USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 489 hydrogens (2 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 -113:sc= -2.13 (180deg=-6.89!) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -160:sc= -0.0103 (180deg=-0.282) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.731 K(o=-0.73,f=-5.6!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.135 K(o=-0.14,f=-1.1) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -152:sc= 0 (180deg=-0.00221) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.349 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= -0.576 K(o=-0.58,f=-6.4!) USER MOD Single : A 46 SER OG : rot -20:sc= 0.271 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -2.69! K(o=-2.7!,f=-0.25) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.621 USER MOD Single : A 60 ASN : amide:sc= -6.17 K(o=-6.2,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.592 12.122 -1.136 1.00 0.00 N ATOM 2 CA LEU A 1 6.296 11.002 -0.260 1.00 0.00 C ATOM 3 C LEU A 1 6.798 9.708 -0.906 1.00 0.00 C ATOM 4 O LEU A 1 6.395 9.368 -2.017 1.00 0.00 O ATOM 5 CB LEU A 1 4.807 10.975 0.092 1.00 0.00 C ATOM 6 CG LEU A 1 4.296 12.147 0.934 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.772 12.247 0.865 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.800 12.046 2.375 1.00 0.00 C ATOM 0 H1 LEU A 1 6.574 13.006 -0.588 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.535 11.994 -1.556 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.880 12.169 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 1 6.822 11.111 0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.235 10.943 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.597 10.049 0.628 1.00 0.00 H new ATOM 0 HG LEU A 1 4.698 13.070 0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.435 13.087 1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.464 12.399 -0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.329 11.326 1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.423 12.890 2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.447 11.116 2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.890 12.060 2.381 1.00 0.00 H new ATOM 20 N LYS A 2 7.670 9.022 -0.182 1.00 0.00 N ATOM 21 CA LYS A 2 8.231 7.774 -0.671 1.00 0.00 C ATOM 22 C LYS A 2 7.919 6.656 0.326 1.00 0.00 C ATOM 23 O LYS A 2 7.908 6.881 1.535 1.00 0.00 O ATOM 24 CB LYS A 2 9.723 7.937 -0.965 1.00 0.00 C ATOM 25 CG LYS A 2 9.962 9.048 -1.990 1.00 0.00 C ATOM 26 CD LYS A 2 10.526 10.301 -1.317 1.00 0.00 C ATOM 27 CE LYS A 2 11.719 10.854 -2.101 1.00 0.00 C ATOM 28 NZ LYS A 2 12.983 10.574 -1.384 1.00 0.00 N ATOM 0 H LYS A 2 8.002 9.307 0.740 1.00 0.00 H new ATOM 0 HA LYS A 2 7.772 7.494 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.256 8.168 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.128 6.997 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.655 8.699 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.026 9.291 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.748 11.062 -1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.834 10.064 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.750 10.405 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.603 11.929 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.783 10.955 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.957 11.023 -0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.099 9.546 -1.273 1.00 0.00 H new ATOM 42 N CYS A 3 7.673 5.473 -0.220 1.00 0.00 N ATOM 43 CA CYS A 3 7.362 4.319 0.606 1.00 0.00 C ATOM 44 C CYS A 3 8.151 3.121 0.074 1.00 0.00 C ATOM 45 O CYS A 3 8.780 3.206 -0.979 1.00 0.00 O ATOM 46 CB CYS A 3 5.858 4.040 0.646 1.00 0.00 C ATOM 47 SG CYS A 3 4.935 4.990 1.908 1.00 0.00 S ATOM 0 H CYS A 3 7.683 5.290 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 3 7.655 4.517 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.436 4.260 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.705 2.976 0.828 1.00 0.00 H new ATOM 52 N ASN A 4 8.090 2.032 0.827 1.00 0.00 N ATOM 53 CA ASN A 4 8.791 0.818 0.443 1.00 0.00 C ATOM 54 C ASN A 4 7.982 0.083 -0.627 1.00 0.00 C ATOM 55 O ASN A 4 6.772 0.277 -0.737 1.00 0.00 O ATOM 56 CB ASN A 4 8.958 -0.122 1.639 1.00 0.00 C ATOM 57 CG ASN A 4 9.196 0.667 2.928 1.00 0.00 C ATOM 58 OD1 ASN A 4 8.274 1.099 3.601 1.00 0.00 O ATOM 59 ND2 ASN A 4 10.480 0.830 3.234 1.00 0.00 N ATOM 0 H ASN A 4 7.567 1.965 1.700 1.00 0.00 H new ATOM 0 HA ASN A 4 9.774 1.101 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.067 -0.741 1.747 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.796 -0.797 1.462 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.743 1.343 4.076 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.202 0.442 2.627 1.00 0.00 H new ATOM 66 N LYS A 5 8.681 -0.746 -1.387 1.00 0.00 N ATOM 67 CA LYS A 5 8.043 -1.511 -2.445 1.00 0.00 C ATOM 68 C LYS A 5 7.705 -2.910 -1.923 1.00 0.00 C ATOM 69 O LYS A 5 7.793 -3.167 -0.724 1.00 0.00 O ATOM 70 CB LYS A 5 8.913 -1.516 -3.703 1.00 0.00 C ATOM 71 CG LYS A 5 9.145 -0.094 -4.216 1.00 0.00 C ATOM 72 CD LYS A 5 8.242 0.210 -5.413 1.00 0.00 C ATOM 73 CE LYS A 5 6.820 0.545 -4.956 1.00 0.00 C ATOM 74 NZ LYS A 5 6.038 1.121 -6.073 1.00 0.00 N ATOM 0 H LYS A 5 9.684 -0.905 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 5 7.103 -1.044 -2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.871 -1.988 -3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.433 -2.112 -4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.949 0.621 -3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.189 0.027 -4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.652 1.046 -5.980 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.219 -0.649 -6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.329 -0.355 -4.587 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.855 1.252 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.076 1.342 -5.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.499 1.991 -6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.989 0.434 -6.853 1.00 0.00 H new ATOM 88 N LEU A 6 7.327 -3.776 -2.852 1.00 0.00 N ATOM 89 CA LEU A 6 6.976 -5.142 -2.500 1.00 0.00 C ATOM 90 C LEU A 6 7.997 -5.685 -1.500 1.00 0.00 C ATOM 91 O LEU A 6 7.625 -6.251 -0.473 1.00 0.00 O ATOM 92 CB LEU A 6 6.834 -5.999 -3.760 1.00 0.00 C ATOM 93 CG LEU A 6 5.754 -7.082 -3.716 1.00 0.00 C ATOM 94 CD1 LEU A 6 6.068 -8.126 -2.643 1.00 0.00 C ATOM 95 CD2 LEU A 6 4.366 -6.467 -3.527 1.00 0.00 C ATOM 0 H LEU A 6 7.256 -3.559 -3.846 1.00 0.00 H new ATOM 0 HA LEU A 6 6.003 -5.171 -2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.625 -5.340 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.793 -6.478 -3.960 1.00 0.00 H new ATOM 0 HG LEU A 6 5.749 -7.597 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.285 -8.884 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.026 -8.597 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.117 -7.642 -1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.618 -7.259 -3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.339 -5.910 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.151 -5.793 -4.356 1.00 0.00 H new ATOM 107 N VAL A 7 9.265 -5.495 -1.833 1.00 0.00 N ATOM 108 CA VAL A 7 10.342 -5.959 -0.977 1.00 0.00 C ATOM 109 C VAL A 7 10.825 -4.801 -0.100 1.00 0.00 C ATOM 110 O VAL A 7 11.438 -3.857 -0.596 1.00 0.00 O ATOM 111 CB VAL A 7 11.458 -6.573 -1.824 1.00 0.00 C ATOM 112 CG1 VAL A 7 12.802 -6.504 -1.096 1.00 0.00 C ATOM 113 CG2 VAL A 7 11.120 -8.013 -2.217 1.00 0.00 C ATOM 0 H VAL A 7 9.570 -5.025 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 7 9.988 -6.746 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 7 11.543 -5.987 -2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.577 -6.947 -1.721 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.052 -5.463 -0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.735 -7.052 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.930 -8.426 -2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.993 -8.615 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.196 -8.025 -2.795 1.00 0.00 H new ATOM 123 N PRO A 8 10.532 -4.913 1.187 1.00 0.00 N ATOM 124 CA PRO A 8 10.941 -3.856 2.166 1.00 0.00 C ATOM 125 C PRO A 8 12.457 -3.510 2.362 1.00 0.00 C ATOM 126 O PRO A 8 12.818 -2.793 3.294 1.00 0.00 O ATOM 127 CB PRO A 8 10.270 -4.339 3.472 1.00 0.00 C ATOM 128 CG PRO A 8 9.195 -5.339 3.045 1.00 0.00 C ATOM 129 CD PRO A 8 9.786 -6.028 1.817 1.00 0.00 C ATOM 0 HA PRO A 8 10.625 -2.886 1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.998 -4.807 4.135 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.832 -3.504 4.018 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.981 -6.055 3.838 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.257 -4.837 2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.439 -6.858 2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.014 -6.429 1.160 1.00 0.00 H new ATOM 137 N ILE A 9 13.274 -4.041 1.464 1.00 0.00 N ATOM 138 CA ILE A 9 14.706 -3.805 1.522 1.00 0.00 C ATOM 139 C ILE A 9 15.062 -2.630 0.609 1.00 0.00 C ATOM 140 O ILE A 9 16.212 -2.197 0.569 1.00 0.00 O ATOM 141 CB ILE A 9 15.475 -5.089 1.201 1.00 0.00 C ATOM 142 CG1 ILE A 9 16.076 -5.698 2.469 1.00 0.00 C ATOM 143 CG2 ILE A 9 16.534 -4.839 0.127 1.00 0.00 C ATOM 144 CD1 ILE A 9 15.041 -6.544 3.214 1.00 0.00 C ATOM 0 H ILE A 9 12.971 -4.634 0.692 1.00 0.00 H new ATOM 0 HA ILE A 9 15.005 -3.526 2.532 1.00 0.00 H new ATOM 0 HB ILE A 9 14.772 -5.817 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.936 -6.315 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.440 -4.904 3.121 1.00 0.00 H new ATOM 0 HG21 ILE A 9 17.066 -5.767 -0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 9 16.052 -4.484 -0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 9 17.240 -4.088 0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 9 15.494 -6.966 4.112 1.00 0.00 H new ATOM 0 HD12 ILE A 9 14.194 -5.918 3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 9 14.698 -7.351 2.567 1.00 0.00 H new ATOM 156 N ALA A 10 14.054 -2.149 -0.104 1.00 0.00 N ATOM 157 CA ALA A 10 14.246 -1.034 -1.014 1.00 0.00 C ATOM 158 C ALA A 10 12.920 -0.288 -1.188 1.00 0.00 C ATOM 159 O ALA A 10 11.871 -0.909 -1.348 1.00 0.00 O ATOM 160 CB ALA A 10 14.803 -1.548 -2.343 1.00 0.00 C ATOM 0 H ALA A 10 13.101 -2.512 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 10 14.971 -0.329 -0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.947 -0.710 -3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.758 -2.043 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.101 -2.257 -2.782 1.00 0.00 H new ATOM 166 N TYR A 11 13.013 1.033 -1.149 1.00 0.00 N ATOM 167 CA TYR A 11 11.834 1.870 -1.301 1.00 0.00 C ATOM 168 C TYR A 11 12.031 2.898 -2.417 1.00 0.00 C ATOM 169 O TYR A 11 13.161 3.244 -2.754 1.00 0.00 O ATOM 170 CB TYR A 11 11.667 2.606 0.031 1.00 0.00 C ATOM 171 CG TYR A 11 12.811 3.568 0.359 1.00 0.00 C ATOM 172 CD1 TYR A 11 12.821 4.838 -0.181 1.00 0.00 C ATOM 173 CD2 TYR A 11 13.834 3.164 1.193 1.00 0.00 C ATOM 174 CE1 TYR A 11 13.898 5.743 0.127 1.00 0.00 C ATOM 175 CE2 TYR A 11 14.910 4.069 1.501 1.00 0.00 C ATOM 176 CZ TYR A 11 14.889 5.314 0.953 1.00 0.00 C ATOM 177 OH TYR A 11 15.906 6.168 1.245 1.00 0.00 O ATOM 0 H TYR A 11 13.885 1.544 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 11 10.964 1.266 -1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 11 10.731 3.164 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.583 1.872 0.832 1.00 0.00 H new ATOM 0 HD1 TYR A 11 12.021 5.153 -0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 11 13.827 2.170 1.614 1.00 0.00 H new ATOM 0 HE1 TYR A 11 13.918 6.740 -0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 11 15.716 3.766 2.153 1.00 0.00 H new ATOM 0 HH TYR A 11 16.541 5.727 1.847 1.00 0.00 H new ATOM 187 N LYS A 12 10.912 3.356 -2.959 1.00 0.00 N ATOM 188 CA LYS A 12 10.946 4.337 -4.030 1.00 0.00 C ATOM 189 C LYS A 12 9.898 5.418 -3.760 1.00 0.00 C ATOM 190 O LYS A 12 9.311 5.462 -2.680 1.00 0.00 O ATOM 191 CB LYS A 12 10.788 3.652 -5.388 1.00 0.00 C ATOM 192 CG LYS A 12 12.009 2.788 -5.713 1.00 0.00 C ATOM 193 CD LYS A 12 12.745 3.318 -6.944 1.00 0.00 C ATOM 194 CE LYS A 12 14.093 3.928 -6.554 1.00 0.00 C ATOM 195 NZ LYS A 12 15.158 3.455 -7.468 1.00 0.00 N ATOM 0 H LYS A 12 9.976 3.066 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 12 11.915 4.834 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.891 3.033 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.653 4.404 -6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.686 2.773 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.694 1.759 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.900 2.508 -7.656 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.133 4.069 -7.444 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.031 5.016 -6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.339 3.656 -5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.067 3.878 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.227 2.419 -7.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.929 3.736 -8.443 1.00 0.00 H new ATOM 209 N THR A 13 9.695 6.263 -4.760 1.00 0.00 N ATOM 210 CA THR A 13 8.728 7.341 -4.644 1.00 0.00 C ATOM 211 C THR A 13 7.364 6.893 -5.171 1.00 0.00 C ATOM 212 O THR A 13 7.287 6.080 -6.091 1.00 0.00 O ATOM 213 CB THR A 13 9.290 8.562 -5.374 1.00 0.00 C ATOM 214 OG1 THR A 13 8.733 8.470 -6.683 1.00 0.00 O ATOM 215 CG2 THR A 13 10.800 8.463 -5.604 1.00 0.00 C ATOM 0 H THR A 13 10.184 6.223 -5.654 1.00 0.00 H new ATOM 0 HA THR A 13 8.565 7.615 -3.602 1.00 0.00 H new ATOM 0 HB THR A 13 9.068 9.462 -4.800 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.044 9.225 -7.225 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.148 9.355 -6.126 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.310 8.382 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 13 11.019 7.582 -6.207 1.00 0.00 H new ATOM 223 N CYS A 14 6.321 7.441 -4.565 1.00 0.00 N ATOM 224 CA CYS A 14 4.964 7.108 -4.962 1.00 0.00 C ATOM 225 C CYS A 14 4.709 7.702 -6.350 1.00 0.00 C ATOM 226 O CYS A 14 4.597 8.917 -6.498 1.00 0.00 O ATOM 227 CB CYS A 14 3.938 7.595 -3.937 1.00 0.00 C ATOM 228 SG CYS A 14 4.057 6.797 -2.295 1.00 0.00 S ATOM 0 H CYS A 14 6.389 8.114 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 14 4.852 6.025 -5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.053 8.672 -3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.938 7.426 -4.336 1.00 0.00 H new ATOM 233 N PRO A 15 4.626 6.815 -7.331 1.00 0.00 N ATOM 234 CA PRO A 15 4.379 7.249 -8.743 1.00 0.00 C ATOM 235 C PRO A 15 3.229 8.264 -9.065 1.00 0.00 C ATOM 236 O PRO A 15 2.412 8.576 -8.201 1.00 0.00 O ATOM 237 CB PRO A 15 4.202 5.899 -9.477 1.00 0.00 C ATOM 238 CG PRO A 15 3.915 4.865 -8.386 1.00 0.00 C ATOM 239 CD PRO A 15 4.737 5.340 -7.190 1.00 0.00 C ATOM 0 HA PRO A 15 5.211 7.876 -9.063 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.383 5.948 -10.194 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.100 5.638 -10.037 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.852 4.824 -8.147 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.211 3.864 -8.699 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.329 4.985 -6.243 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.771 4.999 -7.240 1.00 0.00 H new ATOM 247 N GLU A 16 3.225 8.730 -10.305 1.00 0.00 N ATOM 248 CA GLU A 16 2.217 9.680 -10.744 1.00 0.00 C ATOM 249 C GLU A 16 0.820 9.073 -10.603 1.00 0.00 C ATOM 250 O GLU A 16 0.619 7.893 -10.889 1.00 0.00 O ATOM 251 CB GLU A 16 2.477 10.130 -12.184 1.00 0.00 C ATOM 252 CG GLU A 16 3.736 10.993 -12.269 1.00 0.00 C ATOM 253 CD GLU A 16 3.451 12.427 -11.816 1.00 0.00 C ATOM 254 OE1 GLU A 16 2.456 12.993 -12.317 1.00 0.00 O ATOM 255 OE2 GLU A 16 4.234 12.924 -10.979 1.00 0.00 O ATOM 0 H GLU A 16 3.904 8.467 -11.020 1.00 0.00 H new ATOM 0 HA GLU A 16 2.275 10.562 -10.107 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.586 9.257 -12.828 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.620 10.693 -12.553 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.520 10.561 -11.647 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.108 10.999 -13.293 1.00 0.00 H new ATOM 262 N GLY A 17 -0.112 9.907 -10.163 1.00 0.00 N ATOM 263 CA GLY A 17 -1.484 9.466 -9.980 1.00 0.00 C ATOM 264 C GLY A 17 -1.756 9.111 -8.518 1.00 0.00 C ATOM 265 O GLY A 17 -2.884 9.237 -8.044 1.00 0.00 O ATOM 0 H GLY A 17 0.057 10.885 -9.928 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.168 10.252 -10.300 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.678 8.598 -10.611 1.00 0.00 H new ATOM 269 N LYS A 18 -0.704 8.673 -7.843 1.00 0.00 N ATOM 270 CA LYS A 18 -0.814 8.298 -6.443 1.00 0.00 C ATOM 271 C LYS A 18 -0.343 9.461 -5.569 1.00 0.00 C ATOM 272 O LYS A 18 0.312 10.382 -6.055 1.00 0.00 O ATOM 273 CB LYS A 18 -0.070 6.989 -6.179 1.00 0.00 C ATOM 274 CG LYS A 18 -0.672 5.841 -6.991 1.00 0.00 C ATOM 275 CD LYS A 18 0.012 5.714 -8.354 1.00 0.00 C ATOM 276 CE LYS A 18 -0.964 5.196 -9.412 1.00 0.00 C ATOM 277 NZ LYS A 18 -1.163 3.737 -9.263 1.00 0.00 N ATOM 0 H LYS A 18 0.230 8.569 -8.240 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.854 8.104 -6.181 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.983 7.107 -6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.114 6.750 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.567 4.907 -6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.740 6.011 -7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.404 6.684 -8.660 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.862 5.037 -8.276 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.920 5.711 -9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.581 5.417 -10.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.828 3.401 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.252 3.249 -9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.549 3.534 -8.319 1.00 0.00 H new ATOM 291 N ASN A 19 -0.695 9.383 -4.295 1.00 0.00 N ATOM 292 CA ASN A 19 -0.316 10.418 -3.348 1.00 0.00 C ATOM 293 C ASN A 19 -0.049 9.782 -1.982 1.00 0.00 C ATOM 294 O ASN A 19 0.938 10.107 -1.323 1.00 0.00 O ATOM 295 CB ASN A 19 -1.435 11.447 -3.180 1.00 0.00 C ATOM 296 CG ASN A 19 -1.158 12.368 -1.990 1.00 0.00 C ATOM 297 OD1 ASN A 19 -0.024 12.658 -1.646 1.00 0.00 O ATOM 298 ND2 ASN A 19 -2.256 12.811 -1.382 1.00 0.00 N ATOM 0 H ASN A 19 -1.239 8.618 -3.895 1.00 0.00 H new ATOM 0 HA ASN A 19 0.576 10.914 -3.731 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.528 12.040 -4.090 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.386 10.935 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.178 13.432 -0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.176 12.529 -1.721 1.00 0.00 H new ATOM 305 N LEU A 20 -0.946 8.885 -1.597 1.00 0.00 N ATOM 306 CA LEU A 20 -0.819 8.200 -0.323 1.00 0.00 C ATOM 307 C LEU A 20 -0.232 6.806 -0.553 1.00 0.00 C ATOM 308 O LEU A 20 -0.082 6.372 -1.695 1.00 0.00 O ATOM 309 CB LEU A 20 -2.160 8.188 0.414 1.00 0.00 C ATOM 310 CG LEU A 20 -2.875 9.536 0.526 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.274 9.467 -0.089 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.912 10.018 1.978 1.00 0.00 C ATOM 0 H LEU A 20 -1.763 8.617 -2.146 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.127 8.734 0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.824 7.488 -0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.996 7.801 1.420 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.308 10.272 -0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.761 10.438 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.195 9.200 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.864 8.714 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.426 10.978 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.443 9.289 2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.894 10.131 2.350 1.00 0.00 H new ATOM 324 N CYS A 21 0.085 6.142 0.549 1.00 0.00 N ATOM 325 CA CYS A 21 0.652 4.807 0.482 1.00 0.00 C ATOM 326 C CYS A 21 -0.440 3.801 0.852 1.00 0.00 C ATOM 327 O CYS A 21 -1.292 4.086 1.691 1.00 0.00 O ATOM 328 CB CYS A 21 1.883 4.669 1.380 1.00 0.00 C ATOM 329 SG CYS A 21 3.403 5.447 0.723 1.00 0.00 S ATOM 0 H CYS A 21 -0.040 6.505 1.494 1.00 0.00 H new ATOM 0 HA CYS A 21 0.999 4.608 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.658 5.108 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.077 3.609 1.547 1.00 0.00 H new ATOM 334 N TYR A 22 -0.379 2.645 0.207 1.00 0.00 N ATOM 335 CA TYR A 22 -1.352 1.596 0.459 1.00 0.00 C ATOM 336 C TYR A 22 -0.661 0.251 0.694 1.00 0.00 C ATOM 337 O TYR A 22 0.475 0.050 0.264 1.00 0.00 O ATOM 338 CB TYR A 22 -2.207 1.502 -0.807 1.00 0.00 C ATOM 339 CG TYR A 22 -1.669 0.519 -1.849 1.00 0.00 C ATOM 340 CD1 TYR A 22 -0.674 0.914 -2.721 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.179 -0.762 -1.918 1.00 0.00 C ATOM 342 CE1 TYR A 22 -0.168 -0.012 -3.702 1.00 0.00 C ATOM 343 CE2 TYR A 22 -1.673 -1.687 -2.899 1.00 0.00 C ATOM 344 CZ TYR A 22 -0.693 -1.266 -3.743 1.00 0.00 C ATOM 345 OH TYR A 22 -0.215 -2.139 -4.668 1.00 0.00 O ATOM 0 H TYR A 22 0.329 2.412 -0.489 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.942 1.825 1.347 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.218 1.204 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.279 2.491 -1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.275 1.916 -2.668 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.958 -1.071 -1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.611 0.283 -4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.063 -2.692 -2.963 1.00 0.00 H new ATOM 0 HH TYR A 22 0.724 -1.932 -4.859 1.00 0.00 H new ATOM 355 N LYS A 23 -1.374 -0.633 1.375 1.00 0.00 N ATOM 356 CA LYS A 23 -0.843 -1.953 1.672 1.00 0.00 C ATOM 357 C LYS A 23 -2.003 -2.931 1.875 1.00 0.00 C ATOM 358 O LYS A 23 -2.960 -2.625 2.585 1.00 0.00 O ATOM 359 CB LYS A 23 0.120 -1.887 2.859 1.00 0.00 C ATOM 360 CG LYS A 23 -0.440 -1.000 3.972 1.00 0.00 C ATOM 361 CD LYS A 23 0.539 -0.908 5.145 1.00 0.00 C ATOM 362 CE LYS A 23 0.944 0.543 5.409 1.00 0.00 C ATOM 363 NZ LYS A 23 1.251 0.743 6.842 1.00 0.00 N ATOM 0 H LYS A 23 -2.315 -0.462 1.730 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.255 -2.325 0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.297 -2.891 3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.083 -1.498 2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.639 -0.002 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.392 -1.403 4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.081 -1.330 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.426 -1.504 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.815 0.799 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.138 1.212 5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.524 1.733 7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.410 0.518 7.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.035 0.118 7.120 1.00 0.00 H new ATOM 377 N MET A 24 -1.879 -4.086 1.238 1.00 0.00 N ATOM 378 CA MET A 24 -2.904 -5.109 1.340 1.00 0.00 C ATOM 379 C MET A 24 -2.362 -6.362 2.033 1.00 0.00 C ATOM 380 O MET A 24 -1.181 -6.681 1.911 1.00 0.00 O ATOM 381 CB MET A 24 -3.401 -5.476 -0.060 1.00 0.00 C ATOM 382 CG MET A 24 -4.074 -4.277 -0.734 1.00 0.00 C ATOM 383 SD MET A 24 -3.964 -4.434 -2.508 1.00 0.00 S ATOM 384 CE MET A 24 -5.083 -5.799 -2.769 1.00 0.00 C ATOM 0 H MET A 24 -1.084 -4.335 0.650 1.00 0.00 H new ATOM 0 HA MET A 24 -3.727 -4.713 1.936 1.00 0.00 H new ATOM 0 HB2 MET A 24 -2.564 -5.818 -0.669 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.107 -6.304 0.006 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.119 -4.218 -0.430 1.00 0.00 H new ATOM 0 HG3 MET A 24 -3.595 -3.352 -0.412 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.523 -6.666 -3.119 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.583 -6.044 -1.832 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.827 -5.522 -3.516 1.00 0.00 H new ATOM 394 N PHE A 25 -3.253 -7.038 2.745 1.00 0.00 N ATOM 395 CA PHE A 25 -2.879 -8.247 3.457 1.00 0.00 C ATOM 396 C PHE A 25 -3.999 -9.287 3.399 1.00 0.00 C ATOM 397 O PHE A 25 -5.157 -8.944 3.163 1.00 0.00 O ATOM 398 CB PHE A 25 -2.641 -7.852 4.916 1.00 0.00 C ATOM 399 CG PHE A 25 -1.864 -6.546 5.088 1.00 0.00 C ATOM 400 CD1 PHE A 25 -2.416 -5.368 4.692 1.00 0.00 C ATOM 401 CD2 PHE A 25 -0.620 -6.563 5.638 1.00 0.00 C ATOM 402 CE1 PHE A 25 -1.694 -4.156 4.852 1.00 0.00 C ATOM 403 CE2 PHE A 25 0.103 -5.351 5.798 1.00 0.00 C ATOM 404 CZ PHE A 25 -0.450 -4.173 5.401 1.00 0.00 C ATOM 0 H PHE A 25 -4.232 -6.771 2.843 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.990 -8.685 3.004 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.604 -7.759 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.098 -8.654 5.415 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.404 -5.354 4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.182 -7.498 5.953 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.133 -3.221 4.538 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.091 -5.364 6.234 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.099 -3.251 5.522 1.00 0.00 H new ATOM 414 N MET A 26 -3.616 -10.536 3.617 1.00 0.00 N ATOM 415 CA MET A 26 -4.575 -11.628 3.591 1.00 0.00 C ATOM 416 C MET A 26 -5.389 -11.672 4.886 1.00 0.00 C ATOM 417 O MET A 26 -4.970 -11.130 5.906 1.00 0.00 O ATOM 418 CB MET A 26 -3.834 -12.954 3.409 1.00 0.00 C ATOM 419 CG MET A 26 -3.081 -12.983 2.077 1.00 0.00 C ATOM 420 SD MET A 26 -2.583 -14.653 1.693 1.00 0.00 S ATOM 421 CE MET A 26 -4.077 -15.252 0.920 1.00 0.00 C ATOM 0 H MET A 26 -2.655 -10.817 3.812 1.00 0.00 H new ATOM 0 HA MET A 26 -5.259 -11.467 2.758 1.00 0.00 H new ATOM 0 HB2 MET A 26 -3.132 -13.098 4.231 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.544 -13.780 3.447 1.00 0.00 H new ATOM 0 HG2 MET A 26 -3.716 -12.592 1.282 1.00 0.00 H new ATOM 0 HG3 MET A 26 -2.205 -12.337 2.131 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.154 -16.330 1.063 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.941 -14.764 1.371 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.050 -15.029 -0.146 1.00 0.00 H new ATOM 431 N MET A 27 -6.539 -12.325 4.801 1.00 0.00 N ATOM 432 CA MET A 27 -7.417 -12.447 5.953 1.00 0.00 C ATOM 433 C MET A 27 -6.745 -13.247 7.072 1.00 0.00 C ATOM 434 O MET A 27 -6.952 -12.965 8.251 1.00 0.00 O ATOM 435 CB MET A 27 -8.714 -13.143 5.535 1.00 0.00 C ATOM 436 CG MET A 27 -9.730 -12.133 4.998 1.00 0.00 C ATOM 437 SD MET A 27 -10.606 -11.369 6.353 1.00 0.00 S ATOM 438 CE MET A 27 -10.139 -9.665 6.103 1.00 0.00 C ATOM 0 H MET A 27 -6.883 -12.775 3.953 1.00 0.00 H new ATOM 0 HA MET A 27 -7.636 -11.447 6.328 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.500 -13.890 4.771 1.00 0.00 H new ATOM 0 HB3 MET A 27 -9.138 -13.672 6.388 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.221 -11.371 4.408 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.435 -12.632 4.334 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.603 -9.044 6.869 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.055 -9.572 6.168 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.473 -9.337 5.119 1.00 0.00 H new ATOM 448 N SER A 28 -5.955 -14.228 6.661 1.00 0.00 N ATOM 449 CA SER A 28 -5.252 -15.071 7.613 1.00 0.00 C ATOM 450 C SER A 28 -4.107 -14.288 8.259 1.00 0.00 C ATOM 451 O SER A 28 -4.334 -13.476 9.155 1.00 0.00 O ATOM 452 CB SER A 28 -4.717 -16.336 6.940 1.00 0.00 C ATOM 453 OG SER A 28 -3.827 -17.056 7.787 1.00 0.00 O ATOM 0 H SER A 28 -5.786 -14.458 5.682 1.00 0.00 H new ATOM 0 HA SER A 28 -5.958 -15.375 8.386 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.552 -16.979 6.661 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.201 -16.066 6.018 1.00 0.00 H new ATOM 0 HG SER A 28 -3.509 -17.858 7.321 1.00 0.00 H new ATOM 459 N ASP A 29 -2.903 -14.560 7.779 1.00 0.00 N ATOM 460 CA ASP A 29 -1.722 -13.892 8.298 1.00 0.00 C ATOM 461 C ASP A 29 -1.648 -12.475 7.723 1.00 0.00 C ATOM 462 O ASP A 29 -1.025 -12.253 6.687 1.00 0.00 O ATOM 463 CB ASP A 29 -0.446 -14.632 7.893 1.00 0.00 C ATOM 464 CG ASP A 29 0.741 -14.442 8.840 1.00 0.00 C ATOM 465 OD1 ASP A 29 0.660 -13.512 9.671 1.00 0.00 O ATOM 466 OD2 ASP A 29 1.701 -15.231 8.710 1.00 0.00 O ATOM 0 H ASP A 29 -2.720 -15.234 7.036 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.798 -13.872 9.385 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.668 -15.697 7.823 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.153 -14.301 6.897 1.00 0.00 H new ATOM 471 N LEU A 30 -2.296 -11.553 8.421 1.00 0.00 N ATOM 472 CA LEU A 30 -2.312 -10.164 7.993 1.00 0.00 C ATOM 473 C LEU A 30 -0.953 -9.528 8.290 1.00 0.00 C ATOM 474 O LEU A 30 -0.715 -8.373 7.942 1.00 0.00 O ATOM 475 CB LEU A 30 -3.491 -9.423 8.626 1.00 0.00 C ATOM 476 CG LEU A 30 -4.830 -10.162 8.621 1.00 0.00 C ATOM 477 CD1 LEU A 30 -5.257 -10.536 10.041 1.00 0.00 C ATOM 478 CD2 LEU A 30 -5.903 -9.345 7.896 1.00 0.00 C ATOM 0 H LEU A 30 -2.814 -11.741 9.280 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.466 -10.098 6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.233 -9.186 9.658 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.620 -8.475 8.104 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.704 -11.093 8.068 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.212 -11.060 10.008 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.503 -11.183 10.489 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.360 -9.631 10.640 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.846 -9.892 7.906 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.034 -8.387 8.400 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.594 -9.173 6.865 1.00 0.00 H new ATOM 490 N THR A 31 -0.096 -10.310 8.932 1.00 0.00 N ATOM 491 CA THR A 31 1.233 -9.837 9.280 1.00 0.00 C ATOM 492 C THR A 31 2.196 -10.046 8.110 1.00 0.00 C ATOM 493 O THR A 31 3.366 -9.673 8.190 1.00 0.00 O ATOM 494 CB THR A 31 1.668 -10.551 10.561 1.00 0.00 C ATOM 495 OG1 THR A 31 1.734 -9.510 11.532 1.00 0.00 O ATOM 496 CG2 THR A 31 3.103 -11.076 10.479 1.00 0.00 C ATOM 0 H THR A 31 -0.297 -11.268 9.220 1.00 0.00 H new ATOM 0 HA THR A 31 1.234 -8.764 9.473 1.00 0.00 H new ATOM 0 HB THR A 31 0.989 -11.379 10.764 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.008 -9.885 12.395 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.362 -11.574 11.413 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.185 -11.785 9.655 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.786 -10.243 10.310 1.00 0.00 H new ATOM 504 N ILE A 32 1.669 -10.642 7.050 1.00 0.00 N ATOM 505 CA ILE A 32 2.468 -10.904 5.866 1.00 0.00 C ATOM 506 C ILE A 32 1.822 -10.223 4.658 1.00 0.00 C ATOM 507 O ILE A 32 0.927 -10.784 4.029 1.00 0.00 O ATOM 508 CB ILE A 32 2.676 -12.409 5.682 1.00 0.00 C ATOM 509 CG1 ILE A 32 2.623 -13.138 7.028 1.00 0.00 C ATOM 510 CG2 ILE A 32 3.975 -12.696 4.926 1.00 0.00 C ATOM 511 CD1 ILE A 32 3.942 -12.980 7.788 1.00 0.00 C ATOM 0 H ILE A 32 0.699 -10.951 6.987 1.00 0.00 H new ATOM 0 HA ILE A 32 3.465 -10.478 5.979 1.00 0.00 H new ATOM 0 HB ILE A 32 1.858 -12.795 5.073 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.803 -12.743 7.628 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.417 -14.196 6.865 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.098 -13.773 4.809 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.935 -12.227 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.819 -12.293 5.486 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.879 -13.507 8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.756 -13.398 7.195 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.132 -11.922 7.970 1.00 0.00 H new ATOM 523 N PRO A 33 2.302 -9.022 4.371 1.00 0.00 N ATOM 524 CA PRO A 33 1.766 -8.233 3.215 1.00 0.00 C ATOM 525 C PRO A 33 1.659 -8.890 1.796 1.00 0.00 C ATOM 526 O PRO A 33 2.516 -9.683 1.409 1.00 0.00 O ATOM 527 CB PRO A 33 2.673 -6.981 3.221 1.00 0.00 C ATOM 528 CG PRO A 33 3.231 -6.875 4.641 1.00 0.00 C ATOM 529 CD PRO A 33 3.379 -8.325 5.098 1.00 0.00 C ATOM 0 HA PRO A 33 0.700 -8.068 3.373 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.477 -7.078 2.491 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.108 -6.088 2.956 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.188 -6.354 4.654 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.557 -6.319 5.293 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.360 -8.728 4.846 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.263 -8.420 6.178 1.00 0.00 H new ATOM 537 N VAL A 34 0.601 -8.525 1.088 1.00 0.00 N ATOM 538 CA VAL A 34 0.373 -9.054 -0.245 1.00 0.00 C ATOM 539 C VAL A 34 0.657 -7.963 -1.279 1.00 0.00 C ATOM 540 O VAL A 34 1.195 -8.242 -2.349 1.00 0.00 O ATOM 541 CB VAL A 34 -1.046 -9.621 -0.348 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.379 -10.488 0.867 1.00 0.00 C ATOM 543 CG2 VAL A 34 -2.072 -8.499 -0.519 1.00 0.00 C ATOM 0 H VAL A 34 -0.109 -7.868 1.413 1.00 0.00 H new ATOM 0 HA VAL A 34 1.055 -9.880 -0.449 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.091 -10.255 -1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.392 -10.878 0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.675 -11.318 0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.308 -9.887 1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.072 -8.928 -0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.025 -7.829 0.339 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.852 -7.940 -1.429 1.00 0.00 H new ATOM 553 N LYS A 35 0.282 -6.743 -0.923 1.00 0.00 N ATOM 554 CA LYS A 35 0.491 -5.609 -1.806 1.00 0.00 C ATOM 555 C LYS A 35 1.130 -4.465 -1.017 1.00 0.00 C ATOM 556 O LYS A 35 0.722 -4.177 0.107 1.00 0.00 O ATOM 557 CB LYS A 35 -0.818 -5.222 -2.499 1.00 0.00 C ATOM 558 CG LYS A 35 -1.545 -6.460 -3.028 1.00 0.00 C ATOM 559 CD LYS A 35 -1.794 -6.349 -4.533 1.00 0.00 C ATOM 560 CE LYS A 35 -1.380 -7.634 -5.253 1.00 0.00 C ATOM 561 NZ LYS A 35 -1.493 -7.465 -6.719 1.00 0.00 N ATOM 0 H LYS A 35 -0.165 -6.515 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 35 1.184 -5.871 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.461 -4.690 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.610 -4.539 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.953 -7.351 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.495 -6.579 -2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.850 -6.149 -4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.234 -5.505 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.355 -7.892 -4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.011 -8.461 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.208 -8.346 -7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.478 -7.240 -6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.872 -6.690 -7.028 1.00 0.00 H new ATOM 575 N ARG A 36 2.122 -3.842 -1.638 1.00 0.00 N ATOM 576 CA ARG A 36 2.822 -2.735 -1.008 1.00 0.00 C ATOM 577 C ARG A 36 3.257 -1.714 -2.061 1.00 0.00 C ATOM 578 O ARG A 36 4.170 -1.975 -2.843 1.00 0.00 O ATOM 579 CB ARG A 36 4.053 -3.226 -0.243 1.00 0.00 C ATOM 580 CG ARG A 36 3.718 -3.486 1.226 1.00 0.00 C ATOM 581 CD ARG A 36 4.928 -3.211 2.122 1.00 0.00 C ATOM 582 NE ARG A 36 4.477 -2.772 3.461 1.00 0.00 N ATOM 583 CZ ARG A 36 5.287 -2.639 4.520 1.00 0.00 C ATOM 584 NH1 ARG A 36 6.594 -2.912 4.403 1.00 0.00 N ATOM 585 NH2 ARG A 36 4.790 -2.235 5.698 1.00 0.00 N ATOM 0 H ARG A 36 2.457 -4.083 -2.571 1.00 0.00 H new ATOM 0 HA ARG A 36 2.135 -2.265 -0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.429 -4.141 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.848 -2.484 -0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.885 -2.853 1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.395 -4.520 1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.537 -4.111 2.211 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.557 -2.444 1.672 1.00 0.00 H new ATOM 0 HE ARG A 36 3.488 -2.557 3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.972 -3.221 3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.210 -2.811 5.209 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.795 -2.029 5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.407 -2.134 6.504 1.00 0.00 H new ATOM 599 N GLY A 37 2.584 -0.573 -2.046 1.00 0.00 N ATOM 600 CA GLY A 37 2.889 0.488 -2.991 1.00 0.00 C ATOM 601 C GLY A 37 2.199 1.793 -2.589 1.00 0.00 C ATOM 602 O GLY A 37 2.069 2.093 -1.404 1.00 0.00 O ATOM 0 H GLY A 37 1.829 -0.360 -1.395 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.967 0.641 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.567 0.194 -3.990 1.00 0.00 H new ATOM 606 N CYS A 38 1.775 2.536 -3.601 1.00 0.00 N ATOM 607 CA CYS A 38 1.102 3.803 -3.370 1.00 0.00 C ATOM 608 C CYS A 38 -0.211 3.800 -4.156 1.00 0.00 C ATOM 609 O CYS A 38 -0.373 3.024 -5.096 1.00 0.00 O ATOM 610 CB CYS A 38 1.988 4.992 -3.745 1.00 0.00 C ATOM 611 SG CYS A 38 3.658 4.971 -2.995 1.00 0.00 S ATOM 0 H CYS A 38 1.885 2.285 -4.583 1.00 0.00 H new ATOM 0 HA CYS A 38 0.888 3.915 -2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.092 5.022 -4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.483 5.911 -3.448 1.00 0.00 H new ATOM 616 N ILE A 39 -1.114 4.676 -3.741 1.00 0.00 N ATOM 617 CA ILE A 39 -2.407 4.783 -4.394 1.00 0.00 C ATOM 618 C ILE A 39 -2.911 6.224 -4.283 1.00 0.00 C ATOM 619 O ILE A 39 -2.354 7.024 -3.533 1.00 0.00 O ATOM 620 CB ILE A 39 -3.380 3.747 -3.830 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.444 3.373 -4.864 1.00 0.00 C ATOM 622 CG2 ILE A 39 -4.002 4.234 -2.519 1.00 0.00 C ATOM 623 CD1 ILE A 39 -4.545 1.854 -5.024 1.00 0.00 C ATOM 0 H ILE A 39 -0.976 5.318 -2.961 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.317 4.556 -5.456 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.819 2.841 -3.603 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.410 3.775 -4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.199 3.828 -5.824 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.690 3.478 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.215 4.409 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.545 5.162 -2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.309 1.616 -5.765 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.584 1.458 -5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.814 1.405 -4.068 1.00 0.00 H new ATOM 635 N ASP A 40 -3.959 6.511 -5.042 1.00 0.00 N ATOM 636 CA ASP A 40 -4.544 7.841 -5.038 1.00 0.00 C ATOM 637 C ASP A 40 -5.769 7.852 -4.122 1.00 0.00 C ATOM 638 O ASP A 40 -6.026 8.839 -3.436 1.00 0.00 O ATOM 639 CB ASP A 40 -4.999 8.246 -6.442 1.00 0.00 C ATOM 640 CG ASP A 40 -5.083 9.754 -6.685 1.00 0.00 C ATOM 641 OD1 ASP A 40 -4.542 10.496 -5.837 1.00 0.00 O ATOM 642 OD2 ASP A 40 -5.687 10.131 -7.711 1.00 0.00 O ATOM 0 H ASP A 40 -4.418 5.845 -5.664 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.786 8.542 -4.688 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.311 7.814 -7.169 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.979 7.808 -6.630 1.00 0.00 H new ATOM 647 N VAL A 41 -6.493 6.742 -4.142 1.00 0.00 N ATOM 648 CA VAL A 41 -7.685 6.612 -3.321 1.00 0.00 C ATOM 649 C VAL A 41 -7.571 5.352 -2.461 1.00 0.00 C ATOM 650 O VAL A 41 -7.030 4.340 -2.904 1.00 0.00 O ATOM 651 CB VAL A 41 -8.932 6.621 -4.207 1.00 0.00 C ATOM 652 CG1 VAL A 41 -10.100 7.316 -3.502 1.00 0.00 C ATOM 653 CG2 VAL A 41 -8.641 7.273 -5.560 1.00 0.00 C ATOM 0 H VAL A 41 -6.277 5.925 -4.713 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.778 7.460 -2.643 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.219 5.586 -4.391 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.974 7.309 -4.153 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.332 6.789 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.826 8.346 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.545 7.266 -6.169 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.316 8.302 -5.406 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.855 6.717 -6.070 1.00 0.00 H new ATOM 663 N CYS A 42 -8.090 5.454 -1.247 1.00 0.00 N ATOM 664 CA CYS A 42 -8.054 4.336 -0.320 1.00 0.00 C ATOM 665 C CYS A 42 -9.109 3.317 -0.756 1.00 0.00 C ATOM 666 O CYS A 42 -10.307 3.578 -0.659 1.00 0.00 O ATOM 667 CB CYS A 42 -8.264 4.793 1.125 1.00 0.00 C ATOM 668 SG CYS A 42 -7.453 3.743 2.386 1.00 0.00 S ATOM 0 H CYS A 42 -8.538 6.295 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.069 3.870 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.892 5.812 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.334 4.823 1.330 1.00 0.00 H new ATOM 673 N PRO A 43 -8.624 2.177 -1.225 1.00 0.00 N ATOM 674 CA PRO A 43 -9.538 1.084 -1.691 1.00 0.00 C ATOM 675 C PRO A 43 -10.508 0.384 -0.676 1.00 0.00 C ATOM 676 O PRO A 43 -10.295 0.444 0.534 1.00 0.00 O ATOM 677 CB PRO A 43 -8.554 0.091 -2.352 1.00 0.00 C ATOM 678 CG PRO A 43 -7.253 0.867 -2.558 1.00 0.00 C ATOM 679 CD PRO A 43 -7.192 1.825 -1.371 1.00 0.00 C ATOM 0 HA PRO A 43 -10.301 1.521 -2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.393 -0.780 -1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.946 -0.274 -3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.391 0.200 -2.576 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.258 1.407 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.790 1.350 -0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.571 2.697 -1.575 1.00 0.00 H new ATOM 687 N LYS A 44 -11.532 -0.249 -1.228 1.00 0.00 N ATOM 688 CA LYS A 44 -12.511 -0.943 -0.408 1.00 0.00 C ATOM 689 C LYS A 44 -11.908 -2.254 0.100 1.00 0.00 C ATOM 690 O LYS A 44 -11.185 -2.933 -0.629 1.00 0.00 O ATOM 691 CB LYS A 44 -13.820 -1.126 -1.179 1.00 0.00 C ATOM 692 CG LYS A 44 -14.346 0.215 -1.694 1.00 0.00 C ATOM 693 CD LYS A 44 -15.389 0.797 -0.738 1.00 0.00 C ATOM 694 CE LYS A 44 -15.868 2.168 -1.220 1.00 0.00 C ATOM 695 NZ LYS A 44 -15.147 3.249 -0.511 1.00 0.00 N ATOM 0 H LYS A 44 -11.705 -0.296 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.764 -0.348 0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.660 -1.804 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.565 -1.589 -0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.519 0.916 -1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.787 0.082 -2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.238 0.117 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -14.962 0.887 0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.706 2.259 -2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.940 2.266 -1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.485 4.172 -0.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -15.322 3.171 0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -14.127 3.165 -0.695 1.00 0.00 H new ATOM 709 N ASN A 45 -12.226 -2.571 1.346 1.00 0.00 N ATOM 710 CA ASN A 45 -11.724 -3.789 1.961 1.00 0.00 C ATOM 711 C ASN A 45 -12.648 -4.953 1.602 1.00 0.00 C ATOM 712 O ASN A 45 -13.847 -4.763 1.409 1.00 0.00 O ATOM 713 CB ASN A 45 -11.692 -3.663 3.485 1.00 0.00 C ATOM 714 CG ASN A 45 -10.494 -2.828 3.942 1.00 0.00 C ATOM 715 OD1 ASN A 45 -9.649 -2.428 3.158 1.00 0.00 O ATOM 716 ND2 ASN A 45 -10.469 -2.588 5.250 1.00 0.00 N ATOM 0 H ASN A 45 -12.825 -2.006 1.947 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.713 -3.962 1.592 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.616 -3.202 3.835 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.641 -4.655 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.710 -2.039 5.653 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.209 -2.953 5.850 1.00 0.00 H new ATOM 723 N SER A 46 -12.054 -6.135 1.522 1.00 0.00 N ATOM 724 CA SER A 46 -12.808 -7.331 1.189 1.00 0.00 C ATOM 725 C SER A 46 -12.738 -8.333 2.344 1.00 0.00 C ATOM 726 O SER A 46 -11.971 -8.145 3.287 1.00 0.00 O ATOM 727 CB SER A 46 -12.288 -7.970 -0.100 1.00 0.00 C ATOM 728 OG SER A 46 -10.916 -8.343 0.005 1.00 0.00 O ATOM 0 H SER A 46 -11.059 -6.289 1.682 1.00 0.00 H new ATOM 0 HA SER A 46 -13.847 -7.045 1.027 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.886 -8.850 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.411 -7.271 -0.927 1.00 0.00 H new ATOM 0 HG SER A 46 -10.497 -7.846 0.739 1.00 0.00 H new ATOM 734 N LEU A 47 -13.547 -9.375 2.232 1.00 0.00 N ATOM 735 CA LEU A 47 -13.587 -10.407 3.254 1.00 0.00 C ATOM 736 C LEU A 47 -12.496 -11.441 2.971 1.00 0.00 C ATOM 737 O LEU A 47 -12.496 -12.525 3.553 1.00 0.00 O ATOM 738 CB LEU A 47 -14.990 -11.005 3.357 1.00 0.00 C ATOM 739 CG LEU A 47 -16.085 -10.068 3.870 1.00 0.00 C ATOM 740 CD1 LEU A 47 -17.475 -10.621 3.552 1.00 0.00 C ATOM 741 CD2 LEU A 47 -15.909 -9.784 5.363 1.00 0.00 C ATOM 0 H LEU A 47 -14.181 -9.527 1.448 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.376 -9.981 4.235 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.282 -11.367 2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -14.945 -11.873 4.015 1.00 0.00 H new ATOM 0 HG LEU A 47 -15.991 -9.116 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -18.234 -9.935 3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.586 -10.729 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.597 -11.594 4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -16.700 -9.116 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -15.961 -10.720 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -14.940 -9.314 5.532 1.00 0.00 H new ATOM 753 N LEU A 48 -11.591 -11.069 2.078 1.00 0.00 N ATOM 754 CA LEU A 48 -10.496 -11.952 1.710 1.00 0.00 C ATOM 755 C LEU A 48 -9.166 -11.240 1.965 1.00 0.00 C ATOM 756 O LEU A 48 -8.232 -11.835 2.502 1.00 0.00 O ATOM 757 CB LEU A 48 -10.664 -12.444 0.271 1.00 0.00 C ATOM 758 CG LEU A 48 -12.015 -13.077 -0.068 1.00 0.00 C ATOM 759 CD1 LEU A 48 -12.552 -12.544 -1.398 1.00 0.00 C ATOM 760 CD2 LEU A 48 -11.923 -14.604 -0.058 1.00 0.00 C ATOM 0 H LEU A 48 -11.593 -10.169 1.598 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.504 -12.848 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.501 -11.602 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.881 -13.174 0.064 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.729 -12.792 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.513 -13.010 -1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.679 -11.463 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.847 -12.778 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.897 -15.029 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.190 -14.929 -0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.617 -14.944 0.931 1.00 0.00 H new ATOM 772 N VAL A 49 -9.122 -9.977 1.569 1.00 0.00 N ATOM 773 CA VAL A 49 -7.920 -9.178 1.749 1.00 0.00 C ATOM 774 C VAL A 49 -8.294 -7.843 2.396 1.00 0.00 C ATOM 775 O VAL A 49 -9.390 -7.329 2.179 1.00 0.00 O ATOM 776 CB VAL A 49 -7.198 -9.013 0.410 1.00 0.00 C ATOM 777 CG1 VAL A 49 -8.186 -8.669 -0.707 1.00 0.00 C ATOM 778 CG2 VAL A 49 -6.095 -7.958 0.510 1.00 0.00 C ATOM 0 H VAL A 49 -9.898 -9.487 1.124 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.223 -9.680 2.420 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.730 -9.966 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.647 -8.557 -1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.920 -9.469 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.695 -7.736 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.597 -7.860 -0.455 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.532 -7.000 0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.369 -8.261 1.264 1.00 0.00 H new ATOM 788 N LYS A 50 -7.361 -7.320 3.178 1.00 0.00 N ATOM 789 CA LYS A 50 -7.578 -6.056 3.859 1.00 0.00 C ATOM 790 C LYS A 50 -6.600 -5.013 3.313 1.00 0.00 C ATOM 791 O LYS A 50 -5.425 -5.309 3.104 1.00 0.00 O ATOM 792 CB LYS A 50 -7.495 -6.242 5.375 1.00 0.00 C ATOM 793 CG LYS A 50 -7.812 -4.936 6.107 1.00 0.00 C ATOM 794 CD LYS A 50 -8.955 -5.130 7.106 1.00 0.00 C ATOM 795 CE LYS A 50 -9.058 -3.937 8.058 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.438 -4.260 9.364 1.00 0.00 N ATOM 0 H LYS A 50 -6.453 -7.749 3.355 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.584 -5.685 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.194 -7.017 5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.497 -6.583 5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.923 -4.583 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.083 -4.166 5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.895 -5.254 6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.792 -6.043 7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.564 -3.070 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.105 -3.669 8.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.517 -3.439 9.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.927 -5.074 9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.434 -4.494 9.223 1.00 0.00 H new ATOM 810 N TYR A 51 -7.121 -3.814 3.098 1.00 0.00 N ATOM 811 CA TYR A 51 -6.309 -2.726 2.580 1.00 0.00 C ATOM 812 C TYR A 51 -6.052 -1.673 3.660 1.00 0.00 C ATOM 813 O TYR A 51 -6.946 -1.346 4.439 1.00 0.00 O ATOM 814 CB TYR A 51 -7.124 -2.093 1.451 1.00 0.00 C ATOM 815 CG TYR A 51 -7.500 -3.068 0.333 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.357 -4.118 0.593 1.00 0.00 C ATOM 817 CD2 TYR A 51 -6.983 -2.897 -0.935 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.711 -5.036 -0.459 1.00 0.00 C ATOM 819 CE2 TYR A 51 -7.337 -3.814 -1.988 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.184 -4.838 -1.698 1.00 0.00 C ATOM 821 OH TYR A 51 -8.519 -5.705 -2.691 1.00 0.00 O ATOM 0 H TYR A 51 -8.096 -3.572 3.273 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.342 -3.096 2.240 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.036 -1.667 1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.554 -1.268 1.023 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.762 -4.251 1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.312 -2.075 -1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.379 -5.863 -0.269 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.939 -3.691 -2.985 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.070 -5.441 -3.521 1.00 0.00 H new ATOM 831 N VAL A 52 -4.826 -1.171 3.670 1.00 0.00 N ATOM 832 CA VAL A 52 -4.439 -0.162 4.642 1.00 0.00 C ATOM 833 C VAL A 52 -3.653 0.945 3.934 1.00 0.00 C ATOM 834 O VAL A 52 -2.696 0.667 3.213 1.00 0.00 O ATOM 835 CB VAL A 52 -3.660 -0.809 5.787 1.00 0.00 C ATOM 836 CG1 VAL A 52 -2.700 0.193 6.433 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.609 -1.406 6.827 1.00 0.00 C ATOM 0 H VAL A 52 -4.088 -1.444 3.021 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.321 0.298 5.087 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.065 -1.622 5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.158 -0.293 7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.991 0.551 5.687 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.266 1.036 6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.029 -1.860 7.631 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.242 -0.619 7.236 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.233 -2.166 6.356 1.00 0.00 H new ATOM 847 N CYS A 53 -4.087 2.176 4.166 1.00 0.00 N ATOM 848 CA CYS A 53 -3.436 3.325 3.561 1.00 0.00 C ATOM 849 C CYS A 53 -2.574 4.005 4.626 1.00 0.00 C ATOM 850 O CYS A 53 -2.753 3.767 5.820 1.00 0.00 O ATOM 851 CB CYS A 53 -4.450 4.290 2.945 1.00 0.00 C ATOM 852 SG CYS A 53 -5.581 3.537 1.719 1.00 0.00 S ATOM 0 H CYS A 53 -4.881 2.402 4.765 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.801 2.995 2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.045 4.729 3.746 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.909 5.106 2.466 1.00 0.00 H new ATOM 857 N CYS A 54 -1.657 4.838 4.156 1.00 0.00 N ATOM 858 CA CYS A 54 -0.766 5.554 5.054 1.00 0.00 C ATOM 859 C CYS A 54 -0.154 6.728 4.287 1.00 0.00 C ATOM 860 O CYS A 54 0.252 6.578 3.135 1.00 0.00 O ATOM 861 CB CYS A 54 0.307 4.635 5.640 1.00 0.00 C ATOM 862 SG CYS A 54 1.107 3.521 4.429 1.00 0.00 S ATOM 0 H CYS A 54 -1.512 5.033 3.165 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.332 5.932 5.906 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.075 5.250 6.110 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.143 4.030 6.427 1.00 0.00 H new ATOM 867 N ASN A 55 -0.107 7.871 4.956 1.00 0.00 N ATOM 868 CA ASN A 55 0.449 9.070 4.353 1.00 0.00 C ATOM 869 C ASN A 55 1.870 9.285 4.873 1.00 0.00 C ATOM 870 O ASN A 55 2.471 10.333 4.636 1.00 0.00 O ATOM 871 CB ASN A 55 -0.381 10.304 4.715 1.00 0.00 C ATOM 872 CG ASN A 55 -1.047 10.134 6.081 1.00 0.00 C ATOM 873 OD1 ASN A 55 -2.248 10.288 6.238 1.00 0.00 O ATOM 874 ND2 ASN A 55 -0.205 9.810 7.057 1.00 0.00 N ATOM 0 H ASN A 55 -0.445 7.992 5.911 1.00 0.00 H new ATOM 0 HA ASN A 55 0.444 8.937 3.271 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.258 11.187 4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.143 10.471 3.953 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.553 9.675 8.006 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.789 9.697 6.857 1.00 0.00 H new ATOM 881 N THR A 56 2.370 8.277 5.573 1.00 0.00 N ATOM 882 CA THR A 56 3.711 8.344 6.128 1.00 0.00 C ATOM 883 C THR A 56 4.717 7.696 5.174 1.00 0.00 C ATOM 884 O THR A 56 4.336 6.921 4.298 1.00 0.00 O ATOM 885 CB THR A 56 3.681 7.693 7.513 1.00 0.00 C ATOM 886 OG1 THR A 56 2.894 6.519 7.329 1.00 0.00 O ATOM 887 CG2 THR A 56 2.888 8.517 8.530 1.00 0.00 C ATOM 0 H THR A 56 1.870 7.409 5.768 1.00 0.00 H new ATOM 0 HA THR A 56 4.040 9.377 6.244 1.00 0.00 H new ATOM 0 HB THR A 56 4.701 7.557 7.872 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.825 6.035 8.178 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.898 8.011 9.495 1.00 0.00 H new ATOM 0 HG22 THR A 56 3.342 9.503 8.632 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.859 8.625 8.188 1.00 0.00 H new ATOM 895 N ASP A 57 5.980 8.037 5.378 1.00 0.00 N ATOM 896 CA ASP A 57 7.043 7.499 4.547 1.00 0.00 C ATOM 897 C ASP A 57 7.430 6.109 5.057 1.00 0.00 C ATOM 898 O ASP A 57 7.198 5.785 6.221 1.00 0.00 O ATOM 899 CB ASP A 57 8.289 8.386 4.601 1.00 0.00 C ATOM 900 CG ASP A 57 8.011 9.878 4.797 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.518 10.224 5.892 1.00 0.00 O ATOM 902 OD2 ASP A 57 8.299 10.638 3.848 1.00 0.00 O ATOM 0 H ASP A 57 6.291 8.679 6.107 1.00 0.00 H new ATOM 0 HA ASP A 57 6.677 7.454 3.521 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.928 8.041 5.414 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.851 8.255 3.676 1.00 0.00 H new ATOM 907 N ARG A 58 8.014 5.325 4.162 1.00 0.00 N ATOM 908 CA ARG A 58 8.436 3.979 4.507 1.00 0.00 C ATOM 909 C ARG A 58 7.410 3.324 5.435 1.00 0.00 C ATOM 910 O ARG A 58 7.778 2.626 6.379 1.00 0.00 O ATOM 911 CB ARG A 58 9.802 3.988 5.194 1.00 0.00 C ATOM 912 CG ARG A 58 10.906 4.390 4.214 1.00 0.00 C ATOM 913 CD ARG A 58 12.241 3.751 4.600 1.00 0.00 C ATOM 914 NE ARG A 58 13.234 4.802 4.912 1.00 0.00 N ATOM 915 CZ ARG A 58 14.463 4.556 5.388 1.00 0.00 C ATOM 916 NH1 ARG A 58 14.857 3.295 5.607 1.00 0.00 N ATOM 917 NH2 ARG A 58 15.298 5.573 5.644 1.00 0.00 N ATOM 0 H ARG A 58 8.205 5.597 3.198 1.00 0.00 H new ATOM 0 HA ARG A 58 8.512 3.408 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.786 4.682 6.034 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.015 3.000 5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.631 4.084 3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 58 11.008 5.475 4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 58 12.105 3.100 5.463 1.00 0.00 H new ATOM 0 HD3 ARG A 58 12.604 3.127 3.784 1.00 0.00 H new ATOM 0 HE ARG A 58 12.967 5.774 4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.222 2.521 5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 58 15.792 3.108 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 58 14.998 6.533 5.477 1.00 0.00 H new ATOM 0 HH22 ARG A 58 16.233 5.386 6.006 1.00 0.00 H new ATOM 931 N CYS A 59 6.144 3.572 5.135 1.00 0.00 N ATOM 932 CA CYS A 59 5.063 3.016 5.930 1.00 0.00 C ATOM 933 C CYS A 59 4.770 1.603 5.421 1.00 0.00 C ATOM 934 O CYS A 59 4.694 0.659 6.205 1.00 0.00 O ATOM 935 CB CYS A 59 3.818 3.904 5.895 1.00 0.00 C ATOM 936 SG CYS A 59 3.022 4.046 4.254 1.00 0.00 S ATOM 0 H CYS A 59 5.842 4.151 4.351 1.00 0.00 H new ATOM 0 HA CYS A 59 5.366 2.970 6.976 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.089 3.511 6.604 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.091 4.902 6.238 1.00 0.00 H new ATOM 941 N ASN A 60 4.612 1.502 4.109 1.00 0.00 N ATOM 942 CA ASN A 60 4.329 0.221 3.484 1.00 0.00 C ATOM 943 C ASN A 60 5.588 -0.287 2.780 1.00 0.00 C ATOM 944 O ASN A 60 6.200 0.436 1.996 1.00 0.00 O ATOM 945 CB ASN A 60 3.221 0.352 2.437 1.00 0.00 C ATOM 946 CG ASN A 60 3.745 1.024 1.167 1.00 0.00 C ATOM 947 OD1 ASN A 60 3.666 2.230 0.994 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.281 0.180 0.289 1.00 0.00 N ATOM 0 H ASN A 60 4.675 2.287 3.461 1.00 0.00 H new ATOM 0 HA ASN A 60 4.009 -0.471 4.263 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.826 -0.635 2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.395 0.934 2.847 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.657 0.531 -0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.315 -0.818 0.497 1.00 0.00 H new TER 955 ASN A 60 HETATM 956 O HOH A 61 -1.110 -12.437 3.989 1.00 0.00 O