USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 MET CE :methyl 162:sc= -0.0999 (180deg=-0.637) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl 174:sc= -0.571 (180deg=-0.733) USER MOD Single : A 0 MET N :NH3+ -163:sc=-0.00869 (180deg=-0.293) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.7 K(o=1.7,f=-7.1!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= -0.0815 (180deg=-0.118) USER MOD Single : A 19 ASN : amide:sc= -0.395 K(o=-0.4,f=-3.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -161:sc= 0 (180deg=-0.307) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0259 (180deg=-0.279) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.707 K(o=0.71,f=-3.4!) USER MOD Single : A 46 SER OG : rot -23:sc= 1.07 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0196 K(o=0.02,f=-3.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.47! USER MOD Single : A 60 ASN : amide:sc= -2.87! C(o=-2.9!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -9.965 11.838 -1.017 1.00 0.00 N ATOM 2 CA MET A 0 -9.595 10.895 0.023 1.00 0.00 C ATOM 3 C MET A 0 -10.051 9.479 -0.333 1.00 0.00 C ATOM 4 O MET A 0 -11.140 9.056 0.054 1.00 0.00 O ATOM 5 CB MET A 0 -10.194 11.328 1.360 1.00 0.00 C ATOM 6 CG MET A 0 -9.672 12.661 1.882 1.00 0.00 C ATOM 7 SD MET A 0 -10.517 13.199 3.382 1.00 0.00 S ATOM 8 CE MET A 0 -9.911 11.996 4.561 1.00 0.00 C ATOM 0 H1 MET A 0 -9.412 12.712 -0.906 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.770 11.421 -1.949 1.00 0.00 H new ATOM 0 H3 MET A 0 -10.979 12.058 -0.942 1.00 0.00 H new ATOM 0 HA MET A 0 -8.508 10.887 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 0 -11.277 11.392 1.255 1.00 0.00 H new ATOM 0 HB3 MET A 0 -9.990 10.556 2.102 1.00 0.00 H new ATOM 0 HG2 MET A 0 -8.604 12.575 2.082 1.00 0.00 H new ATOM 0 HG3 MET A 0 -9.792 13.421 1.110 1.00 0.00 H new ATOM 0 HE1 MET A 0 -10.259 12.258 5.560 1.00 0.00 H new ATOM 0 HE2 MET A 0 -10.283 11.007 4.295 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.821 11.990 4.547 1.00 0.00 H new ATOM 21 N LEU A 1 -9.196 8.783 -1.068 1.00 0.00 N ATOM 22 CA LEU A 1 -9.583 7.523 -1.678 1.00 0.00 C ATOM 23 C LEU A 1 -9.749 6.463 -0.586 1.00 0.00 C ATOM 24 O LEU A 1 -9.588 6.756 0.598 1.00 0.00 O ATOM 25 CB LEU A 1 -8.543 7.085 -2.716 1.00 0.00 C ATOM 26 CG LEU A 1 -8.402 8.013 -3.930 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.582 7.331 -5.017 1.00 0.00 C ATOM 28 CD2 LEU A 1 -9.784 8.382 -4.451 1.00 0.00 C ATOM 0 H LEU A 1 -8.235 9.069 -1.255 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.533 7.649 -2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.573 7.006 -2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.804 6.087 -3.069 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.883 8.924 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.488 7.998 -5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.591 7.095 -4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.080 6.412 -5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.684 9.041 -5.313 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.315 7.477 -4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.344 8.892 -3.667 1.00 0.00 H new ATOM 40 N LYS A 2 -10.067 5.253 -1.024 1.00 0.00 N ATOM 41 CA LYS A 2 -10.126 4.121 -0.117 1.00 0.00 C ATOM 42 C LYS A 2 -9.083 3.082 -0.536 1.00 0.00 C ATOM 43 O LYS A 2 -9.031 2.685 -1.700 1.00 0.00 O ATOM 44 CB LYS A 2 -11.527 3.508 -0.100 1.00 0.00 C ATOM 45 CG LYS A 2 -12.050 3.098 -1.471 1.00 0.00 C ATOM 46 CD LYS A 2 -13.483 2.594 -1.387 1.00 0.00 C ATOM 47 CE LYS A 2 -14.038 2.269 -2.767 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.460 1.837 -2.707 1.00 0.00 N ATOM 0 H LYS A 2 -10.286 5.033 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.905 4.463 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.520 2.633 0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.219 4.226 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.000 3.949 -2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.412 2.319 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.521 1.704 -0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.108 3.348 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.952 3.146 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.438 1.481 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.799 1.625 -3.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.539 0.985 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.037 2.598 -2.296 1.00 0.00 H new ATOM 61 N CYS A 3 -8.280 2.671 0.433 1.00 0.00 N ATOM 62 CA CYS A 3 -7.265 1.662 0.187 1.00 0.00 C ATOM 63 C CYS A 3 -7.534 0.472 1.109 1.00 0.00 C ATOM 64 O CYS A 3 -8.311 0.580 2.057 1.00 0.00 O ATOM 65 CB CYS A 3 -5.853 2.222 0.377 1.00 0.00 C ATOM 66 SG CYS A 3 -5.491 3.733 -0.590 1.00 0.00 S ATOM 0 H CYS A 3 -8.312 3.019 1.391 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.320 1.335 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.703 2.439 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.132 1.451 0.104 1.00 0.00 H new ATOM 71 N ASN A 4 -6.879 -0.636 0.800 1.00 0.00 N ATOM 72 CA ASN A 4 -7.154 -1.886 1.488 1.00 0.00 C ATOM 73 C ASN A 4 -6.131 -2.082 2.609 1.00 0.00 C ATOM 74 O ASN A 4 -4.963 -1.726 2.457 1.00 0.00 O ATOM 75 CB ASN A 4 -7.149 -3.069 0.537 1.00 0.00 C ATOM 76 CG ASN A 4 -8.331 -3.105 -0.391 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.423 -2.628 -0.057 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.144 -3.739 -1.520 1.00 0.00 N ATOM 0 H ASN A 4 -6.157 -0.695 0.081 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.155 -1.831 1.915 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.234 -3.044 -0.055 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.127 -3.991 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.919 -3.859 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.223 -4.114 -1.748 1.00 0.00 H new ATOM 85 N LYS A 5 -6.607 -2.649 3.708 1.00 0.00 N ATOM 86 CA LYS A 5 -5.720 -3.047 4.789 1.00 0.00 C ATOM 87 C LYS A 5 -5.026 -4.357 4.415 1.00 0.00 C ATOM 88 O LYS A 5 -5.286 -4.921 3.353 1.00 0.00 O ATOM 89 CB LYS A 5 -6.492 -3.197 6.100 1.00 0.00 C ATOM 90 CG LYS A 5 -7.154 -1.917 6.590 1.00 0.00 C ATOM 91 CD LYS A 5 -8.092 -2.190 7.757 1.00 0.00 C ATOM 92 CE LYS A 5 -7.330 -2.683 8.978 1.00 0.00 C ATOM 93 NZ LYS A 5 -8.234 -2.946 10.131 1.00 0.00 N ATOM 0 H LYS A 5 -7.595 -2.842 3.873 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.968 -2.272 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.258 -3.961 5.971 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.810 -3.557 6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.389 -1.203 6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.711 -1.458 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.636 -1.280 8.009 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.833 -2.934 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.791 -3.596 8.725 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.584 -1.941 9.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.675 -3.280 10.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.730 -2.069 10.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.930 -3.673 9.868 1.00 0.00 H new ATOM 106 N LEU A 6 -4.155 -4.805 5.308 1.00 0.00 N ATOM 107 CA LEU A 6 -3.625 -6.154 5.226 1.00 0.00 C ATOM 108 C LEU A 6 -4.782 -7.147 5.094 1.00 0.00 C ATOM 109 O LEU A 6 -4.676 -8.135 4.371 1.00 0.00 O ATOM 110 CB LEU A 6 -2.701 -6.442 6.412 1.00 0.00 C ATOM 111 CG LEU A 6 -2.044 -7.822 6.431 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.190 -8.040 5.182 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.241 -8.029 7.718 1.00 0.00 C ATOM 0 H LEU A 6 -3.803 -4.256 6.092 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.006 -6.264 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.915 -5.687 6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.274 -6.322 7.331 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.832 -8.575 6.418 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.734 -9.029 5.221 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.818 -7.965 4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.408 -7.282 5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.784 -9.018 7.706 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.462 -7.270 7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.905 -7.946 8.578 1.00 0.00 H new ATOM 125 N VAL A 7 -5.860 -6.845 5.802 1.00 0.00 N ATOM 126 CA VAL A 7 -7.099 -7.585 5.631 1.00 0.00 C ATOM 127 C VAL A 7 -7.812 -7.091 4.371 1.00 0.00 C ATOM 128 O VAL A 7 -8.168 -5.916 4.275 1.00 0.00 O ATOM 129 CB VAL A 7 -8.030 -7.438 6.849 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.335 -8.184 6.615 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.345 -7.949 8.108 1.00 0.00 C ATOM 0 H VAL A 7 -5.901 -6.098 6.495 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.851 -8.642 5.534 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.256 -6.380 6.984 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.981 -8.069 7.486 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.835 -7.776 5.736 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.126 -9.242 6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.017 -7.837 8.959 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.090 -9.001 7.982 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.436 -7.375 8.286 1.00 0.00 H new ATOM 141 N PRO A 8 -8.006 -8.034 3.410 1.00 0.00 N ATOM 142 CA PRO A 8 -8.377 -7.660 2.058 1.00 0.00 C ATOM 143 C PRO A 8 -9.876 -7.371 1.960 1.00 0.00 C ATOM 144 O PRO A 8 -10.368 -6.969 0.906 1.00 0.00 O ATOM 145 CB PRO A 8 -7.962 -8.868 1.212 1.00 0.00 C ATOM 146 CG PRO A 8 -7.979 -10.013 2.167 1.00 0.00 C ATOM 147 CD PRO A 8 -7.529 -9.441 3.485 1.00 0.00 C ATOM 0 HA PRO A 8 -7.892 -6.744 1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.653 -9.030 0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.972 -8.728 0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.977 -10.444 2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.313 -10.810 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.968 -9.973 4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.447 -9.496 3.602 1.00 0.00 H new ATOM 155 N ILE A 9 -10.563 -7.589 3.072 1.00 0.00 N ATOM 156 CA ILE A 9 -11.997 -7.363 3.124 1.00 0.00 C ATOM 157 C ILE A 9 -12.290 -6.174 4.041 1.00 0.00 C ATOM 158 O ILE A 9 -13.406 -6.027 4.534 1.00 0.00 O ATOM 159 CB ILE A 9 -12.756 -8.605 3.623 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.299 -8.979 5.035 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.555 -9.771 2.668 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.190 -9.992 5.717 1.00 0.00 C ATOM 0 H ILE A 9 -10.152 -7.920 3.945 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.342 -7.151 2.112 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.820 -8.370 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.285 -9.376 4.985 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.258 -8.076 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.099 -10.641 3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.929 -9.501 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.493 -10.008 2.602 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.802 -10.206 6.713 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.200 -9.591 5.800 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.212 -10.911 5.131 1.00 0.00 H new ATOM 174 N ALA A 10 -11.266 -5.355 4.241 1.00 0.00 N ATOM 175 CA ALA A 10 -11.419 -4.147 5.032 1.00 0.00 C ATOM 176 C ALA A 10 -10.569 -3.031 4.420 1.00 0.00 C ATOM 177 O ALA A 10 -9.401 -3.240 4.098 1.00 0.00 O ATOM 178 CB ALA A 10 -11.040 -4.437 6.486 1.00 0.00 C ATOM 0 H ALA A 10 -10.328 -5.505 3.869 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.457 -3.813 5.026 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.155 -3.530 7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.691 -5.216 6.883 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.004 -4.772 6.532 1.00 0.00 H new ATOM 184 N TYR A 11 -11.191 -1.870 4.275 1.00 0.00 N ATOM 185 CA TYR A 11 -10.508 -0.723 3.701 1.00 0.00 C ATOM 186 C TYR A 11 -10.390 0.411 4.721 1.00 0.00 C ATOM 187 O TYR A 11 -11.156 0.469 5.682 1.00 0.00 O ATOM 188 CB TYR A 11 -11.245 -0.236 2.451 1.00 0.00 C ATOM 189 CG TYR A 11 -12.663 0.220 2.714 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.940 1.545 3.020 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.720 -0.675 2.651 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.234 1.966 3.261 1.00 0.00 C ATOM 193 CE2 TYR A 11 -15.018 -0.265 2.889 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.270 1.057 3.194 1.00 0.00 C ATOM 195 OH TYR A 11 -16.561 1.472 3.431 1.00 0.00 O ATOM 0 H TYR A 11 -12.160 -1.699 4.545 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.502 -1.034 3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.685 0.588 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.263 -1.040 1.715 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.131 2.259 3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.526 -1.710 2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.433 3.000 3.500 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.830 -0.975 2.837 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.171 0.710 3.343 1.00 0.00 H new ATOM 205 N LYS A 12 -9.423 1.285 4.478 1.00 0.00 N ATOM 206 CA LYS A 12 -9.318 2.516 5.242 1.00 0.00 C ATOM 207 C LYS A 12 -9.476 3.712 4.301 1.00 0.00 C ATOM 208 O LYS A 12 -9.119 3.632 3.127 1.00 0.00 O ATOM 209 CB LYS A 12 -7.981 2.583 5.984 1.00 0.00 C ATOM 210 CG LYS A 12 -7.770 1.471 7.002 1.00 0.00 C ATOM 211 CD LYS A 12 -6.339 1.458 7.518 1.00 0.00 C ATOM 212 CE LYS A 12 -6.092 2.598 8.495 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.751 2.502 9.135 1.00 0.00 N ATOM 0 H LYS A 12 -8.706 1.164 3.763 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.112 2.541 5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.172 2.549 5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.910 3.544 6.494 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.459 1.604 7.837 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.003 0.509 6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.136 0.506 8.008 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.647 1.539 6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.176 3.550 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.863 2.589 9.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.623 3.297 9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.679 1.605 9.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.013 2.536 8.403 1.00 0.00 H new ATOM 226 N THR A 13 -10.012 4.791 4.852 1.00 0.00 N ATOM 227 CA THR A 13 -10.064 6.052 4.131 1.00 0.00 C ATOM 228 C THR A 13 -8.711 6.762 4.199 1.00 0.00 C ATOM 229 O THR A 13 -8.119 6.876 5.271 1.00 0.00 O ATOM 230 CB THR A 13 -11.159 6.979 4.692 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.429 6.318 4.623 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.220 8.273 3.896 1.00 0.00 C ATOM 0 H THR A 13 -10.414 4.818 5.789 1.00 0.00 H new ATOM 0 HA THR A 13 -10.305 5.824 3.093 1.00 0.00 H new ATOM 0 HB THR A 13 -10.920 7.214 5.729 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.125 6.908 4.982 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.999 8.916 4.306 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.259 8.783 3.957 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.446 8.049 2.854 1.00 0.00 H new ATOM 240 N CYS A 14 -8.260 7.221 3.040 1.00 0.00 N ATOM 241 CA CYS A 14 -6.966 7.872 2.946 1.00 0.00 C ATOM 242 C CYS A 14 -7.061 9.231 3.641 1.00 0.00 C ATOM 243 O CYS A 14 -8.119 9.858 3.648 1.00 0.00 O ATOM 244 CB CYS A 14 -6.759 8.033 1.440 1.00 0.00 C ATOM 245 SG CYS A 14 -6.481 6.482 0.552 1.00 0.00 S ATOM 0 H CYS A 14 -8.769 7.154 2.159 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.146 7.326 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.633 8.528 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.907 8.691 1.271 1.00 0.00 H new ATOM 250 N PRO A 15 -5.910 9.660 4.226 1.00 0.00 N ATOM 251 CA PRO A 15 -5.850 10.940 4.910 1.00 0.00 C ATOM 252 C PRO A 15 -5.847 12.096 3.910 1.00 0.00 C ATOM 253 O PRO A 15 -5.487 11.918 2.748 1.00 0.00 O ATOM 254 CB PRO A 15 -4.550 10.866 5.718 1.00 0.00 C ATOM 255 CG PRO A 15 -3.668 9.965 4.925 1.00 0.00 C ATOM 256 CD PRO A 15 -4.588 8.934 4.325 1.00 0.00 C ATOM 0 HA PRO A 15 -6.714 11.125 5.548 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.102 11.852 5.841 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.726 10.469 6.718 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.137 10.517 4.149 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.913 9.498 5.557 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.237 8.603 3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.663 8.047 4.954 1.00 0.00 H new ATOM 264 N GLU A 16 -6.252 13.259 4.399 1.00 0.00 N ATOM 265 CA GLU A 16 -6.288 14.450 3.565 1.00 0.00 C ATOM 266 C GLU A 16 -4.904 14.725 2.974 1.00 0.00 C ATOM 267 O GLU A 16 -3.902 14.690 3.685 1.00 0.00 O ATOM 268 CB GLU A 16 -6.776 15.656 4.372 1.00 0.00 C ATOM 269 CG GLU A 16 -6.882 16.946 3.570 1.00 0.00 C ATOM 270 CD GLU A 16 -7.413 18.071 4.415 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.702 17.840 5.564 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.422 19.185 3.946 1.00 0.00 O ATOM 0 H GLU A 16 -6.558 13.403 5.361 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.988 14.280 2.747 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.753 15.424 4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.097 15.817 5.209 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.901 17.215 3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.537 16.791 2.713 1.00 0.00 H new ATOM 280 N GLY A 17 -4.894 14.991 1.676 1.00 0.00 N ATOM 281 CA GLY A 17 -3.651 15.280 0.981 1.00 0.00 C ATOM 282 C GLY A 17 -3.061 14.011 0.362 1.00 0.00 C ATOM 283 O GLY A 17 -2.228 14.084 -0.539 1.00 0.00 O ATOM 0 H GLY A 17 -5.727 15.012 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.830 16.020 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.934 15.717 1.677 1.00 0.00 H new ATOM 287 N LYS A 18 -3.517 12.876 0.873 1.00 0.00 N ATOM 288 CA LYS A 18 -3.104 11.593 0.330 1.00 0.00 C ATOM 289 C LYS A 18 -4.176 11.082 -0.636 1.00 0.00 C ATOM 290 O LYS A 18 -5.356 11.391 -0.476 1.00 0.00 O ATOM 291 CB LYS A 18 -2.858 10.581 1.450 1.00 0.00 C ATOM 292 CG LYS A 18 -1.611 10.852 2.280 1.00 0.00 C ATOM 293 CD LYS A 18 -1.666 12.227 2.930 1.00 0.00 C ATOM 294 CE LYS A 18 -0.543 12.408 3.941 1.00 0.00 C ATOM 295 NZ LYS A 18 0.797 12.187 3.332 1.00 0.00 N ATOM 0 H LYS A 18 -4.168 12.819 1.656 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.166 11.721 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.725 10.571 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.779 9.586 1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.511 10.087 3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.727 10.783 1.646 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.594 12.997 2.162 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.628 12.359 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.590 13.414 4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.684 11.712 4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.535 12.370 4.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.870 11.204 3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.923 12.833 2.527 1.00 0.00 H new ATOM 308 N ASN A 19 -3.727 10.312 -1.615 1.00 0.00 N ATOM 309 CA ASN A 19 -4.608 9.869 -2.681 1.00 0.00 C ATOM 310 C ASN A 19 -4.359 8.385 -2.960 1.00 0.00 C ATOM 311 O ASN A 19 -5.297 7.592 -3.001 1.00 0.00 O ATOM 312 CB ASN A 19 -4.427 10.694 -3.943 1.00 0.00 C ATOM 313 CG ASN A 19 -5.340 10.289 -5.067 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.176 9.223 -5.674 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.248 11.169 -5.402 1.00 0.00 N ATOM 0 H ASN A 19 -2.764 9.983 -1.693 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.639 10.010 -2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.599 11.744 -3.708 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.393 10.608 -4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.862 10.991 -6.197 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.342 12.033 -4.868 1.00 0.00 H new ATOM 322 N LEU A 20 -3.088 8.055 -3.143 1.00 0.00 N ATOM 323 CA LEU A 20 -2.725 6.826 -3.825 1.00 0.00 C ATOM 324 C LEU A 20 -2.748 5.668 -2.825 1.00 0.00 C ATOM 325 O LEU A 20 -2.639 5.882 -1.619 1.00 0.00 O ATOM 326 CB LEU A 20 -1.344 6.959 -4.481 1.00 0.00 C ATOM 327 CG LEU A 20 -1.162 8.196 -5.370 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.284 8.291 -5.840 1.00 0.00 C ATOM 329 CD2 LEU A 20 -2.109 8.113 -6.556 1.00 0.00 C ATOM 0 H LEU A 20 -2.297 8.619 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.447 6.625 -4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.587 6.980 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.157 6.069 -5.081 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.395 9.094 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.405 9.172 -6.471 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.943 8.371 -4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.540 7.398 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.979 8.992 -7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.890 7.215 -7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.138 8.072 -6.198 1.00 0.00 H new ATOM 341 N CYS A 21 -2.890 4.465 -3.363 1.00 0.00 N ATOM 342 CA CYS A 21 -2.887 3.270 -2.538 1.00 0.00 C ATOM 343 C CYS A 21 -1.566 2.531 -2.768 1.00 0.00 C ATOM 344 O CYS A 21 -1.180 2.284 -3.908 1.00 0.00 O ATOM 345 CB CYS A 21 -4.096 2.380 -2.825 1.00 0.00 C ATOM 346 SG CYS A 21 -5.718 3.160 -2.503 1.00 0.00 S ATOM 0 H CYS A 21 -3.008 4.293 -4.361 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.968 3.551 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.060 2.068 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.016 1.477 -2.219 1.00 0.00 H new ATOM 351 N TYR A 22 -0.911 2.199 -1.664 1.00 0.00 N ATOM 352 CA TYR A 22 0.379 1.535 -1.731 1.00 0.00 C ATOM 353 C TYR A 22 0.346 0.195 -0.992 1.00 0.00 C ATOM 354 O TYR A 22 -0.446 0.012 -0.068 1.00 0.00 O ATOM 355 CB TYR A 22 1.472 2.434 -1.150 1.00 0.00 C ATOM 356 CG TYR A 22 1.511 2.453 0.362 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.240 1.508 1.068 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.820 3.419 1.079 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.279 1.521 2.449 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.852 3.441 2.459 1.00 0.00 C ATOM 361 CZ TYR A 22 1.583 2.491 3.141 1.00 0.00 C ATOM 362 OH TYR A 22 1.618 2.509 4.516 1.00 0.00 O ATOM 0 H TYR A 22 -1.250 2.378 -0.719 1.00 0.00 H new ATOM 0 HA TYR A 22 0.604 1.340 -2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.440 2.101 -1.524 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.323 3.451 -1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.787 0.749 0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.248 4.166 0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.851 0.777 2.984 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.307 4.199 3.002 1.00 0.00 H new ATOM 0 HH TYR A 22 1.077 3.256 4.847 1.00 0.00 H new ATOM 372 N LYS A 23 1.217 -0.705 -1.424 1.00 0.00 N ATOM 373 CA LYS A 23 1.415 -1.956 -0.712 1.00 0.00 C ATOM 374 C LYS A 23 2.914 -2.206 -0.535 1.00 0.00 C ATOM 375 O LYS A 23 3.718 -1.795 -1.372 1.00 0.00 O ATOM 376 CB LYS A 23 0.756 -3.117 -1.459 1.00 0.00 C ATOM 377 CG LYS A 23 1.257 -3.314 -2.883 1.00 0.00 C ATOM 378 CD LYS A 23 0.654 -4.560 -3.515 1.00 0.00 C ATOM 379 CE LYS A 23 -0.867 -4.522 -3.473 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.472 -5.704 -4.145 1.00 0.00 N ATOM 0 H LYS A 23 1.793 -0.593 -2.258 1.00 0.00 H new ATOM 0 HA LYS A 23 0.946 -1.886 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.924 -4.036 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.321 -2.951 -1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.004 -2.440 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.344 -3.395 -2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.989 -4.644 -4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.012 -5.446 -2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.200 -4.484 -2.436 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.221 -3.610 -3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.509 -5.639 -4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.175 -5.727 -5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.156 -6.573 -3.670 1.00 0.00 H new ATOM 393 N MET A 24 3.244 -2.876 0.558 1.00 0.00 N ATOM 394 CA MET A 24 4.636 -3.132 0.886 1.00 0.00 C ATOM 395 C MET A 24 4.951 -4.628 0.812 1.00 0.00 C ATOM 396 O MET A 24 4.155 -5.456 1.251 1.00 0.00 O ATOM 397 CB MET A 24 4.957 -2.587 2.277 1.00 0.00 C ATOM 398 CG MET A 24 4.904 -1.070 2.386 1.00 0.00 C ATOM 399 SD MET A 24 5.170 -0.484 4.071 1.00 0.00 S ATOM 400 CE MET A 24 6.797 -1.151 4.409 1.00 0.00 C ATOM 0 H MET A 24 2.572 -3.250 1.228 1.00 0.00 H new ATOM 0 HA MET A 24 5.260 -2.620 0.154 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.255 -3.015 2.992 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.952 -2.925 2.566 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.660 -0.636 1.731 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.935 -0.718 2.032 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.236 -0.628 5.259 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.714 -2.213 4.641 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.433 -1.019 3.534 1.00 0.00 H new ATOM 410 N PHE A 25 6.114 -4.928 0.253 1.00 0.00 N ATOM 411 CA PHE A 25 6.608 -6.296 0.243 1.00 0.00 C ATOM 412 C PHE A 25 7.904 -6.414 1.050 1.00 0.00 C ATOM 413 O PHE A 25 8.506 -5.407 1.415 1.00 0.00 O ATOM 414 CB PHE A 25 6.894 -6.658 -1.216 1.00 0.00 C ATOM 415 CG PHE A 25 5.657 -6.631 -2.116 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.251 -5.461 -2.680 1.00 0.00 C ATOM 417 CD2 PHE A 25 4.965 -7.776 -2.356 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.105 -5.436 -3.515 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.819 -7.751 -3.192 1.00 0.00 C ATOM 420 CZ PHE A 25 3.412 -6.582 -3.754 1.00 0.00 C ATOM 0 H PHE A 25 6.728 -4.249 -0.196 1.00 0.00 H new ATOM 0 HA PHE A 25 5.870 -6.963 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.635 -5.965 -1.613 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.336 -7.654 -1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.802 -4.551 -2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.288 -8.705 -1.910 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.782 -4.507 -3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.270 -8.661 -3.382 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.539 -6.563 -4.390 1.00 0.00 H new ATOM 430 N MET A 26 8.294 -7.655 1.300 1.00 0.00 N ATOM 431 CA MET A 26 9.636 -7.934 1.783 1.00 0.00 C ATOM 432 C MET A 26 10.403 -8.815 0.793 1.00 0.00 C ATOM 433 O MET A 26 9.833 -9.730 0.201 1.00 0.00 O ATOM 434 CB MET A 26 9.570 -8.602 3.155 1.00 0.00 C ATOM 435 CG MET A 26 8.969 -7.733 4.250 1.00 0.00 C ATOM 436 SD MET A 26 8.931 -8.561 5.853 1.00 0.00 S ATOM 437 CE MET A 26 8.191 -7.290 6.873 1.00 0.00 C ATOM 0 H MET A 26 7.705 -8.478 1.177 1.00 0.00 H new ATOM 0 HA MET A 26 10.172 -6.989 1.876 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.984 -9.517 3.072 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.577 -8.894 3.452 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.546 -6.812 4.335 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.955 -7.449 3.968 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.401 -7.497 7.922 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.608 -6.319 6.604 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.113 -7.278 6.714 1.00 0.00 H new ATOM 447 N MET A 27 11.683 -8.509 0.648 1.00 0.00 N ATOM 448 CA MET A 27 12.491 -9.141 -0.380 1.00 0.00 C ATOM 449 C MET A 27 12.295 -10.659 -0.375 1.00 0.00 C ATOM 450 O MET A 27 12.381 -11.303 -1.419 1.00 0.00 O ATOM 451 CB MET A 27 13.964 -8.793 -0.178 1.00 0.00 C ATOM 452 CG MET A 27 14.343 -7.384 -0.613 1.00 0.00 C ATOM 453 SD MET A 27 14.033 -7.090 -2.366 1.00 0.00 S ATOM 454 CE MET A 27 15.267 -8.153 -3.110 1.00 0.00 C ATOM 0 H MET A 27 12.181 -7.831 1.225 1.00 0.00 H new ATOM 0 HA MET A 27 12.169 -8.763 -1.350 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.212 -8.914 0.877 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.573 -9.507 -0.732 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.779 -6.662 -0.022 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.399 -7.214 -0.401 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.375 -7.902 -4.165 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.222 -8.011 -2.604 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.957 -9.193 -3.014 1.00 0.00 H new ATOM 464 N SER A 28 12.033 -11.186 0.813 1.00 0.00 N ATOM 465 CA SER A 28 11.657 -12.583 0.945 1.00 0.00 C ATOM 466 C SER A 28 10.318 -12.832 0.247 1.00 0.00 C ATOM 467 O SER A 28 10.260 -13.538 -0.759 1.00 0.00 O ATOM 468 CB SER A 28 11.587 -12.971 2.409 1.00 0.00 C ATOM 469 OG SER A 28 11.232 -14.315 2.581 1.00 0.00 O ATOM 0 H SER A 28 12.074 -10.670 1.692 1.00 0.00 H new ATOM 0 HA SER A 28 12.414 -13.204 0.466 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.554 -12.789 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.861 -12.337 2.918 1.00 0.00 H new ATOM 0 HG SER A 28 11.200 -14.525 3.538 1.00 0.00 H new ATOM 475 N ASP A 29 9.275 -12.238 0.810 1.00 0.00 N ATOM 476 CA ASP A 29 7.928 -12.463 0.310 1.00 0.00 C ATOM 477 C ASP A 29 7.576 -11.371 -0.702 1.00 0.00 C ATOM 478 O ASP A 29 6.914 -10.393 -0.361 1.00 0.00 O ATOM 479 CB ASP A 29 6.916 -12.484 1.457 1.00 0.00 C ATOM 480 CG ASP A 29 5.501 -12.862 1.042 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.307 -13.187 -0.106 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.661 -12.976 1.902 1.00 0.00 O ATOM 0 H ASP A 29 9.335 -11.603 1.606 1.00 0.00 H new ATOM 0 HA ASP A 29 7.889 -13.435 -0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.259 -13.188 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.894 -11.499 1.923 1.00 0.00 H new ATOM 488 N LEU A 30 8.038 -11.575 -1.928 1.00 0.00 N ATOM 489 CA LEU A 30 7.662 -10.698 -3.024 1.00 0.00 C ATOM 490 C LEU A 30 6.255 -11.060 -3.502 1.00 0.00 C ATOM 491 O LEU A 30 5.599 -10.264 -4.170 1.00 0.00 O ATOM 492 CB LEU A 30 8.676 -10.803 -4.169 1.00 0.00 C ATOM 493 CG LEU A 30 9.859 -9.829 -4.086 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.858 -9.122 -2.738 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.160 -10.590 -4.295 1.00 0.00 C ATOM 0 H LEU A 30 8.669 -12.334 -2.186 1.00 0.00 H new ATOM 0 HA LEU A 30 7.662 -9.665 -2.677 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.065 -11.821 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.154 -10.636 -5.111 1.00 0.00 H new ATOM 0 HG LEU A 30 9.765 -9.075 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.701 -8.433 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.928 -8.567 -2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.945 -9.860 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.000 -9.898 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.263 -11.353 -3.523 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.150 -11.065 -5.276 1.00 0.00 H new ATOM 507 N THR A 31 5.833 -12.262 -3.139 1.00 0.00 N ATOM 508 CA THR A 31 4.594 -12.810 -3.666 1.00 0.00 C ATOM 509 C THR A 31 3.390 -12.088 -3.059 1.00 0.00 C ATOM 510 O THR A 31 2.455 -11.726 -3.772 1.00 0.00 O ATOM 511 CB THR A 31 4.479 -14.320 -3.387 1.00 0.00 C ATOM 512 OG1 THR A 31 5.575 -15.007 -4.005 1.00 0.00 O ATOM 513 CG2 THR A 31 3.170 -14.866 -3.935 1.00 0.00 C ATOM 0 H THR A 31 6.326 -12.872 -2.487 1.00 0.00 H new ATOM 0 HA THR A 31 4.605 -12.659 -4.745 1.00 0.00 H new ATOM 0 HB THR A 31 4.503 -14.478 -2.309 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.502 -15.968 -3.825 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.107 -15.934 -3.728 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.334 -14.354 -3.458 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.130 -14.702 -5.012 1.00 0.00 H new ATOM 521 N ILE A 32 3.452 -11.898 -1.750 1.00 0.00 N ATOM 522 CA ILE A 32 2.331 -11.327 -1.022 1.00 0.00 C ATOM 523 C ILE A 32 2.817 -10.136 -0.196 1.00 0.00 C ATOM 524 O ILE A 32 3.752 -10.264 0.594 1.00 0.00 O ATOM 525 CB ILE A 32 1.657 -12.360 -0.100 1.00 0.00 C ATOM 526 CG1 ILE A 32 1.019 -13.479 -0.928 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.619 -11.688 0.783 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.108 -13.011 -1.821 1.00 0.00 C ATOM 0 H ILE A 32 4.261 -12.129 -1.174 1.00 0.00 H new ATOM 0 HA ILE A 32 1.588 -11.002 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 32 2.419 -12.800 0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.788 -13.946 -1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.641 -14.247 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.153 -12.433 1.428 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.101 -10.927 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.143 -11.221 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.509 -13.859 -2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.897 -12.571 -1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.268 -12.265 -2.521 1.00 0.00 H new ATOM 540 N PRO A 33 2.145 -8.973 -0.409 1.00 0.00 N ATOM 541 CA PRO A 33 2.461 -7.775 0.347 1.00 0.00 C ATOM 542 C PRO A 33 2.013 -7.909 1.802 1.00 0.00 C ATOM 543 O PRO A 33 1.131 -8.708 2.113 1.00 0.00 O ATOM 544 CB PRO A 33 1.711 -6.661 -0.392 1.00 0.00 C ATOM 545 CG PRO A 33 0.542 -7.348 -1.011 1.00 0.00 C ATOM 546 CD PRO A 33 1.038 -8.718 -1.389 1.00 0.00 C ATOM 0 HA PRO A 33 3.531 -7.576 0.402 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.393 -5.874 0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.341 -6.191 -1.147 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.292 -7.411 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.185 -6.804 -1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.250 -9.467 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.398 -8.745 -2.417 1.00 0.00 H new ATOM 554 N VAL A 34 2.641 -7.115 2.657 1.00 0.00 N ATOM 555 CA VAL A 34 2.569 -7.352 4.090 1.00 0.00 C ATOM 556 C VAL A 34 1.866 -6.169 4.762 1.00 0.00 C ATOM 557 O VAL A 34 1.352 -6.299 5.872 1.00 0.00 O ATOM 558 CB VAL A 34 3.964 -7.548 4.712 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.661 -8.749 4.089 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.807 -6.294 4.536 1.00 0.00 C ATOM 0 H VAL A 34 3.202 -6.307 2.386 1.00 0.00 H new ATOM 0 HA VAL A 34 2.005 -8.270 4.252 1.00 0.00 H new ATOM 0 HB VAL A 34 3.842 -7.735 5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.645 -8.873 4.540 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.066 -9.646 4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.771 -8.590 3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.789 -6.451 4.982 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.921 -6.078 3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.316 -5.454 5.027 1.00 0.00 H new ATOM 570 N LYS A 35 1.865 -5.046 4.061 1.00 0.00 N ATOM 571 CA LYS A 35 1.194 -3.856 4.554 1.00 0.00 C ATOM 572 C LYS A 35 0.576 -3.098 3.378 1.00 0.00 C ATOM 573 O LYS A 35 1.134 -3.085 2.281 1.00 0.00 O ATOM 574 CB LYS A 35 2.152 -3.010 5.396 1.00 0.00 C ATOM 575 CG LYS A 35 2.423 -3.669 6.748 1.00 0.00 C ATOM 576 CD LYS A 35 3.010 -2.665 7.741 1.00 0.00 C ATOM 577 CE LYS A 35 1.908 -1.815 8.379 1.00 0.00 C ATOM 578 NZ LYS A 35 2.464 -0.977 9.466 1.00 0.00 N ATOM 0 H LYS A 35 2.319 -4.935 3.154 1.00 0.00 H new ATOM 0 HA LYS A 35 0.377 -4.130 5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.091 -2.875 4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.727 -2.018 5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.496 -4.081 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.113 -4.503 6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.560 -3.196 8.518 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.723 -2.018 7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.446 -1.181 7.623 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.125 -2.462 8.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.704 -0.407 9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.884 -1.588 10.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.195 -0.347 9.079 1.00 0.00 H new ATOM 591 N ARG A 36 -0.569 -2.485 3.646 1.00 0.00 N ATOM 592 CA ARG A 36 -1.242 -1.685 2.637 1.00 0.00 C ATOM 593 C ARG A 36 -1.933 -0.486 3.286 1.00 0.00 C ATOM 594 O ARG A 36 -2.482 -0.598 4.381 1.00 0.00 O ATOM 595 CB ARG A 36 -2.207 -2.509 1.797 1.00 0.00 C ATOM 596 CG ARG A 36 -1.560 -3.620 0.985 1.00 0.00 C ATOM 597 CD ARG A 36 -1.626 -4.961 1.621 1.00 0.00 C ATOM 598 NE ARG A 36 -2.973 -5.483 1.784 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.608 -6.257 0.882 1.00 0.00 C ATOM 600 NH1 ARG A 36 -3.041 -6.568 -0.262 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.829 -6.675 1.168 1.00 0.00 N ATOM 0 H ARG A 36 -1.047 -2.527 4.546 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.485 -1.311 1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.955 -2.949 2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.735 -1.841 1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.043 -3.670 0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.515 -3.365 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.048 -5.663 1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.149 -4.909 2.600 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.473 -5.247 2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.106 -6.222 -0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.536 -7.155 -0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.265 -6.410 2.051 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.335 -7.262 0.505 1.00 0.00 H new ATOM 614 N GLY A 37 -1.884 0.638 2.585 1.00 0.00 N ATOM 615 CA GLY A 37 -2.407 1.882 3.124 1.00 0.00 C ATOM 616 C GLY A 37 -2.429 2.977 2.055 1.00 0.00 C ATOM 617 O GLY A 37 -2.320 2.688 0.865 1.00 0.00 O ATOM 0 H GLY A 37 -1.490 0.713 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.415 1.721 3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.794 2.203 3.966 1.00 0.00 H new ATOM 621 N CYS A 38 -2.573 4.209 2.520 1.00 0.00 N ATOM 622 CA CYS A 38 -2.666 5.344 1.615 1.00 0.00 C ATOM 623 C CYS A 38 -1.357 6.132 1.699 1.00 0.00 C ATOM 624 O CYS A 38 -0.660 6.079 2.713 1.00 0.00 O ATOM 625 CB CYS A 38 -3.881 6.218 1.927 1.00 0.00 C ATOM 626 SG CYS A 38 -5.485 5.341 1.896 1.00 0.00 S ATOM 0 H CYS A 38 -2.628 4.447 3.510 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.810 4.989 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.746 6.665 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.916 7.036 1.208 1.00 0.00 H new ATOM 631 N ILE A 39 -1.063 6.846 0.623 1.00 0.00 N ATOM 632 CA ILE A 39 -0.007 7.844 0.652 1.00 0.00 C ATOM 633 C ILE A 39 -0.209 8.827 -0.504 1.00 0.00 C ATOM 634 O ILE A 39 -0.946 8.539 -1.447 1.00 0.00 O ATOM 635 CB ILE A 39 1.391 7.205 0.555 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.469 8.216 0.952 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.639 6.681 -0.851 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.772 7.583 1.381 1.00 0.00 C ATOM 0 H ILE A 39 -1.538 6.753 -0.275 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.063 8.367 1.607 1.00 0.00 H new ATOM 0 HB ILE A 39 1.437 6.364 1.247 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.659 8.880 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.091 8.835 1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.631 6.233 -0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.888 5.930 -1.097 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.576 7.504 -1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.485 8.363 1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.598 6.941 2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.174 6.987 0.562 1.00 0.00 H new ATOM 650 N ASP A 40 0.459 9.965 -0.393 1.00 0.00 N ATOM 651 CA ASP A 40 0.340 11.004 -1.403 1.00 0.00 C ATOM 652 C ASP A 40 1.373 10.761 -2.502 1.00 0.00 C ATOM 653 O ASP A 40 1.039 10.776 -3.687 1.00 0.00 O ATOM 654 CB ASP A 40 0.525 12.392 -0.783 1.00 0.00 C ATOM 655 CG ASP A 40 1.793 12.548 0.044 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.421 11.554 0.326 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.209 13.662 0.253 1.00 0.00 O ATOM 0 H ASP A 40 1.084 10.191 0.380 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.660 10.967 -1.836 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.533 13.135 -1.581 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.336 12.612 -0.151 1.00 0.00 H new ATOM 663 N VAL A 41 2.608 10.544 -2.074 1.00 0.00 N ATOM 664 CA VAL A 41 3.693 10.303 -3.010 1.00 0.00 C ATOM 665 C VAL A 41 4.231 8.886 -2.805 1.00 0.00 C ATOM 666 O VAL A 41 4.535 8.489 -1.681 1.00 0.00 O ATOM 667 CB VAL A 41 4.836 11.323 -2.840 1.00 0.00 C ATOM 668 CG1 VAL A 41 5.954 11.039 -3.831 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.315 12.741 -3.018 1.00 0.00 C ATOM 0 H VAL A 41 2.881 10.530 -1.091 1.00 0.00 H new ATOM 0 HA VAL A 41 3.299 10.415 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 41 5.237 11.227 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.753 11.768 -3.697 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.346 10.036 -3.660 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.566 11.108 -4.847 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.135 13.448 -2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.889 12.850 -4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.547 12.943 -2.272 1.00 0.00 H new ATOM 679 N CYS A 42 4.332 8.160 -3.909 1.00 0.00 N ATOM 680 CA CYS A 42 4.714 6.759 -3.853 1.00 0.00 C ATOM 681 C CYS A 42 6.183 6.679 -3.433 1.00 0.00 C ATOM 682 O CYS A 42 7.055 7.232 -4.101 1.00 0.00 O ATOM 683 CB CYS A 42 4.460 6.050 -5.184 1.00 0.00 C ATOM 684 SG CYS A 42 4.863 4.264 -5.191 1.00 0.00 S ATOM 0 H CYS A 42 4.156 8.516 -4.848 1.00 0.00 H new ATOM 0 HA CYS A 42 4.099 6.240 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.410 6.172 -5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.045 6.543 -5.960 1.00 0.00 H new ATOM 689 N PRO A 43 6.418 5.964 -2.298 1.00 0.00 N ATOM 690 CA PRO A 43 7.767 5.806 -1.781 1.00 0.00 C ATOM 691 C PRO A 43 8.609 4.922 -2.702 1.00 0.00 C ATOM 692 O PRO A 43 8.128 3.908 -3.206 1.00 0.00 O ATOM 693 CB PRO A 43 7.562 5.175 -0.399 1.00 0.00 C ATOM 694 CG PRO A 43 6.249 4.478 -0.500 1.00 0.00 C ATOM 695 CD PRO A 43 5.416 5.326 -1.425 1.00 0.00 C ATOM 0 HA PRO A 43 8.313 6.747 -1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.364 4.478 -0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.551 5.932 0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.369 3.469 -0.894 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.778 4.384 0.478 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.710 4.723 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.832 6.065 -0.876 1.00 0.00 H new ATOM 703 N LYS A 44 9.852 5.337 -2.894 1.00 0.00 N ATOM 704 CA LYS A 44 10.767 4.597 -3.746 1.00 0.00 C ATOM 705 C LYS A 44 11.123 3.271 -3.068 1.00 0.00 C ATOM 706 O LYS A 44 11.015 3.142 -1.850 1.00 0.00 O ATOM 707 CB LYS A 44 12.027 5.414 -4.034 1.00 0.00 C ATOM 708 CG LYS A 44 11.788 6.665 -4.869 1.00 0.00 C ATOM 709 CD LYS A 44 13.082 7.429 -5.106 1.00 0.00 C ATOM 710 CE LYS A 44 12.854 8.646 -5.989 1.00 0.00 C ATOM 711 NZ LYS A 44 14.111 9.405 -6.227 1.00 0.00 N ATOM 0 H LYS A 44 10.248 6.178 -2.473 1.00 0.00 H new ATOM 0 HA LYS A 44 10.282 4.395 -4.701 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.481 5.705 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.747 4.779 -4.551 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.347 6.387 -5.826 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.070 7.310 -4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.500 7.744 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.815 6.771 -5.573 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.436 8.328 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.118 9.300 -5.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.911 10.226 -6.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.497 9.731 -5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.805 8.789 -6.697 1.00 0.00 H new ATOM 724 N ASN A 45 11.543 2.319 -3.890 1.00 0.00 N ATOM 725 CA ASN A 45 11.783 0.969 -3.408 1.00 0.00 C ATOM 726 C ASN A 45 13.050 0.958 -2.546 1.00 0.00 C ATOM 727 O ASN A 45 14.015 1.658 -2.848 1.00 0.00 O ATOM 728 CB ASN A 45 11.895 -0.025 -4.548 1.00 0.00 C ATOM 729 CG ASN A 45 10.612 -0.223 -5.306 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.515 0.002 -4.780 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.737 -0.722 -6.510 1.00 0.00 N ATOM 0 H ASN A 45 11.723 2.456 -4.885 1.00 0.00 H new ATOM 0 HA ASN A 45 10.930 0.660 -2.804 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.666 0.314 -5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.223 -0.985 -4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.906 -0.944 -7.059 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.665 -0.889 -6.899 1.00 0.00 H new ATOM 738 N SER A 46 13.004 0.156 -1.494 1.00 0.00 N ATOM 739 CA SER A 46 14.149 0.010 -0.613 1.00 0.00 C ATOM 740 C SER A 46 14.776 -1.375 -0.793 1.00 0.00 C ATOM 741 O SER A 46 14.242 -2.211 -1.519 1.00 0.00 O ATOM 742 CB SER A 46 13.735 0.232 0.829 1.00 0.00 C ATOM 743 OG SER A 46 12.883 -0.780 1.294 1.00 0.00 O ATOM 0 H SER A 46 12.190 -0.400 -1.231 1.00 0.00 H new ATOM 0 HA SER A 46 14.894 0.762 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.624 0.275 1.459 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.234 1.196 0.918 1.00 0.00 H new ATOM 0 HG SER A 46 12.437 -1.208 0.533 1.00 0.00 H new ATOM 749 N LEU A 47 15.900 -1.571 -0.120 1.00 0.00 N ATOM 750 CA LEU A 47 16.651 -2.807 -0.265 1.00 0.00 C ATOM 751 C LEU A 47 15.932 -3.926 0.490 1.00 0.00 C ATOM 752 O LEU A 47 16.083 -5.100 0.156 1.00 0.00 O ATOM 753 CB LEU A 47 18.085 -2.631 0.249 1.00 0.00 C ATOM 754 CG LEU A 47 18.938 -1.621 -0.530 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.287 -1.440 0.154 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.119 -2.104 -1.961 1.00 0.00 C ATOM 0 H LEU A 47 16.309 -0.896 0.526 1.00 0.00 H new ATOM 0 HA LEU A 47 16.710 -3.072 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.044 -2.320 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.584 -3.600 0.225 1.00 0.00 H new ATOM 0 HG LEU A 47 18.432 -0.655 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.885 -0.721 -0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.134 -1.072 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.808 -2.397 0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.725 -1.386 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.618 -3.073 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.144 -2.200 -2.439 1.00 0.00 H new ATOM 768 N LEU A 48 15.164 -3.525 1.492 1.00 0.00 N ATOM 769 CA LEU A 48 14.548 -4.481 2.395 1.00 0.00 C ATOM 770 C LEU A 48 13.109 -4.744 1.947 1.00 0.00 C ATOM 771 O LEU A 48 12.689 -5.895 1.835 1.00 0.00 O ATOM 772 CB LEU A 48 14.591 -3.965 3.838 1.00 0.00 C ATOM 773 CG LEU A 48 15.996 -3.747 4.413 1.00 0.00 C ATOM 774 CD1 LEU A 48 15.902 -3.163 5.816 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.749 -5.069 4.429 1.00 0.00 C ATOM 0 H LEU A 48 14.954 -2.548 1.698 1.00 0.00 H new ATOM 0 HA LEU A 48 15.104 -5.418 2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.046 -3.022 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.061 -4.672 4.476 1.00 0.00 H new ATOM 0 HG LEU A 48 16.540 -3.041 3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 48 16.905 -3.012 6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.379 -2.207 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.355 -3.851 6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.748 -4.914 4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.211 -5.787 5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.829 -5.455 3.413 1.00 0.00 H new ATOM 787 N VAL A 49 12.392 -3.656 1.703 1.00 0.00 N ATOM 788 CA VAL A 49 10.981 -3.751 1.368 1.00 0.00 C ATOM 789 C VAL A 49 10.731 -3.041 0.034 1.00 0.00 C ATOM 790 O VAL A 49 11.382 -2.043 -0.272 1.00 0.00 O ATOM 791 CB VAL A 49 10.088 -3.135 2.460 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.198 -3.934 3.751 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.465 -1.682 2.702 1.00 0.00 C ATOM 0 H VAL A 49 12.761 -2.706 1.731 1.00 0.00 H new ATOM 0 HA VAL A 49 10.722 -4.807 1.290 1.00 0.00 H new ATOM 0 HB VAL A 49 9.054 -3.170 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.560 -3.485 4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.880 -4.961 3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.232 -3.929 4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.823 -1.264 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.505 -1.625 3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.338 -1.115 1.780 1.00 0.00 H new ATOM 803 N LYS A 50 9.788 -3.583 -0.720 1.00 0.00 N ATOM 804 CA LYS A 50 9.431 -3.005 -2.004 1.00 0.00 C ATOM 805 C LYS A 50 8.109 -2.247 -1.868 1.00 0.00 C ATOM 806 O LYS A 50 7.237 -2.648 -1.097 1.00 0.00 O ATOM 807 CB LYS A 50 9.328 -4.087 -3.080 1.00 0.00 C ATOM 808 CG LYS A 50 8.944 -3.569 -4.459 1.00 0.00 C ATOM 809 CD LYS A 50 8.815 -4.705 -5.462 1.00 0.00 C ATOM 810 CE LYS A 50 8.403 -4.191 -6.834 1.00 0.00 C ATOM 811 NZ LYS A 50 8.190 -5.300 -7.803 1.00 0.00 N ATOM 0 H LYS A 50 9.259 -4.418 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 50 10.212 -2.310 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.286 -4.602 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.592 -4.826 -2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.000 -3.028 -4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.696 -2.859 -4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.765 -5.233 -5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.079 -5.425 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.486 -3.608 -6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.172 -3.519 -7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.911 -4.907 -8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.071 -5.841 -7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.439 -5.928 -7.452 1.00 0.00 H new ATOM 824 N TYR A 51 8.000 -1.168 -2.629 1.00 0.00 N ATOM 825 CA TYR A 51 6.811 -0.334 -2.577 1.00 0.00 C ATOM 826 C TYR A 51 6.106 -0.299 -3.935 1.00 0.00 C ATOM 827 O TYR A 51 6.723 0.020 -4.950 1.00 0.00 O ATOM 828 CB TYR A 51 7.176 1.084 -2.131 1.00 0.00 C ATOM 829 CG TYR A 51 7.728 1.163 -0.726 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.096 1.140 -0.495 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.879 1.261 0.367 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.605 1.211 0.788 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.378 1.333 1.653 1.00 0.00 C ATOM 834 CZ TYR A 51 8.742 1.308 1.860 1.00 0.00 C ATOM 835 OH TYR A 51 9.243 1.380 3.139 1.00 0.00 O ATOM 0 H TYR A 51 8.715 -0.852 -3.285 1.00 0.00 H new ATOM 0 HA TYR A 51 6.124 -0.766 -1.849 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.912 1.494 -2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.289 1.715 -2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.775 1.065 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.811 1.281 0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.673 1.191 0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.703 1.409 2.493 1.00 0.00 H new ATOM 0 HH TYR A 51 8.502 1.445 3.777 1.00 0.00 H new ATOM 845 N VAL A 52 4.824 -0.629 -3.909 1.00 0.00 N ATOM 846 CA VAL A 52 3.991 -0.484 -5.090 1.00 0.00 C ATOM 847 C VAL A 52 2.806 0.429 -4.763 1.00 0.00 C ATOM 848 O VAL A 52 2.168 0.277 -3.723 1.00 0.00 O ATOM 849 CB VAL A 52 3.476 -1.843 -5.599 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.623 -1.656 -6.846 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.640 -2.779 -5.889 1.00 0.00 C ATOM 0 H VAL A 52 4.342 -0.996 -3.089 1.00 0.00 H new ATOM 0 HA VAL A 52 4.599 -0.045 -5.881 1.00 0.00 H new ATOM 0 HB VAL A 52 2.858 -2.290 -4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.267 -2.626 -7.192 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.770 -1.019 -6.611 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.220 -1.188 -7.629 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.258 -3.735 -6.248 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.282 -2.336 -6.650 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.215 -2.938 -4.977 1.00 0.00 H new ATOM 861 N CYS A 53 2.551 1.359 -5.672 1.00 0.00 N ATOM 862 CA CYS A 53 1.432 2.271 -5.511 1.00 0.00 C ATOM 863 C CYS A 53 0.514 2.124 -6.728 1.00 0.00 C ATOM 864 O CYS A 53 0.932 1.615 -7.766 1.00 0.00 O ATOM 865 CB CYS A 53 1.901 3.716 -5.323 1.00 0.00 C ATOM 866 SG CYS A 53 3.211 3.938 -4.064 1.00 0.00 S ATOM 0 H CYS A 53 3.099 1.500 -6.521 1.00 0.00 H new ATOM 0 HA CYS A 53 0.880 2.017 -4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.267 4.092 -6.278 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.043 4.329 -5.047 1.00 0.00 H new ATOM 871 N CYS A 54 -0.719 2.581 -6.560 1.00 0.00 N ATOM 872 CA CYS A 54 -1.677 2.568 -7.651 1.00 0.00 C ATOM 873 C CYS A 54 -2.760 3.606 -7.352 1.00 0.00 C ATOM 874 O CYS A 54 -3.083 3.854 -6.190 1.00 0.00 O ATOM 875 CB CYS A 54 -2.269 1.174 -7.868 1.00 0.00 C ATOM 876 SG CYS A 54 -2.827 0.330 -6.342 1.00 0.00 S ATOM 0 H CYS A 54 -1.076 2.963 -5.684 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.173 2.827 -8.582 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.115 1.256 -8.551 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.522 0.550 -8.359 1.00 0.00 H new ATOM 881 N ASN A 55 -3.291 4.185 -8.419 1.00 0.00 N ATOM 882 CA ASN A 55 -3.978 5.461 -8.313 1.00 0.00 C ATOM 883 C ASN A 55 -5.489 5.232 -8.420 1.00 0.00 C ATOM 884 O ASN A 55 -6.209 6.069 -8.962 1.00 0.00 O ATOM 885 CB ASN A 55 -3.504 6.446 -9.365 1.00 0.00 C ATOM 886 CG ASN A 55 -3.762 5.996 -10.776 1.00 0.00 C ATOM 887 OD1 ASN A 55 -4.132 4.842 -11.023 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.491 6.874 -11.707 1.00 0.00 N ATOM 0 H ASN A 55 -3.259 3.794 -9.361 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.745 5.900 -7.343 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.999 7.403 -9.202 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.435 6.614 -9.237 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.582 6.619 -12.690 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.189 7.814 -11.450 1.00 0.00 H new ATOM 895 N THR A 56 -5.920 4.094 -7.898 1.00 0.00 N ATOM 896 CA THR A 56 -7.340 3.783 -7.852 1.00 0.00 C ATOM 897 C THR A 56 -7.706 3.164 -6.502 1.00 0.00 C ATOM 898 O THR A 56 -6.831 2.863 -5.694 1.00 0.00 O ATOM 899 CB THR A 56 -7.747 2.822 -8.984 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.956 1.629 -8.909 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.541 3.478 -10.341 1.00 0.00 C ATOM 0 H THR A 56 -5.313 3.376 -7.503 1.00 0.00 H new ATOM 0 HA THR A 56 -7.883 4.719 -7.985 1.00 0.00 H new ATOM 0 HB THR A 56 -8.802 2.575 -8.868 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.217 1.018 -9.629 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.834 2.784 -11.129 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.151 4.379 -10.406 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.490 3.742 -10.462 1.00 0.00 H new ATOM 909 N ASP A 57 -9.005 2.991 -6.299 1.00 0.00 N ATOM 910 CA ASP A 57 -9.511 2.575 -5.003 1.00 0.00 C ATOM 911 C ASP A 57 -9.352 1.060 -4.863 1.00 0.00 C ATOM 912 O ASP A 57 -9.599 0.315 -5.810 1.00 0.00 O ATOM 913 CB ASP A 57 -10.975 2.984 -4.831 1.00 0.00 C ATOM 914 CG ASP A 57 -11.200 4.487 -4.732 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.592 5.104 -3.889 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.852 5.028 -5.592 1.00 0.00 O ATOM 0 H ASP A 57 -9.721 3.132 -7.011 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.937 3.071 -4.220 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.549 2.598 -5.673 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.369 2.510 -3.932 1.00 0.00 H new ATOM 922 N ARG A 58 -8.944 0.648 -3.672 1.00 0.00 N ATOM 923 CA ARG A 58 -8.902 -0.768 -3.342 1.00 0.00 C ATOM 924 C ARG A 58 -8.120 -1.538 -4.408 1.00 0.00 C ATOM 925 O ARG A 58 -8.448 -2.681 -4.718 1.00 0.00 O ATOM 926 CB ARG A 58 -10.292 -1.349 -3.126 1.00 0.00 C ATOM 927 CG ARG A 58 -11.109 -0.668 -2.040 1.00 0.00 C ATOM 928 CD ARG A 58 -12.329 -1.411 -1.634 1.00 0.00 C ATOM 929 NE ARG A 58 -12.071 -2.671 -0.956 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.998 -3.621 -0.728 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.251 -3.445 -1.085 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.620 -4.727 -0.111 1.00 0.00 N ATOM 0 H ARG A 58 -8.639 1.269 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.378 -0.875 -2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.843 -1.292 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.194 -2.406 -2.877 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.477 -0.524 -1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.401 0.323 -2.389 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.924 -0.776 -0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.931 -1.607 -2.521 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.121 -2.848 -0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.534 -2.578 -1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.940 -4.175 -0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.649 -4.843 0.178 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.299 -5.464 0.076 1.00 0.00 H new ATOM 945 N CYS A 59 -7.100 -0.879 -4.939 1.00 0.00 N ATOM 946 CA CYS A 59 -6.303 -1.466 -6.003 1.00 0.00 C ATOM 947 C CYS A 59 -5.209 -2.326 -5.366 1.00 0.00 C ATOM 948 O CYS A 59 -4.795 -3.332 -5.940 1.00 0.00 O ATOM 949 CB CYS A 59 -5.721 -0.395 -6.929 1.00 0.00 C ATOM 950 SG CYS A 59 -4.748 0.902 -6.085 1.00 0.00 S ATOM 0 H CYS A 59 -6.807 0.055 -4.652 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.935 -2.093 -6.632 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.086 -0.881 -7.670 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.539 0.079 -7.472 1.00 0.00 H new ATOM 955 N ASN A 60 -4.775 -1.898 -4.190 1.00 0.00 N ATOM 956 CA ASN A 60 -3.722 -2.605 -3.480 1.00 0.00 C ATOM 957 C ASN A 60 -4.353 -3.595 -2.497 1.00 0.00 C ATOM 958 O ASN A 60 -5.540 -3.501 -2.192 1.00 0.00 O ATOM 959 CB ASN A 60 -2.850 -1.635 -2.681 1.00 0.00 C ATOM 960 CG ASN A 60 -3.636 -1.023 -1.518 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.817 -1.267 -1.336 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.916 -0.215 -0.745 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.687 -4.470 -2.019 1.00 0.00 O ATOM 0 H ASN A 60 -5.133 -1.071 -3.711 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.105 -3.121 -4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.974 -2.159 -2.297 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.486 -0.843 -3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.349 0.244 0.057 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.931 -0.054 -0.954 1.00 0.00 H new TER 970 ASN A 60