USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 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 -89:sc= -3.09 USER MOD Set 1.2: A 50 MET CE :methyl -126:sc= -3.54 (180deg=-2.51!) USER MOD Single : A 20 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.04) USER MOD Single : A 21 GLN : amide:sc= -0.0133 X(o=-0.013,f=-0.049) USER MOD Single : A 23 THR OG1 : rot 167:sc= -0.302 USER MOD Single : A 24 THR OG1 : rot 94:sc= 0.317 USER MOD Single : A 26 THR OG1 : rot -159:sc= 1.4! USER MOD Single : A 29 SER OG : rot 180:sc= -0.309 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= -0.0564 X(o=-0.056,f=0) USER MOD Single : A 36 MET CE :methyl 167:sc= -1.5 (180deg=-2.53) USER MOD Single : A 41 ASN : amide:sc= -0.0318 X(o=-0.032,f=-0.19) USER MOD Single : A 42 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.9!) USER MOD Single : A 43 ASN : amide:sc= -0.0219 X(o=-0.022,f=0) USER MOD Single : A 46 MET CE :methyl 169:sc= -0.929 (180deg=-1.1) USER MOD Single : A 49 THR OG1 : rot 88:sc= 0.0883 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.966 -1.454 -0.775 1.00 0.00 N ATOM 185 CA LEU A 18 -5.873 -1.332 -1.725 1.00 0.00 C ATOM 186 C LEU A 18 -4.560 -1.709 -1.036 1.00 0.00 C ATOM 187 O LEU A 18 -3.825 -2.569 -1.520 1.00 0.00 O ATOM 188 CB LEU A 18 -5.861 0.063 -2.352 1.00 0.00 C ATOM 189 CG LEU A 18 -6.719 0.243 -3.606 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.903 1.725 -3.936 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.137 -0.539 -4.785 1.00 0.00 C ATOM 0 HA LEU A 18 -6.009 -2.027 -2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.195 0.780 -1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.831 0.319 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.709 -0.167 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.516 1.825 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.395 2.225 -3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.929 2.183 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.766 -0.394 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.129 -0.181 -4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.101 -1.600 -4.536 1.00 0.00 H new ATOM 203 N ILE A 19 -4.304 -1.046 0.082 1.00 0.00 N ATOM 204 CA ILE A 19 -3.092 -1.300 0.842 1.00 0.00 C ATOM 205 C ILE A 19 -2.808 -2.803 0.853 1.00 0.00 C ATOM 206 O ILE A 19 -1.731 -3.238 0.449 1.00 0.00 O ATOM 207 CB ILE A 19 -3.196 -0.683 2.238 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.967 0.829 2.188 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.243 -1.374 3.215 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.807 1.546 3.247 1.00 0.00 C ATOM 0 H ILE A 19 -4.915 -0.333 0.480 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.237 -0.817 0.369 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.209 -0.843 2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.911 1.046 2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.223 1.207 1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.337 -0.916 4.200 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.494 -2.433 3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.218 -1.266 2.861 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.626 2.619 3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.864 1.347 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.531 1.183 4.237 1.00 0.00 H new ATOM 222 N GLN A 20 -3.793 -3.555 1.321 1.00 0.00 N ATOM 223 CA GLN A 20 -3.663 -5.001 1.390 1.00 0.00 C ATOM 224 C GLN A 20 -3.048 -5.541 0.098 1.00 0.00 C ATOM 225 O GLN A 20 -2.107 -6.333 0.137 1.00 0.00 O ATOM 226 CB GLN A 20 -5.014 -5.660 1.672 1.00 0.00 C ATOM 227 CG GLN A 20 -5.283 -5.740 3.176 1.00 0.00 C ATOM 228 CD GLN A 20 -5.208 -7.186 3.671 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.928 -8.062 3.220 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.299 -7.387 4.620 1.00 0.00 N ATOM 0 H GLN A 20 -4.685 -3.190 1.656 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.997 -5.247 2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.808 -5.092 1.187 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.031 -6.662 1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.556 -5.130 3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.268 -5.328 3.395 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.729 -6.610 4.953 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.172 -8.319 5.015 1.00 0.00 H new ATOM 239 N GLN A 21 -3.604 -5.091 -1.017 1.00 0.00 N ATOM 240 CA GLN A 21 -3.122 -5.520 -2.319 1.00 0.00 C ATOM 241 C GLN A 21 -1.615 -5.279 -2.433 1.00 0.00 C ATOM 242 O GLN A 21 -0.876 -6.151 -2.889 1.00 0.00 O ATOM 243 CB GLN A 21 -3.877 -4.809 -3.445 1.00 0.00 C ATOM 244 CG GLN A 21 -5.390 -4.921 -3.246 1.00 0.00 C ATOM 245 CD GLN A 21 -6.032 -5.732 -4.373 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.599 -6.821 -4.714 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.086 -5.144 -4.930 1.00 0.00 N ATOM 0 H GLN A 21 -4.384 -4.434 -1.046 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.308 -6.589 -2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.587 -3.759 -3.475 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.600 -5.244 -4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.600 -5.394 -2.287 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.831 -3.925 -3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.396 -4.231 -4.597 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.585 -5.606 -5.691 1.00 0.00 H new ATOM 256 N PHE A 22 -1.204 -4.092 -2.011 1.00 0.00 N ATOM 257 CA PHE A 22 0.201 -3.726 -2.060 1.00 0.00 C ATOM 258 C PHE A 22 1.022 -4.570 -1.082 1.00 0.00 C ATOM 259 O PHE A 22 1.881 -5.347 -1.497 1.00 0.00 O ATOM 260 CB PHE A 22 0.295 -2.256 -1.648 1.00 0.00 C ATOM 261 CG PHE A 22 1.695 -1.657 -1.793 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.081 -1.108 -2.976 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.555 -1.674 -0.739 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.381 -0.552 -3.111 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.855 -1.118 -0.874 1.00 0.00 C ATOM 266 CZ PHE A 22 4.240 -0.569 -2.057 1.00 0.00 C ATOM 0 H PHE A 22 -1.820 -3.372 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 22 0.594 -3.894 -3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.402 -1.675 -2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.025 -2.159 -0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.399 -1.095 -3.813 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.249 -2.110 0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.687 -0.116 -4.050 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.538 -1.131 -0.037 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.229 -0.146 -2.160 1.00 0.00 H new ATOM 276 N THR A 23 0.728 -4.390 0.197 1.00 0.00 N ATOM 277 CA THR A 23 1.428 -5.125 1.237 1.00 0.00 C ATOM 278 C THR A 23 1.562 -6.599 0.850 1.00 0.00 C ATOM 279 O THR A 23 2.481 -7.282 1.299 1.00 0.00 O ATOM 280 CB THR A 23 0.681 -4.908 2.554 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.618 -5.441 2.308 1.00 0.00 O ATOM 282 CG2 THR A 23 0.427 -3.428 2.846 1.00 0.00 C ATOM 0 H THR A 23 0.014 -3.746 0.537 1.00 0.00 H new ATOM 0 HA THR A 23 2.448 -4.760 1.361 1.00 0.00 H new ATOM 0 HB THR A 23 1.253 -5.346 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.099 -5.535 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.106 -3.330 3.792 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.379 -2.901 2.910 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.173 -2.997 2.045 1.00 0.00 H new ATOM 290 N THR A 24 0.632 -7.046 0.019 1.00 0.00 N ATOM 291 CA THR A 24 0.634 -8.427 -0.434 1.00 0.00 C ATOM 292 C THR A 24 1.480 -8.571 -1.701 1.00 0.00 C ATOM 293 O THR A 24 2.349 -9.439 -1.776 1.00 0.00 O ATOM 294 CB THR A 24 -0.820 -8.866 -0.621 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.306 -9.030 0.709 1.00 0.00 O ATOM 296 CG2 THR A 24 -0.935 -10.263 -1.234 1.00 0.00 C ATOM 0 H THR A 24 -0.128 -6.476 -0.353 1.00 0.00 H new ATOM 0 HA THR A 24 1.094 -9.084 0.303 1.00 0.00 H new ATOM 0 HB THR A 24 -1.338 -8.147 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.743 -8.203 1.002 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.987 -10.526 -1.345 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.453 -10.272 -2.212 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.447 -10.988 -0.582 1.00 0.00 H new ATOM 304 N ILE A 25 1.196 -7.708 -2.665 1.00 0.00 N ATOM 305 CA ILE A 25 1.920 -7.728 -3.925 1.00 0.00 C ATOM 306 C ILE A 25 3.398 -7.431 -3.663 1.00 0.00 C ATOM 307 O ILE A 25 4.257 -8.276 -3.912 1.00 0.00 O ATOM 308 CB ILE A 25 1.270 -6.776 -4.931 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.112 -7.282 -5.351 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.185 -6.543 -6.135 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.076 -6.116 -5.580 1.00 0.00 C ATOM 0 H ILE A 25 0.474 -6.990 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 25 1.869 -8.718 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 25 1.126 -5.811 -4.444 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.025 -7.872 -6.264 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.511 -7.943 -4.581 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.699 -5.863 -6.835 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.125 -6.107 -5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.383 -7.493 -6.631 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.051 -6.503 -5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.179 -5.543 -4.659 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.686 -5.471 -6.367 1.00 0.00 H new ATOM 323 N THR A 26 3.648 -6.229 -3.166 1.00 0.00 N ATOM 324 CA THR A 26 5.007 -5.811 -2.869 1.00 0.00 C ATOM 325 C THR A 26 5.580 -6.639 -1.717 1.00 0.00 C ATOM 326 O THR A 26 6.589 -7.323 -1.881 1.00 0.00 O ATOM 327 CB THR A 26 4.988 -4.308 -2.585 1.00 0.00 C ATOM 328 OG1 THR A 26 4.371 -4.204 -1.305 1.00 0.00 O ATOM 329 CG2 THR A 26 4.042 -3.548 -3.517 1.00 0.00 C ATOM 0 H THR A 26 2.933 -5.531 -2.962 1.00 0.00 H new ATOM 0 HA THR A 26 5.669 -5.988 -3.716 1.00 0.00 H new ATOM 0 HB THR A 26 5.997 -3.907 -2.686 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.016 -3.298 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.066 -2.486 -3.273 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.358 -3.690 -4.551 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.027 -3.926 -3.392 1.00 0.00 H new ATOM 337 N GLY A 27 4.912 -6.550 -0.576 1.00 0.00 N ATOM 338 CA GLY A 27 5.342 -7.282 0.602 1.00 0.00 C ATOM 339 C GLY A 27 5.726 -6.325 1.733 1.00 0.00 C ATOM 340 O GLY A 27 6.330 -6.738 2.722 1.00 0.00 O ATOM 0 H GLY A 27 4.076 -5.982 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.542 -7.943 0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.194 -7.914 0.351 1.00 0.00 H new ATOM 344 N ALA A 28 5.360 -5.065 1.548 1.00 0.00 N ATOM 345 CA ALA A 28 5.659 -4.047 2.540 1.00 0.00 C ATOM 346 C ALA A 28 4.590 -4.076 3.634 1.00 0.00 C ATOM 347 O ALA A 28 3.789 -5.008 3.699 1.00 0.00 O ATOM 348 CB ALA A 28 5.757 -2.681 1.857 1.00 0.00 C ATOM 0 H ALA A 28 4.859 -4.726 0.726 1.00 0.00 H new ATOM 0 HA ALA A 28 6.621 -4.245 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.981 -1.917 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.550 -2.704 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.809 -2.448 1.372 1.00 0.00 H new ATOM 354 N SER A 29 4.611 -3.045 4.466 1.00 0.00 N ATOM 355 CA SER A 29 3.652 -2.941 5.553 1.00 0.00 C ATOM 356 C SER A 29 2.505 -2.012 5.152 1.00 0.00 C ATOM 357 O SER A 29 2.634 -1.231 4.211 1.00 0.00 O ATOM 358 CB SER A 29 4.323 -2.435 6.832 1.00 0.00 C ATOM 359 OG SER A 29 3.384 -1.855 7.733 1.00 0.00 O ATOM 0 H SER A 29 5.277 -2.274 4.409 1.00 0.00 H new ATOM 0 HA SER A 29 3.252 -3.935 5.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.835 -3.262 7.324 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.083 -1.697 6.575 1.00 0.00 H new ATOM 0 HG SER A 29 3.851 -1.546 8.537 1.00 0.00 H new ATOM 365 N GLU A 30 1.408 -2.127 5.887 1.00 0.00 N ATOM 366 CA GLU A 30 0.239 -1.307 5.620 1.00 0.00 C ATOM 367 C GLU A 30 0.645 0.160 5.461 1.00 0.00 C ATOM 368 O GLU A 30 0.500 0.734 4.383 1.00 0.00 O ATOM 369 CB GLU A 30 -0.808 -1.470 6.723 1.00 0.00 C ATOM 370 CG GLU A 30 -1.878 -2.486 6.318 1.00 0.00 C ATOM 371 CD GLU A 30 -1.741 -3.778 7.126 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.511 -3.660 8.349 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.870 -4.853 6.503 1.00 0.00 O ATOM 0 H GLU A 30 1.305 -2.776 6.667 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.211 -1.642 4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.324 -1.794 7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.275 -0.507 6.931 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.868 -2.058 6.474 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.791 -2.707 5.254 1.00 0.00 H new ATOM 380 N SER A 31 1.145 0.724 6.550 1.00 0.00 N ATOM 381 CA SER A 31 1.572 2.113 6.545 1.00 0.00 C ATOM 382 C SER A 31 2.334 2.421 5.255 1.00 0.00 C ATOM 383 O SER A 31 2.110 3.457 4.630 1.00 0.00 O ATOM 384 CB SER A 31 2.443 2.425 7.763 1.00 0.00 C ATOM 385 OG SER A 31 1.812 2.044 8.983 1.00 0.00 O ATOM 0 H SER A 31 1.264 0.244 7.442 1.00 0.00 H new ATOM 0 HA SER A 31 0.685 2.744 6.595 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.396 1.904 7.670 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.664 3.492 7.787 1.00 0.00 H new ATOM 0 HG SER A 31 2.401 2.258 9.737 1.00 0.00 H new ATOM 391 N VAL A 32 3.219 1.503 4.894 1.00 0.00 N ATOM 392 CA VAL A 32 4.015 1.664 3.689 1.00 0.00 C ATOM 393 C VAL A 32 3.092 1.655 2.468 1.00 0.00 C ATOM 394 O VAL A 32 3.107 2.590 1.669 1.00 0.00 O ATOM 395 CB VAL A 32 5.096 0.583 3.628 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.764 0.553 2.252 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.132 0.782 4.736 1.00 0.00 C ATOM 0 H VAL A 32 3.402 0.645 5.415 1.00 0.00 H new ATOM 0 HA VAL A 32 4.533 2.623 3.699 1.00 0.00 H new ATOM 0 HB VAL A 32 4.615 -0.382 3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.528 -0.224 2.235 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.015 0.342 1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.225 1.520 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.889 0.001 4.671 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.606 1.757 4.621 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.640 0.730 5.707 1.00 0.00 H new ATOM 407 N GLY A 33 2.312 0.590 2.363 1.00 0.00 N ATOM 408 CA GLY A 33 1.385 0.447 1.254 1.00 0.00 C ATOM 409 C GLY A 33 0.467 1.667 1.146 1.00 0.00 C ATOM 410 O GLY A 33 -0.088 1.938 0.083 1.00 0.00 O ATOM 0 H GLY A 33 2.303 -0.183 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.941 0.322 0.325 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.785 -0.453 1.390 1.00 0.00 H new ATOM 414 N LYS A 34 0.336 2.369 2.262 1.00 0.00 N ATOM 415 CA LYS A 34 -0.505 3.553 2.307 1.00 0.00 C ATOM 416 C LYS A 34 0.288 4.756 1.793 1.00 0.00 C ATOM 417 O LYS A 34 -0.226 5.555 1.012 1.00 0.00 O ATOM 418 CB LYS A 34 -1.079 3.749 3.711 1.00 0.00 C ATOM 419 CG LYS A 34 -2.133 4.859 3.723 1.00 0.00 C ATOM 420 CD LYS A 34 -2.453 5.297 5.153 1.00 0.00 C ATOM 421 CE LYS A 34 -3.502 4.380 5.786 1.00 0.00 C ATOM 422 NZ LYS A 34 -2.909 3.601 6.896 1.00 0.00 N ATOM 0 H LYS A 34 0.798 2.140 3.142 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.366 3.434 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.524 2.817 4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.276 3.998 4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.773 5.713 3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.042 4.507 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.543 5.284 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.817 6.324 5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.337 4.975 6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.903 3.702 5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.635 2.984 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.127 3.019 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.548 4.252 7.622 1.00 0.00 H new ATOM 436 N HIS A 35 1.528 4.847 2.252 1.00 0.00 N ATOM 437 CA HIS A 35 2.397 5.940 1.849 1.00 0.00 C ATOM 438 C HIS A 35 2.665 5.854 0.345 1.00 0.00 C ATOM 439 O HIS A 35 2.772 6.876 -0.330 1.00 0.00 O ATOM 440 CB HIS A 35 3.681 5.948 2.680 1.00 0.00 C ATOM 441 CG HIS A 35 4.702 6.961 2.222 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.821 8.217 2.793 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.651 6.892 1.245 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.799 8.865 2.178 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.312 8.043 1.219 1.00 0.00 N ATOM 0 H HIS A 35 1.951 4.182 2.899 1.00 0.00 H new ATOM 0 HA HIS A 35 1.903 6.892 2.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.427 6.149 3.721 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.129 4.955 2.647 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.834 6.044 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.132 9.869 2.398 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.078 8.274 0.586 1.00 0.00 H new ATOM 453 N MET A 36 2.765 4.623 -0.137 1.00 0.00 N ATOM 454 CA MET A 36 3.018 4.390 -1.548 1.00 0.00 C ATOM 455 C MET A 36 1.773 4.690 -2.386 1.00 0.00 C ATOM 456 O MET A 36 1.875 5.233 -3.484 1.00 0.00 O ATOM 457 CB MET A 36 3.436 2.933 -1.758 1.00 0.00 C ATOM 458 CG MET A 36 4.504 2.518 -0.744 1.00 0.00 C ATOM 459 SD MET A 36 6.110 2.500 -1.521 1.00 0.00 S ATOM 460 CE MET A 36 6.161 4.164 -2.166 1.00 0.00 C ATOM 0 H MET A 36 2.675 3.777 0.425 1.00 0.00 H new ATOM 0 HA MET A 36 3.818 5.057 -1.869 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.566 2.284 -1.662 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.820 2.803 -2.770 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.506 3.210 0.098 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.273 1.531 -0.344 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.178 4.402 -2.479 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.490 4.244 -3.021 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.847 4.864 -1.392 1.00 0.00 H new ATOM 470 N LEU A 37 0.626 4.323 -1.834 1.00 0.00 N ATOM 471 CA LEU A 37 -0.638 4.545 -2.516 1.00 0.00 C ATOM 472 C LEU A 37 -0.959 6.041 -2.509 1.00 0.00 C ATOM 473 O LEU A 37 -1.236 6.625 -3.556 1.00 0.00 O ATOM 474 CB LEU A 37 -1.738 3.677 -1.903 1.00 0.00 C ATOM 475 CG LEU A 37 -1.822 2.238 -2.417 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.614 1.356 -1.451 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.396 2.195 -3.835 1.00 0.00 C ATOM 0 H LEU A 37 0.545 3.873 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.567 4.238 -3.559 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.591 3.648 -0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.698 4.162 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.811 1.833 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.658 0.339 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.124 1.351 -0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.625 1.749 -1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.445 1.161 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.398 2.625 -3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.755 2.768 -4.505 1.00 0.00 H new ATOM 489 N GLU A 38 -0.912 6.618 -1.318 1.00 0.00 N ATOM 490 CA GLU A 38 -1.195 8.035 -1.161 1.00 0.00 C ATOM 491 C GLU A 38 -0.176 8.869 -1.940 1.00 0.00 C ATOM 492 O GLU A 38 -0.421 10.038 -2.236 1.00 0.00 O ATOM 493 CB GLU A 38 -1.212 8.430 0.317 1.00 0.00 C ATOM 494 CG GLU A 38 -2.644 8.491 0.852 1.00 0.00 C ATOM 495 CD GLU A 38 -3.328 9.796 0.440 1.00 0.00 C ATOM 496 OE1 GLU A 38 -3.558 9.956 -0.778 1.00 0.00 O ATOM 497 OE2 GLU A 38 -3.606 10.604 1.353 1.00 0.00 O ATOM 0 H GLU A 38 -0.682 6.130 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.186 8.235 -1.568 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.634 7.710 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.731 9.400 0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.214 7.642 0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.634 8.409 1.939 1.00 0.00 H new ATOM 504 N ALA A 39 0.946 8.236 -2.250 1.00 0.00 N ATOM 505 CA ALA A 39 2.003 8.906 -2.989 1.00 0.00 C ATOM 506 C ALA A 39 1.801 8.670 -4.487 1.00 0.00 C ATOM 507 O ALA A 39 2.624 9.085 -5.301 1.00 0.00 O ATOM 508 CB ALA A 39 3.364 8.406 -2.498 1.00 0.00 C ATOM 0 H ALA A 39 1.146 7.267 -2.003 1.00 0.00 H new ATOM 0 HA ALA A 39 1.969 9.982 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.157 8.908 -3.052 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.470 8.623 -1.435 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.435 7.330 -2.657 1.00 0.00 H new ATOM 514 N CYS A 40 0.700 8.004 -4.805 1.00 0.00 N ATOM 515 CA CYS A 40 0.379 7.708 -6.191 1.00 0.00 C ATOM 516 C CYS A 40 -1.092 8.054 -6.427 1.00 0.00 C ATOM 517 O CYS A 40 -1.657 7.703 -7.462 1.00 0.00 O ATOM 518 CB CYS A 40 0.686 6.251 -6.543 1.00 0.00 C ATOM 519 SG CYS A 40 2.490 6.025 -6.757 1.00 0.00 S ATOM 0 H CYS A 40 0.020 7.661 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 40 1.004 8.312 -6.849 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.320 5.593 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.165 5.972 -7.459 1.00 0.00 H new ATOM 0 HG CYS A 40 2.814 6.265 -7.993 1.00 0.00 H new ATOM 525 N ASN A 41 -1.670 8.740 -5.452 1.00 0.00 N ATOM 526 CA ASN A 41 -3.064 9.138 -5.541 1.00 0.00 C ATOM 527 C ASN A 41 -3.954 7.906 -5.362 1.00 0.00 C ATOM 528 O ASN A 41 -5.004 7.797 -5.993 1.00 0.00 O ATOM 529 CB ASN A 41 -3.376 9.751 -6.908 1.00 0.00 C ATOM 530 CG ASN A 41 -4.072 11.105 -6.756 1.00 0.00 C ATOM 531 OD1 ASN A 41 -4.914 11.305 -5.896 1.00 0.00 O ATOM 532 ND2 ASN A 41 -3.675 12.019 -7.636 1.00 0.00 N ATOM 0 H ASN A 41 -1.198 9.030 -4.596 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.254 9.877 -4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.453 9.874 -7.474 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.012 9.073 -7.478 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.080 12.955 -7.617 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.965 11.784 -8.330 1.00 0.00 H new ATOM 539 N ASN A 42 -3.502 7.009 -4.499 1.00 0.00 N ATOM 540 CA ASN A 42 -4.244 5.789 -4.228 1.00 0.00 C ATOM 541 C ASN A 42 -4.270 4.923 -5.490 1.00 0.00 C ATOM 542 O ASN A 42 -5.340 4.555 -5.972 1.00 0.00 O ATOM 543 CB ASN A 42 -5.690 6.099 -3.838 1.00 0.00 C ATOM 544 CG ASN A 42 -5.759 7.315 -2.911 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.757 7.823 -2.435 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.994 7.752 -2.683 1.00 0.00 N ATOM 0 H ASN A 42 -2.630 7.102 -3.978 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.752 5.270 -3.405 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.280 6.287 -4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.130 5.234 -3.342 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.146 8.559 -2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.789 7.280 -3.113 1.00 0.00 H new ATOM 553 N ASN A 43 -3.079 4.624 -5.988 1.00 0.00 N ATOM 554 CA ASN A 43 -2.952 3.808 -7.184 1.00 0.00 C ATOM 555 C ASN A 43 -1.986 2.655 -6.909 1.00 0.00 C ATOM 556 O ASN A 43 -0.770 2.825 -6.992 1.00 0.00 O ATOM 557 CB ASN A 43 -2.394 4.625 -8.351 1.00 0.00 C ATOM 558 CG ASN A 43 -3.398 4.693 -9.503 1.00 0.00 C ATOM 559 OD1 ASN A 43 -4.520 5.151 -9.357 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.935 4.213 -10.654 1.00 0.00 N ATOM 0 H ASN A 43 -2.194 4.932 -5.585 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.943 3.436 -7.445 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.155 5.633 -8.012 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.464 4.177 -8.701 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.529 4.214 -11.483 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.986 3.844 -10.708 1.00 0.00 H new ATOM 567 N LEU A 44 -2.562 1.506 -6.586 1.00 0.00 N ATOM 568 CA LEU A 44 -1.767 0.324 -6.299 1.00 0.00 C ATOM 569 C LEU A 44 -0.823 0.052 -7.472 1.00 0.00 C ATOM 570 O LEU A 44 0.377 -0.134 -7.277 1.00 0.00 O ATOM 571 CB LEU A 44 -2.672 -0.859 -5.950 1.00 0.00 C ATOM 572 CG LEU A 44 -1.981 -2.218 -5.825 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.434 -2.427 -4.411 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.917 -3.351 -6.251 1.00 0.00 C ATOM 0 H LEU A 44 -3.570 1.369 -6.517 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.144 0.488 -5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.174 -0.641 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.446 -0.936 -6.713 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.129 -2.232 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.948 -3.401 -4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.710 -1.645 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.254 -2.385 -3.694 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.401 -4.306 -6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.802 -3.350 -5.615 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.215 -3.205 -7.289 1.00 0.00 H new ATOM 586 N GLU A 45 -1.401 0.038 -8.664 1.00 0.00 N ATOM 587 CA GLU A 45 -0.626 -0.209 -9.868 1.00 0.00 C ATOM 588 C GLU A 45 0.649 0.636 -9.861 1.00 0.00 C ATOM 589 O GLU A 45 1.753 0.101 -9.952 1.00 0.00 O ATOM 590 CB GLU A 45 -1.459 0.066 -11.122 1.00 0.00 C ATOM 591 CG GLU A 45 -2.276 -1.166 -11.518 1.00 0.00 C ATOM 592 CD GLU A 45 -1.856 -1.681 -12.896 1.00 0.00 C ATOM 593 OE1 GLU A 45 -0.916 -2.504 -12.932 1.00 0.00 O ATOM 594 OE2 GLU A 45 -2.486 -1.242 -13.883 1.00 0.00 O ATOM 0 H GLU A 45 -2.397 0.194 -8.822 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.341 -1.261 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.128 0.908 -10.942 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.802 0.351 -11.944 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.140 -1.952 -10.775 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.337 -0.916 -11.527 1.00 0.00 H new ATOM 601 N MET A 46 0.455 1.943 -9.753 1.00 0.00 N ATOM 602 CA MET A 46 1.576 2.867 -9.733 1.00 0.00 C ATOM 603 C MET A 46 2.461 2.629 -8.508 1.00 0.00 C ATOM 604 O MET A 46 3.683 2.554 -8.626 1.00 0.00 O ATOM 605 CB MET A 46 1.052 4.304 -9.713 1.00 0.00 C ATOM 606 CG MET A 46 1.891 5.206 -10.620 1.00 0.00 C ATOM 607 SD MET A 46 1.971 6.854 -9.938 1.00 0.00 S ATOM 608 CE MET A 46 0.237 7.277 -9.946 1.00 0.00 C ATOM 0 H MET A 46 -0.462 2.383 -9.678 1.00 0.00 H new ATOM 0 HA MET A 46 2.175 2.702 -10.628 1.00 0.00 H new ATOM 0 HB2 MET A 46 0.012 4.320 -10.039 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.072 4.688 -8.693 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.896 4.797 -10.724 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.455 5.238 -11.619 1.00 0.00 H new ATOM 0 HE1 MET A 46 0.083 8.193 -9.375 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.096 7.429 -10.973 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.337 6.468 -9.495 1.00 0.00 H new ATOM 618 N ALA A 47 1.810 2.515 -7.360 1.00 0.00 N ATOM 619 CA ALA A 47 2.522 2.287 -6.115 1.00 0.00 C ATOM 620 C ALA A 47 3.522 1.145 -6.306 1.00 0.00 C ATOM 621 O ALA A 47 4.717 1.313 -6.065 1.00 0.00 O ATOM 622 CB ALA A 47 1.518 2.001 -4.996 1.00 0.00 C ATOM 0 H ALA A 47 0.796 2.576 -7.266 1.00 0.00 H new ATOM 0 HA ALA A 47 3.085 3.175 -5.828 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.053 1.830 -4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.849 2.854 -4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.935 1.115 -5.248 1.00 0.00 H new ATOM 628 N VAL A 48 2.997 0.007 -6.738 1.00 0.00 N ATOM 629 CA VAL A 48 3.828 -1.163 -6.965 1.00 0.00 C ATOM 630 C VAL A 48 4.974 -0.793 -7.909 1.00 0.00 C ATOM 631 O VAL A 48 6.144 -0.938 -7.557 1.00 0.00 O ATOM 632 CB VAL A 48 2.973 -2.319 -7.486 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.808 -3.592 -7.642 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.767 -2.563 -6.577 1.00 0.00 C ATOM 0 H VAL A 48 2.006 -0.129 -6.937 1.00 0.00 H new ATOM 0 HA VAL A 48 4.274 -1.503 -6.030 1.00 0.00 H new ATOM 0 HB VAL A 48 2.599 -2.041 -8.471 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.176 -4.398 -8.014 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.618 -3.411 -8.348 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.225 -3.874 -6.675 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.176 -3.390 -6.971 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.112 -2.809 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.152 -1.664 -6.539 1.00 0.00 H new ATOM 644 N THR A 49 4.598 -0.323 -9.089 1.00 0.00 N ATOM 645 CA THR A 49 5.580 0.068 -10.086 1.00 0.00 C ATOM 646 C THR A 49 6.579 1.061 -9.490 1.00 0.00 C ATOM 647 O THR A 49 7.751 1.067 -9.862 1.00 0.00 O ATOM 648 CB THR A 49 4.828 0.617 -11.300 1.00 0.00 C ATOM 649 OG1 THR A 49 4.161 -0.521 -11.840 1.00 0.00 O ATOM 650 CG2 THR A 49 5.770 1.063 -12.420 1.00 0.00 C ATOM 0 H THR A 49 3.627 -0.204 -9.377 1.00 0.00 H new ATOM 0 HA THR A 49 6.174 -0.786 -10.412 1.00 0.00 H new ATOM 0 HB THR A 49 4.207 1.458 -10.992 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.291 -0.628 -11.402 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.185 1.444 -13.257 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.429 1.849 -12.050 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.368 0.214 -12.752 1.00 0.00 H new ATOM 658 N MET A 50 6.078 1.878 -8.575 1.00 0.00 N ATOM 659 CA MET A 50 6.912 2.874 -7.924 1.00 0.00 C ATOM 660 C MET A 50 7.825 2.227 -6.881 1.00 0.00 C ATOM 661 O MET A 50 9.045 2.372 -6.944 1.00 0.00 O ATOM 662 CB MET A 50 6.024 3.920 -7.246 1.00 0.00 C ATOM 663 CG MET A 50 5.268 4.752 -8.284 1.00 0.00 C ATOM 664 SD MET A 50 5.717 6.473 -8.131 1.00 0.00 S ATOM 665 CE MET A 50 5.494 6.697 -6.374 1.00 0.00 C ATOM 0 H MET A 50 5.105 1.871 -8.269 1.00 0.00 H new ATOM 0 HA MET A 50 7.536 3.349 -8.681 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.314 3.425 -6.584 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.636 4.575 -6.625 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.500 4.395 -9.287 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.193 4.634 -8.144 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.824 7.538 -6.197 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.063 5.793 -5.944 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.459 6.896 -5.907 1.00 0.00 H new ATOM 675 N PHE A 51 7.200 1.527 -5.946 1.00 0.00 N ATOM 676 CA PHE A 51 7.941 0.857 -4.891 1.00 0.00 C ATOM 677 C PHE A 51 8.908 -0.176 -5.472 1.00 0.00 C ATOM 678 O PHE A 51 10.092 -0.180 -5.138 1.00 0.00 O ATOM 679 CB PHE A 51 6.916 0.141 -4.010 1.00 0.00 C ATOM 680 CG PHE A 51 7.537 -0.781 -2.958 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.089 -0.254 -1.832 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.536 -2.128 -3.148 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.664 -1.110 -0.856 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.112 -2.983 -2.172 1.00 0.00 C ATOM 685 CZ PHE A 51 8.663 -2.456 -1.047 1.00 0.00 C ATOM 0 H PHE A 51 6.188 1.409 -5.897 1.00 0.00 H new ATOM 0 HA PHE A 51 8.525 1.584 -4.326 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.300 0.887 -3.507 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.252 -0.445 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.090 0.815 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.097 -2.547 -4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.102 -0.692 0.038 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.112 -4.052 -2.324 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.100 -3.107 -0.304 1.00 0.00 H new ATOM 695 N LEU A 52 8.368 -1.028 -6.331 1.00 0.00 N ATOM 696 CA LEU A 52 9.168 -2.064 -6.961 1.00 0.00 C ATOM 697 C LEU A 52 10.432 -1.437 -7.553 1.00 0.00 C ATOM 698 O LEU A 52 11.542 -1.747 -7.124 1.00 0.00 O ATOM 699 CB LEU A 52 8.332 -2.842 -7.979 1.00 0.00 C ATOM 700 CG LEU A 52 7.426 -3.934 -7.409 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.615 -4.608 -8.518 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.233 -4.946 -6.593 1.00 0.00 C ATOM 0 H LEU A 52 7.386 -1.022 -6.605 1.00 0.00 H new ATOM 0 HA LEU A 52 9.492 -2.797 -6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.712 -2.133 -8.528 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.008 -3.299 -8.701 1.00 0.00 H new ATOM 0 HG LEU A 52 6.714 -3.466 -6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.979 -5.381 -8.086 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.994 -3.865 -9.018 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.293 -5.060 -9.242 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.565 -5.712 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.983 -5.413 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.727 -4.436 -5.766 1.00 0.00 H new