USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 458 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 39 CYS SG : rot 10:sc= 1.25 USER MOD Set 1.2: A 42 CYS SG : rot -74:sc= 0.174 USER MOD Set 1.3: A 60 CYS SG : rot 180:sc= 0.381 USER MOD Set 1.4: A 64 CYS SG : rot 162:sc= -0.69 USER MOD Set 2.1: A 27 SER OG : rot -170:sc= -0.526 USER MOD Set 2.2: A 51 HIS : no HD1:sc= -5.53! C(o=-6.1!,f=-12!) USER MOD Set 3.1: A 12 CYS SG : rot 110:sc= 0.534 USER MOD Set 3.2: A 15 CYS SG : rot -45:sc= -1.38 USER MOD Set 3.3: A 33 HIS : no HE2:sc= -1.63 K(o=-4.2,f=-7.6!) USER MOD Set 3.4: A 36 CYS SG : rot -49:sc= -1.73 USER MOD Single : A 10 SER OG : rot 37:sc= 0.0582 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.637 (180deg=-1.42) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0331) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0413 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS :FLIP no HE2:sc= -2.05 F(o=-2.7!,f=-2) USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= -0.459 (180deg=-0.737) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 62 LYS NZ :NH3+ 161:sc= -0.0151 (180deg=-0.188) USER MOD Single : A 65 TYR OH : rot 93:sc= 0.823 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N SER A 10 -13.451 2.819 -7.614 1.00 0.00 N ATOM 94 CA SER A 10 -12.162 2.860 -8.296 1.00 0.00 C ATOM 95 C SER A 10 -11.697 1.454 -8.664 1.00 0.00 C ATOM 96 O SER A 10 -11.915 0.500 -7.917 1.00 0.00 O ATOM 97 CB SER A 10 -11.115 3.541 -7.413 1.00 0.00 C ATOM 98 OG SER A 10 -11.500 4.868 -7.098 1.00 0.00 O ATOM 0 HA SER A 10 -12.283 3.436 -9.214 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.982 2.970 -6.494 1.00 0.00 H new ATOM 0 HB3 SER A 10 -10.153 3.550 -7.925 1.00 0.00 H new ATOM 0 HG SER A 10 -12.471 4.905 -6.970 1.00 0.00 H new ATOM 104 N LYS A 11 -11.055 1.334 -9.821 1.00 0.00 N ATOM 105 CA LYS A 11 -10.557 0.047 -10.290 1.00 0.00 C ATOM 106 C LYS A 11 -9.169 -0.238 -9.725 1.00 0.00 C ATOM 107 O LYS A 11 -8.573 0.609 -9.059 1.00 0.00 O ATOM 108 CB LYS A 11 -10.512 0.021 -11.820 1.00 0.00 C ATOM 109 CG LYS A 11 -11.795 -0.484 -12.457 1.00 0.00 C ATOM 110 CD LYS A 11 -11.911 -0.037 -13.905 1.00 0.00 C ATOM 111 CE LYS A 11 -12.873 -0.919 -14.685 1.00 0.00 C ATOM 112 NZ LYS A 11 -14.286 -0.479 -14.521 1.00 0.00 N ATOM 0 H LYS A 11 -10.867 2.113 -10.452 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.239 -0.728 -9.939 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.306 1.027 -12.186 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.684 -0.611 -12.140 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.823 -1.573 -12.408 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.652 -0.117 -11.892 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.253 0.997 -13.941 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.928 -0.064 -14.375 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.607 -0.900 -15.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.773 -1.951 -14.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.910 -1.105 -15.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.548 -0.521 -13.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.388 0.497 -14.865 1.00 0.00 H new ATOM 126 N CYS A 12 -8.658 -1.434 -9.997 1.00 0.00 N ATOM 127 CA CYS A 12 -7.340 -1.831 -9.517 1.00 0.00 C ATOM 128 C CYS A 12 -6.298 -1.706 -10.625 1.00 0.00 C ATOM 129 O CYS A 12 -6.456 -2.238 -11.723 1.00 0.00 O ATOM 130 CB CYS A 12 -7.376 -3.269 -8.995 1.00 0.00 C ATOM 131 SG CYS A 12 -5.769 -3.881 -8.394 1.00 0.00 S ATOM 0 H CYS A 12 -9.138 -2.146 -10.548 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.061 -1.163 -8.702 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.103 -3.332 -8.185 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.728 -3.925 -9.791 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.808 -4.004 -7.100 1.00 0.00 H new ATOM 136 N PRO A 13 -5.206 -0.985 -10.330 1.00 0.00 N ATOM 137 CA PRO A 13 -4.115 -0.773 -11.287 1.00 0.00 C ATOM 138 C PRO A 13 -3.322 -2.048 -11.553 1.00 0.00 C ATOM 139 O PRO A 13 -2.299 -2.023 -12.238 1.00 0.00 O ATOM 140 CB PRO A 13 -3.234 0.271 -10.596 1.00 0.00 C ATOM 141 CG PRO A 13 -3.510 0.096 -9.142 1.00 0.00 C ATOM 142 CD PRO A 13 -4.951 -0.321 -9.041 1.00 0.00 C ATOM 0 HA PRO A 13 -4.484 -0.459 -12.263 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.180 0.111 -10.821 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.481 1.280 -10.927 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.854 -0.659 -8.708 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.333 1.023 -8.597 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.116 -0.997 -8.202 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.608 0.536 -8.894 1.00 0.00 H new ATOM 150 N LYS A 14 -3.800 -3.161 -11.008 1.00 0.00 N ATOM 151 CA LYS A 14 -3.137 -4.447 -11.187 1.00 0.00 C ATOM 152 C LYS A 14 -3.966 -5.367 -12.078 1.00 0.00 C ATOM 153 O LYS A 14 -3.516 -5.786 -13.145 1.00 0.00 O ATOM 154 CB LYS A 14 -2.896 -5.114 -9.831 1.00 0.00 C ATOM 155 CG LYS A 14 -1.827 -6.192 -9.864 1.00 0.00 C ATOM 156 CD LYS A 14 -1.117 -6.315 -8.526 1.00 0.00 C ATOM 157 CE LYS A 14 0.223 -7.021 -8.669 1.00 0.00 C ATOM 158 NZ LYS A 14 1.257 -6.131 -9.265 1.00 0.00 N ATOM 0 H LYS A 14 -4.645 -3.198 -10.438 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.177 -4.268 -11.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.609 -4.352 -9.107 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.830 -5.552 -9.480 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.281 -7.148 -10.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.100 -5.961 -10.643 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.963 -5.323 -8.102 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.747 -6.866 -7.828 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.559 -7.364 -7.691 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.102 -7.906 -9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.203 -6.501 -9.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.132 -6.096 -10.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.159 -5.173 -8.872 1.00 0.00 H new ATOM 172 N CYS A 15 -5.179 -5.677 -11.634 1.00 0.00 N ATOM 173 CA CYS A 15 -6.072 -6.547 -12.390 1.00 0.00 C ATOM 174 C CYS A 15 -7.256 -5.760 -12.944 1.00 0.00 C ATOM 175 O CYS A 15 -8.318 -6.324 -13.213 1.00 0.00 O ATOM 176 CB CYS A 15 -6.573 -7.691 -11.507 1.00 0.00 C ATOM 177 SG CYS A 15 -7.436 -7.143 -9.999 1.00 0.00 S ATOM 0 H CYS A 15 -5.567 -5.338 -10.753 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.511 -6.963 -13.227 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.247 -8.318 -12.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.725 -8.314 -11.222 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.755 -6.192 -9.431 1.00 0.00 H new ATOM 182 N ASP A 16 -7.067 -4.456 -13.111 1.00 0.00 N ATOM 183 CA ASP A 16 -8.119 -3.592 -13.634 1.00 0.00 C ATOM 184 C ASP A 16 -9.495 -4.083 -13.195 1.00 0.00 C ATOM 185 O ASP A 16 -10.387 -4.285 -14.020 1.00 0.00 O ATOM 186 CB ASP A 16 -8.048 -3.533 -15.161 1.00 0.00 C ATOM 187 CG ASP A 16 -8.832 -2.368 -15.732 1.00 0.00 C ATOM 188 OD1 ASP A 16 -8.983 -1.350 -15.024 1.00 0.00 O ATOM 189 OD2 ASP A 16 -9.295 -2.473 -16.887 1.00 0.00 O ATOM 0 H ASP A 16 -6.195 -3.974 -12.892 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.966 -2.591 -13.232 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.006 -3.453 -15.471 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.433 -4.465 -15.576 1.00 0.00 H new ATOM 194 N LYS A 17 -9.660 -4.276 -11.891 1.00 0.00 N ATOM 195 CA LYS A 17 -10.926 -4.744 -11.341 1.00 0.00 C ATOM 196 C LYS A 17 -11.536 -3.698 -10.412 1.00 0.00 C ATOM 197 O LYS A 17 -10.826 -2.865 -9.847 1.00 0.00 O ATOM 198 CB LYS A 17 -10.722 -6.058 -10.582 1.00 0.00 C ATOM 199 CG LYS A 17 -10.746 -7.286 -11.475 1.00 0.00 C ATOM 200 CD LYS A 17 -11.006 -8.552 -10.676 1.00 0.00 C ATOM 201 CE LYS A 17 -12.487 -8.730 -10.380 1.00 0.00 C ATOM 202 NZ LYS A 17 -13.222 -9.292 -11.546 1.00 0.00 N ATOM 0 H LYS A 17 -8.932 -4.115 -11.195 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.613 -4.913 -12.170 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.768 -6.020 -10.056 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.500 -6.155 -9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.519 -7.169 -12.235 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.794 -7.374 -11.999 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.638 -9.415 -11.231 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.449 -8.514 -9.740 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.609 -9.390 -9.521 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.921 -7.768 -10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.228 -9.398 -11.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.127 -8.650 -12.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.825 -10.221 -11.791 1.00 0.00 H new ATOM 216 N THR A 18 -12.855 -3.748 -10.258 1.00 0.00 N ATOM 217 CA THR A 18 -13.560 -2.806 -9.398 1.00 0.00 C ATOM 218 C THR A 18 -13.239 -3.056 -7.929 1.00 0.00 C ATOM 219 O THR A 18 -13.796 -3.961 -7.307 1.00 0.00 O ATOM 220 CB THR A 18 -15.084 -2.891 -9.601 1.00 0.00 C ATOM 221 OG1 THR A 18 -15.398 -2.808 -10.995 1.00 0.00 O ATOM 222 CG2 THR A 18 -15.794 -1.776 -8.848 1.00 0.00 C ATOM 0 H THR A 18 -13.457 -4.431 -10.718 1.00 0.00 H new ATOM 0 HA THR A 18 -13.220 -1.809 -9.677 1.00 0.00 H new ATOM 0 HB THR A 18 -15.427 -3.848 -9.208 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.369 -2.865 -11.116 1.00 0.00 H new ATOM 0 HG21 THR A 18 -16.869 -1.857 -9.007 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.577 -1.861 -7.783 1.00 0.00 H new ATOM 0 HG23 THR A 18 -15.445 -0.810 -9.214 1.00 0.00 H new ATOM 230 N VAL A 19 -12.338 -2.248 -7.378 1.00 0.00 N ATOM 231 CA VAL A 19 -11.945 -2.381 -5.981 1.00 0.00 C ATOM 232 C VAL A 19 -13.067 -1.937 -5.049 1.00 0.00 C ATOM 233 O VAL A 19 -13.199 -0.753 -4.739 1.00 0.00 O ATOM 234 CB VAL A 19 -10.680 -1.558 -5.673 1.00 0.00 C ATOM 235 CG1 VAL A 19 -10.320 -1.663 -4.198 1.00 0.00 C ATOM 236 CG2 VAL A 19 -9.522 -2.014 -6.547 1.00 0.00 C ATOM 0 H VAL A 19 -11.867 -1.494 -7.879 1.00 0.00 H new ATOM 0 HA VAL A 19 -11.733 -3.437 -5.811 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.885 -0.511 -5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.424 -1.075 -3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -11.144 -1.283 -3.594 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -10.134 -2.706 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.637 -1.422 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.314 -3.067 -6.356 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.784 -1.881 -7.597 1.00 0.00 H new ATOM 246 N TYR A 20 -13.874 -2.895 -4.605 1.00 0.00 N ATOM 247 CA TYR A 20 -14.987 -2.602 -3.710 1.00 0.00 C ATOM 248 C TYR A 20 -14.514 -1.813 -2.492 1.00 0.00 C ATOM 249 O TYR A 20 -13.496 -2.142 -1.882 1.00 0.00 O ATOM 250 CB TYR A 20 -15.661 -3.899 -3.260 1.00 0.00 C ATOM 251 CG TYR A 20 -16.772 -4.354 -4.180 1.00 0.00 C ATOM 252 CD1 TYR A 20 -16.505 -4.728 -5.491 1.00 0.00 C ATOM 253 CD2 TYR A 20 -18.087 -4.412 -3.737 1.00 0.00 C ATOM 254 CE1 TYR A 20 -17.516 -5.144 -6.335 1.00 0.00 C ATOM 255 CE2 TYR A 20 -19.105 -4.828 -4.574 1.00 0.00 C ATOM 256 CZ TYR A 20 -18.815 -5.192 -5.872 1.00 0.00 C ATOM 257 OH TYR A 20 -19.825 -5.607 -6.709 1.00 0.00 O ATOM 0 H TYR A 20 -13.778 -3.880 -4.850 1.00 0.00 H new ATOM 0 HA TYR A 20 -15.709 -1.995 -4.256 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -14.909 -4.686 -3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -16.065 -3.760 -2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -15.489 -4.693 -5.857 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -18.318 -4.127 -2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -17.291 -5.430 -7.352 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -20.122 -4.868 -4.213 1.00 0.00 H new ATOM 0 HH TYR A 20 -20.679 -5.584 -6.228 1.00 0.00 H new ATOM 267 N PHE A 21 -15.261 -0.770 -2.145 1.00 0.00 N ATOM 268 CA PHE A 21 -14.919 0.067 -1.001 1.00 0.00 C ATOM 269 C PHE A 21 -14.748 -0.777 0.259 1.00 0.00 C ATOM 270 O PHE A 21 -13.992 -0.418 1.162 1.00 0.00 O ATOM 271 CB PHE A 21 -16.001 1.125 -0.775 1.00 0.00 C ATOM 272 CG PHE A 21 -16.071 1.619 0.642 1.00 0.00 C ATOM 273 CD1 PHE A 21 -14.944 2.120 1.271 1.00 0.00 C ATOM 274 CD2 PHE A 21 -17.265 1.581 1.344 1.00 0.00 C ATOM 275 CE1 PHE A 21 -15.006 2.574 2.575 1.00 0.00 C ATOM 276 CE2 PHE A 21 -17.333 2.034 2.648 1.00 0.00 C ATOM 277 CZ PHE A 21 -16.202 2.532 3.264 1.00 0.00 C ATOM 0 H PHE A 21 -16.106 -0.484 -2.639 1.00 0.00 H new ATOM 0 HA PHE A 21 -13.973 0.564 -1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -15.815 1.971 -1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -16.969 0.709 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -14.006 2.156 0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -18.153 1.193 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.119 2.961 3.055 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -18.270 1.999 3.185 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.253 2.888 4.282 1.00 0.00 H new ATOM 287 N ALA A 22 -15.455 -1.901 0.312 1.00 0.00 N ATOM 288 CA ALA A 22 -15.380 -2.797 1.459 1.00 0.00 C ATOM 289 C ALA A 22 -13.958 -3.305 1.667 1.00 0.00 C ATOM 290 O ALA A 22 -13.396 -3.176 2.755 1.00 0.00 O ATOM 291 CB ALA A 22 -16.339 -3.965 1.280 1.00 0.00 C ATOM 0 H ALA A 22 -16.086 -2.213 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.670 -2.235 2.347 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.272 -4.626 2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -17.358 -3.589 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -16.075 -4.518 0.379 1.00 0.00 H new ATOM 297 N GLU A 23 -13.382 -3.884 0.618 1.00 0.00 N ATOM 298 CA GLU A 23 -12.025 -4.413 0.688 1.00 0.00 C ATOM 299 C GLU A 23 -11.040 -3.479 -0.010 1.00 0.00 C ATOM 300 O GLU A 23 -9.925 -3.875 -0.349 1.00 0.00 O ATOM 301 CB GLU A 23 -11.962 -5.804 0.054 1.00 0.00 C ATOM 302 CG GLU A 23 -12.469 -6.910 0.963 1.00 0.00 C ATOM 303 CD GLU A 23 -13.973 -6.870 1.150 1.00 0.00 C ATOM 304 OE1 GLU A 23 -14.696 -7.320 0.236 1.00 0.00 O ATOM 305 OE2 GLU A 23 -14.428 -6.389 2.208 1.00 0.00 O ATOM 0 H GLU A 23 -13.833 -3.999 -0.289 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.746 -4.488 1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -12.549 -5.802 -0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -10.931 -6.020 -0.227 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.184 -7.876 0.546 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.984 -6.827 1.935 1.00 0.00 H new ATOM 312 N LYS A 24 -11.461 -2.236 -0.222 1.00 0.00 N ATOM 313 CA LYS A 24 -10.618 -1.244 -0.879 1.00 0.00 C ATOM 314 C LYS A 24 -9.512 -0.766 0.056 1.00 0.00 C ATOM 315 O LYS A 24 -9.781 -0.263 1.147 1.00 0.00 O ATOM 316 CB LYS A 24 -11.461 -0.053 -1.340 1.00 0.00 C ATOM 317 CG LYS A 24 -10.638 1.103 -1.878 1.00 0.00 C ATOM 318 CD LYS A 24 -11.487 2.057 -2.702 1.00 0.00 C ATOM 319 CE LYS A 24 -12.213 3.061 -1.819 1.00 0.00 C ATOM 320 NZ LYS A 24 -12.861 4.136 -2.620 1.00 0.00 N ATOM 0 H LYS A 24 -12.381 -1.892 0.052 1.00 0.00 H new ATOM 0 HA LYS A 24 -10.157 -1.713 -1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.153 -0.386 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.064 0.300 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.183 1.644 -1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.824 0.717 -2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.854 2.587 -3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.214 1.490 -3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.968 2.544 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.507 3.506 -1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.345 4.800 -1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.138 4.646 -3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.553 3.714 -3.271 1.00 0.00 H new ATOM 334 N VAL A 25 -8.266 -0.925 -0.379 1.00 0.00 N ATOM 335 CA VAL A 25 -7.118 -0.507 0.417 1.00 0.00 C ATOM 336 C VAL A 25 -6.339 0.602 -0.281 1.00 0.00 C ATOM 337 O VAL A 25 -5.772 0.396 -1.354 1.00 0.00 O ATOM 338 CB VAL A 25 -6.170 -1.687 0.698 1.00 0.00 C ATOM 339 CG1 VAL A 25 -5.604 -2.238 -0.602 1.00 0.00 C ATOM 340 CG2 VAL A 25 -5.052 -1.260 1.637 1.00 0.00 C ATOM 0 H VAL A 25 -8.026 -1.341 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.509 -0.132 1.363 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.739 -2.480 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.936 -3.071 -0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.420 -2.584 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.050 -1.454 -1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.391 -2.106 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.483 -0.450 1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.479 -0.917 2.579 1.00 0.00 H new ATOM 350 N SER A 26 -6.315 1.779 0.336 1.00 0.00 N ATOM 351 CA SER A 26 -5.608 2.923 -0.228 1.00 0.00 C ATOM 352 C SER A 26 -4.098 2.748 -0.096 1.00 0.00 C ATOM 353 O SER A 26 -3.610 2.205 0.895 1.00 0.00 O ATOM 354 CB SER A 26 -6.046 4.214 0.468 1.00 0.00 C ATOM 355 OG SER A 26 -5.639 4.224 1.825 1.00 0.00 O ATOM 0 H SER A 26 -6.777 1.965 1.226 1.00 0.00 H new ATOM 0 HA SER A 26 -5.858 2.987 -1.287 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.619 5.073 -0.050 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.130 4.313 0.409 1.00 0.00 H new ATOM 0 HG SER A 26 -5.929 5.059 2.247 1.00 0.00 H new ATOM 361 N SER A 27 -3.365 3.211 -1.103 1.00 0.00 N ATOM 362 CA SER A 27 -1.910 3.103 -1.102 1.00 0.00 C ATOM 363 C SER A 27 -1.307 3.875 -2.271 1.00 0.00 C ATOM 364 O SER A 27 -1.619 3.610 -3.433 1.00 0.00 O ATOM 365 CB SER A 27 -1.488 1.634 -1.174 1.00 0.00 C ATOM 366 OG SER A 27 -0.162 1.461 -0.704 1.00 0.00 O ATOM 0 H SER A 27 -3.754 3.664 -1.930 1.00 0.00 H new ATOM 0 HA SER A 27 -1.538 3.536 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.170 1.027 -0.579 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.562 1.281 -2.203 1.00 0.00 H new ATOM 0 HG SER A 27 0.140 0.551 -0.905 1.00 0.00 H new ATOM 372 N LEU A 28 -0.442 4.833 -1.956 1.00 0.00 N ATOM 373 CA LEU A 28 0.206 5.646 -2.979 1.00 0.00 C ATOM 374 C LEU A 28 -0.828 6.365 -3.839 1.00 0.00 C ATOM 375 O LEU A 28 -0.619 6.577 -5.033 1.00 0.00 O ATOM 376 CB LEU A 28 1.101 4.773 -3.861 1.00 0.00 C ATOM 377 CG LEU A 28 2.551 4.620 -3.402 1.00 0.00 C ATOM 378 CD1 LEU A 28 2.626 3.766 -2.145 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.400 4.015 -4.510 1.00 0.00 C ATOM 0 H LEU A 28 -0.173 5.066 -1.000 1.00 0.00 H new ATOM 0 HA LEU A 28 0.819 6.395 -2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.655 3.781 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.102 5.190 -4.868 1.00 0.00 H new ATOM 0 HG LEU A 28 2.944 5.610 -3.169 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.666 3.668 -1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.051 4.239 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.215 2.778 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.429 3.913 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.007 3.033 -4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.373 4.664 -5.385 1.00 0.00 H new ATOM 391 N GLY A 29 -1.945 6.740 -3.223 1.00 0.00 N ATOM 392 CA GLY A 29 -2.995 7.434 -3.946 1.00 0.00 C ATOM 393 C GLY A 29 -3.679 6.547 -4.967 1.00 0.00 C ATOM 394 O GLY A 29 -4.071 7.008 -6.039 1.00 0.00 O ATOM 0 H GLY A 29 -2.142 6.576 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.736 7.805 -3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.572 8.303 -4.450 1.00 0.00 H new ATOM 398 N LYS A 30 -3.823 5.268 -4.635 1.00 0.00 N ATOM 399 CA LYS A 30 -4.464 4.312 -5.530 1.00 0.00 C ATOM 400 C LYS A 30 -5.200 3.236 -4.739 1.00 0.00 C ATOM 401 O LYS A 30 -4.965 3.060 -3.544 1.00 0.00 O ATOM 402 CB LYS A 30 -3.425 3.665 -6.448 1.00 0.00 C ATOM 403 CG LYS A 30 -2.886 4.603 -7.514 1.00 0.00 C ATOM 404 CD LYS A 30 -1.848 3.918 -8.387 1.00 0.00 C ATOM 405 CE LYS A 30 -2.489 3.248 -9.593 1.00 0.00 C ATOM 406 NZ LYS A 30 -2.613 4.183 -10.746 1.00 0.00 N ATOM 0 H LYS A 30 -3.504 4.870 -3.752 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.190 4.852 -6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.595 3.301 -5.843 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.871 2.796 -6.932 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.708 4.959 -8.136 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.443 5.478 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.114 4.650 -8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.310 3.174 -7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.893 2.384 -9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.476 2.876 -9.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.054 3.689 -11.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.203 4.995 -10.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.669 4.519 -11.024 1.00 0.00 H new ATOM 420 N ASP A 31 -6.090 2.516 -5.415 1.00 0.00 N ATOM 421 CA ASP A 31 -6.859 1.455 -4.775 1.00 0.00 C ATOM 422 C ASP A 31 -6.429 0.085 -5.292 1.00 0.00 C ATOM 423 O ASP A 31 -6.565 -0.212 -6.479 1.00 0.00 O ATOM 424 CB ASP A 31 -8.354 1.660 -5.021 1.00 0.00 C ATOM 425 CG ASP A 31 -8.754 3.121 -4.972 1.00 0.00 C ATOM 426 OD1 ASP A 31 -8.952 3.646 -3.856 1.00 0.00 O ATOM 427 OD2 ASP A 31 -8.868 3.741 -6.050 1.00 0.00 O ATOM 0 H ASP A 31 -6.296 2.648 -6.405 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.666 1.496 -3.703 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.619 1.246 -5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.922 1.106 -4.273 1.00 0.00 H new ATOM 432 N TRP A 32 -5.908 -0.743 -4.394 1.00 0.00 N ATOM 433 CA TRP A 32 -5.456 -2.081 -4.760 1.00 0.00 C ATOM 434 C TRP A 32 -6.268 -3.147 -4.034 1.00 0.00 C ATOM 435 O TRP A 32 -7.222 -2.836 -3.319 1.00 0.00 O ATOM 436 CB TRP A 32 -3.970 -2.246 -4.438 1.00 0.00 C ATOM 437 CG TRP A 32 -3.140 -1.064 -4.841 1.00 0.00 C ATOM 438 CD1 TRP A 32 -3.115 0.162 -4.240 1.00 0.00 C ATOM 439 CD2 TRP A 32 -2.218 -0.998 -5.934 1.00 0.00 C ATOM 440 NE1 TRP A 32 -2.232 0.987 -4.894 1.00 0.00 N ATOM 441 CE2 TRP A 32 -1.668 0.299 -5.936 1.00 0.00 C ATOM 442 CE3 TRP A 32 -1.801 -1.907 -6.909 1.00 0.00 C ATOM 443 CZ2 TRP A 32 -0.726 0.706 -6.877 1.00 0.00 C ATOM 444 CZ3 TRP A 32 -0.866 -1.502 -7.842 1.00 0.00 C ATOM 445 CH2 TRP A 32 -0.336 -0.205 -7.820 1.00 0.00 C ATOM 0 H TRP A 32 -5.788 -0.512 -3.408 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.604 -2.207 -5.833 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -3.854 -2.414 -3.367 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.593 -3.135 -4.943 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -3.702 0.442 -3.378 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -2.029 1.955 -4.644 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -2.203 -2.909 -6.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.318 1.706 -6.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.538 -2.197 -8.601 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.395 0.081 -8.562 1.00 0.00 H new ATOM 456 N HIS A 33 -5.885 -4.406 -4.220 1.00 0.00 N ATOM 457 CA HIS A 33 -6.578 -5.519 -3.580 1.00 0.00 C ATOM 458 C HIS A 33 -5.728 -6.118 -2.463 1.00 0.00 C ATOM 459 O HIS A 33 -4.500 -6.043 -2.494 1.00 0.00 O ATOM 460 CB HIS A 33 -6.918 -6.595 -4.611 1.00 0.00 C ATOM 461 CG HIS A 33 -8.040 -6.214 -5.527 1.00 0.00 C ATOM 462 ND1 HIS A 33 -7.841 -5.775 -6.819 1.00 0.00 N ATOM 463 CD2 HIS A 33 -9.380 -6.210 -5.332 1.00 0.00 C ATOM 464 CE1 HIS A 33 -9.009 -5.515 -7.378 1.00 0.00 C ATOM 465 NE2 HIS A 33 -9.959 -5.772 -6.497 1.00 0.00 N ATOM 0 H HIS A 33 -5.099 -4.681 -4.809 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.502 -5.138 -3.145 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.031 -6.809 -5.207 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.182 -7.515 -4.090 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -6.933 -5.668 -7.272 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.897 -6.498 -4.428 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.161 -5.154 -8.384 1.00 0.00 H new ATOM 473 N LYS A 34 -6.391 -6.712 -1.477 1.00 0.00 N ATOM 474 CA LYS A 34 -5.698 -7.325 -0.349 1.00 0.00 C ATOM 475 C LYS A 34 -4.758 -8.429 -0.823 1.00 0.00 C ATOM 476 O LYS A 34 -3.953 -8.947 -0.049 1.00 0.00 O ATOM 477 CB LYS A 34 -6.709 -7.895 0.648 1.00 0.00 C ATOM 478 CG LYS A 34 -7.133 -6.903 1.718 1.00 0.00 C ATOM 479 CD LYS A 34 -8.106 -5.873 1.170 1.00 0.00 C ATOM 480 CE LYS A 34 -8.417 -4.797 2.199 1.00 0.00 C ATOM 481 NZ LYS A 34 -9.373 -5.280 3.234 1.00 0.00 N ATOM 0 H LYS A 34 -7.408 -6.782 -1.436 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.106 -6.554 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.592 -8.231 0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.277 -8.773 1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.596 -7.437 2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.253 -6.398 2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.685 -5.412 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.029 -6.368 0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.493 -4.476 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.835 -3.924 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.625 -4.494 3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.232 -5.642 2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.931 -6.042 3.787 1.00 0.00 H new ATOM 495 N PHE A 35 -4.865 -8.783 -2.100 1.00 0.00 N ATOM 496 CA PHE A 35 -4.023 -9.825 -2.676 1.00 0.00 C ATOM 497 C PHE A 35 -3.050 -9.237 -3.694 1.00 0.00 C ATOM 498 O PHE A 35 -1.972 -9.784 -3.927 1.00 0.00 O ATOM 499 CB PHE A 35 -4.888 -10.897 -3.342 1.00 0.00 C ATOM 500 CG PHE A 35 -6.074 -11.308 -2.518 1.00 0.00 C ATOM 501 CD1 PHE A 35 -5.907 -11.781 -1.226 1.00 0.00 C ATOM 502 CD2 PHE A 35 -7.357 -11.222 -3.035 1.00 0.00 C ATOM 503 CE1 PHE A 35 -6.996 -12.160 -0.465 1.00 0.00 C ATOM 504 CE2 PHE A 35 -8.450 -11.599 -2.277 1.00 0.00 C ATOM 505 CZ PHE A 35 -8.269 -12.070 -0.992 1.00 0.00 C ATOM 0 H PHE A 35 -5.526 -8.364 -2.755 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.447 -10.280 -1.870 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.237 -10.524 -4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.274 -11.775 -3.543 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.913 -11.854 -0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.505 -10.857 -4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.852 -12.526 0.541 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.445 -11.525 -2.690 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.122 -12.368 -0.400 1.00 0.00 H new ATOM 515 N CYS A 36 -3.438 -8.118 -4.297 1.00 0.00 N ATOM 516 CA CYS A 36 -2.602 -7.455 -5.290 1.00 0.00 C ATOM 517 C CYS A 36 -1.496 -6.647 -4.617 1.00 0.00 C ATOM 518 O CYS A 36 -0.456 -6.375 -5.220 1.00 0.00 O ATOM 519 CB CYS A 36 -3.452 -6.540 -6.174 1.00 0.00 C ATOM 520 SG CYS A 36 -4.275 -7.396 -7.555 1.00 0.00 S ATOM 0 H CYS A 36 -4.327 -7.651 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.141 -8.223 -5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.210 -6.057 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.818 -5.750 -6.576 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.409 -8.131 -8.187 1.00 0.00 H new ATOM 525 N LEU A 37 -1.727 -6.266 -3.366 1.00 0.00 N ATOM 526 CA LEU A 37 -0.751 -5.489 -2.610 1.00 0.00 C ATOM 527 C LEU A 37 0.391 -6.375 -2.123 1.00 0.00 C ATOM 528 O LEU A 37 0.591 -6.544 -0.920 1.00 0.00 O ATOM 529 CB LEU A 37 -1.425 -4.806 -1.419 1.00 0.00 C ATOM 530 CG LEU A 37 -0.633 -3.680 -0.754 1.00 0.00 C ATOM 531 CD1 LEU A 37 -0.557 -2.468 -1.670 1.00 0.00 C ATOM 532 CD2 LEU A 37 -1.259 -3.303 0.581 1.00 0.00 C ATOM 0 H LEU A 37 -2.582 -6.482 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.339 -4.727 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.382 -4.403 -1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.642 -5.564 -0.666 1.00 0.00 H new ATOM 0 HG LEU A 37 0.381 -4.035 -0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.010 -1.677 -1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.063 -2.746 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.564 -2.112 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.682 -2.500 1.040 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.284 -2.967 0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.261 -4.171 1.240 1.00 0.00 H new ATOM 544 N LYS A 38 1.140 -6.938 -3.066 1.00 0.00 N ATOM 545 CA LYS A 38 2.265 -7.804 -2.734 1.00 0.00 C ATOM 546 C LYS A 38 3.393 -7.644 -3.749 1.00 0.00 C ATOM 547 O LYS A 38 3.192 -7.829 -4.950 1.00 0.00 O ATOM 548 CB LYS A 38 1.813 -9.265 -2.685 1.00 0.00 C ATOM 549 CG LYS A 38 1.018 -9.615 -1.439 1.00 0.00 C ATOM 550 CD LYS A 38 1.902 -9.639 -0.203 1.00 0.00 C ATOM 551 CE LYS A 38 1.252 -10.416 0.931 1.00 0.00 C ATOM 552 NZ LYS A 38 0.052 -9.716 1.468 1.00 0.00 N ATOM 0 H LYS A 38 0.988 -6.810 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 38 2.639 -7.512 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.206 -9.478 -3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.690 -9.910 -2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.217 -8.888 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.546 -10.589 -1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.863 -10.090 -0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.103 -8.618 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.966 -11.406 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.976 -10.562 1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.362 -10.278 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.329 -8.781 1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.650 -9.599 0.710 1.00 0.00 H new ATOM 566 N CYS A 39 4.579 -7.300 -3.259 1.00 0.00 N ATOM 567 CA CYS A 39 5.739 -7.115 -4.122 1.00 0.00 C ATOM 568 C CYS A 39 5.795 -8.197 -5.196 1.00 0.00 C ATOM 569 O CYS A 39 5.392 -9.337 -4.965 1.00 0.00 O ATOM 570 CB CYS A 39 7.026 -7.136 -3.294 1.00 0.00 C ATOM 571 SG CYS A 39 8.489 -6.506 -4.178 1.00 0.00 S ATOM 0 H CYS A 39 4.762 -7.144 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 39 5.646 -6.146 -4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.875 -6.542 -2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.222 -8.159 -2.972 1.00 0.00 H new ATOM 0 HG CYS A 39 8.117 -5.956 -5.296 1.00 0.00 H new ATOM 576 N GLU A 40 6.299 -7.832 -6.371 1.00 0.00 N ATOM 577 CA GLU A 40 6.407 -8.771 -7.481 1.00 0.00 C ATOM 578 C GLU A 40 7.832 -9.302 -7.608 1.00 0.00 C ATOM 579 O GLU A 40 8.064 -10.353 -8.204 1.00 0.00 O ATOM 580 CB GLU A 40 5.982 -8.101 -8.789 1.00 0.00 C ATOM 581 CG GLU A 40 5.823 -9.072 -9.947 1.00 0.00 C ATOM 582 CD GLU A 40 5.000 -10.291 -9.577 1.00 0.00 C ATOM 583 OE1 GLU A 40 3.887 -10.114 -9.039 1.00 0.00 O ATOM 584 OE2 GLU A 40 5.468 -11.421 -9.826 1.00 0.00 O ATOM 0 H GLU A 40 6.639 -6.893 -6.578 1.00 0.00 H new ATOM 0 HA GLU A 40 5.742 -9.610 -7.279 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.038 -7.580 -8.630 1.00 0.00 H new ATOM 0 HB3 GLU A 40 6.721 -7.346 -9.058 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.350 -8.559 -10.784 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.808 -9.392 -10.286 1.00 0.00 H new ATOM 591 N ARG A 41 8.784 -8.565 -7.044 1.00 0.00 N ATOM 592 CA ARG A 41 10.186 -8.959 -7.095 1.00 0.00 C ATOM 593 C ARG A 41 10.524 -9.915 -5.954 1.00 0.00 C ATOM 594 O ARG A 41 10.975 -11.037 -6.183 1.00 0.00 O ATOM 595 CB ARG A 41 11.088 -7.725 -7.025 1.00 0.00 C ATOM 596 CG ARG A 41 12.508 -7.981 -7.502 1.00 0.00 C ATOM 597 CD ARG A 41 13.400 -6.772 -7.268 1.00 0.00 C ATOM 598 NE ARG A 41 14.780 -7.022 -7.677 1.00 0.00 N ATOM 599 CZ ARG A 41 15.192 -6.975 -8.939 1.00 0.00 C ATOM 600 NH1 ARG A 41 14.335 -6.689 -9.910 1.00 0.00 N ATOM 601 NH2 ARG A 41 16.464 -7.215 -9.232 1.00 0.00 N ATOM 0 H ARG A 41 8.609 -7.692 -6.547 1.00 0.00 H new ATOM 0 HA ARG A 41 10.359 -9.473 -8.040 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.649 -6.930 -7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.118 -7.366 -5.996 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.919 -8.844 -6.979 1.00 0.00 H new ATOM 0 HG3 ARG A 41 12.498 -8.227 -8.564 1.00 0.00 H new ATOM 0 HD2 ARG A 41 13.007 -5.919 -7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.378 -6.504 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 41 15.464 -7.245 -6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.357 -6.504 -9.689 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.654 -6.654 -10.878 1.00 0.00 H new ATOM 0 HH21 ARG A 41 17.126 -7.436 -8.488 1.00 0.00 H new ATOM 0 HH22 ARG A 41 16.780 -7.179 -10.201 1.00 0.00 H new ATOM 615 N CYS A 42 10.304 -9.462 -4.725 1.00 0.00 N ATOM 616 CA CYS A 42 10.586 -10.274 -3.548 1.00 0.00 C ATOM 617 C CYS A 42 9.366 -11.104 -3.155 1.00 0.00 C ATOM 618 O CYS A 42 9.497 -12.233 -2.683 1.00 0.00 O ATOM 619 CB CYS A 42 11.009 -9.385 -2.377 1.00 0.00 C ATOM 620 SG CYS A 42 9.653 -8.401 -1.662 1.00 0.00 S ATOM 0 H CYS A 42 9.931 -8.536 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 42 11.403 -10.953 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 42 11.440 -10.012 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.796 -8.709 -2.713 1.00 0.00 H new ATOM 0 HG CYS A 42 9.357 -7.422 -2.465 1.00 0.00 H new ATOM 625 N SER A 43 8.182 -10.535 -3.353 1.00 0.00 N ATOM 626 CA SER A 43 6.939 -11.219 -3.017 1.00 0.00 C ATOM 627 C SER A 43 6.767 -11.321 -1.504 1.00 0.00 C ATOM 628 O SER A 43 6.469 -12.391 -0.972 1.00 0.00 O ATOM 629 CB SER A 43 6.917 -12.617 -3.639 1.00 0.00 C ATOM 630 OG SER A 43 7.314 -12.575 -4.999 1.00 0.00 O ATOM 0 H SER A 43 8.057 -9.602 -3.745 1.00 0.00 H new ATOM 0 HA SER A 43 6.112 -10.636 -3.421 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.583 -13.277 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.914 -13.037 -3.562 1.00 0.00 H new ATOM 0 HG SER A 43 7.294 -13.480 -5.374 1.00 0.00 H new ATOM 636 N LYS A 44 6.958 -10.201 -0.816 1.00 0.00 N ATOM 637 CA LYS A 44 6.824 -10.160 0.635 1.00 0.00 C ATOM 638 C LYS A 44 5.738 -9.174 1.054 1.00 0.00 C ATOM 639 O LYS A 44 5.627 -8.083 0.495 1.00 0.00 O ATOM 640 CB LYS A 44 8.156 -9.773 1.280 1.00 0.00 C ATOM 641 CG LYS A 44 8.373 -10.396 2.649 1.00 0.00 C ATOM 642 CD LYS A 44 9.716 -9.998 3.236 1.00 0.00 C ATOM 643 CE LYS A 44 10.211 -11.025 4.244 1.00 0.00 C ATOM 644 NZ LYS A 44 10.974 -12.122 3.588 1.00 0.00 N ATOM 0 H LYS A 44 7.207 -9.308 -1.241 1.00 0.00 H new ATOM 0 HA LYS A 44 6.538 -11.155 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.970 -10.073 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.204 -8.688 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.574 -10.085 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.317 -11.482 2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.447 -9.892 2.435 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.629 -9.025 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.844 -10.533 4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.361 -11.445 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.294 -12.801 4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.362 -12.608 2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.799 -11.725 3.096 1.00 0.00 H new ATOM 658 N THR A 45 4.940 -9.564 2.043 1.00 0.00 N ATOM 659 CA THR A 45 3.864 -8.715 2.537 1.00 0.00 C ATOM 660 C THR A 45 4.287 -7.250 2.561 1.00 0.00 C ATOM 661 O THR A 45 5.273 -6.889 3.203 1.00 0.00 O ATOM 662 CB THR A 45 3.423 -9.133 3.952 1.00 0.00 C ATOM 663 OG1 THR A 45 3.100 -10.528 3.972 1.00 0.00 O ATOM 664 CG2 THR A 45 2.218 -8.322 4.405 1.00 0.00 C ATOM 0 H THR A 45 5.019 -10.463 2.518 1.00 0.00 H new ATOM 0 HA THR A 45 3.025 -8.837 1.852 1.00 0.00 H new ATOM 0 HB THR A 45 4.249 -8.941 4.638 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.822 -10.787 4.876 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.925 -8.635 5.407 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.476 -7.263 4.416 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.389 -8.486 3.716 1.00 0.00 H new ATOM 672 N LEU A 46 3.534 -6.411 1.858 1.00 0.00 N ATOM 673 CA LEU A 46 3.831 -4.984 1.799 1.00 0.00 C ATOM 674 C LEU A 46 2.921 -4.199 2.739 1.00 0.00 C ATOM 675 O LEU A 46 2.007 -4.758 3.346 1.00 0.00 O ATOM 676 CB LEU A 46 3.670 -4.468 0.368 1.00 0.00 C ATOM 677 CG LEU A 46 4.731 -4.926 -0.634 1.00 0.00 C ATOM 678 CD1 LEU A 46 4.406 -4.412 -2.028 1.00 0.00 C ATOM 679 CD2 LEU A 46 6.112 -4.459 -0.200 1.00 0.00 C ATOM 0 H LEU A 46 2.714 -6.694 1.321 1.00 0.00 H new ATOM 0 HA LEU A 46 4.864 -4.840 2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.692 -4.778 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.670 -3.378 0.394 1.00 0.00 H new ATOM 0 HG LEU A 46 4.730 -6.016 -0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.172 -4.748 -2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.435 -4.797 -2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.378 -3.322 -2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.854 -4.794 -0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 46 6.127 -3.371 -0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.347 -4.877 0.779 1.00 0.00 H new ATOM 691 N THR A 47 3.177 -2.900 2.854 1.00 0.00 N ATOM 692 CA THR A 47 2.381 -2.038 3.719 1.00 0.00 C ATOM 693 C THR A 47 1.693 -0.939 2.918 1.00 0.00 C ATOM 694 O THR A 47 2.335 -0.138 2.239 1.00 0.00 O ATOM 695 CB THR A 47 3.246 -1.391 4.817 1.00 0.00 C ATOM 696 OG1 THR A 47 3.649 -2.382 5.770 1.00 0.00 O ATOM 697 CG2 THR A 47 2.483 -0.281 5.524 1.00 0.00 C ATOM 0 H THR A 47 3.930 -2.421 2.359 1.00 0.00 H new ATOM 0 HA THR A 47 1.626 -2.670 4.186 1.00 0.00 H new ATOM 0 HB THR A 47 4.129 -0.959 4.346 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.200 -1.963 6.464 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.114 0.161 6.295 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.203 0.485 4.801 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.584 -0.693 5.983 1.00 0.00 H new ATOM 705 N PRO A 48 0.354 -0.898 2.997 1.00 0.00 N ATOM 706 CA PRO A 48 -0.450 0.100 2.286 1.00 0.00 C ATOM 707 C PRO A 48 -0.275 1.502 2.860 1.00 0.00 C ATOM 708 O PRO A 48 -1.039 1.929 3.724 1.00 0.00 O ATOM 709 CB PRO A 48 -1.886 -0.388 2.495 1.00 0.00 C ATOM 710 CG PRO A 48 -1.837 -1.182 3.754 1.00 0.00 C ATOM 711 CD PRO A 48 -0.476 -1.822 3.787 1.00 0.00 C ATOM 0 HA PRO A 48 -0.162 0.184 1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.580 0.448 2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -2.223 -0.997 1.656 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.989 -0.544 4.624 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -2.624 -1.936 3.771 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.105 -1.924 4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.491 -2.821 3.352 1.00 0.00 H new ATOM 719 N GLY A 49 0.737 2.214 2.373 1.00 0.00 N ATOM 720 CA GLY A 49 0.994 3.561 2.849 1.00 0.00 C ATOM 721 C GLY A 49 2.450 3.782 3.205 1.00 0.00 C ATOM 722 O GLY A 49 2.761 4.464 4.180 1.00 0.00 O ATOM 0 H GLY A 49 1.383 1.882 1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.698 4.277 2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.375 3.758 3.724 1.00 0.00 H new ATOM 726 N GLY A 50 3.347 3.201 2.413 1.00 0.00 N ATOM 727 CA GLY A 50 4.768 3.349 2.667 1.00 0.00 C ATOM 728 C GLY A 50 5.608 2.411 1.824 1.00 0.00 C ATOM 729 O GLY A 50 6.447 1.677 2.347 1.00 0.00 O ATOM 0 H GLY A 50 3.114 2.631 1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.065 4.378 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 50 4.967 3.161 3.722 1.00 0.00 H new ATOM 733 N HIS A 51 5.383 2.433 0.514 1.00 0.00 N ATOM 734 CA HIS A 51 6.126 1.577 -0.404 1.00 0.00 C ATOM 735 C HIS A 51 6.327 2.268 -1.749 1.00 0.00 C ATOM 736 O HIS A 51 5.774 3.339 -1.996 1.00 0.00 O ATOM 737 CB HIS A 51 5.393 0.251 -0.604 1.00 0.00 C ATOM 738 CG HIS A 51 4.220 0.348 -1.530 1.00 0.00 C ATOM 739 ND1 HIS A 51 4.330 0.756 -2.843 1.00 0.00 N ATOM 740 CD2 HIS A 51 2.908 0.084 -1.328 1.00 0.00 C ATOM 741 CE1 HIS A 51 3.136 0.742 -3.407 1.00 0.00 C ATOM 742 NE2 HIS A 51 2.255 0.338 -2.510 1.00 0.00 N ATOM 0 H HIS A 51 4.692 3.034 0.065 1.00 0.00 H new ATOM 0 HA HIS A 51 7.105 1.380 0.034 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.094 -0.487 -0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.052 -0.115 0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.458 -0.262 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.917 1.015 -4.429 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.253 0.232 -2.669 1.00 0.00 H new ATOM 750 N ALA A 52 7.123 1.649 -2.614 1.00 0.00 N ATOM 751 CA ALA A 52 7.396 2.204 -3.934 1.00 0.00 C ATOM 752 C ALA A 52 6.571 1.500 -5.007 1.00 0.00 C ATOM 753 O ALA A 52 6.075 0.394 -4.795 1.00 0.00 O ATOM 754 CB ALA A 52 8.880 2.099 -4.254 1.00 0.00 C ATOM 0 H ALA A 52 7.590 0.762 -2.424 1.00 0.00 H new ATOM 0 HA ALA A 52 7.111 3.256 -3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.070 2.517 -5.243 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.453 2.653 -3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.182 1.052 -4.239 1.00 0.00 H new ATOM 760 N GLU A 53 6.428 2.150 -6.158 1.00 0.00 N ATOM 761 CA GLU A 53 5.661 1.586 -7.262 1.00 0.00 C ATOM 762 C GLU A 53 6.376 1.810 -8.592 1.00 0.00 C ATOM 763 O GLU A 53 6.998 2.851 -8.807 1.00 0.00 O ATOM 764 CB GLU A 53 4.263 2.207 -7.312 1.00 0.00 C ATOM 765 CG GLU A 53 4.252 3.640 -7.818 1.00 0.00 C ATOM 766 CD GLU A 53 2.976 4.376 -7.457 1.00 0.00 C ATOM 767 OE1 GLU A 53 1.931 3.711 -7.299 1.00 0.00 O ATOM 768 OE2 GLU A 53 3.024 5.618 -7.333 1.00 0.00 O ATOM 0 H GLU A 53 6.833 3.066 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 53 5.568 0.513 -7.095 1.00 0.00 H new ATOM 0 HB2 GLU A 53 3.627 1.599 -7.955 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.826 2.180 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.106 4.175 -7.402 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.373 3.640 -8.901 1.00 0.00 H new ATOM 775 N HIS A 54 6.284 0.825 -9.480 1.00 0.00 N ATOM 776 CA HIS A 54 6.922 0.913 -10.788 1.00 0.00 C ATOM 777 C HIS A 54 6.121 0.147 -11.836 1.00 0.00 C ATOM 778 O HIS A 54 5.857 -1.046 -11.680 1.00 0.00 O ATOM 779 CB HIS A 54 8.349 0.368 -10.721 1.00 0.00 C ATOM 780 CG HIS A 54 8.846 -0.173 -12.027 1.00 0.00 C ATOM 781 ND1 HIS A 54 8.787 -1.421 -12.547 1.00 0.00 N flip ATOM 782 CD2 HIS A 54 9.494 0.603 -12.965 1.00 0.00 C flip ATOM 783 CE1 HIS A 54 9.394 -1.377 -13.779 1.00 0.00 C flip ATOM 784 NE2 HIS A 54 9.811 -0.145 -14.007 1.00 0.00 N flip ATOM 0 H HIS A 54 5.774 -0.043 -9.317 1.00 0.00 H new ATOM 0 HA HIS A 54 6.956 1.963 -11.078 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.017 1.162 -10.388 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.393 -0.421 -9.970 1.00 0.00 H new ATOM 0 HD1 HIS A 54 8.370 -2.241 -12.107 1.00 0.00 H new ATOM 0 HD2 HIS A 54 9.709 1.657 -12.864 1.00 0.00 H new ATOM 0 HE1 HIS A 54 9.511 -2.214 -14.451 1.00 0.00 H new ATOM 792 N ASP A 55 5.737 0.839 -12.903 1.00 0.00 N ATOM 793 CA ASP A 55 4.966 0.224 -13.977 1.00 0.00 C ATOM 794 C ASP A 55 3.670 -0.378 -13.440 1.00 0.00 C ATOM 795 O ASP A 55 3.182 -1.384 -13.953 1.00 0.00 O ATOM 796 CB ASP A 55 5.794 -0.857 -14.674 1.00 0.00 C ATOM 797 CG ASP A 55 6.905 -0.275 -15.526 1.00 0.00 C ATOM 798 OD1 ASP A 55 7.569 0.677 -15.066 1.00 0.00 O ATOM 799 OD2 ASP A 55 7.110 -0.773 -16.652 1.00 0.00 O ATOM 0 H ASP A 55 5.947 1.827 -13.047 1.00 0.00 H new ATOM 0 HA ASP A 55 4.713 1.000 -14.700 1.00 0.00 H new ATOM 0 HB2 ASP A 55 6.225 -1.521 -13.924 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.140 -1.464 -15.300 1.00 0.00 H new ATOM 804 N GLY A 56 3.119 0.246 -12.403 1.00 0.00 N ATOM 805 CA GLY A 56 1.887 -0.243 -11.813 1.00 0.00 C ATOM 806 C GLY A 56 2.129 -1.307 -10.761 1.00 0.00 C ATOM 807 O GLY A 56 1.299 -1.519 -9.877 1.00 0.00 O ATOM 0 H GLY A 56 3.504 1.081 -11.961 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.347 0.591 -11.364 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.249 -0.651 -12.597 1.00 0.00 H new ATOM 811 N LYS A 57 3.270 -1.982 -10.856 1.00 0.00 N ATOM 812 CA LYS A 57 3.621 -3.031 -9.906 1.00 0.00 C ATOM 813 C LYS A 57 4.395 -2.457 -8.724 1.00 0.00 C ATOM 814 O LYS A 57 5.376 -1.732 -8.886 1.00 0.00 O ATOM 815 CB LYS A 57 4.452 -4.115 -10.596 1.00 0.00 C ATOM 816 CG LYS A 57 3.664 -4.939 -11.600 1.00 0.00 C ATOM 817 CD LYS A 57 4.498 -6.078 -12.163 1.00 0.00 C ATOM 818 CE LYS A 57 5.267 -5.646 -13.402 1.00 0.00 C ATOM 819 NZ LYS A 57 6.596 -5.070 -13.058 1.00 0.00 N ATOM 0 H LYS A 57 3.968 -1.821 -11.582 1.00 0.00 H new ATOM 0 HA LYS A 57 2.697 -3.473 -9.533 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.294 -3.646 -11.105 1.00 0.00 H new ATOM 0 HB3 LYS A 57 4.867 -4.780 -9.839 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.772 -5.342 -11.121 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.326 -4.297 -12.414 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.197 -6.429 -11.404 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.849 -6.918 -12.411 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.403 -6.503 -14.062 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.683 -4.908 -13.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.186 -5.024 -13.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.470 -4.112 -12.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.061 -5.671 -12.348 1.00 0.00 H new ATOM 833 N PRO A 58 3.946 -2.790 -7.504 1.00 0.00 N ATOM 834 CA PRO A 58 4.583 -2.320 -6.271 1.00 0.00 C ATOM 835 C PRO A 58 5.952 -2.955 -6.047 1.00 0.00 C ATOM 836 O PRO A 58 6.211 -4.070 -6.499 1.00 0.00 O ATOM 837 CB PRO A 58 3.606 -2.758 -5.177 1.00 0.00 C ATOM 838 CG PRO A 58 2.882 -3.922 -5.760 1.00 0.00 C ATOM 839 CD PRO A 58 2.781 -3.650 -7.236 1.00 0.00 C ATOM 0 HA PRO A 58 4.767 -1.246 -6.292 1.00 0.00 H new ATOM 0 HB2 PRO A 58 4.133 -3.036 -4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 58 2.918 -1.954 -4.916 1.00 0.00 H new ATOM 0 HG2 PRO A 58 3.420 -4.851 -5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 58 1.893 -4.029 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.819 -4.571 -7.818 1.00 0.00 H new ATOM 0 HD3 PRO A 58 1.846 -3.151 -7.490 1.00 0.00 H new ATOM 847 N PHE A 59 6.824 -2.238 -5.347 1.00 0.00 N ATOM 848 CA PHE A 59 8.167 -2.731 -5.064 1.00 0.00 C ATOM 849 C PHE A 59 8.739 -2.065 -3.816 1.00 0.00 C ATOM 850 O PHE A 59 8.652 -0.848 -3.653 1.00 0.00 O ATOM 851 CB PHE A 59 9.089 -2.478 -6.259 1.00 0.00 C ATOM 852 CG PHE A 59 8.622 -3.137 -7.526 1.00 0.00 C ATOM 853 CD1 PHE A 59 8.895 -4.473 -7.769 1.00 0.00 C ATOM 854 CD2 PHE A 59 7.910 -2.419 -8.473 1.00 0.00 C ATOM 855 CE1 PHE A 59 8.467 -5.081 -8.934 1.00 0.00 C ATOM 856 CE2 PHE A 59 7.479 -3.022 -9.640 1.00 0.00 C ATOM 857 CZ PHE A 59 7.757 -4.355 -9.870 1.00 0.00 C ATOM 0 H PHE A 59 6.625 -1.313 -4.965 1.00 0.00 H new ATOM 0 HA PHE A 59 8.103 -3.804 -4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 59 9.168 -1.404 -6.425 1.00 0.00 H new ATOM 0 HB3 PHE A 59 10.089 -2.838 -6.019 1.00 0.00 H new ATOM 0 HD1 PHE A 59 9.449 -5.046 -7.040 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.689 -1.376 -8.298 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.688 -6.123 -9.112 1.00 0.00 H new ATOM 0 HE2 PHE A 59 6.926 -2.451 -10.371 1.00 0.00 H new ATOM 0 HZ PHE A 59 7.420 -4.829 -10.780 1.00 0.00 H new ATOM 867 N CYS A 60 9.325 -2.872 -2.938 1.00 0.00 N ATOM 868 CA CYS A 60 9.911 -2.363 -1.704 1.00 0.00 C ATOM 869 C CYS A 60 10.863 -1.205 -1.991 1.00 0.00 C ATOM 870 O CYS A 60 11.377 -1.070 -3.102 1.00 0.00 O ATOM 871 CB CYS A 60 10.657 -3.480 -0.971 1.00 0.00 C ATOM 872 SG CYS A 60 9.651 -4.967 -0.662 1.00 0.00 S ATOM 0 H CYS A 60 9.407 -3.882 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 60 9.102 -1.998 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.533 -3.762 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 60 11.020 -3.095 -0.018 1.00 0.00 H new ATOM 0 HG CYS A 60 10.369 -5.855 -0.040 1.00 0.00 H new ATOM 877 N HIS A 61 11.093 -0.372 -0.981 1.00 0.00 N ATOM 878 CA HIS A 61 11.983 0.775 -1.124 1.00 0.00 C ATOM 879 C HIS A 61 13.331 0.348 -1.698 1.00 0.00 C ATOM 880 O HIS A 61 13.888 1.018 -2.568 1.00 0.00 O ATOM 881 CB HIS A 61 12.186 1.461 0.227 1.00 0.00 C ATOM 882 CG HIS A 61 11.151 2.500 0.532 1.00 0.00 C ATOM 883 ND1 HIS A 61 11.006 3.657 -0.205 1.00 0.00 N ATOM 884 CD2 HIS A 61 10.205 2.551 1.499 1.00 0.00 C ATOM 885 CE1 HIS A 61 10.017 4.375 0.297 1.00 0.00 C ATOM 886 NE2 HIS A 61 9.514 3.726 1.332 1.00 0.00 N ATOM 0 H HIS A 61 10.676 -0.470 -0.055 1.00 0.00 H new ATOM 0 HA HIS A 61 11.520 1.479 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 61 12.175 0.707 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 61 13.172 1.926 0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.027 1.806 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.677 5.330 -0.075 1.00 0.00 H new ATOM 0 HE2 HIS A 61 8.739 4.046 1.913 1.00 0.00 H new ATOM 894 N LYS A 62 13.851 -0.771 -1.204 1.00 0.00 N ATOM 895 CA LYS A 62 15.133 -1.289 -1.667 1.00 0.00 C ATOM 896 C LYS A 62 15.518 -2.552 -0.904 1.00 0.00 C ATOM 897 O LYS A 62 15.020 -2.821 0.190 1.00 0.00 O ATOM 898 CB LYS A 62 16.224 -0.228 -1.502 1.00 0.00 C ATOM 899 CG LYS A 62 16.060 0.624 -0.256 1.00 0.00 C ATOM 900 CD LYS A 62 16.882 1.899 -0.340 1.00 0.00 C ATOM 901 CE LYS A 62 17.409 2.314 1.025 1.00 0.00 C ATOM 902 NZ LYS A 62 18.468 1.389 1.516 1.00 0.00 N ATOM 0 H LYS A 62 13.404 -1.337 -0.483 1.00 0.00 H new ATOM 0 HA LYS A 62 15.035 -1.540 -2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 62 17.196 -0.720 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 62 16.224 0.421 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 62 15.008 0.876 -0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 62 16.364 0.051 0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 62 17.718 1.750 -1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 62 16.270 2.701 -0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 62 17.809 3.326 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 62 16.587 2.337 1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 19.019 1.857 2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 18.027 0.528 1.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 19.099 1.134 0.729 1.00 0.00 H new ATOM 916 N PRO A 63 16.425 -3.346 -1.491 1.00 0.00 N ATOM 917 CA PRO A 63 17.024 -3.036 -2.793 1.00 0.00 C ATOM 918 C PRO A 63 16.025 -3.168 -3.937 1.00 0.00 C ATOM 919 O PRO A 63 16.260 -2.674 -5.040 1.00 0.00 O ATOM 920 CB PRO A 63 18.135 -4.081 -2.930 1.00 0.00 C ATOM 921 CG PRO A 63 17.692 -5.219 -2.077 1.00 0.00 C ATOM 922 CD PRO A 63 16.937 -4.608 -0.929 1.00 0.00 C ATOM 0 HA PRO A 63 17.379 -2.007 -2.843 1.00 0.00 H new ATOM 0 HB2 PRO A 63 18.262 -4.390 -3.968 1.00 0.00 H new ATOM 0 HB3 PRO A 63 19.094 -3.685 -2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 63 17.058 -5.905 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 63 18.546 -5.794 -1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 63 16.128 -5.255 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 63 17.585 -4.432 -0.070 1.00 0.00 H new ATOM 930 N CYS A 64 14.909 -3.838 -3.667 1.00 0.00 N ATOM 931 CA CYS A 64 13.873 -4.035 -4.674 1.00 0.00 C ATOM 932 C CYS A 64 13.858 -2.881 -5.672 1.00 0.00 C ATOM 933 O CYS A 64 14.340 -3.012 -6.797 1.00 0.00 O ATOM 934 CB CYS A 64 12.503 -4.165 -4.007 1.00 0.00 C ATOM 935 SG CYS A 64 12.265 -5.724 -3.094 1.00 0.00 S ATOM 0 H CYS A 64 14.699 -4.253 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 64 14.096 -4.956 -5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 64 12.364 -3.330 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 64 11.730 -4.082 -4.771 1.00 0.00 H new ATOM 0 HG CYS A 64 11.274 -5.593 -2.263 1.00 0.00 H new ATOM 940 N TYR A 65 13.301 -1.750 -5.252 1.00 0.00 N ATOM 941 CA TYR A 65 13.220 -0.573 -6.108 1.00 0.00 C ATOM 942 C TYR A 65 14.609 -0.133 -6.561 1.00 0.00 C ATOM 943 O TYR A 65 14.861 0.034 -7.754 1.00 0.00 O ATOM 944 CB TYR A 65 12.524 0.573 -5.372 1.00 0.00 C ATOM 945 CG TYR A 65 12.181 1.745 -6.263 1.00 0.00 C ATOM 946 CD1 TYR A 65 13.154 2.658 -6.650 1.00 0.00 C ATOM 947 CD2 TYR A 65 10.882 1.940 -6.718 1.00 0.00 C ATOM 948 CE1 TYR A 65 12.845 3.731 -7.463 1.00 0.00 C ATOM 949 CE2 TYR A 65 10.564 3.009 -7.533 1.00 0.00 C ATOM 950 CZ TYR A 65 11.549 3.902 -7.902 1.00 0.00 C ATOM 951 OH TYR A 65 11.236 4.969 -8.713 1.00 0.00 O ATOM 0 H TYR A 65 12.899 -1.624 -4.323 1.00 0.00 H new ATOM 0 HA TYR A 65 12.636 -0.836 -6.990 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.610 0.197 -4.913 1.00 0.00 H new ATOM 0 HB3 TYR A 65 13.168 0.918 -4.563 1.00 0.00 H new ATOM 0 HD1 TYR A 65 14.170 2.526 -6.309 1.00 0.00 H new ATOM 0 HD2 TYR A 65 10.108 1.244 -6.429 1.00 0.00 H new ATOM 0 HE1 TYR A 65 13.614 4.432 -7.753 1.00 0.00 H new ATOM 0 HE2 TYR A 65 9.550 3.145 -7.879 1.00 0.00 H new ATOM 0 HH TYR A 65 11.299 4.696 -9.652 1.00 0.00 H new ATOM 961 N ALA A 66 15.506 0.053 -5.599 1.00 0.00 N ATOM 962 CA ALA A 66 16.870 0.471 -5.897 1.00 0.00 C ATOM 963 C ALA A 66 17.375 -0.177 -7.182 1.00 0.00 C ATOM 964 O ALA A 66 17.646 0.507 -8.170 1.00 0.00 O ATOM 965 CB ALA A 66 17.792 0.132 -4.735 1.00 0.00 C ATOM 0 H ALA A 66 15.313 -0.079 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 66 16.869 1.551 -6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 66 18.807 0.450 -4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 66 17.450 0.647 -3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 66 17.780 -0.944 -4.563 1.00 0.00 H new ATOM 971 N THR A 67 17.499 -1.500 -7.163 1.00 0.00 N ATOM 972 CA THR A 67 17.973 -2.241 -8.325 1.00 0.00 C ATOM 973 C THR A 67 17.184 -1.866 -9.575 1.00 0.00 C ATOM 974 O THR A 67 17.738 -1.324 -10.532 1.00 0.00 O ATOM 975 CB THR A 67 17.869 -3.761 -8.103 1.00 0.00 C ATOM 976 OG1 THR A 67 18.554 -4.129 -6.901 1.00 0.00 O ATOM 977 CG2 THR A 67 18.459 -4.522 -9.282 1.00 0.00 C ATOM 0 H THR A 67 17.277 -2.081 -6.355 1.00 0.00 H new ATOM 0 HA THR A 67 19.020 -1.973 -8.465 1.00 0.00 H new ATOM 0 HB THR A 67 16.814 -4.021 -8.014 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.481 -5.097 -6.766 1.00 0.00 H new ATOM 0 HG21 THR A 67 18.374 -5.594 -9.102 1.00 0.00 H new ATOM 0 HG22 THR A 67 17.916 -4.262 -10.191 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.510 -4.256 -9.398 1.00 0.00 H new ATOM 985 N LEU A 68 15.888 -2.156 -9.559 1.00 0.00 N ATOM 986 CA LEU A 68 15.021 -1.849 -10.692 1.00 0.00 C ATOM 987 C LEU A 68 15.382 -0.499 -11.303 1.00 0.00 C ATOM 988 O LEU A 68 15.252 -0.297 -12.510 1.00 0.00 O ATOM 989 CB LEU A 68 13.556 -1.847 -10.253 1.00 0.00 C ATOM 990 CG LEU A 68 12.899 -3.219 -10.101 1.00 0.00 C ATOM 991 CD1 LEU A 68 11.494 -3.079 -9.537 1.00 0.00 C ATOM 992 CD2 LEU A 68 12.869 -3.947 -11.437 1.00 0.00 C ATOM 0 H LEU A 68 15.414 -2.603 -8.774 1.00 0.00 H new ATOM 0 HA LEU A 68 15.166 -2.620 -11.448 1.00 0.00 H new ATOM 0 HB2 LEU A 68 13.484 -1.324 -9.299 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.981 -1.269 -10.977 1.00 0.00 H new ATOM 0 HG LEU A 68 13.492 -3.809 -9.402 1.00 0.00 H new ATOM 0 HD11 LEU A 68 11.042 -4.066 -9.436 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.541 -2.599 -8.559 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.890 -2.471 -10.211 1.00 0.00 H new ATOM 0 HD21 LEU A 68 12.398 -4.922 -11.310 1.00 0.00 H new ATOM 0 HD22 LEU A 68 12.300 -3.360 -12.158 1.00 0.00 H new ATOM 0 HD23 LEU A 68 13.888 -4.081 -11.801 1.00 0.00 H new ATOM 1004 N PHE A 69 15.839 0.423 -10.461 1.00 0.00 N ATOM 1005 CA PHE A 69 16.221 1.754 -10.918 1.00 0.00 C ATOM 1006 C PHE A 69 17.719 1.981 -10.740 1.00 0.00 C ATOM 1007 O PHE A 69 18.160 2.522 -9.727 1.00 0.00 O ATOM 1008 CB PHE A 69 15.437 2.823 -10.154 1.00 0.00 C ATOM 1009 CG PHE A 69 13.993 2.911 -10.559 1.00 0.00 C ATOM 1010 CD1 PHE A 69 13.063 2.016 -10.055 1.00 0.00 C ATOM 1011 CD2 PHE A 69 13.566 3.889 -11.443 1.00 0.00 C ATOM 1012 CE1 PHE A 69 11.733 2.095 -10.425 1.00 0.00 C ATOM 1013 CE2 PHE A 69 12.238 3.973 -11.816 1.00 0.00 C ATOM 1014 CZ PHE A 69 11.320 3.074 -11.307 1.00 0.00 C ATOM 0 H PHE A 69 15.954 0.272 -9.459 1.00 0.00 H new ATOM 0 HA PHE A 69 15.984 1.829 -11.979 1.00 0.00 H new ATOM 0 HB2 PHE A 69 15.494 2.611 -9.086 1.00 0.00 H new ATOM 0 HB3 PHE A 69 15.910 3.792 -10.312 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.381 1.248 -9.365 1.00 0.00 H new ATOM 0 HD2 PHE A 69 14.279 4.594 -11.845 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.018 1.392 -10.025 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.918 4.741 -12.505 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.282 3.137 -11.598 1.00 0.00 H new