USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=10 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= -1.89 K(o=-2.1,f=-6.1!) USER MOD Set 1.2: A 46 SER OG : rot 180:sc= -0.202 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 133:sc= -2.34 (180deg=-5.65!) USER MOD Single : A 15 HIS : no HD1:sc= -0.396 X(o=-0.4,f=-0.71) USER MOD Single : A 19 ASN : amide:sc= 0.22 K(o=0.22,f=-3!) USER MOD Single : A 20 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.46) 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= -0.204 X(o=-0.2,f=-0.009) USER MOD Single : A 30 TYR OH : rot 180:sc= 1.01 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -1.11 K(o=-1.1,f=-1.8!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.0763 K(o=-0.076,f=-1.9!) USER MOD Single : A 54 TYR OH : rot 153:sc= 0.983 USER MOD Single : A 58 LYS NZ :NH3+ -142:sc= 0.162 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 1.19 K(o=1.2,f=-0.018) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 0.106 -8.048 -8.497 1.00 0.00 N ATOM 142 CA MET A 12 0.300 -6.887 -7.636 1.00 0.00 C ATOM 143 C MET A 12 0.343 -7.300 -6.168 1.00 0.00 C ATOM 144 O MET A 12 -0.670 -7.701 -5.596 1.00 0.00 O ATOM 145 CB MET A 12 -0.820 -5.869 -7.858 1.00 0.00 C ATOM 146 CG MET A 12 -0.499 -4.836 -8.926 1.00 0.00 C ATOM 147 SD MET A 12 0.304 -3.368 -8.253 1.00 0.00 S ATOM 148 CE MET A 12 1.492 -3.010 -9.545 1.00 0.00 C ATOM 0 HA MET A 12 1.255 -6.429 -7.895 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.731 -6.398 -8.138 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.025 -5.356 -6.918 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.148 -5.286 -9.679 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.419 -4.543 -9.431 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.068 -2.125 -9.275 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.165 -3.859 -9.665 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.966 -2.828 -10.482 1.00 0.00 H new ATOM 158 N MET A 13 1.523 -7.199 -5.565 1.00 0.00 N ATOM 159 CA MET A 13 1.698 -7.562 -4.163 1.00 0.00 C ATOM 160 C MET A 13 2.206 -6.373 -3.353 1.00 0.00 C ATOM 161 O MET A 13 2.659 -5.376 -3.915 1.00 0.00 O ATOM 162 CB MET A 13 2.672 -8.735 -4.035 1.00 0.00 C ATOM 163 CG MET A 13 2.436 -9.835 -5.057 1.00 0.00 C ATOM 164 SD MET A 13 3.953 -10.697 -5.511 1.00 0.00 S ATOM 165 CE MET A 13 4.852 -9.387 -6.339 1.00 0.00 C ATOM 0 H MET A 13 2.372 -6.869 -6.025 1.00 0.00 H new ATOM 0 HA MET A 13 0.727 -7.861 -3.767 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.691 -8.364 -4.142 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.590 -9.157 -3.033 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.721 -10.553 -4.654 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.986 -9.404 -5.951 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.877 -9.360 -5.970 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.858 -9.572 -7.413 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.369 -8.431 -6.138 1.00 0.00 H new ATOM 175 N ILE A 14 2.127 -6.486 -2.031 1.00 0.00 N ATOM 176 CA ILE A 14 2.579 -5.421 -1.146 1.00 0.00 C ATOM 177 C ILE A 14 3.710 -5.901 -0.242 1.00 0.00 C ATOM 178 O ILE A 14 3.470 -6.420 0.849 1.00 0.00 O ATOM 179 CB ILE A 14 1.429 -4.890 -0.271 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.295 -4.357 -1.149 1.00 0.00 C ATOM 181 CG2 ILE A 14 1.934 -3.803 0.667 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.750 -3.579 -0.381 1.00 0.00 C ATOM 0 H ILE A 14 1.754 -7.305 -1.550 1.00 0.00 H new ATOM 0 HA ILE A 14 2.942 -4.614 -1.783 1.00 0.00 H new ATOM 0 HB ILE A 14 1.042 -5.712 0.331 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.717 -3.716 -1.924 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.186 -5.194 -1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.109 -3.438 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.711 -4.212 1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.344 -2.980 0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.522 -3.232 -1.067 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.199 -4.222 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.283 -2.721 0.103 1.00 0.00 H new ATOM 194 N HIS A 15 4.944 -5.722 -0.703 1.00 0.00 N ATOM 195 CA HIS A 15 6.114 -6.134 0.065 1.00 0.00 C ATOM 196 C HIS A 15 5.978 -5.720 1.527 1.00 0.00 C ATOM 197 O HIS A 15 5.953 -6.565 2.422 1.00 0.00 O ATOM 198 CB HIS A 15 7.383 -5.527 -0.533 1.00 0.00 C ATOM 199 CG HIS A 15 8.636 -6.240 -0.129 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.494 -6.827 -1.035 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.177 -6.458 1.093 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.506 -7.377 -0.388 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.338 -7.166 0.905 1.00 0.00 N ATOM 0 H HIS A 15 5.160 -5.295 -1.604 1.00 0.00 H new ATOM 0 HA HIS A 15 6.184 -7.221 0.018 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.303 -5.537 -1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.455 -4.483 -0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.771 -6.135 2.040 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.330 -7.909 -0.840 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.968 -7.478 1.644 1.00 0.00 H new ATOM 212 N ARG A 16 5.891 -4.414 1.761 1.00 0.00 N ATOM 213 CA ARG A 16 5.759 -3.888 3.115 1.00 0.00 C ATOM 214 C ARG A 16 5.557 -2.376 3.092 1.00 0.00 C ATOM 215 O ARG A 16 6.154 -1.672 2.277 1.00 0.00 O ATOM 216 CB ARG A 16 6.997 -4.236 3.943 1.00 0.00 C ATOM 217 CG ARG A 16 8.283 -3.633 3.399 1.00 0.00 C ATOM 218 CD ARG A 16 9.445 -3.842 4.358 1.00 0.00 C ATOM 219 NE ARG A 16 9.989 -5.195 4.271 1.00 0.00 N ATOM 220 CZ ARG A 16 9.489 -6.231 4.935 1.00 0.00 C ATOM 221 NH1 ARG A 16 8.440 -6.071 5.730 1.00 0.00 N ATOM 222 NH2 ARG A 16 10.039 -7.432 4.805 1.00 0.00 N ATOM 0 H ARG A 16 5.910 -3.702 1.031 1.00 0.00 H new ATOM 0 HA ARG A 16 4.883 -4.348 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.848 -3.891 4.966 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.103 -5.320 3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.519 -4.085 2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.141 -2.566 3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.231 -3.120 4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.112 -3.650 5.378 1.00 0.00 H new ATOM 0 HE ARG A 16 10.796 -5.353 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.014 -5.150 5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.059 -6.869 6.238 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.846 -7.560 4.195 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.654 -8.227 5.315 1.00 0.00 H new ATOM 236 N ILE A 17 4.713 -1.883 3.992 1.00 0.00 N ATOM 237 CA ILE A 17 4.433 -0.455 4.076 1.00 0.00 C ATOM 238 C ILE A 17 5.686 0.329 4.451 1.00 0.00 C ATOM 239 O ILE A 17 6.107 0.332 5.609 1.00 0.00 O ATOM 240 CB ILE A 17 3.327 -0.157 5.106 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.005 -0.788 4.664 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.168 1.344 5.292 1.00 0.00 C ATOM 243 CD1 ILE A 17 0.981 -0.884 5.772 1.00 0.00 C ATOM 0 H ILE A 17 4.211 -2.452 4.674 1.00 0.00 H new ATOM 0 HA ILE A 17 4.092 -0.142 3.089 1.00 0.00 H new ATOM 0 HB ILE A 17 3.614 -0.594 6.063 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.588 -0.202 3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.201 -1.787 4.274 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.383 1.539 6.023 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.107 1.768 5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.900 1.802 4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.070 -1.341 5.386 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.378 -1.495 6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.756 0.114 6.147 1.00 0.00 H new ATOM 255 N LEU A 18 6.278 0.995 3.465 1.00 0.00 N ATOM 256 CA LEU A 18 7.482 1.785 3.691 1.00 0.00 C ATOM 257 C LEU A 18 7.216 2.911 4.686 1.00 0.00 C ATOM 258 O LEU A 18 7.970 3.101 5.640 1.00 0.00 O ATOM 259 CB LEU A 18 7.991 2.366 2.371 1.00 0.00 C ATOM 260 CG LEU A 18 7.986 1.415 1.173 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.516 2.116 -0.067 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.809 0.171 1.478 1.00 0.00 C ATOM 0 H LEU A 18 5.943 1.003 2.502 1.00 0.00 H new ATOM 0 HA LEU A 18 8.244 1.127 4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.383 3.236 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.010 2.722 2.523 1.00 0.00 H new ATOM 0 HG LEU A 18 6.958 1.109 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.505 1.424 -0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.887 2.976 -0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.537 2.452 0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.795 -0.495 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.837 0.460 1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.385 -0.343 2.340 1.00 0.00 H new ATOM 274 N ASN A 19 6.138 3.654 4.457 1.00 0.00 N ATOM 275 CA ASN A 19 5.771 4.759 5.334 1.00 0.00 C ATOM 276 C ASN A 19 4.350 5.233 5.046 1.00 0.00 C ATOM 277 O ASN A 19 3.665 4.687 4.181 1.00 0.00 O ATOM 278 CB ASN A 19 6.752 5.921 5.162 1.00 0.00 C ATOM 279 CG ASN A 19 6.914 6.733 6.433 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.160 7.674 6.682 1.00 0.00 O ATOM 281 ND2 ASN A 19 7.903 6.373 7.243 1.00 0.00 N ATOM 0 H ASN A 19 5.504 3.511 3.671 1.00 0.00 H new ATOM 0 HA ASN A 19 5.815 4.403 6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.723 5.531 4.857 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.403 6.572 4.360 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.062 6.883 8.112 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.504 5.586 6.996 1.00 0.00 H new ATOM 288 N HIS A 20 3.913 6.254 5.777 1.00 0.00 N ATOM 289 CA HIS A 20 2.573 6.803 5.600 1.00 0.00 C ATOM 290 C HIS A 20 2.608 8.328 5.587 1.00 0.00 C ATOM 291 O HIS A 20 3.497 8.943 6.177 1.00 0.00 O ATOM 292 CB HIS A 20 1.646 6.312 6.713 1.00 0.00 C ATOM 293 CG HIS A 20 1.687 7.162 7.945 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.558 6.933 8.989 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.959 8.247 8.296 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.363 7.839 9.930 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.398 8.649 9.534 1.00 0.00 N ATOM 0 H HIS A 20 4.467 6.718 6.497 1.00 0.00 H new ATOM 0 HA HIS A 20 2.190 6.458 4.640 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.624 6.282 6.336 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.919 5.290 6.977 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.178 8.711 7.712 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.901 7.906 10.864 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.037 9.444 10.062 1.00 0.00 H new ATOM 306 N SER A 21 1.636 8.932 4.911 1.00 0.00 N ATOM 307 CA SER A 21 1.559 10.385 4.818 1.00 0.00 C ATOM 308 C SER A 21 0.121 10.838 4.580 1.00 0.00 C ATOM 309 O SER A 21 -0.627 10.205 3.835 1.00 0.00 O ATOM 310 CB SER A 21 2.458 10.894 3.690 1.00 0.00 C ATOM 311 OG SER A 21 2.124 12.223 3.331 1.00 0.00 O ATOM 0 H SER A 21 0.891 8.438 4.420 1.00 0.00 H new ATOM 0 HA SER A 21 1.903 10.803 5.764 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.501 10.850 4.004 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.359 10.244 2.821 1.00 0.00 H new ATOM 0 HG SER A 21 2.714 12.525 2.609 1.00 0.00 H new ATOM 317 N VAL A 22 -0.258 11.940 5.220 1.00 0.00 N ATOM 318 CA VAL A 22 -1.605 12.480 5.079 1.00 0.00 C ATOM 319 C VAL A 22 -1.602 13.753 4.239 1.00 0.00 C ATOM 320 O VAL A 22 -1.075 14.784 4.658 1.00 0.00 O ATOM 321 CB VAL A 22 -2.234 12.786 6.451 1.00 0.00 C ATOM 322 CG1 VAL A 22 -3.662 13.284 6.286 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.190 11.554 7.343 1.00 0.00 C ATOM 0 H VAL A 22 0.349 12.476 5.841 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.200 11.717 4.577 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.653 13.575 6.929 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.089 13.495 7.266 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.663 14.194 5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.258 12.520 5.787 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.638 11.788 8.309 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.746 10.743 6.872 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.154 11.247 7.489 1.00 0.00 H new ATOM 333 N ASP A 23 -2.193 13.673 3.053 1.00 0.00 N ATOM 334 CA ASP A 23 -2.260 14.820 2.153 1.00 0.00 C ATOM 335 C ASP A 23 -2.985 15.988 2.815 1.00 0.00 C ATOM 336 O ASP A 23 -3.680 15.814 3.816 1.00 0.00 O ATOM 337 CB ASP A 23 -2.968 14.434 0.853 1.00 0.00 C ATOM 338 CG ASP A 23 -4.255 13.672 1.099 1.00 0.00 C ATOM 339 OD1 ASP A 23 -4.856 13.854 2.178 1.00 0.00 O ATOM 340 OD2 ASP A 23 -4.661 12.891 0.212 1.00 0.00 O ATOM 0 H ASP A 23 -2.633 12.827 2.691 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.241 15.132 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.187 15.335 0.280 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -2.299 13.825 0.245 1.00 0.00 H new ATOM 345 N LYS A 24 -2.818 17.178 2.249 1.00 0.00 N ATOM 346 CA LYS A 24 -3.456 18.376 2.783 1.00 0.00 C ATOM 347 C LYS A 24 -4.965 18.186 2.891 1.00 0.00 C ATOM 348 O LYS A 24 -5.621 18.809 3.727 1.00 0.00 O ATOM 349 CB LYS A 24 -3.145 19.583 1.894 1.00 0.00 C ATOM 350 CG LYS A 24 -3.700 20.891 2.430 1.00 0.00 C ATOM 351 CD LYS A 24 -2.864 21.420 3.584 1.00 0.00 C ATOM 352 CE LYS A 24 -1.646 22.183 3.085 1.00 0.00 C ATOM 353 NZ LYS A 24 -0.791 22.657 4.209 1.00 0.00 N ATOM 0 H LYS A 24 -2.246 17.339 1.420 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.058 18.556 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.064 19.674 1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.553 19.406 0.899 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.727 21.631 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.728 20.743 2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.474 22.074 4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.542 20.590 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.059 21.541 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.971 23.037 2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.028 23.172 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.343 23.290 4.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.460 21.841 4.762 1.00 0.00 H new ATOM 367 N LYS A 25 -5.511 17.321 2.043 1.00 0.00 N ATOM 368 CA LYS A 25 -6.943 17.046 2.044 1.00 0.00 C ATOM 369 C LYS A 25 -7.349 16.286 3.303 1.00 0.00 C ATOM 370 O LYS A 25 -8.403 16.545 3.883 1.00 0.00 O ATOM 371 CB LYS A 25 -7.330 16.241 0.802 1.00 0.00 C ATOM 372 CG LYS A 25 -7.548 17.097 -0.434 1.00 0.00 C ATOM 373 CD LYS A 25 -6.245 17.353 -1.172 1.00 0.00 C ATOM 374 CE LYS A 25 -6.424 18.381 -2.279 1.00 0.00 C ATOM 375 NZ LYS A 25 -7.207 17.835 -3.422 1.00 0.00 N ATOM 0 H LYS A 25 -4.982 16.798 1.345 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.471 17.999 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.548 15.511 0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.242 15.681 1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.254 16.602 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.996 18.048 -0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.490 17.702 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.877 16.419 -1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.929 19.260 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.446 18.708 -2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.307 18.566 -4.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.712 17.011 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.149 17.546 -3.091 1.00 0.00 H new ATOM 389 N GLY A 26 -6.506 15.347 3.720 1.00 0.00 N ATOM 390 CA GLY A 26 -6.795 14.564 4.908 1.00 0.00 C ATOM 391 C GLY A 26 -6.672 13.073 4.664 1.00 0.00 C ATOM 392 O GLY A 26 -6.329 12.315 5.571 1.00 0.00 O ATOM 0 H GLY A 26 -5.628 15.114 3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.113 14.856 5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.804 14.791 5.252 1.00 0.00 H new ATOM 396 N HIS A 27 -6.954 12.651 3.436 1.00 0.00 N ATOM 397 CA HIS A 27 -6.875 11.239 3.075 1.00 0.00 C ATOM 398 C HIS A 27 -5.502 10.668 3.418 1.00 0.00 C ATOM 399 O HIS A 27 -4.476 11.180 2.970 1.00 0.00 O ATOM 400 CB HIS A 27 -7.159 11.055 1.584 1.00 0.00 C ATOM 401 CG HIS A 27 -8.585 11.321 1.209 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.348 10.436 0.478 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.386 12.380 1.470 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.557 10.940 0.304 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.606 12.119 0.896 1.00 0.00 N ATOM 0 H HIS A 27 -7.239 13.266 2.674 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.628 10.699 3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.512 11.722 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.900 10.036 1.296 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.116 13.266 2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.367 10.468 -0.231 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.418 12.736 0.923 1.00 0.00 H new ATOM 414 N VAL A 28 -5.491 9.604 4.215 1.00 0.00 N ATOM 415 CA VAL A 28 -4.245 8.963 4.618 1.00 0.00 C ATOM 416 C VAL A 28 -3.698 8.079 3.503 1.00 0.00 C ATOM 417 O VAL A 28 -4.414 7.246 2.948 1.00 0.00 O ATOM 418 CB VAL A 28 -4.437 8.112 5.887 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.186 7.295 6.176 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.792 8.996 7.073 1.00 0.00 C ATOM 0 H VAL A 28 -6.331 9.168 4.594 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.532 9.760 4.829 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.263 7.421 5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.340 6.700 7.076 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.981 6.633 5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.340 7.966 6.325 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.924 8.378 7.961 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.989 9.713 7.246 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.718 9.532 6.863 1.00 0.00 H new ATOM 430 N HIS A 29 -2.422 8.265 3.181 1.00 0.00 N ATOM 431 CA HIS A 29 -1.776 7.483 2.132 1.00 0.00 C ATOM 432 C HIS A 29 -0.685 6.589 2.715 1.00 0.00 C ATOM 433 O HIS A 29 -0.042 6.942 3.704 1.00 0.00 O ATOM 434 CB HIS A 29 -1.181 8.408 1.070 1.00 0.00 C ATOM 435 CG HIS A 29 -2.206 9.223 0.343 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.551 9.181 0.643 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.075 10.106 -0.675 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.204 10.002 -0.160 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.332 10.576 -0.969 1.00 0.00 N ATOM 0 H HIS A 29 -1.815 8.950 3.631 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.531 6.849 1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.465 9.079 1.544 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.626 7.809 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.154 10.388 -1.164 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.270 10.175 -0.156 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.556 11.258 -1.694 1.00 0.00 H new ATOM 448 N TYR A 30 -0.483 5.432 2.096 1.00 0.00 N ATOM 449 CA TYR A 30 0.528 4.486 2.555 1.00 0.00 C ATOM 450 C TYR A 30 1.511 4.154 1.436 1.00 0.00 C ATOM 451 O TYR A 30 1.131 3.601 0.403 1.00 0.00 O ATOM 452 CB TYR A 30 -0.135 3.205 3.063 1.00 0.00 C ATOM 453 CG TYR A 30 -1.030 3.421 4.262 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.499 3.510 5.543 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.407 3.536 4.115 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.312 3.707 6.642 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.228 3.734 5.208 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.676 3.818 6.470 1.00 0.00 C ATOM 459 OH TYR A 30 -3.491 4.015 7.561 1.00 0.00 O ATOM 0 H TYR A 30 -1.005 5.126 1.275 1.00 0.00 H new ATOM 0 HA TYR A 30 1.079 4.951 3.373 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.722 2.765 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.640 2.484 3.324 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.569 3.424 5.682 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.843 3.469 3.129 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.882 3.774 7.631 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.296 3.823 5.076 1.00 0.00 H new ATOM 0 HH TYR A 30 -4.424 4.073 7.266 1.00 0.00 H new ATOM 469 N LEU A 31 2.777 4.495 1.650 1.00 0.00 N ATOM 470 CA LEU A 31 3.817 4.233 0.662 1.00 0.00 C ATOM 471 C LEU A 31 4.001 2.734 0.448 1.00 0.00 C ATOM 472 O LEU A 31 4.806 2.095 1.126 1.00 0.00 O ATOM 473 CB LEU A 31 5.140 4.862 1.105 1.00 0.00 C ATOM 474 CG LEU A 31 6.329 4.656 0.167 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.902 4.826 -1.283 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.454 5.622 0.510 1.00 0.00 C ATOM 0 H LEU A 31 3.108 4.954 2.499 1.00 0.00 H new ATOM 0 HA LEU A 31 3.507 4.681 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.985 5.933 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.401 4.459 2.084 1.00 0.00 H new ATOM 0 HG LEU A 31 6.698 3.639 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.762 4.676 -1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.131 4.094 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.506 5.831 -1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.292 5.460 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.097 6.647 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.780 5.451 1.536 1.00 0.00 H new ATOM 488 N ILE A 32 3.251 2.181 -0.499 1.00 0.00 N ATOM 489 CA ILE A 32 3.334 0.758 -0.804 1.00 0.00 C ATOM 490 C ILE A 32 4.545 0.452 -1.678 1.00 0.00 C ATOM 491 O ILE A 32 4.862 1.200 -2.603 1.00 0.00 O ATOM 492 CB ILE A 32 2.062 0.260 -1.516 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.829 0.527 -0.651 1.00 0.00 C ATOM 494 CG2 ILE A 32 2.180 -1.223 -1.836 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.470 0.110 -1.305 1.00 0.00 C ATOM 0 H ILE A 32 2.579 2.696 -1.068 1.00 0.00 H new ATOM 0 HA ILE A 32 3.436 0.237 0.148 1.00 0.00 H new ATOM 0 HB ILE A 32 1.951 0.806 -2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.937 -0.004 0.295 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.783 1.590 -0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.274 -1.560 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.039 -1.388 -2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.312 -1.785 -0.912 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.301 0.329 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.601 0.660 -2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.445 -0.959 -1.515 1.00 0.00 H new ATOM 507 N LYS A 33 5.219 -0.654 -1.380 1.00 0.00 N ATOM 508 CA LYS A 33 6.395 -1.062 -2.139 1.00 0.00 C ATOM 509 C LYS A 33 6.116 -2.336 -2.931 1.00 0.00 C ATOM 510 O LYS A 33 6.276 -3.444 -2.418 1.00 0.00 O ATOM 511 CB LYS A 33 7.583 -1.282 -1.200 1.00 0.00 C ATOM 512 CG LYS A 33 8.757 -1.983 -1.860 1.00 0.00 C ATOM 513 CD LYS A 33 9.885 -2.231 -0.872 1.00 0.00 C ATOM 514 CE LYS A 33 11.127 -2.768 -1.567 1.00 0.00 C ATOM 515 NZ LYS A 33 12.064 -3.415 -0.607 1.00 0.00 N ATOM 0 H LYS A 33 4.970 -1.284 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 33 6.638 -0.264 -2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.915 -0.318 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.254 -1.870 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.425 -2.932 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.124 -1.378 -2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.129 -1.302 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.556 -2.941 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.833 -3.489 -2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.638 -1.953 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.897 -3.768 -1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.365 -2.720 0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.585 -4.209 -0.136 1.00 0.00 H new ATOM 529 N TRP A 34 5.700 -2.171 -4.181 1.00 0.00 N ATOM 530 CA TRP A 34 5.401 -3.309 -5.043 1.00 0.00 C ATOM 531 C TRP A 34 6.549 -4.313 -5.038 1.00 0.00 C ATOM 532 O TRP A 34 7.586 -4.087 -5.661 1.00 0.00 O ATOM 533 CB TRP A 34 5.128 -2.835 -6.471 1.00 0.00 C ATOM 534 CG TRP A 34 4.098 -1.749 -6.551 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.288 -0.470 -6.989 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.719 -1.847 -6.179 1.00 0.00 C ATOM 537 NE1 TRP A 34 3.110 0.233 -6.913 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.132 -0.590 -6.419 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.923 -2.875 -5.668 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.787 -0.335 -6.165 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.588 -2.621 -5.415 1.00 0.00 C ATOM 542 CH2 TRP A 34 0.031 -1.360 -5.665 1.00 0.00 C ATOM 0 H TRP A 34 5.562 -1.261 -4.620 1.00 0.00 H new ATOM 0 HA TRP A 34 4.510 -3.803 -4.655 1.00 0.00 H new ATOM 0 HB2 TRP A 34 6.058 -2.476 -6.911 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.798 -3.683 -7.071 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.226 -0.070 -7.343 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.984 1.209 -7.181 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.343 -3.851 -5.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.356 0.637 -6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.036 -3.408 -5.018 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.016 -1.194 -5.459 1.00 0.00 H new ATOM 553 N ARG A 35 6.356 -5.421 -4.330 1.00 0.00 N ATOM 554 CA ARG A 35 7.377 -6.459 -4.243 1.00 0.00 C ATOM 555 C ARG A 35 8.151 -6.570 -5.553 1.00 0.00 C ATOM 556 O ARG A 35 9.382 -6.545 -5.562 1.00 0.00 O ATOM 557 CB ARG A 35 6.737 -7.806 -3.900 1.00 0.00 C ATOM 558 CG ARG A 35 6.228 -7.892 -2.471 1.00 0.00 C ATOM 559 CD ARG A 35 5.885 -9.322 -2.087 1.00 0.00 C ATOM 560 NE ARG A 35 7.079 -10.149 -1.931 1.00 0.00 N ATOM 561 CZ ARG A 35 7.120 -11.249 -1.188 1.00 0.00 C ATOM 562 NH1 ARG A 35 6.038 -11.653 -0.537 1.00 0.00 N ATOM 563 NH2 ARG A 35 8.244 -11.948 -1.095 1.00 0.00 N ATOM 0 H ARG A 35 5.503 -5.623 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 35 8.074 -6.184 -3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.908 -7.989 -4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.467 -8.598 -4.065 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.985 -7.503 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.345 -7.262 -2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.320 -9.321 -1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.240 -9.757 -2.850 1.00 0.00 H new ATOM 0 HE ARG A 35 7.928 -9.866 -2.420 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.172 -11.119 -0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.072 -12.498 0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.078 -11.641 -1.595 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.274 -12.793 -0.524 1.00 0.00 H new ATOM 577 N ASP A 36 7.422 -6.695 -6.657 1.00 0.00 N ATOM 578 CA ASP A 36 8.040 -6.810 -7.973 1.00 0.00 C ATOM 579 C ASP A 36 8.986 -5.641 -8.233 1.00 0.00 C ATOM 580 O ASP A 36 10.134 -5.835 -8.633 1.00 0.00 O ATOM 581 CB ASP A 36 6.967 -6.866 -9.061 1.00 0.00 C ATOM 582 CG ASP A 36 7.550 -6.759 -10.456 1.00 0.00 C ATOM 583 OD1 ASP A 36 8.023 -5.662 -10.818 1.00 0.00 O ATOM 584 OD2 ASP A 36 7.534 -7.773 -11.186 1.00 0.00 O ATOM 0 H ASP A 36 6.402 -6.719 -6.667 1.00 0.00 H new ATOM 0 HA ASP A 36 8.618 -7.734 -7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.413 -7.801 -8.973 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.254 -6.057 -8.906 1.00 0.00 H new ATOM 589 N LEU A 37 8.495 -4.428 -8.005 1.00 0.00 N ATOM 590 CA LEU A 37 9.295 -3.227 -8.216 1.00 0.00 C ATOM 591 C LEU A 37 10.189 -2.950 -7.012 1.00 0.00 C ATOM 592 O LEU A 37 9.870 -3.303 -5.876 1.00 0.00 O ATOM 593 CB LEU A 37 8.387 -2.024 -8.479 1.00 0.00 C ATOM 594 CG LEU A 37 7.399 -2.169 -9.636 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.396 -1.027 -9.628 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.138 -2.223 -10.965 1.00 0.00 C ATOM 0 H LEU A 37 7.547 -4.250 -7.674 1.00 0.00 H new ATOM 0 HA LEU A 37 9.930 -3.392 -9.087 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.823 -1.814 -7.570 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.016 -1.155 -8.671 1.00 0.00 H new ATOM 0 HG LEU A 37 6.854 -3.104 -9.508 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.701 -1.147 -10.459 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.843 -1.035 -8.689 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.924 -0.079 -9.731 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.419 -2.326 -11.777 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.710 -1.305 -11.101 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.816 -3.077 -10.970 1.00 0.00 H new ATOM 608 N PRO A 38 11.336 -2.301 -7.263 1.00 0.00 N ATOM 609 CA PRO A 38 12.299 -1.960 -6.211 1.00 0.00 C ATOM 610 C PRO A 38 11.776 -0.875 -5.276 1.00 0.00 C ATOM 611 O PRO A 38 10.615 -0.474 -5.363 1.00 0.00 O ATOM 612 CB PRO A 38 13.513 -1.452 -6.993 1.00 0.00 C ATOM 613 CG PRO A 38 12.954 -0.961 -8.284 1.00 0.00 C ATOM 614 CD PRO A 38 11.781 -1.851 -8.592 1.00 0.00 C ATOM 0 HA PRO A 38 12.516 -2.811 -5.565 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.025 -0.655 -6.455 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.241 -2.247 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.643 0.081 -8.204 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.700 -1.011 -9.077 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.994 -1.311 -9.118 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.069 -2.690 -9.225 1.00 0.00 H new ATOM 622 N TYR A 39 12.639 -0.405 -4.383 1.00 0.00 N ATOM 623 CA TYR A 39 12.262 0.633 -3.430 1.00 0.00 C ATOM 624 C TYR A 39 12.264 2.007 -4.092 1.00 0.00 C ATOM 625 O TYR A 39 11.502 2.895 -3.707 1.00 0.00 O ATOM 626 CB TYR A 39 13.218 0.629 -2.235 1.00 0.00 C ATOM 627 CG TYR A 39 12.840 1.615 -1.154 1.00 0.00 C ATOM 628 CD1 TYR A 39 11.751 1.381 -0.323 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.570 2.781 -0.963 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.401 2.280 0.666 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.229 3.685 0.025 1.00 0.00 C ATOM 632 CZ TYR A 39 12.143 3.430 0.837 1.00 0.00 C ATOM 633 OH TYR A 39 11.799 4.328 1.821 1.00 0.00 O ATOM 0 H TYR A 39 13.604 -0.726 -4.299 1.00 0.00 H new ATOM 0 HA TYR A 39 11.252 0.420 -3.080 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.247 -0.373 -1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.225 0.855 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.168 0.481 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.419 2.985 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.551 2.083 1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 39 13.809 4.586 0.161 1.00 0.00 H new ATOM 0 HH TYR A 39 12.424 5.083 1.808 1.00 0.00 H new ATOM 643 N ASP A 40 13.125 2.175 -5.090 1.00 0.00 N ATOM 644 CA ASP A 40 13.226 3.440 -5.808 1.00 0.00 C ATOM 645 C ASP A 40 12.037 3.628 -6.746 1.00 0.00 C ATOM 646 O ASP A 40 11.746 4.744 -7.176 1.00 0.00 O ATOM 647 CB ASP A 40 14.532 3.497 -6.602 1.00 0.00 C ATOM 648 CG ASP A 40 15.752 3.302 -5.723 1.00 0.00 C ATOM 649 OD1 ASP A 40 15.885 4.036 -4.722 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.574 2.416 -6.037 1.00 0.00 O ATOM 0 H ASP A 40 13.763 1.451 -5.420 1.00 0.00 H new ATOM 0 HA ASP A 40 13.220 4.247 -5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.518 2.729 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.604 4.459 -7.110 1.00 0.00 H new ATOM 655 N GLN A 41 11.357 2.530 -7.059 1.00 0.00 N ATOM 656 CA GLN A 41 10.202 2.575 -7.948 1.00 0.00 C ATOM 657 C GLN A 41 8.905 2.666 -7.151 1.00 0.00 C ATOM 658 O GLN A 41 7.856 3.016 -7.691 1.00 0.00 O ATOM 659 CB GLN A 41 10.176 1.339 -8.848 1.00 0.00 C ATOM 660 CG GLN A 41 10.928 1.523 -10.157 1.00 0.00 C ATOM 661 CD GLN A 41 10.347 0.693 -11.285 1.00 0.00 C ATOM 662 OE1 GLN A 41 9.192 0.871 -11.671 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.148 -0.220 -11.821 1.00 0.00 N ATOM 0 H GLN A 41 11.586 1.599 -6.711 1.00 0.00 H new ATOM 0 HA GLN A 41 10.288 3.466 -8.570 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.607 0.497 -8.307 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.140 1.081 -9.067 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.908 2.576 -10.438 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.974 1.251 -10.012 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.099 -0.334 -11.470 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.813 -0.808 -12.584 1.00 0.00 H new ATOM 672 N ALA A 42 8.984 2.348 -5.863 1.00 0.00 N ATOM 673 CA ALA A 42 7.817 2.395 -4.991 1.00 0.00 C ATOM 674 C ALA A 42 6.941 3.601 -5.312 1.00 0.00 C ATOM 675 O ALA A 42 7.421 4.608 -5.832 1.00 0.00 O ATOM 676 CB ALA A 42 8.249 2.426 -3.533 1.00 0.00 C ATOM 0 H ALA A 42 9.844 2.055 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 42 7.227 1.495 -5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.367 2.461 -2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.827 1.530 -3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.863 3.309 -3.354 1.00 0.00 H new ATOM 682 N SER A 43 5.654 3.492 -4.997 1.00 0.00 N ATOM 683 CA SER A 43 4.710 4.573 -5.256 1.00 0.00 C ATOM 684 C SER A 43 3.797 4.796 -4.055 1.00 0.00 C ATOM 685 O SER A 43 3.687 3.939 -3.178 1.00 0.00 O ATOM 686 CB SER A 43 3.872 4.260 -6.497 1.00 0.00 C ATOM 687 OG SER A 43 3.411 5.449 -7.115 1.00 0.00 O ATOM 0 H SER A 43 5.241 2.667 -4.562 1.00 0.00 H new ATOM 0 HA SER A 43 5.280 5.486 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.468 3.685 -7.206 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.021 3.638 -6.218 1.00 0.00 H new ATOM 0 HG SER A 43 2.880 5.222 -7.906 1.00 0.00 H new ATOM 693 N TRP A 44 3.145 5.952 -4.022 1.00 0.00 N ATOM 694 CA TRP A 44 2.240 6.289 -2.928 1.00 0.00 C ATOM 695 C TRP A 44 0.807 5.891 -3.264 1.00 0.00 C ATOM 696 O TRP A 44 0.256 6.322 -4.276 1.00 0.00 O ATOM 697 CB TRP A 44 2.309 7.787 -2.625 1.00 0.00 C ATOM 698 CG TRP A 44 3.390 8.146 -1.651 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.576 8.762 -1.933 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.384 7.910 -0.239 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.307 8.923 -0.781 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.598 8.410 0.272 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.470 7.328 0.644 1.00 0.00 C ATOM 704 CZ2 TRP A 44 4.919 8.342 1.625 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.791 7.261 1.986 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.007 7.766 2.467 1.00 0.00 C ATOM 0 H TRP A 44 3.226 6.672 -4.740 1.00 0.00 H new ATOM 0 HA TRP A 44 2.554 5.732 -2.045 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.472 8.332 -3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.348 8.115 -2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.892 9.076 -2.917 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.229 9.355 -0.720 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.530 6.938 0.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.855 8.730 1.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.093 6.812 2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.228 7.699 3.522 1.00 0.00 H new ATOM 717 N GLU A 45 0.210 5.066 -2.409 1.00 0.00 N ATOM 718 CA GLU A 45 -1.159 4.611 -2.618 1.00 0.00 C ATOM 719 C GLU A 45 -2.049 5.008 -1.444 1.00 0.00 C ATOM 720 O GLU A 45 -1.780 4.649 -0.298 1.00 0.00 O ATOM 721 CB GLU A 45 -1.192 3.093 -2.806 1.00 0.00 C ATOM 722 CG GLU A 45 -0.193 2.585 -3.833 1.00 0.00 C ATOM 723 CD GLU A 45 -0.521 3.040 -5.241 1.00 0.00 C ATOM 724 OE1 GLU A 45 -1.519 2.547 -5.807 1.00 0.00 O ATOM 725 OE2 GLU A 45 0.220 3.890 -5.778 1.00 0.00 O ATOM 0 H GLU A 45 0.653 4.700 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.541 5.090 -3.520 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.992 2.612 -1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.196 2.795 -3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.805 2.933 -3.566 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.170 1.496 -3.804 1.00 0.00 H new ATOM 732 N SER A 46 -3.111 5.752 -1.739 1.00 0.00 N ATOM 733 CA SER A 46 -4.039 6.202 -0.708 1.00 0.00 C ATOM 734 C SER A 46 -4.529 5.027 0.132 1.00 0.00 C ATOM 735 O SER A 46 -4.306 3.867 -0.214 1.00 0.00 O ATOM 736 CB SER A 46 -5.230 6.921 -1.344 1.00 0.00 C ATOM 737 OG SER A 46 -6.104 7.435 -0.353 1.00 0.00 O ATOM 0 H SER A 46 -3.350 6.056 -2.683 1.00 0.00 H new ATOM 0 HA SER A 46 -3.510 6.897 -0.055 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.873 7.734 -1.976 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.773 6.231 -1.990 1.00 0.00 H new ATOM 0 HG SER A 46 -6.856 7.891 -0.785 1.00 0.00 H new ATOM 743 N GLU A 47 -5.198 5.336 1.238 1.00 0.00 N ATOM 744 CA GLU A 47 -5.720 4.306 2.129 1.00 0.00 C ATOM 745 C GLU A 47 -7.040 3.750 1.603 1.00 0.00 C ATOM 746 O GLU A 47 -7.735 3.009 2.299 1.00 0.00 O ATOM 747 CB GLU A 47 -5.916 4.870 3.538 1.00 0.00 C ATOM 748 CG GLU A 47 -6.967 5.965 3.614 1.00 0.00 C ATOM 749 CD GLU A 47 -7.376 6.283 5.039 1.00 0.00 C ATOM 750 OE1 GLU A 47 -7.607 5.334 5.816 1.00 0.00 O ATOM 751 OE2 GLU A 47 -7.463 7.483 5.377 1.00 0.00 O ATOM 0 H GLU A 47 -5.391 6.291 1.539 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.994 3.494 2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.199 4.059 4.209 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.966 5.264 3.898 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.581 6.868 3.141 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.846 5.659 3.047 1.00 0.00 H new ATOM 758 N ASP A 48 -7.379 4.113 0.371 1.00 0.00 N ATOM 759 CA ASP A 48 -8.615 3.651 -0.249 1.00 0.00 C ATOM 760 C ASP A 48 -8.337 2.527 -1.243 1.00 0.00 C ATOM 761 O ASP A 48 -9.185 1.664 -1.473 1.00 0.00 O ATOM 762 CB ASP A 48 -9.321 4.809 -0.955 1.00 0.00 C ATOM 763 CG ASP A 48 -10.722 4.445 -1.407 1.00 0.00 C ATOM 764 OD1 ASP A 48 -10.937 3.275 -1.786 1.00 0.00 O ATOM 765 OD2 ASP A 48 -11.603 5.330 -1.383 1.00 0.00 O ATOM 0 H ASP A 48 -6.815 4.726 -0.218 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.264 3.265 0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.371 5.665 -0.282 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.732 5.117 -1.819 1.00 0.00 H new ATOM 770 N VAL A 49 -7.145 2.545 -1.831 1.00 0.00 N ATOM 771 CA VAL A 49 -6.755 1.528 -2.800 1.00 0.00 C ATOM 772 C VAL A 49 -7.043 0.127 -2.273 1.00 0.00 C ATOM 773 O VAL A 49 -6.745 -0.186 -1.120 1.00 0.00 O ATOM 774 CB VAL A 49 -5.260 1.634 -3.154 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.010 2.825 -4.066 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.419 1.735 -1.890 1.00 0.00 C ATOM 0 H VAL A 49 -6.433 3.253 -1.653 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.347 1.704 -3.698 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.966 0.730 -3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.948 2.884 -4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.583 2.706 -4.985 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.319 3.741 -3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.365 1.809 -2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.713 2.621 -1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.575 0.847 -1.277 1.00 0.00 H new ATOM 786 N GLU A 50 -7.624 -0.712 -3.124 1.00 0.00 N ATOM 787 CA GLU A 50 -7.953 -2.081 -2.743 1.00 0.00 C ATOM 788 C GLU A 50 -6.883 -3.054 -3.232 1.00 0.00 C ATOM 789 O GLU A 50 -6.795 -3.346 -4.425 1.00 0.00 O ATOM 790 CB GLU A 50 -9.317 -2.478 -3.310 1.00 0.00 C ATOM 791 CG GLU A 50 -9.370 -2.474 -4.828 1.00 0.00 C ATOM 792 CD GLU A 50 -10.789 -2.487 -5.362 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.386 -3.581 -5.437 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.303 -1.401 -5.706 1.00 0.00 O ATOM 0 H GLU A 50 -7.877 -0.468 -4.082 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.993 -2.129 -1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.575 -3.473 -2.949 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.074 -1.793 -2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.853 -1.591 -5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.834 -3.344 -5.209 1.00 0.00 H new ATOM 801 N ILE A 51 -6.074 -3.550 -2.303 1.00 0.00 N ATOM 802 CA ILE A 51 -5.012 -4.490 -2.639 1.00 0.00 C ATOM 803 C ILE A 51 -5.076 -5.731 -1.756 1.00 0.00 C ATOM 804 O ILE A 51 -5.675 -5.709 -0.681 1.00 0.00 O ATOM 805 CB ILE A 51 -3.622 -3.843 -2.495 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.580 -2.503 -3.233 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.545 -4.778 -3.024 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.597 -1.517 -2.641 1.00 0.00 C ATOM 0 H ILE A 51 -6.133 -3.317 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.164 -4.779 -3.679 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.431 -3.661 -1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.320 -2.680 -4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.576 -2.061 -3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.568 -4.306 -2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.563 -5.710 -2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.731 -4.988 -4.077 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.621 -0.590 -3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.868 -1.310 -1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.593 -1.939 -2.676 1.00 0.00 H new ATOM 820 N GLN A 52 -4.452 -6.811 -2.216 1.00 0.00 N ATOM 821 CA GLN A 52 -4.438 -8.062 -1.466 1.00 0.00 C ATOM 822 C GLN A 52 -4.002 -7.827 -0.023 1.00 0.00 C ATOM 823 O GLN A 52 -2.954 -7.233 0.230 1.00 0.00 O ATOM 824 CB GLN A 52 -3.503 -9.071 -2.135 1.00 0.00 C ATOM 825 CG GLN A 52 -3.925 -10.518 -1.932 1.00 0.00 C ATOM 826 CD GLN A 52 -4.994 -10.957 -2.913 1.00 0.00 C ATOM 827 OE1 GLN A 52 -5.234 -10.297 -3.924 1.00 0.00 O ATOM 828 NE2 GLN A 52 -5.643 -12.078 -2.618 1.00 0.00 N ATOM 0 H GLN A 52 -3.950 -6.845 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.451 -8.464 -1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.459 -8.860 -3.204 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.495 -8.936 -1.742 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.054 -11.165 -2.036 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.296 -10.645 -0.915 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.411 -12.593 -1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.373 -12.424 -3.241 1.00 0.00 H new ATOM 837 N ASP A 53 -4.814 -8.295 0.918 1.00 0.00 N ATOM 838 CA ASP A 53 -4.512 -8.137 2.336 1.00 0.00 C ATOM 839 C ASP A 53 -3.972 -6.740 2.624 1.00 0.00 C ATOM 840 O ASP A 53 -3.039 -6.574 3.409 1.00 0.00 O ATOM 841 CB ASP A 53 -3.499 -9.191 2.785 1.00 0.00 C ATOM 842 CG ASP A 53 -4.061 -10.598 2.721 1.00 0.00 C ATOM 843 OD1 ASP A 53 -4.997 -10.827 1.926 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.566 -11.470 3.466 1.00 0.00 O ATOM 0 H ASP A 53 -5.686 -8.787 0.725 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.437 -8.272 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.611 -9.129 2.156 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.183 -8.975 3.806 1.00 0.00 H new ATOM 849 N TYR A 54 -4.564 -5.738 1.982 1.00 0.00 N ATOM 850 CA TYR A 54 -4.140 -4.356 2.166 1.00 0.00 C ATOM 851 C TYR A 54 -4.472 -3.867 3.573 1.00 0.00 C ATOM 852 O TYR A 54 -3.680 -3.164 4.201 1.00 0.00 O ATOM 853 CB TYR A 54 -4.809 -3.452 1.129 1.00 0.00 C ATOM 854 CG TYR A 54 -4.300 -2.029 1.148 1.00 0.00 C ATOM 855 CD1 TYR A 54 -2.953 -1.753 1.348 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.167 -0.958 0.964 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.485 -0.454 1.366 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.708 0.344 0.980 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.366 0.591 1.182 1.00 0.00 C ATOM 860 OH TYR A 54 -2.903 1.887 1.199 1.00 0.00 O ATOM 0 H TYR A 54 -5.339 -5.858 1.330 1.00 0.00 H new ATOM 0 HA TYR A 54 -3.059 -4.314 2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.650 -3.873 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.885 -3.447 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.260 -2.569 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.218 -1.148 0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.435 -0.257 1.523 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.396 1.164 0.835 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.487 2.450 0.650 1.00 0.00 H new ATOM 870 N ASP A 55 -5.649 -4.243 4.060 1.00 0.00 N ATOM 871 CA ASP A 55 -6.088 -3.846 5.392 1.00 0.00 C ATOM 872 C ASP A 55 -5.165 -4.421 6.462 1.00 0.00 C ATOM 873 O ASP A 55 -4.897 -3.777 7.478 1.00 0.00 O ATOM 874 CB ASP A 55 -7.525 -4.308 5.639 1.00 0.00 C ATOM 875 CG ASP A 55 -8.522 -3.602 4.741 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.679 -2.371 4.881 1.00 0.00 O ATOM 877 OD2 ASP A 55 -9.146 -4.280 3.898 1.00 0.00 O ATOM 0 H ASP A 55 -6.317 -4.823 3.552 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.050 -2.758 5.450 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.591 -5.384 5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.788 -4.127 6.681 1.00 0.00 H new ATOM 882 N LEU A 56 -4.683 -5.636 6.229 1.00 0.00 N ATOM 883 CA LEU A 56 -3.790 -6.299 7.173 1.00 0.00 C ATOM 884 C LEU A 56 -2.478 -5.534 7.312 1.00 0.00 C ATOM 885 O LEU A 56 -2.080 -5.156 8.414 1.00 0.00 O ATOM 886 CB LEU A 56 -3.512 -7.734 6.721 1.00 0.00 C ATOM 887 CG LEU A 56 -4.703 -8.691 6.756 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.240 -10.127 6.564 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.466 -8.546 8.064 1.00 0.00 C ATOM 0 H LEU A 56 -4.895 -6.183 5.394 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.281 -6.320 8.146 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.125 -7.704 5.702 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.722 -8.145 7.350 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.374 -8.434 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.102 -10.794 6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.739 -10.222 5.601 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.547 -10.396 7.362 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.311 -9.235 8.071 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.804 -8.775 8.899 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.831 -7.524 8.161 1.00 0.00 H new ATOM 901 N PHE A 57 -1.810 -5.307 6.185 1.00 0.00 N ATOM 902 CA PHE A 57 -0.542 -4.585 6.180 1.00 0.00 C ATOM 903 C PHE A 57 -0.665 -3.266 6.937 1.00 0.00 C ATOM 904 O PHE A 57 0.133 -2.970 7.827 1.00 0.00 O ATOM 905 CB PHE A 57 -0.087 -4.322 4.744 1.00 0.00 C ATOM 906 CG PHE A 57 0.694 -5.457 4.145 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.082 -6.672 3.881 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.039 -5.308 3.846 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.798 -7.718 3.329 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.759 -6.351 3.294 1.00 0.00 C ATOM 911 CZ PHE A 57 2.138 -7.558 3.036 1.00 0.00 C ATOM 0 H PHE A 57 -2.125 -5.612 5.264 1.00 0.00 H new ATOM 0 HA PHE A 57 0.202 -5.203 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.962 -4.127 4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.525 -3.420 4.725 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.965 -6.803 4.109 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.530 -4.367 4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.310 -8.660 3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.806 -6.222 3.065 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.699 -8.374 2.606 1.00 0.00 H new ATOM 921 N LYS A 58 -1.670 -2.475 6.577 1.00 0.00 N ATOM 922 CA LYS A 58 -1.900 -1.187 7.221 1.00 0.00 C ATOM 923 C LYS A 58 -2.089 -1.357 8.725 1.00 0.00 C ATOM 924 O LYS A 58 -1.541 -0.592 9.518 1.00 0.00 O ATOM 925 CB LYS A 58 -3.128 -0.503 6.616 1.00 0.00 C ATOM 926 CG LYS A 58 -3.099 -0.433 5.099 1.00 0.00 C ATOM 927 CD LYS A 58 -4.501 -0.464 4.512 1.00 0.00 C ATOM 928 CE LYS A 58 -5.062 0.938 4.334 1.00 0.00 C ATOM 929 NZ LYS A 58 -6.544 0.965 4.480 1.00 0.00 N ATOM 0 H LYS A 58 -2.339 -2.704 5.842 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.023 -0.562 7.051 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.024 -1.039 6.930 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.205 0.508 7.017 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.593 0.480 4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.521 -1.269 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.482 -0.974 3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.157 -1.039 5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.612 1.605 5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -4.787 1.317 3.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.948 1.634 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -6.928 0.014 4.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -6.792 1.266 5.444 1.00 0.00 H new ATOM 943 N GLN A 59 -2.866 -2.364 9.109 1.00 0.00 N ATOM 944 CA GLN A 59 -3.126 -2.633 10.519 1.00 0.00 C ATOM 945 C GLN A 59 -1.843 -3.031 11.242 1.00 0.00 C ATOM 946 O GLN A 59 -1.628 -2.658 12.395 1.00 0.00 O ATOM 947 CB GLN A 59 -4.172 -3.739 10.664 1.00 0.00 C ATOM 948 CG GLN A 59 -4.495 -4.085 12.109 1.00 0.00 C ATOM 949 CD GLN A 59 -5.532 -3.159 12.713 1.00 0.00 C ATOM 950 OE1 GLN A 59 -5.215 -2.051 13.146 1.00 0.00 O ATOM 951 NE2 GLN A 59 -6.781 -3.609 12.745 1.00 0.00 N ATOM 0 H GLN A 59 -3.326 -3.007 8.465 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.509 -1.719 10.973 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.088 -3.430 10.160 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.815 -4.635 10.156 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.857 -5.112 12.161 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.582 -4.038 12.703 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.999 -4.534 12.375 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.522 -3.030 13.140 1.00 0.00 H new ATOM 960 N SER A 60 -0.996 -3.792 10.557 1.00 0.00 N ATOM 961 CA SER A 60 0.264 -4.245 11.136 1.00 0.00 C ATOM 962 C SER A 60 1.223 -3.075 11.331 1.00 0.00 C ATOM 963 O SER A 60 1.515 -2.679 12.460 1.00 0.00 O ATOM 964 CB SER A 60 0.909 -5.305 10.241 1.00 0.00 C ATOM 965 OG SER A 60 2.253 -5.544 10.621 1.00 0.00 O ATOM 0 H SER A 60 -1.159 -4.108 9.601 1.00 0.00 H new ATOM 0 HA SER A 60 0.051 -4.684 12.111 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.340 -6.233 10.303 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.874 -4.978 9.202 1.00 0.00 H new ATOM 0 HG SER A 60 2.642 -6.226 10.035 1.00 0.00 H new ATOM 971 N TYR A 61 1.711 -2.527 10.224 1.00 0.00 N ATOM 972 CA TYR A 61 2.640 -1.404 10.272 1.00 0.00 C ATOM 973 C TYR A 61 2.300 -0.465 11.426 1.00 0.00 C ATOM 974 O TYR A 61 3.182 -0.027 12.164 1.00 0.00 O ATOM 975 CB TYR A 61 2.613 -0.636 8.950 1.00 0.00 C ATOM 976 CG TYR A 61 3.467 0.612 8.957 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.845 0.533 9.116 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.896 1.869 8.804 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.629 1.671 9.124 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.672 3.012 8.809 1.00 0.00 C ATOM 981 CZ TYR A 61 5.038 2.907 8.970 1.00 0.00 C ATOM 982 OH TYR A 61 5.815 4.043 8.975 1.00 0.00 O ATOM 0 H TYR A 61 1.479 -2.842 9.282 1.00 0.00 H new ATOM 0 HA TYR A 61 3.642 -1.801 10.433 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.953 -1.294 8.150 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.584 -0.360 8.721 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.311 -0.434 9.235 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.827 1.954 8.679 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.699 1.593 9.250 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.212 3.982 8.688 1.00 0.00 H new ATOM 0 HH TYR A 61 5.244 4.830 8.854 1.00 0.00 H new ATOM 992 N TRP A 62 1.016 -0.162 11.574 1.00 0.00 N ATOM 993 CA TRP A 62 0.558 0.724 12.638 1.00 0.00 C ATOM 994 C TRP A 62 0.896 0.149 14.009 1.00 0.00 C ATOM 995 O TRP A 62 1.711 0.707 14.743 1.00 0.00 O ATOM 996 CB TRP A 62 -0.950 0.954 12.525 1.00 0.00 C ATOM 997 CG TRP A 62 -1.314 2.055 11.576 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.194 1.981 10.534 1.00 0.00 C ATOM 999 CD2 TRP A 62 -0.805 3.393 11.580 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.263 3.193 9.890 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.421 4.076 10.513 1.00 0.00 C ATOM 1002 CE3 TRP A 62 0.109 4.081 12.381 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.150 5.412 10.229 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 0.377 5.407 12.098 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.251 6.061 11.030 1.00 0.00 C ATOM 0 H TRP A 62 0.273 -0.516 10.971 1.00 0.00 H new ATOM 0 HA TRP A 62 1.073 1.678 12.528 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.428 0.030 12.199 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.349 1.188 13.512 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -2.753 1.100 10.257 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -2.846 3.401 9.080 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.598 3.586 13.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -1.632 5.918 9.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 1.083 5.948 12.711 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.021 7.098 10.835 1.00 0.00 H new ATOM 1016 N ASN A 63 0.265 -0.970 14.348 1.00 0.00 N ATOM 1017 CA ASN A 63 0.499 -1.621 15.633 1.00 0.00 C ATOM 1018 C ASN A 63 1.991 -1.690 15.943 1.00 0.00 C ATOM 1019 O ASN A 63 2.423 -1.360 17.048 1.00 0.00 O ATOM 1020 CB ASN A 63 -0.099 -3.029 15.631 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.569 -3.034 16.003 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.931 -3.317 17.145 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -2.424 -2.719 15.036 1.00 0.00 N ATOM 0 H ASN A 63 -0.412 -1.445 13.752 1.00 0.00 H new ATOM 0 HA ASN A 63 0.012 -1.028 16.407 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.024 -3.472 14.643 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.452 -3.656 16.332 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.426 -2.705 15.226 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -2.078 -2.491 14.104 1.00 0.00 H new ATOM 1030 N HIS A 64 2.775 -2.121 14.960 1.00 0.00 N ATOM 1031 CA HIS A 64 4.220 -2.233 15.127 1.00 0.00 C ATOM 1032 C HIS A 64 4.932 -1.025 14.526 1.00 0.00 C ATOM 1033 O HIS A 64 6.060 -0.706 14.902 1.00 0.00 O ATOM 1034 CB HIS A 64 4.733 -3.518 14.476 1.00 0.00 C ATOM 1035 CG HIS A 64 4.676 -4.711 15.379 1.00 0.00 C ATOM 1036 ND1 HIS A 64 5.774 -5.190 16.062 1.00 0.00 N ATOM 1037 CD2 HIS A 64 3.644 -5.522 15.711 1.00 0.00 C ATOM 1038 CE1 HIS A 64 5.420 -6.246 16.774 1.00 0.00 C ATOM 1039 NE2 HIS A 64 4.133 -6.468 16.579 1.00 0.00 N ATOM 0 H HIS A 64 2.434 -2.398 14.040 1.00 0.00 H new ATOM 0 HA HIS A 64 4.435 -2.265 16.195 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.145 -3.722 13.581 1.00 0.00 H new ATOM 0 HB3 HIS A 64 5.763 -3.366 14.153 1.00 0.00 H new ATOM 0 HD2 HIS A 64 2.626 -5.440 15.359 1.00 0.00 H new ATOM 0 HE1 HIS A 64 6.073 -6.828 17.408 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.590 -7.220 17.004 1.00 0.00 H new