USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 419 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 6 LYS NZ :NH3+ 159:sc= -0.0604 (180deg=0) USER MOD Set 1.2: A 40 ASN : amide:sc= -1.94! K(o=-2!,f=-0.021) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.68 K(o=-2.7,f=-9.9!) USER MOD Set 2.2: A 50 ASN : amide:sc= -1.05! C(o=-2.7!,f=-2.8!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= -0.329 (180deg=-1.51) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00197 USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= 0.213 (180deg=0.0483) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.463 K(o=-0.46,f=-3.2!) 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 18 ASN : amide:sc= -3.85! C(o=-3.8!,f=-3.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= -0.0103 (180deg=-0.316) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.35 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -2.39! K(o=-2.4!,f=-1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0911 K(o=-0.091,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.208 1.483 0.668 1.00 44.20 N ATOM 2 CA ALA A 1 4.502 1.314 0.018 1.00 50.01 C ATOM 3 C ALA A 1 4.781 -0.156 -0.275 1.00 71.23 C ATOM 4 O ALA A 1 5.459 -0.836 0.495 1.00 21.12 O ATOM 5 CB ALA A 1 5.608 1.901 0.882 1.00 31.15 C ATOM 0 H1 ALA A 1 3.043 2.492 0.856 1.00 44.20 H new ATOM 0 H2 ALA A 1 2.457 1.120 0.047 1.00 44.20 H new ATOM 0 H3 ALA A 1 3.199 0.958 1.566 1.00 44.20 H new ATOM 0 HA ALA A 1 4.476 1.848 -0.932 1.00 50.01 H new ATOM 0 HB1 ALA A 1 6.568 1.768 0.384 1.00 31.15 H new ATOM 0 HB2 ALA A 1 5.424 2.964 1.036 1.00 31.15 H new ATOM 0 HB3 ALA A 1 5.625 1.392 1.846 1.00 31.15 H new ATOM 11 N LYS A 2 4.253 -0.642 -1.394 1.00 20.13 N ATOM 12 CA LYS A 2 4.445 -2.032 -1.790 1.00 21.10 C ATOM 13 C LYS A 2 5.137 -2.120 -3.147 1.00 30.45 C ATOM 14 O LYS A 2 5.740 -1.153 -3.611 1.00 11.52 O ATOM 15 CB LYS A 2 3.100 -2.759 -1.843 1.00 74.35 C ATOM 16 CG LYS A 2 2.223 -2.507 -0.629 1.00 24.33 C ATOM 17 CD LYS A 2 0.982 -1.710 -0.992 1.00 42.41 C ATOM 18 CE LYS A 2 -0.137 -2.614 -1.484 1.00 35.13 C ATOM 19 NZ LYS A 2 0.151 -3.170 -2.835 1.00 2.12 N ATOM 0 H LYS A 2 3.689 -0.093 -2.043 1.00 20.13 H new ATOM 0 HA LYS A 2 5.081 -2.512 -1.046 1.00 21.10 H new ATOM 0 HB2 LYS A 2 2.563 -2.447 -2.739 1.00 74.35 H new ATOM 0 HB3 LYS A 2 3.279 -3.830 -1.935 1.00 74.35 H new ATOM 0 HG2 LYS A 2 1.929 -3.459 -0.188 1.00 24.33 H new ATOM 0 HG3 LYS A 2 2.794 -1.968 0.127 1.00 24.33 H new ATOM 0 HD2 LYS A 2 0.642 -1.149 -0.122 1.00 42.41 H new ATOM 0 HD3 LYS A 2 1.229 -0.982 -1.765 1.00 42.41 H new ATOM 0 HE2 LYS A 2 -0.280 -3.432 -0.778 1.00 35.13 H new ATOM 0 HE3 LYS A 2 -1.071 -2.052 -1.514 1.00 35.13 H new ATOM 0 HZ1 LYS A 2 -0.741 -3.441 -3.296 1.00 2.12 H new ATOM 0 HZ2 LYS A 2 0.634 -2.451 -3.411 1.00 2.12 H new ATOM 0 HZ3 LYS A 2 0.761 -4.007 -2.743 1.00 2.12 H new ATOM 33 N TYR A 3 5.045 -3.286 -3.778 1.00 12.44 N ATOM 34 CA TYR A 3 5.663 -3.500 -5.081 1.00 32.03 C ATOM 35 C TYR A 3 4.605 -3.599 -6.176 1.00 30.34 C ATOM 36 O TYR A 3 3.434 -3.866 -5.903 1.00 10.21 O ATOM 37 CB TYR A 3 6.514 -4.771 -5.062 1.00 1.31 C ATOM 38 CG TYR A 3 7.988 -4.515 -5.279 1.00 64.14 C ATOM 39 CD1 TYR A 3 8.472 -4.145 -6.528 1.00 43.32 C ATOM 40 CD2 TYR A 3 8.897 -4.645 -4.237 1.00 5.32 C ATOM 41 CE1 TYR A 3 9.819 -3.911 -6.732 1.00 15.21 C ATOM 42 CE2 TYR A 3 10.245 -4.411 -4.431 1.00 61.40 C ATOM 43 CZ TYR A 3 10.701 -4.045 -5.680 1.00 52.12 C ATOM 44 OH TYR A 3 12.043 -3.813 -5.878 1.00 53.11 O ATOM 0 H TYR A 3 4.549 -4.097 -3.408 1.00 12.44 H new ATOM 0 HA TYR A 3 6.304 -2.645 -5.296 1.00 32.03 H new ATOM 0 HB2 TYR A 3 6.378 -5.275 -4.105 1.00 1.31 H new ATOM 0 HB3 TYR A 3 6.154 -5.451 -5.834 1.00 1.31 H new ATOM 0 HD1 TYR A 3 7.784 -4.038 -7.354 1.00 43.32 H new ATOM 0 HD2 TYR A 3 8.544 -4.934 -3.258 1.00 5.32 H new ATOM 0 HE1 TYR A 3 10.179 -3.625 -7.709 1.00 15.21 H new ATOM 0 HE2 TYR A 3 10.938 -4.514 -3.609 1.00 61.40 H new ATOM 0 HH TYR A 3 12.526 -3.950 -5.036 1.00 53.11 H new ATOM 54 N THR A 4 5.026 -3.383 -7.418 1.00 24.21 N ATOM 55 CA THR A 4 4.117 -3.447 -8.555 1.00 64.33 C ATOM 56 C THR A 4 4.217 -4.794 -9.263 1.00 53.43 C ATOM 57 O THR A 4 5.264 -5.146 -9.804 1.00 50.35 O ATOM 58 CB THR A 4 4.406 -2.324 -9.569 1.00 63.33 C ATOM 59 OG1 THR A 4 4.433 -1.057 -8.903 1.00 23.34 O ATOM 60 CG2 THR A 4 3.354 -2.303 -10.668 1.00 11.15 C ATOM 0 H THR A 4 5.991 -3.162 -7.662 1.00 24.21 H new ATOM 0 HA THR A 4 3.108 -3.320 -8.161 1.00 64.33 H new ATOM 0 HB THR A 4 5.378 -2.516 -10.023 1.00 63.33 H new ATOM 0 HG1 THR A 4 4.619 -0.349 -9.554 1.00 23.34 H new ATOM 0 HG21 THR A 4 3.579 -1.502 -11.372 1.00 11.15 H new ATOM 0 HG22 THR A 4 3.357 -3.258 -11.193 1.00 11.15 H new ATOM 0 HG23 THR A 4 2.371 -2.134 -10.228 1.00 11.15 H new ATOM 68 N GLY A 5 3.119 -5.543 -9.256 1.00 74.43 N ATOM 69 CA GLY A 5 3.104 -6.843 -9.902 1.00 34.01 C ATOM 70 C GLY A 5 1.947 -6.996 -10.870 1.00 22.32 C ATOM 71 O GLY A 5 1.058 -6.146 -10.927 1.00 65.12 O ATOM 0 H GLY A 5 2.240 -5.273 -8.815 1.00 74.43 H new ATOM 0 HA2 GLY A 5 4.043 -6.991 -10.436 1.00 34.01 H new ATOM 0 HA3 GLY A 5 3.044 -7.622 -9.142 1.00 34.01 H new ATOM 75 N LYS A 6 1.958 -8.083 -11.635 1.00 10.33 N ATOM 76 CA LYS A 6 0.903 -8.346 -12.606 1.00 52.41 C ATOM 77 C LYS A 6 0.570 -9.833 -12.658 1.00 71.34 C ATOM 78 O LYS A 6 1.462 -10.676 -12.757 1.00 31.42 O ATOM 79 CB LYS A 6 1.325 -7.858 -13.994 1.00 4.44 C ATOM 80 CG LYS A 6 2.794 -7.483 -14.085 1.00 45.21 C ATOM 81 CD LYS A 6 3.045 -6.077 -13.566 1.00 13.20 C ATOM 82 CE LYS A 6 3.792 -5.231 -14.585 1.00 50.15 C ATOM 83 NZ LYS A 6 2.869 -4.615 -15.578 1.00 52.42 N ATOM 0 H LYS A 6 2.687 -8.796 -11.601 1.00 10.33 H new ATOM 0 HA LYS A 6 0.012 -7.803 -12.292 1.00 52.41 H new ATOM 0 HB2 LYS A 6 1.112 -8.638 -14.725 1.00 4.44 H new ATOM 0 HB3 LYS A 6 0.720 -6.993 -14.265 1.00 4.44 H new ATOM 0 HG2 LYS A 6 3.388 -8.195 -13.512 1.00 45.21 H new ATOM 0 HG3 LYS A 6 3.125 -7.554 -15.121 1.00 45.21 H new ATOM 0 HD2 LYS A 6 2.094 -5.602 -13.325 1.00 13.20 H new ATOM 0 HD3 LYS A 6 3.620 -6.127 -12.641 1.00 13.20 H new ATOM 0 HE2 LYS A 6 4.346 -4.447 -14.069 1.00 50.15 H new ATOM 0 HE3 LYS A 6 4.524 -5.850 -15.104 1.00 50.15 H new ATOM 0 HZ1 LYS A 6 3.331 -3.793 -16.018 1.00 52.42 H new ATOM 0 HZ2 LYS A 6 2.632 -5.313 -16.312 1.00 52.42 H new ATOM 0 HZ3 LYS A 6 1.999 -4.308 -15.099 1.00 52.42 H new ATOM 97 N CYS A 7 -0.719 -10.149 -12.594 1.00 32.15 N ATOM 98 CA CYS A 7 -1.171 -11.535 -12.635 1.00 4.34 C ATOM 99 C CYS A 7 -2.070 -11.778 -13.843 1.00 64.33 C ATOM 100 O CYS A 7 -2.865 -10.918 -14.224 1.00 20.43 O ATOM 101 CB CYS A 7 -1.920 -11.887 -11.348 1.00 72.12 C ATOM 102 SG CYS A 7 -3.537 -12.680 -11.623 1.00 52.34 S ATOM 0 H CYS A 7 -1.470 -9.463 -12.513 1.00 32.15 H new ATOM 0 HA CYS A 7 -0.293 -12.175 -12.723 1.00 4.34 H new ATOM 0 HB2 CYS A 7 -1.298 -12.552 -10.749 1.00 72.12 H new ATOM 0 HB3 CYS A 7 -2.068 -10.978 -10.766 1.00 72.12 H new ATOM 107 N THR A 8 -1.938 -12.957 -14.444 1.00 30.12 N ATOM 108 CA THR A 8 -2.737 -13.315 -15.609 1.00 43.53 C ATOM 109 C THR A 8 -3.837 -14.302 -15.240 1.00 33.32 C ATOM 110 O THR A 8 -3.564 -15.398 -14.749 1.00 2.45 O ATOM 111 CB THR A 8 -1.865 -13.927 -16.721 1.00 63.44 C ATOM 112 OG1 THR A 8 -2.688 -14.339 -17.818 1.00 62.15 O ATOM 113 CG2 THR A 8 -1.077 -15.118 -16.197 1.00 30.51 C ATOM 0 H THR A 8 -1.285 -13.680 -14.143 1.00 30.12 H new ATOM 0 HA THR A 8 -3.189 -12.394 -15.977 1.00 43.53 H new ATOM 0 HB THR A 8 -1.161 -13.167 -17.060 1.00 63.44 H new ATOM 0 HG1 THR A 8 -2.126 -14.726 -18.522 1.00 62.15 H new ATOM 0 HG21 THR A 8 -0.469 -15.534 -17.000 1.00 30.51 H new ATOM 0 HG22 THR A 8 -0.430 -14.796 -15.381 1.00 30.51 H new ATOM 0 HG23 THR A 8 -1.767 -15.879 -15.833 1.00 30.51 H new ATOM 121 N LYS A 9 -5.084 -13.909 -15.479 1.00 63.14 N ATOM 122 CA LYS A 9 -6.227 -14.760 -15.174 1.00 32.42 C ATOM 123 C LYS A 9 -6.098 -16.114 -15.865 1.00 21.00 C ATOM 124 O LYS A 9 -6.715 -17.095 -15.450 1.00 53.12 O ATOM 125 CB LYS A 9 -7.527 -14.078 -15.605 1.00 52.31 C ATOM 126 CG LYS A 9 -8.490 -13.824 -14.458 1.00 53.25 C ATOM 127 CD LYS A 9 -9.850 -14.448 -14.724 1.00 11.13 C ATOM 128 CE LYS A 9 -9.933 -15.861 -14.166 1.00 52.33 C ATOM 129 NZ LYS A 9 -9.852 -16.887 -15.242 1.00 65.11 N ATOM 0 H LYS A 9 -5.328 -13.005 -15.884 1.00 63.14 H new ATOM 0 HA LYS A 9 -6.249 -14.922 -14.096 1.00 32.42 H new ATOM 0 HB2 LYS A 9 -7.288 -13.129 -16.084 1.00 52.31 H new ATOM 0 HB3 LYS A 9 -8.022 -14.697 -16.353 1.00 52.31 H new ATOM 0 HG2 LYS A 9 -8.075 -14.232 -13.536 1.00 53.25 H new ATOM 0 HG3 LYS A 9 -8.604 -12.750 -14.308 1.00 53.25 H new ATOM 0 HD2 LYS A 9 -10.629 -13.832 -14.274 1.00 11.13 H new ATOM 0 HD3 LYS A 9 -10.039 -14.468 -15.797 1.00 11.13 H new ATOM 0 HE2 LYS A 9 -9.124 -16.018 -13.453 1.00 52.33 H new ATOM 0 HE3 LYS A 9 -10.868 -15.981 -13.619 1.00 52.33 H new ATOM 0 HZ1 LYS A 9 -10.257 -17.782 -14.900 1.00 65.11 H new ATOM 0 HZ2 LYS A 9 -10.386 -16.561 -16.073 1.00 65.11 H new ATOM 0 HZ3 LYS A 9 -8.857 -17.036 -15.506 1.00 65.11 H new ATOM 143 N SER A 10 -5.291 -16.160 -16.920 1.00 23.00 N ATOM 144 CA SER A 10 -5.082 -17.393 -17.670 1.00 33.11 C ATOM 145 C SER A 10 -4.421 -18.455 -16.797 1.00 2.15 C ATOM 146 O SER A 10 -4.812 -19.622 -16.813 1.00 71.25 O ATOM 147 CB SER A 10 -4.221 -17.124 -18.906 1.00 34.24 C ATOM 148 OG SER A 10 -4.708 -17.836 -20.031 1.00 5.24 O ATOM 0 H SER A 10 -4.771 -15.357 -17.275 1.00 23.00 H new ATOM 0 HA SER A 10 -6.056 -17.764 -17.989 1.00 33.11 H new ATOM 0 HB2 SER A 10 -4.214 -16.056 -19.123 1.00 34.24 H new ATOM 0 HB3 SER A 10 -3.190 -17.415 -18.705 1.00 34.24 H new ATOM 0 HG SER A 10 -4.142 -17.646 -20.808 1.00 5.24 H new ATOM 154 N LYS A 11 -3.415 -18.041 -16.033 1.00 70.31 N ATOM 155 CA LYS A 11 -2.698 -18.954 -15.151 1.00 21.21 C ATOM 156 C LYS A 11 -3.077 -18.712 -13.693 1.00 62.23 C ATOM 157 O LYS A 11 -2.624 -19.425 -12.798 1.00 52.43 O ATOM 158 CB LYS A 11 -1.187 -18.788 -15.330 1.00 72.25 C ATOM 159 CG LYS A 11 -0.682 -19.249 -16.687 1.00 24.04 C ATOM 160 CD LYS A 11 0.835 -19.205 -16.760 1.00 64.45 C ATOM 161 CE LYS A 11 1.323 -19.198 -18.201 1.00 43.21 C ATOM 162 NZ LYS A 11 2.797 -19.004 -18.286 1.00 43.55 N ATOM 0 H LYS A 11 -3.078 -17.079 -16.007 1.00 70.31 H new ATOM 0 HA LYS A 11 -2.980 -19.973 -15.417 1.00 21.21 H new ATOM 0 HB2 LYS A 11 -0.926 -17.739 -15.192 1.00 72.25 H new ATOM 0 HB3 LYS A 11 -0.673 -19.350 -14.550 1.00 72.25 H new ATOM 0 HG2 LYS A 11 -1.027 -20.265 -16.879 1.00 24.04 H new ATOM 0 HG3 LYS A 11 -1.104 -18.616 -17.468 1.00 24.04 H new ATOM 0 HD2 LYS A 11 1.200 -18.315 -16.247 1.00 64.45 H new ATOM 0 HD3 LYS A 11 1.251 -20.067 -16.238 1.00 64.45 H new ATOM 0 HE2 LYS A 11 1.052 -20.138 -18.681 1.00 43.21 H new ATOM 0 HE3 LYS A 11 0.820 -18.403 -18.751 1.00 43.21 H new ATOM 0 HZ1 LYS A 11 3.090 -19.005 -19.284 1.00 43.55 H new ATOM 0 HZ2 LYS A 11 3.053 -18.095 -17.851 1.00 43.55 H new ATOM 0 HZ3 LYS A 11 3.278 -19.776 -17.783 1.00 43.55 H new ATOM 176 N ASN A 12 -3.911 -17.703 -13.463 1.00 61.40 N ATOM 177 CA ASN A 12 -4.351 -17.369 -12.114 1.00 13.54 C ATOM 178 C ASN A 12 -3.159 -17.223 -11.173 1.00 12.52 C ATOM 179 O ASN A 12 -3.193 -17.691 -10.035 1.00 52.25 O ATOM 180 CB ASN A 12 -5.304 -18.442 -11.585 1.00 32.34 C ATOM 181 CG ASN A 12 -6.580 -17.853 -11.015 1.00 30.14 C ATOM 182 OD1 ASN A 12 -7.134 -16.899 -11.560 1.00 40.41 O ATOM 183 ND2 ASN A 12 -7.052 -18.421 -9.911 1.00 12.01 N ATOM 0 H ASN A 12 -4.295 -17.103 -14.193 1.00 61.40 H new ATOM 0 HA ASN A 12 -4.877 -16.415 -12.157 1.00 13.54 H new ATOM 0 HB2 ASN A 12 -5.554 -19.131 -12.391 1.00 32.34 H new ATOM 0 HB3 ASN A 12 -4.799 -19.024 -10.814 1.00 32.34 H new ATOM 0 HD21 ASN A 12 -7.907 -18.068 -9.481 1.00 12.01 H new ATOM 0 HD22 ASN A 12 -6.560 -19.210 -9.493 1.00 12.01 H new ATOM 190 N GLU A 13 -2.107 -16.569 -11.656 1.00 71.34 N ATOM 191 CA GLU A 13 -0.905 -16.362 -10.858 1.00 65.02 C ATOM 192 C GLU A 13 -0.321 -14.974 -11.105 1.00 5.15 C ATOM 193 O GLU A 13 -0.605 -14.340 -12.121 1.00 43.31 O ATOM 194 CB GLU A 13 0.140 -17.432 -11.182 1.00 43.24 C ATOM 195 CG GLU A 13 0.711 -17.319 -12.586 1.00 25.11 C ATOM 196 CD GLU A 13 1.868 -18.271 -12.823 1.00 74.24 C ATOM 197 OE1 GLU A 13 1.879 -19.356 -12.204 1.00 53.13 O ATOM 198 OE2 GLU A 13 2.761 -17.932 -13.627 1.00 74.15 O ATOM 0 H GLU A 13 -2.063 -16.174 -12.595 1.00 71.34 H new ATOM 0 HA GLU A 13 -1.180 -16.440 -9.806 1.00 65.02 H new ATOM 0 HB2 GLU A 13 0.954 -17.363 -10.461 1.00 43.24 H new ATOM 0 HB3 GLU A 13 -0.311 -18.417 -11.060 1.00 43.24 H new ATOM 0 HG2 GLU A 13 -0.076 -17.522 -13.312 1.00 25.11 H new ATOM 0 HG3 GLU A 13 1.046 -16.296 -12.757 1.00 25.11 H new ATOM 205 N CYS A 14 0.497 -14.508 -10.167 1.00 0.54 N ATOM 206 CA CYS A 14 1.121 -13.195 -10.279 1.00 42.23 C ATOM 207 C CYS A 14 2.642 -13.309 -10.222 1.00 52.23 C ATOM 208 O CYS A 14 3.185 -14.186 -9.550 1.00 44.24 O ATOM 209 CB CYS A 14 0.626 -12.274 -9.163 1.00 14.23 C ATOM 210 SG CYS A 14 0.773 -10.498 -9.543 1.00 24.32 S ATOM 0 H CYS A 14 0.743 -15.021 -9.320 1.00 0.54 H new ATOM 0 HA CYS A 14 0.841 -12.769 -11.243 1.00 42.23 H new ATOM 0 HB2 CYS A 14 -0.419 -12.504 -8.953 1.00 14.23 H new ATOM 0 HB3 CYS A 14 1.188 -12.488 -8.254 1.00 14.23 H new ATOM 215 N LYS A 15 3.323 -12.416 -10.932 1.00 4.12 N ATOM 216 CA LYS A 15 4.781 -12.413 -10.962 1.00 62.51 C ATOM 217 C LYS A 15 5.319 -11.001 -11.167 1.00 52.24 C ATOM 218 O LYS A 15 4.757 -10.218 -11.934 1.00 64.03 O ATOM 219 CB LYS A 15 5.290 -13.331 -12.076 1.00 22.21 C ATOM 220 CG LYS A 15 5.154 -12.734 -13.466 1.00 35.31 C ATOM 221 CD LYS A 15 3.699 -12.650 -13.896 1.00 14.42 C ATOM 222 CE LYS A 15 3.516 -13.099 -15.338 1.00 4.25 C ATOM 223 NZ LYS A 15 2.357 -12.426 -15.986 1.00 35.34 N ATOM 0 H LYS A 15 2.888 -11.685 -11.495 1.00 4.12 H new ATOM 0 HA LYS A 15 5.140 -12.783 -10.002 1.00 62.51 H new ATOM 0 HB2 LYS A 15 6.338 -13.565 -11.891 1.00 22.21 H new ATOM 0 HB3 LYS A 15 4.742 -14.272 -12.039 1.00 22.21 H new ATOM 0 HG2 LYS A 15 5.597 -11.738 -13.480 1.00 35.31 H new ATOM 0 HG3 LYS A 15 5.711 -13.341 -14.180 1.00 35.31 H new ATOM 0 HD2 LYS A 15 3.089 -13.271 -13.240 1.00 14.42 H new ATOM 0 HD3 LYS A 15 3.345 -11.625 -13.785 1.00 14.42 H new ATOM 0 HE2 LYS A 15 4.423 -12.884 -15.903 1.00 4.25 H new ATOM 0 HE3 LYS A 15 3.371 -14.179 -15.366 1.00 4.25 H new ATOM 0 HZ1 LYS A 15 2.266 -12.759 -16.967 1.00 35.34 H new ATOM 0 HZ2 LYS A 15 1.487 -12.651 -15.462 1.00 35.34 H new ATOM 0 HZ3 LYS A 15 2.507 -11.397 -15.982 1.00 35.34 H new ATOM 237 N TYR A 16 6.409 -10.682 -10.479 1.00 62.01 N ATOM 238 CA TYR A 16 7.022 -9.363 -10.586 1.00 31.24 C ATOM 239 C TYR A 16 8.539 -9.455 -10.450 1.00 13.55 C ATOM 240 O TYR A 16 9.076 -10.477 -10.023 1.00 73.23 O ATOM 241 CB TYR A 16 6.458 -8.428 -9.515 1.00 0.23 C ATOM 242 CG TYR A 16 6.952 -8.737 -8.120 1.00 22.04 C ATOM 243 CD1 TYR A 16 6.557 -9.896 -7.463 1.00 23.14 C ATOM 244 CD2 TYR A 16 7.813 -7.870 -7.458 1.00 30.11 C ATOM 245 CE1 TYR A 16 7.006 -10.183 -6.188 1.00 14.53 C ATOM 246 CE2 TYR A 16 8.267 -8.149 -6.184 1.00 24.23 C ATOM 247 CZ TYR A 16 7.861 -9.306 -5.553 1.00 32.33 C ATOM 248 OH TYR A 16 8.310 -9.587 -4.283 1.00 22.23 O ATOM 0 H TYR A 16 6.887 -11.319 -9.841 1.00 62.01 H new ATOM 0 HA TYR A 16 6.788 -8.959 -11.571 1.00 31.24 H new ATOM 0 HB2 TYR A 16 6.723 -7.401 -9.766 1.00 0.23 H new ATOM 0 HB3 TYR A 16 5.370 -8.489 -9.528 1.00 0.23 H new ATOM 0 HD1 TYR A 16 5.888 -10.584 -7.957 1.00 23.14 H new ATOM 0 HD2 TYR A 16 8.133 -6.962 -7.948 1.00 30.11 H new ATOM 0 HE1 TYR A 16 6.689 -11.088 -5.692 1.00 14.53 H new ATOM 0 HE2 TYR A 16 8.937 -7.465 -5.684 1.00 24.23 H new ATOM 0 HH TYR A 16 8.905 -8.869 -3.980 1.00 22.23 H new ATOM 258 N LYS A 17 9.225 -8.377 -10.815 1.00 13.24 N ATOM 259 CA LYS A 17 10.680 -8.331 -10.733 1.00 32.44 C ATOM 260 C LYS A 17 11.132 -7.825 -9.367 1.00 2.21 C ATOM 261 O LYS A 17 10.759 -6.731 -8.946 1.00 3.32 O ATOM 262 CB LYS A 17 11.245 -7.433 -11.835 1.00 4.23 C ATOM 263 CG LYS A 17 12.748 -7.565 -12.016 1.00 54.10 C ATOM 264 CD LYS A 17 13.114 -7.823 -13.468 1.00 55.21 C ATOM 265 CE LYS A 17 12.908 -9.282 -13.844 1.00 32.20 C ATOM 266 NZ LYS A 17 13.829 -9.710 -14.933 1.00 4.23 N ATOM 0 H LYS A 17 8.796 -7.523 -11.171 1.00 13.24 H new ATOM 0 HA LYS A 17 11.059 -9.344 -10.869 1.00 32.44 H new ATOM 0 HB2 LYS A 17 10.752 -7.673 -12.777 1.00 4.23 H new ATOM 0 HB3 LYS A 17 11.005 -6.395 -11.605 1.00 4.23 H new ATOM 0 HG2 LYS A 17 13.238 -6.654 -11.673 1.00 54.10 H new ATOM 0 HG3 LYS A 17 13.120 -8.380 -11.396 1.00 54.10 H new ATOM 0 HD2 LYS A 17 12.507 -7.190 -14.115 1.00 55.21 H new ATOM 0 HD3 LYS A 17 14.155 -7.546 -13.637 1.00 55.21 H new ATOM 0 HE2 LYS A 17 13.067 -9.909 -12.967 1.00 32.20 H new ATOM 0 HE3 LYS A 17 11.876 -9.433 -14.161 1.00 32.20 H new ATOM 0 HZ1 LYS A 17 13.657 -10.710 -15.160 1.00 4.23 H new ATOM 0 HZ2 LYS A 17 13.660 -9.129 -15.779 1.00 4.23 H new ATOM 0 HZ3 LYS A 17 14.814 -9.590 -14.622 1.00 4.23 H new ATOM 280 N ASN A 18 11.939 -8.628 -8.681 1.00 1.54 N ATOM 281 CA ASN A 18 12.443 -8.259 -7.362 1.00 62.45 C ATOM 282 C ASN A 18 13.940 -7.967 -7.415 1.00 33.04 C ATOM 283 O ASN A 18 14.563 -8.052 -8.473 1.00 13.32 O ATOM 284 CB ASN A 18 12.165 -9.378 -6.357 1.00 25.25 C ATOM 285 CG ASN A 18 12.269 -10.756 -6.981 1.00 72.23 C ATOM 286 OD1 ASN A 18 11.409 -11.161 -7.764 1.00 31.23 O ATOM 287 ND2 ASN A 18 13.325 -11.484 -6.637 1.00 51.01 N ATOM 0 H ASN A 18 12.258 -9.537 -9.016 1.00 1.54 H new ATOM 0 HA ASN A 18 11.926 -7.355 -7.041 1.00 62.45 H new ATOM 0 HB2 ASN A 18 12.871 -9.303 -5.530 1.00 25.25 H new ATOM 0 HB3 ASN A 18 11.167 -9.246 -5.938 1.00 25.25 H new ATOM 0 HD21 ASN A 18 13.448 -12.419 -7.025 1.00 51.01 H new ATOM 0 HD22 ASN A 18 14.013 -11.108 -5.984 1.00 51.01 H new ATOM 294 N SER A 19 14.510 -7.623 -6.264 1.00 63.24 N ATOM 295 CA SER A 19 15.933 -7.315 -6.179 1.00 21.21 C ATOM 296 C SER A 19 16.775 -8.511 -6.614 1.00 11.11 C ATOM 297 O SER A 19 17.815 -8.352 -7.252 1.00 24.24 O ATOM 298 CB SER A 19 16.304 -6.909 -4.751 1.00 54.54 C ATOM 299 OG SER A 19 16.949 -5.647 -4.732 1.00 22.23 O ATOM 0 H SER A 19 14.009 -7.551 -5.379 1.00 63.24 H new ATOM 0 HA SER A 19 16.140 -6.483 -6.852 1.00 21.21 H new ATOM 0 HB2 SER A 19 15.406 -6.871 -4.135 1.00 54.54 H new ATOM 0 HB3 SER A 19 16.959 -7.663 -4.314 1.00 54.54 H new ATOM 0 HG SER A 19 17.175 -5.409 -3.809 1.00 22.23 H new ATOM 305 N ALA A 20 16.316 -9.708 -6.264 1.00 22.11 N ATOM 306 CA ALA A 20 17.025 -10.931 -6.619 1.00 73.41 C ATOM 307 C ALA A 20 17.189 -11.052 -8.130 1.00 54.34 C ATOM 308 O ALA A 20 18.197 -11.562 -8.617 1.00 2.45 O ATOM 309 CB ALA A 20 16.291 -12.145 -6.068 1.00 23.15 C ATOM 0 H ALA A 20 15.457 -9.857 -5.735 1.00 22.11 H new ATOM 0 HA ALA A 20 18.019 -10.887 -6.174 1.00 73.41 H new ATOM 0 HB1 ALA A 20 16.831 -13.052 -6.341 1.00 23.15 H new ATOM 0 HB2 ALA A 20 16.230 -12.071 -4.982 1.00 23.15 H new ATOM 0 HB3 ALA A 20 15.285 -12.183 -6.486 1.00 23.15 H new ATOM 315 N GLY A 21 16.189 -10.579 -8.869 1.00 62.22 N ATOM 316 CA GLY A 21 16.242 -10.644 -10.318 1.00 23.30 C ATOM 317 C GLY A 21 15.608 -11.907 -10.865 1.00 73.42 C ATOM 318 O GLY A 21 15.273 -11.982 -12.048 1.00 5.42 O ATOM 0 H GLY A 21 15.344 -10.152 -8.490 1.00 62.22 H new ATOM 0 HA2 GLY A 21 15.734 -9.775 -10.736 1.00 23.30 H new ATOM 0 HA3 GLY A 21 17.281 -10.592 -10.643 1.00 23.30 H new ATOM 322 N LYS A 22 15.442 -12.905 -10.004 1.00 21.52 N ATOM 323 CA LYS A 22 14.844 -14.173 -10.406 1.00 51.23 C ATOM 324 C LYS A 22 13.324 -14.061 -10.469 1.00 71.34 C ATOM 325 O LYS A 22 12.664 -13.862 -9.450 1.00 12.44 O ATOM 326 CB LYS A 22 15.244 -15.282 -9.431 1.00 4.01 C ATOM 327 CG LYS A 22 15.222 -16.670 -10.046 1.00 63.44 C ATOM 328 CD LYS A 22 14.863 -17.730 -9.019 1.00 24.35 C ATOM 329 CE LYS A 22 16.094 -18.220 -8.270 1.00 34.01 C ATOM 330 NZ LYS A 22 15.969 -19.650 -7.873 1.00 53.10 N ATOM 0 H LYS A 22 15.714 -12.860 -9.022 1.00 21.52 H new ATOM 0 HA LYS A 22 15.215 -14.422 -11.400 1.00 51.23 H new ATOM 0 HB2 LYS A 22 16.245 -15.077 -9.052 1.00 4.01 H new ATOM 0 HB3 LYS A 22 14.569 -15.262 -8.575 1.00 4.01 H new ATOM 0 HG2 LYS A 22 14.501 -16.695 -10.863 1.00 63.44 H new ATOM 0 HG3 LYS A 22 16.199 -16.894 -10.475 1.00 63.44 H new ATOM 0 HD2 LYS A 22 14.143 -17.322 -8.310 1.00 24.35 H new ATOM 0 HD3 LYS A 22 14.380 -18.571 -9.516 1.00 24.35 H new ATOM 0 HE2 LYS A 22 16.976 -18.093 -8.898 1.00 34.01 H new ATOM 0 HE3 LYS A 22 16.246 -17.608 -7.381 1.00 34.01 H new ATOM 0 HZ1 LYS A 22 16.827 -19.946 -7.365 1.00 53.10 H new ATOM 0 HZ2 LYS A 22 15.142 -19.767 -7.253 1.00 53.10 H new ATOM 0 HZ3 LYS A 22 15.850 -20.237 -8.723 1.00 53.10 H new ATOM 344 N ASP A 23 12.775 -14.193 -11.672 1.00 42.20 N ATOM 345 CA ASP A 23 11.332 -14.109 -11.867 1.00 64.35 C ATOM 346 C ASP A 23 10.601 -15.068 -10.933 1.00 21.00 C ATOM 347 O ASP A 23 10.838 -16.276 -10.955 1.00 71.43 O ATOM 348 CB ASP A 23 10.974 -14.422 -13.321 1.00 43.12 C ATOM 349 CG ASP A 23 11.785 -15.573 -13.883 1.00 23.14 C ATOM 350 OD1 ASP A 23 12.942 -15.340 -14.291 1.00 64.45 O ATOM 351 OD2 ASP A 23 11.263 -16.707 -13.912 1.00 64.03 O ATOM 0 H ASP A 23 13.307 -14.359 -12.526 1.00 42.20 H new ATOM 0 HA ASP A 23 11.017 -13.092 -11.634 1.00 64.35 H new ATOM 0 HB2 ASP A 23 9.913 -14.663 -13.387 1.00 43.12 H new ATOM 0 HB3 ASP A 23 11.138 -13.534 -13.932 1.00 43.12 H new ATOM 356 N THR A 24 9.711 -14.521 -10.110 1.00 63.24 N ATOM 357 CA THR A 24 8.947 -15.327 -9.166 1.00 40.34 C ATOM 358 C THR A 24 7.460 -15.302 -9.501 1.00 31.15 C ATOM 359 O THR A 24 6.885 -14.240 -9.740 1.00 73.23 O ATOM 360 CB THR A 24 9.145 -14.836 -7.720 1.00 12.31 C ATOM 361 OG1 THR A 24 8.489 -15.723 -6.807 1.00 71.13 O ATOM 362 CG2 THR A 24 8.597 -13.427 -7.547 1.00 43.10 C ATOM 0 H THR A 24 9.502 -13.523 -10.079 1.00 63.24 H new ATOM 0 HA THR A 24 9.318 -16.349 -9.248 1.00 40.34 H new ATOM 0 HB THR A 24 10.214 -14.822 -7.508 1.00 12.31 H new ATOM 0 HG1 THR A 24 8.621 -15.405 -5.890 1.00 71.13 H new ATOM 0 HG21 THR A 24 8.748 -13.102 -6.518 1.00 43.10 H new ATOM 0 HG22 THR A 24 9.118 -12.748 -8.222 1.00 43.10 H new ATOM 0 HG23 THR A 24 7.532 -13.420 -7.777 1.00 43.10 H new ATOM 370 N PHE A 25 6.842 -16.478 -9.514 1.00 73.41 N ATOM 371 CA PHE A 25 5.420 -16.591 -9.819 1.00 62.54 C ATOM 372 C PHE A 25 4.714 -17.479 -8.799 1.00 71.30 C ATOM 373 O PHE A 25 5.308 -18.411 -8.255 1.00 15.33 O ATOM 374 CB PHE A 25 5.223 -17.157 -11.227 1.00 53.34 C ATOM 375 CG PHE A 25 5.739 -18.558 -11.389 1.00 12.02 C ATOM 376 CD1 PHE A 25 7.046 -18.787 -11.788 1.00 74.41 C ATOM 377 CD2 PHE A 25 4.917 -19.646 -11.142 1.00 10.24 C ATOM 378 CE1 PHE A 25 7.524 -20.076 -11.937 1.00 51.42 C ATOM 379 CE2 PHE A 25 5.390 -20.936 -11.289 1.00 32.14 C ATOM 380 CZ PHE A 25 6.694 -21.151 -11.688 1.00 64.30 C ATOM 0 H PHE A 25 7.303 -17.366 -9.317 1.00 73.41 H new ATOM 0 HA PHE A 25 4.983 -15.594 -9.771 1.00 62.54 H new ATOM 0 HB2 PHE A 25 4.161 -17.139 -11.471 1.00 53.34 H new ATOM 0 HB3 PHE A 25 5.726 -16.508 -11.944 1.00 53.34 H new ATOM 0 HD1 PHE A 25 7.699 -17.949 -11.985 1.00 74.41 H new ATOM 0 HD2 PHE A 25 3.895 -19.484 -10.831 1.00 10.24 H new ATOM 0 HE1 PHE A 25 8.545 -20.242 -12.248 1.00 51.42 H new ATOM 0 HE2 PHE A 25 4.740 -21.776 -11.092 1.00 32.14 H new ATOM 0 HZ PHE A 25 7.064 -22.159 -11.805 1.00 64.30 H new ATOM 390 N ILE A 26 3.444 -17.183 -8.545 1.00 33.30 N ATOM 391 CA ILE A 26 2.656 -17.954 -7.591 1.00 22.20 C ATOM 392 C ILE A 26 1.193 -18.022 -8.014 1.00 72.42 C ATOM 393 O ILE A 26 0.553 -16.996 -8.246 1.00 21.14 O ATOM 394 CB ILE A 26 2.742 -17.354 -6.175 1.00 61.21 C ATOM 395 CG1 ILE A 26 1.882 -18.163 -5.202 1.00 13.21 C ATOM 396 CG2 ILE A 26 2.307 -15.897 -6.190 1.00 54.53 C ATOM 397 CD1 ILE A 26 2.604 -18.541 -3.928 1.00 21.40 C ATOM 0 H ILE A 26 2.939 -16.415 -8.986 1.00 33.30 H new ATOM 0 HA ILE A 26 3.074 -18.960 -7.577 1.00 22.20 H new ATOM 0 HB ILE A 26 3.778 -17.400 -5.839 1.00 61.21 H new ATOM 0 HG12 ILE A 26 0.993 -17.585 -4.949 1.00 13.21 H new ATOM 0 HG13 ILE A 26 1.541 -19.071 -5.700 1.00 13.21 H new ATOM 0 HG21 ILE A 26 2.373 -15.487 -5.182 1.00 54.53 H new ATOM 0 HG22 ILE A 26 2.957 -15.330 -6.856 1.00 54.53 H new ATOM 0 HG23 ILE A 26 1.278 -15.828 -6.543 1.00 54.53 H new ATOM 0 HD11 ILE A 26 1.934 -19.113 -3.286 1.00 21.40 H new ATOM 0 HD12 ILE A 26 3.478 -19.146 -4.171 1.00 21.40 H new ATOM 0 HD13 ILE A 26 2.922 -17.637 -3.408 1.00 21.40 H new ATOM 409 N LYS A 27 0.667 -19.239 -8.112 1.00 0.30 N ATOM 410 CA LYS A 27 -0.722 -19.443 -8.504 1.00 54.11 C ATOM 411 C LYS A 27 -1.650 -19.329 -7.299 1.00 12.13 C ATOM 412 O LYS A 27 -1.295 -19.728 -6.189 1.00 74.43 O ATOM 413 CB LYS A 27 -0.892 -20.814 -9.163 1.00 44.55 C ATOM 414 CG LYS A 27 -0.021 -21.008 -10.393 1.00 74.50 C ATOM 415 CD LYS A 27 0.377 -22.464 -10.569 1.00 72.32 C ATOM 416 CE LYS A 27 1.545 -22.836 -9.669 1.00 11.43 C ATOM 417 NZ LYS A 27 2.572 -23.633 -10.394 1.00 24.24 N ATOM 0 H LYS A 27 1.183 -20.099 -7.925 1.00 0.30 H new ATOM 0 HA LYS A 27 -0.988 -18.666 -9.221 1.00 54.11 H new ATOM 0 HB2 LYS A 27 -0.656 -21.590 -8.435 1.00 44.55 H new ATOM 0 HB3 LYS A 27 -1.937 -20.947 -9.443 1.00 44.55 H new ATOM 0 HG2 LYS A 27 -0.558 -20.667 -11.278 1.00 74.50 H new ATOM 0 HG3 LYS A 27 0.875 -20.393 -10.307 1.00 74.50 H new ATOM 0 HD2 LYS A 27 -0.475 -23.105 -10.344 1.00 72.32 H new ATOM 0 HD3 LYS A 27 0.646 -22.645 -11.610 1.00 72.32 H new ATOM 0 HE2 LYS A 27 2.002 -21.929 -9.274 1.00 11.43 H new ATOM 0 HE3 LYS A 27 1.178 -23.406 -8.816 1.00 11.43 H new ATOM 0 HZ1 LYS A 27 3.351 -23.867 -9.746 1.00 24.24 H new ATOM 0 HZ2 LYS A 27 2.143 -24.511 -10.750 1.00 24.24 H new ATOM 0 HZ3 LYS A 27 2.941 -23.079 -11.193 1.00 24.24 H new ATOM 431 N CYS A 28 -2.841 -18.783 -7.524 1.00 4.13 N ATOM 432 CA CYS A 28 -3.820 -18.617 -6.457 1.00 34.31 C ATOM 433 C CYS A 28 -5.091 -19.406 -6.758 1.00 73.33 C ATOM 434 O CYS A 28 -5.529 -19.513 -7.904 1.00 45.03 O ATOM 435 CB CYS A 28 -4.158 -17.137 -6.272 1.00 11.44 C ATOM 436 SG CYS A 28 -2.704 -16.039 -6.251 1.00 32.31 S ATOM 0 H CYS A 28 -3.151 -18.448 -8.436 1.00 4.13 H new ATOM 0 HA CYS A 28 -3.384 -19.001 -5.535 1.00 34.31 H new ATOM 0 HB2 CYS A 28 -4.824 -16.824 -7.076 1.00 11.44 H new ATOM 0 HB3 CYS A 28 -4.706 -17.014 -5.338 1.00 11.44 H new ATOM 441 N PRO A 29 -5.700 -19.973 -5.706 1.00 5.24 N ATOM 442 CA PRO A 29 -6.929 -20.761 -5.832 1.00 21.24 C ATOM 443 C PRO A 29 -8.136 -19.900 -6.190 1.00 25.32 C ATOM 444 O PRO A 29 -7.989 -18.756 -6.620 1.00 13.13 O ATOM 445 CB PRO A 29 -7.103 -21.372 -4.439 1.00 64.40 C ATOM 446 CG PRO A 29 -6.391 -20.437 -3.523 1.00 63.45 C ATOM 447 CD PRO A 29 -5.234 -19.887 -4.311 1.00 52.12 C ATOM 0 HA PRO A 29 -6.859 -21.499 -6.631 1.00 21.24 H new ATOM 0 HB2 PRO A 29 -8.157 -21.460 -4.174 1.00 64.40 H new ATOM 0 HB3 PRO A 29 -6.677 -22.374 -4.390 1.00 64.40 H new ATOM 0 HG2 PRO A 29 -7.052 -19.637 -3.191 1.00 63.45 H new ATOM 0 HG3 PRO A 29 -6.043 -20.955 -2.629 1.00 63.45 H new ATOM 0 HD2 PRO A 29 -5.006 -18.860 -4.026 1.00 52.12 H new ATOM 0 HD3 PRO A 29 -4.327 -20.471 -4.154 1.00 52.12 H new ATOM 455 N LYS A 30 -9.328 -20.457 -6.010 1.00 33.34 N ATOM 456 CA LYS A 30 -10.562 -19.741 -6.312 1.00 5.52 C ATOM 457 C LYS A 30 -11.287 -19.341 -5.031 1.00 23.24 C ATOM 458 O LYS A 30 -12.443 -18.920 -5.066 1.00 0.14 O ATOM 459 CB LYS A 30 -11.478 -20.605 -7.181 1.00 0.40 C ATOM 460 CG LYS A 30 -10.988 -20.764 -8.610 1.00 12.11 C ATOM 461 CD LYS A 30 -11.860 -19.994 -9.587 1.00 51.34 C ATOM 462 CE LYS A 30 -11.473 -18.524 -9.641 1.00 42.20 C ATOM 463 NZ LYS A 30 -12.649 -17.650 -9.905 1.00 40.45 N ATOM 0 H LYS A 30 -9.466 -21.404 -5.656 1.00 33.34 H new ATOM 0 HA LYS A 30 -10.302 -18.835 -6.859 1.00 5.52 H new ATOM 0 HB2 LYS A 30 -11.572 -21.591 -6.726 1.00 0.40 H new ATOM 0 HB3 LYS A 30 -12.475 -20.164 -7.194 1.00 0.40 H new ATOM 0 HG2 LYS A 30 -9.959 -20.412 -8.684 1.00 12.11 H new ATOM 0 HG3 LYS A 30 -10.984 -21.820 -8.879 1.00 12.11 H new ATOM 0 HD2 LYS A 30 -11.769 -20.432 -10.581 1.00 51.34 H new ATOM 0 HD3 LYS A 30 -12.906 -20.085 -9.293 1.00 51.34 H new ATOM 0 HE2 LYS A 30 -11.011 -18.235 -8.697 1.00 42.20 H new ATOM 0 HE3 LYS A 30 -10.726 -18.373 -10.421 1.00 42.20 H new ATOM 0 HZ1 LYS A 30 -12.343 -16.656 -9.934 1.00 40.45 H new ATOM 0 HZ2 LYS A 30 -13.075 -17.908 -10.818 1.00 40.45 H new ATOM 0 HZ3 LYS A 30 -13.351 -17.774 -9.148 1.00 40.45 H new ATOM 477 N PHE A 31 -10.600 -19.475 -3.901 1.00 23.10 N ATOM 478 CA PHE A 31 -11.179 -19.128 -2.608 1.00 44.44 C ATOM 479 C PHE A 31 -10.997 -17.642 -2.313 1.00 50.40 C ATOM 480 O PHE A 31 -10.296 -16.935 -3.037 1.00 45.01 O ATOM 481 CB PHE A 31 -10.537 -19.962 -1.498 1.00 33.03 C ATOM 482 CG PHE A 31 -11.508 -20.395 -0.437 1.00 33.31 C ATOM 483 CD1 PHE A 31 -12.634 -21.133 -0.768 1.00 45.44 C ATOM 484 CD2 PHE A 31 -11.296 -20.065 0.892 1.00 41.21 C ATOM 485 CE1 PHE A 31 -13.529 -21.533 0.205 1.00 21.35 C ATOM 486 CE2 PHE A 31 -12.187 -20.463 1.870 1.00 35.10 C ATOM 487 CZ PHE A 31 -13.306 -21.197 1.526 1.00 21.03 C ATOM 0 H PHE A 31 -9.642 -19.821 -3.855 1.00 23.10 H new ATOM 0 HA PHE A 31 -12.246 -19.346 -2.645 1.00 44.44 H new ATOM 0 HB2 PHE A 31 -10.075 -20.845 -1.939 1.00 33.03 H new ATOM 0 HB3 PHE A 31 -9.739 -19.383 -1.034 1.00 33.03 H new ATOM 0 HD1 PHE A 31 -12.814 -21.398 -1.799 1.00 45.44 H new ATOM 0 HD2 PHE A 31 -10.424 -19.490 1.167 1.00 41.21 H new ATOM 0 HE1 PHE A 31 -14.402 -22.108 -0.067 1.00 21.35 H new ATOM 0 HE2 PHE A 31 -12.009 -20.201 2.902 1.00 35.10 H new ATOM 0 HZ PHE A 31 -14.005 -21.507 2.289 1.00 21.03 H new ATOM 497 N ASP A 32 -11.635 -17.175 -1.245 1.00 44.12 N ATOM 498 CA ASP A 32 -11.544 -15.773 -0.853 1.00 30.34 C ATOM 499 C ASP A 32 -10.092 -15.365 -0.625 1.00 63.45 C ATOM 500 O ASP A 32 -9.237 -16.205 -0.346 1.00 74.43 O ATOM 501 CB ASP A 32 -12.361 -15.523 0.416 1.00 54.03 C ATOM 502 CG ASP A 32 -13.713 -14.903 0.120 1.00 1.15 C ATOM 503 OD1 ASP A 32 -14.150 -14.033 0.902 1.00 14.44 O ATOM 504 OD2 ASP A 32 -14.333 -15.287 -0.893 1.00 21.21 O ATOM 0 H ASP A 32 -12.220 -17.746 -0.636 1.00 44.12 H new ATOM 0 HA ASP A 32 -11.950 -15.168 -1.664 1.00 30.34 H new ATOM 0 HB2 ASP A 32 -12.504 -16.466 0.944 1.00 54.03 H new ATOM 0 HB3 ASP A 32 -11.801 -14.866 1.082 1.00 54.03 H new ATOM 509 N ASN A 33 -9.820 -14.070 -0.748 1.00 60.24 N ATOM 510 CA ASN A 33 -8.471 -13.551 -0.558 1.00 45.12 C ATOM 511 C ASN A 33 -7.472 -14.295 -1.440 1.00 30.03 C ATOM 512 O ASN A 33 -6.274 -14.316 -1.158 1.00 64.34 O ATOM 513 CB ASN A 33 -8.058 -13.669 0.911 1.00 74.34 C ATOM 514 CG ASN A 33 -6.796 -12.888 1.222 1.00 72.43 C ATOM 515 OD1 ASN A 33 -6.245 -12.208 0.356 1.00 24.43 O ATOM 516 ND2 ASN A 33 -6.333 -12.983 2.463 1.00 62.25 N ATOM 0 H ASN A 33 -10.516 -13.361 -0.978 1.00 60.24 H new ATOM 0 HA ASN A 33 -8.470 -12.500 -0.845 1.00 45.12 H new ATOM 0 HB2 ASN A 33 -8.870 -13.309 1.544 1.00 74.34 H new ATOM 0 HB3 ASN A 33 -7.902 -14.719 1.158 1.00 74.34 H new ATOM 0 HD21 ASN A 33 -5.487 -12.480 2.732 1.00 62.25 H new ATOM 0 HD22 ASN A 33 -6.823 -13.559 3.148 1.00 62.25 H new ATOM 523 N LYS A 34 -7.974 -14.904 -2.508 1.00 71.43 N ATOM 524 CA LYS A 34 -7.128 -15.649 -3.434 1.00 3.55 C ATOM 525 C LYS A 34 -7.639 -15.518 -4.864 1.00 54.45 C ATOM 526 O LYS A 34 -7.543 -16.454 -5.658 1.00 21.33 O ATOM 527 CB LYS A 34 -7.074 -17.125 -3.033 1.00 4.50 C ATOM 528 CG LYS A 34 -6.311 -17.377 -1.744 1.00 34.42 C ATOM 529 CD LYS A 34 -4.809 -17.309 -1.962 1.00 11.24 C ATOM 530 CE LYS A 34 -4.115 -18.566 -1.461 1.00 34.40 C ATOM 531 NZ LYS A 34 -2.875 -18.859 -2.231 1.00 23.33 N ATOM 0 H LYS A 34 -8.964 -14.897 -2.755 1.00 71.43 H new ATOM 0 HA LYS A 34 -6.123 -15.229 -3.387 1.00 3.55 H new ATOM 0 HB2 LYS A 34 -8.091 -17.500 -2.923 1.00 4.50 H new ATOM 0 HB3 LYS A 34 -6.610 -17.695 -3.838 1.00 4.50 H new ATOM 0 HG2 LYS A 34 -6.605 -16.640 -0.996 1.00 34.42 H new ATOM 0 HG3 LYS A 34 -6.578 -18.357 -1.348 1.00 34.42 H new ATOM 0 HD2 LYS A 34 -4.600 -17.175 -3.023 1.00 11.24 H new ATOM 0 HD3 LYS A 34 -4.404 -16.439 -1.446 1.00 11.24 H new ATOM 0 HE2 LYS A 34 -3.868 -18.448 -0.406 1.00 34.40 H new ATOM 0 HE3 LYS A 34 -4.798 -19.412 -1.536 1.00 34.40 H new ATOM 0 HZ1 LYS A 34 -2.721 -19.887 -2.264 1.00 23.33 H new ATOM 0 HZ2 LYS A 34 -2.973 -18.493 -3.199 1.00 23.33 H new ATOM 0 HZ3 LYS A 34 -2.063 -18.402 -1.769 1.00 23.33 H new ATOM 545 N LYS A 35 -8.183 -14.349 -5.189 1.00 61.31 N ATOM 546 CA LYS A 35 -8.708 -14.094 -6.525 1.00 45.13 C ATOM 547 C LYS A 35 -7.623 -13.528 -7.437 1.00 31.14 C ATOM 548 O LYS A 35 -6.690 -12.871 -6.974 1.00 64.53 O ATOM 549 CB LYS A 35 -9.888 -13.122 -6.455 1.00 23.20 C ATOM 550 CG LYS A 35 -9.471 -11.663 -6.383 1.00 30.44 C ATOM 551 CD LYS A 35 -10.674 -10.747 -6.233 1.00 44.31 C ATOM 552 CE LYS A 35 -10.440 -9.406 -6.913 1.00 34.05 C ATOM 553 NZ LYS A 35 -11.717 -8.681 -7.161 1.00 50.23 N ATOM 0 H LYS A 35 -8.271 -13.563 -4.545 1.00 61.31 H new ATOM 0 HA LYS A 35 -9.050 -15.042 -6.941 1.00 45.13 H new ATOM 0 HB2 LYS A 35 -10.520 -13.268 -7.331 1.00 23.20 H new ATOM 0 HB3 LYS A 35 -10.494 -13.362 -5.581 1.00 23.20 H new ATOM 0 HG2 LYS A 35 -8.795 -11.518 -5.541 1.00 30.44 H new ATOM 0 HG3 LYS A 35 -8.919 -11.396 -7.284 1.00 30.44 H new ATOM 0 HD2 LYS A 35 -11.554 -11.226 -6.663 1.00 44.31 H new ATOM 0 HD3 LYS A 35 -10.883 -10.588 -5.175 1.00 44.31 H new ATOM 0 HE2 LYS A 35 -9.788 -8.792 -6.291 1.00 34.05 H new ATOM 0 HE3 LYS A 35 -9.922 -9.564 -7.859 1.00 34.05 H new ATOM 0 HZ1 LYS A 35 -11.516 -7.772 -7.625 1.00 50.23 H new ATOM 0 HZ2 LYS A 35 -12.329 -9.256 -7.775 1.00 50.23 H new ATOM 0 HZ3 LYS A 35 -12.199 -8.508 -6.256 1.00 50.23 H new ATOM 567 N CYS A 36 -7.753 -13.785 -8.734 1.00 32.42 N ATOM 568 CA CYS A 36 -6.785 -13.301 -9.711 1.00 34.23 C ATOM 569 C CYS A 36 -7.470 -12.456 -10.781 1.00 44.21 C ATOM 570 O CYS A 36 -8.554 -12.794 -11.257 1.00 12.34 O ATOM 571 CB CYS A 36 -6.056 -14.477 -10.363 1.00 61.20 C ATOM 572 SG CYS A 36 -4.287 -14.174 -10.676 1.00 52.52 S ATOM 0 H CYS A 36 -8.520 -14.326 -9.133 1.00 32.42 H new ATOM 0 HA CYS A 36 -6.059 -12.677 -9.189 1.00 34.23 H new ATOM 0 HB2 CYS A 36 -6.156 -15.353 -9.722 1.00 61.20 H new ATOM 0 HB3 CYS A 36 -6.545 -14.716 -11.307 1.00 61.20 H new ATOM 577 N THR A 37 -6.828 -11.354 -11.157 1.00 2.31 N ATOM 578 CA THR A 37 -7.374 -10.459 -12.170 1.00 25.22 C ATOM 579 C THR A 37 -6.317 -10.091 -13.205 1.00 70.53 C ATOM 580 O THR A 37 -5.208 -10.627 -13.194 1.00 14.00 O ATOM 581 CB THR A 37 -7.929 -9.168 -11.539 1.00 21.40 C ATOM 582 OG1 THR A 37 -8.205 -9.381 -10.150 1.00 73.42 O ATOM 583 CG2 THR A 37 -9.197 -8.720 -12.251 1.00 24.34 C ATOM 0 H THR A 37 -5.929 -11.060 -10.775 1.00 2.31 H new ATOM 0 HA THR A 37 -8.188 -10.994 -12.659 1.00 25.22 H new ATOM 0 HB THR A 37 -7.177 -8.386 -11.643 1.00 21.40 H new ATOM 0 HG1 THR A 37 -8.556 -8.555 -9.756 1.00 73.42 H new ATOM 0 HG21 THR A 37 -9.571 -7.807 -11.788 1.00 24.34 H new ATOM 0 HG22 THR A 37 -8.977 -8.531 -13.302 1.00 24.34 H new ATOM 0 HG23 THR A 37 -9.953 -9.501 -12.174 1.00 24.34 H new ATOM 591 N LYS A 38 -6.667 -9.174 -14.100 1.00 43.32 N ATOM 592 CA LYS A 38 -5.748 -8.732 -15.143 1.00 10.34 C ATOM 593 C LYS A 38 -4.381 -8.394 -14.556 1.00 30.31 C ATOM 594 O LYS A 38 -4.257 -8.124 -13.361 1.00 54.33 O ATOM 595 CB LYS A 38 -6.318 -7.512 -15.870 1.00 0.33 C ATOM 596 CG LYS A 38 -6.365 -7.670 -17.380 1.00 25.24 C ATOM 597 CD LYS A 38 -7.791 -7.820 -17.881 1.00 11.12 C ATOM 598 CE LYS A 38 -7.934 -7.324 -19.312 1.00 31.04 C ATOM 599 NZ LYS A 38 -9.176 -7.836 -19.955 1.00 1.04 N ATOM 0 H LYS A 38 -7.581 -8.722 -14.124 1.00 43.32 H new ATOM 0 HA LYS A 38 -5.627 -9.548 -15.855 1.00 10.34 H new ATOM 0 HB2 LYS A 38 -7.326 -7.318 -15.502 1.00 0.33 H new ATOM 0 HB3 LYS A 38 -5.715 -6.638 -15.623 1.00 0.33 H new ATOM 0 HG2 LYS A 38 -5.902 -6.803 -17.852 1.00 25.24 H new ATOM 0 HG3 LYS A 38 -5.782 -8.543 -17.674 1.00 25.24 H new ATOM 0 HD2 LYS A 38 -8.089 -8.867 -17.826 1.00 11.12 H new ATOM 0 HD3 LYS A 38 -8.466 -7.262 -17.232 1.00 11.12 H new ATOM 0 HE2 LYS A 38 -7.944 -6.234 -19.319 1.00 31.04 H new ATOM 0 HE3 LYS A 38 -7.068 -7.639 -19.894 1.00 31.04 H new ATOM 0 HZ1 LYS A 38 -9.237 -7.476 -20.929 1.00 1.04 H new ATOM 0 HZ2 LYS A 38 -9.155 -8.876 -19.971 1.00 1.04 H new ATOM 0 HZ3 LYS A 38 -10.004 -7.515 -19.415 1.00 1.04 H new ATOM 613 N ASP A 39 -3.358 -8.411 -15.403 1.00 52.04 N ATOM 614 CA ASP A 39 -2.000 -8.104 -14.969 1.00 73.11 C ATOM 615 C ASP A 39 -1.897 -6.661 -14.487 1.00 13.35 C ATOM 616 O ASP A 39 -1.498 -6.402 -13.352 1.00 61.40 O ATOM 617 CB ASP A 39 -1.010 -8.346 -16.110 1.00 14.52 C ATOM 618 CG ASP A 39 -1.594 -8.000 -17.466 1.00 32.43 C ATOM 619 OD1 ASP A 39 -2.154 -8.906 -18.119 1.00 13.12 O ATOM 620 OD2 ASP A 39 -1.492 -6.825 -17.873 1.00 42.25 O ATOM 0 H ASP A 39 -3.443 -8.634 -16.395 1.00 52.04 H new ATOM 0 HA ASP A 39 -1.753 -8.764 -14.138 1.00 73.11 H new ATOM 0 HB2 ASP A 39 -0.113 -7.750 -15.941 1.00 14.52 H new ATOM 0 HB3 ASP A 39 -0.704 -9.392 -16.106 1.00 14.52 H new ATOM 625 N ASN A 40 -2.259 -5.724 -15.357 1.00 14.21 N ATOM 626 CA ASN A 40 -2.206 -4.306 -15.020 1.00 11.21 C ATOM 627 C ASN A 40 -3.439 -3.889 -14.223 1.00 25.41 C ATOM 628 O ASN A 40 -3.536 -2.754 -13.759 1.00 62.12 O ATOM 629 CB ASN A 40 -2.098 -3.462 -16.291 1.00 51.25 C ATOM 630 CG ASN A 40 -0.694 -3.458 -16.865 1.00 74.14 C ATOM 631 OD1 ASN A 40 -0.234 -2.451 -17.403 1.00 12.41 O ATOM 632 ND2 ASN A 40 -0.007 -4.589 -16.754 1.00 3.43 N ATOM 0 H ASN A 40 -2.592 -5.921 -16.301 1.00 14.21 H new ATOM 0 HA ASN A 40 -1.323 -4.138 -14.404 1.00 11.21 H new ATOM 0 HB2 ASN A 40 -2.792 -3.846 -17.039 1.00 51.25 H new ATOM 0 HB3 ASN A 40 -2.400 -2.438 -16.071 1.00 51.25 H new ATOM 0 HD21 ASN A 40 0.942 -4.647 -17.123 1.00 3.43 H new ATOM 0 HD22 ASN A 40 -0.429 -5.399 -16.300 1.00 3.43 H new ATOM 639 N ASN A 41 -4.377 -4.817 -14.068 1.00 35.23 N ATOM 640 CA ASN A 41 -5.604 -4.547 -13.327 1.00 11.24 C ATOM 641 C ASN A 41 -5.292 -3.944 -11.960 1.00 55.12 C ATOM 642 O ASN A 41 -5.283 -2.724 -11.795 1.00 11.13 O ATOM 643 CB ASN A 41 -6.416 -5.833 -13.156 1.00 44.41 C ATOM 644 CG ASN A 41 -7.600 -5.650 -12.227 1.00 53.22 C ATOM 645 OD1 ASN A 41 -8.600 -5.032 -12.593 1.00 13.42 O ATOM 646 ND2 ASN A 41 -7.492 -6.188 -11.018 1.00 75.01 N ATOM 0 H ASN A 41 -4.311 -5.762 -14.445 1.00 35.23 H new ATOM 0 HA ASN A 41 -6.192 -3.828 -13.897 1.00 11.24 H new ATOM 0 HB2 ASN A 41 -6.771 -6.168 -14.131 1.00 44.41 H new ATOM 0 HB3 ASN A 41 -5.769 -6.619 -12.765 1.00 44.41 H new ATOM 0 HD21 ASN A 41 -8.257 -6.098 -10.349 1.00 75.01 H new ATOM 0 HD22 ASN A 41 -6.644 -6.692 -10.758 1.00 75.01 H new ATOM 653 N LYS A 42 -5.037 -4.807 -10.983 1.00 60.31 N ATOM 654 CA LYS A 42 -4.723 -4.362 -9.631 1.00 24.13 C ATOM 655 C LYS A 42 -3.905 -5.414 -8.888 1.00 2.21 C ATOM 656 O LYS A 42 -4.074 -5.610 -7.684 1.00 44.10 O ATOM 657 CB LYS A 42 -6.009 -4.062 -8.858 1.00 74.24 C ATOM 658 CG LYS A 42 -6.650 -2.738 -9.235 1.00 54.14 C ATOM 659 CD LYS A 42 -7.447 -2.155 -8.080 1.00 42.00 C ATOM 660 CE LYS A 42 -6.647 -1.103 -7.327 1.00 13.13 C ATOM 661 NZ LYS A 42 -7.207 -0.847 -5.970 1.00 64.15 N ATOM 0 H LYS A 42 -5.042 -5.820 -11.103 1.00 60.31 H new ATOM 0 HA LYS A 42 -4.130 -3.450 -9.705 1.00 24.13 H new ATOM 0 HB2 LYS A 42 -6.724 -4.865 -9.034 1.00 74.24 H new ATOM 0 HB3 LYS A 42 -5.789 -4.059 -7.790 1.00 74.24 H new ATOM 0 HG2 LYS A 42 -5.877 -2.032 -9.538 1.00 54.14 H new ATOM 0 HG3 LYS A 42 -7.305 -2.882 -10.094 1.00 54.14 H new ATOM 0 HD2 LYS A 42 -8.368 -1.711 -8.459 1.00 42.00 H new ATOM 0 HD3 LYS A 42 -7.736 -2.953 -7.396 1.00 42.00 H new ATOM 0 HE2 LYS A 42 -5.611 -1.430 -7.237 1.00 13.13 H new ATOM 0 HE3 LYS A 42 -6.640 -0.175 -7.898 1.00 13.13 H new ATOM 0 HZ1 LYS A 42 -6.634 -0.124 -5.489 1.00 64.15 H new ATOM 0 HZ2 LYS A 42 -8.187 -0.511 -6.057 1.00 64.15 H new ATOM 0 HZ3 LYS A 42 -7.191 -1.727 -5.416 1.00 64.15 H new ATOM 675 N CYS A 43 -3.017 -6.087 -9.612 1.00 53.15 N ATOM 676 CA CYS A 43 -2.172 -7.118 -9.023 1.00 0.13 C ATOM 677 C CYS A 43 -0.999 -6.495 -8.270 1.00 73.24 C ATOM 678 O CYS A 43 -0.274 -5.659 -8.810 1.00 40.10 O ATOM 679 CB CYS A 43 -1.652 -8.063 -10.108 1.00 11.03 C ATOM 680 SG CYS A 43 -0.299 -9.152 -9.559 1.00 44.10 S ATOM 0 H CYS A 43 -2.864 -5.936 -10.609 1.00 53.15 H new ATOM 0 HA CYS A 43 -2.775 -7.686 -8.315 1.00 0.13 H new ATOM 0 HB2 CYS A 43 -2.478 -8.679 -10.465 1.00 11.03 H new ATOM 0 HB3 CYS A 43 -1.306 -7.471 -10.955 1.00 11.03 H new ATOM 685 N THR A 44 -0.819 -6.909 -7.020 1.00 23.10 N ATOM 686 CA THR A 44 0.264 -6.392 -6.193 1.00 23.42 C ATOM 687 C THR A 44 0.736 -7.438 -5.189 1.00 3.11 C ATOM 688 O THR A 44 0.028 -8.403 -4.903 1.00 71.55 O ATOM 689 CB THR A 44 -0.166 -5.124 -5.432 1.00 20.11 C ATOM 690 OG1 THR A 44 -1.584 -4.952 -5.530 1.00 11.35 O ATOM 691 CG2 THR A 44 0.539 -3.895 -5.986 1.00 73.23 C ATOM 0 H THR A 44 -1.409 -7.601 -6.558 1.00 23.10 H new ATOM 0 HA THR A 44 1.084 -6.142 -6.866 1.00 23.42 H new ATOM 0 HB THR A 44 0.114 -5.242 -4.385 1.00 20.11 H new ATOM 0 HG1 THR A 44 -1.850 -4.145 -5.042 1.00 11.35 H new ATOM 0 HG21 THR A 44 0.219 -3.012 -5.433 1.00 73.23 H new ATOM 0 HG22 THR A 44 1.617 -4.017 -5.883 1.00 73.23 H new ATOM 0 HG23 THR A 44 0.286 -3.774 -7.039 1.00 73.23 H new ATOM 699 N VAL A 45 1.937 -7.239 -4.655 1.00 64.31 N ATOM 700 CA VAL A 45 2.503 -8.165 -3.681 1.00 5.42 C ATOM 701 C VAL A 45 2.454 -7.580 -2.274 1.00 12.51 C ATOM 702 O VAL A 45 3.098 -6.571 -1.987 1.00 2.41 O ATOM 703 CB VAL A 45 3.962 -8.520 -4.026 1.00 31.01 C ATOM 704 CG1 VAL A 45 4.790 -7.258 -4.213 1.00 15.45 C ATOM 705 CG2 VAL A 45 4.563 -9.407 -2.946 1.00 64.03 C ATOM 0 H VAL A 45 2.537 -6.445 -4.880 1.00 64.31 H new ATOM 0 HA VAL A 45 1.898 -9.071 -3.717 1.00 5.42 H new ATOM 0 HB VAL A 45 3.971 -9.073 -4.965 1.00 31.01 H new ATOM 0 HG11 VAL A 45 5.817 -7.530 -4.456 1.00 15.45 H new ATOM 0 HG12 VAL A 45 4.370 -6.664 -5.025 1.00 15.45 H new ATOM 0 HG13 VAL A 45 4.777 -6.675 -3.292 1.00 15.45 H new ATOM 0 HG21 VAL A 45 5.594 -9.648 -3.205 1.00 64.03 H new ATOM 0 HG22 VAL A 45 4.543 -8.882 -1.991 1.00 64.03 H new ATOM 0 HG23 VAL A 45 3.984 -10.327 -2.867 1.00 64.03 H new ATOM 715 N ASP A 46 1.685 -8.220 -1.400 1.00 0.31 N ATOM 716 CA ASP A 46 1.552 -7.764 -0.021 1.00 71.00 C ATOM 717 C ASP A 46 1.639 -8.937 0.950 1.00 60.41 C ATOM 718 O ASP A 46 1.365 -10.081 0.585 1.00 24.41 O ATOM 719 CB ASP A 46 0.226 -7.026 0.169 1.00 73.10 C ATOM 720 CG ASP A 46 0.031 -5.915 -0.844 1.00 70.32 C ATOM 721 OD1 ASP A 46 -1.125 -5.682 -1.255 1.00 34.23 O ATOM 722 OD2 ASP A 46 1.035 -5.278 -1.226 1.00 33.41 O ATOM 0 H ASP A 46 1.144 -9.056 -1.622 1.00 0.31 H new ATOM 0 HA ASP A 46 2.373 -7.079 0.190 1.00 71.00 H new ATOM 0 HB2 ASP A 46 -0.597 -7.736 0.088 1.00 73.10 H new ATOM 0 HB3 ASP A 46 0.187 -6.608 1.175 1.00 73.10 H new ATOM 727 N THR A 47 2.023 -8.647 2.189 1.00 1.40 N ATOM 728 CA THR A 47 2.149 -9.677 3.212 1.00 72.00 C ATOM 729 C THR A 47 1.724 -9.150 4.578 1.00 72.41 C ATOM 730 O THR A 47 1.911 -9.816 5.596 1.00 31.45 O ATOM 731 CB THR A 47 3.593 -10.204 3.304 1.00 3.12 C ATOM 732 OG1 THR A 47 4.507 -9.215 2.817 1.00 64.21 O ATOM 733 CG2 THR A 47 3.753 -11.488 2.504 1.00 1.13 C ATOM 0 H THR A 47 2.252 -7.706 2.508 1.00 1.40 H new ATOM 0 HA THR A 47 1.490 -10.495 2.920 1.00 72.00 H new ATOM 0 HB THR A 47 3.813 -10.417 4.350 1.00 3.12 H new ATOM 0 HG1 THR A 47 5.423 -9.557 2.880 1.00 64.21 H new ATOM 0 HG21 THR A 47 4.781 -11.841 2.584 1.00 1.13 H new ATOM 0 HG22 THR A 47 3.077 -12.248 2.896 1.00 1.13 H new ATOM 0 HG23 THR A 47 3.516 -11.297 1.457 1.00 1.13 H new ATOM 741 N TYR A 48 1.151 -7.952 4.593 1.00 73.25 N ATOM 742 CA TYR A 48 0.700 -7.335 5.835 1.00 64.53 C ATOM 743 C TYR A 48 -0.639 -7.916 6.277 1.00 73.22 C ATOM 744 O TYR A 48 -0.844 -8.208 7.454 1.00 4.23 O ATOM 745 CB TYR A 48 0.580 -5.820 5.662 1.00 61.40 C ATOM 746 CG TYR A 48 1.902 -5.093 5.762 1.00 13.33 C ATOM 747 CD1 TYR A 48 2.601 -5.044 6.962 1.00 12.02 C ATOM 748 CD2 TYR A 48 2.451 -4.453 4.658 1.00 72.10 C ATOM 749 CE1 TYR A 48 3.808 -4.380 7.059 1.00 42.20 C ATOM 750 CE2 TYR A 48 3.658 -3.788 4.745 1.00 3.11 C ATOM 751 CZ TYR A 48 4.333 -3.754 5.948 1.00 41.24 C ATOM 752 OH TYR A 48 5.536 -3.091 6.039 1.00 55.12 O ATOM 0 H TYR A 48 0.988 -7.388 3.759 1.00 73.25 H new ATOM 0 HA TYR A 48 1.440 -7.548 6.607 1.00 64.53 H new ATOM 0 HB2 TYR A 48 0.131 -5.608 4.692 1.00 61.40 H new ATOM 0 HB3 TYR A 48 -0.099 -5.429 6.420 1.00 61.40 H new ATOM 0 HD1 TYR A 48 2.193 -5.534 7.834 1.00 12.02 H new ATOM 0 HD2 TYR A 48 1.925 -4.476 3.715 1.00 72.10 H new ATOM 0 HE1 TYR A 48 4.338 -4.351 8.000 1.00 42.20 H new ATOM 0 HE2 TYR A 48 4.071 -3.297 3.876 1.00 3.11 H new ATOM 0 HH TYR A 48 5.764 -2.706 5.167 1.00 55.12 H new ATOM 762 N ASN A 49 -1.549 -8.082 5.322 1.00 11.41 N ATOM 763 CA ASN A 49 -2.870 -8.628 5.612 1.00 51.45 C ATOM 764 C ASN A 49 -2.928 -10.116 5.281 1.00 40.11 C ATOM 765 O ASN A 49 -4.002 -10.716 5.261 1.00 65.20 O ATOM 766 CB ASN A 49 -3.941 -7.875 4.818 1.00 23.53 C ATOM 767 CG ASN A 49 -4.380 -6.598 5.507 1.00 45.40 C ATOM 768 OD1 ASN A 49 -4.281 -6.472 6.728 1.00 42.34 O ATOM 769 ND2 ASN A 49 -4.868 -5.642 4.725 1.00 42.11 N ATOM 0 H ASN A 49 -1.396 -7.846 4.341 1.00 11.41 H new ATOM 0 HA ASN A 49 -3.062 -8.503 6.678 1.00 51.45 H new ATOM 0 HB2 ASN A 49 -3.554 -7.636 3.828 1.00 23.53 H new ATOM 0 HB3 ASN A 49 -4.806 -8.523 4.674 1.00 23.53 H new ATOM 0 HD21 ASN A 49 -5.179 -4.760 5.132 1.00 42.11 H new ATOM 0 HD22 ASN A 49 -4.932 -5.790 3.718 1.00 42.11 H new ATOM 776 N ASN A 50 -1.765 -10.705 5.023 1.00 42.33 N ATOM 777 CA ASN A 50 -1.683 -12.123 4.693 1.00 63.00 C ATOM 778 C ASN A 50 -2.308 -12.402 3.329 1.00 1.45 C ATOM 779 O ASN A 50 -2.406 -13.552 2.904 1.00 41.04 O ATOM 780 CB ASN A 50 -2.381 -12.959 5.767 1.00 13.13 C ATOM 781 CG ASN A 50 -3.288 -14.021 5.175 1.00 2.31 C ATOM 782 OD1 ASN A 50 -2.895 -15.178 5.031 1.00 23.52 O ATOM 783 ND2 ASN A 50 -4.508 -13.630 4.828 1.00 15.30 N ATOM 0 H ASN A 50 -0.867 -10.222 5.036 1.00 42.33 H new ATOM 0 HA ASN A 50 -0.630 -12.401 4.653 1.00 63.00 H new ATOM 0 HB2 ASN A 50 -1.630 -13.436 6.397 1.00 13.13 H new ATOM 0 HB3 ASN A 50 -2.967 -12.303 6.411 1.00 13.13 H new ATOM 0 HD21 ASN A 50 -5.162 -14.300 4.424 1.00 15.30 H new ATOM 0 HD22 ASN A 50 -4.791 -12.660 4.966 1.00 15.30 H new ATOM 790 N ALA A 51 -2.729 -11.340 2.650 1.00 61.03 N ATOM 791 CA ALA A 51 -3.342 -11.470 1.334 1.00 50.44 C ATOM 792 C ALA A 51 -2.317 -11.902 0.291 1.00 50.24 C ATOM 793 O ALA A 51 -1.159 -11.487 0.334 1.00 1.34 O ATOM 794 CB ALA A 51 -3.994 -10.157 0.924 1.00 60.44 C ATOM 0 H ALA A 51 -2.657 -10.381 2.989 1.00 61.03 H new ATOM 0 HA ALA A 51 -4.109 -12.242 1.392 1.00 50.44 H new ATOM 0 HB1 ALA A 51 -4.448 -10.268 -0.061 1.00 60.44 H new ATOM 0 HB2 ALA A 51 -4.762 -9.890 1.650 1.00 60.44 H new ATOM 0 HB3 ALA A 51 -3.239 -9.371 0.889 1.00 60.44 H new ATOM 800 N VAL A 52 -2.750 -12.739 -0.647 1.00 12.12 N ATOM 801 CA VAL A 52 -1.870 -13.227 -1.702 1.00 31.34 C ATOM 802 C VAL A 52 -1.774 -12.224 -2.845 1.00 62.04 C ATOM 803 O VAL A 52 -2.656 -11.384 -3.024 1.00 74.53 O ATOM 804 CB VAL A 52 -2.357 -14.579 -2.258 1.00 1.50 C ATOM 805 CG1 VAL A 52 -3.623 -14.393 -3.080 1.00 42.45 C ATOM 806 CG2 VAL A 52 -1.265 -15.238 -3.087 1.00 3.52 C ATOM 0 H VAL A 52 -3.705 -13.093 -0.697 1.00 12.12 H new ATOM 0 HA VAL A 52 -0.884 -13.360 -1.256 1.00 31.34 H new ATOM 0 HB VAL A 52 -2.590 -15.235 -1.419 1.00 1.50 H new ATOM 0 HG11 VAL A 52 -3.952 -15.358 -3.465 1.00 42.45 H new ATOM 0 HG12 VAL A 52 -4.405 -13.967 -2.452 1.00 42.45 H new ATOM 0 HG13 VAL A 52 -3.420 -13.721 -3.913 1.00 42.45 H new ATOM 0 HG21 VAL A 52 -1.626 -16.192 -3.472 1.00 3.52 H new ATOM 0 HG22 VAL A 52 -0.998 -14.588 -3.920 1.00 3.52 H new ATOM 0 HG23 VAL A 52 -0.387 -15.407 -2.464 1.00 3.52 H new ATOM 816 N ASP A 53 -0.697 -12.317 -3.618 1.00 21.34 N ATOM 817 CA ASP A 53 -0.485 -11.419 -4.746 1.00 53.44 C ATOM 818 C ASP A 53 -1.185 -11.942 -5.997 1.00 32.44 C ATOM 819 O ASP A 53 -0.644 -12.779 -6.720 1.00 23.34 O ATOM 820 CB ASP A 53 1.010 -11.249 -5.017 1.00 44.04 C ATOM 821 CG ASP A 53 1.857 -11.546 -3.796 1.00 24.14 C ATOM 822 OD1 ASP A 53 2.869 -12.266 -3.935 1.00 15.00 O ATOM 823 OD2 ASP A 53 1.510 -11.058 -2.700 1.00 53.02 O ATOM 0 H ASP A 53 0.043 -13.006 -3.483 1.00 21.34 H new ATOM 0 HA ASP A 53 -0.912 -10.449 -4.491 1.00 53.44 H new ATOM 0 HB2 ASP A 53 1.306 -11.911 -5.831 1.00 44.04 H new ATOM 0 HB3 ASP A 53 1.202 -10.229 -5.350 1.00 44.04 H new ATOM 828 N CYS A 54 -2.392 -11.445 -6.245 1.00 32.30 N ATOM 829 CA CYS A 54 -3.168 -11.863 -7.406 1.00 61.54 C ATOM 830 C CYS A 54 -4.271 -10.855 -7.715 1.00 61.34 C ATOM 831 O CYS A 54 -5.121 -10.572 -6.872 1.00 15.04 O ATOM 832 CB CYS A 54 -3.778 -13.246 -7.168 1.00 22.14 C ATOM 833 SG CYS A 54 -2.724 -14.628 -7.714 1.00 31.02 S ATOM 0 H CYS A 54 -2.854 -10.752 -5.657 1.00 32.30 H new ATOM 0 HA CYS A 54 -2.495 -11.913 -8.262 1.00 61.54 H new ATOM 0 HB2 CYS A 54 -3.987 -13.361 -6.104 1.00 22.14 H new ATOM 0 HB3 CYS A 54 -4.734 -13.304 -7.689 1.00 22.14 H new ATOM 838 N ASP A 55 -4.250 -10.318 -8.930 1.00 42.30 N ATOM 839 CA ASP A 55 -5.248 -9.342 -9.352 1.00 33.21 C ATOM 840 C ASP A 55 -4.905 -8.772 -10.724 1.00 44.53 C ATOM 841 O ASP A 55 -4.896 -7.555 -10.917 1.00 54.11 O ATOM 842 CB ASP A 55 -5.353 -8.212 -8.327 1.00 45.42 C ATOM 843 CG ASP A 55 -6.610 -8.307 -7.486 1.00 21.15 C ATOM 844 OD1 ASP A 55 -6.918 -7.334 -6.765 1.00 64.13 O ATOM 845 OD2 ASP A 55 -7.287 -9.354 -7.548 1.00 22.43 O ATOM 0 H ASP A 55 -3.553 -10.542 -9.640 1.00 42.30 H new ATOM 0 HA ASP A 55 -6.210 -9.850 -9.420 1.00 33.21 H new ATOM 0 HB2 ASP A 55 -4.480 -8.235 -7.674 1.00 45.42 H new ATOM 0 HB3 ASP A 55 -5.338 -7.253 -8.845 1.00 45.42 H new TER 850 ASP A 55