USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 438 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 SER OG : rot 70:sc= -2.58! USER MOD Set 1.2: A 58 LYS NZ :NH3+ -166:sc= 0.236 (180deg=-0.000403) USER MOD Set 2.1: A 18 GLN : amide:sc= -1.32 K(o=-3.4,f=-8.1!) USER MOD Set 2.2: A 37 GLN : amide:sc= -1.41 K(o=-3.4,f=-4!) USER MOD Set 2.3: A 41 GLN : amide:sc= -0.669 K(o=-3.4,f=-5.9!) USER MOD Set 3.1: A 31 MET CE :methyl 172:sc= -5.58! (180deg=-3.89!) USER MOD Set 3.2: A 39 CYS SG : rot 57:sc= -2.78 USER MOD Set 4.1: A 28 GLN : amide:sc= -3.52! C(o=-7.8!,f=-5.4!) USER MOD Set 4.2: A 47 TYR OH : rot 101:sc= -4.27! USER MOD Set 5.1: A 26 SER OG : rot 130:sc= -0.0942 USER MOD Set 5.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0822 USER MOD Single : A 19 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.61) USER MOD Single : A 21 MET CE :methyl -150:sc= -3.95! (180deg=-6.4!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -2.18! K(o=-2.2!,f=-1.5) USER MOD Single : A 36 SER OG : rot -100:sc= 1.02 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -5.47! C(o=-5.5!,f=-12!) USER MOD Single : A 44 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.76!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -73:sc= -2.71! USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -73:sc= 0.178 USER MOD Single : A 56 HIS : no HD1:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -178:sc= -1.14 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 16.057 0.979 1.753 1.00 0.00 N ATOM 161 CA LEU A 14 14.939 1.798 2.204 1.00 0.00 C ATOM 162 C LEU A 14 15.399 2.815 3.250 1.00 0.00 C ATOM 163 O LEU A 14 16.524 2.747 3.745 1.00 0.00 O ATOM 164 CB LEU A 14 13.828 0.907 2.772 1.00 0.00 C ATOM 165 CG LEU A 14 12.524 1.624 3.142 1.00 0.00 C ATOM 166 CD1 LEU A 14 11.987 2.436 1.973 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.480 0.624 3.593 1.00 0.00 C ATOM 0 HA LEU A 14 14.545 2.347 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.600 0.132 2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.209 0.404 3.661 1.00 0.00 H new ATOM 0 HG LEU A 14 12.745 2.308 3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.062 2.932 2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.723 3.185 1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.790 1.774 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.561 1.149 3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.280 -0.082 2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.847 0.083 4.465 1.00 0.00 H new ATOM 179 N SER A 15 14.523 3.760 3.567 1.00 0.00 N ATOM 180 CA SER A 15 14.821 4.805 4.537 1.00 0.00 C ATOM 181 C SER A 15 13.533 5.217 5.241 1.00 0.00 C ATOM 182 O SER A 15 12.518 4.557 5.075 1.00 0.00 O ATOM 183 CB SER A 15 15.458 5.999 3.816 1.00 0.00 C ATOM 184 OG SER A 15 15.978 5.614 2.555 1.00 0.00 O ATOM 0 H SER A 15 13.590 3.823 3.161 1.00 0.00 H new ATOM 0 HA SER A 15 15.524 4.437 5.285 1.00 0.00 H new ATOM 0 HB2 SER A 15 14.715 6.786 3.682 1.00 0.00 H new ATOM 0 HB3 SER A 15 16.256 6.415 4.430 1.00 0.00 H new ATOM 0 HG SER A 15 16.377 6.393 2.114 1.00 0.00 H new ATOM 190 N PRO A 16 13.544 6.296 6.042 1.00 0.00 N ATOM 191 CA PRO A 16 12.343 6.753 6.749 1.00 0.00 C ATOM 192 C PRO A 16 11.129 6.842 5.822 1.00 0.00 C ATOM 193 O PRO A 16 9.988 6.750 6.268 1.00 0.00 O ATOM 194 CB PRO A 16 12.745 8.138 7.255 1.00 0.00 C ATOM 195 CG PRO A 16 14.223 8.052 7.424 1.00 0.00 C ATOM 196 CD PRO A 16 14.712 7.147 6.333 1.00 0.00 C ATOM 0 HA PRO A 16 12.041 6.069 7.542 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.470 8.917 6.544 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.250 8.377 8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.682 9.038 7.348 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.481 7.654 8.406 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.027 7.711 5.455 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.569 6.556 6.656 1.00 0.00 H new ATOM 204 N GLU A 17 11.392 7.007 4.525 1.00 0.00 N ATOM 205 CA GLU A 17 10.357 7.093 3.504 1.00 0.00 C ATOM 206 C GLU A 17 9.234 6.094 3.757 1.00 0.00 C ATOM 207 O GLU A 17 8.077 6.323 3.404 1.00 0.00 O ATOM 208 CB GLU A 17 11.046 6.843 2.143 1.00 0.00 C ATOM 209 CG GLU A 17 10.516 5.681 1.276 1.00 0.00 C ATOM 210 CD GLU A 17 10.651 5.967 -0.207 1.00 0.00 C ATOM 211 OE1 GLU A 17 10.189 7.039 -0.649 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.220 5.119 -0.926 1.00 0.00 O ATOM 0 H GLU A 17 12.339 7.085 4.154 1.00 0.00 H new ATOM 0 HA GLU A 17 9.886 8.076 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.974 7.759 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.105 6.666 2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.062 4.769 1.520 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.468 5.499 1.516 1.00 0.00 H new ATOM 219 N GLN A 18 9.615 4.975 4.321 1.00 0.00 N ATOM 220 CA GLN A 18 8.705 3.890 4.587 1.00 0.00 C ATOM 221 C GLN A 18 7.575 4.269 5.508 1.00 0.00 C ATOM 222 O GLN A 18 6.421 4.032 5.207 1.00 0.00 O ATOM 223 CB GLN A 18 9.465 2.717 5.178 1.00 0.00 C ATOM 224 CG GLN A 18 8.787 1.404 4.905 1.00 0.00 C ATOM 225 CD GLN A 18 9.168 0.322 5.895 1.00 0.00 C ATOM 226 OE1 GLN A 18 9.898 -0.612 5.565 1.00 0.00 O ATOM 227 NE2 GLN A 18 8.671 0.440 7.121 1.00 0.00 N ATOM 0 H GLN A 18 10.575 4.790 4.611 1.00 0.00 H new ATOM 0 HA GLN A 18 8.257 3.619 3.631 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.474 2.695 4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.564 2.856 6.255 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.707 1.547 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.041 1.073 3.898 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.069 1.230 7.354 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.891 -0.260 7.830 1.00 0.00 H new ATOM 236 N GLN A 19 7.909 4.828 6.637 1.00 0.00 N ATOM 237 CA GLN A 19 6.889 5.205 7.601 1.00 0.00 C ATOM 238 C GLN A 19 6.232 6.513 7.202 1.00 0.00 C ATOM 239 O GLN A 19 5.083 6.773 7.557 1.00 0.00 O ATOM 240 CB GLN A 19 7.477 5.305 9.009 1.00 0.00 C ATOM 241 CG GLN A 19 6.583 4.711 10.085 1.00 0.00 C ATOM 242 CD GLN A 19 6.261 3.251 9.833 1.00 0.00 C ATOM 243 OE1 GLN A 19 5.183 2.916 9.343 1.00 0.00 O ATOM 244 NE2 GLN A 19 7.197 2.371 10.169 1.00 0.00 N ATOM 0 H GLN A 19 8.867 5.035 6.920 1.00 0.00 H new ATOM 0 HA GLN A 19 6.127 4.426 7.607 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.441 4.797 9.028 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.664 6.353 9.242 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.072 4.810 11.054 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.655 5.280 10.137 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.077 2.692 10.573 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.036 1.374 10.023 1.00 0.00 H new ATOM 253 N GLU A 20 6.950 7.322 6.439 1.00 0.00 N ATOM 254 CA GLU A 20 6.404 8.578 5.975 1.00 0.00 C ATOM 255 C GLU A 20 5.218 8.295 5.069 1.00 0.00 C ATOM 256 O GLU A 20 4.290 9.098 4.971 1.00 0.00 O ATOM 257 CB GLU A 20 7.466 9.384 5.225 1.00 0.00 C ATOM 258 CG GLU A 20 7.798 10.713 5.885 1.00 0.00 C ATOM 259 CD GLU A 20 8.930 11.441 5.189 1.00 0.00 C ATOM 260 OE1 GLU A 20 9.196 11.137 4.007 1.00 0.00 O ATOM 261 OE2 GLU A 20 9.553 12.319 5.826 1.00 0.00 O ATOM 0 H GLU A 20 7.904 7.130 6.132 1.00 0.00 H new ATOM 0 HA GLU A 20 6.078 9.168 6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.376 8.788 5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.119 9.569 4.208 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.910 11.346 5.887 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.068 10.540 6.927 1.00 0.00 H new ATOM 268 N MET A 21 5.265 7.147 4.391 1.00 0.00 N ATOM 269 CA MET A 21 4.209 6.764 3.479 1.00 0.00 C ATOM 270 C MET A 21 3.276 5.717 4.064 1.00 0.00 C ATOM 271 O MET A 21 2.105 5.991 4.266 1.00 0.00 O ATOM 272 CB MET A 21 4.844 6.248 2.203 1.00 0.00 C ATOM 273 CG MET A 21 5.404 7.366 1.359 1.00 0.00 C ATOM 274 SD MET A 21 5.602 6.921 -0.373 1.00 0.00 S ATOM 275 CE MET A 21 6.065 8.508 -1.065 1.00 0.00 C ATOM 0 H MET A 21 6.027 6.473 4.463 1.00 0.00 H new ATOM 0 HA MET A 21 3.595 7.642 3.280 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.641 5.547 2.452 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.102 5.695 1.627 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.745 8.231 1.431 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.371 7.667 1.762 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.721 8.569 -2.097 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.607 9.307 -0.482 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.149 8.615 -1.037 1.00 0.00 H new ATOM 285 N LEU A 22 3.805 4.518 4.302 1.00 0.00 N ATOM 286 CA LEU A 22 3.029 3.387 4.834 1.00 0.00 C ATOM 287 C LEU A 22 1.891 3.824 5.755 1.00 0.00 C ATOM 288 O LEU A 22 0.776 3.318 5.649 1.00 0.00 O ATOM 289 CB LEU A 22 3.939 2.416 5.584 1.00 0.00 C ATOM 290 CG LEU A 22 4.556 1.315 4.723 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.581 0.522 5.521 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.469 0.396 4.185 1.00 0.00 C ATOM 0 H LEU A 22 4.786 4.298 4.132 1.00 0.00 H new ATOM 0 HA LEU A 22 2.583 2.893 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.743 2.983 6.053 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.367 1.951 6.387 1.00 0.00 H new ATOM 0 HG LEU A 22 5.067 1.779 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.009 -0.257 4.891 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.373 1.189 5.861 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.096 0.065 6.384 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.922 -0.384 3.573 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.934 -0.061 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.771 0.974 3.578 1.00 0.00 H new ATOM 304 N GLN A 23 2.174 4.755 6.659 1.00 0.00 N ATOM 305 CA GLN A 23 1.155 5.233 7.585 1.00 0.00 C ATOM 306 C GLN A 23 -0.003 5.872 6.829 1.00 0.00 C ATOM 307 O GLN A 23 -1.156 5.472 6.988 1.00 0.00 O ATOM 308 CB GLN A 23 1.745 6.239 8.574 1.00 0.00 C ATOM 309 CG GLN A 23 0.695 6.895 9.458 1.00 0.00 C ATOM 310 CD GLN A 23 0.887 6.574 10.928 1.00 0.00 C ATOM 311 OE1 GLN A 23 0.405 5.553 11.420 1.00 0.00 O ATOM 312 NE2 GLN A 23 1.593 7.446 11.637 1.00 0.00 N ATOM 0 H GLN A 23 3.090 5.190 6.770 1.00 0.00 H new ATOM 0 HA GLN A 23 0.782 4.373 8.141 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.477 5.733 9.204 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.280 7.011 8.021 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.731 7.975 9.318 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.296 6.566 9.144 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.974 8.279 11.188 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.755 7.283 12.631 1.00 0.00 H new ATOM 321 N ALA A 24 0.310 6.866 6.007 1.00 0.00 N ATOM 322 CA ALA A 24 -0.710 7.554 5.230 1.00 0.00 C ATOM 323 C ALA A 24 -1.140 6.729 4.016 1.00 0.00 C ATOM 324 O ALA A 24 -2.039 7.125 3.275 1.00 0.00 O ATOM 325 CB ALA A 24 -0.194 8.914 4.793 1.00 0.00 C ATOM 0 H ALA A 24 1.259 7.212 5.862 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.587 7.689 5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.962 9.425 4.212 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.052 9.510 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.699 8.785 4.181 1.00 0.00 H new ATOM 331 N PHE A 25 -0.504 5.575 3.823 1.00 0.00 N ATOM 332 CA PHE A 25 -0.820 4.697 2.714 1.00 0.00 C ATOM 333 C PHE A 25 -1.768 3.591 3.163 1.00 0.00 C ATOM 334 O PHE A 25 -2.455 2.982 2.349 1.00 0.00 O ATOM 335 CB PHE A 25 0.464 4.090 2.150 1.00 0.00 C ATOM 336 CG PHE A 25 0.265 3.338 0.865 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.412 2.128 0.844 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.757 3.846 -0.325 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.593 1.441 -0.341 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.579 3.162 -1.510 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.096 1.958 -1.515 1.00 0.00 C ATOM 0 H PHE A 25 0.239 5.230 4.430 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.312 5.280 1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.190 4.886 1.985 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.893 3.416 2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.802 1.718 1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.286 4.788 -0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.123 0.500 -0.346 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.967 3.568 -2.432 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.234 1.421 -2.442 1.00 0.00 H new ATOM 351 N SER A 26 -1.805 3.338 4.467 1.00 0.00 N ATOM 352 CA SER A 26 -2.676 2.312 5.014 1.00 0.00 C ATOM 353 C SER A 26 -4.124 2.778 4.950 1.00 0.00 C ATOM 354 O SER A 26 -5.027 2.000 4.638 1.00 0.00 O ATOM 355 CB SER A 26 -2.273 1.987 6.456 1.00 0.00 C ATOM 356 OG SER A 26 -3.105 2.652 7.393 1.00 0.00 O ATOM 0 H SER A 26 -1.242 3.830 5.161 1.00 0.00 H new ATOM 0 HA SER A 26 -2.576 1.403 4.421 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.331 0.910 6.617 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.235 2.278 6.619 1.00 0.00 H new ATOM 0 HG SER A 26 -3.435 2.007 8.053 1.00 0.00 H new ATOM 362 N THR A 27 -4.333 4.058 5.238 1.00 0.00 N ATOM 363 CA THR A 27 -5.669 4.638 5.205 1.00 0.00 C ATOM 364 C THR A 27 -6.146 4.868 3.767 1.00 0.00 C ATOM 365 O THR A 27 -7.274 5.312 3.550 1.00 0.00 O ATOM 366 CB THR A 27 -5.690 5.959 5.976 1.00 0.00 C ATOM 367 OG1 THR A 27 -5.141 5.793 7.270 1.00 0.00 O ATOM 368 CG2 THR A 27 -7.080 6.536 6.137 1.00 0.00 C ATOM 0 H THR A 27 -3.595 4.712 5.497 1.00 0.00 H new ATOM 0 HA THR A 27 -6.350 3.930 5.678 1.00 0.00 H new ATOM 0 HB THR A 27 -5.094 6.650 5.380 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.162 6.649 7.746 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.023 7.472 6.693 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.512 6.723 5.154 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.707 5.829 6.681 1.00 0.00 H new ATOM 376 N GLN A 28 -5.293 4.567 2.784 1.00 0.00 N ATOM 377 CA GLN A 28 -5.658 4.752 1.381 1.00 0.00 C ATOM 378 C GLN A 28 -6.998 4.088 1.083 1.00 0.00 C ATOM 379 O GLN A 28 -8.048 4.707 1.253 1.00 0.00 O ATOM 380 CB GLN A 28 -4.572 4.180 0.451 1.00 0.00 C ATOM 381 CG GLN A 28 -3.544 5.177 -0.109 1.00 0.00 C ATOM 382 CD GLN A 28 -3.840 6.644 0.172 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.881 7.167 -0.224 1.00 0.00 O ATOM 384 NE2 GLN A 28 -2.913 7.316 0.843 1.00 0.00 N ATOM 0 H GLN A 28 -4.354 4.198 2.933 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.745 5.823 1.197 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.032 3.405 0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.066 3.693 -0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.565 4.935 0.305 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.477 5.037 -1.188 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.064 6.843 1.153 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.049 8.306 1.049 1.00 0.00 H new ATOM 393 N SER A 29 -6.975 2.824 0.651 1.00 0.00 N ATOM 394 CA SER A 29 -8.214 2.126 0.362 1.00 0.00 C ATOM 395 C SER A 29 -8.781 1.488 1.627 1.00 0.00 C ATOM 396 O SER A 29 -9.958 1.129 1.679 1.00 0.00 O ATOM 397 CB SER A 29 -8.036 1.066 -0.722 1.00 0.00 C ATOM 398 OG SER A 29 -9.216 0.943 -1.494 1.00 0.00 O ATOM 0 H SER A 29 -6.127 2.279 0.498 1.00 0.00 H new ATOM 0 HA SER A 29 -8.918 2.869 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.199 1.334 -1.367 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.792 0.107 -0.265 1.00 0.00 H new ATOM 0 HG SER A 29 -9.334 1.747 -2.042 1.00 0.00 H new ATOM 404 N GLY A 30 -7.936 1.354 2.651 1.00 0.00 N ATOM 405 CA GLY A 30 -8.370 0.765 3.901 1.00 0.00 C ATOM 406 C GLY A 30 -7.572 -0.469 4.275 1.00 0.00 C ATOM 407 O GLY A 30 -8.006 -1.261 5.112 1.00 0.00 O ATOM 0 H GLY A 30 -6.958 1.645 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.281 1.505 4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.425 0.502 3.827 1.00 0.00 H new ATOM 411 N MET A 31 -6.407 -0.645 3.655 1.00 0.00 N ATOM 412 CA MET A 31 -5.567 -1.806 3.940 1.00 0.00 C ATOM 413 C MET A 31 -4.827 -1.648 5.265 1.00 0.00 C ATOM 414 O MET A 31 -5.087 -0.717 6.028 1.00 0.00 O ATOM 415 CB MET A 31 -4.570 -2.036 2.804 1.00 0.00 C ATOM 416 CG MET A 31 -3.463 -0.997 2.744 1.00 0.00 C ATOM 417 SD MET A 31 -2.564 -1.040 1.183 1.00 0.00 S ATOM 418 CE MET A 31 -2.405 -2.805 0.931 1.00 0.00 C ATOM 0 H MET A 31 -6.026 -0.005 2.958 1.00 0.00 H new ATOM 0 HA MET A 31 -6.220 -2.675 4.021 1.00 0.00 H new ATOM 0 HB2 MET A 31 -4.123 -3.024 2.919 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.107 -2.037 1.856 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.892 -0.005 2.886 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.767 -1.164 3.566 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.997 -2.996 -0.062 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.736 -3.221 1.684 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.385 -3.275 1.017 1.00 0.00 H new ATOM 428 N ASN A 32 -3.908 -2.572 5.537 1.00 0.00 N ATOM 429 CA ASN A 32 -3.130 -2.548 6.773 1.00 0.00 C ATOM 430 C ASN A 32 -1.867 -1.710 6.622 1.00 0.00 C ATOM 431 O ASN A 32 -1.729 -0.939 5.673 1.00 0.00 O ATOM 432 CB ASN A 32 -2.769 -3.959 7.184 1.00 0.00 C ATOM 433 CG ASN A 32 -3.378 -4.372 8.497 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.577 -3.561 9.402 1.00 0.00 O ATOM 435 ND2 ASN A 32 -3.676 -5.652 8.592 1.00 0.00 N ATOM 0 H ASN A 32 -3.684 -3.349 4.916 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.745 -2.090 7.547 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.095 -4.651 6.407 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.684 -4.044 7.252 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.094 -6.016 9.448 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.489 -6.279 7.809 1.00 0.00 H new ATOM 442 N LEU A 33 -0.945 -1.869 7.568 1.00 0.00 N ATOM 443 CA LEU A 33 0.312 -1.127 7.545 1.00 0.00 C ATOM 444 C LEU A 33 1.486 -2.010 7.116 1.00 0.00 C ATOM 445 O LEU A 33 2.634 -1.565 7.125 1.00 0.00 O ATOM 446 CB LEU A 33 0.590 -0.529 8.927 1.00 0.00 C ATOM 447 CG LEU A 33 0.575 1.000 8.990 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.355 1.589 7.825 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.855 1.518 8.994 1.00 0.00 C ATOM 0 H LEU A 33 -1.045 -2.505 8.359 1.00 0.00 H new ATOM 0 HA LEU A 33 0.211 -0.328 6.811 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.152 -0.913 9.627 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.563 -0.881 9.269 1.00 0.00 H new ATOM 0 HG LEU A 33 1.056 1.312 9.917 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.334 2.677 7.886 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.388 1.243 7.867 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.903 1.269 6.886 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.847 2.607 9.039 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.361 1.196 8.084 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.383 1.123 9.862 1.00 0.00 H new ATOM 461 N GLU A 34 1.206 -3.259 6.744 1.00 0.00 N ATOM 462 CA GLU A 34 2.261 -4.177 6.323 1.00 0.00 C ATOM 463 C GLU A 34 2.081 -4.605 4.873 1.00 0.00 C ATOM 464 O GLU A 34 3.056 -4.904 4.183 1.00 0.00 O ATOM 465 CB GLU A 34 2.294 -5.405 7.232 1.00 0.00 C ATOM 466 CG GLU A 34 0.915 -5.941 7.582 1.00 0.00 C ATOM 467 CD GLU A 34 0.835 -7.452 7.485 1.00 0.00 C ATOM 468 OE1 GLU A 34 0.901 -7.977 6.354 1.00 0.00 O ATOM 469 OE2 GLU A 34 0.705 -8.109 8.539 1.00 0.00 O ATOM 0 H GLU A 34 0.266 -3.655 6.726 1.00 0.00 H new ATOM 0 HA GLU A 34 3.211 -3.648 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.868 -6.193 6.744 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.820 -5.151 8.152 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.655 -5.631 8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.177 -5.498 6.914 1.00 0.00 H new ATOM 476 N TRP A 35 0.841 -4.611 4.402 1.00 0.00 N ATOM 477 CA TRP A 35 0.567 -4.977 3.019 1.00 0.00 C ATOM 478 C TRP A 35 0.715 -3.748 2.134 1.00 0.00 C ATOM 479 O TRP A 35 1.009 -3.854 0.943 1.00 0.00 O ATOM 480 CB TRP A 35 -0.829 -5.587 2.869 1.00 0.00 C ATOM 481 CG TRP A 35 -1.223 -6.461 4.012 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.531 -6.089 5.282 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.351 -7.866 3.971 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.840 -7.181 6.036 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.734 -8.298 5.249 1.00 0.00 C ATOM 486 CE3 TRP A 35 -1.171 -8.791 2.964 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.943 -9.640 5.542 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -1.378 -10.129 3.246 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.761 -10.543 4.529 1.00 0.00 C ATOM 0 H TRP A 35 0.016 -4.369 4.951 1.00 0.00 H new ATOM 0 HA TRP A 35 1.286 -5.735 2.709 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.559 -4.784 2.768 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.866 -6.169 1.948 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.531 -5.071 5.643 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.106 -7.169 7.021 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.874 -8.477 1.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.238 -9.959 6.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -1.243 -10.865 2.467 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.916 -11.594 4.722 1.00 0.00 H new ATOM 500 N SER A 36 0.529 -2.575 2.738 1.00 0.00 N ATOM 501 CA SER A 36 0.660 -1.316 2.028 1.00 0.00 C ATOM 502 C SER A 36 2.104 -1.106 1.576 1.00 0.00 C ATOM 503 O SER A 36 2.354 -0.477 0.550 1.00 0.00 O ATOM 504 CB SER A 36 0.213 -0.159 2.925 1.00 0.00 C ATOM 505 OG SER A 36 0.585 -0.386 4.273 1.00 0.00 O ATOM 0 H SER A 36 0.286 -2.477 3.724 1.00 0.00 H new ATOM 0 HA SER A 36 0.022 -1.345 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.659 0.771 2.573 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.868 -0.040 2.858 1.00 0.00 H new ATOM 0 HG SER A 36 -0.187 -0.724 4.773 1.00 0.00 H new ATOM 511 N GLN A 37 3.053 -1.642 2.347 1.00 0.00 N ATOM 512 CA GLN A 37 4.469 -1.516 2.017 1.00 0.00 C ATOM 513 C GLN A 37 4.756 -2.100 0.637 1.00 0.00 C ATOM 514 O GLN A 37 5.383 -1.455 -0.202 1.00 0.00 O ATOM 515 CB GLN A 37 5.331 -2.217 3.073 1.00 0.00 C ATOM 516 CG GLN A 37 6.798 -2.336 2.683 1.00 0.00 C ATOM 517 CD GLN A 37 7.728 -2.338 3.879 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.286 -2.272 5.026 1.00 0.00 O ATOM 519 NE2 GLN A 37 9.029 -2.414 3.615 1.00 0.00 N ATOM 0 H GLN A 37 2.864 -2.166 3.202 1.00 0.00 H new ATOM 0 HA GLN A 37 4.721 -0.456 2.005 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.257 -1.669 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.930 -3.214 3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.944 -3.254 2.114 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.062 -1.508 2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.351 -2.467 2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.705 -2.419 4.379 1.00 0.00 H new ATOM 528 N LYS A 38 4.291 -3.327 0.405 1.00 0.00 N ATOM 529 CA LYS A 38 4.503 -3.986 -0.880 1.00 0.00 C ATOM 530 C LYS A 38 4.035 -3.084 -2.014 1.00 0.00 C ATOM 531 O LYS A 38 4.587 -3.108 -3.115 1.00 0.00 O ATOM 532 CB LYS A 38 3.760 -5.321 -0.927 1.00 0.00 C ATOM 533 CG LYS A 38 4.134 -6.184 -2.121 1.00 0.00 C ATOM 534 CD LYS A 38 5.310 -7.094 -1.804 1.00 0.00 C ATOM 535 CE LYS A 38 4.907 -8.217 -0.862 1.00 0.00 C ATOM 536 NZ LYS A 38 5.924 -8.441 0.202 1.00 0.00 N ATOM 0 H LYS A 38 3.769 -3.880 1.085 1.00 0.00 H new ATOM 0 HA LYS A 38 5.569 -4.180 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.966 -5.874 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.687 -5.130 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.276 -6.787 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.384 -5.546 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.704 -7.517 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.112 -6.510 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.948 -7.979 -0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.769 -9.136 -1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.612 -9.214 0.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.834 -8.693 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.038 -7.572 0.762 1.00 0.00 H new ATOM 550 N CYS A 39 3.022 -2.280 -1.725 1.00 0.00 N ATOM 551 CA CYS A 39 2.477 -1.349 -2.700 1.00 0.00 C ATOM 552 C CYS A 39 3.460 -0.216 -2.945 1.00 0.00 C ATOM 553 O CYS A 39 3.667 0.220 -4.078 1.00 0.00 O ATOM 554 CB CYS A 39 1.155 -0.777 -2.190 1.00 0.00 C ATOM 555 SG CYS A 39 0.094 -1.994 -1.375 1.00 0.00 S ATOM 0 H CYS A 39 2.559 -2.255 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 39 2.303 -1.881 -3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.366 0.032 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.612 -0.340 -3.028 1.00 0.00 H new ATOM 0 HG CYS A 39 0.737 -2.536 -0.384 1.00 0.00 H new ATOM 561 N LEU A 40 4.055 0.257 -1.860 1.00 0.00 N ATOM 562 CA LEU A 40 5.014 1.346 -1.915 1.00 0.00 C ATOM 563 C LEU A 40 6.437 0.843 -2.070 1.00 0.00 C ATOM 564 O LEU A 40 7.386 1.593 -1.884 1.00 0.00 O ATOM 565 CB LEU A 40 4.910 2.172 -0.651 1.00 0.00 C ATOM 566 CG LEU A 40 3.554 2.818 -0.439 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.112 2.644 0.985 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.614 4.282 -0.801 1.00 0.00 C ATOM 0 H LEU A 40 3.886 -0.103 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 40 4.777 1.953 -2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.134 1.535 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.671 2.952 -0.676 1.00 0.00 H new ATOM 0 HG LEU A 40 2.826 2.330 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.137 3.112 1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.040 1.581 1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.837 3.112 1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.635 4.736 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.350 4.782 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.900 4.387 -1.848 1.00 0.00 H new ATOM 580 N GLN A 41 6.588 -0.420 -2.408 1.00 0.00 N ATOM 581 CA GLN A 41 7.914 -0.988 -2.591 1.00 0.00 C ATOM 582 C GLN A 41 8.110 -1.407 -4.044 1.00 0.00 C ATOM 583 O GLN A 41 9.221 -1.353 -4.572 1.00 0.00 O ATOM 584 CB GLN A 41 8.128 -2.175 -1.650 1.00 0.00 C ATOM 585 CG GLN A 41 8.373 -1.768 -0.206 1.00 0.00 C ATOM 586 CD GLN A 41 9.813 -1.970 0.221 1.00 0.00 C ATOM 587 OE1 GLN A 41 10.628 -1.049 0.154 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.135 -3.180 0.664 1.00 0.00 N ATOM 0 H GLN A 41 5.818 -1.071 -2.561 1.00 0.00 H new ATOM 0 HA GLN A 41 8.656 -0.227 -2.347 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.254 -2.824 -1.693 1.00 0.00 H new ATOM 0 HB3 GLN A 41 8.977 -2.760 -2.003 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.104 -0.720 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.720 -2.347 0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.428 -3.914 0.703 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.090 -3.375 0.966 1.00 0.00 H new ATOM 597 N ASP A 42 7.016 -1.799 -4.693 1.00 0.00 N ATOM 598 CA ASP A 42 7.057 -2.196 -6.094 1.00 0.00 C ATOM 599 C ASP A 42 7.048 -0.958 -6.982 1.00 0.00 C ATOM 600 O ASP A 42 7.591 -0.964 -8.086 1.00 0.00 O ATOM 601 CB ASP A 42 5.861 -3.090 -6.430 1.00 0.00 C ATOM 602 CG ASP A 42 6.197 -4.566 -6.338 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.397 -4.895 -6.236 1.00 0.00 O ATOM 604 OD2 ASP A 42 5.260 -5.390 -6.367 1.00 0.00 O ATOM 0 H ASP A 42 6.090 -1.849 -4.268 1.00 0.00 H new ATOM 0 HA ASP A 42 7.973 -2.759 -6.273 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.040 -2.864 -5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.512 -2.862 -7.437 1.00 0.00 H new ATOM 609 N ASN A 43 6.429 0.107 -6.478 1.00 0.00 N ATOM 610 CA ASN A 43 6.347 1.368 -7.204 1.00 0.00 C ATOM 611 C ASN A 43 7.464 2.323 -6.777 1.00 0.00 C ATOM 612 O ASN A 43 7.712 3.329 -7.440 1.00 0.00 O ATOM 613 CB ASN A 43 4.982 2.017 -6.978 1.00 0.00 C ATOM 614 CG ASN A 43 3.849 1.171 -7.529 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.184 1.555 -8.492 1.00 0.00 O ATOM 616 ND2 ASN A 43 3.622 0.014 -6.918 1.00 0.00 N ATOM 0 H ASN A 43 5.975 0.119 -5.565 1.00 0.00 H new ATOM 0 HA ASN A 43 6.470 1.157 -8.266 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.829 2.176 -5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 43 4.965 2.998 -7.452 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.872 -0.596 -7.243 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.198 -0.265 -6.123 1.00 0.00 H new ATOM 623 N ASN A 44 8.145 1.988 -5.674 1.00 0.00 N ATOM 624 CA ASN A 44 9.253 2.793 -5.154 1.00 0.00 C ATOM 625 C ASN A 44 8.776 3.929 -4.254 1.00 0.00 C ATOM 626 O ASN A 44 9.413 4.981 -4.194 1.00 0.00 O ATOM 627 CB ASN A 44 10.114 3.356 -6.289 1.00 0.00 C ATOM 628 CG ASN A 44 11.464 3.844 -5.802 1.00 0.00 C ATOM 629 OD1 ASN A 44 11.604 4.986 -5.362 1.00 0.00 O ATOM 630 ND2 ASN A 44 12.469 2.980 -5.881 1.00 0.00 N ATOM 0 H ASN A 44 7.943 1.155 -5.121 1.00 0.00 H new ATOM 0 HA ASN A 44 9.860 2.120 -4.548 1.00 0.00 H new ATOM 0 HB2 ASN A 44 10.261 2.586 -7.047 1.00 0.00 H new ATOM 0 HB3 ASN A 44 9.585 4.179 -6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 44 13.402 3.253 -5.570 1.00 0.00 H new ATOM 0 HD22 ASN A 44 12.309 2.044 -6.252 1.00 0.00 H new ATOM 637 N TRP A 45 7.681 3.716 -3.526 1.00 0.00 N ATOM 638 CA TRP A 45 7.184 4.733 -2.617 1.00 0.00 C ATOM 639 C TRP A 45 6.777 6.010 -3.338 1.00 0.00 C ATOM 640 O TRP A 45 7.237 7.099 -2.998 1.00 0.00 O ATOM 641 CB TRP A 45 8.248 5.017 -1.557 1.00 0.00 C ATOM 642 CG TRP A 45 8.606 3.771 -0.822 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.569 2.862 -1.161 1.00 0.00 C ATOM 644 CD2 TRP A 45 7.969 3.263 0.351 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.545 1.814 -0.284 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.580 2.045 0.653 1.00 0.00 C ATOM 647 CE3 TRP A 45 6.939 3.715 1.178 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.192 1.280 1.731 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.556 2.950 2.248 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.181 1.746 2.516 1.00 0.00 C ATOM 0 H TRP A 45 7.131 2.858 -3.550 1.00 0.00 H new ATOM 0 HA TRP A 45 6.280 4.353 -2.141 1.00 0.00 H new ATOM 0 HB2 TRP A 45 9.137 5.434 -2.030 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.879 5.765 -0.856 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.247 2.958 -1.996 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.150 0.993 -0.323 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.450 4.657 0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.675 0.339 1.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.757 3.291 2.889 1.00 0.00 H new ATOM 0 HH2 TRP A 45 6.861 1.162 3.366 1.00 0.00 H new ATOM 661 N ASP A 46 5.879 5.874 -4.307 1.00 0.00 N ATOM 662 CA ASP A 46 5.373 7.029 -5.031 1.00 0.00 C ATOM 663 C ASP A 46 4.262 7.643 -4.209 1.00 0.00 C ATOM 664 O ASP A 46 4.140 8.862 -4.092 1.00 0.00 O ATOM 665 CB ASP A 46 4.863 6.628 -6.417 1.00 0.00 C ATOM 666 CG ASP A 46 4.627 7.826 -7.316 1.00 0.00 C ATOM 667 OD1 ASP A 46 4.300 8.910 -6.787 1.00 0.00 O ATOM 668 OD2 ASP A 46 4.768 7.682 -8.548 1.00 0.00 O ATOM 0 H ASP A 46 5.490 4.980 -4.607 1.00 0.00 H new ATOM 0 HA ASP A 46 6.174 7.753 -5.182 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.585 5.961 -6.888 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.934 6.068 -6.311 1.00 0.00 H new ATOM 673 N TYR A 47 3.477 6.757 -3.609 1.00 0.00 N ATOM 674 CA TYR A 47 2.373 7.123 -2.734 1.00 0.00 C ATOM 675 C TYR A 47 1.073 7.353 -3.488 1.00 0.00 C ATOM 676 O TYR A 47 -0.012 7.229 -2.919 1.00 0.00 O ATOM 677 CB TYR A 47 2.700 8.355 -1.899 1.00 0.00 C ATOM 678 CG TYR A 47 1.725 8.547 -0.775 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.533 9.218 -0.995 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.980 8.044 0.496 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.382 9.394 0.017 1.00 0.00 C ATOM 682 CE2 TYR A 47 1.068 8.214 1.517 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.113 8.892 1.271 1.00 0.00 C ATOM 684 OH TYR A 47 -1.027 9.070 2.280 1.00 0.00 O ATOM 0 H TYR A 47 3.592 5.749 -3.719 1.00 0.00 H new ATOM 0 HA TYR A 47 2.231 6.269 -2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.707 8.261 -1.493 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.695 9.238 -2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.318 9.610 -1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.902 7.515 0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.305 9.922 -0.171 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.274 7.821 2.501 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.547 8.248 2.399 1.00 0.00 H new ATOM 694 N THR A 48 1.176 7.687 -4.761 1.00 0.00 N ATOM 695 CA THR A 48 -0.008 7.931 -5.569 1.00 0.00 C ATOM 696 C THR A 48 -0.185 6.814 -6.586 1.00 0.00 C ATOM 697 O THR A 48 -1.249 6.203 -6.679 1.00 0.00 O ATOM 698 CB THR A 48 0.096 9.280 -6.281 1.00 0.00 C ATOM 699 OG1 THR A 48 0.590 10.274 -5.401 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.226 9.770 -6.832 1.00 0.00 C ATOM 0 H THR A 48 2.061 7.795 -5.257 1.00 0.00 H new ATOM 0 HA THR A 48 -0.878 7.954 -4.912 1.00 0.00 H new ATOM 0 HB THR A 48 0.779 9.115 -7.114 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.651 11.130 -5.875 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.081 10.732 -7.324 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.610 9.048 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.940 9.884 -6.017 1.00 0.00 H new ATOM 708 N ARG A 49 0.877 6.542 -7.335 1.00 0.00 N ATOM 709 CA ARG A 49 0.854 5.485 -8.334 1.00 0.00 C ATOM 710 C ARG A 49 0.898 4.121 -7.659 1.00 0.00 C ATOM 711 O ARG A 49 0.438 3.125 -8.219 1.00 0.00 O ATOM 712 CB ARG A 49 2.033 5.633 -9.299 1.00 0.00 C ATOM 713 CG ARG A 49 1.922 4.756 -10.535 1.00 0.00 C ATOM 714 CD ARG A 49 2.609 3.416 -10.330 1.00 0.00 C ATOM 715 NE ARG A 49 3.022 2.813 -11.594 1.00 0.00 N ATOM 716 CZ ARG A 49 3.946 3.338 -12.392 1.00 0.00 C ATOM 717 NH1 ARG A 49 4.548 4.471 -12.057 1.00 0.00 N ATOM 718 NH2 ARG A 49 4.267 2.731 -13.526 1.00 0.00 N ATOM 0 H ARG A 49 1.765 7.040 -7.268 1.00 0.00 H new ATOM 0 HA ARG A 49 -0.073 5.567 -8.902 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.109 6.675 -9.609 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.956 5.389 -8.772 1.00 0.00 H new ATOM 0 HG2 ARG A 49 0.871 4.594 -10.775 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.368 5.268 -11.387 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.481 3.550 -9.690 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.933 2.738 -9.809 1.00 0.00 H new ATOM 0 HE ARG A 49 2.577 1.941 -11.880 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.302 4.941 -11.186 1.00 0.00 H new ATOM 0 HH12 ARG A 49 5.257 4.873 -12.671 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.805 1.860 -13.787 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.976 3.135 -14.138 1.00 0.00 H new ATOM 732 N SER A 50 1.438 4.083 -6.443 1.00 0.00 N ATOM 733 CA SER A 50 1.521 2.842 -5.691 1.00 0.00 C ATOM 734 C SER A 50 0.130 2.413 -5.264 1.00 0.00 C ATOM 735 O SER A 50 -0.384 1.407 -5.739 1.00 0.00 O ATOM 736 CB SER A 50 2.424 3.010 -4.466 1.00 0.00 C ATOM 737 OG SER A 50 2.127 2.042 -3.470 1.00 0.00 O ATOM 0 H SER A 50 1.822 4.896 -5.962 1.00 0.00 H new ATOM 0 HA SER A 50 1.955 2.072 -6.329 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.468 2.918 -4.766 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.298 4.011 -4.053 1.00 0.00 H new ATOM 0 HG SER A 50 1.276 2.266 -3.039 1.00 0.00 H new ATOM 743 N ALA A 51 -0.478 3.190 -4.373 1.00 0.00 N ATOM 744 CA ALA A 51 -1.822 2.889 -3.899 1.00 0.00 C ATOM 745 C ALA A 51 -2.790 2.714 -5.063 1.00 0.00 C ATOM 746 O ALA A 51 -3.751 1.955 -4.968 1.00 0.00 O ATOM 747 CB ALA A 51 -2.314 3.974 -2.963 1.00 0.00 C ATOM 0 H ALA A 51 -0.063 4.029 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.779 1.948 -3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.320 3.730 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.645 4.045 -2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.331 4.928 -3.489 1.00 0.00 H new ATOM 753 N GLN A 52 -2.538 3.412 -6.165 1.00 0.00 N ATOM 754 CA GLN A 52 -3.405 3.304 -7.331 1.00 0.00 C ATOM 755 C GLN A 52 -3.363 1.888 -7.886 1.00 0.00 C ATOM 756 O GLN A 52 -4.394 1.315 -8.236 1.00 0.00 O ATOM 757 CB GLN A 52 -2.989 4.309 -8.407 1.00 0.00 C ATOM 758 CG GLN A 52 -3.546 5.705 -8.184 1.00 0.00 C ATOM 759 CD GLN A 52 -4.908 5.897 -8.820 1.00 0.00 C ATOM 760 OE1 GLN A 52 -5.939 5.771 -8.157 1.00 0.00 O ATOM 761 NE2 GLN A 52 -4.921 6.206 -10.111 1.00 0.00 N ATOM 0 H GLN A 52 -1.750 4.051 -6.275 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.426 3.532 -7.025 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.901 4.362 -8.441 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.321 3.946 -9.380 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.619 5.897 -7.113 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.851 6.439 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.043 6.300 -10.622 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.809 6.349 -10.592 1.00 0.00 H new ATOM 770 N ALA A 53 -2.163 1.323 -7.942 1.00 0.00 N ATOM 771 CA ALA A 53 -1.985 -0.035 -8.430 1.00 0.00 C ATOM 772 C ALA A 53 -2.427 -1.047 -7.379 1.00 0.00 C ATOM 773 O ALA A 53 -2.739 -2.193 -7.698 1.00 0.00 O ATOM 774 CB ALA A 53 -0.531 -0.267 -8.797 1.00 0.00 C ATOM 0 H ALA A 53 -1.300 1.786 -7.655 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.604 -0.168 -9.318 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.406 -1.287 -9.162 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.236 0.436 -9.576 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.095 -0.117 -7.917 1.00 0.00 H new ATOM 780 N PHE A 54 -2.447 -0.609 -6.123 1.00 0.00 N ATOM 781 CA PHE A 54 -2.841 -1.461 -5.016 1.00 0.00 C ATOM 782 C PHE A 54 -4.349 -1.685 -5.030 1.00 0.00 C ATOM 783 O PHE A 54 -4.828 -2.747 -4.638 1.00 0.00 O ATOM 784 CB PHE A 54 -2.362 -0.828 -3.685 1.00 0.00 C ATOM 785 CG PHE A 54 -3.409 -0.672 -2.603 1.00 0.00 C ATOM 786 CD1 PHE A 54 -3.832 -1.771 -1.875 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.962 0.571 -2.314 1.00 0.00 C ATOM 788 CE1 PHE A 54 -4.778 -1.636 -0.882 1.00 0.00 C ATOM 789 CE2 PHE A 54 -4.911 0.709 -1.316 1.00 0.00 C ATOM 790 CZ PHE A 54 -5.314 -0.397 -0.602 1.00 0.00 C ATOM 0 H PHE A 54 -2.192 0.340 -5.850 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.370 -2.439 -5.116 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.549 -1.437 -3.289 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.946 0.156 -3.904 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.416 -2.745 -2.088 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.647 1.439 -2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.100 -2.502 -0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -5.333 1.679 -1.099 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.052 -0.294 0.180 1.00 0.00 H new ATOM 800 N THR A 55 -5.089 -0.673 -5.467 1.00 0.00 N ATOM 801 CA THR A 55 -6.537 -0.773 -5.503 1.00 0.00 C ATOM 802 C THR A 55 -6.994 -1.798 -6.530 1.00 0.00 C ATOM 803 O THR A 55 -8.083 -2.362 -6.414 1.00 0.00 O ATOM 804 CB THR A 55 -7.176 0.583 -5.792 1.00 0.00 C ATOM 805 OG1 THR A 55 -7.315 0.788 -7.187 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.400 1.755 -5.229 1.00 0.00 C ATOM 0 H THR A 55 -4.713 0.216 -5.797 1.00 0.00 H new ATOM 0 HA THR A 55 -6.864 -1.105 -4.518 1.00 0.00 H new ATOM 0 HB THR A 55 -8.147 0.547 -5.298 1.00 0.00 H new ATOM 0 HG1 THR A 55 -6.435 0.961 -7.582 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.915 2.684 -5.474 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.326 1.656 -4.146 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.399 1.770 -5.661 1.00 0.00 H new ATOM 814 N HIS A 56 -6.162 -2.040 -7.534 1.00 0.00 N ATOM 815 CA HIS A 56 -6.492 -3.004 -8.573 1.00 0.00 C ATOM 816 C HIS A 56 -6.454 -4.426 -8.023 1.00 0.00 C ATOM 817 O HIS A 56 -7.153 -5.310 -8.516 1.00 0.00 O ATOM 818 CB HIS A 56 -5.523 -2.879 -9.747 1.00 0.00 C ATOM 819 CG HIS A 56 -5.950 -3.656 -10.953 1.00 0.00 C ATOM 820 ND1 HIS A 56 -5.080 -4.320 -11.789 1.00 0.00 N ATOM 821 CD2 HIS A 56 -7.191 -3.874 -11.456 1.00 0.00 C ATOM 822 CE1 HIS A 56 -5.802 -4.906 -12.753 1.00 0.00 C ATOM 823 NE2 HIS A 56 -7.090 -4.666 -12.596 1.00 0.00 N ATOM 0 H HIS A 56 -5.257 -1.584 -7.650 1.00 0.00 H new ATOM 0 HA HIS A 56 -7.502 -2.790 -8.922 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.424 -1.828 -10.017 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.537 -3.221 -9.433 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.111 -3.493 -11.038 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.384 -5.498 -13.554 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -7.854 -4.993 -13.188 1.00 0.00 H new ATOM 831 N LEU A 57 -5.625 -4.641 -7.007 1.00 0.00 N ATOM 832 CA LEU A 57 -5.492 -5.962 -6.405 1.00 0.00 C ATOM 833 C LEU A 57 -6.531 -6.194 -5.309 1.00 0.00 C ATOM 834 O LEU A 57 -6.914 -7.333 -5.042 1.00 0.00 O ATOM 835 CB LEU A 57 -4.092 -6.152 -5.822 1.00 0.00 C ATOM 836 CG LEU A 57 -2.945 -5.857 -6.782 1.00 0.00 C ATOM 837 CD1 LEU A 57 -2.324 -4.514 -6.452 1.00 0.00 C ATOM 838 CD2 LEU A 57 -1.900 -6.961 -6.721 1.00 0.00 C ATOM 0 H LEU A 57 -5.038 -3.921 -6.585 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.659 -6.691 -7.198 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.989 -5.508 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.997 -7.180 -5.473 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.339 -5.819 -7.798 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.506 -4.312 -7.143 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.078 -3.732 -6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.941 -4.531 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.089 -6.733 -7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.504 -7.031 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.357 -7.911 -6.998 1.00 0.00 H new ATOM 850 N LYS A 58 -6.976 -5.117 -4.667 1.00 0.00 N ATOM 851 CA LYS A 58 -7.958 -5.228 -3.590 1.00 0.00 C ATOM 852 C LYS A 58 -9.140 -6.101 -4.002 1.00 0.00 C ATOM 853 O LYS A 58 -9.796 -6.710 -3.157 1.00 0.00 O ATOM 854 CB LYS A 58 -8.468 -3.847 -3.178 1.00 0.00 C ATOM 855 CG LYS A 58 -7.377 -2.899 -2.718 1.00 0.00 C ATOM 856 CD LYS A 58 -7.949 -1.554 -2.280 1.00 0.00 C ATOM 857 CE LYS A 58 -8.924 -0.989 -3.306 1.00 0.00 C ATOM 858 NZ LYS A 58 -10.341 -1.175 -2.888 1.00 0.00 N ATOM 0 H LYS A 58 -6.676 -4.164 -4.871 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.457 -5.696 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.993 -3.398 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.196 -3.964 -2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.829 -3.349 -1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -6.663 -2.745 -3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.457 -1.670 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.135 -0.846 -2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -8.725 0.073 -3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.762 -1.477 -4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.968 -1.000 -3.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.478 -2.148 -2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -10.568 -0.507 -2.124 1.00 0.00 H new ATOM 872 N ALA A 59 -9.416 -6.148 -5.300 1.00 0.00 N ATOM 873 CA ALA A 59 -10.533 -6.937 -5.810 1.00 0.00 C ATOM 874 C ALA A 59 -10.081 -7.989 -6.821 1.00 0.00 C ATOM 875 O ALA A 59 -10.397 -9.171 -6.682 1.00 0.00 O ATOM 876 CB ALA A 59 -11.576 -6.023 -6.436 1.00 0.00 C ATOM 0 H ALA A 59 -8.885 -5.652 -6.016 1.00 0.00 H new ATOM 0 HA ALA A 59 -10.972 -7.466 -4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -12.405 -6.622 -6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.945 -5.324 -5.685 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -11.126 -5.467 -7.259 1.00 0.00 H new ATOM 882 N LYS A 60 -9.348 -7.555 -7.840 1.00 0.00 N ATOM 883 CA LYS A 60 -8.862 -8.462 -8.876 1.00 0.00 C ATOM 884 C LYS A 60 -7.626 -9.215 -8.409 1.00 0.00 C ATOM 885 O LYS A 60 -7.341 -10.321 -8.865 1.00 0.00 O ATOM 886 CB LYS A 60 -8.525 -7.677 -10.141 1.00 0.00 C ATOM 887 CG LYS A 60 -9.702 -7.494 -11.081 1.00 0.00 C ATOM 888 CD LYS A 60 -9.530 -8.304 -12.356 1.00 0.00 C ATOM 889 CE LYS A 60 -10.606 -9.369 -12.489 1.00 0.00 C ATOM 890 NZ LYS A 60 -10.498 -10.112 -13.776 1.00 0.00 N ATOM 0 H LYS A 60 -9.077 -6.581 -7.972 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.651 -9.183 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.143 -6.696 -9.858 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.724 -8.190 -10.673 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.621 -7.796 -10.578 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.808 -6.438 -11.331 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.567 -7.639 -13.219 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.547 -8.776 -12.359 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.528 -10.070 -11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.589 -8.902 -12.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.250 -10.829 -13.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.598 -9.448 -14.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.570 -10.579 -13.831 1.00 0.00 H new ATOM 904 N GLY A 61 -6.892 -8.592 -7.503 1.00 0.00 N ATOM 905 CA GLY A 61 -5.678 -9.189 -6.981 1.00 0.00 C ATOM 906 C GLY A 61 -5.949 -10.275 -5.962 1.00 0.00 C ATOM 907 O GLY A 61 -6.780 -11.154 -6.187 1.00 0.00 O ATOM 0 H GLY A 61 -7.116 -7.675 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -5.101 -9.607 -7.806 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.065 -8.413 -6.523 1.00 0.00 H new ATOM 911 N GLU A 62 -5.241 -10.217 -4.839 1.00 0.00 N ATOM 912 CA GLU A 62 -5.408 -11.209 -3.785 1.00 0.00 C ATOM 913 C GLU A 62 -5.207 -10.592 -2.405 1.00 0.00 C ATOM 914 O GLU A 62 -4.372 -11.052 -1.627 1.00 0.00 O ATOM 915 CB GLU A 62 -4.425 -12.364 -3.985 1.00 0.00 C ATOM 916 CG GLU A 62 -4.933 -13.694 -3.454 1.00 0.00 C ATOM 917 CD GLU A 62 -3.958 -14.829 -3.697 1.00 0.00 C ATOM 918 OE1 GLU A 62 -3.014 -14.642 -4.493 1.00 0.00 O ATOM 919 OE2 GLU A 62 -4.138 -15.907 -3.090 1.00 0.00 O ATOM 0 H GLU A 62 -4.549 -9.496 -4.636 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.428 -11.588 -3.843 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.208 -12.466 -5.048 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.485 -12.120 -3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.123 -13.605 -2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.886 -13.930 -3.928 1.00 0.00 H new ATOM 926 N ILE A 63 -5.984 -9.557 -2.101 1.00 0.00 N ATOM 927 CA ILE A 63 -5.893 -8.894 -0.810 1.00 0.00 C ATOM 928 C ILE A 63 -6.940 -9.444 0.151 1.00 0.00 C ATOM 929 O ILE A 63 -8.128 -9.150 0.015 1.00 0.00 O ATOM 930 CB ILE A 63 -6.086 -7.361 -0.925 1.00 0.00 C ATOM 931 CG1 ILE A 63 -4.934 -6.741 -1.719 1.00 0.00 C ATOM 932 CG2 ILE A 63 -6.189 -6.719 0.462 1.00 0.00 C ATOM 933 CD1 ILE A 63 -4.984 -5.230 -1.775 1.00 0.00 C ATOM 0 H ILE A 63 -6.682 -9.162 -2.731 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.891 -9.092 -0.430 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.019 -7.171 -1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.988 -7.049 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -4.950 -7.135 -2.735 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -6.324 -5.643 0.356 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -7.041 -7.141 0.996 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.276 -6.916 1.023 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.138 -4.859 -2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.913 -4.914 -2.249 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.937 -4.827 -0.763 1.00 0.00 H new ATOM 945 N PRO A 64 -6.519 -10.215 1.160 1.00 0.00 N ATOM 946 CA PRO A 64 -7.440 -10.740 2.143 1.00 0.00 C ATOM 947 C PRO A 64 -7.839 -9.648 3.125 1.00 0.00 C ATOM 948 O PRO A 64 -7.178 -8.615 3.217 1.00 0.00 O ATOM 949 CB PRO A 64 -6.664 -11.861 2.840 1.00 0.00 C ATOM 950 CG PRO A 64 -5.227 -11.713 2.437 1.00 0.00 C ATOM 951 CD PRO A 64 -5.128 -10.585 1.439 1.00 0.00 C ATOM 0 HA PRO A 64 -8.367 -11.106 1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -6.771 -11.789 3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -7.049 -12.837 2.546 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -4.608 -11.504 3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.858 -12.641 1.999 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -4.568 -9.743 1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -4.613 -10.902 0.532 1.00 0.00 H new ATOM 959 N GLU A 65 -8.928 -9.867 3.837 1.00 0.00 N ATOM 960 CA GLU A 65 -9.423 -8.893 4.799 1.00 0.00 C ATOM 961 C GLU A 65 -8.370 -8.582 5.852 1.00 0.00 C ATOM 962 O GLU A 65 -8.339 -7.486 6.409 1.00 0.00 O ATOM 963 CB GLU A 65 -10.688 -9.417 5.448 1.00 0.00 C ATOM 964 CG GLU A 65 -11.189 -8.566 6.604 1.00 0.00 C ATOM 965 CD GLU A 65 -12.567 -8.983 7.081 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.648 -9.855 7.972 1.00 0.00 O ATOM 967 OE2 GLU A 65 -13.564 -8.437 6.566 1.00 0.00 O ATOM 0 H GLU A 65 -9.491 -10.715 3.769 1.00 0.00 H new ATOM 0 HA GLU A 65 -9.649 -7.965 4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.471 -9.483 4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.507 -10.430 5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.485 -8.636 7.433 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.216 -7.521 6.296 1.00 0.00 H new ATOM 974 N VAL A 66 -7.493 -9.552 6.107 1.00 0.00 N ATOM 975 CA VAL A 66 -6.407 -9.385 7.073 1.00 0.00 C ATOM 976 C VAL A 66 -5.777 -8.001 6.923 1.00 0.00 C ATOM 977 O VAL A 66 -5.423 -7.345 7.900 1.00 0.00 O ATOM 978 CB VAL A 66 -5.321 -10.454 6.861 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.771 -10.369 5.448 1.00 0.00 C ATOM 980 CG2 VAL A 66 -4.204 -10.302 7.877 1.00 0.00 C ATOM 0 H VAL A 66 -7.514 -10.466 5.656 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.826 -9.493 8.073 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.773 -11.435 7.003 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -4.003 -11.130 5.310 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.577 -10.533 4.733 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.337 -9.382 5.285 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -3.449 -11.069 7.706 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.750 -9.317 7.773 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.610 -10.411 8.883 1.00 0.00 H new ATOM 990 N ALA A 67 -5.672 -7.571 5.674 1.00 0.00 N ATOM 991 CA ALA A 67 -5.120 -6.270 5.337 1.00 0.00 C ATOM 992 C ALA A 67 -6.102 -5.160 5.707 1.00 0.00 C ATOM 993 O ALA A 67 -5.723 -4.156 6.311 1.00 0.00 O ATOM 994 CB ALA A 67 -4.804 -6.225 3.855 1.00 0.00 C ATOM 0 H ALA A 67 -5.968 -8.117 4.865 1.00 0.00 H new ATOM 0 HA ALA A 67 -4.202 -6.113 5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.390 -5.249 3.601 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.078 -7.001 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.717 -6.392 3.283 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.370 -5.356 5.340 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.424 -4.385 5.632 1.00 0.00 C ATOM 1002 C PHE A 68 -9.000 -4.608 7.029 1.00 0.00 C ATOM 1003 O PHE A 68 -10.218 -4.678 7.199 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.558 -4.493 4.609 1.00 0.00 C ATOM 1005 CG PHE A 68 -9.130 -4.337 3.193 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -8.846 -3.090 2.680 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -9.035 -5.439 2.372 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -8.466 -2.942 1.366 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -8.659 -5.303 1.058 1.00 0.00 C ATOM 1010 CZ PHE A 68 -8.371 -4.052 0.548 1.00 0.00 C ATOM 0 H PHE A 68 -7.692 -6.183 4.837 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.976 -3.393 5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -10.042 -5.463 4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -10.307 -3.734 4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -8.922 -2.220 3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -9.258 -6.420 2.765 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -8.242 -1.961 0.975 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -8.589 -6.174 0.424 1.00 0.00 H new ATOM 0 HZ PHE A 68 -8.073 -3.942 -0.484 1.00 0.00 H new ATOM 1020 N MET A 69 -8.130 -4.728 8.025 1.00 0.00 N ATOM 1021 CA MET A 69 -8.573 -4.952 9.395 1.00 0.00 C ATOM 1022 C MET A 69 -9.165 -6.350 9.544 1.00 0.00 C ATOM 1023 O MET A 69 -9.961 -6.789 8.713 1.00 0.00 O ATOM 1024 CB MET A 69 -9.607 -3.900 9.800 1.00 0.00 C ATOM 1025 CG MET A 69 -9.839 -3.820 11.300 1.00 0.00 C ATOM 1026 SD MET A 69 -10.644 -2.285 11.797 1.00 0.00 S ATOM 1027 CE MET A 69 -10.999 -2.631 13.519 1.00 0.00 C ATOM 0 H MET A 69 -7.118 -4.674 7.910 1.00 0.00 H new ATOM 0 HA MET A 69 -7.708 -4.867 10.053 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.281 -2.925 9.439 1.00 0.00 H new ATOM 0 HB3 MET A 69 -10.553 -4.123 9.306 1.00 0.00 H new ATOM 0 HG2 MET A 69 -10.451 -4.665 11.615 1.00 0.00 H new ATOM 0 HG3 MET A 69 -8.883 -3.909 11.817 1.00 0.00 H new ATOM 0 HE1 MET A 69 -11.499 -1.772 13.967 1.00 0.00 H new ATOM 0 HE2 MET A 69 -11.647 -3.505 13.589 1.00 0.00 H new ATOM 0 HE3 MET A 69 -10.068 -2.826 14.050 1.00 0.00 H new ATOM 1037 N LYS A 70 -8.767 -7.047 10.601 1.00 0.00 N ATOM 1038 CA LYS A 70 -9.253 -8.399 10.853 1.00 0.00 C ATOM 1039 C LYS A 70 -9.166 -8.741 12.336 1.00 0.00 C ATOM 1040 O LYS A 70 -10.093 -9.408 12.844 1.00 0.00 O ATOM 1041 CB LYS A 70 -8.449 -9.413 10.034 1.00 0.00 C ATOM 1042 CG LYS A 70 -7.011 -9.578 10.509 1.00 0.00 C ATOM 1043 CD LYS A 70 -6.280 -8.245 10.561 1.00 0.00 C ATOM 1044 CE LYS A 70 -4.771 -8.425 10.503 1.00 0.00 C ATOM 1045 NZ LYS A 70 -4.328 -9.651 11.224 1.00 0.00 N ATOM 1046 OXT LYS A 70 -8.172 -8.341 12.977 1.00 0.00 O ATOM 0 H LYS A 70 -8.109 -6.699 11.298 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.299 -8.445 10.550 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -8.950 -10.380 10.076 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.444 -9.102 8.989 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -7.005 -10.036 11.498 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.482 -10.257 9.840 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -6.604 -7.620 9.728 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.548 -7.719 11.477 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.452 -8.481 9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.285 -7.552 10.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.291 -9.718 11.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -4.639 -9.602 12.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.745 -10.490 10.771 1.00 0.00 H new