USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 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 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -167:sc=-0.00871 (180deg=-0.148) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 144:sc= 0.81 (180deg=0.289) USER MOD Single : A 11 SER OG : 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 X(o=0,f=0) 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 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0451) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -143:sc= 0.232 USER MOD Single : A 46 SER OG : rot -29:sc= 1.54 USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0293) USER MOD Single : A 55 ASN : amide:sc=-0.00269 K(o=-0.0027,f=-5.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.775 USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0242) USER MOD Single : A 60 ASN : amide:sc= -3.46! C(o=-3.5!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.519 8.384 10.089 1.00 0.00 N ATOM 2 CA LEU A 1 -3.976 7.504 9.026 1.00 0.00 C ATOM 3 C LEU A 1 -2.823 7.245 8.054 1.00 0.00 C ATOM 4 O LEU A 1 -2.611 8.016 7.119 1.00 0.00 O ATOM 5 CB LEU A 1 -5.228 8.076 8.358 1.00 0.00 C ATOM 6 CG LEU A 1 -6.394 8.408 9.292 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.435 9.905 9.605 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.719 7.907 8.714 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.216 8.388 10.860 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.604 8.046 10.451 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.409 9.349 9.717 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.274 6.537 9.432 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.948 8.983 7.822 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.577 7.361 7.613 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.236 7.885 10.235 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.272 10.115 10.270 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.504 10.201 10.089 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.558 10.467 8.679 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.531 8.156 9.397 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.898 8.382 7.749 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.673 6.826 8.583 1.00 0.00 H new ATOM 20 N LYS A 2 -2.110 6.158 8.308 1.00 0.00 N ATOM 21 CA LYS A 2 -0.985 5.788 7.466 1.00 0.00 C ATOM 22 C LYS A 2 -1.313 4.491 6.724 1.00 0.00 C ATOM 23 O LYS A 2 -1.642 3.482 7.347 1.00 0.00 O ATOM 24 CB LYS A 2 0.301 5.716 8.292 1.00 0.00 C ATOM 25 CG LYS A 2 0.108 4.841 9.533 1.00 0.00 C ATOM 26 CD LYS A 2 1.455 4.410 10.115 1.00 0.00 C ATOM 27 CE LYS A 2 2.212 5.608 10.691 1.00 0.00 C ATOM 28 NZ LYS A 2 3.427 5.159 11.406 1.00 0.00 N ATOM 0 H LYS A 2 -2.289 5.522 9.085 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.808 6.552 6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.108 5.313 7.680 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.600 6.720 8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.458 5.390 10.285 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.479 3.960 9.273 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.297 3.666 10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.055 3.935 9.339 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.487 6.292 9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.565 6.161 11.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.929 5.985 11.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.157 4.524 12.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.051 4.652 10.746 1.00 0.00 H new ATOM 42 N CYS A 3 -1.212 4.559 5.405 1.00 0.00 N ATOM 43 CA CYS A 3 -1.494 3.403 4.572 1.00 0.00 C ATOM 44 C CYS A 3 -0.162 2.805 4.113 1.00 0.00 C ATOM 45 O CYS A 3 0.787 3.536 3.834 1.00 0.00 O ATOM 46 CB CYS A 3 -2.395 3.763 3.390 1.00 0.00 C ATOM 47 SG CYS A 3 -3.930 4.653 3.838 1.00 0.00 S ATOM 0 H CYS A 3 -0.939 5.397 4.892 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.044 2.661 5.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.826 4.377 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.663 2.847 2.864 1.00 0.00 H new ATOM 52 N LYS A 4 -0.134 1.482 4.048 1.00 0.00 N ATOM 53 CA LYS A 4 1.065 0.778 3.628 1.00 0.00 C ATOM 54 C LYS A 4 0.815 0.120 2.269 1.00 0.00 C ATOM 55 O LYS A 4 -0.311 0.115 1.776 1.00 0.00 O ATOM 56 CB LYS A 4 1.519 -0.202 4.711 1.00 0.00 C ATOM 57 CG LYS A 4 1.759 0.521 6.039 1.00 0.00 C ATOM 58 CD LYS A 4 2.690 -0.289 6.943 1.00 0.00 C ATOM 59 CE LYS A 4 2.088 -1.659 7.264 1.00 0.00 C ATOM 60 NZ LYS A 4 2.906 -2.359 8.279 1.00 0.00 N ATOM 0 H LYS A 4 -0.923 0.879 4.279 1.00 0.00 H new ATOM 0 HA LYS A 4 1.891 1.477 3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.764 -0.976 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.435 -0.701 4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.193 1.503 5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.808 0.686 6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.656 -0.418 6.454 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.871 0.258 7.868 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.068 -1.538 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.032 -2.260 6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.484 -3.287 8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.872 -2.491 7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.938 -1.792 9.150 1.00 0.00 H new ATOM 74 N LYS A 5 1.885 -0.419 1.703 1.00 0.00 N ATOM 75 CA LYS A 5 1.796 -1.078 0.411 1.00 0.00 C ATOM 76 C LYS A 5 2.358 -2.496 0.527 1.00 0.00 C ATOM 77 O LYS A 5 2.624 -2.974 1.629 1.00 0.00 O ATOM 78 CB LYS A 5 2.474 -0.234 -0.669 1.00 0.00 C ATOM 79 CG LYS A 5 1.865 1.168 -0.733 1.00 0.00 C ATOM 80 CD LYS A 5 2.672 2.156 0.113 1.00 0.00 C ATOM 81 CE LYS A 5 3.139 3.345 -0.729 1.00 0.00 C ATOM 82 NZ LYS A 5 4.093 2.900 -1.769 1.00 0.00 N ATOM 0 H LYS A 5 2.818 -0.413 2.115 1.00 0.00 H new ATOM 0 HA LYS A 5 0.755 -1.172 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.542 -0.161 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.370 -0.724 -1.637 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.836 1.509 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.835 1.137 -0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.062 2.511 0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.536 1.650 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.280 3.827 -1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.612 4.089 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.947 3.456 -2.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.066 3.038 -1.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.938 1.892 -1.974 1.00 0.00 H new ATOM 96 N LEU A 6 2.523 -3.129 -0.625 1.00 0.00 N ATOM 97 CA LEU A 6 3.050 -4.483 -0.667 1.00 0.00 C ATOM 98 C LEU A 6 4.556 -4.432 -0.932 1.00 0.00 C ATOM 99 O LEU A 6 5.108 -3.365 -1.195 1.00 0.00 O ATOM 100 CB LEU A 6 2.275 -5.328 -1.681 1.00 0.00 C ATOM 101 CG LEU A 6 0.973 -5.953 -1.177 1.00 0.00 C ATOM 102 CD1 LEU A 6 -0.224 -5.460 -1.992 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.068 -7.481 -1.164 1.00 0.00 C ATOM 0 H LEU A 6 2.301 -2.729 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 6 2.912 -4.976 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.045 -4.703 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.927 -6.128 -2.031 1.00 0.00 H new ATOM 0 HG LEU A 6 0.815 -5.631 -0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.137 -5.920 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.301 -4.376 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.088 -5.732 -3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.130 -7.901 -0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.261 -7.842 -2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.881 -7.789 -0.507 1.00 0.00 H new ATOM 115 N VAL A 7 5.178 -5.599 -0.852 1.00 0.00 N ATOM 116 CA VAL A 7 6.609 -5.701 -1.080 1.00 0.00 C ATOM 117 C VAL A 7 7.000 -4.802 -2.255 1.00 0.00 C ATOM 118 O VAL A 7 6.278 -4.724 -3.248 1.00 0.00 O ATOM 119 CB VAL A 7 7.003 -7.164 -1.290 1.00 0.00 C ATOM 120 CG1 VAL A 7 6.169 -7.801 -2.404 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.499 -7.293 -1.583 1.00 0.00 C ATOM 0 H VAL A 7 4.717 -6.482 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 7 7.160 -5.352 -0.207 1.00 0.00 H new ATOM 0 HB VAL A 7 6.796 -7.703 -0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.469 -8.841 -2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.113 -7.758 -2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.331 -7.258 -3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.752 -8.343 -1.728 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.743 -6.733 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.070 -6.895 -0.744 1.00 0.00 H new ATOM 131 N PRO A 8 8.171 -4.129 -2.099 1.00 0.00 N ATOM 132 CA PRO A 8 8.965 -4.278 -0.891 1.00 0.00 C ATOM 133 C PRO A 8 8.333 -3.519 0.278 1.00 0.00 C ATOM 134 O PRO A 8 7.226 -2.997 0.157 1.00 0.00 O ATOM 135 CB PRO A 8 10.344 -3.757 -1.260 1.00 0.00 C ATOM 136 CG PRO A 8 10.150 -2.911 -2.508 1.00 0.00 C ATOM 137 CD PRO A 8 8.768 -3.211 -3.064 1.00 0.00 C ATOM 0 HA PRO A 8 9.022 -5.312 -0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.768 -3.165 -0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.034 -4.579 -1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.244 -1.852 -2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.917 -3.140 -3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.176 -2.302 -3.164 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.829 -3.662 -4.054 1.00 0.00 H new ATOM 145 N LEU A 9 9.064 -3.482 1.382 1.00 0.00 N ATOM 146 CA LEU A 9 8.588 -2.796 2.572 1.00 0.00 C ATOM 147 C LEU A 9 8.538 -1.291 2.301 1.00 0.00 C ATOM 148 O LEU A 9 9.574 -0.632 2.245 1.00 0.00 O ATOM 149 CB LEU A 9 9.441 -3.175 3.785 1.00 0.00 C ATOM 150 CG LEU A 9 8.776 -2.999 5.152 1.00 0.00 C ATOM 151 CD1 LEU A 9 9.633 -3.613 6.261 1.00 0.00 C ATOM 152 CD2 LEU A 9 8.458 -1.527 5.422 1.00 0.00 C ATOM 0 H LEU A 9 9.982 -3.916 1.478 1.00 0.00 H new ATOM 0 HA LEU A 9 7.573 -3.111 2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.743 -4.217 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.351 -2.576 3.766 1.00 0.00 H new ATOM 0 HG LEU A 9 7.828 -3.536 5.142 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.138 -3.474 7.222 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.765 -4.678 6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.607 -3.124 6.281 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.986 -1.430 6.400 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.380 -0.946 5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.781 -1.154 4.654 1.00 0.00 H new ATOM 164 N PHE A 10 7.321 -0.792 2.141 1.00 0.00 N ATOM 165 CA PHE A 10 7.121 0.623 1.878 1.00 0.00 C ATOM 166 C PHE A 10 5.865 1.140 2.582 1.00 0.00 C ATOM 167 O PHE A 10 4.796 0.542 2.470 1.00 0.00 O ATOM 168 CB PHE A 10 6.943 0.776 0.366 1.00 0.00 C ATOM 169 CG PHE A 10 7.363 2.144 -0.175 1.00 0.00 C ATOM 170 CD1 PHE A 10 6.640 3.252 0.143 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.458 2.254 -0.973 1.00 0.00 C ATOM 172 CE1 PHE A 10 7.029 4.522 -0.358 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.847 3.524 -1.475 1.00 0.00 C ATOM 174 CZ PHE A 10 8.124 4.631 -1.157 1.00 0.00 C ATOM 0 H PHE A 10 6.464 -1.342 2.188 1.00 0.00 H new ATOM 0 HA PHE A 10 7.973 1.194 2.248 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.524 0.004 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.897 0.603 0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.770 3.165 0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.032 1.375 -1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.455 5.401 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.717 3.611 -2.109 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.420 5.597 -1.539 1.00 0.00 H new ATOM 184 N SER A 11 6.036 2.245 3.292 1.00 0.00 N ATOM 185 CA SER A 11 4.929 2.849 4.014 1.00 0.00 C ATOM 186 C SER A 11 4.846 4.342 3.691 1.00 0.00 C ATOM 187 O SER A 11 5.870 5.002 3.518 1.00 0.00 O ATOM 188 CB SER A 11 5.077 2.641 5.523 1.00 0.00 C ATOM 189 OG SER A 11 6.300 3.177 6.019 1.00 0.00 O ATOM 0 H SER A 11 6.924 2.738 3.383 1.00 0.00 H new ATOM 0 HA SER A 11 4.007 2.363 3.695 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.240 3.112 6.038 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.031 1.576 5.748 1.00 0.00 H new ATOM 0 HG SER A 11 6.355 3.025 6.986 1.00 0.00 H new ATOM 195 N LYS A 12 3.617 4.832 3.619 1.00 0.00 N ATOM 196 CA LYS A 12 3.386 6.235 3.319 1.00 0.00 C ATOM 197 C LYS A 12 2.139 6.713 4.064 1.00 0.00 C ATOM 198 O LYS A 12 1.123 6.021 4.089 1.00 0.00 O ATOM 199 CB LYS A 12 3.322 6.456 1.806 1.00 0.00 C ATOM 200 CG LYS A 12 3.087 7.932 1.477 1.00 0.00 C ATOM 201 CD LYS A 12 4.351 8.757 1.725 1.00 0.00 C ATOM 202 CE LYS A 12 4.170 10.196 1.240 1.00 0.00 C ATOM 203 NZ LYS A 12 5.387 10.993 1.514 1.00 0.00 N ATOM 0 H LYS A 12 2.770 4.282 3.763 1.00 0.00 H new ATOM 0 HA LYS A 12 4.220 6.842 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.252 6.121 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.520 5.853 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.782 8.032 0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.271 8.319 2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.588 8.755 2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.195 8.299 1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.958 10.202 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.312 10.648 1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.247 11.967 1.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.573 11.003 2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.198 10.570 1.019 1.00 0.00 H new ATOM 217 N THR A 13 2.257 7.894 4.654 1.00 0.00 N ATOM 218 CA THR A 13 1.151 8.473 5.398 1.00 0.00 C ATOM 219 C THR A 13 0.179 9.174 4.448 1.00 0.00 C ATOM 220 O THR A 13 0.577 10.049 3.680 1.00 0.00 O ATOM 221 CB THR A 13 1.734 9.401 6.465 1.00 0.00 C ATOM 222 OG1 THR A 13 2.673 8.585 7.160 1.00 0.00 O ATOM 223 CG2 THR A 13 0.708 9.782 7.534 1.00 0.00 C ATOM 0 H THR A 13 3.102 8.465 4.632 1.00 0.00 H new ATOM 0 HA THR A 13 0.566 7.703 5.901 1.00 0.00 H new ATOM 0 HB THR A 13 2.116 10.305 5.990 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.100 9.109 7.870 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.174 10.441 8.267 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.132 10.295 7.066 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.350 8.881 8.032 1.00 0.00 H new ATOM 231 N CYS A 14 -1.079 8.764 4.530 1.00 0.00 N ATOM 232 CA CYS A 14 -2.111 9.342 3.688 1.00 0.00 C ATOM 233 C CYS A 14 -2.019 10.866 3.792 1.00 0.00 C ATOM 234 O CYS A 14 -2.393 11.446 4.810 1.00 0.00 O ATOM 235 CB CYS A 14 -3.502 8.828 4.064 1.00 0.00 C ATOM 236 SG CYS A 14 -3.981 7.253 3.263 1.00 0.00 S ATOM 0 H CYS A 14 -1.406 8.038 5.167 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.951 9.039 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.546 8.697 5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.238 9.590 3.805 1.00 0.00 H new ATOM 241 N PRO A 15 -1.506 11.487 2.696 1.00 0.00 N ATOM 242 CA PRO A 15 -1.360 12.932 2.655 1.00 0.00 C ATOM 243 C PRO A 15 -2.714 13.615 2.450 1.00 0.00 C ATOM 244 O PRO A 15 -3.727 12.945 2.255 1.00 0.00 O ATOM 245 CB PRO A 15 -0.384 13.196 1.520 1.00 0.00 C ATOM 246 CG PRO A 15 -0.379 11.935 0.672 1.00 0.00 C ATOM 247 CD PRO A 15 -1.053 10.832 1.472 1.00 0.00 C ATOM 0 HA PRO A 15 -0.983 13.343 3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.693 14.060 0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.613 13.412 1.904 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.908 12.104 -0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.642 11.651 0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.888 10.398 0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.359 10.020 1.691 1.00 0.00 H new ATOM 255 N ALA A 16 -2.687 14.938 2.501 1.00 0.00 N ATOM 256 CA ALA A 16 -3.900 15.719 2.323 1.00 0.00 C ATOM 257 C ALA A 16 -4.636 15.231 1.074 1.00 0.00 C ATOM 258 O ALA A 16 -4.038 15.099 0.008 1.00 0.00 O ATOM 259 CB ALA A 16 -3.544 17.205 2.248 1.00 0.00 C ATOM 0 H ALA A 16 -1.844 15.490 2.663 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.570 15.588 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.453 17.791 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.050 17.508 3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.875 17.377 1.405 1.00 0.00 H new ATOM 265 N GLY A 17 -5.925 14.977 1.247 1.00 0.00 N ATOM 266 CA GLY A 17 -6.750 14.507 0.147 1.00 0.00 C ATOM 267 C GLY A 17 -7.261 13.089 0.412 1.00 0.00 C ATOM 268 O GLY A 17 -8.433 12.796 0.184 1.00 0.00 O ATOM 0 H GLY A 17 -6.418 15.088 2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.595 15.182 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.173 14.523 -0.778 1.00 0.00 H new ATOM 272 N LYS A 18 -6.355 12.248 0.889 1.00 0.00 N ATOM 273 CA LYS A 18 -6.699 10.868 1.187 1.00 0.00 C ATOM 274 C LYS A 18 -6.732 10.671 2.704 1.00 0.00 C ATOM 275 O LYS A 18 -5.814 11.090 3.407 1.00 0.00 O ATOM 276 CB LYS A 18 -5.750 9.911 0.463 1.00 0.00 C ATOM 277 CG LYS A 18 -5.784 10.145 -1.049 1.00 0.00 C ATOM 278 CD LYS A 18 -4.610 11.020 -1.494 1.00 0.00 C ATOM 279 CE LYS A 18 -4.641 11.250 -3.007 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.509 12.108 -3.424 1.00 0.00 N ATOM 0 H LYS A 18 -5.383 12.496 1.076 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.696 10.635 0.813 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.734 10.051 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.030 8.881 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.747 9.188 -1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.724 10.623 -1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.649 11.978 -0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.670 10.544 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.591 10.294 -3.527 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.584 11.718 -3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.545 12.254 -4.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.574 13.027 -2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.612 11.647 -3.171 1.00 0.00 H new ATOM 294 N ASN A 19 -7.799 10.034 3.163 1.00 0.00 N ATOM 295 CA ASN A 19 -7.964 9.777 4.583 1.00 0.00 C ATOM 296 C ASN A 19 -8.431 8.334 4.785 1.00 0.00 C ATOM 297 O ASN A 19 -8.828 7.954 5.886 1.00 0.00 O ATOM 298 CB ASN A 19 -9.017 10.704 5.193 1.00 0.00 C ATOM 299 CG ASN A 19 -8.552 12.162 5.154 1.00 0.00 C ATOM 300 OD1 ASN A 19 -8.736 12.873 4.181 1.00 0.00 O ATOM 301 ND2 ASN A 19 -7.941 12.564 6.265 1.00 0.00 N ATOM 0 H ASN A 19 -8.558 9.688 2.576 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.005 9.952 5.070 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.955 10.603 4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.214 10.409 6.224 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.594 13.520 6.339 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.820 11.916 7.043 1.00 0.00 H new ATOM 308 N LEU A 20 -8.369 7.569 3.705 1.00 0.00 N ATOM 309 CA LEU A 20 -8.781 6.176 3.749 1.00 0.00 C ATOM 310 C LEU A 20 -7.737 5.317 3.034 1.00 0.00 C ATOM 311 O LEU A 20 -6.941 5.828 2.247 1.00 0.00 O ATOM 312 CB LEU A 20 -10.196 6.018 3.189 1.00 0.00 C ATOM 313 CG LEU A 20 -11.300 6.777 3.929 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.547 6.921 3.056 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.614 6.115 5.273 1.00 0.00 C ATOM 0 H LEU A 20 -8.040 7.888 2.794 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.830 5.826 4.780 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.192 6.345 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.449 4.958 3.189 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.939 7.783 4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.316 7.464 3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.294 7.469 2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.921 5.932 2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.402 6.674 5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.946 5.091 5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.718 6.109 5.894 1.00 0.00 H new ATOM 327 N CYS A 21 -7.774 4.027 3.333 1.00 0.00 N ATOM 328 CA CYS A 21 -6.840 3.092 2.728 1.00 0.00 C ATOM 329 C CYS A 21 -7.631 2.133 1.836 1.00 0.00 C ATOM 330 O CYS A 21 -8.577 1.493 2.292 1.00 0.00 O ATOM 331 CB CYS A 21 -6.023 2.346 3.785 1.00 0.00 C ATOM 332 SG CYS A 21 -5.085 3.421 4.930 1.00 0.00 S ATOM 0 H CYS A 21 -8.436 3.607 3.986 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.116 3.637 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.697 1.718 4.368 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.324 1.680 3.280 1.00 0.00 H new ATOM 337 N TYR A 22 -7.214 2.063 0.581 1.00 0.00 N ATOM 338 CA TYR A 22 -7.872 1.193 -0.379 1.00 0.00 C ATOM 339 C TYR A 22 -7.073 -0.095 -0.588 1.00 0.00 C ATOM 340 O TYR A 22 -5.844 -0.069 -0.626 1.00 0.00 O ATOM 341 CB TYR A 22 -7.913 1.972 -1.696 1.00 0.00 C ATOM 342 CG TYR A 22 -6.697 1.741 -2.594 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.512 0.516 -3.204 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.784 2.756 -2.796 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.367 0.298 -4.050 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.640 2.538 -3.642 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.488 1.320 -4.227 1.00 0.00 C ATOM 348 OH TYR A 22 -3.406 1.114 -5.026 1.00 0.00 O ATOM 0 H TYR A 22 -6.428 2.595 0.206 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.865 0.915 -0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.814 1.693 -2.243 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.991 3.036 -1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.226 -0.279 -3.047 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.928 3.714 -2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.210 -0.655 -4.533 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.919 3.324 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.865 1.931 -5.062 1.00 0.00 H new ATOM 358 N LYS A 23 -7.805 -1.192 -0.719 1.00 0.00 N ATOM 359 CA LYS A 23 -7.180 -2.488 -0.923 1.00 0.00 C ATOM 360 C LYS A 23 -7.939 -3.249 -2.012 1.00 0.00 C ATOM 361 O LYS A 23 -9.139 -3.487 -1.888 1.00 0.00 O ATOM 362 CB LYS A 23 -7.079 -3.249 0.401 1.00 0.00 C ATOM 363 CG LYS A 23 -6.477 -4.639 0.190 1.00 0.00 C ATOM 364 CD LYS A 23 -7.543 -5.727 0.337 1.00 0.00 C ATOM 365 CE LYS A 23 -7.769 -6.077 1.809 1.00 0.00 C ATOM 366 NZ LYS A 23 -6.734 -7.023 2.282 1.00 0.00 N ATOM 0 H LYS A 23 -8.824 -1.210 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.155 -2.366 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.464 -2.685 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.069 -3.342 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.027 -4.698 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.679 -4.807 0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.478 -5.387 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.236 -6.619 -0.210 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.744 -5.170 2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.758 -6.517 1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.902 -7.250 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.777 -7.895 1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.794 -6.590 2.179 1.00 0.00 H new ATOM 380 N MET A 24 -7.207 -3.609 -3.057 1.00 0.00 N ATOM 381 CA MET A 24 -7.795 -4.338 -4.167 1.00 0.00 C ATOM 382 C MET A 24 -7.350 -5.802 -4.160 1.00 0.00 C ATOM 383 O MET A 24 -6.158 -6.091 -4.067 1.00 0.00 O ATOM 384 CB MET A 24 -7.377 -3.684 -5.486 1.00 0.00 C ATOM 385 CG MET A 24 -8.003 -4.408 -6.680 1.00 0.00 C ATOM 386 SD MET A 24 -6.724 -4.976 -7.788 1.00 0.00 S ATOM 387 CE MET A 24 -6.555 -3.537 -8.830 1.00 0.00 C ATOM 0 H MET A 24 -6.212 -3.409 -3.158 1.00 0.00 H new ATOM 0 HA MET A 24 -8.880 -4.307 -4.063 1.00 0.00 H new ATOM 0 HB2 MET A 24 -7.682 -2.638 -5.490 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.291 -3.700 -5.575 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.597 -5.254 -6.333 1.00 0.00 H new ATOM 0 HG3 MET A 24 -8.681 -3.738 -7.208 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.790 -3.722 -9.584 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.506 -3.329 -9.321 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.266 -2.680 -8.222 1.00 0.00 H new ATOM 397 N PHE A 25 -8.332 -6.686 -4.259 1.00 0.00 N ATOM 398 CA PHE A 25 -8.056 -8.112 -4.265 1.00 0.00 C ATOM 399 C PHE A 25 -9.030 -8.855 -5.183 1.00 0.00 C ATOM 400 O PHE A 25 -9.950 -8.253 -5.735 1.00 0.00 O ATOM 401 CB PHE A 25 -8.246 -8.610 -2.831 1.00 0.00 C ATOM 402 CG PHE A 25 -9.682 -8.492 -2.315 1.00 0.00 C ATOM 403 CD1 PHE A 25 -10.156 -7.289 -1.892 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.485 -9.589 -2.281 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.488 -7.179 -1.414 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.817 -9.479 -1.803 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.291 -8.277 -1.380 1.00 0.00 C ATOM 0 H PHE A 25 -9.319 -6.442 -4.336 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.045 -8.294 -4.629 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.936 -9.653 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.587 -8.046 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.519 -6.418 -1.920 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.109 -10.544 -2.618 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.864 -6.224 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.454 -10.351 -1.775 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.305 -8.194 -1.017 1.00 0.00 H new ATOM 417 N MET A 26 -8.793 -10.152 -5.318 1.00 0.00 N ATOM 418 CA MET A 26 -9.637 -10.983 -6.159 1.00 0.00 C ATOM 419 C MET A 26 -10.799 -11.573 -5.358 1.00 0.00 C ATOM 420 O MET A 26 -10.589 -12.184 -4.311 1.00 0.00 O ATOM 421 CB MET A 26 -8.803 -12.116 -6.759 1.00 0.00 C ATOM 422 CG MET A 26 -8.193 -11.698 -8.099 1.00 0.00 C ATOM 423 SD MET A 26 -6.487 -11.225 -7.872 1.00 0.00 S ATOM 424 CE MET A 26 -6.095 -10.678 -9.526 1.00 0.00 C ATOM 0 H MET A 26 -8.029 -10.647 -4.859 1.00 0.00 H new ATOM 0 HA MET A 26 -10.048 -10.362 -6.955 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.010 -12.395 -6.066 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.428 -12.998 -6.899 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.259 -12.521 -8.811 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.757 -10.866 -8.521 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.058 -10.345 -9.563 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.237 -11.502 -10.225 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.751 -9.852 -9.801 1.00 0.00 H new ATOM 434 N VAL A 27 -12.000 -11.370 -5.880 1.00 0.00 N ATOM 435 CA VAL A 27 -13.195 -11.874 -5.226 1.00 0.00 C ATOM 436 C VAL A 27 -13.177 -13.404 -5.250 1.00 0.00 C ATOM 437 O VAL A 27 -13.904 -14.025 -6.024 1.00 0.00 O ATOM 438 CB VAL A 27 -14.442 -11.281 -5.884 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.717 -11.871 -5.278 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.442 -9.754 -5.782 1.00 0.00 C ATOM 0 H VAL A 27 -12.171 -10.863 -6.749 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.217 -11.565 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.421 -11.547 -6.941 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.588 -11.432 -5.764 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.725 -12.951 -5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.748 -11.651 -4.211 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.339 -9.358 -6.257 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.427 -9.459 -4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.560 -9.356 -6.283 1.00 0.00 H new ATOM 450 N ALA A 28 -12.339 -13.967 -4.392 1.00 0.00 N ATOM 451 CA ALA A 28 -12.217 -15.413 -4.305 1.00 0.00 C ATOM 452 C ALA A 28 -11.341 -15.775 -3.104 1.00 0.00 C ATOM 453 O ALA A 28 -11.634 -16.727 -2.382 1.00 0.00 O ATOM 454 CB ALA A 28 -11.658 -15.958 -5.620 1.00 0.00 C ATOM 0 H ALA A 28 -11.738 -13.449 -3.751 1.00 0.00 H new ATOM 0 HA ALA A 28 -13.193 -15.872 -4.151 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.566 -17.042 -5.555 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.332 -15.699 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.677 -15.522 -5.807 1.00 0.00 H new ATOM 460 N ALA A 29 -10.284 -14.996 -2.927 1.00 0.00 N ATOM 461 CA ALA A 29 -9.363 -15.222 -1.826 1.00 0.00 C ATOM 462 C ALA A 29 -9.195 -13.925 -1.032 1.00 0.00 C ATOM 463 O ALA A 29 -8.231 -13.188 -1.238 1.00 0.00 O ATOM 464 CB ALA A 29 -8.035 -15.750 -2.371 1.00 0.00 C ATOM 0 H ALA A 29 -10.045 -14.207 -3.528 1.00 0.00 H new ATOM 0 HA ALA A 29 -9.757 -15.976 -1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.344 -15.919 -1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.206 -16.688 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.607 -15.019 -3.058 1.00 0.00 H new ATOM 470 N PRO A 30 -10.171 -13.679 -0.119 1.00 0.00 N ATOM 471 CA PRO A 30 -10.140 -12.483 0.706 1.00 0.00 C ATOM 472 C PRO A 30 -9.089 -12.607 1.812 1.00 0.00 C ATOM 473 O PRO A 30 -9.398 -12.434 2.990 1.00 0.00 O ATOM 474 CB PRO A 30 -11.554 -12.340 1.245 1.00 0.00 C ATOM 475 CG PRO A 30 -12.203 -13.705 1.082 1.00 0.00 C ATOM 476 CD PRO A 30 -11.327 -14.529 0.153 1.00 0.00 C ATOM 0 HA PRO A 30 -9.849 -11.594 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.544 -12.035 2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.106 -11.577 0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.304 -14.198 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.207 -13.604 0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.027 -15.467 0.620 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.855 -14.785 -0.766 1.00 0.00 H new ATOM 484 N HIS A 31 -7.868 -12.905 1.392 1.00 0.00 N ATOM 485 CA HIS A 31 -6.769 -13.054 2.332 1.00 0.00 C ATOM 486 C HIS A 31 -5.483 -12.511 1.707 1.00 0.00 C ATOM 487 O HIS A 31 -4.729 -11.788 2.358 1.00 0.00 O ATOM 488 CB HIS A 31 -6.639 -14.508 2.789 1.00 0.00 C ATOM 489 CG HIS A 31 -5.453 -14.765 3.687 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.488 -15.715 3.401 1.00 0.00 N ATOM 491 CD2 HIS A 31 -5.086 -14.186 4.866 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.586 -15.701 4.372 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.959 -14.753 5.280 1.00 0.00 N ATOM 0 H HIS A 31 -7.615 -13.047 0.414 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.971 -12.469 3.229 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.549 -14.796 3.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.562 -15.149 1.911 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.622 -13.399 5.377 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.710 -16.329 4.434 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.455 -14.519 6.135 1.00 0.00 H new ATOM 501 N VAL A 32 -5.271 -12.879 0.452 1.00 0.00 N ATOM 502 CA VAL A 32 -4.088 -12.438 -0.268 1.00 0.00 C ATOM 503 C VAL A 32 -4.455 -11.256 -1.168 1.00 0.00 C ATOM 504 O VAL A 32 -5.146 -11.427 -2.171 1.00 0.00 O ATOM 505 CB VAL A 32 -3.477 -13.610 -1.038 1.00 0.00 C ATOM 506 CG1 VAL A 32 -2.301 -13.145 -1.901 1.00 0.00 C ATOM 507 CG2 VAL A 32 -3.051 -14.729 -0.087 1.00 0.00 C ATOM 0 H VAL A 32 -5.898 -13.478 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.324 -12.091 0.428 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.243 -14.010 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.884 -13.997 -2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.647 -12.399 -2.617 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.533 -12.707 -1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.620 -15.550 -0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.309 -14.348 0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.920 -15.089 0.464 1.00 0.00 H new ATOM 517 N PRO A 33 -3.964 -10.053 -0.767 1.00 0.00 N ATOM 518 CA PRO A 33 -4.234 -8.844 -1.526 1.00 0.00 C ATOM 519 C PRO A 33 -3.393 -8.800 -2.803 1.00 0.00 C ATOM 520 O PRO A 33 -2.618 -9.717 -3.073 1.00 0.00 O ATOM 521 CB PRO A 33 -3.924 -7.703 -0.571 1.00 0.00 C ATOM 522 CG PRO A 33 -3.054 -8.300 0.523 1.00 0.00 C ATOM 523 CD PRO A 33 -3.143 -9.813 0.416 1.00 0.00 C ATOM 0 HA PRO A 33 -5.266 -8.786 -1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.405 -6.894 -1.085 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.839 -7.282 -0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.021 -7.970 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.392 -7.966 1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.155 -10.261 0.310 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.596 -10.247 1.307 1.00 0.00 H new ATOM 531 N VAL A 34 -3.575 -7.725 -3.556 1.00 0.00 N ATOM 532 CA VAL A 34 -2.843 -7.549 -4.799 1.00 0.00 C ATOM 533 C VAL A 34 -2.232 -6.147 -4.832 1.00 0.00 C ATOM 534 O VAL A 34 -1.039 -5.992 -5.089 1.00 0.00 O ATOM 535 CB VAL A 34 -3.760 -7.831 -5.991 1.00 0.00 C ATOM 536 CG1 VAL A 34 -2.979 -7.788 -7.306 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.480 -9.170 -5.825 1.00 0.00 C ATOM 0 H VAL A 34 -4.219 -6.967 -3.329 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.021 -8.263 -4.863 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.516 -7.046 -6.024 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.654 -7.992 -8.137 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.535 -6.801 -7.433 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.191 -8.541 -7.286 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.125 -9.345 -6.686 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.745 -9.972 -5.753 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.084 -9.148 -4.918 1.00 0.00 H new ATOM 547 N LYS A 35 -3.078 -5.162 -4.570 1.00 0.00 N ATOM 548 CA LYS A 35 -2.636 -3.777 -4.566 1.00 0.00 C ATOM 549 C LYS A 35 -3.082 -3.108 -3.265 1.00 0.00 C ATOM 550 O LYS A 35 -4.023 -3.564 -2.618 1.00 0.00 O ATOM 551 CB LYS A 35 -3.121 -3.057 -5.826 1.00 0.00 C ATOM 552 CG LYS A 35 -2.572 -3.728 -7.087 1.00 0.00 C ATOM 553 CD LYS A 35 -2.712 -2.809 -8.302 1.00 0.00 C ATOM 554 CE LYS A 35 -1.974 -3.383 -9.512 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.616 -4.638 -9.963 1.00 0.00 N ATOM 0 H LYS A 35 -4.067 -5.295 -4.359 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.548 -3.724 -4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.211 -3.059 -5.854 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.805 -2.014 -5.798 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.523 -3.984 -6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.106 -4.661 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.767 -2.678 -8.544 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.315 -1.822 -8.064 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.974 -2.656 -10.324 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.932 -3.573 -9.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.167 -4.960 -10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.505 -5.368 -9.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.628 -4.469 -10.132 1.00 0.00 H new ATOM 569 N ARG A 36 -2.384 -2.036 -2.919 1.00 0.00 N ATOM 570 CA ARG A 36 -2.696 -1.298 -1.707 1.00 0.00 C ATOM 571 C ARG A 36 -2.105 0.111 -1.776 1.00 0.00 C ATOM 572 O ARG A 36 -0.926 0.279 -2.083 1.00 0.00 O ATOM 573 CB ARG A 36 -2.147 -2.014 -0.471 1.00 0.00 C ATOM 574 CG ARG A 36 -2.754 -3.412 -0.332 1.00 0.00 C ATOM 575 CD ARG A 36 -2.496 -3.985 1.063 1.00 0.00 C ATOM 576 NE ARG A 36 -1.209 -4.716 1.079 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.188 -4.421 1.897 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.299 -3.410 2.769 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.942 -5.138 1.842 1.00 0.00 N ATOM 0 H ARG A 36 -1.603 -1.661 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.781 -1.236 -1.626 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.062 -2.090 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.367 -1.428 0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.827 -3.367 -0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.328 -4.074 -1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.476 -3.180 1.798 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.308 -4.655 1.346 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.091 -5.492 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.160 -2.865 2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.477 -3.186 3.391 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.026 -5.908 1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.719 -4.914 2.464 1.00 0.00 H new ATOM 593 N GLY A 37 -2.951 1.088 -1.484 1.00 0.00 N ATOM 594 CA GLY A 37 -2.527 2.478 -1.509 1.00 0.00 C ATOM 595 C GLY A 37 -3.527 3.369 -0.770 1.00 0.00 C ATOM 596 O GLY A 37 -4.464 2.873 -0.147 1.00 0.00 O ATOM 0 H GLY A 37 -3.928 0.945 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.543 2.570 -1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.429 2.814 -2.541 1.00 0.00 H new ATOM 600 N CYS A 38 -3.293 4.670 -0.864 1.00 0.00 N ATOM 601 CA CYS A 38 -4.162 5.636 -0.213 1.00 0.00 C ATOM 602 C CYS A 38 -5.278 6.013 -1.188 1.00 0.00 C ATOM 603 O CYS A 38 -5.170 5.762 -2.388 1.00 0.00 O ATOM 604 CB CYS A 38 -3.384 6.863 0.267 1.00 0.00 C ATOM 605 SG CYS A 38 -2.651 6.702 1.936 1.00 0.00 S ATOM 0 H CYS A 38 -2.514 5.078 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.598 5.191 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.587 7.072 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.052 7.725 0.260 1.00 0.00 H new ATOM 610 N ILE A 39 -6.325 6.610 -0.638 1.00 0.00 N ATOM 611 CA ILE A 39 -7.460 7.024 -1.445 1.00 0.00 C ATOM 612 C ILE A 39 -8.283 8.054 -0.669 1.00 0.00 C ATOM 613 O ILE A 39 -8.169 8.153 0.552 1.00 0.00 O ATOM 614 CB ILE A 39 -8.269 5.807 -1.898 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.049 6.113 -3.178 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.180 5.305 -0.776 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.211 4.856 -4.035 1.00 0.00 C ATOM 0 H ILE A 39 -6.411 6.817 0.357 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.119 7.510 -2.359 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.573 5.001 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.031 6.513 -2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.530 6.883 -3.749 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.744 4.440 -1.125 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.574 5.021 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.872 6.096 -0.488 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.769 5.101 -4.939 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.228 4.473 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.752 4.097 -3.469 1.00 0.00 H new ATOM 629 N ASP A 40 -9.094 8.796 -1.409 1.00 0.00 N ATOM 630 CA ASP A 40 -9.936 9.815 -0.806 1.00 0.00 C ATOM 631 C ASP A 40 -11.381 9.316 -0.760 1.00 0.00 C ATOM 632 O ASP A 40 -12.005 9.306 0.299 1.00 0.00 O ATOM 633 CB ASP A 40 -9.908 11.108 -1.624 1.00 0.00 C ATOM 634 CG ASP A 40 -10.822 12.221 -1.106 1.00 0.00 C ATOM 635 OD1 ASP A 40 -11.150 12.171 0.099 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.171 13.096 -1.927 1.00 0.00 O ATOM 0 H ASP A 40 -9.186 8.712 -2.421 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.558 10.014 0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.884 11.482 -1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.189 10.876 -2.651 1.00 0.00 H new ATOM 641 N VAL A 41 -11.871 8.913 -1.924 1.00 0.00 N ATOM 642 CA VAL A 41 -13.231 8.413 -2.030 1.00 0.00 C ATOM 643 C VAL A 41 -13.198 6.934 -2.419 1.00 0.00 C ATOM 644 O VAL A 41 -12.586 6.566 -3.421 1.00 0.00 O ATOM 645 CB VAL A 41 -14.029 9.272 -3.014 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.889 10.759 -2.682 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.605 8.990 -4.457 1.00 0.00 C ATOM 0 H VAL A 41 -11.350 8.923 -2.801 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.740 8.485 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 41 -15.081 9.004 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.466 11.347 -3.396 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -14.262 10.944 -1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.839 11.047 -2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -14.187 9.613 -5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.545 9.216 -4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -13.780 7.939 -4.689 1.00 0.00 H new ATOM 657 N CYS A 42 -13.862 6.126 -1.607 1.00 0.00 N ATOM 658 CA CYS A 42 -13.916 4.695 -1.853 1.00 0.00 C ATOM 659 C CYS A 42 -14.713 4.459 -3.138 1.00 0.00 C ATOM 660 O CYS A 42 -15.874 4.851 -3.234 1.00 0.00 O ATOM 661 CB CYS A 42 -14.513 3.938 -0.665 1.00 0.00 C ATOM 662 SG CYS A 42 -14.184 2.138 -0.659 1.00 0.00 S ATOM 0 H CYS A 42 -14.368 6.435 -0.777 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.905 4.306 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -14.120 4.368 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.591 4.096 -0.656 1.00 0.00 H new ATOM 667 N PRO A 43 -14.038 3.801 -4.120 1.00 0.00 N ATOM 668 CA PRO A 43 -14.671 3.508 -5.395 1.00 0.00 C ATOM 669 C PRO A 43 -15.668 2.356 -5.260 1.00 0.00 C ATOM 670 O PRO A 43 -15.759 1.729 -4.205 1.00 0.00 O ATOM 671 CB PRO A 43 -13.522 3.193 -6.340 1.00 0.00 C ATOM 672 CG PRO A 43 -12.331 2.866 -5.454 1.00 0.00 C ATOM 673 CD PRO A 43 -12.662 3.322 -4.042 1.00 0.00 C ATOM 0 HA PRO A 43 -15.263 4.341 -5.773 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.769 2.352 -6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.305 4.042 -6.988 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.125 1.796 -5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.435 3.369 -5.818 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.568 2.503 -3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.986 4.111 -3.712 1.00 0.00 H new ATOM 681 N LYS A 44 -16.390 2.111 -6.343 1.00 0.00 N ATOM 682 CA LYS A 44 -17.378 1.045 -6.360 1.00 0.00 C ATOM 683 C LYS A 44 -16.666 -0.301 -6.513 1.00 0.00 C ATOM 684 O LYS A 44 -15.498 -0.349 -6.894 1.00 0.00 O ATOM 685 CB LYS A 44 -18.433 1.309 -7.435 1.00 0.00 C ATOM 686 CG LYS A 44 -19.702 0.496 -7.169 1.00 0.00 C ATOM 687 CD LYS A 44 -20.905 1.105 -7.893 1.00 0.00 C ATOM 688 CE LYS A 44 -20.762 0.962 -9.410 1.00 0.00 C ATOM 689 NZ LYS A 44 -21.994 1.416 -10.092 1.00 0.00 N ATOM 0 H LYS A 44 -16.311 2.633 -7.216 1.00 0.00 H new ATOM 0 HA LYS A 44 -17.921 1.013 -5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -18.676 2.371 -7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.031 1.052 -8.415 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.556 -0.532 -7.500 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -19.898 0.461 -6.097 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.820 0.613 -7.562 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -20.997 2.159 -7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.910 1.547 -9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -20.560 -0.078 -9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -21.880 1.312 -11.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -22.799 0.841 -9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -22.170 2.415 -9.862 1.00 0.00 H new ATOM 703 N SER A 45 -17.401 -1.360 -6.207 1.00 0.00 N ATOM 704 CA SER A 45 -16.855 -2.703 -6.306 1.00 0.00 C ATOM 705 C SER A 45 -17.495 -3.443 -7.482 1.00 0.00 C ATOM 706 O SER A 45 -18.548 -3.040 -7.975 1.00 0.00 O ATOM 707 CB SER A 45 -17.070 -3.483 -5.008 1.00 0.00 C ATOM 708 OG SER A 45 -16.102 -3.149 -4.017 1.00 0.00 O ATOM 0 H SER A 45 -18.370 -1.315 -5.891 1.00 0.00 H new ATOM 0 HA SER A 45 -15.781 -2.623 -6.476 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.069 -3.277 -4.623 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.022 -4.552 -5.215 1.00 0.00 H new ATOM 0 HG SER A 45 -15.864 -3.952 -3.509 1.00 0.00 H new ATOM 714 N SER A 46 -16.834 -4.513 -7.898 1.00 0.00 N ATOM 715 CA SER A 46 -17.326 -5.314 -9.006 1.00 0.00 C ATOM 716 C SER A 46 -17.427 -6.782 -8.588 1.00 0.00 C ATOM 717 O SER A 46 -17.124 -7.128 -7.447 1.00 0.00 O ATOM 718 CB SER A 46 -16.421 -5.172 -10.232 1.00 0.00 C ATOM 719 OG SER A 46 -15.142 -5.764 -10.022 1.00 0.00 O ATOM 0 H SER A 46 -15.961 -4.844 -7.487 1.00 0.00 H new ATOM 0 HA SER A 46 -18.318 -4.952 -9.276 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.900 -5.639 -11.092 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.297 -4.116 -10.471 1.00 0.00 H new ATOM 0 HG SER A 46 -14.917 -5.727 -9.069 1.00 0.00 H new ATOM 725 N LEU A 47 -17.853 -7.606 -9.534 1.00 0.00 N ATOM 726 CA LEU A 47 -17.998 -9.029 -9.277 1.00 0.00 C ATOM 727 C LEU A 47 -16.650 -9.721 -9.492 1.00 0.00 C ATOM 728 O LEU A 47 -16.456 -10.857 -9.062 1.00 0.00 O ATOM 729 CB LEU A 47 -19.131 -9.613 -10.123 1.00 0.00 C ATOM 730 CG LEU A 47 -20.551 -9.274 -9.667 1.00 0.00 C ATOM 731 CD1 LEU A 47 -20.892 -7.815 -9.973 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.568 -10.241 -10.278 1.00 0.00 C ATOM 0 H LEU A 47 -18.102 -7.316 -10.479 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.284 -9.202 -8.240 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.008 -9.266 -11.149 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.025 -10.698 -10.138 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.600 -9.395 -8.585 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -21.907 -7.601 -9.639 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -20.193 -7.161 -9.452 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -20.820 -7.642 -11.047 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.570 -9.978 -9.938 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.525 -10.175 -11.365 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -21.335 -11.259 -9.967 1.00 0.00 H new ATOM 744 N LEU A 48 -15.754 -9.007 -10.157 1.00 0.00 N ATOM 745 CA LEU A 48 -14.430 -9.538 -10.434 1.00 0.00 C ATOM 746 C LEU A 48 -13.463 -9.081 -9.340 1.00 0.00 C ATOM 747 O LEU A 48 -12.953 -9.900 -8.576 1.00 0.00 O ATOM 748 CB LEU A 48 -13.984 -9.156 -11.847 1.00 0.00 C ATOM 749 CG LEU A 48 -12.550 -9.532 -12.223 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.350 -11.049 -12.177 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.167 -8.945 -13.582 1.00 0.00 C ATOM 0 H LEU A 48 -15.919 -8.065 -10.512 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.445 -10.628 -10.413 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.661 -9.627 -12.560 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.098 -8.078 -11.964 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.878 -9.096 -11.483 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.322 -11.289 -12.449 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.553 -11.412 -11.170 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.032 -11.527 -12.880 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.143 -9.228 -13.825 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.841 -9.330 -14.348 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.244 -7.858 -13.544 1.00 0.00 H new ATOM 763 N VAL A 49 -13.239 -7.776 -9.300 1.00 0.00 N ATOM 764 CA VAL A 49 -12.341 -7.201 -8.312 1.00 0.00 C ATOM 765 C VAL A 49 -13.163 -6.486 -7.238 1.00 0.00 C ATOM 766 O VAL A 49 -14.176 -5.857 -7.542 1.00 0.00 O ATOM 767 CB VAL A 49 -11.327 -6.284 -8.998 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.000 -5.009 -9.510 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.166 -5.952 -8.059 1.00 0.00 C ATOM 0 H VAL A 49 -13.663 -7.100 -9.935 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.767 -7.984 -7.815 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.921 -6.817 -9.858 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.257 -4.374 -9.993 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -12.776 -5.271 -10.229 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -12.446 -4.472 -8.673 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.459 -5.299 -8.571 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.549 -5.448 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.662 -6.872 -7.765 1.00 0.00 H new ATOM 779 N LYS A 50 -12.697 -6.606 -6.003 1.00 0.00 N ATOM 780 CA LYS A 50 -13.377 -5.979 -4.882 1.00 0.00 C ATOM 781 C LYS A 50 -12.451 -4.940 -4.247 1.00 0.00 C ATOM 782 O LYS A 50 -11.262 -5.194 -4.060 1.00 0.00 O ATOM 783 CB LYS A 50 -13.878 -7.039 -3.899 1.00 0.00 C ATOM 784 CG LYS A 50 -15.406 -7.113 -3.905 1.00 0.00 C ATOM 785 CD LYS A 50 -15.916 -7.999 -2.766 1.00 0.00 C ATOM 786 CE LYS A 50 -17.372 -8.408 -3.000 1.00 0.00 C ATOM 787 NZ LYS A 50 -18.253 -7.219 -2.986 1.00 0.00 N ATOM 0 H LYS A 50 -11.857 -7.128 -5.754 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.266 -5.448 -5.223 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.462 -8.011 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.526 -6.804 -2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.823 -6.111 -3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.751 -7.508 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.293 -8.890 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.832 -7.465 -1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.462 -8.923 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.687 -9.111 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.246 -7.522 -3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.104 -6.687 -2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.028 -6.611 -3.799 1.00 0.00 H new ATOM 801 N TYR A 51 -13.031 -3.791 -3.934 1.00 0.00 N ATOM 802 CA TYR A 51 -12.273 -2.711 -3.324 1.00 0.00 C ATOM 803 C TYR A 51 -12.831 -2.362 -1.943 1.00 0.00 C ATOM 804 O TYR A 51 -13.817 -1.635 -1.834 1.00 0.00 O ATOM 805 CB TYR A 51 -12.440 -1.504 -4.249 1.00 0.00 C ATOM 806 CG TYR A 51 -11.373 -1.405 -5.341 1.00 0.00 C ATOM 807 CD1 TYR A 51 -11.574 -2.020 -6.560 1.00 0.00 C ATOM 808 CD2 TYR A 51 -10.210 -0.700 -5.107 1.00 0.00 C ATOM 809 CE1 TYR A 51 -10.570 -1.927 -7.588 1.00 0.00 C ATOM 810 CE2 TYR A 51 -9.206 -0.606 -6.135 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.435 -1.224 -7.325 1.00 0.00 C ATOM 812 OH TYR A 51 -8.487 -1.136 -8.296 1.00 0.00 O ATOM 0 H TYR A 51 -14.017 -3.584 -4.091 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.229 -2.998 -3.197 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.422 -1.552 -4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.417 -0.594 -3.650 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -12.485 -2.571 -6.743 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.053 -0.219 -4.153 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.715 -2.404 -8.546 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.292 -0.057 -5.965 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.732 -0.603 -7.969 1.00 0.00 H new ATOM 822 N VAL A 52 -12.176 -2.896 -0.923 1.00 0.00 N ATOM 823 CA VAL A 52 -12.594 -2.650 0.447 1.00 0.00 C ATOM 824 C VAL A 52 -11.722 -1.547 1.051 1.00 0.00 C ATOM 825 O VAL A 52 -10.496 -1.618 0.993 1.00 0.00 O ATOM 826 CB VAL A 52 -12.552 -3.952 1.249 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.637 -3.674 2.751 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.662 -4.906 0.805 1.00 0.00 C ATOM 0 H VAL A 52 -11.358 -3.498 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.626 -2.301 0.475 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.595 -4.436 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.605 -4.616 3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.796 -3.050 3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.571 -3.157 2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.609 -5.824 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.632 -4.433 0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.537 -5.143 -0.252 1.00 0.00 H new ATOM 838 N CYS A 53 -12.390 -0.553 1.618 1.00 0.00 N ATOM 839 CA CYS A 53 -11.692 0.563 2.232 1.00 0.00 C ATOM 840 C CYS A 53 -11.954 0.523 3.739 1.00 0.00 C ATOM 841 O CYS A 53 -13.008 0.064 4.177 1.00 0.00 O ATOM 842 CB CYS A 53 -12.109 1.900 1.616 1.00 0.00 C ATOM 843 SG CYS A 53 -12.247 1.894 -0.209 1.00 0.00 S ATOM 0 H CYS A 53 -13.407 -0.498 1.665 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.622 0.471 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.070 2.195 2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.385 2.661 1.909 1.00 0.00 H new ATOM 848 N CYS A 54 -10.978 1.010 4.490 1.00 0.00 N ATOM 849 CA CYS A 54 -11.090 1.036 5.939 1.00 0.00 C ATOM 850 C CYS A 54 -10.467 2.338 6.446 1.00 0.00 C ATOM 851 O CYS A 54 -9.532 2.860 5.841 1.00 0.00 O ATOM 852 CB CYS A 54 -10.441 -0.194 6.578 1.00 0.00 C ATOM 853 SG CYS A 54 -8.932 -0.793 5.733 1.00 0.00 S ATOM 0 H CYS A 54 -10.106 1.390 4.123 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.141 1.002 6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.192 0.041 7.613 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.172 -1.002 6.601 1.00 0.00 H new ATOM 858 N ASN A 55 -11.011 2.825 7.552 1.00 0.00 N ATOM 859 CA ASN A 55 -10.521 4.057 8.147 1.00 0.00 C ATOM 860 C ASN A 55 -9.701 3.724 9.395 1.00 0.00 C ATOM 861 O ASN A 55 -9.896 4.327 10.449 1.00 0.00 O ATOM 862 CB ASN A 55 -11.678 4.963 8.569 1.00 0.00 C ATOM 863 CG ASN A 55 -12.576 4.265 9.594 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.575 3.053 9.734 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.338 5.095 10.299 1.00 0.00 N ATOM 0 H ASN A 55 -11.786 2.389 8.051 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.913 4.572 7.403 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.285 5.887 8.994 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.266 5.240 7.694 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.972 4.727 11.009 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.289 6.100 10.131 1.00 0.00 H new ATOM 872 N THR A 56 -8.801 2.764 9.235 1.00 0.00 N ATOM 873 CA THR A 56 -7.951 2.344 10.335 1.00 0.00 C ATOM 874 C THR A 56 -6.488 2.293 9.890 1.00 0.00 C ATOM 875 O THR A 56 -6.201 2.109 8.709 1.00 0.00 O ATOM 876 CB THR A 56 -8.476 1.003 10.852 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.053 0.389 9.703 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.651 1.166 11.817 1.00 0.00 C ATOM 0 H THR A 56 -8.643 2.265 8.359 1.00 0.00 H new ATOM 0 HA THR A 56 -7.983 3.061 11.156 1.00 0.00 H new ATOM 0 HB THR A 56 -7.669 0.466 11.351 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.417 -0.487 9.948 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.985 0.184 12.153 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.336 1.757 12.677 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.471 1.673 11.309 1.00 0.00 H new ATOM 886 N ASP A 57 -5.602 2.461 10.861 1.00 0.00 N ATOM 887 CA ASP A 57 -4.175 2.437 10.584 1.00 0.00 C ATOM 888 C ASP A 57 -3.754 1.010 10.228 1.00 0.00 C ATOM 889 O ASP A 57 -4.261 0.047 10.801 1.00 0.00 O ATOM 890 CB ASP A 57 -3.369 2.876 11.808 1.00 0.00 C ATOM 891 CG ASP A 57 -3.602 4.323 12.250 1.00 0.00 C ATOM 892 OD1 ASP A 57 -2.949 5.209 11.658 1.00 0.00 O ATOM 893 OD2 ASP A 57 -4.427 4.509 13.169 1.00 0.00 O ATOM 0 H ASP A 57 -5.844 2.614 11.840 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.980 3.122 9.759 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.610 2.214 12.640 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.309 2.744 11.593 1.00 0.00 H new ATOM 898 N LYS A 58 -2.829 0.919 9.282 1.00 0.00 N ATOM 899 CA LYS A 58 -2.334 -0.374 8.843 1.00 0.00 C ATOM 900 C LYS A 58 -3.501 -1.360 8.753 1.00 0.00 C ATOM 901 O LYS A 58 -3.438 -2.455 9.309 1.00 0.00 O ATOM 902 CB LYS A 58 -1.197 -0.849 9.751 1.00 0.00 C ATOM 903 CG LYS A 58 -0.136 0.240 9.916 1.00 0.00 C ATOM 904 CD LYS A 58 0.991 -0.227 10.840 1.00 0.00 C ATOM 905 CE LYS A 58 0.868 0.417 12.222 1.00 0.00 C ATOM 906 NZ LYS A 58 -0.355 -0.056 12.909 1.00 0.00 N ATOM 0 H LYS A 58 -2.410 1.720 8.808 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.904 -0.297 7.844 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.597 -1.123 10.727 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.741 -1.745 9.330 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.274 0.504 8.941 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.595 1.141 10.323 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.961 -1.312 10.936 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.956 0.027 10.401 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.745 0.175 12.822 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.839 1.502 12.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.379 0.325 13.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.194 0.270 12.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.353 -1.095 12.946 1.00 0.00 H new ATOM 920 N CYS A 59 -4.539 -0.935 8.047 1.00 0.00 N ATOM 921 CA CYS A 59 -5.718 -1.766 7.877 1.00 0.00 C ATOM 922 C CYS A 59 -5.648 -2.423 6.497 1.00 0.00 C ATOM 923 O CYS A 59 -5.963 -3.603 6.351 1.00 0.00 O ATOM 924 CB CYS A 59 -7.008 -0.963 8.061 1.00 0.00 C ATOM 925 SG CYS A 59 -7.414 0.163 6.677 1.00 0.00 S ATOM 0 H CYS A 59 -4.587 -0.026 7.586 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.735 -2.538 8.646 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.836 -1.658 8.200 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.927 -0.377 8.976 1.00 0.00 H new ATOM 930 N ASN A 60 -5.232 -1.631 5.520 1.00 0.00 N ATOM 931 CA ASN A 60 -5.116 -2.122 4.157 1.00 0.00 C ATOM 932 C ASN A 60 -3.760 -2.808 3.980 1.00 0.00 C ATOM 933 O ASN A 60 -2.760 -2.370 4.548 1.00 0.00 O ATOM 934 CB ASN A 60 -5.200 -0.973 3.149 1.00 0.00 C ATOM 935 CG ASN A 60 -3.907 -0.155 3.142 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.261 0.043 4.158 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.567 0.309 1.943 1.00 0.00 N ATOM 0 H ASN A 60 -4.971 -0.653 5.645 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.935 -2.819 3.979 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.388 -1.372 2.152 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.042 -0.327 3.398 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.720 0.867 1.834 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.153 0.106 1.133 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -7.230 -12.274 -3.651 1.00 0.00 O HETATM 948 O HOH A 62 -14.150 -15.479 -0.071 1.00 0.00 O