USER MOD reduce.3.24.130724 H: found=0, std=0, add=608, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 610 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 47 GLN :FLIP amide:sc= -1.3 F(o=-2.2,f=-1.3) USER MOD Set 1.2: A 94 MET CE :methyl -162:sc= 0 (180deg=-0.263) USER MOD Set 2.1: A 26 GLN : amide:sc= 0.629 K(o=1,f=-0.11) USER MOD Set 2.2: A 69 GLN : amide:sc= 0.397 K(o=1,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 33:sc= 0.096 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -2.71! C(o=-2.7!,f=-5.7!) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -0.605 F(o=-1.6!,f=-0.6) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 75:sc= 0.00107 USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= -1.03 (180deg=-2.54!) USER MOD Single : A 35 GLN : amide:sc= -0.579 X(o=-0.58,f=-0.58) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -119:sc= -0.124 (180deg=-1.37) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.2!) USER MOD Single : A 73 THR OG1 : rot -59:sc= 0.663 USER MOD Single : A 74 MET CE :methyl -107:sc= -0.424 (180deg=-2.84!) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 SER OG : rot -118:sc= 0.716 USER MOD Single : A 95 CYS SG : rot -93:sc= 0.0484 USER MOD Single : A 99 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 168 N THR A 15 -9.013 7.938 10.533 1.00 0.00 N ATOM 169 CA THR A 15 -7.775 7.653 9.819 1.00 0.00 C ATOM 170 C THR A 15 -7.080 6.423 10.391 1.00 0.00 C ATOM 171 O THR A 15 -6.753 6.377 11.577 1.00 0.00 O ATOM 172 CB THR A 15 -6.805 8.849 9.877 1.00 0.00 C ATOM 173 OG1 THR A 15 -7.450 10.027 9.378 1.00 0.00 O ATOM 174 CG2 THR A 15 -5.551 8.569 9.063 1.00 0.00 C ATOM 0 HA THR A 15 -8.046 7.464 8.780 1.00 0.00 H new ATOM 0 HB THR A 15 -6.517 9.005 10.917 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.405 9.994 9.595 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.882 9.427 9.119 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.047 7.689 9.462 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.825 8.390 8.023 1.00 0.00 H new ATOM 182 N LYS A 16 -6.858 5.426 9.541 1.00 0.00 N ATOM 183 CA LYS A 16 -6.200 4.194 9.961 1.00 0.00 C ATOM 184 C LYS A 16 -4.686 4.307 9.812 1.00 0.00 C ATOM 185 O LYS A 16 -4.174 5.329 9.355 1.00 0.00 O ATOM 186 CB LYS A 16 -6.717 3.010 9.141 1.00 0.00 C ATOM 187 CG LYS A 16 -8.117 2.566 9.530 1.00 0.00 C ATOM 188 CD LYS A 16 -8.114 1.803 10.844 1.00 0.00 C ATOM 189 CE LYS A 16 -7.680 0.358 10.649 1.00 0.00 C ATOM 190 NZ LYS A 16 -7.277 -0.279 11.933 1.00 0.00 N ATOM 0 H LYS A 16 -7.124 5.447 8.557 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.432 4.028 11.013 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.711 3.280 8.085 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.032 2.170 9.260 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.766 3.438 9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.532 1.936 8.743 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.443 2.293 11.549 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.111 1.828 11.283 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.497 -0.209 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.846 0.321 9.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.988 -1.263 11.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.481 0.247 12.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.080 -0.267 12.594 1.00 0.00 H new ATOM 204 N GLU A 17 -3.977 3.251 10.198 1.00 0.00 N ATOM 205 CA GLU A 17 -2.522 3.234 10.105 1.00 0.00 C ATOM 206 C GLU A 17 -2.014 1.831 9.786 1.00 0.00 C ATOM 207 O GLU A 17 -2.657 0.834 10.119 1.00 0.00 O ATOM 208 CB GLU A 17 -1.900 3.728 11.413 1.00 0.00 C ATOM 209 CG GLU A 17 -1.641 5.225 11.437 1.00 0.00 C ATOM 210 CD GLU A 17 -1.744 5.812 12.831 1.00 0.00 C ATOM 211 OE1 GLU A 17 -1.512 5.067 13.806 1.00 0.00 O ATOM 212 OE2 GLU A 17 -2.055 7.016 12.947 1.00 0.00 O ATOM 0 H GLU A 17 -4.386 2.397 10.578 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.227 3.902 9.295 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.561 3.469 12.240 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.960 3.202 11.580 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.648 5.425 11.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.356 5.724 10.783 1.00 0.00 H new ATOM 219 N LEU A 18 -0.857 1.760 9.137 1.00 0.00 N ATOM 220 CA LEU A 18 -0.262 0.480 8.771 1.00 0.00 C ATOM 221 C LEU A 18 1.242 0.619 8.559 1.00 0.00 C ATOM 222 O LEU A 18 1.692 1.393 7.714 1.00 0.00 O ATOM 223 CB LEU A 18 -0.919 -0.066 7.501 1.00 0.00 C ATOM 224 CG LEU A 18 -0.950 -1.588 7.363 1.00 0.00 C ATOM 225 CD1 LEU A 18 -2.149 -2.166 8.100 1.00 0.00 C ATOM 226 CD2 LEU A 18 -0.979 -1.990 5.896 1.00 0.00 C ATOM 0 H LEU A 18 -0.312 2.574 8.853 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.432 -0.219 9.590 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.944 0.304 7.458 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.395 0.346 6.639 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.043 -1.993 7.812 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.155 -3.251 7.991 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.085 -1.908 9.157 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.067 -1.754 7.681 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.001 -3.077 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.868 -1.574 5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.089 -1.608 5.396 1.00 0.00 H new ATOM 238 N VAL A 19 2.016 -0.137 9.332 1.00 0.00 N ATOM 239 CA VAL A 19 3.470 -0.100 9.227 1.00 0.00 C ATOM 240 C VAL A 19 4.069 -1.490 9.411 1.00 0.00 C ATOM 241 O VAL A 19 3.845 -2.144 10.430 1.00 0.00 O ATOM 242 CB VAL A 19 4.083 0.853 10.269 1.00 0.00 C ATOM 243 CG1 VAL A 19 3.652 0.459 11.674 1.00 0.00 C ATOM 244 CG2 VAL A 19 5.600 0.865 10.152 1.00 0.00 C ATOM 0 H VAL A 19 1.660 -0.782 10.037 1.00 0.00 H new ATOM 0 HA VAL A 19 3.707 0.265 8.228 1.00 0.00 H new ATOM 0 HB VAL A 19 3.718 1.861 10.073 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.096 1.144 12.396 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.566 0.507 11.748 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.986 -0.557 11.886 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.017 1.544 10.896 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.986 -0.140 10.321 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.885 1.200 9.155 1.00 0.00 H new ATOM 254 N PHE A 20 4.832 -1.935 8.418 1.00 0.00 N ATOM 255 CA PHE A 20 5.464 -3.249 8.469 1.00 0.00 C ATOM 256 C PHE A 20 6.916 -3.171 8.009 1.00 0.00 C ATOM 257 O PHE A 20 7.382 -2.124 7.561 1.00 0.00 O ATOM 258 CB PHE A 20 4.693 -4.243 7.599 1.00 0.00 C ATOM 259 CG PHE A 20 4.160 -3.642 6.330 1.00 0.00 C ATOM 260 CD1 PHE A 20 2.943 -2.980 6.319 1.00 0.00 C ATOM 261 CD2 PHE A 20 4.877 -3.738 5.148 1.00 0.00 C ATOM 262 CE1 PHE A 20 2.450 -2.427 5.152 1.00 0.00 C ATOM 263 CE2 PHE A 20 4.390 -3.186 3.978 1.00 0.00 C ATOM 264 CZ PHE A 20 3.175 -2.528 3.981 1.00 0.00 C ATOM 0 H PHE A 20 5.028 -1.405 7.568 1.00 0.00 H new ATOM 0 HA PHE A 20 5.447 -3.594 9.503 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.347 -5.078 7.349 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.862 -4.650 8.176 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.373 -2.895 7.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.828 -4.250 5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.498 -1.916 5.156 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.958 -3.269 3.063 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.793 -2.093 3.069 1.00 0.00 H new ATOM 274 N SER A 21 7.627 -4.288 8.124 1.00 0.00 N ATOM 275 CA SER A 21 9.029 -4.347 7.724 1.00 0.00 C ATOM 276 C SER A 21 9.156 -4.616 6.228 1.00 0.00 C ATOM 277 O SER A 21 8.442 -5.452 5.673 1.00 0.00 O ATOM 278 CB SER A 21 9.761 -5.435 8.513 1.00 0.00 C ATOM 279 OG SER A 21 9.448 -6.724 8.014 1.00 0.00 O ATOM 0 H SER A 21 7.256 -5.164 8.491 1.00 0.00 H new ATOM 0 HA SER A 21 9.484 -3.381 7.942 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.837 -5.270 8.454 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.486 -5.372 9.566 1.00 0.00 H new ATOM 0 HG SER A 21 9.929 -7.402 8.533 1.00 0.00 H new ATOM 285 N SER A 22 10.069 -3.900 5.580 1.00 0.00 N ATOM 286 CA SER A 22 10.289 -4.057 4.147 1.00 0.00 C ATOM 287 C SER A 22 10.515 -5.523 3.790 1.00 0.00 C ATOM 288 O SER A 22 10.136 -5.976 2.710 1.00 0.00 O ATOM 289 CB SER A 22 11.488 -3.220 3.698 1.00 0.00 C ATOM 290 OG SER A 22 11.793 -3.456 2.335 1.00 0.00 O ATOM 0 H SER A 22 10.669 -3.205 6.025 1.00 0.00 H new ATOM 0 HA SER A 22 9.397 -3.707 3.627 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.273 -2.162 3.848 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.354 -3.460 4.315 1.00 0.00 H new ATOM 0 HG SER A 22 12.562 -2.908 2.072 1.00 0.00 H new ATOM 296 N ASN A 23 11.136 -6.260 4.705 1.00 0.00 N ATOM 297 CA ASN A 23 11.415 -7.675 4.487 1.00 0.00 C ATOM 298 C ASN A 23 10.178 -8.398 3.962 1.00 0.00 C ATOM 299 O ASN A 23 10.286 -9.356 3.196 1.00 0.00 O ATOM 300 CB ASN A 23 11.888 -8.329 5.787 1.00 0.00 C ATOM 301 CG ASN A 23 12.064 -9.828 5.649 1.00 0.00 C ATOM 302 OD1 ASN A 23 11.210 -10.516 5.090 1.00 0.00 O ATOM 303 ND2 ASN A 23 13.177 -10.343 6.160 1.00 0.00 N ATOM 0 H ASN A 23 11.456 -5.901 5.605 1.00 0.00 H new ATOM 0 HA ASN A 23 12.205 -7.754 3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.834 -7.881 6.092 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.167 -8.122 6.578 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.350 -11.346 6.097 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.858 -9.735 6.615 1.00 0.00 H new ATOM 310 N ILE A 24 9.006 -7.933 4.380 1.00 0.00 N ATOM 311 CA ILE A 24 7.749 -8.534 3.950 1.00 0.00 C ATOM 312 C ILE A 24 7.821 -8.975 2.492 1.00 0.00 C ATOM 313 O ILE A 24 8.008 -8.157 1.593 1.00 0.00 O ATOM 314 CB ILE A 24 6.570 -7.557 4.121 1.00 0.00 C ATOM 315 CG1 ILE A 24 5.242 -8.281 3.889 1.00 0.00 C ATOM 316 CG2 ILE A 24 6.714 -6.382 3.167 1.00 0.00 C ATOM 317 CD1 ILE A 24 4.036 -7.373 3.978 1.00 0.00 C ATOM 0 H ILE A 24 8.900 -7.142 5.016 1.00 0.00 H new ATOM 0 HA ILE A 24 7.583 -9.405 4.583 1.00 0.00 H new ATOM 0 HB ILE A 24 6.579 -7.174 5.141 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.261 -8.752 2.906 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.140 -9.080 4.623 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.874 -5.701 3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.645 -5.855 3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.727 -6.747 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.130 -7.953 3.803 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.992 -6.922 4.969 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.115 -6.588 3.226 1.00 0.00 H new ATOM 329 N GLY A 25 7.669 -10.277 2.265 1.00 0.00 N ATOM 330 CA GLY A 25 7.718 -10.805 0.915 1.00 0.00 C ATOM 331 C GLY A 25 6.475 -10.469 0.115 1.00 0.00 C ATOM 332 O GLY A 25 5.686 -9.612 0.514 1.00 0.00 O ATOM 0 H GLY A 25 7.513 -10.975 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.594 -10.406 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.838 -11.888 0.956 1.00 0.00 H new ATOM 336 N GLN A 26 6.300 -11.144 -1.016 1.00 0.00 N ATOM 337 CA GLN A 26 5.145 -10.909 -1.875 1.00 0.00 C ATOM 338 C GLN A 26 3.911 -11.623 -1.333 1.00 0.00 C ATOM 339 O GLN A 26 2.816 -11.059 -1.307 1.00 0.00 O ATOM 340 CB GLN A 26 5.438 -11.383 -3.300 1.00 0.00 C ATOM 341 CG GLN A 26 4.260 -11.224 -4.247 1.00 0.00 C ATOM 342 CD GLN A 26 3.918 -9.771 -4.515 1.00 0.00 C ATOM 343 OE1 GLN A 26 3.074 -9.185 -3.837 1.00 0.00 O ATOM 344 NE2 GLN A 26 4.573 -9.183 -5.509 1.00 0.00 N ATOM 0 H GLN A 26 6.943 -11.858 -1.359 1.00 0.00 H new ATOM 0 HA GLN A 26 4.946 -9.837 -1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.287 -10.824 -3.693 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.732 -12.432 -3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.488 -11.720 -5.191 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.389 -11.726 -3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.265 -9.707 -6.045 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.385 -8.207 -5.737 1.00 0.00 H new ATOM 353 N HIS A 27 4.094 -12.866 -0.900 1.00 0.00 N ATOM 354 CA HIS A 27 2.994 -13.657 -0.358 1.00 0.00 C ATOM 355 C HIS A 27 2.345 -12.945 0.825 1.00 0.00 C ATOM 356 O HIS A 27 1.120 -12.866 0.918 1.00 0.00 O ATOM 357 CB HIS A 27 3.494 -15.036 0.073 1.00 0.00 C ATOM 358 CG HIS A 27 2.552 -15.756 0.987 1.00 0.00 C ATOM 359 ND1 HIS A 27 1.208 -15.667 1.122 1.00 0.00 N flip ATOM 360 CD2 HIS A 27 2.966 -16.696 1.907 1.00 0.00 C flip ATOM 361 CE1 HIS A 27 0.838 -16.547 2.109 1.00 0.00 C flip ATOM 362 NE2 HIS A 27 1.918 -17.156 2.566 1.00 0.00 N flip ATOM 0 H HIS A 27 4.993 -13.348 -0.914 1.00 0.00 H new ATOM 0 HA HIS A 27 2.246 -13.779 -1.141 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.663 -15.646 -0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.457 -14.925 0.571 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.586 -15.059 0.589 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.988 -17.008 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.171 -16.714 2.455 1.00 0.00 H new ATOM 371 N ASP A 28 3.174 -12.431 1.727 1.00 0.00 N ATOM 372 CA ASP A 28 2.681 -11.726 2.904 1.00 0.00 C ATOM 373 C ASP A 28 2.065 -10.385 2.516 1.00 0.00 C ATOM 374 O ASP A 28 0.978 -10.033 2.977 1.00 0.00 O ATOM 375 CB ASP A 28 3.816 -11.508 3.907 1.00 0.00 C ATOM 376 CG ASP A 28 4.391 -12.813 4.422 1.00 0.00 C ATOM 377 OD1 ASP A 28 3.687 -13.842 4.350 1.00 0.00 O ATOM 378 OD2 ASP A 28 5.546 -12.805 4.896 1.00 0.00 O ATOM 0 H ASP A 28 4.190 -12.489 1.665 1.00 0.00 H new ATOM 0 HA ASP A 28 1.909 -12.340 3.368 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.608 -10.927 3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.447 -10.920 4.747 1.00 0.00 H new ATOM 383 N LEU A 29 2.765 -9.641 1.668 1.00 0.00 N ATOM 384 CA LEU A 29 2.287 -8.338 1.218 1.00 0.00 C ATOM 385 C LEU A 29 0.913 -8.457 0.568 1.00 0.00 C ATOM 386 O LEU A 29 0.093 -7.542 0.653 1.00 0.00 O ATOM 387 CB LEU A 29 3.280 -7.722 0.231 1.00 0.00 C ATOM 388 CG LEU A 29 2.927 -6.330 -0.294 1.00 0.00 C ATOM 389 CD1 LEU A 29 2.967 -5.308 0.832 1.00 0.00 C ATOM 390 CD2 LEU A 29 3.874 -5.927 -1.416 1.00 0.00 C ATOM 0 H LEU A 29 3.666 -9.917 1.278 1.00 0.00 H new ATOM 0 HA LEU A 29 2.201 -7.689 2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.256 -7.670 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.380 -8.395 -0.620 1.00 0.00 H new ATOM 0 HG LEU A 29 1.913 -6.360 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.713 -4.324 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.249 -5.587 1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.968 -5.280 1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.608 -4.934 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.898 -5.915 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.795 -6.644 -2.233 1.00 0.00 H new ATOM 402 N ASP A 30 0.666 -9.591 -0.079 1.00 0.00 N ATOM 403 CA ASP A 30 -0.610 -9.831 -0.742 1.00 0.00 C ATOM 404 C ASP A 30 -1.774 -9.559 0.207 1.00 0.00 C ATOM 405 O ASP A 30 -2.796 -8.998 -0.191 1.00 0.00 O ATOM 406 CB ASP A 30 -0.680 -11.270 -1.255 1.00 0.00 C ATOM 407 CG ASP A 30 -1.775 -11.465 -2.285 1.00 0.00 C ATOM 408 OD1 ASP A 30 -2.953 -11.223 -1.951 1.00 0.00 O ATOM 409 OD2 ASP A 30 -1.454 -11.862 -3.425 1.00 0.00 O ATOM 0 H ASP A 30 1.333 -10.359 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.686 -9.148 -1.588 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.280 -11.543 -1.693 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.851 -11.944 -0.416 1.00 0.00 H new ATOM 414 N THR A 31 -1.613 -9.962 1.463 1.00 0.00 N ATOM 415 CA THR A 31 -2.650 -9.764 2.468 1.00 0.00 C ATOM 416 C THR A 31 -2.720 -8.305 2.906 1.00 0.00 C ATOM 417 O THR A 31 -3.789 -7.694 2.896 1.00 0.00 O ATOM 418 CB THR A 31 -2.410 -10.649 3.705 1.00 0.00 C ATOM 419 OG1 THR A 31 -2.244 -12.014 3.306 1.00 0.00 O ATOM 420 CG2 THR A 31 -3.571 -10.539 4.683 1.00 0.00 C ATOM 0 H THR A 31 -0.774 -10.428 1.809 1.00 0.00 H new ATOM 0 HA THR A 31 -3.596 -10.047 2.006 1.00 0.00 H new ATOM 0 HB THR A 31 -1.503 -10.303 4.201 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.090 -12.570 4.098 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.379 -11.173 5.549 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.677 -9.504 5.008 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.490 -10.861 4.194 1.00 0.00 H new ATOM 428 N LYS A 32 -1.575 -7.753 3.291 1.00 0.00 N ATOM 429 CA LYS A 32 -1.504 -6.365 3.731 1.00 0.00 C ATOM 430 C LYS A 32 -2.312 -5.459 2.807 1.00 0.00 C ATOM 431 O LYS A 32 -3.104 -4.635 3.265 1.00 0.00 O ATOM 432 CB LYS A 32 -0.048 -5.896 3.778 1.00 0.00 C ATOM 433 CG LYS A 32 0.797 -6.638 4.799 1.00 0.00 C ATOM 434 CD LYS A 32 0.460 -6.210 6.218 1.00 0.00 C ATOM 435 CE LYS A 32 1.610 -6.493 7.173 1.00 0.00 C ATOM 436 NZ LYS A 32 1.290 -6.073 8.565 1.00 0.00 N ATOM 0 H LYS A 32 -0.682 -8.246 3.307 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.930 -6.306 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.397 -6.021 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.025 -4.830 4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.637 -7.711 4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.853 -6.452 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.227 -5.145 6.233 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.433 -6.736 6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.840 -7.558 7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.503 -5.969 6.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.098 -6.282 9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.095 -5.052 8.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.453 -6.591 8.900 1.00 0.00 H new ATOM 450 N SER A 33 -2.107 -5.618 1.503 1.00 0.00 N ATOM 451 CA SER A 33 -2.814 -4.812 0.515 1.00 0.00 C ATOM 452 C SER A 33 -4.320 -5.033 0.611 1.00 0.00 C ATOM 453 O SER A 33 -5.094 -4.082 0.719 1.00 0.00 O ATOM 454 CB SER A 33 -2.326 -5.153 -0.895 1.00 0.00 C ATOM 455 OG SER A 33 -0.943 -4.879 -1.036 1.00 0.00 O ATOM 0 H SER A 33 -1.457 -6.297 1.107 1.00 0.00 H new ATOM 0 HA SER A 33 -2.605 -3.762 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.514 -6.206 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.891 -4.577 -1.628 1.00 0.00 H new ATOM 0 HG SER A 33 -0.424 -5.569 -0.572 1.00 0.00 H new ATOM 461 N LYS A 34 -4.730 -6.297 0.571 1.00 0.00 N ATOM 462 CA LYS A 34 -6.143 -6.646 0.655 1.00 0.00 C ATOM 463 C LYS A 34 -6.815 -5.923 1.818 1.00 0.00 C ATOM 464 O LYS A 34 -7.862 -5.300 1.651 1.00 0.00 O ATOM 465 CB LYS A 34 -6.307 -8.159 0.818 1.00 0.00 C ATOM 466 CG LYS A 34 -6.339 -8.913 -0.501 1.00 0.00 C ATOM 467 CD LYS A 34 -6.104 -10.400 -0.298 1.00 0.00 C ATOM 468 CE LYS A 34 -7.398 -11.129 0.030 1.00 0.00 C ATOM 469 NZ LYS A 34 -8.003 -10.642 1.300 1.00 0.00 N ATOM 0 H LYS A 34 -4.103 -7.097 0.481 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.624 -6.332 -0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.487 -8.542 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.229 -8.359 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.303 -8.759 -0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.578 -8.511 -1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.663 -10.826 -1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.386 -10.549 0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.108 -10.993 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.203 -12.199 0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.572 -11.401 1.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.249 -10.363 1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.611 -9.822 1.103 1.00 0.00 H new ATOM 483 N GLN A 35 -6.203 -6.011 2.995 1.00 0.00 N ATOM 484 CA GLN A 35 -6.742 -5.364 4.186 1.00 0.00 C ATOM 485 C GLN A 35 -7.040 -3.892 3.918 1.00 0.00 C ATOM 486 O GLN A 35 -8.126 -3.402 4.228 1.00 0.00 O ATOM 487 CB GLN A 35 -5.760 -5.494 5.351 1.00 0.00 C ATOM 488 CG GLN A 35 -6.417 -5.372 6.717 1.00 0.00 C ATOM 489 CD GLN A 35 -7.660 -6.231 6.845 1.00 0.00 C ATOM 490 OE1 GLN A 35 -8.778 -5.720 6.911 1.00 0.00 O ATOM 491 NE2 GLN A 35 -7.470 -7.545 6.882 1.00 0.00 N ATOM 0 H GLN A 35 -5.335 -6.523 3.149 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.675 -5.863 4.449 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.256 -6.458 5.284 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.993 -4.726 5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -5.701 -5.658 7.487 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.680 -4.330 6.898 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.525 -7.926 6.824 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.269 -8.174 6.968 1.00 0.00 H new ATOM 500 N ILE A 36 -6.069 -3.193 3.341 1.00 0.00 N ATOM 501 CA ILE A 36 -6.228 -1.777 3.031 1.00 0.00 C ATOM 502 C ILE A 36 -7.421 -1.547 2.110 1.00 0.00 C ATOM 503 O ILE A 36 -8.267 -0.693 2.377 1.00 0.00 O ATOM 504 CB ILE A 36 -4.963 -1.201 2.367 1.00 0.00 C ATOM 505 CG1 ILE A 36 -3.776 -1.275 3.330 1.00 0.00 C ATOM 506 CG2 ILE A 36 -5.204 0.235 1.926 1.00 0.00 C ATOM 507 CD1 ILE A 36 -2.439 -1.057 2.659 1.00 0.00 C ATOM 0 H ILE A 36 -5.164 -3.583 3.079 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.398 -1.264 3.977 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.730 -1.798 1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.907 -0.528 4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.774 -2.250 3.817 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.301 0.628 1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.025 0.263 1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.459 0.844 2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.644 -1.123 3.402 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.287 -1.820 1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.421 -0.071 2.195 1.00 0.00 H new ATOM 519 N GLN A 37 -7.483 -2.315 1.027 1.00 0.00 N ATOM 520 CA GLN A 37 -8.575 -2.195 0.068 1.00 0.00 C ATOM 521 C GLN A 37 -9.911 -2.023 0.782 1.00 0.00 C ATOM 522 O GLN A 37 -10.689 -1.127 0.455 1.00 0.00 O ATOM 523 CB GLN A 37 -8.622 -3.426 -0.839 1.00 0.00 C ATOM 524 CG GLN A 37 -9.339 -3.183 -2.157 1.00 0.00 C ATOM 525 CD GLN A 37 -9.376 -4.416 -3.038 1.00 0.00 C ATOM 526 OE1 GLN A 37 -9.603 -5.528 -2.560 1.00 0.00 O ATOM 527 NE2 GLN A 37 -9.152 -4.226 -4.333 1.00 0.00 N ATOM 0 H GLN A 37 -6.791 -3.026 0.792 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.394 -1.310 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.603 -3.755 -1.044 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.119 -4.239 -0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.359 -2.854 -1.956 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.843 -2.374 -2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.968 -3.287 -4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.164 -5.019 -4.974 1.00 0.00 H new ATOM 536 N GLN A 38 -10.171 -2.888 1.757 1.00 0.00 N ATOM 537 CA GLN A 38 -11.414 -2.832 2.517 1.00 0.00 C ATOM 538 C GLN A 38 -11.602 -1.460 3.154 1.00 0.00 C ATOM 539 O GLN A 38 -12.672 -0.860 3.055 1.00 0.00 O ATOM 540 CB GLN A 38 -11.426 -3.915 3.597 1.00 0.00 C ATOM 541 CG GLN A 38 -11.786 -5.295 3.071 1.00 0.00 C ATOM 542 CD GLN A 38 -11.983 -6.309 4.181 1.00 0.00 C ATOM 543 OE1 GLN A 38 -11.977 -5.963 5.362 1.00 0.00 O ATOM 544 NE2 GLN A 38 -12.159 -7.571 3.806 1.00 0.00 N ATOM 0 H GLN A 38 -9.537 -3.636 2.039 1.00 0.00 H new ATOM 0 HA GLN A 38 -12.239 -3.008 1.827 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.443 -3.959 4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.138 -3.634 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -12.699 -5.227 2.479 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.998 -5.642 2.403 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -12.157 -7.814 2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -12.296 -8.297 4.509 1.00 0.00 H new ATOM 553 N TRP A 39 -10.555 -0.969 3.808 1.00 0.00 N ATOM 554 CA TRP A 39 -10.605 0.334 4.462 1.00 0.00 C ATOM 555 C TRP A 39 -10.914 1.437 3.456 1.00 0.00 C ATOM 556 O TRP A 39 -11.793 2.269 3.685 1.00 0.00 O ATOM 557 CB TRP A 39 -9.278 0.625 5.165 1.00 0.00 C ATOM 558 CG TRP A 39 -9.082 -0.173 6.418 1.00 0.00 C ATOM 559 CD1 TRP A 39 -10.054 -0.613 7.271 1.00 0.00 C ATOM 560 CD2 TRP A 39 -7.836 -0.625 6.960 1.00 0.00 C ATOM 561 NE1 TRP A 39 -9.487 -1.311 8.310 1.00 0.00 N ATOM 562 CE2 TRP A 39 -8.128 -1.333 8.142 1.00 0.00 C ATOM 563 CE3 TRP A 39 -6.502 -0.503 6.560 1.00 0.00 C ATOM 564 CZ2 TRP A 39 -7.135 -1.914 8.926 1.00 0.00 C ATOM 565 CZ3 TRP A 39 -5.518 -1.079 7.340 1.00 0.00 C ATOM 566 CH2 TRP A 39 -5.838 -1.778 8.511 1.00 0.00 C ATOM 0 H TRP A 39 -9.662 -1.453 3.899 1.00 0.00 H new ATOM 0 HA TRP A 39 -11.404 0.311 5.203 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -8.458 0.416 4.478 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -9.229 1.687 5.407 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -11.112 -0.438 7.147 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.996 -1.743 9.081 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -6.245 0.032 5.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -7.380 -2.453 9.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.484 -0.989 7.042 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -5.046 -2.218 9.098 1.00 0.00 H new ATOM 577 N ILE A 40 -10.189 1.437 2.343 1.00 0.00 N ATOM 578 CA ILE A 40 -10.388 2.438 1.302 1.00 0.00 C ATOM 579 C ILE A 40 -11.858 2.533 0.905 1.00 0.00 C ATOM 580 O ILE A 40 -12.415 3.625 0.811 1.00 0.00 O ATOM 581 CB ILE A 40 -9.549 2.122 0.050 1.00 0.00 C ATOM 582 CG1 ILE A 40 -8.057 2.265 0.359 1.00 0.00 C ATOM 583 CG2 ILE A 40 -9.947 3.037 -1.099 1.00 0.00 C ATOM 584 CD1 ILE A 40 -7.636 3.686 0.661 1.00 0.00 C ATOM 0 H ILE A 40 -9.458 0.755 2.139 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.063 3.393 1.715 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.742 1.091 -0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -7.808 1.632 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.481 1.897 -0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -9.345 2.802 -1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.002 2.891 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.780 4.075 -0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.567 3.712 0.871 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.853 4.320 -0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -8.185 4.051 1.529 1.00 0.00 H new ATOM 596 N GLU A 41 -12.478 1.380 0.675 1.00 0.00 N ATOM 597 CA GLU A 41 -13.884 1.334 0.289 1.00 0.00 C ATOM 598 C GLU A 41 -14.730 2.206 1.211 1.00 0.00 C ATOM 599 O GLU A 41 -15.628 2.918 0.760 1.00 0.00 O ATOM 600 CB GLU A 41 -14.397 -0.108 0.319 1.00 0.00 C ATOM 601 CG GLU A 41 -13.734 -1.012 -0.706 1.00 0.00 C ATOM 602 CD GLU A 41 -14.393 -0.930 -2.069 1.00 0.00 C ATOM 603 OE1 GLU A 41 -14.763 0.189 -2.483 1.00 0.00 O ATOM 604 OE2 GLU A 41 -14.539 -1.984 -2.722 1.00 0.00 O ATOM 0 H GLU A 41 -12.030 0.467 0.749 1.00 0.00 H new ATOM 0 HA GLU A 41 -13.969 1.721 -0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.235 -0.522 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.473 -0.105 0.146 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.682 -0.741 -0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.767 -2.042 -0.352 1.00 0.00 H new ATOM 611 N LYS A 42 -14.438 2.145 2.506 1.00 0.00 N ATOM 612 CA LYS A 42 -15.170 2.928 3.494 1.00 0.00 C ATOM 613 C LYS A 42 -14.601 4.340 3.599 1.00 0.00 C ATOM 614 O LYS A 42 -14.640 4.958 4.663 1.00 0.00 O ATOM 615 CB LYS A 42 -15.117 2.242 4.861 1.00 0.00 C ATOM 616 CG LYS A 42 -15.919 0.954 4.927 1.00 0.00 C ATOM 617 CD LYS A 42 -15.345 -0.008 5.953 1.00 0.00 C ATOM 618 CE LYS A 42 -14.133 -0.747 5.408 1.00 0.00 C ATOM 619 NZ LYS A 42 -13.571 -1.702 6.403 1.00 0.00 N ATOM 0 H LYS A 42 -13.699 1.561 2.896 1.00 0.00 H new ATOM 0 HA LYS A 42 -16.208 2.997 3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -14.078 2.026 5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -15.490 2.931 5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -16.955 1.182 5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -15.927 0.479 3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.064 0.542 6.851 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -16.110 -0.727 6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.414 -1.288 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.366 -0.026 5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.747 -2.185 5.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.279 -1.183 7.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -14.294 -2.405 6.656 1.00 0.00 H new ATOM 633 N LYS A 43 -14.075 4.845 2.488 1.00 0.00 N ATOM 634 CA LYS A 43 -13.500 6.184 2.454 1.00 0.00 C ATOM 635 C LYS A 43 -12.714 6.472 3.729 1.00 0.00 C ATOM 636 O LYS A 43 -12.932 7.489 4.388 1.00 0.00 O ATOM 637 CB LYS A 43 -14.603 7.230 2.275 1.00 0.00 C ATOM 638 CG LYS A 43 -14.977 7.477 0.824 1.00 0.00 C ATOM 639 CD LYS A 43 -16.074 6.532 0.362 1.00 0.00 C ATOM 640 CE LYS A 43 -16.903 7.145 -0.756 1.00 0.00 C ATOM 641 NZ LYS A 43 -17.964 8.048 -0.229 1.00 0.00 N ATOM 0 H LYS A 43 -14.035 4.347 1.599 1.00 0.00 H new ATOM 0 HA LYS A 43 -12.816 6.237 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -15.490 6.907 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.278 8.169 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.309 8.508 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.097 7.350 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.630 5.598 0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -16.722 6.285 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.251 7.704 -1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -17.362 6.351 -1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -18.507 8.446 -1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -18.602 7.509 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -17.525 8.820 0.312 1.00 0.00 H new ATOM 655 N TYR A 44 -11.798 5.572 4.069 1.00 0.00 N ATOM 656 CA TYR A 44 -10.980 5.729 5.266 1.00 0.00 C ATOM 657 C TYR A 44 -9.519 5.971 4.899 1.00 0.00 C ATOM 658 O TYR A 44 -8.926 5.213 4.130 1.00 0.00 O ATOM 659 CB TYR A 44 -11.096 4.489 6.155 1.00 0.00 C ATOM 660 CG TYR A 44 -12.371 4.442 6.965 1.00 0.00 C ATOM 661 CD1 TYR A 44 -12.832 5.568 7.637 1.00 0.00 C ATOM 662 CD2 TYR A 44 -13.114 3.273 7.061 1.00 0.00 C ATOM 663 CE1 TYR A 44 -13.997 5.530 8.379 1.00 0.00 C ATOM 664 CE2 TYR A 44 -14.281 3.226 7.800 1.00 0.00 C ATOM 665 CZ TYR A 44 -14.717 4.357 8.458 1.00 0.00 C ATOM 666 OH TYR A 44 -15.878 4.314 9.196 1.00 0.00 O ATOM 0 H TYR A 44 -11.603 4.726 3.533 1.00 0.00 H new ATOM 0 HA TYR A 44 -11.347 6.597 5.815 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -11.039 3.598 5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -10.243 4.457 6.833 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -12.270 6.488 7.578 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -12.774 2.385 6.549 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -14.342 6.414 8.894 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -14.848 2.309 7.862 1.00 0.00 H new ATOM 0 HH TYR A 44 -16.264 3.414 9.147 1.00 0.00 H new ATOM 676 N HIS A 45 -8.944 7.032 5.455 1.00 0.00 N ATOM 677 CA HIS A 45 -7.552 7.375 5.188 1.00 0.00 C ATOM 678 C HIS A 45 -6.610 6.357 5.825 1.00 0.00 C ATOM 679 O HIS A 45 -6.530 6.250 7.048 1.00 0.00 O ATOM 680 CB HIS A 45 -7.239 8.776 5.716 1.00 0.00 C ATOM 681 CG HIS A 45 -7.561 9.868 4.743 1.00 0.00 C ATOM 682 ND1 HIS A 45 -6.615 10.450 3.925 1.00 0.00 N ATOM 683 CD2 HIS A 45 -8.732 10.482 4.458 1.00 0.00 C ATOM 684 CE1 HIS A 45 -7.191 11.377 3.181 1.00 0.00 C ATOM 685 NE2 HIS A 45 -8.476 11.416 3.484 1.00 0.00 N ATOM 0 H HIS A 45 -9.420 7.669 6.093 1.00 0.00 H new ATOM 0 HA HIS A 45 -7.401 7.359 4.109 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -7.800 8.943 6.635 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -6.181 8.830 5.974 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.690 10.276 4.912 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.695 11.998 2.449 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.166 12.038 3.063 1.00 0.00 H new ATOM 694 N VAL A 46 -5.899 5.610 4.986 1.00 0.00 N ATOM 695 CA VAL A 46 -4.963 4.601 5.466 1.00 0.00 C ATOM 696 C VAL A 46 -3.520 5.060 5.288 1.00 0.00 C ATOM 697 O VAL A 46 -3.064 5.282 4.167 1.00 0.00 O ATOM 698 CB VAL A 46 -5.157 3.261 4.732 1.00 0.00 C ATOM 699 CG1 VAL A 46 -4.233 2.198 5.307 1.00 0.00 C ATOM 700 CG2 VAL A 46 -6.610 2.816 4.812 1.00 0.00 C ATOM 0 H VAL A 46 -5.954 5.685 3.970 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.168 4.459 6.527 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.901 3.401 3.682 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.384 1.258 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.197 2.516 5.193 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.455 2.057 6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.729 1.868 4.288 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.896 2.692 5.857 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.247 3.569 4.348 1.00 0.00 H new ATOM 710 N GLN A 47 -2.808 5.201 6.402 1.00 0.00 N ATOM 711 CA GLN A 47 -1.417 5.634 6.368 1.00 0.00 C ATOM 712 C GLN A 47 -0.473 4.437 6.381 1.00 0.00 C ATOM 713 O GLN A 47 -0.478 3.638 7.318 1.00 0.00 O ATOM 714 CB GLN A 47 -1.116 6.548 7.558 1.00 0.00 C ATOM 715 CG GLN A 47 0.369 6.756 7.805 1.00 0.00 C ATOM 716 CD GLN A 47 0.660 8.032 8.570 1.00 0.00 C ATOM 717 OE1 GLN A 47 0.184 9.157 8.050 1.00 0.00 O flip ATOM 718 NE2 GLN A 47 1.306 8.007 9.618 1.00 0.00 N flip ATOM 0 H GLN A 47 -3.172 5.022 7.338 1.00 0.00 H new ATOM 0 HA GLN A 47 -1.259 6.188 5.443 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -1.587 7.517 7.390 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.569 6.125 8.454 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.764 5.906 8.361 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.892 6.783 6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.653 7.120 9.982 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.494 8.874 10.122 1.00 0.00 H new ATOM 727 N VAL A 48 0.338 4.317 5.334 1.00 0.00 N ATOM 728 CA VAL A 48 1.288 3.217 5.225 1.00 0.00 C ATOM 729 C VAL A 48 2.700 3.673 5.576 1.00 0.00 C ATOM 730 O VAL A 48 3.115 4.776 5.220 1.00 0.00 O ATOM 731 CB VAL A 48 1.293 2.617 3.806 1.00 0.00 C ATOM 732 CG1 VAL A 48 2.283 1.467 3.715 1.00 0.00 C ATOM 733 CG2 VAL A 48 -0.105 2.160 3.416 1.00 0.00 C ATOM 0 H VAL A 48 0.356 4.969 4.549 1.00 0.00 H new ATOM 0 HA VAL A 48 0.969 2.453 5.934 1.00 0.00 H new ATOM 0 HB VAL A 48 1.607 3.390 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.272 1.056 2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.284 1.829 3.948 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.004 0.689 4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.083 1.739 2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.450 1.402 4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.785 3.011 3.438 1.00 0.00 H new ATOM 743 N THR A 49 3.435 2.816 6.277 1.00 0.00 N ATOM 744 CA THR A 49 4.801 3.130 6.678 1.00 0.00 C ATOM 745 C THR A 49 5.721 1.930 6.486 1.00 0.00 C ATOM 746 O THR A 49 5.492 0.863 7.057 1.00 0.00 O ATOM 747 CB THR A 49 4.865 3.582 8.150 1.00 0.00 C ATOM 748 OG1 THR A 49 3.681 4.311 8.490 1.00 0.00 O ATOM 749 CG2 THR A 49 6.090 4.449 8.397 1.00 0.00 C ATOM 0 H THR A 49 3.107 1.899 6.579 1.00 0.00 H new ATOM 0 HA THR A 49 5.137 3.947 6.040 1.00 0.00 H new ATOM 0 HB THR A 49 4.937 2.694 8.777 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.729 4.593 9.427 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.114 4.756 9.443 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.991 3.881 8.165 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.045 5.333 7.760 1.00 0.00 H new ATOM 757 N ILE A 50 6.761 2.111 5.680 1.00 0.00 N ATOM 758 CA ILE A 50 7.717 1.042 5.415 1.00 0.00 C ATOM 759 C ILE A 50 9.049 1.312 6.107 1.00 0.00 C ATOM 760 O ILE A 50 9.756 2.261 5.770 1.00 0.00 O ATOM 761 CB ILE A 50 7.962 0.868 3.905 1.00 0.00 C ATOM 762 CG1 ILE A 50 6.651 0.538 3.188 1.00 0.00 C ATOM 763 CG2 ILE A 50 8.995 -0.221 3.658 1.00 0.00 C ATOM 764 CD1 ILE A 50 6.749 0.619 1.681 1.00 0.00 C ATOM 0 H ILE A 50 6.964 2.987 5.199 1.00 0.00 H new ATOM 0 HA ILE A 50 7.283 0.125 5.813 1.00 0.00 H new ATOM 0 HB ILE A 50 8.348 1.805 3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.335 -0.466 3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.876 1.224 3.531 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.157 -0.332 2.586 1.00 0.00 H new ATOM 0 HG22 ILE A 50 9.934 0.052 4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.635 -1.164 4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.783 0.373 1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.034 1.630 1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.500 -0.087 1.327 1.00 0.00 H new ATOM 776 N LYS A 51 9.387 0.468 7.076 1.00 0.00 N ATOM 777 CA LYS A 51 10.636 0.611 7.815 1.00 0.00 C ATOM 778 C LYS A 51 11.697 -0.344 7.280 1.00 0.00 C ATOM 779 O LYS A 51 11.517 -1.562 7.302 1.00 0.00 O ATOM 780 CB LYS A 51 10.404 0.350 9.305 1.00 0.00 C ATOM 781 CG LYS A 51 9.629 1.454 10.003 1.00 0.00 C ATOM 782 CD LYS A 51 9.726 1.334 11.515 1.00 0.00 C ATOM 783 CE LYS A 51 8.925 0.149 12.032 1.00 0.00 C ATOM 784 NZ LYS A 51 9.722 -1.108 12.018 1.00 0.00 N ATOM 0 H LYS A 51 8.813 -0.323 7.368 1.00 0.00 H new ATOM 0 HA LYS A 51 10.992 1.633 7.683 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.865 -0.590 9.421 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.368 0.227 9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.014 2.424 9.689 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.583 1.413 9.700 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.771 1.223 11.806 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.361 2.251 11.978 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.588 0.354 13.048 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.032 0.020 11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.264 -1.803 11.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.681 -0.907 11.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.779 -1.494 12.982 1.00 0.00 H new ATOM 978 N THR A 63 12.356 0.347 -1.984 1.00 0.00 N ATOM 979 CA THR A 63 11.324 0.413 -0.956 1.00 0.00 C ATOM 980 C THR A 63 10.104 1.180 -1.452 1.00 0.00 C ATOM 981 O THR A 63 9.045 1.151 -0.826 1.00 0.00 O ATOM 982 CB THR A 63 11.851 1.083 0.327 1.00 0.00 C ATOM 983 OG1 THR A 63 12.703 0.178 1.038 1.00 0.00 O ATOM 984 CG2 THR A 63 10.701 1.515 1.223 1.00 0.00 C ATOM 0 HA THR A 63 11.037 -0.614 -0.729 1.00 0.00 H new ATOM 0 HB THR A 63 12.420 1.968 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.035 0.612 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.098 1.985 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.071 2.227 0.689 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.109 0.643 1.501 1.00 0.00 H new ATOM 992 N GLU A 64 10.259 1.866 -2.580 1.00 0.00 N ATOM 993 CA GLU A 64 9.168 2.641 -3.159 1.00 0.00 C ATOM 994 C GLU A 64 8.293 1.766 -4.051 1.00 0.00 C ATOM 995 O GLU A 64 7.092 2.002 -4.183 1.00 0.00 O ATOM 996 CB GLU A 64 9.720 3.819 -3.964 1.00 0.00 C ATOM 997 CG GLU A 64 8.739 4.970 -4.111 1.00 0.00 C ATOM 998 CD GLU A 64 9.020 5.824 -5.331 1.00 0.00 C ATOM 999 OE1 GLU A 64 9.329 5.253 -6.398 1.00 0.00 O ATOM 1000 OE2 GLU A 64 8.932 7.065 -5.219 1.00 0.00 O ATOM 0 H GLU A 64 11.129 1.901 -3.111 1.00 0.00 H new ATOM 0 HA GLU A 64 8.556 3.024 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 64 10.626 4.185 -3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 64 10.006 3.468 -4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 64 7.726 4.573 -4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.780 5.594 -3.218 1.00 0.00 H new ATOM 1007 N GLU A 65 8.904 0.756 -4.662 1.00 0.00 N ATOM 1008 CA GLU A 65 8.181 -0.153 -5.544 1.00 0.00 C ATOM 1009 C GLU A 65 6.942 -0.713 -4.850 1.00 0.00 C ATOM 1010 O GLU A 65 5.892 -0.878 -5.471 1.00 0.00 O ATOM 1011 CB GLU A 65 9.092 -1.300 -5.989 1.00 0.00 C ATOM 1012 CG GLU A 65 10.197 -0.866 -6.936 1.00 0.00 C ATOM 1013 CD GLU A 65 9.712 -0.706 -8.364 1.00 0.00 C ATOM 1014 OE1 GLU A 65 9.600 -1.729 -9.071 1.00 0.00 O ATOM 1015 OE2 GLU A 65 9.445 0.443 -8.774 1.00 0.00 O ATOM 0 H GLU A 65 9.897 0.547 -4.563 1.00 0.00 H new ATOM 0 HA GLU A 65 7.862 0.410 -6.422 1.00 0.00 H new ATOM 0 HB2 GLU A 65 9.540 -1.760 -5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.487 -2.065 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 65 10.616 0.079 -6.591 1.00 0.00 H new ATOM 0 HG3 GLU A 65 11.002 -1.600 -6.910 1.00 0.00 H new ATOM 1022 N ILE A 66 7.074 -1.003 -3.560 1.00 0.00 N ATOM 1023 CA ILE A 66 5.966 -1.544 -2.782 1.00 0.00 C ATOM 1024 C ILE A 66 4.725 -0.668 -2.911 1.00 0.00 C ATOM 1025 O ILE A 66 3.683 -1.115 -3.391 1.00 0.00 O ATOM 1026 CB ILE A 66 6.336 -1.675 -1.293 1.00 0.00 C ATOM 1027 CG1 ILE A 66 7.671 -2.405 -1.139 1.00 0.00 C ATOM 1028 CG2 ILE A 66 5.236 -2.406 -0.537 1.00 0.00 C ATOM 1029 CD1 ILE A 66 7.849 -3.060 0.213 1.00 0.00 C ATOM 0 H ILE A 66 7.937 -0.873 -3.032 1.00 0.00 H new ATOM 0 HA ILE A 66 5.752 -2.534 -3.183 1.00 0.00 H new ATOM 0 HB ILE A 66 6.439 -0.676 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.752 -3.166 -1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 66 8.484 -1.697 -1.301 1.00 0.00 H new ATOM 0 HG21 ILE A 66 5.512 -2.491 0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 66 4.303 -1.849 -0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 66 5.104 -3.402 -0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 66 8.817 -3.559 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 66 7.801 -2.301 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.057 -3.793 0.369 1.00 0.00 H new ATOM 1041 N PHE A 67 4.844 0.584 -2.482 1.00 0.00 N ATOM 1042 CA PHE A 67 3.731 1.525 -2.550 1.00 0.00 C ATOM 1043 C PHE A 67 2.882 1.273 -3.792 1.00 0.00 C ATOM 1044 O PHE A 67 1.659 1.406 -3.758 1.00 0.00 O ATOM 1045 CB PHE A 67 4.252 2.963 -2.557 1.00 0.00 C ATOM 1046 CG PHE A 67 4.810 3.406 -1.235 1.00 0.00 C ATOM 1047 CD1 PHE A 67 4.057 3.293 -0.078 1.00 0.00 C ATOM 1048 CD2 PHE A 67 6.088 3.935 -1.149 1.00 0.00 C ATOM 1049 CE1 PHE A 67 4.568 3.700 1.140 1.00 0.00 C ATOM 1050 CE2 PHE A 67 6.604 4.343 0.066 1.00 0.00 C ATOM 1051 CZ PHE A 67 5.843 4.225 1.212 1.00 0.00 C ATOM 0 H PHE A 67 5.700 0.971 -2.084 1.00 0.00 H new ATOM 0 HA PHE A 67 3.107 1.377 -1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 67 5.026 3.057 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.441 3.633 -2.843 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.059 2.882 -0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 67 6.688 4.029 -2.042 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.970 3.607 2.035 1.00 0.00 H new ATOM 0 HE2 PHE A 67 7.601 4.754 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.244 4.543 2.163 1.00 0.00 H new ATOM 1061 N ASN A 68 3.539 0.909 -4.888 1.00 0.00 N ATOM 1062 CA ASN A 68 2.845 0.639 -6.142 1.00 0.00 C ATOM 1063 C ASN A 68 2.189 -0.738 -6.115 1.00 0.00 C ATOM 1064 O ASN A 68 1.027 -0.889 -6.492 1.00 0.00 O ATOM 1065 CB ASN A 68 3.820 0.729 -7.318 1.00 0.00 C ATOM 1066 CG ASN A 68 4.175 2.162 -7.665 1.00 0.00 C ATOM 1067 OD1 ASN A 68 3.345 2.912 -8.180 1.00 0.00 O ATOM 1068 ND2 ASN A 68 5.414 2.548 -7.386 1.00 0.00 N ATOM 0 H ASN A 68 4.551 0.794 -4.933 1.00 0.00 H new ATOM 0 HA ASN A 68 2.066 1.391 -6.266 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.730 0.181 -7.075 1.00 0.00 H new ATOM 0 HB3 ASN A 68 3.379 0.245 -8.190 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.712 3.500 -7.599 1.00 0.00 H new ATOM 0 HD22 ASN A 68 6.068 1.892 -6.959 1.00 0.00 H new ATOM 1075 N GLN A 69 2.942 -1.738 -5.667 1.00 0.00 N ATOM 1076 CA GLN A 69 2.433 -3.102 -5.592 1.00 0.00 C ATOM 1077 C GLN A 69 1.099 -3.145 -4.855 1.00 0.00 C ATOM 1078 O GLN A 69 0.283 -4.040 -5.080 1.00 0.00 O ATOM 1079 CB GLN A 69 3.446 -4.009 -4.890 1.00 0.00 C ATOM 1080 CG GLN A 69 4.816 -4.015 -5.550 1.00 0.00 C ATOM 1081 CD GLN A 69 5.548 -5.329 -5.362 1.00 0.00 C ATOM 1082 OE1 GLN A 69 4.928 -6.387 -5.246 1.00 0.00 O ATOM 1083 NE2 GLN A 69 6.874 -5.269 -5.332 1.00 0.00 N ATOM 0 H GLN A 69 3.906 -1.629 -5.351 1.00 0.00 H new ATOM 0 HA GLN A 69 2.277 -3.461 -6.609 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.552 -3.688 -3.854 1.00 0.00 H new ATOM 0 HB3 GLN A 69 3.057 -5.027 -4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 69 4.703 -3.816 -6.616 1.00 0.00 H new ATOM 0 HG3 GLN A 69 5.418 -3.206 -5.137 1.00 0.00 H new ATOM 0 HE21 GLN A 69 7.346 -4.370 -5.432 1.00 0.00 H new ATOM 0 HE22 GLN A 69 7.420 -6.121 -5.209 1.00 0.00 H new ATOM 1092 N ILE A 70 0.883 -2.174 -3.973 1.00 0.00 N ATOM 1093 CA ILE A 70 -0.353 -2.102 -3.204 1.00 0.00 C ATOM 1094 C ILE A 70 -1.463 -1.435 -4.009 1.00 0.00 C ATOM 1095 O ILE A 70 -2.637 -1.780 -3.872 1.00 0.00 O ATOM 1096 CB ILE A 70 -0.152 -1.328 -1.888 1.00 0.00 C ATOM 1097 CG1 ILE A 70 1.031 -1.904 -1.107 1.00 0.00 C ATOM 1098 CG2 ILE A 70 -1.420 -1.372 -1.049 1.00 0.00 C ATOM 1099 CD1 ILE A 70 1.589 -0.956 -0.069 1.00 0.00 C ATOM 0 H ILE A 70 1.548 -1.427 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 70 -0.641 -3.127 -2.973 1.00 0.00 H new ATOM 0 HB ILE A 70 0.067 -0.287 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 70 0.717 -2.825 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 70 1.823 -2.170 -1.807 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -1.262 -0.821 -0.122 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -2.240 -0.919 -1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -1.667 -2.408 -0.817 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.425 -1.431 0.445 1.00 0.00 H new ATOM 0 HD12 ILE A 70 1.934 -0.044 -0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 70 0.811 -0.709 0.654 1.00 0.00 H new ATOM 1111 N LEU A 71 -1.084 -0.479 -4.850 1.00 0.00 N ATOM 1112 CA LEU A 71 -2.047 0.236 -5.680 1.00 0.00 C ATOM 1113 C LEU A 71 -2.413 -0.580 -6.916 1.00 0.00 C ATOM 1114 O LEU A 71 -3.465 -0.371 -7.519 1.00 0.00 O ATOM 1115 CB LEU A 71 -1.479 1.592 -6.101 1.00 0.00 C ATOM 1116 CG LEU A 71 -2.404 2.476 -6.939 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -3.300 3.314 -6.040 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.592 3.369 -7.866 1.00 0.00 C ATOM 0 H LEU A 71 -0.117 -0.181 -4.975 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.950 0.394 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.200 2.142 -5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.563 1.420 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.037 1.831 -7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.951 3.937 -6.654 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.907 2.657 -5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.684 3.950 -5.404 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.266 3.991 -8.455 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.935 4.006 -7.274 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.993 2.751 -8.534 1.00 0.00 H new ATOM 1130 N GLN A 72 -1.540 -1.511 -7.284 1.00 0.00 N ATOM 1131 CA GLN A 72 -1.773 -2.360 -8.446 1.00 0.00 C ATOM 1132 C GLN A 72 -3.032 -3.201 -8.263 1.00 0.00 C ATOM 1133 O GLN A 72 -3.589 -3.724 -9.229 1.00 0.00 O ATOM 1134 CB GLN A 72 -0.568 -3.271 -8.689 1.00 0.00 C ATOM 1135 CG GLN A 72 0.537 -2.614 -9.501 1.00 0.00 C ATOM 1136 CD GLN A 72 0.333 -2.768 -10.996 1.00 0.00 C ATOM 1137 OE1 GLN A 72 -0.469 -3.588 -11.443 1.00 0.00 O ATOM 1138 NE2 GLN A 72 1.059 -1.976 -11.777 1.00 0.00 N ATOM 0 H GLN A 72 -0.665 -1.697 -6.794 1.00 0.00 H new ATOM 0 HA GLN A 72 -1.912 -1.714 -9.313 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -0.162 -3.587 -7.728 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -0.902 -4.171 -9.206 1.00 0.00 H new ATOM 0 HG2 GLN A 72 0.585 -1.554 -9.252 1.00 0.00 H new ATOM 0 HG3 GLN A 72 1.496 -3.050 -9.222 1.00 0.00 H new ATOM 0 HE21 GLN A 72 1.712 -1.311 -11.363 1.00 0.00 H new ATOM 0 HE22 GLN A 72 0.964 -2.033 -12.791 1.00 0.00 H new ATOM 1147 N THR A 73 -3.476 -3.328 -7.016 1.00 0.00 N ATOM 1148 CA THR A 73 -4.669 -4.106 -6.705 1.00 0.00 C ATOM 1149 C THR A 73 -5.905 -3.217 -6.645 1.00 0.00 C ATOM 1150 O THR A 73 -7.029 -3.689 -6.818 1.00 0.00 O ATOM 1151 CB THR A 73 -4.520 -4.851 -5.365 1.00 0.00 C ATOM 1152 OG1 THR A 73 -4.510 -3.914 -4.283 1.00 0.00 O ATOM 1153 CG2 THR A 73 -3.240 -5.673 -5.342 1.00 0.00 C ATOM 0 H THR A 73 -3.027 -2.902 -6.205 1.00 0.00 H new ATOM 0 HA THR A 73 -4.789 -4.835 -7.506 1.00 0.00 H new ATOM 0 HB THR A 73 -5.368 -5.526 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.768 -3.285 -4.401 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.157 -6.190 -4.386 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.263 -6.405 -6.149 1.00 0.00 H new ATOM 0 HG23 THR A 73 -2.382 -5.014 -5.474 1.00 0.00 H new ATOM 1161 N MET A 74 -5.691 -1.929 -6.400 1.00 0.00 N ATOM 1162 CA MET A 74 -6.790 -0.973 -6.319 1.00 0.00 C ATOM 1163 C MET A 74 -6.513 0.249 -7.189 1.00 0.00 C ATOM 1164 O MET A 74 -6.721 1.391 -6.780 1.00 0.00 O ATOM 1165 CB MET A 74 -7.013 -0.542 -4.868 1.00 0.00 C ATOM 1166 CG MET A 74 -5.725 -0.388 -4.075 1.00 0.00 C ATOM 1167 SD MET A 74 -6.019 0.063 -2.354 1.00 0.00 S ATOM 1168 CE MET A 74 -5.095 -1.215 -1.506 1.00 0.00 C ATOM 0 H MET A 74 -4.767 -1.523 -6.254 1.00 0.00 H new ATOM 0 HA MET A 74 -7.692 -1.462 -6.688 1.00 0.00 H new ATOM 0 HB2 MET A 74 -7.552 0.405 -4.858 1.00 0.00 H new ATOM 0 HB3 MET A 74 -7.649 -1.276 -4.373 1.00 0.00 H new ATOM 0 HG2 MET A 74 -5.167 -1.323 -4.111 1.00 0.00 H new ATOM 0 HG3 MET A 74 -5.102 0.373 -4.545 1.00 0.00 H new ATOM 0 HE1 MET A 74 -5.787 -1.927 -1.057 1.00 0.00 H new ATOM 0 HE2 MET A 74 -4.453 -1.733 -2.218 1.00 0.00 H new ATOM 0 HE3 MET A 74 -4.481 -0.764 -0.726 1.00 0.00 H new ATOM 1178 N PRO A 75 -6.031 0.006 -8.417 1.00 0.00 N ATOM 1179 CA PRO A 75 -5.716 1.074 -9.369 1.00 0.00 C ATOM 1180 C PRO A 75 -6.966 1.774 -9.891 1.00 0.00 C ATOM 1181 O PRO A 75 -6.884 2.845 -10.492 1.00 0.00 O ATOM 1182 CB PRO A 75 -5.001 0.338 -10.505 1.00 0.00 C ATOM 1183 CG PRO A 75 -5.510 -1.060 -10.428 1.00 0.00 C ATOM 1184 CD PRO A 75 -5.758 -1.331 -8.970 1.00 0.00 C ATOM 0 HA PRO A 75 -5.119 1.863 -8.912 1.00 0.00 H new ATOM 0 HB2 PRO A 75 -5.225 0.789 -11.472 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -3.919 0.373 -10.380 1.00 0.00 H new ATOM 0 HG2 PRO A 75 -6.426 -1.174 -11.007 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -4.784 -1.763 -10.838 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -6.601 -2.006 -8.824 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -4.893 -1.794 -8.494 1.00 0.00 H new ATOM 1192 N ASP A 76 -8.122 1.161 -9.658 1.00 0.00 N ATOM 1193 CA ASP A 76 -9.390 1.726 -10.103 1.00 0.00 C ATOM 1194 C ASP A 76 -10.322 1.970 -8.920 1.00 0.00 C ATOM 1195 O ASP A 76 -11.478 2.353 -9.097 1.00 0.00 O ATOM 1196 CB ASP A 76 -10.061 0.794 -11.113 1.00 0.00 C ATOM 1197 CG ASP A 76 -9.445 0.897 -12.495 1.00 0.00 C ATOM 1198 OD1 ASP A 76 -8.200 0.903 -12.589 1.00 0.00 O ATOM 1199 OD2 ASP A 76 -10.208 0.973 -13.481 1.00 0.00 O ATOM 0 H ASP A 76 -8.206 0.273 -9.164 1.00 0.00 H new ATOM 0 HA ASP A 76 -9.185 2.683 -10.583 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.985 -0.235 -10.760 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -11.123 1.032 -11.173 1.00 0.00 H new ATOM 1204 N ILE A 77 -9.810 1.745 -7.715 1.00 0.00 N ATOM 1205 CA ILE A 77 -10.596 1.941 -6.503 1.00 0.00 C ATOM 1206 C ILE A 77 -9.862 2.835 -5.509 1.00 0.00 C ATOM 1207 O ILE A 77 -10.474 3.424 -4.619 1.00 0.00 O ATOM 1208 CB ILE A 77 -10.926 0.599 -5.823 1.00 0.00 C ATOM 1209 CG1 ILE A 77 -11.183 0.809 -4.329 1.00 0.00 C ATOM 1210 CG2 ILE A 77 -9.794 -0.395 -6.037 1.00 0.00 C ATOM 1211 CD1 ILE A 77 -11.561 -0.460 -3.597 1.00 0.00 C ATOM 0 H ILE A 77 -8.855 1.427 -7.552 1.00 0.00 H new ATOM 0 HA ILE A 77 -11.525 2.425 -6.805 1.00 0.00 H new ATOM 0 HB ILE A 77 -11.831 0.192 -6.274 1.00 0.00 H new ATOM 0 HG12 ILE A 77 -10.289 1.231 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -11.980 1.542 -4.205 1.00 0.00 H new ATOM 0 HG21 ILE A 77 -10.042 -1.339 -5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 77 -9.654 -0.563 -7.105 1.00 0.00 H new ATOM 0 HG23 ILE A 77 -8.874 0.003 -5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 77 -11.728 -0.236 -2.543 1.00 0.00 H new ATOM 0 HD12 ILE A 77 -12.473 -0.872 -4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 77 -10.755 -1.187 -3.690 1.00 0.00 H new ATOM 1223 N ALA A 78 -8.547 2.932 -5.670 1.00 0.00 N ATOM 1224 CA ALA A 78 -7.729 3.757 -4.789 1.00 0.00 C ATOM 1225 C ALA A 78 -6.743 4.602 -5.588 1.00 0.00 C ATOM 1226 O ALA A 78 -6.421 4.284 -6.734 1.00 0.00 O ATOM 1227 CB ALA A 78 -6.988 2.886 -3.786 1.00 0.00 C ATOM 0 H ALA A 78 -8.025 2.450 -6.402 1.00 0.00 H new ATOM 0 HA ALA A 78 -8.391 4.432 -4.247 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -6.382 3.516 -3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -7.708 2.330 -3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -6.343 2.187 -4.318 1.00 0.00 H new ATOM 1233 N THR A 79 -6.264 5.682 -4.977 1.00 0.00 N ATOM 1234 CA THR A 79 -5.316 6.574 -5.632 1.00 0.00 C ATOM 1235 C THR A 79 -4.367 7.206 -4.621 1.00 0.00 C ATOM 1236 O THR A 79 -4.789 7.657 -3.556 1.00 0.00 O ATOM 1237 CB THR A 79 -6.039 7.691 -6.408 1.00 0.00 C ATOM 1238 OG1 THR A 79 -5.084 8.513 -7.089 1.00 0.00 O ATOM 1239 CG2 THR A 79 -6.875 8.548 -5.470 1.00 0.00 C ATOM 0 H THR A 79 -6.518 5.960 -4.029 1.00 0.00 H new ATOM 0 HA THR A 79 -4.744 5.967 -6.333 1.00 0.00 H new ATOM 0 HB THR A 79 -6.702 7.225 -7.137 1.00 0.00 H new ATOM 0 HG1 THR A 79 -5.552 9.219 -7.581 1.00 0.00 H new ATOM 0 HG21 THR A 79 -7.376 9.330 -6.041 1.00 0.00 H new ATOM 0 HG22 THR A 79 -7.621 7.925 -4.976 1.00 0.00 H new ATOM 0 HG23 THR A 79 -6.228 9.004 -4.720 1.00 0.00 H new ATOM 1247 N PHE A 80 -3.083 7.237 -4.961 1.00 0.00 N ATOM 1248 CA PHE A 80 -2.073 7.815 -4.081 1.00 0.00 C ATOM 1249 C PHE A 80 -2.576 9.110 -3.452 1.00 0.00 C ATOM 1250 O PHE A 80 -2.533 10.172 -4.074 1.00 0.00 O ATOM 1251 CB PHE A 80 -0.781 8.079 -4.858 1.00 0.00 C ATOM 1252 CG PHE A 80 0.194 6.938 -4.806 1.00 0.00 C ATOM 1253 CD1 PHE A 80 -0.074 5.750 -5.468 1.00 0.00 C ATOM 1254 CD2 PHE A 80 1.378 7.053 -4.097 1.00 0.00 C ATOM 1255 CE1 PHE A 80 0.821 4.698 -5.421 1.00 0.00 C ATOM 1256 CE2 PHE A 80 2.278 6.004 -4.047 1.00 0.00 C ATOM 1257 CZ PHE A 80 1.999 4.826 -4.711 1.00 0.00 C ATOM 0 H PHE A 80 -2.717 6.869 -5.839 1.00 0.00 H new ATOM 0 HA PHE A 80 -1.870 7.101 -3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 80 -1.029 8.288 -5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 80 -0.303 8.973 -4.459 1.00 0.00 H new ATOM 0 HD1 PHE A 80 -0.992 5.645 -6.027 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.601 7.973 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 80 0.600 3.777 -5.939 1.00 0.00 H new ATOM 0 HE2 PHE A 80 3.197 6.106 -3.490 1.00 0.00 H new ATOM 0 HZ PHE A 80 2.701 4.006 -4.675 1.00 0.00 H new ATOM 1267 N SER A 81 -3.054 9.014 -2.216 1.00 0.00 N ATOM 1268 CA SER A 81 -3.570 10.177 -1.503 1.00 0.00 C ATOM 1269 C SER A 81 -2.440 11.132 -1.132 1.00 0.00 C ATOM 1270 O SER A 81 -2.614 12.351 -1.139 1.00 0.00 O ATOM 1271 CB SER A 81 -4.317 9.739 -0.242 1.00 0.00 C ATOM 1272 OG SER A 81 -4.845 10.856 0.452 1.00 0.00 O ATOM 0 H SER A 81 -3.095 8.143 -1.687 1.00 0.00 H new ATOM 0 HA SER A 81 -4.262 10.699 -2.164 1.00 0.00 H new ATOM 0 HB2 SER A 81 -5.125 9.059 -0.512 1.00 0.00 H new ATOM 0 HB3 SER A 81 -3.641 9.187 0.411 1.00 0.00 H new ATOM 0 HG SER A 81 -5.319 10.549 1.253 1.00 0.00 H new ATOM 1278 N SER A 82 -1.280 10.569 -0.808 1.00 0.00 N ATOM 1279 CA SER A 82 -0.121 11.369 -0.429 1.00 0.00 C ATOM 1280 C SER A 82 1.170 10.724 -0.924 1.00 0.00 C ATOM 1281 O SER A 82 1.566 9.659 -0.449 1.00 0.00 O ATOM 1282 CB SER A 82 -0.068 11.543 1.090 1.00 0.00 C ATOM 1283 OG SER A 82 -1.096 12.409 1.540 1.00 0.00 O ATOM 0 H SER A 82 -1.118 9.562 -0.800 1.00 0.00 H new ATOM 0 HA SER A 82 -0.219 12.349 -0.896 1.00 0.00 H new ATOM 0 HB2 SER A 82 -0.168 10.572 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 82 0.903 11.945 1.380 1.00 0.00 H new ATOM 0 HG SER A 82 -1.042 12.503 2.514 1.00 0.00 H new ATOM 1289 N ARG A 83 1.821 11.376 -1.881 1.00 0.00 N ATOM 1290 CA ARG A 83 3.066 10.866 -2.442 1.00 0.00 C ATOM 1291 C ARG A 83 4.028 10.444 -1.335 1.00 0.00 C ATOM 1292 O ARG A 83 4.218 11.147 -0.342 1.00 0.00 O ATOM 1293 CB ARG A 83 3.724 11.926 -3.327 1.00 0.00 C ATOM 1294 CG ARG A 83 3.263 11.883 -4.774 1.00 0.00 C ATOM 1295 CD ARG A 83 3.970 10.784 -5.552 1.00 0.00 C ATOM 1296 NE ARG A 83 3.805 10.941 -6.995 1.00 0.00 N ATOM 1297 CZ ARG A 83 2.730 10.533 -7.660 1.00 0.00 C ATOM 1298 NH1 ARG A 83 1.731 9.946 -7.016 1.00 0.00 N ATOM 1299 NH2 ARG A 83 2.654 10.711 -8.973 1.00 0.00 N ATOM 0 H ARG A 83 1.507 12.259 -2.284 1.00 0.00 H new ATOM 0 HA ARG A 83 2.830 9.992 -3.049 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.512 12.913 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 83 4.805 11.793 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 83 2.186 11.720 -4.809 1.00 0.00 H new ATOM 0 HG3 ARG A 83 3.455 12.846 -5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 83 5.032 10.791 -5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 83 3.578 9.814 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 83 4.556 11.388 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 83 1.787 9.807 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 83 0.907 9.634 -7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 83 3.421 11.161 -9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 83 1.828 10.397 -9.483 1.00 0.00 H new ATOM 1313 N PRO A 84 4.650 9.268 -1.508 1.00 0.00 N ATOM 1314 CA PRO A 84 5.602 8.725 -0.534 1.00 0.00 C ATOM 1315 C PRO A 84 6.904 9.519 -0.493 1.00 0.00 C ATOM 1316 O PRO A 84 7.608 9.630 -1.497 1.00 0.00 O ATOM 1317 CB PRO A 84 5.858 7.304 -1.042 1.00 0.00 C ATOM 1318 CG PRO A 84 5.573 7.367 -2.503 1.00 0.00 C ATOM 1319 CD PRO A 84 4.471 8.377 -2.667 1.00 0.00 C ATOM 0 HA PRO A 84 5.212 8.764 0.483 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.886 6.995 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.211 6.583 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.461 7.664 -3.061 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.269 6.392 -2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.560 8.919 -3.608 1.00 0.00 H new ATOM 0 HD3 PRO A 84 3.489 7.904 -2.663 1.00 0.00 H new ATOM 1327 N LYS A 85 7.219 10.068 0.675 1.00 0.00 N ATOM 1328 CA LYS A 85 8.438 10.850 0.849 1.00 0.00 C ATOM 1329 C LYS A 85 9.315 10.254 1.945 1.00 0.00 C ATOM 1330 O LYS A 85 8.872 9.400 2.712 1.00 0.00 O ATOM 1331 CB LYS A 85 8.092 12.301 1.191 1.00 0.00 C ATOM 1332 CG LYS A 85 7.487 12.473 2.574 1.00 0.00 C ATOM 1333 CD LYS A 85 5.974 12.340 2.541 1.00 0.00 C ATOM 1334 CE LYS A 85 5.421 11.928 3.897 1.00 0.00 C ATOM 1335 NZ LYS A 85 5.221 13.101 4.793 1.00 0.00 N ATOM 0 H LYS A 85 6.647 9.986 1.516 1.00 0.00 H new ATOM 0 HA LYS A 85 8.993 10.826 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 85 8.995 12.907 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 85 7.393 12.684 0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 85 7.904 11.727 3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 85 7.759 13.451 2.972 1.00 0.00 H new ATOM 0 HD2 LYS A 85 5.531 13.289 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 85 5.689 11.602 1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 85 4.472 11.409 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 85 6.105 11.222 4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 4.843 12.779 5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 6.131 13.581 4.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 4.549 13.762 4.354 1.00 0.00 H new ATOM 1349 N ALA A 86 10.561 10.711 2.013 1.00 0.00 N ATOM 1350 CA ALA A 86 11.499 10.225 3.018 1.00 0.00 C ATOM 1351 C ALA A 86 11.185 10.808 4.391 1.00 0.00 C ATOM 1352 O ALA A 86 11.162 12.027 4.567 1.00 0.00 O ATOM 1353 CB ALA A 86 12.927 10.561 2.613 1.00 0.00 C ATOM 0 H ALA A 86 10.944 11.417 1.384 1.00 0.00 H new ATOM 0 HA ALA A 86 11.396 9.142 3.081 1.00 0.00 H new ATOM 0 HB1 ALA A 86 13.617 10.192 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 86 13.154 10.090 1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.034 11.642 2.520 1.00 0.00 H new ATOM 1359 N ILE A 87 10.942 9.932 5.360 1.00 0.00 N ATOM 1360 CA ILE A 87 10.629 10.362 6.717 1.00 0.00 C ATOM 1361 C ILE A 87 11.674 9.860 7.707 1.00 0.00 C ATOM 1362 O ILE A 87 12.508 9.018 7.372 1.00 0.00 O ATOM 1363 CB ILE A 87 9.240 9.866 7.158 1.00 0.00 C ATOM 1364 CG1 ILE A 87 9.223 8.338 7.245 1.00 0.00 C ATOM 1365 CG2 ILE A 87 8.170 10.359 6.195 1.00 0.00 C ATOM 1366 CD1 ILE A 87 8.217 7.800 8.237 1.00 0.00 C ATOM 0 H ILE A 87 10.956 8.920 5.231 1.00 0.00 H new ATOM 0 HA ILE A 87 10.631 11.452 6.711 1.00 0.00 H new ATOM 0 HB ILE A 87 9.024 10.270 8.147 1.00 0.00 H new ATOM 0 HG12 ILE A 87 9.003 7.929 6.259 1.00 0.00 H new ATOM 0 HG13 ILE A 87 10.217 7.987 7.522 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.194 10.000 6.521 1.00 0.00 H new ATOM 0 HG22 ILE A 87 8.169 11.449 6.179 1.00 0.00 H new ATOM 0 HG23 ILE A 87 8.380 9.982 5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.261 6.711 8.245 1.00 0.00 H new ATOM 0 HD12 ILE A 87 8.448 8.180 9.232 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.216 8.121 7.950 1.00 0.00 H new ATOM 1378 N ARG A 88 11.622 10.380 8.929 1.00 0.00 N ATOM 1379 CA ARG A 88 12.564 9.984 9.969 1.00 0.00 C ATOM 1380 C ARG A 88 13.975 9.852 9.403 1.00 0.00 C ATOM 1381 O ARG A 88 14.693 8.903 9.715 1.00 0.00 O ATOM 1382 CB ARG A 88 12.131 8.661 10.602 1.00 0.00 C ATOM 1383 CG ARG A 88 10.716 8.685 11.156 1.00 0.00 C ATOM 1384 CD ARG A 88 10.129 7.285 11.246 1.00 0.00 C ATOM 1385 NE ARG A 88 9.072 7.198 12.251 1.00 0.00 N ATOM 1386 CZ ARG A 88 8.605 6.050 12.729 1.00 0.00 C ATOM 1387 NH1 ARG A 88 9.099 4.898 12.297 1.00 0.00 N ATOM 1388 NH2 ARG A 88 7.642 6.053 13.642 1.00 0.00 N ATOM 0 H ARG A 88 10.937 11.077 9.223 1.00 0.00 H new ATOM 0 HA ARG A 88 12.569 10.760 10.734 1.00 0.00 H new ATOM 0 HB2 ARG A 88 12.207 7.869 9.857 1.00 0.00 H new ATOM 0 HB3 ARG A 88 12.823 8.409 11.406 1.00 0.00 H new ATOM 0 HG2 ARG A 88 10.719 9.144 12.145 1.00 0.00 H new ATOM 0 HG3 ARG A 88 10.085 9.305 10.519 1.00 0.00 H new ATOM 0 HD2 ARG A 88 9.729 6.996 10.274 1.00 0.00 H new ATOM 0 HD3 ARG A 88 10.920 6.575 11.489 1.00 0.00 H new ATOM 0 HE ARG A 88 8.671 8.066 12.605 1.00 0.00 H new ATOM 0 HH11 ARG A 88 9.840 4.892 11.596 1.00 0.00 H new ATOM 0 HH12 ARG A 88 8.738 4.018 12.666 1.00 0.00 H new ATOM 0 HH21 ARG A 88 7.260 6.937 13.977 1.00 0.00 H new ATOM 0 HH22 ARG A 88 7.284 5.171 14.008 1.00 0.00 H new ATOM 1402 N GLY A 89 14.365 10.811 8.569 1.00 0.00 N ATOM 1403 CA GLY A 89 15.687 10.783 7.972 1.00 0.00 C ATOM 1404 C GLY A 89 15.659 10.351 6.519 1.00 0.00 C ATOM 1405 O GLY A 89 16.205 11.031 5.651 1.00 0.00 O ATOM 0 H GLY A 89 13.789 11.607 8.296 1.00 0.00 H new ATOM 0 HA2 GLY A 89 16.136 11.774 8.045 1.00 0.00 H new ATOM 0 HA3 GLY A 89 16.323 10.102 8.538 1.00 0.00 H new ATOM 1409 N GLY A 90 15.022 9.214 6.254 1.00 0.00 N ATOM 1410 CA GLY A 90 14.938 8.711 4.895 1.00 0.00 C ATOM 1411 C GLY A 90 14.897 7.196 4.840 1.00 0.00 C ATOM 1412 O GLY A 90 14.527 6.614 3.819 1.00 0.00 O ATOM 0 H GLY A 90 14.563 8.633 6.956 1.00 0.00 H new ATOM 0 HA2 GLY A 90 14.045 9.113 4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 90 15.795 9.069 4.324 1.00 0.00 H new ATOM 1416 N THR A 91 15.281 6.555 5.939 1.00 0.00 N ATOM 1417 CA THR A 91 15.289 5.099 6.011 1.00 0.00 C ATOM 1418 C THR A 91 13.877 4.535 5.897 1.00 0.00 C ATOM 1419 O THR A 91 13.690 3.373 5.536 1.00 0.00 O ATOM 1420 CB THR A 91 15.923 4.605 7.325 1.00 0.00 C ATOM 1421 OG1 THR A 91 16.073 3.181 7.291 1.00 0.00 O ATOM 1422 CG2 THR A 91 15.071 5.003 8.520 1.00 0.00 C ATOM 0 H THR A 91 15.591 7.021 6.792 1.00 0.00 H new ATOM 0 HA THR A 91 15.888 4.744 5.172 1.00 0.00 H new ATOM 0 HB THR A 91 16.903 5.070 7.428 1.00 0.00 H new ATOM 0 HG1 THR A 91 16.478 2.875 8.129 1.00 0.00 H new ATOM 0 HG21 THR A 91 15.539 4.643 9.436 1.00 0.00 H new ATOM 0 HG22 THR A 91 14.984 6.089 8.559 1.00 0.00 H new ATOM 0 HG23 THR A 91 14.079 4.563 8.422 1.00 0.00 H new ATOM 1430 N ALA A 92 12.887 5.365 6.208 1.00 0.00 N ATOM 1431 CA ALA A 92 11.492 4.948 6.138 1.00 0.00 C ATOM 1432 C ALA A 92 10.657 5.955 5.354 1.00 0.00 C ATOM 1433 O ALA A 92 10.944 7.152 5.359 1.00 0.00 O ATOM 1434 CB ALA A 92 10.924 4.767 7.538 1.00 0.00 C ATOM 0 H ALA A 92 13.025 6.329 6.511 1.00 0.00 H new ATOM 0 HA ALA A 92 11.450 3.993 5.614 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.882 4.456 7.470 1.00 0.00 H new ATOM 0 HB2 ALA A 92 11.497 4.005 8.067 1.00 0.00 H new ATOM 0 HB3 ALA A 92 10.986 5.710 8.081 1.00 0.00 H new ATOM 1440 N SER A 93 9.623 5.462 4.679 1.00 0.00 N ATOM 1441 CA SER A 93 8.750 6.319 3.886 1.00 0.00 C ATOM 1442 C SER A 93 7.311 6.241 4.387 1.00 0.00 C ATOM 1443 O SER A 93 6.920 5.271 5.036 1.00 0.00 O ATOM 1444 CB SER A 93 8.810 5.918 2.411 1.00 0.00 C ATOM 1445 OG SER A 93 8.021 6.785 1.614 1.00 0.00 O ATOM 0 H SER A 93 9.370 4.474 4.666 1.00 0.00 H new ATOM 0 HA SER A 93 9.098 7.347 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 93 9.844 5.942 2.066 1.00 0.00 H new ATOM 0 HB3 SER A 93 8.459 4.893 2.295 1.00 0.00 H new ATOM 0 HG SER A 93 7.305 6.273 1.184 1.00 0.00 H new ATOM 1451 N MET A 94 6.528 7.270 4.081 1.00 0.00 N ATOM 1452 CA MET A 94 5.131 7.318 4.500 1.00 0.00 C ATOM 1453 C MET A 94 4.237 7.786 3.356 1.00 0.00 C ATOM 1454 O MET A 94 4.520 8.793 2.707 1.00 0.00 O ATOM 1455 CB MET A 94 4.969 8.248 5.704 1.00 0.00 C ATOM 1456 CG MET A 94 3.636 8.093 6.416 1.00 0.00 C ATOM 1457 SD MET A 94 3.086 9.620 7.201 1.00 0.00 S ATOM 1458 CE MET A 94 2.229 10.411 5.842 1.00 0.00 C ATOM 0 H MET A 94 6.836 8.081 3.545 1.00 0.00 H new ATOM 0 HA MET A 94 4.828 6.311 4.786 1.00 0.00 H new ATOM 0 HB2 MET A 94 5.775 8.055 6.413 1.00 0.00 H new ATOM 0 HB3 MET A 94 5.076 9.281 5.372 1.00 0.00 H new ATOM 0 HG2 MET A 94 2.882 7.765 5.700 1.00 0.00 H new ATOM 0 HG3 MET A 94 3.720 7.311 7.171 1.00 0.00 H new ATOM 0 HE1 MET A 94 2.112 11.474 6.055 1.00 0.00 H new ATOM 0 HE2 MET A 94 2.806 10.286 4.926 1.00 0.00 H new ATOM 0 HE3 MET A 94 1.247 9.955 5.717 1.00 0.00 H new ATOM 1468 N CYS A 95 3.158 7.050 3.116 1.00 0.00 N ATOM 1469 CA CYS A 95 2.222 7.389 2.050 1.00 0.00 C ATOM 1470 C CYS A 95 0.788 7.082 2.466 1.00 0.00 C ATOM 1471 O CYS A 95 0.547 6.219 3.311 1.00 0.00 O ATOM 1472 CB CYS A 95 2.572 6.623 0.773 1.00 0.00 C ATOM 1473 SG CYS A 95 1.204 6.483 -0.402 1.00 0.00 S ATOM 0 H CYS A 95 2.909 6.214 3.645 1.00 0.00 H new ATOM 0 HA CYS A 95 2.302 8.459 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 95 3.409 7.119 0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 95 2.909 5.622 1.043 1.00 0.00 H new ATOM 0 HG CYS A 95 0.569 5.367 -0.197 1.00 0.00 H new ATOM 1479 N VAL A 96 -0.162 7.794 1.869 1.00 0.00 N ATOM 1480 CA VAL A 96 -1.573 7.598 2.178 1.00 0.00 C ATOM 1481 C VAL A 96 -2.372 7.275 0.920 1.00 0.00 C ATOM 1482 O VAL A 96 -1.955 7.598 -0.193 1.00 0.00 O ATOM 1483 CB VAL A 96 -2.179 8.844 2.852 1.00 0.00 C ATOM 1484 CG1 VAL A 96 -3.586 8.551 3.349 1.00 0.00 C ATOM 1485 CG2 VAL A 96 -1.290 9.318 3.991 1.00 0.00 C ATOM 0 H VAL A 96 0.020 8.512 1.168 1.00 0.00 H new ATOM 0 HA VAL A 96 -1.631 6.756 2.868 1.00 0.00 H new ATOM 0 HB VAL A 96 -2.240 9.643 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -3.998 9.442 3.822 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -4.216 8.263 2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -3.554 7.738 4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -1.733 10.199 4.456 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -1.195 8.525 4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -0.304 9.570 3.602 1.00 0.00 H new ATOM 1495 N PHE A 97 -3.522 6.636 1.104 1.00 0.00 N ATOM 1496 CA PHE A 97 -4.380 6.269 -0.016 1.00 0.00 C ATOM 1497 C PHE A 97 -5.794 6.807 0.182 1.00 0.00 C ATOM 1498 O PHE A 97 -6.233 7.028 1.310 1.00 0.00 O ATOM 1499 CB PHE A 97 -4.420 4.748 -0.178 1.00 0.00 C ATOM 1500 CG PHE A 97 -3.116 4.160 -0.637 1.00 0.00 C ATOM 1501 CD1 PHE A 97 -2.028 4.102 0.218 1.00 0.00 C ATOM 1502 CD2 PHE A 97 -2.979 3.664 -1.924 1.00 0.00 C ATOM 1503 CE1 PHE A 97 -0.827 3.562 -0.202 1.00 0.00 C ATOM 1504 CE2 PHE A 97 -1.781 3.123 -2.350 1.00 0.00 C ATOM 1505 CZ PHE A 97 -0.704 3.071 -1.487 1.00 0.00 C ATOM 0 H PHE A 97 -3.881 6.361 2.018 1.00 0.00 H new ATOM 0 HA PHE A 97 -3.964 6.714 -0.920 1.00 0.00 H new ATOM 0 HB2 PHE A 97 -4.698 4.296 0.774 1.00 0.00 H new ATOM 0 HB3 PHE A 97 -5.199 4.487 -0.894 1.00 0.00 H new ATOM 0 HD1 PHE A 97 -2.119 4.483 1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 97 -3.819 3.701 -2.602 1.00 0.00 H new ATOM 0 HE1 PHE A 97 0.014 3.524 0.474 1.00 0.00 H new ATOM 0 HE2 PHE A 97 -1.687 2.742 -3.356 1.00 0.00 H new ATOM 0 HZ PHE A 97 0.233 2.647 -1.817 1.00 0.00 H new ATOM 1515 N ARG A 98 -6.501 7.017 -0.924 1.00 0.00 N ATOM 1516 CA ARG A 98 -7.865 7.531 -0.873 1.00 0.00 C ATOM 1517 C ARG A 98 -8.746 6.839 -1.908 1.00 0.00 C ATOM 1518 O ARG A 98 -8.276 6.001 -2.679 1.00 0.00 O ATOM 1519 CB ARG A 98 -7.871 9.042 -1.110 1.00 0.00 C ATOM 1520 CG ARG A 98 -7.186 9.459 -2.402 1.00 0.00 C ATOM 1521 CD ARG A 98 -7.054 10.971 -2.499 1.00 0.00 C ATOM 1522 NE ARG A 98 -8.341 11.619 -2.733 1.00 0.00 N ATOM 1523 CZ ARG A 98 -8.467 12.883 -3.122 1.00 0.00 C ATOM 1524 NH1 ARG A 98 -7.390 13.630 -3.321 1.00 0.00 N ATOM 1525 NH2 ARG A 98 -9.673 13.402 -3.314 1.00 0.00 N ATOM 0 H ARG A 98 -6.152 6.839 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 98 -8.269 7.324 0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 98 -8.902 9.395 -1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 98 -7.378 9.535 -0.272 1.00 0.00 H new ATOM 0 HG2 ARG A 98 -6.198 9.002 -2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 98 -7.755 9.087 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 98 -6.616 11.356 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 98 -6.369 11.224 -3.308 1.00 0.00 H new ATOM 0 HE ARG A 98 -9.190 11.072 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 98 -6.461 13.235 -3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 98 -7.490 14.600 -3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 98 -10.504 12.830 -3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 98 -9.769 14.373 -3.613 1.00 0.00 H new ATOM 1539 N HIS A 99 -10.027 7.194 -1.920 1.00 0.00 N ATOM 1540 CA HIS A 99 -10.975 6.607 -2.861 1.00 0.00 C ATOM 1541 C HIS A 99 -11.271 7.570 -4.006 1.00 0.00 C ATOM 1542 O HIS A 99 -11.137 8.786 -3.859 1.00 0.00 O ATOM 1543 CB HIS A 99 -12.273 6.234 -2.144 1.00 0.00 C ATOM 1544 CG HIS A 99 -13.168 5.344 -2.950 1.00 0.00 C ATOM 1545 ND1 HIS A 99 -14.100 5.826 -3.844 1.00 0.00 N ATOM 1546 CD2 HIS A 99 -13.268 3.995 -2.994 1.00 0.00 C ATOM 1547 CE1 HIS A 99 -14.736 4.811 -4.402 1.00 0.00 C ATOM 1548 NE2 HIS A 99 -14.250 3.689 -3.904 1.00 0.00 N ATOM 0 H HIS A 99 -10.433 7.885 -1.289 1.00 0.00 H new ATOM 0 HA HIS A 99 -10.526 5.705 -3.276 1.00 0.00 H new ATOM 0 HB2 HIS A 99 -12.030 5.737 -1.205 1.00 0.00 H new ATOM 0 HB3 HIS A 99 -12.814 7.146 -1.891 1.00 0.00 H new ATOM 0 HD2 HIS A 99 -12.684 3.290 -2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 99 -15.521 4.886 -5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 99 -14.554 2.748 -4.154 1.00 0.00 H new