USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 11 SER OG : rot -160:sc= 0.115 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.112 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 160:sc= -0.0612 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= 0.0154 (180deg=-0.604!) USER MOD Single : A 22 GLN : amide:sc= -0.0699 K(o=-0.07,f=-0.71) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.295 K(o=-0.3,f=-2.7) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 65:sc= -1.28! USER MOD Single : A 42 CYS SG : rot 91:sc= 0.732 USER MOD Single : A 43 ASN :FLIP amide:sc= 0.66 F(o=-0.15,f=0.66) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.504 K(o=-0.5,f=-2.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.23 USER MOD Single : A 55 LYS NZ :NH3+ -127:sc= 0 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.322 5.500 8.652 1.00 0.00 N ATOM 89 CA PRO A 7 5.967 5.921 9.020 1.00 0.00 C ATOM 90 C PRO A 7 5.909 7.386 9.440 1.00 0.00 C ATOM 91 O PRO A 7 6.624 7.809 10.349 1.00 0.00 O ATOM 92 CB PRO A 7 5.621 5.011 10.202 1.00 0.00 C ATOM 93 CG PRO A 7 6.938 4.635 10.788 1.00 0.00 C ATOM 94 CD PRO A 7 7.900 4.567 9.634 1.00 0.00 C ATOM 0 HA PRO A 7 5.273 5.838 8.183 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.997 5.528 10.930 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.067 4.131 9.875 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.262 5.371 11.524 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.877 3.676 11.302 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.905 4.867 9.930 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.975 3.556 9.232 1.00 0.00 H new ATOM 102 N ILE A 8 5.054 8.154 8.774 1.00 0.00 N ATOM 103 CA ILE A 8 4.903 9.571 9.080 1.00 0.00 C ATOM 104 C ILE A 8 3.670 9.818 9.943 1.00 0.00 C ATOM 105 O ILE A 8 2.583 9.321 9.649 1.00 0.00 O ATOM 106 CB ILE A 8 4.795 10.416 7.797 1.00 0.00 C ATOM 107 CG1 ILE A 8 5.945 10.084 6.844 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.793 11.898 8.137 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.314 10.297 7.451 1.00 0.00 C ATOM 0 H ILE A 8 4.455 7.819 8.019 1.00 0.00 H new ATOM 0 HA ILE A 8 5.795 9.872 9.629 1.00 0.00 H new ATOM 0 HB ILE A 8 3.855 10.177 7.300 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.855 9.045 6.527 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.854 10.699 5.949 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.716 12.482 7.220 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.943 12.122 8.782 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.718 12.154 8.654 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.080 10.042 6.719 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.424 11.341 7.743 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.425 9.661 8.329 1.00 0.00 H new ATOM 121 N CYS A 9 3.847 10.591 11.009 1.00 0.00 N ATOM 122 CA CYS A 9 2.750 10.907 11.916 1.00 0.00 C ATOM 123 C CYS A 9 2.552 12.416 12.026 1.00 0.00 C ATOM 124 O CYS A 9 3.468 13.195 11.759 1.00 0.00 O ATOM 125 CB CYS A 9 3.018 10.314 13.301 1.00 0.00 C ATOM 126 SG CYS A 9 2.684 8.528 13.422 1.00 0.00 S ATOM 0 H CYS A 9 4.740 11.010 11.266 1.00 0.00 H new ATOM 0 HA CYS A 9 1.839 10.468 11.510 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.059 10.497 13.568 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.404 10.838 14.034 1.00 0.00 H new ATOM 131 N LYS A 10 1.350 12.823 12.421 1.00 0.00 N ATOM 132 CA LYS A 10 1.031 14.238 12.569 1.00 0.00 C ATOM 133 C LYS A 10 0.631 14.558 14.005 1.00 0.00 C ATOM 134 O LYS A 10 0.198 13.679 14.750 1.00 0.00 O ATOM 135 CB LYS A 10 -0.099 14.629 11.614 1.00 0.00 C ATOM 136 CG LYS A 10 -1.444 14.029 11.986 1.00 0.00 C ATOM 137 CD LYS A 10 -2.256 13.672 10.752 1.00 0.00 C ATOM 138 CE LYS A 10 -2.815 14.914 10.074 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.273 15.075 10.328 1.00 0.00 N ATOM 0 H LYS A 10 0.580 12.192 12.644 1.00 0.00 H new ATOM 0 HA LYS A 10 1.923 14.814 12.322 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.188 15.715 11.595 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.164 14.313 10.605 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.290 13.136 12.592 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.003 14.737 12.598 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.629 13.123 10.049 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.075 13.010 11.033 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.284 15.795 10.435 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.638 14.853 9.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.616 15.932 9.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.783 14.246 9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.440 15.159 11.351 1.00 0.00 H new ATOM 153 N SER A 11 0.778 15.823 14.388 1.00 0.00 N ATOM 154 CA SER A 11 0.434 16.258 15.736 1.00 0.00 C ATOM 155 C SER A 11 -0.031 17.711 15.736 1.00 0.00 C ATOM 156 O SER A 11 0.447 18.527 14.948 1.00 0.00 O ATOM 157 CB SER A 11 1.636 16.096 16.669 1.00 0.00 C ATOM 158 OG SER A 11 1.438 16.802 17.882 1.00 0.00 O ATOM 0 H SER A 11 1.133 16.564 13.783 1.00 0.00 H new ATOM 0 HA SER A 11 -0.383 15.633 16.095 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.796 15.039 16.882 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.536 16.461 16.175 1.00 0.00 H new ATOM 0 HG SER A 11 2.302 16.950 18.319 1.00 0.00 H new ATOM 164 N ARG A 12 -0.968 18.026 16.624 1.00 0.00 N ATOM 165 CA ARG A 12 -1.500 19.380 16.726 1.00 0.00 C ATOM 166 C ARG A 12 -0.637 20.235 17.650 1.00 0.00 C ATOM 167 O ARG A 12 -0.591 20.008 18.859 1.00 0.00 O ATOM 168 CB ARG A 12 -2.940 19.347 17.242 1.00 0.00 C ATOM 169 CG ARG A 12 -3.977 19.644 16.171 1.00 0.00 C ATOM 170 CD ARG A 12 -5.301 20.074 16.781 1.00 0.00 C ATOM 171 NE ARG A 12 -6.290 18.999 16.758 1.00 0.00 N ATOM 172 CZ ARG A 12 -7.504 19.105 17.286 1.00 0.00 C ATOM 173 NH1 ARG A 12 -7.877 20.232 17.876 1.00 0.00 N ATOM 174 NH2 ARG A 12 -8.347 18.082 17.225 1.00 0.00 N ATOM 0 H ARG A 12 -1.375 17.362 17.283 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.488 19.825 15.731 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.142 18.365 17.669 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.045 20.073 18.049 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.607 20.430 15.512 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.130 18.758 15.555 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.139 20.395 17.810 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.689 20.935 16.236 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.034 18.118 16.312 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.231 21.020 17.925 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.810 20.311 18.281 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.063 17.213 16.772 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.279 18.164 17.631 1.00 0.00 H new ATOM 188 N SER A 13 0.045 21.218 17.071 1.00 0.00 N ATOM 189 CA SER A 13 0.910 22.105 17.841 1.00 0.00 C ATOM 190 C SER A 13 0.090 22.980 18.784 1.00 0.00 C ATOM 191 O SER A 13 -1.138 23.024 18.698 1.00 0.00 O ATOM 192 CB SER A 13 1.739 22.984 16.903 1.00 0.00 C ATOM 193 OG SER A 13 1.427 24.355 17.080 1.00 0.00 O ATOM 0 H SER A 13 0.016 21.420 16.072 1.00 0.00 H new ATOM 0 HA SER A 13 1.582 21.488 18.438 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.800 22.822 17.091 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.551 22.696 15.869 1.00 0.00 H new ATOM 0 HG SER A 13 2.159 24.905 16.730 1.00 0.00 H new ATOM 199 N HIS A 14 0.777 23.674 19.685 1.00 0.00 N ATOM 200 CA HIS A 14 0.113 24.549 20.645 1.00 0.00 C ATOM 201 C HIS A 14 0.749 25.936 20.646 1.00 0.00 C ATOM 202 O HIS A 14 0.050 26.949 20.616 1.00 0.00 O ATOM 203 CB HIS A 14 0.179 23.945 22.048 1.00 0.00 C ATOM 204 CG HIS A 14 -1.165 23.621 22.624 1.00 0.00 C ATOM 205 ND1 HIS A 14 -1.853 24.478 23.457 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.950 22.527 22.481 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.001 23.924 23.804 1.00 0.00 C ATOM 208 NE2 HIS A 14 -3.085 22.740 23.224 1.00 0.00 N ATOM 0 H HIS A 14 1.793 23.648 19.771 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.931 24.647 20.348 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.780 23.036 22.016 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.691 24.642 22.711 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.725 21.650 21.892 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.745 24.364 24.452 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.866 22.090 23.314 1.00 0.00 H new ATOM 216 N GLU A 15 2.077 25.973 20.681 1.00 0.00 N ATOM 217 CA GLU A 15 2.806 27.237 20.687 1.00 0.00 C ATOM 218 C GLU A 15 2.634 27.970 19.359 1.00 0.00 C ATOM 219 O GLU A 15 2.486 29.192 19.327 1.00 0.00 O ATOM 220 CB GLU A 15 4.291 26.993 20.960 1.00 0.00 C ATOM 221 CG GLU A 15 4.896 27.971 21.953 1.00 0.00 C ATOM 222 CD GLU A 15 4.170 27.974 23.285 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.026 26.888 23.884 1.00 0.00 O ATOM 224 OE2 GLU A 15 3.748 29.062 23.727 1.00 0.00 O ATOM 0 H GLU A 15 2.670 25.144 20.706 1.00 0.00 H new ATOM 0 HA GLU A 15 2.396 27.860 21.482 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.421 25.979 21.337 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.840 27.056 20.020 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.944 27.717 22.115 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.873 28.975 21.529 1.00 0.00 H new ATOM 231 N TYR A 16 2.657 27.215 18.267 1.00 0.00 N ATOM 232 CA TYR A 16 2.508 27.792 16.936 1.00 0.00 C ATOM 233 C TYR A 16 1.173 27.393 16.315 1.00 0.00 C ATOM 234 O TYR A 16 1.095 27.078 15.127 1.00 0.00 O ATOM 235 CB TYR A 16 3.658 27.345 16.031 1.00 0.00 C ATOM 236 CG TYR A 16 4.185 28.443 15.135 1.00 0.00 C ATOM 237 CD1 TYR A 16 5.056 29.408 15.626 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.812 28.516 13.799 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.540 30.413 14.811 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.292 29.517 12.977 1.00 0.00 C ATOM 241 CZ TYR A 16 5.156 30.463 13.487 1.00 0.00 C ATOM 242 OH TYR A 16 5.635 31.463 12.672 1.00 0.00 O ATOM 0 H TYR A 16 2.777 26.202 18.277 1.00 0.00 H new ATOM 0 HA TYR A 16 2.532 28.877 17.034 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.473 26.971 16.651 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.320 26.513 15.412 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.360 29.372 16.662 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.135 27.777 13.396 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.216 31.156 15.208 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.992 29.559 11.940 1.00 0.00 H new ATOM 0 HH TYR A 16 5.269 31.353 11.770 1.00 0.00 H new ATOM 252 N LYS A 17 0.122 27.408 17.129 1.00 0.00 N ATOM 253 CA LYS A 17 -1.212 27.050 16.662 1.00 0.00 C ATOM 254 C LYS A 17 -2.023 28.296 16.324 1.00 0.00 C ATOM 255 O LYS A 17 -3.218 28.367 16.607 1.00 0.00 O ATOM 256 CB LYS A 17 -1.943 26.226 17.725 1.00 0.00 C ATOM 257 CG LYS A 17 -2.634 24.992 17.171 1.00 0.00 C ATOM 258 CD LYS A 17 -3.736 25.363 16.193 1.00 0.00 C ATOM 259 CE LYS A 17 -5.064 25.573 16.903 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.062 26.246 16.026 1.00 0.00 N ATOM 0 H LYS A 17 0.169 27.664 18.115 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.104 26.452 15.757 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.229 25.920 18.489 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.684 26.857 18.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.902 24.357 16.672 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.055 24.410 17.991 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.460 26.273 15.660 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.842 24.576 15.447 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.458 24.610 17.229 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.906 26.172 17.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.612 26.928 16.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.569 26.746 15.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.703 25.535 15.620 1.00 0.00 H new ATOM 315 N ILE A 21 0.202 30.441 7.185 1.00 0.00 N ATOM 316 CA ILE A 21 -0.181 30.389 5.780 1.00 0.00 C ATOM 317 C ILE A 21 0.880 29.680 4.946 1.00 0.00 C ATOM 318 O ILE A 21 0.559 28.892 4.057 1.00 0.00 O ATOM 319 CB ILE A 21 -0.410 31.800 5.207 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.480 32.537 6.016 1.00 0.00 C ATOM 321 CG2 ILE A 21 -0.809 31.718 3.741 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.851 31.906 5.919 1.00 0.00 C ATOM 0 HA ILE A 21 -1.114 29.828 5.728 1.00 0.00 H new ATOM 0 HB ILE A 21 0.522 32.360 5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.176 32.568 7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.539 33.569 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.967 32.723 3.350 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.016 31.229 3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.730 31.143 3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.559 32.480 6.517 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.176 31.900 4.879 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.808 30.883 6.292 1.00 0.00 H new ATOM 334 N GLN A 22 2.144 29.963 5.242 1.00 0.00 N ATOM 335 CA GLN A 22 3.253 29.351 4.520 1.00 0.00 C ATOM 336 C GLN A 22 3.599 27.987 5.108 1.00 0.00 C ATOM 337 O GLN A 22 3.959 27.879 6.281 1.00 0.00 O ATOM 338 CB GLN A 22 4.481 30.263 4.559 1.00 0.00 C ATOM 339 CG GLN A 22 4.299 31.561 3.790 1.00 0.00 C ATOM 340 CD GLN A 22 4.546 32.787 4.647 1.00 0.00 C ATOM 341 OE1 GLN A 22 5.443 32.799 5.490 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.749 33.828 4.435 1.00 0.00 N ATOM 0 H GLN A 22 2.426 30.612 5.977 1.00 0.00 H new ATOM 0 HA GLN A 22 2.946 29.212 3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.718 30.496 5.597 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.336 29.725 4.150 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.981 31.574 2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.287 31.602 3.388 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.018 33.775 3.726 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.868 34.681 4.981 1.00 0.00 H new ATOM 351 N ASP A 23 3.487 26.949 4.288 1.00 0.00 N ATOM 352 CA ASP A 23 3.789 25.591 4.727 1.00 0.00 C ATOM 353 C ASP A 23 5.225 25.490 5.232 1.00 0.00 C ATOM 354 O ASP A 23 5.495 24.829 6.234 1.00 0.00 O ATOM 355 CB ASP A 23 3.566 24.601 3.582 1.00 0.00 C ATOM 356 CG ASP A 23 4.415 24.920 2.367 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.107 25.911 1.672 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.387 24.180 2.112 1.00 0.00 O ATOM 0 H ASP A 23 3.189 27.021 3.315 1.00 0.00 H new ATOM 0 HA ASP A 23 3.116 25.342 5.548 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.795 23.593 3.927 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.514 24.609 3.298 1.00 0.00 H new ATOM 363 N MET A 24 6.141 26.148 4.530 1.00 0.00 N ATOM 364 CA MET A 24 7.550 26.131 4.908 1.00 0.00 C ATOM 365 C MET A 24 7.737 26.651 6.329 1.00 0.00 C ATOM 366 O MET A 24 8.425 26.032 7.141 1.00 0.00 O ATOM 367 CB MET A 24 8.372 26.974 3.931 1.00 0.00 C ATOM 368 CG MET A 24 9.549 26.228 3.325 1.00 0.00 C ATOM 369 SD MET A 24 10.455 27.219 2.121 1.00 0.00 S ATOM 370 CE MET A 24 11.633 26.016 1.511 1.00 0.00 C ATOM 0 H MET A 24 5.934 26.699 3.697 1.00 0.00 H new ATOM 0 HA MET A 24 7.899 25.099 4.869 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.722 27.323 3.129 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.741 27.859 4.449 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.228 25.920 4.121 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.189 25.319 2.844 1.00 0.00 H new ATOM 0 HE1 MET A 24 12.268 26.479 0.756 1.00 0.00 H new ATOM 0 HE2 MET A 24 12.250 25.661 2.336 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.099 25.175 1.069 1.00 0.00 H new ATOM 380 N ASP A 25 7.123 27.791 6.623 1.00 0.00 N ATOM 381 CA ASP A 25 7.221 28.394 7.947 1.00 0.00 C ATOM 382 C ASP A 25 6.663 27.458 9.014 1.00 0.00 C ATOM 383 O ASP A 25 7.307 27.204 10.032 1.00 0.00 O ATOM 384 CB ASP A 25 6.474 29.729 7.981 1.00 0.00 C ATOM 385 CG ASP A 25 7.333 30.885 7.507 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.889 30.793 6.393 1.00 0.00 O ATOM 387 OD2 ASP A 25 7.450 31.881 8.251 1.00 0.00 O ATOM 0 H ASP A 25 6.551 28.317 5.962 1.00 0.00 H new ATOM 0 HA ASP A 25 8.275 28.571 8.160 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.584 29.660 7.355 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.134 29.926 8.998 1.00 0.00 H new ATOM 392 N CYS A 26 5.460 26.947 8.774 1.00 0.00 N ATOM 393 CA CYS A 26 4.812 26.039 9.714 1.00 0.00 C ATOM 394 C CYS A 26 5.704 24.837 10.011 1.00 0.00 C ATOM 395 O CYS A 26 5.732 24.335 11.133 1.00 0.00 O ATOM 396 CB CYS A 26 3.469 25.566 9.155 1.00 0.00 C ATOM 397 SG CYS A 26 2.367 24.820 10.399 1.00 0.00 S ATOM 0 H CYS A 26 4.914 27.146 7.936 1.00 0.00 H new ATOM 0 HA CYS A 26 4.640 26.580 10.644 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.960 26.413 8.696 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.653 24.838 8.365 1.00 0.00 H new ATOM 402 N ASN A 27 6.432 24.382 8.996 1.00 0.00 N ATOM 403 CA ASN A 27 7.324 23.239 9.148 1.00 0.00 C ATOM 404 C ASN A 27 8.437 23.546 10.145 1.00 0.00 C ATOM 405 O ASN A 27 8.692 22.769 11.065 1.00 0.00 O ATOM 406 CB ASN A 27 7.928 22.854 7.796 1.00 0.00 C ATOM 407 CG ASN A 27 8.570 21.480 7.820 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.909 20.469 7.584 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.867 21.438 8.106 1.00 0.00 N ATOM 0 H ASN A 27 6.421 24.787 8.060 1.00 0.00 H new ATOM 0 HA ASN A 27 6.739 22.402 9.529 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.149 22.875 7.034 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.674 23.596 7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.354 20.542 8.136 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.376 22.302 8.295 1.00 0.00 H new ATOM 416 N ALA A 28 9.096 24.685 9.956 1.00 0.00 N ATOM 417 CA ALA A 28 10.179 25.097 10.841 1.00 0.00 C ATOM 418 C ALA A 28 9.665 25.361 12.252 1.00 0.00 C ATOM 419 O ALA A 28 10.376 25.142 13.232 1.00 0.00 O ATOM 420 CB ALA A 28 10.870 26.334 10.288 1.00 0.00 C ATOM 0 H ALA A 28 8.899 25.339 9.198 1.00 0.00 H new ATOM 0 HA ALA A 28 10.902 24.283 10.893 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.676 26.631 10.959 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.280 26.112 9.303 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.149 27.147 10.206 1.00 0.00 H new ATOM 426 N ALA A 29 8.427 25.833 12.347 1.00 0.00 N ATOM 427 CA ALA A 29 7.818 26.126 13.638 1.00 0.00 C ATOM 428 C ALA A 29 7.764 24.879 14.515 1.00 0.00 C ATOM 429 O ALA A 29 8.093 24.927 15.701 1.00 0.00 O ATOM 430 CB ALA A 29 6.421 26.699 13.446 1.00 0.00 C ATOM 0 H ALA A 29 7.826 26.021 11.545 1.00 0.00 H new ATOM 0 HA ALA A 29 8.436 26.868 14.143 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.979 26.913 14.419 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.482 27.619 12.865 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.801 25.976 12.917 1.00 0.00 H new ATOM 436 N CYS A 30 7.346 23.764 13.925 1.00 0.00 N ATOM 437 CA CYS A 30 7.247 22.505 14.652 1.00 0.00 C ATOM 438 C CYS A 30 8.631 21.987 15.034 1.00 0.00 C ATOM 439 O CYS A 30 8.927 21.784 16.211 1.00 0.00 O ATOM 440 CB CYS A 30 6.515 21.460 13.808 1.00 0.00 C ATOM 441 SG CYS A 30 4.968 22.062 13.058 1.00 0.00 S ATOM 0 H CYS A 30 7.070 23.707 12.945 1.00 0.00 H new ATOM 0 HA CYS A 30 6.681 22.686 15.566 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.181 21.117 13.016 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.291 20.596 14.433 1.00 0.00 H new ATOM 446 N VAL A 31 9.476 21.776 14.029 1.00 0.00 N ATOM 447 CA VAL A 31 10.829 21.284 14.258 1.00 0.00 C ATOM 448 C VAL A 31 11.580 22.178 15.238 1.00 0.00 C ATOM 449 O VAL A 31 12.535 21.745 15.884 1.00 0.00 O ATOM 450 CB VAL A 31 11.625 21.198 12.942 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.351 19.879 12.237 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.289 22.375 12.039 1.00 0.00 C ATOM 0 H VAL A 31 9.247 21.938 13.048 1.00 0.00 H new ATOM 0 HA VAL A 31 10.735 20.284 14.682 1.00 0.00 H new ATOM 0 HB VAL A 31 12.688 21.242 13.177 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.922 19.837 11.310 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.647 19.053 12.883 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.287 19.801 12.012 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.860 22.298 11.114 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.223 22.365 11.810 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.542 23.306 12.546 1.00 0.00 H new ATOM 462 N LYS A 32 11.144 23.428 15.343 1.00 0.00 N ATOM 463 CA LYS A 32 11.774 24.385 16.245 1.00 0.00 C ATOM 464 C LYS A 32 11.057 24.417 17.591 1.00 0.00 C ATOM 465 O LYS A 32 11.626 24.838 18.597 1.00 0.00 O ATOM 466 CB LYS A 32 11.772 25.783 15.621 1.00 0.00 C ATOM 467 CG LYS A 32 12.661 26.775 16.350 1.00 0.00 C ATOM 468 CD LYS A 32 13.911 27.097 15.548 1.00 0.00 C ATOM 469 CE LYS A 32 13.887 28.526 15.028 1.00 0.00 C ATOM 470 NZ LYS A 32 15.257 29.099 14.915 1.00 0.00 N ATOM 0 H LYS A 32 10.356 23.803 14.814 1.00 0.00 H new ATOM 0 HA LYS A 32 12.804 24.068 16.409 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.098 25.709 14.584 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.751 26.164 15.608 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.104 27.692 16.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.945 26.366 17.320 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.793 26.951 16.172 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.995 26.405 14.710 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.402 28.549 14.052 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.288 29.145 15.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.197 30.074 14.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.711 29.101 15.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.821 28.523 14.258 1.00 0.00 H new ATOM 484 N GLU A 33 9.806 23.967 17.601 1.00 0.00 N ATOM 485 CA GLU A 33 9.013 23.944 18.825 1.00 0.00 C ATOM 486 C GLU A 33 9.553 22.906 19.804 1.00 0.00 C ATOM 487 O GLU A 33 9.673 23.169 21.000 1.00 0.00 O ATOM 488 CB GLU A 33 7.547 23.644 18.503 1.00 0.00 C ATOM 489 CG GLU A 33 6.669 24.882 18.452 1.00 0.00 C ATOM 490 CD GLU A 33 5.344 24.630 17.760 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.348 24.407 16.531 1.00 0.00 O ATOM 492 OE2 GLU A 33 4.302 24.654 18.448 1.00 0.00 O ATOM 0 H GLU A 33 9.320 23.614 16.776 1.00 0.00 H new ATOM 0 HA GLU A 33 9.082 24.927 19.291 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.492 23.131 17.543 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.152 22.959 19.254 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.483 25.233 19.467 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.201 25.679 17.931 1.00 0.00 H new ATOM 499 N SER A 34 9.878 21.726 19.286 1.00 0.00 N ATOM 500 CA SER A 34 10.402 20.646 20.115 1.00 0.00 C ATOM 501 C SER A 34 11.581 19.960 19.431 1.00 0.00 C ATOM 502 O SER A 34 12.090 20.440 18.420 1.00 0.00 O ATOM 503 CB SER A 34 9.303 19.623 20.410 1.00 0.00 C ATOM 504 OG SER A 34 9.222 19.348 21.798 1.00 0.00 O ATOM 0 H SER A 34 9.788 21.493 18.297 1.00 0.00 H new ATOM 0 HA SER A 34 10.749 21.077 21.054 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.345 20.001 20.054 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.504 18.701 19.864 1.00 0.00 H new ATOM 0 HG SER A 34 8.511 18.693 21.961 1.00 0.00 H new ATOM 510 N GLU A 35 12.009 18.834 19.993 1.00 0.00 N ATOM 511 CA GLU A 35 13.129 18.082 19.439 1.00 0.00 C ATOM 512 C GLU A 35 12.679 16.700 18.972 1.00 0.00 C ATOM 513 O GLU A 35 13.494 15.793 18.807 1.00 0.00 O ATOM 514 CB GLU A 35 14.243 17.943 20.478 1.00 0.00 C ATOM 515 CG GLU A 35 13.746 17.525 21.851 1.00 0.00 C ATOM 516 CD GLU A 35 14.524 16.355 22.422 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.766 16.453 22.505 1.00 0.00 O ATOM 518 OE2 GLU A 35 13.891 15.342 22.785 1.00 0.00 O ATOM 0 H GLU A 35 11.598 18.423 20.831 1.00 0.00 H new ATOM 0 HA GLU A 35 13.511 18.631 18.578 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.968 17.210 20.125 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.768 18.894 20.565 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.819 18.372 22.533 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.691 17.258 21.786 1.00 0.00 H new ATOM 525 N SER A 36 11.375 16.549 18.762 1.00 0.00 N ATOM 526 CA SER A 36 10.815 15.277 18.319 1.00 0.00 C ATOM 527 C SER A 36 10.136 15.426 16.961 1.00 0.00 C ATOM 528 O SER A 36 10.070 14.477 16.180 1.00 0.00 O ATOM 529 CB SER A 36 9.812 14.751 19.348 1.00 0.00 C ATOM 530 OG SER A 36 10.047 13.384 19.636 1.00 0.00 O ATOM 0 H SER A 36 10.687 17.291 18.891 1.00 0.00 H new ATOM 0 HA SER A 36 11.633 14.563 18.221 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.885 15.337 20.264 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.798 14.877 18.969 1.00 0.00 H new ATOM 0 HG SER A 36 9.394 13.072 20.297 1.00 0.00 H new ATOM 536 N TYR A 37 9.634 16.625 16.686 1.00 0.00 N ATOM 537 CA TYR A 37 8.958 16.900 15.424 1.00 0.00 C ATOM 538 C TYR A 37 9.967 17.150 14.308 1.00 0.00 C ATOM 539 O TYR A 37 10.843 18.008 14.428 1.00 0.00 O ATOM 540 CB TYR A 37 8.031 18.108 15.570 1.00 0.00 C ATOM 541 CG TYR A 37 6.973 17.934 16.635 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.926 17.037 16.463 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.020 18.667 17.815 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.956 16.876 17.434 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.055 18.512 18.792 1.00 0.00 C ATOM 546 CZ TYR A 37 5.025 17.615 18.597 1.00 0.00 C ATOM 547 OH TYR A 37 4.062 17.456 19.566 1.00 0.00 O ATOM 0 H TYR A 37 9.683 17.422 17.321 1.00 0.00 H new ATOM 0 HA TYR A 37 8.364 16.025 15.162 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.629 18.988 15.805 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.544 18.299 14.614 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.869 16.455 15.555 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.825 19.370 17.971 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.148 16.175 17.283 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.107 19.090 19.703 1.00 0.00 H new ATOM 0 HH TYR A 37 4.257 18.049 20.322 1.00 0.00 H new ATOM 557 N THR A 38 9.838 16.396 13.221 1.00 0.00 N ATOM 558 CA THR A 38 10.738 16.534 12.083 1.00 0.00 C ATOM 559 C THR A 38 9.976 16.934 10.825 1.00 0.00 C ATOM 560 O THR A 38 10.351 16.558 9.715 1.00 0.00 O ATOM 561 CB THR A 38 11.506 15.227 11.812 1.00 0.00 C ATOM 562 OG1 THR A 38 10.715 14.355 10.997 1.00 0.00 O ATOM 563 CG2 THR A 38 11.862 14.528 13.115 1.00 0.00 C ATOM 0 H THR A 38 9.118 15.683 13.105 1.00 0.00 H new ATOM 0 HA THR A 38 11.451 17.319 12.337 1.00 0.00 H new ATOM 0 HB THR A 38 12.429 15.475 11.288 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.584 14.761 10.115 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.404 13.607 12.898 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.488 15.184 13.720 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.949 14.291 13.662 1.00 0.00 H new ATOM 571 N GLY A 39 8.904 17.699 11.006 1.00 0.00 N ATOM 572 CA GLY A 39 8.106 18.137 9.875 1.00 0.00 C ATOM 573 C GLY A 39 6.866 18.897 10.301 1.00 0.00 C ATOM 574 O GLY A 39 6.604 19.055 11.493 1.00 0.00 O ATOM 0 H GLY A 39 8.574 18.023 11.915 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.713 18.771 9.229 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.812 17.270 9.284 1.00 0.00 H new ATOM 578 N GLY A 40 6.099 19.370 9.323 1.00 0.00 N ATOM 579 CA GLY A 40 4.889 20.114 9.623 1.00 0.00 C ATOM 580 C GLY A 40 4.318 20.809 8.403 1.00 0.00 C ATOM 581 O GLY A 40 5.061 21.343 7.579 1.00 0.00 O ATOM 0 H GLY A 40 6.294 19.251 8.329 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.141 19.435 10.034 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.104 20.856 10.393 1.00 0.00 H new ATOM 585 N PHE A 41 2.995 20.802 8.285 1.00 0.00 N ATOM 586 CA PHE A 41 2.324 21.435 7.155 1.00 0.00 C ATOM 587 C PHE A 41 1.213 22.364 7.633 1.00 0.00 C ATOM 588 O PHE A 41 0.625 22.154 8.694 1.00 0.00 O ATOM 589 CB PHE A 41 1.748 20.372 6.217 1.00 0.00 C ATOM 590 CG PHE A 41 2.636 20.062 5.046 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.920 19.582 5.241 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.185 20.250 3.749 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.739 19.296 4.165 1.00 0.00 C ATOM 594 CE2 PHE A 41 2.999 19.965 2.669 1.00 0.00 C ATOM 595 CZ PHE A 41 4.278 19.487 2.877 1.00 0.00 C ATOM 0 H PHE A 41 2.365 20.365 8.958 1.00 0.00 H new ATOM 0 HA PHE A 41 3.060 22.028 6.613 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.573 19.457 6.782 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.779 20.710 5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.286 19.429 6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.186 20.624 3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.739 18.923 4.331 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.635 20.116 1.663 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.916 19.263 2.035 1.00 0.00 H new ATOM 605 N CYS A 42 0.930 23.394 6.842 1.00 0.00 N ATOM 606 CA CYS A 42 -0.109 24.358 7.183 1.00 0.00 C ATOM 607 C CYS A 42 -1.303 24.226 6.241 1.00 0.00 C ATOM 608 O CYS A 42 -1.143 23.936 5.057 1.00 0.00 O ATOM 609 CB CYS A 42 0.447 25.782 7.122 1.00 0.00 C ATOM 610 SG CYS A 42 -0.624 27.032 7.902 1.00 0.00 S ATOM 0 H CYS A 42 1.406 23.582 5.960 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.444 24.149 8.199 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.423 25.801 7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.605 26.055 6.079 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.301 27.160 9.155 1.00 0.00 H new ATOM 615 N ASN A 43 -2.500 24.441 6.779 1.00 0.00 N ATOM 616 CA ASN A 43 -3.721 24.346 5.987 1.00 0.00 C ATOM 617 C ASN A 43 -4.740 25.390 6.432 1.00 0.00 C ATOM 618 O ASN A 43 -4.938 25.611 7.626 1.00 0.00 O ATOM 619 CB ASN A 43 -4.324 22.945 6.108 1.00 0.00 C ATOM 620 CG ASN A 43 -4.074 22.100 4.874 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.051 21.276 4.513 1.00 0.00 O flip ATOM 622 ND2 ASN A 43 -3.015 22.187 4.252 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.650 24.682 7.759 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.464 24.535 4.945 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.902 22.445 6.979 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.398 23.028 6.277 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.291 22.834 4.565 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.861 21.612 3.423 1.00 0.00 H new ATOM 629 N GLY A 44 -5.386 26.030 5.462 1.00 0.00 N ATOM 630 CA GLY A 44 -6.378 27.043 5.774 1.00 0.00 C ATOM 631 C GLY A 44 -7.791 26.493 5.763 1.00 0.00 C ATOM 632 O GLY A 44 -8.314 26.127 4.711 1.00 0.00 O ATOM 0 H GLY A 44 -5.240 25.865 4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.164 27.467 6.755 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.302 27.856 5.052 1.00 0.00 H new ATOM 636 N ARG A 45 -8.410 26.435 6.938 1.00 0.00 N ATOM 637 CA ARG A 45 -9.770 25.923 7.060 1.00 0.00 C ATOM 638 C ARG A 45 -10.561 26.723 8.091 1.00 0.00 C ATOM 639 O ARG A 45 -9.999 27.421 8.936 1.00 0.00 O ATOM 640 CB ARG A 45 -9.748 24.445 7.453 1.00 0.00 C ATOM 641 CG ARG A 45 -9.713 23.499 6.263 1.00 0.00 C ATOM 642 CD ARG A 45 -10.022 22.070 6.679 1.00 0.00 C ATOM 643 NE ARG A 45 -8.811 21.267 6.821 1.00 0.00 N ATOM 644 CZ ARG A 45 -8.806 20.015 7.264 1.00 0.00 C ATOM 645 NH1 ARG A 45 -9.944 19.425 7.606 1.00 0.00 N ATOM 646 NH2 ARG A 45 -7.663 19.349 7.365 1.00 0.00 N ATOM 0 H ARG A 45 -7.992 26.736 7.818 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.259 26.027 6.091 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.877 24.258 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.629 24.225 8.056 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.436 23.826 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.730 23.538 5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -10.565 22.077 7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.677 21.611 5.939 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.919 21.691 6.566 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -10.825 19.933 7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.938 18.463 7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.786 19.798 7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.661 18.388 7.705 1.00 0.00 H new ATOM 660 N PRO A 46 -11.896 26.621 8.022 1.00 0.00 N ATOM 661 CA PRO A 46 -12.793 27.327 8.942 1.00 0.00 C ATOM 662 C PRO A 46 -12.725 26.770 10.360 1.00 0.00 C ATOM 663 O PRO A 46 -12.507 25.577 10.574 1.00 0.00 O ATOM 664 CB PRO A 46 -14.179 27.088 8.339 1.00 0.00 C ATOM 665 CG PRO A 46 -14.043 25.823 7.566 1.00 0.00 C ATOM 666 CD PRO A 46 -12.634 25.807 7.041 1.00 0.00 C ATOM 0 HA PRO A 46 -12.531 28.381 9.038 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.938 26.997 9.116 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.479 27.915 7.695 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.233 24.956 8.199 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.764 25.785 6.749 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.239 24.793 6.981 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.573 26.232 6.039 1.00 0.00 H new ATOM 674 N PRO A 47 -12.918 27.651 11.353 1.00 0.00 N ATOM 675 CA PRO A 47 -13.178 29.073 11.110 1.00 0.00 C ATOM 676 C PRO A 47 -11.954 29.802 10.568 1.00 0.00 C ATOM 677 O PRO A 47 -12.038 30.523 9.574 1.00 0.00 O ATOM 678 CB PRO A 47 -13.549 29.607 12.495 1.00 0.00 C ATOM 679 CG PRO A 47 -12.885 28.677 13.451 1.00 0.00 C ATOM 680 CD PRO A 47 -12.895 27.327 12.789 1.00 0.00 C ATOM 0 HA PRO A 47 -13.953 29.223 10.359 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.199 30.630 12.631 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.629 29.617 12.639 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.866 28.999 13.665 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.417 28.649 14.402 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.014 26.743 13.055 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.766 26.742 13.083 1.00 0.00 H new ATOM 688 N PHE A 48 -10.816 29.610 11.228 1.00 0.00 N ATOM 689 CA PHE A 48 -9.574 30.250 10.812 1.00 0.00 C ATOM 690 C PHE A 48 -8.516 29.208 10.462 1.00 0.00 C ATOM 691 O PHE A 48 -8.618 28.046 10.855 1.00 0.00 O ATOM 692 CB PHE A 48 -9.054 31.170 11.919 1.00 0.00 C ATOM 693 CG PHE A 48 -8.129 30.483 12.883 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.491 29.284 13.476 1.00 0.00 C ATOM 695 CD2 PHE A 48 -6.898 31.036 13.197 1.00 0.00 C ATOM 696 CE1 PHE A 48 -7.643 28.651 14.365 1.00 0.00 C ATOM 697 CE2 PHE A 48 -6.045 30.407 14.084 1.00 0.00 C ATOM 698 CZ PHE A 48 -6.418 29.212 14.668 1.00 0.00 C ATOM 0 H PHE A 48 -10.729 29.016 12.053 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.781 30.845 9.922 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.533 32.013 11.465 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -9.902 31.578 12.469 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -9.447 28.839 13.241 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -6.601 31.970 12.743 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -7.938 27.718 14.822 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.088 30.849 14.320 1.00 0.00 H new ATOM 0 HZ PHE A 48 -5.753 28.717 15.360 1.00 0.00 H new ATOM 708 N LYS A 49 -7.499 29.633 9.719 1.00 0.00 N ATOM 709 CA LYS A 49 -6.420 28.739 9.315 1.00 0.00 C ATOM 710 C LYS A 49 -5.814 28.036 10.526 1.00 0.00 C ATOM 711 O LYS A 49 -5.912 28.524 11.651 1.00 0.00 O ATOM 712 CB LYS A 49 -5.335 29.520 8.570 1.00 0.00 C ATOM 713 CG LYS A 49 -5.702 29.849 7.133 1.00 0.00 C ATOM 714 CD LYS A 49 -5.828 31.349 6.920 1.00 0.00 C ATOM 715 CE LYS A 49 -7.272 31.809 7.040 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.423 32.906 8.037 1.00 0.00 N ATOM 0 H LYS A 49 -7.400 30.591 9.384 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.838 27.984 8.649 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.133 30.447 9.106 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.412 28.940 8.577 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.943 29.448 6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.644 29.364 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.216 31.874 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.442 31.611 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.627 32.151 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.899 30.966 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.421 33.192 8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.108 32.572 8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.845 33.720 7.747 1.00 0.00 H new ATOM 730 N GLN A 50 -5.188 26.888 10.286 1.00 0.00 N ATOM 731 CA GLN A 50 -4.565 26.120 11.357 1.00 0.00 C ATOM 732 C GLN A 50 -3.232 25.534 10.903 1.00 0.00 C ATOM 733 O GLN A 50 -3.022 25.288 9.715 1.00 0.00 O ATOM 734 CB GLN A 50 -5.498 24.998 11.817 1.00 0.00 C ATOM 735 CG GLN A 50 -4.964 24.209 13.001 1.00 0.00 C ATOM 736 CD GLN A 50 -4.277 22.923 12.583 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.000 22.709 11.403 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.998 22.060 13.552 1.00 0.00 N ATOM 0 H GLN A 50 -5.099 26.470 9.360 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.379 26.795 12.193 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.464 25.427 12.083 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.670 24.316 10.984 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.260 24.828 13.558 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.786 23.974 13.677 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.246 22.279 14.517 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.536 21.178 13.332 1.00 0.00 H new ATOM 747 N CYS A 51 -2.334 25.313 11.857 1.00 0.00 N ATOM 748 CA CYS A 51 -1.020 24.757 11.556 1.00 0.00 C ATOM 749 C CYS A 51 -0.879 23.351 12.132 1.00 0.00 C ATOM 750 O CYS A 51 -1.249 23.098 13.279 1.00 0.00 O ATOM 751 CB CYS A 51 0.080 25.662 12.116 1.00 0.00 C ATOM 752 SG CYS A 51 1.149 26.407 10.843 1.00 0.00 S ATOM 0 H CYS A 51 -2.492 25.510 12.845 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.917 24.699 10.472 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.382 26.459 12.699 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.699 25.083 12.801 1.00 0.00 H new ATOM 757 N PHE A 52 -0.343 22.439 11.328 1.00 0.00 N ATOM 758 CA PHE A 52 -0.154 21.058 11.757 1.00 0.00 C ATOM 759 C PHE A 52 1.318 20.661 11.678 1.00 0.00 C ATOM 760 O PHE A 52 2.051 21.120 10.802 1.00 0.00 O ATOM 761 CB PHE A 52 -0.995 20.115 10.896 1.00 0.00 C ATOM 762 CG PHE A 52 -2.110 19.448 11.650 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.836 18.604 12.714 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.431 19.666 11.295 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.860 17.989 13.410 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.460 19.053 11.987 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.173 18.215 13.046 1.00 0.00 C ATOM 0 H PHE A 52 -0.032 22.631 10.376 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.479 20.978 12.794 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.416 20.676 10.062 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.346 19.349 10.470 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.811 18.425 13.003 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.660 20.322 10.468 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.634 17.333 14.237 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.486 19.230 11.699 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.974 17.737 13.589 1.00 0.00 H new ATOM 777 N CYS A 53 1.743 19.805 12.601 1.00 0.00 N ATOM 778 CA CYS A 53 3.126 19.345 12.639 1.00 0.00 C ATOM 779 C CYS A 53 3.214 17.858 12.309 1.00 0.00 C ATOM 780 O CYS A 53 2.241 17.118 12.457 1.00 0.00 O ATOM 781 CB CYS A 53 3.736 19.610 14.017 1.00 0.00 C ATOM 782 SG CYS A 53 3.589 21.338 14.576 1.00 0.00 S ATOM 0 H CYS A 53 1.149 19.416 13.333 1.00 0.00 H new ATOM 0 HA CYS A 53 3.688 19.900 11.888 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.253 18.961 14.747 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.791 19.335 13.995 1.00 0.00 H new ATOM 787 N THR A 54 4.389 17.425 11.860 1.00 0.00 N ATOM 788 CA THR A 54 4.605 16.028 11.508 1.00 0.00 C ATOM 789 C THR A 54 5.924 15.516 12.074 1.00 0.00 C ATOM 790 O THR A 54 6.919 16.240 12.112 1.00 0.00 O ATOM 791 CB THR A 54 4.602 15.826 9.981 1.00 0.00 C ATOM 792 OG1 THR A 54 5.657 16.588 9.384 1.00 0.00 O ATOM 793 CG2 THR A 54 3.267 16.244 9.383 1.00 0.00 C ATOM 0 H THR A 54 5.205 18.023 11.732 1.00 0.00 H new ATOM 0 HA THR A 54 3.782 15.462 11.943 1.00 0.00 H new ATOM 0 HB THR A 54 4.759 14.767 9.776 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.649 16.453 8.413 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.288 16.093 8.304 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.469 15.642 9.818 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.086 17.297 9.598 1.00 0.00 H new ATOM 801 N LYS A 55 5.927 14.262 12.514 1.00 0.00 N ATOM 802 CA LYS A 55 7.125 13.651 13.078 1.00 0.00 C ATOM 803 C LYS A 55 7.179 12.161 12.754 1.00 0.00 C ATOM 804 O LYS A 55 6.165 11.527 12.463 1.00 0.00 O ATOM 805 CB LYS A 55 7.162 13.856 14.594 1.00 0.00 C ATOM 806 CG LYS A 55 6.363 12.822 15.367 1.00 0.00 C ATOM 807 CD LYS A 55 4.891 12.860 14.991 1.00 0.00 C ATOM 808 CE LYS A 55 4.017 12.307 16.106 1.00 0.00 C ATOM 809 NZ LYS A 55 4.244 10.850 16.319 1.00 0.00 N ATOM 0 H LYS A 55 5.112 13.649 12.491 1.00 0.00 H new ATOM 0 HA LYS A 55 7.994 14.134 12.631 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.198 13.828 14.931 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.778 14.849 14.827 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.765 11.828 15.169 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.471 13.002 16.437 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.597 13.886 14.772 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.732 12.281 14.081 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.224 12.846 17.031 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.968 12.480 15.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.334 10.348 16.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.874 10.485 15.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.683 10.699 17.250 1.00 0.00 H new ATOM 823 N PRO A 56 8.390 11.587 12.806 1.00 0.00 N ATOM 824 CA PRO A 56 8.605 10.165 12.524 1.00 0.00 C ATOM 825 C PRO A 56 8.024 9.264 13.608 1.00 0.00 C ATOM 826 O PRO A 56 8.510 9.243 14.739 1.00 0.00 O ATOM 827 CB PRO A 56 10.130 10.038 12.484 1.00 0.00 C ATOM 828 CG PRO A 56 10.626 11.159 13.330 1.00 0.00 C ATOM 829 CD PRO A 56 9.643 12.282 13.146 1.00 0.00 C ATOM 0 HA PRO A 56 8.113 9.854 11.603 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.457 9.074 12.873 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.507 10.115 11.464 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.687 10.861 14.377 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.628 11.463 13.027 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.539 12.877 14.053 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.953 12.962 12.352 1.00 0.00 H new ATOM 837 N CYS A 57 6.980 8.520 13.255 1.00 0.00 N ATOM 838 CA CYS A 57 6.332 7.617 14.198 1.00 0.00 C ATOM 839 C CYS A 57 7.357 6.717 14.882 1.00 0.00 C ATOM 840 O CYS A 57 8.511 6.640 14.461 1.00 0.00 O ATOM 841 CB CYS A 57 5.285 6.762 13.480 1.00 0.00 C ATOM 842 SG CYS A 57 4.132 7.716 12.442 1.00 0.00 S ATOM 0 H CYS A 57 6.565 8.525 12.323 1.00 0.00 H new ATOM 0 HA CYS A 57 5.839 8.220 14.960 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.796 6.028 12.857 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.713 6.206 14.223 1.00 0.00 H new