USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 399 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 53 LYS NZ :NH3+ 143:sc= 0.451 (180deg=0.0199) USER MOD Single : A 1 VAL N :NH3+ 180:sc=-0.00185 (180deg=-0.00185) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= 1.15 (180deg=0.826) USER MOD Single : A 6 SER OG : rot 180:sc= 0.525 USER MOD Single : A 7 HIS : no HD1:sc= 0.0297 K(o=0.03,f=-0.94) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.428 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.673 K(o=0.67,f=-3.6!) USER MOD Single : A 24 THR OG1 : rot -160:sc= 0.728 USER MOD Single : A 27 GLN : amide:sc= 0.748 K(o=0.75,f=-2.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 105:sc= 1.64 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.293 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.437 -9.261 16.445 1.00 7.78 N ATOM 2 CA VAL A 1 8.433 -9.437 14.974 1.00 7.61 C ATOM 3 C VAL A 1 8.543 -8.109 14.246 1.00 6.70 C ATOM 4 O VAL A 1 7.830 -7.171 14.593 1.00 7.01 O ATOM 5 CB VAL A 1 7.209 -10.197 14.435 1.00 8.78 C ATOM 6 CG1 VAL A 1 7.389 -11.693 14.672 1.00 10.04 C ATOM 7 CG2 VAL A 1 5.860 -9.734 15.003 1.00 9.65 C ATOM 0 H1 VAL A 1 8.360 -10.190 16.906 1.00 7.78 H new ATOM 0 H2 VAL A 1 9.323 -8.802 16.737 1.00 7.78 H new ATOM 0 H3 VAL A 1 7.630 -8.668 16.726 1.00 7.78 H new ATOM 0 HA VAL A 1 9.314 -10.047 14.775 1.00 7.61 H new ATOM 0 HB VAL A 1 7.166 -9.972 13.369 1.00 8.78 H new ATOM 0 HG11 VAL A 1 6.521 -12.229 14.289 1.00 10.04 H new ATOM 0 HG12 VAL A 1 8.285 -12.038 14.156 1.00 10.04 H new ATOM 0 HG13 VAL A 1 7.490 -11.882 15.741 1.00 10.04 H new ATOM 0 HG21 VAL A 1 5.058 -10.327 14.565 1.00 9.65 H new ATOM 0 HG22 VAL A 1 5.857 -9.863 16.085 1.00 9.65 H new ATOM 0 HG23 VAL A 1 5.706 -8.682 14.763 1.00 9.65 H new ATOM 19 N THR A 2 9.368 -8.025 13.198 1.00 6.03 N ATOM 20 CA THR A 2 9.492 -6.809 12.368 1.00 5.37 C ATOM 21 C THR A 2 8.286 -6.654 11.429 1.00 5.22 C ATOM 22 O THR A 2 8.264 -7.249 10.344 1.00 5.74 O ATOM 23 CB THR A 2 10.805 -6.803 11.561 1.00 5.52 C ATOM 24 OG1 THR A 2 11.906 -7.102 12.391 1.00 5.87 O ATOM 25 CG2 THR A 2 11.093 -5.442 10.928 1.00 5.77 C ATOM 0 H THR A 2 9.969 -8.792 12.897 1.00 6.03 H new ATOM 0 HA THR A 2 9.512 -5.957 13.048 1.00 5.37 H new ATOM 0 HB THR A 2 10.675 -7.555 10.783 1.00 5.52 H new ATOM 0 HG1 THR A 2 12.729 -7.095 11.858 1.00 5.87 H new ATOM 0 HG21 THR A 2 12.029 -5.491 10.371 1.00 5.77 H new ATOM 0 HG22 THR A 2 10.281 -5.176 10.251 1.00 5.77 H new ATOM 0 HG23 THR A 2 11.175 -4.687 11.710 1.00 5.77 H new ATOM 33 N LYS A 3 7.263 -5.890 11.844 1.00 5.08 N ATOM 34 CA LYS A 3 6.024 -5.620 11.081 1.00 5.20 C ATOM 35 C LYS A 3 5.520 -4.187 11.333 1.00 4.18 C ATOM 36 O LYS A 3 5.576 -3.708 12.467 1.00 4.76 O ATOM 37 CB LYS A 3 4.913 -6.650 11.412 1.00 7.11 C ATOM 38 CG LYS A 3 5.352 -8.124 11.300 1.00 8.47 C ATOM 39 CD LYS A 3 4.188 -9.124 11.249 1.00 9.94 C ATOM 40 CE LYS A 3 4.733 -10.561 11.347 1.00 11.64 C ATOM 41 NZ LYS A 3 3.747 -11.589 10.937 1.00 13.25 N ATOM 0 H LYS A 3 7.272 -5.425 12.752 1.00 5.08 H new ATOM 0 HA LYS A 3 6.269 -5.720 10.023 1.00 5.20 H new ATOM 0 HB2 LYS A 3 4.556 -6.467 12.425 1.00 7.11 H new ATOM 0 HB3 LYS A 3 4.070 -6.484 10.742 1.00 7.11 H new ATOM 0 HG2 LYS A 3 5.959 -8.244 10.403 1.00 8.47 H new ATOM 0 HG3 LYS A 3 5.989 -8.368 12.150 1.00 8.47 H new ATOM 0 HD2 LYS A 3 3.494 -8.931 12.067 1.00 9.94 H new ATOM 0 HD3 LYS A 3 3.629 -8.999 10.322 1.00 9.94 H new ATOM 0 HE2 LYS A 3 5.621 -10.649 10.722 1.00 11.64 H new ATOM 0 HE3 LYS A 3 5.045 -10.755 12.373 1.00 11.64 H new ATOM 0 HZ1 LYS A 3 4.173 -12.534 11.025 1.00 13.25 H new ATOM 0 HZ2 LYS A 3 2.908 -11.529 11.549 1.00 13.25 H new ATOM 0 HZ3 LYS A 3 3.467 -11.427 9.949 1.00 13.25 H new ATOM 55 N LYS A 4 5.007 -3.521 10.292 1.00 3.47 N ATOM 56 CA LYS A 4 4.573 -2.107 10.274 1.00 2.78 C ATOM 57 C LYS A 4 3.130 -2.008 9.755 1.00 3.56 C ATOM 58 O LYS A 4 2.749 -2.764 8.862 1.00 4.84 O ATOM 59 CB LYS A 4 5.592 -1.342 9.402 1.00 2.67 C ATOM 60 CG LYS A 4 5.363 0.158 9.167 1.00 4.09 C ATOM 61 CD LYS A 4 5.834 1.025 10.334 1.00 5.59 C ATOM 62 CE LYS A 4 5.615 2.505 9.997 1.00 7.62 C ATOM 63 NZ LYS A 4 6.042 3.388 11.104 1.00 9.44 N ATOM 0 H LYS A 4 4.874 -3.973 9.387 1.00 3.47 H new ATOM 0 HA LYS A 4 4.557 -1.664 11.270 1.00 2.78 H new ATOM 0 HB2 LYS A 4 6.575 -1.462 9.857 1.00 2.67 H new ATOM 0 HB3 LYS A 4 5.630 -1.830 8.428 1.00 2.67 H new ATOM 0 HG2 LYS A 4 5.887 0.462 8.261 1.00 4.09 H new ATOM 0 HG3 LYS A 4 4.301 0.335 8.996 1.00 4.09 H new ATOM 0 HD2 LYS A 4 5.286 0.763 11.239 1.00 5.59 H new ATOM 0 HD3 LYS A 4 6.889 0.840 10.535 1.00 5.59 H new ATOM 0 HE2 LYS A 4 6.171 2.759 9.094 1.00 7.62 H new ATOM 0 HE3 LYS A 4 4.561 2.677 9.781 1.00 7.62 H new ATOM 0 HZ1 LYS A 4 6.203 4.349 10.740 1.00 9.44 H new ATOM 0 HZ2 LYS A 4 5.301 3.414 11.833 1.00 9.44 H new ATOM 0 HZ3 LYS A 4 6.923 3.023 11.519 1.00 9.44 H new ATOM 77 N ALA A 5 2.311 -1.116 10.316 1.00 3.92 N ATOM 78 CA ALA A 5 0.891 -0.987 9.972 1.00 4.99 C ATOM 79 C ALA A 5 0.348 0.446 10.185 1.00 3.62 C ATOM 80 O ALA A 5 -0.585 0.669 10.973 1.00 3.98 O ATOM 81 CB ALA A 5 0.104 -2.050 10.750 1.00 7.36 C ATOM 0 H ALA A 5 2.617 -0.455 11.030 1.00 3.92 H new ATOM 0 HA ALA A 5 0.764 -1.164 8.904 1.00 4.99 H new ATOM 0 HB1 ALA A 5 -0.955 -1.969 10.507 1.00 7.36 H new ATOM 0 HB2 ALA A 5 0.464 -3.042 10.477 1.00 7.36 H new ATOM 0 HB3 ALA A 5 0.243 -1.895 11.820 1.00 7.36 H new ATOM 87 N SER A 6 0.909 1.423 9.459 1.00 2.98 N ATOM 88 CA SER A 6 0.462 2.826 9.466 1.00 2.14 C ATOM 89 C SER A 6 0.255 3.416 8.068 1.00 1.77 C ATOM 90 O SER A 6 1.201 3.802 7.381 1.00 1.78 O ATOM 91 CB SER A 6 1.429 3.695 10.269 1.00 2.63 C ATOM 92 OG SER A 6 0.974 5.038 10.250 1.00 2.91 O ATOM 0 H SER A 6 1.701 1.259 8.838 1.00 2.98 H new ATOM 0 HA SER A 6 -0.517 2.825 9.945 1.00 2.14 H new ATOM 0 HB2 SER A 6 1.494 3.335 11.296 1.00 2.63 H new ATOM 0 HB3 SER A 6 2.431 3.632 9.845 1.00 2.63 H new ATOM 0 HG SER A 6 1.590 5.599 10.765 1.00 2.91 H new ATOM 98 N HIS A 7 -1.014 3.632 7.715 1.00 1.66 N ATOM 99 CA HIS A 7 -1.488 4.381 6.542 1.00 1.51 C ATOM 100 C HIS A 7 -1.045 5.850 6.524 1.00 1.42 C ATOM 101 O HIS A 7 -1.208 6.524 5.504 1.00 1.71 O ATOM 102 CB HIS A 7 -3.030 4.327 6.508 1.00 1.96 C ATOM 103 CG HIS A 7 -3.700 5.072 7.643 1.00 2.38 C ATOM 104 ND1 HIS A 7 -3.527 4.792 9.002 1.00 2.51 N ATOM 105 CD2 HIS A 7 -4.557 6.129 7.522 1.00 3.43 C ATOM 106 CE1 HIS A 7 -4.277 5.687 9.666 1.00 3.01 C ATOM 107 NE2 HIS A 7 -4.907 6.499 8.804 1.00 3.62 N ATOM 0 H HIS A 7 -1.787 3.268 8.272 1.00 1.66 H new ATOM 0 HA HIS A 7 -1.043 3.908 5.666 1.00 1.51 H new ATOM 0 HB2 HIS A 7 -3.377 4.741 5.561 1.00 1.96 H new ATOM 0 HB3 HIS A 7 -3.347 3.284 6.535 1.00 1.96 H new ATOM 0 HD2 HIS A 7 -4.894 6.585 6.603 1.00 3.43 H new ATOM 0 HE1 HIS A 7 -4.361 5.745 10.741 1.00 3.01 H new ATOM 0 HE2 HIS A 7 -5.538 7.261 9.054 1.00 3.62 H new ATOM 115 N LYS A 8 -0.535 6.362 7.648 1.00 1.74 N ATOM 116 CA LYS A 8 -0.292 7.793 7.891 1.00 2.07 C ATOM 117 C LYS A 8 1.186 8.156 8.025 1.00 2.12 C ATOM 118 O LYS A 8 1.572 9.235 7.590 1.00 2.27 O ATOM 119 CB LYS A 8 -1.155 8.248 9.086 1.00 2.67 C ATOM 120 CG LYS A 8 -1.353 9.772 9.209 1.00 3.29 C ATOM 121 CD LYS A 8 -1.936 10.408 7.938 1.00 3.70 C ATOM 122 CE LYS A 8 -2.330 11.871 8.151 1.00 4.67 C ATOM 123 NZ LYS A 8 -2.720 12.493 6.863 1.00 5.88 N ATOM 0 H LYS A 8 -0.271 5.777 8.440 1.00 1.74 H new ATOM 0 HA LYS A 8 -0.600 8.351 7.007 1.00 2.07 H new ATOM 0 HB2 LYS A 8 -2.134 7.776 9.007 1.00 2.67 H new ATOM 0 HB3 LYS A 8 -0.697 7.882 10.005 1.00 2.67 H new ATOM 0 HG2 LYS A 8 -2.016 9.980 10.049 1.00 3.29 H new ATOM 0 HG3 LYS A 8 -0.395 10.240 9.436 1.00 3.29 H new ATOM 0 HD2 LYS A 8 -1.203 10.344 7.133 1.00 3.70 H new ATOM 0 HD3 LYS A 8 -2.810 9.841 7.619 1.00 3.70 H new ATOM 0 HE2 LYS A 8 -3.158 11.932 8.857 1.00 4.67 H new ATOM 0 HE3 LYS A 8 -1.496 12.419 8.589 1.00 4.67 H new ATOM 0 HZ1 LYS A 8 -2.985 13.486 7.023 1.00 5.88 H new ATOM 0 HZ2 LYS A 8 -1.919 12.451 6.201 1.00 5.88 H new ATOM 0 HZ3 LYS A 8 -3.530 11.979 6.461 1.00 5.88 H new ATOM 137 N ASP A 9 2.028 7.246 8.518 1.00 2.17 N ATOM 138 CA ASP A 9 3.489 7.375 8.400 1.00 2.37 C ATOM 139 C ASP A 9 3.963 6.948 6.998 1.00 1.95 C ATOM 140 O ASP A 9 4.760 7.650 6.371 1.00 2.09 O ATOM 141 CB ASP A 9 4.176 6.572 9.518 1.00 2.85 C ATOM 142 CG ASP A 9 5.670 6.892 9.677 1.00 3.82 C ATOM 143 OD1 ASP A 9 6.453 5.946 9.937 1.00 4.76 O ATOM 144 OD2 ASP A 9 6.064 8.081 9.580 1.00 4.38 O ATOM 0 H ASP A 9 1.724 6.404 9.007 1.00 2.17 H new ATOM 0 HA ASP A 9 3.770 8.421 8.522 1.00 2.37 H new ATOM 0 HB2 ASP A 9 3.668 6.771 10.462 1.00 2.85 H new ATOM 0 HB3 ASP A 9 4.061 5.508 9.313 1.00 2.85 H new ATOM 149 N ALA A 10 3.403 5.853 6.462 1.00 1.57 N ATOM 150 CA ALA A 10 3.673 5.392 5.098 1.00 1.32 C ATOM 151 C ALA A 10 2.919 6.196 4.019 1.00 1.09 C ATOM 152 O ALA A 10 3.280 6.146 2.847 1.00 1.18 O ATOM 153 CB ALA A 10 3.343 3.900 5.005 1.00 1.45 C ATOM 0 H ALA A 10 2.746 5.260 6.969 1.00 1.57 H new ATOM 0 HA ALA A 10 4.731 5.557 4.895 1.00 1.32 H new ATOM 0 HB1 ALA A 10 3.540 3.546 3.993 1.00 1.45 H new ATOM 0 HB2 ALA A 10 3.962 3.346 5.711 1.00 1.45 H new ATOM 0 HB3 ALA A 10 2.291 3.744 5.245 1.00 1.45 H new ATOM 159 N GLY A 11 1.857 6.925 4.385 1.00 1.23 N ATOM 160 CA GLY A 11 1.072 7.737 3.448 1.00 1.67 C ATOM 161 C GLY A 11 0.326 6.912 2.391 1.00 1.40 C ATOM 162 O GLY A 11 0.519 7.131 1.201 1.00 1.47 O ATOM 0 H GLY A 11 1.517 6.968 5.346 1.00 1.23 H new ATOM 0 HA2 GLY A 11 0.350 8.328 4.011 1.00 1.67 H new ATOM 0 HA3 GLY A 11 1.737 8.440 2.945 1.00 1.67 H new ATOM 166 N TYR A 12 -0.495 5.939 2.803 1.00 1.36 N ATOM 167 CA TYR A 12 -1.391 5.172 1.919 1.00 1.30 C ATOM 168 C TYR A 12 -2.633 5.984 1.552 1.00 1.43 C ATOM 169 O TYR A 12 -3.312 6.542 2.423 1.00 1.90 O ATOM 170 CB TYR A 12 -1.737 3.822 2.554 1.00 1.46 C ATOM 171 CG TYR A 12 -2.868 3.029 1.920 1.00 2.39 C ATOM 172 CD1 TYR A 12 -2.598 2.098 0.900 1.00 3.92 C ATOM 173 CD2 TYR A 12 -4.183 3.156 2.418 1.00 2.96 C ATOM 174 CE1 TYR A 12 -3.628 1.281 0.397 1.00 5.13 C ATOM 175 CE2 TYR A 12 -5.216 2.341 1.914 1.00 4.02 C ATOM 176 CZ TYR A 12 -4.940 1.391 0.906 1.00 4.91 C ATOM 177 OH TYR A 12 -5.915 0.549 0.466 1.00 6.20 O ATOM 0 H TYR A 12 -0.559 5.654 3.780 1.00 1.36 H new ATOM 0 HA TYR A 12 -0.871 4.967 0.983 1.00 1.30 H new ATOM 0 HB2 TYR A 12 -0.840 3.202 2.541 1.00 1.46 H new ATOM 0 HB3 TYR A 12 -1.990 3.995 3.600 1.00 1.46 H new ATOM 0 HD1 TYR A 12 -1.598 2.010 0.502 1.00 3.92 H new ATOM 0 HD2 TYR A 12 -4.398 3.881 3.189 1.00 2.96 H new ATOM 0 HE1 TYR A 12 -3.413 0.566 -0.383 1.00 5.13 H new ATOM 0 HE2 TYR A 12 -6.220 2.443 2.299 1.00 4.02 H new ATOM 0 HH TYR A 12 -6.758 0.760 0.919 1.00 6.20 H new ATOM 187 N GLN A 13 -2.911 6.063 0.252 1.00 1.17 N ATOM 188 CA GLN A 13 -3.950 6.918 -0.321 1.00 1.31 C ATOM 189 C GLN A 13 -4.825 6.137 -1.318 1.00 1.28 C ATOM 190 O GLN A 13 -4.990 4.923 -1.192 1.00 1.93 O ATOM 191 CB GLN A 13 -3.313 8.171 -0.944 1.00 1.61 C ATOM 192 CG GLN A 13 -2.343 8.948 -0.043 1.00 2.37 C ATOM 193 CD GLN A 13 -1.977 10.311 -0.626 1.00 2.54 C ATOM 194 OE1 GLN A 13 -2.284 10.642 -1.769 1.00 2.25 O ATOM 195 NE2 GLN A 13 -1.306 11.146 0.133 1.00 3.74 N ATOM 0 H GLN A 13 -2.407 5.521 -0.450 1.00 1.17 H new ATOM 0 HA GLN A 13 -4.618 7.251 0.473 1.00 1.31 H new ATOM 0 HB2 GLN A 13 -2.780 7.873 -1.847 1.00 1.61 H new ATOM 0 HB3 GLN A 13 -4.111 8.846 -1.253 1.00 1.61 H new ATOM 0 HG2 GLN A 13 -2.794 9.085 0.940 1.00 2.37 H new ATOM 0 HG3 GLN A 13 -1.436 8.361 0.101 1.00 2.37 H new ATOM 0 HE21 GLN A 13 -1.048 10.877 1.083 1.00 3.74 H new ATOM 0 HE22 GLN A 13 -1.043 12.063 -0.227 1.00 3.74 H new ATOM 204 N GLU A 14 -5.462 6.839 -2.256 1.00 1.12 N ATOM 205 CA GLU A 14 -6.517 6.312 -3.130 1.00 1.23 C ATOM 206 C GLU A 14 -6.189 6.364 -4.633 1.00 1.40 C ATOM 207 O GLU A 14 -6.976 5.859 -5.437 1.00 1.69 O ATOM 208 CB GLU A 14 -7.834 7.036 -2.807 1.00 1.44 C ATOM 209 CG GLU A 14 -7.774 8.538 -3.108 1.00 2.75 C ATOM 210 CD GLU A 14 -9.055 9.254 -2.673 1.00 3.31 C ATOM 211 OE1 GLU A 14 -8.970 10.163 -1.809 1.00 4.60 O ATOM 212 OE2 GLU A 14 -10.145 8.963 -3.223 1.00 3.13 O ATOM 0 H GLU A 14 -5.253 7.821 -2.436 1.00 1.12 H new ATOM 0 HA GLU A 14 -6.610 5.247 -2.919 1.00 1.23 H new ATOM 0 HB2 GLU A 14 -8.642 6.586 -3.384 1.00 1.44 H new ATOM 0 HB3 GLU A 14 -8.075 6.890 -1.754 1.00 1.44 H new ATOM 0 HG2 GLU A 14 -6.919 8.978 -2.595 1.00 2.75 H new ATOM 0 HG3 GLU A 14 -7.617 8.689 -4.176 1.00 2.75 H new ATOM 219 N SER A 15 -5.056 6.954 -5.024 1.00 1.46 N ATOM 220 CA SER A 15 -4.562 7.011 -6.406 1.00 1.77 C ATOM 221 C SER A 15 -3.101 6.524 -6.465 1.00 1.63 C ATOM 222 O SER A 15 -2.260 7.092 -5.756 1.00 1.74 O ATOM 223 CB SER A 15 -4.686 8.449 -6.931 1.00 2.14 C ATOM 224 OG SER A 15 -4.690 8.467 -8.346 1.00 3.13 O ATOM 0 H SER A 15 -4.434 7.422 -4.365 1.00 1.46 H new ATOM 0 HA SER A 15 -5.161 6.355 -7.038 1.00 1.77 H new ATOM 0 HB2 SER A 15 -5.603 8.901 -6.554 1.00 2.14 H new ATOM 0 HB3 SER A 15 -3.857 9.051 -6.557 1.00 2.14 H new ATOM 0 HG SER A 15 -4.771 9.391 -8.661 1.00 3.13 H new ATOM 230 N PRO A 16 -2.762 5.488 -7.262 1.00 1.48 N ATOM 231 CA PRO A 16 -1.384 5.006 -7.412 1.00 1.40 C ATOM 232 C PRO A 16 -0.443 5.981 -8.138 1.00 1.47 C ATOM 233 O PRO A 16 -0.877 6.890 -8.849 1.00 1.59 O ATOM 234 CB PRO A 16 -1.484 3.680 -8.179 1.00 1.48 C ATOM 235 CG PRO A 16 -2.904 3.209 -7.895 1.00 1.52 C ATOM 236 CD PRO A 16 -3.681 4.522 -7.853 1.00 1.51 C ATOM 0 HA PRO A 16 -0.938 4.894 -6.424 1.00 1.40 H new ATOM 0 HB2 PRO A 16 -1.314 3.820 -9.246 1.00 1.48 H new ATOM 0 HB3 PRO A 16 -0.745 2.958 -7.831 1.00 1.48 H new ATOM 0 HG2 PRO A 16 -3.274 2.542 -8.674 1.00 1.52 H new ATOM 0 HG3 PRO A 16 -2.971 2.666 -6.952 1.00 1.52 H new ATOM 0 HD2 PRO A 16 -3.988 4.830 -8.852 1.00 1.51 H new ATOM 0 HD3 PRO A 16 -4.588 4.425 -7.256 1.00 1.51 H new ATOM 244 N ASN A 17 0.865 5.735 -8.038 1.00 1.60 N ATOM 245 CA ASN A 17 1.876 6.367 -8.891 1.00 2.05 C ATOM 246 C ASN A 17 1.783 5.814 -10.333 1.00 2.37 C ATOM 247 O ASN A 17 1.328 4.689 -10.543 1.00 3.12 O ATOM 248 CB ASN A 17 3.246 6.108 -8.238 1.00 2.53 C ATOM 249 CG ASN A 17 4.420 6.657 -9.020 1.00 3.29 C ATOM 250 OD1 ASN A 17 4.945 5.990 -9.901 1.00 3.97 O ATOM 251 ND2 ASN A 17 4.865 7.864 -8.763 1.00 3.73 N ATOM 0 H ASN A 17 1.257 5.085 -7.356 1.00 1.60 H new ATOM 0 HA ASN A 17 1.719 7.442 -8.974 1.00 2.05 H new ATOM 0 HB2 ASN A 17 3.250 6.549 -7.241 1.00 2.53 H new ATOM 0 HB3 ASN A 17 3.378 5.033 -8.112 1.00 2.53 H new ATOM 0 HD21 ASN A 17 5.647 8.244 -9.297 1.00 3.73 H new ATOM 0 HD22 ASN A 17 4.429 8.423 -8.029 1.00 3.73 H new ATOM 258 N GLY A 18 2.258 6.556 -11.342 1.00 2.30 N ATOM 259 CA GLY A 18 2.236 6.113 -12.748 1.00 2.61 C ATOM 260 C GLY A 18 3.000 4.806 -13.030 1.00 2.45 C ATOM 261 O GLY A 18 2.691 4.113 -14.006 1.00 3.33 O ATOM 0 H GLY A 18 2.669 7.480 -11.210 1.00 2.30 H new ATOM 0 HA2 GLY A 18 1.199 5.984 -13.056 1.00 2.61 H new ATOM 0 HA3 GLY A 18 2.657 6.904 -13.369 1.00 2.61 H new ATOM 265 N ALA A 19 3.945 4.432 -12.159 1.00 1.79 N ATOM 266 CA ALA A 19 4.713 3.189 -12.233 1.00 1.78 C ATOM 267 C ALA A 19 4.507 2.225 -11.045 1.00 1.57 C ATOM 268 O ALA A 19 4.874 1.052 -11.170 1.00 1.94 O ATOM 269 CB ALA A 19 6.191 3.564 -12.413 1.00 2.07 C ATOM 0 H ALA A 19 4.203 5.008 -11.357 1.00 1.79 H new ATOM 0 HA ALA A 19 4.344 2.619 -13.086 1.00 1.78 H new ATOM 0 HB1 ALA A 19 6.792 2.657 -12.472 1.00 2.07 H new ATOM 0 HB2 ALA A 19 6.311 4.139 -13.331 1.00 2.07 H new ATOM 0 HB3 ALA A 19 6.520 4.163 -11.564 1.00 2.07 H new ATOM 275 N LYS A 20 3.945 2.665 -9.907 1.00 1.51 N ATOM 276 CA LYS A 20 3.906 1.886 -8.648 1.00 1.41 C ATOM 277 C LYS A 20 2.534 1.908 -7.956 1.00 1.29 C ATOM 278 O LYS A 20 1.939 2.968 -7.762 1.00 1.78 O ATOM 279 CB LYS A 20 5.026 2.351 -7.689 1.00 1.76 C ATOM 280 CG LYS A 20 6.440 2.171 -8.274 1.00 2.23 C ATOM 281 CD LYS A 20 7.546 2.650 -7.323 1.00 2.70 C ATOM 282 CE LYS A 20 8.895 2.568 -8.050 1.00 3.35 C ATOM 283 NZ LYS A 20 9.998 3.200 -7.289 1.00 4.44 N ATOM 0 H LYS A 20 3.500 3.579 -9.829 1.00 1.51 H new ATOM 0 HA LYS A 20 4.082 0.845 -8.921 1.00 1.41 H new ATOM 0 HB2 LYS A 20 4.872 3.402 -7.444 1.00 1.76 H new ATOM 0 HB3 LYS A 20 4.952 1.792 -6.756 1.00 1.76 H new ATOM 0 HG2 LYS A 20 6.600 1.118 -8.508 1.00 2.23 H new ATOM 0 HG3 LYS A 20 6.512 2.720 -9.213 1.00 2.23 H new ATOM 0 HD2 LYS A 20 7.351 3.674 -7.003 1.00 2.70 H new ATOM 0 HD3 LYS A 20 7.564 2.034 -6.424 1.00 2.70 H new ATOM 0 HE2 LYS A 20 9.140 1.522 -8.234 1.00 3.35 H new ATOM 0 HE3 LYS A 20 8.808 3.051 -9.023 1.00 3.35 H new ATOM 0 HZ1 LYS A 20 10.884 3.115 -7.827 1.00 4.44 H new ATOM 0 HZ2 LYS A 20 9.782 4.205 -7.135 1.00 4.44 H new ATOM 0 HZ3 LYS A 20 10.104 2.724 -6.371 1.00 4.44 H new ATOM 297 N ARG A 21 2.080 0.725 -7.527 1.00 0.90 N ATOM 298 CA ARG A 21 0.899 0.472 -6.681 1.00 0.84 C ATOM 299 C ARG A 21 1.251 -0.388 -5.472 1.00 0.58 C ATOM 300 O ARG A 21 2.404 -0.796 -5.312 1.00 0.90 O ATOM 301 CB ARG A 21 -0.258 -0.086 -7.539 1.00 1.19 C ATOM 302 CG ARG A 21 -0.210 -1.612 -7.785 1.00 1.29 C ATOM 303 CD ARG A 21 -1.423 -2.147 -8.568 1.00 1.96 C ATOM 304 NE ARG A 21 -1.600 -1.479 -9.866 1.00 2.19 N ATOM 305 CZ ARG A 21 -2.535 -1.703 -10.767 1.00 3.01 C ATOM 306 NH1 ARG A 21 -3.415 -2.654 -10.684 1.00 3.57 N ATOM 307 NH2 ARG A 21 -2.607 -0.949 -11.815 1.00 4.09 N ATOM 0 H ARG A 21 2.557 -0.142 -7.776 1.00 0.90 H new ATOM 0 HA ARG A 21 0.546 1.414 -6.261 1.00 0.84 H new ATOM 0 HB2 ARG A 21 -1.202 0.159 -7.053 1.00 1.19 H new ATOM 0 HB3 ARG A 21 -0.254 0.423 -8.503 1.00 1.19 H new ATOM 0 HG2 ARG A 21 0.701 -1.855 -8.332 1.00 1.29 H new ATOM 0 HG3 ARG A 21 -0.152 -2.125 -6.825 1.00 1.29 H new ATOM 0 HD2 ARG A 21 -1.303 -3.218 -8.729 1.00 1.96 H new ATOM 0 HD3 ARG A 21 -2.324 -2.014 -7.969 1.00 1.96 H new ATOM 0 HE ARG A 21 -0.918 -0.756 -10.096 1.00 2.19 H new ATOM 0 HH11 ARG A 21 -3.410 -3.285 -9.883 1.00 3.57 H new ATOM 0 HH12 ARG A 21 -4.112 -2.770 -11.420 1.00 3.57 H new ATOM 0 HH21 ARG A 21 -1.942 -0.186 -11.941 1.00 4.09 H new ATOM 0 HH22 ARG A 21 -3.329 -1.118 -12.516 1.00 4.09 H new ATOM 321 N CYS A 22 0.264 -0.672 -4.625 1.00 0.54 N ATOM 322 CA CYS A 22 0.408 -1.621 -3.528 1.00 0.70 C ATOM 323 C CYS A 22 0.812 -3.012 -4.059 1.00 1.15 C ATOM 324 O CYS A 22 0.023 -3.721 -4.692 1.00 1.39 O ATOM 325 CB CYS A 22 -0.891 -1.612 -2.723 1.00 0.68 C ATOM 326 SG CYS A 22 -1.078 -0.127 -1.716 1.00 0.61 S ATOM 0 H CYS A 22 -0.662 -0.247 -4.682 1.00 0.54 H new ATOM 0 HA CYS A 22 1.217 -1.333 -2.857 1.00 0.70 H new ATOM 0 HB2 CYS A 22 -1.737 -1.692 -3.406 1.00 0.68 H new ATOM 0 HB3 CYS A 22 -0.919 -2.490 -2.077 1.00 0.68 H new ATOM 331 N GLY A 23 2.077 -3.379 -3.833 1.00 1.99 N ATOM 332 CA GLY A 23 2.729 -4.577 -4.374 1.00 2.56 C ATOM 333 C GLY A 23 3.852 -4.319 -5.383 1.00 2.57 C ATOM 334 O GLY A 23 4.685 -5.206 -5.569 1.00 3.09 O ATOM 0 H GLY A 23 2.701 -2.827 -3.244 1.00 1.99 H new ATOM 0 HA2 GLY A 23 3.136 -5.154 -3.544 1.00 2.56 H new ATOM 0 HA3 GLY A 23 1.971 -5.197 -4.852 1.00 2.56 H new ATOM 338 N THR A 24 3.982 -3.111 -5.941 1.00 2.21 N ATOM 339 CA THR A 24 5.195 -2.668 -6.673 1.00 2.45 C ATOM 340 C THR A 24 6.260 -2.099 -5.721 1.00 2.33 C ATOM 341 O THR A 24 7.441 -2.023 -6.054 1.00 2.63 O ATOM 342 CB THR A 24 4.876 -1.618 -7.751 1.00 2.99 C ATOM 343 OG1 THR A 24 3.549 -1.697 -8.223 1.00 2.97 O ATOM 344 CG2 THR A 24 5.790 -1.754 -8.965 1.00 3.52 C ATOM 0 H THR A 24 3.250 -2.402 -5.903 1.00 2.21 H new ATOM 0 HA THR A 24 5.588 -3.561 -7.160 1.00 2.45 H new ATOM 0 HB THR A 24 5.031 -0.660 -7.254 1.00 2.99 H new ATOM 0 HG1 THR A 24 3.484 -1.252 -9.094 1.00 2.97 H new ATOM 0 HG21 THR A 24 5.531 -0.994 -9.702 1.00 3.52 H new ATOM 0 HG22 THR A 24 6.827 -1.622 -8.656 1.00 3.52 H new ATOM 0 HG23 THR A 24 5.666 -2.743 -9.405 1.00 3.52 H new ATOM 352 N CYS A 25 5.852 -1.784 -4.487 1.00 2.11 N ATOM 353 CA CYS A 25 6.694 -1.729 -3.291 1.00 1.97 C ATOM 354 C CYS A 25 7.275 -3.106 -2.903 1.00 1.65 C ATOM 355 O CYS A 25 8.268 -3.194 -2.174 1.00 3.03 O ATOM 356 CB CYS A 25 5.750 -1.255 -2.184 1.00 1.86 C ATOM 357 SG CYS A 25 4.381 -2.430 -2.055 1.00 0.84 S ATOM 0 H CYS A 25 4.880 -1.550 -4.287 1.00 2.11 H new ATOM 0 HA CYS A 25 7.552 -1.077 -3.457 1.00 1.97 H new ATOM 0 HB2 CYS A 25 6.282 -1.188 -1.235 1.00 1.86 H new ATOM 0 HB3 CYS A 25 5.373 -0.257 -2.409 1.00 1.86 H new ATOM 362 N ARG A 26 6.621 -4.175 -3.386 1.00 1.59 N ATOM 363 CA ARG A 26 6.759 -5.595 -3.014 1.00 2.41 C ATOM 364 C ARG A 26 6.334 -5.933 -1.576 1.00 1.98 C ATOM 365 O ARG A 26 6.777 -6.935 -1.012 1.00 2.47 O ATOM 366 CB ARG A 26 8.127 -6.145 -3.448 1.00 3.69 C ATOM 367 CG ARG A 26 8.448 -5.790 -4.915 1.00 4.47 C ATOM 368 CD ARG A 26 9.525 -6.697 -5.503 1.00 5.02 C ATOM 369 NE ARG A 26 10.832 -6.538 -4.838 1.00 4.52 N ATOM 370 CZ ARG A 26 11.341 -7.277 -3.869 1.00 4.44 C ATOM 371 NH1 ARG A 26 10.772 -8.346 -3.392 1.00 4.99 N ATOM 372 NH2 ARG A 26 12.467 -6.945 -3.317 1.00 4.56 N ATOM 0 H ARG A 26 5.917 -4.057 -4.114 1.00 1.59 H new ATOM 0 HA ARG A 26 6.015 -6.147 -3.588 1.00 2.41 H new ATOM 0 HB2 ARG A 26 8.904 -5.742 -2.798 1.00 3.69 H new ATOM 0 HB3 ARG A 26 8.139 -7.228 -3.325 1.00 3.69 H new ATOM 0 HG2 ARG A 26 7.541 -5.870 -5.514 1.00 4.47 H new ATOM 0 HG3 ARG A 26 8.777 -4.753 -4.973 1.00 4.47 H new ATOM 0 HD2 ARG A 26 9.204 -7.735 -5.420 1.00 5.02 H new ATOM 0 HD3 ARG A 26 9.635 -6.481 -6.566 1.00 5.02 H new ATOM 0 HE ARG A 26 11.412 -5.765 -5.166 1.00 4.52 H new ATOM 0 HH11 ARG A 26 9.877 -8.659 -3.769 1.00 4.99 H new ATOM 0 HH12 ARG A 26 11.221 -8.871 -2.642 1.00 4.99 H new ATOM 0 HH21 ARG A 26 12.962 -6.111 -3.631 1.00 4.56 H new ATOM 0 HH22 ARG A 26 12.857 -7.518 -2.569 1.00 4.56 H new ATOM 386 N GLN A 27 5.455 -5.104 -1.002 1.00 1.47 N ATOM 387 CA GLN A 27 4.959 -5.191 0.380 1.00 1.68 C ATOM 388 C GLN A 27 3.454 -5.553 0.488 1.00 1.63 C ATOM 389 O GLN A 27 2.929 -5.717 1.591 1.00 2.67 O ATOM 390 CB GLN A 27 5.255 -3.858 1.086 1.00 2.51 C ATOM 391 CG GLN A 27 6.698 -3.329 0.993 1.00 3.49 C ATOM 392 CD GLN A 27 7.805 -4.340 1.290 1.00 3.55 C ATOM 393 OE1 GLN A 27 7.872 -4.964 2.342 1.00 3.33 O ATOM 394 NE2 GLN A 27 8.728 -4.553 0.380 1.00 4.67 N ATOM 0 H GLN A 27 5.050 -4.317 -1.510 1.00 1.47 H new ATOM 0 HA GLN A 27 5.482 -6.014 0.868 1.00 1.68 H new ATOM 0 HB2 GLN A 27 4.588 -3.100 0.675 1.00 2.51 H new ATOM 0 HB3 GLN A 27 5.001 -3.968 2.140 1.00 2.51 H new ATOM 0 HG2 GLN A 27 6.855 -2.934 -0.011 1.00 3.49 H new ATOM 0 HG3 GLN A 27 6.802 -2.493 1.685 1.00 3.49 H new ATOM 0 HE21 GLN A 27 8.697 -4.048 -0.505 1.00 4.67 H new ATOM 0 HE22 GLN A 27 9.475 -5.224 0.559 1.00 4.67 H new ATOM 403 N PHE A 28 2.748 -5.728 -0.636 1.00 1.17 N ATOM 404 CA PHE A 28 1.371 -6.240 -0.638 1.00 1.14 C ATOM 405 C PHE A 28 1.345 -7.720 -0.236 1.00 1.26 C ATOM 406 O PHE A 28 2.169 -8.522 -0.698 1.00 1.94 O ATOM 407 CB PHE A 28 0.713 -6.009 -2.002 1.00 1.25 C ATOM 408 CG PHE A 28 -0.702 -6.535 -2.164 1.00 1.24 C ATOM 409 CD1 PHE A 28 -1.802 -5.708 -1.865 1.00 2.52 C ATOM 410 CD2 PHE A 28 -0.924 -7.836 -2.660 1.00 2.06 C ATOM 411 CE1 PHE A 28 -3.113 -6.171 -2.074 1.00 2.70 C ATOM 412 CE2 PHE A 28 -2.236 -8.303 -2.861 1.00 2.07 C ATOM 413 CZ PHE A 28 -3.329 -7.466 -2.578 1.00 1.59 C ATOM 0 H PHE A 28 3.113 -5.520 -1.566 1.00 1.17 H new ATOM 0 HA PHE A 28 0.791 -5.690 0.103 1.00 1.14 H new ATOM 0 HB2 PHE A 28 0.704 -4.937 -2.201 1.00 1.25 H new ATOM 0 HB3 PHE A 28 1.339 -6.470 -2.766 1.00 1.25 H new ATOM 0 HD1 PHE A 28 -1.638 -4.715 -1.474 1.00 2.52 H new ATOM 0 HD2 PHE A 28 -0.084 -8.476 -2.886 1.00 2.06 H new ATOM 0 HE1 PHE A 28 -3.954 -5.532 -1.848 1.00 2.70 H new ATOM 0 HE2 PHE A 28 -2.403 -9.303 -3.232 1.00 2.07 H new ATOM 0 HZ PHE A 28 -4.336 -7.818 -2.748 1.00 1.59 H new ATOM 423 N ARG A 29 0.378 -8.070 0.610 1.00 0.96 N ATOM 424 CA ARG A 29 0.266 -9.332 1.343 1.00 0.89 C ATOM 425 C ARG A 29 -1.123 -9.960 1.085 1.00 0.96 C ATOM 426 O ARG A 29 -2.122 -9.475 1.618 1.00 0.96 O ATOM 427 CB ARG A 29 0.545 -9.016 2.830 1.00 0.82 C ATOM 428 CG ARG A 29 2.018 -9.215 3.232 1.00 2.02 C ATOM 429 CD ARG A 29 2.201 -9.286 4.758 1.00 2.31 C ATOM 430 NE ARG A 29 1.618 -10.507 5.347 1.00 2.50 N ATOM 431 CZ ARG A 29 2.171 -11.701 5.467 1.00 3.26 C ATOM 432 NH1 ARG A 29 3.375 -11.966 5.055 1.00 4.20 N ATOM 433 NH2 ARG A 29 1.480 -12.652 6.020 1.00 3.72 N ATOM 0 H ARG A 29 -0.398 -7.441 0.816 1.00 0.96 H new ATOM 0 HA ARG A 29 0.989 -10.077 1.011 1.00 0.89 H new ATOM 0 HB2 ARG A 29 0.256 -7.985 3.035 1.00 0.82 H new ATOM 0 HB3 ARG A 29 -0.083 -9.653 3.453 1.00 0.82 H new ATOM 0 HG2 ARG A 29 2.395 -10.132 2.780 1.00 2.02 H new ATOM 0 HG3 ARG A 29 2.615 -8.394 2.834 1.00 2.02 H new ATOM 0 HD2 ARG A 29 3.264 -9.246 4.994 1.00 2.31 H new ATOM 0 HD3 ARG A 29 1.740 -8.411 5.216 1.00 2.31 H new ATOM 0 HE ARG A 29 0.668 -10.418 5.707 1.00 2.50 H new ATOM 0 HH11 ARG A 29 3.936 -11.236 4.617 1.00 4.20 H new ATOM 0 HH12 ARG A 29 3.758 -12.904 5.170 1.00 4.20 H new ATOM 0 HH21 ARG A 29 0.533 -12.468 6.350 1.00 3.72 H new ATOM 0 HH22 ARG A 29 1.885 -13.582 6.124 1.00 3.72 H new ATOM 447 N PRO A 30 -1.237 -11.003 0.234 1.00 1.19 N ATOM 448 CA PRO A 30 -2.529 -11.584 -0.145 1.00 1.39 C ATOM 449 C PRO A 30 -3.350 -12.149 1.031 1.00 1.41 C ATOM 450 O PRO A 30 -2.768 -12.757 1.936 1.00 1.36 O ATOM 451 CB PRO A 30 -2.204 -12.687 -1.156 1.00 1.73 C ATOM 452 CG PRO A 30 -0.926 -12.176 -1.811 1.00 1.71 C ATOM 453 CD PRO A 30 -0.193 -11.534 -0.636 1.00 1.39 C ATOM 0 HA PRO A 30 -3.166 -10.800 -0.555 1.00 1.39 H new ATOM 0 HB2 PRO A 30 -2.052 -13.650 -0.669 1.00 1.73 H new ATOM 0 HB3 PRO A 30 -3.006 -12.820 -1.882 1.00 1.73 H new ATOM 0 HG2 PRO A 30 -0.347 -12.984 -2.259 1.00 1.71 H new ATOM 0 HG3 PRO A 30 -1.134 -11.456 -2.603 1.00 1.71 H new ATOM 0 HD2 PRO A 30 0.421 -12.265 -0.110 1.00 1.39 H new ATOM 0 HD3 PRO A 30 0.475 -10.742 -0.976 1.00 1.39 H new ATOM 461 N PRO A 31 -4.695 -12.032 1.016 1.00 1.63 N ATOM 462 CA PRO A 31 -5.508 -11.497 -0.079 1.00 1.85 C ATOM 463 C PRO A 31 -5.629 -9.963 -0.081 1.00 1.70 C ATOM 464 O PRO A 31 -5.655 -9.375 -1.166 1.00 1.75 O ATOM 465 CB PRO A 31 -6.878 -12.163 0.095 1.00 2.24 C ATOM 466 CG PRO A 31 -6.992 -12.352 1.606 1.00 2.64 C ATOM 467 CD PRO A 31 -5.550 -12.653 2.018 1.00 1.89 C ATOM 0 HA PRO A 31 -5.042 -11.717 -1.039 1.00 1.85 H new ATOM 0 HB2 PRO A 31 -7.681 -11.537 -0.293 1.00 2.24 H new ATOM 0 HB3 PRO A 31 -6.932 -13.115 -0.434 1.00 2.24 H new ATOM 0 HG2 PRO A 31 -7.375 -11.458 2.098 1.00 2.64 H new ATOM 0 HG3 PRO A 31 -7.665 -13.170 1.862 1.00 2.64 H new ATOM 0 HD2 PRO A 31 -5.339 -12.253 3.010 1.00 1.89 H new ATOM 0 HD3 PRO A 31 -5.376 -13.728 2.064 1.00 1.89 H new ATOM 475 N SER A 32 -5.702 -9.317 1.090 1.00 1.59 N ATOM 476 CA SER A 32 -6.111 -7.905 1.244 1.00 1.62 C ATOM 477 C SER A 32 -5.368 -7.187 2.386 1.00 1.42 C ATOM 478 O SER A 32 -5.968 -6.435 3.157 1.00 1.66 O ATOM 479 CB SER A 32 -7.637 -7.811 1.438 1.00 2.00 C ATOM 480 OG SER A 32 -8.335 -8.457 0.383 1.00 2.11 O ATOM 0 H SER A 32 -5.475 -9.766 1.977 1.00 1.59 H new ATOM 0 HA SER A 32 -5.833 -7.389 0.325 1.00 1.62 H new ATOM 0 HB2 SER A 32 -7.913 -8.265 2.390 1.00 2.00 H new ATOM 0 HB3 SER A 32 -7.935 -6.764 1.486 1.00 2.00 H new ATOM 0 HG SER A 32 -9.300 -8.382 0.535 1.00 2.11 H new ATOM 486 N SER A 33 -4.062 -7.437 2.513 1.00 1.06 N ATOM 487 CA SER A 33 -3.202 -6.946 3.602 1.00 0.95 C ATOM 488 C SER A 33 -1.898 -6.320 3.082 1.00 0.70 C ATOM 489 O SER A 33 -1.543 -6.452 1.910 1.00 0.60 O ATOM 490 CB SER A 33 -2.869 -8.096 4.560 1.00 0.94 C ATOM 491 OG SER A 33 -4.029 -8.785 4.991 1.00 1.16 O ATOM 0 H SER A 33 -3.553 -8.007 1.838 1.00 1.06 H new ATOM 0 HA SER A 33 -3.757 -6.167 4.124 1.00 0.95 H new ATOM 0 HB2 SER A 33 -2.196 -8.796 4.065 1.00 0.94 H new ATOM 0 HB3 SER A 33 -2.339 -7.702 5.427 1.00 0.94 H new ATOM 0 HG SER A 33 -3.772 -9.510 5.598 1.00 1.16 H new ATOM 497 N CYS A 34 -1.161 -5.638 3.961 1.00 0.79 N ATOM 498 CA CYS A 34 0.144 -5.023 3.692 1.00 0.72 C ATOM 499 C CYS A 34 1.111 -5.202 4.880 1.00 1.02 C ATOM 500 O CYS A 34 0.681 -5.324 6.031 1.00 1.41 O ATOM 501 CB CYS A 34 -0.101 -3.550 3.344 1.00 0.67 C ATOM 502 SG CYS A 34 1.436 -2.628 3.304 1.00 0.79 S ATOM 0 H CYS A 34 -1.469 -5.492 4.922 1.00 0.79 H new ATOM 0 HA CYS A 34 0.632 -5.515 2.851 1.00 0.72 H new ATOM 0 HB2 CYS A 34 -0.595 -3.480 2.375 1.00 0.67 H new ATOM 0 HB3 CYS A 34 -0.774 -3.107 4.078 1.00 0.67 H new ATOM 507 N ILE A 35 2.421 -5.218 4.616 1.00 1.36 N ATOM 508 CA ILE A 35 3.476 -5.259 5.653 1.00 1.79 C ATOM 509 C ILE A 35 3.988 -3.860 6.074 1.00 1.99 C ATOM 510 O ILE A 35 4.863 -3.745 6.939 1.00 2.76 O ATOM 511 CB ILE A 35 4.567 -6.284 5.270 1.00 2.01 C ATOM 512 CG1 ILE A 35 5.596 -6.587 6.363 1.00 3.03 C ATOM 513 CG2 ILE A 35 5.364 -5.869 4.036 1.00 3.62 C ATOM 514 CD1 ILE A 35 4.999 -7.024 7.703 1.00 3.44 C ATOM 0 H ILE A 35 2.791 -5.203 3.666 1.00 1.36 H new ATOM 0 HA ILE A 35 3.033 -5.626 6.579 1.00 1.79 H new ATOM 0 HB ILE A 35 3.974 -7.180 5.084 1.00 2.01 H new ATOM 0 HG12 ILE A 35 6.264 -7.371 6.006 1.00 3.03 H new ATOM 0 HG13 ILE A 35 6.205 -5.698 6.525 1.00 3.03 H new ATOM 0 HG21 ILE A 35 6.115 -6.628 3.816 1.00 3.62 H new ATOM 0 HG22 ILE A 35 4.690 -5.767 3.185 1.00 3.62 H new ATOM 0 HG23 ILE A 35 5.856 -4.915 4.225 1.00 3.62 H new ATOM 0 HD11 ILE A 35 5.803 -7.216 8.414 1.00 3.44 H new ATOM 0 HD12 ILE A 35 4.354 -6.234 8.089 1.00 3.44 H new ATOM 0 HD13 ILE A 35 4.414 -7.933 7.562 1.00 3.44 H new ATOM 526 N THR A 36 3.401 -2.795 5.517 1.00 1.47 N ATOM 527 CA THR A 36 3.583 -1.396 5.956 1.00 1.62 C ATOM 528 C THR A 36 2.294 -0.769 6.500 1.00 1.64 C ATOM 529 O THR A 36 2.356 0.147 7.322 1.00 1.99 O ATOM 530 CB THR A 36 4.126 -0.493 4.834 1.00 1.64 C ATOM 531 OG1 THR A 36 4.936 -1.197 3.924 1.00 1.96 O ATOM 532 CG2 THR A 36 4.985 0.636 5.407 1.00 2.24 C ATOM 0 H THR A 36 2.766 -2.879 4.724 1.00 1.47 H new ATOM 0 HA THR A 36 4.316 -1.454 6.761 1.00 1.62 H new ATOM 0 HB THR A 36 3.247 -0.102 4.322 1.00 1.64 H new ATOM 0 HG1 THR A 36 4.437 -1.352 3.095 1.00 1.96 H new ATOM 0 HG21 THR A 36 5.356 1.259 4.594 1.00 2.24 H new ATOM 0 HG22 THR A 36 4.384 1.243 6.084 1.00 2.24 H new ATOM 0 HG23 THR A 36 5.828 0.211 5.952 1.00 2.24 H new ATOM 540 N VAL A 37 1.118 -1.245 6.070 1.00 1.41 N ATOM 541 CA VAL A 37 -0.193 -0.637 6.367 1.00 1.46 C ATOM 542 C VAL A 37 -1.190 -1.671 6.902 1.00 1.37 C ATOM 543 O VAL A 37 -1.140 -2.851 6.561 1.00 1.22 O ATOM 544 CB VAL A 37 -0.729 0.116 5.131 1.00 1.47 C ATOM 545 CG1 VAL A 37 -2.025 0.875 5.440 1.00 2.14 C ATOM 546 CG2 VAL A 37 0.292 1.161 4.661 1.00 2.12 C ATOM 0 H VAL A 37 1.046 -2.083 5.492 1.00 1.41 H new ATOM 0 HA VAL A 37 -0.060 0.094 7.164 1.00 1.46 H new ATOM 0 HB VAL A 37 -0.913 -0.639 4.367 1.00 1.47 H new ATOM 0 HG11 VAL A 37 -2.367 1.391 4.543 1.00 2.14 H new ATOM 0 HG12 VAL A 37 -2.790 0.171 5.768 1.00 2.14 H new ATOM 0 HG13 VAL A 37 -1.840 1.604 6.229 1.00 2.14 H new ATOM 0 HG21 VAL A 37 -0.099 1.685 3.789 1.00 2.12 H new ATOM 0 HG22 VAL A 37 0.475 1.877 5.462 1.00 2.12 H new ATOM 0 HG23 VAL A 37 1.226 0.664 4.398 1.00 2.12 H new ATOM 556 N GLU A 38 -2.096 -1.240 7.778 1.00 1.52 N ATOM 557 CA GLU A 38 -3.124 -2.091 8.387 1.00 1.53 C ATOM 558 C GLU A 38 -4.231 -2.467 7.389 1.00 1.37 C ATOM 559 O GLU A 38 -4.688 -1.627 6.612 1.00 1.51 O ATOM 560 CB GLU A 38 -3.714 -1.345 9.589 1.00 1.95 C ATOM 561 CG GLU A 38 -4.574 -2.216 10.505 1.00 2.07 C ATOM 562 CD GLU A 38 -5.000 -1.399 11.726 1.00 2.60 C ATOM 563 OE1 GLU A 38 -5.813 -0.459 11.554 1.00 3.60 O ATOM 564 OE2 GLU A 38 -4.451 -1.633 12.832 1.00 3.14 O ATOM 0 H GLU A 38 -2.139 -0.271 8.092 1.00 1.52 H new ATOM 0 HA GLU A 38 -2.664 -3.026 8.706 1.00 1.53 H new ATOM 0 HB2 GLU A 38 -2.899 -0.917 10.173 1.00 1.95 H new ATOM 0 HB3 GLU A 38 -4.317 -0.513 9.226 1.00 1.95 H new ATOM 0 HG2 GLU A 38 -5.452 -2.573 9.967 1.00 2.07 H new ATOM 0 HG3 GLU A 38 -4.014 -3.096 10.820 1.00 2.07 H new ATOM 571 N SER A 39 -4.710 -3.711 7.443 1.00 1.21 N ATOM 572 CA SER A 39 -5.796 -4.200 6.587 1.00 1.21 C ATOM 573 C SER A 39 -7.162 -3.596 6.996 1.00 1.75 C ATOM 574 O SER A 39 -7.325 -3.179 8.156 1.00 2.08 O ATOM 575 CB SER A 39 -5.804 -5.736 6.592 1.00 1.37 C ATOM 576 OG SER A 39 -6.069 -6.249 7.886 1.00 2.90 O ATOM 0 H SER A 39 -4.352 -4.416 8.088 1.00 1.21 H new ATOM 0 HA SER A 39 -5.619 -3.868 5.564 1.00 1.21 H new ATOM 0 HB2 SER A 39 -6.558 -6.099 5.894 1.00 1.37 H new ATOM 0 HB3 SER A 39 -4.841 -6.107 6.242 1.00 1.37 H new ATOM 0 HG SER A 39 -6.069 -7.229 7.856 1.00 2.90 H new ATOM 582 N PRO A 40 -8.158 -3.526 6.088 1.00 2.08 N ATOM 583 CA PRO A 40 -8.145 -3.979 4.688 1.00 1.88 C ATOM 584 C PRO A 40 -7.303 -3.084 3.765 1.00 1.52 C ATOM 585 O PRO A 40 -7.247 -1.865 3.958 1.00 1.77 O ATOM 586 CB PRO A 40 -9.618 -3.963 4.263 1.00 2.61 C ATOM 587 CG PRO A 40 -10.213 -2.826 5.089 1.00 3.47 C ATOM 588 CD PRO A 40 -9.462 -2.956 6.411 1.00 2.91 C ATOM 0 HA PRO A 40 -7.684 -4.963 4.608 1.00 1.88 H new ATOM 0 HB2 PRO A 40 -9.726 -3.782 3.194 1.00 2.61 H new ATOM 0 HB3 PRO A 40 -10.108 -4.913 4.476 1.00 2.61 H new ATOM 0 HG2 PRO A 40 -10.049 -1.855 4.622 1.00 3.47 H new ATOM 0 HG3 PRO A 40 -11.289 -2.939 5.220 1.00 3.47 H new ATOM 0 HD2 PRO A 40 -9.353 -1.985 6.893 1.00 2.91 H new ATOM 0 HD3 PRO A 40 -10.005 -3.597 7.105 1.00 2.91 H new ATOM 596 N ILE A 41 -6.669 -3.676 2.748 1.00 1.24 N ATOM 597 CA ILE A 41 -5.863 -2.975 1.735 1.00 1.18 C ATOM 598 C ILE A 41 -6.312 -3.306 0.303 1.00 1.25 C ATOM 599 O ILE A 41 -6.649 -4.449 -0.015 1.00 1.38 O ATOM 600 CB ILE A 41 -4.343 -3.208 1.974 1.00 1.17 C ATOM 601 CG1 ILE A 41 -3.550 -1.889 1.954 1.00 1.48 C ATOM 602 CG2 ILE A 41 -3.677 -4.140 0.946 1.00 1.84 C ATOM 603 CD1 ILE A 41 -3.848 -0.980 3.148 1.00 2.64 C ATOM 0 H ILE A 41 -6.701 -4.685 2.600 1.00 1.24 H new ATOM 0 HA ILE A 41 -6.037 -1.905 1.850 1.00 1.18 H new ATOM 0 HB ILE A 41 -4.309 -3.680 2.956 1.00 1.17 H new ATOM 0 HG12 ILE A 41 -2.484 -2.115 1.937 1.00 1.48 H new ATOM 0 HG13 ILE A 41 -3.777 -1.352 1.033 1.00 1.48 H new ATOM 0 HG21 ILE A 41 -2.619 -4.249 1.185 1.00 1.84 H new ATOM 0 HG22 ILE A 41 -4.158 -5.118 0.976 1.00 1.84 H new ATOM 0 HG23 ILE A 41 -3.781 -3.715 -0.052 1.00 1.84 H new ATOM 0 HD11 ILE A 41 -3.255 -0.069 3.069 1.00 2.64 H new ATOM 0 HD12 ILE A 41 -4.907 -0.724 3.155 1.00 2.64 H new ATOM 0 HD13 ILE A 41 -3.595 -1.499 4.072 1.00 2.64 H new ATOM 615 N SER A 42 -6.250 -2.296 -0.566 1.00 1.27 N ATOM 616 CA SER A 42 -6.389 -2.422 -2.019 1.00 1.36 C ATOM 617 C SER A 42 -5.030 -2.639 -2.675 1.00 1.24 C ATOM 618 O SER A 42 -4.031 -2.112 -2.188 1.00 1.22 O ATOM 619 CB SER A 42 -6.990 -1.132 -2.579 1.00 1.41 C ATOM 620 OG SER A 42 -7.408 -1.329 -3.919 1.00 1.71 O ATOM 0 H SER A 42 -6.096 -1.333 -0.267 1.00 1.27 H new ATOM 0 HA SER A 42 -7.033 -3.276 -2.231 1.00 1.36 H new ATOM 0 HB2 SER A 42 -7.837 -0.822 -1.968 1.00 1.41 H new ATOM 0 HB3 SER A 42 -6.254 -0.330 -2.534 1.00 1.41 H new ATOM 0 HG SER A 42 -7.793 -0.498 -4.267 1.00 1.71 H new ATOM 626 N GLU A 43 -4.962 -3.293 -3.839 1.00 1.43 N ATOM 627 CA GLU A 43 -3.762 -3.127 -4.676 1.00 1.59 C ATOM 628 C GLU A 43 -3.699 -1.730 -5.327 1.00 1.53 C ATOM 629 O GLU A 43 -2.617 -1.227 -5.617 1.00 2.10 O ATOM 630 CB GLU A 43 -3.578 -4.261 -5.688 1.00 2.29 C ATOM 631 CG GLU A 43 -4.527 -4.244 -6.890 1.00 2.64 C ATOM 632 CD GLU A 43 -4.024 -5.255 -7.917 1.00 3.91 C ATOM 633 OE1 GLU A 43 -4.069 -6.477 -7.640 1.00 4.38 O ATOM 634 OE2 GLU A 43 -3.502 -4.849 -8.984 1.00 5.10 O ATOM 0 H GLU A 43 -5.681 -3.912 -4.212 1.00 1.43 H new ATOM 0 HA GLU A 43 -2.907 -3.195 -4.003 1.00 1.59 H new ATOM 0 HB2 GLU A 43 -2.553 -4.229 -6.058 1.00 2.29 H new ATOM 0 HB3 GLU A 43 -3.699 -5.211 -5.167 1.00 2.29 H new ATOM 0 HG2 GLU A 43 -5.540 -4.495 -6.576 1.00 2.64 H new ATOM 0 HG3 GLU A 43 -4.566 -3.247 -7.328 1.00 2.64 H new ATOM 641 N ASN A 44 -4.846 -1.064 -5.510 1.00 1.38 N ATOM 642 CA ASN A 44 -4.985 0.235 -6.180 1.00 1.74 C ATOM 643 C ASN A 44 -4.815 1.431 -5.207 1.00 1.94 C ATOM 644 O ASN A 44 -5.387 2.499 -5.426 1.00 2.96 O ATOM 645 CB ASN A 44 -6.321 0.217 -6.954 1.00 1.90 C ATOM 646 CG ASN A 44 -6.408 1.234 -8.086 1.00 2.75 C ATOM 647 OD1 ASN A 44 -5.631 1.204 -9.030 1.00 3.68 O ATOM 648 ND2 ASN A 44 -7.402 2.089 -8.088 1.00 3.45 N ATOM 0 H ASN A 44 -5.739 -1.431 -5.182 1.00 1.38 H new ATOM 0 HA ASN A 44 -4.175 0.389 -6.893 1.00 1.74 H new ATOM 0 HB2 ASN A 44 -6.475 -0.780 -7.366 1.00 1.90 H new ATOM 0 HB3 ASN A 44 -7.135 0.401 -6.253 1.00 1.90 H new ATOM 0 HD21 ASN A 44 -7.525 2.726 -8.875 1.00 3.45 H new ATOM 0 HD22 ASN A 44 -8.052 2.117 -7.303 1.00 3.45 H new ATOM 655 N GLY A 45 -4.085 1.241 -4.100 1.00 1.52 N ATOM 656 CA GLY A 45 -3.767 2.273 -3.101 1.00 1.69 C ATOM 657 C GLY A 45 -2.482 3.051 -3.385 1.00 1.56 C ATOM 658 O GLY A 45 -2.505 4.230 -3.741 1.00 2.46 O ATOM 0 H GLY A 45 -3.685 0.332 -3.866 1.00 1.52 H new ATOM 0 HA2 GLY A 45 -4.598 2.976 -3.045 1.00 1.69 H new ATOM 0 HA3 GLY A 45 -3.683 1.801 -2.122 1.00 1.69 H new ATOM 662 N TRP A 46 -1.364 2.337 -3.242 1.00 1.36 N ATOM 663 CA TRP A 46 -0.001 2.838 -3.056 1.00 2.17 C ATOM 664 C TRP A 46 0.182 3.682 -1.786 1.00 1.73 C ATOM 665 O TRP A 46 -0.443 4.736 -1.616 1.00 1.84 O ATOM 666 CB TRP A 46 0.527 3.558 -4.306 1.00 3.33 C ATOM 667 CG TRP A 46 2.021 3.651 -4.402 1.00 4.55 C ATOM 668 CD1 TRP A 46 2.891 2.621 -4.276 1.00 5.04 C ATOM 669 CD2 TRP A 46 2.852 4.844 -4.563 1.00 5.64 C ATOM 670 NE1 TRP A 46 4.187 3.090 -4.335 1.00 6.29 N ATOM 671 CE2 TRP A 46 4.224 4.455 -4.505 1.00 6.71 C ATOM 672 CE3 TRP A 46 2.587 6.220 -4.721 1.00 5.96 C ATOM 673 CZ2 TRP A 46 5.274 5.380 -4.591 1.00 7.95 C ATOM 674 CZ3 TRP A 46 3.632 7.164 -4.776 1.00 7.24 C ATOM 675 CH2 TRP A 46 4.973 6.745 -4.718 1.00 8.20 C ATOM 0 H TRP A 46 -1.390 1.317 -3.254 1.00 1.36 H new ATOM 0 HA TRP A 46 0.614 1.950 -2.907 1.00 2.17 H new ATOM 0 HB2 TRP A 46 0.153 3.041 -5.190 1.00 3.33 H new ATOM 0 HB3 TRP A 46 0.113 4.566 -4.328 1.00 3.33 H new ATOM 0 HD1 TRP A 46 2.612 1.586 -4.148 1.00 5.04 H new ATOM 0 HE1 TRP A 46 5.015 2.499 -4.262 1.00 6.29 H new ATOM 0 HE3 TRP A 46 1.564 6.557 -4.801 1.00 5.96 H new ATOM 0 HZ2 TRP A 46 6.301 5.047 -4.560 1.00 7.95 H new ATOM 0 HZ3 TRP A 46 3.401 8.215 -4.863 1.00 7.24 H new ATOM 0 HH2 TRP A 46 5.770 7.472 -4.771 1.00 8.20 H new ATOM 686 N CYS A 47 1.108 3.273 -0.917 1.00 1.49 N ATOM 687 CA CYS A 47 1.698 4.178 0.060 1.00 1.31 C ATOM 688 C CYS A 47 2.944 4.844 -0.512 1.00 1.57 C ATOM 689 O CYS A 47 3.647 4.321 -1.376 1.00 1.99 O ATOM 690 CB CYS A 47 1.952 3.480 1.393 1.00 1.11 C ATOM 691 SG CYS A 47 3.488 2.583 1.351 1.00 1.03 S ATOM 0 H CYS A 47 1.464 2.318 -0.873 1.00 1.49 H new ATOM 0 HA CYS A 47 0.982 4.972 0.273 1.00 1.31 H new ATOM 0 HB2 CYS A 47 1.977 4.217 2.196 1.00 1.11 H new ATOM 0 HB3 CYS A 47 1.132 2.797 1.613 1.00 1.11 H new ATOM 696 N ARG A 48 3.199 6.050 -0.023 1.00 1.63 N ATOM 697 CA ARG A 48 4.280 6.913 -0.486 1.00 2.13 C ATOM 698 C ARG A 48 5.619 6.534 0.167 1.00 2.19 C ATOM 699 O ARG A 48 6.660 7.052 -0.249 1.00 2.68 O ATOM 700 CB ARG A 48 3.855 8.369 -0.215 1.00 2.53 C ATOM 701 CG ARG A 48 2.634 8.932 -0.987 1.00 2.94 C ATOM 702 CD ARG A 48 1.726 7.979 -1.788 1.00 4.16 C ATOM 703 NE ARG A 48 0.802 8.725 -2.663 1.00 5.51 N ATOM 704 CZ ARG A 48 -0.194 8.230 -3.381 1.00 7.14 C ATOM 705 NH1 ARG A 48 -0.613 6.999 -3.302 1.00 8.04 N ATOM 706 NH2 ARG A 48 -0.818 8.968 -4.243 1.00 8.34 N ATOM 0 H ARG A 48 2.646 6.467 0.726 1.00 1.63 H new ATOM 0 HA ARG A 48 4.450 6.789 -1.555 1.00 2.13 H new ATOM 0 HB2 ARG A 48 3.647 8.462 0.851 1.00 2.53 H new ATOM 0 HB3 ARG A 48 4.709 9.011 -0.430 1.00 2.53 H new ATOM 0 HG2 ARG A 48 2.004 9.450 -0.264 1.00 2.94 H new ATOM 0 HG3 ARG A 48 3.008 9.685 -1.681 1.00 2.94 H new ATOM 0 HD2 ARG A 48 2.340 7.310 -2.391 1.00 4.16 H new ATOM 0 HD3 ARG A 48 1.155 7.355 -1.101 1.00 4.16 H new ATOM 0 HE ARG A 48 0.946 9.733 -2.721 1.00 5.51 H new ATOM 0 HH11 ARG A 48 -0.167 6.349 -2.655 1.00 8.04 H new ATOM 0 HH12 ARG A 48 -1.388 6.685 -3.887 1.00 8.04 H new ATOM 0 HH21 ARG A 48 -0.544 9.942 -4.374 1.00 8.34 H new ATOM 0 HH22 ARG A 48 -1.584 8.576 -4.791 1.00 8.34 H new ATOM 720 N LEU A 49 5.631 5.654 1.179 1.00 1.84 N ATOM 721 CA LEU A 49 6.816 5.348 1.995 1.00 2.09 C ATOM 722 C LEU A 49 6.728 3.932 2.590 1.00 1.84 C ATOM 723 O LEU A 49 6.607 3.730 3.800 1.00 2.73 O ATOM 724 CB LEU A 49 7.013 6.470 3.039 1.00 3.07 C ATOM 725 CG LEU A 49 8.331 6.400 3.837 1.00 3.47 C ATOM 726 CD1 LEU A 49 9.552 6.659 2.955 1.00 4.08 C ATOM 727 CD2 LEU A 49 8.308 7.456 4.937 1.00 4.34 C ATOM 0 H LEU A 49 4.804 5.126 1.458 1.00 1.84 H new ATOM 0 HA LEU A 49 7.713 5.331 1.376 1.00 2.09 H new ATOM 0 HB2 LEU A 49 6.967 7.432 2.528 1.00 3.07 H new ATOM 0 HB3 LEU A 49 6.180 6.441 3.741 1.00 3.07 H new ATOM 0 HG LEU A 49 8.409 5.395 4.251 1.00 3.47 H new ATOM 0 HD11 LEU A 49 10.457 6.600 3.560 1.00 4.08 H new ATOM 0 HD12 LEU A 49 9.595 5.911 2.164 1.00 4.08 H new ATOM 0 HD13 LEU A 49 9.477 7.652 2.512 1.00 4.08 H new ATOM 0 HD21 LEU A 49 9.238 7.411 5.504 1.00 4.34 H new ATOM 0 HD22 LEU A 49 8.203 8.445 4.490 1.00 4.34 H new ATOM 0 HD23 LEU A 49 7.467 7.268 5.604 1.00 4.34 H new ATOM 739 N TYR A 50 6.793 2.957 1.689 1.00 1.43 N ATOM 740 CA TYR A 50 6.661 1.524 1.944 1.00 1.72 C ATOM 741 C TYR A 50 7.840 0.896 2.715 1.00 2.74 C ATOM 742 O TYR A 50 8.948 1.440 2.773 1.00 3.32 O ATOM 743 CB TYR A 50 6.410 0.813 0.604 1.00 1.57 C ATOM 744 CG TYR A 50 7.277 1.243 -0.569 1.00 2.13 C ATOM 745 CD1 TYR A 50 6.859 2.312 -1.386 1.00 3.38 C ATOM 746 CD2 TYR A 50 8.464 0.547 -0.875 1.00 2.80 C ATOM 747 CE1 TYR A 50 7.644 2.707 -2.486 1.00 4.38 C ATOM 748 CE2 TYR A 50 9.236 0.922 -1.990 1.00 3.76 C ATOM 749 CZ TYR A 50 8.828 2.004 -2.794 1.00 4.31 C ATOM 750 OH TYR A 50 9.593 2.379 -3.848 1.00 5.48 O ATOM 0 H TYR A 50 6.949 3.157 0.701 1.00 1.43 H new ATOM 0 HA TYR A 50 5.812 1.388 2.614 1.00 1.72 H new ATOM 0 HB2 TYR A 50 6.549 -0.258 0.755 1.00 1.57 H new ATOM 0 HB3 TYR A 50 5.366 0.964 0.329 1.00 1.57 H new ATOM 0 HD1 TYR A 50 5.936 2.829 -1.168 1.00 3.38 H new ATOM 0 HD2 TYR A 50 8.782 -0.276 -0.252 1.00 2.80 H new ATOM 0 HE1 TYR A 50 7.340 3.547 -3.093 1.00 4.38 H new ATOM 0 HE2 TYR A 50 10.140 0.381 -2.229 1.00 3.76 H new ATOM 0 HH TYR A 50 10.371 1.787 -3.914 1.00 5.48 H new ATOM 760 N ALA A 51 7.597 -0.282 3.295 1.00 3.48 N ATOM 761 CA ALA A 51 8.598 -1.163 3.893 1.00 4.80 C ATOM 762 C ALA A 51 9.533 -1.810 2.847 1.00 5.11 C ATOM 763 O ALA A 51 9.371 -1.633 1.640 1.00 5.01 O ATOM 764 CB ALA A 51 7.883 -2.209 4.762 1.00 5.65 C ATOM 0 H ALA A 51 6.653 -0.663 3.363 1.00 3.48 H new ATOM 0 HA ALA A 51 9.256 -0.563 4.522 1.00 4.80 H new ATOM 0 HB1 ALA A 51 8.621 -2.872 5.214 1.00 5.65 H new ATOM 0 HB2 ALA A 51 7.319 -1.706 5.547 1.00 5.65 H new ATOM 0 HB3 ALA A 51 7.202 -2.792 4.143 1.00 5.65 H new ATOM 770 N GLY A 52 10.544 -2.547 3.308 1.00 5.92 N ATOM 771 CA GLY A 52 11.592 -3.138 2.464 1.00 6.58 C ATOM 772 C GLY A 52 12.743 -2.179 2.135 1.00 6.62 C ATOM 773 O GLY A 52 13.594 -2.512 1.310 1.00 7.52 O ATOM 0 H GLY A 52 10.663 -2.756 4.299 1.00 5.92 H new ATOM 0 HA2 GLY A 52 11.997 -4.016 2.967 1.00 6.58 H new ATOM 0 HA3 GLY A 52 11.143 -3.483 1.533 1.00 6.58 H new ATOM 777 N LYS A 53 12.779 -1.004 2.776 1.00 6.33 N ATOM 778 CA LYS A 53 13.824 0.028 2.656 1.00 7.10 C ATOM 779 C LYS A 53 14.855 -0.085 3.795 1.00 8.15 C ATOM 780 O LYS A 53 14.498 -0.484 4.913 1.00 8.63 O ATOM 781 CB LYS A 53 13.161 1.422 2.616 1.00 7.28 C ATOM 782 CG LYS A 53 12.228 1.655 1.408 1.00 7.20 C ATOM 783 CD LYS A 53 11.556 3.036 1.513 1.00 8.22 C ATOM 784 CE LYS A 53 10.454 3.276 0.468 1.00 8.75 C ATOM 785 NZ LYS A 53 10.983 3.760 -0.830 1.00 9.51 N ATOM 0 H LYS A 53 12.043 -0.730 3.427 1.00 6.33 H new ATOM 0 HA LYS A 53 14.373 -0.123 1.726 1.00 7.10 H new ATOM 0 HB2 LYS A 53 12.589 1.564 3.533 1.00 7.28 H new ATOM 0 HB3 LYS A 53 13.943 2.182 2.607 1.00 7.28 H new ATOM 0 HG2 LYS A 53 12.798 1.590 0.481 1.00 7.20 H new ATOM 0 HG3 LYS A 53 11.468 0.875 1.371 1.00 7.20 H new ATOM 0 HD2 LYS A 53 11.128 3.146 2.509 1.00 8.22 H new ATOM 0 HD3 LYS A 53 12.318 3.808 1.407 1.00 8.22 H new ATOM 0 HE2 LYS A 53 9.905 2.348 0.307 1.00 8.75 H new ATOM 0 HE3 LYS A 53 9.743 4.004 0.858 1.00 8.75 H new ATOM 0 HZ1 LYS A 53 10.434 3.340 -1.607 1.00 9.51 H new ATOM 0 HZ2 LYS A 53 10.906 4.796 -0.872 1.00 9.51 H new ATOM 0 HZ3 LYS A 53 11.981 3.483 -0.923 1.00 9.51 H new ATOM 799 N ALA A 54 16.102 0.312 3.518 1.00 8.94 N ATOM 800 CA ALA A 54 17.279 0.321 4.415 1.00 10.07 C ATOM 801 C ALA A 54 17.507 -0.966 5.236 1.00 10.86 C ATOM 802 O ALA A 54 17.850 -1.999 4.616 1.00 10.90 O ATOM 803 CB ALA A 54 17.265 1.613 5.249 1.00 10.66 C ATOM 0 H ALA A 54 16.340 0.664 2.591 1.00 8.94 H new ATOM 0 HA ALA A 54 18.167 0.321 3.782 1.00 10.07 H new ATOM 0 HB1 ALA A 54 18.130 1.627 5.913 1.00 10.66 H new ATOM 0 HB2 ALA A 54 17.304 2.476 4.584 1.00 10.66 H new ATOM 0 HB3 ALA A 54 16.351 1.653 5.842 1.00 10.66 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.571 -1.615 1.421 1.00 0.67 FE HETATM 811 FE2 SF4 A 101 3.132 -1.310 -0.614 1.00 0.58 FE HETATM 812 FE3 SF4 A 101 0.677 -0.339 -0.587 1.00 0.53 FE HETATM 813 FE4 SF4 A 101 2.529 0.820 0.571 1.00 0.73 FE HETATM 814 S1 SF4 A 101 2.467 0.605 -1.613 1.00 0.61 S HETATM 815 S2 SF4 A 101 0.466 0.387 1.403 1.00 0.73 S HETATM 816 S3 SF4 A 101 3.746 -0.880 1.416 1.00 0.76 S HETATM 817 S4 SF4 A 101 1.222 -2.579 -0.513 1.00 0.57 S