USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 40 CYS SG : rot -83:sc= -5.16! USER MOD Set 1.2: A 50 MET CE :methyl -127:sc= -3.85! (180deg=-2.72!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 23 THR OG1 : rot 11:sc= -0.171 USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.639 USER MOD Single : A 26 THR OG1 : rot -74:sc= 0.829! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0774 X(o=-0.077,f=-1.1e-05) USER MOD Single : A 36 MET CE :methyl 166:sc= -1.6 (180deg=-2.65) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 42 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.4) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.116 F(o=-0.68,f=-0.12) USER MOD Single : A 46 MET CE :methyl -176:sc= 0 (180deg=-0.00832) USER MOD Single : A 49 THR OG1 : rot 89:sc= 0.0524 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.882 -1.530 -0.886 1.00 0.00 N ATOM 185 CA LEU A 18 -5.782 -1.393 -1.825 1.00 0.00 C ATOM 186 C LEU A 18 -4.471 -1.755 -1.124 1.00 0.00 C ATOM 187 O LEU A 18 -3.743 -2.637 -1.578 1.00 0.00 O ATOM 188 CB LEU A 18 -5.780 0.005 -2.448 1.00 0.00 C ATOM 189 CG LEU A 18 -6.789 0.237 -3.576 1.00 0.00 C ATOM 190 CD1 LEU A 18 -7.040 1.732 -3.786 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.340 -0.456 -4.864 1.00 0.00 C ATOM 0 HA LEU A 18 -5.902 -2.087 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.972 0.733 -1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.781 0.208 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.739 -0.212 -3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.760 1.870 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.435 2.167 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.104 2.225 -4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.074 -0.276 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.373 -0.059 -5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.252 -1.528 -4.689 1.00 0.00 H new ATOM 203 N ILE A 19 -4.209 -1.055 -0.030 1.00 0.00 N ATOM 204 CA ILE A 19 -2.999 -1.292 0.738 1.00 0.00 C ATOM 205 C ILE A 19 -2.722 -2.796 0.796 1.00 0.00 C ATOM 206 O ILE A 19 -1.635 -3.245 0.436 1.00 0.00 O ATOM 207 CB ILE A 19 -3.100 -0.632 2.115 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.045 0.893 1.997 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.027 -1.173 3.062 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.930 1.556 3.054 1.00 0.00 C ATOM 0 H ILE A 19 -4.814 -0.323 0.343 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.142 -0.828 0.250 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.068 -0.887 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.016 1.234 2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.371 1.197 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.121 -0.688 4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.155 -2.249 3.180 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.040 -0.968 2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.873 2.639 2.949 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.962 1.232 2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.586 1.270 4.048 1.00 0.00 H new ATOM 222 N GLN A 20 -3.725 -3.532 1.252 1.00 0.00 N ATOM 223 CA GLN A 20 -3.604 -4.976 1.361 1.00 0.00 C ATOM 224 C GLN A 20 -2.977 -5.554 0.091 1.00 0.00 C ATOM 225 O GLN A 20 -2.020 -6.324 0.161 1.00 0.00 O ATOM 226 CB GLN A 20 -4.962 -5.620 1.644 1.00 0.00 C ATOM 227 CG GLN A 20 -5.264 -5.627 3.144 1.00 0.00 C ATOM 228 CD GLN A 20 -5.081 -7.027 3.734 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.994 -7.836 3.772 1.00 0.00 O ATOM 230 NE2 GLN A 20 -3.855 -7.266 4.190 1.00 0.00 N ATOM 0 H GLN A 20 -4.625 -3.156 1.550 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.949 -5.203 2.202 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.744 -5.076 1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.971 -6.641 1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.605 -4.924 3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.286 -5.287 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.138 -6.544 4.127 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.632 -8.172 4.603 1.00 0.00 H new ATOM 239 N GLN A 21 -3.541 -5.160 -1.041 1.00 0.00 N ATOM 240 CA GLN A 21 -3.049 -5.629 -2.326 1.00 0.00 C ATOM 241 C GLN A 21 -1.550 -5.354 -2.452 1.00 0.00 C ATOM 242 O GLN A 21 -0.797 -6.206 -2.922 1.00 0.00 O ATOM 243 CB GLN A 21 -3.824 -4.985 -3.478 1.00 0.00 C ATOM 244 CG GLN A 21 -5.333 -5.132 -3.273 1.00 0.00 C ATOM 245 CD GLN A 21 -5.937 -6.084 -4.307 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.434 -7.167 -4.560 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.040 -5.623 -4.889 1.00 0.00 N ATOM 0 H GLN A 21 -4.334 -4.521 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.207 -6.706 -2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.564 -3.929 -3.550 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.534 -5.450 -4.421 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.532 -5.506 -2.269 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.811 -4.155 -3.350 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.408 -4.707 -4.631 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.518 -6.185 -5.594 1.00 0.00 H new ATOM 256 N PHE A 22 -1.161 -4.162 -2.025 1.00 0.00 N ATOM 257 CA PHE A 22 0.236 -3.765 -2.085 1.00 0.00 C ATOM 258 C PHE A 22 1.080 -4.581 -1.105 1.00 0.00 C ATOM 259 O PHE A 22 2.033 -5.247 -1.506 1.00 0.00 O ATOM 260 CB PHE A 22 0.298 -2.288 -1.687 1.00 0.00 C ATOM 261 CG PHE A 22 1.688 -1.664 -1.828 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.078 -1.133 -3.017 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.534 -1.641 -0.763 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.367 -0.553 -3.148 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.824 -1.062 -0.893 1.00 0.00 C ATOM 266 CZ PHE A 22 4.213 -0.531 -2.083 1.00 0.00 C ATOM 0 H PHE A 22 -1.788 -3.458 -1.636 1.00 0.00 H new ATOM 0 HA PHE A 22 0.628 -3.933 -3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.405 -1.727 -2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.031 -2.187 -0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.407 -1.152 -3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.224 -2.063 0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.676 -0.130 -4.092 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.496 -1.043 -0.047 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.194 -0.091 -2.183 1.00 0.00 H new ATOM 276 N THR A 23 0.700 -4.502 0.162 1.00 0.00 N ATOM 277 CA THR A 23 1.411 -5.225 1.203 1.00 0.00 C ATOM 278 C THR A 23 1.483 -6.715 0.864 1.00 0.00 C ATOM 279 O THR A 23 2.320 -7.438 1.401 1.00 0.00 O ATOM 280 CB THR A 23 0.717 -4.938 2.536 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.654 -5.236 2.285 1.00 0.00 O ATOM 282 CG2 THR A 23 0.716 -3.449 2.888 1.00 0.00 C ATOM 0 H THR A 23 -0.091 -3.948 0.491 1.00 0.00 H new ATOM 0 HA THR A 23 2.446 -4.891 1.280 1.00 0.00 H new ATOM 0 HB THR A 23 1.211 -5.498 3.330 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.736 -5.697 1.424 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.211 -3.301 3.843 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.743 -3.092 2.961 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.193 -2.892 2.111 1.00 0.00 H new ATOM 290 N THR A 24 0.594 -7.129 -0.027 1.00 0.00 N ATOM 291 CA THR A 24 0.547 -8.520 -0.445 1.00 0.00 C ATOM 292 C THR A 24 1.410 -8.733 -1.690 1.00 0.00 C ATOM 293 O THR A 24 2.204 -9.671 -1.746 1.00 0.00 O ATOM 294 CB THR A 24 -0.921 -8.902 -0.651 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.447 -8.985 0.671 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.085 -10.318 -1.207 1.00 0.00 C ATOM 0 H THR A 24 -0.099 -6.526 -0.471 1.00 0.00 H new ATOM 0 HA THR A 24 0.966 -9.176 0.318 1.00 0.00 H new ATOM 0 HB THR A 24 -1.390 -8.189 -1.329 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.811 -8.114 0.933 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.145 -10.538 -1.334 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.581 -10.391 -2.171 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.646 -11.035 -0.513 1.00 0.00 H new ATOM 304 N ILE A 25 1.226 -7.847 -2.657 1.00 0.00 N ATOM 305 CA ILE A 25 1.979 -7.926 -3.898 1.00 0.00 C ATOM 306 C ILE A 25 3.454 -7.634 -3.614 1.00 0.00 C ATOM 307 O ILE A 25 4.307 -8.502 -3.791 1.00 0.00 O ATOM 308 CB ILE A 25 1.363 -7.009 -4.957 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.045 -7.475 -5.334 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.275 -6.895 -6.180 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.945 -6.283 -5.667 1.00 0.00 C ATOM 0 H ILE A 25 0.567 -7.070 -2.607 1.00 0.00 H new ATOM 0 HA ILE A 25 1.927 -8.933 -4.312 1.00 0.00 H new ATOM 0 HB ILE A 25 1.268 -6.010 -4.531 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.007 -8.147 -6.191 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.477 -8.043 -4.510 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.814 -6.238 -6.918 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.238 -6.483 -5.879 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.423 -7.883 -6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.940 -6.641 -5.932 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.014 -5.626 -4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.523 -5.732 -6.507 1.00 0.00 H new ATOM 323 N THR A 26 3.708 -6.409 -3.178 1.00 0.00 N ATOM 324 CA THR A 26 5.065 -5.992 -2.868 1.00 0.00 C ATOM 325 C THR A 26 5.592 -6.753 -1.649 1.00 0.00 C ATOM 326 O THR A 26 6.607 -7.443 -1.734 1.00 0.00 O ATOM 327 CB THR A 26 5.062 -4.474 -2.682 1.00 0.00 C ATOM 328 OG1 THR A 26 4.416 -4.279 -1.427 1.00 0.00 O ATOM 329 CG2 THR A 26 4.152 -3.763 -3.684 1.00 0.00 C ATOM 0 H THR A 26 2.997 -5.692 -3.032 1.00 0.00 H new ATOM 0 HA THR A 26 5.748 -6.233 -3.682 1.00 0.00 H new ATOM 0 HB THR A 26 6.079 -4.094 -2.783 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.454 -4.439 -1.526 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.187 -2.688 -3.508 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.491 -3.976 -4.698 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.129 -4.118 -3.561 1.00 0.00 H new ATOM 337 N GLY A 27 4.877 -6.602 -0.544 1.00 0.00 N ATOM 338 CA GLY A 27 5.260 -7.266 0.691 1.00 0.00 C ATOM 339 C GLY A 27 5.631 -6.247 1.770 1.00 0.00 C ATOM 340 O GLY A 27 6.250 -6.598 2.773 1.00 0.00 O ATOM 0 H GLY A 27 4.035 -6.030 -0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.438 -7.890 1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.106 -7.928 0.505 1.00 0.00 H new ATOM 344 N ALA A 28 5.238 -5.005 1.526 1.00 0.00 N ATOM 345 CA ALA A 28 5.522 -3.933 2.464 1.00 0.00 C ATOM 346 C ALA A 28 4.450 -3.919 3.555 1.00 0.00 C ATOM 347 O ALA A 28 3.506 -4.707 3.514 1.00 0.00 O ATOM 348 CB ALA A 28 5.604 -2.604 1.710 1.00 0.00 C ATOM 0 H ALA A 28 4.725 -4.718 0.692 1.00 0.00 H new ATOM 0 HA ALA A 28 6.485 -4.092 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.817 -1.799 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.399 -2.656 0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.654 -2.409 1.212 1.00 0.00 H new ATOM 354 N SER A 29 4.631 -3.014 4.507 1.00 0.00 N ATOM 355 CA SER A 29 3.690 -2.888 5.607 1.00 0.00 C ATOM 356 C SER A 29 2.524 -1.986 5.198 1.00 0.00 C ATOM 357 O SER A 29 2.604 -1.279 4.194 1.00 0.00 O ATOM 358 CB SER A 29 4.377 -2.333 6.857 1.00 0.00 C ATOM 359 OG SER A 29 4.476 -3.310 7.890 1.00 0.00 O ATOM 0 H SER A 29 5.415 -2.362 4.539 1.00 0.00 H new ATOM 0 HA SER A 29 3.307 -3.880 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.374 -1.979 6.596 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.820 -1.472 7.225 1.00 0.00 H new ATOM 0 HG SER A 29 4.922 -2.918 8.670 1.00 0.00 H new ATOM 365 N GLU A 30 1.468 -2.039 5.997 1.00 0.00 N ATOM 366 CA GLU A 30 0.288 -1.235 5.730 1.00 0.00 C ATOM 367 C GLU A 30 0.675 0.234 5.548 1.00 0.00 C ATOM 368 O GLU A 30 0.507 0.794 4.465 1.00 0.00 O ATOM 369 CB GLU A 30 -0.747 -1.394 6.846 1.00 0.00 C ATOM 370 CG GLU A 30 -2.052 -1.981 6.304 1.00 0.00 C ATOM 371 CD GLU A 30 -2.748 -2.841 7.361 1.00 0.00 C ATOM 372 OE1 GLU A 30 -2.116 -3.830 7.793 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.895 -2.491 7.713 1.00 0.00 O ATOM 0 H GLU A 30 1.405 -2.626 6.829 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.166 -1.588 4.804 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.349 -2.043 7.626 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.943 -0.425 7.306 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.716 -1.175 5.992 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.844 -2.583 5.420 1.00 0.00 H new ATOM 380 N SER A 31 1.187 0.816 6.622 1.00 0.00 N ATOM 381 CA SER A 31 1.599 2.209 6.594 1.00 0.00 C ATOM 382 C SER A 31 2.366 2.501 5.303 1.00 0.00 C ATOM 383 O SER A 31 2.184 3.553 4.692 1.00 0.00 O ATOM 384 CB SER A 31 2.459 2.553 7.812 1.00 0.00 C ATOM 385 OG SER A 31 1.741 2.399 9.033 1.00 0.00 O ATOM 0 H SER A 31 1.326 0.348 7.518 1.00 0.00 H new ATOM 0 HA SER A 31 0.705 2.832 6.627 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.340 1.912 7.826 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.814 3.580 7.727 1.00 0.00 H new ATOM 0 HG SER A 31 2.325 2.626 9.787 1.00 0.00 H new ATOM 391 N VAL A 32 3.209 1.551 4.925 1.00 0.00 N ATOM 392 CA VAL A 32 4.005 1.693 3.717 1.00 0.00 C ATOM 393 C VAL A 32 3.082 1.664 2.497 1.00 0.00 C ATOM 394 O VAL A 32 3.111 2.574 1.670 1.00 0.00 O ATOM 395 CB VAL A 32 5.088 0.613 3.674 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.780 0.585 2.309 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.104 0.810 4.800 1.00 0.00 C ATOM 0 H VAL A 32 3.358 0.680 5.434 1.00 0.00 H new ATOM 0 HA VAL A 32 4.522 2.653 3.710 1.00 0.00 H new ATOM 0 HB VAL A 32 4.605 -0.352 3.825 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.545 -0.191 2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.045 0.374 1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.243 1.553 2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.863 0.029 4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.579 1.785 4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.595 0.756 5.763 1.00 0.00 H new ATOM 407 N GLY A 33 2.285 0.608 2.423 1.00 0.00 N ATOM 408 CA GLY A 33 1.355 0.448 1.318 1.00 0.00 C ATOM 409 C GLY A 33 0.451 1.675 1.180 1.00 0.00 C ATOM 410 O GLY A 33 -0.130 1.906 0.121 1.00 0.00 O ATOM 0 H GLY A 33 2.264 -0.145 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.908 0.294 0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.745 -0.441 1.477 1.00 0.00 H new ATOM 414 N LYS A 34 0.361 2.429 2.266 1.00 0.00 N ATOM 415 CA LYS A 34 -0.462 3.626 2.279 1.00 0.00 C ATOM 416 C LYS A 34 0.356 4.808 1.755 1.00 0.00 C ATOM 417 O LYS A 34 -0.107 5.556 0.895 1.00 0.00 O ATOM 418 CB LYS A 34 -1.052 3.855 3.672 1.00 0.00 C ATOM 419 CG LYS A 34 -2.036 5.027 3.665 1.00 0.00 C ATOM 420 CD LYS A 34 -2.463 5.392 5.088 1.00 0.00 C ATOM 421 CE LYS A 34 -3.886 5.954 5.105 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.956 7.164 5.956 1.00 0.00 N ATOM 0 H LYS A 34 0.844 2.234 3.143 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.316 3.509 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.560 2.951 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.250 4.053 4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.575 5.891 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.914 4.766 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.409 4.510 5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.773 6.127 5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.199 6.198 4.090 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.577 5.199 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.929 7.532 5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.677 6.921 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.311 7.889 5.582 1.00 0.00 H new ATOM 436 N HIS A 35 1.558 4.940 2.295 1.00 0.00 N ATOM 437 CA HIS A 35 2.445 6.018 1.893 1.00 0.00 C ATOM 438 C HIS A 35 2.689 5.947 0.385 1.00 0.00 C ATOM 439 O HIS A 35 2.811 6.976 -0.277 1.00 0.00 O ATOM 440 CB HIS A 35 3.742 5.987 2.705 1.00 0.00 C ATOM 441 CG HIS A 35 4.779 6.983 2.244 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.940 8.225 2.833 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.707 6.906 1.247 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.922 8.859 2.210 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.396 8.041 1.227 1.00 0.00 N ATOM 0 H HIS A 35 1.939 4.318 3.008 1.00 0.00 H new ATOM 0 HA HIS A 35 1.974 6.978 2.105 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.508 6.180 3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.167 4.985 2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.856 6.065 0.586 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.284 9.850 2.440 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.155 8.264 0.583 1.00 0.00 H new ATOM 453 N MET A 36 2.752 4.722 -0.115 1.00 0.00 N ATOM 454 CA MET A 36 2.978 4.502 -1.533 1.00 0.00 C ATOM 455 C MET A 36 1.728 4.840 -2.347 1.00 0.00 C ATOM 456 O MET A 36 1.820 5.464 -3.404 1.00 0.00 O ATOM 457 CB MET A 36 3.361 3.040 -1.769 1.00 0.00 C ATOM 458 CG MET A 36 4.433 2.587 -0.776 1.00 0.00 C ATOM 459 SD MET A 36 6.030 2.558 -1.571 1.00 0.00 S ATOM 460 CE MET A 36 6.090 4.225 -2.207 1.00 0.00 C ATOM 0 H MET A 36 2.650 3.871 0.437 1.00 0.00 H new ATOM 0 HA MET A 36 3.788 5.156 -1.858 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.478 2.408 -1.670 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.728 2.916 -2.788 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.456 3.262 0.080 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.190 1.596 -0.394 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.109 4.461 -2.514 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.423 4.311 -3.065 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.774 4.922 -1.431 1.00 0.00 H new ATOM 470 N LEU A 37 0.587 4.414 -1.824 1.00 0.00 N ATOM 471 CA LEU A 37 -0.680 4.664 -2.489 1.00 0.00 C ATOM 472 C LEU A 37 -0.998 6.159 -2.426 1.00 0.00 C ATOM 473 O LEU A 37 -1.427 6.749 -3.417 1.00 0.00 O ATOM 474 CB LEU A 37 -1.778 3.776 -1.900 1.00 0.00 C ATOM 475 CG LEU A 37 -1.808 2.329 -2.395 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.661 1.452 -1.475 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.275 2.257 -3.850 1.00 0.00 C ATOM 0 H LEU A 37 0.514 3.897 -0.947 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.616 4.396 -3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.667 3.766 -0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.743 4.233 -2.117 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.792 1.936 -2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.666 0.428 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.244 1.468 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.682 1.834 -1.451 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.287 1.217 -4.177 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.278 2.675 -3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.592 2.828 -4.480 1.00 0.00 H new ATOM 489 N GLU A 38 -0.776 6.730 -1.251 1.00 0.00 N ATOM 490 CA GLU A 38 -1.034 8.145 -1.046 1.00 0.00 C ATOM 491 C GLU A 38 -0.090 8.987 -1.907 1.00 0.00 C ATOM 492 O GLU A 38 -0.327 10.176 -2.114 1.00 0.00 O ATOM 493 CB GLU A 38 -0.906 8.517 0.433 1.00 0.00 C ATOM 494 CG GLU A 38 -2.283 8.710 1.071 1.00 0.00 C ATOM 495 CD GLU A 38 -3.042 9.857 0.400 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.370 10.845 0.035 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.277 9.718 0.268 1.00 0.00 O ATOM 0 H GLU A 38 -0.420 6.238 -0.431 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.059 8.356 -1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.362 7.735 0.963 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.324 9.433 0.532 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.859 7.789 0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.169 8.918 2.135 1.00 0.00 H new ATOM 504 N ALA A 39 0.961 8.337 -2.385 1.00 0.00 N ATOM 505 CA ALA A 39 1.942 9.011 -3.219 1.00 0.00 C ATOM 506 C ALA A 39 1.725 8.609 -4.679 1.00 0.00 C ATOM 507 O ALA A 39 2.555 8.905 -5.538 1.00 0.00 O ATOM 508 CB ALA A 39 3.350 8.674 -2.724 1.00 0.00 C ATOM 0 H ALA A 39 1.155 7.351 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 39 1.824 10.093 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.086 9.179 -3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.462 9.006 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.506 7.597 -2.778 1.00 0.00 H new ATOM 514 N CYS A 40 0.606 7.941 -4.917 1.00 0.00 N ATOM 515 CA CYS A 40 0.270 7.496 -6.258 1.00 0.00 C ATOM 516 C CYS A 40 -1.237 7.668 -6.458 1.00 0.00 C ATOM 517 O CYS A 40 -1.892 6.806 -7.041 1.00 0.00 O ATOM 518 CB CYS A 40 0.717 6.054 -6.504 1.00 0.00 C ATOM 519 SG CYS A 40 2.517 6.004 -6.831 1.00 0.00 S ATOM 0 H CYS A 40 -0.080 7.697 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 40 0.804 8.102 -6.989 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.479 5.438 -5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.173 5.635 -7.351 1.00 0.00 H new ATOM 0 HG CYS A 40 2.739 6.284 -8.081 1.00 0.00 H new ATOM 525 N ASN A 41 -1.743 8.788 -5.963 1.00 0.00 N ATOM 526 CA ASN A 41 -3.161 9.085 -6.081 1.00 0.00 C ATOM 527 C ASN A 41 -3.969 7.831 -5.740 1.00 0.00 C ATOM 528 O ASN A 41 -4.980 7.547 -6.381 1.00 0.00 O ATOM 529 CB ASN A 41 -3.520 9.505 -7.507 1.00 0.00 C ATOM 530 CG ASN A 41 -3.313 11.008 -7.704 1.00 0.00 C ATOM 531 OD1 ASN A 41 -2.442 11.624 -7.113 1.00 0.00 O ATOM 532 ND2 ASN A 41 -4.162 11.563 -8.565 1.00 0.00 N ATOM 0 H ASN A 41 -1.197 9.501 -5.479 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.393 9.901 -5.397 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.905 8.953 -8.218 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.558 9.247 -7.716 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.106 12.562 -8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.868 10.990 -9.026 1.00 0.00 H new ATOM 539 N ASN A 42 -3.494 7.115 -4.731 1.00 0.00 N ATOM 540 CA ASN A 42 -4.160 5.899 -4.298 1.00 0.00 C ATOM 541 C ASN A 42 -4.303 4.949 -5.488 1.00 0.00 C ATOM 542 O ASN A 42 -5.414 4.564 -5.850 1.00 0.00 O ATOM 543 CB ASN A 42 -5.561 6.199 -3.761 1.00 0.00 C ATOM 544 CG ASN A 42 -5.549 7.433 -2.856 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.525 7.842 -2.334 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.741 8.001 -2.700 1.00 0.00 N ATOM 0 H ASN A 42 -2.656 7.354 -4.201 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.560 5.450 -3.507 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.246 6.361 -4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.933 5.339 -3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.838 8.831 -2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.558 7.607 -3.166 1.00 0.00 H new ATOM 553 N ASN A 43 -3.163 4.597 -6.065 1.00 0.00 N ATOM 554 CA ASN A 43 -3.147 3.699 -7.207 1.00 0.00 C ATOM 555 C ASN A 43 -2.104 2.605 -6.975 1.00 0.00 C ATOM 556 O ASN A 43 -0.915 2.815 -7.214 1.00 0.00 O ATOM 557 CB ASN A 43 -2.773 4.446 -8.489 1.00 0.00 C ATOM 558 CG ASN A 43 -3.500 3.856 -9.699 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.690 3.450 -10.672 1.00 0.00 O flip ATOM 560 ND2 ASN A 43 -4.717 3.774 -9.746 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.243 4.918 -5.762 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.144 3.273 -7.316 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.027 5.501 -8.387 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.696 4.391 -8.645 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.281 4.105 -8.963 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.170 3.374 -10.568 1.00 0.00 H new ATOM 567 N LEU A 44 -2.586 1.460 -6.513 1.00 0.00 N ATOM 568 CA LEU A 44 -1.709 0.332 -6.247 1.00 0.00 C ATOM 569 C LEU A 44 -0.791 0.111 -7.450 1.00 0.00 C ATOM 570 O LEU A 44 0.428 0.042 -7.301 1.00 0.00 O ATOM 571 CB LEU A 44 -2.527 -0.902 -5.862 1.00 0.00 C ATOM 572 CG LEU A 44 -1.791 -2.242 -5.930 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.117 -2.565 -4.595 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.731 -3.361 -6.383 1.00 0.00 C ATOM 0 H LEU A 44 -3.572 1.289 -6.316 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.068 0.541 -5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.898 -0.765 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.398 -0.955 -6.515 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.002 -2.161 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.601 -3.522 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.398 -1.783 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.872 -2.620 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.183 -4.302 -6.423 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.556 -3.451 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.124 -3.128 -7.373 1.00 0.00 H new ATOM 586 N GLU A 45 -1.411 0.005 -8.616 1.00 0.00 N ATOM 587 CA GLU A 45 -0.664 -0.208 -9.845 1.00 0.00 C ATOM 588 C GLU A 45 0.610 0.640 -9.845 1.00 0.00 C ATOM 589 O GLU A 45 1.715 0.106 -9.923 1.00 0.00 O ATOM 590 CB GLU A 45 -1.527 0.098 -11.071 1.00 0.00 C ATOM 591 CG GLU A 45 -2.257 -1.157 -11.554 1.00 0.00 C ATOM 592 CD GLU A 45 -1.954 -1.433 -13.028 1.00 0.00 C ATOM 593 OE1 GLU A 45 -0.758 -1.371 -13.384 1.00 0.00 O ATOM 594 OE2 GLU A 45 -2.927 -1.700 -13.767 1.00 0.00 O ATOM 0 H GLU A 45 -2.422 0.063 -8.736 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.378 -1.259 -9.896 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.253 0.873 -10.825 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.901 0.490 -11.872 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.955 -2.013 -10.950 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.331 -1.033 -11.417 1.00 0.00 H new ATOM 601 N MET A 46 0.412 1.947 -9.757 1.00 0.00 N ATOM 602 CA MET A 46 1.531 2.874 -9.746 1.00 0.00 C ATOM 603 C MET A 46 2.425 2.640 -8.526 1.00 0.00 C ATOM 604 O MET A 46 3.637 2.487 -8.661 1.00 0.00 O ATOM 605 CB MET A 46 1.004 4.310 -9.725 1.00 0.00 C ATOM 606 CG MET A 46 1.593 5.127 -10.878 1.00 0.00 C ATOM 607 SD MET A 46 1.712 6.845 -10.410 1.00 0.00 S ATOM 608 CE MET A 46 -0.017 7.291 -10.425 1.00 0.00 C ATOM 0 H MET A 46 -0.506 2.386 -9.693 1.00 0.00 H new ATOM 0 HA MET A 46 2.125 2.709 -10.645 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.084 4.303 -9.798 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.257 4.780 -8.775 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.579 4.744 -11.140 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.966 5.025 -11.764 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.120 8.357 -10.223 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.443 7.065 -11.403 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.546 6.724 -9.659 1.00 0.00 H new ATOM 618 N ALA A 47 1.791 2.621 -7.363 1.00 0.00 N ATOM 619 CA ALA A 47 2.513 2.409 -6.120 1.00 0.00 C ATOM 620 C ALA A 47 3.472 1.228 -6.288 1.00 0.00 C ATOM 621 O ALA A 47 4.668 1.354 -6.031 1.00 0.00 O ATOM 622 CB ALA A 47 1.516 2.193 -4.980 1.00 0.00 C ATOM 0 H ALA A 47 0.785 2.749 -7.255 1.00 0.00 H new ATOM 0 HA ALA A 47 3.110 3.286 -5.868 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.058 2.034 -4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.878 3.071 -4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.901 1.319 -5.195 1.00 0.00 H new ATOM 628 N VAL A 48 2.910 0.108 -6.718 1.00 0.00 N ATOM 629 CA VAL A 48 3.700 -1.094 -6.923 1.00 0.00 C ATOM 630 C VAL A 48 4.855 -0.784 -7.878 1.00 0.00 C ATOM 631 O VAL A 48 6.020 -0.980 -7.533 1.00 0.00 O ATOM 632 CB VAL A 48 2.804 -2.231 -7.419 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.637 -3.448 -7.825 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.762 -2.607 -6.364 1.00 0.00 C ATOM 0 H VAL A 48 1.917 0.008 -6.930 1.00 0.00 H new ATOM 0 HA VAL A 48 4.137 -1.428 -5.982 1.00 0.00 H new ATOM 0 HB VAL A 48 2.273 -1.878 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.976 -4.241 -8.174 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.323 -3.169 -8.625 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.207 -3.802 -6.966 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.138 -3.417 -6.741 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.266 -2.931 -5.454 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.138 -1.741 -6.144 1.00 0.00 H new ATOM 644 N THR A 49 4.492 -0.304 -9.058 1.00 0.00 N ATOM 645 CA THR A 49 5.484 0.036 -10.064 1.00 0.00 C ATOM 646 C THR A 49 6.514 1.011 -9.491 1.00 0.00 C ATOM 647 O THR A 49 7.685 0.973 -9.864 1.00 0.00 O ATOM 648 CB THR A 49 4.747 0.581 -11.289 1.00 0.00 C ATOM 649 OG1 THR A 49 4.107 -0.563 -11.848 1.00 0.00 O ATOM 650 CG2 THR A 49 5.703 1.048 -12.388 1.00 0.00 C ATOM 0 H THR A 49 3.525 -0.142 -9.340 1.00 0.00 H new ATOM 0 HA THR A 49 6.052 -0.842 -10.372 1.00 0.00 H new ATOM 0 HB THR A 49 4.108 1.411 -10.988 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.221 -0.672 -11.445 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.128 1.425 -13.234 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.342 1.841 -12.001 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.320 0.211 -12.713 1.00 0.00 H new ATOM 658 N MET A 50 6.039 1.863 -8.594 1.00 0.00 N ATOM 659 CA MET A 50 6.904 2.847 -7.965 1.00 0.00 C ATOM 660 C MET A 50 7.808 2.193 -6.918 1.00 0.00 C ATOM 661 O MET A 50 9.030 2.313 -6.986 1.00 0.00 O ATOM 662 CB MET A 50 6.049 3.927 -7.299 1.00 0.00 C ATOM 663 CG MET A 50 5.257 4.719 -8.340 1.00 0.00 C ATOM 664 SD MET A 50 5.635 6.458 -8.202 1.00 0.00 S ATOM 665 CE MET A 50 5.496 6.665 -6.434 1.00 0.00 C ATOM 0 H MET A 50 5.066 1.892 -8.288 1.00 0.00 H new ATOM 0 HA MET A 50 7.535 3.293 -8.734 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.363 3.466 -6.589 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.688 4.603 -6.732 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.500 4.364 -9.341 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.189 4.558 -8.196 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.813 7.486 -6.216 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.113 5.747 -5.989 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.477 6.889 -6.016 1.00 0.00 H new ATOM 675 N PHE A 51 7.172 1.515 -5.974 1.00 0.00 N ATOM 676 CA PHE A 51 7.903 0.841 -4.914 1.00 0.00 C ATOM 677 C PHE A 51 8.839 -0.225 -5.486 1.00 0.00 C ATOM 678 O PHE A 51 10.034 -0.228 -5.195 1.00 0.00 O ATOM 679 CB PHE A 51 6.867 0.165 -4.015 1.00 0.00 C ATOM 680 CG PHE A 51 7.471 -0.743 -2.942 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.007 -0.201 -1.816 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.473 -2.092 -3.115 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.569 -1.043 -0.820 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.034 -2.934 -2.119 1.00 0.00 C ATOM 685 CZ PHE A 51 8.570 -2.392 -0.993 1.00 0.00 C ATOM 0 H PHE A 51 6.158 1.418 -5.921 1.00 0.00 H new ATOM 0 HA PHE A 51 8.509 1.561 -4.364 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.266 0.934 -3.529 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.191 -0.423 -4.636 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.005 0.870 -1.679 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.048 -2.523 -4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.995 -0.612 0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.035 -4.005 -2.256 1.00 0.00 H new ATOM 0 HZ PHE A 51 8.997 -3.033 -0.236 1.00 0.00 H new ATOM 695 N LEU A 52 8.260 -1.106 -6.289 1.00 0.00 N ATOM 696 CA LEU A 52 9.027 -2.176 -6.904 1.00 0.00 C ATOM 697 C LEU A 52 10.325 -1.602 -7.478 1.00 0.00 C ATOM 698 O LEU A 52 11.415 -1.975 -7.048 1.00 0.00 O ATOM 699 CB LEU A 52 8.177 -2.921 -7.934 1.00 0.00 C ATOM 700 CG LEU A 52 7.230 -3.987 -7.377 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.393 -4.614 -8.494 1.00 0.00 C ATOM 702 CD2 LEU A 52 7.999 -5.039 -6.577 1.00 0.00 C ATOM 0 H LEU A 52 7.268 -1.101 -6.528 1.00 0.00 H new ATOM 0 HA LEU A 52 9.308 -2.920 -6.159 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.585 -2.190 -8.485 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.845 -3.396 -8.652 1.00 0.00 H new ATOM 0 HG LEU A 52 6.537 -3.503 -6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.729 -5.368 -8.072 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.800 -3.841 -8.982 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.053 -5.081 -9.225 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.303 -5.784 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.730 -5.525 -7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.513 -4.559 -5.744 1.00 0.00 H new