USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 HIS : no HD1:sc= -2.94 K(o=-3.1,f=-6.7!) USER MOD Set 1.2: A 46 SER OG : rot 180:sc= -0.109 USER MOD Set 2.1: A 20 HIS : no HD1:sc= 0.222 K(o=0.56,f=-0.76) USER MOD Set 2.2: A 61 TYR OH : rot 177:sc= 0.334 USER MOD Single : A 12 MET CE :methyl -177:sc= -0.245 (180deg=-0.252) USER MOD Single : A 13 MET CE :methyl 134:sc= -1.5 (180deg=-4.36!) USER MOD Single : A 15 HIS : no HD1:sc= -1.9 X(o=-1.9,f=-1.8) USER MOD Single : A 19 ASN : amide:sc= 0.768 K(o=0.77,f=-4.8!) 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+ 164:sc= -0.0256 (180deg=-0.229) USER MOD Single : A 27 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.0035) USER MOD Single : A 30 TYR OH : rot 15:sc= 1.66! USER MOD Single : A 33 LYS NZ :NH3+ 140:sc= -0.65 (180deg=-1.52!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 43 SER OG : rot 25:sc= 0.00186 USER MOD Single : A 52 GLN : amide:sc=-0.00599 X(o=-0.006,f=-0.006) USER MOD Single : A 54 TYR OH : rot 156:sc= 1.17 USER MOD Single : A 58 LYS NZ :NH3+ -147:sc= -0.443 (180deg=-2.1!) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 60 SER OG : rot 81:sc= 0.0423 USER MOD Single : A 63 ASN : amide:sc= 0.866 K(o=0.87,f=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 -0.446 -8.183 -8.338 1.00 0.00 N ATOM 142 CA MET A 12 0.169 -7.102 -7.576 1.00 0.00 C ATOM 143 C MET A 12 0.227 -7.449 -6.091 1.00 0.00 C ATOM 144 O MET A 12 -0.781 -7.823 -5.492 1.00 0.00 O ATOM 145 CB MET A 12 -0.609 -5.800 -7.777 1.00 0.00 C ATOM 146 CG MET A 12 -0.114 -4.973 -8.952 1.00 0.00 C ATOM 147 SD MET A 12 1.534 -4.294 -8.679 1.00 0.00 S ATOM 148 CE MET A 12 1.267 -2.574 -9.102 1.00 0.00 C ATOM 0 HA MET A 12 1.187 -6.968 -7.940 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.663 -6.035 -7.927 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.542 -5.202 -6.868 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.103 -5.593 -9.849 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.813 -4.157 -9.137 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.210 -2.032 -9.034 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.881 -2.505 -10.119 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.547 -2.137 -8.410 1.00 0.00 H new ATOM 158 N MET A 13 1.412 -7.321 -5.504 1.00 0.00 N ATOM 159 CA MET A 13 1.600 -7.621 -4.089 1.00 0.00 C ATOM 160 C MET A 13 2.146 -6.407 -3.345 1.00 0.00 C ATOM 161 O MET A 13 2.600 -5.442 -3.961 1.00 0.00 O ATOM 162 CB MET A 13 2.549 -8.808 -3.919 1.00 0.00 C ATOM 163 CG MET A 13 2.294 -9.936 -4.905 1.00 0.00 C ATOM 164 SD MET A 13 3.791 -10.857 -5.309 1.00 0.00 S ATOM 165 CE MET A 13 4.714 -9.621 -6.218 1.00 0.00 C ATOM 0 H MET A 13 2.256 -7.012 -5.986 1.00 0.00 H new ATOM 0 HA MET A 13 0.629 -7.879 -3.665 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.576 -8.461 -4.034 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.455 -9.195 -2.904 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.554 -10.618 -4.487 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.867 -9.524 -5.820 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.746 -9.606 -5.866 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.696 -9.862 -7.281 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.263 -8.641 -6.061 1.00 0.00 H new ATOM 175 N ILE A 14 2.100 -6.461 -2.018 1.00 0.00 N ATOM 176 CA ILE A 14 2.591 -5.366 -1.191 1.00 0.00 C ATOM 177 C ILE A 14 3.739 -5.825 -0.297 1.00 0.00 C ATOM 178 O ILE A 14 3.518 -6.414 0.762 1.00 0.00 O ATOM 179 CB ILE A 14 1.472 -4.780 -0.310 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.298 -4.322 -1.177 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.005 -3.624 0.523 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.685 -3.437 -0.444 1.00 0.00 C ATOM 0 H ILE A 14 1.727 -7.252 -1.493 1.00 0.00 H new ATOM 0 HA ILE A 14 2.949 -4.593 -1.871 1.00 0.00 H new ATOM 0 HB ILE A 14 1.118 -5.557 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.684 -3.783 -2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.227 -5.199 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.203 -3.220 1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.812 -3.979 1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.383 -2.843 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.491 -3.150 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.100 -3.980 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.174 -2.542 -0.089 1.00 0.00 H new ATOM 194 N HIS A 15 4.965 -5.549 -0.730 1.00 0.00 N ATOM 195 CA HIS A 15 6.149 -5.930 0.032 1.00 0.00 C ATOM 196 C HIS A 15 6.010 -5.518 1.494 1.00 0.00 C ATOM 197 O HIS A 15 5.949 -6.365 2.385 1.00 0.00 O ATOM 198 CB HIS A 15 7.399 -5.292 -0.574 1.00 0.00 C ATOM 199 CG HIS A 15 8.679 -5.862 -0.045 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.805 -6.031 -0.822 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.007 -6.302 1.192 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.771 -6.551 -0.086 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.313 -6.726 1.141 1.00 0.00 N ATOM 0 H HIS A 15 5.165 -5.063 -1.604 1.00 0.00 H new ATOM 0 HA HIS A 15 6.246 -7.015 -0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.374 -5.420 -1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.380 -4.220 -0.379 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.362 -6.317 2.058 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.766 -6.792 -0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.842 -7.113 1.922 1.00 0.00 H new ATOM 212 N ARG A 16 5.960 -4.211 1.733 1.00 0.00 N ATOM 213 CA ARG A 16 5.831 -3.686 3.087 1.00 0.00 C ATOM 214 C ARG A 16 5.579 -2.181 3.065 1.00 0.00 C ATOM 215 O ARG A 16 6.085 -1.471 2.196 1.00 0.00 O ATOM 216 CB ARG A 16 7.091 -3.992 3.898 1.00 0.00 C ATOM 217 CG ARG A 16 8.340 -3.312 3.361 1.00 0.00 C ATOM 218 CD ARG A 16 9.462 -3.318 4.388 1.00 0.00 C ATOM 219 NE ARG A 16 10.773 -3.145 3.767 1.00 0.00 N ATOM 220 CZ ARG A 16 11.916 -3.464 4.364 1.00 0.00 C ATOM 221 NH1 ARG A 16 11.910 -3.970 5.589 1.00 0.00 N ATOM 222 NH2 ARG A 16 13.069 -3.278 3.734 1.00 0.00 N ATOM 0 H ARG A 16 6.007 -3.497 1.006 1.00 0.00 H new ATOM 0 HA ARG A 16 4.977 -4.173 3.559 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.933 -3.680 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.252 -5.070 3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.671 -3.820 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.105 -2.285 3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.295 -2.520 5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.443 -4.258 4.940 1.00 0.00 H new ATOM 0 HE ARG A 16 10.813 -2.758 2.824 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.026 -4.116 6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.790 -4.214 6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.078 -2.890 2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.946 -3.523 4.193 1.00 0.00 H new ATOM 236 N ILE A 17 4.795 -1.704 4.026 1.00 0.00 N ATOM 237 CA ILE A 17 4.478 -0.284 4.117 1.00 0.00 C ATOM 238 C ILE A 17 5.724 0.540 4.421 1.00 0.00 C ATOM 239 O ILE A 17 6.098 0.715 5.581 1.00 0.00 O ATOM 240 CB ILE A 17 3.419 -0.012 5.202 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.057 -0.555 4.763 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.332 1.478 5.495 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.042 -0.617 5.884 1.00 0.00 C ATOM 0 H ILE A 17 4.368 -2.279 4.752 1.00 0.00 H new ATOM 0 HA ILE A 17 4.078 0.012 3.147 1.00 0.00 H new ATOM 0 HB ILE A 17 3.716 -0.525 6.116 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.665 0.073 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.190 -1.554 4.348 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.579 1.654 6.264 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.300 1.837 5.845 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.054 2.012 4.586 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.101 -1.011 5.501 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.413 -1.268 6.675 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.880 0.384 6.284 1.00 0.00 H new ATOM 255 N LEU A 18 6.363 1.045 3.372 1.00 0.00 N ATOM 256 CA LEU A 18 7.568 1.854 3.526 1.00 0.00 C ATOM 257 C LEU A 18 7.334 2.997 4.508 1.00 0.00 C ATOM 258 O LEU A 18 8.109 3.192 5.444 1.00 0.00 O ATOM 259 CB LEU A 18 8.008 2.412 2.171 1.00 0.00 C ATOM 260 CG LEU A 18 8.002 1.424 1.004 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.445 2.110 -0.278 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.897 0.232 1.310 1.00 0.00 C ATOM 0 H LEU A 18 6.067 0.909 2.405 1.00 0.00 H new ATOM 0 HA LEU A 18 8.357 1.215 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.357 3.248 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.016 2.813 2.276 1.00 0.00 H new ATOM 0 HG LEU A 18 6.983 1.062 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.435 1.391 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.764 2.930 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.455 2.501 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.881 -0.461 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.918 0.577 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.535 -0.275 2.204 1.00 0.00 H new ATOM 274 N ASN A 19 6.260 3.748 4.290 1.00 0.00 N ATOM 275 CA ASN A 19 5.923 4.871 5.157 1.00 0.00 C ATOM 276 C ASN A 19 4.471 5.296 4.958 1.00 0.00 C ATOM 277 O ASN A 19 3.735 4.685 4.182 1.00 0.00 O ATOM 278 CB ASN A 19 6.855 6.053 4.881 1.00 0.00 C ATOM 279 CG ASN A 19 7.076 6.914 6.110 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.244 7.755 6.449 1.00 0.00 O ATOM 281 ND2 ASN A 19 8.202 6.707 6.783 1.00 0.00 N ATOM 0 H ASN A 19 5.608 3.599 3.520 1.00 0.00 H new ATOM 0 HA ASN A 19 6.050 4.550 6.191 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.815 5.680 4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.435 6.665 4.083 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.405 7.256 7.618 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.863 5.999 6.465 1.00 0.00 H new ATOM 288 N HIS A 20 4.066 6.348 5.663 1.00 0.00 N ATOM 289 CA HIS A 20 2.703 6.856 5.563 1.00 0.00 C ATOM 290 C HIS A 20 2.692 8.381 5.535 1.00 0.00 C ATOM 291 O HIS A 20 3.529 9.029 6.164 1.00 0.00 O ATOM 292 CB HIS A 20 1.860 6.350 6.734 1.00 0.00 C ATOM 293 CG HIS A 20 2.090 7.105 8.007 1.00 0.00 C ATOM 294 ND1 HIS A 20 3.090 6.785 8.902 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.443 8.171 8.534 1.00 0.00 C ATOM 296 CE1 HIS A 20 3.047 7.621 9.923 1.00 0.00 C ATOM 297 NE2 HIS A 20 2.057 8.473 9.724 1.00 0.00 N ATOM 0 H HIS A 20 4.662 6.865 6.309 1.00 0.00 H new ATOM 0 HA HIS A 20 2.273 6.490 4.631 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.805 6.416 6.467 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.081 5.296 6.901 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.600 8.688 8.099 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.709 7.610 10.776 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.792 9.232 10.352 1.00 0.00 H new ATOM 306 N SER A 21 1.741 8.948 4.800 1.00 0.00 N ATOM 307 CA SER A 21 1.624 10.397 4.686 1.00 0.00 C ATOM 308 C SER A 21 0.179 10.807 4.423 1.00 0.00 C ATOM 309 O SER A 21 -0.450 10.337 3.474 1.00 0.00 O ATOM 310 CB SER A 21 2.526 10.916 3.564 1.00 0.00 C ATOM 311 OG SER A 21 2.123 12.207 3.141 1.00 0.00 O ATOM 0 H SER A 21 1.040 8.426 4.274 1.00 0.00 H new ATOM 0 HA SER A 21 1.941 10.838 5.631 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.559 10.949 3.910 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.495 10.227 2.720 1.00 0.00 H new ATOM 0 HG SER A 21 2.716 12.517 2.425 1.00 0.00 H new ATOM 317 N VAL A 22 -0.344 11.688 5.271 1.00 0.00 N ATOM 318 CA VAL A 22 -1.715 12.163 5.131 1.00 0.00 C ATOM 319 C VAL A 22 -1.749 13.604 4.633 1.00 0.00 C ATOM 320 O VAL A 22 -1.306 14.521 5.325 1.00 0.00 O ATOM 321 CB VAL A 22 -2.479 12.074 6.465 1.00 0.00 C ATOM 322 CG1 VAL A 22 -1.582 12.487 7.622 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.733 12.934 6.419 1.00 0.00 C ATOM 0 H VAL A 22 0.162 12.087 6.062 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.201 11.517 4.399 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.782 11.039 6.622 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.139 12.418 8.557 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.717 11.826 7.665 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.247 13.514 7.474 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.261 12.859 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.456 13.973 6.239 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.383 12.587 5.615 1.00 0.00 H new ATOM 333 N ASP A 23 -2.278 13.796 3.430 1.00 0.00 N ATOM 334 CA ASP A 23 -2.371 15.126 2.839 1.00 0.00 C ATOM 335 C ASP A 23 -3.244 16.040 3.694 1.00 0.00 C ATOM 336 O ASP A 23 -4.037 15.573 4.512 1.00 0.00 O ATOM 337 CB ASP A 23 -2.938 15.040 1.421 1.00 0.00 C ATOM 338 CG ASP A 23 -2.691 16.303 0.621 1.00 0.00 C ATOM 339 OD1 ASP A 23 -3.528 17.228 0.698 1.00 0.00 O ATOM 340 OD2 ASP A 23 -1.662 16.367 -0.082 1.00 0.00 O ATOM 0 H ASP A 23 -2.649 13.048 2.845 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.367 15.548 2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.488 14.192 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.010 14.850 1.472 1.00 0.00 H new ATOM 345 N LYS A 24 -3.092 17.346 3.501 1.00 0.00 N ATOM 346 CA LYS A 24 -3.865 18.327 4.253 1.00 0.00 C ATOM 347 C LYS A 24 -5.351 17.984 4.227 1.00 0.00 C ATOM 348 O LYS A 24 -6.094 18.326 5.147 1.00 0.00 O ATOM 349 CB LYS A 24 -3.644 19.729 3.680 1.00 0.00 C ATOM 350 CG LYS A 24 -4.295 20.830 4.500 1.00 0.00 C ATOM 351 CD LYS A 24 -3.357 21.352 5.576 1.00 0.00 C ATOM 352 CE LYS A 24 -4.093 22.225 6.581 1.00 0.00 C ATOM 353 NZ LYS A 24 -3.382 22.287 7.888 1.00 0.00 N ATOM 0 H LYS A 24 -2.439 17.750 2.829 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.523 18.306 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.573 19.921 3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.037 19.763 2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.589 21.649 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.206 20.450 4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.892 20.513 6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.554 21.926 5.113 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.200 23.232 6.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.099 21.834 6.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.915 22.891 8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.302 21.329 8.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.431 22.684 7.747 1.00 0.00 H new ATOM 367 N LYS A 25 -5.778 17.304 3.169 1.00 0.00 N ATOM 368 CA LYS A 25 -7.175 16.911 3.023 1.00 0.00 C ATOM 369 C LYS A 25 -7.600 15.983 4.157 1.00 0.00 C ATOM 370 O LYS A 25 -8.690 16.123 4.711 1.00 0.00 O ATOM 371 CB LYS A 25 -7.395 16.221 1.675 1.00 0.00 C ATOM 372 CG LYS A 25 -7.767 17.177 0.556 1.00 0.00 C ATOM 373 CD LYS A 25 -6.577 18.016 0.120 1.00 0.00 C ATOM 374 CE LYS A 25 -6.988 19.093 -0.872 1.00 0.00 C ATOM 375 NZ LYS A 25 -7.856 20.126 -0.242 1.00 0.00 N ATOM 0 H LYS A 25 -5.176 17.013 2.399 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.786 17.812 3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.487 15.686 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.183 15.476 1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.146 16.612 -0.295 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.573 17.832 0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.118 18.480 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.823 17.372 -0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.097 19.568 -1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.517 18.634 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.893 20.967 -0.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.816 19.745 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.466 20.388 0.686 1.00 0.00 H new ATOM 389 N GLY A 26 -6.731 15.036 4.498 1.00 0.00 N ATOM 390 CA GLY A 26 -7.035 14.100 5.565 1.00 0.00 C ATOM 391 C GLY A 26 -6.892 12.656 5.127 1.00 0.00 C ATOM 392 O GLY A 26 -6.682 11.767 5.953 1.00 0.00 O ATOM 0 H GLY A 26 -5.822 14.900 4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.371 14.288 6.409 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.053 14.271 5.915 1.00 0.00 H new ATOM 396 N HIS A 27 -7.009 12.420 3.824 1.00 0.00 N ATOM 397 CA HIS A 27 -6.893 11.072 3.278 1.00 0.00 C ATOM 398 C HIS A 27 -5.503 10.499 3.537 1.00 0.00 C ATOM 399 O HIS A 27 -4.534 10.869 2.874 1.00 0.00 O ATOM 400 CB HIS A 27 -7.182 11.081 1.777 1.00 0.00 C ATOM 401 CG HIS A 27 -8.607 11.397 1.443 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.384 10.599 0.630 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.397 12.430 1.819 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.589 11.128 0.519 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.623 12.240 1.231 1.00 0.00 N ATOM 0 H HIS A 27 -7.184 13.144 3.127 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.626 10.439 3.778 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.534 11.813 1.295 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.927 10.106 1.361 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.115 13.251 2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.407 10.721 -0.056 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.429 12.857 1.328 1.00 0.00 H new ATOM 414 N VAL A 28 -5.412 9.594 4.507 1.00 0.00 N ATOM 415 CA VAL A 28 -4.141 8.969 4.853 1.00 0.00 C ATOM 416 C VAL A 28 -3.635 8.087 3.718 1.00 0.00 C ATOM 417 O VAL A 28 -4.361 7.231 3.211 1.00 0.00 O ATOM 418 CB VAL A 28 -4.264 8.120 6.133 1.00 0.00 C ATOM 419 CG1 VAL A 28 -2.987 7.328 6.373 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.585 9.004 7.329 1.00 0.00 C ATOM 0 H VAL A 28 -6.204 9.278 5.067 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.429 9.775 5.027 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.083 7.413 6.002 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.092 6.734 7.281 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.805 6.666 5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.148 8.015 6.484 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.668 8.388 8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.789 9.736 7.465 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.528 9.522 7.156 1.00 0.00 H new ATOM 430 N HIS A 29 -2.384 8.300 3.323 1.00 0.00 N ATOM 431 CA HIS A 29 -1.779 7.522 2.247 1.00 0.00 C ATOM 432 C HIS A 29 -0.669 6.623 2.784 1.00 0.00 C ATOM 433 O HIS A 29 -0.019 6.949 3.778 1.00 0.00 O ATOM 434 CB HIS A 29 -1.220 8.452 1.170 1.00 0.00 C ATOM 435 CG HIS A 29 -2.261 9.316 0.526 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.590 9.294 0.894 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.162 10.233 -0.465 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.263 10.158 0.155 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.419 10.741 -0.677 1.00 0.00 N ATOM 0 H HIS A 29 -1.769 9.004 3.731 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.553 6.892 1.808 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.454 9.089 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.731 7.853 0.402 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.261 10.513 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.323 10.354 0.220 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.662 11.453 -1.365 1.00 0.00 H new ATOM 448 N TYR A 30 -0.459 5.491 2.122 1.00 0.00 N ATOM 449 CA TYR A 30 0.569 4.544 2.534 1.00 0.00 C ATOM 450 C TYR A 30 1.507 4.219 1.376 1.00 0.00 C ATOM 451 O TYR A 30 1.086 3.677 0.353 1.00 0.00 O ATOM 452 CB TYR A 30 -0.073 3.259 3.061 1.00 0.00 C ATOM 453 CG TYR A 30 -0.921 3.468 4.295 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.338 3.581 5.551 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.305 3.551 4.205 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.109 3.771 6.682 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.084 3.742 5.330 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.481 3.852 6.566 1.00 0.00 C ATOM 459 OH TYR A 30 -3.254 4.041 7.689 1.00 0.00 O ATOM 0 H TYR A 30 -0.988 5.207 1.297 1.00 0.00 H new ATOM 0 HA TYR A 30 1.152 5.005 3.331 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.690 2.823 2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.712 2.537 3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.736 3.519 5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.780 3.465 3.239 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.640 3.856 7.651 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.159 3.805 5.242 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.686 4.337 8.431 1.00 0.00 H new ATOM 469 N LEU A 31 2.782 4.553 1.544 1.00 0.00 N ATOM 470 CA LEU A 31 3.783 4.297 0.514 1.00 0.00 C ATOM 471 C LEU A 31 3.959 2.799 0.286 1.00 0.00 C ATOM 472 O LEU A 31 4.831 2.169 0.884 1.00 0.00 O ATOM 473 CB LEU A 31 5.121 4.926 0.907 1.00 0.00 C ATOM 474 CG LEU A 31 6.299 4.632 -0.022 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.899 4.843 -1.474 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.492 5.506 0.337 1.00 0.00 C ATOM 0 H LEU A 31 3.147 5.002 2.384 1.00 0.00 H new ATOM 0 HA LEU A 31 3.436 4.749 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.989 6.007 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.380 4.584 1.909 1.00 0.00 H new ATOM 0 HG LEU A 31 6.587 3.589 0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.750 4.629 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.075 4.175 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.585 5.877 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.321 5.283 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.217 6.556 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.794 5.306 1.365 1.00 0.00 H new ATOM 488 N ILE A 32 3.126 2.237 -0.583 1.00 0.00 N ATOM 489 CA ILE A 32 3.192 0.814 -0.893 1.00 0.00 C ATOM 490 C ILE A 32 4.400 0.497 -1.768 1.00 0.00 C ATOM 491 O ILE A 32 4.689 1.211 -2.728 1.00 0.00 O ATOM 492 CB ILE A 32 1.915 0.333 -1.606 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.687 0.596 -0.733 1.00 0.00 C ATOM 494 CG2 ILE A 32 2.024 -1.146 -1.946 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.618 0.206 -1.392 1.00 0.00 C ATOM 0 H ILE A 32 2.398 2.745 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 32 3.287 0.289 0.057 1.00 0.00 H new ATOM 0 HB ILE A 32 1.802 0.892 -2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.791 0.045 0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.653 1.655 -0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.114 -1.472 -2.450 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.879 -1.306 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.157 -1.721 -1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.445 0.420 -0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.745 0.775 -2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.605 -0.859 -1.623 1.00 0.00 H new ATOM 507 N LYS A 33 5.102 -0.579 -1.430 1.00 0.00 N ATOM 508 CA LYS A 33 6.278 -0.995 -2.186 1.00 0.00 C ATOM 509 C LYS A 33 6.010 -2.293 -2.940 1.00 0.00 C ATOM 510 O LYS A 33 6.143 -3.383 -2.384 1.00 0.00 O ATOM 511 CB LYS A 33 7.475 -1.174 -1.250 1.00 0.00 C ATOM 512 CG LYS A 33 8.706 -1.738 -1.937 1.00 0.00 C ATOM 513 CD LYS A 33 9.549 -2.565 -0.982 1.00 0.00 C ATOM 514 CE LYS A 33 11.014 -2.573 -1.394 1.00 0.00 C ATOM 515 NZ LYS A 33 11.772 -1.456 -0.765 1.00 0.00 N ATOM 0 H LYS A 33 4.877 -1.180 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 33 6.506 -0.215 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.726 -0.210 -0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.190 -1.836 -0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.401 -2.355 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.306 -0.921 -2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.456 -2.164 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.172 -3.587 -0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.466 -3.524 -1.111 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.087 -2.496 -2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.711 -1.795 -0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.882 -0.682 -1.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.254 -1.110 0.068 1.00 0.00 H new ATOM 529 N TRP A 34 5.632 -2.169 -4.207 1.00 0.00 N ATOM 530 CA TRP A 34 5.346 -3.333 -5.038 1.00 0.00 C ATOM 531 C TRP A 34 6.517 -4.311 -5.026 1.00 0.00 C ATOM 532 O TRP A 34 7.554 -4.058 -5.639 1.00 0.00 O ATOM 533 CB TRP A 34 5.042 -2.900 -6.473 1.00 0.00 C ATOM 534 CG TRP A 34 4.032 -1.796 -6.558 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.243 -0.526 -7.015 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.654 -1.864 -6.176 1.00 0.00 C ATOM 537 NE1 TRP A 34 3.079 0.200 -6.939 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.089 -0.598 -6.428 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.842 -2.870 -5.647 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.751 -0.316 -6.168 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.514 -2.588 -5.389 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.021 -1.320 -5.650 1.00 0.00 C ATOM 0 H TRP A 34 5.516 -1.274 -4.682 1.00 0.00 H new ATOM 0 HA TRP A 34 4.472 -3.836 -4.626 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.966 -2.575 -6.951 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.678 -3.760 -7.035 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.186 -0.148 -7.382 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.969 1.175 -7.218 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.245 -3.851 -5.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.337 0.661 -6.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.122 -3.358 -4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.063 -1.131 -5.438 1.00 0.00 H new ATOM 553 N ARG A 35 6.344 -5.426 -4.324 1.00 0.00 N ATOM 554 CA ARG A 35 7.387 -6.440 -4.233 1.00 0.00 C ATOM 555 C ARG A 35 8.178 -6.526 -5.534 1.00 0.00 C ATOM 556 O ARG A 35 9.403 -6.395 -5.537 1.00 0.00 O ATOM 557 CB ARG A 35 6.775 -7.804 -3.905 1.00 0.00 C ATOM 558 CG ARG A 35 6.176 -7.884 -2.510 1.00 0.00 C ATOM 559 CD ARG A 35 5.657 -9.280 -2.206 1.00 0.00 C ATOM 560 NE ARG A 35 6.682 -10.124 -1.596 1.00 0.00 N ATOM 561 CZ ARG A 35 6.943 -10.138 -0.294 1.00 0.00 C ATOM 562 NH1 ARG A 35 6.257 -9.359 0.532 1.00 0.00 N ATOM 563 NH2 ARG A 35 7.891 -10.933 0.186 1.00 0.00 N ATOM 0 H ARG A 35 5.492 -5.650 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 35 8.068 -6.152 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.000 -8.031 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.543 -8.571 -4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.929 -7.606 -1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.362 -7.165 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.799 -9.210 -1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.306 -9.745 -3.127 1.00 0.00 H new ATOM 0 HE ARG A 35 7.227 -10.736 -2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.527 -8.747 0.168 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.460 -9.372 1.532 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.420 -11.534 -0.445 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.090 -10.943 1.186 1.00 0.00 H new ATOM 577 N ASP A 36 7.471 -6.745 -6.637 1.00 0.00 N ATOM 578 CA ASP A 36 8.107 -6.848 -7.945 1.00 0.00 C ATOM 579 C ASP A 36 9.031 -5.660 -8.195 1.00 0.00 C ATOM 580 O ASP A 36 10.196 -5.831 -8.557 1.00 0.00 O ATOM 581 CB ASP A 36 7.049 -6.926 -9.046 1.00 0.00 C ATOM 582 CG ASP A 36 7.658 -7.076 -10.426 1.00 0.00 C ATOM 583 OD1 ASP A 36 7.984 -8.219 -10.810 1.00 0.00 O ATOM 584 OD2 ASP A 36 7.808 -6.051 -11.123 1.00 0.00 O ATOM 0 H ASP A 36 6.457 -6.855 -6.651 1.00 0.00 H new ATOM 0 HA ASP A 36 8.704 -7.760 -7.960 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.387 -7.770 -8.851 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.434 -6.026 -9.019 1.00 0.00 H new ATOM 589 N LEU A 37 8.505 -4.456 -7.999 1.00 0.00 N ATOM 590 CA LEU A 37 9.282 -3.238 -8.203 1.00 0.00 C ATOM 591 C LEU A 37 10.182 -2.959 -7.004 1.00 0.00 C ATOM 592 O LEU A 37 9.850 -3.275 -5.861 1.00 0.00 O ATOM 593 CB LEU A 37 8.350 -2.050 -8.445 1.00 0.00 C ATOM 594 CG LEU A 37 7.413 -2.165 -9.647 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.498 -0.953 -9.729 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.212 -2.320 -10.933 1.00 0.00 C ATOM 0 H LEU A 37 7.543 -4.297 -7.699 1.00 0.00 H new ATOM 0 HA LEU A 37 9.913 -3.381 -9.080 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.745 -1.901 -7.551 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.960 -1.155 -8.570 1.00 0.00 H new ATOM 0 HG LEU A 37 6.795 -3.053 -9.517 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.838 -1.053 -10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.900 -0.886 -8.820 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.099 -0.050 -9.835 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.529 -2.400 -11.778 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.856 -1.451 -11.068 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.824 -3.220 -10.875 1.00 0.00 H new ATOM 608 N PRO A 38 11.347 -2.350 -7.267 1.00 0.00 N ATOM 609 CA PRO A 38 12.318 -2.011 -6.222 1.00 0.00 C ATOM 610 C PRO A 38 11.824 -0.889 -5.314 1.00 0.00 C ATOM 611 O PRO A 38 10.634 -0.573 -5.292 1.00 0.00 O ATOM 612 CB PRO A 38 13.547 -1.558 -7.012 1.00 0.00 C ATOM 613 CG PRO A 38 13.005 -1.083 -8.316 1.00 0.00 C ATOM 614 CD PRO A 38 11.808 -1.945 -8.606 1.00 0.00 C ATOM 0 HA PRO A 38 12.510 -2.852 -5.556 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.081 -0.763 -6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.252 -2.377 -7.151 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.724 -0.031 -8.262 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.751 -1.174 -9.105 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.038 -1.395 -9.147 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.073 -2.807 -9.218 1.00 0.00 H new ATOM 622 N TYR A 39 12.745 -0.291 -4.568 1.00 0.00 N ATOM 623 CA TYR A 39 12.403 0.795 -3.657 1.00 0.00 C ATOM 624 C TYR A 39 12.235 2.109 -4.414 1.00 0.00 C ATOM 625 O TYR A 39 11.183 2.746 -4.348 1.00 0.00 O ATOM 626 CB TYR A 39 13.482 0.947 -2.583 1.00 0.00 C ATOM 627 CG TYR A 39 13.080 1.860 -1.446 1.00 0.00 C ATOM 628 CD1 TYR A 39 11.892 1.659 -0.755 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.889 2.923 -1.064 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.520 2.490 0.284 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.526 3.758 -0.025 1.00 0.00 C ATOM 632 CZ TYR A 39 12.341 3.538 0.645 1.00 0.00 C ATOM 633 OH TYR A 39 11.975 4.369 1.680 1.00 0.00 O ATOM 0 H TYR A 39 13.734 -0.539 -4.576 1.00 0.00 H new ATOM 0 HA TYR A 39 11.455 0.548 -3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.723 -0.037 -2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.391 1.334 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.248 0.839 -1.035 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.817 3.099 -1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.592 2.320 0.810 1.00 0.00 H new ATOM 0 HE2 TYR A 39 14.167 4.579 0.261 1.00 0.00 H new ATOM 0 HH TYR A 39 12.663 5.055 1.807 1.00 0.00 H new ATOM 643 N ASP A 40 13.278 2.507 -5.133 1.00 0.00 N ATOM 644 CA ASP A 40 13.247 3.744 -5.906 1.00 0.00 C ATOM 645 C ASP A 40 12.071 3.748 -6.878 1.00 0.00 C ATOM 646 O ASP A 40 11.687 4.796 -7.396 1.00 0.00 O ATOM 647 CB ASP A 40 14.558 3.925 -6.672 1.00 0.00 C ATOM 648 CG ASP A 40 15.735 4.182 -5.752 1.00 0.00 C ATOM 649 OD1 ASP A 40 15.820 5.296 -5.193 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.573 3.269 -5.590 1.00 0.00 O ATOM 0 H ASP A 40 14.156 1.992 -5.197 1.00 0.00 H new ATOM 0 HA ASP A 40 13.124 4.575 -5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.754 3.033 -7.267 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.457 4.757 -7.369 1.00 0.00 H new ATOM 655 N GLN A 41 11.506 2.570 -7.120 1.00 0.00 N ATOM 656 CA GLN A 41 10.375 2.438 -8.031 1.00 0.00 C ATOM 657 C GLN A 41 9.054 2.490 -7.270 1.00 0.00 C ATOM 658 O GLN A 41 8.011 2.808 -7.840 1.00 0.00 O ATOM 659 CB GLN A 41 10.474 1.129 -8.816 1.00 0.00 C ATOM 660 CG GLN A 41 11.517 1.160 -9.921 1.00 0.00 C ATOM 661 CD GLN A 41 10.949 1.629 -11.246 1.00 0.00 C ATOM 662 OE1 GLN A 41 10.089 2.510 -11.289 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.427 1.042 -12.337 1.00 0.00 N ATOM 0 H GLN A 41 11.813 1.693 -6.698 1.00 0.00 H new ATOM 0 HA GLN A 41 10.404 3.274 -8.729 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.711 0.319 -8.127 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.501 0.902 -9.252 1.00 0.00 H new ATOM 0 HG2 GLN A 41 12.334 1.819 -9.626 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.940 0.163 -10.044 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.139 0.316 -12.255 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.082 1.317 -13.257 1.00 0.00 H new ATOM 672 N ALA A 42 9.107 2.176 -5.980 1.00 0.00 N ATOM 673 CA ALA A 42 7.915 2.188 -5.141 1.00 0.00 C ATOM 674 C ALA A 42 7.014 3.369 -5.485 1.00 0.00 C ATOM 675 O ALA A 42 7.458 4.346 -6.087 1.00 0.00 O ATOM 676 CB ALA A 42 8.305 2.230 -3.671 1.00 0.00 C ATOM 0 H ALA A 42 9.963 1.910 -5.493 1.00 0.00 H new ATOM 0 HA ALA A 42 7.357 1.271 -5.332 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.405 2.239 -3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.902 1.351 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.887 3.130 -3.475 1.00 0.00 H new ATOM 682 N SER A 43 5.745 3.271 -5.100 1.00 0.00 N ATOM 683 CA SER A 43 4.780 4.330 -5.372 1.00 0.00 C ATOM 684 C SER A 43 3.824 4.508 -4.197 1.00 0.00 C ATOM 685 O SER A 43 3.587 3.575 -3.428 1.00 0.00 O ATOM 686 CB SER A 43 3.991 4.014 -6.644 1.00 0.00 C ATOM 687 OG SER A 43 4.678 4.469 -7.796 1.00 0.00 O ATOM 0 H SER A 43 5.362 2.469 -4.599 1.00 0.00 H new ATOM 0 HA SER A 43 5.329 5.261 -5.515 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.826 2.939 -6.716 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.009 4.484 -6.593 1.00 0.00 H new ATOM 0 HG SER A 43 5.638 4.518 -7.606 1.00 0.00 H new ATOM 693 N TRP A 44 3.277 5.711 -4.064 1.00 0.00 N ATOM 694 CA TRP A 44 2.346 6.012 -2.983 1.00 0.00 C ATOM 695 C TRP A 44 0.934 5.563 -3.340 1.00 0.00 C ATOM 696 O TRP A 44 0.558 5.539 -4.511 1.00 0.00 O ATOM 697 CB TRP A 44 2.356 7.511 -2.677 1.00 0.00 C ATOM 698 CG TRP A 44 3.437 7.915 -1.720 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.626 8.510 -2.030 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.427 7.750 -0.297 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.356 8.726 -0.886 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.642 8.269 0.190 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.509 7.218 0.612 1.00 0.00 C ATOM 704 CZ2 TRP A 44 4.961 8.269 1.545 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.827 7.217 1.956 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.044 7.741 2.413 1.00 0.00 C ATOM 0 H TRP A 44 3.462 6.494 -4.691 1.00 0.00 H new ATOM 0 HA TRP A 44 2.668 5.465 -2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.480 8.064 -3.608 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.389 7.796 -2.263 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.946 8.772 -3.028 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.280 9.157 -0.845 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.567 6.815 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.899 8.671 1.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.126 6.805 2.667 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.262 7.728 3.471 1.00 0.00 H new ATOM 717 N GLU A 45 0.155 5.208 -2.322 1.00 0.00 N ATOM 718 CA GLU A 45 -1.216 4.759 -2.531 1.00 0.00 C ATOM 719 C GLU A 45 -2.095 5.121 -1.337 1.00 0.00 C ATOM 720 O GLU A 45 -1.790 4.766 -0.198 1.00 0.00 O ATOM 721 CB GLU A 45 -1.252 3.247 -2.764 1.00 0.00 C ATOM 722 CG GLU A 45 -0.434 2.797 -3.963 1.00 0.00 C ATOM 723 CD GLU A 45 -1.073 3.183 -5.283 1.00 0.00 C ATOM 724 OE1 GLU A 45 -1.501 4.348 -5.418 1.00 0.00 O ATOM 725 OE2 GLU A 45 -1.144 2.319 -6.182 1.00 0.00 O ATOM 0 H GLU A 45 0.450 5.223 -1.346 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.606 5.265 -3.414 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.882 2.741 -1.872 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.287 2.934 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.562 3.236 -3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.308 1.715 -3.927 1.00 0.00 H new ATOM 732 N SER A 46 -3.187 5.830 -1.607 1.00 0.00 N ATOM 733 CA SER A 46 -4.108 6.244 -0.555 1.00 0.00 C ATOM 734 C SER A 46 -4.539 5.050 0.291 1.00 0.00 C ATOM 735 O SER A 46 -4.238 3.903 -0.037 1.00 0.00 O ATOM 736 CB SER A 46 -5.337 6.923 -1.163 1.00 0.00 C ATOM 737 OG SER A 46 -6.139 7.520 -0.158 1.00 0.00 O ATOM 0 H SER A 46 -3.455 6.129 -2.545 1.00 0.00 H new ATOM 0 HA SER A 46 -3.590 6.955 0.089 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.020 7.682 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.926 6.190 -1.715 1.00 0.00 H new ATOM 0 HG SER A 46 -6.917 7.949 -0.572 1.00 0.00 H new ATOM 743 N GLU A 47 -5.244 5.330 1.383 1.00 0.00 N ATOM 744 CA GLU A 47 -5.716 4.280 2.277 1.00 0.00 C ATOM 745 C GLU A 47 -7.032 3.690 1.778 1.00 0.00 C ATOM 746 O GLU A 47 -7.644 2.857 2.446 1.00 0.00 O ATOM 747 CB GLU A 47 -5.895 4.828 3.695 1.00 0.00 C ATOM 748 CG GLU A 47 -6.933 5.933 3.793 1.00 0.00 C ATOM 749 CD GLU A 47 -7.349 6.217 5.223 1.00 0.00 C ATOM 750 OE1 GLU A 47 -6.660 5.738 6.148 1.00 0.00 O ATOM 751 OE2 GLU A 47 -8.364 6.919 5.417 1.00 0.00 O ATOM 0 H GLU A 47 -5.500 6.275 1.669 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.966 3.489 2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.182 4.011 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.938 5.207 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.532 6.843 3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.812 5.654 3.212 1.00 0.00 H new ATOM 758 N ASP A 48 -7.460 4.129 0.600 1.00 0.00 N ATOM 759 CA ASP A 48 -8.703 3.646 0.010 1.00 0.00 C ATOM 760 C ASP A 48 -8.428 2.551 -1.016 1.00 0.00 C ATOM 761 O ASP A 48 -9.272 1.689 -1.262 1.00 0.00 O ATOM 762 CB ASP A 48 -9.463 4.799 -0.648 1.00 0.00 C ATOM 763 CG ASP A 48 -10.934 4.488 -0.841 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.283 3.291 -0.903 1.00 0.00 O ATOM 765 OD2 ASP A 48 -11.736 5.441 -0.929 1.00 0.00 O ATOM 0 H ASP A 48 -6.965 4.819 0.035 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.316 3.226 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.361 5.694 -0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.012 5.022 -1.615 1.00 0.00 H new ATOM 770 N VAL A 49 -7.241 2.591 -1.613 1.00 0.00 N ATOM 771 CA VAL A 49 -6.854 1.603 -2.612 1.00 0.00 C ATOM 772 C VAL A 49 -7.190 0.191 -2.148 1.00 0.00 C ATOM 773 O VAL A 49 -7.019 -0.145 -0.976 1.00 0.00 O ATOM 774 CB VAL A 49 -5.348 1.683 -2.927 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.049 2.887 -3.807 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.538 1.738 -1.641 1.00 0.00 C ATOM 0 H VAL A 49 -6.531 3.298 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.420 1.829 -3.516 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.060 0.785 -3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.980 2.927 -4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.601 2.800 -4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.351 3.799 -3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.476 1.794 -1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.827 2.618 -1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.729 0.841 -1.052 1.00 0.00 H new ATOM 786 N GLU A 50 -7.670 -0.633 -3.075 1.00 0.00 N ATOM 787 CA GLU A 50 -8.032 -2.010 -2.759 1.00 0.00 C ATOM 788 C GLU A 50 -6.966 -2.980 -3.259 1.00 0.00 C ATOM 789 O GLU A 50 -6.862 -3.240 -4.459 1.00 0.00 O ATOM 790 CB GLU A 50 -9.387 -2.360 -3.378 1.00 0.00 C ATOM 791 CG GLU A 50 -9.385 -2.339 -4.897 1.00 0.00 C ATOM 792 CD GLU A 50 -10.783 -2.258 -5.480 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.584 -1.437 -4.987 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.075 -3.015 -6.429 1.00 0.00 O ATOM 0 H GLU A 50 -7.817 -0.371 -4.050 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.102 -2.101 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.688 -3.351 -3.037 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.136 -1.657 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.800 -1.487 -5.244 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.892 -3.237 -5.269 1.00 0.00 H new ATOM 801 N ILE A 51 -6.176 -3.512 -2.332 1.00 0.00 N ATOM 802 CA ILE A 51 -5.119 -4.454 -2.679 1.00 0.00 C ATOM 803 C ILE A 51 -5.184 -5.700 -1.803 1.00 0.00 C ATOM 804 O ILE A 51 -5.729 -5.667 -0.700 1.00 0.00 O ATOM 805 CB ILE A 51 -3.725 -3.813 -2.537 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.695 -2.448 -3.227 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.659 -4.730 -3.117 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.657 -1.506 -2.659 1.00 0.00 C ATOM 0 H ILE A 51 -6.248 -3.307 -1.335 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.277 -4.736 -3.720 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.514 -3.668 -1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.501 -2.592 -4.290 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.678 -1.986 -3.142 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.680 -4.263 -3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.668 -5.681 -2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.864 -4.904 -4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.693 -0.558 -3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.862 -1.332 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.666 -1.948 -2.768 1.00 0.00 H new ATOM 820 N GLN A 52 -4.624 -6.797 -2.302 1.00 0.00 N ATOM 821 CA GLN A 52 -4.618 -8.055 -1.564 1.00 0.00 C ATOM 822 C GLN A 52 -4.028 -7.865 -0.170 1.00 0.00 C ATOM 823 O GLN A 52 -2.966 -7.263 -0.011 1.00 0.00 O ATOM 824 CB GLN A 52 -3.822 -9.115 -2.327 1.00 0.00 C ATOM 825 CG GLN A 52 -4.274 -10.538 -2.043 1.00 0.00 C ATOM 826 CD GLN A 52 -5.546 -10.904 -2.782 1.00 0.00 C ATOM 827 OE1 GLN A 52 -6.609 -11.050 -2.177 1.00 0.00 O ATOM 828 NE2 GLN A 52 -5.445 -11.055 -4.097 1.00 0.00 N ATOM 0 H GLN A 52 -4.169 -6.840 -3.214 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.650 -8.391 -1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.908 -8.922 -3.396 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.767 -9.020 -2.070 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.481 -11.230 -2.327 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.434 -10.658 -0.971 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.544 -10.924 -4.558 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.268 -11.302 -4.647 1.00 0.00 H new ATOM 837 N ASP A 53 -4.724 -8.382 0.836 1.00 0.00 N ATOM 838 CA ASP A 53 -4.269 -8.271 2.217 1.00 0.00 C ATOM 839 C ASP A 53 -3.767 -6.861 2.512 1.00 0.00 C ATOM 840 O ASP A 53 -2.796 -6.678 3.246 1.00 0.00 O ATOM 841 CB ASP A 53 -3.162 -9.288 2.496 1.00 0.00 C ATOM 842 CG ASP A 53 -3.692 -10.704 2.608 1.00 0.00 C ATOM 843 OD1 ASP A 53 -4.746 -10.992 2.004 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.053 -11.525 3.300 1.00 0.00 O ATOM 0 H ASP A 53 -5.606 -8.882 0.721 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.116 -8.480 2.870 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.421 -9.242 1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -2.651 -9.020 3.421 1.00 0.00 H new ATOM 849 N TYR A 54 -4.433 -5.868 1.933 1.00 0.00 N ATOM 850 CA TYR A 54 -4.052 -4.475 2.130 1.00 0.00 C ATOM 851 C TYR A 54 -4.339 -4.029 3.561 1.00 0.00 C ATOM 852 O TYR A 54 -3.464 -3.496 4.244 1.00 0.00 O ATOM 853 CB TYR A 54 -4.800 -3.575 1.145 1.00 0.00 C ATOM 854 CG TYR A 54 -4.347 -2.133 1.177 1.00 0.00 C ATOM 855 CD1 TYR A 54 -3.003 -1.809 1.312 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.264 -1.094 1.072 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.585 -0.493 1.343 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.854 0.225 1.100 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.514 0.521 1.237 1.00 0.00 C ATOM 860 OH TYR A 54 -3.101 1.833 1.266 1.00 0.00 O ATOM 0 H TYR A 54 -5.240 -6.002 1.323 1.00 0.00 H new ATOM 0 HA TYR A 54 -2.981 -4.389 1.949 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.668 -3.966 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.867 -3.617 1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.272 -2.600 1.394 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.315 -1.321 0.967 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.536 -0.259 1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.579 1.021 1.015 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.764 2.395 0.813 1.00 0.00 H new ATOM 870 N ASP A 55 -5.570 -4.252 4.008 1.00 0.00 N ATOM 871 CA ASP A 55 -5.974 -3.875 5.357 1.00 0.00 C ATOM 872 C ASP A 55 -5.025 -4.469 6.394 1.00 0.00 C ATOM 873 O ASP A 55 -4.686 -3.820 7.385 1.00 0.00 O ATOM 874 CB ASP A 55 -7.405 -4.340 5.633 1.00 0.00 C ATOM 875 CG ASP A 55 -8.435 -3.510 4.893 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.104 -2.977 3.813 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.574 -3.394 5.394 1.00 0.00 O ATOM 0 H ASP A 55 -6.306 -4.692 3.455 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.932 -2.788 5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.507 -5.385 5.341 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.601 -4.287 6.704 1.00 0.00 H new ATOM 882 N LEU A 56 -4.600 -5.705 6.159 1.00 0.00 N ATOM 883 CA LEU A 56 -3.690 -6.388 7.073 1.00 0.00 C ATOM 884 C LEU A 56 -2.406 -5.586 7.263 1.00 0.00 C ATOM 885 O LEU A 56 -1.991 -5.316 8.390 1.00 0.00 O ATOM 886 CB LEU A 56 -3.359 -7.785 6.546 1.00 0.00 C ATOM 887 CG LEU A 56 -4.497 -8.805 6.590 1.00 0.00 C ATOM 888 CD1 LEU A 56 -3.969 -10.206 6.319 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.209 -8.753 7.934 1.00 0.00 C ATOM 0 H LEU A 56 -4.870 -6.255 5.344 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.186 -6.480 8.039 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.021 -7.692 5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.521 -8.180 7.121 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.216 -8.552 5.811 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.793 -10.919 6.354 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.506 -10.236 5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.229 -10.469 7.075 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.016 -9.486 7.947 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.500 -8.980 8.730 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.622 -7.756 8.089 1.00 0.00 H new ATOM 901 N PHE A 57 -1.782 -5.207 6.152 1.00 0.00 N ATOM 902 CA PHE A 57 -0.546 -4.435 6.195 1.00 0.00 C ATOM 903 C PHE A 57 -0.729 -3.159 7.012 1.00 0.00 C ATOM 904 O PHE A 57 -0.045 -2.944 8.012 1.00 0.00 O ATOM 905 CB PHE A 57 -0.088 -4.085 4.778 1.00 0.00 C ATOM 906 CG PHE A 57 0.745 -5.157 4.135 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.225 -6.423 3.921 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.050 -4.898 3.746 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.989 -7.411 3.330 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.818 -5.883 3.154 1.00 0.00 C ATOM 911 CZ PHE A 57 2.288 -7.141 2.947 1.00 0.00 C ATOM 0 H PHE A 57 -2.112 -5.422 5.211 1.00 0.00 H new ATOM 0 HA PHE A 57 0.218 -5.047 6.675 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.964 -3.896 4.158 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.486 -3.159 4.809 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.790 -6.640 4.220 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.471 -3.917 3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.571 -8.393 3.168 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.833 -5.669 2.853 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.888 -7.912 2.487 1.00 0.00 H new ATOM 921 N LYS A 58 -1.659 -2.315 6.578 1.00 0.00 N ATOM 922 CA LYS A 58 -1.935 -1.060 7.267 1.00 0.00 C ATOM 923 C LYS A 58 -2.171 -1.297 8.755 1.00 0.00 C ATOM 924 O LYS A 58 -1.651 -0.566 9.598 1.00 0.00 O ATOM 925 CB LYS A 58 -3.155 -0.373 6.649 1.00 0.00 C ATOM 926 CG LYS A 58 -3.057 -0.197 5.144 1.00 0.00 C ATOM 927 CD LYS A 58 -4.421 -0.288 4.482 1.00 0.00 C ATOM 928 CE LYS A 58 -5.165 1.037 4.550 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.468 1.430 5.954 1.00 0.00 N ATOM 0 H LYS A 58 -2.235 -2.478 5.752 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.065 -0.413 7.154 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.046 -0.956 6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.285 0.605 7.113 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.606 0.769 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.399 -0.961 4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.302 -0.586 3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.012 -1.063 4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.566 1.815 4.076 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -6.094 0.961 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.370 1.946 5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.537 0.578 6.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.708 2.041 6.315 1.00 0.00 H new ATOM 943 N GLN A 59 -2.956 -2.322 9.069 1.00 0.00 N ATOM 944 CA GLN A 59 -3.258 -2.655 10.456 1.00 0.00 C ATOM 945 C GLN A 59 -1.991 -3.036 11.214 1.00 0.00 C ATOM 946 O GLN A 59 -1.805 -2.646 12.367 1.00 0.00 O ATOM 947 CB GLN A 59 -4.268 -3.802 10.519 1.00 0.00 C ATOM 948 CG GLN A 59 -4.589 -4.254 11.934 1.00 0.00 C ATOM 949 CD GLN A 59 -5.701 -3.441 12.568 1.00 0.00 C ATOM 950 OE1 GLN A 59 -5.569 -2.233 12.762 1.00 0.00 O ATOM 951 NE2 GLN A 59 -6.805 -4.103 12.896 1.00 0.00 N ATOM 0 H GLN A 59 -3.394 -2.936 8.382 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.690 -1.773 10.928 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.190 -3.490 10.028 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.878 -4.650 9.956 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.876 -5.305 11.919 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.692 -4.177 12.548 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.871 -5.105 12.717 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.587 -3.609 13.327 1.00 0.00 H new ATOM 960 N SER A 60 -1.122 -3.799 10.559 1.00 0.00 N ATOM 961 CA SER A 60 0.126 -4.236 11.173 1.00 0.00 C ATOM 962 C SER A 60 1.067 -3.055 11.390 1.00 0.00 C ATOM 963 O SER A 60 1.333 -2.659 12.525 1.00 0.00 O ATOM 964 CB SER A 60 0.807 -5.291 10.298 1.00 0.00 C ATOM 965 OG SER A 60 0.134 -6.535 10.383 1.00 0.00 O ATOM 0 H SER A 60 -1.259 -4.127 9.603 1.00 0.00 H new ATOM 0 HA SER A 60 -0.109 -4.675 12.143 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.824 -4.953 9.262 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.844 -5.413 10.610 1.00 0.00 H new ATOM 0 HG SER A 60 -0.653 -6.522 9.799 1.00 0.00 H new ATOM 971 N TYR A 61 1.569 -2.497 10.294 1.00 0.00 N ATOM 972 CA TYR A 61 2.482 -1.363 10.363 1.00 0.00 C ATOM 973 C TYR A 61 2.099 -0.423 11.502 1.00 0.00 C ATOM 974 O TYR A 61 2.962 0.104 12.203 1.00 0.00 O ATOM 975 CB TYR A 61 2.484 -0.601 9.036 1.00 0.00 C ATOM 976 CG TYR A 61 3.207 0.725 9.101 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.590 0.780 9.225 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.508 1.924 9.036 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.255 1.989 9.285 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.164 3.138 9.094 1.00 0.00 C ATOM 981 CZ TYR A 61 4.537 3.166 9.219 1.00 0.00 C ATOM 982 OH TYR A 61 5.196 4.372 9.277 1.00 0.00 O ATOM 0 H TYR A 61 1.359 -2.812 9.347 1.00 0.00 H new ATOM 0 HA TYR A 61 3.484 -1.747 10.555 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.949 -1.222 8.271 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.454 -0.429 8.724 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.155 -0.139 9.275 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.433 1.906 8.938 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.330 2.013 9.383 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.605 4.060 9.042 1.00 0.00 H new ATOM 0 HH TYR A 61 4.552 5.102 9.168 1.00 0.00 H new ATOM 992 N TRP A 62 0.799 -0.219 11.679 1.00 0.00 N ATOM 993 CA TRP A 62 0.300 0.656 12.733 1.00 0.00 C ATOM 994 C TRP A 62 0.674 0.118 14.110 1.00 0.00 C ATOM 995 O TRP A 62 1.350 0.791 14.886 1.00 0.00 O ATOM 996 CB TRP A 62 -1.219 0.804 12.625 1.00 0.00 C ATOM 997 CG TRP A 62 -1.644 1.899 11.693 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.548 1.802 10.674 1.00 0.00 C ATOM 999 CD2 TRP A 62 -1.181 3.253 11.695 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.674 3.015 10.041 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.847 3.922 10.649 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.270 3.967 12.478 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.629 5.268 10.369 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 -0.054 5.303 12.198 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.732 5.943 11.152 1.00 0.00 C ATOM 0 H TRP A 62 0.072 -0.647 11.107 1.00 0.00 H new ATOM 0 HA TRP A 62 0.763 1.635 12.608 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.646 -0.139 12.284 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.629 1.000 13.616 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -3.085 0.904 10.405 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.284 3.209 9.247 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.256 3.483 13.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -2.149 5.762 9.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.650 5.863 12.796 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.543 6.989 10.960 1.00 0.00 H new ATOM 1016 N ASN A 63 0.229 -1.098 14.406 1.00 0.00 N ATOM 1017 CA ASN A 63 0.517 -1.726 15.691 1.00 0.00 C ATOM 1018 C ASN A 63 1.985 -1.548 16.066 1.00 0.00 C ATOM 1019 O ASN A 63 2.306 -1.002 17.121 1.00 0.00 O ATOM 1020 CB ASN A 63 0.167 -3.215 15.645 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.266 -3.485 16.061 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.552 -3.692 17.240 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -2.173 -3.486 15.092 1.00 0.00 N ATOM 0 H ASN A 63 -0.332 -1.669 13.774 1.00 0.00 H new ATOM 0 HA ASN A 63 -0.095 -1.240 16.450 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.326 -3.592 14.635 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.842 -3.765 16.300 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.153 -3.663 15.311 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.890 -3.309 14.128 1.00 0.00 H new ATOM 1030 N HIS A 64 2.874 -2.014 15.193 1.00 0.00 N ATOM 1031 CA HIS A 64 4.308 -1.905 15.431 1.00 0.00 C ATOM 1032 C HIS A 64 4.673 -0.509 15.927 1.00 0.00 C ATOM 1033 O HIS A 64 4.385 0.489 15.265 1.00 0.00 O ATOM 1034 CB HIS A 64 5.085 -2.224 14.153 1.00 0.00 C ATOM 1035 CG HIS A 64 6.488 -2.684 14.403 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.545 -1.815 14.573 1.00 0.00 N ATOM 1037 CD2 HIS A 64 7.005 -3.930 14.514 1.00 0.00 C ATOM 1038 CE1 HIS A 64 8.652 -2.507 14.776 1.00 0.00 C ATOM 1039 NE2 HIS A 64 8.351 -3.793 14.745 1.00 0.00 N ATOM 0 H HIS A 64 2.626 -2.470 14.315 1.00 0.00 H new ATOM 0 HA HIS A 64 4.578 -2.627 16.201 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.552 -2.995 13.597 1.00 0.00 H new ATOM 0 HB3 HIS A 64 5.110 -1.336 13.522 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.460 -4.859 14.435 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.636 -2.092 14.939 1.00 0.00 H new ATOM 0 HE2 HIS A 64 9.012 -4.560 14.872 1.00 0.00 H new