USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 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 19 ASN : amide:sc= -1.04 K(o=-1,f=-1.6) USER MOD Set 1.2: A 61 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 59 GLN : amide:sc= -0.167 K(o=-1.4,f=-2.4!) USER MOD Set 2.2: A 63 ASN : amide:sc= -1.24! X(o=-1.4!,f=-1.2) USER MOD Set 3.1: A 29 HIS : no HD1:sc= -2.57! C(o=-3!,f=-6.9!) USER MOD Set 3.2: A 46 SER OG : rot 180:sc= -0.421 USER MOD Set 4.1: A 15 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.036) USER MOD Set 4.2: A 33 LYS NZ :NH3+ 156:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= -0.0779 (180deg=-0.0779) USER MOD Single : A 13 MET CE :methyl -108:sc= -1.27 (180deg=-4.66!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.017) USER MOD Single : A 30 TYR OH : rot 28:sc= 0.491 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -3.89! C(o=-3.9!,f=-5.2!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc=-0.00743 K(o=-0.0074,f=-1.6!) USER MOD Single : A 54 TYR OH : rot 162:sc= 1.27 USER MOD Single : A 58 LYS NZ :NH3+ -140:sc= 0.219 (180deg=-0.953) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 64 HIS : no HD1:sc= -0.0075 X(o=-0.0075,f=0) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 -0.519 -7.862 -8.519 1.00 0.00 N ATOM 142 CA MET A 12 0.033 -6.794 -7.694 1.00 0.00 C ATOM 143 C MET A 12 0.014 -7.181 -6.219 1.00 0.00 C ATOM 144 O MET A 12 -1.045 -7.448 -5.651 1.00 0.00 O ATOM 145 CB MET A 12 -0.756 -5.499 -7.904 1.00 0.00 C ATOM 146 CG MET A 12 -0.209 -4.629 -9.024 1.00 0.00 C ATOM 147 SD MET A 12 1.501 -4.130 -8.744 1.00 0.00 S ATOM 148 CE MET A 12 1.453 -2.429 -9.304 1.00 0.00 C ATOM 0 HA MET A 12 1.068 -6.634 -7.996 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.795 -5.747 -8.122 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.753 -4.927 -6.976 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.275 -5.173 -9.966 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.831 -3.740 -9.125 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.441 -1.982 -9.194 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.156 -2.399 -10.352 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.733 -1.870 -8.707 1.00 0.00 H new ATOM 158 N MET A 13 1.192 -7.209 -5.604 1.00 0.00 N ATOM 159 CA MET A 13 1.309 -7.563 -4.194 1.00 0.00 C ATOM 160 C MET A 13 1.911 -6.413 -3.393 1.00 0.00 C ATOM 161 O MET A 13 2.414 -5.445 -3.963 1.00 0.00 O ATOM 162 CB MET A 13 2.168 -8.819 -4.031 1.00 0.00 C ATOM 163 CG MET A 13 1.899 -9.880 -5.085 1.00 0.00 C ATOM 164 SD MET A 13 3.354 -10.881 -5.450 1.00 0.00 S ATOM 165 CE MET A 13 4.397 -9.676 -6.269 1.00 0.00 C ATOM 0 H MET A 13 2.078 -6.991 -6.059 1.00 0.00 H new ATOM 0 HA MET A 13 0.308 -7.764 -3.811 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.220 -8.537 -4.071 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.990 -9.246 -3.044 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.092 -10.529 -4.744 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.555 -9.398 -6.000 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.446 -9.902 -7.334 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.980 -8.679 -6.128 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.400 -9.714 -5.844 1.00 0.00 H new ATOM 175 N ILE A 14 1.855 -6.527 -2.070 1.00 0.00 N ATOM 176 CA ILE A 14 2.395 -5.496 -1.192 1.00 0.00 C ATOM 177 C ILE A 14 3.551 -6.037 -0.357 1.00 0.00 C ATOM 178 O ILE A 14 3.347 -6.820 0.572 1.00 0.00 O ATOM 179 CB ILE A 14 1.314 -4.936 -0.250 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.191 -4.282 -1.058 1.00 0.00 C ATOM 181 CG2 ILE A 14 1.924 -3.937 0.723 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.729 -3.417 -0.225 1.00 0.00 C ATOM 0 H ILE A 14 1.442 -7.322 -1.583 1.00 0.00 H new ATOM 0 HA ILE A 14 2.757 -4.693 -1.833 1.00 0.00 H new ATOM 0 HB ILE A 14 0.891 -5.761 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.630 -3.674 -1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.397 -5.061 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.147 -3.550 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.692 -4.431 1.318 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.371 -3.113 0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.500 -2.986 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.197 -4.024 0.550 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.154 -2.616 0.240 1.00 0.00 H new ATOM 194 N HIS A 15 4.765 -5.612 -0.692 1.00 0.00 N ATOM 195 CA HIS A 15 5.955 -6.051 0.029 1.00 0.00 C ATOM 196 C HIS A 15 5.883 -5.641 1.497 1.00 0.00 C ATOM 197 O HIS A 15 5.881 -6.489 2.389 1.00 0.00 O ATOM 198 CB HIS A 15 7.212 -5.467 -0.615 1.00 0.00 C ATOM 199 CG HIS A 15 8.473 -6.165 -0.208 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.583 -6.248 -1.022 1.00 0.00 N ATOM 201 CD2 HIS A 15 8.797 -6.814 0.935 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.535 -6.919 -0.398 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.083 -7.273 0.792 1.00 0.00 N ATOM 0 H HIS A 15 4.951 -4.964 -1.458 1.00 0.00 H new ATOM 0 HA HIS A 15 6.001 -7.139 -0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.112 -5.518 -1.699 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.289 -4.412 -0.351 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.162 -6.946 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.515 -7.140 -0.793 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.605 -7.802 1.491 1.00 0.00 H new ATOM 212 N ARG A 16 5.824 -4.335 1.739 1.00 0.00 N ATOM 213 CA ARG A 16 5.755 -3.813 3.099 1.00 0.00 C ATOM 214 C ARG A 16 5.458 -2.316 3.091 1.00 0.00 C ATOM 215 O ARG A 16 5.823 -1.606 2.154 1.00 0.00 O ATOM 216 CB ARG A 16 7.067 -4.080 3.839 1.00 0.00 C ATOM 217 CG ARG A 16 8.268 -3.386 3.218 1.00 0.00 C ATOM 218 CD ARG A 16 9.373 -3.165 4.239 1.00 0.00 C ATOM 219 NE ARG A 16 9.126 -1.988 5.067 1.00 0.00 N ATOM 220 CZ ARG A 16 10.053 -1.417 5.828 1.00 0.00 C ATOM 221 NH1 ARG A 16 11.282 -1.912 5.865 1.00 0.00 N ATOM 222 NH2 ARG A 16 9.751 -0.348 6.553 1.00 0.00 N ATOM 0 H ARG A 16 5.823 -3.620 1.012 1.00 0.00 H new ATOM 0 HA ARG A 16 4.944 -4.325 3.617 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.964 -3.753 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.250 -5.154 3.861 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.649 -3.986 2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.960 -2.427 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.459 -4.045 4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.326 -3.051 3.723 1.00 0.00 H new ATOM 0 HE ARG A 16 8.190 -1.582 5.061 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.518 -2.733 5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.992 -1.471 6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.806 0.036 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.463 0.090 7.137 1.00 0.00 H new ATOM 236 N ILE A 17 4.794 -1.845 4.141 1.00 0.00 N ATOM 237 CA ILE A 17 4.449 -0.433 4.255 1.00 0.00 C ATOM 238 C ILE A 17 5.677 0.408 4.587 1.00 0.00 C ATOM 239 O ILE A 17 6.044 0.558 5.753 1.00 0.00 O ATOM 240 CB ILE A 17 3.376 -0.201 5.335 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.032 -0.776 4.881 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.246 1.283 5.643 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.078 -1.054 6.021 1.00 0.00 C ATOM 0 H ILE A 17 4.484 -2.420 4.925 1.00 0.00 H new ATOM 0 HA ILE A 17 4.052 -0.127 3.287 1.00 0.00 H new ATOM 0 HB ILE A 17 3.681 -0.716 6.246 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.563 -0.078 4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.209 -1.701 4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.484 1.430 6.408 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.201 1.665 6.004 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.960 1.819 4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.147 -1.460 5.625 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.527 -1.775 6.704 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.872 -0.128 6.557 1.00 0.00 H new ATOM 255 N LEU A 18 6.309 0.956 3.555 1.00 0.00 N ATOM 256 CA LEU A 18 7.496 1.784 3.736 1.00 0.00 C ATOM 257 C LEU A 18 7.225 2.915 4.723 1.00 0.00 C ATOM 258 O LEU A 18 7.966 3.101 5.687 1.00 0.00 O ATOM 259 CB LEU A 18 7.949 2.361 2.393 1.00 0.00 C ATOM 260 CG LEU A 18 8.105 1.358 1.250 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.608 2.053 -0.006 1.00 0.00 C ATOM 262 CD2 LEU A 18 9.049 0.233 1.653 1.00 0.00 C ATOM 0 H LEU A 18 6.019 0.842 2.584 1.00 0.00 H new ATOM 0 HA LEU A 18 8.289 1.156 4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.231 3.122 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.904 2.865 2.540 1.00 0.00 H new ATOM 0 HG LEU A 18 7.127 0.927 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.713 1.323 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.896 2.822 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.576 2.512 0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.148 -0.472 0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.027 0.648 1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.648 -0.284 2.525 1.00 0.00 H new ATOM 274 N ASN A 19 6.157 3.666 4.476 1.00 0.00 N ATOM 275 CA ASN A 19 5.787 4.778 5.344 1.00 0.00 C ATOM 276 C ASN A 19 4.361 5.239 5.060 1.00 0.00 C ATOM 277 O ASN A 19 3.651 4.637 4.254 1.00 0.00 O ATOM 278 CB ASN A 19 6.759 5.944 5.156 1.00 0.00 C ATOM 279 CG ASN A 19 6.899 6.788 6.409 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.957 6.263 7.521 1.00 0.00 O ATOM 281 ND2 ASN A 19 6.955 8.103 6.233 1.00 0.00 N ATOM 0 H ASN A 19 5.532 3.525 3.682 1.00 0.00 H new ATOM 0 HA ASN A 19 5.839 4.433 6.377 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.737 5.556 4.871 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.414 6.572 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.050 8.722 7.038 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.903 8.494 5.292 1.00 0.00 H new ATOM 288 N HIS A 20 3.947 6.312 5.727 1.00 0.00 N ATOM 289 CA HIS A 20 2.606 6.856 5.545 1.00 0.00 C ATOM 290 C HIS A 20 2.639 8.381 5.504 1.00 0.00 C ATOM 291 O HIS A 20 3.562 9.006 6.026 1.00 0.00 O ATOM 292 CB HIS A 20 1.685 6.384 6.670 1.00 0.00 C ATOM 293 CG HIS A 20 1.739 7.249 7.891 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.769 7.195 8.807 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.883 8.195 8.345 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.543 8.069 9.772 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.406 8.689 9.515 1.00 0.00 N ATOM 0 H HIS A 20 4.521 6.822 6.398 1.00 0.00 H new ATOM 0 HA HIS A 20 2.219 6.493 4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.660 6.354 6.301 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.954 5.364 6.945 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.039 8.504 7.875 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.180 8.246 10.626 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.984 9.417 10.092 1.00 0.00 H new ATOM 306 N SER A 21 1.626 8.973 4.880 1.00 0.00 N ATOM 307 CA SER A 21 1.541 10.424 4.767 1.00 0.00 C ATOM 308 C SER A 21 0.125 10.859 4.402 1.00 0.00 C ATOM 309 O SER A 21 -0.464 10.355 3.445 1.00 0.00 O ATOM 310 CB SER A 21 2.530 10.934 3.717 1.00 0.00 C ATOM 311 OG SER A 21 2.307 12.303 3.429 1.00 0.00 O ATOM 0 H SER A 21 0.853 8.470 4.445 1.00 0.00 H new ATOM 0 HA SER A 21 1.796 10.854 5.735 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.550 10.796 4.076 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.431 10.346 2.804 1.00 0.00 H new ATOM 0 HG SER A 21 2.953 12.605 2.757 1.00 0.00 H new ATOM 317 N VAL A 22 -0.416 11.798 5.171 1.00 0.00 N ATOM 318 CA VAL A 22 -1.763 12.303 4.929 1.00 0.00 C ATOM 319 C VAL A 22 -1.728 13.741 4.423 1.00 0.00 C ATOM 320 O VAL A 22 -1.179 14.627 5.078 1.00 0.00 O ATOM 321 CB VAL A 22 -2.624 12.239 6.204 1.00 0.00 C ATOM 322 CG1 VAL A 22 -1.804 12.635 7.423 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.849 13.130 6.064 1.00 0.00 C ATOM 0 H VAL A 22 0.058 12.225 5.967 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.209 11.664 4.167 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.963 11.212 6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.429 12.584 8.314 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.961 11.953 7.532 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.434 13.652 7.298 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.446 13.073 6.974 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.533 14.160 5.902 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.447 12.796 5.216 1.00 0.00 H new ATOM 333 N ASP A 23 -2.318 13.965 3.254 1.00 0.00 N ATOM 334 CA ASP A 23 -2.357 15.296 2.660 1.00 0.00 C ATOM 335 C ASP A 23 -3.191 16.248 3.513 1.00 0.00 C ATOM 336 O ASP A 23 -3.897 15.822 4.427 1.00 0.00 O ATOM 337 CB ASP A 23 -2.927 15.230 1.243 1.00 0.00 C ATOM 338 CG ASP A 23 -4.146 14.333 1.151 1.00 0.00 C ATOM 339 OD1 ASP A 23 -4.837 14.164 2.177 1.00 0.00 O ATOM 340 OD2 ASP A 23 -4.408 13.799 0.052 1.00 0.00 O ATOM 0 H ASP A 23 -2.776 13.242 2.699 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.336 15.676 2.615 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.193 16.235 0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -2.158 14.865 0.562 1.00 0.00 H new ATOM 345 N LYS A 24 -3.103 17.538 3.208 1.00 0.00 N ATOM 346 CA LYS A 24 -3.849 18.551 3.945 1.00 0.00 C ATOM 347 C LYS A 24 -5.340 18.227 3.958 1.00 0.00 C ATOM 348 O LYS A 24 -6.049 18.554 4.910 1.00 0.00 O ATOM 349 CB LYS A 24 -3.622 19.932 3.327 1.00 0.00 C ATOM 350 CG LYS A 24 -2.171 20.381 3.358 1.00 0.00 C ATOM 351 CD LYS A 24 -2.057 21.895 3.427 1.00 0.00 C ATOM 352 CE LYS A 24 -0.629 22.334 3.713 1.00 0.00 C ATOM 353 NZ LYS A 24 0.194 22.385 2.474 1.00 0.00 N ATOM 0 H LYS A 24 -2.522 17.907 2.455 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.487 18.556 4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.968 19.920 2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.231 20.663 3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.670 19.938 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.657 20.017 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.390 22.329 2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.719 22.276 4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.639 23.317 4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.173 21.645 4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.160 22.688 2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.225 21.441 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.227 23.061 1.805 1.00 0.00 H new ATOM 367 N LYS A 25 -5.809 17.582 2.896 1.00 0.00 N ATOM 368 CA LYS A 25 -7.215 17.211 2.785 1.00 0.00 C ATOM 369 C LYS A 25 -7.625 16.284 3.925 1.00 0.00 C ATOM 370 O LYS A 25 -8.691 16.447 4.517 1.00 0.00 O ATOM 371 CB LYS A 25 -7.480 16.530 1.440 1.00 0.00 C ATOM 372 CG LYS A 25 -7.264 17.441 0.244 1.00 0.00 C ATOM 373 CD LYS A 25 -8.167 17.060 -0.917 1.00 0.00 C ATOM 374 CE LYS A 25 -7.850 15.666 -1.435 1.00 0.00 C ATOM 375 NZ LYS A 25 -6.820 15.695 -2.511 1.00 0.00 N ATOM 0 H LYS A 25 -5.236 17.305 2.099 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.811 18.122 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.828 15.662 1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.506 16.161 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.457 18.474 0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.222 17.388 -0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.209 17.103 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.050 17.784 -1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.498 15.044 -0.612 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.761 15.204 -1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.632 14.726 -2.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.166 16.268 -3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.942 16.112 -2.140 1.00 0.00 H new ATOM 389 N GLY A 26 -6.769 15.313 4.229 1.00 0.00 N ATOM 390 CA GLY A 26 -7.060 14.376 5.298 1.00 0.00 C ATOM 391 C GLY A 26 -6.859 12.934 4.876 1.00 0.00 C ATOM 392 O GLY A 26 -6.491 12.086 5.690 1.00 0.00 O ATOM 0 H GLY A 26 -5.880 15.159 3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.419 14.594 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.090 14.515 5.628 1.00 0.00 H new ATOM 396 N HIS A 27 -7.103 12.653 3.600 1.00 0.00 N ATOM 397 CA HIS A 27 -6.948 11.303 3.071 1.00 0.00 C ATOM 398 C HIS A 27 -5.564 10.748 3.395 1.00 0.00 C ATOM 399 O HIS A 27 -4.553 11.245 2.898 1.00 0.00 O ATOM 400 CB HIS A 27 -7.172 11.295 1.559 1.00 0.00 C ATOM 401 CG HIS A 27 -8.586 11.590 1.161 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.310 10.787 0.306 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.409 12.606 1.509 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.517 11.298 0.143 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.604 12.402 0.863 1.00 0.00 N ATOM 0 H HIS A 27 -7.409 13.342 2.913 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.696 10.667 3.544 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.513 12.031 1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.888 10.320 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.171 13.425 2.171 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.300 10.883 -0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.424 13.005 0.929 1.00 0.00 H new ATOM 414 N VAL A 28 -5.526 9.716 4.232 1.00 0.00 N ATOM 415 CA VAL A 28 -4.266 9.094 4.621 1.00 0.00 C ATOM 416 C VAL A 28 -3.718 8.215 3.503 1.00 0.00 C ATOM 417 O VAL A 28 -4.440 7.399 2.929 1.00 0.00 O ATOM 418 CB VAL A 28 -4.431 8.242 5.894 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.136 7.513 6.221 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.872 9.111 7.062 1.00 0.00 C ATOM 0 H VAL A 28 -6.353 9.293 4.654 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.563 9.902 4.821 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.204 7.495 5.713 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.272 6.917 7.123 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.867 6.860 5.391 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.340 8.240 6.383 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.984 8.493 7.953 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.123 9.881 7.246 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.826 9.582 6.825 1.00 0.00 H new ATOM 430 N HIS A 29 -2.436 8.387 3.197 1.00 0.00 N ATOM 431 CA HIS A 29 -1.789 7.608 2.147 1.00 0.00 C ATOM 432 C HIS A 29 -0.673 6.741 2.722 1.00 0.00 C ATOM 433 O HIS A 29 -0.035 7.107 3.709 1.00 0.00 O ATOM 434 CB HIS A 29 -1.226 8.534 1.069 1.00 0.00 C ATOM 435 CG HIS A 29 -2.273 9.348 0.372 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.619 9.242 0.653 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.166 10.285 -0.599 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.294 10.078 -0.115 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.435 10.724 -0.884 1.00 0.00 N ATOM 0 H HIS A 29 -1.825 9.059 3.661 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.539 6.955 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.498 9.206 1.523 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.691 7.936 0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.252 10.624 -1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.366 10.211 -0.115 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.676 11.433 -1.576 1.00 0.00 H new ATOM 448 N TYR A 30 -0.444 5.590 2.100 1.00 0.00 N ATOM 449 CA TYR A 30 0.592 4.669 2.552 1.00 0.00 C ATOM 450 C TYR A 30 1.542 4.316 1.412 1.00 0.00 C ATOM 451 O TYR A 30 1.114 3.872 0.346 1.00 0.00 O ATOM 452 CB TYR A 30 -0.039 3.396 3.117 1.00 0.00 C ATOM 453 CG TYR A 30 -0.911 3.639 4.329 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.352 3.797 5.591 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.294 3.709 4.211 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.145 4.018 6.700 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.094 3.931 5.315 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.515 4.085 6.557 1.00 0.00 C ATOM 459 OH TYR A 30 -3.309 4.305 7.659 1.00 0.00 O ATOM 0 H TYR A 30 -0.962 5.272 1.281 1.00 0.00 H new ATOM 0 HA TYR A 30 1.164 5.163 3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.637 2.921 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.752 2.696 3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.721 3.746 5.707 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.751 3.588 3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.694 4.138 7.674 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.167 3.984 5.206 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.806 4.814 8.329 1.00 0.00 H new ATOM 469 N LEU A 31 2.835 4.517 1.644 1.00 0.00 N ATOM 470 CA LEU A 31 3.848 4.219 0.638 1.00 0.00 C ATOM 471 C LEU A 31 3.972 2.715 0.418 1.00 0.00 C ATOM 472 O LEU A 31 4.711 2.033 1.129 1.00 0.00 O ATOM 473 CB LEU A 31 5.200 4.798 1.061 1.00 0.00 C ATOM 474 CG LEU A 31 6.372 4.524 0.117 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.963 4.770 -1.327 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.569 5.387 0.490 1.00 0.00 C ATOM 0 H LEU A 31 3.206 4.885 2.520 1.00 0.00 H new ATOM 0 HA LEU A 31 3.540 4.680 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.092 5.877 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.451 4.401 2.045 1.00 0.00 H new ATOM 0 HG LEU A 31 6.659 3.477 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.809 4.570 -1.984 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.137 4.109 -1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.649 5.807 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.394 5.179 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.295 6.440 0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.876 5.161 1.511 1.00 0.00 H new ATOM 488 N ILE A 32 3.247 2.205 -0.572 1.00 0.00 N ATOM 489 CA ILE A 32 3.279 0.782 -0.887 1.00 0.00 C ATOM 490 C ILE A 32 4.456 0.448 -1.798 1.00 0.00 C ATOM 491 O ILE A 32 4.681 1.112 -2.810 1.00 0.00 O ATOM 492 CB ILE A 32 1.974 0.327 -1.565 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.775 0.621 -0.661 1.00 0.00 C ATOM 494 CG2 ILE A 32 2.040 -1.156 -1.900 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.559 0.468 -1.358 1.00 0.00 C ATOM 0 H ILE A 32 2.631 2.756 -1.170 1.00 0.00 H new ATOM 0 HA ILE A 32 3.392 0.251 0.058 1.00 0.00 H new ATOM 0 HB ILE A 32 1.851 0.884 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.806 -0.048 0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.861 1.637 -0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.110 -1.463 -2.379 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.874 -1.339 -2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.183 -1.730 -0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.363 0.692 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.610 1.157 -2.201 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.666 -0.555 -1.718 1.00 0.00 H new ATOM 507 N LYS A 33 5.203 -0.589 -1.433 1.00 0.00 N ATOM 508 CA LYS A 33 6.355 -1.016 -2.218 1.00 0.00 C ATOM 509 C LYS A 33 6.042 -2.291 -2.995 1.00 0.00 C ATOM 510 O LYS A 33 6.190 -3.397 -2.475 1.00 0.00 O ATOM 511 CB LYS A 33 7.562 -1.245 -1.307 1.00 0.00 C ATOM 512 CG LYS A 33 8.730 -1.922 -2.003 1.00 0.00 C ATOM 513 CD LYS A 33 9.710 -2.511 -1.002 1.00 0.00 C ATOM 514 CE LYS A 33 10.985 -2.985 -1.683 1.00 0.00 C ATOM 515 NZ LYS A 33 11.851 -3.767 -0.757 1.00 0.00 N ATOM 0 H LYS A 33 5.031 -1.149 -0.598 1.00 0.00 H new ATOM 0 HA LYS A 33 6.590 -0.226 -2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.893 -0.286 -0.909 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.254 -1.854 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.358 -2.711 -2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.245 -1.200 -2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.955 -1.763 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.242 -3.347 -0.481 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.729 -3.599 -2.546 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.538 -2.124 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.468 -4.397 -1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.435 -3.116 -0.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.255 -4.335 -0.121 1.00 0.00 H new ATOM 529 N TRP A 34 5.610 -2.129 -4.240 1.00 0.00 N ATOM 530 CA TRP A 34 5.278 -3.269 -5.088 1.00 0.00 C ATOM 531 C TRP A 34 6.395 -4.306 -5.067 1.00 0.00 C ATOM 532 O TRP A 34 7.455 -4.102 -5.659 1.00 0.00 O ATOM 533 CB TRP A 34 5.022 -2.805 -6.523 1.00 0.00 C ATOM 534 CG TRP A 34 4.004 -1.709 -6.620 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.199 -0.450 -7.112 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.632 -1.775 -6.215 1.00 0.00 C ATOM 537 NE1 TRP A 34 3.032 0.271 -7.036 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.055 -0.520 -6.490 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.835 -2.773 -5.648 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.720 -0.239 -6.216 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.509 -2.492 -5.376 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.038 -1.234 -5.660 1.00 0.00 C ATOM 0 H TRP A 34 5.481 -1.220 -4.685 1.00 0.00 H new ATOM 0 HA TRP A 34 4.372 -3.731 -4.696 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.960 -2.460 -6.958 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.688 -3.655 -7.118 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.134 -0.076 -7.503 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.912 1.238 -7.337 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.247 -3.746 -5.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.297 0.730 -6.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.116 -3.256 -4.937 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.078 -1.046 -5.436 1.00 0.00 H new ATOM 553 N ARG A 35 6.150 -5.419 -4.384 1.00 0.00 N ATOM 554 CA ARG A 35 7.136 -6.488 -4.286 1.00 0.00 C ATOM 555 C ARG A 35 7.943 -6.603 -5.576 1.00 0.00 C ATOM 556 O ARG A 35 9.169 -6.488 -5.566 1.00 0.00 O ATOM 557 CB ARG A 35 6.448 -7.820 -3.982 1.00 0.00 C ATOM 558 CG ARG A 35 5.909 -7.918 -2.564 1.00 0.00 C ATOM 559 CD ARG A 35 5.632 -9.361 -2.172 1.00 0.00 C ATOM 560 NE ARG A 35 4.938 -9.455 -0.890 1.00 0.00 N ATOM 561 CZ ARG A 35 4.692 -10.605 -0.271 1.00 0.00 C ATOM 562 NH1 ARG A 35 5.082 -11.750 -0.812 1.00 0.00 N ATOM 563 NH2 ARG A 35 4.055 -10.609 0.893 1.00 0.00 N ATOM 0 H ARG A 35 5.277 -5.604 -3.890 1.00 0.00 H new ATOM 0 HA ARG A 35 7.818 -6.245 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.627 -7.964 -4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.156 -8.631 -4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.628 -7.483 -1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.992 -7.335 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.031 -9.838 -2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.573 -9.909 -2.116 1.00 0.00 H new ATOM 0 HE ARG A 35 4.625 -8.592 -0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.573 -11.751 -1.706 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.892 -12.631 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.754 -9.729 1.313 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.866 -11.492 1.368 1.00 0.00 H new ATOM 577 N ASP A 36 7.247 -6.832 -6.684 1.00 0.00 N ATOM 578 CA ASP A 36 7.898 -6.963 -7.983 1.00 0.00 C ATOM 579 C ASP A 36 8.882 -5.820 -8.214 1.00 0.00 C ATOM 580 O ASP A 36 10.060 -6.047 -8.492 1.00 0.00 O ATOM 581 CB ASP A 36 6.854 -6.988 -9.100 1.00 0.00 C ATOM 582 CG ASP A 36 6.080 -8.291 -9.140 1.00 0.00 C ATOM 583 OD1 ASP A 36 6.718 -9.355 -9.280 1.00 0.00 O ATOM 584 OD2 ASP A 36 4.836 -8.246 -9.032 1.00 0.00 O ATOM 0 H ASP A 36 6.232 -6.931 -6.709 1.00 0.00 H new ATOM 0 HA ASP A 36 8.451 -7.902 -7.993 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.159 -6.160 -8.962 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.348 -6.833 -10.059 1.00 0.00 H new ATOM 589 N LEU A 37 8.391 -4.591 -8.099 1.00 0.00 N ATOM 590 CA LEU A 37 9.226 -3.411 -8.297 1.00 0.00 C ATOM 591 C LEU A 37 10.144 -3.188 -7.100 1.00 0.00 C ATOM 592 O LEU A 37 9.835 -3.566 -5.970 1.00 0.00 O ATOM 593 CB LEU A 37 8.353 -2.176 -8.523 1.00 0.00 C ATOM 594 CG LEU A 37 7.370 -2.253 -9.691 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.326 -1.152 -9.584 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.110 -2.162 -11.018 1.00 0.00 C ATOM 0 H LEU A 37 7.419 -4.385 -7.870 1.00 0.00 H new ATOM 0 HA LEU A 37 9.844 -3.577 -9.180 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.788 -1.984 -7.611 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.006 -1.318 -8.680 1.00 0.00 H new ATOM 0 HG LEU A 37 6.859 -3.215 -9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.635 -1.223 -10.424 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.775 -1.263 -8.650 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.819 -0.180 -9.601 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.394 -2.219 -11.838 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.648 -1.215 -11.070 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.818 -2.987 -11.097 1.00 0.00 H new ATOM 608 N PRO A 38 11.301 -2.556 -7.351 1.00 0.00 N ATOM 609 CA PRO A 38 12.287 -2.265 -6.306 1.00 0.00 C ATOM 610 C PRO A 38 11.801 -1.196 -5.332 1.00 0.00 C ATOM 611 O PRO A 38 10.615 -0.868 -5.297 1.00 0.00 O ATOM 612 CB PRO A 38 13.499 -1.760 -7.093 1.00 0.00 C ATOM 613 CG PRO A 38 12.930 -1.221 -8.360 1.00 0.00 C ATOM 614 CD PRO A 38 11.734 -2.077 -8.674 1.00 0.00 C ATOM 0 HA PRO A 38 12.496 -3.138 -5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.036 -0.989 -6.541 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.208 -2.565 -7.288 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.643 -0.176 -8.245 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.663 -1.263 -9.166 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.950 -1.505 -9.171 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.994 -2.904 -9.335 1.00 0.00 H new ATOM 622 N TYR A 39 12.724 -0.657 -4.544 1.00 0.00 N ATOM 623 CA TYR A 39 12.389 0.373 -3.568 1.00 0.00 C ATOM 624 C TYR A 39 12.384 1.755 -4.215 1.00 0.00 C ATOM 625 O TYR A 39 11.624 2.637 -3.814 1.00 0.00 O ATOM 626 CB TYR A 39 13.383 0.346 -2.406 1.00 0.00 C ATOM 627 CG TYR A 39 13.060 1.337 -1.310 1.00 0.00 C ATOM 628 CD1 TYR A 39 11.941 1.170 -0.503 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.872 2.440 -1.082 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.641 2.073 0.498 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.581 3.348 -0.082 1.00 0.00 C ATOM 632 CZ TYR A 39 12.465 3.160 0.705 1.00 0.00 C ATOM 633 OH TYR A 39 12.170 4.062 1.702 1.00 0.00 O ATOM 0 H TYR A 39 13.710 -0.916 -4.562 1.00 0.00 H new ATOM 0 HA TYR A 39 11.389 0.166 -3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.406 -0.658 -1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.382 0.553 -2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.295 0.319 -0.661 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.747 2.591 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.766 1.929 1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 39 14.224 4.200 0.082 1.00 0.00 H new ATOM 0 HH TYR A 39 12.850 4.768 1.716 1.00 0.00 H new ATOM 643 N ASP A 40 13.235 1.934 -5.219 1.00 0.00 N ATOM 644 CA ASP A 40 13.329 3.207 -5.924 1.00 0.00 C ATOM 645 C ASP A 40 12.135 3.402 -6.854 1.00 0.00 C ATOM 646 O ASP A 40 11.892 4.505 -7.343 1.00 0.00 O ATOM 647 CB ASP A 40 14.631 3.278 -6.723 1.00 0.00 C ATOM 648 CG ASP A 40 15.855 3.345 -5.832 1.00 0.00 C ATOM 649 OD1 ASP A 40 16.181 2.323 -5.192 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.488 4.420 -5.774 1.00 0.00 O ATOM 0 H ASP A 40 13.870 1.214 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 40 13.324 4.006 -5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.704 2.404 -7.371 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.609 4.154 -7.371 1.00 0.00 H new ATOM 655 N GLN A 41 11.396 2.324 -7.093 1.00 0.00 N ATOM 656 CA GLN A 41 10.229 2.377 -7.966 1.00 0.00 C ATOM 657 C GLN A 41 8.945 2.497 -7.152 1.00 0.00 C ATOM 658 O GLN A 41 7.898 2.874 -7.677 1.00 0.00 O ATOM 659 CB GLN A 41 10.171 1.131 -8.851 1.00 0.00 C ATOM 660 CG GLN A 41 10.906 1.288 -10.172 1.00 0.00 C ATOM 661 CD GLN A 41 10.334 0.409 -11.267 1.00 0.00 C ATOM 662 OE1 GLN A 41 9.171 0.549 -11.647 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.150 -0.504 -11.781 1.00 0.00 N ATOM 0 H GLN A 41 11.584 1.404 -6.695 1.00 0.00 H new ATOM 0 HA GLN A 41 10.320 3.260 -8.599 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.597 0.288 -8.306 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.128 0.887 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.860 2.330 -10.487 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.959 1.044 -10.029 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.106 -0.585 -11.436 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.820 -1.124 -12.521 1.00 0.00 H new ATOM 672 N ALA A 42 9.034 2.175 -5.866 1.00 0.00 N ATOM 673 CA ALA A 42 7.879 2.248 -4.978 1.00 0.00 C ATOM 674 C ALA A 42 6.993 3.439 -5.328 1.00 0.00 C ATOM 675 O ALA A 42 7.473 4.456 -5.827 1.00 0.00 O ATOM 676 CB ALA A 42 8.333 2.332 -3.528 1.00 0.00 C ATOM 0 H ALA A 42 9.893 1.861 -5.415 1.00 0.00 H new ATOM 0 HA ALA A 42 7.291 1.340 -5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.461 2.386 -2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.919 1.447 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.945 3.223 -3.389 1.00 0.00 H new ATOM 682 N SER A 43 5.698 3.304 -5.063 1.00 0.00 N ATOM 683 CA SER A 43 4.743 4.368 -5.354 1.00 0.00 C ATOM 684 C SER A 43 3.792 4.581 -4.180 1.00 0.00 C ATOM 685 O SER A 43 3.567 3.674 -3.378 1.00 0.00 O ATOM 686 CB SER A 43 3.947 4.036 -6.617 1.00 0.00 C ATOM 687 OG SER A 43 3.390 5.206 -7.191 1.00 0.00 O ATOM 0 H SER A 43 5.285 2.469 -4.647 1.00 0.00 H new ATOM 0 HA SER A 43 5.302 5.289 -5.517 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.597 3.545 -7.342 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.151 3.332 -6.374 1.00 0.00 H new ATOM 0 HG SER A 43 2.888 4.967 -7.998 1.00 0.00 H new ATOM 693 N TRP A 44 3.238 5.784 -4.087 1.00 0.00 N ATOM 694 CA TRP A 44 2.310 6.116 -3.011 1.00 0.00 C ATOM 695 C TRP A 44 0.883 5.735 -3.386 1.00 0.00 C ATOM 696 O TRP A 44 0.468 5.901 -4.533 1.00 0.00 O ATOM 697 CB TRP A 44 2.385 7.610 -2.690 1.00 0.00 C ATOM 698 CG TRP A 44 3.478 7.956 -1.724 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.703 8.479 -2.026 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.445 7.802 -0.301 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.434 8.659 -0.876 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.684 8.252 0.195 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.489 7.329 0.602 1.00 0.00 C ATOM 704 CZ2 TRP A 44 4.989 8.241 1.554 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.794 7.319 1.950 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.035 7.773 2.415 1.00 0.00 C ATOM 0 H TRP A 44 3.414 6.545 -4.742 1.00 0.00 H new ATOM 0 HA TRP A 44 2.597 5.546 -2.127 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.538 8.166 -3.615 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.429 7.934 -2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.047 8.716 -3.022 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.381 9.035 -0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.529 6.978 0.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.945 8.590 1.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.063 6.955 2.657 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.243 7.753 3.475 1.00 0.00 H new ATOM 717 N GLU A 45 0.136 5.224 -2.412 1.00 0.00 N ATOM 718 CA GLU A 45 -1.246 4.819 -2.642 1.00 0.00 C ATOM 719 C GLU A 45 -2.121 5.164 -1.441 1.00 0.00 C ATOM 720 O GLU A 45 -1.834 4.762 -0.314 1.00 0.00 O ATOM 721 CB GLU A 45 -1.320 3.317 -2.926 1.00 0.00 C ATOM 722 CG GLU A 45 -0.464 2.877 -4.102 1.00 0.00 C ATOM 723 CD GLU A 45 -1.016 3.347 -5.434 1.00 0.00 C ATOM 724 OE1 GLU A 45 -1.783 4.333 -5.444 1.00 0.00 O ATOM 725 OE2 GLU A 45 -0.681 2.729 -6.466 1.00 0.00 O ATOM 0 H GLU A 45 0.464 5.081 -1.457 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.618 5.364 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.007 2.772 -2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.357 3.043 -3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.547 3.264 -3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.391 1.789 -4.107 1.00 0.00 H new ATOM 732 N SER A 46 -3.190 5.913 -1.692 1.00 0.00 N ATOM 733 CA SER A 46 -4.106 6.317 -0.631 1.00 0.00 C ATOM 734 C SER A 46 -4.528 5.116 0.209 1.00 0.00 C ATOM 735 O SER A 46 -4.206 3.974 -0.117 1.00 0.00 O ATOM 736 CB SER A 46 -5.341 6.997 -1.226 1.00 0.00 C ATOM 737 OG SER A 46 -6.284 7.314 -0.217 1.00 0.00 O ATOM 0 H SER A 46 -3.443 6.252 -2.620 1.00 0.00 H new ATOM 0 HA SER A 46 -3.586 7.025 0.014 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.043 7.906 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.801 6.341 -1.965 1.00 0.00 H new ATOM 0 HG SER A 46 -7.063 7.749 -0.622 1.00 0.00 H new ATOM 743 N GLU A 47 -5.251 5.384 1.292 1.00 0.00 N ATOM 744 CA GLU A 47 -5.717 4.325 2.180 1.00 0.00 C ATOM 745 C GLU A 47 -7.043 3.749 1.691 1.00 0.00 C ATOM 746 O GLU A 47 -7.673 2.944 2.377 1.00 0.00 O ATOM 747 CB GLU A 47 -5.875 4.857 3.606 1.00 0.00 C ATOM 748 CG GLU A 47 -6.970 5.901 3.748 1.00 0.00 C ATOM 749 CD GLU A 47 -7.468 6.032 5.174 1.00 0.00 C ATOM 750 OE1 GLU A 47 -7.959 5.026 5.727 1.00 0.00 O ATOM 751 OE2 GLU A 47 -7.368 7.143 5.737 1.00 0.00 O ATOM 0 H GLU A 47 -5.527 6.324 1.575 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.972 3.530 2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.091 4.023 4.274 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.928 5.289 3.931 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.593 6.866 3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.805 5.638 3.098 1.00 0.00 H new ATOM 758 N ASP A 48 -7.459 4.166 0.500 1.00 0.00 N ATOM 759 CA ASP A 48 -8.709 3.692 -0.082 1.00 0.00 C ATOM 760 C ASP A 48 -8.450 2.578 -1.091 1.00 0.00 C ATOM 761 O ASP A 48 -9.294 1.705 -1.298 1.00 0.00 O ATOM 762 CB ASP A 48 -9.452 4.846 -0.757 1.00 0.00 C ATOM 763 CG ASP A 48 -10.487 4.364 -1.755 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.499 3.773 -1.323 1.00 0.00 O ATOM 765 OD2 ASP A 48 -10.284 4.578 -2.968 1.00 0.00 O ATOM 0 H ASP A 48 -6.949 4.831 -0.081 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.327 3.293 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.941 5.454 0.004 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.733 5.489 -1.265 1.00 0.00 H new ATOM 770 N VAL A 49 -7.279 2.615 -1.718 1.00 0.00 N ATOM 771 CA VAL A 49 -6.909 1.609 -2.706 1.00 0.00 C ATOM 772 C VAL A 49 -7.180 0.202 -2.186 1.00 0.00 C ATOM 773 O VAL A 49 -6.960 -0.089 -1.011 1.00 0.00 O ATOM 774 CB VAL A 49 -5.422 1.723 -3.094 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.221 2.830 -4.117 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.567 1.964 -1.859 1.00 0.00 C ATOM 0 H VAL A 49 -6.570 3.331 -1.559 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.522 1.792 -3.588 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.108 0.782 -3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.165 2.896 -4.379 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.804 2.609 -5.011 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.550 3.780 -3.695 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.520 2.042 -2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.879 2.890 -1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.689 1.133 -1.164 1.00 0.00 H new ATOM 786 N GLU A 50 -7.660 -0.668 -3.069 1.00 0.00 N ATOM 787 CA GLU A 50 -7.962 -2.046 -2.698 1.00 0.00 C ATOM 788 C GLU A 50 -6.889 -2.997 -3.220 1.00 0.00 C ATOM 789 O GLU A 50 -6.830 -3.286 -4.416 1.00 0.00 O ATOM 790 CB GLU A 50 -9.332 -2.455 -3.242 1.00 0.00 C ATOM 791 CG GLU A 50 -9.401 -2.480 -4.760 1.00 0.00 C ATOM 792 CD GLU A 50 -10.826 -2.465 -5.279 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.410 -3.556 -5.444 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.357 -1.360 -5.520 1.00 0.00 O ATOM 0 H GLU A 50 -7.848 -0.443 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.979 -2.108 -1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.585 -3.443 -2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.085 -1.764 -2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.864 -1.619 -5.159 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.893 -3.371 -5.129 1.00 0.00 H new ATOM 801 N ILE A 51 -6.045 -3.481 -2.316 1.00 0.00 N ATOM 802 CA ILE A 51 -4.975 -4.400 -2.685 1.00 0.00 C ATOM 803 C ILE A 51 -4.995 -5.647 -1.808 1.00 0.00 C ATOM 804 O ILE A 51 -5.543 -5.634 -0.706 1.00 0.00 O ATOM 805 CB ILE A 51 -3.593 -3.730 -2.573 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.591 -2.390 -3.313 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.513 -4.648 -3.125 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.645 -1.372 -2.715 1.00 0.00 C ATOM 0 H ILE A 51 -6.081 -3.252 -1.323 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.148 -4.685 -3.723 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.380 -3.543 -1.521 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.318 -2.560 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.601 -1.981 -3.310 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.542 -4.160 -3.039 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.503 -5.579 -2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.719 -4.863 -4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.695 -0.447 -3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.930 -1.173 -1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.627 -1.761 -2.742 1.00 0.00 H new ATOM 820 N GLN A 52 -4.393 -6.723 -2.304 1.00 0.00 N ATOM 821 CA GLN A 52 -4.341 -7.978 -1.564 1.00 0.00 C ATOM 822 C GLN A 52 -3.806 -7.757 -0.153 1.00 0.00 C ATOM 823 O GLN A 52 -2.758 -7.139 0.035 1.00 0.00 O ATOM 824 CB GLN A 52 -3.464 -8.993 -2.300 1.00 0.00 C ATOM 825 CG GLN A 52 -3.881 -10.437 -2.071 1.00 0.00 C ATOM 826 CD GLN A 52 -5.087 -10.835 -2.899 1.00 0.00 C ATOM 827 OE1 GLN A 52 -5.462 -10.140 -3.844 1.00 0.00 O ATOM 828 NE2 GLN A 52 -5.701 -11.959 -2.549 1.00 0.00 N ATOM 0 H GLN A 52 -3.935 -6.751 -3.215 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.356 -8.369 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.495 -8.780 -3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.430 -8.867 -1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.046 -11.095 -2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.106 -10.583 -1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.356 -12.504 -1.759 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.518 -12.278 -3.070 1.00 0.00 H new ATOM 837 N ASP A 53 -4.534 -8.264 0.836 1.00 0.00 N ATOM 838 CA ASP A 53 -4.132 -8.122 2.231 1.00 0.00 C ATOM 839 C ASP A 53 -3.665 -6.699 2.520 1.00 0.00 C ATOM 840 O ASP A 53 -2.720 -6.487 3.279 1.00 0.00 O ATOM 841 CB ASP A 53 -3.019 -9.115 2.567 1.00 0.00 C ATOM 842 CG ASP A 53 -1.909 -9.112 1.535 1.00 0.00 C ATOM 843 OD1 ASP A 53 -2.007 -9.882 0.556 1.00 0.00 O ATOM 844 OD2 ASP A 53 -0.943 -8.339 1.705 1.00 0.00 O ATOM 0 H ASP A 53 -5.405 -8.777 0.698 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.999 -8.335 2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.603 -8.872 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.440 -10.118 2.640 1.00 0.00 H new ATOM 849 N TYR A 54 -4.334 -5.727 1.910 1.00 0.00 N ATOM 850 CA TYR A 54 -3.986 -4.324 2.098 1.00 0.00 C ATOM 851 C TYR A 54 -4.341 -3.859 3.508 1.00 0.00 C ATOM 852 O TYR A 54 -3.534 -3.223 4.185 1.00 0.00 O ATOM 853 CB TYR A 54 -4.706 -3.454 1.066 1.00 0.00 C ATOM 854 CG TYR A 54 -4.261 -2.009 1.076 1.00 0.00 C ATOM 855 CD1 TYR A 54 -2.928 -1.673 1.279 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.174 -0.980 0.881 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.518 -0.354 1.289 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.772 0.342 0.888 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.443 0.650 1.093 1.00 0.00 C ATOM 860 OH TYR A 54 -3.038 1.965 1.101 1.00 0.00 O ATOM 0 H TYR A 54 -5.121 -5.885 1.281 1.00 0.00 H new ATOM 0 HA TYR A 54 -2.909 -4.222 1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.539 -3.870 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.779 -3.496 1.253 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.200 -2.456 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.215 -1.217 0.721 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.478 -0.110 1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.494 1.130 0.734 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.722 2.521 0.673 1.00 0.00 H new ATOM 870 N ASP A 55 -5.553 -4.183 3.942 1.00 0.00 N ATOM 871 CA ASP A 55 -6.017 -3.802 5.271 1.00 0.00 C ATOM 872 C ASP A 55 -5.166 -4.460 6.353 1.00 0.00 C ATOM 873 O ASP A 55 -4.891 -3.860 7.393 1.00 0.00 O ATOM 874 CB ASP A 55 -7.485 -4.189 5.454 1.00 0.00 C ATOM 875 CG ASP A 55 -8.378 -3.593 4.383 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.413 -2.351 4.264 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.043 -4.370 3.665 1.00 0.00 O ATOM 0 H ASP A 55 -6.233 -4.709 3.393 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.921 -2.720 5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.576 -5.275 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.826 -3.856 6.434 1.00 0.00 H new ATOM 882 N LEU A 56 -4.752 -5.697 6.102 1.00 0.00 N ATOM 883 CA LEU A 56 -3.933 -6.438 7.055 1.00 0.00 C ATOM 884 C LEU A 56 -2.604 -5.730 7.296 1.00 0.00 C ATOM 885 O LEU A 56 -2.192 -5.533 8.440 1.00 0.00 O ATOM 886 CB LEU A 56 -3.683 -7.859 6.545 1.00 0.00 C ATOM 887 CG LEU A 56 -4.894 -8.791 6.534 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.456 -10.234 6.337 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.691 -8.646 7.823 1.00 0.00 C ATOM 0 H LEU A 56 -4.970 -6.208 5.247 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.473 -6.488 8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.290 -7.795 5.530 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.906 -8.313 7.160 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.536 -8.510 5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.332 -10.883 6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.929 -10.328 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.792 -10.527 7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.550 -9.317 7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.057 -8.900 8.673 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.037 -7.617 7.923 1.00 0.00 H new ATOM 901 N PHE A 57 -1.937 -5.348 6.212 1.00 0.00 N ATOM 902 CA PHE A 57 -0.655 -4.661 6.305 1.00 0.00 C ATOM 903 C PHE A 57 -0.789 -3.366 7.102 1.00 0.00 C ATOM 904 O PHE A 57 -0.125 -3.180 8.123 1.00 0.00 O ATOM 905 CB PHE A 57 -0.111 -4.358 4.908 1.00 0.00 C ATOM 906 CG PHE A 57 0.612 -5.517 4.282 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.007 -6.760 4.191 1.00 0.00 C ATOM 908 CD2 PHE A 57 1.896 -5.363 3.786 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.669 -7.828 3.616 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.563 -6.427 3.210 1.00 0.00 C ATOM 911 CZ PHE A 57 1.950 -7.662 3.125 1.00 0.00 C ATOM 0 H PHE A 57 -2.264 -5.503 5.258 1.00 0.00 H new ATOM 0 HA PHE A 57 0.043 -5.317 6.824 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.937 -4.063 4.261 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.567 -3.506 4.967 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.994 -6.896 4.574 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.381 -4.400 3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.186 -8.792 3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.564 -6.293 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.470 -8.495 2.676 1.00 0.00 H new ATOM 921 N LYS A 58 -1.651 -2.473 6.629 1.00 0.00 N ATOM 922 CA LYS A 58 -1.874 -1.196 7.295 1.00 0.00 C ATOM 923 C LYS A 58 -2.122 -1.397 8.787 1.00 0.00 C ATOM 924 O LYS A 58 -1.616 -0.641 9.616 1.00 0.00 O ATOM 925 CB LYS A 58 -3.063 -0.468 6.663 1.00 0.00 C ATOM 926 CG LYS A 58 -2.940 -0.295 5.159 1.00 0.00 C ATOM 927 CD LYS A 58 -4.298 -0.353 4.479 1.00 0.00 C ATOM 928 CE LYS A 58 -4.946 1.022 4.411 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.323 1.524 5.761 1.00 0.00 N ATOM 0 H LYS A 58 -2.208 -2.611 5.785 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.977 -0.589 7.172 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.976 -1.021 6.883 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.165 0.513 7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.462 0.660 4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.295 -1.075 4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.185 -0.753 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -4.950 -1.037 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.258 1.725 3.941 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.834 0.975 3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.246 2.001 5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.383 0.725 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.604 2.197 6.094 1.00 0.00 H new ATOM 943 N GLN A 59 -2.903 -2.420 9.120 1.00 0.00 N ATOM 944 CA GLN A 59 -3.216 -2.719 10.512 1.00 0.00 C ATOM 945 C GLN A 59 -1.966 -3.150 11.272 1.00 0.00 C ATOM 946 O GLN A 59 -1.844 -2.911 12.473 1.00 0.00 O ATOM 947 CB GLN A 59 -4.280 -3.815 10.593 1.00 0.00 C ATOM 948 CG GLN A 59 -4.601 -4.247 12.015 1.00 0.00 C ATOM 949 CD GLN A 59 -5.707 -3.420 12.640 1.00 0.00 C ATOM 950 OE1 GLN A 59 -6.630 -2.979 11.956 1.00 0.00 O ATOM 951 NE2 GLN A 59 -5.618 -3.205 13.948 1.00 0.00 N ATOM 0 H GLN A 59 -3.330 -3.055 8.445 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.603 -1.811 10.974 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.193 -3.460 10.115 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.940 -4.682 10.027 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.894 -5.297 12.014 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.702 -4.167 12.627 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -4.835 -3.590 14.476 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.333 -2.655 14.424 1.00 0.00 H new ATOM 960 N SER A 60 -1.039 -3.785 10.562 1.00 0.00 N ATOM 961 CA SER A 60 0.201 -4.253 11.171 1.00 0.00 C ATOM 962 C SER A 60 1.168 -3.094 11.395 1.00 0.00 C ATOM 963 O SER A 60 1.422 -2.695 12.532 1.00 0.00 O ATOM 964 CB SER A 60 0.859 -5.316 10.287 1.00 0.00 C ATOM 965 OG SER A 60 0.262 -6.585 10.487 1.00 0.00 O ATOM 0 H SER A 60 -1.123 -3.987 9.566 1.00 0.00 H new ATOM 0 HA SER A 60 -0.042 -4.693 12.138 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.769 -5.029 9.239 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.924 -5.372 10.512 1.00 0.00 H new ATOM 0 HG SER A 60 0.698 -7.246 9.910 1.00 0.00 H new ATOM 971 N TYR A 61 1.703 -2.558 10.304 1.00 0.00 N ATOM 972 CA TYR A 61 2.643 -1.447 10.381 1.00 0.00 C ATOM 973 C TYR A 61 2.275 -0.499 11.518 1.00 0.00 C ATOM 974 O TYR A 61 3.142 -0.026 12.252 1.00 0.00 O ATOM 975 CB TYR A 61 2.671 -0.683 9.056 1.00 0.00 C ATOM 976 CG TYR A 61 3.541 0.553 9.088 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.924 0.457 8.994 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.980 1.818 9.211 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.722 1.584 9.023 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.770 2.951 9.240 1.00 0.00 C ATOM 981 CZ TYR A 61 5.141 2.828 9.146 1.00 0.00 C ATOM 982 OH TYR A 61 5.933 3.953 9.175 1.00 0.00 O ATOM 0 H TYR A 61 1.502 -2.875 9.356 1.00 0.00 H new ATOM 0 HA TYR A 61 3.634 -1.856 10.579 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.028 -1.348 8.270 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.654 -0.394 8.791 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.383 -0.516 8.897 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.907 1.917 9.285 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.795 1.491 8.950 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.317 3.927 9.336 1.00 0.00 H new ATOM 0 HH TYR A 61 5.368 4.749 9.265 1.00 0.00 H new ATOM 992 N TRP A 62 0.982 -0.228 11.658 1.00 0.00 N ATOM 993 CA TRP A 62 0.498 0.663 12.707 1.00 0.00 C ATOM 994 C TRP A 62 0.909 0.155 14.085 1.00 0.00 C ATOM 995 O TRP A 62 1.603 0.847 14.828 1.00 0.00 O ATOM 996 CB TRP A 62 -1.025 0.793 12.631 1.00 0.00 C ATOM 997 CG TRP A 62 -1.481 1.921 11.757 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.387 1.853 10.737 1.00 0.00 C ATOM 999 CD2 TRP A 62 -1.053 3.286 11.825 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.547 3.093 10.167 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.740 3.989 10.817 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.156 3.982 12.641 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.557 5.353 10.604 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 0.024 5.335 12.428 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.673 6.010 11.417 1.00 0.00 C ATOM 0 H TRP A 62 0.251 -0.612 11.059 1.00 0.00 H new ATOM 0 HA TRP A 62 0.948 1.644 12.553 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.444 -0.141 12.255 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.421 0.939 13.636 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -2.902 0.957 10.425 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.166 3.311 9.386 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.386 3.471 13.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -2.094 5.874 9.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.715 5.883 13.052 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.510 7.068 11.277 1.00 0.00 H new ATOM 1016 N ASN A 63 0.475 -1.056 14.418 1.00 0.00 N ATOM 1017 CA ASN A 63 0.799 -1.655 15.708 1.00 0.00 C ATOM 1018 C ASN A 63 2.308 -1.687 15.930 1.00 0.00 C ATOM 1019 O ASN A 63 2.801 -1.263 16.976 1.00 0.00 O ATOM 1020 CB ASN A 63 0.230 -3.073 15.792 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.284 -3.084 15.890 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.855 -2.656 16.893 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -1.940 -3.575 14.845 1.00 0.00 N ATOM 0 H ASN A 63 -0.101 -1.641 13.813 1.00 0.00 H new ATOM 0 HA ASN A 63 0.348 -1.042 16.488 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.539 -3.638 14.912 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.651 -3.580 16.660 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -2.959 -3.608 14.853 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.424 -3.919 14.035 1.00 0.00 H new ATOM 1030 N HIS A 64 3.036 -2.191 14.939 1.00 0.00 N ATOM 1031 CA HIS A 64 4.489 -2.277 15.025 1.00 0.00 C ATOM 1032 C HIS A 64 5.149 -1.271 14.087 1.00 0.00 C ATOM 1033 O HIS A 64 5.110 -1.427 12.866 1.00 0.00 O ATOM 1034 CB HIS A 64 4.959 -3.692 14.685 1.00 0.00 C ATOM 1035 CG HIS A 64 4.529 -4.721 15.685 1.00 0.00 C ATOM 1036 ND1 HIS A 64 4.416 -6.062 15.383 1.00 0.00 N ATOM 1037 CD2 HIS A 64 4.186 -4.600 16.989 1.00 0.00 C ATOM 1038 CE1 HIS A 64 4.020 -6.721 16.458 1.00 0.00 C ATOM 1039 NE2 HIS A 64 3.874 -5.857 17.446 1.00 0.00 N ATOM 0 H HIS A 64 2.643 -2.546 14.067 1.00 0.00 H new ATOM 0 HA HIS A 64 4.782 -2.041 16.048 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.574 -3.968 13.703 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.047 -3.698 14.614 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.162 -3.685 17.563 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.845 -7.785 16.518 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.578 -6.086 18.395 1.00 0.00 H new