USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 453 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 72 HIS :FLIP no HE2:sc= -0.305 X(o=-1.3,f=-0.9) USER MOD Set 1.2: A 76 ASN :FLIP amide:sc= -0.59 F(o=-4.3!,f=-0.9) USER MOD Set 2.1: A 17 ASN :FLIP amide:sc= -1.61 F(o=-4.1!,f=-2.4) USER MOD Set 2.2: A 20 THR OG1 : rot -166:sc= -0.838 USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0335 (180deg=-0.596) USER MOD Single : A 25 HIS : no HE2:sc= -3.96! C(o=-4!,f=-6.6!) USER MOD Single : A 28 ASN :FLIP amide:sc= -4.37! C(o=-11!,f=-4.4!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.385 F(o=-2.6!,f=-0.39) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot -110:sc= -1.47 USER MOD Single : A 80 ASN :FLIP amide:sc= -1.44 F(o=-4.4!,f=-1.4) USER MOD Single : A 81 GLN :FLIP amide:sc= -3.86! C(o=-5.4!,f=-3.9!) USER MOD Single : A 86 THR OG1 : rot 140:sc= -0.214 USER MOD Single : A 93 SER OG : rot 129:sc= 0.0102 USER MOD Single : A 94 THR OG1 : rot -22:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 268 N ASN A 17 7.082 9.036 -6.804 1.00 0.00 N ATOM 269 CA ASN A 17 7.410 7.819 -7.600 1.00 0.00 C ATOM 270 C ASN A 17 6.562 6.633 -7.113 1.00 0.00 C ATOM 271 O ASN A 17 7.092 5.701 -6.543 1.00 0.00 O ATOM 272 CB ASN A 17 8.893 7.486 -7.417 1.00 0.00 C ATOM 273 CG ASN A 17 9.280 6.340 -8.353 1.00 0.00 C ATOM 274 OD1 ASN A 17 8.360 5.766 -9.077 1.00 0.00 O flip ATOM 275 ND2 ASN A 17 10.433 5.962 -8.425 1.00 0.00 N flip ATOM 0 HA ASN A 17 7.196 8.006 -8.652 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.502 8.364 -7.630 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.088 7.206 -6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.153 6.411 -7.859 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.680 5.196 -9.052 1.00 0.00 H new ATOM 282 N PRO A 18 5.266 6.693 -7.346 1.00 0.00 N ATOM 283 CA PRO A 18 4.356 5.611 -6.922 1.00 0.00 C ATOM 284 C PRO A 18 4.695 4.318 -7.684 1.00 0.00 C ATOM 285 O PRO A 18 4.401 3.226 -7.239 1.00 0.00 O ATOM 286 CB PRO A 18 2.936 6.124 -7.270 1.00 0.00 C ATOM 287 CG PRO A 18 3.099 7.493 -7.997 1.00 0.00 C ATOM 288 CD PRO A 18 4.609 7.824 -8.038 1.00 0.00 C ATOM 0 HA PRO A 18 4.440 5.375 -5.861 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.416 5.410 -7.909 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.337 6.238 -6.366 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.691 7.441 -9.006 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.550 8.274 -7.471 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.965 7.920 -9.064 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.820 8.769 -7.538 1.00 0.00 H new ATOM 296 N LYS A 19 5.310 4.442 -8.828 1.00 0.00 N ATOM 297 CA LYS A 19 5.675 3.238 -9.629 1.00 0.00 C ATOM 298 C LYS A 19 6.599 2.309 -8.832 1.00 0.00 C ATOM 299 O LYS A 19 6.483 1.102 -8.904 1.00 0.00 O ATOM 300 CB LYS A 19 6.406 3.686 -10.898 1.00 0.00 C ATOM 301 CG LYS A 19 6.692 2.465 -11.779 1.00 0.00 C ATOM 302 CD LYS A 19 7.073 2.924 -13.188 1.00 0.00 C ATOM 303 CE LYS A 19 7.472 1.709 -14.029 1.00 0.00 C ATOM 304 NZ LYS A 19 6.348 0.732 -14.054 1.00 0.00 N ATOM 0 H LYS A 19 5.578 5.333 -9.246 1.00 0.00 H new ATOM 0 HA LYS A 19 4.762 2.698 -9.878 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.800 4.408 -11.444 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.339 4.186 -10.636 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.500 1.874 -11.347 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.814 1.821 -11.821 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.234 3.442 -13.653 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.899 3.634 -13.140 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.719 2.021 -15.044 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.365 1.242 -13.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.481 0.070 -14.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.328 0.203 -13.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.449 1.240 -14.175 1.00 0.00 H new ATOM 318 N THR A 20 7.537 2.849 -8.095 1.00 0.00 N ATOM 319 CA THR A 20 8.472 1.980 -7.336 1.00 0.00 C ATOM 320 C THR A 20 7.733 1.253 -6.206 1.00 0.00 C ATOM 321 O THR A 20 7.957 0.085 -5.963 1.00 0.00 O ATOM 322 CB THR A 20 9.600 2.836 -6.760 1.00 0.00 C ATOM 323 OG1 THR A 20 10.367 3.388 -7.821 1.00 0.00 O ATOM 324 CG2 THR A 20 10.492 1.969 -5.882 1.00 0.00 C ATOM 0 H THR A 20 7.691 3.852 -7.990 1.00 0.00 H new ATOM 0 HA THR A 20 8.889 1.231 -8.009 1.00 0.00 H new ATOM 0 HB THR A 20 9.177 3.644 -6.163 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.207 3.747 -7.465 1.00 0.00 H new ATOM 0 HG21 THR A 20 11.298 2.576 -5.470 1.00 0.00 H new ATOM 0 HG22 THR A 20 9.902 1.548 -5.068 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.916 1.161 -6.479 1.00 0.00 H new ATOM 332 N PHE A 21 6.857 1.927 -5.515 1.00 0.00 N ATOM 333 CA PHE A 21 6.118 1.253 -4.408 1.00 0.00 C ATOM 334 C PHE A 21 5.423 0.007 -4.978 1.00 0.00 C ATOM 335 O PHE A 21 5.328 -1.016 -4.328 1.00 0.00 O ATOM 336 CB PHE A 21 5.089 2.255 -3.806 1.00 0.00 C ATOM 337 CG PHE A 21 3.733 1.604 -3.609 1.00 0.00 C ATOM 338 CD1 PHE A 21 3.454 0.901 -2.431 1.00 0.00 C ATOM 339 CD2 PHE A 21 2.764 1.697 -4.615 1.00 0.00 C ATOM 340 CE1 PHE A 21 2.206 0.293 -2.258 1.00 0.00 C ATOM 341 CE2 PHE A 21 1.516 1.088 -4.445 1.00 0.00 C ATOM 342 CZ PHE A 21 1.236 0.385 -3.264 1.00 0.00 C ATOM 0 H PHE A 21 6.621 2.908 -5.666 1.00 0.00 H new ATOM 0 HA PHE A 21 6.795 0.942 -3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.458 2.627 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.988 3.116 -4.466 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.202 0.828 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.980 2.240 -5.523 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.990 -0.248 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.769 1.159 -5.222 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.273 -0.085 -3.131 1.00 0.00 H new ATOM 352 N PHE A 22 4.935 0.095 -6.181 1.00 0.00 N ATOM 353 CA PHE A 22 4.241 -1.070 -6.795 1.00 0.00 C ATOM 354 C PHE A 22 5.239 -2.210 -7.042 1.00 0.00 C ATOM 355 O PHE A 22 4.912 -3.374 -6.903 1.00 0.00 O ATOM 356 CB PHE A 22 3.609 -0.630 -8.122 1.00 0.00 C ATOM 357 CG PHE A 22 2.633 -1.683 -8.592 1.00 0.00 C ATOM 358 CD1 PHE A 22 3.088 -2.782 -9.331 1.00 0.00 C ATOM 359 CD2 PHE A 22 1.272 -1.561 -8.286 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.183 -3.758 -9.763 1.00 0.00 C ATOM 361 CE2 PHE A 22 0.366 -2.538 -8.719 1.00 0.00 C ATOM 362 CZ PHE A 22 0.821 -3.636 -9.457 1.00 0.00 C ATOM 0 H PHE A 22 4.987 0.927 -6.769 1.00 0.00 H new ATOM 0 HA PHE A 22 3.465 -1.430 -6.119 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.097 0.324 -7.994 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.384 -0.477 -8.873 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.138 -2.876 -9.568 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.921 -0.714 -7.716 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.534 -4.606 -10.333 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.684 -2.444 -8.483 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.123 -4.389 -9.791 1.00 0.00 H new ATOM 372 N ILE A 23 6.461 -1.896 -7.397 1.00 0.00 N ATOM 373 CA ILE A 23 7.455 -2.970 -7.644 1.00 0.00 C ATOM 374 C ILE A 23 7.841 -3.607 -6.309 1.00 0.00 C ATOM 375 O ILE A 23 7.645 -4.786 -6.092 1.00 0.00 O ATOM 376 CB ILE A 23 8.688 -2.358 -8.309 1.00 0.00 C ATOM 377 CG1 ILE A 23 8.299 -1.794 -9.680 1.00 0.00 C ATOM 378 CG2 ILE A 23 9.751 -3.439 -8.485 1.00 0.00 C ATOM 379 CD1 ILE A 23 9.462 -0.983 -10.257 1.00 0.00 C ATOM 0 H ILE A 23 6.806 -0.945 -7.524 1.00 0.00 H new ATOM 0 HA ILE A 23 7.034 -3.734 -8.297 1.00 0.00 H new ATOM 0 HB ILE A 23 9.082 -1.555 -7.686 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.040 -2.607 -10.358 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.415 -1.163 -9.586 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.633 -3.008 -8.959 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.024 -3.843 -7.510 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.356 -4.239 -9.112 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.180 -0.585 -11.232 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.701 -0.160 -9.584 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.335 -1.626 -10.367 1.00 0.00 H new ATOM 391 N LEU A 24 8.395 -2.835 -5.414 1.00 0.00 N ATOM 392 CA LEU A 24 8.798 -3.397 -4.092 1.00 0.00 C ATOM 393 C LEU A 24 7.671 -4.273 -3.502 1.00 0.00 C ATOM 394 O LEU A 24 7.936 -5.289 -2.892 1.00 0.00 O ATOM 395 CB LEU A 24 9.114 -2.238 -3.128 1.00 0.00 C ATOM 396 CG LEU A 24 10.042 -2.725 -1.989 1.00 0.00 C ATOM 397 CD1 LEU A 24 11.511 -2.657 -2.431 1.00 0.00 C ATOM 398 CD2 LEU A 24 9.860 -1.835 -0.751 1.00 0.00 C ATOM 0 H LEU A 24 8.586 -1.841 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 24 9.681 -4.022 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.592 -1.423 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.189 -1.842 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 24 9.780 -3.756 -1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.151 -3.003 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.658 -3.292 -3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.768 -1.628 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.516 -2.183 0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.111 -0.805 -1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.824 -1.885 -0.416 1.00 0.00 H new ATOM 410 N HIS A 25 6.421 -3.902 -3.670 1.00 0.00 N ATOM 411 CA HIS A 25 5.320 -4.740 -3.103 1.00 0.00 C ATOM 412 C HIS A 25 5.117 -5.979 -3.978 1.00 0.00 C ATOM 413 O HIS A 25 4.509 -6.946 -3.563 1.00 0.00 O ATOM 414 CB HIS A 25 4.012 -3.937 -3.049 1.00 0.00 C ATOM 415 CG HIS A 25 2.970 -4.733 -2.312 1.00 0.00 C ATOM 416 ND1 HIS A 25 3.247 -5.964 -1.739 1.00 0.00 N ATOM 417 CD2 HIS A 25 1.646 -4.486 -2.046 1.00 0.00 C ATOM 418 CE1 HIS A 25 2.114 -6.408 -1.164 1.00 0.00 C ATOM 419 NE2 HIS A 25 1.108 -5.545 -1.321 1.00 0.00 N ATOM 0 H HIS A 25 6.121 -3.065 -4.170 1.00 0.00 H new ATOM 0 HA HIS A 25 5.594 -5.042 -2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.178 -2.983 -2.549 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.668 -3.712 -4.059 1.00 0.00 H new ATOM 0 HD1 HIS A 25 4.146 -6.446 -1.751 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.104 -3.604 -2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.029 -7.348 -0.639 1.00 0.00 H new ATOM 427 N ASP A 26 5.636 -5.970 -5.177 1.00 0.00 N ATOM 428 CA ASP A 26 5.479 -7.165 -6.057 1.00 0.00 C ATOM 429 C ASP A 26 6.504 -8.228 -5.639 1.00 0.00 C ATOM 430 O ASP A 26 7.646 -8.201 -6.052 1.00 0.00 O ATOM 431 CB ASP A 26 5.714 -6.765 -7.512 1.00 0.00 C ATOM 432 CG ASP A 26 4.649 -5.756 -7.943 1.00 0.00 C ATOM 433 OD1 ASP A 26 3.569 -5.785 -7.376 1.00 0.00 O ATOM 434 OD2 ASP A 26 4.931 -4.971 -8.834 1.00 0.00 O ATOM 0 H ASP A 26 6.158 -5.193 -5.583 1.00 0.00 H new ATOM 0 HA ASP A 26 4.471 -7.567 -5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.708 -6.331 -7.625 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.676 -7.646 -8.153 1.00 0.00 H new ATOM 439 N ILE A 27 6.106 -9.149 -4.803 1.00 0.00 N ATOM 440 CA ILE A 27 7.043 -10.198 -4.325 1.00 0.00 C ATOM 441 C ILE A 27 7.277 -11.256 -5.411 1.00 0.00 C ATOM 442 O ILE A 27 8.402 -11.571 -5.746 1.00 0.00 O ATOM 443 CB ILE A 27 6.416 -10.845 -3.092 1.00 0.00 C ATOM 444 CG1 ILE A 27 5.981 -9.744 -2.118 1.00 0.00 C ATOM 445 CG2 ILE A 27 7.422 -11.757 -2.401 1.00 0.00 C ATOM 446 CD1 ILE A 27 5.462 -10.375 -0.823 1.00 0.00 C ATOM 0 H ILE A 27 5.160 -9.217 -4.428 1.00 0.00 H new ATOM 0 HA ILE A 27 8.009 -9.755 -4.083 1.00 0.00 H new ATOM 0 HB ILE A 27 5.555 -11.439 -3.400 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.821 -9.084 -1.901 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.203 -9.130 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.960 -12.210 -1.524 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.737 -12.540 -3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.290 -11.174 -2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.154 -9.589 -0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.609 -11.016 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.253 -10.970 -0.366 1.00 0.00 H new ATOM 458 N ASN A 28 6.231 -11.814 -5.960 1.00 0.00 N ATOM 459 CA ASN A 28 6.404 -12.857 -7.017 1.00 0.00 C ATOM 460 C ASN A 28 6.585 -12.194 -8.382 1.00 0.00 C ATOM 461 O ASN A 28 6.811 -12.852 -9.379 1.00 0.00 O ATOM 462 CB ASN A 28 5.174 -13.760 -7.044 1.00 0.00 C ATOM 463 CG ASN A 28 3.910 -12.902 -6.929 1.00 0.00 C ATOM 464 OD1 ASN A 28 3.999 -11.602 -7.045 1.00 0.00 O flip ATOM 465 ND2 ASN A 28 2.829 -13.418 -6.731 1.00 0.00 N flip ATOM 0 H ASN A 28 5.264 -11.594 -5.723 1.00 0.00 H new ATOM 0 HA ASN A 28 7.289 -13.452 -6.792 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.153 -14.336 -7.969 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.217 -14.476 -6.223 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.757 -14.431 -6.640 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.993 -12.838 -6.656 1.00 0.00 H new ATOM 472 N SER A 29 6.514 -10.903 -8.433 1.00 0.00 N ATOM 473 CA SER A 29 6.709 -10.199 -9.732 1.00 0.00 C ATOM 474 C SER A 29 5.702 -10.705 -10.768 1.00 0.00 C ATOM 475 O SER A 29 6.067 -11.093 -11.860 1.00 0.00 O ATOM 476 CB SER A 29 8.132 -10.448 -10.231 1.00 0.00 C ATOM 477 OG SER A 29 9.023 -10.457 -9.124 1.00 0.00 O ATOM 0 H SER A 29 6.329 -10.297 -7.633 1.00 0.00 H new ATOM 0 HA SER A 29 6.551 -9.130 -9.586 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.183 -11.399 -10.761 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.422 -9.672 -10.940 1.00 0.00 H new ATOM 0 HG SER A 29 9.936 -10.618 -9.441 1.00 0.00 H new ATOM 483 N ASP A 30 4.435 -10.687 -10.445 1.00 0.00 N ATOM 484 CA ASP A 30 3.401 -11.150 -11.420 1.00 0.00 C ATOM 485 C ASP A 30 2.840 -9.927 -12.149 1.00 0.00 C ATOM 486 O ASP A 30 1.989 -10.033 -13.009 1.00 0.00 O ATOM 487 CB ASP A 30 2.272 -11.858 -10.667 1.00 0.00 C ATOM 488 CG ASP A 30 2.842 -13.049 -9.894 1.00 0.00 C ATOM 489 OD1 ASP A 30 3.958 -13.443 -10.190 1.00 0.00 O ATOM 490 OD2 ASP A 30 2.152 -13.545 -9.019 1.00 0.00 O ATOM 0 H ASP A 30 4.070 -10.371 -9.546 1.00 0.00 H new ATOM 0 HA ASP A 30 3.843 -11.843 -12.136 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.787 -11.164 -9.981 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.510 -12.197 -11.368 1.00 0.00 H new ATOM 495 N GLY A 31 3.317 -8.765 -11.797 1.00 0.00 N ATOM 496 CA GLY A 31 2.830 -7.513 -12.441 1.00 0.00 C ATOM 497 C GLY A 31 1.454 -7.145 -11.882 1.00 0.00 C ATOM 498 O GLY A 31 0.886 -6.134 -12.245 1.00 0.00 O ATOM 0 H GLY A 31 4.032 -8.628 -11.082 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.535 -6.702 -12.260 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.770 -7.648 -13.521 1.00 0.00 H new ATOM 502 N VAL A 32 0.928 -7.933 -10.974 1.00 0.00 N ATOM 503 CA VAL A 32 -0.399 -7.597 -10.360 1.00 0.00 C ATOM 504 C VAL A 32 -0.370 -8.003 -8.881 1.00 0.00 C ATOM 505 O VAL A 32 0.426 -8.829 -8.480 1.00 0.00 O ATOM 506 CB VAL A 32 -1.544 -8.325 -11.113 1.00 0.00 C ATOM 507 CG1 VAL A 32 -1.157 -8.507 -12.582 1.00 0.00 C ATOM 508 CG2 VAL A 32 -1.834 -9.701 -10.492 1.00 0.00 C ATOM 0 H VAL A 32 1.358 -8.792 -10.632 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.584 -6.526 -10.438 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.443 -7.714 -11.033 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.962 -9.018 -13.110 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.987 -7.531 -13.037 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.246 -9.101 -12.647 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.641 -10.186 -11.042 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.938 -10.319 -10.543 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.129 -9.575 -9.450 1.00 0.00 H new ATOM 518 N LEU A 33 -1.248 -7.458 -8.080 1.00 0.00 N ATOM 519 CA LEU A 33 -1.292 -7.846 -6.620 1.00 0.00 C ATOM 520 C LEU A 33 -2.540 -8.696 -6.391 1.00 0.00 C ATOM 521 O LEU A 33 -3.633 -8.321 -6.773 1.00 0.00 O ATOM 522 CB LEU A 33 -1.339 -6.605 -5.695 1.00 0.00 C ATOM 523 CG LEU A 33 -0.091 -5.727 -5.895 1.00 0.00 C ATOM 524 CD1 LEU A 33 -0.156 -4.546 -4.920 1.00 0.00 C ATOM 525 CD2 LEU A 33 1.184 -6.548 -5.622 1.00 0.00 C ATOM 0 H LEU A 33 -1.938 -6.762 -8.363 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.386 -8.401 -6.378 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.236 -6.023 -5.905 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.402 -6.924 -4.654 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.063 -5.364 -6.923 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.724 -3.916 -5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.054 -3.961 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.184 -4.920 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.061 -5.917 -5.766 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.167 -6.916 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.227 -7.392 -6.310 1.00 0.00 H new ATOM 537 N ASP A 34 -2.384 -9.850 -5.782 1.00 0.00 N ATOM 538 CA ASP A 34 -3.560 -10.749 -5.535 1.00 0.00 C ATOM 539 C ASP A 34 -3.939 -10.726 -4.056 1.00 0.00 C ATOM 540 O ASP A 34 -3.192 -10.272 -3.211 1.00 0.00 O ATOM 541 CB ASP A 34 -3.224 -12.188 -5.963 1.00 0.00 C ATOM 542 CG ASP A 34 -2.172 -12.775 -5.020 1.00 0.00 C ATOM 543 OD1 ASP A 34 -1.588 -12.013 -4.267 1.00 0.00 O ATOM 544 OD2 ASP A 34 -1.967 -13.977 -5.067 1.00 0.00 O ATOM 0 H ASP A 34 -1.491 -10.209 -5.445 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.404 -10.389 -6.124 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.124 -12.802 -5.946 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.852 -12.195 -6.988 1.00 0.00 H new ATOM 549 N GLU A 35 -5.106 -11.211 -3.749 1.00 0.00 N ATOM 550 CA GLU A 35 -5.579 -11.229 -2.333 1.00 0.00 C ATOM 551 C GLU A 35 -4.536 -11.898 -1.432 1.00 0.00 C ATOM 552 O GLU A 35 -4.653 -11.874 -0.227 1.00 0.00 O ATOM 553 CB GLU A 35 -6.889 -12.014 -2.248 1.00 0.00 C ATOM 554 CG GLU A 35 -8.046 -11.154 -2.761 1.00 0.00 C ATOM 555 CD GLU A 35 -9.346 -11.957 -2.696 1.00 0.00 C ATOM 556 OE1 GLU A 35 -9.318 -13.123 -3.057 1.00 0.00 O ATOM 557 OE2 GLU A 35 -10.348 -11.394 -2.288 1.00 0.00 O ATOM 0 H GLU A 35 -5.763 -11.601 -4.424 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.733 -10.203 -2.000 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.814 -12.928 -2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.077 -12.314 -1.217 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.135 -10.249 -2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.852 -10.838 -3.786 1.00 0.00 H new ATOM 564 N GLN A 36 -3.521 -12.488 -1.991 1.00 0.00 N ATOM 565 CA GLN A 36 -2.484 -13.147 -1.144 1.00 0.00 C ATOM 566 C GLN A 36 -1.431 -12.121 -0.727 1.00 0.00 C ATOM 567 O GLN A 36 -1.077 -12.015 0.431 1.00 0.00 O ATOM 568 CB GLN A 36 -1.813 -14.270 -1.938 1.00 0.00 C ATOM 569 CG GLN A 36 -2.876 -15.261 -2.415 1.00 0.00 C ATOM 570 CD GLN A 36 -3.400 -16.073 -1.223 1.00 0.00 C ATOM 571 OE1 GLN A 36 -2.858 -15.918 -0.042 1.00 0.00 O flip ATOM 572 NE2 GLN A 36 -4.317 -16.857 -1.368 1.00 0.00 N flip ATOM 0 H GLN A 36 -3.361 -12.545 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.957 -13.562 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.277 -13.856 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.077 -14.780 -1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -3.697 -14.726 -2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.453 -15.930 -3.165 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.742 -16.980 -2.287 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.662 -17.392 -0.571 1.00 0.00 H new ATOM 581 N GLU A 37 -0.927 -11.365 -1.660 1.00 0.00 N ATOM 582 CA GLU A 37 0.104 -10.346 -1.312 1.00 0.00 C ATOM 583 C GLU A 37 -0.558 -9.207 -0.529 1.00 0.00 C ATOM 584 O GLU A 37 0.061 -8.556 0.288 1.00 0.00 O ATOM 585 CB GLU A 37 0.747 -9.798 -2.594 1.00 0.00 C ATOM 586 CG GLU A 37 1.431 -10.940 -3.348 1.00 0.00 C ATOM 587 CD GLU A 37 2.210 -10.373 -4.535 1.00 0.00 C ATOM 588 OE1 GLU A 37 1.624 -9.627 -5.302 1.00 0.00 O ATOM 589 OE2 GLU A 37 3.381 -10.694 -4.658 1.00 0.00 O ATOM 0 H GLU A 37 -1.182 -11.407 -2.647 1.00 0.00 H new ATOM 0 HA GLU A 37 0.880 -10.804 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.011 -9.334 -3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.474 -9.024 -2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.105 -11.478 -2.681 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.687 -11.657 -3.696 1.00 0.00 H new ATOM 596 N LEU A 38 -1.814 -8.966 -0.782 1.00 0.00 N ATOM 597 CA LEU A 38 -2.535 -7.875 -0.071 1.00 0.00 C ATOM 598 C LEU A 38 -2.913 -8.335 1.346 1.00 0.00 C ATOM 599 O LEU A 38 -2.840 -7.572 2.289 1.00 0.00 O ATOM 600 CB LEU A 38 -3.812 -7.527 -0.872 1.00 0.00 C ATOM 601 CG LEU A 38 -4.480 -6.223 -0.342 1.00 0.00 C ATOM 602 CD1 LEU A 38 -3.936 -4.985 -1.082 1.00 0.00 C ATOM 603 CD2 LEU A 38 -6.000 -6.277 -0.568 1.00 0.00 C ATOM 0 H LEU A 38 -2.377 -9.483 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.896 -6.996 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.560 -7.406 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.520 -8.353 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.253 -6.147 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.418 -4.088 -0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.859 -4.914 -0.929 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.145 -5.077 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -6.456 -5.361 -0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.206 -6.376 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.417 -7.133 -0.037 1.00 0.00 H new ATOM 615 N GLU A 39 -3.316 -9.569 1.511 1.00 0.00 N ATOM 616 CA GLU A 39 -3.691 -10.049 2.875 1.00 0.00 C ATOM 617 C GLU A 39 -2.426 -10.273 3.717 1.00 0.00 C ATOM 618 O GLU A 39 -2.402 -9.987 4.898 1.00 0.00 O ATOM 619 CB GLU A 39 -4.473 -11.368 2.768 1.00 0.00 C ATOM 620 CG GLU A 39 -5.947 -11.086 2.436 1.00 0.00 C ATOM 621 CD GLU A 39 -6.050 -10.103 1.266 1.00 0.00 C ATOM 622 OE1 GLU A 39 -5.654 -8.962 1.439 1.00 0.00 O ATOM 623 OE2 GLU A 39 -6.531 -10.506 0.220 1.00 0.00 O ATOM 0 H GLU A 39 -3.401 -10.261 0.766 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.316 -9.295 3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.033 -11.998 1.995 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.403 -11.918 3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.454 -12.017 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.452 -10.675 3.310 1.00 0.00 H new ATOM 630 N ALA A 40 -1.390 -10.816 3.133 1.00 0.00 N ATOM 631 CA ALA A 40 -0.154 -11.089 3.924 1.00 0.00 C ATOM 632 C ALA A 40 0.575 -9.793 4.302 1.00 0.00 C ATOM 633 O ALA A 40 1.103 -9.668 5.390 1.00 0.00 O ATOM 634 CB ALA A 40 0.802 -11.963 3.124 1.00 0.00 C ATOM 0 H ALA A 40 -1.346 -11.081 2.149 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.464 -11.600 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.699 -12.154 3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.316 -12.909 2.885 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.076 -11.452 2.201 1.00 0.00 H new ATOM 640 N LEU A 41 0.630 -8.835 3.418 1.00 0.00 N ATOM 641 CA LEU A 41 1.352 -7.568 3.745 1.00 0.00 C ATOM 642 C LEU A 41 0.537 -6.736 4.747 1.00 0.00 C ATOM 643 O LEU A 41 1.081 -5.937 5.484 1.00 0.00 O ATOM 644 CB LEU A 41 1.598 -6.764 2.453 1.00 0.00 C ATOM 645 CG LEU A 41 2.212 -5.392 2.777 1.00 0.00 C ATOM 646 CD1 LEU A 41 3.505 -5.569 3.587 1.00 0.00 C ATOM 647 CD2 LEU A 41 2.526 -4.664 1.463 1.00 0.00 C ATOM 0 H LEU A 41 0.210 -8.872 2.489 1.00 0.00 H new ATOM 0 HA LEU A 41 2.312 -7.810 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.265 -7.320 1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.658 -6.630 1.917 1.00 0.00 H new ATOM 0 HG LEU A 41 1.505 -4.809 3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.931 -4.591 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.282 -6.089 4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 41 4.220 -6.152 3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.962 -3.689 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.232 -5.255 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.607 -4.530 0.893 1.00 0.00 H new ATOM 659 N PHE A 42 -0.759 -6.905 4.781 1.00 0.00 N ATOM 660 CA PHE A 42 -1.589 -6.102 5.743 1.00 0.00 C ATOM 661 C PHE A 42 -1.602 -6.800 7.111 1.00 0.00 C ATOM 662 O PHE A 42 -1.363 -6.182 8.132 1.00 0.00 O ATOM 663 CB PHE A 42 -3.035 -5.941 5.198 1.00 0.00 C ATOM 664 CG PHE A 42 -3.249 -4.581 4.530 1.00 0.00 C ATOM 665 CD1 PHE A 42 -2.201 -3.912 3.856 1.00 0.00 C ATOM 666 CD2 PHE A 42 -4.519 -3.986 4.587 1.00 0.00 C ATOM 667 CE1 PHE A 42 -2.434 -2.669 3.262 1.00 0.00 C ATOM 668 CE2 PHE A 42 -4.742 -2.743 3.985 1.00 0.00 C ATOM 669 CZ PHE A 42 -3.700 -2.085 3.325 1.00 0.00 C ATOM 0 H PHE A 42 -1.279 -7.556 4.193 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.155 -5.109 5.855 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -3.242 -6.734 4.479 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.746 -6.059 6.016 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.221 -4.362 3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.327 -4.489 5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.631 -2.158 2.752 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.722 -2.291 4.030 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.875 -1.124 2.864 1.00 0.00 H new ATOM 679 N THR A 43 -1.886 -8.071 7.147 1.00 0.00 N ATOM 680 CA THR A 43 -1.921 -8.786 8.454 1.00 0.00 C ATOM 681 C THR A 43 -0.532 -8.765 9.102 1.00 0.00 C ATOM 682 O THR A 43 -0.403 -8.705 10.308 1.00 0.00 O ATOM 683 CB THR A 43 -2.375 -10.235 8.224 1.00 0.00 C ATOM 684 OG1 THR A 43 -3.761 -10.243 7.911 1.00 0.00 O ATOM 685 CG2 THR A 43 -2.137 -11.073 9.483 1.00 0.00 C ATOM 0 H THR A 43 -2.095 -8.645 6.331 1.00 0.00 H new ATOM 0 HA THR A 43 -2.623 -8.288 9.123 1.00 0.00 H new ATOM 0 HB THR A 43 -1.801 -10.662 7.401 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.057 -11.165 7.761 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.464 -12.098 9.305 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.075 -11.068 9.728 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.703 -10.651 10.313 1.00 0.00 H new ATOM 1057 N ARG A 66 -8.158 -3.909 10.190 1.00 0.00 N ATOM 1058 CA ARG A 66 -8.003 -4.510 8.832 1.00 0.00 C ATOM 1059 C ARG A 66 -9.280 -4.274 8.013 1.00 0.00 C ATOM 1060 O ARG A 66 -9.223 -3.930 6.849 1.00 0.00 O ATOM 1061 CB ARG A 66 -7.738 -6.030 8.960 1.00 0.00 C ATOM 1062 CG ARG A 66 -6.229 -6.311 9.051 1.00 0.00 C ATOM 1063 CD ARG A 66 -5.972 -7.811 8.883 1.00 0.00 C ATOM 1064 NE ARG A 66 -6.477 -8.548 10.074 1.00 0.00 N ATOM 1065 CZ ARG A 66 -6.631 -9.843 10.020 1.00 0.00 C ATOM 1066 NH1 ARG A 66 -6.352 -10.486 8.920 1.00 0.00 N ATOM 1067 NH2 ARG A 66 -7.063 -10.495 11.063 1.00 0.00 N ATOM 0 HA ARG A 66 -7.160 -4.040 8.326 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.240 -6.419 9.846 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.159 -6.552 8.101 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -5.698 -5.753 8.280 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -5.843 -5.972 10.012 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -6.467 -8.175 7.983 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -4.905 -7.994 8.757 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.702 -8.042 10.930 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.014 -9.977 8.103 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.472 -11.498 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.281 -9.993 11.924 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -7.183 -11.507 11.018 1.00 0.00 H new ATOM 1081 N LEU A 67 -10.427 -4.474 8.601 1.00 0.00 N ATOM 1082 CA LEU A 67 -11.693 -4.282 7.839 1.00 0.00 C ATOM 1083 C LEU A 67 -11.766 -2.855 7.290 1.00 0.00 C ATOM 1084 O LEU A 67 -12.177 -2.629 6.169 1.00 0.00 O ATOM 1085 CB LEU A 67 -12.885 -4.530 8.767 1.00 0.00 C ATOM 1086 CG LEU A 67 -12.766 -5.918 9.409 1.00 0.00 C ATOM 1087 CD1 LEU A 67 -13.934 -6.127 10.377 1.00 0.00 C ATOM 1088 CD2 LEU A 67 -12.792 -7.008 8.322 1.00 0.00 C ATOM 0 H LEU A 67 -10.543 -4.761 9.573 1.00 0.00 H new ATOM 0 HA LEU A 67 -11.719 -4.985 7.007 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -12.920 -3.763 9.541 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -13.816 -4.458 8.205 1.00 0.00 H new ATOM 0 HG LEU A 67 -11.823 -5.984 9.951 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -13.854 -7.112 10.836 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -13.905 -5.362 11.153 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -14.875 -6.056 9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -12.707 -7.989 8.789 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -13.730 -6.949 7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -11.958 -6.859 7.637 1.00 0.00 H new ATOM 1100 N ARG A 68 -11.381 -1.887 8.080 1.00 0.00 N ATOM 1101 CA ARG A 68 -11.439 -0.471 7.614 1.00 0.00 C ATOM 1102 C ARG A 68 -10.375 -0.233 6.539 1.00 0.00 C ATOM 1103 O ARG A 68 -10.597 0.486 5.584 1.00 0.00 O ATOM 1104 CB ARG A 68 -11.197 0.468 8.808 1.00 0.00 C ATOM 1105 CG ARG A 68 -11.283 1.952 8.362 1.00 0.00 C ATOM 1106 CD ARG A 68 -9.878 2.543 8.183 1.00 0.00 C ATOM 1107 NE ARG A 68 -9.989 3.954 7.721 1.00 0.00 N ATOM 1108 CZ ARG A 68 -8.955 4.748 7.793 1.00 0.00 C ATOM 1109 NH1 ARG A 68 -7.827 4.305 8.277 1.00 0.00 N ATOM 1110 NH2 ARG A 68 -9.050 5.982 7.383 1.00 0.00 N ATOM 0 H ARG A 68 -11.029 -2.017 9.028 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.422 -0.269 7.188 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.935 0.273 9.586 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -10.217 0.269 9.241 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.836 2.025 7.426 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -11.835 2.529 9.104 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -9.331 2.499 9.125 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -9.314 1.955 7.459 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.873 4.300 7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.754 3.340 8.598 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.018 4.924 8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.932 6.328 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.242 6.602 7.440 1.00 0.00 H new ATOM 1124 N MET A 69 -9.225 -0.833 6.679 1.00 0.00 N ATOM 1125 CA MET A 69 -8.152 -0.639 5.655 1.00 0.00 C ATOM 1126 C MET A 69 -8.410 -1.590 4.480 1.00 0.00 C ATOM 1127 O MET A 69 -8.116 -1.274 3.344 1.00 0.00 O ATOM 1128 CB MET A 69 -6.764 -0.924 6.259 1.00 0.00 C ATOM 1129 CG MET A 69 -6.580 -0.202 7.620 1.00 0.00 C ATOM 1130 SD MET A 69 -5.514 1.256 7.408 1.00 0.00 S ATOM 1131 CE MET A 69 -4.269 0.853 8.662 1.00 0.00 C ATOM 0 H MET A 69 -8.979 -1.448 7.455 1.00 0.00 H new ATOM 0 HA MET A 69 -8.169 0.395 5.312 1.00 0.00 H new ATOM 0 HB2 MET A 69 -6.638 -1.998 6.395 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.989 -0.598 5.565 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.550 0.100 8.015 1.00 0.00 H new ATOM 0 HG3 MET A 69 -6.138 -0.884 8.346 1.00 0.00 H new ATOM 0 HE1 MET A 69 -3.513 1.638 8.689 1.00 0.00 H new ATOM 0 HE2 MET A 69 -4.748 0.776 9.638 1.00 0.00 H new ATOM 0 HE3 MET A 69 -3.797 -0.097 8.413 1.00 0.00 H new ATOM 1141 N ARG A 70 -8.965 -2.739 4.734 1.00 0.00 N ATOM 1142 CA ARG A 70 -9.250 -3.693 3.620 1.00 0.00 C ATOM 1143 C ARG A 70 -10.449 -3.197 2.801 1.00 0.00 C ATOM 1144 O ARG A 70 -10.393 -3.133 1.589 1.00 0.00 O ATOM 1145 CB ARG A 70 -9.563 -5.075 4.195 1.00 0.00 C ATOM 1146 CG ARG A 70 -9.619 -6.099 3.060 1.00 0.00 C ATOM 1147 CD ARG A 70 -10.074 -7.452 3.616 1.00 0.00 C ATOM 1148 NE ARG A 70 -11.505 -7.366 4.017 1.00 0.00 N ATOM 1149 CZ ARG A 70 -12.187 -8.457 4.240 1.00 0.00 C ATOM 1150 NH1 ARG A 70 -11.614 -9.622 4.113 1.00 0.00 N ATOM 1151 NH2 ARG A 70 -13.442 -8.381 4.591 1.00 0.00 N ATOM 0 H ARG A 70 -9.235 -3.063 5.663 1.00 0.00 H new ATOM 0 HA ARG A 70 -8.375 -3.757 2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -8.800 -5.361 4.919 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -10.515 -5.053 4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -10.308 -5.762 2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -8.638 -6.196 2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -9.942 -8.230 2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -9.461 -7.730 4.473 1.00 0.00 H new ATOM 0 HE ARG A 70 -11.953 -6.455 4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -10.633 -9.681 3.839 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -12.147 -10.474 4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -13.889 -7.470 4.691 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -13.975 -9.233 4.765 1.00 0.00 H new ATOM 1165 N GLU A 71 -11.533 -2.855 3.441 1.00 0.00 N ATOM 1166 CA GLU A 71 -12.726 -2.377 2.679 1.00 0.00 C ATOM 1167 C GLU A 71 -12.375 -1.114 1.885 1.00 0.00 C ATOM 1168 O GLU A 71 -12.649 -1.014 0.706 1.00 0.00 O ATOM 1169 CB GLU A 71 -13.862 -2.066 3.656 1.00 0.00 C ATOM 1170 CG GLU A 71 -14.405 -3.371 4.238 1.00 0.00 C ATOM 1171 CD GLU A 71 -15.544 -3.063 5.211 1.00 0.00 C ATOM 1172 OE1 GLU A 71 -16.376 -2.236 4.876 1.00 0.00 O ATOM 1173 OE2 GLU A 71 -15.566 -3.660 6.275 1.00 0.00 O ATOM 0 H GLU A 71 -11.646 -2.885 4.454 1.00 0.00 H new ATOM 0 HA GLU A 71 -13.040 -3.156 1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.501 -1.421 4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -14.658 -1.524 3.145 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -14.762 -4.018 3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -13.610 -3.911 4.752 1.00 0.00 H new ATOM 1180 N HIS A 72 -11.772 -0.149 2.522 1.00 0.00 N ATOM 1181 CA HIS A 72 -11.404 1.111 1.812 1.00 0.00 C ATOM 1182 C HIS A 72 -10.559 0.794 0.570 1.00 0.00 C ATOM 1183 O HIS A 72 -10.683 1.449 -0.447 1.00 0.00 O ATOM 1184 CB HIS A 72 -10.612 2.017 2.763 1.00 0.00 C ATOM 1185 CG HIS A 72 -10.368 3.349 2.111 1.00 0.00 C ATOM 1186 ND1 HIS A 72 -9.317 4.229 2.192 1.00 0.00 N flip ATOM 1187 CD2 HIS A 72 -11.284 3.932 1.250 1.00 0.00 C flip ATOM 1188 CE1 HIS A 72 -9.573 5.340 1.394 1.00 0.00 C flip ATOM 1189 NE2 HIS A 72 -10.770 5.110 0.849 1.00 0.00 N flip ATOM 0 H HIS A 72 -11.516 -0.178 3.509 1.00 0.00 H new ATOM 0 HA HIS A 72 -12.313 1.621 1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.163 2.153 3.694 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.662 1.548 3.020 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.476 4.090 2.752 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -12.236 3.517 0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.940 6.203 1.247 1.00 0.00 H new ATOM 1197 N VAL A 73 -9.702 -0.190 0.627 1.00 0.00 N ATOM 1198 CA VAL A 73 -8.872 -0.504 -0.577 1.00 0.00 C ATOM 1199 C VAL A 73 -9.725 -1.227 -1.625 1.00 0.00 C ATOM 1200 O VAL A 73 -9.806 -0.814 -2.764 1.00 0.00 O ATOM 1201 CB VAL A 73 -7.687 -1.399 -0.185 1.00 0.00 C ATOM 1202 CG1 VAL A 73 -6.967 -1.881 -1.449 1.00 0.00 C ATOM 1203 CG2 VAL A 73 -6.719 -0.604 0.689 1.00 0.00 C ATOM 0 H VAL A 73 -9.540 -0.783 1.441 1.00 0.00 H new ATOM 0 HA VAL A 73 -8.496 0.430 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 73 -8.051 -2.263 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -6.126 -2.516 -1.169 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -7.661 -2.449 -2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -6.601 -1.021 -2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -5.877 -1.237 0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -6.354 0.261 0.134 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -7.234 -0.267 1.589 1.00 0.00 H new ATOM 1213 N MET A 74 -10.350 -2.309 -1.257 1.00 0.00 N ATOM 1214 CA MET A 74 -11.178 -3.060 -2.244 1.00 0.00 C ATOM 1215 C MET A 74 -12.345 -2.192 -2.724 1.00 0.00 C ATOM 1216 O MET A 74 -12.956 -2.475 -3.731 1.00 0.00 O ATOM 1217 CB MET A 74 -11.718 -4.340 -1.589 1.00 0.00 C ATOM 1218 CG MET A 74 -10.635 -5.423 -1.598 1.00 0.00 C ATOM 1219 SD MET A 74 -10.394 -6.014 -3.294 1.00 0.00 S ATOM 1220 CE MET A 74 -10.041 -7.743 -2.895 1.00 0.00 C ATOM 0 H MET A 74 -10.325 -2.707 -0.318 1.00 0.00 H new ATOM 0 HA MET A 74 -10.560 -3.322 -3.102 1.00 0.00 H new ATOM 0 HB2 MET A 74 -12.029 -4.132 -0.565 1.00 0.00 H new ATOM 0 HB3 MET A 74 -12.600 -4.690 -2.125 1.00 0.00 H new ATOM 0 HG2 MET A 74 -9.701 -5.023 -1.204 1.00 0.00 H new ATOM 0 HG3 MET A 74 -10.926 -6.250 -0.950 1.00 0.00 H new ATOM 0 HE1 MET A 74 -9.859 -8.299 -3.815 1.00 0.00 H new ATOM 0 HE2 MET A 74 -9.158 -7.796 -2.258 1.00 0.00 H new ATOM 0 HE3 MET A 74 -10.893 -8.177 -2.372 1.00 0.00 H new ATOM 1230 N LYS A 75 -12.690 -1.164 -1.997 1.00 0.00 N ATOM 1231 CA LYS A 75 -13.848 -0.310 -2.410 1.00 0.00 C ATOM 1232 C LYS A 75 -13.383 0.888 -3.251 1.00 0.00 C ATOM 1233 O LYS A 75 -14.049 1.281 -4.188 1.00 0.00 O ATOM 1234 CB LYS A 75 -14.549 0.202 -1.145 1.00 0.00 C ATOM 1235 CG LYS A 75 -15.689 1.159 -1.516 1.00 0.00 C ATOM 1236 CD LYS A 75 -16.456 1.558 -0.248 1.00 0.00 C ATOM 1237 CE LYS A 75 -17.240 2.837 -0.502 1.00 0.00 C ATOM 1238 NZ LYS A 75 -18.157 3.098 0.644 1.00 0.00 N ATOM 0 H LYS A 75 -12.223 -0.877 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 75 -14.528 -0.907 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -14.943 -0.639 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -13.830 0.713 -0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -15.288 2.046 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -16.363 0.680 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -17.134 0.757 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -15.760 1.705 0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -16.555 3.675 -0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -17.812 2.747 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -18.692 3.972 0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -18.819 2.302 0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -17.601 3.202 1.517 1.00 0.00 H new ATOM 1252 N ASN A 76 -12.276 1.500 -2.903 1.00 0.00 N ATOM 1253 CA ASN A 76 -11.810 2.709 -3.666 1.00 0.00 C ATOM 1254 C ASN A 76 -10.680 2.377 -4.652 1.00 0.00 C ATOM 1255 O ASN A 76 -10.333 3.209 -5.466 1.00 0.00 O ATOM 1256 CB ASN A 76 -11.334 3.779 -2.676 1.00 0.00 C ATOM 1257 CG ASN A 76 -12.533 4.315 -1.890 1.00 0.00 C ATOM 1258 OD1 ASN A 76 -13.419 3.478 -1.416 1.00 0.00 O flip ATOM 1259 ND2 ASN A 76 -12.668 5.508 -1.706 1.00 0.00 N flip ATOM 0 H ASN A 76 -11.675 1.219 -2.128 1.00 0.00 H new ATOM 0 HA ASN A 76 -12.653 3.078 -4.251 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -10.597 3.356 -1.993 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -10.843 4.592 -3.211 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -11.978 6.162 -2.075 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -13.471 5.856 -1.182 1.00 0.00 H new ATOM 1266 N VAL A 77 -10.104 1.190 -4.621 1.00 0.00 N ATOM 1267 CA VAL A 77 -9.007 0.868 -5.605 1.00 0.00 C ATOM 1268 C VAL A 77 -9.504 -0.172 -6.608 1.00 0.00 C ATOM 1269 O VAL A 77 -9.166 -0.116 -7.767 1.00 0.00 O ATOM 1270 CB VAL A 77 -7.765 0.337 -4.885 1.00 0.00 C ATOM 1271 CG1 VAL A 77 -6.726 -0.091 -5.933 1.00 0.00 C ATOM 1272 CG2 VAL A 77 -7.166 1.448 -4.015 1.00 0.00 C ATOM 0 H VAL A 77 -10.340 0.442 -3.969 1.00 0.00 H new ATOM 0 HA VAL A 77 -8.736 1.784 -6.130 1.00 0.00 H new ATOM 0 HB VAL A 77 -8.039 -0.512 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.837 -0.471 -5.430 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -7.147 -0.873 -6.565 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -6.456 0.767 -6.549 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -6.281 1.071 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -6.888 2.293 -4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -7.902 1.771 -3.279 1.00 0.00 H new ATOM 1282 N ASP A 78 -10.325 -1.102 -6.195 1.00 0.00 N ATOM 1283 CA ASP A 78 -10.849 -2.111 -7.167 1.00 0.00 C ATOM 1284 C ASP A 78 -11.375 -1.375 -8.400 1.00 0.00 C ATOM 1285 O ASP A 78 -12.367 -0.675 -8.345 1.00 0.00 O ATOM 1286 CB ASP A 78 -11.982 -2.907 -6.518 1.00 0.00 C ATOM 1287 CG ASP A 78 -13.183 -1.992 -6.264 1.00 0.00 C ATOM 1288 OD1 ASP A 78 -13.008 -0.995 -5.583 1.00 0.00 O ATOM 1289 OD2 ASP A 78 -14.255 -2.303 -6.755 1.00 0.00 O ATOM 0 H ASP A 78 -10.654 -1.208 -5.235 1.00 0.00 H new ATOM 0 HA ASP A 78 -10.054 -2.798 -7.457 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -12.274 -3.734 -7.165 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -11.641 -3.343 -5.579 1.00 0.00 H new ATOM 1294 N THR A 79 -10.692 -1.483 -9.505 1.00 0.00 N ATOM 1295 CA THR A 79 -11.125 -0.748 -10.724 1.00 0.00 C ATOM 1296 C THR A 79 -12.176 -1.557 -11.490 1.00 0.00 C ATOM 1297 O THR A 79 -13.299 -1.120 -11.650 1.00 0.00 O ATOM 1298 CB THR A 79 -9.903 -0.454 -11.638 1.00 0.00 C ATOM 1299 OG1 THR A 79 -10.046 -1.158 -12.864 1.00 0.00 O ATOM 1300 CG2 THR A 79 -8.568 -0.868 -10.960 1.00 0.00 C ATOM 0 H THR A 79 -9.851 -2.050 -9.616 1.00 0.00 H new ATOM 0 HA THR A 79 -11.570 0.199 -10.418 1.00 0.00 H new ATOM 0 HB THR A 79 -9.872 0.620 -11.821 1.00 0.00 H new ATOM 0 HG1 THR A 79 -9.384 -1.879 -12.906 1.00 0.00 H new ATOM 0 HG21 THR A 79 -7.736 -0.647 -11.629 1.00 0.00 H new ATOM 0 HG22 THR A 79 -8.444 -0.312 -10.031 1.00 0.00 H new ATOM 0 HG23 THR A 79 -8.586 -1.936 -10.743 1.00 0.00 H new ATOM 1308 N ASN A 80 -11.827 -2.722 -11.970 1.00 0.00 N ATOM 1309 CA ASN A 80 -12.818 -3.555 -12.740 1.00 0.00 C ATOM 1310 C ASN A 80 -13.317 -4.706 -11.866 1.00 0.00 C ATOM 1311 O ASN A 80 -13.901 -5.657 -12.346 1.00 0.00 O ATOM 1312 CB ASN A 80 -12.171 -4.108 -14.012 1.00 0.00 C ATOM 1313 CG ASN A 80 -13.241 -4.769 -14.884 1.00 0.00 C ATOM 1314 OD1 ASN A 80 -14.492 -4.710 -14.519 1.00 0.00 O flip ATOM 1315 ND2 ASN A 80 -12.934 -5.346 -15.908 1.00 0.00 N flip ATOM 0 H ASN A 80 -10.902 -3.138 -11.866 1.00 0.00 H new ATOM 0 HA ASN A 80 -13.663 -2.927 -13.022 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -11.683 -3.304 -14.563 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -11.398 -4.832 -13.754 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -11.956 -5.392 -16.194 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -13.654 -5.784 -16.482 1.00 0.00 H new ATOM 1322 N GLN A 81 -13.127 -4.604 -10.583 1.00 0.00 N ATOM 1323 CA GLN A 81 -13.620 -5.655 -9.656 1.00 0.00 C ATOM 1324 C GLN A 81 -13.322 -7.053 -10.203 1.00 0.00 C ATOM 1325 O GLN A 81 -14.201 -7.754 -10.661 1.00 0.00 O ATOM 1326 CB GLN A 81 -15.135 -5.492 -9.465 1.00 0.00 C ATOM 1327 CG GLN A 81 -15.422 -4.326 -8.509 1.00 0.00 C ATOM 1328 CD GLN A 81 -15.224 -4.782 -7.060 1.00 0.00 C ATOM 1329 OE1 GLN A 81 -14.591 -5.898 -6.820 1.00 0.00 O flip ATOM 1330 NE2 GLN A 81 -15.651 -4.117 -6.137 1.00 0.00 N flip ATOM 0 H GLN A 81 -12.645 -3.827 -10.132 1.00 0.00 H new ATOM 0 HA GLN A 81 -13.107 -5.544 -8.701 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -15.614 -5.310 -10.427 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -15.561 -6.413 -9.066 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -14.758 -3.490 -8.731 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -16.442 -3.970 -8.652 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -16.146 -3.245 -6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -15.515 -4.431 -5.176 1.00 0.00 H new ATOM 1339 N ASP A 82 -12.089 -7.466 -10.126 1.00 0.00 N ATOM 1340 CA ASP A 82 -11.701 -8.833 -10.604 1.00 0.00 C ATOM 1341 C ASP A 82 -10.844 -9.485 -9.518 1.00 0.00 C ATOM 1342 O ASP A 82 -10.099 -10.413 -9.760 1.00 0.00 O ATOM 1343 CB ASP A 82 -10.890 -8.720 -11.896 1.00 0.00 C ATOM 1344 CG ASP A 82 -10.652 -10.117 -12.471 1.00 0.00 C ATOM 1345 OD1 ASP A 82 -11.409 -11.013 -12.133 1.00 0.00 O ATOM 1346 OD2 ASP A 82 -9.717 -10.269 -13.240 1.00 0.00 O ATOM 0 H ASP A 82 -11.320 -6.912 -9.749 1.00 0.00 H new ATOM 0 HA ASP A 82 -12.591 -9.431 -10.801 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -11.423 -8.103 -12.620 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.937 -8.229 -11.698 1.00 0.00 H new ATOM 1351 N ARG A 83 -10.944 -8.972 -8.324 1.00 0.00 N ATOM 1352 CA ARG A 83 -10.144 -9.497 -7.180 1.00 0.00 C ATOM 1353 C ARG A 83 -8.654 -9.365 -7.504 1.00 0.00 C ATOM 1354 O ARG A 83 -7.800 -9.664 -6.694 1.00 0.00 O ATOM 1355 CB ARG A 83 -10.497 -10.964 -6.906 1.00 0.00 C ATOM 1356 CG ARG A 83 -12.026 -11.116 -6.796 1.00 0.00 C ATOM 1357 CD ARG A 83 -12.395 -12.561 -6.394 1.00 0.00 C ATOM 1358 NE ARG A 83 -13.596 -13.009 -7.168 1.00 0.00 N ATOM 1359 CZ ARG A 83 -14.657 -12.251 -7.270 1.00 0.00 C ATOM 1360 NH1 ARG A 83 -14.753 -11.151 -6.576 1.00 0.00 N ATOM 1361 NH2 ARG A 83 -15.646 -12.622 -8.036 1.00 0.00 N ATOM 0 H ARG A 83 -11.560 -8.194 -8.087 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.375 -8.918 -6.286 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -10.115 -11.596 -7.708 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -10.021 -11.297 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -12.415 -10.415 -6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -12.492 -10.866 -7.749 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.555 -13.228 -6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -12.600 -12.610 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 83 -13.587 -13.921 -7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -13.997 -10.876 -5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -15.584 -10.565 -6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -15.590 -13.500 -8.552 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -16.475 -12.034 -8.119 1.00 0.00 H new ATOM 1375 N LEU A 84 -8.340 -8.909 -8.693 1.00 0.00 N ATOM 1376 CA LEU A 84 -6.919 -8.732 -9.109 1.00 0.00 C ATOM 1377 C LEU A 84 -6.727 -7.274 -9.523 1.00 0.00 C ATOM 1378 O LEU A 84 -7.541 -6.715 -10.231 1.00 0.00 O ATOM 1379 CB LEU A 84 -6.619 -9.624 -10.325 1.00 0.00 C ATOM 1380 CG LEU A 84 -6.984 -11.103 -10.030 1.00 0.00 C ATOM 1381 CD1 LEU A 84 -7.255 -11.835 -11.351 1.00 0.00 C ATOM 1382 CD2 LEU A 84 -5.833 -11.818 -9.287 1.00 0.00 C ATOM 0 H LEU A 84 -9.024 -8.648 -9.403 1.00 0.00 H new ATOM 0 HA LEU A 84 -6.255 -9.000 -8.287 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -7.183 -9.271 -11.188 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -5.563 -9.550 -10.583 1.00 0.00 H new ATOM 0 HG LEU A 84 -7.873 -11.118 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -7.512 -12.874 -11.145 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -8.083 -11.353 -11.871 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -6.363 -11.799 -11.977 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -6.113 -12.853 -9.092 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -4.933 -11.796 -9.902 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -5.639 -11.310 -8.342 1.00 0.00 H new ATOM 1394 N VAL A 85 -5.663 -6.654 -9.085 1.00 0.00 N ATOM 1395 CA VAL A 85 -5.413 -5.220 -9.446 1.00 0.00 C ATOM 1396 C VAL A 85 -4.219 -5.144 -10.399 1.00 0.00 C ATOM 1397 O VAL A 85 -3.167 -5.682 -10.113 1.00 0.00 O ATOM 1398 CB VAL A 85 -5.090 -4.430 -8.173 1.00 0.00 C ATOM 1399 CG1 VAL A 85 -4.664 -3.009 -8.559 1.00 0.00 C ATOM 1400 CG2 VAL A 85 -6.335 -4.371 -7.277 1.00 0.00 C ATOM 0 H VAL A 85 -4.951 -7.078 -8.490 1.00 0.00 H new ATOM 0 HA VAL A 85 -6.297 -4.801 -9.927 1.00 0.00 H new ATOM 0 HB VAL A 85 -4.281 -4.919 -7.631 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -4.433 -2.441 -7.658 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -3.781 -3.054 -9.196 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -5.475 -2.520 -9.098 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -6.105 -3.809 -6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -7.146 -3.879 -7.813 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -6.639 -5.383 -7.009 1.00 0.00 H new ATOM 1410 N THR A 86 -4.361 -4.478 -11.523 1.00 0.00 N ATOM 1411 CA THR A 86 -3.211 -4.372 -12.482 1.00 0.00 C ATOM 1412 C THR A 86 -2.570 -2.991 -12.353 1.00 0.00 C ATOM 1413 O THR A 86 -3.199 -2.044 -11.930 1.00 0.00 O ATOM 1414 CB THR A 86 -3.704 -4.575 -13.911 1.00 0.00 C ATOM 1415 OG1 THR A 86 -4.581 -3.515 -14.267 1.00 0.00 O ATOM 1416 CG2 THR A 86 -4.439 -5.909 -14.014 1.00 0.00 C ATOM 0 H THR A 86 -5.217 -4.006 -11.817 1.00 0.00 H new ATOM 0 HA THR A 86 -2.475 -5.141 -12.247 1.00 0.00 H new ATOM 0 HB THR A 86 -2.852 -4.581 -14.591 1.00 0.00 H new ATOM 0 HG1 THR A 86 -4.408 -3.244 -15.193 1.00 0.00 H new ATOM 0 HG21 THR A 86 -4.791 -6.053 -15.036 1.00 0.00 H new ATOM 0 HG22 THR A 86 -3.761 -6.720 -13.746 1.00 0.00 H new ATOM 0 HG23 THR A 86 -5.291 -5.909 -13.334 1.00 0.00 H new ATOM 1424 N LEU A 87 -1.329 -2.870 -12.729 1.00 0.00 N ATOM 1425 CA LEU A 87 -0.641 -1.549 -12.644 1.00 0.00 C ATOM 1426 C LEU A 87 -1.406 -0.536 -13.492 1.00 0.00 C ATOM 1427 O LEU A 87 -1.534 0.619 -13.144 1.00 0.00 O ATOM 1428 CB LEU A 87 0.785 -1.702 -13.209 1.00 0.00 C ATOM 1429 CG LEU A 87 1.494 -0.319 -13.384 1.00 0.00 C ATOM 1430 CD1 LEU A 87 2.284 0.039 -12.125 1.00 0.00 C ATOM 1431 CD2 LEU A 87 2.453 -0.372 -14.583 1.00 0.00 C ATOM 0 H LEU A 87 -0.757 -3.632 -13.094 1.00 0.00 H new ATOM 0 HA LEU A 87 -0.602 -1.209 -11.609 1.00 0.00 H new ATOM 0 HB2 LEU A 87 1.375 -2.330 -12.541 1.00 0.00 H new ATOM 0 HB3 LEU A 87 0.742 -2.212 -14.171 1.00 0.00 H new ATOM 0 HG LEU A 87 0.731 0.440 -13.556 1.00 0.00 H new ATOM 0 HD11 LEU A 87 2.771 1.004 -12.263 1.00 0.00 H new ATOM 0 HD12 LEU A 87 1.606 0.094 -11.273 1.00 0.00 H new ATOM 0 HD13 LEU A 87 3.039 -0.725 -11.939 1.00 0.00 H new ATOM 0 HD21 LEU A 87 2.944 0.594 -14.699 1.00 0.00 H new ATOM 0 HD22 LEU A 87 3.205 -1.143 -14.414 1.00 0.00 H new ATOM 0 HD23 LEU A 87 1.892 -0.605 -15.488 1.00 0.00 H new ATOM 1443 N GLU A 88 -1.878 -0.961 -14.620 1.00 0.00 N ATOM 1444 CA GLU A 88 -2.593 -0.030 -15.533 1.00 0.00 C ATOM 1445 C GLU A 88 -3.809 0.589 -14.842 1.00 0.00 C ATOM 1446 O GLU A 88 -3.853 1.778 -14.579 1.00 0.00 O ATOM 1447 CB GLU A 88 -3.059 -0.805 -16.767 1.00 0.00 C ATOM 1448 CG GLU A 88 -1.845 -1.403 -17.483 1.00 0.00 C ATOM 1449 CD GLU A 88 -0.992 -0.277 -18.071 1.00 0.00 C ATOM 1450 OE1 GLU A 88 -1.522 0.496 -18.852 1.00 0.00 O ATOM 1451 OE2 GLU A 88 0.177 -0.206 -17.730 1.00 0.00 O ATOM 0 H GLU A 88 -1.801 -1.921 -14.956 1.00 0.00 H new ATOM 0 HA GLU A 88 -1.912 0.771 -15.818 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -3.748 -1.597 -16.473 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -3.603 -0.143 -17.441 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -1.253 -1.995 -16.785 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -2.172 -2.077 -18.275 1.00 0.00 H new ATOM 1458 N GLU A 89 -4.806 -0.198 -14.571 1.00 0.00 N ATOM 1459 CA GLU A 89 -6.032 0.348 -13.930 1.00 0.00 C ATOM 1460 C GLU A 89 -5.706 0.941 -12.550 1.00 0.00 C ATOM 1461 O GLU A 89 -6.352 1.868 -12.103 1.00 0.00 O ATOM 1462 CB GLU A 89 -7.078 -0.767 -13.793 1.00 0.00 C ATOM 1463 CG GLU A 89 -7.175 -1.557 -15.100 1.00 0.00 C ATOM 1464 CD GLU A 89 -7.487 -0.602 -16.254 1.00 0.00 C ATOM 1465 OE1 GLU A 89 -8.365 0.230 -16.088 1.00 0.00 O ATOM 1466 OE2 GLU A 89 -6.843 -0.719 -17.284 1.00 0.00 O ATOM 0 H GLU A 89 -4.827 -1.199 -14.766 1.00 0.00 H new ATOM 0 HA GLU A 89 -6.432 1.145 -14.557 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -6.806 -1.434 -12.975 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -8.049 -0.338 -13.545 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -6.238 -2.081 -15.291 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -7.954 -2.316 -15.021 1.00 0.00 H new ATOM 1473 N PHE A 90 -4.720 0.419 -11.868 1.00 0.00 N ATOM 1474 CA PHE A 90 -4.379 0.965 -10.519 1.00 0.00 C ATOM 1475 C PHE A 90 -3.925 2.425 -10.652 1.00 0.00 C ATOM 1476 O PHE A 90 -4.427 3.305 -9.982 1.00 0.00 O ATOM 1477 CB PHE A 90 -3.262 0.108 -9.908 1.00 0.00 C ATOM 1478 CG PHE A 90 -2.510 0.880 -8.840 1.00 0.00 C ATOM 1479 CD1 PHE A 90 -3.138 1.196 -7.629 1.00 0.00 C ATOM 1480 CD2 PHE A 90 -1.187 1.285 -9.068 1.00 0.00 C ATOM 1481 CE1 PHE A 90 -2.443 1.914 -6.647 1.00 0.00 C ATOM 1482 CE2 PHE A 90 -0.494 2.002 -8.087 1.00 0.00 C ATOM 1483 CZ PHE A 90 -1.122 2.316 -6.877 1.00 0.00 C ATOM 0 H PHE A 90 -4.139 -0.357 -12.184 1.00 0.00 H new ATOM 0 HA PHE A 90 -5.254 0.935 -9.869 1.00 0.00 H new ATOM 0 HB2 PHE A 90 -3.688 -0.797 -9.476 1.00 0.00 H new ATOM 0 HB3 PHE A 90 -2.571 -0.207 -10.690 1.00 0.00 H new ATOM 0 HD1 PHE A 90 -4.157 0.886 -7.452 1.00 0.00 H new ATOM 0 HD2 PHE A 90 -0.702 1.043 -10.002 1.00 0.00 H new ATOM 0 HE1 PHE A 90 -2.926 2.157 -5.712 1.00 0.00 H new ATOM 0 HE2 PHE A 90 0.525 2.313 -8.264 1.00 0.00 H new ATOM 0 HZ PHE A 90 -0.587 2.869 -6.119 1.00 0.00 H new ATOM 1493 N LEU A 91 -2.988 2.686 -11.518 1.00 0.00 N ATOM 1494 CA LEU A 91 -2.511 4.084 -11.704 1.00 0.00 C ATOM 1495 C LEU A 91 -3.713 5.007 -11.911 1.00 0.00 C ATOM 1496 O LEU A 91 -3.796 6.074 -11.338 1.00 0.00 O ATOM 1497 CB LEU A 91 -1.600 4.141 -12.934 1.00 0.00 C ATOM 1498 CG LEU A 91 -0.250 3.462 -12.613 1.00 0.00 C ATOM 1499 CD1 LEU A 91 0.570 3.346 -13.902 1.00 0.00 C ATOM 1500 CD2 LEU A 91 0.543 4.280 -11.563 1.00 0.00 C ATOM 0 H LEU A 91 -2.530 1.990 -12.107 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.957 4.407 -10.823 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.078 3.641 -13.776 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -1.436 5.177 -13.229 1.00 0.00 H new ATOM 0 HG LEU A 91 -0.442 2.472 -12.201 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.525 2.868 -13.684 1.00 0.00 H new ATOM 0 HD12 LEU A 91 0.022 2.747 -14.629 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.748 4.341 -14.311 1.00 0.00 H new ATOM 0 HD21 LEU A 91 1.490 3.782 -11.353 1.00 0.00 H new ATOM 0 HD22 LEU A 91 0.737 5.280 -11.952 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.039 4.354 -10.644 1.00 0.00 H new ATOM 1512 N ALA A 92 -4.646 4.605 -12.734 1.00 0.00 N ATOM 1513 CA ALA A 92 -5.842 5.461 -12.983 1.00 0.00 C ATOM 1514 C ALA A 92 -6.480 5.878 -11.652 1.00 0.00 C ATOM 1515 O ALA A 92 -6.631 7.050 -11.368 1.00 0.00 O ATOM 1516 CB ALA A 92 -6.861 4.674 -13.809 1.00 0.00 C ATOM 0 H ALA A 92 -4.631 3.722 -13.244 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.535 6.355 -13.525 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -7.737 5.295 -13.994 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.414 4.386 -14.760 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -7.159 3.779 -13.262 1.00 0.00 H new ATOM 1522 N SER A 93 -6.866 4.930 -10.842 1.00 0.00 N ATOM 1523 CA SER A 93 -7.506 5.266 -9.537 1.00 0.00 C ATOM 1524 C SER A 93 -6.714 6.360 -8.817 1.00 0.00 C ATOM 1525 O SER A 93 -7.278 7.199 -8.142 1.00 0.00 O ATOM 1526 CB SER A 93 -7.546 4.016 -8.659 1.00 0.00 C ATOM 1527 OG SER A 93 -8.073 4.357 -7.383 1.00 0.00 O ATOM 0 H SER A 93 -6.765 3.932 -11.029 1.00 0.00 H new ATOM 0 HA SER A 93 -8.517 5.627 -9.724 1.00 0.00 H new ATOM 0 HB2 SER A 93 -8.162 3.248 -9.127 1.00 0.00 H new ATOM 0 HB3 SER A 93 -6.544 3.600 -8.553 1.00 0.00 H new ATOM 0 HG SER A 93 -8.797 3.738 -7.152 1.00 0.00 H new ATOM 1533 N THR A 94 -5.414 6.370 -8.956 1.00 0.00 N ATOM 1534 CA THR A 94 -4.604 7.424 -8.272 1.00 0.00 C ATOM 1535 C THR A 94 -4.530 8.659 -9.171 1.00 0.00 C ATOM 1536 O THR A 94 -4.828 9.760 -8.751 1.00 0.00 O ATOM 1537 CB THR A 94 -3.195 6.900 -7.987 1.00 0.00 C ATOM 1538 OG1 THR A 94 -2.509 6.700 -9.215 1.00 0.00 O ATOM 1539 CG2 THR A 94 -3.283 5.575 -7.227 1.00 0.00 C ATOM 0 H THR A 94 -4.880 5.700 -9.509 1.00 0.00 H new ATOM 0 HA THR A 94 -5.075 7.688 -7.325 1.00 0.00 H new ATOM 0 HB THR A 94 -2.653 7.626 -7.381 1.00 0.00 H new ATOM 0 HG1 THR A 94 -3.160 6.594 -9.940 1.00 0.00 H new ATOM 0 HG21 THR A 94 -2.278 5.204 -7.025 1.00 0.00 H new ATOM 0 HG22 THR A 94 -3.809 5.730 -6.285 1.00 0.00 H new ATOM 0 HG23 THR A 94 -3.825 4.846 -7.829 1.00 0.00 H new