USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 31 MET CE :methyl 141:sc= -1.7 (180deg=-4.88!) USER MOD Set 1.2: A 53 MET CE :methyl 168:sc= -0.0102 (180deg=-0.249) USER MOD Set 2.1: A 21 MET CE :methyl -163:sc= -10.2! (180deg=-12.3!) USER MOD Set 2.2: A 47 MET CE :methyl -106:sc= -3.59 (180deg=-5.68!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -30:sc= 0.777 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -7.96! C(o=-8!,f=-14!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 48 ASN : amide:sc= -1.98 K(o=-2,f=-10!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.829 3.503 3.224 1.00 0.00 N ATOM 211 CA ALA A 18 15.628 4.097 3.799 1.00 0.00 C ATOM 212 C ALA A 18 14.920 4.992 2.787 1.00 0.00 C ATOM 213 O ALA A 18 13.720 4.848 2.551 1.00 0.00 O ATOM 214 CB ALA A 18 15.978 4.888 5.051 1.00 0.00 C ATOM 0 HA ALA A 18 14.948 3.290 4.070 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.072 5.326 5.470 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.433 4.224 5.786 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.680 5.682 4.796 1.00 0.00 H new ATOM 220 N TRP A 19 15.668 5.914 2.194 1.00 0.00 N ATOM 221 CA TRP A 19 15.110 6.833 1.208 1.00 0.00 C ATOM 222 C TRP A 19 14.473 6.069 0.052 1.00 0.00 C ATOM 223 O TRP A 19 13.495 6.526 -0.540 1.00 0.00 O ATOM 224 CB TRP A 19 16.199 7.768 0.679 1.00 0.00 C ATOM 225 CG TRP A 19 17.057 7.142 -0.379 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.337 6.688 -0.233 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.698 6.903 -1.744 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.795 6.182 -1.425 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.808 6.301 -2.367 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.546 7.137 -2.499 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.798 5.933 -3.710 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.538 6.771 -3.832 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.657 6.174 -4.426 1.00 0.00 C ATOM 0 H TRP A 19 16.663 6.046 2.378 1.00 0.00 H new ATOM 0 HA TRP A 19 14.337 7.426 1.697 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.732 8.666 0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.831 8.084 1.509 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.905 6.722 0.685 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.720 5.782 -1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.678 7.595 -2.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.660 5.474 -4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.653 6.949 -4.426 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.619 5.898 -5.470 1.00 0.00 H new ATOM 244 N ILE A 20 15.032 4.906 -0.262 1.00 0.00 N ATOM 245 CA ILE A 20 14.516 4.079 -1.347 1.00 0.00 C ATOM 246 C ILE A 20 13.120 3.558 -1.024 1.00 0.00 C ATOM 247 O ILE A 20 12.252 3.499 -1.895 1.00 0.00 O ATOM 248 CB ILE A 20 15.444 2.884 -1.634 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.787 3.373 -2.179 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.785 1.926 -2.615 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.830 2.282 -2.284 1.00 0.00 C ATOM 0 H ILE A 20 15.842 4.514 0.219 1.00 0.00 H new ATOM 0 HA ILE A 20 14.469 4.713 -2.233 1.00 0.00 H new ATOM 0 HB ILE A 20 15.625 2.350 -0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.632 3.812 -3.164 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.165 4.165 -1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.453 1.087 -2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.851 1.557 -2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.578 2.447 -3.550 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.756 2.701 -2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.014 1.858 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.472 1.500 -2.954 1.00 0.00 H new ATOM 263 N MET A 21 12.909 3.184 0.234 1.00 0.00 N ATOM 264 CA MET A 21 11.617 2.671 0.672 1.00 0.00 C ATOM 265 C MET A 21 10.477 3.505 0.095 1.00 0.00 C ATOM 266 O MET A 21 9.452 2.967 -0.324 1.00 0.00 O ATOM 267 CB MET A 21 11.538 2.666 2.200 1.00 0.00 C ATOM 268 CG MET A 21 10.149 2.357 2.736 1.00 0.00 C ATOM 269 SD MET A 21 9.843 0.587 2.892 1.00 0.00 S ATOM 270 CE MET A 21 9.714 0.112 1.170 1.00 0.00 C ATOM 0 H MET A 21 13.616 3.227 0.968 1.00 0.00 H new ATOM 0 HA MET A 21 11.517 1.649 0.307 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.241 1.930 2.590 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.855 3.639 2.575 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.026 2.830 3.710 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.402 2.794 2.073 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.236 -0.865 1.097 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.117 0.849 0.633 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.710 0.062 0.731 1.00 0.00 H new ATOM 280 N SER A 22 10.663 4.821 0.077 1.00 0.00 N ATOM 281 CA SER A 22 9.648 5.729 -0.445 1.00 0.00 C ATOM 282 C SER A 22 9.321 5.401 -1.899 1.00 0.00 C ATOM 283 O SER A 22 8.154 5.297 -2.276 1.00 0.00 O ATOM 284 CB SER A 22 10.124 7.178 -0.332 1.00 0.00 C ATOM 285 OG SER A 22 9.033 8.081 -0.409 1.00 0.00 O ATOM 0 H SER A 22 11.507 5.282 0.418 1.00 0.00 H new ATOM 0 HA SER A 22 8.743 5.604 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.651 7.319 0.612 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.836 7.394 -1.129 1.00 0.00 H new ATOM 0 HG SER A 22 9.363 9.000 -0.333 1.00 0.00 H new ATOM 291 N ARG A 23 10.361 5.238 -2.710 1.00 0.00 N ATOM 292 CA ARG A 23 10.186 4.923 -4.123 1.00 0.00 C ATOM 293 C ARG A 23 9.037 3.938 -4.322 1.00 0.00 C ATOM 294 O ARG A 23 8.096 4.210 -5.068 1.00 0.00 O ATOM 295 CB ARG A 23 11.477 4.340 -4.701 1.00 0.00 C ATOM 296 CG ARG A 23 12.595 5.360 -4.845 1.00 0.00 C ATOM 297 CD ARG A 23 13.531 5.004 -5.989 1.00 0.00 C ATOM 298 NE ARG A 23 12.892 5.176 -7.292 1.00 0.00 N ATOM 299 CZ ARG A 23 13.489 4.896 -8.445 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.731 4.432 -8.457 1.00 0.00 N ATOM 301 NH2 ARG A 23 12.842 5.079 -9.589 1.00 0.00 N ATOM 0 H ARG A 23 11.333 5.319 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 23 9.945 5.847 -4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.818 3.528 -4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.264 3.906 -5.678 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.168 6.348 -5.017 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.160 5.415 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.422 5.630 -5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.860 3.971 -5.880 1.00 0.00 H new ATOM 0 HE ARG A 23 11.936 5.530 -7.317 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.231 4.289 -7.579 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.187 4.218 -9.344 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.886 5.435 -9.583 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.301 4.864 -10.474 1.00 0.00 H new ATOM 315 N LEU A 24 9.122 2.795 -3.651 1.00 0.00 N ATOM 316 CA LEU A 24 8.090 1.769 -3.754 1.00 0.00 C ATOM 317 C LEU A 24 6.739 2.308 -3.295 1.00 0.00 C ATOM 318 O LEU A 24 5.697 1.953 -3.848 1.00 0.00 O ATOM 319 CB LEU A 24 8.474 0.546 -2.920 1.00 0.00 C ATOM 320 CG LEU A 24 9.833 -0.080 -3.234 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.160 -1.177 -2.232 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.854 -0.628 -4.653 1.00 0.00 C ATOM 0 H LEU A 24 9.895 2.555 -3.030 1.00 0.00 H new ATOM 0 HA LEU A 24 8.007 1.476 -4.801 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.462 0.830 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.706 -0.216 -3.054 1.00 0.00 H new ATOM 0 HG LEU A 24 10.595 0.695 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.131 -1.611 -2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.189 -0.755 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.395 -1.952 -2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.829 -1.070 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.081 -1.389 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.667 0.182 -5.358 1.00 0.00 H new ATOM 334 N ILE A 25 6.764 3.168 -2.282 1.00 0.00 N ATOM 335 CA ILE A 25 5.541 3.758 -1.751 1.00 0.00 C ATOM 336 C ILE A 25 4.870 4.655 -2.786 1.00 0.00 C ATOM 337 O ILE A 25 3.692 4.483 -3.102 1.00 0.00 O ATOM 338 CB ILE A 25 5.820 4.581 -0.479 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.598 3.742 0.537 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.515 5.079 0.125 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.715 2.875 1.407 1.00 0.00 C ATOM 0 H ILE A 25 7.617 3.472 -1.813 1.00 0.00 H new ATOM 0 HA ILE A 25 4.874 2.933 -1.501 1.00 0.00 H new ATOM 0 HB ILE A 25 6.427 5.445 -0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.306 3.107 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.182 4.407 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.728 5.659 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.996 5.708 -0.598 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.885 4.228 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.334 2.308 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.024 3.505 1.966 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.150 2.185 0.779 1.00 0.00 H new ATOM 353 N LYS A 26 5.626 5.612 -3.312 1.00 0.00 N ATOM 354 CA LYS A 26 5.107 6.535 -4.314 1.00 0.00 C ATOM 355 C LYS A 26 4.160 5.820 -5.273 1.00 0.00 C ATOM 356 O LYS A 26 3.009 6.223 -5.438 1.00 0.00 O ATOM 357 CB LYS A 26 6.257 7.172 -5.096 1.00 0.00 C ATOM 358 CG LYS A 26 5.867 8.448 -5.821 1.00 0.00 C ATOM 359 CD LYS A 26 7.089 9.206 -6.313 1.00 0.00 C ATOM 360 CE LYS A 26 6.750 10.649 -6.653 1.00 0.00 C ATOM 361 NZ LYS A 26 7.963 11.432 -7.018 1.00 0.00 N ATOM 0 H LYS A 26 6.602 5.769 -3.061 1.00 0.00 H new ATOM 0 HA LYS A 26 4.551 7.317 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.075 7.390 -4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.634 6.452 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.224 8.205 -6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.288 9.085 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.865 9.184 -5.548 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.496 8.710 -7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.041 10.670 -7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.258 11.117 -5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.690 12.410 -7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.629 11.433 -6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.418 11.000 -7.847 1.00 0.00 H new ATOM 375 N GLN A 27 4.652 4.757 -5.901 1.00 0.00 N ATOM 376 CA GLN A 27 3.849 3.986 -6.842 1.00 0.00 C ATOM 377 C GLN A 27 2.455 3.725 -6.282 1.00 0.00 C ATOM 378 O GLN A 27 1.458 3.824 -6.999 1.00 0.00 O ATOM 379 CB GLN A 27 4.538 2.660 -7.167 1.00 0.00 C ATOM 380 CG GLN A 27 5.814 2.819 -7.978 1.00 0.00 C ATOM 381 CD GLN A 27 5.544 3.041 -9.453 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.661 4.159 -9.956 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.179 1.975 -10.155 1.00 0.00 N ATOM 0 H GLN A 27 5.603 4.410 -5.775 1.00 0.00 H new ATOM 0 HA GLN A 27 3.749 4.569 -7.758 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.771 2.144 -6.236 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.844 2.025 -7.718 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.386 3.660 -7.587 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.431 1.929 -7.855 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.095 1.067 -9.697 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.983 2.064 -11.152 1.00 0.00 H new ATOM 392 N LEU A 28 2.392 3.391 -4.998 1.00 0.00 N ATOM 393 CA LEU A 28 1.119 3.115 -4.341 1.00 0.00 C ATOM 394 C LEU A 28 0.368 4.409 -4.043 1.00 0.00 C ATOM 395 O LEU A 28 -0.829 4.522 -4.313 1.00 0.00 O ATOM 396 CB LEU A 28 1.350 2.337 -3.044 1.00 0.00 C ATOM 397 CG LEU A 28 1.361 0.813 -3.170 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.476 0.362 -4.100 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.513 0.167 -1.800 1.00 0.00 C ATOM 0 H LEU A 28 3.207 3.305 -4.391 1.00 0.00 H new ATOM 0 HA LEU A 28 0.513 2.512 -5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.302 2.654 -2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.574 2.617 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 28 0.410 0.496 -3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.468 -0.725 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.324 0.797 -5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.436 0.690 -3.703 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.519 -0.918 -1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.449 0.492 -1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.680 0.464 -1.163 1.00 0.00 H new ATOM 411 N THR A 29 1.079 5.386 -3.488 1.00 0.00 N ATOM 412 CA THR A 29 0.480 6.672 -3.155 1.00 0.00 C ATOM 413 C THR A 29 -0.222 7.281 -4.363 1.00 0.00 C ATOM 414 O THR A 29 -1.179 8.043 -4.218 1.00 0.00 O ATOM 415 CB THR A 29 1.537 7.665 -2.635 1.00 0.00 C ATOM 416 OG1 THR A 29 2.355 8.122 -3.718 1.00 0.00 O ATOM 417 CG2 THR A 29 2.410 7.019 -1.570 1.00 0.00 C ATOM 0 H THR A 29 2.070 5.311 -3.260 1.00 0.00 H new ATOM 0 HA THR A 29 -0.252 6.486 -2.369 1.00 0.00 H new ATOM 0 HB THR A 29 1.018 8.514 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.415 7.422 -4.401 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.148 7.740 -1.218 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.788 6.700 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.920 6.154 -1.993 1.00 0.00 H new ATOM 425 N ASP A 30 0.258 6.941 -5.554 1.00 0.00 N ATOM 426 CA ASP A 30 -0.326 7.453 -6.788 1.00 0.00 C ATOM 427 C ASP A 30 -1.525 6.610 -7.213 1.00 0.00 C ATOM 428 O ASP A 30 -2.392 7.076 -7.952 1.00 0.00 O ATOM 429 CB ASP A 30 0.721 7.471 -7.903 1.00 0.00 C ATOM 430 CG ASP A 30 0.291 8.315 -9.087 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.930 8.488 -9.279 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.176 8.801 -9.823 1.00 0.00 O ATOM 0 H ASP A 30 1.050 6.313 -5.691 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.668 8.472 -6.604 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.661 7.856 -7.508 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.909 6.451 -8.237 1.00 0.00 H new ATOM 437 N MET A 31 -1.566 5.369 -6.741 1.00 0.00 N ATOM 438 CA MET A 31 -2.658 4.461 -7.073 1.00 0.00 C ATOM 439 C MET A 31 -3.928 4.841 -6.317 1.00 0.00 C ATOM 440 O MET A 31 -4.899 5.307 -6.911 1.00 0.00 O ATOM 441 CB MET A 31 -2.269 3.019 -6.746 1.00 0.00 C ATOM 442 CG MET A 31 -1.352 2.388 -7.782 1.00 0.00 C ATOM 443 SD MET A 31 -1.515 0.593 -7.852 1.00 0.00 S ATOM 444 CE MET A 31 -0.821 0.128 -6.268 1.00 0.00 C ATOM 0 H MET A 31 -0.856 4.969 -6.128 1.00 0.00 H new ATOM 0 HA MET A 31 -2.853 4.543 -8.142 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.776 2.996 -5.774 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.174 2.418 -6.659 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.575 2.808 -8.763 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.318 2.646 -7.552 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.399 -0.693 -5.844 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.213 -0.188 -6.403 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.854 0.982 -5.591 1.00 0.00 H new ATOM 454 N GLY A 32 -3.913 4.637 -5.003 1.00 0.00 N ATOM 455 CA GLY A 32 -5.069 4.963 -4.188 1.00 0.00 C ATOM 456 C GLY A 32 -4.927 4.476 -2.760 1.00 0.00 C ATOM 457 O GLY A 32 -5.909 4.076 -2.133 1.00 0.00 O ATOM 0 H GLY A 32 -3.121 4.252 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.216 6.043 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.960 4.520 -4.633 1.00 0.00 H new ATOM 461 N PHE A 33 -3.703 4.507 -2.244 1.00 0.00 N ATOM 462 CA PHE A 33 -3.436 4.062 -0.882 1.00 0.00 C ATOM 463 C PHE A 33 -2.423 4.977 -0.199 1.00 0.00 C ATOM 464 O PHE A 33 -1.479 5.469 -0.817 1.00 0.00 O ATOM 465 CB PHE A 33 -2.919 2.622 -0.884 1.00 0.00 C ATOM 466 CG PHE A 33 -3.563 1.756 -1.929 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.847 1.268 -1.747 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.884 1.430 -3.092 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.441 0.469 -2.706 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.474 0.633 -4.055 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.754 0.153 -3.862 1.00 0.00 C ATOM 0 H PHE A 33 -2.880 4.836 -2.749 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.371 4.104 -0.324 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.841 2.632 -1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.091 2.181 0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.390 1.515 -0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.882 1.803 -3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.441 0.092 -2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.934 0.386 -4.957 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.218 -0.469 -4.614 1.00 0.00 H new ATOM 481 N PRO A 34 -2.624 5.212 1.106 1.00 0.00 N ATOM 482 CA PRO A 34 -1.740 6.069 1.901 1.00 0.00 C ATOM 483 C PRO A 34 -0.369 5.438 2.125 1.00 0.00 C ATOM 484 O PRO A 34 -0.169 4.254 1.854 1.00 0.00 O ATOM 485 CB PRO A 34 -2.485 6.212 3.230 1.00 0.00 C ATOM 486 CG PRO A 34 -3.339 4.994 3.319 1.00 0.00 C ATOM 487 CD PRO A 34 -3.729 4.658 1.906 1.00 0.00 C ATOM 0 HA PRO A 34 -1.539 7.019 1.405 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.791 6.271 4.068 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.087 7.120 3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.796 4.169 3.781 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.220 5.179 3.934 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.829 3.582 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.685 5.106 1.636 1.00 0.00 H new ATOM 495 N ARG A 35 0.571 6.237 2.620 1.00 0.00 N ATOM 496 CA ARG A 35 1.923 5.756 2.879 1.00 0.00 C ATOM 497 C ARG A 35 1.969 4.925 4.158 1.00 0.00 C ATOM 498 O ARG A 35 2.754 3.985 4.270 1.00 0.00 O ATOM 499 CB ARG A 35 2.893 6.934 2.988 1.00 0.00 C ATOM 500 CG ARG A 35 2.555 7.900 4.112 1.00 0.00 C ATOM 501 CD ARG A 35 3.130 9.283 3.850 1.00 0.00 C ATOM 502 NE ARG A 35 3.442 9.990 5.089 1.00 0.00 N ATOM 503 CZ ARG A 35 4.093 11.147 5.131 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.499 11.724 4.009 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.339 11.729 6.298 1.00 0.00 N ATOM 0 H ARG A 35 0.421 7.220 2.850 1.00 0.00 H new ATOM 0 HA ARG A 35 2.223 5.123 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.902 6.550 3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.899 7.477 2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.473 7.969 4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.946 7.515 5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.034 9.192 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.417 9.868 3.269 1.00 0.00 H new ATOM 0 HE ARG A 35 3.144 9.572 5.971 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.312 11.280 3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.999 12.613 4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.028 11.288 7.164 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.839 12.617 6.329 1.00 0.00 H new ATOM 519 N GLU A 36 1.122 5.281 5.120 1.00 0.00 N ATOM 520 CA GLU A 36 1.068 4.568 6.391 1.00 0.00 C ATOM 521 C GLU A 36 1.205 3.063 6.177 1.00 0.00 C ATOM 522 O GLU A 36 2.171 2.435 6.609 1.00 0.00 O ATOM 523 CB GLU A 36 -0.244 4.874 7.117 1.00 0.00 C ATOM 524 CG GLU A 36 -0.127 5.990 8.141 1.00 0.00 C ATOM 525 CD GLU A 36 -1.333 6.072 9.056 1.00 0.00 C ATOM 526 OE1 GLU A 36 -2.382 6.585 8.612 1.00 0.00 O ATOM 527 OE2 GLU A 36 -1.229 5.621 10.216 1.00 0.00 O ATOM 0 H GLU A 36 0.465 6.058 5.043 1.00 0.00 H new ATOM 0 HA GLU A 36 1.902 4.907 7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.002 5.145 6.382 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.593 3.970 7.616 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.770 5.835 8.741 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.003 6.941 7.623 1.00 0.00 H new ATOM 534 N PRO A 37 0.214 2.471 5.495 1.00 0.00 N ATOM 535 CA PRO A 37 0.200 1.033 5.208 1.00 0.00 C ATOM 536 C PRO A 37 1.269 0.634 4.196 1.00 0.00 C ATOM 537 O PRO A 37 2.044 -0.293 4.431 1.00 0.00 O ATOM 538 CB PRO A 37 -1.198 0.800 4.630 1.00 0.00 C ATOM 539 CG PRO A 37 -1.598 2.119 4.064 1.00 0.00 C ATOM 540 CD PRO A 37 -0.969 3.158 4.950 1.00 0.00 C ATOM 0 HA PRO A 37 0.413 0.438 6.096 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.185 0.027 3.862 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.895 0.472 5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.253 2.223 3.035 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.683 2.224 4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.692 4.050 4.389 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.648 3.477 5.741 1.00 0.00 H new ATOM 548 N ALA A 38 1.304 1.339 3.070 1.00 0.00 N ATOM 549 CA ALA A 38 2.279 1.059 2.023 1.00 0.00 C ATOM 550 C ALA A 38 3.678 0.895 2.606 1.00 0.00 C ATOM 551 O ALA A 38 4.549 0.281 1.991 1.00 0.00 O ATOM 552 CB ALA A 38 2.266 2.166 0.980 1.00 0.00 C ATOM 0 H ALA A 38 0.668 2.108 2.859 1.00 0.00 H new ATOM 0 HA ALA A 38 2.001 0.120 1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.999 1.944 0.204 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.274 2.233 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.516 3.115 1.454 1.00 0.00 H new ATOM 558 N GLU A 39 3.887 1.450 3.796 1.00 0.00 N ATOM 559 CA GLU A 39 5.182 1.366 4.461 1.00 0.00 C ATOM 560 C GLU A 39 5.263 0.122 5.341 1.00 0.00 C ATOM 561 O GLU A 39 6.209 -0.660 5.242 1.00 0.00 O ATOM 562 CB GLU A 39 5.429 2.618 5.305 1.00 0.00 C ATOM 563 CG GLU A 39 6.688 2.542 6.153 1.00 0.00 C ATOM 564 CD GLU A 39 6.486 1.741 7.426 1.00 0.00 C ATOM 565 OE1 GLU A 39 5.501 2.011 8.145 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.312 0.846 7.701 1.00 0.00 O ATOM 0 H GLU A 39 3.177 1.962 4.319 1.00 0.00 H new ATOM 0 HA GLU A 39 5.952 1.297 3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.497 3.483 4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.571 2.781 5.957 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.489 2.091 5.568 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.010 3.551 6.410 1.00 0.00 H new ATOM 573 N GLU A 40 4.264 -0.054 6.200 1.00 0.00 N ATOM 574 CA GLU A 40 4.223 -1.202 7.098 1.00 0.00 C ATOM 575 C GLU A 40 4.186 -2.508 6.310 1.00 0.00 C ATOM 576 O GLU A 40 4.942 -3.437 6.592 1.00 0.00 O ATOM 577 CB GLU A 40 3.005 -1.114 8.019 1.00 0.00 C ATOM 578 CG GLU A 40 1.757 -1.761 7.441 1.00 0.00 C ATOM 579 CD GLU A 40 0.564 -1.661 8.371 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.232 -0.533 8.792 1.00 0.00 O ATOM 581 OE2 GLU A 40 -0.039 -2.711 8.678 1.00 0.00 O ATOM 0 H GLU A 40 3.473 0.583 6.293 1.00 0.00 H new ATOM 0 HA GLU A 40 5.129 -1.189 7.704 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.244 -1.590 8.970 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.795 -0.066 8.231 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.513 -1.286 6.491 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.961 -2.811 7.230 1.00 0.00 H new ATOM 588 N ALA A 41 3.300 -2.571 5.322 1.00 0.00 N ATOM 589 CA ALA A 41 3.164 -3.761 4.492 1.00 0.00 C ATOM 590 C ALA A 41 4.490 -4.125 3.833 1.00 0.00 C ATOM 591 O ALA A 41 5.045 -5.197 4.081 1.00 0.00 O ATOM 592 CB ALA A 41 2.088 -3.549 3.437 1.00 0.00 C ATOM 0 H ALA A 41 2.665 -1.811 5.077 1.00 0.00 H new ATOM 0 HA ALA A 41 2.868 -4.590 5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.997 -4.446 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.135 -3.345 3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.360 -2.704 2.805 1.00 0.00 H new ATOM 598 N LEU A 42 4.993 -3.228 2.992 1.00 0.00 N ATOM 599 CA LEU A 42 6.255 -3.456 2.297 1.00 0.00 C ATOM 600 C LEU A 42 7.263 -4.148 3.208 1.00 0.00 C ATOM 601 O LEU A 42 7.872 -5.150 2.832 1.00 0.00 O ATOM 602 CB LEU A 42 6.830 -2.129 1.796 1.00 0.00 C ATOM 603 CG LEU A 42 6.196 -1.559 0.527 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.653 -0.126 0.300 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.536 -2.426 -0.676 1.00 0.00 C ATOM 0 H LEU A 42 4.547 -2.337 2.775 1.00 0.00 H new ATOM 0 HA LEU A 42 6.059 -4.106 1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.731 -1.390 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.897 -2.263 1.616 1.00 0.00 H new ATOM 0 HG LEU A 42 5.113 -1.558 0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.192 0.264 -0.608 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.358 0.489 1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.738 -0.102 0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.076 -2.005 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.618 -2.460 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.158 -3.436 -0.515 1.00 0.00 H new ATOM 617 N LYS A 43 7.432 -3.610 4.411 1.00 0.00 N ATOM 618 CA LYS A 43 8.363 -4.177 5.380 1.00 0.00 C ATOM 619 C LYS A 43 8.151 -5.681 5.522 1.00 0.00 C ATOM 620 O LYS A 43 9.111 -6.447 5.610 1.00 0.00 O ATOM 621 CB LYS A 43 8.193 -3.497 6.740 1.00 0.00 C ATOM 622 CG LYS A 43 8.736 -2.079 6.783 1.00 0.00 C ATOM 623 CD LYS A 43 10.215 -2.058 7.131 1.00 0.00 C ATOM 624 CE LYS A 43 10.707 -0.642 7.388 1.00 0.00 C ATOM 625 NZ LYS A 43 10.497 -0.231 8.804 1.00 0.00 N ATOM 0 H LYS A 43 6.936 -2.781 4.739 1.00 0.00 H new ATOM 0 HA LYS A 43 9.376 -4.003 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.134 -3.480 6.998 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.697 -4.093 7.501 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.582 -1.600 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.180 -1.498 7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.391 -2.671 8.015 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.788 -2.501 6.316 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.767 -0.576 7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.184 0.050 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.845 0.740 8.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.483 -0.270 9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.017 -0.876 9.433 1.00 0.00 H new ATOM 639 N SER A 44 6.889 -6.097 5.541 1.00 0.00 N ATOM 640 CA SER A 44 6.552 -7.509 5.675 1.00 0.00 C ATOM 641 C SER A 44 6.500 -8.187 4.309 1.00 0.00 C ATOM 642 O SER A 44 6.473 -9.413 4.213 1.00 0.00 O ATOM 643 CB SER A 44 5.207 -7.669 6.387 1.00 0.00 C ATOM 644 OG SER A 44 5.335 -7.432 7.778 1.00 0.00 O ATOM 0 H SER A 44 6.083 -5.476 5.465 1.00 0.00 H new ATOM 0 HA SER A 44 7.330 -7.988 6.270 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.482 -6.975 5.962 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.821 -8.675 6.220 1.00 0.00 H new ATOM 0 HG SER A 44 4.462 -7.539 8.210 1.00 0.00 H new ATOM 650 N ASN A 45 6.488 -7.378 3.254 1.00 0.00 N ATOM 651 CA ASN A 45 6.439 -7.898 1.892 1.00 0.00 C ATOM 652 C ASN A 45 7.823 -7.872 1.250 1.00 0.00 C ATOM 653 O ASN A 45 7.954 -7.684 0.041 1.00 0.00 O ATOM 654 CB ASN A 45 5.457 -7.084 1.048 1.00 0.00 C ATOM 655 CG ASN A 45 4.011 -7.431 1.347 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.440 -8.336 0.740 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.413 -6.710 2.288 1.00 0.00 N ATOM 0 H ASN A 45 6.512 -6.360 3.316 1.00 0.00 H new ATOM 0 HA ASN A 45 6.098 -8.932 1.936 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.618 -6.022 1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.659 -7.259 -0.009 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.441 -6.897 2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.926 -5.969 2.766 1.00 0.00 H new ATOM 664 N ASN A 46 8.853 -8.061 2.069 1.00 0.00 N ATOM 665 CA ASN A 46 10.227 -8.059 1.581 1.00 0.00 C ATOM 666 C ASN A 46 10.443 -6.939 0.568 1.00 0.00 C ATOM 667 O ASN A 46 11.186 -7.098 -0.400 1.00 0.00 O ATOM 668 CB ASN A 46 10.567 -9.409 0.945 1.00 0.00 C ATOM 669 CG ASN A 46 10.890 -10.470 1.978 1.00 0.00 C ATOM 670 OD1 ASN A 46 10.389 -10.431 3.102 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.732 -11.426 1.601 1.00 0.00 N ATOM 0 H ASN A 46 8.762 -8.217 3.073 1.00 0.00 H new ATOM 0 HA ASN A 46 10.887 -7.889 2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.727 -9.743 0.336 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.418 -9.288 0.275 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.987 -12.167 2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.123 -11.419 0.659 1.00 0.00 H new ATOM 678 N MET A 47 9.789 -5.805 0.800 1.00 0.00 N ATOM 679 CA MET A 47 9.911 -4.657 -0.091 1.00 0.00 C ATOM 680 C MET A 47 9.445 -5.010 -1.500 1.00 0.00 C ATOM 681 O MET A 47 10.160 -4.782 -2.475 1.00 0.00 O ATOM 682 CB MET A 47 11.360 -4.165 -0.128 1.00 0.00 C ATOM 683 CG MET A 47 11.965 -3.954 1.250 1.00 0.00 C ATOM 684 SD MET A 47 11.710 -2.281 1.872 1.00 0.00 S ATOM 685 CE MET A 47 10.480 -2.576 3.141 1.00 0.00 C ATOM 0 H MET A 47 9.170 -5.657 1.597 1.00 0.00 H new ATOM 0 HA MET A 47 9.274 -3.861 0.294 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.966 -4.887 -0.675 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.403 -3.227 -0.682 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.527 -4.668 1.948 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.034 -4.163 1.209 1.00 0.00 H new ATOM 0 HE1 MET A 47 9.509 -2.222 2.796 1.00 0.00 H new ATOM 0 HE2 MET A 47 10.423 -3.644 3.351 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.759 -2.042 4.049 1.00 0.00 H new ATOM 695 N ASN A 48 8.243 -5.567 -1.598 1.00 0.00 N ATOM 696 CA ASN A 48 7.682 -5.952 -2.888 1.00 0.00 C ATOM 697 C ASN A 48 6.413 -5.162 -3.188 1.00 0.00 C ATOM 698 O ASN A 48 5.722 -4.707 -2.275 1.00 0.00 O ATOM 699 CB ASN A 48 7.380 -7.452 -2.909 1.00 0.00 C ATOM 700 CG ASN A 48 7.151 -7.976 -4.314 1.00 0.00 C ATOM 701 OD1 ASN A 48 6.115 -7.714 -4.925 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.120 -8.722 -4.832 1.00 0.00 N ATOM 0 H ASN A 48 7.638 -5.762 -0.800 1.00 0.00 H new ATOM 0 HA ASN A 48 8.419 -5.726 -3.658 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.209 -7.993 -2.453 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.497 -7.651 -2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.022 -9.103 -5.773 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.962 -8.913 -4.289 1.00 0.00 H new ATOM 709 N LEU A 49 6.111 -5.002 -4.471 1.00 0.00 N ATOM 710 CA LEU A 49 4.923 -4.267 -4.892 1.00 0.00 C ATOM 711 C LEU A 49 3.740 -5.209 -5.087 1.00 0.00 C ATOM 712 O LEU A 49 2.629 -4.930 -4.635 1.00 0.00 O ATOM 713 CB LEU A 49 5.203 -3.506 -6.189 1.00 0.00 C ATOM 714 CG LEU A 49 4.425 -2.204 -6.386 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.877 -1.156 -5.381 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.595 -1.691 -7.808 1.00 0.00 C ATOM 0 H LEU A 49 6.672 -5.371 -5.239 1.00 0.00 H new ATOM 0 HA LEU A 49 4.670 -3.554 -4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.268 -3.279 -6.230 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.985 -4.166 -7.028 1.00 0.00 H new ATOM 0 HG LEU A 49 3.367 -2.406 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.313 -0.236 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.703 -1.523 -4.370 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.940 -0.957 -5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.035 -0.764 -7.930 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.651 -1.505 -8.004 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.221 -2.436 -8.511 1.00 0.00 H new ATOM 728 N ASP A 50 3.985 -6.327 -5.762 1.00 0.00 N ATOM 729 CA ASP A 50 2.941 -7.313 -6.015 1.00 0.00 C ATOM 730 C ASP A 50 2.471 -7.952 -4.712 1.00 0.00 C ATOM 731 O ASP A 50 1.287 -8.240 -4.543 1.00 0.00 O ATOM 732 CB ASP A 50 3.449 -8.392 -6.972 1.00 0.00 C ATOM 733 CG ASP A 50 2.322 -9.100 -7.697 1.00 0.00 C ATOM 734 OD1 ASP A 50 1.247 -9.281 -7.088 1.00 0.00 O ATOM 735 OD2 ASP A 50 2.515 -9.475 -8.873 1.00 0.00 O ATOM 0 H ASP A 50 4.898 -6.573 -6.144 1.00 0.00 H new ATOM 0 HA ASP A 50 2.095 -6.801 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.119 -7.939 -7.703 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.034 -9.123 -6.413 1.00 0.00 H new ATOM 740 N GLN A 51 3.408 -8.173 -3.795 1.00 0.00 N ATOM 741 CA GLN A 51 3.089 -8.780 -2.508 1.00 0.00 C ATOM 742 C GLN A 51 2.492 -7.751 -1.554 1.00 0.00 C ATOM 743 O GLN A 51 1.537 -8.040 -0.834 1.00 0.00 O ATOM 744 CB GLN A 51 4.343 -9.400 -1.889 1.00 0.00 C ATOM 745 CG GLN A 51 5.173 -10.207 -2.874 1.00 0.00 C ATOM 746 CD GLN A 51 4.489 -11.492 -3.299 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.604 -11.484 -4.155 1.00 0.00 O ATOM 748 NE2 GLN A 51 4.896 -12.605 -2.701 1.00 0.00 N ATOM 0 H GLN A 51 4.393 -7.941 -3.919 1.00 0.00 H new ATOM 0 HA GLN A 51 2.350 -9.563 -2.677 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.962 -8.606 -1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.048 -10.045 -1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.376 -9.599 -3.756 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.136 -10.445 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.633 -12.565 -1.997 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.472 -13.500 -2.946 1.00 0.00 H new ATOM 757 N ALA A 52 3.061 -6.551 -1.554 1.00 0.00 N ATOM 758 CA ALA A 52 2.583 -5.479 -0.690 1.00 0.00 C ATOM 759 C ALA A 52 1.182 -5.032 -1.092 1.00 0.00 C ATOM 760 O ALA A 52 0.286 -4.939 -0.254 1.00 0.00 O ATOM 761 CB ALA A 52 3.546 -4.301 -0.728 1.00 0.00 C ATOM 0 H ALA A 52 3.854 -6.296 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 52 2.535 -5.862 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.176 -3.508 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.529 -4.623 -0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.623 -3.927 -1.749 1.00 0.00 H new ATOM 767 N MET A 53 1.001 -4.756 -2.380 1.00 0.00 N ATOM 768 CA MET A 53 -0.292 -4.319 -2.893 1.00 0.00 C ATOM 769 C MET A 53 -1.401 -5.270 -2.453 1.00 0.00 C ATOM 770 O MET A 53 -2.381 -4.853 -1.836 1.00 0.00 O ATOM 771 CB MET A 53 -0.256 -4.231 -4.419 1.00 0.00 C ATOM 772 CG MET A 53 0.373 -2.949 -4.939 1.00 0.00 C ATOM 773 SD MET A 53 0.905 -3.082 -6.657 1.00 0.00 S ATOM 774 CE MET A 53 -0.609 -3.636 -7.438 1.00 0.00 C ATOM 0 H MET A 53 1.733 -4.827 -3.087 1.00 0.00 H new ATOM 0 HA MET A 53 -0.502 -3.330 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.299 -5.083 -4.811 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.273 -4.309 -4.803 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.345 -2.134 -4.847 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.230 -2.691 -4.317 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.508 -3.561 -8.521 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.802 -4.673 -7.162 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.439 -3.012 -7.107 1.00 0.00 H new ATOM 784 N SER A 54 -1.239 -6.550 -2.775 1.00 0.00 N ATOM 785 CA SER A 54 -2.229 -7.559 -2.417 1.00 0.00 C ATOM 786 C SER A 54 -2.485 -7.559 -0.913 1.00 0.00 C ATOM 787 O SER A 54 -3.606 -7.795 -0.463 1.00 0.00 O ATOM 788 CB SER A 54 -1.760 -8.945 -2.865 1.00 0.00 C ATOM 789 OG SER A 54 -2.706 -9.941 -2.517 1.00 0.00 O ATOM 0 H SER A 54 -0.432 -6.912 -3.283 1.00 0.00 H new ATOM 0 HA SER A 54 -3.161 -7.315 -2.927 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.604 -8.948 -3.944 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.800 -9.174 -2.403 1.00 0.00 H new ATOM 0 HG SER A 54 -2.384 -10.817 -2.816 1.00 0.00 H new ATOM 795 N ALA A 55 -1.437 -7.291 -0.140 1.00 0.00 N ATOM 796 CA ALA A 55 -1.548 -7.257 1.313 1.00 0.00 C ATOM 797 C ALA A 55 -2.482 -6.140 1.766 1.00 0.00 C ATOM 798 O ALA A 55 -3.180 -6.271 2.772 1.00 0.00 O ATOM 799 CB ALA A 55 -0.174 -7.088 1.943 1.00 0.00 C ATOM 0 H ALA A 55 -0.502 -7.094 -0.496 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.972 -8.205 1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.272 -7.064 3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.464 -7.923 1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.272 -6.155 1.598 1.00 0.00 H new ATOM 805 N LEU A 56 -2.489 -5.042 1.019 1.00 0.00 N ATOM 806 CA LEU A 56 -3.336 -3.900 1.345 1.00 0.00 C ATOM 807 C LEU A 56 -4.731 -4.070 0.751 1.00 0.00 C ATOM 808 O LEU A 56 -5.735 -3.791 1.407 1.00 0.00 O ATOM 809 CB LEU A 56 -2.704 -2.606 0.829 1.00 0.00 C ATOM 810 CG LEU A 56 -1.230 -2.395 1.175 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.626 -1.308 0.300 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.073 -2.045 2.648 1.00 0.00 C ATOM 0 H LEU A 56 -1.918 -4.918 0.183 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.427 -3.845 2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.809 -2.581 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.273 -1.764 1.224 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.695 -3.325 0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.424 -1.172 0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.705 -1.599 -0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.163 -0.373 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.017 -1.898 2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.622 -1.129 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.467 -2.857 3.259 1.00 0.00 H new ATOM 824 N LEU A 57 -4.786 -4.532 -0.493 1.00 0.00 N ATOM 825 CA LEU A 57 -6.058 -4.742 -1.176 1.00 0.00 C ATOM 826 C LEU A 57 -6.853 -5.862 -0.513 1.00 0.00 C ATOM 827 O LEU A 57 -8.038 -5.704 -0.219 1.00 0.00 O ATOM 828 CB LEU A 57 -5.819 -5.075 -2.650 1.00 0.00 C ATOM 829 CG LEU A 57 -5.672 -3.879 -3.592 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.767 -4.231 -4.763 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.035 -3.421 -4.089 1.00 0.00 C ATOM 0 H LEU A 57 -3.965 -4.768 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.636 -3.820 -1.107 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.917 -5.683 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.647 -5.690 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.215 -3.059 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.674 -3.368 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.782 -4.511 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.196 -5.066 -5.316 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.911 -2.569 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.519 -4.237 -4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.652 -3.128 -3.240 1.00 0.00 H new ATOM 843 N GLU A 58 -6.193 -6.991 -0.278 1.00 0.00 N ATOM 844 CA GLU A 58 -6.839 -8.137 0.352 1.00 0.00 C ATOM 845 C GLU A 58 -7.674 -7.698 1.552 1.00 0.00 C ATOM 846 O GLU A 58 -8.731 -8.265 1.828 1.00 0.00 O ATOM 847 CB GLU A 58 -5.793 -9.162 0.792 1.00 0.00 C ATOM 848 CG GLU A 58 -4.890 -8.670 1.911 1.00 0.00 C ATOM 849 CD GLU A 58 -5.444 -8.982 3.288 1.00 0.00 C ATOM 850 OE1 GLU A 58 -6.608 -9.428 3.371 1.00 0.00 O ATOM 851 OE2 GLU A 58 -4.715 -8.781 4.281 1.00 0.00 O ATOM 0 H GLU A 58 -5.212 -7.137 -0.514 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.501 -8.597 -0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.301 -10.069 1.119 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.179 -9.433 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.906 -9.128 1.807 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.752 -7.593 1.814 1.00 0.00 H new