USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 424 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 ASN : amide:sc= -0.716 K(o=-0.91,f=2.1) USER MOD Set 1.2: A 24 THR OG1 : rot -160:sc= -0.199 USER MOD Set 2.1: A 7 CYS SG : rot -165:sc= 1.77 USER MOD Set 2.2: A 12 ASN : amide:sc= -3.28 K(o=-1,f=0.72!) USER MOD Set 2.3: A 14 CYS SG : rot 97:sc= -0.643 USER MOD Set 2.4: A 28 CYS SG : rot 174:sc= 0.593 USER MOD Set 2.5: A 36 CYS SG : rot 92:sc= 0.564 USER MOD Set 2.6: A 41 ASN : amide:sc= -1.7 X(o=-1,f=-0.96!) USER MOD Set 2.7: A 43 CYS SG : rot 77:sc= 1.27 USER MOD Set 2.8: A 54 CYS SG : rot -130:sc= 0.421 USER MOD Set 3.1: A 1 ALA N :NH3+ -134:sc= 0.856 (180deg=0.0421) USER MOD Set 3.2: A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0591 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 74:sc= 1.31 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -91:sc= 0.0273 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -110:sc= 0.765 (180deg=-0.0391) USER MOD Single : A 33 ASN : amide:sc= 0.0934 X(o=0.093,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 0.608 (180deg=0.581) USER MOD Single : A 35 LYS NZ :NH3+ -156:sc= 0.386 (180deg=0.136) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.419 X(o=-0.42,f=-0.24) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 44:sc= 0.553 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.357 K(o=-0.36,f=-4!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -14.725 -1.815 0.320 1.00 0.00 N ATOM 2 CA ALA A 1 -14.152 -1.551 -0.993 1.00 0.00 C ATOM 3 C ALA A 1 -12.634 -1.423 -0.915 1.00 0.00 C ATOM 4 O ALA A 1 -12.108 -0.617 -0.146 1.00 0.00 O ATOM 5 CB ALA A 1 -14.760 -0.290 -1.590 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.420 -2.585 0.247 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.970 -2.092 0.979 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.195 -0.957 0.673 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.386 -2.396 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.323 -0.105 -2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.838 -0.418 -1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.556 0.557 -0.936 1.00 0.00 H new ATOM 11 N LYS A 2 -11.936 -2.221 -1.715 1.00 0.00 N ATOM 12 CA LYS A 2 -10.479 -2.197 -1.737 1.00 0.00 C ATOM 13 C LYS A 2 -9.966 -1.113 -2.680 1.00 0.00 C ATOM 14 O LYS A 2 -10.515 -0.910 -3.764 1.00 0.00 O ATOM 15 CB LYS A 2 -9.931 -3.561 -2.164 1.00 0.00 C ATOM 16 CG LYS A 2 -10.003 -4.614 -1.073 1.00 0.00 C ATOM 17 CD LYS A 2 -9.635 -5.991 -1.601 1.00 0.00 C ATOM 18 CE LYS A 2 -10.584 -7.060 -1.081 1.00 0.00 C ATOM 19 NZ LYS A 2 -9.851 -8.206 -0.476 1.00 0.00 N ATOM 0 H LYS A 2 -12.356 -2.893 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.130 -1.972 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.488 -3.911 -3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.893 -3.444 -2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.329 -4.343 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.010 -4.640 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.658 -5.982 -2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.614 -6.234 -1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.251 -6.623 -0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.209 -7.420 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.533 -8.913 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.233 -8.639 -1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.274 -7.868 0.320 1.00 0.00 H new ATOM 33 N TYR A 3 -8.912 -0.422 -2.263 1.00 0.00 N ATOM 34 CA TYR A 3 -8.327 0.642 -3.071 1.00 0.00 C ATOM 35 C TYR A 3 -7.072 0.153 -3.788 1.00 0.00 C ATOM 36 O TYR A 3 -6.229 -0.525 -3.200 1.00 0.00 O ATOM 37 CB TYR A 3 -7.989 1.849 -2.195 1.00 0.00 C ATOM 38 CG TYR A 3 -9.195 2.676 -1.812 1.00 0.00 C ATOM 39 CD1 TYR A 3 -10.482 2.235 -2.093 1.00 0.00 C ATOM 40 CD2 TYR A 3 -9.048 3.900 -1.170 1.00 0.00 C ATOM 41 CE1 TYR A 3 -11.588 2.988 -1.746 1.00 0.00 C ATOM 42 CE2 TYR A 3 -10.147 4.659 -0.819 1.00 0.00 C ATOM 43 CZ TYR A 3 -11.415 4.199 -1.110 1.00 0.00 C ATOM 44 OH TYR A 3 -12.513 4.952 -0.761 1.00 0.00 O ATOM 0 H TYR A 3 -8.445 -0.579 -1.370 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.060 0.940 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.494 1.502 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.277 2.483 -2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.621 1.287 -2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.057 4.264 -0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.582 2.630 -1.972 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.015 5.607 -0.319 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.218 5.776 -0.320 1.00 0.00 H new ATOM 54 N THR A 4 -6.955 0.502 -5.066 1.00 0.00 N ATOM 55 CA THR A 4 -5.805 0.101 -5.866 1.00 0.00 C ATOM 56 C THR A 4 -4.602 0.995 -5.588 1.00 0.00 C ATOM 57 O THR A 4 -4.462 2.064 -6.180 1.00 0.00 O ATOM 58 CB THR A 4 -6.126 0.143 -7.372 1.00 0.00 C ATOM 59 OG1 THR A 4 -7.317 -0.605 -7.640 1.00 0.00 O ATOM 60 CG2 THR A 4 -4.971 -0.421 -8.187 1.00 0.00 C ATOM 0 H THR A 4 -7.644 1.062 -5.569 1.00 0.00 H new ATOM 0 HA THR A 4 -5.565 -0.924 -5.582 1.00 0.00 H new ATOM 0 HB THR A 4 -6.279 1.183 -7.660 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.515 -0.572 -8.599 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.220 -0.381 -9.247 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.073 0.169 -8.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.791 -1.456 -7.895 1.00 0.00 H new ATOM 68 N GLY A 5 -3.735 0.550 -4.684 1.00 0.00 N ATOM 69 CA GLY A 5 -2.555 1.323 -4.344 1.00 0.00 C ATOM 70 C GLY A 5 -1.273 0.662 -4.814 1.00 0.00 C ATOM 71 O GLY A 5 -1.301 -0.433 -5.376 1.00 0.00 O ATOM 0 H GLY A 5 -3.829 -0.332 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.633 2.315 -4.790 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.514 1.461 -3.264 1.00 0.00 H new ATOM 75 N LYS A 6 -0.148 1.328 -4.585 1.00 0.00 N ATOM 76 CA LYS A 6 1.150 0.799 -4.988 1.00 0.00 C ATOM 77 C LYS A 6 2.225 1.157 -3.966 1.00 0.00 C ATOM 78 O LYS A 6 2.080 2.119 -3.211 1.00 0.00 O ATOM 79 CB LYS A 6 1.540 1.343 -6.365 1.00 0.00 C ATOM 80 CG LYS A 6 0.350 1.627 -7.265 1.00 0.00 C ATOM 81 CD LYS A 6 0.791 1.987 -8.675 1.00 0.00 C ATOM 82 CE LYS A 6 1.157 0.748 -9.477 1.00 0.00 C ATOM 83 NZ LYS A 6 1.596 1.092 -10.858 1.00 0.00 N ATOM 0 H LYS A 6 -0.108 2.236 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 6 1.071 -0.287 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.114 2.261 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.195 0.625 -6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.299 0.752 -7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.237 2.444 -6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.010 2.526 -9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.648 2.659 -8.629 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.954 0.207 -8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.298 0.079 -9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.837 0.221 -11.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.827 1.586 -11.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.431 1.710 -10.813 1.00 0.00 H new ATOM 97 N CYS A 7 3.301 0.379 -3.950 1.00 0.00 N ATOM 98 CA CYS A 7 4.401 0.615 -3.021 1.00 0.00 C ATOM 99 C CYS A 7 5.733 0.674 -3.760 1.00 0.00 C ATOM 100 O CYS A 7 5.881 0.112 -4.845 1.00 0.00 O ATOM 101 CB CYS A 7 4.443 -0.484 -1.958 1.00 0.00 C ATOM 102 SG CYS A 7 4.320 -2.161 -2.625 1.00 0.00 S ATOM 0 H CYS A 7 3.436 -0.420 -4.569 1.00 0.00 H new ATOM 0 HA CYS A 7 4.233 1.576 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.372 -0.395 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.627 -0.324 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 7 4.039 -2.990 -1.664 1.00 0.00 H new ATOM 108 N THR A 8 6.704 1.363 -3.166 1.00 0.00 N ATOM 109 CA THR A 8 8.024 1.501 -3.769 1.00 0.00 C ATOM 110 C THR A 8 8.999 0.480 -3.192 1.00 0.00 C ATOM 111 O THR A 8 8.903 0.105 -2.024 1.00 0.00 O ATOM 112 CB THR A 8 8.593 2.915 -3.557 1.00 0.00 C ATOM 113 OG1 THR A 8 7.816 3.616 -2.580 1.00 0.00 O ATOM 114 CG2 THR A 8 8.600 3.697 -4.862 1.00 0.00 C ATOM 0 H THR A 8 6.600 1.834 -2.267 1.00 0.00 H new ATOM 0 HA THR A 8 7.905 1.323 -4.838 1.00 0.00 H new ATOM 0 HB THR A 8 9.619 2.819 -3.203 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.018 3.265 -1.688 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.006 4.693 -4.687 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.217 3.177 -5.595 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.581 3.782 -5.241 1.00 0.00 H new ATOM 122 N LYS A 9 9.939 0.036 -4.020 1.00 0.00 N ATOM 123 CA LYS A 9 10.934 -0.940 -3.592 1.00 0.00 C ATOM 124 C LYS A 9 11.645 -0.474 -2.326 1.00 0.00 C ATOM 125 O LYS A 9 11.512 -1.088 -1.267 1.00 0.00 O ATOM 126 CB LYS A 9 11.958 -1.176 -4.706 1.00 0.00 C ATOM 127 CG LYS A 9 11.401 -1.947 -5.890 1.00 0.00 C ATOM 128 CD LYS A 9 12.286 -3.128 -6.253 1.00 0.00 C ATOM 129 CE LYS A 9 13.682 -2.675 -6.653 1.00 0.00 C ATOM 130 NZ LYS A 9 14.504 -3.803 -7.174 1.00 0.00 N ATOM 0 H LYS A 9 10.032 0.336 -4.990 1.00 0.00 H new ATOM 0 HA LYS A 9 10.418 -1.875 -3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.333 -0.213 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.809 -1.720 -4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.398 -2.302 -5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.311 -1.282 -6.749 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.352 -3.809 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.834 -3.685 -7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.607 -1.898 -7.414 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.180 -2.230 -5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.448 -3.453 -7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.597 -4.533 -6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.042 -4.211 -8.011 1.00 0.00 H new ATOM 144 N SER A 10 12.396 0.615 -2.441 1.00 0.00 N ATOM 145 CA SER A 10 13.130 1.162 -1.305 1.00 0.00 C ATOM 146 C SER A 10 12.183 1.486 -0.153 1.00 0.00 C ATOM 147 O SER A 10 12.440 1.129 0.996 1.00 0.00 O ATOM 148 CB SER A 10 13.893 2.420 -1.721 1.00 0.00 C ATOM 149 OG SER A 10 13.207 3.117 -2.748 1.00 0.00 O ATOM 0 H SER A 10 12.513 1.137 -3.309 1.00 0.00 H new ATOM 0 HA SER A 10 13.842 0.409 -0.968 1.00 0.00 H new ATOM 0 HB2 SER A 10 14.022 3.073 -0.858 1.00 0.00 H new ATOM 0 HB3 SER A 10 14.890 2.147 -2.066 1.00 0.00 H new ATOM 0 HG SER A 10 13.519 2.802 -3.622 1.00 0.00 H new ATOM 155 N LYS A 11 11.086 2.165 -0.470 1.00 0.00 N ATOM 156 CA LYS A 11 10.098 2.537 0.536 1.00 0.00 C ATOM 157 C LYS A 11 8.801 1.758 0.339 1.00 0.00 C ATOM 158 O LYS A 11 7.955 2.137 -0.469 1.00 0.00 O ATOM 159 CB LYS A 11 9.817 4.040 0.473 1.00 0.00 C ATOM 160 CG LYS A 11 10.268 4.796 1.712 1.00 0.00 C ATOM 161 CD LYS A 11 11.751 4.598 1.977 1.00 0.00 C ATOM 162 CE LYS A 11 12.214 5.400 3.183 1.00 0.00 C ATOM 163 NZ LYS A 11 12.829 6.696 2.784 1.00 0.00 N ATOM 0 H LYS A 11 10.858 2.469 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 11 10.504 2.290 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.318 4.458 -0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.747 4.196 0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.058 5.858 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.695 4.457 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.954 3.540 2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.322 4.898 1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.366 5.588 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.936 4.815 3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.132 7.213 3.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.654 6.516 2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.132 7.265 2.263 1.00 0.00 H new ATOM 177 N ASN A 12 8.652 0.669 1.087 1.00 0.00 N ATOM 178 CA ASN A 12 7.458 -0.162 0.996 1.00 0.00 C ATOM 179 C ASN A 12 6.301 0.459 1.773 1.00 0.00 C ATOM 180 O ASN A 12 5.971 0.015 2.872 1.00 0.00 O ATOM 181 CB ASN A 12 7.747 -1.568 1.526 1.00 0.00 C ATOM 182 CG ASN A 12 6.592 -2.522 1.296 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.891 -2.434 0.288 1.00 0.00 O ATOM 184 ND2 ASN A 12 6.389 -3.442 2.232 1.00 0.00 N ATOM 0 H ASN A 12 9.343 0.342 1.762 1.00 0.00 H new ATOM 0 HA ASN A 12 7.172 -0.229 -0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.640 -1.960 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.963 -1.514 2.593 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.627 -4.113 2.131 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.995 -3.478 3.052 1.00 0.00 H new ATOM 191 N GLU A 13 5.691 1.489 1.194 1.00 0.00 N ATOM 192 CA GLU A 13 4.572 2.171 1.833 1.00 0.00 C ATOM 193 C GLU A 13 3.412 2.345 0.857 1.00 0.00 C ATOM 194 O GLU A 13 3.617 2.468 -0.352 1.00 0.00 O ATOM 195 CB GLU A 13 5.015 3.535 2.365 1.00 0.00 C ATOM 196 CG GLU A 13 5.200 4.581 1.279 1.00 0.00 C ATOM 197 CD GLU A 13 6.128 5.704 1.703 1.00 0.00 C ATOM 198 OE1 GLU A 13 6.267 5.931 2.922 1.00 0.00 O ATOM 199 OE2 GLU A 13 6.715 6.354 0.813 1.00 0.00 O ATOM 0 H GLU A 13 5.953 1.869 0.284 1.00 0.00 H new ATOM 0 HA GLU A 13 4.233 1.557 2.667 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.276 3.894 3.081 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.953 3.417 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.599 4.104 0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.229 4.998 1.012 1.00 0.00 H new ATOM 206 N CYS A 14 2.195 2.354 1.389 1.00 0.00 N ATOM 207 CA CYS A 14 1.002 2.512 0.565 1.00 0.00 C ATOM 208 C CYS A 14 0.780 3.978 0.206 1.00 0.00 C ATOM 209 O CYS A 14 0.549 4.815 1.079 1.00 0.00 O ATOM 210 CB CYS A 14 -0.224 1.962 1.297 1.00 0.00 C ATOM 211 SG CYS A 14 -1.249 0.861 0.294 1.00 0.00 S ATOM 0 H CYS A 14 2.008 2.254 2.387 1.00 0.00 H new ATOM 0 HA CYS A 14 1.149 1.949 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.107 1.424 2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.834 2.797 1.640 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.926 -0.374 0.538 1.00 0.00 H new ATOM 217 N LYS A 15 0.852 4.282 -1.086 1.00 0.00 N ATOM 218 CA LYS A 15 0.660 5.647 -1.562 1.00 0.00 C ATOM 219 C LYS A 15 -0.539 5.731 -2.502 1.00 0.00 C ATOM 220 O LYS A 15 -0.406 5.546 -3.712 1.00 0.00 O ATOM 221 CB LYS A 15 1.919 6.141 -2.279 1.00 0.00 C ATOM 222 CG LYS A 15 1.740 7.483 -2.967 1.00 0.00 C ATOM 223 CD LYS A 15 2.965 7.859 -3.783 1.00 0.00 C ATOM 224 CE LYS A 15 3.093 9.368 -3.933 1.00 0.00 C ATOM 225 NZ LYS A 15 3.324 9.766 -5.349 1.00 0.00 N ATOM 0 H LYS A 15 1.042 3.602 -1.822 1.00 0.00 H new ATOM 0 HA LYS A 15 0.468 6.283 -0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.732 6.218 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.220 5.400 -3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.866 7.446 -3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.549 8.253 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.859 7.463 -3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.902 7.398 -4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.187 9.848 -3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.917 9.726 -3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.406 10.801 -5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.202 9.328 -5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.526 9.447 -5.934 1.00 0.00 H new ATOM 239 N TYR A 16 -1.708 6.011 -1.938 1.00 0.00 N ATOM 240 CA TYR A 16 -2.931 6.119 -2.726 1.00 0.00 C ATOM 241 C TYR A 16 -3.636 7.444 -2.459 1.00 0.00 C ATOM 242 O TYR A 16 -3.213 8.227 -1.607 1.00 0.00 O ATOM 243 CB TYR A 16 -3.872 4.955 -2.408 1.00 0.00 C ATOM 244 CG TYR A 16 -4.372 4.953 -0.981 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.522 4.645 0.074 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.695 5.260 -0.688 1.00 0.00 C ATOM 247 CE1 TYR A 16 -3.975 4.642 1.379 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.157 5.260 0.614 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.293 4.951 1.644 1.00 0.00 C ATOM 250 OH TYR A 16 -5.749 4.950 2.942 1.00 0.00 O ATOM 0 H TYR A 16 -1.835 6.167 -0.938 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.658 6.080 -3.780 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.727 4.995 -3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.354 4.016 -2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.489 4.404 -0.130 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.374 5.503 -1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.301 4.399 2.187 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.189 5.501 0.824 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.699 5.190 2.955 1.00 0.00 H new ATOM 260 N LYS A 17 -4.715 7.691 -3.193 1.00 0.00 N ATOM 261 CA LYS A 17 -5.484 8.921 -3.037 1.00 0.00 C ATOM 262 C LYS A 17 -6.740 8.676 -2.208 1.00 0.00 C ATOM 263 O LYS A 17 -7.627 7.928 -2.616 1.00 0.00 O ATOM 264 CB LYS A 17 -5.865 9.486 -4.407 1.00 0.00 C ATOM 265 CG LYS A 17 -6.910 10.587 -4.342 1.00 0.00 C ATOM 266 CD LYS A 17 -6.988 11.359 -5.647 1.00 0.00 C ATOM 267 CE LYS A 17 -8.009 10.748 -6.596 1.00 0.00 C ATOM 268 NZ LYS A 17 -8.738 11.790 -7.371 1.00 0.00 N ATOM 0 H LYS A 17 -5.078 7.055 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.861 9.646 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.970 9.875 -4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.241 8.676 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.884 10.153 -4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.670 11.271 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.255 12.396 -5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.008 11.370 -6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.505 10.070 -7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.723 10.152 -6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.424 11.334 -8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.240 12.423 -6.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.060 12.342 -7.934 1.00 0.00 H new ATOM 282 N ASN A 18 -6.810 9.313 -1.044 1.00 0.00 N ATOM 283 CA ASN A 18 -7.959 9.164 -0.159 1.00 0.00 C ATOM 284 C ASN A 18 -8.665 10.502 0.046 1.00 0.00 C ATOM 285 O ASN A 18 -8.068 11.563 -0.138 1.00 0.00 O ATOM 286 CB ASN A 18 -7.519 8.595 1.191 1.00 0.00 C ATOM 287 CG ASN A 18 -7.068 9.674 2.155 1.00 0.00 C ATOM 288 OD1 ASN A 18 -7.719 9.931 3.168 1.00 0.00 O ATOM 289 ND2 ASN A 18 -5.945 10.314 1.844 1.00 0.00 N ATOM 0 H ASN A 18 -6.084 9.937 -0.692 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.659 8.472 -0.627 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.345 8.038 1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.705 7.887 1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.592 11.050 2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.437 10.069 0.994 1.00 0.00 H new ATOM 296 N ASP A 19 -9.935 10.442 0.430 1.00 0.00 N ATOM 297 CA ASP A 19 -10.721 11.648 0.662 1.00 0.00 C ATOM 298 C ASP A 19 -11.051 12.344 -0.655 1.00 0.00 C ATOM 299 O ASP A 19 -12.198 12.344 -1.097 1.00 0.00 O ATOM 300 CB ASP A 19 -9.965 12.606 1.584 1.00 0.00 C ATOM 301 CG ASP A 19 -10.885 13.592 2.274 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.401 13.262 3.363 1.00 0.00 O ATOM 303 OD2 ASP A 19 -11.089 14.696 1.728 1.00 0.00 O ATOM 0 H ASP A 19 -10.442 9.571 0.587 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.655 11.356 1.142 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.424 12.031 2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.221 13.152 1.004 1.00 0.00 H new ATOM 308 N ALA A 20 -10.036 12.937 -1.275 1.00 0.00 N ATOM 309 CA ALA A 20 -10.218 13.635 -2.541 1.00 0.00 C ATOM 310 C ALA A 20 -8.899 14.212 -3.045 1.00 0.00 C ATOM 311 O ALA A 20 -8.853 15.332 -3.551 1.00 0.00 O ATOM 312 CB ALA A 20 -11.256 14.739 -2.392 1.00 0.00 C ATOM 0 H ALA A 20 -9.080 12.948 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.574 12.913 -3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.381 15.252 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.208 14.305 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.923 15.452 -1.638 1.00 0.00 H new ATOM 318 N GLY A 21 -7.828 13.438 -2.902 1.00 0.00 N ATOM 319 CA GLY A 21 -6.522 13.890 -3.347 1.00 0.00 C ATOM 320 C GLY A 21 -5.581 14.169 -2.191 1.00 0.00 C ATOM 321 O GLY A 21 -4.562 14.841 -2.359 1.00 0.00 O ATOM 0 H GLY A 21 -7.841 12.507 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.081 13.134 -3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.638 14.795 -3.944 1.00 0.00 H new ATOM 325 N LYS A 22 -5.922 13.655 -1.015 1.00 0.00 N ATOM 326 CA LYS A 22 -5.101 13.852 0.174 1.00 0.00 C ATOM 327 C LYS A 22 -3.912 12.895 0.179 1.00 0.00 C ATOM 328 O LYS A 22 -4.074 11.691 0.380 1.00 0.00 O ATOM 329 CB LYS A 22 -5.939 13.648 1.437 1.00 0.00 C ATOM 330 CG LYS A 22 -6.612 14.916 1.932 1.00 0.00 C ATOM 331 CD LYS A 22 -5.947 15.448 3.190 1.00 0.00 C ATOM 332 CE LYS A 22 -6.834 16.452 3.908 1.00 0.00 C ATOM 333 NZ LYS A 22 -6.207 16.945 5.166 1.00 0.00 N ATOM 0 H LYS A 22 -6.762 13.098 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.722 14.874 0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.702 12.895 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.300 13.254 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.576 15.676 1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.664 14.715 2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.718 14.619 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.999 15.919 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.036 17.296 3.248 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.794 15.990 4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.843 17.627 5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.037 16.143 5.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.303 17.409 4.945 1.00 0.00 H new ATOM 347 N ASP A 23 -2.721 13.438 -0.042 1.00 0.00 N ATOM 348 CA ASP A 23 -1.505 12.633 -0.059 1.00 0.00 C ATOM 349 C ASP A 23 -1.297 11.932 1.280 1.00 0.00 C ATOM 350 O ASP A 23 -0.770 12.520 2.226 1.00 0.00 O ATOM 351 CB ASP A 23 -0.293 13.508 -0.384 1.00 0.00 C ATOM 352 CG ASP A 23 0.099 13.435 -1.847 1.00 0.00 C ATOM 353 OD1 ASP A 23 -0.809 13.445 -2.705 1.00 0.00 O ATOM 354 OD2 ASP A 23 1.311 13.369 -2.134 1.00 0.00 O ATOM 0 H ASP A 23 -2.571 14.432 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.613 11.873 -0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.515 14.542 -0.122 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.551 13.197 0.231 1.00 0.00 H new ATOM 359 N THR A 24 -1.716 10.673 1.355 1.00 0.00 N ATOM 360 CA THR A 24 -1.578 9.893 2.578 1.00 0.00 C ATOM 361 C THR A 24 -0.705 8.665 2.351 1.00 0.00 C ATOM 362 O THR A 24 -0.889 7.930 1.379 1.00 0.00 O ATOM 363 CB THR A 24 -2.951 9.441 3.113 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.742 10.584 3.456 1.00 0.00 O ATOM 365 CG2 THR A 24 -2.788 8.546 4.332 1.00 0.00 C ATOM 0 H THR A 24 -2.154 10.171 0.582 1.00 0.00 H new ATOM 0 HA THR A 24 -1.104 10.541 3.315 1.00 0.00 H new ATOM 0 HB THR A 24 -3.454 8.873 2.330 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.456 10.315 4.072 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.770 8.239 4.692 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.209 7.663 4.060 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.268 9.093 5.118 1.00 0.00 H new ATOM 373 N PHE A 25 0.246 8.446 3.253 1.00 0.00 N ATOM 374 CA PHE A 25 1.149 7.305 3.150 1.00 0.00 C ATOM 375 C PHE A 25 1.073 6.438 4.404 1.00 0.00 C ATOM 376 O PHE A 25 0.906 6.945 5.513 1.00 0.00 O ATOM 377 CB PHE A 25 2.586 7.784 2.934 1.00 0.00 C ATOM 378 CG PHE A 25 2.768 8.584 1.677 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.336 9.900 1.609 1.00 0.00 C ATOM 380 CD2 PHE A 25 3.372 8.023 0.563 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.502 10.639 0.453 1.00 0.00 C ATOM 382 CE2 PHE A 25 3.540 8.758 -0.596 1.00 0.00 C ATOM 383 CZ PHE A 25 3.106 10.068 -0.650 1.00 0.00 C ATOM 0 H PHE A 25 0.411 9.043 4.063 1.00 0.00 H new ATOM 0 HA PHE A 25 0.841 6.704 2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.891 8.389 3.788 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.248 6.919 2.904 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.865 10.352 2.469 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.715 7.000 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.160 11.662 0.412 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.010 8.308 -1.458 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.239 10.645 -1.553 1.00 0.00 H new ATOM 393 N ILE A 26 1.196 5.129 4.217 1.00 0.00 N ATOM 394 CA ILE A 26 1.142 4.190 5.331 1.00 0.00 C ATOM 395 C ILE A 26 1.851 2.885 4.986 1.00 0.00 C ATOM 396 O ILE A 26 1.478 2.195 4.038 1.00 0.00 O ATOM 397 CB ILE A 26 -0.311 3.880 5.737 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.341 2.844 6.862 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.103 3.386 4.534 1.00 0.00 C ATOM 400 CD1 ILE A 26 -1.238 3.231 8.016 1.00 0.00 C ATOM 0 H ILE A 26 1.334 4.694 3.305 1.00 0.00 H new ATOM 0 HA ILE A 26 1.651 4.666 6.169 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.774 4.797 6.102 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.676 1.889 6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.672 2.695 7.234 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.128 3.171 4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.106 4.154 3.760 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.642 2.479 4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.210 2.450 8.776 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.891 4.170 8.447 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.260 3.352 7.658 1.00 0.00 H new ATOM 412 N LYS A 27 2.875 2.552 5.764 1.00 0.00 N ATOM 413 CA LYS A 27 3.637 1.327 5.543 1.00 0.00 C ATOM 414 C LYS A 27 2.707 0.124 5.416 1.00 0.00 C ATOM 415 O LYS A 27 1.611 0.112 5.976 1.00 0.00 O ATOM 416 CB LYS A 27 4.623 1.102 6.692 1.00 0.00 C ATOM 417 CG LYS A 27 5.967 1.777 6.479 1.00 0.00 C ATOM 418 CD LYS A 27 7.060 1.116 7.302 1.00 0.00 C ATOM 419 CE LYS A 27 8.443 1.456 6.768 1.00 0.00 C ATOM 420 NZ LYS A 27 9.334 1.991 7.835 1.00 0.00 N ATOM 0 H LYS A 27 3.197 3.112 6.553 1.00 0.00 H new ATOM 0 HA LYS A 27 4.192 1.436 4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.182 1.473 7.617 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.780 0.031 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.232 1.737 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.893 2.830 6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.980 1.438 8.340 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.921 0.035 7.292 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.893 0.564 6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.353 2.191 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.267 2.210 7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.917 2.856 8.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.441 1.280 8.587 1.00 0.00 H new ATOM 434 N CYS A 28 3.153 -0.885 4.676 1.00 0.00 N ATOM 435 CA CYS A 28 2.361 -2.094 4.476 1.00 0.00 C ATOM 436 C CYS A 28 3.043 -3.302 5.110 1.00 0.00 C ATOM 437 O CYS A 28 4.254 -3.321 5.325 1.00 0.00 O ATOM 438 CB CYS A 28 2.142 -2.343 2.983 1.00 0.00 C ATOM 439 SG CYS A 28 0.919 -1.248 2.224 1.00 0.00 S ATOM 0 H CYS A 28 4.058 -0.890 4.205 1.00 0.00 H new ATOM 0 HA CYS A 28 1.395 -1.950 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.092 -2.225 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.827 -3.377 2.840 1.00 0.00 H new ATOM 0 HG CYS A 28 0.899 -1.445 0.939 1.00 0.00 H new ATOM 445 N PRO A 29 2.246 -4.336 5.419 1.00 0.00 N ATOM 446 CA PRO A 29 2.750 -5.567 6.035 1.00 0.00 C ATOM 447 C PRO A 29 3.606 -6.387 5.075 1.00 0.00 C ATOM 448 O PRO A 29 3.327 -6.450 3.878 1.00 0.00 O ATOM 449 CB PRO A 29 1.474 -6.330 6.399 1.00 0.00 C ATOM 450 CG PRO A 29 0.446 -5.823 5.448 1.00 0.00 C ATOM 451 CD PRO A 29 0.792 -4.383 5.192 1.00 0.00 C ATOM 0 HA PRO A 29 3.397 -5.361 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.613 -7.406 6.295 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.183 -6.144 7.433 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.455 -6.397 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.555 -5.915 5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.534 -4.082 4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.258 -3.715 5.868 1.00 0.00 H new ATOM 459 N LYS A 30 4.648 -7.016 5.608 1.00 0.00 N ATOM 460 CA LYS A 30 5.544 -7.834 4.800 1.00 0.00 C ATOM 461 C LYS A 30 6.389 -8.748 5.681 1.00 0.00 C ATOM 462 O LYS A 30 7.611 -8.808 5.538 1.00 0.00 O ATOM 463 CB LYS A 30 6.454 -6.943 3.950 1.00 0.00 C ATOM 464 CG LYS A 30 7.358 -6.039 4.771 1.00 0.00 C ATOM 465 CD LYS A 30 6.642 -4.768 5.192 1.00 0.00 C ATOM 466 CE LYS A 30 7.624 -3.639 5.466 1.00 0.00 C ATOM 467 NZ LYS A 30 6.960 -2.306 5.433 1.00 0.00 N ATOM 0 H LYS A 30 4.893 -6.975 6.597 1.00 0.00 H new ATOM 0 HA LYS A 30 4.935 -8.454 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.070 -7.574 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.837 -6.328 3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.702 -6.574 5.656 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.243 -5.783 4.189 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.947 -4.465 4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.050 -4.962 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.088 -3.790 6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.423 -3.665 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.275 -1.782 4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.928 -2.433 5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.213 -1.771 6.288 1.00 0.00 H new ATOM 481 N PHE A 31 5.731 -9.461 6.589 1.00 0.00 N ATOM 482 CA PHE A 31 6.422 -10.372 7.493 1.00 0.00 C ATOM 483 C PHE A 31 6.751 -11.688 6.792 1.00 0.00 C ATOM 484 O PHE A 31 6.273 -12.751 7.188 1.00 0.00 O ATOM 485 CB PHE A 31 5.566 -10.642 8.732 1.00 0.00 C ATOM 486 CG PHE A 31 4.097 -10.734 8.437 1.00 0.00 C ATOM 487 CD1 PHE A 31 3.538 -11.922 7.997 1.00 0.00 C ATOM 488 CD2 PHE A 31 3.273 -9.632 8.600 1.00 0.00 C ATOM 489 CE1 PHE A 31 2.186 -12.011 7.725 1.00 0.00 C ATOM 490 CE2 PHE A 31 1.921 -9.714 8.330 1.00 0.00 C ATOM 491 CZ PHE A 31 1.376 -10.905 7.891 1.00 0.00 C ATOM 0 H PHE A 31 4.720 -9.425 6.718 1.00 0.00 H new ATOM 0 HA PHE A 31 7.355 -9.900 7.800 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.894 -11.573 9.195 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.733 -9.848 9.459 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.167 -12.790 7.865 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.693 -8.698 8.942 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.763 -12.944 7.383 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.290 -8.847 8.462 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.319 -10.971 7.678 1.00 0.00 H new ATOM 501 N ASP A 32 7.569 -11.605 5.748 1.00 0.00 N ATOM 502 CA ASP A 32 7.963 -12.788 4.991 1.00 0.00 C ATOM 503 C ASP A 32 6.765 -13.390 4.263 1.00 0.00 C ATOM 504 O ASP A 32 6.348 -14.510 4.554 1.00 0.00 O ATOM 505 CB ASP A 32 8.587 -13.830 5.920 1.00 0.00 C ATOM 506 CG ASP A 32 9.550 -13.215 6.917 1.00 0.00 C ATOM 507 OD1 ASP A 32 10.184 -12.194 6.576 1.00 0.00 O ATOM 508 OD2 ASP A 32 9.669 -13.754 8.037 1.00 0.00 O ATOM 0 H ASP A 32 7.972 -10.732 5.407 1.00 0.00 H new ATOM 0 HA ASP A 32 8.702 -12.485 4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.796 -14.353 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.113 -14.575 5.324 1.00 0.00 H new ATOM 513 N ASN A 33 6.215 -12.639 3.315 1.00 0.00 N ATOM 514 CA ASN A 33 5.065 -13.098 2.545 1.00 0.00 C ATOM 515 C ASN A 33 4.634 -12.045 1.529 1.00 0.00 C ATOM 516 O ASN A 33 4.155 -12.373 0.443 1.00 0.00 O ATOM 517 CB ASN A 33 3.898 -13.426 3.480 1.00 0.00 C ATOM 518 CG ASN A 33 3.195 -14.714 3.098 1.00 0.00 C ATOM 519 OD1 ASN A 33 2.175 -14.697 2.409 1.00 0.00 O ATOM 520 ND2 ASN A 33 3.740 -15.840 3.544 1.00 0.00 N ATOM 0 H ASN A 33 6.548 -11.709 3.061 1.00 0.00 H new ATOM 0 HA ASN A 33 5.357 -13.999 2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.267 -13.506 4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.181 -12.605 3.463 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.312 -16.738 3.318 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.586 -15.807 4.112 1.00 0.00 H new ATOM 527 N LYS A 34 4.809 -10.777 1.888 1.00 0.00 N ATOM 528 CA LYS A 34 4.442 -9.675 1.007 1.00 0.00 C ATOM 529 C LYS A 34 5.537 -8.613 0.979 1.00 0.00 C ATOM 530 O LYS A 34 5.268 -7.424 1.148 1.00 0.00 O ATOM 531 CB LYS A 34 3.121 -9.049 1.463 1.00 0.00 C ATOM 532 CG LYS A 34 2.056 -10.070 1.818 1.00 0.00 C ATOM 533 CD LYS A 34 1.886 -10.201 3.322 1.00 0.00 C ATOM 534 CE LYS A 34 0.846 -9.225 3.853 1.00 0.00 C ATOM 535 NZ LYS A 34 0.168 -9.747 5.071 1.00 0.00 N ATOM 0 H LYS A 34 5.203 -10.488 2.783 1.00 0.00 H new ATOM 0 HA LYS A 34 4.320 -10.073 -0.000 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.309 -8.416 2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.743 -8.402 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.107 -9.778 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.324 -11.038 1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.589 -11.220 3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.841 -10.020 3.814 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.325 -8.273 4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.103 -9.029 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.446 -9.008 5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.407 -10.576 4.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.882 -10.022 5.775 1.00 0.00 H new ATOM 549 N LYS A 35 6.773 -9.050 0.764 1.00 0.00 N ATOM 550 CA LYS A 35 7.909 -8.138 0.710 1.00 0.00 C ATOM 551 C LYS A 35 7.982 -7.439 -0.644 1.00 0.00 C ATOM 552 O LYS A 35 7.920 -8.084 -1.690 1.00 0.00 O ATOM 553 CB LYS A 35 9.211 -8.896 0.977 1.00 0.00 C ATOM 554 CG LYS A 35 9.872 -8.528 2.294 1.00 0.00 C ATOM 555 CD LYS A 35 10.569 -9.724 2.921 1.00 0.00 C ATOM 556 CE LYS A 35 11.452 -9.305 4.087 1.00 0.00 C ATOM 557 NZ LYS A 35 10.699 -9.275 5.370 1.00 0.00 N ATOM 0 H LYS A 35 7.014 -10.031 0.624 1.00 0.00 H new ATOM 0 HA LYS A 35 7.772 -7.381 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.006 -9.967 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.909 -8.700 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 35 10.595 -7.730 2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.122 -8.140 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.824 -10.441 3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.174 -10.230 2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.290 -9.996 4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.871 -8.319 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.170 -8.628 6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.728 -8.946 5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.672 -10.231 5.779 1.00 0.00 H new ATOM 571 N CYS A 36 8.116 -6.117 -0.615 1.00 0.00 N ATOM 572 CA CYS A 36 8.200 -5.331 -1.840 1.00 0.00 C ATOM 573 C CYS A 36 9.422 -5.730 -2.661 1.00 0.00 C ATOM 574 O CYS A 36 10.511 -5.926 -2.120 1.00 0.00 O ATOM 575 CB CYS A 36 8.257 -3.838 -1.511 1.00 0.00 C ATOM 576 SG CYS A 36 7.838 -2.759 -2.899 1.00 0.00 S ATOM 0 H CYS A 36 8.169 -5.568 0.243 1.00 0.00 H new ATOM 0 HA CYS A 36 7.307 -5.531 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.575 -3.633 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.260 -3.592 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 36 6.566 -2.493 -2.873 1.00 0.00 H new ATOM 582 N THR A 37 9.234 -5.851 -3.972 1.00 0.00 N ATOM 583 CA THR A 37 10.320 -6.230 -4.868 1.00 0.00 C ATOM 584 C THR A 37 10.069 -5.721 -6.282 1.00 0.00 C ATOM 585 O THR A 37 10.317 -6.425 -7.260 1.00 0.00 O ATOM 586 CB THR A 37 10.505 -7.758 -4.910 1.00 0.00 C ATOM 587 OG1 THR A 37 9.230 -8.406 -4.981 1.00 0.00 O ATOM 588 CG2 THR A 37 11.259 -8.246 -3.681 1.00 0.00 C ATOM 0 H THR A 37 8.340 -5.692 -4.437 1.00 0.00 H new ATOM 0 HA THR A 37 11.228 -5.772 -4.476 1.00 0.00 H new ATOM 0 HB THR A 37 11.087 -8.006 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.358 -9.377 -5.009 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.378 -9.328 -3.733 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.241 -7.775 -3.646 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.699 -7.985 -2.783 1.00 0.00 H new ATOM 596 N LYS A 38 9.575 -4.491 -6.384 1.00 0.00 N ATOM 597 CA LYS A 38 9.292 -3.886 -7.680 1.00 0.00 C ATOM 598 C LYS A 38 8.739 -2.474 -7.511 1.00 0.00 C ATOM 599 O LYS A 38 7.752 -2.263 -6.805 1.00 0.00 O ATOM 600 CB LYS A 38 8.295 -4.745 -8.460 1.00 0.00 C ATOM 601 CG LYS A 38 7.743 -4.062 -9.699 1.00 0.00 C ATOM 602 CD LYS A 38 8.853 -3.663 -10.658 1.00 0.00 C ATOM 603 CE LYS A 38 8.585 -4.175 -12.065 1.00 0.00 C ATOM 604 NZ LYS A 38 9.405 -5.377 -12.382 1.00 0.00 N ATOM 0 H LYS A 38 9.363 -3.894 -5.585 1.00 0.00 H new ATOM 0 HA LYS A 38 10.226 -3.828 -8.238 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.782 -5.675 -8.754 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.467 -5.012 -7.803 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.047 -4.731 -10.205 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.178 -3.177 -9.406 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.946 -2.577 -10.676 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.804 -4.059 -10.301 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.528 -4.419 -12.168 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.802 -3.387 -12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.194 -5.696 -13.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.414 -5.138 -12.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.180 -6.138 -11.710 1.00 0.00 H new ATOM 618 N ASP A 39 9.380 -1.511 -8.164 1.00 0.00 N ATOM 619 CA ASP A 39 8.950 -0.118 -8.088 1.00 0.00 C ATOM 620 C ASP A 39 7.459 0.006 -8.383 1.00 0.00 C ATOM 621 O ASP A 39 6.991 -0.393 -9.447 1.00 0.00 O ATOM 622 CB ASP A 39 9.751 0.739 -9.070 1.00 0.00 C ATOM 623 CG ASP A 39 10.015 0.023 -10.380 1.00 0.00 C ATOM 624 OD1 ASP A 39 9.064 -0.132 -11.174 1.00 0.00 O ATOM 625 OD2 ASP A 39 11.174 -0.381 -10.612 1.00 0.00 O ATOM 0 H ASP A 39 10.199 -1.668 -8.752 1.00 0.00 H new ATOM 0 HA ASP A 39 9.132 0.239 -7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.209 1.664 -9.267 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.701 1.018 -8.614 1.00 0.00 H new ATOM 630 N ASN A 40 6.718 0.564 -7.430 1.00 0.00 N ATOM 631 CA ASN A 40 5.278 0.740 -7.587 1.00 0.00 C ATOM 632 C ASN A 40 4.582 -0.606 -7.761 1.00 0.00 C ATOM 633 O ASN A 40 3.967 -0.868 -8.795 1.00 0.00 O ATOM 634 CB ASN A 40 4.982 1.641 -8.786 1.00 0.00 C ATOM 635 CG ASN A 40 4.956 3.111 -8.414 1.00 0.00 C ATOM 636 OD1 ASN A 40 4.049 3.846 -8.804 1.00 0.00 O ATOM 637 ND2 ASN A 40 5.954 3.546 -7.653 1.00 0.00 N ATOM 0 H ASN A 40 7.090 0.901 -6.542 1.00 0.00 H new ATOM 0 HA ASN A 40 4.893 1.213 -6.683 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.737 1.477 -9.555 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.021 1.362 -9.218 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.989 4.525 -7.369 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.685 2.901 -7.353 1.00 0.00 H new ATOM 644 N ASN A 41 4.681 -1.455 -6.745 1.00 0.00 N ATOM 645 CA ASN A 41 4.061 -2.774 -6.786 1.00 0.00 C ATOM 646 C ASN A 41 2.541 -2.663 -6.702 1.00 0.00 C ATOM 647 O ASN A 41 1.975 -1.589 -6.899 1.00 0.00 O ATOM 648 CB ASN A 41 4.584 -3.643 -5.641 1.00 0.00 C ATOM 649 CG ASN A 41 5.029 -5.015 -6.112 1.00 0.00 C ATOM 650 OD1 ASN A 41 4.292 -5.713 -6.808 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.239 -5.407 -5.730 1.00 0.00 N ATOM 0 H ASN A 41 5.185 -1.253 -5.882 1.00 0.00 H new ATOM 0 HA ASN A 41 4.322 -3.241 -7.736 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.421 -3.138 -5.159 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.804 -3.756 -4.888 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.592 -6.321 -6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.815 -4.794 -5.153 1.00 0.00 H new ATOM 658 N LYS A 42 1.887 -3.781 -6.408 1.00 0.00 N ATOM 659 CA LYS A 42 0.434 -3.812 -6.296 1.00 0.00 C ATOM 660 C LYS A 42 0.004 -3.931 -4.838 1.00 0.00 C ATOM 661 O LYS A 42 0.186 -4.975 -4.209 1.00 0.00 O ATOM 662 CB LYS A 42 -0.136 -4.980 -7.104 1.00 0.00 C ATOM 663 CG LYS A 42 -1.316 -4.595 -7.980 1.00 0.00 C ATOM 664 CD LYS A 42 -1.315 -5.368 -9.288 1.00 0.00 C ATOM 665 CE LYS A 42 -1.745 -6.812 -9.083 1.00 0.00 C ATOM 666 NZ LYS A 42 -1.675 -7.596 -10.346 1.00 0.00 N ATOM 0 H LYS A 42 2.341 -4.679 -6.243 1.00 0.00 H new ATOM 0 HA LYS A 42 0.043 -2.877 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.652 -5.395 -7.732 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.445 -5.769 -6.418 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.246 -4.786 -7.444 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.282 -3.526 -8.188 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.986 -4.885 -9.998 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.317 -5.343 -9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.108 -7.277 -8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.764 -6.836 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.976 -8.575 -10.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.302 -7.167 -11.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.698 -7.595 -10.702 1.00 0.00 H new ATOM 680 N CYS A 43 -0.570 -2.857 -4.306 1.00 0.00 N ATOM 681 CA CYS A 43 -1.027 -2.842 -2.920 1.00 0.00 C ATOM 682 C CYS A 43 -2.550 -2.876 -2.850 1.00 0.00 C ATOM 683 O CYS A 43 -3.228 -2.973 -3.874 1.00 0.00 O ATOM 684 CB CYS A 43 -0.499 -1.600 -2.201 1.00 0.00 C ATOM 685 SG CYS A 43 1.030 -1.876 -1.277 1.00 0.00 S ATOM 0 H CYS A 43 -0.730 -1.986 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.639 -3.732 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.330 -0.813 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.265 -1.237 -1.515 1.00 0.00 H new ATOM 0 HG CYS A 43 2.033 -1.926 -2.103 1.00 0.00 H new ATOM 691 N THR A 44 -3.083 -2.797 -1.635 1.00 0.00 N ATOM 692 CA THR A 44 -4.527 -2.822 -1.431 1.00 0.00 C ATOM 693 C THR A 44 -4.904 -2.185 -0.099 1.00 0.00 C ATOM 694 O THR A 44 -4.194 -2.334 0.895 1.00 0.00 O ATOM 695 CB THR A 44 -5.075 -4.261 -1.472 1.00 0.00 C ATOM 696 OG1 THR A 44 -3.992 -5.198 -1.480 1.00 0.00 O ATOM 697 CG2 THR A 44 -5.944 -4.473 -2.703 1.00 0.00 C ATOM 0 H THR A 44 -2.537 -2.715 -0.777 1.00 0.00 H new ATOM 0 HA THR A 44 -4.972 -2.248 -2.244 1.00 0.00 H new ATOM 0 HB THR A 44 -5.685 -4.420 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.317 -4.923 -0.825 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.320 -5.496 -2.711 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.783 -3.778 -2.680 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.352 -4.297 -3.601 1.00 0.00 H new ATOM 705 N VAL A 45 -6.028 -1.474 -0.085 1.00 0.00 N ATOM 706 CA VAL A 45 -6.501 -0.815 1.127 1.00 0.00 C ATOM 707 C VAL A 45 -8.025 -0.775 1.171 1.00 0.00 C ATOM 708 O VAL A 45 -8.657 -0.011 0.442 1.00 0.00 O ATOM 709 CB VAL A 45 -5.957 0.622 1.233 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.574 1.339 2.423 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.440 0.612 1.333 1.00 0.00 C ATOM 0 H VAL A 45 -6.628 -1.340 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.131 -1.398 1.970 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.234 1.164 0.329 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.178 2.353 2.482 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.657 1.379 2.303 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.330 0.800 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.073 1.636 1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.137 0.053 2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.020 0.140 0.445 1.00 0.00 H new ATOM 721 N ASP A 46 -8.607 -1.604 2.031 1.00 0.00 N ATOM 722 CA ASP A 46 -10.057 -1.662 2.173 1.00 0.00 C ATOM 723 C ASP A 46 -10.565 -0.519 3.045 1.00 0.00 C ATOM 724 O ASP A 46 -9.899 -0.105 3.995 1.00 0.00 O ATOM 725 CB ASP A 46 -10.478 -3.004 2.773 1.00 0.00 C ATOM 726 CG ASP A 46 -11.866 -3.427 2.330 1.00 0.00 C ATOM 727 OD1 ASP A 46 -12.783 -2.580 2.361 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.033 -4.605 1.950 1.00 0.00 O ATOM 0 H ASP A 46 -8.097 -2.244 2.640 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.498 -1.561 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.758 -3.770 2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.452 -2.937 3.861 1.00 0.00 H new ATOM 733 N THR A 47 -11.748 -0.011 2.717 1.00 0.00 N ATOM 734 CA THR A 47 -12.345 1.087 3.469 1.00 0.00 C ATOM 735 C THR A 47 -13.222 0.564 4.601 1.00 0.00 C ATOM 736 O THR A 47 -13.514 1.285 5.555 1.00 0.00 O ATOM 737 CB THR A 47 -13.190 1.998 2.558 1.00 0.00 C ATOM 738 OG1 THR A 47 -14.414 1.342 2.211 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.425 2.358 1.294 1.00 0.00 C ATOM 0 H THR A 47 -12.313 -0.342 1.935 1.00 0.00 H new ATOM 0 HA THR A 47 -11.523 1.667 3.888 1.00 0.00 H new ATOM 0 HB THR A 47 -13.412 2.916 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.947 1.928 1.633 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.042 3.002 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.508 2.883 1.561 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.177 1.448 0.747 1.00 0.00 H new ATOM 747 N TYR A 48 -13.638 -0.692 4.489 1.00 0.00 N ATOM 748 CA TYR A 48 -14.484 -1.311 5.504 1.00 0.00 C ATOM 749 C TYR A 48 -13.878 -1.143 6.894 1.00 0.00 C ATOM 750 O TYR A 48 -14.563 -0.752 7.838 1.00 0.00 O ATOM 751 CB TYR A 48 -14.680 -2.797 5.196 1.00 0.00 C ATOM 752 CG TYR A 48 -15.674 -3.477 6.111 1.00 0.00 C ATOM 753 CD1 TYR A 48 -15.320 -3.841 7.404 1.00 0.00 C ATOM 754 CD2 TYR A 48 -16.965 -3.755 5.682 1.00 0.00 C ATOM 755 CE1 TYR A 48 -16.224 -4.465 8.244 1.00 0.00 C ATOM 756 CE2 TYR A 48 -17.877 -4.376 6.514 1.00 0.00 C ATOM 757 CZ TYR A 48 -17.502 -4.729 7.794 1.00 0.00 C ATOM 758 OH TYR A 48 -18.405 -5.348 8.625 1.00 0.00 O ATOM 0 H TYR A 48 -13.404 -1.302 3.706 1.00 0.00 H new ATOM 0 HA TYR A 48 -15.453 -0.812 5.488 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -15.015 -2.905 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.719 -3.306 5.274 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -14.322 -3.633 7.759 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -17.262 -3.481 4.680 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -15.932 -4.744 9.246 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -18.877 -4.584 6.164 1.00 0.00 H new ATOM 0 HH TYR A 48 -19.258 -5.460 8.156 1.00 0.00 H new ATOM 768 N ASN A 49 -12.589 -1.441 7.010 1.00 0.00 N ATOM 769 CA ASN A 49 -11.889 -1.323 8.284 1.00 0.00 C ATOM 770 C ASN A 49 -10.393 -1.114 8.067 1.00 0.00 C ATOM 771 O ASN A 49 -9.567 -1.667 8.791 1.00 0.00 O ATOM 772 CB ASN A 49 -12.121 -2.574 9.135 1.00 0.00 C ATOM 773 CG ASN A 49 -11.761 -3.850 8.398 1.00 0.00 C ATOM 774 OD1 ASN A 49 -11.225 -3.810 7.291 1.00 0.00 O ATOM 775 ND2 ASN A 49 -12.055 -4.990 9.011 1.00 0.00 N ATOM 0 H ASN A 49 -12.007 -1.766 6.238 1.00 0.00 H new ATOM 0 HA ASN A 49 -12.287 -0.454 8.809 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.528 -2.505 10.047 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -13.167 -2.615 9.438 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -11.836 -5.880 8.564 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.500 -4.976 9.929 1.00 0.00 H new ATOM 782 N ASN A 50 -10.054 -0.310 7.065 1.00 0.00 N ATOM 783 CA ASN A 50 -8.658 -0.026 6.751 1.00 0.00 C ATOM 784 C ASN A 50 -7.858 -1.318 6.616 1.00 0.00 C ATOM 785 O ASN A 50 -6.890 -1.539 7.344 1.00 0.00 O ATOM 786 CB ASN A 50 -8.040 0.859 7.835 1.00 0.00 C ATOM 787 CG ASN A 50 -8.277 2.335 7.580 1.00 0.00 C ATOM 788 OD1 ASN A 50 -9.372 2.849 7.813 1.00 0.00 O ATOM 789 ND2 ASN A 50 -7.250 3.025 7.098 1.00 0.00 N ATOM 0 H ASN A 50 -10.726 0.157 6.456 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.625 0.502 5.798 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -8.459 0.588 8.804 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -6.968 0.670 7.888 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -7.350 4.022 6.906 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -6.361 2.558 6.920 1.00 0.00 H new ATOM 796 N ALA A 51 -8.269 -2.168 5.681 1.00 0.00 N ATOM 797 CA ALA A 51 -7.588 -3.436 5.449 1.00 0.00 C ATOM 798 C ALA A 51 -6.403 -3.259 4.508 1.00 0.00 C ATOM 799 O ALA A 51 -6.547 -3.342 3.288 1.00 0.00 O ATOM 800 CB ALA A 51 -8.562 -4.462 4.888 1.00 0.00 C ATOM 0 H ALA A 51 -9.070 -2.002 5.072 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.207 -3.796 6.405 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.041 -5.404 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.374 -4.619 5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.970 -4.099 3.945 1.00 0.00 H new ATOM 806 N VAL A 52 -5.228 -3.015 5.082 1.00 0.00 N ATOM 807 CA VAL A 52 -4.017 -2.826 4.293 1.00 0.00 C ATOM 808 C VAL A 52 -3.419 -4.165 3.875 1.00 0.00 C ATOM 809 O VAL A 52 -3.352 -5.102 4.671 1.00 0.00 O ATOM 810 CB VAL A 52 -2.957 -2.026 5.075 1.00 0.00 C ATOM 811 CG1 VAL A 52 -1.798 -1.644 4.166 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.583 -0.788 5.703 1.00 0.00 C ATOM 0 H VAL A 52 -5.090 -2.944 6.090 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.303 -2.265 3.403 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.567 -2.656 5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.060 -1.080 4.736 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.336 -2.547 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.167 -1.031 3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.822 -0.234 6.252 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.000 -0.154 4.920 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.376 -1.089 6.387 1.00 0.00 H new ATOM 822 N ASP A 53 -2.985 -4.248 2.623 1.00 0.00 N ATOM 823 CA ASP A 53 -2.391 -5.473 2.099 1.00 0.00 C ATOM 824 C ASP A 53 -1.368 -5.157 1.012 1.00 0.00 C ATOM 825 O ASP A 53 -1.678 -4.483 0.029 1.00 0.00 O ATOM 826 CB ASP A 53 -3.477 -6.393 1.541 1.00 0.00 C ATOM 827 CG ASP A 53 -4.079 -7.290 2.605 1.00 0.00 C ATOM 828 OD1 ASP A 53 -3.332 -8.107 3.185 1.00 0.00 O ATOM 829 OD2 ASP A 53 -5.296 -7.174 2.860 1.00 0.00 O ATOM 0 H ASP A 53 -3.033 -3.482 1.951 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.881 -5.980 2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.265 -5.789 1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.055 -7.009 0.747 1.00 0.00 H new ATOM 834 N CYS A 54 -0.147 -5.648 1.197 1.00 0.00 N ATOM 835 CA CYS A 54 0.924 -5.417 0.234 1.00 0.00 C ATOM 836 C CYS A 54 0.894 -6.466 -0.873 1.00 0.00 C ATOM 837 O CYS A 54 0.208 -7.482 -0.761 1.00 0.00 O ATOM 838 CB CYS A 54 2.283 -5.437 0.936 1.00 0.00 C ATOM 839 SG CYS A 54 3.525 -4.369 0.171 1.00 0.00 S ATOM 0 H CYS A 54 0.126 -6.208 2.005 1.00 0.00 H new ATOM 0 HA CYS A 54 0.770 -4.436 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.148 -5.133 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.658 -6.460 0.949 1.00 0.00 H new ATOM 0 HG CYS A 54 4.621 -5.042 -0.015 1.00 0.00 H new ATOM 845 N ASP A 55 1.642 -6.211 -1.942 1.00 0.00 N ATOM 846 CA ASP A 55 1.702 -7.133 -3.070 1.00 0.00 C ATOM 847 C ASP A 55 2.211 -8.502 -2.628 1.00 0.00 C ATOM 848 O ASP A 55 1.425 -9.420 -2.391 1.00 0.00 O ATOM 849 CB ASP A 55 2.604 -6.570 -4.169 1.00 0.00 C ATOM 850 CG ASP A 55 3.953 -7.260 -4.220 1.00 0.00 C ATOM 851 OD1 ASP A 55 4.830 -6.908 -3.403 1.00 0.00 O ATOM 852 OD2 ASP A 55 4.133 -8.150 -5.077 1.00 0.00 O ATOM 0 H ASP A 55 2.215 -5.374 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 55 0.693 -7.251 -3.464 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.107 -6.677 -5.133 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.751 -5.503 -4.003 1.00 0.00 H new TER 857 ASP A 55