USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 THR OG1 : rot -65:sc= 0.33 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.506 K(o=0.84,f=-5!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 177:sc= 0.6 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= 0.546 USER MOD Single : A 1 MET CE :methyl -170:sc= -0.0525 (180deg=-0.224) USER MOD Single : A 1 MET N :NH3+ -168:sc= 2.5 (180deg=2.15) USER MOD Single : A 2 GLN : amide:sc= 0.592 K(o=0.59,f=-0.054) USER MOD Single : A 7 THR OG1 : rot -77:sc= 0.786 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.18 (180deg=1.13) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 2.4 (180deg=2.13) USER MOD Single : A 29 LYS NZ :NH3+ -122:sc= 0.0783 (180deg=-0.0535) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 41 GLN : amide:sc= 1.16 K(o=1.2,f=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= -0.0106 (180deg=-0.409) USER MOD Single : A 49 GLN : amide:sc= -0.145 K(o=-0.15,f=-0.72) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.114 USER MOD Single : A 60 ASN : amide:sc= -0.0421 X(o=-0.042,f=-0.28) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 103:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0959 X(o=-0.096,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.642 -6.969 -5.205 1.00 9.67 N ATOM 2 CA MET A 1 11.658 -7.234 -3.790 1.00 10.38 C ATOM 3 C MET A 1 10.281 -7.659 -3.303 1.00 9.62 C ATOM 4 O MET A 1 9.252 -7.208 -3.858 1.00 9.62 O ATOM 5 CB MET A 1 12.277 -6.015 -2.972 1.00 13.77 C ATOM 6 CG MET A 1 11.428 -4.744 -2.875 1.00 16.29 C ATOM 7 SD MET A 1 12.173 -3.367 -1.892 1.00 17.17 S ATOM 8 CE MET A 1 10.712 -2.308 -2.321 1.00 16.11 C ATOM 0 H1 MET A 1 12.618 -6.881 -5.553 1.00 9.67 H new ATOM 0 H2 MET A 1 11.168 -7.752 -5.699 1.00 9.67 H new ATOM 0 H3 MET A 1 11.128 -6.083 -5.386 1.00 9.67 H new ATOM 0 HA MET A 1 12.323 -8.077 -3.602 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.490 -6.359 -1.960 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.232 -5.751 -3.427 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.230 -4.382 -3.884 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.465 -5.003 -2.434 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.906 -1.280 -2.016 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.542 -2.342 -3.397 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.828 -2.679 -1.802 1.00 16.11 H new ATOM 20 N GLN A 2 10.163 -8.323 -2.157 1.00 9.27 N ATOM 21 CA GLN A 2 8.887 -8.731 -1.576 1.00 9.07 C ATOM 22 C GLN A 2 8.458 -7.831 -0.406 1.00 8.72 C ATOM 23 O GLN A 2 9.262 -7.436 0.429 1.00 8.22 O ATOM 24 CB GLN A 2 9.005 -10.117 -0.897 1.00 14.46 C ATOM 25 CG GLN A 2 9.316 -11.306 -1.849 1.00 17.01 C ATOM 26 CD GLN A 2 8.014 -11.788 -2.397 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.366 -12.750 -1.950 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.581 -11.242 -3.565 1.00 19.49 N ATOM 0 H GLN A 2 10.968 -8.598 -1.594 1.00 9.27 H new ATOM 0 HA GLN A 2 8.188 -8.699 -2.412 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.788 -10.066 -0.141 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.071 -10.327 -0.375 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.979 -10.990 -2.655 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.826 -12.105 -1.312 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.078 -10.451 -3.973 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.759 -11.624 -4.033 1.00 19.49 H new ATOM 37 N ILE A 3 7.132 -7.493 -0.360 1.00 5.87 N ATOM 38 CA ILE A 3 6.484 -6.762 0.655 1.00 5.07 C ATOM 39 C ILE A 3 5.146 -7.562 1.032 1.00 4.01 C ATOM 40 O ILE A 3 4.729 -8.456 0.327 1.00 4.61 O ATOM 41 CB ILE A 3 6.066 -5.319 0.498 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.240 -5.172 -0.814 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.390 -4.448 0.551 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.781 -3.737 -1.034 1.00 10.83 C ATOM 0 H ILE A 3 6.489 -7.766 -1.104 1.00 5.87 H new ATOM 0 HA ILE A 3 7.290 -6.685 1.385 1.00 5.07 H new ATOM 0 HB ILE A 3 5.410 -4.967 1.294 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.844 -5.495 -1.662 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.372 -5.829 -0.773 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.137 -3.394 0.441 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.890 -4.603 1.507 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.055 -4.748 -0.259 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.208 -3.676 -1.959 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.155 -3.423 -0.199 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.651 -3.083 -1.102 1.00 10.83 H new ATOM 56 N PHE A 4 4.587 -7.219 2.229 1.00 4.55 N ATOM 57 CA PHE A 4 3.445 -7.907 2.784 1.00 4.68 C ATOM 58 C PHE A 4 2.362 -6.887 3.101 1.00 5.30 C ATOM 59 O PHE A 4 2.771 -5.867 3.747 1.00 5.58 O ATOM 60 CB PHE A 4 3.804 -8.589 4.152 1.00 4.83 C ATOM 61 CG PHE A 4 5.036 -9.432 3.986 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.091 -10.410 3.017 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.064 -9.314 4.954 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.250 -11.200 2.947 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.199 -10.105 4.772 1.00 10.61 C ATOM 66 CZ PHE A 4 7.383 -11.095 3.762 1.00 8.90 C ATOM 0 H PHE A 4 4.934 -6.458 2.812 1.00 4.55 H new ATOM 0 HA PHE A 4 3.123 -8.652 2.057 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.971 -7.830 4.916 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.972 -9.206 4.492 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.269 -10.564 2.333 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.973 -8.642 5.795 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.269 -11.967 2.187 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.016 -9.953 5.462 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.279 -11.686 3.642 1.00 8.90 H new ATOM 76 N VAL A 5 1.067 -7.061 2.744 1.00 4.44 N ATOM 77 CA VAL A 5 0.110 -6.031 3.029 1.00 3.87 C ATOM 78 C VAL A 5 -0.927 -6.743 3.895 1.00 4.93 C ATOM 79 O VAL A 5 -1.372 -7.898 3.705 1.00 6.84 O ATOM 80 CB VAL A 5 -0.331 -5.363 1.778 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.464 -4.369 2.056 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.857 -4.531 1.263 1.00 9.13 C ATOM 0 H VAL A 5 0.695 -7.886 2.274 1.00 4.44 H new ATOM 0 HA VAL A 5 0.473 -5.167 3.586 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.669 -6.121 1.071 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.768 -3.894 1.123 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.314 -4.897 2.488 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.117 -3.608 2.755 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.573 -4.023 0.342 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.136 -3.792 2.014 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.704 -5.188 1.068 1.00 9.13 H new ATOM 92 N LYS A 6 -1.388 -6.054 4.958 1.00 6.04 N ATOM 93 CA LYS A 6 -2.441 -6.530 5.853 1.00 6.12 C ATOM 94 C LYS A 6 -3.672 -5.734 5.544 1.00 6.57 C ATOM 95 O LYS A 6 -3.767 -4.527 5.853 1.00 5.76 O ATOM 96 CB LYS A 6 -1.983 -6.473 7.330 1.00 7.45 C ATOM 97 CG LYS A 6 -0.864 -7.415 7.745 1.00 11.12 C ATOM 98 CD LYS A 6 -0.539 -7.495 9.224 1.00 14.54 C ATOM 99 CE LYS A 6 0.416 -8.580 9.678 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.209 -9.894 9.609 1.00 20.55 N ATOM 0 H LYS A 6 -1.027 -5.136 5.216 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.670 -7.583 5.693 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.664 -5.453 7.546 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.848 -6.677 7.961 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.121 -8.417 7.401 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.041 -7.118 7.216 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.124 -6.534 9.529 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.476 -7.624 9.767 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.310 -8.566 9.054 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.738 -8.381 10.700 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.483 -10.622 9.877 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.018 -9.928 10.262 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.539 -10.071 8.639 1.00 20.55 H new ATOM 114 N THR A 7 -4.616 -6.395 4.817 1.00 7.41 N ATOM 115 CA THR A 7 -5.928 -5.918 4.488 1.00 7.48 C ATOM 116 C THR A 7 -6.766 -5.260 5.579 1.00 8.75 C ATOM 117 O THR A 7 -6.497 -5.374 6.761 1.00 8.58 O ATOM 118 CB THR A 7 -6.749 -7.031 3.843 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.975 -8.071 4.792 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.104 -7.588 2.540 1.00 9.17 C ATOM 0 H THR A 7 -4.440 -7.326 4.438 1.00 7.41 H new ATOM 0 HA THR A 7 -5.703 -5.097 3.808 1.00 7.48 H new ATOM 0 HB THR A 7 -7.704 -6.601 3.541 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.160 -8.606 4.891 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.735 -8.376 2.130 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.006 -6.784 1.810 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.118 -7.994 2.767 1.00 9.17 H new ATOM 128 N LEU A 8 -7.921 -4.607 5.310 1.00 9.84 N ATOM 129 CA LEU A 8 -8.814 -4.098 6.317 1.00 14.15 C ATOM 130 C LEU A 8 -9.319 -5.179 7.194 1.00 17.37 C ATOM 131 O LEU A 8 -9.508 -4.966 8.397 1.00 17.01 O ATOM 132 CB LEU A 8 -9.937 -3.302 5.594 1.00 16.63 C ATOM 133 CG LEU A 8 -10.847 -2.526 6.595 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.144 -1.643 7.671 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.898 -1.590 5.959 1.00 18.59 C ATOM 0 H LEU A 8 -8.243 -4.428 4.359 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.291 -3.422 6.994 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.488 -2.598 4.893 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.548 -3.989 5.008 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.304 -3.397 7.065 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.897 -1.163 8.297 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.501 -2.268 8.291 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.542 -0.880 7.178 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.474 -1.102 6.745 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.395 -0.834 5.356 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.568 -2.172 5.326 1.00 18.59 H new ATOM 147 N THR A 9 -9.614 -6.368 6.614 1.00 18.33 N ATOM 148 CA THR A 9 -10.241 -7.440 7.459 1.00 19.24 C ATOM 149 C THR A 9 -9.216 -8.445 8.007 1.00 19.48 C ATOM 150 O THR A 9 -9.533 -9.619 8.310 1.00 23.14 O ATOM 151 CB THR A 9 -11.345 -8.222 6.758 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.970 -8.790 5.472 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.578 -7.290 6.547 1.00 19.70 C ATOM 0 H THR A 9 -9.447 -6.610 5.637 1.00 18.33 H new ATOM 0 HA THR A 9 -10.686 -6.880 8.282 1.00 19.24 H new ATOM 0 HB THR A 9 -11.569 -9.065 7.412 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.733 -9.275 5.093 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.371 -7.844 6.046 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.937 -6.937 7.514 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.288 -6.437 5.934 1.00 19.70 H new ATOM 161 N GLY A 10 -7.877 -8.122 8.016 1.00 19.43 N ATOM 162 CA GLY A 10 -6.859 -8.923 8.656 1.00 18.74 C ATOM 163 C GLY A 10 -6.283 -10.101 7.893 1.00 17.62 C ATOM 164 O GLY A 10 -5.413 -10.775 8.405 1.00 19.74 O ATOM 0 H GLY A 10 -7.508 -7.284 7.566 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.033 -8.262 8.919 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.274 -9.303 9.590 1.00 18.74 H new ATOM 168 N LYS A 11 -6.683 -10.424 6.691 1.00 13.56 N ATOM 169 CA LYS A 11 -5.919 -11.282 5.751 1.00 11.91 C ATOM 170 C LYS A 11 -4.573 -10.636 5.233 1.00 10.18 C ATOM 171 O LYS A 11 -4.450 -9.462 4.953 1.00 9.10 O ATOM 172 CB LYS A 11 -6.772 -11.685 4.487 1.00 13.43 C ATOM 173 CG LYS A 11 -6.114 -12.702 3.624 1.00 16.69 C ATOM 174 CD LYS A 11 -6.960 -13.087 2.421 1.00 17.92 C ATOM 175 CE LYS A 11 -7.197 -12.059 1.430 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.903 -12.581 0.166 1.00 21.93 N ATOM 0 H LYS A 11 -7.570 -10.101 6.305 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.674 -12.161 6.347 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.736 -12.071 4.818 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.972 -10.792 3.894 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.155 -12.315 3.280 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.904 -13.593 4.215 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.481 -13.931 1.926 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.926 -13.437 2.784 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.801 -11.268 1.875 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.245 -11.611 1.147 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.058 -11.793 -0.495 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.310 -13.304 -0.289 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.819 -12.999 0.427 1.00 21.93 H new ATOM 190 N THR A 12 -3.524 -11.465 5.193 1.00 9.63 N ATOM 191 CA THR A 12 -2.166 -11.050 4.785 1.00 9.85 C ATOM 192 C THR A 12 -1.863 -11.543 3.433 1.00 11.66 C ATOM 193 O THR A 12 -1.829 -12.732 3.198 1.00 12.33 O ATOM 194 CB THR A 12 -1.053 -11.416 5.782 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.381 -10.977 7.104 1.00 10.91 O ATOM 196 CG2 THR A 12 0.243 -10.634 5.450 1.00 9.63 C ATOM 0 H THR A 12 -3.588 -12.452 5.444 1.00 9.63 H new ATOM 0 HA THR A 12 -2.179 -9.960 4.779 1.00 9.85 H new ATOM 0 HB THR A 12 -0.933 -12.498 5.719 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.262 -11.718 7.734 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.023 -10.902 6.163 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.571 -10.885 4.442 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.048 -9.563 5.512 1.00 9.63 H new ATOM 204 N ILE A 13 -1.702 -10.612 2.481 1.00 10.42 N ATOM 205 CA ILE A 13 -1.304 -10.923 1.142 1.00 11.84 C ATOM 206 C ILE A 13 0.153 -10.507 0.892 1.00 10.55 C ATOM 207 O ILE A 13 0.626 -9.600 1.565 1.00 11.92 O ATOM 208 CB ILE A 13 -2.244 -10.217 0.126 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.248 -8.661 0.069 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.686 -10.813 0.335 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.302 -7.894 -0.704 1.00 16.46 C ATOM 0 H ILE A 13 -1.852 -9.616 2.643 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.379 -12.002 1.006 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.832 -10.436 -0.859 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.293 -8.308 1.099 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.280 -8.357 -0.330 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.379 -10.342 -0.362 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.665 -11.888 0.155 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.014 -10.623 1.357 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.116 -6.824 -0.609 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.261 -8.178 -1.756 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.289 -8.127 -0.304 1.00 16.46 H new ATOM 223 N THR A 14 0.856 -11.132 -0.090 1.00 9.39 N ATOM 224 CA THR A 14 2.290 -10.810 -0.366 1.00 9.63 C ATOM 225 C THR A 14 2.426 -10.301 -1.787 1.00 11.20 C ATOM 226 O THR A 14 1.890 -10.867 -2.715 1.00 11.63 O ATOM 227 CB THR A 14 3.167 -12.044 -0.232 1.00 10.38 C ATOM 228 OG1 THR A 14 3.027 -12.564 1.117 1.00 16.30 O ATOM 229 CG2 THR A 14 4.709 -11.745 -0.427 1.00 11.66 C ATOM 0 H THR A 14 0.464 -11.851 -0.698 1.00 9.39 H new ATOM 0 HA THR A 14 2.608 -10.058 0.357 1.00 9.63 H new ATOM 0 HB THR A 14 2.842 -12.738 -1.007 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.586 -13.362 1.220 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.276 -12.670 -0.318 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.877 -11.332 -1.422 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.038 -11.027 0.324 1.00 11.66 H new ATOM 237 N LEU A 15 3.144 -9.181 -1.996 1.00 8.29 N ATOM 238 CA LEU A 15 3.222 -8.492 -3.256 1.00 9.03 C ATOM 239 C LEU A 15 4.626 -8.365 -3.718 1.00 8.59 C ATOM 240 O LEU A 15 5.479 -8.112 -2.865 1.00 7.79 O ATOM 241 CB LEU A 15 2.659 -6.988 -3.154 1.00 11.08 C ATOM 242 CG LEU A 15 1.169 -6.926 -2.600 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.732 -5.501 -2.495 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.094 -7.831 -3.213 1.00 15.27 C ATOM 0 H LEU A 15 3.693 -8.735 -1.261 1.00 8.29 H new ATOM 0 HA LEU A 15 2.625 -9.087 -3.947 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.309 -6.405 -2.502 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.695 -6.523 -4.139 1.00 11.08 H new ATOM 0 HG LEU A 15 1.252 -7.395 -1.620 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.289 -5.461 -2.115 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.394 -4.967 -1.814 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.772 -5.035 -3.479 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.858 -7.655 -2.713 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.007 -7.608 -4.275 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.382 -8.875 -3.087 1.00 15.27 H new ATOM 256 N GLU A 16 4.940 -8.607 -4.988 1.00 11.04 N ATOM 257 CA GLU A 16 6.244 -8.370 -5.557 1.00 11.50 C ATOM 258 C GLU A 16 6.284 -6.890 -6.089 1.00 10.13 C ATOM 259 O GLU A 16 5.427 -6.433 -6.845 1.00 9.83 O ATOM 260 CB GLU A 16 6.568 -9.321 -6.736 1.00 17.22 C ATOM 261 CG GLU A 16 7.940 -9.218 -7.530 1.00 23.33 C ATOM 262 CD GLU A 16 9.194 -9.343 -6.622 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.108 -10.103 -5.598 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.159 -8.648 -6.859 1.00 28.86 O ATOM 0 H GLU A 16 4.270 -8.983 -5.659 1.00 11.04 H new ATOM 0 HA GLU A 16 6.984 -8.550 -4.778 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.500 -10.338 -6.351 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.769 -9.203 -7.468 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.971 -10.000 -8.288 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.976 -8.264 -8.055 1.00 23.33 H new ATOM 271 N VAL A 17 7.336 -6.124 -5.639 1.00 8.99 N ATOM 272 CA VAL A 17 7.493 -4.682 -5.887 1.00 8.85 C ATOM 273 C VAL A 17 8.949 -4.273 -6.110 1.00 8.04 C ATOM 274 O VAL A 17 9.924 -5.028 -5.888 1.00 8.99 O ATOM 275 CB VAL A 17 6.947 -3.868 -4.757 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.433 -4.142 -4.585 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.696 -4.193 -3.452 1.00 10.54 C ATOM 0 H VAL A 17 8.099 -6.517 -5.088 1.00 8.99 H new ATOM 0 HA VAL A 17 6.930 -4.485 -6.799 1.00 8.85 H new ATOM 0 HB VAL A 17 7.090 -2.812 -4.987 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.046 -3.544 -3.760 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.909 -3.876 -5.503 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.277 -5.199 -4.371 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.287 -3.593 -2.639 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.577 -5.251 -3.218 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.755 -3.966 -3.574 1.00 10.54 H new ATOM 287 N GLU A 18 9.170 -3.011 -6.522 1.00 7.29 N ATOM 288 CA GLU A 18 10.484 -2.361 -6.728 1.00 7.08 C ATOM 289 C GLU A 18 10.624 -1.063 -5.897 1.00 6.45 C ATOM 290 O GLU A 18 9.594 -0.438 -5.712 1.00 5.28 O ATOM 291 CB GLU A 18 10.685 -2.130 -8.227 1.00 10.28 C ATOM 292 CG GLU A 18 10.673 -3.328 -9.140 1.00 12.65 C ATOM 293 CD GLU A 18 12.009 -4.074 -9.138 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.038 -3.409 -9.395 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.014 -5.339 -9.081 1.00 18.17 O ATOM 0 H GLU A 18 8.396 -2.380 -6.732 1.00 7.29 H new ATOM 0 HA GLU A 18 11.276 -3.016 -6.367 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.907 -1.446 -8.566 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.639 -1.619 -8.360 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.879 -4.009 -8.832 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.441 -3.006 -10.155 1.00 12.65 H new ATOM 302 N PRO A 19 11.799 -0.715 -5.359 1.00 7.24 N ATOM 303 CA PRO A 19 12.082 0.540 -4.674 1.00 7.07 C ATOM 304 C PRO A 19 11.556 1.815 -5.358 1.00 6.65 C ATOM 305 O PRO A 19 10.995 2.686 -4.740 1.00 6.37 O ATOM 306 CB PRO A 19 13.646 0.668 -4.630 1.00 7.61 C ATOM 307 CG PRO A 19 14.045 -0.804 -4.568 1.00 8.16 C ATOM 308 CD PRO A 19 13.044 -1.476 -5.527 1.00 7.49 C ATOM 0 HA PRO A 19 11.580 0.487 -3.708 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.046 1.169 -5.512 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.992 1.228 -3.761 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.076 -0.957 -4.889 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.964 -1.202 -3.556 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.396 -1.437 -6.558 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.902 -2.528 -5.278 1.00 7.49 H new ATOM 316 N SER A 20 11.687 1.938 -6.655 1.00 6.80 N ATOM 317 CA SER A 20 10.987 2.947 -7.446 1.00 6.28 C ATOM 318 C SER A 20 9.443 2.896 -7.604 1.00 8.45 C ATOM 319 O SER A 20 8.917 3.837 -8.030 1.00 7.26 O ATOM 320 CB SER A 20 11.587 2.778 -8.880 1.00 8.57 C ATOM 321 OG SER A 20 11.454 1.402 -9.346 1.00 11.13 O ATOM 0 H SER A 20 12.292 1.334 -7.211 1.00 6.80 H new ATOM 0 HA SER A 20 11.135 3.884 -6.908 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.079 3.450 -9.572 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.639 3.063 -8.873 1.00 8.57 H new ATOM 0 HG SER A 20 11.835 1.323 -10.245 1.00 11.13 H new ATOM 327 N ASP A 21 8.753 1.780 -7.272 1.00 7.50 N ATOM 328 CA ASP A 21 7.279 1.777 -7.471 1.00 7.70 C ATOM 329 C ASP A 21 6.635 2.907 -6.657 1.00 7.08 C ATOM 330 O ASP A 21 6.981 3.252 -5.526 1.00 8.11 O ATOM 331 CB ASP A 21 6.607 0.411 -7.180 1.00 11.00 C ATOM 332 CG ASP A 21 6.933 -0.562 -8.276 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.916 -0.122 -9.472 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.142 -1.720 -7.909 1.00 18.03 O ATOM 0 H ASP A 21 9.155 0.923 -6.891 1.00 7.50 H new ATOM 0 HA ASP A 21 7.107 1.955 -8.533 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.953 0.022 -6.222 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.527 0.536 -7.102 1.00 11.00 H new ATOM 339 N THR A 22 5.606 3.628 -7.220 1.00 5.37 N ATOM 340 CA THR A 22 4.827 4.567 -6.417 1.00 6.01 C ATOM 341 C THR A 22 3.993 3.829 -5.355 1.00 8.01 C ATOM 342 O THR A 22 3.744 2.603 -5.306 1.00 8.11 O ATOM 343 CB THR A 22 4.062 5.663 -7.126 1.00 8.92 C ATOM 344 OG1 THR A 22 2.912 5.219 -7.796 1.00 10.22 O ATOM 345 CG2 THR A 22 4.986 6.343 -8.117 1.00 9.65 C ATOM 0 H THR A 22 5.323 3.563 -8.198 1.00 5.37 H new ATOM 0 HA THR A 22 5.596 5.163 -5.926 1.00 6.01 H new ATOM 0 HB THR A 22 3.718 6.352 -6.355 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.170 4.619 -8.526 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.445 7.135 -8.634 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.837 6.771 -7.587 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.342 5.612 -8.843 1.00 9.65 H new ATOM 353 N ILE A 23 3.423 4.633 -4.498 1.00 8.32 N ATOM 354 CA ILE A 23 2.377 4.185 -3.548 1.00 9.92 C ATOM 355 C ILE A 23 1.094 3.799 -4.284 1.00 10.01 C ATOM 356 O ILE A 23 0.493 2.759 -4.021 1.00 8.71 O ATOM 357 CB ILE A 23 2.018 5.264 -2.498 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.345 5.440 -1.646 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.879 4.914 -1.513 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.831 4.256 -0.872 1.00 12.30 C ATOM 0 H ILE A 23 3.654 5.623 -4.419 1.00 8.32 H new ATOM 0 HA ILE A 23 2.800 3.321 -3.035 1.00 9.92 H new ATOM 0 HB ILE A 23 1.660 6.143 -3.034 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.141 5.749 -2.323 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.188 6.259 -0.944 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.721 5.747 -0.828 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.038 4.724 -2.070 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.150 4.024 -0.945 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.744 4.520 -0.339 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.068 3.951 -0.156 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.036 3.433 -1.557 1.00 12.30 H new ATOM 372 N GLU A 24 0.718 4.636 -5.254 1.00 9.54 N ATOM 373 CA GLU A 24 -0.345 4.361 -6.197 1.00 11.81 C ATOM 374 C GLU A 24 -0.085 3.093 -7.025 1.00 11.14 C ATOM 375 O GLU A 24 -1.003 2.326 -7.287 1.00 10.62 O ATOM 376 CB GLU A 24 -0.555 5.573 -7.107 1.00 19.24 C ATOM 377 CG GLU A 24 -1.700 5.325 -8.140 1.00 27.76 C ATOM 378 CD GLU A 24 -2.096 6.629 -8.889 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.157 7.312 -9.398 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.334 6.880 -9.041 1.00 36.51 O ATOM 0 H GLU A 24 1.161 5.543 -5.401 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.254 4.175 -5.625 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.794 6.447 -6.501 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.371 5.796 -7.636 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.381 4.574 -8.862 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.573 4.922 -7.626 1.00 27.76 H new ATOM 387 N ASN A 25 1.194 2.777 -7.437 1.00 9.43 N ATOM 388 CA ASN A 25 1.502 1.502 -8.126 1.00 10.96 C ATOM 389 C ASN A 25 1.278 0.348 -7.189 1.00 9.68 C ATOM 390 O ASN A 25 0.793 -0.619 -7.710 1.00 9.33 O ATOM 391 CB ASN A 25 2.917 1.341 -8.692 1.00 16.78 C ATOM 392 CG ASN A 25 3.117 2.367 -9.787 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.161 3.045 -9.631 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.294 2.453 -10.801 1.00 24.70 N ATOM 0 H ASN A 25 2.001 3.385 -7.300 1.00 9.43 H new ATOM 0 HA ASN A 25 0.828 1.516 -8.982 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.658 1.479 -7.904 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.055 0.334 -9.087 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.479 3.116 -11.553 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.467 1.857 -10.839 1.00 24.70 H new ATOM 401 N VAL A 26 1.642 0.386 -5.861 1.00 6.52 N ATOM 402 CA VAL A 26 1.441 -0.724 -4.915 1.00 5.53 C ATOM 403 C VAL A 26 -0.055 -0.915 -4.705 1.00 4.42 C ATOM 404 O VAL A 26 -0.577 -2.031 -4.640 1.00 3.40 O ATOM 405 CB VAL A 26 2.262 -0.503 -3.671 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.801 -1.369 -2.468 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.719 -0.868 -4.024 1.00 8.12 C ATOM 0 H VAL A 26 2.084 1.201 -5.435 1.00 6.52 H new ATOM 0 HA VAL A 26 1.809 -1.672 -5.307 1.00 5.53 H new ATOM 0 HB VAL A 26 2.149 0.536 -3.362 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.434 -1.161 -1.606 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.766 -1.131 -2.224 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.879 -2.425 -2.729 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.353 -0.723 -3.149 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.767 -1.911 -4.338 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.068 -0.229 -4.835 1.00 8.12 H new ATOM 417 N LYS A 27 -0.835 0.158 -4.801 1.00 2.64 N ATOM 418 CA LYS A 27 -2.325 0.122 -4.803 1.00 4.14 C ATOM 419 C LYS A 27 -2.846 -0.660 -6.017 1.00 5.58 C ATOM 420 O LYS A 27 -3.845 -1.390 -5.872 1.00 4.11 O ATOM 421 CB LYS A 27 -3.005 1.517 -4.794 1.00 3.97 C ATOM 422 CG LYS A 27 -2.809 2.274 -3.503 1.00 7.45 C ATOM 423 CD LYS A 27 -3.635 3.567 -3.523 1.00 9.02 C ATOM 424 CE LYS A 27 -3.638 4.320 -2.154 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.538 5.484 -2.283 1.00 15.47 N ATOM 0 H LYS A 27 -0.459 1.103 -4.882 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.590 -0.372 -3.868 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.609 2.111 -5.618 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.073 1.393 -4.975 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.110 1.654 -2.659 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.753 2.509 -3.366 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.241 4.230 -4.293 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.662 3.330 -3.801 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.978 3.660 -1.356 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.630 4.643 -1.893 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.843 5.793 -1.338 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.034 6.262 -2.756 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.371 5.218 -2.846 1.00 15.47 H new ATOM 439 N ALA A 28 -2.264 -0.546 -7.201 1.00 6.61 N ATOM 440 CA ALA A 28 -2.616 -1.365 -8.310 1.00 7.74 C ATOM 441 C ALA A 28 -2.429 -2.905 -8.145 1.00 9.17 C ATOM 442 O ALA A 28 -3.305 -3.709 -8.480 1.00 11.45 O ATOM 443 CB ALA A 28 -1.916 -0.880 -9.601 1.00 7.68 C ATOM 0 H ALA A 28 -1.528 0.131 -7.403 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.696 -1.236 -8.376 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.202 -1.523 -10.433 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.217 0.146 -9.815 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.835 -0.920 -9.466 1.00 7.68 H new ATOM 449 N LYS A 29 -1.255 -3.326 -7.577 1.00 8.96 N ATOM 450 CA LYS A 29 -0.946 -4.733 -7.305 1.00 7.90 C ATOM 451 C LYS A 29 -1.884 -5.247 -6.198 1.00 6.92 C ATOM 452 O LYS A 29 -2.261 -6.411 -6.134 1.00 6.87 O ATOM 453 CB LYS A 29 0.555 -4.796 -6.770 1.00 10.28 C ATOM 454 CG LYS A 29 1.593 -4.381 -7.749 1.00 14.94 C ATOM 455 CD LYS A 29 1.583 -5.099 -9.040 1.00 19.69 C ATOM 456 CE LYS A 29 2.892 -5.007 -9.938 1.00 22.63 C ATOM 457 NZ LYS A 29 4.098 -5.587 -9.273 1.00 24.98 N ATOM 0 H LYS A 29 -0.510 -2.685 -7.302 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.071 -5.339 -8.203 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.636 -4.161 -5.887 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.767 -5.816 -6.450 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.474 -3.316 -7.946 1.00 14.94 H new ATOM 0 HG3 LYS A 29 2.572 -4.513 -7.289 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.386 -6.152 -8.838 1.00 19.69 H new ATOM 0 HD3 LYS A 29 0.745 -4.725 -9.627 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.717 -5.528 -10.880 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.086 -3.963 -10.182 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.840 -4.861 -9.205 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.845 -5.914 -8.319 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.450 -6.390 -9.832 1.00 24.98 H new ATOM 471 N ILE A 30 -2.337 -4.351 -5.261 1.00 4.57 N ATOM 472 CA ILE A 30 -3.430 -4.585 -4.357 1.00 5.58 C ATOM 473 C ILE A 30 -4.781 -4.706 -5.015 1.00 7.26 C ATOM 474 O ILE A 30 -5.540 -5.580 -4.709 1.00 9.46 O ATOM 475 CB ILE A 30 -3.533 -3.499 -3.267 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.256 -3.574 -2.367 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.740 -3.715 -2.310 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.992 -2.411 -1.436 1.00 2.00 C ATOM 0 H ILE A 30 -1.915 -3.430 -5.140 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.181 -5.551 -3.917 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.648 -2.546 -3.784 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.321 -4.480 -1.764 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.390 -3.687 -3.019 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.760 -2.920 -1.565 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.667 -3.698 -2.884 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.640 -4.678 -1.810 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.077 -2.596 -0.874 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.882 -1.496 -2.019 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.827 -2.302 -0.744 1.00 2.00 H new ATOM 490 N GLN A 31 -5.042 -3.921 -6.072 1.00 7.06 N ATOM 491 CA GLN A 31 -6.292 -3.869 -6.818 1.00 8.67 C ATOM 492 C GLN A 31 -6.370 -5.209 -7.611 1.00 10.90 C ATOM 493 O GLN A 31 -7.422 -5.839 -7.661 1.00 9.63 O ATOM 494 CB GLN A 31 -6.453 -2.613 -7.713 1.00 9.12 C ATOM 495 CG GLN A 31 -7.646 -2.545 -8.660 1.00 10.76 C ATOM 496 CD GLN A 31 -7.887 -1.249 -9.445 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.927 -0.616 -9.388 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.948 -0.873 -10.266 1.00 14.76 N ATOM 0 H GLN A 31 -4.345 -3.275 -6.442 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.133 -3.767 -6.133 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.499 -1.743 -7.058 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.548 -2.514 -8.312 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.542 -3.355 -9.382 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.544 -2.751 -8.077 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.075 -1.399 -10.318 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.085 -0.053 -10.857 1.00 14.76 H new ATOM 507 N ASP A 32 -5.236 -5.719 -8.222 1.00 10.93 N ATOM 508 CA ASP A 32 -5.192 -6.950 -9.003 1.00 14.01 C ATOM 509 C ASP A 32 -5.625 -8.099 -8.132 1.00 14.04 C ATOM 510 O ASP A 32 -6.362 -9.019 -8.532 1.00 13.39 O ATOM 511 CB ASP A 32 -3.695 -7.194 -9.445 1.00 18.01 C ATOM 512 CG ASP A 32 -3.613 -8.318 -10.485 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.313 -8.258 -11.524 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.779 -9.301 -10.327 1.00 26.29 O ATOM 0 H ASP A 32 -4.330 -5.254 -8.164 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.847 -6.873 -9.871 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.279 -6.276 -9.861 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.091 -7.452 -8.575 1.00 18.01 H new ATOM 519 N LYS A 33 -5.108 -8.136 -6.881 1.00 14.22 N ATOM 520 CA LYS A 33 -5.411 -9.195 -5.959 1.00 14.00 C ATOM 521 C LYS A 33 -6.741 -9.029 -5.233 1.00 12.37 C ATOM 522 O LYS A 33 -7.526 -9.987 -5.268 1.00 12.17 O ATOM 523 CB LYS A 33 -4.248 -9.134 -4.884 1.00 18.62 C ATOM 524 CG LYS A 33 -2.957 -9.656 -5.442 1.00 24.00 C ATOM 525 CD LYS A 33 -2.714 -11.150 -5.016 1.00 27.61 C ATOM 526 CE LYS A 33 -1.630 -11.813 -5.878 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.119 -12.493 -7.123 1.00 30.06 N ATOM 0 H LYS A 33 -4.477 -7.427 -6.509 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.488 -10.136 -6.504 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.112 -8.105 -4.551 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.530 -9.718 -4.008 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.972 -9.583 -6.529 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.131 -9.037 -5.093 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.419 -11.187 -3.967 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.644 -11.711 -5.105 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.902 -11.053 -6.162 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.104 -12.547 -5.267 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.312 -12.907 -7.632 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.790 -13.245 -6.867 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.594 -11.799 -7.734 1.00 30.06 H new ATOM 541 N GLU A 34 -7.089 -7.895 -4.620 1.00 10.11 N ATOM 542 CA GLU A 34 -8.270 -7.778 -3.779 1.00 10.07 C ATOM 543 C GLU A 34 -9.380 -6.959 -4.380 1.00 9.32 C ATOM 544 O GLU A 34 -10.414 -6.786 -3.734 1.00 11.61 O ATOM 545 CB GLU A 34 -7.791 -7.175 -2.524 1.00 14.77 C ATOM 546 CG GLU A 34 -7.050 -8.193 -1.664 1.00 18.75 C ATOM 547 CD GLU A 34 -7.877 -9.436 -1.162 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.919 -9.351 -0.505 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.408 -10.581 -1.448 1.00 25.19 O ATOM 0 H GLU A 34 -6.553 -7.031 -4.697 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.720 -8.761 -3.638 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.130 -6.338 -2.750 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.637 -6.772 -1.966 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.196 -8.561 -2.233 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.652 -7.675 -0.791 1.00 18.75 H new ATOM 556 N GLY A 35 -9.219 -6.354 -5.537 1.00 7.22 N ATOM 557 CA GLY A 35 -10.367 -5.708 -6.211 1.00 6.29 C ATOM 558 C GLY A 35 -10.643 -4.278 -5.889 1.00 6.93 C ATOM 559 O GLY A 35 -11.517 -3.666 -6.471 1.00 7.41 O ATOM 0 H GLY A 35 -8.332 -6.286 -6.036 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.212 -5.786 -7.287 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.262 -6.284 -5.976 1.00 6.29 H new ATOM 563 N ILE A 36 -9.861 -3.679 -4.977 1.00 5.86 N ATOM 564 CA ILE A 36 -10.300 -2.387 -4.306 1.00 6.07 C ATOM 565 C ILE A 36 -9.851 -1.204 -5.112 1.00 6.36 C ATOM 566 O ILE A 36 -8.652 -1.210 -5.347 1.00 6.18 O ATOM 567 CB ILE A 36 -9.867 -2.338 -2.799 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.086 -3.666 -2.062 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.497 -1.114 -2.085 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.386 -3.614 -0.679 1.00 9.49 C ATOM 0 H ILE A 36 -8.951 -4.030 -4.677 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.389 -2.349 -4.283 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.786 -2.197 -2.773 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.153 -3.851 -1.934 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.687 -4.491 -2.652 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.183 -1.100 -1.041 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.168 -0.198 -2.575 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.584 -1.182 -2.136 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.542 -4.558 -0.156 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.318 -3.449 -0.818 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.806 -2.799 -0.089 1.00 9.49 H new ATOM 582 N PRO A 37 -10.656 -0.216 -5.541 1.00 8.65 N ATOM 583 CA PRO A 37 -10.126 0.929 -6.258 1.00 9.18 C ATOM 584 C PRO A 37 -9.078 1.718 -5.466 1.00 9.85 C ATOM 585 O PRO A 37 -9.387 2.044 -4.302 1.00 8.51 O ATOM 586 CB PRO A 37 -11.343 1.836 -6.465 1.00 11.42 C ATOM 587 CG PRO A 37 -12.552 0.920 -6.381 1.00 9.27 C ATOM 588 CD PRO A 37 -12.105 -0.138 -5.365 1.00 8.33 C ATOM 0 HA PRO A 37 -9.630 0.598 -7.170 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.387 2.614 -5.703 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.298 2.339 -7.431 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.441 1.453 -6.045 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.792 0.477 -7.348 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.367 0.151 -4.347 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.582 -1.100 -5.556 1.00 8.33 H new ATOM 596 N PRO A 38 -7.899 2.038 -5.994 1.00 8.71 N ATOM 597 CA PRO A 38 -6.896 2.856 -5.317 1.00 9.08 C ATOM 598 C PRO A 38 -7.366 4.184 -4.709 1.00 9.28 C ATOM 599 O PRO A 38 -6.785 4.780 -3.783 1.00 6.50 O ATOM 600 CB PRO A 38 -5.869 3.140 -6.366 1.00 10.31 C ATOM 601 CG PRO A 38 -5.892 1.955 -7.336 1.00 10.81 C ATOM 602 CD PRO A 38 -7.301 1.395 -7.192 1.00 12.00 C ATOM 0 HA PRO A 38 -6.550 2.296 -4.448 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.095 4.071 -6.887 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.881 3.256 -5.920 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.690 2.272 -8.359 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.138 1.212 -7.078 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.894 1.608 -8.081 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.276 0.311 -7.077 1.00 12.00 H new ATOM 610 N ASP A 39 -8.463 4.760 -5.228 1.00 11.20 N ATOM 611 CA ASP A 39 -9.185 5.878 -4.572 1.00 14.96 C ATOM 612 C ASP A 39 -9.797 5.532 -3.178 1.00 13.99 C ATOM 613 O ASP A 39 -9.701 6.265 -2.241 1.00 13.75 O ATOM 614 CB ASP A 39 -10.224 6.424 -5.638 1.00 24.16 C ATOM 615 CG ASP A 39 -10.924 7.651 -5.242 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.276 8.727 -5.134 1.00 34.22 O ATOM 617 OD2 ASP A 39 -12.181 7.639 -5.130 1.00 35.55 O ATOM 0 H ASP A 39 -8.879 4.469 -6.113 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.485 6.666 -4.295 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.699 6.608 -6.575 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.964 5.648 -5.834 1.00 24.16 H new ATOM 622 N GLN A 40 -10.364 4.360 -3.087 1.00 11.60 N ATOM 623 CA GLN A 40 -10.926 3.866 -1.833 1.00 10.76 C ATOM 624 C GLN A 40 -9.790 3.392 -0.889 1.00 8.01 C ATOM 625 O GLN A 40 -10.021 3.274 0.311 1.00 8.96 O ATOM 626 CB GLN A 40 -11.994 2.784 -2.085 1.00 11.14 C ATOM 627 CG GLN A 40 -12.881 2.343 -0.869 1.00 14.85 C ATOM 628 CD GLN A 40 -13.750 1.227 -1.275 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.640 0.149 -0.661 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.600 1.344 -2.284 1.00 18.16 N ATOM 0 H GLN A 40 -10.456 3.713 -3.870 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.443 4.682 -1.329 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.657 3.143 -2.872 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.490 1.898 -2.472 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.248 2.040 -0.035 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.486 3.181 -0.523 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.683 2.231 -2.781 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.172 0.547 -2.564 1.00 18.16 H new ATOM 639 N GLN A 41 -8.583 3.021 -1.359 1.00 6.52 N ATOM 640 CA GLN A 41 -7.511 2.529 -0.519 1.00 3.87 C ATOM 641 C GLN A 41 -6.781 3.587 0.185 1.00 4.79 C ATOM 642 O GLN A 41 -6.460 4.594 -0.402 1.00 6.34 O ATOM 643 CB GLN A 41 -6.536 1.720 -1.438 1.00 4.20 C ATOM 644 CG GLN A 41 -7.099 0.459 -2.139 1.00 3.20 C ATOM 645 CD GLN A 41 -5.944 -0.227 -2.842 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.824 -0.484 -2.334 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.165 -0.517 -4.181 1.00 7.13 N ATOM 0 H GLN A 41 -8.338 3.061 -2.348 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.945 1.908 0.264 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.161 2.394 -2.208 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.680 1.417 -0.836 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.557 -0.211 -1.412 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.875 0.732 -2.854 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.070 -0.313 -4.604 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.422 -0.934 -4.742 1.00 7.13 H new ATOM 656 N ARG A 42 -6.446 3.415 1.514 1.00 5.73 N ATOM 657 CA ARG A 42 -5.553 4.255 2.279 1.00 6.97 C ATOM 658 C ARG A 42 -4.454 3.487 2.990 1.00 7.15 C ATOM 659 O ARG A 42 -4.744 2.499 3.648 1.00 7.33 O ATOM 660 CB ARG A 42 -6.328 5.121 3.288 1.00 13.23 C ATOM 661 CG ARG A 42 -7.320 6.140 2.669 1.00 21.27 C ATOM 662 CD ARG A 42 -7.581 7.332 3.654 1.00 26.14 C ATOM 663 NE ARG A 42 -8.256 8.386 2.841 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.950 9.411 3.337 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.924 9.697 4.655 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.630 10.198 2.507 1.00 36.39 N ATOM 0 H ARG A 42 -6.826 2.647 2.068 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.065 4.900 1.548 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.881 4.462 3.957 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.609 5.666 3.900 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.919 6.520 1.729 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.261 5.642 2.436 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.208 7.020 4.489 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.647 7.702 4.077 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.181 8.317 1.826 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.367 9.125 5.290 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.461 10.485 5.017 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.617 10.014 1.504 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.165 10.985 2.874 1.00 36.39 H new ATOM 680 N LEU A 43 -3.143 3.858 2.781 1.00 4.65 N ATOM 681 CA LEU A 43 -2.069 3.066 3.379 1.00 3.51 C ATOM 682 C LEU A 43 -1.306 3.719 4.467 1.00 5.56 C ATOM 683 O LEU A 43 -1.106 4.975 4.517 1.00 4.19 O ATOM 684 CB LEU A 43 -1.121 2.578 2.265 1.00 3.74 C ATOM 685 CG LEU A 43 -1.718 1.719 1.149 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.651 1.574 0.067 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.231 0.290 1.657 1.00 6.41 C ATOM 0 H LEU A 43 -2.841 4.661 2.229 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.564 2.232 3.876 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.664 3.455 1.806 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.318 2.009 2.733 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.608 2.212 0.758 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.041 0.965 -0.749 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.381 2.560 -0.312 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.232 1.093 0.489 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.643 -0.269 0.816 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.397 -0.264 2.087 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.003 0.429 2.414 1.00 6.41 H new ATOM 699 N ILE A 44 -0.821 2.900 5.473 1.00 4.58 N ATOM 700 CA ILE A 44 -0.033 3.305 6.677 1.00 5.55 C ATOM 701 C ILE A 44 1.235 2.552 6.811 1.00 5.46 C ATOM 702 O ILE A 44 1.152 1.342 6.802 1.00 6.04 O ATOM 703 CB ILE A 44 -0.888 3.238 7.947 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.270 3.929 7.814 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.074 3.866 9.075 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.250 3.825 9.036 1.00 13.90 C ATOM 0 H ILE A 44 -0.984 1.893 5.453 1.00 4.58 H new ATOM 0 HA ILE A 44 0.256 4.346 6.533 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.120 2.193 8.151 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.100 4.986 7.608 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.773 3.511 6.942 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.651 3.837 9.999 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.853 3.309 9.208 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.158 4.901 8.824 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.176 4.352 8.806 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.470 2.777 9.238 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.786 4.274 9.914 1.00 13.90 H new ATOM 718 N PHE A 45 2.413 3.250 7.018 1.00 6.75 N ATOM 719 CA PHE A 45 3.568 2.446 7.329 1.00 4.70 C ATOM 720 C PHE A 45 4.420 3.401 8.153 1.00 6.34 C ATOM 721 O PHE A 45 4.602 4.543 7.801 1.00 5.45 O ATOM 722 CB PHE A 45 4.299 1.899 6.064 1.00 5.51 C ATOM 723 CG PHE A 45 5.600 1.254 6.369 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.611 0.005 7.011 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.801 1.957 6.143 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.842 -0.588 7.249 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.008 1.388 6.543 1.00 6.64 C ATOM 728 CZ PHE A 45 8.074 0.076 7.085 1.00 6.84 C ATOM 0 H PHE A 45 2.545 4.260 6.973 1.00 6.75 H new ATOM 0 HA PHE A 45 3.319 1.529 7.862 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.653 1.178 5.563 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.463 2.719 5.365 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.692 -0.477 7.309 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.785 2.925 5.665 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.857 -1.616 7.579 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.918 1.960 6.438 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.013 -0.385 7.355 1.00 6.84 H new ATOM 738 N ALA A 46 4.900 2.873 9.297 1.00 6.53 N ATOM 739 CA ALA A 46 5.705 3.633 10.252 1.00 7.15 C ATOM 740 C ALA A 46 4.953 4.875 10.719 1.00 9.00 C ATOM 741 O ALA A 46 5.547 5.947 10.843 1.00 11.15 O ATOM 742 CB ALA A 46 7.096 3.902 9.791 1.00 8.99 C ATOM 0 H ALA A 46 4.736 1.906 9.577 1.00 6.53 H new ATOM 0 HA ALA A 46 5.852 3.000 11.127 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.629 4.470 10.554 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.611 2.957 9.616 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.068 4.476 8.865 1.00 8.99 H new ATOM 748 N GLY A 47 3.647 4.736 10.984 1.00 9.35 N ATOM 749 CA GLY A 47 2.779 5.821 11.423 1.00 11.68 C ATOM 750 C GLY A 47 2.326 6.649 10.381 1.00 11.14 C ATOM 751 O GLY A 47 1.478 7.511 10.640 1.00 13.93 O ATOM 0 H GLY A 47 3.160 3.844 10.895 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.917 5.397 11.937 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.316 6.430 12.150 1.00 11.68 H new ATOM 755 N LYS A 48 2.806 6.506 9.106 1.00 10.47 N ATOM 756 CA LYS A 48 2.677 7.529 8.064 1.00 8.82 C ATOM 757 C LYS A 48 1.610 7.259 7.136 1.00 7.68 C ATOM 758 O LYS A 48 1.602 6.218 6.514 1.00 6.47 O ATOM 759 CB LYS A 48 3.930 8.002 7.215 1.00 9.74 C ATOM 760 CG LYS A 48 5.129 8.334 8.091 1.00 14.14 C ATOM 761 CD LYS A 48 6.356 8.732 7.294 1.00 16.32 C ATOM 762 CE LYS A 48 7.596 8.782 8.131 1.00 20.04 C ATOM 763 NZ LYS A 48 7.393 9.819 9.101 1.00 23.92 N ATOM 0 H LYS A 48 3.292 5.667 8.790 1.00 10.47 H new ATOM 0 HA LYS A 48 2.482 8.367 8.733 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.205 7.218 6.509 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.658 8.879 6.628 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.863 9.146 8.767 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.370 7.470 8.710 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.501 8.023 6.479 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.189 9.709 6.841 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.773 7.824 8.619 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.471 8.993 7.516 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.310 10.104 9.501 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.945 10.639 8.644 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.777 9.467 9.862 1.00 23.92 H new ATOM 777 N GLN A 49 0.686 8.198 6.888 1.00 8.89 N ATOM 778 CA GLN A 49 -0.274 8.106 5.818 1.00 7.18 C ATOM 779 C GLN A 49 0.418 8.243 4.445 1.00 8.23 C ATOM 780 O GLN A 49 0.870 9.262 4.013 1.00 9.70 O ATOM 781 CB GLN A 49 -1.201 9.296 5.960 1.00 11.67 C ATOM 782 CG GLN A 49 -2.120 9.296 7.245 1.00 15.82 C ATOM 783 CD GLN A 49 -2.989 8.114 7.355 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.718 7.276 8.223 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.034 7.967 6.573 1.00 20.67 N ATOM 0 H GLN A 49 0.597 9.049 7.443 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.788 7.147 5.872 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.599 10.204 5.966 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.840 9.343 5.078 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.489 9.355 8.132 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.741 10.192 7.236 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.242 8.669 5.862 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.638 7.151 6.676 1.00 20.67 H new ATOM 794 N LEU A 50 0.564 7.101 3.720 1.00 6.51 N ATOM 795 CA LEU A 50 1.409 7.070 2.507 1.00 7.41 C ATOM 796 C LEU A 50 0.765 7.667 1.253 1.00 8.27 C ATOM 797 O LEU A 50 -0.257 7.215 0.768 1.00 8.34 O ATOM 798 CB LEU A 50 1.847 5.696 2.215 1.00 7.13 C ATOM 799 CG LEU A 50 2.377 4.708 3.360 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.675 3.274 2.846 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.643 5.365 3.999 1.00 9.11 C ATOM 0 H LEU A 50 0.118 6.213 3.951 1.00 6.51 H new ATOM 0 HA LEU A 50 2.258 7.709 2.748 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.008 5.195 1.733 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.642 5.771 1.473 1.00 7.13 H new ATOM 0 HG LEU A 50 1.592 4.576 4.105 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.030 2.658 3.672 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.765 2.839 2.434 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.440 3.317 2.071 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.031 4.717 4.785 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.406 5.504 3.233 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.375 6.332 4.425 1.00 9.11 H new ATOM 813 N GLU A 51 1.361 8.783 0.702 1.00 9.43 N ATOM 814 CA GLU A 51 0.768 9.563 -0.362 1.00 11.90 C ATOM 815 C GLU A 51 1.010 8.983 -1.741 1.00 11.49 C ATOM 816 O GLU A 51 2.110 8.522 -2.000 1.00 9.88 O ATOM 817 CB GLU A 51 1.097 11.111 -0.246 1.00 16.56 C ATOM 818 CG GLU A 51 0.488 11.847 0.957 1.00 26.06 C ATOM 819 CD GLU A 51 0.555 13.373 0.902 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.111 14.038 0.040 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.184 13.997 1.795 1.00 32.13 O ATOM 0 H GLU A 51 2.267 9.137 1.009 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.310 9.489 -0.221 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.180 11.229 -0.207 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.755 11.603 -1.157 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.557 11.550 1.050 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.997 11.511 1.861 1.00 26.06 H new ATOM 828 N ASP A 52 -0.028 9.011 -2.632 1.00 12.71 N ATOM 829 CA ASP A 52 -0.052 8.332 -3.934 1.00 16.56 C ATOM 830 C ASP A 52 1.144 8.612 -4.863 1.00 15.83 C ATOM 831 O ASP A 52 1.552 7.785 -5.672 1.00 17.21 O ATOM 832 CB ASP A 52 -1.434 8.569 -4.605 1.00 21.05 C ATOM 833 CG ASP A 52 -2.625 8.042 -3.844 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.958 8.732 -2.865 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.256 7.001 -4.180 1.00 28.37 O ATOM 0 H ASP A 52 -0.888 9.526 -2.443 1.00 12.71 H new ATOM 0 HA ASP A 52 0.076 7.268 -3.736 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.566 9.640 -4.755 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.423 8.108 -5.592 1.00 21.05 H new ATOM 840 N GLY A 53 1.767 9.814 -4.817 1.00 15.00 N ATOM 841 CA GLY A 53 2.874 10.274 -5.643 1.00 11.77 C ATOM 842 C GLY A 53 4.242 9.951 -5.138 1.00 11.10 C ATOM 843 O GLY A 53 5.188 10.078 -5.955 1.00 11.25 O ATOM 0 H GLY A 53 1.477 10.528 -4.149 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.764 9.843 -6.638 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.794 11.355 -5.754 1.00 11.77 H new ATOM 847 N ARG A 54 4.330 9.456 -3.930 1.00 8.53 N ATOM 848 CA ARG A 54 5.580 9.031 -3.290 1.00 9.05 C ATOM 849 C ARG A 54 6.032 7.680 -3.790 1.00 8.96 C ATOM 850 O ARG A 54 5.266 6.978 -4.440 1.00 11.60 O ATOM 851 CB ARG A 54 5.263 9.084 -1.713 1.00 7.97 C ATOM 852 CG ARG A 54 5.168 10.430 -1.030 1.00 9.62 C ATOM 853 CD ARG A 54 6.572 11.007 -0.773 1.00 12.20 C ATOM 854 NE ARG A 54 6.332 12.409 -0.383 1.00 18.23 N ATOM 855 CZ ARG A 54 7.310 13.243 -0.077 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.568 12.806 0.047 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.005 14.542 0.024 1.00 23.38 N ATOM 0 H ARG A 54 3.514 9.327 -3.332 1.00 8.53 H new ATOM 0 HA ARG A 54 6.425 9.676 -3.530 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.319 8.564 -1.549 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.036 8.509 -1.202 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.594 11.119 -1.650 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.632 10.328 -0.086 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.088 10.459 0.015 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.196 10.945 -1.665 1.00 12.20 H new ATOM 0 HE ARG A 54 5.371 12.749 -0.348 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.781 11.819 -0.095 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.314 13.460 0.284 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.047 14.855 -0.133 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.731 15.219 0.258 1.00 23.38 H new ATOM 871 N THR A 55 7.277 7.233 -3.503 1.00 9.05 N ATOM 872 CA THR A 55 7.692 5.885 -3.813 1.00 9.03 C ATOM 873 C THR A 55 8.018 5.142 -2.536 1.00 8.15 C ATOM 874 O THR A 55 8.054 5.681 -1.392 1.00 5.91 O ATOM 875 CB THR A 55 8.879 5.768 -4.754 1.00 11.15 C ATOM 876 OG1 THR A 55 10.034 6.563 -4.388 1.00 11.95 O ATOM 877 CG2 THR A 55 8.501 6.364 -6.099 1.00 11.71 C ATOM 0 H THR A 55 7.996 7.802 -3.057 1.00 9.05 H new ATOM 0 HA THR A 55 6.843 5.448 -4.339 1.00 9.03 H new ATOM 0 HB THR A 55 9.122 4.706 -4.740 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.748 6.425 -5.045 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.346 6.285 -6.782 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.650 5.822 -6.511 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.235 7.413 -5.970 1.00 11.71 H new ATOM 885 N LEU A 56 8.181 3.828 -2.670 1.00 6.91 N ATOM 886 CA LEU A 56 8.685 2.933 -1.607 1.00 8.29 C ATOM 887 C LEU A 56 10.111 3.348 -1.168 1.00 8.05 C ATOM 888 O LEU A 56 10.424 3.428 0.027 1.00 10.17 O ATOM 889 CB LEU A 56 8.737 1.484 -2.131 1.00 6.60 C ATOM 890 CG LEU A 56 7.333 0.968 -2.617 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.472 -0.508 -3.038 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.209 1.092 -1.560 1.00 8.64 C ATOM 0 H LEU A 56 7.964 3.335 -3.536 1.00 6.91 H new ATOM 0 HA LEU A 56 8.010 3.006 -0.754 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.448 1.425 -2.955 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.108 0.829 -1.343 1.00 6.60 H new ATOM 0 HG LEU A 56 7.035 1.605 -3.450 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.506 -0.882 -3.378 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.198 -0.589 -3.847 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.810 -1.099 -2.187 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.275 0.714 -1.976 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.474 0.511 -0.677 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.085 2.139 -1.282 1.00 8.64 H new ATOM 904 N SER A 57 11.084 3.706 -2.074 1.00 8.92 N ATOM 905 CA SER A 57 12.416 4.206 -1.719 1.00 9.00 C ATOM 906 C SER A 57 12.379 5.616 -1.061 1.00 9.44 C ATOM 907 O SER A 57 13.230 5.888 -0.206 1.00 10.91 O ATOM 908 CB SER A 57 13.485 4.292 -2.883 1.00 10.32 C ATOM 909 OG SER A 57 13.174 5.344 -3.818 1.00 13.59 O ATOM 0 H SER A 57 10.939 3.645 -3.082 1.00 8.92 H new ATOM 0 HA SER A 57 12.738 3.430 -1.024 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.473 4.465 -2.457 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.527 3.338 -3.409 1.00 10.32 H new ATOM 0 HG SER A 57 13.856 5.369 -4.521 1.00 13.59 H new ATOM 915 N ASP A 58 11.361 6.460 -1.367 1.00 9.11 N ATOM 916 CA ASP A 58 11.250 7.793 -0.693 1.00 7.91 C ATOM 917 C ASP A 58 10.855 7.614 0.740 1.00 9.12 C ATOM 918 O ASP A 58 11.366 8.358 1.586 1.00 8.61 O ATOM 919 CB ASP A 58 10.124 8.580 -1.504 1.00 8.41 C ATOM 920 CG ASP A 58 9.943 9.989 -1.077 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.404 10.207 -0.004 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.333 10.880 -1.902 1.00 11.70 O ATOM 0 H ASP A 58 10.628 6.260 -2.048 1.00 9.11 H new ATOM 0 HA ASP A 58 12.194 8.337 -0.692 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.376 8.562 -2.564 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.176 8.053 -1.393 1.00 8.41 H new ATOM 927 N TYR A 59 9.907 6.678 1.079 1.00 7.97 N ATOM 928 CA TYR A 59 9.428 6.383 2.448 1.00 8.45 C ATOM 929 C TYR A 59 10.264 5.350 3.159 1.00 10.98 C ATOM 930 O TYR A 59 10.049 5.196 4.350 1.00 12.95 O ATOM 931 CB TYR A 59 7.994 5.870 2.385 1.00 7.94 C ATOM 932 CG TYR A 59 7.039 6.978 2.315 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.966 7.944 3.334 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.962 6.938 1.387 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.856 8.824 3.460 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.915 7.837 1.473 1.00 6.52 C ATOM 937 CZ TYR A 59 4.859 8.775 2.514 1.00 6.76 C ATOM 938 OH TYR A 59 3.847 9.774 2.422 1.00 7.63 O ATOM 0 H TYR A 59 9.450 6.098 0.375 1.00 7.97 H new ATOM 0 HA TYR A 59 9.499 7.315 3.008 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.873 5.226 1.514 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.784 5.260 3.264 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.778 8.020 4.043 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.962 6.195 0.604 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.797 9.519 4.285 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.131 7.817 0.730 1.00 6.52 H new ATOM 0 HH TYR A 59 4.206 10.633 2.729 1.00 7.63 H new ATOM 948 N ASN A 60 11.211 4.619 2.500 1.00 12.38 N ATOM 949 CA ASN A 60 12.079 3.629 3.087 1.00 13.94 C ATOM 950 C ASN A 60 11.266 2.366 3.479 1.00 14.16 C ATOM 951 O ASN A 60 11.423 1.701 4.485 1.00 14.26 O ATOM 952 CB ASN A 60 12.940 4.061 4.295 1.00 19.23 C ATOM 953 CG ASN A 60 14.092 3.078 4.605 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.810 2.645 3.702 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.205 2.700 5.913 1.00 24.09 N ATOM 0 H ASN A 60 11.374 4.732 1.499 1.00 12.38 H new ATOM 0 HA ASN A 60 12.799 3.435 2.292 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.357 5.049 4.101 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.302 4.151 5.174 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.915 2.022 6.188 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.579 3.096 6.614 1.00 24.09 H new ATOM 962 N ILE A 61 10.430 1.946 2.510 1.00 11.08 N ATOM 963 CA ILE A 61 9.724 0.644 2.469 1.00 11.78 C ATOM 964 C ILE A 61 10.614 -0.316 1.733 1.00 13.74 C ATOM 965 O ILE A 61 10.806 -0.323 0.522 1.00 14.60 O ATOM 966 CB ILE A 61 8.320 0.799 1.866 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.600 1.750 2.783 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.711 -0.607 1.798 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.280 2.280 2.162 1.00 11.42 C ATOM 0 H ILE A 61 10.217 2.527 1.699 1.00 11.08 H new ATOM 0 HA ILE A 61 9.543 0.246 3.468 1.00 11.78 H new ATOM 0 HB ILE A 61 8.279 1.206 0.856 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.380 1.247 3.725 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.253 2.591 3.016 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.708 -0.549 1.374 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.334 -1.243 1.170 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.657 -1.029 2.802 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.797 2.962 2.861 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.501 2.808 1.234 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.614 1.443 1.954 1.00 11.42 H new ATOM 981 N GLN A 62 11.346 -1.115 2.576 1.00 13.97 N ATOM 982 CA GLN A 62 12.325 -2.144 2.131 1.00 15.52 C ATOM 983 C GLN A 62 11.713 -3.506 2.075 1.00 13.94 C ATOM 984 O GLN A 62 10.654 -3.742 2.608 1.00 12.15 O ATOM 985 CB GLN A 62 13.531 -2.118 3.115 1.00 19.53 C ATOM 986 CG GLN A 62 14.410 -0.870 3.131 1.00 26.38 C ATOM 987 CD GLN A 62 15.436 -0.902 4.246 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.592 -1.123 3.946 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.115 -0.692 5.576 1.00 32.71 N ATOM 0 H GLN A 62 11.266 -1.055 3.591 1.00 13.97 H new ATOM 0 HA GLN A 62 12.657 -1.913 1.119 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.144 -2.268 4.123 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.168 -2.973 2.887 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.921 -0.776 2.173 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.781 0.013 3.245 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.149 -0.505 5.844 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.845 -0.724 6.288 1.00 32.71 H new ATOM 998 N LYS A 63 12.416 -4.440 1.396 1.00 11.73 N ATOM 999 CA LYS A 63 12.054 -5.859 1.406 1.00 11.97 C ATOM 1000 C LYS A 63 11.705 -6.433 2.759 1.00 10.41 C ATOM 1001 O LYS A 63 12.266 -5.982 3.778 1.00 9.59 O ATOM 1002 CB LYS A 63 13.238 -6.648 0.855 1.00 13.73 C ATOM 1003 CG LYS A 63 14.575 -6.512 1.557 1.00 16.98 C ATOM 1004 CD LYS A 63 15.694 -7.299 0.868 1.00 20.19 C ATOM 1005 CE LYS A 63 17.102 -7.021 1.376 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.057 -7.800 0.542 1.00 25.97 N ATOM 0 H LYS A 63 13.240 -4.226 0.834 1.00 11.73 H new ATOM 0 HA LYS A 63 11.149 -5.941 0.803 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.966 -7.703 0.858 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.377 -6.357 -0.186 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.852 -5.459 1.599 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.476 -6.857 2.586 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.489 -8.363 0.983 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.663 -7.082 -0.200 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.325 -5.956 1.315 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.192 -7.306 2.424 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 19.028 -7.625 0.871 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.841 -8.814 0.623 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.970 -7.506 -0.452 1.00 25.97 H new ATOM 1020 N GLU A 64 10.809 -7.414 2.884 1.00 10.04 N ATOM 1021 CA GLU A 64 10.327 -8.077 4.122 1.00 10.94 C ATOM 1022 C GLU A 64 9.658 -7.013 4.988 1.00 9.74 C ATOM 1023 O GLU A 64 9.777 -7.060 6.184 1.00 9.42 O ATOM 1024 CB GLU A 64 11.378 -9.029 4.747 1.00 18.31 C ATOM 1025 CG GLU A 64 11.928 -10.023 3.718 1.00 24.16 C ATOM 1026 CD GLU A 64 13.015 -10.940 4.209 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.804 -11.412 5.327 1.00 32.61 O ATOM 1028 OE2 GLU A 64 14.080 -11.137 3.550 1.00 31.72 O ATOM 0 H GLU A 64 10.357 -7.806 2.058 1.00 10.04 H new ATOM 0 HA GLU A 64 9.544 -8.811 3.932 1.00 10.94 H new ATOM 0 HB2 GLU A 64 12.199 -8.443 5.161 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.927 -9.575 5.575 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.102 -10.633 3.352 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.310 -9.461 2.866 1.00 24.16 H new ATOM 1035 N SER A 65 8.859 -6.069 4.437 1.00 6.85 N ATOM 1036 CA SER A 65 8.087 -5.076 5.171 1.00 6.90 C ATOM 1037 C SER A 65 6.624 -5.180 5.132 1.00 4.72 C ATOM 1038 O SER A 65 6.052 -5.599 4.105 1.00 3.91 O ATOM 1039 CB SER A 65 8.290 -3.579 4.739 1.00 7.28 C ATOM 1040 OG SER A 65 9.581 -3.072 4.947 1.00 10.56 O ATOM 0 H SER A 65 8.740 -5.987 3.427 1.00 6.85 H new ATOM 0 HA SER A 65 8.498 -5.319 6.151 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.045 -3.486 3.681 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.580 -2.959 5.286 1.00 7.28 H new ATOM 0 HG SER A 65 10.060 -3.036 4.093 1.00 10.56 H new ATOM 1046 N THR A 66 5.922 -4.782 6.202 1.00 4.48 N ATOM 1047 CA THR A 66 4.558 -5.071 6.340 1.00 3.80 C ATOM 1048 C THR A 66 3.782 -3.707 6.433 1.00 4.60 C ATOM 1049 O THR A 66 4.087 -2.950 7.359 1.00 5.33 O ATOM 1050 CB THR A 66 4.179 -5.902 7.592 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.883 -7.151 7.483 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.712 -6.221 7.645 1.00 3.40 C ATOM 0 H THR A 66 6.320 -4.251 6.977 1.00 4.48 H new ATOM 0 HA THR A 66 4.293 -5.677 5.474 1.00 3.80 H new ATOM 0 HB THR A 66 4.434 -5.329 8.484 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.674 -7.713 8.258 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.499 -6.804 8.541 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.139 -5.294 7.670 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.433 -6.796 6.762 1.00 3.40 H new ATOM 1060 N LEU A 67 2.882 -3.414 5.418 1.00 4.17 N ATOM 1061 CA LEU A 67 2.045 -2.252 5.329 1.00 3.85 C ATOM 1062 C LEU A 67 0.687 -2.491 5.986 1.00 3.80 C ATOM 1063 O LEU A 67 0.207 -3.586 6.166 1.00 5.54 O ATOM 1064 CB LEU A 67 1.760 -1.778 3.832 1.00 7.18 C ATOM 1065 CG LEU A 67 3.102 -1.701 2.985 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.875 -1.544 1.440 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.955 -0.430 3.344 1.00 11.66 C ATOM 0 H LEU A 67 2.751 -4.043 4.625 1.00 4.17 H new ATOM 0 HA LEU A 67 2.607 -1.475 5.847 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.066 -2.470 3.355 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.278 -0.800 3.843 1.00 7.18 H new ATOM 0 HG LEU A 67 3.592 -2.644 3.229 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.839 -1.499 0.933 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.309 -2.397 1.067 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.320 -0.627 1.245 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.863 -0.419 2.741 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.373 0.469 3.140 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.222 -0.457 4.401 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.099 -1.447 6.306 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.465 -1.548 6.801 1.00 4.17 C ATOM 1081 C HIS A 68 -2.283 -0.858 5.744 1.00 5.32 C ATOM 1082 O HIS A 68 -1.926 0.203 5.230 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.434 -0.852 8.198 1.00 5.57 C ATOM 1084 CG HIS A 68 -2.719 -1.172 8.997 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.380 -0.198 9.647 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.393 -2.342 9.244 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -4.432 -0.760 10.327 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.439 -2.080 10.178 1.00 16.30 N ATOM 0 H HIS A 68 0.219 -0.482 6.221 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.887 -2.542 6.952 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.560 -1.186 8.757 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.338 0.226 8.071 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.168 -3.302 8.804 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -5.156 -0.204 10.905 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -5.055 -2.756 10.630 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.410 -1.516 5.332 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.394 -1.052 4.373 1.00 3.97 C ATOM 1098 C LEU A 69 -5.617 -0.737 5.142 1.00 5.07 C ATOM 1099 O LEU A 69 -6.126 -1.507 5.952 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.545 -2.061 3.230 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.771 -1.941 2.268 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.681 -0.662 1.348 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.891 -3.178 1.339 1.00 9.96 C ATOM 0 H LEU A 69 -3.645 -2.438 5.699 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.099 -0.140 3.854 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.643 -2.005 2.621 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.570 -3.057 3.672 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.645 -1.868 2.916 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.554 -0.620 0.697 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.649 0.232 1.970 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.777 -0.713 0.741 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.754 -3.059 0.684 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.988 -3.269 0.735 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.015 -4.076 1.944 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.215 0.434 4.856 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.488 0.822 5.414 1.00 6.26 C ATOM 1117 C VAL A 70 -8.275 1.463 4.298 1.00 9.22 C ATOM 1118 O VAL A 70 -7.773 2.076 3.385 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.434 1.660 6.680 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.928 0.807 7.851 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.579 2.897 6.417 1.00 8.54 C ATOM 0 H VAL A 70 -5.813 1.129 4.227 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.989 -0.073 5.785 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.428 2.006 6.962 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.892 1.415 8.755 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.603 -0.035 8.006 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.929 0.434 7.625 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.533 3.506 7.320 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.572 2.590 6.135 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.021 3.479 5.608 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.657 1.350 4.392 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.543 1.818 3.315 1.00 16.06 C ATOM 1133 C LEU A 71 -11.300 3.037 3.780 1.00 18.09 C ATOM 1134 O LEU A 71 -11.559 3.180 4.990 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.531 0.669 2.884 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.902 -0.751 2.691 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.061 -1.705 2.095 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.661 -0.748 1.785 1.00 19.57 C ATOM 0 H LEU A 71 -10.143 0.946 5.192 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.945 2.090 2.445 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.318 0.595 3.634 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.009 0.961 1.949 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.543 -1.118 3.653 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.664 -2.709 1.944 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.895 -1.746 2.796 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.407 -1.305 1.142 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.275 -1.763 1.693 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.932 -0.372 0.798 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.895 -0.106 2.220 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.539 4.009 2.910 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.318 5.214 3.264 1.00 25.83 C ATOM 1152 C ARG A 72 -13.412 5.336 2.168 1.00 27.74 C ATOM 1153 O ARG A 72 -13.185 5.350 0.952 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.503 6.501 3.272 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.301 7.826 3.692 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.376 8.040 5.196 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.709 9.476 5.454 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.901 9.967 6.654 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.539 9.292 7.763 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.292 11.235 6.874 1.00 35.02 N ATOM 0 H ARG A 72 -11.207 3.997 1.946 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.704 5.098 4.277 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.663 6.373 3.955 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.085 6.651 2.277 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.820 8.690 3.234 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -13.313 7.774 3.290 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -13.134 7.391 5.634 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.426 7.781 5.664 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.791 10.105 4.655 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -12.103 8.374 7.681 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -12.701 9.700 8.684 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.453 11.863 6.087 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.428 11.569 7.828 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.656 5.487 2.633 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.790 5.476 1.755 1.00 30.76 C ATOM 1176 C LEU A 73 -15.701 6.679 0.761 1.00 32.18 C ATOM 1177 O LEU A 73 -15.416 7.775 1.187 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.154 5.354 2.573 1.00 30.53 C ATOM 1179 CG LEU A 73 -18.459 5.602 1.743 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.623 4.571 0.671 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -19.724 5.545 2.663 1.00 29.11 C ATOM 0 H LEU A 73 -14.885 5.618 3.618 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.780 4.582 1.131 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.207 4.358 3.012 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.128 6.065 3.398 1.00 30.53 H new ATOM 0 HG LEU A 73 -18.364 6.591 1.294 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -19.537 4.770 0.112 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.769 4.610 -0.005 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.682 3.581 1.124 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -20.618 5.720 2.064 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -19.788 4.563 3.133 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -19.648 6.312 3.434 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.943 6.458 -0.514 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.886 7.430 -1.564 1.00 35.33 C ATOM 1195 C ARG A 74 -17.202 7.761 -2.313 1.00 36.22 C ATOM 1196 O ARG A 74 -18.096 6.960 -2.334 1.00 36.70 O ATOM 1197 CB ARG A 74 -14.843 7.085 -2.670 1.00 36.91 C ATOM 1198 CG ARG A 74 -13.546 6.484 -2.128 1.00 38.62 C ATOM 1199 CD ARG A 74 -12.657 7.434 -1.333 1.00 39.75 C ATOM 1200 NE ARG A 74 -12.201 8.439 -2.314 1.00 41.13 N ATOM 1201 CZ ARG A 74 -11.624 9.601 -2.005 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.743 10.165 -0.821 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -10.882 10.241 -2.950 1.00 41.93 N ATOM 0 H ARG A 74 -16.200 5.533 -0.857 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.606 8.305 -0.978 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.292 6.383 -3.373 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.607 7.990 -3.229 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.799 5.635 -1.492 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -12.970 6.094 -2.967 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.208 7.901 -0.517 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -11.814 6.906 -0.887 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.338 8.229 -3.303 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.296 9.712 -0.093 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.283 11.055 -0.632 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -10.774 9.831 -3.878 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -10.434 11.131 -2.730 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.313 9.012 -2.879 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.500 9.431 -3.552 1.00 36.07 C ATOM 1219 C GLY A 75 -19.736 9.704 -2.724 1.00 36.16 C ATOM 1220 O GLY A 75 -20.780 10.004 -3.361 1.00 36.26 O ATOM 0 H GLY A 75 -16.572 9.713 -2.858 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.264 10.339 -4.107 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.754 8.666 -4.286 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.681 9.563 -1.426 1.00 36.05 N ATOM 1225 CA GLY A 76 -20.859 9.607 -0.587 1.00 36.19 C ATOM 1226 C GLY A 76 -20.809 10.761 0.426 1.00 36.20 C ATOM 1227 O GLY A 76 -21.345 11.899 0.203 1.00 0.00 O ATOM 1228 OXT GLY A 76 -20.280 10.537 1.594 1.00 0.00 O ATOM 0 H GLY A 76 -18.812 9.413 -0.913 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -21.745 9.714 -1.213 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -20.958 8.662 -0.053 1.00 36.19 H new TER 1232 GLY A 76