USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 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= -1.46 USER MOD Set 1.2: A 63 GLN : amide:sc= -2.88 K(o=-4.3,f=2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 20 CYS SG : rot 176:sc= -8.26! USER MOD Single : A 22 THR OG1 : rot -166:sc= 1.86 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 HD1:sc= -1.33 K(o=-1.3,f=-2.1) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.368 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= -3.22 K(o=-3.2,f=-10!) USER MOD Single : A 59 HIS : no HD1:sc= -0.436 X(o=-0.44,f=-0.18) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.502 -8.548 -1.530 1.00 0.00 N ATOM 184 CA TRP A 14 2.811 -8.126 -0.174 1.00 0.00 C ATOM 185 C TRP A 14 1.722 -8.670 0.751 1.00 0.00 C ATOM 186 O TRP A 14 0.672 -9.112 0.287 1.00 0.00 O ATOM 187 CB TRP A 14 2.959 -6.605 -0.095 1.00 0.00 C ATOM 188 CG TRP A 14 4.168 -6.056 -0.854 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.455 -6.402 -0.717 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.150 -5.043 -1.882 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.265 -5.689 -1.577 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.446 -4.836 -2.308 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.074 -4.326 -2.434 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.788 -3.914 -3.304 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.432 -3.407 -3.428 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.732 -3.187 -3.868 1.00 0.00 C ATOM 0 HA TRP A 14 3.772 -8.529 0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.055 -6.142 -0.489 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.037 -6.312 0.952 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.814 -7.146 -0.021 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.278 -5.772 -1.661 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.052 -4.472 -2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.811 -3.771 -3.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.643 -2.829 -3.885 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.927 -2.459 -4.641 1.00 0.00 H new ATOM 207 N ALA A 15 2.009 -8.621 2.044 1.00 0.00 N ATOM 208 CA ALA A 15 1.067 -9.104 3.039 1.00 0.00 C ATOM 209 C ALA A 15 0.662 -7.948 3.955 1.00 0.00 C ATOM 210 O ALA A 15 1.191 -6.843 3.838 1.00 0.00 O ATOM 211 CB ALA A 15 1.690 -10.269 3.810 1.00 0.00 C ATOM 0 H ALA A 15 2.881 -8.254 2.425 1.00 0.00 H new ATOM 0 HA ALA A 15 0.162 -9.478 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.983 -10.631 4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.932 -11.076 3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.600 -9.932 4.306 1.00 0.00 H new ATOM 217 N PRO A 16 -0.296 -8.249 4.872 1.00 0.00 N ATOM 218 CA PRO A 16 -0.778 -7.248 5.808 1.00 0.00 C ATOM 219 C PRO A 16 0.249 -6.993 6.914 1.00 0.00 C ATOM 220 O PRO A 16 0.504 -7.866 7.742 1.00 0.00 O ATOM 221 CB PRO A 16 -2.093 -7.800 6.334 1.00 0.00 C ATOM 222 CG PRO A 16 -2.070 -9.289 6.029 1.00 0.00 C ATOM 223 CD PRO A 16 -0.945 -9.546 5.040 1.00 0.00 C ATOM 0 HA PRO A 16 -0.929 -6.275 5.342 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.191 -7.622 7.405 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.941 -7.315 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.914 -9.863 6.942 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.025 -9.608 5.612 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.247 -10.292 5.420 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.329 -9.922 4.092 1.00 0.00 H new ATOM 231 N GLY A 17 0.810 -5.793 6.892 1.00 0.00 N ATOM 232 CA GLY A 17 1.802 -5.413 7.883 1.00 0.00 C ATOM 233 C GLY A 17 3.103 -4.967 7.212 1.00 0.00 C ATOM 234 O GLY A 17 3.970 -4.381 7.859 1.00 0.00 O ATOM 0 H GLY A 17 0.596 -5.071 6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.412 -4.605 8.502 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.000 -6.255 8.546 1.00 0.00 H new ATOM 238 N THR A 18 3.199 -5.261 5.924 1.00 0.00 N ATOM 239 CA THR A 18 4.379 -4.898 5.159 1.00 0.00 C ATOM 240 C THR A 18 4.360 -3.405 4.825 1.00 0.00 C ATOM 241 O THR A 18 3.303 -2.842 4.544 1.00 0.00 O ATOM 242 CB THR A 18 4.436 -5.797 3.922 1.00 0.00 C ATOM 243 OG1 THR A 18 4.952 -7.031 4.413 1.00 0.00 O ATOM 244 CG2 THR A 18 5.483 -5.332 2.908 1.00 0.00 C ATOM 0 H THR A 18 2.478 -5.747 5.391 1.00 0.00 H new ATOM 0 HA THR A 18 5.289 -5.058 5.737 1.00 0.00 H new ATOM 0 HB THR A 18 3.456 -5.822 3.446 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.020 -7.673 3.676 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.482 -6.004 2.050 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.245 -4.321 2.577 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.469 -5.339 3.373 1.00 0.00 H new ATOM 252 N GLN A 19 5.541 -2.807 4.866 1.00 0.00 N ATOM 253 CA GLN A 19 5.673 -1.390 4.571 1.00 0.00 C ATOM 254 C GLN A 19 5.983 -1.183 3.087 1.00 0.00 C ATOM 255 O GLN A 19 6.861 -1.845 2.535 1.00 0.00 O ATOM 256 CB GLN A 19 6.746 -0.745 5.450 1.00 0.00 C ATOM 257 CG GLN A 19 6.265 -0.618 6.898 1.00 0.00 C ATOM 258 CD GLN A 19 7.258 0.188 7.737 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.459 -0.022 7.696 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.692 1.120 8.498 1.00 0.00 N ATOM 0 H GLN A 19 6.416 -3.277 5.099 1.00 0.00 H new ATOM 0 HA GLN A 19 4.724 -0.902 4.795 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.657 -1.343 5.417 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.998 0.241 5.059 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.289 -0.134 6.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.139 -1.610 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.680 1.243 8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.270 1.711 9.095 1.00 0.00 H new ATOM 269 N CYS A 20 5.245 -0.263 2.484 1.00 0.00 N ATOM 270 CA CYS A 20 5.431 0.039 1.075 1.00 0.00 C ATOM 271 C CYS A 20 5.648 1.547 0.931 1.00 0.00 C ATOM 272 O CYS A 20 5.275 2.318 1.813 1.00 0.00 O ATOM 273 CB CYS A 20 4.252 -0.451 0.231 1.00 0.00 C ATOM 274 SG CYS A 20 2.674 0.065 1.001 1.00 0.00 S ATOM 0 H CYS A 20 4.517 0.283 2.945 1.00 0.00 H new ATOM 0 HA CYS A 20 6.307 -0.490 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.323 -0.046 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.285 -1.537 0.141 1.00 0.00 H new ATOM 0 HG CYS A 20 1.683 -0.280 0.233 1.00 0.00 H new ATOM 280 N ILE A 21 6.250 1.921 -0.188 1.00 0.00 N ATOM 281 CA ILE A 21 6.521 3.323 -0.459 1.00 0.00 C ATOM 282 C ILE A 21 5.848 3.724 -1.773 1.00 0.00 C ATOM 283 O ILE A 21 5.832 2.949 -2.728 1.00 0.00 O ATOM 284 CB ILE A 21 8.027 3.593 -0.432 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.697 2.846 0.723 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.314 5.095 -0.388 1.00 0.00 C ATOM 287 CD1 ILE A 21 7.989 3.138 2.048 1.00 0.00 C ATOM 0 H ILE A 21 6.558 1.278 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 21 6.094 3.951 0.323 1.00 0.00 H new ATOM 0 HB ILE A 21 8.460 3.210 -1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.680 1.774 0.526 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.744 3.141 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.391 5.259 -0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.889 5.573 -1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.866 5.525 0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.485 2.595 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.029 4.208 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.949 2.820 1.983 1.00 0.00 H new ATOM 299 N THR A 22 5.308 4.934 -1.780 1.00 0.00 N ATOM 300 CA THR A 22 4.635 5.446 -2.961 1.00 0.00 C ATOM 301 C THR A 22 5.657 5.835 -4.031 1.00 0.00 C ATOM 302 O THR A 22 6.488 6.715 -3.811 1.00 0.00 O ATOM 303 CB THR A 22 3.738 6.608 -2.528 1.00 0.00 C ATOM 304 OG1 THR A 22 4.654 7.616 -2.110 1.00 0.00 O ATOM 305 CG2 THR A 22 2.935 6.288 -1.265 1.00 0.00 C ATOM 0 H THR A 22 5.323 5.574 -0.986 1.00 0.00 H new ATOM 0 HA THR A 22 4.006 4.683 -3.419 1.00 0.00 H new ATOM 0 HB THR A 22 3.055 6.861 -3.339 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.173 8.307 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.315 7.145 -1.001 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.298 5.423 -1.448 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.619 6.068 -0.445 1.00 0.00 H new ATOM 313 N LYS A 23 5.563 5.159 -5.167 1.00 0.00 N ATOM 314 CA LYS A 23 6.470 5.422 -6.271 1.00 0.00 C ATOM 315 C LYS A 23 6.221 6.835 -6.804 1.00 0.00 C ATOM 316 O LYS A 23 7.115 7.450 -7.382 1.00 0.00 O ATOM 317 CB LYS A 23 6.346 4.332 -7.338 1.00 0.00 C ATOM 318 CG LYS A 23 7.065 3.054 -6.901 1.00 0.00 C ATOM 319 CD LYS A 23 6.373 1.814 -7.471 1.00 0.00 C ATOM 320 CE LYS A 23 6.488 1.774 -8.996 1.00 0.00 C ATOM 321 NZ LYS A 23 6.550 0.375 -9.475 1.00 0.00 N ATOM 0 H LYS A 23 4.873 4.430 -5.346 1.00 0.00 H new ATOM 0 HA LYS A 23 7.505 5.386 -5.931 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.294 4.117 -7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.768 4.688 -8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.102 3.083 -7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.083 2.997 -5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.820 0.916 -7.045 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.322 1.815 -7.182 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.633 2.280 -9.444 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.381 2.313 -9.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.628 0.366 -10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.379 -0.097 -9.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.686 -0.129 -9.188 1.00 0.00 H new ATOM 335 N CYS A 24 5.002 7.307 -6.590 1.00 0.00 N ATOM 336 CA CYS A 24 4.624 8.636 -7.042 1.00 0.00 C ATOM 337 C CYS A 24 3.855 9.326 -5.914 1.00 0.00 C ATOM 338 O CYS A 24 3.623 8.732 -4.861 1.00 0.00 O ATOM 339 CB CYS A 24 3.813 8.583 -8.337 1.00 0.00 C ATOM 340 SG CYS A 24 2.463 7.357 -8.182 1.00 0.00 S ATOM 0 H CYS A 24 4.263 6.793 -6.110 1.00 0.00 H new ATOM 0 HA CYS A 24 5.519 9.212 -7.275 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.398 9.567 -8.556 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.462 8.318 -9.171 1.00 0.00 H new ATOM 0 HG CYS A 24 1.779 7.322 -9.287 1.00 0.00 H new ATOM 346 N GLU A 25 3.480 10.570 -6.171 1.00 0.00 N ATOM 347 CA GLU A 25 2.741 11.347 -5.191 1.00 0.00 C ATOM 348 C GLU A 25 1.294 11.541 -5.648 1.00 0.00 C ATOM 349 O GLU A 25 1.030 11.687 -6.841 1.00 0.00 O ATOM 350 CB GLU A 25 3.420 12.694 -4.934 1.00 0.00 C ATOM 351 CG GLU A 25 3.430 13.553 -6.199 1.00 0.00 C ATOM 352 CD GLU A 25 4.833 14.095 -6.483 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.398 14.718 -5.559 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.307 13.874 -7.618 1.00 0.00 O ATOM 0 H GLU A 25 3.674 11.060 -7.045 1.00 0.00 H new ATOM 0 HA GLU A 25 2.733 10.796 -4.251 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.898 13.222 -4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.442 12.531 -4.593 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.086 12.961 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.732 14.382 -6.085 1.00 0.00 H new ATOM 361 N HIS A 26 0.394 11.537 -4.676 1.00 0.00 N ATOM 362 CA HIS A 26 -1.020 11.711 -4.964 1.00 0.00 C ATOM 363 C HIS A 26 -1.592 12.817 -4.075 1.00 0.00 C ATOM 364 O HIS A 26 -1.802 12.613 -2.881 1.00 0.00 O ATOM 365 CB HIS A 26 -1.771 10.386 -4.819 1.00 0.00 C ATOM 366 CG HIS A 26 -2.796 10.140 -5.900 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.639 10.592 -7.199 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.991 9.483 -5.863 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.698 10.220 -7.902 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.535 9.534 -7.072 1.00 0.00 N ATOM 0 H HIS A 26 0.616 11.416 -3.688 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.148 12.023 -6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.050 9.569 -4.824 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.269 10.366 -3.849 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.421 9.003 -4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.869 10.424 -8.949 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.432 9.127 -7.337 1.00 0.00 H new ATOM 378 N THR A 27 -1.829 13.965 -4.693 1.00 0.00 N ATOM 379 CA THR A 27 -2.373 15.104 -3.973 1.00 0.00 C ATOM 380 C THR A 27 -3.902 15.082 -4.018 1.00 0.00 C ATOM 381 O THR A 27 -4.559 15.247 -2.991 1.00 0.00 O ATOM 382 CB THR A 27 -1.766 16.375 -4.571 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.451 16.538 -5.810 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.302 16.190 -4.976 1.00 0.00 C ATOM 0 H THR A 27 -1.654 14.131 -5.684 1.00 0.00 H new ATOM 0 HA THR A 27 -2.109 15.067 -2.916 1.00 0.00 H new ATOM 0 HB THR A 27 -1.843 17.188 -3.849 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.120 17.341 -6.264 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.080 17.121 -5.394 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.286 15.917 -4.100 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.228 15.399 -5.723 1.00 0.00 H new ATOM 392 N ARG A 28 -4.424 14.877 -5.218 1.00 0.00 N ATOM 393 CA ARG A 28 -5.864 14.831 -5.410 1.00 0.00 C ATOM 394 C ARG A 28 -6.289 13.449 -5.908 1.00 0.00 C ATOM 395 O ARG A 28 -6.327 13.204 -7.113 1.00 0.00 O ATOM 396 CB ARG A 28 -6.320 15.891 -6.415 1.00 0.00 C ATOM 397 CG ARG A 28 -6.621 17.217 -5.715 1.00 0.00 C ATOM 398 CD ARG A 28 -7.907 17.123 -4.892 1.00 0.00 C ATOM 399 NE ARG A 28 -7.661 17.598 -3.512 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.573 17.559 -2.530 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.796 17.068 -2.771 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.261 18.013 -1.308 1.00 0.00 N ATOM 0 H ARG A 28 -3.876 14.741 -6.067 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.334 15.034 -4.447 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.546 16.041 -7.168 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.210 15.542 -6.938 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.788 17.487 -5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.717 18.010 -6.456 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.691 17.721 -5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.262 16.093 -4.873 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.740 17.979 -3.294 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.033 16.724 -3.701 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.490 17.038 -2.024 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.330 18.388 -1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.954 17.984 -0.561 1.00 0.00 H new ATOM 416 N PRO A 29 -6.607 12.558 -4.931 1.00 0.00 N ATOM 417 CA PRO A 29 -7.028 11.206 -5.259 1.00 0.00 C ATOM 418 C PRO A 29 -8.464 11.192 -5.786 1.00 0.00 C ATOM 419 O PRO A 29 -9.120 12.232 -5.839 1.00 0.00 O ATOM 420 CB PRO A 29 -6.861 10.419 -3.969 1.00 0.00 C ATOM 421 CG PRO A 29 -6.798 11.452 -2.856 1.00 0.00 C ATOM 422 CD PRO A 29 -6.573 12.813 -3.494 1.00 0.00 C ATOM 0 HA PRO A 29 -6.436 10.763 -6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.695 9.734 -3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.953 9.816 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.723 11.449 -2.280 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.990 11.217 -2.163 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.347 13.522 -3.199 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.617 13.240 -3.190 1.00 0.00 H new ATOM 430 N LYS A 30 -8.911 10.003 -6.162 1.00 0.00 N ATOM 431 CA LYS A 30 -10.257 9.840 -6.683 1.00 0.00 C ATOM 432 C LYS A 30 -11.268 10.127 -5.572 1.00 0.00 C ATOM 433 O LYS A 30 -10.887 10.348 -4.423 1.00 0.00 O ATOM 434 CB LYS A 30 -10.421 8.459 -7.322 1.00 0.00 C ATOM 435 CG LYS A 30 -10.640 8.575 -8.831 1.00 0.00 C ATOM 436 CD LYS A 30 -11.470 7.402 -9.357 1.00 0.00 C ATOM 437 CE LYS A 30 -11.329 7.267 -10.874 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.253 5.841 -11.262 1.00 0.00 N ATOM 0 H LYS A 30 -8.364 9.143 -6.116 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.446 10.559 -7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.535 7.856 -7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.266 7.942 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.146 9.513 -9.057 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.677 8.601 -9.341 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.148 6.479 -8.875 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.518 7.548 -9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.178 7.740 -11.368 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.433 7.790 -11.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.158 5.767 -12.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.429 5.400 -10.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.119 5.352 -10.958 1.00 0.00 H new ATOM 452 N PRO A 31 -12.571 10.115 -5.962 1.00 0.00 N ATOM 453 CA PRO A 31 -13.640 10.372 -5.012 1.00 0.00 C ATOM 454 C PRO A 31 -13.865 9.164 -4.101 1.00 0.00 C ATOM 455 O PRO A 31 -14.613 8.251 -4.448 1.00 0.00 O ATOM 456 CB PRO A 31 -14.852 10.708 -5.864 1.00 0.00 C ATOM 457 CG PRO A 31 -14.544 10.176 -7.255 1.00 0.00 C ATOM 458 CD PRO A 31 -13.059 9.858 -7.314 1.00 0.00 C ATOM 0 HA PRO A 31 -13.410 11.192 -4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.753 10.247 -5.460 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.027 11.784 -5.887 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.134 9.283 -7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.807 10.914 -8.013 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.887 8.822 -7.607 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.549 10.485 -8.045 1.00 0.00 H new ATOM 466 N GLY A 32 -13.205 9.197 -2.953 1.00 0.00 N ATOM 467 CA GLY A 32 -13.324 8.115 -1.990 1.00 0.00 C ATOM 468 C GLY A 32 -11.989 7.388 -1.814 1.00 0.00 C ATOM 469 O GLY A 32 -11.959 6.230 -1.399 1.00 0.00 O ATOM 0 H GLY A 32 -12.586 9.956 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.655 8.512 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.085 7.409 -2.323 1.00 0.00 H new ATOM 473 N GLU A 33 -10.918 8.097 -2.139 1.00 0.00 N ATOM 474 CA GLU A 33 -9.584 7.533 -2.022 1.00 0.00 C ATOM 475 C GLU A 33 -8.749 8.345 -1.030 1.00 0.00 C ATOM 476 O GLU A 33 -9.233 9.322 -0.460 1.00 0.00 O ATOM 477 CB GLU A 33 -8.897 7.462 -3.387 1.00 0.00 C ATOM 478 CG GLU A 33 -9.270 6.173 -4.122 1.00 0.00 C ATOM 479 CD GLU A 33 -8.366 5.954 -5.338 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.166 6.283 -5.219 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.896 5.463 -6.357 1.00 0.00 O ATOM 0 H GLU A 33 -10.947 9.057 -2.483 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.674 6.515 -1.643 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.185 8.324 -3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.816 7.511 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.184 5.325 -3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.311 6.221 -4.442 1.00 0.00 H new ATOM 488 N LEU A 34 -7.510 7.912 -0.854 1.00 0.00 N ATOM 489 CA LEU A 34 -6.603 8.587 0.059 1.00 0.00 C ATOM 490 C LEU A 34 -5.542 9.340 -0.746 1.00 0.00 C ATOM 491 O LEU A 34 -5.209 8.945 -1.863 1.00 0.00 O ATOM 492 CB LEU A 34 -6.020 7.594 1.067 1.00 0.00 C ATOM 493 CG LEU A 34 -4.728 8.025 1.762 1.00 0.00 C ATOM 494 CD1 LEU A 34 -5.029 8.838 3.023 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.835 6.818 2.058 1.00 0.00 C ATOM 0 H LEU A 34 -7.112 7.101 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.140 9.328 0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.772 7.398 1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.835 6.651 0.553 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.176 8.675 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.093 9.132 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.596 9.730 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.613 8.232 3.716 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.923 7.153 2.552 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.366 6.123 2.708 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.579 6.317 1.124 1.00 0.00 H new ATOM 507 N ALA A 35 -5.041 10.411 -0.149 1.00 0.00 N ATOM 508 CA ALA A 35 -4.024 11.222 -0.796 1.00 0.00 C ATOM 509 C ALA A 35 -2.696 11.055 -0.056 1.00 0.00 C ATOM 510 O ALA A 35 -2.675 10.926 1.167 1.00 0.00 O ATOM 511 CB ALA A 35 -4.487 12.680 -0.841 1.00 0.00 C ATOM 0 H ALA A 35 -5.321 10.736 0.776 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.871 10.896 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.724 13.289 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.418 12.749 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.648 13.042 0.174 1.00 0.00 H new ATOM 517 N PHE A 36 -1.620 11.063 -0.828 1.00 0.00 N ATOM 518 CA PHE A 36 -0.290 10.914 -0.261 1.00 0.00 C ATOM 519 C PHE A 36 0.765 11.563 -1.158 1.00 0.00 C ATOM 520 O PHE A 36 0.444 12.074 -2.230 1.00 0.00 O ATOM 521 CB PHE A 36 -0.010 9.413 -0.168 1.00 0.00 C ATOM 522 CG PHE A 36 -0.255 8.652 -1.472 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.724 8.584 -2.414 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.451 8.043 -1.690 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.497 7.878 -3.625 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.678 7.337 -2.901 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.700 7.269 -3.842 1.00 0.00 C ATOM 0 H PHE A 36 -1.642 11.170 -1.842 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.245 11.398 0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.026 9.265 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.637 8.985 0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.674 9.067 -2.241 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.228 8.096 -0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.274 7.825 -4.373 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.628 6.854 -3.074 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.873 6.731 -4.762 1.00 0.00 H new ATOM 537 N ARG A 37 2.003 11.521 -0.687 1.00 0.00 N ATOM 538 CA ARG A 37 3.107 12.100 -1.434 1.00 0.00 C ATOM 539 C ARG A 37 3.999 10.994 -2.002 1.00 0.00 C ATOM 540 O ARG A 37 3.716 9.810 -1.825 1.00 0.00 O ATOM 541 CB ARG A 37 3.949 13.020 -0.548 1.00 0.00 C ATOM 542 CG ARG A 37 3.273 14.381 -0.373 1.00 0.00 C ATOM 543 CD ARG A 37 3.344 15.199 -1.664 1.00 0.00 C ATOM 544 NE ARG A 37 2.069 15.918 -1.878 1.00 0.00 N ATOM 545 CZ ARG A 37 1.782 17.114 -1.345 1.00 0.00 C ATOM 546 NH1 ARG A 37 2.678 17.731 -0.563 1.00 0.00 N ATOM 547 NH2 ARG A 37 0.599 17.692 -1.594 1.00 0.00 N ATOM 0 H ARG A 37 2.266 11.095 0.202 1.00 0.00 H new ATOM 0 HA ARG A 37 2.685 12.687 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.098 12.556 0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.936 13.154 -0.991 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.231 14.239 -0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.756 14.929 0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.168 15.911 -1.608 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.547 14.542 -2.510 1.00 0.00 H new ATOM 0 HE ARG A 37 1.364 15.476 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.578 17.291 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.460 18.641 -0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.083 17.222 -2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.381 18.602 -1.188 1.00 0.00 H new ATOM 561 N LYS A 38 5.059 11.420 -2.674 1.00 0.00 N ATOM 562 CA LYS A 38 5.995 10.482 -3.270 1.00 0.00 C ATOM 563 C LYS A 38 7.075 10.127 -2.247 1.00 0.00 C ATOM 564 O LYS A 38 7.874 10.979 -1.862 1.00 0.00 O ATOM 565 CB LYS A 38 6.549 11.038 -4.583 1.00 0.00 C ATOM 566 CG LYS A 38 7.634 10.122 -5.152 1.00 0.00 C ATOM 567 CD LYS A 38 8.788 10.936 -5.740 1.00 0.00 C ATOM 568 CE LYS A 38 9.117 10.475 -7.160 1.00 0.00 C ATOM 569 NZ LYS A 38 10.426 9.783 -7.190 1.00 0.00 N ATOM 0 H LYS A 38 5.290 12.403 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 38 5.488 9.554 -3.534 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.741 11.144 -5.307 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.960 12.034 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.010 9.467 -4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.206 9.482 -5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.524 11.993 -5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.670 10.833 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.337 9.805 -7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.137 11.333 -7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.634 9.476 -8.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.170 10.433 -6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.394 8.953 -6.564 1.00 0.00 H new ATOM 583 N GLY A 39 7.066 8.867 -1.836 1.00 0.00 N ATOM 584 CA GLY A 39 8.035 8.389 -0.865 1.00 0.00 C ATOM 585 C GLY A 39 7.454 8.418 0.550 1.00 0.00 C ATOM 586 O GLY A 39 8.124 8.843 1.491 1.00 0.00 O ATOM 0 H GLY A 39 6.402 8.163 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.337 7.372 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.932 9.007 -0.906 1.00 0.00 H new ATOM 590 N ASP A 40 6.215 7.961 0.656 1.00 0.00 N ATOM 591 CA ASP A 40 5.537 7.930 1.940 1.00 0.00 C ATOM 592 C ASP A 40 5.478 6.487 2.446 1.00 0.00 C ATOM 593 O ASP A 40 5.296 5.558 1.661 1.00 0.00 O ATOM 594 CB ASP A 40 4.102 8.447 1.818 1.00 0.00 C ATOM 595 CG ASP A 40 3.844 9.801 2.483 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.617 9.795 3.712 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.879 10.811 1.747 1.00 0.00 O ATOM 0 H ASP A 40 5.663 7.609 -0.126 1.00 0.00 H new ATOM 0 HA ASP A 40 6.092 8.566 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.848 8.524 0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.428 7.710 2.255 1.00 0.00 H new ATOM 602 N VAL A 41 5.634 6.345 3.754 1.00 0.00 N ATOM 603 CA VAL A 41 5.601 5.031 4.374 1.00 0.00 C ATOM 604 C VAL A 41 4.161 4.693 4.764 1.00 0.00 C ATOM 605 O VAL A 41 3.448 5.533 5.310 1.00 0.00 O ATOM 606 CB VAL A 41 6.568 4.987 5.559 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.378 3.706 6.374 1.00 0.00 C ATOM 608 CG2 VAL A 41 8.017 5.129 5.090 1.00 0.00 C ATOM 0 H VAL A 41 5.784 7.118 4.402 1.00 0.00 H new ATOM 0 HA VAL A 41 5.935 4.268 3.671 1.00 0.00 H new ATOM 0 HB VAL A 41 6.342 5.833 6.208 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.077 3.700 7.210 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.357 3.665 6.754 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.564 2.840 5.739 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.683 5.095 5.952 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.261 4.313 4.410 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.141 6.081 4.574 1.00 0.00 H new ATOM 618 N VAL A 42 3.776 3.460 4.468 1.00 0.00 N ATOM 619 CA VAL A 42 2.434 2.999 4.781 1.00 0.00 C ATOM 620 C VAL A 42 2.475 1.505 5.108 1.00 0.00 C ATOM 621 O VAL A 42 3.379 0.795 4.670 1.00 0.00 O ATOM 622 CB VAL A 42 1.484 3.333 3.628 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.038 4.795 3.692 1.00 0.00 C ATOM 624 CG2 VAL A 42 2.128 3.015 2.278 1.00 0.00 C ATOM 0 H VAL A 42 4.370 2.766 4.015 1.00 0.00 H new ATOM 0 HA VAL A 42 2.049 3.514 5.662 1.00 0.00 H new ATOM 0 HB VAL A 42 0.598 2.707 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.364 5.006 2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.521 4.977 4.634 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.911 5.445 3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.432 3.261 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.039 3.603 2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.373 1.954 2.233 1.00 0.00 H new ATOM 634 N THR A 43 1.486 1.073 5.875 1.00 0.00 N ATOM 635 CA THR A 43 1.397 -0.324 6.266 1.00 0.00 C ATOM 636 C THR A 43 0.210 -0.997 5.575 1.00 0.00 C ATOM 637 O THR A 43 -0.851 -0.393 5.428 1.00 0.00 O ATOM 638 CB THR A 43 1.326 -0.384 7.793 1.00 0.00 C ATOM 639 OG1 THR A 43 2.630 0.005 8.217 1.00 0.00 O ATOM 640 CG2 THR A 43 1.175 -1.814 8.316 1.00 0.00 C ATOM 0 H THR A 43 0.739 1.666 6.237 1.00 0.00 H new ATOM 0 HA THR A 43 2.277 -0.881 5.945 1.00 0.00 H new ATOM 0 HB THR A 43 0.488 0.220 8.141 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.672 -0.005 9.196 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.129 -1.800 9.405 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.258 -2.251 7.920 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.029 -2.411 7.996 1.00 0.00 H new ATOM 648 N ILE A 44 0.429 -2.240 5.169 1.00 0.00 N ATOM 649 CA ILE A 44 -0.611 -3.001 4.498 1.00 0.00 C ATOM 650 C ILE A 44 -1.628 -3.490 5.531 1.00 0.00 C ATOM 651 O ILE A 44 -1.360 -4.435 6.272 1.00 0.00 O ATOM 652 CB ILE A 44 0.005 -4.125 3.662 1.00 0.00 C ATOM 653 CG1 ILE A 44 0.886 -3.559 2.546 1.00 0.00 C ATOM 654 CG2 ILE A 44 -1.078 -5.060 3.119 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.035 -2.931 1.441 1.00 0.00 C ATOM 0 H ILE A 44 1.311 -2.738 5.292 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.152 -2.369 3.794 1.00 0.00 H new ATOM 0 HB ILE A 44 0.649 -4.719 4.310 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.564 -2.811 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.504 -4.353 2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.614 -5.850 2.528 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.627 -5.503 3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.766 -4.494 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.686 -2.536 0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.625 -3.687 1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.563 -2.121 1.858 1.00 0.00 H new ATOM 667 N LEU A 45 -2.773 -2.824 5.547 1.00 0.00 N ATOM 668 CA LEU A 45 -3.831 -3.179 6.478 1.00 0.00 C ATOM 669 C LEU A 45 -4.388 -4.556 6.110 1.00 0.00 C ATOM 670 O LEU A 45 -4.336 -5.485 6.914 1.00 0.00 O ATOM 671 CB LEU A 45 -4.894 -2.079 6.525 1.00 0.00 C ATOM 672 CG LEU A 45 -4.444 -0.736 7.103 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.476 0.357 6.819 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.135 -0.858 8.596 1.00 0.00 C ATOM 0 H LEU A 45 -2.991 -2.041 4.931 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.437 -3.254 7.492 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.260 -1.912 5.512 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.737 -2.441 7.113 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.520 -0.443 6.605 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.131 1.301 7.241 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.604 0.466 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.429 0.084 7.272 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.817 0.111 8.982 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.029 -1.185 9.127 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.338 -1.587 8.744 1.00 0.00 H new ATOM 686 N GLU A 46 -4.907 -4.644 4.894 1.00 0.00 N ATOM 687 CA GLU A 46 -5.472 -5.892 4.410 1.00 0.00 C ATOM 688 C GLU A 46 -5.049 -6.139 2.961 1.00 0.00 C ATOM 689 O GLU A 46 -5.168 -5.253 2.116 1.00 0.00 O ATOM 690 CB GLU A 46 -6.996 -5.892 4.544 1.00 0.00 C ATOM 691 CG GLU A 46 -7.520 -7.298 4.840 1.00 0.00 C ATOM 692 CD GLU A 46 -8.582 -7.267 5.941 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.479 -6.402 5.841 1.00 0.00 O ATOM 694 OE2 GLU A 46 -8.473 -8.110 6.858 1.00 0.00 O ATOM 0 H GLU A 46 -4.948 -3.871 4.230 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.086 -6.706 5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.294 -5.213 5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.446 -5.519 3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.943 -7.730 3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.694 -7.941 5.144 1.00 0.00 H new ATOM 784 N TRP A 53 -5.287 -2.964 -6.124 1.00 0.00 N ATOM 785 CA TRP A 53 -5.294 -1.929 -5.103 1.00 0.00 C ATOM 786 C TRP A 53 -4.919 -2.578 -3.769 1.00 0.00 C ATOM 787 O TRP A 53 -4.954 -3.801 -3.638 1.00 0.00 O ATOM 788 CB TRP A 53 -6.643 -1.210 -5.060 1.00 0.00 C ATOM 789 CG TRP A 53 -6.875 -0.249 -6.228 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.347 -0.534 -7.449 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.623 1.172 -6.235 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.418 0.595 -8.240 1.00 0.00 N ATOM 793 CE2 TRP A 53 -6.964 1.665 -7.477 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.124 2.013 -5.224 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -6.843 3.016 -7.825 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.009 3.360 -5.588 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.348 3.872 -6.834 1.00 0.00 C ATOM 0 HA TRP A 53 -4.560 -1.156 -5.332 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.439 -1.954 -5.052 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.717 -0.654 -4.125 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.636 -1.523 -7.774 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.743 0.637 -9.206 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.851 1.649 -4.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.117 3.378 -8.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.630 4.049 -4.848 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.230 4.926 -7.037 1.00 0.00 H new ATOM 808 N TYR A 54 -4.568 -1.731 -2.813 1.00 0.00 N ATOM 809 CA TYR A 54 -4.188 -2.207 -1.494 1.00 0.00 C ATOM 810 C TYR A 54 -4.538 -1.178 -0.418 1.00 0.00 C ATOM 811 O TYR A 54 -4.157 -0.012 -0.521 1.00 0.00 O ATOM 812 CB TYR A 54 -2.669 -2.389 -1.534 1.00 0.00 C ATOM 813 CG TYR A 54 -2.221 -3.767 -2.025 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.327 -4.864 -1.195 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.709 -3.913 -3.299 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.905 -6.161 -1.658 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.287 -5.209 -3.762 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.406 -6.269 -2.918 1.00 0.00 C ATOM 819 OH TYR A 54 -1.007 -7.494 -3.355 1.00 0.00 O ATOM 0 H TYR A 54 -4.539 -0.718 -2.926 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.714 -3.131 -1.253 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.239 -1.626 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.267 -2.222 -0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.726 -4.750 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.625 -3.054 -3.949 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.983 -7.028 -1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.885 -5.337 -4.756 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.673 -7.421 -4.274 1.00 0.00 H new ATOM 829 N ARG A 55 -5.258 -1.645 0.591 1.00 0.00 N ATOM 830 CA ARG A 55 -5.664 -0.780 1.686 1.00 0.00 C ATOM 831 C ARG A 55 -4.540 -0.666 2.717 1.00 0.00 C ATOM 832 O ARG A 55 -4.262 -1.618 3.446 1.00 0.00 O ATOM 833 CB ARG A 55 -6.924 -1.313 2.371 1.00 0.00 C ATOM 834 CG ARG A 55 -7.448 -0.315 3.406 1.00 0.00 C ATOM 835 CD ARG A 55 -8.465 -0.977 4.339 1.00 0.00 C ATOM 836 NE ARG A 55 -9.491 0.008 4.749 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.594 -0.302 5.444 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.820 -1.570 5.811 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.470 0.657 5.772 1.00 0.00 N ATOM 0 H ARG A 55 -5.571 -2.612 0.674 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.880 0.204 1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.694 -1.506 1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.704 -2.264 2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.616 0.080 3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.911 0.531 2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.939 -1.820 3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.959 -1.375 5.219 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.350 0.983 4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.153 -2.300 5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.660 -1.806 6.340 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.297 1.623 5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.310 0.421 6.301 1.00 0.00 H new ATOM 853 N VAL A 56 -3.922 0.506 2.746 1.00 0.00 N ATOM 854 CA VAL A 56 -2.834 0.756 3.676 1.00 0.00 C ATOM 855 C VAL A 56 -3.227 1.895 4.619 1.00 0.00 C ATOM 856 O VAL A 56 -4.307 2.469 4.489 1.00 0.00 O ATOM 857 CB VAL A 56 -1.542 1.035 2.906 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.312 -0.017 1.820 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.552 2.445 2.312 1.00 0.00 C ATOM 0 H VAL A 56 -4.154 1.293 2.140 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.646 -0.124 4.291 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.712 0.974 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.387 0.205 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.239 -1.003 2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.146 -0.004 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.622 2.618 1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.395 2.546 1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.646 3.177 3.114 1.00 0.00 H new ATOM 869 N LYS A 57 -2.328 2.188 5.547 1.00 0.00 N ATOM 870 CA LYS A 57 -2.567 3.249 6.511 1.00 0.00 C ATOM 871 C LYS A 57 -1.461 4.299 6.392 1.00 0.00 C ATOM 872 O LYS A 57 -0.278 3.970 6.455 1.00 0.00 O ATOM 873 CB LYS A 57 -2.716 2.669 7.919 1.00 0.00 C ATOM 874 CG LYS A 57 -3.254 3.721 8.892 1.00 0.00 C ATOM 875 CD LYS A 57 -2.730 3.478 10.308 1.00 0.00 C ATOM 876 CE LYS A 57 -3.244 4.547 11.274 1.00 0.00 C ATOM 877 NZ LYS A 57 -4.471 4.081 11.958 1.00 0.00 N ATOM 0 H LYS A 57 -1.433 1.710 5.652 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.509 3.753 6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.390 1.813 7.894 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.751 2.304 8.270 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.959 4.716 8.557 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.344 3.696 8.894 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.043 2.492 10.651 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.640 3.482 10.302 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.475 4.779 12.011 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.452 5.468 10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.806 4.819 12.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.208 3.882 11.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.262 3.214 12.494 1.00 0.00 H new ATOM 891 N HIS A 58 -1.886 5.543 6.223 1.00 0.00 N ATOM 892 CA HIS A 58 -0.946 6.644 6.094 1.00 0.00 C ATOM 893 C HIS A 58 -0.360 6.980 7.467 1.00 0.00 C ATOM 894 O HIS A 58 -1.092 7.338 8.388 1.00 0.00 O ATOM 895 CB HIS A 58 -1.609 7.847 5.421 1.00 0.00 C ATOM 896 CG HIS A 58 -0.662 8.688 4.598 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.080 9.725 5.135 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.345 8.633 3.272 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.807 10.264 4.167 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.542 9.586 3.013 1.00 0.00 N ATOM 0 H HIS A 58 -2.868 5.813 6.172 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.120 6.349 5.447 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.416 7.493 4.779 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.064 8.475 6.188 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.747 7.933 2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.490 11.094 4.273 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.957 9.780 2.102 1.00 0.00 H new ATOM 908 N HIS A 59 0.956 6.853 7.560 1.00 0.00 N ATOM 909 CA HIS A 59 1.649 7.139 8.804 1.00 0.00 C ATOM 910 C HIS A 59 1.474 8.617 9.161 1.00 0.00 C ATOM 911 O HIS A 59 1.096 8.947 10.284 1.00 0.00 O ATOM 912 CB HIS A 59 3.118 6.721 8.716 1.00 0.00 C ATOM 913 CG HIS A 59 3.472 5.533 9.578 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.769 5.250 9.970 1.00 0.00 N ATOM 915 CD2 HIS A 59 2.685 4.560 10.121 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.751 4.154 10.713 1.00 0.00 C ATOM 917 NE2 HIS A 59 3.459 3.727 10.805 1.00 0.00 N ATOM 0 H HIS A 59 1.560 6.556 6.794 1.00 0.00 H new ATOM 0 HA HIS A 59 1.212 6.551 9.611 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.357 6.488 7.678 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.743 7.566 9.005 1.00 0.00 H new ATOM 0 HD2 HIS A 59 1.613 4.481 10.013 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.609 3.681 11.167 1.00 0.00 H new ATOM 0 HE2 HIS A 59 3.140 2.903 11.315 1.00 0.00 H new ATOM 925 N THR A 60 1.757 9.466 8.185 1.00 0.00 N ATOM 926 CA THR A 60 1.635 10.901 8.382 1.00 0.00 C ATOM 927 C THR A 60 0.174 11.283 8.630 1.00 0.00 C ATOM 928 O THR A 60 -0.171 11.764 9.708 1.00 0.00 O ATOM 929 CB THR A 60 2.248 11.599 7.166 1.00 0.00 C ATOM 930 OG1 THR A 60 3.652 11.422 7.336 1.00 0.00 O ATOM 931 CG2 THR A 60 2.056 13.116 7.204 1.00 0.00 C ATOM 0 H THR A 60 2.071 9.188 7.255 1.00 0.00 H new ATOM 0 HA THR A 60 2.178 11.226 9.269 1.00 0.00 H new ATOM 0 HB THR A 60 1.803 11.200 6.255 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.128 11.843 6.590 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.509 13.562 6.319 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.991 13.348 7.222 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.531 13.521 8.098 1.00 0.00 H new ATOM 939 N SER A 61 -0.644 11.054 7.613 1.00 0.00 N ATOM 940 CA SER A 61 -2.060 11.368 7.707 1.00 0.00 C ATOM 941 C SER A 61 -2.684 10.621 8.888 1.00 0.00 C ATOM 942 O SER A 61 -3.248 11.239 9.789 1.00 0.00 O ATOM 943 CB SER A 61 -2.790 11.015 6.410 1.00 0.00 C ATOM 944 OG SER A 61 -3.223 12.177 5.708 1.00 0.00 O ATOM 0 H SER A 61 -0.354 10.655 6.720 1.00 0.00 H new ATOM 0 HA SER A 61 -2.162 12.441 7.869 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.130 10.430 5.770 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.651 10.387 6.638 1.00 0.00 H new ATOM 0 HG SER A 61 -3.684 11.910 4.885 1.00 0.00 H new ATOM 950 N GLY A 62 -2.563 9.303 8.844 1.00 0.00 N ATOM 951 CA GLY A 62 -3.108 8.465 9.898 1.00 0.00 C ATOM 952 C GLY A 62 -4.484 7.920 9.509 1.00 0.00 C ATOM 953 O GLY A 62 -5.226 7.432 10.361 1.00 0.00 O ATOM 0 H GLY A 62 -2.095 8.794 8.094 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.428 7.637 10.097 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.188 9.041 10.820 1.00 0.00 H new ATOM 957 N GLN A 63 -4.783 8.021 8.222 1.00 0.00 N ATOM 958 CA GLN A 63 -6.056 7.544 7.710 1.00 0.00 C ATOM 959 C GLN A 63 -5.866 6.225 6.959 1.00 0.00 C ATOM 960 O GLN A 63 -4.752 5.711 6.873 1.00 0.00 O ATOM 961 CB GLN A 63 -6.715 8.595 6.814 1.00 0.00 C ATOM 962 CG GLN A 63 -6.696 9.973 7.479 1.00 0.00 C ATOM 963 CD GLN A 63 -6.668 11.087 6.431 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.534 11.194 5.578 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.628 11.909 6.542 1.00 0.00 N ATOM 0 H GLN A 63 -4.165 8.426 7.519 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.721 7.366 8.555 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.193 8.642 5.858 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.744 8.304 6.602 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.575 10.087 8.113 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.823 10.056 8.127 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.939 11.763 7.280 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.520 12.686 5.890 1.00 0.00 H new ATOM 974 N GLU A 64 -6.970 5.715 6.434 1.00 0.00 N ATOM 975 CA GLU A 64 -6.939 4.465 5.694 1.00 0.00 C ATOM 976 C GLU A 64 -7.649 4.628 4.348 1.00 0.00 C ATOM 977 O GLU A 64 -8.830 4.970 4.303 1.00 0.00 O ATOM 978 CB GLU A 64 -7.560 3.329 6.508 1.00 0.00 C ATOM 979 CG GLU A 64 -6.859 3.175 7.859 1.00 0.00 C ATOM 980 CD GLU A 64 -7.809 2.595 8.908 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.912 3.166 9.052 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.412 1.594 9.542 1.00 0.00 O ATOM 0 H GLU A 64 -7.892 6.145 6.506 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.898 4.203 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.620 3.527 6.665 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.489 2.396 5.949 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.991 2.524 7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.490 4.145 8.194 1.00 0.00 H new ATOM 989 N GLY A 65 -6.900 4.374 3.285 1.00 0.00 N ATOM 990 CA GLY A 65 -7.443 4.488 1.943 1.00 0.00 C ATOM 991 C GLY A 65 -6.880 3.398 1.029 1.00 0.00 C ATOM 992 O GLY A 65 -6.052 2.593 1.454 1.00 0.00 O ATOM 0 H GLY A 65 -5.921 4.090 3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.530 4.412 1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.206 5.470 1.533 1.00 0.00 H new ATOM 996 N LEU A 66 -7.351 3.406 -0.210 1.00 0.00 N ATOM 997 CA LEU A 66 -6.904 2.428 -1.187 1.00 0.00 C ATOM 998 C LEU A 66 -5.694 2.983 -1.941 1.00 0.00 C ATOM 999 O LEU A 66 -5.673 4.155 -2.312 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.061 2.016 -2.099 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.258 1.358 -1.410 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.439 1.223 -2.372 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.864 0.013 -0.794 1.00 0.00 C ATOM 0 H LEU A 66 -8.038 4.074 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.578 1.514 -0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.413 2.902 -2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.677 1.327 -2.851 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.580 2.005 -0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.276 0.752 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.738 2.211 -2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.146 0.609 -3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.733 -0.434 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.501 -0.653 -1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.077 0.167 -0.056 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.715 2.114 -2.145 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.504 2.502 -2.848 1.00 0.00 C ATOM 1017 C LEU A 67 -3.363 1.658 -4.117 1.00 0.00 C ATOM 1018 O LEU A 67 -3.904 0.556 -4.196 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.293 2.418 -1.916 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.534 3.726 -1.684 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.537 3.584 -0.532 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.859 4.204 -2.971 1.00 0.00 C ATOM 0 H LEU A 67 -4.736 1.142 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.564 3.544 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.628 2.039 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.597 1.684 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.253 4.492 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.011 4.528 -0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.071 3.323 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.182 2.800 -0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.327 5.135 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.154 3.447 -3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.615 4.370 -3.738 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.634 2.208 -5.077 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.416 1.520 -6.337 1.00 0.00 C ATOM 1036 C ALA A 68 -1.351 0.437 -6.145 1.00 0.00 C ATOM 1037 O ALA A 68 -0.222 0.734 -5.759 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.026 2.535 -7.413 1.00 0.00 C ATOM 0 H ALA A 68 -2.187 3.122 -5.007 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.331 1.029 -6.668 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -1.862 2.018 -8.359 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -2.827 3.265 -7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.110 3.046 -7.116 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.750 -0.796 -6.422 1.00 0.00 N ATOM 1045 CA ALA A 69 -0.845 -1.923 -6.284 1.00 0.00 C ATOM 1046 C ALA A 69 0.349 -1.731 -7.221 1.00 0.00 C ATOM 1047 O ALA A 69 1.392 -2.358 -7.040 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.602 -3.223 -6.563 1.00 0.00 C ATOM 0 H ALA A 69 -2.688 -1.038 -6.741 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.459 -1.982 -5.266 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.923 -4.069 -6.459 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.422 -3.327 -5.852 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.002 -3.201 -7.577 1.00 0.00 H new ATOM 1054 N GLY A 70 0.157 -0.862 -8.202 1.00 0.00 N ATOM 1055 CA GLY A 70 1.205 -0.579 -9.168 1.00 0.00 C ATOM 1056 C GLY A 70 1.946 0.711 -8.811 1.00 0.00 C ATOM 1057 O GLY A 70 2.916 1.078 -9.473 1.00 0.00 O ATOM 0 H GLY A 70 -0.709 -0.344 -8.349 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.909 -1.410 -9.200 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.772 -0.490 -10.164 1.00 0.00 H new ATOM 1061 N ALA A 71 1.462 1.364 -7.765 1.00 0.00 N ATOM 1062 CA ALA A 71 2.066 2.606 -7.312 1.00 0.00 C ATOM 1063 C ALA A 71 2.703 2.386 -5.939 1.00 0.00 C ATOM 1064 O ALA A 71 2.925 3.340 -5.194 1.00 0.00 O ATOM 1065 CB ALA A 71 1.009 3.712 -7.295 1.00 0.00 C ATOM 0 H ALA A 71 0.658 1.056 -7.218 1.00 0.00 H new ATOM 0 HA ALA A 71 2.855 2.921 -7.995 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.462 4.643 -6.955 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.609 3.849 -8.300 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.202 3.433 -6.618 1.00 0.00 H new ATOM 1071 N LEU A 72 2.979 1.124 -5.645 1.00 0.00 N ATOM 1072 CA LEU A 72 3.586 0.768 -4.374 1.00 0.00 C ATOM 1073 C LEU A 72 4.947 0.117 -4.628 1.00 0.00 C ATOM 1074 O LEU A 72 5.153 -0.515 -5.663 1.00 0.00 O ATOM 1075 CB LEU A 72 2.634 -0.101 -3.550 1.00 0.00 C ATOM 1076 CG LEU A 72 1.466 0.630 -2.883 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.427 -0.362 -2.357 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.965 1.573 -1.786 1.00 0.00 C ATOM 0 H LEU A 72 2.793 0.336 -6.265 1.00 0.00 H new ATOM 0 HA LEU A 72 3.766 1.661 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.228 -0.877 -4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.212 -0.604 -2.775 1.00 0.00 H new ATOM 0 HG LEU A 72 0.972 1.244 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.392 0.183 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.040 -0.957 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.892 -1.021 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.116 2.080 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.497 0.999 -1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.638 2.312 -2.220 1.00 0.00 H new ATOM 1090 N ARG A 73 5.841 0.293 -3.666 1.00 0.00 N ATOM 1091 CA ARG A 73 7.177 -0.269 -3.773 1.00 0.00 C ATOM 1092 C ARG A 73 7.672 -0.725 -2.400 1.00 0.00 C ATOM 1093 O ARG A 73 7.058 -0.416 -1.380 1.00 0.00 O ATOM 1094 CB ARG A 73 8.160 0.752 -4.349 1.00 0.00 C ATOM 1095 CG ARG A 73 8.345 1.934 -3.395 1.00 0.00 C ATOM 1096 CD ARG A 73 9.804 2.059 -2.953 1.00 0.00 C ATOM 1097 NE ARG A 73 10.195 3.485 -2.895 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.612 4.193 -3.953 1.00 0.00 C ATOM 1099 NH1 ARG A 73 10.695 3.613 -5.157 1.00 0.00 N ATOM 1100 NH2 ARG A 73 10.946 5.483 -3.806 1.00 0.00 N ATOM 0 H ARG A 73 5.666 0.817 -2.808 1.00 0.00 H new ATOM 0 HA ARG A 73 7.124 -1.124 -4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.122 0.273 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.795 1.111 -5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.030 2.855 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.706 1.804 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.937 1.597 -1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.450 1.524 -3.649 1.00 0.00 H new ATOM 0 HE ARG A 73 10.144 3.958 -1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.441 2.632 -5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.013 4.153 -5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 73 10.883 5.925 -2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.264 6.023 -4.611 1.00 0.00 H new ATOM 1114 N GLU A 74 8.779 -1.454 -2.417 1.00 0.00 N ATOM 1115 CA GLU A 74 9.364 -1.956 -1.185 1.00 0.00 C ATOM 1116 C GLU A 74 10.349 -0.935 -0.611 1.00 0.00 C ATOM 1117 O GLU A 74 11.383 -0.657 -1.217 1.00 0.00 O ATOM 1118 CB GLU A 74 10.044 -3.307 -1.412 1.00 0.00 C ATOM 1119 CG GLU A 74 9.984 -4.170 -0.151 1.00 0.00 C ATOM 1120 CD GLU A 74 11.106 -5.210 -0.144 1.00 0.00 C ATOM 1121 OE1 GLU A 74 12.268 -4.792 -0.333 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.776 -6.400 0.051 1.00 0.00 O ATOM 0 H GLU A 74 9.286 -1.709 -3.265 1.00 0.00 H new ATOM 0 HA GLU A 74 8.564 -2.107 -0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.559 -3.828 -2.237 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.083 -3.151 -1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.066 -3.536 0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.018 -4.672 -0.095 1.00 0.00 H new ATOM 1129 N ARG A 75 9.993 -0.406 0.550 1.00 0.00 N ATOM 1130 CA ARG A 75 10.833 0.577 1.213 1.00 0.00 C ATOM 1131 C ARG A 75 12.265 0.053 1.340 1.00 0.00 C ATOM 1132 O ARG A 75 12.517 -0.904 2.070 1.00 0.00 O ATOM 1133 CB ARG A 75 10.295 0.913 2.605 1.00 0.00 C ATOM 1134 CG ARG A 75 11.048 2.097 3.214 1.00 0.00 C ATOM 1135 CD ARG A 75 10.783 2.202 4.717 1.00 0.00 C ATOM 1136 NE ARG A 75 11.697 3.195 5.324 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.920 3.305 6.641 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.297 2.483 7.496 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.765 4.237 7.102 1.00 0.00 N ATOM 0 H ARG A 75 9.134 -0.639 1.049 1.00 0.00 H new ATOM 0 HA ARG A 75 10.826 1.482 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.232 1.148 2.541 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.391 0.043 3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.117 1.982 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 75 10.741 3.020 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.748 2.494 4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.924 1.229 5.188 1.00 0.00 H new ATOM 0 HE ARG A 75 12.188 3.836 4.701 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.653 1.774 7.145 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.466 2.566 8.498 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.239 4.863 6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.935 4.321 8.104 1.00 0.00 H new