USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -149:sc= -0.0512 (180deg=-0.403) USER MOD Set 1.2: A 54 THR OG1 : rot -100:sc= 0.841 USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.262 (180deg=-0.268) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -2.69! C(o=-3.8!,f=-2.7!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 37:sc= 1.02 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00159 K(o=-0.0016,f=-0.75) USER MOD Single : A 31 THR OG1 : rot 160:sc= -0.271 USER MOD Single : A 40 SER OG : rot 180:sc= -0.211 USER MOD Single : A 42 MET CE :methyl 178:sc= -7.6! (180deg=-7.93!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -50:sc= 0.479 USER MOD Single : A 49 SER OG : rot -53:sc= 0.0357 USER MOD Single : A 50 SER OG : rot 24:sc= -0.0241 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 67:sc= 0.096 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= 0.0984 (180deg=0.0948) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -37.396 20.239 -11.783 1.00 0.00 N ATOM 2 CA GLY A 1 -38.442 21.190 -12.114 1.00 0.00 C ATOM 3 C GLY A 1 -39.294 20.731 -13.280 1.00 0.00 C ATOM 4 O GLY A 1 -39.568 21.502 -14.199 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.863 20.582 -10.959 1.00 0.00 H new ATOM 0 H2 GLY A 1 -37.823 19.317 -11.560 1.00 0.00 H new ATOM 0 H3 GLY A 1 -36.752 20.135 -12.593 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -39.078 21.345 -11.242 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -37.991 22.153 -12.354 1.00 0.00 H new ATOM 8 N SER A 2 -39.715 19.470 -13.243 1.00 0.00 N ATOM 9 CA SER A 2 -40.537 18.908 -14.308 1.00 0.00 C ATOM 10 C SER A 2 -41.622 18.001 -13.736 1.00 0.00 C ATOM 11 O SER A 2 -42.812 18.216 -13.965 1.00 0.00 O ATOM 12 CB SER A 2 -39.667 18.122 -15.293 1.00 0.00 C ATOM 13 OG SER A 2 -40.354 16.986 -15.786 1.00 0.00 O ATOM 0 H SER A 2 -39.500 18.819 -12.487 1.00 0.00 H new ATOM 0 HA SER A 2 -41.017 19.732 -14.835 1.00 0.00 H new ATOM 0 HB2 SER A 2 -39.380 18.766 -16.124 1.00 0.00 H new ATOM 0 HB3 SER A 2 -38.747 17.809 -14.800 1.00 0.00 H new ATOM 0 HG SER A 2 -39.778 16.502 -16.414 1.00 0.00 H new ATOM 18 N SER A 3 -41.202 16.985 -12.988 1.00 0.00 N ATOM 19 CA SER A 3 -42.136 16.041 -12.386 1.00 0.00 C ATOM 20 C SER A 3 -42.809 15.185 -13.454 1.00 0.00 C ATOM 21 O SER A 3 -43.083 15.652 -14.558 1.00 0.00 O ATOM 22 CB SER A 3 -43.196 16.790 -11.574 1.00 0.00 C ATOM 23 OG SER A 3 -44.498 16.330 -11.889 1.00 0.00 O ATOM 0 H SER A 3 -40.221 16.795 -12.785 1.00 0.00 H new ATOM 0 HA SER A 3 -41.574 15.385 -11.722 1.00 0.00 H new ATOM 0 HB2 SER A 3 -43.006 16.654 -10.509 1.00 0.00 H new ATOM 0 HB3 SER A 3 -43.126 17.859 -11.776 1.00 0.00 H new ATOM 0 HG SER A 3 -45.157 16.823 -11.357 1.00 0.00 H new ATOM 28 N GLY A 4 -43.073 13.927 -13.115 1.00 0.00 N ATOM 29 CA GLY A 4 -43.711 13.023 -14.054 1.00 0.00 C ATOM 30 C GLY A 4 -42.747 11.999 -14.620 1.00 0.00 C ATOM 31 O GLY A 4 -41.803 12.349 -15.327 1.00 0.00 O ATOM 0 H GLY A 4 -42.856 13.518 -12.206 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -44.533 12.508 -13.556 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -44.145 13.600 -14.871 1.00 0.00 H new ATOM 35 N SER A 5 -42.984 10.729 -14.306 1.00 0.00 N ATOM 36 CA SER A 5 -42.126 9.650 -14.783 1.00 0.00 C ATOM 37 C SER A 5 -40.693 9.841 -14.296 1.00 0.00 C ATOM 38 O SER A 5 -40.317 9.348 -13.232 1.00 0.00 O ATOM 39 CB SER A 5 -42.153 9.588 -16.311 1.00 0.00 C ATOM 40 OG SER A 5 -43.059 8.596 -16.765 1.00 0.00 O ATOM 0 H SER A 5 -43.763 10.422 -13.723 1.00 0.00 H new ATOM 0 HA SER A 5 -42.506 8.711 -14.381 1.00 0.00 H new ATOM 0 HB2 SER A 5 -42.441 10.559 -16.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 -41.153 9.371 -16.687 1.00 0.00 H new ATOM 0 HG SER A 5 -43.059 8.577 -17.745 1.00 0.00 H new ATOM 45 N SER A 6 -39.898 10.560 -15.081 1.00 0.00 N ATOM 46 CA SER A 6 -38.505 10.812 -14.733 1.00 0.00 C ATOM 47 C SER A 6 -38.406 11.676 -13.479 1.00 0.00 C ATOM 48 O SER A 6 -37.802 11.278 -12.484 1.00 0.00 O ATOM 49 CB SER A 6 -37.782 11.497 -15.895 1.00 0.00 C ATOM 50 OG SER A 6 -36.497 10.936 -16.098 1.00 0.00 O ATOM 0 H SER A 6 -40.195 10.978 -15.963 1.00 0.00 H new ATOM 0 HA SER A 6 -38.028 9.853 -14.532 1.00 0.00 H new ATOM 0 HB2 SER A 6 -38.374 11.397 -16.805 1.00 0.00 H new ATOM 0 HB3 SER A 6 -37.688 12.564 -15.691 1.00 0.00 H new ATOM 0 HG SER A 6 -36.057 11.390 -16.847 1.00 0.00 H new ATOM 55 N GLY A 7 -39.006 12.861 -13.536 1.00 0.00 N ATOM 56 CA GLY A 7 -38.974 13.764 -12.400 1.00 0.00 C ATOM 57 C GLY A 7 -37.570 13.979 -11.869 1.00 0.00 C ATOM 58 O GLY A 7 -36.609 13.414 -12.390 1.00 0.00 O ATOM 0 H GLY A 7 -39.514 13.212 -14.348 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -39.400 14.724 -12.691 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -39.603 13.364 -11.604 1.00 0.00 H new ATOM 62 N PHE A 8 -37.452 14.799 -10.830 1.00 0.00 N ATOM 63 CA PHE A 8 -36.155 15.090 -10.230 1.00 0.00 C ATOM 64 C PHE A 8 -35.781 14.026 -9.201 1.00 0.00 C ATOM 65 O PHE A 8 -36.593 13.652 -8.355 1.00 0.00 O ATOM 66 CB PHE A 8 -36.172 16.470 -9.570 1.00 0.00 C ATOM 67 CG PHE A 8 -35.288 17.473 -10.254 1.00 0.00 C ATOM 68 CD1 PHE A 8 -35.456 17.763 -11.597 1.00 0.00 C ATOM 69 CD2 PHE A 8 -34.288 18.126 -9.551 1.00 0.00 C ATOM 70 CE1 PHE A 8 -34.643 18.685 -12.229 1.00 0.00 C ATOM 71 CE2 PHE A 8 -33.471 19.050 -10.177 1.00 0.00 C ATOM 72 CZ PHE A 8 -33.650 19.329 -11.517 1.00 0.00 C ATOM 0 H PHE A 8 -38.238 15.274 -10.386 1.00 0.00 H new ATOM 0 HA PHE A 8 -35.407 15.084 -11.022 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -37.195 16.846 -9.560 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -35.859 16.371 -8.531 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -36.232 17.263 -12.158 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -34.145 17.911 -8.502 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -34.784 18.901 -13.278 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -32.695 19.552 -9.619 1.00 0.00 H new ATOM 0 HZ PHE A 8 -33.014 20.050 -12.008 1.00 0.00 H new ATOM 81 N VAL A 9 -34.545 13.544 -9.282 1.00 0.00 N ATOM 82 CA VAL A 9 -34.062 12.523 -8.359 1.00 0.00 C ATOM 83 C VAL A 9 -32.777 12.970 -7.670 1.00 0.00 C ATOM 84 O VAL A 9 -31.999 13.746 -8.226 1.00 0.00 O ATOM 85 CB VAL A 9 -33.806 11.188 -9.082 1.00 0.00 C ATOM 86 CG1 VAL A 9 -32.823 11.380 -10.226 1.00 0.00 C ATOM 87 CG2 VAL A 9 -33.299 10.141 -8.102 1.00 0.00 C ATOM 0 H VAL A 9 -33.860 13.843 -9.976 1.00 0.00 H new ATOM 0 HA VAL A 9 -34.841 12.378 -7.611 1.00 0.00 H new ATOM 0 HB VAL A 9 -34.748 10.835 -9.501 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -32.655 10.426 -10.725 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -33.231 12.096 -10.940 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -31.878 11.756 -9.834 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -33.123 9.204 -8.630 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -32.367 10.484 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -34.043 9.984 -7.321 1.00 0.00 H new ATOM 97 N LYS A 10 -32.559 12.474 -6.456 1.00 0.00 N ATOM 98 CA LYS A 10 -31.367 12.820 -5.691 1.00 0.00 C ATOM 99 C LYS A 10 -30.442 11.616 -5.552 1.00 0.00 C ATOM 100 O LYS A 10 -30.896 10.472 -5.507 1.00 0.00 O ATOM 101 CB LYS A 10 -31.759 13.338 -4.305 1.00 0.00 C ATOM 102 CG LYS A 10 -31.416 14.801 -4.083 1.00 0.00 C ATOM 103 CD LYS A 10 -32.297 15.425 -3.016 1.00 0.00 C ATOM 104 CE LYS A 10 -32.649 16.866 -3.354 1.00 0.00 C ATOM 105 NZ LYS A 10 -33.158 17.607 -2.167 1.00 0.00 N ATOM 0 H LYS A 10 -33.193 11.831 -5.981 1.00 0.00 H new ATOM 0 HA LYS A 10 -30.835 13.605 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -32.831 13.199 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -31.258 12.737 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -30.370 14.890 -3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -31.532 15.349 -5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -33.212 14.841 -2.911 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -31.785 15.391 -2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -31.767 17.372 -3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -33.403 16.880 -4.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -33.386 18.584 -2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -34.014 17.139 -1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -32.430 17.616 -1.425 1.00 0.00 H new ATOM 115 N THR A 11 -29.141 11.879 -5.482 1.00 0.00 N ATOM 116 CA THR A 11 -28.152 10.817 -5.347 1.00 0.00 C ATOM 117 C THR A 11 -27.502 10.843 -3.969 1.00 0.00 C ATOM 118 O THR A 11 -27.855 11.661 -3.119 1.00 0.00 O ATOM 119 CB THR A 11 -27.053 10.933 -6.421 1.00 0.00 C ATOM 120 OG1 THR A 11 -27.526 11.716 -7.523 1.00 0.00 O ATOM 121 CG2 THR A 11 -26.631 9.557 -6.915 1.00 0.00 C ATOM 0 H THR A 11 -28.747 12.819 -5.517 1.00 0.00 H new ATOM 0 HA THR A 11 -28.682 9.874 -5.479 1.00 0.00 H new ATOM 0 HB THR A 11 -26.188 11.422 -5.973 1.00 0.00 H new ATOM 0 HG1 THR A 11 -26.821 11.787 -8.200 1.00 0.00 H new ATOM 0 HG21 THR A 11 -25.855 9.665 -7.672 1.00 0.00 H new ATOM 0 HG22 THR A 11 -26.245 8.973 -6.080 1.00 0.00 H new ATOM 0 HG23 THR A 11 -27.491 9.046 -7.347 1.00 0.00 H new ATOM 129 N VAL A 12 -26.551 9.940 -3.751 1.00 0.00 N ATOM 130 CA VAL A 12 -25.850 9.860 -2.474 1.00 0.00 C ATOM 131 C VAL A 12 -24.340 9.938 -2.670 1.00 0.00 C ATOM 132 O VAL A 12 -23.749 9.098 -3.346 1.00 0.00 O ATOM 133 CB VAL A 12 -26.193 8.557 -1.727 1.00 0.00 C ATOM 134 CG1 VAL A 12 -26.135 7.367 -2.674 1.00 0.00 C ATOM 135 CG2 VAL A 12 -25.253 8.357 -0.548 1.00 0.00 C ATOM 0 H VAL A 12 -26.248 9.254 -4.442 1.00 0.00 H new ATOM 0 HA VAL A 12 -26.180 10.710 -1.877 1.00 0.00 H new ATOM 0 HB VAL A 12 -27.210 8.635 -1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -26.380 6.456 -2.129 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -26.852 7.510 -3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -25.131 7.282 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -25.509 7.432 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -24.226 8.299 -0.908 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -25.350 9.196 0.141 1.00 0.00 H new ATOM 145 N GLU A 13 -23.724 10.955 -2.074 1.00 0.00 N ATOM 146 CA GLU A 13 -22.282 11.143 -2.185 1.00 0.00 C ATOM 147 C GLU A 13 -21.603 10.946 -0.831 1.00 0.00 C ATOM 148 O GLU A 13 -22.117 11.378 0.201 1.00 0.00 O ATOM 149 CB GLU A 13 -21.967 12.538 -2.728 1.00 0.00 C ATOM 150 CG GLU A 13 -21.961 12.614 -4.245 1.00 0.00 C ATOM 151 CD GLU A 13 -20.595 12.328 -4.838 1.00 0.00 C ATOM 152 OE1 GLU A 13 -19.597 12.863 -4.311 1.00 0.00 O ATOM 153 OE2 GLU A 13 -20.523 11.571 -5.828 1.00 0.00 O ATOM 0 H GLU A 13 -24.200 11.660 -1.511 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.896 10.396 -2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.702 13.244 -2.340 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -20.993 12.853 -2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -22.683 11.901 -4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -22.288 13.606 -4.557 1.00 0.00 H new ATOM 158 N ASP A 14 -20.447 10.293 -0.846 1.00 0.00 N ATOM 159 CA ASP A 14 -19.697 10.039 0.379 1.00 0.00 C ATOM 160 C ASP A 14 -18.207 9.901 0.084 1.00 0.00 C ATOM 161 O ASP A 14 -17.732 10.309 -0.976 1.00 0.00 O ATOM 162 CB ASP A 14 -20.213 8.774 1.065 1.00 0.00 C ATOM 163 CG ASP A 14 -21.701 8.570 0.862 1.00 0.00 C ATOM 164 OD1 ASP A 14 -22.118 8.349 -0.294 1.00 0.00 O ATOM 165 OD2 ASP A 14 -22.450 8.633 1.859 1.00 0.00 O ATOM 0 H ASP A 14 -20.008 9.930 -1.692 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.840 10.889 1.047 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -19.675 7.909 0.678 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -19.999 8.830 2.132 1.00 0.00 H new ATOM 169 N LYS A 15 -17.473 9.325 1.029 1.00 0.00 N ATOM 170 CA LYS A 15 -16.035 9.131 0.872 1.00 0.00 C ATOM 171 C LYS A 15 -15.482 8.240 1.979 1.00 0.00 C ATOM 172 O LYS A 15 -16.225 7.774 2.845 1.00 0.00 O ATOM 173 CB LYS A 15 -15.315 10.482 0.882 1.00 0.00 C ATOM 174 CG LYS A 15 -15.917 11.486 1.851 1.00 0.00 C ATOM 175 CD LYS A 15 -15.524 11.181 3.286 1.00 0.00 C ATOM 176 CE LYS A 15 -16.052 12.237 4.245 1.00 0.00 C ATOM 177 NZ LYS A 15 -15.824 11.859 5.667 1.00 0.00 N ATOM 0 H LYS A 15 -17.850 8.984 1.913 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.861 8.640 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.268 10.324 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.336 10.903 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.586 12.491 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.003 11.474 1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.912 10.203 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.438 11.128 3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.564 13.190 4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.119 12.382 4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.198 12.604 6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.310 10.962 5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.804 11.746 5.837 1.00 0.00 H new ATOM 187 N TYR A 16 -14.175 8.007 1.947 1.00 0.00 N ATOM 188 CA TYR A 16 -13.523 7.171 2.947 1.00 0.00 C ATOM 189 C TYR A 16 -12.496 7.972 3.742 1.00 0.00 C ATOM 190 O TYR A 16 -12.165 9.103 3.388 1.00 0.00 O ATOM 191 CB TYR A 16 -12.845 5.974 2.278 1.00 0.00 C ATOM 192 CG TYR A 16 -13.774 5.164 1.403 1.00 0.00 C ATOM 193 CD1 TYR A 16 -14.498 4.097 1.923 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.928 5.464 0.055 1.00 0.00 C ATOM 195 CE1 TYR A 16 -15.346 3.354 1.126 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.776 4.727 -0.749 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.483 3.673 -0.208 1.00 0.00 C ATOM 198 OH TYR A 16 -16.329 2.936 -1.005 1.00 0.00 O ATOM 0 H TYR A 16 -13.546 8.386 1.239 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.287 6.810 3.635 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.010 6.330 1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.428 5.326 3.049 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -14.395 3.845 2.968 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.375 6.288 -0.372 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -15.899 2.527 1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.885 4.974 -1.795 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.311 3.292 -1.918 1.00 0.00 H new ATOM 207 N LYS A 17 -11.996 7.376 4.820 1.00 0.00 N ATOM 208 CA LYS A 17 -11.006 8.031 5.665 1.00 0.00 C ATOM 209 C LYS A 17 -10.096 7.004 6.334 1.00 0.00 C ATOM 210 O LYS A 17 -10.550 5.939 6.755 1.00 0.00 O ATOM 211 CB LYS A 17 -11.699 8.884 6.731 1.00 0.00 C ATOM 212 CG LYS A 17 -10.839 9.143 7.956 1.00 0.00 C ATOM 213 CD LYS A 17 -11.327 8.350 9.157 1.00 0.00 C ATOM 214 CE LYS A 17 -12.259 9.176 10.029 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.453 8.397 10.458 1.00 0.00 N ATOM 0 H LYS A 17 -12.261 6.440 5.128 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.395 8.675 5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.986 9.839 6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.618 8.387 7.041 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.805 8.876 7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.851 10.207 8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.845 7.454 8.816 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.473 8.019 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.718 9.526 10.909 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.581 10.061 9.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.063 8.995 11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.983 8.085 9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.148 7.566 11.004 1.00 0.00 H new ATOM 225 N CYS A 18 -8.812 7.330 6.429 1.00 0.00 N ATOM 226 CA CYS A 18 -7.839 6.437 7.047 1.00 0.00 C ATOM 227 C CYS A 18 -8.156 6.228 8.525 1.00 0.00 C ATOM 228 O CYS A 18 -8.526 7.166 9.229 1.00 0.00 O ATOM 229 CB CYS A 18 -6.426 7.004 6.892 1.00 0.00 C ATOM 230 SG CYS A 18 -5.152 6.084 7.815 1.00 0.00 S ATOM 0 H CYS A 18 -8.420 8.207 6.086 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.894 5.473 6.542 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.162 7.009 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.423 8.042 7.226 1.00 0.00 H new ATOM 234 N GLU A 19 -8.005 4.991 8.987 1.00 0.00 N ATOM 235 CA GLU A 19 -8.275 4.658 10.381 1.00 0.00 C ATOM 236 C GLU A 19 -7.061 4.953 11.255 1.00 0.00 C ATOM 237 O GLU A 19 -6.883 4.351 12.315 1.00 0.00 O ATOM 238 CB GLU A 19 -8.665 3.184 10.510 1.00 0.00 C ATOM 239 CG GLU A 19 -10.165 2.948 10.498 1.00 0.00 C ATOM 240 CD GLU A 19 -10.918 3.932 11.373 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.676 3.943 12.598 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.748 4.692 10.831 1.00 0.00 O ATOM 0 H GLU A 19 -7.697 4.203 8.417 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.105 5.277 10.722 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.211 2.624 9.692 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.251 2.787 11.437 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.532 3.023 9.475 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.372 1.933 10.838 1.00 0.00 H new ATOM 247 N LYS A 20 -6.226 5.883 10.805 1.00 0.00 N ATOM 248 CA LYS A 20 -5.028 6.260 11.545 1.00 0.00 C ATOM 249 C LYS A 20 -4.915 7.777 11.662 1.00 0.00 C ATOM 250 O LYS A 20 -4.957 8.330 12.761 1.00 0.00 O ATOM 251 CB LYS A 20 -3.781 5.697 10.859 1.00 0.00 C ATOM 252 CG LYS A 20 -2.908 4.860 11.777 1.00 0.00 C ATOM 253 CD LYS A 20 -1.991 3.939 10.989 1.00 0.00 C ATOM 254 CE LYS A 20 -1.287 2.942 11.896 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.196 3.437 13.298 1.00 0.00 N ATOM 0 H LYS A 20 -6.357 6.390 9.930 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.104 5.840 12.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.088 5.088 10.009 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.190 6.523 10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.310 5.516 12.409 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.539 4.267 12.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.571 3.402 10.238 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.249 4.533 10.455 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.824 1.994 11.880 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.285 2.747 11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.333 3.064 13.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.164 4.477 13.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.027 3.116 13.834 1.00 0.00 H new ATOM 265 N CYS A 21 -4.772 8.445 10.521 1.00 0.00 N ATOM 266 CA CYS A 21 -4.655 9.897 10.495 1.00 0.00 C ATOM 267 C CYS A 21 -5.985 10.544 10.119 1.00 0.00 C ATOM 268 O CYS A 21 -6.078 11.765 9.987 1.00 0.00 O ATOM 269 CB CYS A 21 -3.569 10.324 9.505 1.00 0.00 C ATOM 270 SG CYS A 21 -3.714 9.548 7.863 1.00 0.00 S ATOM 0 H CYS A 21 -4.734 8.003 9.603 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.378 10.232 11.495 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.605 11.407 9.388 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.593 10.081 9.925 1.00 0.00 H new ATOM 274 N HIS A 22 -7.011 9.716 9.946 1.00 0.00 N ATOM 275 CA HIS A 22 -8.336 10.207 9.587 1.00 0.00 C ATOM 276 C HIS A 22 -8.294 10.965 8.262 1.00 0.00 C ATOM 277 O HIS A 22 -9.110 11.854 8.018 1.00 0.00 O ATOM 278 CB HIS A 22 -8.885 11.114 10.688 1.00 0.00 C ATOM 279 CG HIS A 22 -8.030 11.147 11.918 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.539 10.144 12.682 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.585 12.319 12.493 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.812 10.721 13.694 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.855 12.034 13.558 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.950 8.703 10.049 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.996 9.347 9.474 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.985 12.127 10.297 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.885 10.777 10.960 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.799 13.313 12.130 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.290 10.188 14.475 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.402 12.713 14.170 1.00 0.00 H new ATOM 290 N LEU A 23 -7.337 10.608 7.413 1.00 0.00 N ATOM 291 CA LEU A 23 -7.188 11.255 6.113 1.00 0.00 C ATOM 292 C LEU A 23 -8.309 10.841 5.167 1.00 0.00 C ATOM 293 O LEU A 23 -8.455 9.664 4.835 1.00 0.00 O ATOM 294 CB LEU A 23 -5.831 10.903 5.501 1.00 0.00 C ATOM 295 CG LEU A 23 -4.752 11.982 5.594 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.367 11.361 5.500 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.946 13.026 4.505 1.00 0.00 C ATOM 0 H LEU A 23 -6.653 9.875 7.600 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.245 12.333 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.458 10.002 5.988 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.982 10.658 4.450 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.841 12.476 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.612 12.144 5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.230 10.652 6.317 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.265 10.841 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.169 13.786 4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.884 12.548 3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.924 13.493 4.619 1.00 0.00 H new ATOM 308 N VAL A 24 -9.101 11.816 4.734 1.00 0.00 N ATOM 309 CA VAL A 24 -10.209 11.555 3.822 1.00 0.00 C ATOM 310 C VAL A 24 -9.701 11.190 2.431 1.00 0.00 C ATOM 311 O VAL A 24 -9.084 12.009 1.748 1.00 0.00 O ATOM 312 CB VAL A 24 -11.144 12.773 3.711 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.051 12.642 2.496 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.964 12.931 4.984 1.00 0.00 C ATOM 0 H VAL A 24 -8.996 12.795 5.000 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.767 10.715 4.235 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.534 13.668 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.705 13.512 2.434 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.443 12.580 1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.656 11.740 2.589 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.620 13.796 4.889 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.565 12.036 5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.295 13.074 5.832 1.00 0.00 H new ATOM 324 N LEU A 25 -9.964 9.955 2.017 1.00 0.00 N ATOM 325 CA LEU A 25 -9.535 9.481 0.706 1.00 0.00 C ATOM 326 C LEU A 25 -10.722 8.973 -0.105 1.00 0.00 C ATOM 327 O LEU A 25 -11.816 8.784 0.427 1.00 0.00 O ATOM 328 CB LEU A 25 -8.495 8.369 0.860 1.00 0.00 C ATOM 329 CG LEU A 25 -8.180 7.938 2.292 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.853 6.453 2.343 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.031 8.760 2.857 1.00 0.00 C ATOM 0 H LEU A 25 -10.472 9.264 2.570 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.087 10.319 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.842 7.496 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.569 8.698 0.389 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.062 8.116 2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.631 6.164 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.707 5.880 1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.986 6.249 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.821 8.439 3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.143 8.616 2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.304 9.815 2.858 1.00 0.00 H new ATOM 342 N CYS A 26 -10.499 8.753 -1.396 1.00 0.00 N ATOM 343 CA CYS A 26 -11.550 8.266 -2.282 1.00 0.00 C ATOM 344 C CYS A 26 -11.388 6.771 -2.546 1.00 0.00 C ATOM 345 O CYS A 26 -12.373 6.049 -2.706 1.00 0.00 O ATOM 346 CB CYS A 26 -11.527 9.033 -3.606 1.00 0.00 C ATOM 347 SG CYS A 26 -12.536 10.551 -3.602 1.00 0.00 S ATOM 0 H CYS A 26 -9.599 8.904 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.509 8.430 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.496 9.295 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.881 8.376 -4.401 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.452 11.131 -4.762 1.00 0.00 H new ATOM 351 N SER A 27 -10.141 6.315 -2.590 1.00 0.00 N ATOM 352 CA SER A 27 -9.850 4.907 -2.837 1.00 0.00 C ATOM 353 C SER A 27 -8.863 4.367 -1.807 1.00 0.00 C ATOM 354 O SER A 27 -7.671 4.213 -2.073 1.00 0.00 O ATOM 355 CB SER A 27 -9.285 4.722 -4.247 1.00 0.00 C ATOM 356 OG SER A 27 -7.957 5.208 -4.333 1.00 0.00 O ATOM 0 H SER A 27 -9.316 6.899 -2.458 1.00 0.00 H new ATOM 0 HA SER A 27 -10.782 4.348 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.307 3.666 -4.515 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.915 5.246 -4.966 1.00 0.00 H new ATOM 0 HG SER A 27 -7.485 5.020 -3.495 1.00 0.00 H new ATOM 361 N PRO A 28 -9.371 4.072 -0.600 1.00 0.00 N ATOM 362 CA PRO A 28 -8.552 3.545 0.495 1.00 0.00 C ATOM 363 C PRO A 28 -8.085 2.117 0.234 1.00 0.00 C ATOM 364 O PRO A 28 -8.135 1.633 -0.898 1.00 0.00 O ATOM 365 CB PRO A 28 -9.498 3.586 1.696 1.00 0.00 C ATOM 366 CG PRO A 28 -10.865 3.515 1.106 1.00 0.00 C ATOM 367 CD PRO A 28 -10.782 4.231 -0.214 1.00 0.00 C ATOM 0 HA PRO A 28 -7.638 4.122 0.635 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.315 2.751 2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.364 4.500 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.178 2.480 0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.598 3.986 1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.453 3.791 -0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.057 5.282 -0.119 1.00 0.00 H new ATOM 372 N LYS A 29 -7.630 1.445 1.286 1.00 0.00 N ATOM 373 CA LYS A 29 -7.156 0.072 1.172 1.00 0.00 C ATOM 374 C LYS A 29 -7.912 -0.847 2.128 1.00 0.00 C ATOM 375 O LYS A 29 -7.306 -1.544 2.942 1.00 0.00 O ATOM 376 CB LYS A 29 -5.656 0.002 1.462 1.00 0.00 C ATOM 377 CG LYS A 29 -4.853 1.098 0.780 1.00 0.00 C ATOM 378 CD LYS A 29 -5.010 1.046 -0.730 1.00 0.00 C ATOM 379 CE LYS A 29 -4.511 2.324 -1.387 1.00 0.00 C ATOM 380 NZ LYS A 29 -4.654 2.279 -2.869 1.00 0.00 N ATOM 0 H LYS A 29 -7.580 1.831 2.229 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.339 -0.264 0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.499 0.065 2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.277 -0.968 1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.179 2.071 1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.800 0.995 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.458 0.193 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.059 0.891 -0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.067 3.175 -0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.464 2.481 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.303 3.168 -3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.103 1.482 -3.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.656 2.155 -3.117 1.00 0.00 H new ATOM 390 N GLN A 30 -9.237 -0.842 2.022 1.00 0.00 N ATOM 391 CA GLN A 30 -10.072 -1.676 2.878 1.00 0.00 C ATOM 392 C GLN A 30 -9.391 -3.007 3.176 1.00 0.00 C ATOM 393 O GLN A 30 -9.232 -3.847 2.291 1.00 0.00 O ATOM 394 CB GLN A 30 -11.430 -1.921 2.217 1.00 0.00 C ATOM 395 CG GLN A 30 -12.604 -1.810 3.177 1.00 0.00 C ATOM 396 CD GLN A 30 -13.944 -1.879 2.471 1.00 0.00 C ATOM 397 OE1 GLN A 30 -14.095 -1.389 1.351 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.927 -2.488 3.123 1.00 0.00 N ATOM 0 H GLN A 30 -9.754 -0.271 1.353 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.223 -1.149 3.820 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.565 -1.204 1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.432 -2.914 1.767 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.544 -2.612 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.534 -0.870 3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.758 -2.880 4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.851 -2.564 2.698 1.00 0.00 H new ATOM 405 N THR A 31 -8.989 -3.192 4.429 1.00 0.00 N ATOM 406 CA THR A 31 -8.322 -4.421 4.845 1.00 0.00 C ATOM 407 C THR A 31 -9.275 -5.609 4.786 1.00 0.00 C ATOM 408 O THR A 31 -10.343 -5.531 4.182 1.00 0.00 O ATOM 409 CB THR A 31 -7.758 -4.298 6.272 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.827 -4.305 7.224 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.943 -3.023 6.425 1.00 0.00 C ATOM 0 H THR A 31 -9.113 -2.507 5.174 1.00 0.00 H new ATOM 0 HA THR A 31 -7.498 -4.585 4.151 1.00 0.00 H new ATOM 0 HB THR A 31 -7.104 -5.151 6.455 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.477 -4.547 8.107 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.555 -2.959 7.442 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.112 -3.036 5.720 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.577 -2.160 6.223 1.00 0.00 H new ATOM 419 N GLU A 32 -8.879 -6.710 5.419 1.00 0.00 N ATOM 420 CA GLU A 32 -9.699 -7.915 5.438 1.00 0.00 C ATOM 421 C GLU A 32 -10.623 -7.925 6.652 1.00 0.00 C ATOM 422 O GLU A 32 -11.211 -8.953 6.991 1.00 0.00 O ATOM 423 CB GLU A 32 -8.813 -9.162 5.447 1.00 0.00 C ATOM 424 CG GLU A 32 -9.258 -10.233 4.467 1.00 0.00 C ATOM 425 CD GLU A 32 -8.841 -11.627 4.896 1.00 0.00 C ATOM 426 OE1 GLU A 32 -8.673 -11.846 6.114 1.00 0.00 O ATOM 427 OE2 GLU A 32 -8.684 -12.498 4.015 1.00 0.00 O ATOM 0 H GLU A 32 -7.997 -6.791 5.924 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.312 -7.921 4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.789 -8.871 5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.803 -9.583 6.452 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.343 -10.198 4.364 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.838 -10.018 3.485 1.00 0.00 H new ATOM 432 N CYS A 33 -10.746 -6.775 7.305 1.00 0.00 N ATOM 433 CA CYS A 33 -11.597 -6.648 8.482 1.00 0.00 C ATOM 434 C CYS A 33 -12.732 -5.661 8.230 1.00 0.00 C ATOM 435 O CYS A 33 -13.819 -5.792 8.792 1.00 0.00 O ATOM 436 CB CYS A 33 -10.771 -6.197 9.688 1.00 0.00 C ATOM 437 SG CYS A 33 -10.309 -4.435 9.654 1.00 0.00 S ATOM 0 H CYS A 33 -10.266 -5.915 7.038 1.00 0.00 H new ATOM 0 HA CYS A 33 -12.031 -7.626 8.693 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.337 -6.396 10.598 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.864 -6.799 9.739 1.00 0.00 H new ATOM 441 N GLY A 34 -12.471 -4.672 7.380 1.00 0.00 N ATOM 442 CA GLY A 34 -13.480 -3.676 7.069 1.00 0.00 C ATOM 443 C GLY A 34 -12.928 -2.265 7.090 1.00 0.00 C ATOM 444 O GLY A 34 -13.129 -1.497 6.149 1.00 0.00 O ATOM 0 H GLY A 34 -11.579 -4.543 6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.900 -3.884 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.296 -3.754 7.787 1.00 0.00 H new ATOM 448 N HIS A 35 -12.229 -1.921 8.167 1.00 0.00 N ATOM 449 CA HIS A 35 -11.647 -0.590 8.308 1.00 0.00 C ATOM 450 C HIS A 35 -10.880 -0.197 7.049 1.00 0.00 C ATOM 451 O HIS A 35 -10.787 -0.975 6.099 1.00 0.00 O ATOM 452 CB HIS A 35 -10.717 -0.544 9.521 1.00 0.00 C ATOM 453 CG HIS A 35 -11.426 -0.735 10.826 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.404 -1.923 11.528 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.178 0.119 11.559 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.113 -1.791 12.634 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.595 -0.562 12.677 1.00 0.00 N ATOM 0 H HIS A 35 -12.052 -2.545 8.954 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.459 0.122 8.455 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.955 -1.316 9.414 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.199 0.415 9.535 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.408 1.145 11.311 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.272 -2.558 13.378 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.181 -0.181 13.419 1.00 0.00 H new ATOM 464 N ARG A 36 -10.332 1.014 7.050 1.00 0.00 N ATOM 465 CA ARG A 36 -9.575 1.510 5.907 1.00 0.00 C ATOM 466 C ARG A 36 -8.397 2.365 6.364 1.00 0.00 C ATOM 467 O ARG A 36 -8.387 2.876 7.485 1.00 0.00 O ATOM 468 CB ARG A 36 -10.481 2.324 4.983 1.00 0.00 C ATOM 469 CG ARG A 36 -11.501 1.482 4.232 1.00 0.00 C ATOM 470 CD ARG A 36 -12.814 2.228 4.050 1.00 0.00 C ATOM 471 NE ARG A 36 -13.963 1.418 4.449 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.332 1.240 5.712 1.00 0.00 C ATOM 473 NH1 ARG A 36 -13.648 1.810 6.694 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.390 0.489 5.994 1.00 0.00 N ATOM 0 H ARG A 36 -10.398 1.669 7.829 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.187 0.651 5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.006 3.075 5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.863 2.860 4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.100 1.207 3.257 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.681 0.555 4.776 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.795 3.145 4.639 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.922 2.522 3.006 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.511 0.965 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.835 2.388 6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.935 1.671 7.663 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.919 0.049 5.241 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.674 0.352 6.964 1.00 0.00 H new ATOM 485 N PHE A 37 -7.408 2.517 5.491 1.00 0.00 N ATOM 486 CA PHE A 37 -6.224 3.309 5.806 1.00 0.00 C ATOM 487 C PHE A 37 -5.702 4.025 4.564 1.00 0.00 C ATOM 488 O PHE A 37 -6.175 3.788 3.452 1.00 0.00 O ATOM 489 CB PHE A 37 -5.129 2.417 6.394 1.00 0.00 C ATOM 490 CG PHE A 37 -5.374 2.028 7.824 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.178 0.942 8.131 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.800 2.747 8.859 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.407 0.583 9.446 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.024 2.392 10.176 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.827 1.307 10.470 1.00 0.00 C ATOM 0 H PHE A 37 -7.402 2.102 4.559 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.506 4.060 6.544 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.044 1.514 5.790 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.173 2.937 6.326 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.630 0.370 7.334 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.170 3.595 8.635 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.039 -0.263 9.673 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.572 2.962 10.974 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.001 1.025 11.498 1.00 0.00 H new ATOM 504 N CYS A 38 -4.724 4.903 4.762 1.00 0.00 N ATOM 505 CA CYS A 38 -4.137 5.655 3.659 1.00 0.00 C ATOM 506 C CYS A 38 -2.851 4.993 3.173 1.00 0.00 C ATOM 507 O CYS A 38 -2.305 4.114 3.838 1.00 0.00 O ATOM 508 CB CYS A 38 -3.852 7.094 4.091 1.00 0.00 C ATOM 509 SG CYS A 38 -2.507 7.251 5.310 1.00 0.00 S ATOM 0 H CYS A 38 -4.321 5.111 5.676 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.852 5.665 2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.600 7.684 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.761 7.523 4.512 1.00 0.00 H new ATOM 513 N GLU A 39 -2.373 5.424 2.010 1.00 0.00 N ATOM 514 CA GLU A 39 -1.152 4.873 1.435 1.00 0.00 C ATOM 515 C GLU A 39 -0.061 4.747 2.495 1.00 0.00 C ATOM 516 O GLU A 39 0.399 3.647 2.800 1.00 0.00 O ATOM 517 CB GLU A 39 -0.660 5.754 0.285 1.00 0.00 C ATOM 518 CG GLU A 39 -1.336 5.454 -1.043 1.00 0.00 C ATOM 519 CD GLU A 39 -0.511 5.905 -2.233 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.646 6.325 -2.027 1.00 0.00 O ATOM 521 OE2 GLU A 39 -1.024 5.835 -3.369 1.00 0.00 O ATOM 0 H GLU A 39 -2.813 6.153 1.448 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.379 3.879 1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.829 6.800 0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.416 5.623 0.173 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.520 4.382 -1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.308 5.947 -1.071 1.00 0.00 H new ATOM 526 N SER A 40 0.349 5.882 3.052 1.00 0.00 N ATOM 527 CA SER A 40 1.389 5.900 4.075 1.00 0.00 C ATOM 528 C SER A 40 1.103 4.865 5.158 1.00 0.00 C ATOM 529 O SER A 40 1.621 3.749 5.119 1.00 0.00 O ATOM 530 CB SER A 40 1.496 7.292 4.699 1.00 0.00 C ATOM 531 OG SER A 40 2.090 7.231 5.984 1.00 0.00 O ATOM 0 H SER A 40 -0.023 6.801 2.812 1.00 0.00 H new ATOM 0 HA SER A 40 2.337 5.650 3.599 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.088 7.939 4.052 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.504 7.737 4.774 1.00 0.00 H new ATOM 0 HG SER A 40 2.148 8.134 6.361 1.00 0.00 H new ATOM 536 N CYS A 41 0.275 5.244 6.126 1.00 0.00 N ATOM 537 CA CYS A 41 -0.080 4.350 7.222 1.00 0.00 C ATOM 538 C CYS A 41 -0.152 2.903 6.743 1.00 0.00 C ATOM 539 O CYS A 41 0.405 2.003 7.371 1.00 0.00 O ATOM 540 CB CYS A 41 -1.422 4.765 7.830 1.00 0.00 C ATOM 541 SG CYS A 41 -1.414 6.419 8.593 1.00 0.00 S ATOM 0 H CYS A 41 -0.163 6.164 6.174 1.00 0.00 H new ATOM 0 HA CYS A 41 0.696 4.423 7.984 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.185 4.740 7.052 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.710 4.031 8.583 1.00 0.00 H new ATOM 545 N MET A 42 -0.841 2.689 5.626 1.00 0.00 N ATOM 546 CA MET A 42 -0.984 1.351 5.063 1.00 0.00 C ATOM 547 C MET A 42 0.379 0.689 4.882 1.00 0.00 C ATOM 548 O MET A 42 0.642 -0.373 5.443 1.00 0.00 O ATOM 549 CB MET A 42 -1.714 1.417 3.721 1.00 0.00 C ATOM 550 CG MET A 42 -1.727 0.094 2.972 1.00 0.00 C ATOM 551 SD MET A 42 -3.213 -0.875 3.297 1.00 0.00 S ATOM 552 CE MET A 42 -3.379 -0.654 5.067 1.00 0.00 C ATOM 0 H MET A 42 -1.308 3.423 5.094 1.00 0.00 H new ATOM 0 HA MET A 42 -1.570 0.750 5.759 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.741 1.739 3.891 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.241 2.175 3.096 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.650 0.286 1.902 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.850 -0.488 3.255 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.276 -1.166 5.415 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.506 -1.070 5.569 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.456 0.409 5.295 1.00 0.00 H new ATOM 560 N ALA A 43 1.240 1.325 4.094 1.00 0.00 N ATOM 561 CA ALA A 43 2.575 0.798 3.840 1.00 0.00 C ATOM 562 C ALA A 43 3.368 0.665 5.136 1.00 0.00 C ATOM 563 O ALA A 43 4.345 -0.080 5.204 1.00 0.00 O ATOM 564 CB ALA A 43 3.316 1.690 2.855 1.00 0.00 C ATOM 0 H ALA A 43 1.037 2.205 3.621 1.00 0.00 H new ATOM 0 HA ALA A 43 2.470 -0.196 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.312 1.284 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.765 1.731 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.403 2.695 3.268 1.00 0.00 H new ATOM 570 N ALA A 44 2.941 1.393 6.163 1.00 0.00 N ATOM 571 CA ALA A 44 3.611 1.355 7.457 1.00 0.00 C ATOM 572 C ALA A 44 3.252 0.088 8.225 1.00 0.00 C ATOM 573 O ALA A 44 4.129 -0.622 8.717 1.00 0.00 O ATOM 574 CB ALA A 44 3.252 2.588 8.274 1.00 0.00 C ATOM 0 H ALA A 44 2.134 2.016 6.124 1.00 0.00 H new ATOM 0 HA ALA A 44 4.687 1.349 7.280 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.759 2.546 9.238 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.565 3.484 7.738 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.174 2.618 8.432 1.00 0.00 H new ATOM 580 N LEU A 45 1.957 -0.191 8.324 1.00 0.00 N ATOM 581 CA LEU A 45 1.480 -1.374 9.032 1.00 0.00 C ATOM 582 C LEU A 45 2.019 -2.648 8.389 1.00 0.00 C ATOM 583 O LEU A 45 2.464 -3.565 9.080 1.00 0.00 O ATOM 584 CB LEU A 45 -0.049 -1.404 9.046 1.00 0.00 C ATOM 585 CG LEU A 45 -0.737 -0.217 9.722 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.245 -0.298 9.538 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.379 -0.165 11.201 1.00 0.00 C ATOM 0 H LEU A 45 1.218 0.386 7.923 1.00 0.00 H new ATOM 0 HA LEU A 45 1.845 -1.324 10.058 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.401 -1.464 8.016 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.370 -2.318 9.546 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.384 0.700 9.251 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.717 0.555 10.026 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.483 -0.285 8.474 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.617 -1.221 9.982 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.877 0.686 11.666 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.703 -1.085 11.686 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.700 -0.058 11.311 1.00 0.00 H new ATOM 598 N LEU A 46 1.978 -2.697 7.062 1.00 0.00 N ATOM 599 CA LEU A 46 2.464 -3.858 6.323 1.00 0.00 C ATOM 600 C LEU A 46 3.901 -4.187 6.713 1.00 0.00 C ATOM 601 O LEU A 46 4.318 -5.345 6.663 1.00 0.00 O ATOM 602 CB LEU A 46 2.377 -3.602 4.817 1.00 0.00 C ATOM 603 CG LEU A 46 0.977 -3.341 4.261 1.00 0.00 C ATOM 604 CD1 LEU A 46 1.053 -2.908 2.806 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.106 -4.580 4.406 1.00 0.00 C ATOM 0 H LEU A 46 1.613 -1.946 6.475 1.00 0.00 H new ATOM 0 HA LEU A 46 1.834 -4.710 6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.007 -2.745 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.798 -4.463 4.297 1.00 0.00 H new ATOM 0 HG LEU A 46 0.523 -2.533 4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.047 -2.727 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.640 -1.993 2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.526 -3.693 2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.887 -4.376 4.005 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.556 -5.407 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.024 -4.846 5.460 1.00 0.00 H new ATOM 616 N SER A 47 4.654 -3.162 7.101 1.00 0.00 N ATOM 617 CA SER A 47 6.045 -3.344 7.498 1.00 0.00 C ATOM 618 C SER A 47 6.158 -3.553 9.005 1.00 0.00 C ATOM 619 O SER A 47 7.141 -3.152 9.626 1.00 0.00 O ATOM 620 CB SER A 47 6.879 -2.132 7.076 1.00 0.00 C ATOM 621 OG SER A 47 8.154 -2.531 6.604 1.00 0.00 O ATOM 0 H SER A 47 4.324 -2.198 7.149 1.00 0.00 H new ATOM 0 HA SER A 47 6.427 -4.233 6.996 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.355 -1.580 6.296 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.996 -1.455 7.922 1.00 0.00 H new ATOM 0 HG SER A 47 8.667 -1.739 6.339 1.00 0.00 H new ATOM 626 N SER A 48 5.143 -4.184 9.586 1.00 0.00 N ATOM 627 CA SER A 48 5.124 -4.444 11.021 1.00 0.00 C ATOM 628 C SER A 48 5.282 -5.935 11.304 1.00 0.00 C ATOM 629 O SER A 48 4.776 -6.445 12.304 1.00 0.00 O ATOM 630 CB SER A 48 3.822 -3.931 11.638 1.00 0.00 C ATOM 631 OG SER A 48 3.880 -3.961 13.052 1.00 0.00 O ATOM 0 H SER A 48 4.323 -4.525 9.085 1.00 0.00 H new ATOM 0 HA SER A 48 5.963 -3.915 11.472 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.633 -2.912 11.301 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.987 -4.541 11.292 1.00 0.00 H new ATOM 0 HG SER A 48 4.182 -4.845 13.348 1.00 0.00 H new ATOM 636 N SER A 49 5.988 -6.629 10.418 1.00 0.00 N ATOM 637 CA SER A 49 6.209 -8.062 10.569 1.00 0.00 C ATOM 638 C SER A 49 4.953 -8.755 11.089 1.00 0.00 C ATOM 639 O SER A 49 5.027 -9.810 11.719 1.00 0.00 O ATOM 640 CB SER A 49 7.378 -8.321 11.522 1.00 0.00 C ATOM 641 OG SER A 49 7.947 -9.599 11.296 1.00 0.00 O ATOM 0 H SER A 49 6.417 -6.222 9.587 1.00 0.00 H new ATOM 0 HA SER A 49 6.449 -8.472 9.588 1.00 0.00 H new ATOM 0 HB2 SER A 49 8.139 -7.552 11.387 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.033 -8.250 12.553 1.00 0.00 H new ATOM 0 HG SER A 49 7.244 -10.281 11.331 1.00 0.00 H new ATOM 646 N SER A 50 3.799 -8.151 10.821 1.00 0.00 N ATOM 647 CA SER A 50 2.525 -8.706 11.264 1.00 0.00 C ATOM 648 C SER A 50 1.435 -7.639 11.254 1.00 0.00 C ATOM 649 O SER A 50 0.895 -7.257 12.292 1.00 0.00 O ATOM 650 CB SER A 50 2.664 -9.296 12.669 1.00 0.00 C ATOM 651 OG SER A 50 3.598 -8.562 13.441 1.00 0.00 O ATOM 0 H SER A 50 3.720 -7.278 10.300 1.00 0.00 H new ATOM 0 HA SER A 50 2.240 -9.498 10.571 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.694 -9.292 13.166 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.982 -10.336 12.600 1.00 0.00 H new ATOM 0 HG SER A 50 3.675 -7.653 13.084 1.00 0.00 H new ATOM 656 N PRO A 51 1.102 -7.146 10.051 1.00 0.00 N ATOM 657 CA PRO A 51 0.074 -6.117 9.875 1.00 0.00 C ATOM 658 C PRO A 51 -1.329 -6.646 10.155 1.00 0.00 C ATOM 659 O PRO A 51 -1.774 -7.613 9.536 1.00 0.00 O ATOM 660 CB PRO A 51 0.214 -5.724 8.402 1.00 0.00 C ATOM 661 CG PRO A 51 0.807 -6.922 7.745 1.00 0.00 C ATOM 662 CD PRO A 51 1.706 -7.554 8.771 1.00 0.00 C ATOM 0 HA PRO A 51 0.207 -5.285 10.566 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.753 -5.471 7.966 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.855 -4.850 8.285 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.030 -7.617 7.426 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.369 -6.641 6.854 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.734 -8.639 8.667 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.732 -7.199 8.680 1.00 0.00 H new ATOM 667 N LYS A 52 -2.022 -6.004 11.089 1.00 0.00 N ATOM 668 CA LYS A 52 -3.377 -6.408 11.449 1.00 0.00 C ATOM 669 C LYS A 52 -4.383 -5.321 11.085 1.00 0.00 C ATOM 670 O LYS A 52 -5.178 -5.483 10.158 1.00 0.00 O ATOM 671 CB LYS A 52 -3.458 -6.713 12.947 1.00 0.00 C ATOM 672 CG LYS A 52 -2.219 -7.399 13.496 1.00 0.00 C ATOM 673 CD LYS A 52 -2.056 -7.146 14.986 1.00 0.00 C ATOM 674 CE LYS A 52 -0.631 -7.417 15.444 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.582 -7.882 16.858 1.00 0.00 N ATOM 0 H LYS A 52 -1.668 -5.202 11.611 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.623 -7.309 10.887 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.619 -5.782 13.491 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.326 -7.345 13.134 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.285 -8.472 13.313 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.337 -7.039 12.966 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.322 -6.113 15.212 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.745 -7.782 15.542 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.179 -8.170 14.798 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.037 -6.509 15.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.406 -8.056 17.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.990 -7.153 17.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.128 -8.762 16.953 1.00 0.00 H new ATOM 685 N CYS A 53 -4.344 -4.215 11.819 1.00 0.00 N ATOM 686 CA CYS A 53 -5.253 -3.101 11.574 1.00 0.00 C ATOM 687 C CYS A 53 -5.369 -2.212 12.808 1.00 0.00 C ATOM 688 O CYS A 53 -6.123 -2.510 13.735 1.00 0.00 O ATOM 689 CB CYS A 53 -6.634 -3.622 11.174 1.00 0.00 C ATOM 690 SG CYS A 53 -7.988 -2.439 11.471 1.00 0.00 S ATOM 0 H CYS A 53 -3.692 -4.065 12.589 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.846 -2.505 10.757 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.620 -3.884 10.116 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.839 -4.539 11.726 1.00 0.00 H new ATOM 694 N THR A 54 -4.617 -1.115 12.814 1.00 0.00 N ATOM 695 CA THR A 54 -4.635 -0.183 13.934 1.00 0.00 C ATOM 696 C THR A 54 -6.016 -0.119 14.575 1.00 0.00 C ATOM 697 O THR A 54 -6.144 -0.118 15.798 1.00 0.00 O ATOM 698 CB THR A 54 -4.220 1.233 13.492 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.013 1.621 14.156 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.319 2.239 13.798 1.00 0.00 C ATOM 0 H THR A 54 -3.988 -0.851 12.056 1.00 0.00 H new ATOM 0 HA THR A 54 -3.916 -0.553 14.665 1.00 0.00 H new ATOM 0 HB THR A 54 -4.052 1.218 12.415 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.229 2.208 14.911 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.003 3.232 13.477 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.228 1.958 13.266 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.514 2.249 14.870 1.00 0.00 H new ATOM 708 N ALA A 55 -7.049 -0.065 13.740 1.00 0.00 N ATOM 709 CA ALA A 55 -8.422 -0.004 14.225 1.00 0.00 C ATOM 710 C ALA A 55 -8.693 -1.104 15.246 1.00 0.00 C ATOM 711 O ALA A 55 -8.705 -0.856 16.452 1.00 0.00 O ATOM 712 CB ALA A 55 -9.398 -0.108 13.063 1.00 0.00 C ATOM 0 H ALA A 55 -6.960 -0.062 12.724 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.564 0.957 14.719 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.419 -0.061 13.440 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.229 0.717 12.371 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.246 -1.054 12.544 1.00 0.00 H new ATOM 718 N CYS A 56 -8.908 -2.320 14.756 1.00 0.00 N ATOM 719 CA CYS A 56 -9.180 -3.458 15.625 1.00 0.00 C ATOM 720 C CYS A 56 -8.026 -4.456 15.590 1.00 0.00 C ATOM 721 O CYS A 56 -7.779 -5.168 16.564 1.00 0.00 O ATOM 722 CB CYS A 56 -10.479 -4.149 15.205 1.00 0.00 C ATOM 723 SG CYS A 56 -10.470 -4.774 13.494 1.00 0.00 S ATOM 0 H CYS A 56 -8.899 -2.543 13.761 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.287 -3.088 16.645 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.671 -4.981 15.883 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.305 -3.447 15.320 1.00 0.00 H new ATOM 727 N GLN A 57 -7.325 -4.502 14.462 1.00 0.00 N ATOM 728 CA GLN A 57 -6.198 -5.414 14.301 1.00 0.00 C ATOM 729 C GLN A 57 -6.675 -6.798 13.873 1.00 0.00 C ATOM 730 O GLN A 57 -7.103 -7.601 14.702 1.00 0.00 O ATOM 731 CB GLN A 57 -5.406 -5.515 15.605 1.00 0.00 C ATOM 732 CG GLN A 57 -5.334 -4.207 16.377 1.00 0.00 C ATOM 733 CD GLN A 57 -3.912 -3.799 16.704 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.440 -3.995 17.824 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.220 -3.229 15.725 1.00 0.00 N ATOM 0 H GLN A 57 -7.517 -3.920 13.647 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.549 -5.016 13.521 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.861 -6.276 16.239 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.394 -5.851 15.380 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.809 -3.419 15.793 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -5.902 -4.304 17.302 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.651 -3.086 14.812 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.257 -2.934 15.886 1.00 0.00 H new ATOM 742 N GLU A 58 -6.598 -7.070 12.574 1.00 0.00 N ATOM 743 CA GLU A 58 -7.022 -8.358 12.037 1.00 0.00 C ATOM 744 C GLU A 58 -6.004 -8.892 11.034 1.00 0.00 C ATOM 745 O GLU A 58 -5.420 -9.958 11.233 1.00 0.00 O ATOM 746 CB GLU A 58 -8.393 -8.229 11.369 1.00 0.00 C ATOM 747 CG GLU A 58 -9.508 -8.930 12.128 1.00 0.00 C ATOM 748 CD GLU A 58 -9.529 -10.426 11.885 1.00 0.00 C ATOM 749 OE1 GLU A 58 -8.441 -11.012 11.705 1.00 0.00 O ATOM 750 OE2 GLU A 58 -10.633 -11.011 11.874 1.00 0.00 O ATOM 0 H GLU A 58 -6.246 -6.416 11.875 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.093 -9.063 12.865 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.641 -7.172 11.269 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.337 -8.640 10.361 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.391 -8.741 13.195 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -10.467 -8.504 11.832 1.00 0.00 H new ATOM 755 N SER A 59 -5.796 -8.144 9.955 1.00 0.00 N ATOM 756 CA SER A 59 -4.852 -8.544 8.918 1.00 0.00 C ATOM 757 C SER A 59 -4.869 -7.554 7.757 1.00 0.00 C ATOM 758 O SER A 59 -5.928 -7.240 7.211 1.00 0.00 O ATOM 759 CB SER A 59 -5.183 -9.949 8.411 1.00 0.00 C ATOM 760 OG SER A 59 -4.160 -10.868 8.753 1.00 0.00 O ATOM 0 H SER A 59 -6.268 -7.258 9.776 1.00 0.00 H new ATOM 0 HA SER A 59 -3.853 -8.549 9.353 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.130 -10.279 8.837 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.311 -9.928 7.329 1.00 0.00 H new ATOM 0 HG SER A 59 -4.135 -10.983 9.726 1.00 0.00 H new ATOM 765 N ILE A 60 -3.690 -7.067 7.385 1.00 0.00 N ATOM 766 CA ILE A 60 -3.569 -6.114 6.289 1.00 0.00 C ATOM 767 C ILE A 60 -2.568 -6.600 5.246 1.00 0.00 C ATOM 768 O ILE A 60 -1.357 -6.472 5.427 1.00 0.00 O ATOM 769 CB ILE A 60 -3.136 -4.726 6.794 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.551 -4.538 8.254 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.736 -3.634 5.922 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.945 -3.314 8.903 1.00 0.00 C ATOM 0 H ILE A 60 -2.805 -7.317 7.827 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.555 -6.032 5.832 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.050 -4.656 6.733 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.637 -4.467 8.308 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.261 -5.422 8.822 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.421 -2.658 6.292 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.395 -3.760 4.895 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.824 -3.700 5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.283 -3.245 9.937 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.858 -3.391 8.881 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.256 -2.422 8.359 1.00 0.00 H new ATOM 783 N VAL A 61 -3.080 -7.157 4.154 1.00 0.00 N ATOM 784 CA VAL A 61 -2.232 -7.659 3.080 1.00 0.00 C ATOM 785 C VAL A 61 -2.557 -6.976 1.757 1.00 0.00 C ATOM 786 O VAL A 61 -3.697 -7.010 1.292 1.00 0.00 O ATOM 787 CB VAL A 61 -2.383 -9.183 2.911 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.715 -9.646 1.625 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.806 -9.912 4.114 1.00 0.00 C ATOM 0 H VAL A 61 -4.080 -7.272 3.989 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.203 -7.432 3.358 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.445 -9.421 2.847 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.832 -10.725 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.180 -9.148 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.654 -9.397 1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.921 -10.987 3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.748 -9.670 4.213 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.335 -9.602 5.015 1.00 0.00 H new ATOM 799 N LYS A 62 -1.548 -6.358 1.153 1.00 0.00 N ATOM 800 CA LYS A 62 -1.725 -5.667 -0.119 1.00 0.00 C ATOM 801 C LYS A 62 -2.584 -6.493 -1.071 1.00 0.00 C ATOM 802 O LYS A 62 -3.543 -5.987 -1.654 1.00 0.00 O ATOM 803 CB LYS A 62 -0.365 -5.381 -0.761 1.00 0.00 C ATOM 804 CG LYS A 62 0.588 -6.563 -0.721 1.00 0.00 C ATOM 805 CD LYS A 62 2.032 -6.120 -0.878 1.00 0.00 C ATOM 806 CE LYS A 62 2.983 -7.045 -0.131 1.00 0.00 C ATOM 807 NZ LYS A 62 4.379 -6.926 -0.634 1.00 0.00 N ATOM 0 H LYS A 62 -0.599 -6.321 1.524 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.234 -4.723 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.518 -5.083 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.097 -4.535 -0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.470 -7.095 0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.333 -7.264 -1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.295 -6.102 -1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.144 -5.102 -0.505 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.959 -6.809 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.645 -8.076 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.996 -7.571 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.407 -7.175 -1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.711 -5.948 -0.510 1.00 0.00 H new ATOM 817 N ASP A 63 -2.234 -7.766 -1.223 1.00 0.00 N ATOM 818 CA ASP A 63 -2.975 -8.663 -2.103 1.00 0.00 C ATOM 819 C ASP A 63 -4.455 -8.688 -1.732 1.00 0.00 C ATOM 820 O ASP A 63 -5.325 -8.667 -2.603 1.00 0.00 O ATOM 821 CB ASP A 63 -2.395 -10.075 -2.033 1.00 0.00 C ATOM 822 CG ASP A 63 -1.147 -10.232 -2.879 1.00 0.00 C ATOM 823 OD1 ASP A 63 -0.595 -9.200 -3.318 1.00 0.00 O ATOM 824 OD2 ASP A 63 -0.722 -11.384 -3.103 1.00 0.00 O ATOM 0 H ASP A 63 -1.442 -8.200 -0.748 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.881 -8.291 -3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.160 -10.317 -0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.147 -10.790 -2.365 1.00 0.00 H new ATOM 828 N LYS A 64 -4.733 -8.734 -0.434 1.00 0.00 N ATOM 829 CA LYS A 64 -6.106 -8.763 0.054 1.00 0.00 C ATOM 830 C LYS A 64 -6.654 -7.349 0.222 1.00 0.00 C ATOM 831 O LYS A 64 -7.782 -7.159 0.675 1.00 0.00 O ATOM 832 CB LYS A 64 -6.180 -9.511 1.388 1.00 0.00 C ATOM 833 CG LYS A 64 -5.492 -10.865 1.365 1.00 0.00 C ATOM 834 CD LYS A 64 -6.402 -11.962 1.889 1.00 0.00 C ATOM 835 CE LYS A 64 -5.626 -12.994 2.692 1.00 0.00 C ATOM 836 NZ LYS A 64 -6.380 -14.271 2.830 1.00 0.00 N ATOM 0 H LYS A 64 -4.025 -8.752 0.300 1.00 0.00 H new ATOM 0 HA LYS A 64 -6.716 -9.285 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.727 -8.896 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.226 -9.649 1.660 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.186 -11.101 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.585 -10.824 1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.180 -11.523 2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.902 -12.451 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.670 -13.188 2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.406 -12.594 3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.848 -14.924 3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.310 -14.081 3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.509 -14.701 1.892 1.00 0.00 H new ATOM 846 N VAL A 65 -5.847 -6.359 -0.147 1.00 0.00 N ATOM 847 CA VAL A 65 -6.251 -4.963 -0.041 1.00 0.00 C ATOM 848 C VAL A 65 -6.696 -4.415 -1.392 1.00 0.00 C ATOM 849 O VAL A 65 -6.002 -4.572 -2.396 1.00 0.00 O ATOM 850 CB VAL A 65 -5.108 -4.087 0.505 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.951 -2.829 -0.335 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.356 -3.737 1.964 1.00 0.00 C ATOM 0 H VAL A 65 -4.909 -6.499 -0.522 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.089 -4.929 0.655 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.179 -4.653 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.139 -2.223 0.066 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -4.724 -3.105 -1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.878 -2.256 -0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.539 -3.118 2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.295 -3.190 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.413 -4.652 2.553 1.00 0.00 H new ATOM 862 N PHE A 66 -7.858 -3.770 -1.410 1.00 0.00 N ATOM 863 CA PHE A 66 -8.396 -3.198 -2.639 1.00 0.00 C ATOM 864 C PHE A 66 -7.441 -2.159 -3.219 1.00 0.00 C ATOM 865 O PHE A 66 -7.643 -1.720 -4.350 1.00 0.00 O ATOM 866 CB PHE A 66 -9.762 -2.560 -2.373 1.00 0.00 C ATOM 867 CG PHE A 66 -10.886 -3.554 -2.311 1.00 0.00 C ATOM 868 CD1 PHE A 66 -11.436 -4.071 -3.474 1.00 0.00 C ATOM 869 CD2 PHE A 66 -11.391 -3.974 -1.092 1.00 0.00 C ATOM 870 CE1 PHE A 66 -12.471 -4.985 -3.419 1.00 0.00 C ATOM 871 CE2 PHE A 66 -12.426 -4.888 -1.031 1.00 0.00 C ATOM 872 CZ PHE A 66 -12.966 -5.395 -2.197 1.00 0.00 C ATOM 0 H PHE A 66 -8.445 -3.630 -0.588 1.00 0.00 H new ATOM 0 HA PHE A 66 -8.513 -4.003 -3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.721 -2.011 -1.432 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -9.973 -1.833 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -11.052 -3.756 -4.433 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -10.971 -3.582 -0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -12.893 -5.379 -4.332 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -12.812 -5.205 -0.073 1.00 0.00 H new ATOM 0 HZ PHE A 66 -13.774 -6.111 -2.153 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.249 7.435 7.532 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.079 -3.464 11.784 1.00 0.00 ZN