USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 492 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 NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0164 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 66:sc= 0.143 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0335 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -5.63! C(o=-5.6!,f=-8.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 124:sc= 1.37 USER MOD Single : A 46 SER OG : rot 178:sc= 0.439 USER MOD Single : A 47 GLN : amide:sc= -0.487 K(o=-0.49,f=-1.6) USER MOD Single : A 52 SER OG : rot 126:sc= -0.486 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -1.28 K(o=-1.3,f=-4.3!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0046 USER MOD Single : A 61 THR OG1 : rot -60:sc= -0.188 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 68 HIS : no HD1:sc= -0.193 K(o=-0.19,f=-1.7) USER MOD Single : A 69 LYS NZ :NH3+ -157:sc= -0.859 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.039 -42.077 23.001 1.00 0.00 N ATOM 2 CA GLY A 1 -15.837 -41.185 22.181 1.00 0.00 C ATOM 3 C GLY A 1 -14.989 -40.337 21.254 1.00 0.00 C ATOM 4 O GLY A 1 -13.936 -40.773 20.791 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.441 -43.035 22.964 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.063 -42.097 22.643 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.040 -41.739 23.984 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.541 -41.771 21.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.427 -40.534 22.826 1.00 0.00 H new ATOM 8 N SER A 2 -15.450 -39.120 20.980 1.00 0.00 N ATOM 9 CA SER A 2 -14.730 -38.210 20.098 1.00 0.00 C ATOM 10 C SER A 2 -14.277 -36.965 20.854 1.00 0.00 C ATOM 11 O SER A 2 -14.977 -36.474 21.739 1.00 0.00 O ATOM 12 CB SER A 2 -15.612 -37.809 18.914 1.00 0.00 C ATOM 13 OG SER A 2 -14.997 -36.794 18.141 1.00 0.00 O ATOM 0 H SER A 2 -16.319 -38.742 21.357 1.00 0.00 H new ATOM 0 HA SER A 2 -13.847 -38.728 19.725 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.805 -38.681 18.288 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.578 -37.458 19.278 1.00 0.00 H new ATOM 0 HG SER A 2 -15.580 -36.557 17.390 1.00 0.00 H new ATOM 19 N SER A 3 -13.100 -36.460 20.499 1.00 0.00 N ATOM 20 CA SER A 3 -12.550 -35.274 21.145 1.00 0.00 C ATOM 21 C SER A 3 -12.487 -34.103 20.170 1.00 0.00 C ATOM 22 O SER A 3 -11.503 -33.366 20.130 1.00 0.00 O ATOM 23 CB SER A 3 -11.154 -35.570 21.697 1.00 0.00 C ATOM 24 OG SER A 3 -10.317 -36.123 20.696 1.00 0.00 O ATOM 0 H SER A 3 -12.509 -36.854 19.767 1.00 0.00 H new ATOM 0 HA SER A 3 -13.209 -35.001 21.969 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.709 -34.652 22.081 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.230 -36.262 22.535 1.00 0.00 H new ATOM 0 HG SER A 3 -9.430 -36.302 21.073 1.00 0.00 H new ATOM 30 N GLY A 4 -13.546 -33.938 19.383 1.00 0.00 N ATOM 31 CA GLY A 4 -13.592 -32.856 18.417 1.00 0.00 C ATOM 32 C GLY A 4 -13.343 -33.332 17.000 1.00 0.00 C ATOM 33 O GLY A 4 -12.481 -34.179 16.765 1.00 0.00 O ATOM 0 H GLY A 4 -14.373 -34.535 19.397 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.566 -32.369 18.467 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.847 -32.106 18.681 1.00 0.00 H new ATOM 37 N SER A 5 -14.100 -32.789 16.053 1.00 0.00 N ATOM 38 CA SER A 5 -13.961 -33.167 14.651 1.00 0.00 C ATOM 39 C SER A 5 -13.705 -31.941 13.780 1.00 0.00 C ATOM 40 O SER A 5 -14.575 -31.084 13.625 1.00 0.00 O ATOM 41 CB SER A 5 -15.218 -33.895 14.171 1.00 0.00 C ATOM 42 OG SER A 5 -14.926 -34.752 13.081 1.00 0.00 O ATOM 0 H SER A 5 -14.817 -32.085 16.231 1.00 0.00 H new ATOM 0 HA SER A 5 -13.106 -33.837 14.564 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.641 -34.475 14.991 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.972 -33.167 13.873 1.00 0.00 H new ATOM 0 HG SER A 5 -15.745 -35.207 12.794 1.00 0.00 H new ATOM 48 N SER A 6 -12.505 -31.866 13.214 1.00 0.00 N ATOM 49 CA SER A 6 -12.131 -30.743 12.361 1.00 0.00 C ATOM 50 C SER A 6 -12.163 -31.145 10.890 1.00 0.00 C ATOM 51 O SER A 6 -11.477 -32.077 10.474 1.00 0.00 O ATOM 52 CB SER A 6 -10.737 -30.235 12.733 1.00 0.00 C ATOM 53 OG SER A 6 -10.756 -29.557 13.977 1.00 0.00 O ATOM 0 H SER A 6 -11.775 -32.569 13.330 1.00 0.00 H new ATOM 0 HA SER A 6 -12.855 -29.943 12.517 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.042 -31.074 12.783 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.372 -29.564 11.955 1.00 0.00 H new ATOM 0 HG SER A 6 -9.853 -29.244 14.193 1.00 0.00 H new ATOM 59 N GLY A 7 -12.967 -30.433 10.106 1.00 0.00 N ATOM 60 CA GLY A 7 -13.075 -30.729 8.689 1.00 0.00 C ATOM 61 C GLY A 7 -11.785 -30.461 7.941 1.00 0.00 C ATOM 62 O GLY A 7 -10.756 -31.077 8.220 1.00 0.00 O ATOM 0 H GLY A 7 -13.545 -29.657 10.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.356 -31.774 8.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.874 -30.128 8.255 1.00 0.00 H new ATOM 66 N THR A 8 -11.838 -29.538 6.985 1.00 0.00 N ATOM 67 CA THR A 8 -10.665 -29.191 6.192 1.00 0.00 C ATOM 68 C THR A 8 -9.637 -28.440 7.030 1.00 0.00 C ATOM 69 O THR A 8 -9.939 -27.970 8.126 1.00 0.00 O ATOM 70 CB THR A 8 -11.046 -28.329 4.973 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.718 -27.141 5.405 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.941 -29.106 4.020 1.00 0.00 C ATOM 0 H THR A 8 -12.681 -29.018 6.741 1.00 0.00 H new ATOM 0 HA THR A 8 -10.231 -30.128 5.844 1.00 0.00 H new ATOM 0 HB THR A 8 -10.131 -28.057 4.447 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.955 -26.597 4.625 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.197 -28.477 3.167 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.416 -29.995 3.671 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.853 -29.403 4.538 1.00 0.00 H new ATOM 80 N GLY A 9 -8.420 -28.329 6.506 1.00 0.00 N ATOM 81 CA GLY A 9 -7.366 -27.633 7.220 1.00 0.00 C ATOM 82 C GLY A 9 -7.517 -26.126 7.152 1.00 0.00 C ATOM 83 O GLY A 9 -7.710 -25.561 6.074 1.00 0.00 O ATOM 0 H GLY A 9 -8.146 -28.709 5.600 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.368 -27.949 8.263 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.400 -27.917 6.803 1.00 0.00 H new ATOM 87 N LEU A 10 -7.432 -25.472 8.306 1.00 0.00 N ATOM 88 CA LEU A 10 -7.563 -24.021 8.374 1.00 0.00 C ATOM 89 C LEU A 10 -6.197 -23.347 8.294 1.00 0.00 C ATOM 90 O LEU A 10 -5.349 -23.536 9.166 1.00 0.00 O ATOM 91 CB LEU A 10 -8.271 -23.613 9.667 1.00 0.00 C ATOM 92 CG LEU A 10 -9.665 -24.202 9.883 1.00 0.00 C ATOM 93 CD1 LEU A 10 -9.578 -25.510 10.654 1.00 0.00 C ATOM 94 CD2 LEU A 10 -10.557 -23.209 10.614 1.00 0.00 C ATOM 0 H LEU A 10 -7.273 -25.924 9.207 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.159 -23.694 7.522 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.642 -23.902 10.509 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.351 -22.526 9.687 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.107 -24.407 8.908 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.580 -25.915 10.798 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.976 -26.224 10.092 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.116 -25.330 11.625 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.545 -23.646 10.759 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.119 -22.972 11.584 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.646 -22.297 10.024 1.00 0.00 H new ATOM 106 N ARG A 11 -5.992 -22.558 7.244 1.00 0.00 N ATOM 107 CA ARG A 11 -4.730 -21.855 7.051 1.00 0.00 C ATOM 108 C ARG A 11 -4.814 -20.429 7.588 1.00 0.00 C ATOM 109 O ARG A 11 -5.892 -19.845 7.700 1.00 0.00 O ATOM 110 CB ARG A 11 -4.356 -21.832 5.568 1.00 0.00 C ATOM 111 CG ARG A 11 -3.793 -23.150 5.062 1.00 0.00 C ATOM 112 CD ARG A 11 -2.794 -22.933 3.936 1.00 0.00 C ATOM 113 NE ARG A 11 -2.484 -24.175 3.232 1.00 0.00 N ATOM 114 CZ ARG A 11 -1.676 -25.112 3.715 1.00 0.00 C ATOM 115 NH1 ARG A 11 -1.100 -24.949 4.898 1.00 0.00 N ATOM 116 NH2 ARG A 11 -1.444 -26.215 3.015 1.00 0.00 N ATOM 0 H ARG A 11 -6.684 -22.390 6.514 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.958 -22.388 7.605 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.239 -21.575 4.983 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.622 -21.044 5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.309 -23.679 5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.607 -23.784 4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.196 -22.207 3.230 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.876 -22.508 4.343 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.912 -24.331 2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.277 -24.103 5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.480 -25.670 5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.886 -26.344 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.823 -26.934 3.387 1.00 0.00 H new ATOM 130 N PRO A 12 -3.651 -19.854 7.928 1.00 0.00 N ATOM 131 CA PRO A 12 -3.567 -18.491 8.458 1.00 0.00 C ATOM 132 C PRO A 12 -3.891 -17.438 7.404 1.00 0.00 C ATOM 133 O PRO A 12 -3.916 -17.730 6.208 1.00 0.00 O ATOM 134 CB PRO A 12 -2.107 -18.372 8.901 1.00 0.00 C ATOM 135 CG PRO A 12 -1.373 -19.355 8.056 1.00 0.00 C ATOM 136 CD PRO A 12 -2.328 -20.492 7.821 1.00 0.00 C ATOM 0 HA PRO A 12 -4.285 -18.321 9.260 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.729 -17.361 8.751 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.995 -18.600 9.961 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.063 -18.905 7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.469 -19.702 8.556 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.179 -20.946 6.841 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.202 -21.282 8.561 1.00 0.00 H new ATOM 144 N SER A 13 -4.138 -16.212 7.855 1.00 0.00 N ATOM 145 CA SER A 13 -4.464 -15.116 6.950 1.00 0.00 C ATOM 146 C SER A 13 -3.335 -14.882 5.951 1.00 0.00 C ATOM 147 O SER A 13 -2.158 -14.982 6.294 1.00 0.00 O ATOM 148 CB SER A 13 -4.734 -13.835 7.742 1.00 0.00 C ATOM 149 OG SER A 13 -3.523 -13.237 8.172 1.00 0.00 O ATOM 0 H SER A 13 -4.119 -15.953 8.841 1.00 0.00 H new ATOM 0 HA SER A 13 -5.363 -15.389 6.398 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.291 -13.132 7.123 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.358 -14.063 8.606 1.00 0.00 H new ATOM 0 HG SER A 13 -3.722 -12.419 8.674 1.00 0.00 H new ATOM 155 N GLY A 14 -3.704 -14.569 4.712 1.00 0.00 N ATOM 156 CA GLY A 14 -2.711 -14.325 3.682 1.00 0.00 C ATOM 157 C GLY A 14 -3.014 -13.084 2.868 1.00 0.00 C ATOM 158 O GLY A 14 -2.110 -12.320 2.526 1.00 0.00 O ATOM 0 H GLY A 14 -4.672 -14.480 4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.730 -14.222 4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.661 -15.188 3.018 1.00 0.00 H new ATOM 162 N THR A 15 -4.289 -12.880 2.553 1.00 0.00 N ATOM 163 CA THR A 15 -4.708 -11.724 1.771 1.00 0.00 C ATOM 164 C THR A 15 -4.294 -10.423 2.448 1.00 0.00 C ATOM 165 O THR A 15 -3.946 -10.409 3.629 1.00 0.00 O ATOM 166 CB THR A 15 -6.234 -11.715 1.556 1.00 0.00 C ATOM 167 OG1 THR A 15 -6.907 -11.698 2.820 1.00 0.00 O ATOM 168 CG2 THR A 15 -6.675 -12.931 0.756 1.00 0.00 C ATOM 0 H THR A 15 -5.050 -13.501 2.828 1.00 0.00 H new ATOM 0 HA THR A 15 -4.212 -11.800 0.803 1.00 0.00 H new ATOM 0 HB THR A 15 -6.494 -10.818 0.995 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.876 -11.691 2.675 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.756 -12.903 0.617 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.184 -12.924 -0.217 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.402 -13.839 1.294 1.00 0.00 H new ATOM 176 N VAL A 16 -4.334 -9.329 1.693 1.00 0.00 N ATOM 177 CA VAL A 16 -3.965 -8.022 2.221 1.00 0.00 C ATOM 178 C VAL A 16 -4.393 -7.876 3.677 1.00 0.00 C ATOM 179 O VAL A 16 -5.418 -8.418 4.090 1.00 0.00 O ATOM 180 CB VAL A 16 -4.595 -6.884 1.395 1.00 0.00 C ATOM 181 CG1 VAL A 16 -4.156 -6.973 -0.058 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.111 -6.923 1.506 1.00 0.00 C ATOM 0 H VAL A 16 -4.618 -9.323 0.713 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.879 -7.950 2.156 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.248 -5.932 1.796 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.611 -6.161 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.071 -6.892 -0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.472 -7.929 -0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.540 -6.113 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.479 -7.878 1.131 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.403 -6.806 2.550 1.00 0.00 H new ATOM 192 N SER A 17 -3.601 -7.140 4.450 1.00 0.00 N ATOM 193 CA SER A 17 -3.896 -6.924 5.862 1.00 0.00 C ATOM 194 C SER A 17 -3.451 -5.534 6.304 1.00 0.00 C ATOM 195 O SER A 17 -2.259 -5.275 6.471 1.00 0.00 O ATOM 196 CB SER A 17 -3.207 -7.989 6.717 1.00 0.00 C ATOM 197 OG SER A 17 -3.829 -9.252 6.558 1.00 0.00 O ATOM 0 H SER A 17 -2.750 -6.683 4.122 1.00 0.00 H new ATOM 0 HA SER A 17 -4.975 -7.001 5.998 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.156 -8.060 6.437 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.239 -7.694 7.766 1.00 0.00 H new ATOM 0 HG SER A 17 -3.698 -9.568 5.640 1.00 0.00 H new ATOM 203 N CYS A 18 -4.418 -4.642 6.492 1.00 0.00 N ATOM 204 CA CYS A 18 -4.129 -3.277 6.914 1.00 0.00 C ATOM 205 C CYS A 18 -4.224 -3.146 8.432 1.00 0.00 C ATOM 206 O CYS A 18 -5.288 -3.311 9.029 1.00 0.00 O ATOM 207 CB CYS A 18 -5.095 -2.298 6.245 1.00 0.00 C ATOM 208 SG CYS A 18 -4.943 -0.582 6.836 1.00 0.00 S ATOM 0 H CYS A 18 -5.410 -4.841 6.359 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.111 -3.037 6.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.926 -2.316 5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.116 -2.640 6.413 1.00 0.00 H new ATOM 213 N PRO A 19 -3.086 -2.840 9.072 1.00 0.00 N ATOM 214 CA PRO A 19 -3.014 -2.678 10.527 1.00 0.00 C ATOM 215 C PRO A 19 -3.736 -1.424 11.007 1.00 0.00 C ATOM 216 O PRO A 19 -4.016 -1.274 12.197 1.00 0.00 O ATOM 217 CB PRO A 19 -1.512 -2.568 10.798 1.00 0.00 C ATOM 218 CG PRO A 19 -0.934 -2.053 9.525 1.00 0.00 C ATOM 219 CD PRO A 19 -1.780 -2.628 8.424 1.00 0.00 C ATOM 0 HA PRO A 19 -3.496 -3.502 11.053 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.308 -1.891 11.628 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.086 -3.535 11.064 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.951 -0.963 9.501 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.107 -2.358 9.417 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.857 -1.945 7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.364 -3.561 8.043 1.00 0.00 H new ATOM 227 N ILE A 20 -4.034 -0.525 10.075 1.00 0.00 N ATOM 228 CA ILE A 20 -4.724 0.716 10.403 1.00 0.00 C ATOM 229 C ILE A 20 -6.203 0.466 10.679 1.00 0.00 C ATOM 230 O ILE A 20 -6.696 0.735 11.775 1.00 0.00 O ATOM 231 CB ILE A 20 -4.592 1.751 9.271 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.136 1.859 8.816 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.113 3.106 9.728 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.194 2.313 9.909 1.00 0.00 C ATOM 0 H ILE A 20 -3.808 -0.633 9.086 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.251 1.112 11.302 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.193 1.420 8.424 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.807 0.889 8.444 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.075 2.558 7.982 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.013 3.827 8.917 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.163 3.017 10.007 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.537 3.446 10.589 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.179 2.367 9.515 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.498 3.297 10.266 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.225 1.602 10.735 1.00 0.00 H new ATOM 246 N CYS A 21 -6.906 -0.053 9.677 1.00 0.00 N ATOM 247 CA CYS A 21 -8.329 -0.341 9.811 1.00 0.00 C ATOM 248 C CYS A 21 -8.564 -1.834 10.021 1.00 0.00 C ATOM 249 O CYS A 21 -9.558 -2.238 10.624 1.00 0.00 O ATOM 250 CB CYS A 21 -9.086 0.135 8.569 1.00 0.00 C ATOM 251 SG CYS A 21 -8.663 -0.772 7.047 1.00 0.00 S ATOM 0 H CYS A 21 -6.513 -0.282 8.764 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.702 0.195 10.684 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.157 0.039 8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.882 1.195 8.416 1.00 0.00 H new ATOM 256 N MET A 22 -7.641 -2.649 9.519 1.00 0.00 N ATOM 257 CA MET A 22 -7.747 -4.097 9.653 1.00 0.00 C ATOM 258 C MET A 22 -9.167 -4.569 9.354 1.00 0.00 C ATOM 259 O MET A 22 -9.688 -5.462 10.022 1.00 0.00 O ATOM 260 CB MET A 22 -7.339 -4.532 11.062 1.00 0.00 C ATOM 261 CG MET A 22 -8.231 -3.963 12.155 1.00 0.00 C ATOM 262 SD MET A 22 -7.808 -4.590 13.792 1.00 0.00 S ATOM 263 CE MET A 22 -9.277 -4.146 14.715 1.00 0.00 C ATOM 0 H MET A 22 -6.812 -2.331 9.016 1.00 0.00 H new ATOM 0 HA MET A 22 -7.071 -4.554 8.930 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.359 -5.620 11.118 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.310 -4.222 11.246 1.00 0.00 H new ATOM 0 HG2 MET A 22 -8.151 -2.876 12.155 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.270 -4.206 11.934 1.00 0.00 H new ATOM 0 HE1 MET A 22 -9.168 -4.469 15.750 1.00 0.00 H new ATOM 0 HE2 MET A 22 -9.413 -3.065 14.684 1.00 0.00 H new ATOM 0 HE3 MET A 22 -10.146 -4.634 14.273 1.00 0.00 H new ATOM 273 N ASP A 23 -9.786 -3.963 8.347 1.00 0.00 N ATOM 274 CA ASP A 23 -11.146 -4.322 7.959 1.00 0.00 C ATOM 275 C ASP A 23 -11.176 -5.693 7.291 1.00 0.00 C ATOM 276 O ASP A 23 -11.748 -6.643 7.824 1.00 0.00 O ATOM 277 CB ASP A 23 -11.724 -3.268 7.015 1.00 0.00 C ATOM 278 CG ASP A 23 -10.679 -2.692 6.080 1.00 0.00 C ATOM 279 OD1 ASP A 23 -9.552 -3.228 6.047 1.00 0.00 O ATOM 280 OD2 ASP A 23 -10.988 -1.704 5.380 1.00 0.00 O ATOM 0 H ASP A 23 -9.369 -3.221 7.785 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.756 -4.364 8.861 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.527 -3.712 6.427 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.166 -2.463 7.602 1.00 0.00 H new ATOM 285 N GLY A 24 -10.556 -5.788 6.118 1.00 0.00 N ATOM 286 CA GLY A 24 -10.525 -7.046 5.395 1.00 0.00 C ATOM 287 C GLY A 24 -10.544 -6.851 3.892 1.00 0.00 C ATOM 288 O GLY A 24 -11.386 -6.124 3.364 1.00 0.00 O ATOM 0 H GLY A 24 -10.075 -5.016 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.629 -7.601 5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.381 -7.653 5.691 1.00 0.00 H new ATOM 292 N TYR A 25 -9.614 -7.501 3.201 1.00 0.00 N ATOM 293 CA TYR A 25 -9.525 -7.393 1.750 1.00 0.00 C ATOM 294 C TYR A 25 -10.906 -7.197 1.132 1.00 0.00 C ATOM 295 O TYR A 25 -11.131 -6.255 0.372 1.00 0.00 O ATOM 296 CB TYR A 25 -8.864 -8.642 1.164 1.00 0.00 C ATOM 297 CG TYR A 25 -8.899 -8.692 -0.347 1.00 0.00 C ATOM 298 CD1 TYR A 25 -8.485 -7.606 -1.108 1.00 0.00 C ATOM 299 CD2 TYR A 25 -9.345 -9.827 -1.014 1.00 0.00 C ATOM 300 CE1 TYR A 25 -8.515 -7.647 -2.488 1.00 0.00 C ATOM 301 CE2 TYR A 25 -9.377 -9.878 -2.394 1.00 0.00 C ATOM 302 CZ TYR A 25 -8.961 -8.785 -3.127 1.00 0.00 C ATOM 303 OH TYR A 25 -8.993 -8.832 -4.502 1.00 0.00 O ATOM 0 H TYR A 25 -8.911 -8.108 3.623 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.914 -6.522 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.827 -8.684 1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.362 -9.527 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.133 -6.714 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.672 -10.684 -0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.191 -6.793 -3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.726 -10.768 -2.897 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.332 -9.705 -4.792 1.00 0.00 H new ATOM 313 N SER A 26 -11.829 -8.094 1.465 1.00 0.00 N ATOM 314 CA SER A 26 -13.188 -8.023 0.942 1.00 0.00 C ATOM 315 C SER A 26 -13.859 -6.715 1.348 1.00 0.00 C ATOM 316 O SER A 26 -14.333 -5.959 0.500 1.00 0.00 O ATOM 317 CB SER A 26 -14.013 -9.210 1.444 1.00 0.00 C ATOM 318 OG SER A 26 -13.948 -9.315 2.855 1.00 0.00 O ATOM 0 H SER A 26 -11.660 -8.878 2.095 1.00 0.00 H new ATOM 0 HA SER A 26 -13.134 -8.061 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.051 -9.093 1.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.645 -10.130 0.990 1.00 0.00 H new ATOM 0 HG SER A 26 -14.484 -10.080 3.151 1.00 0.00 H new ATOM 324 N GLU A 27 -13.895 -6.455 2.651 1.00 0.00 N ATOM 325 CA GLU A 27 -14.509 -5.238 3.170 1.00 0.00 C ATOM 326 C GLU A 27 -14.023 -4.013 2.402 1.00 0.00 C ATOM 327 O GLU A 27 -14.810 -3.321 1.755 1.00 0.00 O ATOM 328 CB GLU A 27 -14.195 -5.077 4.659 1.00 0.00 C ATOM 329 CG GLU A 27 -14.760 -6.191 5.525 1.00 0.00 C ATOM 330 CD GLU A 27 -16.247 -6.400 5.309 1.00 0.00 C ATOM 331 OE1 GLU A 27 -17.005 -5.412 5.403 1.00 0.00 O ATOM 332 OE2 GLU A 27 -16.651 -7.552 5.046 1.00 0.00 O ATOM 0 H GLU A 27 -13.507 -7.070 3.366 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.588 -5.322 3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.114 -5.038 4.791 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.593 -4.123 5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.231 -7.119 5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.578 -5.958 6.574 1.00 0.00 H new ATOM 339 N ILE A 28 -12.723 -3.751 2.478 1.00 0.00 N ATOM 340 CA ILE A 28 -12.132 -2.611 1.789 1.00 0.00 C ATOM 341 C ILE A 28 -12.670 -2.487 0.368 1.00 0.00 C ATOM 342 O ILE A 28 -13.328 -1.505 0.025 1.00 0.00 O ATOM 343 CB ILE A 28 -10.596 -2.718 1.737 1.00 0.00 C ATOM 344 CG1 ILE A 28 -10.020 -2.799 3.152 1.00 0.00 C ATOM 345 CG2 ILE A 28 -10.008 -1.533 0.987 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.719 -3.566 3.232 1.00 0.00 C ATOM 0 H ILE A 28 -12.059 -4.313 3.010 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.407 -1.723 2.358 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.328 -3.630 1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.860 -1.789 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.752 -3.272 3.807 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.922 -1.623 0.959 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.397 -1.517 -0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.282 -0.608 1.495 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.369 -3.583 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.877 -4.587 2.886 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.972 -3.081 2.604 1.00 0.00 H new ATOM 358 N VAL A 29 -12.387 -3.492 -0.455 1.00 0.00 N ATOM 359 CA VAL A 29 -12.845 -3.498 -1.840 1.00 0.00 C ATOM 360 C VAL A 29 -14.360 -3.342 -1.918 1.00 0.00 C ATOM 361 O VAL A 29 -14.889 -2.819 -2.898 1.00 0.00 O ATOM 362 CB VAL A 29 -12.436 -4.796 -2.561 1.00 0.00 C ATOM 363 CG1 VAL A 29 -10.938 -5.027 -2.436 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.214 -5.980 -2.007 1.00 0.00 C ATOM 0 H VAL A 29 -11.843 -4.312 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.369 -2.651 -2.335 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.677 -4.695 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.668 -5.949 -2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.402 -4.190 -2.884 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.669 -5.108 -1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -12.913 -6.889 -2.528 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.006 -6.086 -0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.281 -5.815 -2.154 1.00 0.00 H new ATOM 374 N GLN A 30 -15.051 -3.799 -0.878 1.00 0.00 N ATOM 375 CA GLN A 30 -16.505 -3.711 -0.830 1.00 0.00 C ATOM 376 C GLN A 30 -16.955 -2.273 -0.593 1.00 0.00 C ATOM 377 O GLN A 30 -17.483 -1.945 0.469 1.00 0.00 O ATOM 378 CB GLN A 30 -17.057 -4.619 0.271 1.00 0.00 C ATOM 379 CG GLN A 30 -18.575 -4.697 0.291 1.00 0.00 C ATOM 380 CD GLN A 30 -19.100 -5.535 1.440 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.349 -5.025 2.532 1.00 0.00 O ATOM 382 NE2 GLN A 30 -19.272 -6.830 1.198 1.00 0.00 N ATOM 0 H GLN A 30 -14.627 -4.233 -0.058 1.00 0.00 H new ATOM 0 HA GLN A 30 -16.896 -4.041 -1.792 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.652 -5.622 0.140 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.707 -4.257 1.238 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.986 -3.690 0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.926 -5.118 -0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.053 -7.210 0.277 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.624 -7.444 1.933 1.00 0.00 H new ATOM 391 N ASN A 31 -16.743 -1.419 -1.589 1.00 0.00 N ATOM 392 CA ASN A 31 -17.126 -0.016 -1.487 1.00 0.00 C ATOM 393 C ASN A 31 -16.633 0.590 -0.177 1.00 0.00 C ATOM 394 O ASN A 31 -17.344 1.356 0.472 1.00 0.00 O ATOM 395 CB ASN A 31 -18.646 0.128 -1.589 1.00 0.00 C ATOM 396 CG ASN A 31 -19.380 -1.042 -0.964 1.00 0.00 C ATOM 397 OD1 ASN A 31 -19.385 -2.147 -1.506 1.00 0.00 O ATOM 398 ND2 ASN A 31 -20.006 -0.803 0.183 1.00 0.00 N ATOM 0 H ASN A 31 -16.308 -1.674 -2.476 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.660 0.522 -2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -18.955 1.051 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -18.931 0.214 -2.638 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -20.518 -1.551 0.650 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -19.975 0.129 0.596 1.00 0.00 H new ATOM 405 N GLY A 32 -15.409 0.239 0.207 1.00 0.00 N ATOM 406 CA GLY A 32 -14.841 0.757 1.438 1.00 0.00 C ATOM 407 C GLY A 32 -13.635 1.642 1.193 1.00 0.00 C ATOM 408 O GLY A 32 -13.628 2.812 1.576 1.00 0.00 O ATOM 0 H GLY A 32 -14.801 -0.394 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.601 1.325 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.552 -0.075 2.080 1.00 0.00 H new ATOM 412 N ARG A 33 -12.612 1.083 0.556 1.00 0.00 N ATOM 413 CA ARG A 33 -11.394 1.828 0.263 1.00 0.00 C ATOM 414 C ARG A 33 -10.581 1.135 -0.827 1.00 0.00 C ATOM 415 O ARG A 33 -10.952 0.063 -1.306 1.00 0.00 O ATOM 416 CB ARG A 33 -10.547 1.980 1.528 1.00 0.00 C ATOM 417 CG ARG A 33 -11.186 2.866 2.585 1.00 0.00 C ATOM 418 CD ARG A 33 -10.182 3.270 3.654 1.00 0.00 C ATOM 419 NE ARG A 33 -10.731 4.263 4.573 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.447 3.952 5.648 1.00 0.00 C ATOM 421 NH1 ARG A 33 -11.698 2.682 5.937 1.00 0.00 N ATOM 422 NH2 ARG A 33 -11.912 4.912 6.437 1.00 0.00 N ATOM 0 H ARG A 33 -12.602 0.116 0.233 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.680 2.817 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.365 0.993 1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.576 2.394 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.596 3.759 2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.020 2.338 3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.875 2.387 4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.288 3.672 3.178 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.555 5.249 4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.341 1.941 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.248 2.446 6.763 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.720 5.890 6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.462 4.672 7.262 1.00 0.00 H new ATOM 436 N LEU A 34 -9.471 1.755 -1.213 1.00 0.00 N ATOM 437 CA LEU A 34 -8.605 1.198 -2.246 1.00 0.00 C ATOM 438 C LEU A 34 -7.445 0.425 -1.627 1.00 0.00 C ATOM 439 O LEU A 34 -6.971 0.763 -0.542 1.00 0.00 O ATOM 440 CB LEU A 34 -8.067 2.314 -3.144 1.00 0.00 C ATOM 441 CG LEU A 34 -7.575 1.884 -4.527 1.00 0.00 C ATOM 442 CD1 LEU A 34 -7.698 3.032 -5.517 1.00 0.00 C ATOM 443 CD2 LEU A 34 -6.137 1.393 -4.452 1.00 0.00 C ATOM 0 H LEU A 34 -9.150 2.643 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.197 0.508 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.853 3.058 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.245 2.806 -2.625 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.200 1.062 -4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.343 2.708 -6.496 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.742 3.338 -5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.097 3.874 -5.174 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.803 1.091 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.498 2.195 -4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.078 0.541 -3.775 1.00 0.00 H new ATOM 455 N ILE A 35 -6.992 -0.612 -2.323 1.00 0.00 N ATOM 456 CA ILE A 35 -5.886 -1.430 -1.843 1.00 0.00 C ATOM 457 C ILE A 35 -4.555 -0.938 -2.401 1.00 0.00 C ATOM 458 O ILE A 35 -4.330 -0.961 -3.611 1.00 0.00 O ATOM 459 CB ILE A 35 -6.074 -2.910 -2.224 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.407 -3.433 -1.686 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.918 -3.745 -1.691 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.513 -3.380 -0.177 1.00 0.00 C ATOM 0 H ILE A 35 -7.374 -0.906 -3.222 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.876 -1.341 -0.757 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.085 -2.991 -3.311 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.219 -2.849 -2.120 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.544 -4.463 -2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.065 -4.789 -1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.982 -3.385 -2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.878 -3.660 -0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.484 -3.766 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.723 -3.987 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.409 -2.348 0.159 1.00 0.00 H new ATOM 474 N VAL A 36 -3.674 -0.493 -1.511 1.00 0.00 N ATOM 475 CA VAL A 36 -2.363 0.002 -1.914 1.00 0.00 C ATOM 476 C VAL A 36 -1.248 -0.860 -1.334 1.00 0.00 C ATOM 477 O VAL A 36 -1.464 -1.621 -0.391 1.00 0.00 O ATOM 478 CB VAL A 36 -2.153 1.461 -1.468 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.190 2.370 -2.110 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.204 1.568 0.048 1.00 0.00 C ATOM 0 H VAL A 36 -3.844 -0.465 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.327 -0.047 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.166 1.785 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.026 3.397 -1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.100 2.316 -3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.189 2.050 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.054 2.606 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.176 1.226 0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.419 0.949 0.483 1.00 0.00 H new ATOM 490 N SER A 37 -0.053 -0.736 -1.904 1.00 0.00 N ATOM 491 CA SER A 37 1.097 -1.506 -1.446 1.00 0.00 C ATOM 492 C SER A 37 2.311 -0.604 -1.248 1.00 0.00 C ATOM 493 O SER A 37 2.526 0.343 -2.005 1.00 0.00 O ATOM 494 CB SER A 37 1.427 -2.614 -2.448 1.00 0.00 C ATOM 495 OG SER A 37 2.154 -2.102 -3.552 1.00 0.00 O ATOM 0 H SER A 37 0.143 -0.109 -2.684 1.00 0.00 H new ATOM 0 HA SER A 37 0.843 -1.958 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.008 -3.393 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.505 -3.078 -2.799 1.00 0.00 H new ATOM 0 HG SER A 37 2.354 -2.829 -4.177 1.00 0.00 H new ATOM 501 N THR A 38 3.104 -0.906 -0.224 1.00 0.00 N ATOM 502 CA THR A 38 4.296 -0.123 0.075 1.00 0.00 C ATOM 503 C THR A 38 5.563 -0.934 -0.173 1.00 0.00 C ATOM 504 O THR A 38 5.505 -2.146 -0.376 1.00 0.00 O ATOM 505 CB THR A 38 4.294 0.369 1.534 1.00 0.00 C ATOM 506 OG1 THR A 38 4.069 -0.732 2.422 1.00 0.00 O ATOM 507 CG2 THR A 38 3.220 1.426 1.747 1.00 0.00 C ATOM 0 H THR A 38 2.942 -1.687 0.412 1.00 0.00 H new ATOM 0 HA THR A 38 4.283 0.739 -0.592 1.00 0.00 H new ATOM 0 HB THR A 38 5.266 0.813 1.746 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.802 -0.785 3.070 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.238 1.759 2.785 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.410 2.275 1.091 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.242 1.002 1.518 1.00 0.00 H new ATOM 515 N GLU A 39 6.707 -0.257 -0.156 1.00 0.00 N ATOM 516 CA GLU A 39 7.988 -0.916 -0.379 1.00 0.00 C ATOM 517 C GLU A 39 8.436 -1.673 0.868 1.00 0.00 C ATOM 518 O GLU A 39 8.812 -2.843 0.797 1.00 0.00 O ATOM 519 CB GLU A 39 9.052 0.109 -0.777 1.00 0.00 C ATOM 520 CG GLU A 39 9.213 1.239 0.226 1.00 0.00 C ATOM 521 CD GLU A 39 10.220 2.279 -0.225 1.00 0.00 C ATOM 522 OE1 GLU A 39 11.382 1.904 -0.487 1.00 0.00 O ATOM 523 OE2 GLU A 39 9.847 3.468 -0.315 1.00 0.00 O ATOM 0 H GLU A 39 6.772 0.747 0.010 1.00 0.00 H new ATOM 0 HA GLU A 39 7.862 -1.632 -1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.009 -0.400 -0.895 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.793 0.531 -1.748 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.247 1.719 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.527 0.827 1.185 1.00 0.00 H new ATOM 530 N CYS A 40 8.393 -0.995 2.011 1.00 0.00 N ATOM 531 CA CYS A 40 8.795 -1.601 3.275 1.00 0.00 C ATOM 532 C CYS A 40 8.353 -3.060 3.343 1.00 0.00 C ATOM 533 O CYS A 40 9.098 -3.924 3.803 1.00 0.00 O ATOM 534 CB CYS A 40 8.201 -0.821 4.449 1.00 0.00 C ATOM 535 SG CYS A 40 6.382 -0.874 4.534 1.00 0.00 S ATOM 0 H CYS A 40 8.084 -0.026 2.087 1.00 0.00 H new ATOM 0 HA CYS A 40 9.883 -1.566 3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.609 -1.218 5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.520 0.219 4.379 1.00 0.00 H new ATOM 540 N GLY A 41 7.134 -3.326 2.882 1.00 0.00 N ATOM 541 CA GLY A 41 6.614 -4.681 2.900 1.00 0.00 C ATOM 542 C GLY A 41 5.342 -4.802 3.715 1.00 0.00 C ATOM 543 O GLY A 41 5.143 -5.788 4.426 1.00 0.00 O ATOM 0 H GLY A 41 6.498 -2.628 2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.419 -5.006 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.370 -5.352 3.309 1.00 0.00 H new ATOM 547 N HIS A 42 4.478 -3.797 3.614 1.00 0.00 N ATOM 548 CA HIS A 42 3.218 -3.795 4.349 1.00 0.00 C ATOM 549 C HIS A 42 2.061 -3.387 3.442 1.00 0.00 C ATOM 550 O HIS A 42 2.266 -2.773 2.395 1.00 0.00 O ATOM 551 CB HIS A 42 3.302 -2.847 5.545 1.00 0.00 C ATOM 552 CG HIS A 42 4.118 -3.386 6.680 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.063 -2.638 7.350 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.124 -4.607 7.264 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.617 -3.376 8.295 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.064 -4.575 8.264 1.00 0.00 N ATOM 0 H HIS A 42 4.627 -2.974 3.031 1.00 0.00 H new ATOM 0 HA HIS A 42 3.035 -4.807 4.710 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.731 -1.900 5.218 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.294 -2.635 5.902 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.505 -5.449 6.994 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.390 -3.054 8.977 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.298 -5.351 8.883 1.00 0.00 H new ATOM 564 N VAL A 43 0.844 -3.733 3.851 1.00 0.00 N ATOM 565 CA VAL A 43 -0.346 -3.403 3.076 1.00 0.00 C ATOM 566 C VAL A 43 -1.219 -2.394 3.813 1.00 0.00 C ATOM 567 O VAL A 43 -1.343 -2.442 5.037 1.00 0.00 O ATOM 568 CB VAL A 43 -1.181 -4.659 2.766 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.437 -4.288 1.992 1.00 0.00 C ATOM 570 CG2 VAL A 43 -0.350 -5.674 1.995 1.00 0.00 C ATOM 0 H VAL A 43 0.657 -4.242 4.715 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.002 -2.965 2.139 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.485 -5.114 3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.014 -5.188 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.040 -3.600 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.158 -3.809 1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.956 -6.555 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.014 -5.232 1.057 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.516 -5.963 2.591 1.00 0.00 H new ATOM 580 N PHE A 44 -1.824 -1.481 3.060 1.00 0.00 N ATOM 581 CA PHE A 44 -2.687 -0.460 3.642 1.00 0.00 C ATOM 582 C PHE A 44 -3.793 -0.063 2.669 1.00 0.00 C ATOM 583 O PHE A 44 -3.930 -0.649 1.594 1.00 0.00 O ATOM 584 CB PHE A 44 -1.866 0.772 4.029 1.00 0.00 C ATOM 585 CG PHE A 44 -0.709 0.461 4.935 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.869 0.466 6.311 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.538 0.163 4.410 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.194 0.181 7.147 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.605 -0.124 5.242 1.00 0.00 C ATOM 590 CZ PHE A 44 1.432 -0.115 6.612 1.00 0.00 C ATOM 0 H PHE A 44 -1.732 -1.428 2.046 1.00 0.00 H new ATOM 0 HA PHE A 44 -3.148 -0.877 4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.490 1.247 3.123 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.518 1.494 4.521 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.835 0.695 6.735 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.678 0.155 3.339 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.056 0.190 8.218 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.572 -0.355 4.821 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.263 -0.339 7.264 1.00 0.00 H new ATOM 600 N CYS A 45 -4.580 0.937 3.053 1.00 0.00 N ATOM 601 CA CYS A 45 -5.675 1.413 2.216 1.00 0.00 C ATOM 602 C CYS A 45 -5.438 2.857 1.781 1.00 0.00 C ATOM 603 O CYS A 45 -4.830 3.643 2.506 1.00 0.00 O ATOM 604 CB CYS A 45 -7.003 1.307 2.969 1.00 0.00 C ATOM 605 SG CYS A 45 -7.259 -0.292 3.802 1.00 0.00 S ATOM 0 H CYS A 45 -4.480 1.433 3.938 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.719 0.786 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.052 2.103 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.821 1.474 2.268 1.00 0.00 H new ATOM 610 N SER A 46 -5.925 3.197 0.591 1.00 0.00 N ATOM 611 CA SER A 46 -5.764 4.544 0.057 1.00 0.00 C ATOM 612 C SER A 46 -5.903 5.587 1.162 1.00 0.00 C ATOM 613 O SER A 46 -5.026 6.430 1.348 1.00 0.00 O ATOM 614 CB SER A 46 -6.796 4.807 -1.041 1.00 0.00 C ATOM 615 OG SER A 46 -8.002 4.108 -0.785 1.00 0.00 O ATOM 0 H SER A 46 -6.434 2.558 -0.021 1.00 0.00 H new ATOM 0 HA SER A 46 -4.764 4.622 -0.369 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.998 5.876 -1.106 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.392 4.500 -2.006 1.00 0.00 H new ATOM 0 HG SER A 46 -8.657 4.319 -1.483 1.00 0.00 H new ATOM 621 N GLN A 47 -7.012 5.522 1.892 1.00 0.00 N ATOM 622 CA GLN A 47 -7.267 6.461 2.978 1.00 0.00 C ATOM 623 C GLN A 47 -6.261 6.272 4.108 1.00 0.00 C ATOM 624 O GLN A 47 -5.524 7.195 4.458 1.00 0.00 O ATOM 625 CB GLN A 47 -8.690 6.283 3.510 1.00 0.00 C ATOM 626 CG GLN A 47 -9.266 7.541 4.141 1.00 0.00 C ATOM 627 CD GLN A 47 -9.473 8.656 3.135 1.00 0.00 C ATOM 628 OE1 GLN A 47 -8.527 9.345 2.751 1.00 0.00 O ATOM 629 NE2 GLN A 47 -10.714 8.840 2.701 1.00 0.00 N ATOM 0 H GLN A 47 -7.748 4.830 1.751 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.158 7.472 2.585 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.338 5.968 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.695 5.481 4.248 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.218 7.302 4.614 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.597 7.887 4.929 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.468 8.246 3.046 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.913 9.575 2.023 1.00 0.00 H new ATOM 638 N CYS A 48 -6.236 5.072 4.677 1.00 0.00 N ATOM 639 CA CYS A 48 -5.322 4.761 5.769 1.00 0.00 C ATOM 640 C CYS A 48 -3.927 5.311 5.483 1.00 0.00 C ATOM 641 O CYS A 48 -3.465 6.239 6.149 1.00 0.00 O ATOM 642 CB CYS A 48 -5.250 3.249 5.988 1.00 0.00 C ATOM 643 SG CYS A 48 -6.868 2.462 6.277 1.00 0.00 S ATOM 0 H CYS A 48 -6.839 4.298 4.399 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.703 5.234 6.674 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.784 2.788 5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.602 3.047 6.841 1.00 0.00 H new ATOM 648 N LEU A 49 -3.262 4.733 4.490 1.00 0.00 N ATOM 649 CA LEU A 49 -1.920 5.165 4.115 1.00 0.00 C ATOM 650 C LEU A 49 -1.863 6.680 3.943 1.00 0.00 C ATOM 651 O LEU A 49 -1.045 7.355 4.568 1.00 0.00 O ATOM 652 CB LEU A 49 -1.484 4.477 2.820 1.00 0.00 C ATOM 653 CG LEU A 49 0.001 4.579 2.472 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.833 3.741 3.431 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.243 4.145 1.034 1.00 0.00 C ATOM 0 H LEU A 49 -3.630 3.964 3.930 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.238 4.883 4.917 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.749 3.422 2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.059 4.900 1.996 1.00 0.00 H new ATOM 0 HG LEU A 49 0.307 5.620 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.887 3.826 3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.684 4.098 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.525 2.698 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.306 4.224 0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.080 3.112 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.323 4.788 0.360 1.00 0.00 H new ATOM 667 N ARG A 50 -2.739 7.207 3.094 1.00 0.00 N ATOM 668 CA ARG A 50 -2.789 8.642 2.841 1.00 0.00 C ATOM 669 C ARG A 50 -2.773 9.426 4.151 1.00 0.00 C ATOM 670 O ARG A 50 -2.100 10.450 4.265 1.00 0.00 O ATOM 671 CB ARG A 50 -4.042 8.996 2.038 1.00 0.00 C ATOM 672 CG ARG A 50 -4.144 10.472 1.688 1.00 0.00 C ATOM 673 CD ARG A 50 -5.576 10.871 1.369 1.00 0.00 C ATOM 674 NE ARG A 50 -5.640 12.100 0.583 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.514 12.135 -0.739 1.00 0.00 C ATOM 676 NH1 ARG A 50 -5.320 11.013 -1.419 1.00 0.00 N ATOM 677 NH2 ARG A 50 -5.583 13.293 -1.384 1.00 0.00 N ATOM 0 H ARG A 50 -3.424 6.662 2.570 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.906 8.915 2.263 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.051 8.412 1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.924 8.705 2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.775 11.071 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.505 10.689 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.063 10.065 0.821 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.130 11.006 2.298 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.790 12.980 1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.267 10.121 -0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.224 11.042 -2.434 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.733 14.158 -0.865 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.486 13.318 -2.399 1.00 0.00 H new ATOM 691 N ASP A 51 -3.520 8.937 5.135 1.00 0.00 N ATOM 692 CA ASP A 51 -3.592 9.591 6.437 1.00 0.00 C ATOM 693 C ASP A 51 -2.282 9.426 7.201 1.00 0.00 C ATOM 694 O ASP A 51 -1.827 10.347 7.879 1.00 0.00 O ATOM 695 CB ASP A 51 -4.750 9.019 7.255 1.00 0.00 C ATOM 696 CG ASP A 51 -5.138 9.916 8.415 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.384 11.117 8.179 1.00 0.00 O ATOM 698 OD2 ASP A 51 -5.194 9.417 9.558 1.00 0.00 O ATOM 0 H ASP A 51 -4.084 8.091 5.056 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.764 10.655 6.273 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.614 8.876 6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.471 8.037 7.636 1.00 0.00 H new ATOM 703 N SER A 52 -1.681 8.246 7.087 1.00 0.00 N ATOM 704 CA SER A 52 -0.426 7.957 7.771 1.00 0.00 C ATOM 705 C SER A 52 0.713 8.788 7.188 1.00 0.00 C ATOM 706 O SER A 52 1.607 9.231 7.911 1.00 0.00 O ATOM 707 CB SER A 52 -0.093 6.468 7.665 1.00 0.00 C ATOM 708 OG SER A 52 -0.834 5.711 8.606 1.00 0.00 O ATOM 0 H SER A 52 -2.043 7.474 6.527 1.00 0.00 H new ATOM 0 HA SER A 52 -0.544 8.220 8.822 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.311 6.114 6.657 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.974 6.318 7.832 1.00 0.00 H new ATOM 0 HG SER A 52 -1.318 4.996 8.142 1.00 0.00 H new ATOM 714 N LEU A 53 0.675 8.995 5.876 1.00 0.00 N ATOM 715 CA LEU A 53 1.704 9.772 5.194 1.00 0.00 C ATOM 716 C LEU A 53 1.930 11.109 5.893 1.00 0.00 C ATOM 717 O LEU A 53 3.067 11.497 6.162 1.00 0.00 O ATOM 718 CB LEU A 53 1.309 10.007 3.735 1.00 0.00 C ATOM 719 CG LEU A 53 2.461 10.087 2.733 1.00 0.00 C ATOM 720 CD1 LEU A 53 3.089 8.716 2.530 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.976 10.655 1.407 1.00 0.00 C ATOM 0 H LEU A 53 -0.057 8.636 5.264 1.00 0.00 H new ATOM 0 HA LEU A 53 2.634 9.205 5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.641 9.203 3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.739 10.935 3.678 1.00 0.00 H new ATOM 0 HG LEU A 53 3.221 10.756 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.907 8.793 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.473 8.347 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.337 8.024 2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.809 10.705 0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.196 10.012 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.575 11.656 1.565 1.00 0.00 H new ATOM 733 N LYS A 54 0.839 11.808 6.188 1.00 0.00 N ATOM 734 CA LYS A 54 0.916 13.100 6.860 1.00 0.00 C ATOM 735 C LYS A 54 1.142 12.922 8.358 1.00 0.00 C ATOM 736 O LYS A 54 1.966 13.611 8.957 1.00 0.00 O ATOM 737 CB LYS A 54 -0.365 13.901 6.618 1.00 0.00 C ATOM 738 CG LYS A 54 -1.624 13.190 7.083 1.00 0.00 C ATOM 739 CD LYS A 54 -2.877 13.902 6.601 1.00 0.00 C ATOM 740 CE LYS A 54 -3.276 13.445 5.206 1.00 0.00 C ATOM 741 NZ LYS A 54 -4.437 14.215 4.681 1.00 0.00 N ATOM 0 H LYS A 54 -0.110 11.501 5.972 1.00 0.00 H new ATOM 0 HA LYS A 54 1.763 13.647 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.287 14.859 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.452 14.118 5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.622 12.165 6.713 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.631 13.136 8.172 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.695 13.711 7.295 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.706 14.979 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.429 13.560 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.524 12.384 5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.678 13.874 3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.253 14.085 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.192 15.225 4.635 1.00 0.00 H new ATOM 755 N ASN A 55 0.404 11.992 8.956 1.00 0.00 N ATOM 756 CA ASN A 55 0.525 11.723 10.385 1.00 0.00 C ATOM 757 C ASN A 55 1.938 11.266 10.734 1.00 0.00 C ATOM 758 O ASN A 55 2.673 11.965 11.430 1.00 0.00 O ATOM 759 CB ASN A 55 -0.488 10.659 10.812 1.00 0.00 C ATOM 760 CG ASN A 55 -1.904 11.198 10.866 1.00 0.00 C ATOM 761 OD1 ASN A 55 -2.412 11.740 9.884 1.00 0.00 O ATOM 762 ND2 ASN A 55 -2.550 11.051 12.017 1.00 0.00 N ATOM 0 H ASN A 55 -0.283 11.413 8.474 1.00 0.00 H new ATOM 0 HA ASN A 55 0.318 12.648 10.923 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.447 9.822 10.115 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.212 10.271 11.793 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.506 11.394 12.113 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.090 10.595 12.805 1.00 0.00 H new ATOM 769 N ALA A 56 2.310 10.087 10.246 1.00 0.00 N ATOM 770 CA ALA A 56 3.635 9.537 10.505 1.00 0.00 C ATOM 771 C ALA A 56 4.497 9.568 9.247 1.00 0.00 C ATOM 772 O ALA A 56 4.233 8.848 8.285 1.00 0.00 O ATOM 773 CB ALA A 56 3.523 8.116 11.036 1.00 0.00 C ATOM 0 H ALA A 56 1.713 9.495 9.669 1.00 0.00 H new ATOM 0 HA ALA A 56 4.118 10.157 11.260 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.520 7.718 11.225 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.952 8.118 11.964 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.017 7.491 10.300 1.00 0.00 H new ATOM 779 N ASN A 57 5.529 10.406 9.262 1.00 0.00 N ATOM 780 CA ASN A 57 6.429 10.531 8.122 1.00 0.00 C ATOM 781 C ASN A 57 6.786 9.159 7.558 1.00 0.00 C ATOM 782 O ASN A 57 6.774 8.952 6.344 1.00 0.00 O ATOM 783 CB ASN A 57 7.703 11.274 8.530 1.00 0.00 C ATOM 784 CG ASN A 57 7.466 12.757 8.737 1.00 0.00 C ATOM 785 OD1 ASN A 57 7.308 13.220 9.867 1.00 0.00 O ATOM 786 ND2 ASN A 57 7.439 13.510 7.643 1.00 0.00 N ATOM 0 H ASN A 57 5.762 11.008 10.051 1.00 0.00 H new ATOM 0 HA ASN A 57 5.916 11.101 7.347 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.095 10.840 9.450 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.464 11.134 7.762 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.282 14.515 7.719 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.575 13.083 6.727 1.00 0.00 H new ATOM 793 N THR A 58 7.101 8.223 8.447 1.00 0.00 N ATOM 794 CA THR A 58 7.462 6.871 8.039 1.00 0.00 C ATOM 795 C THR A 58 6.263 5.933 8.124 1.00 0.00 C ATOM 796 O THR A 58 5.179 6.332 8.552 1.00 0.00 O ATOM 797 CB THR A 58 8.603 6.308 8.907 1.00 0.00 C ATOM 798 OG1 THR A 58 8.339 6.565 10.291 1.00 0.00 O ATOM 799 CG2 THR A 58 9.936 6.927 8.517 1.00 0.00 C ATOM 0 H THR A 58 7.113 8.376 9.455 1.00 0.00 H new ATOM 0 HA THR A 58 7.799 6.932 7.004 1.00 0.00 H new ATOM 0 HB THR A 58 8.658 5.232 8.742 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.068 6.202 10.836 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.726 6.514 9.144 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.148 6.704 7.471 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.890 8.007 8.656 1.00 0.00 H new ATOM 807 N CYS A 59 6.464 4.685 7.715 1.00 0.00 N ATOM 808 CA CYS A 59 5.400 3.689 7.745 1.00 0.00 C ATOM 809 C CYS A 59 4.808 3.567 9.146 1.00 0.00 C ATOM 810 O CYS A 59 5.524 3.502 10.145 1.00 0.00 O ATOM 811 CB CYS A 59 5.932 2.331 7.284 1.00 0.00 C ATOM 812 SG CYS A 59 4.647 1.051 7.106 1.00 0.00 S ATOM 0 H CYS A 59 7.355 4.339 7.359 1.00 0.00 H new ATOM 0 HA CYS A 59 4.613 4.014 7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.439 2.457 6.328 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.679 1.984 7.998 1.00 0.00 H new ATOM 817 N PRO A 60 3.470 3.536 9.222 1.00 0.00 N ATOM 818 CA PRO A 60 2.751 3.421 10.495 1.00 0.00 C ATOM 819 C PRO A 60 2.918 2.046 11.132 1.00 0.00 C ATOM 820 O PRO A 60 2.335 1.760 12.178 1.00 0.00 O ATOM 821 CB PRO A 60 1.291 3.655 10.100 1.00 0.00 C ATOM 822 CG PRO A 60 1.218 3.259 8.666 1.00 0.00 C ATOM 823 CD PRO A 60 2.554 3.610 8.071 1.00 0.00 C ATOM 0 HA PRO A 60 3.123 4.125 11.239 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.615 3.057 10.711 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.006 4.698 10.238 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.014 2.193 8.565 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.413 3.787 8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.840 2.911 7.285 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.547 4.605 7.626 1.00 0.00 H new ATOM 831 N THR A 61 3.717 1.196 10.495 1.00 0.00 N ATOM 832 CA THR A 61 3.960 -0.150 10.999 1.00 0.00 C ATOM 833 C THR A 61 5.422 -0.337 11.386 1.00 0.00 C ATOM 834 O THR A 61 5.753 -0.454 12.566 1.00 0.00 O ATOM 835 CB THR A 61 3.575 -1.218 9.957 1.00 0.00 C ATOM 836 OG1 THR A 61 2.264 -0.953 9.446 1.00 0.00 O ATOM 837 CG2 THR A 61 3.615 -2.610 10.570 1.00 0.00 C ATOM 0 H THR A 61 4.207 1.416 9.628 1.00 0.00 H new ATOM 0 HA THR A 61 3.335 -0.274 11.883 1.00 0.00 H new ATOM 0 HB THR A 61 4.297 -1.177 9.142 1.00 0.00 H new ATOM 0 HG1 THR A 61 1.616 -0.974 10.181 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.340 -3.348 9.816 1.00 0.00 H new ATOM 0 HG22 THR A 61 4.622 -2.819 10.932 1.00 0.00 H new ATOM 0 HG23 THR A 61 2.912 -2.662 11.402 1.00 0.00 H new ATOM 845 N CYS A 62 6.295 -0.364 10.384 1.00 0.00 N ATOM 846 CA CYS A 62 7.724 -0.537 10.619 1.00 0.00 C ATOM 847 C CYS A 62 8.377 0.789 11.000 1.00 0.00 C ATOM 848 O CYS A 62 9.369 0.818 11.728 1.00 0.00 O ATOM 849 CB CYS A 62 8.401 -1.112 9.374 1.00 0.00 C ATOM 850 SG CYS A 62 7.914 -0.297 7.819 1.00 0.00 S ATOM 0 H CYS A 62 6.038 -0.268 9.402 1.00 0.00 H new ATOM 0 HA CYS A 62 7.849 -1.235 11.447 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.482 -1.031 9.491 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.167 -2.174 9.304 1.00 0.00 H new ATOM 855 N ARG A 63 7.812 1.885 10.503 1.00 0.00 N ATOM 856 CA ARG A 63 8.339 3.213 10.790 1.00 0.00 C ATOM 857 C ARG A 63 9.704 3.410 10.136 1.00 0.00 C ATOM 858 O ARG A 63 10.640 3.902 10.765 1.00 0.00 O ATOM 859 CB ARG A 63 8.450 3.426 12.300 1.00 0.00 C ATOM 860 CG ARG A 63 7.167 3.117 13.055 1.00 0.00 C ATOM 861 CD ARG A 63 7.038 3.968 14.308 1.00 0.00 C ATOM 862 NE ARG A 63 7.683 3.346 15.461 1.00 0.00 N ATOM 863 CZ ARG A 63 7.089 2.449 16.240 1.00 0.00 C ATOM 864 NH1 ARG A 63 5.843 2.071 15.991 1.00 0.00 N ATOM 865 NH2 ARG A 63 7.742 1.927 17.271 1.00 0.00 N ATOM 0 H ARG A 63 6.989 1.879 9.900 1.00 0.00 H new ATOM 0 HA ARG A 63 7.648 3.947 10.376 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.251 2.797 12.689 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.735 4.460 12.492 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.310 3.293 12.405 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.149 2.062 13.327 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.482 4.947 14.129 1.00 0.00 H new ATOM 0 HD3 ARG A 63 5.983 4.132 14.528 1.00 0.00 H new ATOM 0 HE ARG A 63 8.642 3.615 15.680 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.338 2.469 15.199 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.390 1.382 16.591 1.00 0.00 H new ATOM 0 HH21 ARG A 63 8.701 2.215 17.466 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.285 1.238 17.868 1.00 0.00 H new ATOM 879 N LYS A 64 9.809 3.020 8.870 1.00 0.00 N ATOM 880 CA LYS A 64 11.058 3.153 8.130 1.00 0.00 C ATOM 881 C LYS A 64 10.898 4.122 6.963 1.00 0.00 C ATOM 882 O LYS A 64 9.888 4.103 6.260 1.00 0.00 O ATOM 883 CB LYS A 64 11.517 1.787 7.613 1.00 0.00 C ATOM 884 CG LYS A 64 12.776 1.849 6.766 1.00 0.00 C ATOM 885 CD LYS A 64 13.066 0.515 6.100 1.00 0.00 C ATOM 886 CE LYS A 64 13.647 -0.487 7.087 1.00 0.00 C ATOM 887 NZ LYS A 64 13.823 -1.832 6.473 1.00 0.00 N ATOM 0 H LYS A 64 9.044 2.609 8.335 1.00 0.00 H new ATOM 0 HA LYS A 64 11.813 3.550 8.809 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.693 1.127 8.462 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.715 1.342 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.665 2.621 6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.622 2.136 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.148 0.114 5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.764 0.663 5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.609 -0.124 7.449 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.990 -0.566 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.221 -2.486 7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.901 -2.190 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.470 -1.761 5.662 1.00 0.00 H new ATOM 901 N LYS A 65 11.902 4.969 6.762 1.00 0.00 N ATOM 902 CA LYS A 65 11.875 5.945 5.679 1.00 0.00 C ATOM 903 C LYS A 65 11.213 5.360 4.435 1.00 0.00 C ATOM 904 O LYS A 65 11.804 4.535 3.737 1.00 0.00 O ATOM 905 CB LYS A 65 13.296 6.406 5.344 1.00 0.00 C ATOM 906 CG LYS A 65 13.344 7.672 4.507 1.00 0.00 C ATOM 907 CD LYS A 65 14.591 8.488 4.800 1.00 0.00 C ATOM 908 CE LYS A 65 14.350 9.493 5.917 1.00 0.00 C ATOM 909 NZ LYS A 65 15.555 10.326 6.182 1.00 0.00 N ATOM 0 H LYS A 65 12.745 4.999 7.335 1.00 0.00 H new ATOM 0 HA LYS A 65 11.290 6.803 6.011 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.843 6.573 6.272 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.811 5.608 4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.320 7.411 3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 65 12.458 8.275 4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 65 15.406 7.821 5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.904 9.013 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.513 10.139 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.067 8.964 6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.351 10.998 6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.347 9.712 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.810 10.851 5.321 1.00 0.00 H new ATOM 923 N ILE A 66 9.986 5.792 4.165 1.00 0.00 N ATOM 924 CA ILE A 66 9.246 5.312 3.004 1.00 0.00 C ATOM 925 C ILE A 66 8.762 6.473 2.143 1.00 0.00 C ATOM 926 O ILE A 66 8.642 6.347 0.925 1.00 0.00 O ATOM 927 CB ILE A 66 8.035 4.458 3.423 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.094 5.271 4.314 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.497 3.199 4.141 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.693 4.705 4.387 1.00 0.00 C ATOM 0 H ILE A 66 9.483 6.473 4.734 1.00 0.00 H new ATOM 0 HA ILE A 66 9.932 4.695 2.424 1.00 0.00 H new ATOM 0 HB ILE A 66 7.491 4.162 2.526 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.511 5.319 5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.045 6.294 3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.629 2.606 4.431 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.131 2.613 3.476 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.062 3.475 5.032 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.081 5.332 5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.257 4.682 3.388 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.730 3.693 4.790 1.00 0.00 H new ATOM 942 N ASN A 67 8.488 7.604 2.784 1.00 0.00 N ATOM 943 CA ASN A 67 8.018 8.790 2.076 1.00 0.00 C ATOM 944 C ASN A 67 9.189 9.674 1.658 1.00 0.00 C ATOM 945 O ASN A 67 10.010 10.068 2.487 1.00 0.00 O ATOM 946 CB ASN A 67 7.051 9.585 2.955 1.00 0.00 C ATOM 947 CG ASN A 67 6.384 10.720 2.202 1.00 0.00 C ATOM 948 OD1 ASN A 67 6.132 10.618 1.001 1.00 0.00 O ATOM 949 ND2 ASN A 67 6.095 11.808 2.906 1.00 0.00 N ATOM 0 H ASN A 67 8.583 7.725 3.792 1.00 0.00 H new ATOM 0 HA ASN A 67 7.495 8.463 1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 67 6.287 8.915 3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 67 7.591 9.989 3.811 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.646 12.604 2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.322 11.848 3.900 1.00 0.00 H new ATOM 956 N HIS A 68 9.260 9.983 0.367 1.00 0.00 N ATOM 957 CA HIS A 68 10.329 10.822 -0.161 1.00 0.00 C ATOM 958 C HIS A 68 9.942 12.297 -0.103 1.00 0.00 C ATOM 959 O HIS A 68 9.176 12.781 -0.936 1.00 0.00 O ATOM 960 CB HIS A 68 10.655 10.424 -1.600 1.00 0.00 C ATOM 961 CG HIS A 68 10.731 8.943 -1.810 1.00 0.00 C ATOM 962 ND1 HIS A 68 9.619 8.127 -1.824 1.00 0.00 N ATOM 963 CD2 HIS A 68 11.794 8.131 -2.017 1.00 0.00 C ATOM 964 CE1 HIS A 68 9.995 6.877 -2.028 1.00 0.00 C ATOM 965 NE2 HIS A 68 11.310 6.853 -2.149 1.00 0.00 N ATOM 0 H HIS A 68 8.589 9.665 -0.333 1.00 0.00 H new ATOM 0 HA HIS A 68 11.214 10.673 0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 68 9.896 10.838 -2.264 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.607 10.872 -1.885 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.830 8.432 -2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.339 6.021 -2.086 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.875 6.020 -2.314 1.00 0.00 H new ATOM 973 N LYS A 69 10.475 13.005 0.886 1.00 0.00 N ATOM 974 CA LYS A 69 10.187 14.425 1.053 1.00 0.00 C ATOM 975 C LYS A 69 10.829 15.245 -0.061 1.00 0.00 C ATOM 976 O LYS A 69 11.408 14.665 -0.979 1.00 0.00 O ATOM 977 CB LYS A 69 10.689 14.912 2.414 1.00 0.00 C ATOM 978 CG LYS A 69 12.202 15.011 2.504 1.00 0.00 C ATOM 979 CD LYS A 69 12.696 16.387 2.088 1.00 0.00 C ATOM 980 CE LYS A 69 12.700 17.355 3.261 1.00 0.00 C ATOM 981 NZ LYS A 69 11.326 17.817 3.604 1.00 0.00 N ATOM 0 H LYS A 69 11.109 12.619 1.585 1.00 0.00 H new ATOM 0 HA LYS A 69 9.106 14.559 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.256 15.890 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 69 10.331 14.233 3.188 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.521 14.802 3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 69 12.656 14.252 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 69 13.703 16.305 1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 69 12.060 16.778 1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 69 13.148 16.872 4.129 1.00 0.00 H new ATOM 0 HE3 LYS A 69 13.323 18.216 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.381 18.725 4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.772 17.938 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.864 17.111 4.212 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.029 0.296 6.057 1.00 0.00 ZN HETATM 997 ZN ZN A 401 5.972 -0.903 6.885 1.00 0.00 ZN