USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 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 30 TYR OH : rot 15:sc=-0.00331 USER MOD Set 1.2: A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 29 HIS : no HD1:sc= -1.08 K(o=-1.6,f=-4.9!) USER MOD Set 2.2: A 46 SER OG : rot 180:sc= -0.479 USER MOD Set 3.1: A 15 HIS : no HD1:sc= -0.127 X(o=-0.076,f=-0.0095) USER MOD Set 3.2: A 33 LYS NZ :NH3+ -162:sc= 0.05 (180deg=0) USER MOD Single : A 12 MET CE :methyl 173:sc= -0.083 (180deg=-0.203) USER MOD Single : A 13 MET CE :methyl -117:sc= -1.43 (180deg=-5.17!) USER MOD Single : A 19 ASN : amide:sc= -5.2! C(o=-5.2!,f=-1.2!) USER MOD Single : A 20 HIS : no HD1:sc= -0.0276 X(o=-0.028,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= -0.0424 (180deg=-0.293) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.6) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 TYR OH : rot 138:sc= 1.02 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.0416 X(o=-0.042,f=-0.46) USER MOD Single : A 64 HIS : no HD1:sc= -0.0028 X(o=-0.0028,f=0) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 -0.247 -7.812 -8.631 1.00 0.00 N ATOM 142 CA MET A 12 0.295 -6.759 -7.781 1.00 0.00 C ATOM 143 C MET A 12 0.205 -7.148 -6.309 1.00 0.00 C ATOM 144 O MET A 12 -0.863 -7.508 -5.817 1.00 0.00 O ATOM 145 CB MET A 12 -0.453 -5.445 -8.020 1.00 0.00 C ATOM 146 CG MET A 12 0.110 -4.626 -9.170 1.00 0.00 C ATOM 147 SD MET A 12 1.858 -4.240 -8.958 1.00 0.00 S ATOM 148 CE MET A 12 1.878 -2.505 -9.399 1.00 0.00 C ATOM 0 HA MET A 12 1.345 -6.623 -8.039 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.502 -5.665 -8.220 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.421 -4.847 -7.109 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.026 -5.174 -10.102 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.455 -3.698 -9.260 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.866 -2.090 -9.198 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.647 -2.396 -10.459 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.133 -1.971 -8.809 1.00 0.00 H new ATOM 158 N MET A 13 1.334 -7.073 -5.612 1.00 0.00 N ATOM 159 CA MET A 13 1.382 -7.417 -4.195 1.00 0.00 C ATOM 160 C MET A 13 2.019 -6.293 -3.384 1.00 0.00 C ATOM 161 O MET A 13 2.596 -5.361 -3.944 1.00 0.00 O ATOM 162 CB MET A 13 2.163 -8.716 -3.990 1.00 0.00 C ATOM 163 CG MET A 13 1.852 -9.782 -5.028 1.00 0.00 C ATOM 164 SD MET A 13 3.251 -10.876 -5.340 1.00 0.00 S ATOM 165 CE MET A 13 4.422 -9.731 -6.064 1.00 0.00 C ATOM 0 H MET A 13 2.228 -6.777 -6.005 1.00 0.00 H new ATOM 0 HA MET A 13 0.359 -7.558 -3.846 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.230 -8.496 -4.015 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.942 -9.111 -2.998 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.001 -10.374 -4.692 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.557 -9.301 -5.960 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.638 -10.031 -7.089 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.998 -8.727 -6.061 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.344 -9.737 -5.483 1.00 0.00 H new ATOM 175 N ILE A 14 1.910 -6.389 -2.063 1.00 0.00 N ATOM 176 CA ILE A 14 2.477 -5.380 -1.176 1.00 0.00 C ATOM 177 C ILE A 14 3.588 -5.969 -0.313 1.00 0.00 C ATOM 178 O ILE A 14 3.333 -6.777 0.580 1.00 0.00 O ATOM 179 CB ILE A 14 1.401 -4.768 -0.260 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.332 -4.060 -1.095 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.035 -3.801 0.729 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.753 -3.412 -0.263 1.00 0.00 C ATOM 0 H ILE A 14 1.435 -7.154 -1.584 1.00 0.00 H new ATOM 0 HA ILE A 14 2.890 -4.597 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 14 0.924 -5.571 0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.809 -3.299 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.124 -4.781 -1.774 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.262 -3.377 1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.763 -4.333 1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.535 -3.000 0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.476 -2.929 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.257 -4.172 0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.309 -2.667 0.397 1.00 0.00 H new ATOM 194 N HIS A 15 4.822 -5.556 -0.585 1.00 0.00 N ATOM 195 CA HIS A 15 5.973 -6.041 0.168 1.00 0.00 C ATOM 196 C HIS A 15 5.882 -5.619 1.632 1.00 0.00 C ATOM 197 O HIS A 15 5.890 -6.460 2.531 1.00 0.00 O ATOM 198 CB HIS A 15 7.270 -5.513 -0.446 1.00 0.00 C ATOM 199 CG HIS A 15 8.481 -6.306 -0.062 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.383 -6.797 -0.982 1.00 0.00 N ATOM 201 CD2 HIS A 15 8.938 -6.692 1.153 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.341 -7.451 -0.351 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.095 -7.402 0.946 1.00 0.00 N ATOM 0 H HIS A 15 5.050 -4.887 -1.321 1.00 0.00 H new ATOM 0 HA HIS A 15 5.974 -7.130 0.121 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.175 -5.514 -1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.412 -4.477 -0.139 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.478 -6.481 2.107 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.183 -7.942 -0.816 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.671 -7.823 1.675 1.00 0.00 H new ATOM 212 N ARG A 16 5.795 -4.313 1.862 1.00 0.00 N ATOM 213 CA ARG A 16 5.704 -3.781 3.216 1.00 0.00 C ATOM 214 C ARG A 16 5.484 -2.271 3.193 1.00 0.00 C ATOM 215 O ARG A 16 6.016 -1.570 2.332 1.00 0.00 O ATOM 216 CB ARG A 16 6.974 -4.109 4.003 1.00 0.00 C ATOM 217 CG ARG A 16 8.234 -3.503 3.406 1.00 0.00 C ATOM 218 CD ARG A 16 9.436 -3.711 4.314 1.00 0.00 C ATOM 219 NE ARG A 16 9.951 -5.076 4.237 1.00 0.00 N ATOM 220 CZ ARG A 16 9.461 -6.087 4.945 1.00 0.00 C ATOM 221 NH1 ARG A 16 8.449 -5.888 5.779 1.00 0.00 N ATOM 222 NH2 ARG A 16 9.983 -7.301 4.820 1.00 0.00 N ATOM 0 H ARG A 16 5.786 -3.604 1.129 1.00 0.00 H new ATOM 0 HA ARG A 16 4.850 -4.249 3.706 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.859 -3.752 5.027 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.090 -5.192 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.430 -3.953 2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.083 -2.436 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.224 -3.010 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.156 -3.487 5.343 1.00 0.00 H new ATOM 0 HE ARG A 16 10.729 -5.263 3.605 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.045 -4.957 5.878 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.075 -6.666 6.322 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.761 -7.458 4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.606 -8.077 5.364 1.00 0.00 H new ATOM 236 N ILE A 17 4.696 -1.779 4.143 1.00 0.00 N ATOM 237 CA ILE A 17 4.406 -0.353 4.231 1.00 0.00 C ATOM 238 C ILE A 17 5.664 0.444 4.561 1.00 0.00 C ATOM 239 O ILE A 17 6.096 0.496 5.713 1.00 0.00 O ATOM 240 CB ILE A 17 3.334 -0.062 5.297 1.00 0.00 C ATOM 241 CG1 ILE A 17 1.984 -0.640 4.866 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.221 1.436 5.540 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.022 -0.850 6.014 1.00 0.00 C ATOM 0 H ILE A 17 4.247 -2.346 4.862 1.00 0.00 H new ATOM 0 HA ILE A 17 4.029 -0.046 3.255 1.00 0.00 H new ATOM 0 HB ILE A 17 3.632 -0.541 6.230 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.527 0.030 4.138 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.150 -1.593 4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.459 1.625 6.296 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.180 1.822 5.886 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.943 1.935 4.612 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.087 -1.262 5.634 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.459 -1.544 6.732 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.826 0.104 6.504 1.00 0.00 H new ATOM 255 N LEU A 18 6.247 1.067 3.542 1.00 0.00 N ATOM 256 CA LEU A 18 7.455 1.864 3.722 1.00 0.00 C ATOM 257 C LEU A 18 7.204 3.022 4.683 1.00 0.00 C ATOM 258 O LEU A 18 8.007 3.285 5.577 1.00 0.00 O ATOM 259 CB LEU A 18 7.942 2.400 2.375 1.00 0.00 C ATOM 260 CG LEU A 18 8.052 1.376 1.245 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.721 1.994 0.027 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.819 0.148 1.712 1.00 0.00 C ATOM 0 H LEU A 18 5.902 1.035 2.583 1.00 0.00 H new ATOM 0 HA LEU A 18 8.225 1.221 4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.265 3.192 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.921 2.857 2.521 1.00 0.00 H new ATOM 0 HG LEU A 18 7.046 1.066 0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.790 1.250 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.131 2.842 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.722 2.333 0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.888 -0.570 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.822 0.442 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.298 -0.308 2.554 1.00 0.00 H new ATOM 274 N ASN A 19 6.083 3.710 4.492 1.00 0.00 N ATOM 275 CA ASN A 19 5.725 4.840 5.343 1.00 0.00 C ATOM 276 C ASN A 19 4.302 5.307 5.056 1.00 0.00 C ATOM 277 O ASN A 19 3.606 4.736 4.215 1.00 0.00 O ATOM 278 CB ASN A 19 6.706 5.995 5.131 1.00 0.00 C ATOM 279 CG ASN A 19 6.711 6.969 6.294 1.00 0.00 C ATOM 280 OD1 ASN A 19 7.455 6.795 7.260 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.880 8.000 6.205 1.00 0.00 N ATOM 0 H ASN A 19 5.407 3.505 3.756 1.00 0.00 H new ATOM 0 HA ASN A 19 5.778 4.513 6.381 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.710 5.595 4.991 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.445 6.527 4.216 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.840 8.689 6.956 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.282 8.104 5.385 1.00 0.00 H new ATOM 288 N HIS A 20 3.874 6.350 5.761 1.00 0.00 N ATOM 289 CA HIS A 20 2.533 6.896 5.581 1.00 0.00 C ATOM 290 C HIS A 20 2.567 8.421 5.550 1.00 0.00 C ATOM 291 O HIS A 20 3.488 9.042 6.081 1.00 0.00 O ATOM 292 CB HIS A 20 1.611 6.417 6.703 1.00 0.00 C ATOM 293 CG HIS A 20 1.643 7.290 7.919 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.583 7.153 8.919 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.846 8.318 8.293 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.361 8.058 9.856 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.313 8.778 9.500 1.00 0.00 N ATOM 0 H HIS A 20 4.436 6.834 6.462 1.00 0.00 H new ATOM 0 HA HIS A 20 2.147 6.540 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.589 6.370 6.327 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.894 5.403 6.986 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.000 8.705 7.744 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.939 8.187 10.759 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.915 9.550 10.034 1.00 0.00 H new ATOM 306 N SER A 21 1.557 9.018 4.925 1.00 0.00 N ATOM 307 CA SER A 21 1.474 10.470 4.821 1.00 0.00 C ATOM 308 C SER A 21 0.042 10.913 4.538 1.00 0.00 C ATOM 309 O SER A 21 -0.692 10.251 3.804 1.00 0.00 O ATOM 310 CB SER A 21 2.404 10.977 3.717 1.00 0.00 C ATOM 311 OG SER A 21 2.026 12.274 3.287 1.00 0.00 O ATOM 0 H SER A 21 0.785 8.519 4.483 1.00 0.00 H new ATOM 0 HA SER A 21 1.786 10.897 5.774 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.431 10.997 4.083 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.380 10.289 2.872 1.00 0.00 H new ATOM 0 HG SER A 21 2.637 12.576 2.583 1.00 0.00 H new ATOM 317 N VAL A 22 -0.350 12.039 5.127 1.00 0.00 N ATOM 318 CA VAL A 22 -1.694 12.573 4.939 1.00 0.00 C ATOM 319 C VAL A 22 -1.657 13.906 4.202 1.00 0.00 C ATOM 320 O VAL A 22 -1.154 14.902 4.723 1.00 0.00 O ATOM 321 CB VAL A 22 -2.416 12.763 6.286 1.00 0.00 C ATOM 322 CG1 VAL A 22 -3.808 13.335 6.070 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.483 11.446 7.044 1.00 0.00 C ATOM 0 H VAL A 22 0.244 12.599 5.738 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.243 11.846 4.341 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.847 13.473 6.886 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.303 13.462 7.033 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.731 14.301 5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.390 12.652 5.451 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.996 11.598 7.993 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.028 10.712 6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.473 11.083 7.232 1.00 0.00 H new ATOM 333 N ASP A 23 -2.193 13.919 2.986 1.00 0.00 N ATOM 334 CA ASP A 23 -2.224 15.132 2.177 1.00 0.00 C ATOM 335 C ASP A 23 -3.226 16.135 2.739 1.00 0.00 C ATOM 336 O ASP A 23 -3.997 15.819 3.645 1.00 0.00 O ATOM 337 CB ASP A 23 -2.579 14.795 0.728 1.00 0.00 C ATOM 338 CG ASP A 23 -3.975 14.220 0.593 1.00 0.00 C ATOM 339 OD1 ASP A 23 -4.478 13.645 1.581 1.00 0.00 O ATOM 340 OD2 ASP A 23 -4.565 14.343 -0.501 1.00 0.00 O ATOM 0 H ASP A 23 -2.612 13.103 2.539 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.232 15.583 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.500 15.695 0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.855 14.080 0.336 1.00 0.00 H new ATOM 345 N LYS A 24 -3.210 17.348 2.195 1.00 0.00 N ATOM 346 CA LYS A 24 -4.116 18.399 2.641 1.00 0.00 C ATOM 347 C LYS A 24 -5.563 17.917 2.615 1.00 0.00 C ATOM 348 O LYS A 24 -6.350 18.234 3.507 1.00 0.00 O ATOM 349 CB LYS A 24 -3.965 19.640 1.758 1.00 0.00 C ATOM 350 CG LYS A 24 -5.025 20.698 2.010 1.00 0.00 C ATOM 351 CD LYS A 24 -4.827 21.376 3.355 1.00 0.00 C ATOM 352 CE LYS A 24 -3.797 22.493 3.271 1.00 0.00 C ATOM 353 NZ LYS A 24 -4.295 23.648 2.474 1.00 0.00 N ATOM 0 H LYS A 24 -2.579 17.627 1.444 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.856 18.657 3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.980 20.077 1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.006 19.338 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.991 21.445 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.013 20.240 1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.777 21.781 3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.507 20.639 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.542 22.828 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.881 22.109 2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.753 24.500 2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.178 23.446 1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.302 23.805 2.682 1.00 0.00 H new ATOM 367 N LYS A 25 -5.907 17.147 1.588 1.00 0.00 N ATOM 368 CA LYS A 25 -7.258 16.618 1.446 1.00 0.00 C ATOM 369 C LYS A 25 -7.689 15.880 2.709 1.00 0.00 C ATOM 370 O LYS A 25 -8.872 15.835 3.042 1.00 0.00 O ATOM 371 CB LYS A 25 -7.337 15.678 0.241 1.00 0.00 C ATOM 372 CG LYS A 25 -7.100 16.373 -1.089 1.00 0.00 C ATOM 373 CD LYS A 25 -8.397 16.893 -1.685 1.00 0.00 C ATOM 374 CE LYS A 25 -9.069 15.844 -2.558 1.00 0.00 C ATOM 375 NZ LYS A 25 -8.620 15.931 -3.975 1.00 0.00 N ATOM 0 H LYS A 25 -5.268 16.875 0.841 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.935 17.458 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.601 14.883 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.318 15.204 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.405 17.201 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.631 15.678 -1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.074 17.189 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.195 17.785 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.848 14.851 -2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.151 15.971 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.101 15.200 -4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.854 16.870 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.592 15.784 -4.023 1.00 0.00 H new ATOM 389 N GLY A 26 -6.718 15.301 3.411 1.00 0.00 N ATOM 390 CA GLY A 26 -7.017 14.574 4.631 1.00 0.00 C ATOM 391 C GLY A 26 -6.942 13.071 4.443 1.00 0.00 C ATOM 392 O GLY A 26 -6.758 12.326 5.406 1.00 0.00 O ATOM 0 H GLY A 26 -5.731 15.323 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.317 14.875 5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.015 14.845 4.976 1.00 0.00 H new ATOM 396 N HIS A 27 -7.087 12.624 3.199 1.00 0.00 N ATOM 397 CA HIS A 27 -7.036 11.200 2.888 1.00 0.00 C ATOM 398 C HIS A 27 -5.669 10.617 3.235 1.00 0.00 C ATOM 399 O HIS A 27 -4.652 11.011 2.664 1.00 0.00 O ATOM 400 CB HIS A 27 -7.341 10.968 1.408 1.00 0.00 C ATOM 401 CG HIS A 27 -8.805 10.951 1.094 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.438 9.871 0.516 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.763 11.889 1.284 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.721 10.147 0.361 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.944 11.365 0.820 1.00 0.00 N ATOM 0 H HIS A 27 -7.241 13.227 2.391 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.791 10.695 3.490 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.861 11.750 0.820 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.900 10.020 1.099 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.624 12.867 1.720 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.461 9.488 -0.068 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.847 11.839 0.828 1.00 0.00 H new ATOM 414 N VAL A 28 -5.653 9.677 4.175 1.00 0.00 N ATOM 415 CA VAL A 28 -4.411 9.040 4.598 1.00 0.00 C ATOM 416 C VAL A 28 -3.830 8.176 3.484 1.00 0.00 C ATOM 417 O VAL A 28 -4.535 7.366 2.880 1.00 0.00 O ATOM 418 CB VAL A 28 -4.626 8.169 5.850 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.384 7.341 6.143 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.994 9.036 7.045 1.00 0.00 C ATOM 0 H VAL A 28 -6.486 9.340 4.658 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.710 9.839 4.837 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.453 7.485 5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.554 6.732 7.031 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.170 6.692 5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.537 8.005 6.315 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.142 8.404 7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.190 9.745 7.241 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.914 9.580 6.830 1.00 0.00 H new ATOM 430 N HIS A 29 -2.540 8.353 3.217 1.00 0.00 N ATOM 431 CA HIS A 29 -1.863 7.588 2.176 1.00 0.00 C ATOM 432 C HIS A 29 -0.796 6.678 2.778 1.00 0.00 C ATOM 433 O HIS A 29 -0.243 6.970 3.839 1.00 0.00 O ATOM 434 CB HIS A 29 -1.228 8.531 1.153 1.00 0.00 C ATOM 435 CG HIS A 29 -2.224 9.368 0.412 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.585 9.277 0.616 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.050 10.319 -0.536 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.205 10.134 -0.176 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.296 10.778 -0.885 1.00 0.00 N ATOM 0 H HIS A 29 -1.943 9.019 3.707 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.605 6.966 1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.523 9.187 1.664 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.655 7.943 0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.107 10.654 -0.942 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.273 10.282 -0.234 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.488 11.500 -1.580 1.00 0.00 H new ATOM 448 N TYR A 30 -0.513 5.575 2.094 1.00 0.00 N ATOM 449 CA TYR A 30 0.485 4.621 2.562 1.00 0.00 C ATOM 450 C TYR A 30 1.450 4.247 1.441 1.00 0.00 C ATOM 451 O TYR A 30 1.040 3.740 0.396 1.00 0.00 O ATOM 452 CB TYR A 30 -0.196 3.363 3.104 1.00 0.00 C ATOM 453 CG TYR A 30 -1.067 3.620 4.314 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.538 3.569 5.598 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.418 3.911 4.173 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.330 3.802 6.706 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.216 4.147 5.275 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.668 4.091 6.539 1.00 0.00 C ATOM 459 OH TYR A 30 -3.461 4.324 7.640 1.00 0.00 O ATOM 0 H TYR A 30 -0.961 5.320 1.214 1.00 0.00 H new ATOM 0 HA TYR A 30 1.053 5.093 3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.805 2.921 2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.568 2.630 3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.510 3.343 5.732 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.852 3.953 3.185 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.904 3.758 7.697 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.264 4.374 5.147 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.894 4.476 8.425 1.00 0.00 H new ATOM 469 N LEU A 31 2.734 4.501 1.666 1.00 0.00 N ATOM 470 CA LEU A 31 3.760 4.191 0.676 1.00 0.00 C ATOM 471 C LEU A 31 3.863 2.686 0.452 1.00 0.00 C ATOM 472 O LEU A 31 4.552 1.984 1.193 1.00 0.00 O ATOM 473 CB LEU A 31 5.113 4.745 1.124 1.00 0.00 C ATOM 474 CG LEU A 31 6.260 4.610 0.122 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.751 4.794 -1.299 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.360 5.614 0.431 1.00 0.00 C ATOM 0 H LEU A 31 3.090 4.921 2.525 1.00 0.00 H new ATOM 0 HA LEU A 31 3.476 4.661 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.989 5.801 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.402 4.241 2.046 1.00 0.00 H new ATOM 0 HG LEU A 31 6.677 3.607 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.581 4.695 -1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.000 4.035 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.307 5.784 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.168 5.503 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.957 6.625 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.745 5.435 1.435 1.00 0.00 H new ATOM 488 N ILE A 32 3.177 2.197 -0.575 1.00 0.00 N ATOM 489 CA ILE A 32 3.195 0.776 -0.899 1.00 0.00 C ATOM 490 C ILE A 32 4.376 0.432 -1.799 1.00 0.00 C ATOM 491 O ILE A 32 4.550 1.020 -2.867 1.00 0.00 O ATOM 492 CB ILE A 32 1.891 0.340 -1.593 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.697 0.546 -0.659 1.00 0.00 C ATOM 494 CG2 ILE A 32 1.984 -1.114 -2.030 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.638 0.268 -1.314 1.00 0.00 C ATOM 0 H ILE A 32 2.601 2.764 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 32 3.292 0.239 0.045 1.00 0.00 H new ATOM 0 HB ILE A 32 1.745 0.957 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.809 -0.104 0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.706 1.572 -0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.055 -1.407 -2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.814 -1.232 -2.727 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.150 -1.746 -1.158 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.439 0.434 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.772 0.936 -2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.667 -0.767 -1.656 1.00 0.00 H new ATOM 507 N LYS A 33 5.186 -0.527 -1.363 1.00 0.00 N ATOM 508 CA LYS A 33 6.350 -0.954 -2.130 1.00 0.00 C ATOM 509 C LYS A 33 6.036 -2.203 -2.946 1.00 0.00 C ATOM 510 O LYS A 33 6.165 -3.325 -2.455 1.00 0.00 O ATOM 511 CB LYS A 33 7.531 -1.226 -1.195 1.00 0.00 C ATOM 512 CG LYS A 33 8.714 -1.884 -1.884 1.00 0.00 C ATOM 513 CD LYS A 33 9.605 -2.610 -0.890 1.00 0.00 C ATOM 514 CE LYS A 33 10.998 -2.841 -1.456 1.00 0.00 C ATOM 515 NZ LYS A 33 11.055 -4.063 -2.305 1.00 0.00 N ATOM 0 H LYS A 33 5.057 -1.024 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 33 6.616 -0.150 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.857 -0.285 -0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.197 -1.864 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.354 -2.589 -2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.296 -1.128 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.676 -2.028 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.154 -3.567 -0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.299 -1.975 -2.045 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.712 -2.933 -0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.045 -4.360 -2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.515 -4.827 -1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.645 -3.857 -3.238 1.00 0.00 H new ATOM 529 N TRP A 34 5.626 -2.002 -4.193 1.00 0.00 N ATOM 530 CA TRP A 34 5.295 -3.113 -5.078 1.00 0.00 C ATOM 531 C TRP A 34 6.382 -4.181 -5.039 1.00 0.00 C ATOM 532 O TRP A 34 7.453 -4.011 -5.622 1.00 0.00 O ATOM 533 CB TRP A 34 5.105 -2.612 -6.510 1.00 0.00 C ATOM 534 CG TRP A 34 4.058 -1.547 -6.633 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.223 -0.290 -7.142 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.685 -1.645 -6.238 1.00 0.00 C ATOM 537 NE1 TRP A 34 3.036 0.399 -7.087 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.076 -0.410 -6.537 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.910 -2.656 -5.663 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.731 -0.162 -6.279 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.575 -2.407 -5.406 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.004 -1.169 -5.715 1.00 0.00 C ATOM 0 H TRP A 34 5.515 -1.080 -4.614 1.00 0.00 H new ATOM 0 HA TRP A 34 4.362 -3.557 -4.730 1.00 0.00 H new ATOM 0 HB2 TRP A 34 6.054 -2.223 -6.880 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.834 -3.453 -7.149 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.150 0.104 -7.531 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.892 1.358 -7.404 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.346 -3.615 -5.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.283 0.792 -6.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.033 -3.180 -4.959 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.051 -1.006 -5.504 1.00 0.00 H new ATOM 553 N ARG A 35 6.100 -5.282 -4.350 1.00 0.00 N ATOM 554 CA ARG A 35 7.055 -6.378 -4.236 1.00 0.00 C ATOM 555 C ARG A 35 7.870 -6.524 -5.517 1.00 0.00 C ATOM 556 O ARG A 35 9.101 -6.539 -5.484 1.00 0.00 O ATOM 557 CB ARG A 35 6.326 -7.688 -3.929 1.00 0.00 C ATOM 558 CG ARG A 35 5.688 -7.721 -2.551 1.00 0.00 C ATOM 559 CD ARG A 35 5.231 -9.124 -2.182 1.00 0.00 C ATOM 560 NE ARG A 35 6.314 -9.919 -1.607 1.00 0.00 N ATOM 561 CZ ARG A 35 6.181 -11.190 -1.247 1.00 0.00 C ATOM 562 NH1 ARG A 35 5.019 -11.809 -1.403 1.00 0.00 N ATOM 563 NH2 ARG A 35 7.212 -11.846 -0.731 1.00 0.00 N ATOM 0 H ARG A 35 5.218 -5.439 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 35 7.737 -6.149 -3.417 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.554 -7.849 -4.681 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.031 -8.515 -4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.402 -7.363 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.836 -7.042 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.409 -9.062 -1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.845 -9.625 -3.070 1.00 0.00 H new ATOM 0 HE ARG A 35 7.222 -9.473 -1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.224 -11.309 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.920 -12.786 -1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.108 -11.374 -0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.109 -12.822 -0.455 1.00 0.00 H new ATOM 577 N ASP A 36 7.176 -6.633 -6.644 1.00 0.00 N ATOM 578 CA ASP A 36 7.835 -6.778 -7.937 1.00 0.00 C ATOM 579 C ASP A 36 8.888 -5.691 -8.135 1.00 0.00 C ATOM 580 O ASP A 36 10.053 -5.984 -8.405 1.00 0.00 O ATOM 581 CB ASP A 36 6.806 -6.720 -9.068 1.00 0.00 C ATOM 582 CG ASP A 36 7.391 -7.131 -10.404 1.00 0.00 C ATOM 583 OD1 ASP A 36 8.344 -7.939 -10.413 1.00 0.00 O ATOM 584 OD2 ASP A 36 6.896 -6.646 -11.443 1.00 0.00 O ATOM 0 H ASP A 36 6.157 -6.624 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 36 8.331 -7.748 -7.957 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.967 -7.372 -8.826 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.411 -5.707 -9.144 1.00 0.00 H new ATOM 589 N LEU A 37 8.469 -4.438 -8.001 1.00 0.00 N ATOM 590 CA LEU A 37 9.376 -3.307 -8.166 1.00 0.00 C ATOM 591 C LEU A 37 10.240 -3.116 -6.924 1.00 0.00 C ATOM 592 O LEU A 37 9.860 -3.480 -5.811 1.00 0.00 O ATOM 593 CB LEU A 37 8.583 -2.030 -8.451 1.00 0.00 C ATOM 594 CG LEU A 37 7.790 -2.010 -9.759 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.843 -0.821 -9.790 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.733 -1.975 -10.953 1.00 0.00 C ATOM 0 H LEU A 37 7.508 -4.179 -7.779 1.00 0.00 H new ATOM 0 HA LEU A 37 10.030 -3.518 -9.012 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.889 -1.865 -7.626 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.277 -1.189 -8.457 1.00 0.00 H new ATOM 0 HG LEU A 37 7.197 -2.922 -9.817 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.287 -0.823 -10.728 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.146 -0.889 -8.955 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.416 0.103 -9.710 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.152 -1.961 -11.875 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.353 -1.080 -10.901 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.371 -2.859 -10.939 1.00 0.00 H new ATOM 608 N PRO A 38 11.431 -2.529 -7.116 1.00 0.00 N ATOM 609 CA PRO A 38 12.373 -2.274 -6.022 1.00 0.00 C ATOM 610 C PRO A 38 11.879 -1.186 -5.074 1.00 0.00 C ATOM 611 O PRO A 38 10.746 -0.719 -5.186 1.00 0.00 O ATOM 612 CB PRO A 38 13.642 -1.817 -6.746 1.00 0.00 C ATOM 613 CG PRO A 38 13.159 -1.259 -8.041 1.00 0.00 C ATOM 614 CD PRO A 38 11.949 -2.069 -8.415 1.00 0.00 C ATOM 0 HA PRO A 38 12.517 -3.154 -5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.179 -1.066 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.329 -2.649 -6.905 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.906 -0.203 -7.941 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.929 -1.331 -8.809 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.214 -1.469 -8.951 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.210 -2.906 -9.063 1.00 0.00 H new ATOM 622 N TYR A 39 12.738 -0.785 -4.143 1.00 0.00 N ATOM 623 CA TYR A 39 12.388 0.247 -3.174 1.00 0.00 C ATOM 624 C TYR A 39 12.479 1.635 -3.800 1.00 0.00 C ATOM 625 O TYR A 39 11.763 2.555 -3.405 1.00 0.00 O ATOM 626 CB TYR A 39 13.308 0.164 -1.955 1.00 0.00 C ATOM 627 CG TYR A 39 12.959 1.153 -0.865 1.00 0.00 C ATOM 628 CD1 TYR A 39 11.941 0.885 0.042 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.646 2.354 -0.743 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.618 1.786 1.039 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.331 3.259 0.252 1.00 0.00 C ATOM 632 CZ TYR A 39 12.316 2.971 1.140 1.00 0.00 C ATOM 633 OH TYR A 39 11.998 3.871 2.131 1.00 0.00 O ATOM 0 H TYR A 39 13.681 -1.159 -4.039 1.00 0.00 H new ATOM 0 HA TYR A 39 11.359 0.078 -2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.265 -0.845 -1.546 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.336 0.335 -2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.393 -0.043 -0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.440 2.584 -1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.823 1.563 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 39 13.877 4.187 0.334 1.00 0.00 H new ATOM 0 HH TYR A 39 12.585 4.653 2.063 1.00 0.00 H new ATOM 643 N ASP A 40 13.364 1.777 -4.781 1.00 0.00 N ATOM 644 CA ASP A 40 13.549 3.052 -5.465 1.00 0.00 C ATOM 645 C ASP A 40 12.436 3.290 -6.480 1.00 0.00 C ATOM 646 O ASP A 40 12.346 4.363 -7.076 1.00 0.00 O ATOM 647 CB ASP A 40 14.909 3.088 -6.162 1.00 0.00 C ATOM 648 CG ASP A 40 16.009 2.475 -5.318 1.00 0.00 C ATOM 649 OD1 ASP A 40 16.567 3.190 -4.460 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.313 1.280 -5.517 1.00 0.00 O ATOM 0 H ASP A 40 13.964 1.025 -5.120 1.00 0.00 H new ATOM 0 HA ASP A 40 13.511 3.846 -4.719 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.842 2.554 -7.110 1.00 0.00 H new ATOM 0 HB3 ASP A 40 15.167 4.121 -6.395 1.00 0.00 H new ATOM 655 N GLN A 41 11.591 2.282 -6.672 1.00 0.00 N ATOM 656 CA GLN A 41 10.486 2.382 -7.618 1.00 0.00 C ATOM 657 C GLN A 41 9.146 2.400 -6.888 1.00 0.00 C ATOM 658 O GLN A 41 8.088 2.426 -7.515 1.00 0.00 O ATOM 659 CB GLN A 41 10.525 1.216 -8.607 1.00 0.00 C ATOM 660 CG GLN A 41 11.517 1.414 -9.741 1.00 0.00 C ATOM 661 CD GLN A 41 11.092 0.716 -11.018 1.00 0.00 C ATOM 662 OE1 GLN A 41 10.129 1.122 -11.670 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.808 -0.341 -11.382 1.00 0.00 N ATOM 0 H GLN A 41 11.650 1.388 -6.185 1.00 0.00 H new ATOM 0 HA GLN A 41 10.594 3.318 -8.167 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.778 0.302 -8.069 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.529 1.073 -9.027 1.00 0.00 H new ATOM 0 HG2 GLN A 41 11.632 2.480 -9.936 1.00 0.00 H new ATOM 0 HG3 GLN A 41 12.493 1.039 -9.434 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.598 -0.643 -10.812 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.568 -0.851 -12.232 1.00 0.00 H new ATOM 672 N ALA A 42 9.201 2.387 -5.561 1.00 0.00 N ATOM 673 CA ALA A 42 7.992 2.403 -4.746 1.00 0.00 C ATOM 674 C ALA A 42 7.081 3.561 -5.140 1.00 0.00 C ATOM 675 O ALA A 42 7.552 4.641 -5.495 1.00 0.00 O ATOM 676 CB ALA A 42 8.351 2.490 -3.270 1.00 0.00 C ATOM 0 H ALA A 42 10.070 2.365 -5.027 1.00 0.00 H new ATOM 0 HA ALA A 42 7.452 1.473 -4.922 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.439 2.501 -2.674 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.956 1.627 -2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.916 3.404 -3.086 1.00 0.00 H new ATOM 682 N SER A 43 5.774 3.328 -5.075 1.00 0.00 N ATOM 683 CA SER A 43 4.796 4.350 -5.430 1.00 0.00 C ATOM 684 C SER A 43 3.774 4.534 -4.313 1.00 0.00 C ATOM 685 O SER A 43 3.322 3.564 -3.704 1.00 0.00 O ATOM 686 CB SER A 43 4.085 3.977 -6.732 1.00 0.00 C ATOM 687 OG SER A 43 4.793 4.464 -7.858 1.00 0.00 O ATOM 0 H SER A 43 5.368 2.440 -4.780 1.00 0.00 H new ATOM 0 HA SER A 43 5.327 5.291 -5.572 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.989 2.893 -6.800 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.075 4.387 -6.729 1.00 0.00 H new ATOM 0 HG SER A 43 4.319 4.211 -8.677 1.00 0.00 H new ATOM 693 N TRP A 44 3.413 5.785 -4.050 1.00 0.00 N ATOM 694 CA TRP A 44 2.443 6.097 -3.006 1.00 0.00 C ATOM 695 C TRP A 44 1.033 5.708 -3.439 1.00 0.00 C ATOM 696 O TRP A 44 0.616 6.000 -4.559 1.00 0.00 O ATOM 697 CB TRP A 44 2.492 7.587 -2.666 1.00 0.00 C ATOM 698 CG TRP A 44 3.544 7.931 -1.655 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.776 8.465 -1.903 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.456 7.763 -0.236 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.459 8.639 -0.724 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.671 8.217 0.313 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.469 7.275 0.625 1.00 0.00 C ATOM 704 CZ2 TRP A 44 4.923 8.195 1.683 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.720 7.254 1.983 1.00 0.00 C ATOM 706 CH2 TRP A 44 3.939 7.712 2.502 1.00 0.00 C ATOM 0 H TRP A 44 3.777 6.599 -4.545 1.00 0.00 H new ATOM 0 HA TRP A 44 2.703 5.520 -2.119 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.675 8.155 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.518 7.898 -2.287 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.157 8.714 -2.882 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.401 9.021 -0.635 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.526 6.920 0.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.862 8.547 2.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.964 6.878 2.657 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.105 7.683 3.569 1.00 0.00 H new ATOM 717 N GLU A 45 0.305 5.048 -2.543 1.00 0.00 N ATOM 718 CA GLU A 45 -1.057 4.618 -2.835 1.00 0.00 C ATOM 719 C GLU A 45 -1.993 4.953 -1.676 1.00 0.00 C ATOM 720 O GLU A 45 -1.861 4.408 -0.581 1.00 0.00 O ATOM 721 CB GLU A 45 -1.093 3.115 -3.115 1.00 0.00 C ATOM 722 CG GLU A 45 -0.103 2.670 -4.178 1.00 0.00 C ATOM 723 CD GLU A 45 -0.393 3.277 -5.537 1.00 0.00 C ATOM 724 OE1 GLU A 45 -1.566 3.617 -5.797 1.00 0.00 O ATOM 725 OE2 GLU A 45 0.553 3.412 -6.340 1.00 0.00 O ATOM 0 H GLU A 45 0.635 4.800 -1.610 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.397 5.153 -3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.886 2.577 -2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.099 2.836 -3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.905 2.946 -3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.125 1.583 -4.258 1.00 0.00 H new ATOM 732 N SER A 46 -2.937 5.855 -1.927 1.00 0.00 N ATOM 733 CA SER A 46 -3.892 6.266 -0.905 1.00 0.00 C ATOM 734 C SER A 46 -4.513 5.052 -0.221 1.00 0.00 C ATOM 735 O SER A 46 -4.257 3.912 -0.607 1.00 0.00 O ATOM 736 CB SER A 46 -4.989 7.136 -1.522 1.00 0.00 C ATOM 737 OG SER A 46 -5.997 7.435 -0.573 1.00 0.00 O ATOM 0 H SER A 46 -3.061 6.315 -2.829 1.00 0.00 H new ATOM 0 HA SER A 46 -3.356 6.848 -0.155 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.554 8.062 -1.899 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.430 6.620 -2.375 1.00 0.00 H new ATOM 0 HG SER A 46 -6.685 7.993 -0.992 1.00 0.00 H new ATOM 743 N GLU A 47 -5.330 5.307 0.795 1.00 0.00 N ATOM 744 CA GLU A 47 -5.988 4.235 1.534 1.00 0.00 C ATOM 745 C GLU A 47 -7.345 3.905 0.920 1.00 0.00 C ATOM 746 O GLU A 47 -8.216 3.337 1.580 1.00 0.00 O ATOM 747 CB GLU A 47 -6.162 4.629 3.002 1.00 0.00 C ATOM 748 CG GLU A 47 -7.160 5.755 3.216 1.00 0.00 C ATOM 749 CD GLU A 47 -7.699 5.795 4.633 1.00 0.00 C ATOM 750 OE1 GLU A 47 -6.890 5.690 5.578 1.00 0.00 O ATOM 751 OE2 GLU A 47 -8.929 5.932 4.795 1.00 0.00 O ATOM 0 H GLU A 47 -5.553 6.246 1.126 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.357 3.348 1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.486 3.755 3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.195 4.930 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.682 6.707 2.986 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.990 5.638 2.519 1.00 0.00 H new ATOM 758 N ASP A 48 -7.518 4.265 -0.347 1.00 0.00 N ATOM 759 CA ASP A 48 -8.769 4.007 -1.052 1.00 0.00 C ATOM 760 C ASP A 48 -8.602 2.871 -2.057 1.00 0.00 C ATOM 761 O ASP A 48 -9.534 2.106 -2.305 1.00 0.00 O ATOM 762 CB ASP A 48 -9.246 5.272 -1.767 1.00 0.00 C ATOM 763 CG ASP A 48 -10.272 4.976 -2.844 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.162 4.135 -2.600 1.00 0.00 O ATOM 765 OD2 ASP A 48 -10.184 5.586 -3.929 1.00 0.00 O ATOM 0 H ASP A 48 -6.808 4.736 -0.907 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.518 3.710 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.677 5.958 -1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.390 5.778 -2.214 1.00 0.00 H new ATOM 770 N VAL A 49 -7.409 2.769 -2.634 1.00 0.00 N ATOM 771 CA VAL A 49 -7.120 1.727 -3.612 1.00 0.00 C ATOM 772 C VAL A 49 -7.386 0.341 -3.034 1.00 0.00 C ATOM 773 O VAL A 49 -7.085 0.075 -1.871 1.00 0.00 O ATOM 774 CB VAL A 49 -5.659 1.798 -4.093 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.454 3.001 -5.001 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.709 1.849 -2.905 1.00 0.00 C ATOM 0 H VAL A 49 -6.627 3.395 -2.441 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.783 1.897 -4.460 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.439 0.898 -4.667 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.416 3.035 -5.331 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.108 2.917 -5.869 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.691 3.914 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.681 1.899 -3.263 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.927 2.731 -2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.838 0.954 -2.297 1.00 0.00 H new ATOM 786 N GLU A 50 -7.952 -0.538 -3.855 1.00 0.00 N ATOM 787 CA GLU A 50 -8.259 -1.897 -3.425 1.00 0.00 C ATOM 788 C GLU A 50 -7.104 -2.842 -3.743 1.00 0.00 C ATOM 789 O GLU A 50 -6.823 -3.125 -4.908 1.00 0.00 O ATOM 790 CB GLU A 50 -9.540 -2.392 -4.100 1.00 0.00 C ATOM 791 CG GLU A 50 -9.448 -2.442 -5.616 1.00 0.00 C ATOM 792 CD GLU A 50 -10.809 -2.517 -6.280 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.690 -1.709 -5.919 1.00 0.00 O ATOM 794 OE2 GLU A 50 -10.993 -3.383 -7.161 1.00 0.00 O ATOM 0 H GLU A 50 -8.207 -0.333 -4.821 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.408 -1.885 -2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.777 -3.388 -3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.366 -1.740 -3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.921 -1.557 -5.974 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.855 -3.307 -5.912 1.00 0.00 H new ATOM 801 N ILE A 51 -6.440 -3.326 -2.699 1.00 0.00 N ATOM 802 CA ILE A 51 -5.316 -4.240 -2.867 1.00 0.00 C ATOM 803 C ILE A 51 -5.452 -5.452 -1.952 1.00 0.00 C ATOM 804 O ILE A 51 -5.931 -5.340 -0.824 1.00 0.00 O ATOM 805 CB ILE A 51 -3.974 -3.541 -2.578 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.881 -2.227 -3.356 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.813 -4.457 -2.933 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.835 -1.277 -2.815 1.00 0.00 C ATOM 0 H ILE A 51 -6.660 -3.101 -1.729 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.329 -4.569 -3.906 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.920 -3.315 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.655 -2.447 -4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.853 -1.734 -3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.872 -3.949 -2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.874 -5.369 -2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.860 -4.711 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.825 -0.367 -3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -3.071 -1.027 -1.781 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.855 -1.752 -2.859 1.00 0.00 H new ATOM 820 N GLN A 52 -5.026 -6.610 -2.446 1.00 0.00 N ATOM 821 CA GLN A 52 -5.100 -7.844 -1.672 1.00 0.00 C ATOM 822 C GLN A 52 -4.398 -7.686 -0.328 1.00 0.00 C ATOM 823 O GLN A 52 -3.217 -7.342 -0.270 1.00 0.00 O ATOM 824 CB GLN A 52 -4.475 -9.000 -2.455 1.00 0.00 C ATOM 825 CG GLN A 52 -5.084 -10.354 -2.130 1.00 0.00 C ATOM 826 CD GLN A 52 -5.014 -11.320 -3.296 1.00 0.00 C ATOM 827 OE1 GLN A 52 -3.942 -11.823 -3.637 1.00 0.00 O ATOM 828 NE2 GLN A 52 -6.158 -11.586 -3.915 1.00 0.00 N ATOM 0 H GLN A 52 -4.626 -6.720 -3.378 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.151 -8.066 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -4.587 -8.807 -3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.406 -9.033 -2.247 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.565 -10.785 -1.274 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.125 -10.219 -1.837 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.023 -11.147 -3.599 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.172 -12.229 -4.706 1.00 0.00 H new ATOM 837 N ASP A 53 -5.131 -7.938 0.750 1.00 0.00 N ATOM 838 CA ASP A 53 -4.578 -7.825 2.095 1.00 0.00 C ATOM 839 C ASP A 53 -4.031 -6.422 2.341 1.00 0.00 C ATOM 840 O ASP A 53 -2.984 -6.254 2.966 1.00 0.00 O ATOM 841 CB ASP A 53 -3.472 -8.861 2.304 1.00 0.00 C ATOM 842 CG ASP A 53 -3.950 -10.277 2.051 1.00 0.00 C ATOM 843 OD1 ASP A 53 -4.184 -10.623 0.875 1.00 0.00 O ATOM 844 OD2 ASP A 53 -4.091 -11.039 3.030 1.00 0.00 O ATOM 0 H ASP A 53 -6.110 -8.222 0.719 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.380 -8.013 2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.638 -8.638 1.638 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.095 -8.785 3.324 1.00 0.00 H new ATOM 849 N TYR A 54 -4.747 -5.419 1.844 1.00 0.00 N ATOM 850 CA TYR A 54 -4.331 -4.030 2.007 1.00 0.00 C ATOM 851 C TYR A 54 -4.498 -3.578 3.455 1.00 0.00 C ATOM 852 O TYR A 54 -3.627 -2.911 4.013 1.00 0.00 O ATOM 853 CB TYR A 54 -5.141 -3.122 1.081 1.00 0.00 C ATOM 854 CG TYR A 54 -4.639 -1.696 1.040 1.00 0.00 C ATOM 855 CD1 TYR A 54 -3.434 -1.346 1.636 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.370 -0.700 0.404 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.973 -0.044 1.602 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.915 0.604 0.364 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.716 0.927 0.965 1.00 0.00 C ATOM 860 OH TYR A 54 -3.259 2.224 0.927 1.00 0.00 O ATOM 0 H TYR A 54 -5.617 -5.541 1.326 1.00 0.00 H new ATOM 0 HA TYR A 54 -3.276 -3.959 1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -5.120 -3.535 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -6.182 -3.123 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.848 -2.104 2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.309 -0.949 -0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -2.035 0.212 2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.495 1.366 -0.135 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.413 2.599 0.035 1.00 0.00 H new ATOM 870 N ASP A 55 -5.624 -3.946 4.056 1.00 0.00 N ATOM 871 CA ASP A 55 -5.907 -3.581 5.440 1.00 0.00 C ATOM 872 C ASP A 55 -4.972 -4.314 6.397 1.00 0.00 C ATOM 873 O ASP A 55 -4.502 -3.742 7.382 1.00 0.00 O ATOM 874 CB ASP A 55 -7.362 -3.898 5.786 1.00 0.00 C ATOM 875 CG ASP A 55 -8.326 -3.439 4.710 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.291 -4.009 3.599 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.117 -2.511 4.979 1.00 0.00 O ATOM 0 H ASP A 55 -6.356 -4.497 3.607 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.741 -2.509 5.548 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.472 -4.972 5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.621 -3.419 6.730 1.00 0.00 H new ATOM 882 N LEU A 56 -4.706 -5.581 6.102 1.00 0.00 N ATOM 883 CA LEU A 56 -3.828 -6.393 6.937 1.00 0.00 C ATOM 884 C LEU A 56 -2.510 -5.673 7.203 1.00 0.00 C ATOM 885 O LEU A 56 -2.115 -5.483 8.353 1.00 0.00 O ATOM 886 CB LEU A 56 -3.560 -7.742 6.268 1.00 0.00 C ATOM 887 CG LEU A 56 -4.714 -8.745 6.291 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.632 -9.626 7.527 1.00 0.00 C ATOM 889 CD2 LEU A 56 -6.051 -8.019 6.238 1.00 0.00 C ATOM 0 H LEU A 56 -5.086 -6.069 5.291 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.328 -6.561 7.891 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.283 -7.561 5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.698 -8.200 6.752 1.00 0.00 H new ATOM 0 HG LEU A 56 -4.634 -9.383 5.411 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.462 -10.333 7.526 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.689 -10.173 7.522 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -4.686 -9.005 8.421 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.862 -8.748 6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.140 -7.357 7.099 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.110 -7.432 5.321 1.00 0.00 H new ATOM 901 N PHE A 57 -1.835 -5.272 6.131 1.00 0.00 N ATOM 902 CA PHE A 57 -0.561 -4.571 6.248 1.00 0.00 C ATOM 903 C PHE A 57 -0.695 -3.347 7.149 1.00 0.00 C ATOM 904 O PHE A 57 -0.037 -3.249 8.185 1.00 0.00 O ATOM 905 CB PHE A 57 -0.058 -4.149 4.866 1.00 0.00 C ATOM 906 CG PHE A 57 0.653 -5.245 4.126 1.00 0.00 C ATOM 907 CD1 PHE A 57 -0.019 -6.400 3.758 1.00 0.00 C ATOM 908 CD2 PHE A 57 1.994 -5.122 3.799 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.633 -7.411 3.077 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.650 -6.129 3.117 1.00 0.00 C ATOM 911 CZ PHE A 57 1.969 -7.275 2.757 1.00 0.00 C ATOM 0 H PHE A 57 -2.148 -5.420 5.172 1.00 0.00 H new ATOM 0 HA PHE A 57 0.161 -5.253 6.697 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.904 -3.808 4.269 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.616 -3.300 4.977 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.064 -6.511 4.006 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.532 -4.229 4.080 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.098 -8.306 2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.695 -6.020 2.866 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.481 -8.064 2.226 1.00 0.00 H new ATOM 921 N LYS A 58 -1.552 -2.414 6.746 1.00 0.00 N ATOM 922 CA LYS A 58 -1.774 -1.196 7.516 1.00 0.00 C ATOM 923 C LYS A 58 -2.056 -1.520 8.979 1.00 0.00 C ATOM 924 O LYS A 58 -1.553 -0.850 9.880 1.00 0.00 O ATOM 925 CB LYS A 58 -2.941 -0.401 6.924 1.00 0.00 C ATOM 926 CG LYS A 58 -2.797 -0.126 5.437 1.00 0.00 C ATOM 927 CD LYS A 58 -4.148 -0.106 4.741 1.00 0.00 C ATOM 928 CE LYS A 58 -4.744 1.293 4.723 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.508 1.587 5.967 1.00 0.00 N ATOM 0 H LYS A 58 -2.104 -2.479 5.891 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.867 -0.593 7.465 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.867 -0.949 7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.029 0.548 7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.296 0.831 5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.165 -0.890 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.038 -0.469 3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -4.831 -0.787 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -3.946 2.026 4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.402 1.396 3.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -5.898 2.550 5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -6.285 0.903 6.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.875 1.514 6.789 1.00 0.00 H new ATOM 943 N GLN A 59 -2.863 -2.552 9.207 1.00 0.00 N ATOM 944 CA GLN A 59 -3.210 -2.965 10.562 1.00 0.00 C ATOM 945 C GLN A 59 -1.965 -3.369 11.344 1.00 0.00 C ATOM 946 O GLN A 59 -1.885 -3.160 12.554 1.00 0.00 O ATOM 947 CB GLN A 59 -4.203 -4.127 10.524 1.00 0.00 C ATOM 948 CG GLN A 59 -4.295 -4.891 11.836 1.00 0.00 C ATOM 949 CD GLN A 59 -5.661 -5.511 12.055 1.00 0.00 C ATOM 950 OE1 GLN A 59 -6.014 -6.505 11.420 1.00 0.00 O ATOM 951 NE2 GLN A 59 -6.439 -4.926 12.958 1.00 0.00 N ATOM 0 H GLN A 59 -3.288 -3.117 8.472 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.673 -2.117 11.066 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.190 -3.743 10.267 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.913 -4.816 9.731 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.538 -5.675 11.849 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.070 -4.216 12.662 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.106 -4.104 13.462 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.369 -5.299 13.148 1.00 0.00 H new ATOM 960 N SER A 60 -0.995 -3.950 10.644 1.00 0.00 N ATOM 961 CA SER A 60 0.245 -4.388 11.274 1.00 0.00 C ATOM 962 C SER A 60 1.197 -3.213 11.475 1.00 0.00 C ATOM 963 O SER A 60 1.531 -2.856 12.605 1.00 0.00 O ATOM 964 CB SER A 60 0.920 -5.466 10.425 1.00 0.00 C ATOM 965 OG SER A 60 0.447 -6.757 10.769 1.00 0.00 O ATOM 0 H SER A 60 -1.044 -4.128 9.641 1.00 0.00 H new ATOM 0 HA SER A 60 -0.001 -4.805 12.251 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.729 -5.275 9.369 1.00 0.00 H new ATOM 0 HB3 SER A 60 2.000 -5.421 10.566 1.00 0.00 H new ATOM 0 HG SER A 60 0.893 -7.428 10.211 1.00 0.00 H new ATOM 971 N TYR A 61 1.630 -2.615 10.370 1.00 0.00 N ATOM 972 CA TYR A 61 2.545 -1.482 10.423 1.00 0.00 C ATOM 973 C TYR A 61 2.206 -0.562 11.592 1.00 0.00 C ATOM 974 O TYR A 61 3.095 -0.076 12.292 1.00 0.00 O ATOM 975 CB TYR A 61 2.495 -0.697 9.111 1.00 0.00 C ATOM 976 CG TYR A 61 3.338 0.558 9.123 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.715 0.492 9.298 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.758 1.810 8.959 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.489 1.636 9.311 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.525 2.959 8.969 1.00 0.00 C ATOM 981 CZ TYR A 61 4.890 2.867 9.145 1.00 0.00 C ATOM 982 OH TYR A 61 5.658 4.009 9.156 1.00 0.00 O ATOM 0 H TYR A 61 1.362 -2.897 9.427 1.00 0.00 H new ATOM 0 HA TYR A 61 3.553 -1.869 10.569 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.830 -1.342 8.299 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.461 -0.428 8.898 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.188 -0.470 9.426 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.690 1.886 8.821 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.558 1.567 9.450 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.058 3.924 8.840 1.00 0.00 H new ATOM 0 HH TYR A 61 5.083 4.791 9.025 1.00 0.00 H new ATOM 992 N TRP A 62 0.915 -0.328 11.797 1.00 0.00 N ATOM 993 CA TRP A 62 0.457 0.533 12.882 1.00 0.00 C ATOM 994 C TRP A 62 0.936 0.009 14.231 1.00 0.00 C ATOM 995 O TRP A 62 1.549 0.740 15.009 1.00 0.00 O ATOM 996 CB TRP A 62 -1.069 0.633 12.871 1.00 0.00 C ATOM 997 CG TRP A 62 -1.587 1.714 11.972 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.531 1.583 10.993 1.00 0.00 C ATOM 999 CD2 TRP A 62 -1.189 3.089 11.967 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.743 2.794 10.380 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.933 3.734 10.960 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.278 3.838 12.716 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.791 5.092 10.684 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 -0.138 5.185 12.441 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.892 5.801 11.433 1.00 0.00 C ATOM 0 H TRP A 62 0.167 -0.722 11.227 1.00 0.00 H new ATOM 0 HA TRP A 62 0.880 1.526 12.729 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.486 -0.323 12.555 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.421 0.815 13.886 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -3.036 0.663 10.739 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.398 2.965 9.617 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.306 3.373 13.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -2.370 5.568 9.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.565 5.773 13.013 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.761 6.856 11.244 1.00 0.00 H new ATOM 1016 N ASN A 63 0.652 -1.260 14.503 1.00 0.00 N ATOM 1017 CA ASN A 63 1.053 -1.881 15.760 1.00 0.00 C ATOM 1018 C ASN A 63 2.565 -1.797 15.950 1.00 0.00 C ATOM 1019 O ASN A 63 3.049 -1.154 16.882 1.00 0.00 O ATOM 1020 CB ASN A 63 0.604 -3.343 15.797 1.00 0.00 C ATOM 1021 CG ASN A 63 -0.877 -3.486 16.091 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.266 -3.952 17.162 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -1.710 -3.084 15.139 1.00 0.00 N ATOM 0 H ASN A 63 0.146 -1.879 13.870 1.00 0.00 H new ATOM 0 HA ASN A 63 0.571 -1.339 16.574 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.829 -3.814 14.840 1.00 0.00 H new ATOM 0 HB3 ASN A 63 1.176 -3.877 16.556 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -2.718 -3.155 15.280 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.342 -2.704 14.267 1.00 0.00 H new ATOM 1030 N HIS A 64 3.305 -2.450 15.060 1.00 0.00 N ATOM 1031 CA HIS A 64 4.762 -2.448 15.128 1.00 0.00 C ATOM 1032 C HIS A 64 5.286 -1.068 15.513 1.00 0.00 C ATOM 1033 O HIS A 64 5.505 -0.215 14.653 1.00 0.00 O ATOM 1034 CB HIS A 64 5.357 -2.876 13.787 1.00 0.00 C ATOM 1035 CG HIS A 64 6.687 -3.554 13.910 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.844 -3.047 13.359 1.00 0.00 N ATOM 1037 CD2 HIS A 64 7.040 -4.705 14.529 1.00 0.00 C ATOM 1038 CE1 HIS A 64 8.851 -3.858 13.631 1.00 0.00 C ATOM 1039 NE2 HIS A 64 8.390 -4.872 14.341 1.00 0.00 N ATOM 0 H HIS A 64 2.920 -2.987 14.283 1.00 0.00 H new ATOM 0 HA HIS A 64 5.066 -3.160 15.895 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.660 -3.549 13.288 1.00 0.00 H new ATOM 0 HB3 HIS A 64 5.464 -1.998 13.150 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.382 -5.369 15.070 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.877 -3.716 13.325 1.00 0.00 H new ATOM 0 HE2 HIS A 64 8.946 -5.652 14.692 1.00 0.00 H new