USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 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 29 GLN : amide:sc= 0.147 K(o=0.078,f=2.2) USER MOD Set 1.2: A 30 SER OG : rot 180:sc= -0.0686 USER MOD Single : A 9 SER OG : rot 82:sc= 0.131 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -15:sc= -4.24! USER MOD Single : A 18 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.58) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -14:sc= 0.666 USER MOD Single : A 25 SER OG : rot 70:sc= 0.0214 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -0.237 K(o=-0.24,f=-0.84) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.872 K(o=-0.87,f=-0.15) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.39) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -4.63! K(o=-4.6!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 3.729 7.544 -0.055 1.00 0.00 N ATOM 90 CA LEU A 7 3.294 6.415 -0.870 1.00 0.00 C ATOM 91 C LEU A 7 4.279 5.256 -0.763 1.00 0.00 C ATOM 92 O LEU A 7 3.888 4.118 -0.509 1.00 0.00 O ATOM 93 CB LEU A 7 3.148 6.838 -2.334 1.00 0.00 C ATOM 94 CG LEU A 7 2.847 5.700 -3.316 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.120 4.947 -3.667 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.805 4.754 -2.739 1.00 0.00 C ATOM 0 HA LEU A 7 2.325 6.084 -0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.350 7.577 -2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.068 7.332 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 7 2.443 6.134 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.886 4.143 -4.365 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.833 5.632 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.555 4.526 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.606 3.954 -3.452 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.177 4.327 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.884 5.303 -2.543 1.00 0.00 H new ATOM 108 N VAL A 8 5.558 5.556 -0.962 1.00 0.00 N ATOM 109 CA VAL A 8 6.601 4.539 -0.894 1.00 0.00 C ATOM 110 C VAL A 8 6.770 4.018 0.529 1.00 0.00 C ATOM 111 O VAL A 8 6.765 2.809 0.763 1.00 0.00 O ATOM 112 CB VAL A 8 7.950 5.089 -1.393 1.00 0.00 C ATOM 113 CG1 VAL A 8 9.005 3.994 -1.394 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.800 5.696 -2.780 1.00 0.00 C ATOM 0 H VAL A 8 5.897 6.495 -1.172 1.00 0.00 H new ATOM 0 HA VAL A 8 6.289 3.719 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 8 8.275 5.875 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.952 4.401 -1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.132 3.611 -0.382 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.688 3.184 -2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.764 6.079 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.451 4.933 -3.475 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.078 6.512 -2.744 1.00 0.00 H new ATOM 124 N SER A 9 6.920 4.938 1.477 1.00 0.00 N ATOM 125 CA SER A 9 7.094 4.571 2.878 1.00 0.00 C ATOM 126 C SER A 9 5.892 3.788 3.394 1.00 0.00 C ATOM 127 O SER A 9 6.007 3.018 4.347 1.00 0.00 O ATOM 128 CB SER A 9 7.302 5.827 3.729 1.00 0.00 C ATOM 129 OG SER A 9 7.509 6.967 2.915 1.00 0.00 O ATOM 0 H SER A 9 6.925 5.943 1.300 1.00 0.00 H new ATOM 0 HA SER A 9 7.975 3.934 2.954 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.433 5.985 4.367 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.159 5.686 4.387 1.00 0.00 H new ATOM 0 HG SER A 9 6.644 7.313 2.610 1.00 0.00 H new ATOM 135 N PHE A 10 4.739 3.992 2.764 1.00 0.00 N ATOM 136 CA PHE A 10 3.517 3.309 3.172 1.00 0.00 C ATOM 137 C PHE A 10 3.391 1.955 2.483 1.00 0.00 C ATOM 138 O PHE A 10 3.164 0.936 3.135 1.00 0.00 O ATOM 139 CB PHE A 10 2.295 4.172 2.854 1.00 0.00 C ATOM 140 CG PHE A 10 1.548 4.629 4.074 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.305 3.756 5.122 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.088 5.932 4.171 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.617 4.175 6.245 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.399 6.356 5.292 1.00 0.00 C ATOM 145 CZ PHE A 10 0.163 5.476 6.330 1.00 0.00 C ATOM 0 H PHE A 10 4.626 4.623 1.971 1.00 0.00 H new ATOM 0 HA PHE A 10 3.567 3.144 4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.615 5.045 2.286 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.618 3.606 2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.657 2.737 5.061 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.270 6.624 3.362 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.435 3.485 7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.046 7.375 5.356 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.376 5.805 7.206 1.00 0.00 H new ATOM 155 N LEU A 11 3.537 1.948 1.161 1.00 0.00 N ATOM 156 CA LEU A 11 3.443 0.715 0.387 1.00 0.00 C ATOM 157 C LEU A 11 4.305 -0.379 1.003 1.00 0.00 C ATOM 158 O LEU A 11 3.830 -1.479 1.281 1.00 0.00 O ATOM 159 CB LEU A 11 3.875 0.967 -1.057 1.00 0.00 C ATOM 160 CG LEU A 11 3.416 -0.088 -2.065 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.216 -1.371 -1.896 1.00 0.00 C ATOM 162 CD2 LEU A 11 1.928 -0.359 -1.911 1.00 0.00 C ATOM 0 H LEU A 11 3.721 2.782 0.604 1.00 0.00 H new ATOM 0 HA LEU A 11 2.405 0.383 0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.491 1.938 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.963 1.029 -1.089 1.00 0.00 H new ATOM 0 HG LEU A 11 3.592 0.295 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.876 -2.110 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.274 -1.164 -2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.072 -1.759 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.618 -1.112 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.727 -0.721 -0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.371 0.562 -2.084 1.00 0.00 H new ATOM 174 N THR A 12 5.573 -0.061 1.219 1.00 0.00 N ATOM 175 CA THR A 12 6.507 -1.005 1.814 1.00 0.00 C ATOM 176 C THR A 12 6.250 -1.149 3.309 1.00 0.00 C ATOM 177 O THR A 12 6.186 -2.262 3.834 1.00 0.00 O ATOM 178 CB THR A 12 7.947 -0.547 1.573 1.00 0.00 C ATOM 179 OG1 THR A 12 8.249 -0.553 0.190 1.00 0.00 O ATOM 180 CG2 THR A 12 8.976 -1.408 2.274 1.00 0.00 C ATOM 0 H THR A 12 5.979 0.846 0.990 1.00 0.00 H new ATOM 0 HA THR A 12 6.358 -1.976 1.342 1.00 0.00 H new ATOM 0 HB THR A 12 8.002 0.461 1.985 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.173 -0.256 0.056 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.975 -1.028 2.061 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.800 -1.383 3.349 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.895 -2.435 1.917 1.00 0.00 H new ATOM 188 N GLY A 13 6.096 -0.014 3.989 1.00 0.00 N ATOM 189 CA GLY A 13 5.843 -0.033 5.418 1.00 0.00 C ATOM 190 C GLY A 13 4.706 -0.964 5.788 1.00 0.00 C ATOM 191 O GLY A 13 4.687 -1.535 6.878 1.00 0.00 O ATOM 0 H GLY A 13 6.142 0.917 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.748 -0.342 5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.608 0.976 5.757 1.00 0.00 H new ATOM 195 N LEU A 14 3.760 -1.121 4.869 1.00 0.00 N ATOM 196 CA LEU A 14 2.622 -1.997 5.081 1.00 0.00 C ATOM 197 C LEU A 14 3.065 -3.448 5.259 1.00 0.00 C ATOM 198 O LEU A 14 2.292 -4.288 5.720 1.00 0.00 O ATOM 199 CB LEU A 14 1.677 -1.886 3.883 1.00 0.00 C ATOM 200 CG LEU A 14 0.194 -1.711 4.216 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.006 -0.707 5.343 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.568 -1.266 2.980 1.00 0.00 C ATOM 0 H LEU A 14 3.763 -0.648 3.965 1.00 0.00 H new ATOM 0 HA LEU A 14 2.110 -1.690 5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.994 -1.041 3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.789 -2.782 3.272 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.200 -2.671 4.549 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.057 -0.600 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.526 -1.059 6.234 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.414 0.258 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.623 -1.144 3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.166 -0.316 2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.463 -2.018 2.198 1.00 0.00 H new ATOM 214 N GLY A 15 4.311 -3.736 4.895 1.00 0.00 N ATOM 215 CA GLY A 15 4.823 -5.086 5.007 1.00 0.00 C ATOM 216 C GLY A 15 5.183 -5.682 3.659 1.00 0.00 C ATOM 217 O GLY A 15 5.406 -6.888 3.548 1.00 0.00 O ATOM 0 H GLY A 15 4.975 -3.056 4.524 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.705 -5.085 5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.077 -5.716 5.492 1.00 0.00 H new ATOM 221 N CYS A 16 5.239 -4.839 2.629 1.00 0.00 N ATOM 222 CA CYS A 16 5.572 -5.302 1.286 1.00 0.00 C ATOM 223 C CYS A 16 6.882 -4.683 0.801 1.00 0.00 C ATOM 224 O CYS A 16 6.891 -3.888 -0.138 1.00 0.00 O ATOM 225 CB CYS A 16 4.442 -4.960 0.313 1.00 0.00 C ATOM 226 SG CYS A 16 3.021 -6.073 0.413 1.00 0.00 S ATOM 0 H CYS A 16 5.059 -3.837 2.699 1.00 0.00 H new ATOM 0 HA CYS A 16 5.697 -6.384 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.106 -3.941 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.834 -4.979 -0.704 1.00 0.00 H new ATOM 0 HG CYS A 16 3.353 -7.142 1.075 1.00 0.00 H new ATOM 232 N PRO A 17 8.010 -5.049 1.435 1.00 0.00 N ATOM 233 CA PRO A 17 9.329 -4.530 1.060 1.00 0.00 C ATOM 234 C PRO A 17 9.832 -5.110 -0.259 1.00 0.00 C ATOM 235 O PRO A 17 10.748 -4.566 -0.876 1.00 0.00 O ATOM 236 CB PRO A 17 10.224 -4.976 2.216 1.00 0.00 C ATOM 237 CG PRO A 17 9.566 -6.198 2.755 1.00 0.00 C ATOM 238 CD PRO A 17 8.087 -5.995 2.564 1.00 0.00 C ATOM 0 HA PRO A 17 9.313 -3.451 0.905 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.236 -5.190 1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.303 -4.200 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.908 -7.089 2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.807 -6.338 3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.580 -6.933 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.619 -5.588 3.461 1.00 0.00 H new ATOM 246 N ASN A 18 9.232 -6.218 -0.685 1.00 0.00 N ATOM 247 CA ASN A 18 9.618 -6.861 -1.935 1.00 0.00 C ATOM 248 C ASN A 18 8.396 -7.147 -2.804 1.00 0.00 C ATOM 249 O ASN A 18 8.438 -8.004 -3.687 1.00 0.00 O ATOM 250 CB ASN A 18 10.371 -8.163 -1.652 1.00 0.00 C ATOM 251 CG ASN A 18 11.208 -8.615 -2.833 1.00 0.00 C ATOM 252 OD1 ASN A 18 11.934 -7.822 -3.433 1.00 0.00 O ATOM 253 ND2 ASN A 18 11.108 -9.894 -3.176 1.00 0.00 N ATOM 0 H ASN A 18 8.478 -6.688 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 18 10.273 -6.178 -2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.016 -8.025 -0.784 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.656 -8.945 -1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.645 -10.254 -3.965 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.494 -10.516 -2.651 1.00 0.00 H new ATOM 260 N CYS A 19 7.309 -6.423 -2.550 1.00 0.00 N ATOM 261 CA CYS A 19 6.081 -6.594 -3.316 1.00 0.00 C ATOM 262 C CYS A 19 5.808 -5.370 -4.180 1.00 0.00 C ATOM 263 O CYS A 19 5.185 -5.469 -5.236 1.00 0.00 O ATOM 264 CB CYS A 19 4.898 -6.846 -2.378 1.00 0.00 C ATOM 265 SG CYS A 19 4.080 -8.438 -2.635 1.00 0.00 S ATOM 0 H CYS A 19 7.255 -5.713 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 19 6.206 -7.458 -3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.247 -6.791 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.167 -6.048 -2.510 1.00 0.00 H new ATOM 0 HG CYS A 19 3.095 -8.561 -1.795 1.00 0.00 H new ATOM 271 N ILE A 20 6.287 -4.219 -3.726 1.00 0.00 N ATOM 272 CA ILE A 20 6.110 -2.975 -4.461 1.00 0.00 C ATOM 273 C ILE A 20 6.574 -3.128 -5.904 1.00 0.00 C ATOM 274 O ILE A 20 6.003 -2.534 -6.815 1.00 0.00 O ATOM 275 CB ILE A 20 6.889 -1.825 -3.803 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.673 -0.523 -4.577 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.367 -2.171 -3.736 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.556 0.696 -3.689 1.00 0.00 C ATOM 0 H ILE A 20 6.802 -4.122 -2.851 1.00 0.00 H new ATOM 0 HA ILE A 20 5.046 -2.739 -4.445 1.00 0.00 H new ATOM 0 HB ILE A 20 6.519 -1.682 -2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.502 -0.380 -5.269 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.768 -0.613 -5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.912 -1.351 -3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.502 -3.078 -3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.749 -2.332 -4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.404 1.582 -4.305 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.709 0.574 -3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.470 0.811 -3.107 1.00 0.00 H new ATOM 290 N GLU A 21 7.619 -3.924 -6.104 1.00 0.00 N ATOM 291 CA GLU A 21 8.154 -4.161 -7.438 1.00 0.00 C ATOM 292 C GLU A 21 7.080 -4.736 -8.354 1.00 0.00 C ATOM 293 O GLU A 21 6.938 -4.317 -9.502 1.00 0.00 O ATOM 294 CB GLU A 21 9.344 -5.118 -7.368 1.00 0.00 C ATOM 295 CG GLU A 21 10.503 -4.590 -6.540 1.00 0.00 C ATOM 296 CD GLU A 21 11.698 -4.202 -7.387 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.578 -3.243 -8.178 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.753 -4.859 -7.262 1.00 0.00 O ATOM 0 H GLU A 21 8.112 -4.416 -5.358 1.00 0.00 H new ATOM 0 HA GLU A 21 8.487 -3.207 -7.847 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.012 -6.067 -6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.695 -5.322 -8.380 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.171 -3.723 -5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.805 -5.350 -5.819 1.00 0.00 H new ATOM 305 N TYR A 22 6.324 -5.698 -7.833 1.00 0.00 N ATOM 306 CA TYR A 22 5.252 -6.324 -8.597 1.00 0.00 C ATOM 307 C TYR A 22 4.083 -5.361 -8.763 1.00 0.00 C ATOM 308 O TYR A 22 3.400 -5.366 -9.786 1.00 0.00 O ATOM 309 CB TYR A 22 4.781 -7.604 -7.903 1.00 0.00 C ATOM 310 CG TYR A 22 5.883 -8.617 -7.692 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.772 -8.494 -6.632 1.00 0.00 C ATOM 312 CD2 TYR A 22 6.037 -9.695 -8.556 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.782 -9.417 -6.437 1.00 0.00 C ATOM 314 CE2 TYR A 22 7.044 -10.622 -8.367 1.00 0.00 C ATOM 315 CZ TYR A 22 7.914 -10.478 -7.306 1.00 0.00 C ATOM 316 OH TYR A 22 8.919 -11.398 -7.115 1.00 0.00 O ATOM 0 H TYR A 22 6.434 -6.060 -6.886 1.00 0.00 H new ATOM 0 HA TYR A 22 5.638 -6.580 -9.584 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.347 -7.345 -6.937 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.989 -8.059 -8.497 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.672 -7.663 -5.949 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.359 -9.810 -9.388 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.465 -9.307 -5.607 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.150 -11.455 -9.046 1.00 0.00 H new ATOM 0 HH TYR A 22 8.872 -12.083 -7.814 1.00 0.00 H new ATOM 326 N PHE A 23 3.866 -4.529 -7.750 1.00 0.00 N ATOM 327 CA PHE A 23 2.789 -3.549 -7.786 1.00 0.00 C ATOM 328 C PHE A 23 3.138 -2.403 -8.731 1.00 0.00 C ATOM 329 O PHE A 23 2.316 -1.984 -9.545 1.00 0.00 O ATOM 330 CB PHE A 23 2.517 -3.007 -6.382 1.00 0.00 C ATOM 331 CG PHE A 23 1.478 -3.787 -5.628 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.130 -3.520 -5.803 1.00 0.00 C ATOM 333 CD2 PHE A 23 1.849 -4.790 -4.746 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.829 -4.237 -5.113 1.00 0.00 C ATOM 335 CE2 PHE A 23 0.896 -5.509 -4.052 1.00 0.00 C ATOM 336 CZ PHE A 23 -0.445 -5.234 -4.236 1.00 0.00 C ATOM 0 H PHE A 23 4.422 -4.514 -6.895 1.00 0.00 H new ATOM 0 HA PHE A 23 1.889 -4.042 -8.154 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.447 -3.012 -5.813 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.195 -1.968 -6.458 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.175 -2.742 -6.487 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.896 -5.012 -4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.877 -4.019 -5.259 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.199 -6.286 -3.366 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.192 -5.797 -3.696 1.00 0.00 H new ATOM 346 N THR A 24 4.370 -1.910 -8.626 1.00 0.00 N ATOM 347 CA THR A 24 4.832 -0.822 -9.480 1.00 0.00 C ATOM 348 C THR A 24 4.669 -1.183 -10.952 1.00 0.00 C ATOM 349 O THR A 24 4.423 -0.317 -11.791 1.00 0.00 O ATOM 350 CB THR A 24 6.297 -0.500 -9.184 1.00 0.00 C ATOM 351 OG1 THR A 24 7.108 -1.648 -9.356 1.00 0.00 O ATOM 352 CG2 THR A 24 6.527 0.020 -7.782 1.00 0.00 C ATOM 0 H THR A 24 5.064 -2.247 -7.959 1.00 0.00 H new ATOM 0 HA THR A 24 4.224 0.057 -9.268 1.00 0.00 H new ATOM 0 HB THR A 24 6.567 0.284 -9.892 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.541 -2.446 -9.400 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.588 0.228 -7.640 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.955 0.936 -7.635 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.204 -0.729 -7.059 1.00 0.00 H new ATOM 360 N SER A 25 4.805 -2.470 -11.259 1.00 0.00 N ATOM 361 CA SER A 25 4.673 -2.950 -12.631 1.00 0.00 C ATOM 362 C SER A 25 3.399 -2.415 -13.277 1.00 0.00 C ATOM 363 O SER A 25 3.319 -2.281 -14.498 1.00 0.00 O ATOM 364 CB SER A 25 4.667 -4.479 -12.658 1.00 0.00 C ATOM 365 OG SER A 25 5.985 -4.996 -12.584 1.00 0.00 O ATOM 0 H SER A 25 5.007 -3.200 -10.575 1.00 0.00 H new ATOM 0 HA SER A 25 5.528 -2.585 -13.200 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.077 -4.858 -11.824 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.187 -4.828 -13.572 1.00 0.00 H new ATOM 0 HG SER A 25 6.350 -4.833 -11.689 1.00 0.00 H new ATOM 371 N GLN A 26 2.407 -2.104 -12.448 1.00 0.00 N ATOM 372 CA GLN A 26 1.136 -1.581 -12.940 1.00 0.00 C ATOM 373 C GLN A 26 1.081 -0.067 -12.787 1.00 0.00 C ATOM 374 O GLN A 26 0.720 0.650 -13.721 1.00 0.00 O ATOM 375 CB GLN A 26 -0.038 -2.221 -12.193 1.00 0.00 C ATOM 376 CG GLN A 26 0.233 -3.639 -11.717 1.00 0.00 C ATOM 377 CD GLN A 26 0.258 -4.640 -12.855 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.125 -4.327 -13.983 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.711 -5.853 -12.564 1.00 0.00 N ATOM 0 H GLN A 26 2.458 -2.205 -11.434 1.00 0.00 H new ATOM 0 HA GLN A 26 1.058 -1.831 -13.998 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.289 -1.601 -11.332 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.911 -2.228 -12.846 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.188 -3.666 -11.193 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.533 -3.930 -10.999 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.018 -6.069 -11.616 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.752 -6.570 -13.289 1.00 0.00 H new ATOM 388 N GLY A 27 1.439 0.416 -11.601 1.00 0.00 N ATOM 389 CA GLY A 27 1.422 1.843 -11.344 1.00 0.00 C ATOM 390 C GLY A 27 1.127 2.167 -9.892 1.00 0.00 C ATOM 391 O GLY A 27 0.307 3.034 -9.598 1.00 0.00 O ATOM 0 H GLY A 27 1.741 -0.157 -10.813 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.386 2.270 -11.620 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.671 2.314 -11.978 1.00 0.00 H new ATOM 395 N LEU A 28 1.818 1.485 -8.985 1.00 0.00 N ATOM 396 CA LEU A 28 1.620 1.700 -7.558 1.00 0.00 C ATOM 397 C LEU A 28 2.698 2.615 -6.985 1.00 0.00 C ATOM 398 O LEU A 28 3.179 2.401 -5.873 1.00 0.00 O ATOM 399 CB LEU A 28 1.623 0.363 -6.817 1.00 0.00 C ATOM 400 CG LEU A 28 0.378 0.090 -5.974 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.341 1.010 -4.760 1.00 0.00 C ATOM 402 CD2 LEU A 28 -0.880 0.255 -6.811 1.00 0.00 C ATOM 0 H LEU A 28 2.519 0.780 -9.213 1.00 0.00 H new ATOM 0 HA LEU A 28 0.653 2.184 -7.421 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.733 -0.439 -7.546 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.498 0.326 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 28 0.421 -0.940 -5.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.553 0.801 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.226 0.840 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.323 2.048 -5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.756 0.057 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.930 1.274 -7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.857 -0.447 -7.645 1.00 0.00 H new ATOM 414 N GLN A 29 3.062 3.642 -7.746 1.00 0.00 N ATOM 415 CA GLN A 29 4.060 4.606 -7.298 1.00 0.00 C ATOM 416 C GLN A 29 3.374 5.859 -6.766 1.00 0.00 C ATOM 417 O GLN A 29 3.879 6.523 -5.861 1.00 0.00 O ATOM 418 CB GLN A 29 5.011 4.968 -8.439 1.00 0.00 C ATOM 419 CG GLN A 29 4.327 5.650 -9.612 1.00 0.00 C ATOM 420 CD GLN A 29 4.961 6.982 -9.963 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.871 7.050 -10.789 1.00 0.00 O ATOM 422 NE2 GLN A 29 4.482 8.049 -9.335 1.00 0.00 N ATOM 0 H GLN A 29 2.682 3.828 -8.674 1.00 0.00 H new ATOM 0 HA GLN A 29 4.643 4.153 -6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.792 5.623 -8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.501 4.061 -8.793 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.365 4.994 -10.481 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.274 5.804 -9.374 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.727 7.946 -8.658 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.869 8.972 -9.530 1.00 0.00 H new ATOM 431 N SER A 30 2.205 6.158 -7.323 1.00 0.00 N ATOM 432 CA SER A 30 1.414 7.301 -6.888 1.00 0.00 C ATOM 433 C SER A 30 0.207 6.828 -6.091 1.00 0.00 C ATOM 434 O SER A 30 -0.707 6.221 -6.645 1.00 0.00 O ATOM 435 CB SER A 30 0.955 8.124 -8.094 1.00 0.00 C ATOM 436 OG SER A 30 1.846 7.972 -9.186 1.00 0.00 O ATOM 0 H SER A 30 1.784 5.621 -8.081 1.00 0.00 H new ATOM 0 HA SER A 30 2.035 7.931 -6.252 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.046 7.811 -8.391 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.891 9.176 -7.817 1.00 0.00 H new ATOM 0 HG SER A 30 1.529 8.507 -9.943 1.00 0.00 H new ATOM 442 N ILE A 31 0.214 7.095 -4.787 1.00 0.00 N ATOM 443 CA ILE A 31 -0.876 6.665 -3.916 1.00 0.00 C ATOM 444 C ILE A 31 -2.239 6.983 -4.534 1.00 0.00 C ATOM 445 O ILE A 31 -3.230 6.303 -4.268 1.00 0.00 O ATOM 446 CB ILE A 31 -0.770 7.295 -2.509 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.595 6.483 -1.511 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.218 8.750 -2.518 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.766 5.852 -0.414 1.00 0.00 C ATOM 0 H ILE A 31 0.959 7.605 -4.312 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.786 5.584 -3.809 1.00 0.00 H new ATOM 0 HB ILE A 31 0.276 7.276 -2.204 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.346 7.132 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.131 5.699 -2.047 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.131 9.164 -1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.588 9.320 -3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.256 8.809 -2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.417 5.292 0.257 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.032 5.178 -0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.251 6.632 0.147 1.00 0.00 H new ATOM 461 N TYR A 32 -2.278 8.018 -5.365 1.00 0.00 N ATOM 462 CA TYR A 32 -3.508 8.399 -6.039 1.00 0.00 C ATOM 463 C TYR A 32 -4.044 7.240 -6.876 1.00 0.00 C ATOM 464 O TYR A 32 -5.233 7.185 -7.189 1.00 0.00 O ATOM 465 CB TYR A 32 -3.268 9.620 -6.929 1.00 0.00 C ATOM 466 CG TYR A 32 -4.179 10.785 -6.613 1.00 0.00 C ATOM 467 CD1 TYR A 32 -5.543 10.593 -6.432 1.00 0.00 C ATOM 468 CD2 TYR A 32 -3.674 12.073 -6.491 1.00 0.00 C ATOM 469 CE1 TYR A 32 -6.379 11.655 -6.142 1.00 0.00 C ATOM 470 CE2 TYR A 32 -4.504 13.140 -6.201 1.00 0.00 C ATOM 471 CZ TYR A 32 -5.855 12.925 -6.027 1.00 0.00 C ATOM 472 OH TYR A 32 -6.684 13.985 -5.739 1.00 0.00 O ATOM 0 H TYR A 32 -1.474 8.605 -5.586 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.250 8.653 -5.281 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.232 9.940 -6.822 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.407 9.333 -7.971 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.956 9.599 -6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.616 12.244 -6.625 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.438 11.491 -6.006 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.097 14.136 -6.111 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.156 14.809 -5.692 1.00 0.00 H new ATOM 482 N HIS A 33 -3.158 6.309 -7.226 1.00 0.00 N ATOM 483 CA HIS A 33 -3.537 5.146 -8.017 1.00 0.00 C ATOM 484 C HIS A 33 -4.130 4.049 -7.137 1.00 0.00 C ATOM 485 O HIS A 33 -4.843 3.171 -7.622 1.00 0.00 O ATOM 486 CB HIS A 33 -2.321 4.603 -8.771 1.00 0.00 C ATOM 487 CG HIS A 33 -2.599 4.280 -10.205 1.00 0.00 C ATOM 488 ND1 HIS A 33 -2.257 3.075 -10.784 1.00 0.00 N ATOM 489 CD2 HIS A 33 -3.182 5.013 -11.183 1.00 0.00 C ATOM 490 CE1 HIS A 33 -2.622 3.081 -12.055 1.00 0.00 C ATOM 491 NE2 HIS A 33 -3.185 4.244 -12.320 1.00 0.00 N ATOM 0 H HIS A 33 -2.171 6.340 -6.972 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.297 5.460 -8.732 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.517 5.337 -8.722 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.964 3.705 -8.268 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -1.795 2.301 -10.306 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.572 6.016 -11.086 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.483 2.272 -12.756 1.00 0.00 H new ATOM 500 N LEU A 34 -3.820 4.093 -5.844 1.00 0.00 N ATOM 501 CA LEU A 34 -4.323 3.099 -4.905 1.00 0.00 C ATOM 502 C LEU A 34 -5.346 3.703 -3.948 1.00 0.00 C ATOM 503 O LEU A 34 -5.626 3.145 -2.888 1.00 0.00 O ATOM 504 CB LEU A 34 -3.168 2.491 -4.113 1.00 0.00 C ATOM 505 CG LEU A 34 -2.000 3.438 -3.832 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.212 2.966 -2.620 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.097 3.547 -5.052 1.00 0.00 C ATOM 0 H LEU A 34 -3.223 4.806 -5.425 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.818 2.318 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.554 2.124 -3.162 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.790 1.626 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.402 4.428 -3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.385 3.651 -2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.866 2.942 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.820 1.966 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.271 4.225 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.702 2.562 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.670 3.932 -5.895 1.00 0.00 H new ATOM 519 N GLN A 35 -5.904 4.841 -4.334 1.00 0.00 N ATOM 520 CA GLN A 35 -6.892 5.532 -3.514 1.00 0.00 C ATOM 521 C GLN A 35 -8.189 4.741 -3.426 1.00 0.00 C ATOM 522 O GLN A 35 -8.935 4.853 -2.453 1.00 0.00 O ATOM 523 CB GLN A 35 -7.184 6.912 -4.103 1.00 0.00 C ATOM 524 CG GLN A 35 -8.154 7.735 -3.274 1.00 0.00 C ATOM 525 CD GLN A 35 -7.504 8.960 -2.661 1.00 0.00 C ATOM 526 OE1 GLN A 35 -7.501 10.038 -3.256 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.950 8.800 -1.466 1.00 0.00 N ATOM 0 H GLN A 35 -5.689 5.309 -5.215 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.479 5.635 -2.510 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.248 7.461 -4.202 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.590 6.790 -5.107 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.989 8.047 -3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.567 7.112 -2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.976 7.888 -1.010 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.498 9.589 -1.004 1.00 0.00 H new ATOM 536 N ASN A 36 -8.463 3.967 -4.463 1.00 0.00 N ATOM 537 CA ASN A 36 -9.692 3.189 -4.538 1.00 0.00 C ATOM 538 C ASN A 36 -9.408 1.692 -4.515 1.00 0.00 C ATOM 539 O ASN A 36 -10.285 0.887 -4.198 1.00 0.00 O ATOM 540 CB ASN A 36 -10.443 3.556 -5.813 1.00 0.00 C ATOM 541 CG ASN A 36 -9.523 3.692 -7.000 1.00 0.00 C ATOM 542 OD1 ASN A 36 -9.384 2.778 -7.813 1.00 0.00 O ATOM 543 ND2 ASN A 36 -8.884 4.846 -7.093 1.00 0.00 N ATOM 0 H ASN A 36 -7.848 3.859 -5.270 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.301 3.424 -3.665 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -11.193 2.793 -6.023 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -10.977 4.494 -5.660 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.240 5.011 -7.866 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -9.036 5.571 -6.392 1.00 0.00 H new ATOM 550 N LEU A 37 -8.179 1.329 -4.853 1.00 0.00 N ATOM 551 CA LEU A 37 -7.770 -0.075 -4.889 1.00 0.00 C ATOM 552 C LEU A 37 -8.254 -0.834 -3.656 1.00 0.00 C ATOM 553 O LEU A 37 -8.366 -0.270 -2.568 1.00 0.00 O ATOM 554 CB LEU A 37 -6.247 -0.178 -4.997 1.00 0.00 C ATOM 555 CG LEU A 37 -5.730 -0.752 -6.316 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.446 -0.052 -6.735 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.506 -2.250 -6.192 1.00 0.00 C ATOM 0 H LEU A 37 -7.443 1.987 -5.108 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.229 -0.530 -5.766 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.820 0.815 -4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.881 -0.799 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.482 -0.579 -7.086 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.092 -0.473 -7.676 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.638 1.013 -6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.687 -0.194 -5.966 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.138 -2.643 -7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.773 -2.445 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.447 -2.739 -5.938 1.00 0.00 H new ATOM 569 N THR A 38 -8.541 -2.119 -3.838 1.00 0.00 N ATOM 570 CA THR A 38 -9.009 -2.965 -2.746 1.00 0.00 C ATOM 571 C THR A 38 -8.390 -4.351 -2.823 1.00 0.00 C ATOM 572 O THR A 38 -7.657 -4.663 -3.761 1.00 0.00 O ATOM 573 CB THR A 38 -10.531 -3.100 -2.791 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.091 -2.165 -3.696 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.186 -2.895 -1.445 1.00 0.00 C ATOM 0 H THR A 38 -8.457 -2.598 -4.734 1.00 0.00 H new ATOM 0 HA THR A 38 -8.707 -2.491 -1.812 1.00 0.00 H new ATOM 0 HB THR A 38 -10.724 -4.122 -3.116 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.065 -2.268 -3.712 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.266 -3.004 -1.545 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.810 -3.637 -0.741 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.955 -1.896 -1.076 1.00 0.00 H new ATOM 583 N ILE A 39 -8.729 -5.194 -1.856 1.00 0.00 N ATOM 584 CA ILE A 39 -8.266 -6.570 -1.862 1.00 0.00 C ATOM 585 C ILE A 39 -8.753 -7.256 -3.126 1.00 0.00 C ATOM 586 O ILE A 39 -8.069 -8.101 -3.703 1.00 0.00 O ATOM 587 CB ILE A 39 -8.775 -7.348 -0.636 1.00 0.00 C ATOM 588 CG1 ILE A 39 -8.165 -8.751 -0.602 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.293 -7.428 -0.648 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.660 -8.757 -0.455 1.00 0.00 C ATOM 0 H ILE A 39 -9.320 -4.948 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.177 -6.559 -1.827 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.466 -6.815 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.604 -9.308 0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.434 -9.277 -1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.635 -7.982 0.226 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.711 -6.421 -0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.623 -7.938 -1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.300 -9.786 -0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.210 -8.229 -1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.383 -8.261 0.475 1.00 0.00 H new ATOM 602 N GLU A 40 -9.936 -6.845 -3.566 1.00 0.00 N ATOM 603 CA GLU A 40 -10.536 -7.381 -4.778 1.00 0.00 C ATOM 604 C GLU A 40 -9.607 -7.183 -5.971 1.00 0.00 C ATOM 605 O GLU A 40 -9.316 -8.123 -6.709 1.00 0.00 O ATOM 606 CB GLU A 40 -11.882 -6.707 -5.049 1.00 0.00 C ATOM 607 CG GLU A 40 -12.796 -6.658 -3.835 1.00 0.00 C ATOM 608 CD GLU A 40 -14.204 -7.128 -4.146 1.00 0.00 C ATOM 609 OE1 GLU A 40 -14.966 -6.354 -4.761 1.00 0.00 O ATOM 610 OE2 GLU A 40 -14.543 -8.271 -3.775 1.00 0.00 O ATOM 0 H GLU A 40 -10.501 -6.137 -3.097 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.697 -8.449 -4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.705 -5.691 -5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.389 -7.239 -5.854 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.376 -7.279 -3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.833 -5.637 -3.454 1.00 0.00 H new ATOM 617 N ASP A 41 -9.140 -5.950 -6.148 1.00 0.00 N ATOM 618 CA ASP A 41 -8.232 -5.625 -7.243 1.00 0.00 C ATOM 619 C ASP A 41 -6.810 -6.081 -6.925 1.00 0.00 C ATOM 620 O ASP A 41 -6.005 -6.311 -7.825 1.00 0.00 O ATOM 621 CB ASP A 41 -8.245 -4.119 -7.515 1.00 0.00 C ATOM 622 CG ASP A 41 -8.918 -3.774 -8.830 1.00 0.00 C ATOM 623 OD1 ASP A 41 -8.344 -4.093 -9.892 1.00 0.00 O ATOM 624 OD2 ASP A 41 -10.018 -3.184 -8.796 1.00 0.00 O ATOM 0 H ASP A 41 -9.376 -5.160 -5.547 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.575 -6.152 -8.133 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.762 -3.610 -6.701 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.221 -3.746 -7.525 1.00 0.00 H new ATOM 629 N LEU A 42 -6.510 -6.204 -5.636 1.00 0.00 N ATOM 630 CA LEU A 42 -5.189 -6.635 -5.196 1.00 0.00 C ATOM 631 C LEU A 42 -4.869 -8.018 -5.745 1.00 0.00 C ATOM 632 O LEU A 42 -3.800 -8.243 -6.314 1.00 0.00 O ATOM 633 CB LEU A 42 -5.120 -6.652 -3.661 1.00 0.00 C ATOM 634 CG LEU A 42 -4.971 -5.289 -2.945 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.683 -5.261 -2.141 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.013 -4.105 -3.910 1.00 0.00 C ATOM 0 H LEU A 42 -7.165 -6.011 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.452 -5.928 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.024 -7.133 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.280 -7.281 -3.368 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.827 -5.185 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.587 -4.297 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.702 -6.056 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.834 -5.409 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.904 -3.176 -3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.199 -4.193 -4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.966 -4.100 -4.439 1.00 0.00 H new ATOM 648 N GLY A 43 -5.812 -8.942 -5.584 1.00 0.00 N ATOM 649 CA GLY A 43 -5.625 -10.287 -6.090 1.00 0.00 C ATOM 650 C GLY A 43 -5.676 -10.356 -7.606 1.00 0.00 C ATOM 651 O GLY A 43 -5.413 -11.406 -8.192 1.00 0.00 O ATOM 0 H GLY A 43 -6.702 -8.782 -5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.665 -10.670 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.395 -10.937 -5.675 1.00 0.00 H new ATOM 655 N ALA A 44 -6.019 -9.239 -8.245 1.00 0.00 N ATOM 656 CA ALA A 44 -6.086 -9.183 -9.701 1.00 0.00 C ATOM 657 C ALA A 44 -4.687 -9.078 -10.294 1.00 0.00 C ATOM 658 O ALA A 44 -4.355 -9.766 -11.258 1.00 0.00 O ATOM 659 CB ALA A 44 -6.944 -8.011 -10.151 1.00 0.00 C ATOM 0 H ALA A 44 -6.254 -8.363 -7.777 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.546 -10.104 -10.061 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.982 -7.985 -11.240 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.953 -8.126 -9.755 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.512 -7.081 -9.781 1.00 0.00 H new ATOM 665 N LEU A 45 -3.861 -8.227 -9.689 1.00 0.00 N ATOM 666 CA LEU A 45 -2.487 -8.047 -10.128 1.00 0.00 C ATOM 667 C LEU A 45 -1.798 -9.387 -10.341 1.00 0.00 C ATOM 668 O LEU A 45 -0.902 -9.515 -11.174 1.00 0.00 O ATOM 669 CB LEU A 45 -1.727 -7.243 -9.084 1.00 0.00 C ATOM 670 CG LEU A 45 -1.953 -5.734 -9.149 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.436 -5.411 -9.058 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.185 -5.036 -8.039 1.00 0.00 C ATOM 0 H LEU A 45 -4.125 -7.651 -8.890 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.495 -7.514 -11.079 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.014 -7.597 -8.094 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.661 -7.442 -9.197 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.583 -5.370 -10.107 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.577 -4.331 -9.106 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.963 -5.883 -9.887 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.833 -5.787 -8.115 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.356 -3.961 -8.098 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.527 -5.405 -7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.120 -5.241 -8.149 1.00 0.00 H new ATOM 684 N LYS A 46 -2.244 -10.378 -9.581 1.00 0.00 N ATOM 685 CA LYS A 46 -1.693 -11.730 -9.633 1.00 0.00 C ATOM 686 C LYS A 46 -0.429 -11.850 -8.791 1.00 0.00 C ATOM 687 O LYS A 46 0.382 -12.756 -8.985 1.00 0.00 O ATOM 688 CB LYS A 46 -1.397 -12.167 -11.061 1.00 0.00 C ATOM 689 CG LYS A 46 -1.085 -13.642 -11.139 1.00 0.00 C ATOM 690 CD LYS A 46 -2.192 -14.412 -11.837 1.00 0.00 C ATOM 691 CE LYS A 46 -1.753 -14.892 -13.210 1.00 0.00 C ATOM 692 NZ LYS A 46 -1.273 -16.301 -13.177 1.00 0.00 N ATOM 0 H LYS A 46 -3.002 -10.269 -8.907 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.456 -12.390 -9.221 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.254 -11.942 -11.696 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.554 -11.595 -11.449 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.147 -13.788 -11.674 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.944 -14.038 -10.133 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.483 -15.267 -11.227 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.072 -13.777 -11.936 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.586 -14.808 -13.908 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.958 -14.246 -13.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.983 -16.591 -14.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.462 -16.376 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.039 -16.921 -12.845 1.00 0.00 H new ATOM 706 N ILE A 47 -0.277 -10.940 -7.846 1.00 0.00 N ATOM 707 CA ILE A 47 0.867 -10.955 -6.941 1.00 0.00 C ATOM 708 C ILE A 47 0.634 -11.951 -5.810 1.00 0.00 C ATOM 709 O ILE A 47 -0.467 -12.036 -5.268 1.00 0.00 O ATOM 710 CB ILE A 47 1.130 -9.561 -6.334 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.888 -8.468 -7.377 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.548 -9.475 -5.792 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.162 -7.069 -6.866 1.00 0.00 C ATOM 0 H ILE A 47 -0.933 -10.176 -7.682 1.00 0.00 H new ATOM 0 HA ILE A 47 1.738 -11.251 -7.526 1.00 0.00 H new ATOM 0 HB ILE A 47 0.436 -9.409 -5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.520 -8.659 -8.244 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.146 -8.525 -7.717 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.716 -8.485 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.688 -10.230 -5.018 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.258 -9.648 -6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.969 -6.347 -7.660 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.511 -6.858 -6.017 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.203 -6.994 -6.552 1.00 0.00 H new ATOM 725 N PRO A 48 1.666 -12.730 -5.440 1.00 0.00 N ATOM 726 CA PRO A 48 1.560 -13.719 -4.367 1.00 0.00 C ATOM 727 C PRO A 48 0.735 -13.210 -3.191 1.00 0.00 C ATOM 728 O PRO A 48 0.874 -12.060 -2.773 1.00 0.00 O ATOM 729 CB PRO A 48 3.014 -13.930 -3.959 1.00 0.00 C ATOM 730 CG PRO A 48 3.788 -13.717 -5.217 1.00 0.00 C ATOM 731 CD PRO A 48 3.020 -12.701 -6.027 1.00 0.00 C ATOM 0 HA PRO A 48 1.054 -14.630 -4.687 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.315 -13.226 -3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.173 -14.932 -3.559 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.794 -13.358 -4.998 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.896 -14.651 -5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.467 -11.710 -5.952 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.003 -12.964 -7.085 1.00 0.00 H new ATOM 739 N GLU A 49 -0.135 -14.068 -2.668 1.00 0.00 N ATOM 740 CA GLU A 49 -1.001 -13.697 -1.554 1.00 0.00 C ATOM 741 C GLU A 49 -0.249 -13.737 -0.227 1.00 0.00 C ATOM 742 O GLU A 49 -0.664 -14.420 0.710 1.00 0.00 O ATOM 743 CB GLU A 49 -2.209 -14.633 -1.493 1.00 0.00 C ATOM 744 CG GLU A 49 -3.341 -14.111 -0.623 1.00 0.00 C ATOM 745 CD GLU A 49 -4.208 -15.222 -0.067 1.00 0.00 C ATOM 746 OE1 GLU A 49 -4.504 -16.175 -0.817 1.00 0.00 O ATOM 747 OE2 GLU A 49 -4.592 -15.138 1.119 1.00 0.00 O ATOM 0 H GLU A 49 -0.259 -15.025 -2.998 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.341 -12.675 -1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.584 -14.795 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.888 -15.603 -1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.924 -13.533 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.960 -13.430 -1.208 1.00 0.00 H new ATOM 754 N GLN A 50 0.858 -13.006 -0.152 1.00 0.00 N ATOM 755 CA GLN A 50 1.651 -12.948 1.068 1.00 0.00 C ATOM 756 C GLN A 50 1.106 -11.882 2.012 1.00 0.00 C ATOM 757 O GLN A 50 0.994 -12.103 3.218 1.00 0.00 O ATOM 758 CB GLN A 50 3.116 -12.657 0.735 1.00 0.00 C ATOM 759 CG GLN A 50 3.659 -13.507 -0.402 1.00 0.00 C ATOM 760 CD GLN A 50 4.849 -14.344 0.011 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.903 -14.867 1.124 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.815 -14.474 -0.889 1.00 0.00 N ATOM 0 H GLN A 50 1.225 -12.446 -0.922 1.00 0.00 H new ATOM 0 HA GLN A 50 1.588 -13.916 1.565 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.219 -11.604 0.472 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.723 -12.824 1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 50 2.869 -14.162 -0.769 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.946 -12.859 -1.230 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.728 -14.023 -1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.645 -15.025 -0.670 1.00 0.00 H new ATOM 771 N TYR A 51 0.763 -10.726 1.452 1.00 0.00 N ATOM 772 CA TYR A 51 0.227 -9.623 2.240 1.00 0.00 C ATOM 773 C TYR A 51 -0.900 -8.915 1.494 1.00 0.00 C ATOM 774 O TYR A 51 -1.110 -7.713 1.664 1.00 0.00 O ATOM 775 CB TYR A 51 1.338 -8.626 2.576 1.00 0.00 C ATOM 776 CG TYR A 51 2.669 -9.280 2.874 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.922 -9.849 4.116 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.670 -9.330 1.913 1.00 0.00 C ATOM 779 CE1 TYR A 51 4.137 -10.448 4.393 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.888 -9.928 2.182 1.00 0.00 C ATOM 781 CZ TYR A 51 5.115 -10.486 3.423 1.00 0.00 C ATOM 782 OH TYR A 51 6.325 -11.082 3.694 1.00 0.00 O ATOM 0 H TYR A 51 0.847 -10.529 0.455 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.179 -10.033 3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.460 -7.936 1.741 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.033 -8.032 3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.157 -9.823 4.878 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.495 -8.895 0.940 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.319 -10.884 5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.657 -9.958 1.424 1.00 0.00 H new ATOM 0 HH TYR A 51 6.902 -11.025 2.904 1.00 0.00 H new ATOM 792 N ARG A 52 -1.624 -9.663 0.665 1.00 0.00 N ATOM 793 CA ARG A 52 -2.730 -9.104 -0.102 1.00 0.00 C ATOM 794 C ARG A 52 -3.680 -8.328 0.804 1.00 0.00 C ATOM 795 O ARG A 52 -3.899 -7.133 0.612 1.00 0.00 O ATOM 796 CB ARG A 52 -3.490 -10.224 -0.814 1.00 0.00 C ATOM 797 CG ARG A 52 -3.816 -9.920 -2.267 1.00 0.00 C ATOM 798 CD ARG A 52 -4.497 -11.102 -2.935 1.00 0.00 C ATOM 799 NE ARG A 52 -3.623 -11.767 -3.897 1.00 0.00 N ATOM 800 CZ ARG A 52 -3.995 -12.814 -4.626 1.00 0.00 C ATOM 801 NH1 ARG A 52 -5.219 -13.310 -4.502 1.00 0.00 N ATOM 802 NH2 ARG A 52 -3.144 -13.366 -5.480 1.00 0.00 N ATOM 0 H ARG A 52 -1.463 -10.658 0.508 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.321 -8.417 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.898 -11.138 -0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.418 -10.419 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.464 -9.045 -2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.900 -9.673 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.809 -11.818 -2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.400 -10.761 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.676 -11.409 -4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.876 -12.888 -3.846 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.503 -14.114 -5.062 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.202 -12.987 -5.578 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.431 -14.170 -6.039 1.00 0.00 H new ATOM 816 N MET A 53 -4.238 -9.017 1.793 1.00 0.00 N ATOM 817 CA MET A 53 -5.163 -8.393 2.731 1.00 0.00 C ATOM 818 C MET A 53 -4.493 -7.237 3.465 1.00 0.00 C ATOM 819 O MET A 53 -5.079 -6.166 3.621 1.00 0.00 O ATOM 820 CB MET A 53 -5.674 -9.424 3.741 1.00 0.00 C ATOM 821 CG MET A 53 -4.585 -9.985 4.640 1.00 0.00 C ATOM 822 SD MET A 53 -5.013 -11.594 5.329 1.00 0.00 S ATOM 823 CE MET A 53 -5.589 -11.122 6.958 1.00 0.00 C ATOM 0 H MET A 53 -4.066 -10.007 1.966 1.00 0.00 H new ATOM 0 HA MET A 53 -6.007 -8.002 2.163 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.444 -8.963 4.360 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.148 -10.245 3.202 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.659 -10.072 4.071 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.395 -9.285 5.453 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.891 -12.012 7.509 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.786 -10.617 7.496 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.441 -10.449 6.862 1.00 0.00 H new ATOM 833 N THR A 54 -3.261 -7.460 3.918 1.00 0.00 N ATOM 834 CA THR A 54 -2.512 -6.429 4.625 1.00 0.00 C ATOM 835 C THR A 54 -2.497 -5.135 3.820 1.00 0.00 C ATOM 836 O THR A 54 -2.806 -4.063 4.341 1.00 0.00 O ATOM 837 CB THR A 54 -1.077 -6.894 4.888 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.063 -7.994 5.780 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.191 -5.814 5.476 1.00 0.00 C ATOM 0 H THR A 54 -2.763 -8.343 3.807 1.00 0.00 H new ATOM 0 HA THR A 54 -3.004 -6.245 5.580 1.00 0.00 H new ATOM 0 HB THR A 54 -0.681 -7.171 3.911 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.138 -8.278 5.935 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.811 -6.213 5.637 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.140 -4.971 4.788 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.606 -5.481 6.427 1.00 0.00 H new ATOM 847 N ILE A 55 -2.139 -5.247 2.547 1.00 0.00 N ATOM 848 CA ILE A 55 -2.090 -4.090 1.665 1.00 0.00 C ATOM 849 C ILE A 55 -3.461 -3.428 1.565 1.00 0.00 C ATOM 850 O ILE A 55 -3.581 -2.207 1.675 1.00 0.00 O ATOM 851 CB ILE A 55 -1.604 -4.478 0.257 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.215 -5.114 0.332 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.583 -3.260 -0.656 1.00 0.00 C ATOM 854 CD1 ILE A 55 0.044 -6.129 -0.760 1.00 0.00 C ATOM 0 H ILE A 55 -1.878 -6.128 2.103 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.380 -3.384 2.096 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.299 -5.207 -0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.539 -4.329 0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.097 -5.597 1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.237 -3.554 -1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.588 -2.844 -0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.909 -2.508 -0.244 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.047 -6.539 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -0.687 -6.934 -0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.041 -5.646 -1.733 1.00 0.00 H new ATOM 866 N TRP A 56 -4.493 -4.242 1.370 1.00 0.00 N ATOM 867 CA TRP A 56 -5.856 -3.740 1.274 1.00 0.00 C ATOM 868 C TRP A 56 -6.232 -2.962 2.536 1.00 0.00 C ATOM 869 O TRP A 56 -6.526 -1.768 2.474 1.00 0.00 O ATOM 870 CB TRP A 56 -6.821 -4.908 1.045 1.00 0.00 C ATOM 871 CG TRP A 56 -8.264 -4.570 1.271 1.00 0.00 C ATOM 872 CD1 TRP A 56 -8.946 -3.492 0.785 1.00 0.00 C ATOM 873 CD2 TRP A 56 -9.198 -5.319 2.052 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.251 -3.530 1.215 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.428 -4.640 1.991 1.00 0.00 C ATOM 876 CE3 TRP A 56 -9.115 -6.498 2.792 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.564 -5.097 2.643 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -10.245 -6.956 3.443 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.458 -6.255 3.365 1.00 0.00 C ATOM 0 H TRP A 56 -4.410 -5.254 1.275 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.925 -3.057 0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.700 -5.269 0.024 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.544 -5.728 1.708 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.523 -2.723 0.156 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.970 -2.842 0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.185 -7.043 2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.498 -4.559 2.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -10.194 -7.867 4.020 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.325 -6.636 3.885 1.00 0.00 H new ATOM 890 N ARG A 57 -6.220 -3.645 3.677 1.00 0.00 N ATOM 891 CA ARG A 57 -6.560 -3.009 4.945 1.00 0.00 C ATOM 892 C ARG A 57 -5.744 -1.737 5.146 1.00 0.00 C ATOM 893 O ARG A 57 -6.211 -0.777 5.760 1.00 0.00 O ATOM 894 CB ARG A 57 -6.334 -3.974 6.112 1.00 0.00 C ATOM 895 CG ARG A 57 -4.873 -4.320 6.351 1.00 0.00 C ATOM 896 CD ARG A 57 -4.594 -4.566 7.825 1.00 0.00 C ATOM 897 NE ARG A 57 -4.660 -3.335 8.608 1.00 0.00 N ATOM 898 CZ ARG A 57 -3.661 -2.462 8.694 1.00 0.00 C ATOM 899 NH1 ARG A 57 -2.524 -2.685 8.048 1.00 0.00 N ATOM 900 NH2 ARG A 57 -3.797 -1.366 9.427 1.00 0.00 N ATOM 0 H ARG A 57 -5.980 -4.634 3.749 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.616 -2.742 4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.746 -3.534 7.020 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.889 -4.893 5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.609 -5.208 5.776 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.242 -3.508 5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.316 -5.283 8.216 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -3.607 -5.014 7.937 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.521 -3.134 9.117 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.415 -3.528 7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.759 -2.014 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -4.669 -1.191 9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -3.029 -0.697 9.492 1.00 0.00 H new ATOM 914 N GLY A 58 -4.527 -1.727 4.608 1.00 0.00 N ATOM 915 CA GLY A 58 -3.681 -0.555 4.713 1.00 0.00 C ATOM 916 C GLY A 58 -4.137 0.550 3.784 1.00 0.00 C ATOM 917 O GLY A 58 -4.078 1.729 4.131 1.00 0.00 O ATOM 0 H GLY A 58 -4.114 -2.510 4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.688 -0.192 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.652 -0.827 4.478 1.00 0.00 H new ATOM 921 N LEU A 59 -4.610 0.161 2.603 1.00 0.00 N ATOM 922 CA LEU A 59 -5.109 1.117 1.627 1.00 0.00 C ATOM 923 C LEU A 59 -6.387 1.772 2.136 1.00 0.00 C ATOM 924 O LEU A 59 -6.573 2.981 2.006 1.00 0.00 O ATOM 925 CB LEU A 59 -5.374 0.421 0.291 1.00 0.00 C ATOM 926 CG LEU A 59 -4.771 1.116 -0.929 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.268 1.274 -0.765 1.00 0.00 C ATOM 928 CD2 LEU A 59 -5.093 0.341 -2.197 1.00 0.00 C ATOM 0 H LEU A 59 -4.657 -0.812 2.301 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.353 1.888 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.981 -0.594 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.452 0.339 0.148 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.212 2.109 -1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.856 1.771 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.060 1.873 0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.809 0.292 -0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.656 0.850 -3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.680 -0.665 -2.123 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.174 0.281 -2.322 1.00 0.00 H new ATOM 940 N GLN A 60 -7.258 0.963 2.729 1.00 0.00 N ATOM 941 CA GLN A 60 -8.506 1.464 3.288 1.00 0.00 C ATOM 942 C GLN A 60 -8.222 2.479 4.388 1.00 0.00 C ATOM 943 O GLN A 60 -9.022 3.380 4.639 1.00 0.00 O ATOM 944 CB GLN A 60 -9.338 0.308 3.843 1.00 0.00 C ATOM 945 CG GLN A 60 -9.921 -0.592 2.766 1.00 0.00 C ATOM 946 CD GLN A 60 -10.925 -1.580 3.321 1.00 0.00 C ATOM 947 OE1 GLN A 60 -12.135 -1.378 3.218 1.00 0.00 O ATOM 948 NE2 GLN A 60 -10.425 -2.651 3.925 1.00 0.00 N ATOM 0 H GLN A 60 -7.122 -0.042 2.834 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.070 1.955 2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.715 -0.291 4.508 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -10.151 0.713 4.446 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.402 0.022 2.005 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -9.114 -1.135 2.274 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -9.415 -2.777 3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -11.051 -3.348 4.328 1.00 0.00 H new ATOM 957 N ASP A 61 -7.068 2.330 5.034 1.00 0.00 N ATOM 958 CA ASP A 61 -6.663 3.245 6.091 1.00 0.00 C ATOM 959 C ASP A 61 -6.618 4.675 5.564 1.00 0.00 C ATOM 960 O ASP A 61 -7.032 5.613 6.246 1.00 0.00 O ATOM 961 CB ASP A 61 -5.290 2.847 6.639 1.00 0.00 C ATOM 962 CG ASP A 61 -5.135 3.181 8.110 1.00 0.00 C ATOM 963 OD1 ASP A 61 -5.842 4.093 8.589 1.00 0.00 O ATOM 964 OD2 ASP A 61 -4.307 2.532 8.781 1.00 0.00 O ATOM 0 H ASP A 61 -6.399 1.584 4.842 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.395 3.189 6.897 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.141 1.777 6.495 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.513 3.357 6.070 1.00 0.00 H new