USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 180:sc= -0.146 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.849 K(o=-1,f=1.2) USER MOD Set 2.1: A 59 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Set 2.2: A 60 THR OG1 : rot 180:sc= 0.00312 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 20 CYS SG : rot -131:sc= 1.31 USER MOD Single : A 22 THR OG1 : rot 171:sc= 1.69 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -2.91! C(o=-2.9!,f=-4.1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.641 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -6.39! C(o=-6.4!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.637 -8.610 -1.098 1.00 0.00 N ATOM 184 CA TRP A 14 2.973 -8.115 0.226 1.00 0.00 C ATOM 185 C TRP A 14 1.871 -8.559 1.190 1.00 0.00 C ATOM 186 O TRP A 14 0.732 -8.774 0.780 1.00 0.00 O ATOM 187 CB TRP A 14 3.177 -6.599 0.209 1.00 0.00 C ATOM 188 CG TRP A 14 4.365 -6.140 -0.639 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.622 -6.605 -0.619 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.356 -5.100 -1.640 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.420 -5.944 -1.530 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.626 -5.000 -2.170 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.310 -4.272 -2.082 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.968 -4.083 -3.172 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.668 -3.361 -3.083 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.942 -3.248 -3.628 1.00 0.00 C ATOM 0 HA TRP A 14 3.921 -8.532 0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.271 -6.125 -0.167 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.318 -6.250 1.232 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.967 -7.397 0.029 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.410 -6.116 -1.702 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.309 -4.334 -1.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.970 -4.024 -3.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.901 -2.700 -3.458 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.139 -2.519 -4.400 1.00 0.00 H new ATOM 207 N ALA A 15 2.250 -8.684 2.454 1.00 0.00 N ATOM 208 CA ALA A 15 1.308 -9.099 3.479 1.00 0.00 C ATOM 209 C ALA A 15 0.926 -7.889 4.334 1.00 0.00 C ATOM 210 O ALA A 15 1.503 -6.813 4.186 1.00 0.00 O ATOM 211 CB ALA A 15 1.922 -10.229 4.309 1.00 0.00 C ATOM 0 H ALA A 15 3.196 -8.505 2.791 1.00 0.00 H new ATOM 0 HA ALA A 15 0.394 -9.485 3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.215 -10.541 5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.149 -11.075 3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.840 -9.877 4.780 1.00 0.00 H new ATOM 217 N PRO A 16 -0.070 -8.112 5.233 1.00 0.00 N ATOM 218 CA PRO A 16 -0.535 -7.053 6.112 1.00 0.00 C ATOM 219 C PRO A 16 0.469 -6.792 7.237 1.00 0.00 C ATOM 220 O PRO A 16 0.693 -7.653 8.086 1.00 0.00 O ATOM 221 CB PRO A 16 -1.886 -7.529 6.621 1.00 0.00 C ATOM 222 CG PRO A 16 -1.917 -9.030 6.380 1.00 0.00 C ATOM 223 CD PRO A 16 -0.776 -9.374 5.437 1.00 0.00 C ATOM 0 HA PRO A 16 -0.631 -6.095 5.601 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.007 -7.301 7.680 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.700 -7.032 6.093 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.811 -9.570 7.321 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.872 -9.328 5.948 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.120 -10.130 5.869 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.149 -9.776 4.495 1.00 0.00 H new ATOM 231 N GLY A 17 1.046 -5.600 7.206 1.00 0.00 N ATOM 232 CA GLY A 17 2.021 -5.215 8.212 1.00 0.00 C ATOM 233 C GLY A 17 3.342 -4.794 7.563 1.00 0.00 C ATOM 234 O GLY A 17 4.253 -4.330 8.247 1.00 0.00 O ATOM 0 H GLY A 17 0.857 -4.888 6.500 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.627 -4.393 8.810 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.195 -6.049 8.892 1.00 0.00 H new ATOM 238 N THR A 18 3.403 -4.971 6.252 1.00 0.00 N ATOM 239 CA THR A 18 4.596 -4.615 5.503 1.00 0.00 C ATOM 240 C THR A 18 4.558 -3.136 5.111 1.00 0.00 C ATOM 241 O THR A 18 3.509 -2.617 4.733 1.00 0.00 O ATOM 242 CB THR A 18 4.701 -5.559 4.304 1.00 0.00 C ATOM 243 OG1 THR A 18 5.033 -6.819 4.882 1.00 0.00 O ATOM 244 CG2 THR A 18 5.897 -5.234 3.406 1.00 0.00 C ATOM 0 H THR A 18 2.645 -5.357 5.689 1.00 0.00 H new ATOM 0 HA THR A 18 5.494 -4.735 6.109 1.00 0.00 H new ATOM 0 HB THR A 18 3.783 -5.506 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.119 -7.491 4.174 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.925 -5.933 2.570 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.800 -4.217 3.025 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.818 -5.320 3.982 1.00 0.00 H new ATOM 252 N GLN A 19 5.716 -2.500 5.214 1.00 0.00 N ATOM 253 CA GLN A 19 5.829 -1.092 4.875 1.00 0.00 C ATOM 254 C GLN A 19 6.175 -0.929 3.394 1.00 0.00 C ATOM 255 O GLN A 19 7.238 -1.361 2.950 1.00 0.00 O ATOM 256 CB GLN A 19 6.865 -0.396 5.760 1.00 0.00 C ATOM 257 CG GLN A 19 6.372 -0.295 7.205 1.00 0.00 C ATOM 258 CD GLN A 19 7.349 0.513 8.062 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.548 0.528 7.836 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.771 1.181 9.056 1.00 0.00 N ATOM 0 H GLN A 19 6.584 -2.934 5.527 1.00 0.00 H new ATOM 0 HA GLN A 19 4.866 -0.616 5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.804 -0.949 5.730 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.070 0.602 5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.389 0.176 7.226 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.256 -1.294 7.624 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.761 1.125 9.189 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.337 1.750 9.685 1.00 0.00 H new ATOM 269 N CYS A 20 5.258 -0.304 2.670 1.00 0.00 N ATOM 270 CA CYS A 20 5.453 -0.079 1.248 1.00 0.00 C ATOM 271 C CYS A 20 5.640 1.423 1.020 1.00 0.00 C ATOM 272 O CYS A 20 5.190 2.237 1.826 1.00 0.00 O ATOM 273 CB CYS A 20 4.295 -0.641 0.421 1.00 0.00 C ATOM 274 SG CYS A 20 4.325 -2.470 0.466 1.00 0.00 S ATOM 0 H CYS A 20 4.378 0.054 3.042 1.00 0.00 H new ATOM 0 HA CYS A 20 6.344 -0.611 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.346 -0.275 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.370 -0.293 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 20 4.218 -2.936 -0.743 1.00 0.00 H new ATOM 280 N ILE A 21 6.304 1.745 -0.080 1.00 0.00 N ATOM 281 CA ILE A 21 6.555 3.134 -0.423 1.00 0.00 C ATOM 282 C ILE A 21 5.860 3.462 -1.747 1.00 0.00 C ATOM 283 O ILE A 21 5.663 2.581 -2.583 1.00 0.00 O ATOM 284 CB ILE A 21 8.058 3.421 -0.430 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.753 2.732 0.746 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.329 4.926 -0.454 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.035 3.036 2.062 1.00 0.00 C ATOM 0 H ILE A 21 6.676 1.067 -0.746 1.00 0.00 H new ATOM 0 HA ILE A 21 6.131 3.795 0.333 1.00 0.00 H new ATOM 0 HB ILE A 21 8.481 3.004 -1.344 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.775 1.655 0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.789 3.066 0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.405 5.102 -0.459 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.886 5.361 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.889 5.389 0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.549 2.534 2.882 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.036 4.112 2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.007 2.679 2.006 1.00 0.00 H new ATOM 299 N THR A 22 5.508 4.730 -1.895 1.00 0.00 N ATOM 300 CA THR A 22 4.840 5.185 -3.102 1.00 0.00 C ATOM 301 C THR A 22 5.855 5.391 -4.229 1.00 0.00 C ATOM 302 O THR A 22 7.028 5.656 -3.971 1.00 0.00 O ATOM 303 CB THR A 22 4.050 6.449 -2.758 1.00 0.00 C ATOM 304 OG1 THR A 22 4.927 7.187 -1.911 1.00 0.00 O ATOM 305 CG2 THR A 22 2.836 6.158 -1.873 1.00 0.00 C ATOM 0 H THR A 22 5.673 5.457 -1.199 1.00 0.00 H new ATOM 0 HA THR A 22 4.139 4.436 -3.471 1.00 0.00 H new ATOM 0 HB THR A 22 3.722 6.933 -3.678 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.559 8.082 -1.759 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.311 7.089 -1.659 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.164 5.473 -2.390 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.167 5.705 -0.939 1.00 0.00 H new ATOM 313 N LYS A 23 5.366 5.262 -5.453 1.00 0.00 N ATOM 314 CA LYS A 23 6.216 5.430 -6.620 1.00 0.00 C ATOM 315 C LYS A 23 6.017 6.835 -7.192 1.00 0.00 C ATOM 316 O LYS A 23 6.823 7.303 -7.994 1.00 0.00 O ATOM 317 CB LYS A 23 5.963 4.312 -7.633 1.00 0.00 C ATOM 318 CG LYS A 23 6.865 3.108 -7.357 1.00 0.00 C ATOM 319 CD LYS A 23 6.739 2.063 -8.467 1.00 0.00 C ATOM 320 CE LYS A 23 5.428 1.284 -8.342 1.00 0.00 C ATOM 321 NZ LYS A 23 5.040 0.709 -9.649 1.00 0.00 N ATOM 0 H LYS A 23 4.392 5.043 -5.663 1.00 0.00 H new ATOM 0 HA LYS A 23 7.266 5.344 -6.342 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.918 4.006 -7.589 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.144 4.683 -8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.901 3.436 -7.277 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.598 2.661 -6.400 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.783 2.553 -9.439 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.582 1.373 -8.419 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.540 0.487 -7.607 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.639 1.944 -7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.148 0.184 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.913 1.475 -10.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.786 0.064 -9.980 1.00 0.00 H new ATOM 335 N CYS A 24 4.938 7.469 -6.756 1.00 0.00 N ATOM 336 CA CYS A 24 4.622 8.811 -7.215 1.00 0.00 C ATOM 337 C CYS A 24 3.912 9.552 -6.080 1.00 0.00 C ATOM 338 O CYS A 24 3.712 8.997 -5.001 1.00 0.00 O ATOM 339 CB CYS A 24 3.784 8.789 -8.495 1.00 0.00 C ATOM 340 SG CYS A 24 2.416 7.586 -8.326 1.00 0.00 S ATOM 0 H CYS A 24 4.272 7.078 -6.090 1.00 0.00 H new ATOM 0 HA CYS A 24 5.542 9.336 -7.471 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.383 9.783 -8.694 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.411 8.522 -9.346 1.00 0.00 H new ATOM 0 HG CYS A 24 1.709 7.577 -9.417 1.00 0.00 H new ATOM 346 N GLU A 25 3.552 10.796 -6.363 1.00 0.00 N ATOM 347 CA GLU A 25 2.868 11.619 -5.380 1.00 0.00 C ATOM 348 C GLU A 25 1.398 11.795 -5.765 1.00 0.00 C ATOM 349 O GLU A 25 1.079 11.991 -6.936 1.00 0.00 O ATOM 350 CB GLU A 25 3.561 12.974 -5.222 1.00 0.00 C ATOM 351 CG GLU A 25 3.378 13.832 -6.476 1.00 0.00 C ATOM 352 CD GLU A 25 4.727 14.319 -7.009 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.322 13.572 -7.816 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.133 15.427 -6.596 1.00 0.00 O ATOM 0 H GLU A 25 3.721 11.253 -7.259 1.00 0.00 H new ATOM 0 HA GLU A 25 2.912 11.112 -4.416 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.153 13.496 -4.357 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.624 12.823 -5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.866 13.254 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.743 14.688 -6.246 1.00 0.00 H new ATOM 361 N HIS A 26 0.542 11.720 -4.756 1.00 0.00 N ATOM 362 CA HIS A 26 -0.887 11.869 -4.975 1.00 0.00 C ATOM 363 C HIS A 26 -1.445 12.923 -4.017 1.00 0.00 C ATOM 364 O HIS A 26 -1.584 12.669 -2.821 1.00 0.00 O ATOM 365 CB HIS A 26 -1.599 10.520 -4.853 1.00 0.00 C ATOM 366 CG HIS A 26 -2.751 10.345 -5.813 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.688 10.737 -7.139 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.994 9.816 -5.626 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.847 10.453 -7.714 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.655 9.882 -6.775 1.00 0.00 N ATOM 0 H HIS A 26 0.810 11.558 -3.785 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.069 12.219 -5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.875 9.722 -5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.968 10.406 -3.834 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.886 11.171 -7.596 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.376 9.412 -4.700 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.107 10.641 -8.745 1.00 0.00 H new ATOM 378 N THR A 27 -1.750 14.084 -4.578 1.00 0.00 N ATOM 379 CA THR A 27 -2.290 15.178 -3.788 1.00 0.00 C ATOM 380 C THR A 27 -3.819 15.179 -3.854 1.00 0.00 C ATOM 381 O THR A 27 -4.486 15.477 -2.864 1.00 0.00 O ATOM 382 CB THR A 27 -1.659 16.479 -4.289 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.133 16.602 -5.627 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.140 16.373 -4.439 1.00 0.00 C ATOM 0 H THR A 27 -1.634 14.291 -5.570 1.00 0.00 H new ATOM 0 HA THR A 27 -2.042 15.065 -2.733 1.00 0.00 H new ATOM 0 HB THR A 27 -1.900 17.288 -3.600 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.773 17.421 -6.028 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.257 17.323 -4.797 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.305 16.134 -3.473 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.101 15.586 -5.154 1.00 0.00 H new ATOM 392 N ARG A 28 -4.329 14.842 -5.029 1.00 0.00 N ATOM 393 CA ARG A 28 -5.766 14.801 -5.237 1.00 0.00 C ATOM 394 C ARG A 28 -6.202 13.394 -5.652 1.00 0.00 C ATOM 395 O ARG A 28 -6.235 13.075 -6.839 1.00 0.00 O ATOM 396 CB ARG A 28 -6.196 15.799 -6.315 1.00 0.00 C ATOM 397 CG ARG A 28 -6.159 17.232 -5.780 1.00 0.00 C ATOM 398 CD ARG A 28 -4.950 17.991 -6.330 1.00 0.00 C ATOM 399 NE ARG A 28 -5.254 19.437 -6.409 1.00 0.00 N ATOM 400 CZ ARG A 28 -5.245 20.266 -5.356 1.00 0.00 C ATOM 401 NH1 ARG A 28 -4.949 19.796 -4.137 1.00 0.00 N ATOM 402 NH2 ARG A 28 -5.534 21.564 -5.523 1.00 0.00 N ATOM 0 H ARG A 28 -3.772 14.595 -5.847 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.245 15.071 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.538 15.712 -7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.203 15.560 -6.656 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.076 17.751 -6.058 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.119 17.217 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.085 17.827 -5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.690 17.611 -7.318 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.485 19.827 -7.323 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.731 18.808 -4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.942 20.426 -3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.761 21.921 -6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.527 22.195 -4.722 1.00 0.00 H new ATOM 416 N PRO A 29 -6.535 12.569 -4.623 1.00 0.00 N ATOM 417 CA PRO A 29 -6.967 11.204 -4.868 1.00 0.00 C ATOM 418 C PRO A 29 -8.400 11.171 -5.404 1.00 0.00 C ATOM 419 O PRO A 29 -9.044 12.211 -5.530 1.00 0.00 O ATOM 420 CB PRO A 29 -6.817 10.497 -3.531 1.00 0.00 C ATOM 421 CG PRO A 29 -6.750 11.596 -2.484 1.00 0.00 C ATOM 422 CD PRO A 29 -6.508 12.913 -3.204 1.00 0.00 C ATOM 0 HA PRO A 29 -6.373 10.706 -5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.659 9.831 -3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.916 9.884 -3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.678 11.638 -1.914 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.948 11.397 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.277 13.645 -2.959 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.550 13.349 -2.920 1.00 0.00 H new ATOM 430 N LYS A 30 -8.858 9.964 -5.705 1.00 0.00 N ATOM 431 CA LYS A 30 -10.202 9.781 -6.224 1.00 0.00 C ATOM 432 C LYS A 30 -11.216 10.074 -5.116 1.00 0.00 C ATOM 433 O LYS A 30 -10.837 10.320 -3.972 1.00 0.00 O ATOM 434 CB LYS A 30 -10.353 8.391 -6.844 1.00 0.00 C ATOM 435 CG LYS A 30 -10.567 8.485 -8.356 1.00 0.00 C ATOM 436 CD LYS A 30 -11.380 7.295 -8.870 1.00 0.00 C ATOM 437 CE LYS A 30 -11.260 7.164 -10.389 1.00 0.00 C ATOM 438 NZ LYS A 30 -12.165 8.120 -11.066 1.00 0.00 N ATOM 0 H LYS A 30 -8.321 9.103 -5.599 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.398 10.487 -7.031 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.463 7.797 -6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.196 7.874 -6.385 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.084 9.414 -8.597 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.602 8.517 -8.862 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.031 6.379 -8.394 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.427 7.419 -8.594 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.231 7.350 -10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.504 6.146 -10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.070 8.017 -12.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.148 7.925 -10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.914 9.091 -10.790 1.00 0.00 H new ATOM 452 N PRO A 31 -12.519 10.037 -5.504 1.00 0.00 N ATOM 453 CA PRO A 31 -13.590 10.296 -4.557 1.00 0.00 C ATOM 454 C PRO A 31 -13.798 9.100 -3.626 1.00 0.00 C ATOM 455 O PRO A 31 -14.596 8.211 -3.920 1.00 0.00 O ATOM 456 CB PRO A 31 -14.808 10.600 -5.414 1.00 0.00 C ATOM 457 CG PRO A 31 -14.494 10.049 -6.796 1.00 0.00 C ATOM 458 CD PRO A 31 -13.005 9.750 -6.851 1.00 0.00 C ATOM 0 HA PRO A 31 -13.370 11.130 -3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.702 10.133 -5.001 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.999 11.672 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.072 9.145 -6.987 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.767 10.771 -7.566 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.820 8.712 -7.126 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.504 10.371 -7.593 1.00 0.00 H new ATOM 466 N GLY A 32 -13.067 9.117 -2.521 1.00 0.00 N ATOM 467 CA GLY A 32 -13.162 8.045 -1.544 1.00 0.00 C ATOM 468 C GLY A 32 -11.799 7.388 -1.318 1.00 0.00 C ATOM 469 O GLY A 32 -11.669 6.491 -0.487 1.00 0.00 O ATOM 0 H GLY A 32 -12.406 9.856 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.540 8.440 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.878 7.298 -1.887 1.00 0.00 H new ATOM 473 N GLU A 33 -10.817 7.861 -2.071 1.00 0.00 N ATOM 474 CA GLU A 33 -9.468 7.331 -1.963 1.00 0.00 C ATOM 475 C GLU A 33 -8.661 8.138 -0.943 1.00 0.00 C ATOM 476 O GLU A 33 -9.160 9.113 -0.383 1.00 0.00 O ATOM 477 CB GLU A 33 -8.773 7.318 -3.326 1.00 0.00 C ATOM 478 CG GLU A 33 -9.293 6.171 -4.195 1.00 0.00 C ATOM 479 CD GLU A 33 -10.784 5.929 -3.950 1.00 0.00 C ATOM 480 OE1 GLU A 33 -11.587 6.582 -4.651 1.00 0.00 O ATOM 481 OE2 GLU A 33 -11.086 5.098 -3.067 1.00 0.00 O ATOM 0 H GLU A 33 -10.929 8.606 -2.759 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.530 6.300 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.941 8.268 -3.833 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.697 7.216 -3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.127 6.403 -5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.733 5.262 -3.977 1.00 0.00 H new ATOM 488 N LEU A 34 -7.428 7.702 -0.735 1.00 0.00 N ATOM 489 CA LEU A 34 -6.547 8.371 0.207 1.00 0.00 C ATOM 490 C LEU A 34 -5.486 9.158 -0.565 1.00 0.00 C ATOM 491 O LEU A 34 -5.168 8.825 -1.705 1.00 0.00 O ATOM 492 CB LEU A 34 -5.964 7.366 1.203 1.00 0.00 C ATOM 493 CG LEU A 34 -4.652 7.774 1.878 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.916 8.648 3.105 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.807 6.546 2.220 1.00 0.00 C ATOM 0 H LEU A 34 -7.018 6.894 -1.203 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.105 9.090 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.707 7.181 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.804 6.421 0.684 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.077 8.374 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.968 8.924 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.448 9.550 2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.521 8.094 3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.881 6.864 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.363 5.899 2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.574 5.999 1.307 1.00 0.00 H new ATOM 507 N ALA A 35 -4.967 10.188 0.088 1.00 0.00 N ATOM 508 CA ALA A 35 -3.949 11.025 -0.522 1.00 0.00 C ATOM 509 C ALA A 35 -2.592 10.717 0.115 1.00 0.00 C ATOM 510 O ALA A 35 -2.528 10.241 1.247 1.00 0.00 O ATOM 511 CB ALA A 35 -4.341 12.497 -0.375 1.00 0.00 C ATOM 0 H ALA A 35 -5.233 10.461 1.034 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.868 10.814 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.577 13.125 -0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.297 12.670 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.429 12.746 0.682 1.00 0.00 H new ATOM 517 N PHE A 36 -1.541 11.001 -0.641 1.00 0.00 N ATOM 518 CA PHE A 36 -0.190 10.761 -0.164 1.00 0.00 C ATOM 519 C PHE A 36 0.843 11.382 -1.107 1.00 0.00 C ATOM 520 O PHE A 36 0.532 11.692 -2.256 1.00 0.00 O ATOM 521 CB PHE A 36 0.010 9.244 -0.135 1.00 0.00 C ATOM 522 CG PHE A 36 -0.291 8.551 -1.465 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.674 8.461 -2.419 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.524 8.025 -1.693 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.394 7.818 -3.654 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.805 7.381 -2.928 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.840 7.292 -3.882 1.00 0.00 C ATOM 0 H PHE A 36 -1.598 11.395 -1.580 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.058 11.208 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.040 9.029 0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.630 8.818 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.653 8.879 -2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.290 8.097 -0.935 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.160 7.747 -4.412 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.784 6.963 -3.109 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.053 6.803 -4.821 1.00 0.00 H new ATOM 537 N ARG A 37 2.050 11.545 -0.586 1.00 0.00 N ATOM 538 CA ARG A 37 3.130 12.123 -1.367 1.00 0.00 C ATOM 539 C ARG A 37 4.140 11.042 -1.757 1.00 0.00 C ATOM 540 O ARG A 37 4.044 9.904 -1.301 1.00 0.00 O ATOM 541 CB ARG A 37 3.848 13.223 -0.583 1.00 0.00 C ATOM 542 CG ARG A 37 3.010 14.503 -0.540 1.00 0.00 C ATOM 543 CD ARG A 37 3.204 15.328 -1.814 1.00 0.00 C ATOM 544 NE ARG A 37 4.539 15.966 -1.806 1.00 0.00 N ATOM 545 CZ ARG A 37 4.842 17.066 -1.104 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.906 17.657 -0.349 1.00 0.00 N ATOM 547 NH2 ARG A 37 6.080 17.575 -1.156 1.00 0.00 N ATOM 0 H ARG A 37 2.304 11.287 0.368 1.00 0.00 H new ATOM 0 HA ARG A 37 2.694 12.559 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.047 12.880 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.814 13.432 -1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.956 14.249 -0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.292 15.098 0.329 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.103 14.688 -2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.428 16.090 -1.885 1.00 0.00 H new ATOM 0 HE ARG A 37 5.275 15.542 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.963 17.269 -0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.136 18.495 0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.793 17.125 -1.730 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.310 18.413 -0.621 1.00 0.00 H new ATOM 561 N LYS A 38 5.085 11.437 -2.598 1.00 0.00 N ATOM 562 CA LYS A 38 6.112 10.516 -3.055 1.00 0.00 C ATOM 563 C LYS A 38 6.980 10.096 -1.867 1.00 0.00 C ATOM 564 O LYS A 38 7.277 10.908 -0.993 1.00 0.00 O ATOM 565 CB LYS A 38 6.906 11.130 -4.210 1.00 0.00 C ATOM 566 CG LYS A 38 7.693 10.057 -4.966 1.00 0.00 C ATOM 567 CD LYS A 38 8.739 10.690 -5.886 1.00 0.00 C ATOM 568 CE LYS A 38 9.484 9.620 -6.687 1.00 0.00 C ATOM 569 NZ LYS A 38 10.933 9.669 -6.393 1.00 0.00 N ATOM 0 H LYS A 38 5.161 12.382 -2.975 1.00 0.00 H new ATOM 0 HA LYS A 38 5.659 9.609 -3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.226 11.637 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.591 11.885 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.184 9.392 -4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.009 9.446 -5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.254 11.388 -6.568 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.449 11.266 -5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.090 8.634 -6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.318 9.774 -7.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.424 8.937 -6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.308 10.605 -6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.087 9.500 -5.378 1.00 0.00 H new ATOM 583 N GLY A 39 7.362 8.827 -1.874 1.00 0.00 N ATOM 584 CA GLY A 39 8.190 8.289 -0.808 1.00 0.00 C ATOM 585 C GLY A 39 7.459 8.343 0.534 1.00 0.00 C ATOM 586 O GLY A 39 8.009 8.816 1.527 1.00 0.00 O ATOM 0 H GLY A 39 7.113 8.156 -2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.460 7.258 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.119 8.855 -0.743 1.00 0.00 H new ATOM 590 N ASP A 40 6.228 7.852 0.522 1.00 0.00 N ATOM 591 CA ASP A 40 5.415 7.838 1.726 1.00 0.00 C ATOM 592 C ASP A 40 5.429 6.432 2.329 1.00 0.00 C ATOM 593 O ASP A 40 5.393 5.440 1.602 1.00 0.00 O ATOM 594 CB ASP A 40 3.963 8.204 1.414 1.00 0.00 C ATOM 595 CG ASP A 40 2.934 7.678 2.417 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.292 7.606 3.612 1.00 0.00 O ATOM 597 OD2 ASP A 40 1.813 7.360 1.965 1.00 0.00 O ATOM 0 H ASP A 40 5.774 7.461 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 40 5.829 8.568 2.421 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.880 9.290 1.367 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.712 7.822 0.425 1.00 0.00 H new ATOM 602 N VAL A 41 5.481 6.390 3.652 1.00 0.00 N ATOM 603 CA VAL A 41 5.500 5.122 4.361 1.00 0.00 C ATOM 604 C VAL A 41 4.081 4.775 4.815 1.00 0.00 C ATOM 605 O VAL A 41 3.422 5.578 5.474 1.00 0.00 O ATOM 606 CB VAL A 41 6.499 5.185 5.519 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.328 3.987 6.456 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.935 5.273 4.999 1.00 0.00 C ATOM 0 H VAL A 41 5.511 7.214 4.252 1.00 0.00 H new ATOM 0 HA VAL A 41 5.836 4.321 3.702 1.00 0.00 H new ATOM 0 HB VAL A 41 6.293 6.090 6.091 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.050 4.056 7.270 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.318 3.987 6.866 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.495 3.064 5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.625 5.317 5.842 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.157 4.394 4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.047 6.171 4.391 1.00 0.00 H new ATOM 618 N VAL A 42 3.651 3.578 4.444 1.00 0.00 N ATOM 619 CA VAL A 42 2.322 3.115 4.804 1.00 0.00 C ATOM 620 C VAL A 42 2.412 1.681 5.331 1.00 0.00 C ATOM 621 O VAL A 42 3.465 1.051 5.251 1.00 0.00 O ATOM 622 CB VAL A 42 1.377 3.254 3.608 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.242 4.718 3.185 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.842 2.385 2.438 1.00 0.00 C ATOM 0 H VAL A 42 4.200 2.915 3.897 1.00 0.00 H new ATOM 0 HA VAL A 42 1.907 3.730 5.602 1.00 0.00 H new ATOM 0 HB VAL A 42 0.392 2.902 3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.565 4.790 2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.844 5.301 4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.221 5.107 2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.153 2.502 1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.842 2.693 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.863 1.340 2.747 1.00 0.00 H new ATOM 634 N THR A 43 1.292 1.207 5.858 1.00 0.00 N ATOM 635 CA THR A 43 1.231 -0.140 6.399 1.00 0.00 C ATOM 636 C THR A 43 0.082 -0.920 5.756 1.00 0.00 C ATOM 637 O THR A 43 -1.061 -0.467 5.765 1.00 0.00 O ATOM 638 CB THR A 43 1.118 -0.035 7.921 1.00 0.00 C ATOM 639 OG1 THR A 43 2.389 0.464 8.329 1.00 0.00 O ATOM 640 CG2 THR A 43 1.020 -1.404 8.597 1.00 0.00 C ATOM 0 H THR A 43 0.420 1.732 5.922 1.00 0.00 H new ATOM 0 HA THR A 43 2.135 -0.702 6.165 1.00 0.00 H new ATOM 0 HB THR A 43 0.243 0.560 8.180 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.403 0.564 9.304 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.942 -1.272 9.676 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.137 -1.928 8.231 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.911 -1.988 8.366 1.00 0.00 H new ATOM 648 N ILE A 44 0.427 -2.080 5.216 1.00 0.00 N ATOM 649 CA ILE A 44 -0.562 -2.927 4.571 1.00 0.00 C ATOM 650 C ILE A 44 -1.604 -3.365 5.602 1.00 0.00 C ATOM 651 O ILE A 44 -1.306 -4.162 6.491 1.00 0.00 O ATOM 652 CB ILE A 44 0.120 -4.094 3.852 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.076 -3.588 2.770 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.915 -5.072 3.292 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.303 -3.021 1.577 1.00 0.00 C ATOM 0 H ILE A 44 1.376 -2.453 5.212 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.093 -2.372 3.798 1.00 0.00 H new ATOM 0 HB ILE A 44 0.719 -4.641 4.580 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.727 -2.818 3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.719 -4.403 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.405 -5.892 2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.519 -5.469 4.108 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.560 -4.553 2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.006 -2.668 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.328 -3.800 1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.320 -2.190 1.909 1.00 0.00 H new ATOM 667 N LEU A 45 -2.803 -2.824 5.450 1.00 0.00 N ATOM 668 CA LEU A 45 -3.891 -3.148 6.357 1.00 0.00 C ATOM 669 C LEU A 45 -4.447 -4.530 6.008 1.00 0.00 C ATOM 670 O LEU A 45 -4.481 -5.422 6.854 1.00 0.00 O ATOM 671 CB LEU A 45 -4.946 -2.040 6.347 1.00 0.00 C ATOM 672 CG LEU A 45 -4.454 -0.641 6.722 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.460 0.428 6.291 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.132 -0.556 8.216 1.00 0.00 C ATOM 0 H LEU A 45 -3.046 -2.163 4.712 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.528 -3.200 7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.386 -1.994 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.744 -2.319 7.035 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.528 -0.448 6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.086 1.413 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.597 0.384 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.415 0.249 6.785 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.784 0.449 8.457 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.029 -0.778 8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.353 -1.278 8.462 1.00 0.00 H new ATOM 686 N GLU A 46 -4.868 -4.664 4.759 1.00 0.00 N ATOM 687 CA GLU A 46 -5.420 -5.923 4.286 1.00 0.00 C ATOM 688 C GLU A 46 -5.025 -6.161 2.827 1.00 0.00 C ATOM 689 O GLU A 46 -5.188 -5.280 1.985 1.00 0.00 O ATOM 690 CB GLU A 46 -6.940 -5.952 4.455 1.00 0.00 C ATOM 691 CG GLU A 46 -7.347 -6.877 5.604 1.00 0.00 C ATOM 692 CD GLU A 46 -8.446 -6.240 6.457 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.114 -5.284 7.190 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.594 -6.725 6.356 1.00 0.00 O ATOM 0 H GLU A 46 -4.838 -3.922 4.060 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.005 -6.730 4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.307 -4.944 4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.406 -6.290 3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.698 -7.828 5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.479 -7.094 6.226 1.00 0.00 H new ATOM 784 N TRP A 53 -5.153 -3.111 -6.155 1.00 0.00 N ATOM 785 CA TRP A 53 -5.270 -2.073 -5.145 1.00 0.00 C ATOM 786 C TRP A 53 -4.847 -2.670 -3.801 1.00 0.00 C ATOM 787 O TRP A 53 -4.825 -3.889 -3.640 1.00 0.00 O ATOM 788 CB TRP A 53 -6.684 -1.488 -5.121 1.00 0.00 C ATOM 789 CG TRP A 53 -7.005 -0.586 -6.314 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.489 -0.943 -7.512 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.844 0.847 -6.377 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.651 0.150 -8.338 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.246 1.273 -7.626 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.373 1.752 -5.410 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.219 2.615 -8.023 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.353 3.090 -5.822 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.754 3.536 -7.076 1.00 0.00 C ATOM 0 HA TRP A 53 -4.612 -1.235 -5.376 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.404 -2.306 -5.093 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.814 -0.917 -4.202 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.723 -1.959 -7.795 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.003 0.137 -9.295 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.052 1.440 -4.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.540 2.924 -9.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.001 3.827 -5.116 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.707 4.587 -7.319 1.00 0.00 H new ATOM 808 N TYR A 54 -4.522 -1.784 -2.872 1.00 0.00 N ATOM 809 CA TYR A 54 -4.101 -2.209 -1.548 1.00 0.00 C ATOM 810 C TYR A 54 -4.486 -1.171 -0.491 1.00 0.00 C ATOM 811 O TYR A 54 -4.188 0.013 -0.640 1.00 0.00 O ATOM 812 CB TYR A 54 -2.576 -2.318 -1.605 1.00 0.00 C ATOM 813 CG TYR A 54 -2.068 -3.656 -2.147 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.005 -4.757 -1.318 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.674 -3.761 -3.466 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.527 -6.016 -1.828 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.196 -5.020 -3.976 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.146 -6.085 -3.132 1.00 0.00 C ATOM 819 OH TYR A 54 -0.695 -7.274 -3.614 1.00 0.00 O ATOM 0 H TYR A 54 -4.542 -0.774 -3.010 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.578 -3.151 -1.278 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.187 -1.514 -2.229 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.173 -2.167 -0.603 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.314 -4.675 -0.286 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.724 -2.899 -4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.472 -6.886 -1.190 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.884 -5.116 -5.006 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.459 -7.175 -4.560 1.00 0.00 H new ATOM 829 N ARG A 55 -5.144 -1.654 0.554 1.00 0.00 N ATOM 830 CA ARG A 55 -5.573 -0.783 1.635 1.00 0.00 C ATOM 831 C ARG A 55 -4.478 -0.678 2.698 1.00 0.00 C ATOM 832 O ARG A 55 -4.242 -1.626 3.446 1.00 0.00 O ATOM 833 CB ARG A 55 -6.857 -1.303 2.284 1.00 0.00 C ATOM 834 CG ARG A 55 -7.376 -0.321 3.336 1.00 0.00 C ATOM 835 CD ARG A 55 -8.894 -0.435 3.491 1.00 0.00 C ATOM 836 NE ARG A 55 -9.564 0.624 2.704 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.869 0.622 2.400 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.652 -0.383 2.814 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.391 1.625 1.681 1.00 0.00 N ATOM 0 H ARG A 55 -5.390 -2.637 0.674 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.767 0.202 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.618 -1.458 1.519 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.668 -2.272 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.893 -0.519 4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.111 0.697 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.229 -1.416 3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.168 -0.347 4.542 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.997 1.404 2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.255 -1.147 3.361 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.645 -0.384 2.582 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.795 2.390 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.384 1.623 1.450 1.00 0.00 H new ATOM 853 N VAL A 56 -3.839 0.482 2.732 1.00 0.00 N ATOM 854 CA VAL A 56 -2.775 0.723 3.691 1.00 0.00 C ATOM 855 C VAL A 56 -3.162 1.899 4.590 1.00 0.00 C ATOM 856 O VAL A 56 -4.184 2.545 4.368 1.00 0.00 O ATOM 857 CB VAL A 56 -1.450 0.941 2.959 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.201 -0.167 1.934 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.409 2.320 2.297 1.00 0.00 C ATOM 0 H VAL A 56 -4.038 1.266 2.110 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.636 -0.146 4.334 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.649 0.900 3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.252 0.012 1.428 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.165 -1.131 2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.008 -0.173 1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.456 2.449 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.223 2.402 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.518 3.092 3.058 1.00 0.00 H new ATOM 869 N LYS A 57 -2.323 2.142 5.587 1.00 0.00 N ATOM 870 CA LYS A 57 -2.564 3.229 6.520 1.00 0.00 C ATOM 871 C LYS A 57 -1.382 4.200 6.482 1.00 0.00 C ATOM 872 O LYS A 57 -0.240 3.802 6.711 1.00 0.00 O ATOM 873 CB LYS A 57 -2.864 2.680 7.917 1.00 0.00 C ATOM 874 CG LYS A 57 -3.218 3.809 8.886 1.00 0.00 C ATOM 875 CD LYS A 57 -2.594 3.567 10.262 1.00 0.00 C ATOM 876 CE LYS A 57 -3.053 4.626 11.266 1.00 0.00 C ATOM 877 NZ LYS A 57 -2.384 4.427 12.571 1.00 0.00 N ATOM 0 H LYS A 57 -1.475 1.604 5.769 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.450 3.793 6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.690 1.970 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.998 2.134 8.291 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.867 4.760 8.486 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.301 3.884 8.982 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.871 2.576 10.621 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.507 3.585 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.827 5.621 10.883 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.134 4.571 11.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.707 5.154 13.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.620 3.485 12.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.354 4.502 12.448 1.00 0.00 H new ATOM 891 N HIS A 58 -1.696 5.453 6.192 1.00 0.00 N ATOM 892 CA HIS A 58 -0.674 6.484 6.120 1.00 0.00 C ATOM 893 C HIS A 58 -0.218 6.852 7.534 1.00 0.00 C ATOM 894 O HIS A 58 -1.043 7.117 8.407 1.00 0.00 O ATOM 895 CB HIS A 58 -1.175 7.691 5.325 1.00 0.00 C ATOM 896 CG HIS A 58 -0.073 8.587 4.810 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.753 9.316 5.648 1.00 0.00 N ATOM 898 CD2 HIS A 58 0.329 8.862 3.537 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.610 9.997 4.901 1.00 0.00 C ATOM 900 NE2 HIS A 58 1.345 9.715 3.593 1.00 0.00 N ATOM 0 H HIS A 58 -2.644 5.779 6.004 1.00 0.00 H new ATOM 0 HA HIS A 58 0.195 6.104 5.582 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.766 7.337 4.480 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.841 8.278 5.957 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.105 8.455 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.382 10.659 5.264 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.845 10.097 2.790 1.00 0.00 H new ATOM 908 N HIS A 59 1.095 6.858 7.714 1.00 0.00 N ATOM 909 CA HIS A 59 1.671 7.190 9.006 1.00 0.00 C ATOM 910 C HIS A 59 1.304 8.628 9.378 1.00 0.00 C ATOM 911 O HIS A 59 0.340 8.858 10.107 1.00 0.00 O ATOM 912 CB HIS A 59 3.181 6.944 9.007 1.00 0.00 C ATOM 913 CG HIS A 59 3.890 7.485 10.225 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.690 6.978 11.497 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.801 8.493 10.352 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.449 7.658 12.343 1.00 0.00 C ATOM 917 NE2 HIS A 59 5.137 8.597 11.632 1.00 0.00 N ATOM 0 H HIS A 59 1.776 6.638 6.987 1.00 0.00 H new ATOM 0 HA HIS A 59 1.255 6.536 9.772 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.364 5.872 8.939 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.613 7.398 8.116 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.184 9.103 9.547 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.512 7.497 13.409 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.800 9.268 12.020 1.00 0.00 H new ATOM 925 N THR A 60 2.092 9.559 8.859 1.00 0.00 N ATOM 926 CA THR A 60 1.862 10.968 9.127 1.00 0.00 C ATOM 927 C THR A 60 0.364 11.277 9.108 1.00 0.00 C ATOM 928 O THR A 60 -0.207 11.664 10.126 1.00 0.00 O ATOM 929 CB THR A 60 2.663 11.780 8.108 1.00 0.00 C ATOM 930 OG1 THR A 60 4.019 11.436 8.378 1.00 0.00 O ATOM 931 CG2 THR A 60 2.599 13.285 8.377 1.00 0.00 C ATOM 0 H THR A 60 2.890 9.365 8.254 1.00 0.00 H new ATOM 0 HA THR A 60 2.206 11.242 10.125 1.00 0.00 H new ATOM 0 HB THR A 60 2.288 11.575 7.105 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.608 11.918 7.760 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.184 13.814 7.625 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.562 13.619 8.331 1.00 0.00 H new ATOM 0 HG23 THR A 60 3.005 13.495 9.367 1.00 0.00 H new ATOM 939 N SER A 61 -0.231 11.095 7.937 1.00 0.00 N ATOM 940 CA SER A 61 -1.652 11.349 7.772 1.00 0.00 C ATOM 941 C SER A 61 -2.444 10.623 8.861 1.00 0.00 C ATOM 942 O SER A 61 -3.203 11.246 9.602 1.00 0.00 O ATOM 943 CB SER A 61 -2.131 10.913 6.386 1.00 0.00 C ATOM 944 OG SER A 61 -2.319 12.024 5.512 1.00 0.00 O ATOM 0 H SER A 61 0.246 10.775 7.094 1.00 0.00 H new ATOM 0 HA SER A 61 -1.821 12.422 7.864 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.404 10.228 5.950 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.068 10.365 6.482 1.00 0.00 H new ATOM 0 HG SER A 61 -2.624 11.704 4.637 1.00 0.00 H new ATOM 950 N GLY A 62 -2.240 9.315 8.923 1.00 0.00 N ATOM 951 CA GLY A 62 -2.926 8.497 9.909 1.00 0.00 C ATOM 952 C GLY A 62 -4.325 8.111 9.424 1.00 0.00 C ATOM 953 O GLY A 62 -5.241 7.945 10.227 1.00 0.00 O ATOM 0 H GLY A 62 -1.610 8.802 8.307 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.345 7.597 10.107 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.001 9.042 10.850 1.00 0.00 H new ATOM 957 N GLN A 63 -4.445 7.979 8.111 1.00 0.00 N ATOM 958 CA GLN A 63 -5.717 7.615 7.509 1.00 0.00 C ATOM 959 C GLN A 63 -5.596 6.273 6.784 1.00 0.00 C ATOM 960 O GLN A 63 -4.501 5.727 6.660 1.00 0.00 O ATOM 961 CB GLN A 63 -6.206 8.709 6.558 1.00 0.00 C ATOM 962 CG GLN A 63 -6.141 10.085 7.225 1.00 0.00 C ATOM 963 CD GLN A 63 -6.092 11.200 6.178 1.00 0.00 C ATOM 964 OE1 GLN A 63 -6.951 11.319 5.319 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.043 12.008 6.297 1.00 0.00 N ATOM 0 H GLN A 63 -3.683 8.117 7.447 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.457 7.512 8.303 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.596 8.710 5.655 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.230 8.498 6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.010 10.223 7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.260 10.142 7.864 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.361 11.852 7.039 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.920 12.784 5.646 1.00 0.00 H new ATOM 974 N GLU A 64 -6.737 5.780 6.326 1.00 0.00 N ATOM 975 CA GLU A 64 -6.774 4.512 5.617 1.00 0.00 C ATOM 976 C GLU A 64 -7.552 4.657 4.308 1.00 0.00 C ATOM 977 O GLU A 64 -8.703 5.091 4.311 1.00 0.00 O ATOM 978 CB GLU A 64 -7.375 3.411 6.494 1.00 0.00 C ATOM 979 CG GLU A 64 -6.740 3.411 7.886 1.00 0.00 C ATOM 980 CD GLU A 64 -7.527 2.517 8.847 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.940 1.426 8.397 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.698 2.944 10.009 1.00 0.00 O ATOM 0 H GLU A 64 -7.643 6.236 6.432 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.751 4.222 5.377 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.452 3.558 6.581 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.223 2.441 6.021 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.710 3.062 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.707 4.429 8.275 1.00 0.00 H new ATOM 989 N GLY A 65 -6.893 4.286 3.221 1.00 0.00 N ATOM 990 CA GLY A 65 -7.509 4.370 1.907 1.00 0.00 C ATOM 991 C GLY A 65 -6.987 3.265 0.986 1.00 0.00 C ATOM 992 O GLY A 65 -6.116 2.489 1.373 1.00 0.00 O ATOM 0 H GLY A 65 -5.939 3.926 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.592 4.287 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.301 5.345 1.466 1.00 0.00 H new ATOM 996 N LEU A 66 -7.543 3.231 -0.217 1.00 0.00 N ATOM 997 CA LEU A 66 -7.144 2.235 -1.197 1.00 0.00 C ATOM 998 C LEU A 66 -6.005 2.793 -2.052 1.00 0.00 C ATOM 999 O LEU A 66 -6.136 3.864 -2.644 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.354 1.770 -2.011 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.469 1.082 -1.222 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.769 1.046 -2.027 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -9.038 -0.314 -0.767 1.00 0.00 C ATOM 0 H LEU A 66 -8.266 3.877 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.761 1.344 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.778 2.635 -2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.006 1.084 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.663 1.668 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.545 0.552 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -11.082 2.064 -2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.608 0.497 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.849 -0.781 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.800 -0.923 -1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.158 -0.233 -0.129 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.913 2.044 -2.089 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.752 2.451 -2.862 1.00 0.00 C ATOM 1017 C LEU A 67 -3.642 1.573 -4.110 1.00 0.00 C ATOM 1018 O LEU A 67 -4.088 0.427 -4.108 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.496 2.439 -1.988 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.788 3.784 -1.814 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.887 3.773 -0.577 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -1.018 4.167 -3.079 1.00 0.00 C ATOM 0 H LEU A 67 -4.808 1.157 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.864 3.480 -3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.767 2.063 -1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.787 1.730 -2.415 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.546 4.550 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.395 4.741 -0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.489 3.578 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.133 2.993 -0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.524 5.127 -2.928 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.270 3.404 -3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.710 4.243 -3.917 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.044 2.144 -5.145 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.869 1.427 -6.397 1.00 0.00 C ATOM 1036 C ALA A 68 -1.695 0.456 -6.264 1.00 0.00 C ATOM 1037 O ALA A 68 -0.580 0.865 -5.941 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.671 2.429 -7.536 1.00 0.00 C ATOM 0 H ALA A 68 -2.675 3.095 -5.143 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.757 0.840 -6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.540 1.891 -8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.545 3.076 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.787 3.035 -7.338 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.984 -0.812 -6.519 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.966 -1.844 -6.432 1.00 0.00 C ATOM 1046 C ALA A 69 0.188 -1.498 -7.376 1.00 0.00 C ATOM 1047 O ALA A 69 1.304 -1.986 -7.203 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.589 -3.205 -6.748 1.00 0.00 C ATOM 0 H ALA A 69 -2.909 -1.148 -6.786 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.561 -1.898 -5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.824 -3.979 -6.683 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.382 -3.417 -6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.005 -3.190 -7.756 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.122 -0.659 -8.353 1.00 0.00 N ATOM 1055 CA GLY A 70 0.875 -0.242 -9.325 1.00 0.00 C ATOM 1056 C GLY A 70 1.431 1.141 -8.981 1.00 0.00 C ATOM 1057 O GLY A 70 1.743 1.928 -9.874 1.00 0.00 O ATOM 0 H GLY A 70 -1.049 -0.257 -8.493 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.688 -0.968 -9.352 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.432 -0.222 -10.321 1.00 0.00 H new ATOM 1061 N ALA A 71 1.538 1.395 -7.685 1.00 0.00 N ATOM 1062 CA ALA A 71 2.051 2.670 -7.212 1.00 0.00 C ATOM 1063 C ALA A 71 2.698 2.476 -5.840 1.00 0.00 C ATOM 1064 O ALA A 71 2.786 3.418 -5.052 1.00 0.00 O ATOM 1065 CB ALA A 71 0.918 3.697 -7.183 1.00 0.00 C ATOM 0 H ALA A 71 1.278 0.740 -6.948 1.00 0.00 H new ATOM 0 HA ALA A 71 2.818 3.050 -7.887 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.303 4.653 -6.828 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.512 3.819 -8.187 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.131 3.351 -6.513 1.00 0.00 H new ATOM 1071 N LEU A 72 3.136 1.250 -5.594 1.00 0.00 N ATOM 1072 CA LEU A 72 3.772 0.921 -4.330 1.00 0.00 C ATOM 1073 C LEU A 72 5.082 0.179 -4.602 1.00 0.00 C ATOM 1074 O LEU A 72 5.235 -0.458 -5.643 1.00 0.00 O ATOM 1075 CB LEU A 72 2.805 0.152 -3.427 1.00 0.00 C ATOM 1076 CG LEU A 72 1.520 0.887 -3.041 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.434 -0.099 -2.606 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.794 1.946 -1.971 1.00 0.00 C ATOM 0 H LEU A 72 3.063 0.472 -6.249 1.00 0.00 H new ATOM 0 HA LEU A 72 4.027 1.829 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.532 -0.777 -3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.332 -0.122 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 72 1.147 1.409 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.469 0.449 -2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.213 -0.782 -3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.783 -0.668 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.864 2.454 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.203 1.467 -1.081 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.511 2.673 -2.354 1.00 0.00 H new ATOM 1090 N ARG A 73 5.995 0.286 -3.647 1.00 0.00 N ATOM 1091 CA ARG A 73 7.287 -0.367 -3.770 1.00 0.00 C ATOM 1092 C ARG A 73 7.790 -0.811 -2.395 1.00 0.00 C ATOM 1093 O ARG A 73 7.204 -0.459 -1.372 1.00 0.00 O ATOM 1094 CB ARG A 73 8.318 0.567 -4.406 1.00 0.00 C ATOM 1095 CG ARG A 73 8.487 1.842 -3.578 1.00 0.00 C ATOM 1096 CD ARG A 73 9.880 1.906 -2.948 1.00 0.00 C ATOM 1097 NE ARG A 73 10.281 3.317 -2.750 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.464 3.698 -2.247 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.368 2.776 -1.889 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.742 5.001 -2.102 1.00 0.00 N ATOM 0 H ARG A 73 5.865 0.815 -2.785 1.00 0.00 H new ATOM 0 HA ARG A 73 7.159 -1.238 -4.412 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.276 0.054 -4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.005 0.825 -5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.330 2.715 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.728 1.875 -2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.881 1.382 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.602 1.401 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 73 9.616 4.045 -3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.156 1.784 -1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.268 3.066 -1.506 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.054 5.703 -2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.642 5.291 -1.719 1.00 0.00 H new ATOM 1114 N GLU A 74 8.872 -1.576 -2.415 1.00 0.00 N ATOM 1115 CA GLU A 74 9.461 -2.071 -1.182 1.00 0.00 C ATOM 1116 C GLU A 74 10.503 -1.081 -0.657 1.00 0.00 C ATOM 1117 O GLU A 74 11.557 -0.903 -1.265 1.00 0.00 O ATOM 1118 CB GLU A 74 10.076 -3.457 -1.387 1.00 0.00 C ATOM 1119 CG GLU A 74 10.063 -4.260 -0.084 1.00 0.00 C ATOM 1120 CD GLU A 74 11.250 -5.223 -0.022 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.127 -6.314 -0.620 1.00 0.00 O ATOM 1122 OE2 GLU A 74 12.253 -4.847 0.621 1.00 0.00 O ATOM 0 H GLU A 74 9.356 -1.865 -3.265 1.00 0.00 H new ATOM 0 HA GLU A 74 8.671 -2.166 -0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.521 -3.995 -2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.100 -3.355 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.097 -3.580 0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.131 -4.820 -0.007 1.00 0.00 H new ATOM 1129 N ARG A 75 10.171 -0.462 0.467 1.00 0.00 N ATOM 1130 CA ARG A 75 11.064 0.505 1.081 1.00 0.00 C ATOM 1131 C ARG A 75 12.517 0.040 0.956 1.00 0.00 C ATOM 1132 O ARG A 75 13.352 0.746 0.393 1.00 0.00 O ATOM 1133 CB ARG A 75 10.726 0.707 2.559 1.00 0.00 C ATOM 1134 CG ARG A 75 11.277 2.039 3.071 1.00 0.00 C ATOM 1135 CD ARG A 75 10.781 2.329 4.489 1.00 0.00 C ATOM 1136 NE ARG A 75 11.594 3.405 5.100 1.00 0.00 N ATOM 1137 CZ ARG A 75 12.855 3.245 5.524 1.00 0.00 C ATOM 1138 NH1 ARG A 75 13.455 2.052 5.407 1.00 0.00 N ATOM 1139 NH2 ARG A 75 13.516 4.277 6.065 1.00 0.00 N ATOM 0 H ARG A 75 9.295 -0.612 0.968 1.00 0.00 H new ATOM 0 HA ARG A 75 10.936 1.453 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.645 0.680 2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 75 11.142 -0.112 3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.367 2.014 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 75 10.971 2.844 2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.732 2.625 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.843 1.426 5.096 1.00 0.00 H new ATOM 0 HE ARG A 75 11.168 4.326 5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 75 12.952 1.266 4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 75 14.415 1.930 5.730 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.059 5.185 6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 75 14.476 4.155 6.388 1.00 0.00 H new