.38 N ATOM 949 CA ASN A 60 12.027 3.626 3.297 1.00 13.94 C ATOM 950 C ASN A 60 11.374 2.315 3.696 1.00 14.16 C ATOM 951 O ASN A 60 11.515 1.950 4.834 1.00 14.26 O ATOM 952 CB ASN A 60 12.764 4.226 4.550 1.00 19.23 C ATOM 953 CG ASN A 60 13.393 5.596 4.288 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.764 6.675 4.504 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.671 5.689 3.971 1.00 24.09 N ATOM 0 H ASN A 60 11.458 4.794 1.686 1.00 12.38 H new ATOM 0 HA ASN A 60 12.780 3.435 2.532 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.054 4.312 5.373 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.542 3.533 4.871 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.115 6.605 3.908 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.214 4.845 3.789 1.00 24.09 H new ATOM 962 N ILE A 61 10.778 1.612 2.704 1.00 11.08 N ATOM 963 CA ILE A 61 10.094 0.380 2.903 1.00 11.78 C ATOM 964 C ILE A 61 10.991 -0.725 2.327 1.00 13.74 C ATOM 965 O ILE A 61 11.377 -0.715 1.178 1.00 14.60 O ATOM 966 CB ILE A 61 8.634 0.389 2.211 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.760 1.418 3.006 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.813 -0.983 2.135 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.587 1.792 2.163 1.00 11.42 C ATOM 0 H ILE A 61 10.778 1.921 1.732 1.00 11.08 H new ATOM 0 HA ILE A 61 9.913 0.209 3.964 1.00 11.78 H new ATOM 0 HB ILE A 61 8.831 0.631 1.167 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.426 0.984 3.948 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.347 2.303 3.253 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.856 -0.808 1.643 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.384 -1.718 1.567 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.639 -1.359 3.143 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.966 2.509 2.701 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.936 2.240 1.233 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.001 0.901 1.939 1.00 11.42 H new ATOM 981 N GLN A 62 11.482 -1.642 3.248 1.00 13.97 N ATOM 982 CA GLN A 62 12.371 -2.679 2.943 1.00 15.52 C ATOM 983 C GLN A 62 11.640 -4.026 2.901 1.00 13.94 C ATOM 984 O GLN A 62 10.403 -4.193 3.034 1.00 12.15 O ATOM 985 CB GLN A 62 13.547 -2.732 3.965 1.00 19.53 C ATOM 986 CG GLN A 62 13.218 -3.265 5.419 1.00 26.38 C ATOM 987 CD GLN A 62 14.272 -3.069 6.531 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.935 -1.994 6.591 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.408 -4.063 7.471 1.00 32.71 N ATOM 0 H GLN A 62 11.220 -1.620 4.234 1.00 13.97 H new ATOM 0 HA GLN A 62 12.788 -2.479 1.956 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.332 -3.360 3.544 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.959 -1.727 4.059 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.296 -2.785 5.747 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.012 -4.333 5.342 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.857 -4.918 7.392 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.059 -3.945 8.247 1.00 32.71 H new ATOM 998 N LYS A 63 12.443 -5.100 2.732 1.00 11.73 N ATOM 999 CA LYS A 63 11.966 -6.411 2.660 1.00 11.97 C ATOM 1000 C LYS A 63 11.249 -6.953 3.968 1.00 10.41 C ATOM 1001 O LYS A 63 11.583 -6.663 5.115 1.00 9.59 O ATOM 1002 CB LYS A 63 13.066 -7.320 2.142 1.00 13.73 C ATOM 1003 CG LYS A 63 14.288 -7.456 3.100 1.00 16.98 C ATOM 1004 CD LYS A 63 15.386 -8.206 2.344 1.00 20.19 C ATOM 1005 CE LYS A 63 16.634 -8.501 3.174 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.628 -9.210 2.403 1.00 25.97 N ATOM 0 H LYS A 63 13.457 -5.029 2.645 1.00 11.73 H new ATOM 0 HA LYS A 63 11.144 -6.409 1.945 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.648 -8.310 1.962 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.413 -6.940 1.181 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.641 -6.473 3.413 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.008 -7.996 4.004 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.979 -9.147 1.975 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.675 -7.620 1.471 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.057 -7.566 3.542 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.360 -9.093 4.047 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.462 -9.394 2.997 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.232 -10.113 2.073 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.907 -8.634 1.583 1.00 25.97 H new ATOM 1020 N GLU A 64 10.118 -7.575 3.694 1.00 10.04 N ATOM 1021 CA GLU A 64 9.375 -8.341 4.720 1.00 10.94 C ATOM 1022 C GLU A 64 8.554 -7.417 5.635 1.00 9.74 C ATOM 1023 O GLU A 64 7.763 -7.904 6.472 1.00 9.42 O ATOM 1024 CB GLU A 64 10.250 -9.392 5.461 1.00 18.31 C ATOM 1025 CG GLU A 64 11.061 -10.266 4.478 1.00 24.16 C ATOM 1026 CD GLU A 64 11.907 -11.273 5.257 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.279 -12.247 5.751 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.154 -11.081 5.424 1.00 31.72 O ATOM 0 H GLU A 64 9.680 -7.575 2.773 1.00 10.04 H new ATOM 0 HA GLU A 64 8.641 -8.953 4.197 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.933 -8.881 6.140 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.611 -10.030 6.071 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.386 -10.790 3.802 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.704 -9.636 3.862 1.00 24.16 H new ATOM 1035 N SER A 65 8.635 -6.114 5.355 1.00 6.85 N ATOM 1036 CA SER A 65 7.798 -5.059 5.870 1.00 6.90 C ATOM 1037 C SER A 65 6.319 -5.213 5.715 1.00 4.72 C ATOM 1038 O SER A 65 5.860 -5.651 4.628 1.00 3.91 O ATOM 1039 CB SER A 65 8.128 -3.652 5.307 1.00 7.28 C ATOM 1040 OG SER A 65 9.486 -3.361 5.379 1.00 10.56 O ATOM 0 H SER A 65 9.343 -5.756 4.714 1.00 6.85 H new ATOM 0 HA SER A 65 8.049 -5.152 6.927 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.800 -3.592 4.269 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.567 -2.900 5.862 1.00 7.28 H new ATOM 0 HG SER A 65 9.852 -3.283 4.473 1.00 10.56 H new ATOM 1046 N THR A 66 5.494 -4.756 6.651 1.00 4.48 N ATOM 1047 CA THR A 66 4.011 -4.878 6.517 1.00 3.80 C ATOM 1048 C THR A 66 3.369 -3.526 6.202 1.00 4.60 C ATOM 1049 O THR A 66 3.616 -2.599 6.989 1.00 5.33 O ATOM 1050 CB THR A 66 3.291 -5.457 7.765 1.00 2.85 C ATOM 1051 OG1 THR A 66 3.854 -6.732 8.060 1.00 2.15 O ATOM 1052 CG2 THR A 66 1.765 -5.622 7.649 1.00 3.40 C ATOM 0 H THR A 66 5.803 -4.299 7.509 1.00 4.48 H new ATOM 0 HA THR A 66 3.881 -5.585 5.697 1.00 3.80 H new ATOM 0 HB THR A 66 3.446 -4.720 8.553 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.411 -7.111 8.848 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.372 -6.034 8.579 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.307 -4.651 7.460 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.534 -6.298 6.826 1.00 3.40 H new ATOM 1060 N LEU A 67 2.628 -3.393 5.110 1.00 4.17 N ATOM 1061 CA LEU A 67 1.913 -2.191 4.858 1.00 3.85 C ATOM 1062 C LEU A 67 0.470 -2.440 5.306 1.00 3.80 C ATOM 1063 O LEU A 67 -0.119 -3.454 5.034 1.00 5.54 O ATOM 1064 CB LEU A 67 1.836 -1.793 3.366 1.00 7.18 C ATOM 1065 CG LEU A 67 3.099 -1.167 2.776 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.207 -2.193 2.761 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.802 -0.571 1.440 1.00 11.66 C ATOM 0 H LEU A 67 2.519 -4.114 4.396 1.00 4.17 H new ATOM 0 HA LEU A 67 2.434 -1.391 5.385 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.589 -2.682 2.785 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.012 -1.090 3.239 1.00 7.18 H new ATOM 0 HG LEU A 67 3.448 -0.342 3.397 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.109 -1.748 2.340 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.408 -2.527 3.779 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.905 -3.046 2.153 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.709 -0.128 1.029 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.441 -1.349 0.767 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.038 0.199 1.547 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.145 -1.554 6.193 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.486 -1.755 6.704 1.00 4.17 C ATOM 1081 C HIS A 68 -2.517 -1.109 5.777 1.00 5.32 C ATOM 1082 O HIS A 68 -2.406 0.052 5.394 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.503 -1.025 8.051 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.733 -1.800 9.082 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.044 -3.085 9.480 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.415 -1.431 9.747 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.158 -3.412 10.480 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.750 -2.479 10.663 1.00 16.30 N ATOM 0 H HIS A 68 0.305 -0.708 6.541 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.731 -2.814 6.785 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.070 -0.031 7.938 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.532 -0.889 8.384 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.965 -0.513 9.603 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.203 -4.329 11.049 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.530 -2.498 11.320 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.534 -1.926 5.305 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.512 -1.404 4.368 1.00 3.97 C ATOM 1098 C LEU A 69 -5.719 -0.851 5.067 1.00 5.07 C ATOM 1099 O LEU A 69 -6.366 -1.574 5.855 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.959 -2.547 3.387 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.755 -2.106 2.183 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.207 -0.923 1.473 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.967 -3.280 1.208 1.00 9.96 C ATOM 0 H LEU A 69 -3.664 -2.903 5.567 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.042 -0.590 3.816 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.068 -3.070 3.038 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.553 -3.269 3.947 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.716 -1.780 2.580 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.845 -0.681 0.623 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.173 -0.073 2.155 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.200 -1.145 1.119 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.543 -2.939 0.348 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.000 -3.653 0.872 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.509 -4.080 1.714 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.110 0.418 4.799 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.244 1.061 5.484 1.00 6.26 C ATOM 1117 C VAL A 70 -8.205 1.503 4.413 1.00 9.22 C ATOM 1118 O VAL A 70 -7.830 2.039 3.337 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.789 2.215 6.431 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.075 2.897 7.047 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.801 1.702 7.501 1.00 8.54 C ATOM 0 H VAL A 70 -5.651 1.014 4.110 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.742 0.360 6.154 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.240 2.971 5.869 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.774 3.707 7.712 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.694 3.298 6.244 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.645 2.158 7.610 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.502 2.528 8.146 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.283 0.930 8.101 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.920 1.285 7.013 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.498 1.231 4.575 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.431 1.641 3.510 1.00 16.06 C ATOM 1133 C LEU A 71 -10.789 3.199 3.543 1.00 18.09 C ATOM 1134 O LEU A 71 -10.946 3.704 4.644 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.688 0.756 3.477 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.442 -0.707 3.038 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.778 -1.534 3.237 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.907 -0.936 1.593 1.00 19.57 C ATOM 0 H LEU A 71 -9.913 0.758 5.378 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.900 1.484 2.571 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.138 0.752 4.470 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.414 1.206 2.800 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.628 -1.048 3.678 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.615 -2.567 2.930 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.069 -1.509 4.287 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.571 -1.096 2.631 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.780 -2.004 1.417 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.619 -0.532 0.873 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.948 -0.432 1.476 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.818 3.922 2.400 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.925 5.351 2.306 1.00 25.83 C ATOM 1152 C ARG A 72 -12.234 5.809 1.656 1.00 27.74 C ATOM 1153 O ARG A 72 -12.745 5.217 0.678 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.779 5.953 1.533 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.717 7.452 1.581 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.445 7.921 0.927 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.481 9.435 0.774 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.581 10.217 0.085 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.665 9.649 -0.708 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.672 11.539 0.074 1.00 35.02 N ATOM 0 H ARG A 72 -10.763 3.477 1.484 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.901 5.702 3.338 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.844 5.550 1.922 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.854 5.638 0.492 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.580 7.879 1.071 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.756 7.796 2.615 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.585 7.626 1.528 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.330 7.449 -0.049 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.253 9.921 1.230 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.632 8.634 -0.803 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.000 10.231 -1.217 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.423 12.003 0.585 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.991 12.093 -0.445 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.809 6.905 2.138 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.814 7.681 1.489 1.00 30.76 C ATOM 1176 C LEU A 73 -13.252 9.057 1.422 1.00 32.18 C ATOM 1177 O LEU A 73 -12.489 9.441 2.299 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.108 7.766 2.376 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.922 6.494 2.383 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.688 6.295 3.696 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.968 6.554 1.231 1.00 29.11 C ATOM 0 H LEU A 73 -12.557 7.284 3.051 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.071 7.250 0.522 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.821 8.010 3.399 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.732 8.584 2.016 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.224 5.666 2.259 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.257 5.366 3.648 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.982 6.246 4.525 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.371 7.131 3.849 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.560 5.639 1.229 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.625 7.411 1.380 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.452 6.654 0.276 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.626 9.892 0.420 1.00 33.82 N ATOM 1194 CA ARG A 74 -13.049 11.209 0.153 1.00 35.33 C ATOM 1195 C ARG A 74 -13.389 12.254 1.205 1.00 36.22 C ATOM 1196 O ARG A 74 -12.641 13.231 1.343 1.00 36.70 O ATOM 1197 CB ARG A 74 -13.411 11.688 -1.282 1.00 36.91 C ATOM 1198 CG ARG A 74 -12.615 11.042 -2.433 1.00 38.62 C ATOM 1199 CD ARG A 74 -11.206 11.589 -2.572 1.00 39.75 C ATOM 1200 NE ARG A 74 -10.457 10.771 -3.654 1.00 41.13 N ATOM 1201 CZ ARG A 74 -9.324 11.280 -4.184 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -8.719 12.391 -3.789 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -8.799 10.631 -5.245 1.00 41.93 N ATOM 0 H ARG A 74 -14.364 9.647 -0.240 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.967 11.089 0.215 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -14.471 11.499 -1.450 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -13.268 12.768 -1.330 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -12.565 9.965 -2.271 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.152 11.198 -3.369 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -11.236 12.643 -2.849 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -10.681 11.525 -1.619 1.00 39.75 H new ATOM 0 HE ARG A 74 -10.813 9.865 -3.960 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -9.109 12.939 -3.022 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -7.863 12.698 -4.252 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -9.257 9.796 -5.610 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -7.944 10.976 -5.682 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.498 12.118 1.903 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.792 12.999 3.078 1.00 36.07 C ATOM 1219 C GLY A 75 -13.969 12.893 4.356 1.00 36.16 C ATOM 1220 O GLY A 75 -14.198 13.701 5.291 1.00 36.26 O ATOM 0 H GLY A 75 -15.218 11.424 1.703 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.716 14.030 2.733 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.833 12.830 3.352 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.056 11.892 4.521 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.271 11.742 5.669 1.00 36.19 C ATOM 1226 C GLY A 76 -11.047 10.937 5.373 1.00 36.20 C ATOM 1227 O GLY A 76 -10.093 11.518 4.738 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.941 9.716 5.666 1.00 0.00 O ATOM 0 H GLY A 76 -12.881 11.178 3.813 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.984 12.722 6.049 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.852 11.254 6.451 1.00 36.19 H new TER 1232 GLY A 76