USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 178:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 LYS NZ :NH3+ 177:sc= 0.0275 (180deg=0) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.0253 USER MOD Single : A 1 LEU N :NH3+ 160:sc= -0.423 (180deg=-1.03!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0545) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0695) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.46) 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 -139:sc= 0 (180deg=-0.255) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0793) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -27:sc= 1.41 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.142 K(o=-0.14,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 58 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00126) USER MOD Single : A 60 ASN : amide:sc= -2.9! C(o=-2.9!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.965 8.865 9.687 1.00 0.00 N ATOM 2 CA LEU A 1 -4.139 8.243 8.385 1.00 0.00 C ATOM 3 C LEU A 1 -2.848 7.523 7.992 1.00 0.00 C ATOM 4 O LEU A 1 -2.098 8.004 7.144 1.00 0.00 O ATOM 5 CB LEU A 1 -4.606 9.275 7.356 1.00 0.00 C ATOM 6 CG LEU A 1 -4.051 10.691 7.528 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.290 11.136 6.278 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.163 11.673 7.903 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.675 9.615 9.811 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.083 8.149 10.432 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.012 9.277 9.750 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.925 7.489 8.425 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.334 8.918 6.363 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.694 9.326 7.390 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.338 10.682 8.353 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.906 12.145 6.426 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.459 10.454 6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.962 11.126 5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.742 12.672 8.019 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.917 11.686 7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.623 11.361 8.841 1.00 0.00 H new ATOM 20 N LYS A 2 -2.628 6.381 8.628 1.00 0.00 N ATOM 21 CA LYS A 2 -1.440 5.590 8.355 1.00 0.00 C ATOM 22 C LYS A 2 -1.816 4.403 7.466 1.00 0.00 C ATOM 23 O LYS A 2 -2.381 3.420 7.943 1.00 0.00 O ATOM 24 CB LYS A 2 -0.753 5.187 9.661 1.00 0.00 C ATOM 25 CG LYS A 2 0.515 4.376 9.387 1.00 0.00 C ATOM 26 CD LYS A 2 1.692 5.294 9.054 1.00 0.00 C ATOM 27 CE LYS A 2 2.383 5.784 10.328 1.00 0.00 C ATOM 28 NZ LYS A 2 3.627 6.514 9.996 1.00 0.00 N ATOM 0 H LYS A 2 -3.252 5.985 9.331 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.707 6.181 7.805 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.501 6.079 10.234 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.440 4.600 10.271 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.758 3.769 10.259 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.340 3.689 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.409 4.760 8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.339 6.148 8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.710 6.435 10.886 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.613 4.936 10.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.056 6.883 10.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.294 5.868 9.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.406 7.305 9.358 1.00 0.00 H new ATOM 42 N CYS A 3 -1.487 4.533 6.189 1.00 0.00 N ATOM 43 CA CYS A 3 -1.783 3.483 5.229 1.00 0.00 C ATOM 44 C CYS A 3 -0.468 2.809 4.834 1.00 0.00 C ATOM 45 O CYS A 3 0.536 3.482 4.606 1.00 0.00 O ATOM 46 CB CYS A 3 -2.534 4.026 4.012 1.00 0.00 C ATOM 47 SG CYS A 3 -4.184 4.727 4.378 1.00 0.00 S ATOM 0 H CYS A 3 -1.018 5.350 5.797 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.445 2.746 5.684 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.924 4.796 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.650 3.222 3.285 1.00 0.00 H new ATOM 52 N LYS A 4 -0.515 1.486 4.765 1.00 0.00 N ATOM 53 CA LYS A 4 0.660 0.713 4.401 1.00 0.00 C ATOM 54 C LYS A 4 0.598 0.370 2.911 1.00 0.00 C ATOM 55 O LYS A 4 -0.486 0.228 2.348 1.00 0.00 O ATOM 56 CB LYS A 4 0.798 -0.510 5.309 1.00 0.00 C ATOM 57 CG LYS A 4 1.097 -0.093 6.750 1.00 0.00 C ATOM 58 CD LYS A 4 1.973 -1.132 7.452 1.00 0.00 C ATOM 59 CE LYS A 4 1.243 -2.470 7.579 1.00 0.00 C ATOM 60 NZ LYS A 4 1.993 -3.388 8.465 1.00 0.00 N ATOM 0 H LYS A 4 -1.349 0.930 4.955 1.00 0.00 H new ATOM 0 HA LYS A 4 1.566 1.300 4.555 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.121 -1.095 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.597 -1.153 4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.599 0.874 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.163 0.030 7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.898 -1.270 6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.250 -0.770 8.442 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.241 -2.308 7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.125 -2.921 6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.483 -4.291 8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.940 -3.556 8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.084 -2.962 9.409 1.00 0.00 H new ATOM 74 N LYS A 5 1.775 0.245 2.316 1.00 0.00 N ATOM 75 CA LYS A 5 1.868 -0.079 0.903 1.00 0.00 C ATOM 76 C LYS A 5 2.456 -1.483 0.744 1.00 0.00 C ATOM 77 O LYS A 5 2.711 -2.168 1.732 1.00 0.00 O ATOM 78 CB LYS A 5 2.650 1.003 0.155 1.00 0.00 C ATOM 79 CG LYS A 5 1.802 2.263 -0.030 1.00 0.00 C ATOM 80 CD LYS A 5 2.013 3.241 1.127 1.00 0.00 C ATOM 81 CE LYS A 5 0.960 4.351 1.105 1.00 0.00 C ATOM 82 NZ LYS A 5 1.204 5.275 -0.025 1.00 0.00 N ATOM 0 H LYS A 5 2.672 0.362 2.787 1.00 0.00 H new ATOM 0 HA LYS A 5 0.877 -0.094 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.557 1.249 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.962 0.624 -0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.063 2.746 -0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.748 1.991 -0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.962 2.705 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.009 3.678 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.035 3.915 1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.985 4.902 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.480 6.022 -0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.146 5.705 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.158 4.748 -0.920 1.00 0.00 H new ATOM 96 N LEU A 6 2.654 -1.868 -0.508 1.00 0.00 N ATOM 97 CA LEU A 6 3.207 -3.178 -0.810 1.00 0.00 C ATOM 98 C LEU A 6 4.723 -3.059 -0.982 1.00 0.00 C ATOM 99 O LEU A 6 5.205 -2.148 -1.653 1.00 0.00 O ATOM 100 CB LEU A 6 2.497 -3.795 -2.016 1.00 0.00 C ATOM 101 CG LEU A 6 1.239 -4.610 -1.710 1.00 0.00 C ATOM 102 CD1 LEU A 6 0.002 -3.969 -2.343 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.413 -6.068 -2.139 1.00 0.00 C ATOM 0 H LEU A 6 2.441 -1.296 -1.325 1.00 0.00 H new ATOM 0 HA LEU A 6 3.033 -3.865 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.228 -2.993 -2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.204 -4.439 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 6 1.085 -4.608 -0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.878 -4.568 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.129 -2.962 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.131 -3.919 -3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.505 -6.625 -1.910 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.605 -6.111 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.253 -6.508 -1.602 1.00 0.00 H new ATOM 115 N VAL A 7 5.431 -3.993 -0.365 1.00 0.00 N ATOM 116 CA VAL A 7 6.882 -4.005 -0.443 1.00 0.00 C ATOM 117 C VAL A 7 7.315 -3.676 -1.873 1.00 0.00 C ATOM 118 O VAL A 7 6.576 -3.929 -2.823 1.00 0.00 O ATOM 119 CB VAL A 7 7.422 -5.349 0.051 1.00 0.00 C ATOM 120 CG1 VAL A 7 8.305 -6.008 -1.010 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.180 -5.185 1.370 1.00 0.00 C ATOM 0 H VAL A 7 5.027 -4.747 0.191 1.00 0.00 H new ATOM 0 HA VAL A 7 7.305 -3.241 0.209 1.00 0.00 H new ATOM 0 HB VAL A 7 6.571 -6.005 0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.676 -6.961 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.722 -6.177 -1.915 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.148 -5.356 -1.238 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.553 -6.155 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.019 -4.504 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.509 -4.779 2.127 1.00 0.00 H new ATOM 131 N PRO A 8 8.543 -3.102 -1.984 1.00 0.00 N ATOM 132 CA PRO A 8 9.354 -2.837 -0.808 1.00 0.00 C ATOM 133 C PRO A 8 8.821 -1.628 -0.035 1.00 0.00 C ATOM 134 O PRO A 8 9.372 -1.257 1.000 1.00 0.00 O ATOM 135 CB PRO A 8 10.762 -2.627 -1.340 1.00 0.00 C ATOM 136 CG PRO A 8 10.607 -2.322 -2.821 1.00 0.00 C ATOM 137 CD PRO A 8 9.189 -2.692 -3.227 1.00 0.00 C ATOM 0 HA PRO A 8 9.332 -3.656 -0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.257 -1.806 -0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.374 -3.516 -1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.797 -1.266 -3.015 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.332 -2.889 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.673 -1.846 -3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.185 -3.498 -3.960 1.00 0.00 H new ATOM 145 N LEU A 9 7.756 -1.049 -0.568 1.00 0.00 N ATOM 146 CA LEU A 9 7.142 0.110 0.059 1.00 0.00 C ATOM 147 C LEU A 9 6.602 -0.286 1.434 1.00 0.00 C ATOM 148 O LEU A 9 5.739 -1.156 1.538 1.00 0.00 O ATOM 149 CB LEU A 9 6.087 0.722 -0.864 1.00 0.00 C ATOM 150 CG LEU A 9 5.958 2.246 -0.819 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.038 2.760 0.620 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.998 2.911 -1.723 1.00 0.00 C ATOM 0 H LEU A 9 7.302 -1.360 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 9 7.883 0.893 0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.314 0.427 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.119 0.288 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 9 4.975 2.517 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.944 3.846 0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.231 2.323 1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.997 2.477 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.885 3.994 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.999 2.635 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.853 2.578 -2.751 1.00 0.00 H new ATOM 164 N PHE A 10 7.132 0.372 2.455 1.00 0.00 N ATOM 165 CA PHE A 10 6.713 0.099 3.819 1.00 0.00 C ATOM 166 C PHE A 10 5.527 0.981 4.215 1.00 0.00 C ATOM 167 O PHE A 10 4.675 1.291 3.384 1.00 0.00 O ATOM 168 CB PHE A 10 7.901 0.426 4.726 1.00 0.00 C ATOM 169 CG PHE A 10 7.960 -0.416 6.002 1.00 0.00 C ATOM 170 CD1 PHE A 10 7.829 -1.767 5.932 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.144 0.188 7.207 1.00 0.00 C ATOM 172 CE1 PHE A 10 7.884 -2.549 7.116 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.199 -0.593 8.391 1.00 0.00 C ATOM 174 CZ PHE A 10 8.068 -1.945 8.321 1.00 0.00 C ATOM 0 H PHE A 10 7.848 1.093 2.365 1.00 0.00 H new ATOM 0 HA PHE A 10 6.404 -0.942 3.912 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.824 0.282 4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.856 1.480 5.000 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.683 -2.246 4.975 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.248 1.262 7.263 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.780 -3.623 7.060 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.345 -0.114 9.348 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.110 -2.539 9.222 1.00 0.00 H new ATOM 184 N SER A 11 5.510 1.360 5.485 1.00 0.00 N ATOM 185 CA SER A 11 4.443 2.200 6.001 1.00 0.00 C ATOM 186 C SER A 11 4.630 3.639 5.518 1.00 0.00 C ATOM 187 O SER A 11 5.756 4.086 5.307 1.00 0.00 O ATOM 188 CB SER A 11 4.397 2.154 7.530 1.00 0.00 C ATOM 189 OG SER A 11 5.570 2.710 8.116 1.00 0.00 O ATOM 0 H SER A 11 6.218 1.101 6.172 1.00 0.00 H new ATOM 0 HA SER A 11 3.494 1.818 5.624 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.522 2.700 7.883 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.282 1.121 7.858 1.00 0.00 H new ATOM 0 HG SER A 11 5.501 2.663 9.092 1.00 0.00 H new ATOM 195 N LYS A 12 3.508 4.326 5.358 1.00 0.00 N ATOM 196 CA LYS A 12 3.534 5.706 4.904 1.00 0.00 C ATOM 197 C LYS A 12 2.198 6.374 5.236 1.00 0.00 C ATOM 198 O LYS A 12 1.144 5.748 5.129 1.00 0.00 O ATOM 199 CB LYS A 12 3.904 5.776 3.421 1.00 0.00 C ATOM 200 CG LYS A 12 3.933 7.225 2.930 1.00 0.00 C ATOM 201 CD LYS A 12 5.165 7.959 3.461 1.00 0.00 C ATOM 202 CE LYS A 12 5.304 9.338 2.813 1.00 0.00 C ATOM 203 NZ LYS A 12 4.184 10.217 3.220 1.00 0.00 N ATOM 0 H LYS A 12 2.575 3.953 5.535 1.00 0.00 H new ATOM 0 HA LYS A 12 4.309 6.264 5.429 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.879 5.316 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.184 5.204 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.936 7.243 1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.030 7.741 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.090 8.068 4.543 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.059 7.368 3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.253 9.789 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.319 9.237 1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.346 11.177 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.293 9.845 2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.125 10.247 4.258 1.00 0.00 H new ATOM 217 N THR A 13 2.286 7.635 5.633 1.00 0.00 N ATOM 218 CA THR A 13 1.097 8.393 5.983 1.00 0.00 C ATOM 219 C THR A 13 0.462 8.998 4.728 1.00 0.00 C ATOM 220 O THR A 13 1.097 9.780 4.023 1.00 0.00 O ATOM 221 CB THR A 13 1.493 9.439 7.027 1.00 0.00 C ATOM 222 OG1 THR A 13 2.025 8.671 8.103 1.00 0.00 O ATOM 223 CG2 THR A 13 0.281 10.145 7.637 1.00 0.00 C ATOM 0 H THR A 13 3.162 8.151 5.720 1.00 0.00 H new ATOM 0 HA THR A 13 0.333 7.750 6.419 1.00 0.00 H new ATOM 0 HB THR A 13 2.151 10.178 6.569 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.309 9.271 8.824 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.618 10.877 8.371 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.279 10.651 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.361 9.411 8.124 1.00 0.00 H new ATOM 231 N CYS A 14 -0.782 8.612 4.489 1.00 0.00 N ATOM 232 CA CYS A 14 -1.510 9.106 3.332 1.00 0.00 C ATOM 233 C CYS A 14 -1.310 10.620 3.250 1.00 0.00 C ATOM 234 O CYS A 14 -1.651 11.346 4.183 1.00 0.00 O ATOM 235 CB CYS A 14 -2.991 8.727 3.391 1.00 0.00 C ATOM 236 SG CYS A 14 -3.355 6.984 2.971 1.00 0.00 S ATOM 0 H CYS A 14 -1.305 7.963 5.077 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.120 8.640 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.363 8.929 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.544 9.373 2.710 1.00 0.00 H new ATOM 241 N PRO A 15 -0.744 11.064 2.096 1.00 0.00 N ATOM 242 CA PRO A 15 -0.496 12.479 1.880 1.00 0.00 C ATOM 243 C PRO A 15 -1.796 13.223 1.569 1.00 0.00 C ATOM 244 O PRO A 15 -2.862 12.614 1.499 1.00 0.00 O ATOM 245 CB PRO A 15 0.507 12.532 0.738 1.00 0.00 C ATOM 246 CG PRO A 15 0.429 11.179 0.052 1.00 0.00 C ATOM 247 CD PRO A 15 -0.328 10.233 0.970 1.00 0.00 C ATOM 0 HA PRO A 15 -0.099 12.977 2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.266 13.337 0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.513 12.724 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.079 11.267 -0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.429 10.796 -0.150 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.187 9.793 0.464 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.305 9.409 1.299 1.00 0.00 H new ATOM 255 N ALA A 16 -1.665 14.529 1.391 1.00 0.00 N ATOM 256 CA ALA A 16 -2.816 15.363 1.089 1.00 0.00 C ATOM 257 C ALA A 16 -3.552 14.789 -0.123 1.00 0.00 C ATOM 258 O ALA A 16 -2.935 14.493 -1.145 1.00 0.00 O ATOM 259 CB ALA A 16 -2.357 16.805 0.864 1.00 0.00 C ATOM 0 H ALA A 16 -0.779 15.031 1.450 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.515 15.371 1.926 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.220 17.431 0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.867 17.175 1.764 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.656 16.838 0.030 1.00 0.00 H new ATOM 265 N GLY A 17 -4.860 14.649 0.031 1.00 0.00 N ATOM 266 CA GLY A 17 -5.687 14.116 -1.038 1.00 0.00 C ATOM 267 C GLY A 17 -6.321 12.785 -0.629 1.00 0.00 C ATOM 268 O GLY A 17 -7.505 12.557 -0.873 1.00 0.00 O ATOM 0 H GLY A 17 -5.368 14.896 0.880 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.468 14.833 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.083 13.975 -1.934 1.00 0.00 H new ATOM 272 N LYS A 18 -5.505 11.942 -0.014 1.00 0.00 N ATOM 273 CA LYS A 18 -5.971 10.640 0.431 1.00 0.00 C ATOM 274 C LYS A 18 -5.973 10.599 1.960 1.00 0.00 C ATOM 275 O LYS A 18 -5.002 11.004 2.597 1.00 0.00 O ATOM 276 CB LYS A 18 -5.144 9.525 -0.213 1.00 0.00 C ATOM 277 CG LYS A 18 -5.152 9.648 -1.739 1.00 0.00 C ATOM 278 CD LYS A 18 -3.886 10.345 -2.239 1.00 0.00 C ATOM 279 CE LYS A 18 -3.975 10.633 -3.739 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.986 9.369 -4.510 1.00 0.00 N ATOM 0 H LYS A 18 -4.524 12.135 0.187 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.998 10.472 0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.119 9.570 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.545 8.555 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.227 8.657 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.030 10.209 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.741 11.278 -1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.017 9.719 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.879 11.204 -3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.129 11.247 -4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.927 9.582 -5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.172 8.785 -4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.867 8.851 -4.315 1.00 0.00 H new ATOM 294 N ASN A 19 -7.075 10.105 2.506 1.00 0.00 N ATOM 295 CA ASN A 19 -7.216 10.006 3.949 1.00 0.00 C ATOM 296 C ASN A 19 -7.788 8.633 4.308 1.00 0.00 C ATOM 297 O ASN A 19 -8.158 8.391 5.456 1.00 0.00 O ATOM 298 CB ASN A 19 -8.175 11.072 4.483 1.00 0.00 C ATOM 299 CG ASN A 19 -7.600 12.476 4.283 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.422 12.726 4.475 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.496 13.375 3.886 1.00 0.00 N ATOM 0 H ASN A 19 -7.878 9.769 1.975 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.232 10.150 4.395 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.135 10.992 3.972 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.363 10.899 5.543 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.212 14.341 3.724 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.467 13.098 3.744 1.00 0.00 H new ATOM 308 N LEU A 20 -7.843 7.769 3.304 1.00 0.00 N ATOM 309 CA LEU A 20 -8.364 6.427 3.500 1.00 0.00 C ATOM 310 C LEU A 20 -7.427 5.419 2.831 1.00 0.00 C ATOM 311 O LEU A 20 -6.647 5.780 1.951 1.00 0.00 O ATOM 312 CB LEU A 20 -9.812 6.338 3.013 1.00 0.00 C ATOM 313 CG LEU A 20 -10.821 7.227 3.743 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.018 7.548 2.847 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.250 6.594 5.068 1.00 0.00 C ATOM 0 H LEU A 20 -7.535 7.973 2.353 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.393 6.180 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.834 6.592 1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.141 5.302 3.100 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.334 8.173 3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.720 8.181 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.674 8.070 1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.514 6.622 2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.967 7.246 5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.712 5.626 4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.377 6.459 5.706 1.00 0.00 H new ATOM 327 N CYS A 21 -7.535 4.175 3.274 1.00 0.00 N ATOM 328 CA CYS A 21 -6.708 3.112 2.729 1.00 0.00 C ATOM 329 C CYS A 21 -7.579 2.241 1.822 1.00 0.00 C ATOM 330 O CYS A 21 -8.717 1.925 2.166 1.00 0.00 O ATOM 331 CB CYS A 21 -6.039 2.293 3.835 1.00 0.00 C ATOM 332 SG CYS A 21 -5.316 3.284 5.193 1.00 0.00 S ATOM 0 H CYS A 21 -8.183 3.879 4.004 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.896 3.544 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.775 1.608 4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.253 1.683 3.391 1.00 0.00 H new ATOM 337 N TYR A 22 -7.012 1.878 0.681 1.00 0.00 N ATOM 338 CA TYR A 22 -7.723 1.050 -0.278 1.00 0.00 C ATOM 339 C TYR A 22 -7.011 -0.288 -0.481 1.00 0.00 C ATOM 340 O TYR A 22 -5.783 -0.340 -0.533 1.00 0.00 O ATOM 341 CB TYR A 22 -7.711 1.826 -1.596 1.00 0.00 C ATOM 342 CG TYR A 22 -6.510 1.514 -2.491 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.410 0.283 -3.107 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.527 2.463 -2.683 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.280 -0.012 -3.949 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.397 2.169 -3.526 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.329 0.946 -4.117 1.00 0.00 C ATOM 348 OH TYR A 22 -3.262 0.668 -4.913 1.00 0.00 O ATOM 0 H TYR A 22 -6.068 2.142 0.399 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.733 0.838 0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.627 1.605 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.720 2.894 -1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.180 -0.459 -2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.605 3.426 -2.201 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.189 -0.972 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.621 2.903 -3.685 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.664 1.444 -4.942 1.00 0.00 H new ATOM 358 N LYS A 23 -7.812 -1.338 -0.591 1.00 0.00 N ATOM 359 CA LYS A 23 -7.273 -2.673 -0.788 1.00 0.00 C ATOM 360 C LYS A 23 -8.112 -3.408 -1.836 1.00 0.00 C ATOM 361 O LYS A 23 -9.293 -3.673 -1.616 1.00 0.00 O ATOM 362 CB LYS A 23 -7.172 -3.412 0.548 1.00 0.00 C ATOM 363 CG LYS A 23 -8.526 -3.445 1.260 1.00 0.00 C ATOM 364 CD LYS A 23 -8.541 -2.484 2.451 1.00 0.00 C ATOM 365 CE LYS A 23 -9.612 -2.888 3.467 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.011 -3.672 4.569 1.00 0.00 N ATOM 0 H LYS A 23 -8.830 -1.291 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.255 -2.620 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.821 -4.430 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.435 -2.922 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.316 -3.175 0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.737 -4.458 1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.562 -2.479 2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.730 -1.469 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.096 -1.997 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.386 -3.476 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.751 -3.938 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.570 -4.531 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.289 -3.098 5.050 1.00 0.00 H new ATOM 380 N MET A 24 -7.468 -3.716 -2.952 1.00 0.00 N ATOM 381 CA MET A 24 -8.140 -4.415 -4.035 1.00 0.00 C ATOM 382 C MET A 24 -7.774 -5.900 -4.040 1.00 0.00 C ATOM 383 O MET A 24 -6.597 -6.253 -3.975 1.00 0.00 O ATOM 384 CB MET A 24 -7.744 -3.786 -5.372 1.00 0.00 C ATOM 385 CG MET A 24 -8.496 -4.444 -6.531 1.00 0.00 C ATOM 386 SD MET A 24 -7.341 -5.240 -7.635 1.00 0.00 S ATOM 387 CE MET A 24 -6.780 -3.827 -8.570 1.00 0.00 C ATOM 0 H MET A 24 -6.488 -3.495 -3.130 1.00 0.00 H new ATOM 0 HA MET A 24 -9.216 -4.327 -3.887 1.00 0.00 H new ATOM 0 HB2 MET A 24 -7.960 -2.718 -5.354 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.670 -3.892 -5.524 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.206 -5.175 -6.146 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.073 -3.695 -7.073 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.022 -4.143 -9.287 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.622 -3.386 -9.103 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.353 -3.088 -7.892 1.00 0.00 H new ATOM 397 N PHE A 25 -8.803 -6.731 -4.117 1.00 0.00 N ATOM 398 CA PHE A 25 -8.604 -8.170 -4.131 1.00 0.00 C ATOM 399 C PHE A 25 -9.396 -8.822 -5.266 1.00 0.00 C ATOM 400 O PHE A 25 -10.193 -8.162 -5.931 1.00 0.00 O ATOM 401 CB PHE A 25 -9.118 -8.706 -2.793 1.00 0.00 C ATOM 402 CG PHE A 25 -8.582 -7.953 -1.574 1.00 0.00 C ATOM 403 CD1 PHE A 25 -7.292 -7.522 -1.554 1.00 0.00 C ATOM 404 CD2 PHE A 25 -9.395 -7.715 -0.510 1.00 0.00 C ATOM 405 CE1 PHE A 25 -6.795 -6.824 -0.422 1.00 0.00 C ATOM 406 CE2 PHE A 25 -8.898 -7.016 0.622 1.00 0.00 C ATOM 407 CZ PHE A 25 -7.608 -6.585 0.642 1.00 0.00 C ATOM 0 H PHE A 25 -9.778 -6.435 -4.170 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.549 -8.398 -4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -10.207 -8.657 -2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -8.846 -9.758 -2.706 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.646 -7.711 -2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.419 -8.058 -0.526 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -5.771 -6.483 -0.406 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -9.544 -6.827 1.467 1.00 0.00 H new ATOM 0 HZ PHE A 25 -7.229 -6.053 1.502 1.00 0.00 H new ATOM 417 N MET A 26 -9.148 -10.110 -5.454 1.00 0.00 N ATOM 418 CA MET A 26 -9.828 -10.858 -6.497 1.00 0.00 C ATOM 419 C MET A 26 -10.822 -11.855 -5.898 1.00 0.00 C ATOM 420 O MET A 26 -10.463 -12.651 -5.031 1.00 0.00 O ATOM 421 CB MET A 26 -8.797 -11.610 -7.341 1.00 0.00 C ATOM 422 CG MET A 26 -8.329 -10.758 -8.523 1.00 0.00 C ATOM 423 SD MET A 26 -8.246 -9.041 -8.042 1.00 0.00 S ATOM 424 CE MET A 26 -8.103 -8.276 -9.649 1.00 0.00 C ATOM 0 H MET A 26 -8.486 -10.654 -4.901 1.00 0.00 H new ATOM 0 HA MET A 26 -10.379 -10.155 -7.122 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.942 -11.880 -6.721 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.231 -12.540 -7.708 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.350 -11.097 -8.861 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.015 -10.877 -9.362 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.377 -7.465 -9.602 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.773 -9.017 -10.377 1.00 0.00 H new ATOM 0 HE3 MET A 26 -9.072 -7.878 -9.950 1.00 0.00 H new ATOM 434 N VAL A 27 -12.052 -11.780 -6.384 1.00 0.00 N ATOM 435 CA VAL A 27 -13.101 -12.666 -5.907 1.00 0.00 C ATOM 436 C VAL A 27 -12.764 -14.106 -6.300 1.00 0.00 C ATOM 437 O VAL A 27 -13.347 -14.650 -7.237 1.00 0.00 O ATOM 438 CB VAL A 27 -14.459 -12.204 -6.439 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.558 -13.205 -6.080 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.801 -10.805 -5.924 1.00 0.00 C ATOM 0 H VAL A 27 -12.346 -11.119 -7.103 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.164 -12.632 -4.819 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.394 -12.154 -7.526 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.513 -12.852 -6.470 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.323 -14.175 -6.518 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.622 -13.302 -4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.771 -10.500 -6.317 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.838 -10.817 -4.835 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.038 -10.100 -6.253 1.00 0.00 H new ATOM 450 N ALA A 28 -11.824 -14.682 -5.565 1.00 0.00 N ATOM 451 CA ALA A 28 -11.402 -16.048 -5.825 1.00 0.00 C ATOM 452 C ALA A 28 -10.431 -16.495 -4.731 1.00 0.00 C ATOM 453 O ALA A 28 -10.487 -17.635 -4.274 1.00 0.00 O ATOM 454 CB ALA A 28 -10.785 -16.135 -7.223 1.00 0.00 C ATOM 0 H ALA A 28 -11.343 -14.227 -4.789 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.257 -16.724 -5.803 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.468 -17.160 -7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.524 -15.836 -7.966 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.922 -15.471 -7.282 1.00 0.00 H new ATOM 460 N ALA A 29 -9.564 -15.572 -4.341 1.00 0.00 N ATOM 461 CA ALA A 29 -8.582 -15.857 -3.309 1.00 0.00 C ATOM 462 C ALA A 29 -8.696 -14.809 -2.200 1.00 0.00 C ATOM 463 O ALA A 29 -7.862 -13.909 -2.103 1.00 0.00 O ATOM 464 CB ALA A 29 -7.184 -15.898 -3.930 1.00 0.00 C ATOM 0 H ALA A 29 -9.521 -14.626 -4.721 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.768 -16.833 -2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.448 -16.112 -3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.147 -16.677 -4.691 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.960 -14.934 -4.387 1.00 0.00 H new ATOM 470 N PRO A 30 -9.762 -14.964 -1.370 1.00 0.00 N ATOM 471 CA PRO A 30 -9.996 -14.042 -0.271 1.00 0.00 C ATOM 472 C PRO A 30 -9.019 -14.299 0.878 1.00 0.00 C ATOM 473 O PRO A 30 -9.436 -14.593 1.997 1.00 0.00 O ATOM 474 CB PRO A 30 -11.447 -14.259 0.122 1.00 0.00 C ATOM 475 CG PRO A 30 -11.837 -15.611 -0.452 1.00 0.00 C ATOM 476 CD PRO A 30 -10.769 -16.017 -1.454 1.00 0.00 C ATOM 0 HA PRO A 30 -9.825 -13.002 -0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.564 -14.246 1.206 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.082 -13.468 -0.276 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.918 -16.354 0.342 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.812 -15.554 -0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.345 -16.991 -1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.179 -16.093 -2.461 1.00 0.00 H new ATOM 484 N HIS A 31 -7.738 -14.180 0.562 1.00 0.00 N ATOM 485 CA HIS A 31 -6.699 -14.396 1.554 1.00 0.00 C ATOM 486 C HIS A 31 -5.459 -13.579 1.186 1.00 0.00 C ATOM 487 O HIS A 31 -4.872 -12.916 2.039 1.00 0.00 O ATOM 488 CB HIS A 31 -6.400 -15.888 1.712 1.00 0.00 C ATOM 489 CG HIS A 31 -5.259 -16.190 2.653 1.00 0.00 C ATOM 490 ND1 HIS A 31 -5.267 -15.814 3.985 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.076 -16.836 2.442 1.00 0.00 C ATOM 492 CE1 HIS A 31 -4.134 -16.220 4.541 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.397 -16.852 3.583 1.00 0.00 N ATOM 0 H HIS A 31 -7.396 -13.937 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.044 -14.049 2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.297 -16.392 2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.170 -16.308 0.733 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.747 -17.262 1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.845 -16.076 5.572 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.476 -17.268 3.720 1.00 0.00 H new ATOM 501 N VAL A 32 -5.098 -13.653 -0.087 1.00 0.00 N ATOM 502 CA VAL A 32 -3.938 -12.929 -0.579 1.00 0.00 C ATOM 503 C VAL A 32 -4.401 -11.647 -1.275 1.00 0.00 C ATOM 504 O VAL A 32 -5.247 -11.691 -2.166 1.00 0.00 O ATOM 505 CB VAL A 32 -3.102 -13.833 -1.486 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.855 -13.104 -1.989 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.727 -15.132 -0.770 1.00 0.00 C ATOM 0 H VAL A 32 -5.588 -14.203 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.292 -12.635 0.248 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.710 -14.092 -2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.279 -13.770 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.153 -12.221 -2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.243 -12.801 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.133 -15.757 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.147 -14.901 0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.634 -15.665 -0.485 1.00 0.00 H new ATOM 517 N PRO A 33 -3.810 -10.506 -0.829 1.00 0.00 N ATOM 518 CA PRO A 33 -4.153 -9.214 -1.400 1.00 0.00 C ATOM 519 C PRO A 33 -3.524 -9.041 -2.783 1.00 0.00 C ATOM 520 O PRO A 33 -2.587 -9.756 -3.137 1.00 0.00 O ATOM 521 CB PRO A 33 -3.656 -8.194 -0.389 1.00 0.00 C ATOM 522 CG PRO A 33 -2.646 -8.925 0.480 1.00 0.00 C ATOM 523 CD PRO A 33 -2.804 -10.415 0.225 1.00 0.00 C ATOM 0 HA PRO A 33 -5.224 -9.099 -1.569 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.196 -7.341 -0.889 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.479 -7.806 0.211 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.633 -8.602 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.813 -8.698 1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.862 -10.865 -0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.125 -10.939 1.125 1.00 0.00 H new ATOM 531 N VAL A 34 -4.063 -8.088 -3.529 1.00 0.00 N ATOM 532 CA VAL A 34 -3.566 -7.812 -4.866 1.00 0.00 C ATOM 533 C VAL A 34 -2.793 -6.491 -4.855 1.00 0.00 C ATOM 534 O VAL A 34 -1.612 -6.456 -5.198 1.00 0.00 O ATOM 535 CB VAL A 34 -4.723 -7.819 -5.866 1.00 0.00 C ATOM 536 CG1 VAL A 34 -4.224 -7.532 -7.284 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.488 -9.143 -5.811 1.00 0.00 C ATOM 0 H VAL A 34 -4.840 -7.497 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.874 -8.591 -5.185 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.412 -7.023 -5.586 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.067 -7.543 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.746 -6.553 -7.310 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.504 -8.296 -7.578 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.305 -9.121 -6.532 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.813 -9.964 -6.053 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.892 -9.289 -4.809 1.00 0.00 H new ATOM 547 N LYS A 35 -3.490 -5.437 -4.457 1.00 0.00 N ATOM 548 CA LYS A 35 -2.884 -4.118 -4.398 1.00 0.00 C ATOM 549 C LYS A 35 -3.326 -3.416 -3.112 1.00 0.00 C ATOM 550 O LYS A 35 -4.330 -3.793 -2.509 1.00 0.00 O ATOM 551 CB LYS A 35 -3.197 -3.327 -5.669 1.00 0.00 C ATOM 552 CG LYS A 35 -2.432 -3.890 -6.868 1.00 0.00 C ATOM 553 CD LYS A 35 -2.750 -3.103 -8.141 1.00 0.00 C ATOM 554 CE LYS A 35 -1.948 -3.636 -9.330 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.431 -4.979 -9.721 1.00 0.00 N ATOM 0 H LYS A 35 -4.469 -5.470 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.798 -4.199 -4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.268 -3.361 -5.868 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.933 -2.279 -5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.361 -3.852 -6.671 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.693 -4.939 -7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.816 -3.170 -8.358 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.522 -2.048 -7.987 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.038 -2.951 -10.173 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.891 -3.685 -9.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.998 -5.254 -10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.170 -5.669 -8.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.466 -4.959 -9.825 1.00 0.00 H new ATOM 569 N ARG A 36 -2.555 -2.408 -2.731 1.00 0.00 N ATOM 570 CA ARG A 36 -2.854 -1.650 -1.528 1.00 0.00 C ATOM 571 C ARG A 36 -2.120 -0.308 -1.549 1.00 0.00 C ATOM 572 O ARG A 36 -0.905 -0.264 -1.735 1.00 0.00 O ATOM 573 CB ARG A 36 -2.448 -2.426 -0.273 1.00 0.00 C ATOM 574 CG ARG A 36 -3.083 -3.818 -0.259 1.00 0.00 C ATOM 575 CD ARG A 36 -2.701 -4.583 1.010 1.00 0.00 C ATOM 576 NE ARG A 36 -1.678 -5.605 0.695 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.924 -6.221 1.616 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.073 -5.922 2.913 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.021 -7.137 1.239 1.00 0.00 N ATOM 0 H ARG A 36 -1.724 -2.099 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.930 -1.479 -1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.363 -2.517 -0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.754 -1.874 0.615 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.167 -3.727 -0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.760 -4.378 -1.137 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.317 -3.891 1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.583 -5.059 1.437 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.538 -5.856 -0.284 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.760 -5.225 3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.499 -6.391 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.092 -7.365 0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.553 -7.606 1.940 1.00 0.00 H new ATOM 593 N GLY A 37 -2.889 0.754 -1.357 1.00 0.00 N ATOM 594 CA GLY A 37 -2.327 2.093 -1.352 1.00 0.00 C ATOM 595 C GLY A 37 -3.265 3.079 -0.653 1.00 0.00 C ATOM 596 O GLY A 37 -4.074 2.684 0.185 1.00 0.00 O ATOM 0 H GLY A 37 -3.897 0.714 -1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.361 2.084 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.148 2.420 -2.376 1.00 0.00 H new ATOM 600 N CYS A 38 -3.125 4.344 -1.023 1.00 0.00 N ATOM 601 CA CYS A 38 -3.950 5.389 -0.442 1.00 0.00 C ATOM 602 C CYS A 38 -5.044 5.752 -1.448 1.00 0.00 C ATOM 603 O CYS A 38 -4.940 5.425 -2.629 1.00 0.00 O ATOM 604 CB CYS A 38 -3.118 6.608 -0.039 1.00 0.00 C ATOM 605 SG CYS A 38 -2.146 6.400 1.497 1.00 0.00 S ATOM 0 H CYS A 38 -2.452 4.668 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.409 5.025 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.436 6.850 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.785 7.461 0.083 1.00 0.00 H new ATOM 610 N ILE A 39 -6.068 6.425 -0.944 1.00 0.00 N ATOM 611 CA ILE A 39 -7.181 6.836 -1.783 1.00 0.00 C ATOM 612 C ILE A 39 -7.924 7.991 -1.109 1.00 0.00 C ATOM 613 O ILE A 39 -7.833 8.167 0.105 1.00 0.00 O ATOM 614 CB ILE A 39 -8.074 5.639 -2.113 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.851 5.875 -3.410 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.002 5.308 -0.942 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.252 4.548 -4.058 1.00 0.00 C ATOM 0 H ILE A 39 -6.150 6.696 0.036 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.818 7.207 -2.742 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.435 4.771 -2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.743 6.466 -3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.241 6.453 -4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.626 4.453 -1.203 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.406 5.067 -0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.636 6.168 -0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.803 4.744 -4.978 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.357 3.970 -4.287 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.882 3.983 -3.371 1.00 0.00 H new ATOM 629 N ASP A 40 -8.642 8.747 -1.925 1.00 0.00 N ATOM 630 CA ASP A 40 -9.400 9.880 -1.423 1.00 0.00 C ATOM 631 C ASP A 40 -10.871 9.483 -1.282 1.00 0.00 C ATOM 632 O ASP A 40 -11.453 9.613 -0.207 1.00 0.00 O ATOM 633 CB ASP A 40 -9.321 11.067 -2.386 1.00 0.00 C ATOM 634 CG ASP A 40 -10.040 12.332 -1.913 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.314 12.408 -0.696 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.299 13.195 -2.779 1.00 0.00 O ATOM 0 H ASP A 40 -8.715 8.597 -2.931 1.00 0.00 H new ATOM 0 HA ASP A 40 -8.977 10.168 -0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.272 11.306 -2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.741 10.766 -3.346 1.00 0.00 H new ATOM 641 N VAL A 41 -11.429 9.005 -2.385 1.00 0.00 N ATOM 642 CA VAL A 41 -12.821 8.587 -2.398 1.00 0.00 C ATOM 643 C VAL A 41 -12.892 7.070 -2.585 1.00 0.00 C ATOM 644 O VAL A 41 -12.279 6.525 -3.502 1.00 0.00 O ATOM 645 CB VAL A 41 -13.589 9.358 -3.473 1.00 0.00 C ATOM 646 CG1 VAL A 41 -15.055 8.924 -3.518 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.471 10.868 -3.255 1.00 0.00 C ATOM 0 H VAL A 41 -10.943 8.898 -3.275 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.298 8.820 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.140 9.123 -4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -15.578 9.488 -4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.112 7.859 -3.744 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -15.521 9.115 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -14.026 11.392 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -13.881 11.128 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -12.422 11.161 -3.298 1.00 0.00 H new ATOM 657 N CYS A 42 -13.644 6.431 -1.701 1.00 0.00 N ATOM 658 CA CYS A 42 -13.803 4.988 -1.757 1.00 0.00 C ATOM 659 C CYS A 42 -14.820 4.659 -2.852 1.00 0.00 C ATOM 660 O CYS A 42 -15.985 5.040 -2.758 1.00 0.00 O ATOM 661 CB CYS A 42 -14.218 4.412 -0.402 1.00 0.00 C ATOM 662 SG CYS A 42 -14.293 2.584 -0.336 1.00 0.00 S ATOM 0 H CYS A 42 -14.150 6.886 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.847 4.523 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.516 4.760 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.197 4.812 -0.137 1.00 0.00 H new ATOM 667 N PRO A 43 -14.328 3.936 -3.894 1.00 0.00 N ATOM 668 CA PRO A 43 -15.181 3.551 -5.006 1.00 0.00 C ATOM 669 C PRO A 43 -16.117 2.408 -4.609 1.00 0.00 C ATOM 670 O PRO A 43 -16.107 1.962 -3.463 1.00 0.00 O ATOM 671 CB PRO A 43 -14.222 3.172 -6.124 1.00 0.00 C ATOM 672 CG PRO A 43 -12.883 2.913 -5.454 1.00 0.00 C ATOM 673 CD PRO A 43 -12.953 3.467 -4.040 1.00 0.00 C ATOM 0 HA PRO A 43 -15.846 4.354 -5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.571 2.286 -6.655 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.143 3.973 -6.859 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.666 1.845 -5.435 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.078 3.392 -6.012 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.715 2.701 -3.302 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.240 4.279 -3.897 1.00 0.00 H new ATOM 681 N LYS A 44 -16.905 1.967 -5.579 1.00 0.00 N ATOM 682 CA LYS A 44 -17.845 0.884 -5.345 1.00 0.00 C ATOM 683 C LYS A 44 -17.154 -0.454 -5.613 1.00 0.00 C ATOM 684 O LYS A 44 -16.003 -0.486 -6.047 1.00 0.00 O ATOM 685 CB LYS A 44 -19.118 1.094 -6.168 1.00 0.00 C ATOM 686 CG LYS A 44 -20.333 0.489 -5.462 1.00 0.00 C ATOM 687 CD LYS A 44 -21.597 1.302 -5.752 1.00 0.00 C ATOM 688 CE LYS A 44 -22.823 0.661 -5.098 1.00 0.00 C ATOM 689 NZ LYS A 44 -24.037 1.460 -5.378 1.00 0.00 N ATOM 0 H LYS A 44 -16.912 2.340 -6.528 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.163 0.875 -4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.280 2.160 -6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.999 0.638 -7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.475 -0.540 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.155 0.458 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.473 2.319 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.750 1.372 -6.829 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.954 -0.354 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.670 0.585 -4.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.860 1.011 -4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.915 2.421 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -24.190 1.510 -6.405 1.00 0.00 H new ATOM 703 N SER A 45 -17.884 -1.526 -5.342 1.00 0.00 N ATOM 704 CA SER A 45 -17.355 -2.863 -5.548 1.00 0.00 C ATOM 705 C SER A 45 -18.065 -3.531 -6.727 1.00 0.00 C ATOM 706 O SER A 45 -19.084 -3.034 -7.206 1.00 0.00 O ATOM 707 CB SER A 45 -17.505 -3.715 -4.286 1.00 0.00 C ATOM 708 OG SER A 45 -16.538 -3.377 -3.296 1.00 0.00 O ATOM 0 H SER A 45 -18.838 -1.496 -4.981 1.00 0.00 H new ATOM 0 HA SER A 45 -16.292 -2.779 -5.773 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.506 -3.582 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.405 -4.769 -4.546 1.00 0.00 H new ATOM 0 HG SER A 45 -16.668 -3.942 -2.506 1.00 0.00 H new ATOM 714 N SER A 46 -17.500 -4.648 -7.161 1.00 0.00 N ATOM 715 CA SER A 46 -18.067 -5.389 -8.275 1.00 0.00 C ATOM 716 C SER A 46 -18.045 -6.889 -7.971 1.00 0.00 C ATOM 717 O SER A 46 -17.597 -7.303 -6.903 1.00 0.00 O ATOM 718 CB SER A 46 -17.309 -5.100 -9.572 1.00 0.00 C ATOM 719 OG SER A 46 -15.960 -5.555 -9.515 1.00 0.00 O ATOM 0 H SER A 46 -16.656 -5.058 -6.762 1.00 0.00 H new ATOM 0 HA SER A 46 -19.099 -5.067 -8.410 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.819 -5.583 -10.405 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.322 -4.028 -9.768 1.00 0.00 H new ATOM 0 HG SER A 46 -15.658 -5.567 -8.583 1.00 0.00 H new ATOM 725 N LEU A 47 -18.536 -7.661 -8.929 1.00 0.00 N ATOM 726 CA LEU A 47 -18.579 -9.106 -8.777 1.00 0.00 C ATOM 727 C LEU A 47 -17.236 -9.700 -9.208 1.00 0.00 C ATOM 728 O LEU A 47 -16.996 -10.893 -9.032 1.00 0.00 O ATOM 729 CB LEU A 47 -19.778 -9.689 -9.528 1.00 0.00 C ATOM 730 CG LEU A 47 -21.146 -9.469 -8.879 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.591 -8.012 -9.017 1.00 0.00 C ATOM 732 CD2 LEU A 47 -22.183 -10.441 -9.446 1.00 0.00 C ATOM 0 H LEU A 47 -18.907 -7.314 -9.813 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.726 -9.374 -7.731 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.799 -9.258 -10.529 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.622 -10.761 -9.646 1.00 0.00 H new ATOM 0 HG LEU A 47 -21.056 -9.678 -7.813 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.566 -7.883 -8.547 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -20.865 -7.362 -8.529 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.660 -7.751 -10.073 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -23.147 -10.264 -8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -22.277 -10.287 -10.521 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -21.865 -11.466 -9.253 1.00 0.00 H new ATOM 744 N LEU A 48 -16.395 -8.839 -9.763 1.00 0.00 N ATOM 745 CA LEU A 48 -15.083 -9.263 -10.220 1.00 0.00 C ATOM 746 C LEU A 48 -14.033 -8.866 -9.181 1.00 0.00 C ATOM 747 O LEU A 48 -13.430 -9.727 -8.542 1.00 0.00 O ATOM 748 CB LEU A 48 -14.801 -8.716 -11.621 1.00 0.00 C ATOM 749 CG LEU A 48 -13.391 -8.957 -12.163 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.100 -10.454 -12.289 1.00 0.00 C ATOM 751 CD2 LEU A 48 -13.178 -8.219 -13.487 1.00 0.00 C ATOM 0 H LEU A 48 -16.597 -7.850 -9.906 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.044 -10.348 -10.314 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.516 -9.160 -12.314 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.988 -7.642 -11.615 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.677 -8.549 -11.448 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.091 -10.597 -12.676 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.183 -10.924 -11.309 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.819 -10.908 -12.971 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.168 -8.407 -13.850 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.900 -8.575 -14.222 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.314 -7.149 -13.333 1.00 0.00 H new ATOM 763 N VAL A 49 -13.846 -7.561 -9.044 1.00 0.00 N ATOM 764 CA VAL A 49 -12.879 -7.039 -8.094 1.00 0.00 C ATOM 765 C VAL A 49 -13.620 -6.417 -6.908 1.00 0.00 C ATOM 766 O VAL A 49 -14.626 -5.733 -7.090 1.00 0.00 O ATOM 767 CB VAL A 49 -11.937 -6.056 -8.792 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.698 -4.824 -9.286 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.783 -5.655 -7.871 1.00 0.00 C ATOM 0 H VAL A 49 -14.348 -6.850 -9.575 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.256 -7.843 -7.703 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.513 -6.558 -9.661 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.005 -4.142 -9.778 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.468 -5.132 -9.993 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.163 -4.320 -8.439 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -10.128 -4.956 -8.391 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.181 -5.180 -6.974 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.216 -6.543 -7.590 1.00 0.00 H new ATOM 779 N LYS A 50 -13.095 -6.677 -5.720 1.00 0.00 N ATOM 780 CA LYS A 50 -13.694 -6.152 -4.505 1.00 0.00 C ATOM 781 C LYS A 50 -12.789 -5.062 -3.926 1.00 0.00 C ATOM 782 O LYS A 50 -11.651 -5.332 -3.547 1.00 0.00 O ATOM 783 CB LYS A 50 -13.997 -7.285 -3.524 1.00 0.00 C ATOM 784 CG LYS A 50 -14.922 -6.807 -2.402 1.00 0.00 C ATOM 785 CD LYS A 50 -14.953 -7.814 -1.251 1.00 0.00 C ATOM 786 CE LYS A 50 -15.646 -9.110 -1.674 1.00 0.00 C ATOM 787 NZ LYS A 50 -15.841 -9.999 -0.507 1.00 0.00 N ATOM 0 H LYS A 50 -12.261 -7.245 -5.573 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.655 -5.686 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.462 -8.116 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.067 -7.660 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.583 -5.839 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.930 -6.664 -2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.936 -8.031 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.475 -7.380 -0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.610 -8.882 -2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.048 -9.619 -2.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.313 -10.874 -0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.917 -10.231 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.430 -9.517 0.202 1.00 0.00 H new ATOM 801 N TYR A 51 -13.330 -3.854 -3.876 1.00 0.00 N ATOM 802 CA TYR A 51 -12.586 -2.722 -3.349 1.00 0.00 C ATOM 803 C TYR A 51 -13.110 -2.316 -1.970 1.00 0.00 C ATOM 804 O TYR A 51 -14.184 -1.727 -1.859 1.00 0.00 O ATOM 805 CB TYR A 51 -12.819 -1.571 -4.330 1.00 0.00 C ATOM 806 CG TYR A 51 -11.789 -1.498 -5.459 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.532 -0.985 -5.215 1.00 0.00 C ATOM 808 CD2 TYR A 51 -12.118 -1.946 -6.723 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.563 -0.916 -6.278 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.150 -1.878 -7.786 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.920 -1.366 -7.511 1.00 0.00 C ATOM 812 OH TYR A 51 -9.005 -1.301 -8.515 1.00 0.00 O ATOM 0 H TYR A 51 -14.275 -3.634 -4.192 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.531 -2.972 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.813 -1.673 -4.765 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.807 -0.630 -3.780 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.274 -0.635 -4.226 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -13.102 -2.348 -6.914 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.576 -0.516 -6.100 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.394 -2.225 -8.779 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.397 -1.658 -9.339 1.00 0.00 H new ATOM 822 N VAL A 52 -12.327 -2.646 -0.954 1.00 0.00 N ATOM 823 CA VAL A 52 -12.699 -2.322 0.413 1.00 0.00 C ATOM 824 C VAL A 52 -11.767 -1.232 0.946 1.00 0.00 C ATOM 825 O VAL A 52 -10.559 -1.278 0.720 1.00 0.00 O ATOM 826 CB VAL A 52 -12.689 -3.589 1.272 1.00 0.00 C ATOM 827 CG1 VAL A 52 -13.193 -3.296 2.686 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.509 -4.702 0.616 1.00 0.00 C ATOM 0 H VAL A 52 -11.437 -3.134 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.715 -1.928 0.449 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.658 -3.934 1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.176 -4.213 3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.550 -2.551 3.154 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -14.213 -2.915 2.637 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.486 -5.591 1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.540 -4.371 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.086 -4.938 -0.360 1.00 0.00 H new ATOM 838 N CYS A 53 -12.364 -0.276 1.642 1.00 0.00 N ATOM 839 CA CYS A 53 -11.603 0.824 2.209 1.00 0.00 C ATOM 840 C CYS A 53 -11.801 0.814 3.726 1.00 0.00 C ATOM 841 O CYS A 53 -12.757 0.225 4.227 1.00 0.00 O ATOM 842 CB CYS A 53 -12.002 2.165 1.590 1.00 0.00 C ATOM 843 SG CYS A 53 -12.295 2.121 -0.216 1.00 0.00 S ATOM 0 H CYS A 53 -13.367 -0.240 1.826 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.545 0.693 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -12.907 2.521 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.218 2.893 1.799 1.00 0.00 H new ATOM 848 N CYS A 54 -10.881 1.474 4.415 1.00 0.00 N ATOM 849 CA CYS A 54 -10.943 1.548 5.865 1.00 0.00 C ATOM 850 C CYS A 54 -10.383 2.904 6.300 1.00 0.00 C ATOM 851 O CYS A 54 -9.700 3.575 5.527 1.00 0.00 O ATOM 852 CB CYS A 54 -10.198 0.385 6.523 1.00 0.00 C ATOM 853 SG CYS A 54 -8.728 -0.203 5.605 1.00 0.00 S ATOM 0 H CYS A 54 -10.089 1.962 3.996 1.00 0.00 H new ATOM 0 HA CYS A 54 -11.979 1.461 6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.887 0.690 7.522 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.890 -0.448 6.645 1.00 0.00 H new ATOM 858 N ASN A 55 -10.692 3.266 7.537 1.00 0.00 N ATOM 859 CA ASN A 55 -10.227 4.530 8.084 1.00 0.00 C ATOM 860 C ASN A 55 -9.450 4.266 9.375 1.00 0.00 C ATOM 861 O ASN A 55 -9.568 5.020 10.340 1.00 0.00 O ATOM 862 CB ASN A 55 -11.403 5.450 8.420 1.00 0.00 C ATOM 863 CG ASN A 55 -12.538 4.668 9.084 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.324 3.758 9.867 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.754 5.074 8.730 1.00 0.00 N ATOM 0 H ASN A 55 -11.258 2.707 8.175 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.596 5.010 7.336 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.068 6.247 9.084 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.768 5.926 7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.578 4.616 9.120 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.863 5.843 8.069 1.00 0.00 H new ATOM 872 N THR A 56 -8.672 3.193 9.352 1.00 0.00 N ATOM 873 CA THR A 56 -7.876 2.821 10.508 1.00 0.00 C ATOM 874 C THR A 56 -6.429 2.547 10.094 1.00 0.00 C ATOM 875 O THR A 56 -6.169 2.154 8.958 1.00 0.00 O ATOM 876 CB THR A 56 -8.551 1.625 11.182 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.089 0.873 10.098 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.779 2.030 12.000 1.00 0.00 C ATOM 0 H THR A 56 -8.577 2.570 8.550 1.00 0.00 H new ATOM 0 HA THR A 56 -7.826 3.635 11.231 1.00 0.00 H new ATOM 0 HB THR A 56 -7.833 1.121 11.830 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.544 0.077 10.446 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.220 1.144 12.457 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.482 2.731 12.780 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.511 2.504 11.346 1.00 0.00 H new ATOM 886 N ASP A 57 -5.525 2.766 11.037 1.00 0.00 N ATOM 887 CA ASP A 57 -4.111 2.548 10.784 1.00 0.00 C ATOM 888 C ASP A 57 -3.868 1.061 10.520 1.00 0.00 C ATOM 889 O ASP A 57 -4.559 0.208 11.074 1.00 0.00 O ATOM 890 CB ASP A 57 -3.265 2.958 11.991 1.00 0.00 C ATOM 891 CG ASP A 57 -3.428 4.415 12.430 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.755 5.240 11.549 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.220 4.671 13.636 1.00 0.00 O ATOM 0 H ASP A 57 -5.744 3.092 11.978 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.826 3.152 9.922 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.519 2.311 12.830 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.215 2.780 11.757 1.00 0.00 H new ATOM 898 N LYS A 58 -2.884 0.796 9.673 1.00 0.00 N ATOM 899 CA LYS A 58 -2.541 -0.573 9.329 1.00 0.00 C ATOM 900 C LYS A 58 -3.824 -1.390 9.167 1.00 0.00 C ATOM 901 O LYS A 58 -3.977 -2.441 9.787 1.00 0.00 O ATOM 902 CB LYS A 58 -1.566 -1.156 10.354 1.00 0.00 C ATOM 903 CG LYS A 58 -0.268 -0.347 10.398 1.00 0.00 C ATOM 904 CD LYS A 58 -0.007 0.196 11.804 1.00 0.00 C ATOM 905 CE LYS A 58 1.314 0.966 11.859 1.00 0.00 C ATOM 906 NZ LYS A 58 2.458 0.029 11.906 1.00 0.00 N ATOM 0 H LYS A 58 -2.313 1.507 9.215 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.018 -0.606 8.373 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.030 -1.160 11.341 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.344 -2.193 10.101 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.567 -0.975 10.086 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.327 0.480 9.690 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.826 0.850 12.103 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.019 -0.628 12.517 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.402 1.613 10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.329 1.612 12.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.346 0.568 11.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.372 -0.582 12.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.461 -0.558 11.048 1.00 0.00 H new ATOM 920 N CYS A 59 -4.714 -0.876 8.330 1.00 0.00 N ATOM 921 CA CYS A 59 -5.979 -1.545 8.079 1.00 0.00 C ATOM 922 C CYS A 59 -5.868 -2.301 6.754 1.00 0.00 C ATOM 923 O CYS A 59 -6.206 -3.482 6.679 1.00 0.00 O ATOM 924 CB CYS A 59 -7.149 -0.559 8.077 1.00 0.00 C ATOM 925 SG CYS A 59 -7.171 0.603 6.664 1.00 0.00 S ATOM 0 H CYS A 59 -4.584 -0.004 7.817 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.186 -2.251 8.883 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -8.081 -1.123 8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -7.122 0.017 9.002 1.00 0.00 H new ATOM 930 N ASN A 60 -5.393 -1.591 5.742 1.00 0.00 N ATOM 931 CA ASN A 60 -5.233 -2.180 4.423 1.00 0.00 C ATOM 932 C ASN A 60 -3.872 -2.875 4.342 1.00 0.00 C ATOM 933 O ASN A 60 -3.479 -3.588 5.264 1.00 0.00 O ATOM 934 CB ASN A 60 -5.283 -1.110 3.331 1.00 0.00 C ATOM 935 CG ASN A 60 -4.007 -0.266 3.331 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.390 -0.027 4.356 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.647 0.171 2.128 1.00 0.00 N ATOM 0 H ASN A 60 -5.113 -0.612 5.808 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.047 -2.889 4.270 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.409 -1.584 2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.149 -0.466 3.487 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.809 0.743 2.023 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.209 -0.066 1.310 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.599 -11.648 -4.701 1.00 0.00 O HETATM 948 O HOH A 62 -14.054 -17.586 -1.995 1.00 0.00 O