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 170:sc= -0.451 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.936 K(o=-1.4,f=2.1) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 20 CYS SG : rot -133:sc= 0.848 USER MOD Single : A 22 THR OG1 : rot 163:sc= 1.72 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 13:sc= 0.487 USER MOD Single : A 26 HIS : no HD1:sc= -2.04 K(o=-2,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0101 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= -4.92! C(o=-4.9!,f=-11!) USER MOD Single : A 59 HIS : no HD1:sc= -0.0341 X(o=-0.034,f=-0.52) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.600 -8.609 -1.059 1.00 0.00 N ATOM 184 CA TRP A 14 2.898 -8.012 0.232 1.00 0.00 C ATOM 185 C TRP A 14 1.798 -8.430 1.211 1.00 0.00 C ATOM 186 O TRP A 14 0.617 -8.406 0.870 1.00 0.00 O ATOM 187 CB TRP A 14 3.047 -6.494 0.114 1.00 0.00 C ATOM 188 CG TRP A 14 4.248 -6.050 -0.723 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.518 -6.469 -0.631 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.241 -5.079 -1.790 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.326 -5.841 -1.557 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.525 -4.969 -2.284 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.184 -4.318 -2.321 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.872 -4.108 -3.332 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.548 -3.462 -3.367 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.836 -3.340 -3.876 1.00 0.00 C ATOM 0 HA TRP A 14 3.856 -8.369 0.610 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.138 -6.083 -0.326 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.137 -6.069 1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.865 -7.205 0.079 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.327 -5.990 -1.684 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.172 -4.389 -1.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.885 -4.040 -3.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.774 -2.853 -3.810 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.036 -2.656 -4.687 1.00 0.00 H new ATOM 207 N ALA A 15 2.227 -8.804 2.408 1.00 0.00 N ATOM 208 CA ALA A 15 1.293 -9.226 3.438 1.00 0.00 C ATOM 209 C ALA A 15 0.859 -8.009 4.257 1.00 0.00 C ATOM 210 O ALA A 15 1.403 -6.919 4.091 1.00 0.00 O ATOM 211 CB ALA A 15 1.943 -10.309 4.303 1.00 0.00 C ATOM 0 H ALA A 15 3.208 -8.823 2.687 1.00 0.00 H new ATOM 0 HA ALA A 15 0.398 -9.658 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.243 -10.626 5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.206 -11.163 3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.843 -9.910 4.770 1.00 0.00 H new ATOM 217 N PRO A 16 -0.144 -8.243 5.146 1.00 0.00 N ATOM 218 CA PRO A 16 -0.658 -7.178 5.991 1.00 0.00 C ATOM 219 C PRO A 16 0.319 -6.857 7.124 1.00 0.00 C ATOM 220 O PRO A 16 0.590 -7.705 7.973 1.00 0.00 O ATOM 221 CB PRO A 16 -2.001 -7.686 6.490 1.00 0.00 C ATOM 222 CG PRO A 16 -1.979 -9.192 6.286 1.00 0.00 C ATOM 223 CD PRO A 16 -0.812 -9.521 5.369 1.00 0.00 C ATOM 0 HA PRO A 16 -0.777 -6.236 5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.147 -7.436 7.541 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.821 -7.229 5.937 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.870 -9.705 7.241 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.917 -9.532 5.847 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.139 -10.245 5.829 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.156 -9.957 4.431 1.00 0.00 H new ATOM 231 N GLY A 17 0.820 -5.631 7.101 1.00 0.00 N ATOM 232 CA GLY A 17 1.761 -5.188 8.115 1.00 0.00 C ATOM 233 C GLY A 17 3.098 -4.788 7.487 1.00 0.00 C ATOM 234 O GLY A 17 4.006 -4.341 8.185 1.00 0.00 O ATOM 0 H GLY A 17 0.592 -4.930 6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.343 -4.341 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.920 -5.985 8.841 1.00 0.00 H new ATOM 238 N THR A 18 3.175 -4.964 6.176 1.00 0.00 N ATOM 239 CA THR A 18 4.385 -4.627 5.446 1.00 0.00 C ATOM 240 C THR A 18 4.406 -3.135 5.108 1.00 0.00 C ATOM 241 O THR A 18 3.360 -2.534 4.869 1.00 0.00 O ATOM 242 CB THR A 18 4.460 -5.531 4.213 1.00 0.00 C ATOM 243 OG1 THR A 18 4.689 -6.831 4.750 1.00 0.00 O ATOM 244 CG2 THR A 18 5.701 -5.256 3.361 1.00 0.00 C ATOM 0 H THR A 18 2.419 -5.336 5.601 1.00 0.00 H new ATOM 0 HA THR A 18 5.274 -4.803 6.051 1.00 0.00 H new ATOM 0 HB THR A 18 3.565 -5.393 3.606 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.749 -7.481 4.019 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.706 -5.924 2.499 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.685 -4.221 3.018 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.597 -5.427 3.958 1.00 0.00 H new ATOM 252 N GLN A 19 5.609 -2.581 5.097 1.00 0.00 N ATOM 253 CA GLN A 19 5.780 -1.170 4.792 1.00 0.00 C ATOM 254 C GLN A 19 6.068 -0.981 3.302 1.00 0.00 C ATOM 255 O GLN A 19 7.099 -1.430 2.803 1.00 0.00 O ATOM 256 CB GLN A 19 6.889 -0.555 5.648 1.00 0.00 C ATOM 257 CG GLN A 19 6.472 -0.484 7.118 1.00 0.00 C ATOM 258 CD GLN A 19 7.668 -0.146 8.011 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.600 -0.919 8.163 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.589 1.048 8.592 1.00 0.00 N ATOM 0 H GLN A 19 6.475 -3.083 5.294 1.00 0.00 H new ATOM 0 HA GLN A 19 4.852 -0.651 5.031 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.798 -1.149 5.553 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.122 0.446 5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.695 0.270 7.243 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.043 -1.438 7.425 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.780 1.646 8.422 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.337 1.366 9.208 1.00 0.00 H new ATOM 269 N CYS A 20 5.139 -0.315 2.632 1.00 0.00 N ATOM 270 CA CYS A 20 5.281 -0.061 1.208 1.00 0.00 C ATOM 271 C CYS A 20 5.480 1.443 1.006 1.00 0.00 C ATOM 272 O CYS A 20 4.989 2.249 1.794 1.00 0.00 O ATOM 273 CB CYS A 20 4.082 -0.588 0.418 1.00 0.00 C ATOM 274 SG CYS A 20 3.972 -2.407 0.587 1.00 0.00 S ATOM 0 H CYS A 20 4.285 0.056 3.049 1.00 0.00 H new ATOM 0 HA CYS A 20 6.150 -0.597 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.165 -0.125 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.181 -0.317 -0.633 1.00 0.00 H new ATOM 0 HG CYS A 20 3.782 -2.941 -0.583 1.00 0.00 H new ATOM 280 N ILE A 21 6.203 1.774 -0.053 1.00 0.00 N ATOM 281 CA ILE A 21 6.474 3.166 -0.369 1.00 0.00 C ATOM 282 C ILE A 21 5.818 3.519 -1.705 1.00 0.00 C ATOM 283 O ILE A 21 5.635 2.652 -2.559 1.00 0.00 O ATOM 284 CB ILE A 21 7.979 3.441 -0.331 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.632 2.754 0.870 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.262 4.945 -0.355 1.00 0.00 C ATOM 287 CD1 ILE A 21 7.864 3.056 2.159 1.00 0.00 C ATOM 0 H ILE A 21 6.610 1.102 -0.704 1.00 0.00 H new ATOM 0 HA ILE A 21 6.035 3.820 0.384 1.00 0.00 H new ATOM 0 HB ILE A 21 8.427 3.014 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.663 1.677 0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.664 3.091 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.339 5.113 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.851 5.378 -1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.799 5.416 0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.349 2.556 2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.856 4.132 2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.840 2.696 2.065 1.00 0.00 H new ATOM 299 N THR A 22 5.483 4.793 -1.846 1.00 0.00 N ATOM 300 CA THR A 22 4.852 5.271 -3.064 1.00 0.00 C ATOM 301 C THR A 22 5.909 5.594 -4.121 1.00 0.00 C ATOM 302 O THR A 22 6.906 6.252 -3.826 1.00 0.00 O ATOM 303 CB THR A 22 3.969 6.467 -2.701 1.00 0.00 C ATOM 304 OG1 THR A 22 4.770 7.229 -1.801 1.00 0.00 O ATOM 305 CG2 THR A 22 2.751 6.065 -1.867 1.00 0.00 C ATOM 0 H THR A 22 5.637 5.509 -1.136 1.00 0.00 H new ATOM 0 HA THR A 22 4.218 4.504 -3.508 1.00 0.00 H new ATOM 0 HB THR A 22 3.636 6.962 -3.613 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.405 8.135 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.159 6.951 -1.637 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.142 5.358 -2.430 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.083 5.600 -0.939 1.00 0.00 H new ATOM 313 N LYS A 23 5.655 5.117 -5.331 1.00 0.00 N ATOM 314 CA LYS A 23 6.573 5.348 -6.434 1.00 0.00 C ATOM 315 C LYS A 23 6.372 6.766 -6.971 1.00 0.00 C ATOM 316 O LYS A 23 7.245 7.306 -7.649 1.00 0.00 O ATOM 317 CB LYS A 23 6.416 4.259 -7.497 1.00 0.00 C ATOM 318 CG LYS A 23 7.118 2.969 -7.069 1.00 0.00 C ATOM 319 CD LYS A 23 6.433 1.743 -7.677 1.00 0.00 C ATOM 320 CE LYS A 23 6.746 1.624 -9.169 1.00 0.00 C ATOM 321 NZ LYS A 23 7.136 0.237 -9.508 1.00 0.00 N ATOM 0 H LYS A 23 4.827 4.572 -5.572 1.00 0.00 H new ATOM 0 HA LYS A 23 7.606 5.281 -6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.358 4.062 -7.667 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.831 4.607 -8.443 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.162 2.998 -7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.112 2.891 -5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.764 0.843 -7.159 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.355 1.815 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.874 1.916 -9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.551 2.309 -9.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.345 0.174 -10.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.981 -0.029 -8.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.356 -0.410 -9.274 1.00 0.00 H new ATOM 335 N CYS A 24 5.217 7.329 -6.648 1.00 0.00 N ATOM 336 CA CYS A 24 4.890 8.674 -7.090 1.00 0.00 C ATOM 337 C CYS A 24 4.071 9.355 -5.992 1.00 0.00 C ATOM 338 O CYS A 24 3.793 8.752 -4.956 1.00 0.00 O ATOM 339 CB CYS A 24 4.152 8.665 -8.430 1.00 0.00 C ATOM 340 SG CYS A 24 5.297 8.178 -9.772 1.00 0.00 S ATOM 0 H CYS A 24 4.496 6.878 -6.085 1.00 0.00 H new ATOM 0 HA CYS A 24 5.808 9.237 -7.259 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.312 7.971 -8.387 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.739 9.653 -8.634 1.00 0.00 H new ATOM 0 HG CYS A 24 6.390 7.698 -9.257 1.00 0.00 H new ATOM 346 N GLU A 25 3.708 10.601 -6.256 1.00 0.00 N ATOM 347 CA GLU A 25 2.926 11.370 -5.303 1.00 0.00 C ATOM 348 C GLU A 25 1.483 11.513 -5.792 1.00 0.00 C ATOM 349 O GLU A 25 1.244 11.696 -6.984 1.00 0.00 O ATOM 350 CB GLU A 25 3.559 12.741 -5.055 1.00 0.00 C ATOM 351 CG GLU A 25 3.429 13.637 -6.288 1.00 0.00 C ATOM 352 CD GLU A 25 4.611 14.601 -6.393 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.753 14.120 -6.229 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.347 15.799 -6.634 1.00 0.00 O ATOM 0 H GLU A 25 3.941 11.097 -7.116 1.00 0.00 H new ATOM 0 HA GLU A 25 2.916 10.833 -4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.077 13.219 -4.202 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.612 12.619 -4.800 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.377 13.021 -7.186 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.498 14.202 -6.235 1.00 0.00 H new ATOM 361 N HIS A 26 0.560 11.423 -4.846 1.00 0.00 N ATOM 362 CA HIS A 26 -0.853 11.539 -5.165 1.00 0.00 C ATOM 363 C HIS A 26 -1.463 12.699 -4.377 1.00 0.00 C ATOM 364 O HIS A 26 -1.677 12.590 -3.170 1.00 0.00 O ATOM 365 CB HIS A 26 -1.575 10.212 -4.924 1.00 0.00 C ATOM 366 CG HIS A 26 -2.616 9.881 -5.967 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.474 10.219 -7.301 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.814 9.239 -5.857 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.545 9.795 -7.956 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.375 9.189 -7.060 1.00 0.00 N ATOM 0 H HIS A 26 0.763 11.271 -3.858 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.974 11.763 -6.225 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.838 9.409 -4.894 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.053 10.243 -3.945 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.235 8.839 -4.946 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.728 9.909 -9.014 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.278 8.767 -7.278 1.00 0.00 H new ATOM 378 N THR A 27 -1.727 13.784 -5.090 1.00 0.00 N ATOM 379 CA THR A 27 -2.309 14.963 -4.472 1.00 0.00 C ATOM 380 C THR A 27 -3.835 14.915 -4.564 1.00 0.00 C ATOM 381 O THR A 27 -4.529 15.245 -3.603 1.00 0.00 O ATOM 382 CB THR A 27 -1.699 16.197 -5.140 1.00 0.00 C ATOM 383 OG1 THR A 27 -1.970 16.011 -6.527 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.171 16.212 -5.057 1.00 0.00 C ATOM 0 H THR A 27 -1.548 13.871 -6.090 1.00 0.00 H new ATOM 0 HA THR A 27 -2.080 15.005 -3.407 1.00 0.00 H new ATOM 0 HB THR A 27 -2.097 17.097 -4.672 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.610 16.768 -7.035 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.211 17.108 -5.546 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.137 16.210 -4.011 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.229 15.329 -5.555 1.00 0.00 H new ATOM 392 N ARG A 28 -4.314 14.500 -5.728 1.00 0.00 N ATOM 393 CA ARG A 28 -5.745 14.405 -5.957 1.00 0.00 C ATOM 394 C ARG A 28 -6.132 12.966 -6.307 1.00 0.00 C ATOM 395 O ARG A 28 -6.119 12.582 -7.475 1.00 0.00 O ATOM 396 CB ARG A 28 -6.185 15.333 -7.091 1.00 0.00 C ATOM 397 CG ARG A 28 -6.586 16.707 -6.551 1.00 0.00 C ATOM 398 CD ARG A 28 -6.915 17.671 -7.692 1.00 0.00 C ATOM 399 NE ARG A 28 -7.281 18.997 -7.146 1.00 0.00 N ATOM 400 CZ ARG A 28 -7.868 19.967 -7.860 1.00 0.00 C ATOM 401 NH1 ARG A 28 -8.159 19.766 -9.152 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.164 21.139 -7.281 1.00 0.00 N ATOM 0 H ARG A 28 -3.736 14.226 -6.522 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.248 14.708 -5.039 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.374 15.444 -7.810 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.025 14.888 -7.624 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.451 16.606 -5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.775 17.115 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.057 17.767 -8.357 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.737 17.275 -8.288 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.073 19.184 -6.165 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.934 18.874 -9.593 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.606 20.505 -9.695 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.942 21.292 -6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.611 21.878 -7.824 1.00 0.00 H new ATOM 416 N PRO A 29 -6.476 12.189 -5.244 1.00 0.00 N ATOM 417 CA PRO A 29 -6.865 10.802 -5.427 1.00 0.00 C ATOM 418 C PRO A 29 -8.279 10.700 -6.003 1.00 0.00 C ATOM 419 O PRO A 29 -8.974 11.707 -6.133 1.00 0.00 O ATOM 420 CB PRO A 29 -6.738 10.173 -4.049 1.00 0.00 C ATOM 421 CG PRO A 29 -6.733 11.329 -3.062 1.00 0.00 C ATOM 422 CD PRO A 29 -6.502 12.610 -3.847 1.00 0.00 C ATOM 0 HA PRO A 29 -6.236 10.280 -6.148 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.568 9.494 -3.851 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.822 9.588 -3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.680 11.376 -2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.950 11.191 -2.317 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.297 13.334 -3.666 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.565 13.087 -3.560 1.00 0.00 H new ATOM 430 N LYS A 30 -8.663 9.476 -6.333 1.00 0.00 N ATOM 431 CA LYS A 30 -9.981 9.230 -6.892 1.00 0.00 C ATOM 432 C LYS A 30 -11.041 9.847 -5.978 1.00 0.00 C ATOM 433 O LYS A 30 -10.721 10.353 -4.903 1.00 0.00 O ATOM 434 CB LYS A 30 -10.185 7.735 -7.148 1.00 0.00 C ATOM 435 CG LYS A 30 -10.281 7.443 -8.646 1.00 0.00 C ATOM 436 CD LYS A 30 -11.061 6.152 -8.904 1.00 0.00 C ATOM 437 CE LYS A 30 -10.132 5.038 -9.389 1.00 0.00 C ATOM 438 NZ LYS A 30 -10.912 3.832 -9.747 1.00 0.00 N ATOM 0 H LYS A 30 -8.084 8.643 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.078 9.712 -7.865 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.357 7.172 -6.717 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.094 7.398 -6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.771 8.275 -9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.280 7.358 -9.068 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.564 5.838 -7.990 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.836 6.334 -9.648 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.564 5.381 -10.254 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.410 4.793 -8.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.266 3.085 -10.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.435 3.496 -8.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.584 4.066 -10.506 1.00 0.00 H new ATOM 452 N PRO A 31 -12.315 9.784 -6.450 1.00 0.00 N ATOM 453 CA PRO A 31 -13.424 10.331 -5.687 1.00 0.00 C ATOM 454 C PRO A 31 -13.779 9.422 -4.508 1.00 0.00 C ATOM 455 O PRO A 31 -14.652 8.563 -4.623 1.00 0.00 O ATOM 456 CB PRO A 31 -14.558 10.474 -6.689 1.00 0.00 C ATOM 457 CG PRO A 31 -14.196 9.575 -7.860 1.00 0.00 C ATOM 458 CD PRO A 31 -12.732 9.192 -7.718 1.00 0.00 C ATOM 0 HA PRO A 31 -13.188 11.293 -5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.509 10.176 -6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.666 11.510 -7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.825 8.685 -7.866 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.366 10.092 -8.805 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.605 8.109 -7.710 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.140 9.577 -8.548 1.00 0.00 H new ATOM 466 N GLY A 32 -13.085 9.644 -3.402 1.00 0.00 N ATOM 467 CA GLY A 32 -13.316 8.856 -2.203 1.00 0.00 C ATOM 468 C GLY A 32 -12.081 8.028 -1.845 1.00 0.00 C ATOM 469 O GLY A 32 -12.171 7.074 -1.073 1.00 0.00 O ATOM 0 H GLY A 32 -12.362 10.358 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.569 9.516 -1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.169 8.195 -2.357 1.00 0.00 H new ATOM 473 N GLU A 33 -10.956 8.422 -2.422 1.00 0.00 N ATOM 474 CA GLU A 33 -9.704 7.728 -2.173 1.00 0.00 C ATOM 475 C GLU A 33 -8.809 8.560 -1.252 1.00 0.00 C ATOM 476 O GLU A 33 -9.142 9.697 -0.919 1.00 0.00 O ATOM 477 CB GLU A 33 -8.987 7.403 -3.485 1.00 0.00 C ATOM 478 CG GLU A 33 -9.549 6.127 -4.115 1.00 0.00 C ATOM 479 CD GLU A 33 -9.469 4.952 -3.138 1.00 0.00 C ATOM 480 OE1 GLU A 33 -8.701 5.078 -2.160 1.00 0.00 O ATOM 481 OE2 GLU A 33 -10.178 3.954 -3.391 1.00 0.00 O ATOM 0 H GLU A 33 -10.885 9.213 -3.062 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.928 6.785 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.098 8.235 -4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.920 7.282 -3.300 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.586 6.289 -4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.993 5.889 -5.022 1.00 0.00 H new ATOM 488 N LEU A 34 -7.692 7.961 -0.865 1.00 0.00 N ATOM 489 CA LEU A 34 -6.748 8.633 0.011 1.00 0.00 C ATOM 490 C LEU A 34 -5.650 9.284 -0.832 1.00 0.00 C ATOM 491 O LEU A 34 -5.378 8.846 -1.949 1.00 0.00 O ATOM 492 CB LEU A 34 -6.217 7.664 1.070 1.00 0.00 C ATOM 493 CG LEU A 34 -4.894 8.053 1.732 1.00 0.00 C ATOM 494 CD1 LEU A 34 -5.124 9.043 2.876 1.00 0.00 C ATOM 495 CD2 LEU A 34 -4.125 6.813 2.192 1.00 0.00 C ATOM 0 H LEU A 34 -7.420 7.018 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.243 9.432 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.973 7.558 1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.095 6.684 0.609 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.276 8.557 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.168 9.303 3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.599 9.944 2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.770 8.588 3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.189 7.118 2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.726 6.259 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.912 6.178 1.332 1.00 0.00 H new ATOM 507 N ALA A 35 -5.050 10.321 -0.266 1.00 0.00 N ATOM 508 CA ALA A 35 -3.988 11.037 -0.952 1.00 0.00 C ATOM 509 C ALA A 35 -2.674 10.842 -0.192 1.00 0.00 C ATOM 510 O ALA A 35 -2.680 10.486 0.985 1.00 0.00 O ATOM 511 CB ALA A 35 -4.370 12.512 -1.086 1.00 0.00 C ATOM 0 H ALA A 35 -5.279 10.682 0.660 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.848 10.644 -1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.573 13.049 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.294 12.598 -1.658 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.516 12.942 -0.095 1.00 0.00 H new ATOM 517 N PHE A 36 -1.578 11.084 -0.897 1.00 0.00 N ATOM 518 CA PHE A 36 -0.260 10.940 -0.304 1.00 0.00 C ATOM 519 C PHE A 36 0.816 11.550 -1.204 1.00 0.00 C ATOM 520 O PHE A 36 0.546 11.898 -2.353 1.00 0.00 O ATOM 521 CB PHE A 36 0.004 9.440 -0.159 1.00 0.00 C ATOM 522 CG PHE A 36 -0.190 8.646 -1.452 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.789 8.636 -2.397 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.340 7.951 -1.657 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.609 7.899 -3.597 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.520 7.214 -2.858 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.542 7.204 -3.802 1.00 0.00 C ATOM 0 H PHE A 36 -1.576 11.379 -1.873 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.226 11.454 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.024 9.294 0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.660 9.037 0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.703 9.188 -2.234 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.117 7.959 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.386 7.890 -4.347 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.434 6.662 -3.021 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.679 6.644 -4.715 1.00 0.00 H new ATOM 537 N ARG A 37 2.014 11.662 -0.649 1.00 0.00 N ATOM 538 CA ARG A 37 3.132 12.224 -1.387 1.00 0.00 C ATOM 539 C ARG A 37 4.133 11.126 -1.752 1.00 0.00 C ATOM 540 O ARG A 37 3.996 9.985 -1.313 1.00 0.00 O ATOM 541 CB ARG A 37 3.845 13.303 -0.570 1.00 0.00 C ATOM 542 CG ARG A 37 3.080 14.628 -0.625 1.00 0.00 C ATOM 543 CD ARG A 37 3.232 15.291 -1.996 1.00 0.00 C ATOM 544 NE ARG A 37 4.110 16.478 -1.889 1.00 0.00 N ATOM 545 CZ ARG A 37 3.730 17.648 -1.358 1.00 0.00 C ATOM 546 NH1 ARG A 37 2.486 17.796 -0.883 1.00 0.00 N ATOM 547 NH2 ARG A 37 4.594 18.671 -1.303 1.00 0.00 N ATOM 0 H ARG A 37 2.235 11.373 0.304 1.00 0.00 H new ATOM 0 HA ARG A 37 2.735 12.676 -2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.940 12.977 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.855 13.446 -0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.025 14.452 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.450 15.299 0.151 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.652 14.581 -2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.254 15.585 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 37 5.064 16.400 -2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.828 17.018 -0.926 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.197 18.687 -0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.541 18.559 -1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.305 19.562 -0.899 1.00 0.00 H new ATOM 561 N LYS A 38 5.117 11.509 -2.552 1.00 0.00 N ATOM 562 CA LYS A 38 6.141 10.571 -2.981 1.00 0.00 C ATOM 563 C LYS A 38 6.984 10.156 -1.774 1.00 0.00 C ATOM 564 O LYS A 38 7.298 10.982 -0.918 1.00 0.00 O ATOM 565 CB LYS A 38 6.960 11.161 -4.130 1.00 0.00 C ATOM 566 CG LYS A 38 7.898 10.112 -4.731 1.00 0.00 C ATOM 567 CD LYS A 38 8.885 10.753 -5.708 1.00 0.00 C ATOM 568 CE LYS A 38 9.140 9.839 -6.908 1.00 0.00 C ATOM 569 NZ LYS A 38 10.188 10.411 -7.782 1.00 0.00 N ATOM 0 H LYS A 38 5.227 12.456 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 38 5.685 9.664 -3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.290 11.539 -4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.541 12.009 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.445 9.609 -3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.314 9.350 -5.247 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.492 11.710 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.826 10.960 -5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.446 8.852 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.218 9.707 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.349 9.778 -8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.882 11.343 -8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.071 10.514 -7.243 1.00 0.00 H new ATOM 583 N GLY A 39 7.328 8.877 -1.744 1.00 0.00 N ATOM 584 CA GLY A 39 8.129 8.342 -0.656 1.00 0.00 C ATOM 585 C GLY A 39 7.352 8.370 0.662 1.00 0.00 C ATOM 586 O GLY A 39 7.870 8.819 1.683 1.00 0.00 O ATOM 0 H GLY A 39 7.067 8.195 -2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.425 7.318 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.046 8.923 -0.554 1.00 0.00 H new ATOM 590 N ASP A 40 6.121 7.884 0.596 1.00 0.00 N ATOM 591 CA ASP A 40 5.267 7.847 1.772 1.00 0.00 C ATOM 592 C ASP A 40 5.275 6.434 2.358 1.00 0.00 C ATOM 593 O ASP A 40 5.270 5.451 1.618 1.00 0.00 O ATOM 594 CB ASP A 40 3.823 8.204 1.415 1.00 0.00 C ATOM 595 CG ASP A 40 2.765 7.644 2.367 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.011 7.709 3.591 1.00 0.00 O ATOM 597 OD2 ASP A 40 1.733 7.163 1.850 1.00 0.00 O ATOM 0 H ASP A 40 5.694 7.513 -0.253 1.00 0.00 H new ATOM 0 HA ASP A 40 5.650 8.572 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.729 9.290 1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.613 7.842 0.409 1.00 0.00 H new ATOM 602 N VAL A 41 5.286 6.377 3.682 1.00 0.00 N ATOM 603 CA VAL A 41 5.293 5.100 4.376 1.00 0.00 C ATOM 604 C VAL A 41 3.861 4.727 4.764 1.00 0.00 C ATOM 605 O VAL A 41 3.118 5.559 5.281 1.00 0.00 O ATOM 606 CB VAL A 41 6.241 5.163 5.575 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.147 3.887 6.415 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.681 5.418 5.124 1.00 0.00 C ATOM 0 H VAL A 41 5.290 7.194 4.292 1.00 0.00 H new ATOM 0 HA VAL A 41 5.668 4.312 3.723 1.00 0.00 H new ATOM 0 HB VAL A 41 5.934 6.001 6.201 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.831 3.957 7.261 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.127 3.767 6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.416 3.027 5.802 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.334 5.458 5.996 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.004 4.612 4.466 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.732 6.366 4.589 1.00 0.00 H new ATOM 618 N VAL A 42 3.518 3.475 4.500 1.00 0.00 N ATOM 619 CA VAL A 42 2.188 2.981 4.815 1.00 0.00 C ATOM 620 C VAL A 42 2.285 1.526 5.276 1.00 0.00 C ATOM 621 O VAL A 42 3.279 0.852 5.010 1.00 0.00 O ATOM 622 CB VAL A 42 1.262 3.167 3.611 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.135 4.646 3.240 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.744 2.341 2.417 1.00 0.00 C ATOM 0 H VAL A 42 4.138 2.788 4.071 1.00 0.00 H new ATOM 0 HA VAL A 42 1.752 3.553 5.634 1.00 0.00 H new ATOM 0 HB VAL A 42 0.272 2.806 3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.472 4.750 2.381 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.725 5.199 4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.118 5.044 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.069 2.491 1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.749 2.658 2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.758 1.285 2.687 1.00 0.00 H new ATOM 634 N THR A 43 1.240 1.084 5.960 1.00 0.00 N ATOM 635 CA THR A 43 1.195 -0.279 6.461 1.00 0.00 C ATOM 636 C THR A 43 0.035 -1.044 5.820 1.00 0.00 C ATOM 637 O THR A 43 -1.121 -0.639 5.938 1.00 0.00 O ATOM 638 CB THR A 43 1.115 -0.220 7.987 1.00 0.00 C ATOM 639 OG1 THR A 43 2.382 0.300 8.381 1.00 0.00 O ATOM 640 CG2 THR A 43 1.067 -1.609 8.626 1.00 0.00 C ATOM 0 H THR A 43 0.418 1.646 6.179 1.00 0.00 H new ATOM 0 HA THR A 43 2.096 -0.830 6.190 1.00 0.00 H new ATOM 0 HB THR A 43 0.231 0.345 8.282 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.416 0.373 9.358 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.011 -1.509 9.710 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.189 -2.145 8.265 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.967 -2.164 8.359 1.00 0.00 H new ATOM 648 N ILE A 44 0.383 -2.137 5.157 1.00 0.00 N ATOM 649 CA ILE A 44 -0.615 -2.963 4.499 1.00 0.00 C ATOM 650 C ILE A 44 -1.662 -3.404 5.523 1.00 0.00 C ATOM 651 O ILE A 44 -1.420 -4.318 6.310 1.00 0.00 O ATOM 652 CB ILE A 44 0.053 -4.126 3.762 1.00 0.00 C ATOM 653 CG1 ILE A 44 0.990 -3.615 2.666 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.991 -5.101 3.216 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.196 -3.051 1.485 1.00 0.00 C ATOM 0 H ILE A 44 1.342 -2.470 5.061 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.139 -2.390 3.734 1.00 0.00 H new ATOM 0 HB ILE A 44 0.665 -4.677 4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.643 -2.842 3.072 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.631 -4.427 2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.490 -5.918 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.580 -5.502 4.040 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.648 -4.579 2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.886 -2.695 0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.438 -3.833 1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.426 -2.224 1.827 1.00 0.00 H new ATOM 667 N LEU A 45 -2.804 -2.734 5.480 1.00 0.00 N ATOM 668 CA LEU A 45 -3.890 -3.046 6.394 1.00 0.00 C ATOM 669 C LEU A 45 -4.414 -4.452 6.096 1.00 0.00 C ATOM 670 O LEU A 45 -4.391 -5.324 6.963 1.00 0.00 O ATOM 671 CB LEU A 45 -4.968 -1.962 6.335 1.00 0.00 C ATOM 672 CG LEU A 45 -4.592 -0.608 6.942 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.591 0.474 6.528 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.453 -0.708 8.462 1.00 0.00 C ATOM 0 H LEU A 45 -3.001 -1.976 4.826 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.532 -3.051 7.423 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.242 -1.806 5.292 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.856 -2.333 6.846 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.618 -0.316 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.301 1.426 6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.597 0.567 5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.588 0.201 6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.185 0.268 8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.400 -1.033 8.893 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.675 -1.430 8.709 1.00 0.00 H new ATOM 686 N GLU A 46 -4.876 -4.628 4.867 1.00 0.00 N ATOM 687 CA GLU A 46 -5.405 -5.914 4.444 1.00 0.00 C ATOM 688 C GLU A 46 -4.850 -6.290 3.068 1.00 0.00 C ATOM 689 O GLU A 46 -4.617 -5.420 2.230 1.00 0.00 O ATOM 690 CB GLU A 46 -6.935 -5.899 4.432 1.00 0.00 C ATOM 691 CG GLU A 46 -7.499 -7.224 4.950 1.00 0.00 C ATOM 692 CD GLU A 46 -9.008 -7.123 5.182 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.729 -6.974 4.172 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.407 -7.198 6.364 1.00 0.00 O ATOM 0 H GLU A 46 -4.895 -3.902 4.151 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.086 -6.670 5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.299 -5.078 5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.293 -5.718 3.418 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.290 -8.018 4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.002 -7.496 5.881 1.00 0.00 H new ATOM 784 N TRP A 53 -5.288 -3.094 -6.195 1.00 0.00 N ATOM 785 CA TRP A 53 -5.473 -2.093 -5.158 1.00 0.00 C ATOM 786 C TRP A 53 -5.044 -2.709 -3.825 1.00 0.00 C ATOM 787 O TRP A 53 -5.169 -3.916 -3.626 1.00 0.00 O ATOM 788 CB TRP A 53 -6.914 -1.579 -5.143 1.00 0.00 C ATOM 789 CG TRP A 53 -7.232 -0.587 -6.264 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.824 -0.834 -7.441 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.951 0.828 -6.265 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.943 0.314 -8.198 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.396 1.357 -7.460 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.341 1.636 -5.289 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.278 2.712 -7.790 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.230 2.988 -5.635 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.673 3.535 -6.833 1.00 0.00 C ATOM 0 HA TRP A 53 -4.854 -1.217 -5.352 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.593 -2.428 -5.220 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.109 -1.101 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -8.165 -1.809 -7.757 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.356 0.384 -9.128 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.986 1.245 -4.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.634 3.102 -8.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.767 3.653 -4.920 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.551 4.591 -7.025 1.00 0.00 H new ATOM 808 N TYR A 54 -4.548 -1.851 -2.946 1.00 0.00 N ATOM 809 CA TYR A 54 -4.100 -2.295 -1.637 1.00 0.00 C ATOM 810 C TYR A 54 -4.487 -1.287 -0.554 1.00 0.00 C ATOM 811 O TYR A 54 -4.298 -0.083 -0.724 1.00 0.00 O ATOM 812 CB TYR A 54 -2.574 -2.377 -1.719 1.00 0.00 C ATOM 813 CG TYR A 54 -2.051 -3.702 -2.277 1.00 0.00 C ATOM 814 CD1 TYR A 54 -1.899 -4.790 -1.442 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.731 -3.809 -3.615 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.407 -6.038 -1.967 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.239 -5.056 -4.140 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.101 -6.109 -3.291 1.00 0.00 C ATOM 819 OH TYR A 54 -0.636 -7.287 -3.787 1.00 0.00 O ATOM 0 H TYR A 54 -4.446 -0.850 -3.115 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.557 -3.250 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.210 -1.562 -2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.158 -2.225 -0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.149 -4.706 -0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.850 -2.957 -4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.284 -6.897 -1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.985 -5.153 -5.185 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.460 -7.191 -4.746 1.00 0.00 H new ATOM 829 N ARG A 55 -5.021 -1.815 0.538 1.00 0.00 N ATOM 830 CA ARG A 55 -5.437 -0.976 1.649 1.00 0.00 C ATOM 831 C ARG A 55 -4.291 -0.814 2.649 1.00 0.00 C ATOM 832 O ARG A 55 -3.863 -1.785 3.272 1.00 0.00 O ATOM 833 CB ARG A 55 -6.650 -1.573 2.366 1.00 0.00 C ATOM 834 CG ARG A 55 -7.364 -0.514 3.209 1.00 0.00 C ATOM 835 CD ARG A 55 -7.998 -1.140 4.453 1.00 0.00 C ATOM 836 NE ARG A 55 -8.513 -0.079 5.347 1.00 0.00 N ATOM 837 CZ ARG A 55 -8.977 -0.298 6.585 1.00 0.00 C ATOM 838 NH1 ARG A 55 -8.992 -1.542 7.083 1.00 0.00 N ATOM 839 NH2 ARG A 55 -9.425 0.725 7.324 1.00 0.00 N ATOM 0 H ARG A 55 -5.175 -2.814 0.677 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.712 -0.002 1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.342 -1.987 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.331 -2.397 3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.654 0.258 3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.133 -0.026 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.809 -1.807 4.161 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.262 -1.746 4.981 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.515 0.880 4.999 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.650 -2.321 6.520 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.345 -1.710 8.025 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.413 1.672 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.778 0.557 8.266 1.00 0.00 H new ATOM 853 N VAL A 56 -3.825 0.421 2.772 1.00 0.00 N ATOM 854 CA VAL A 56 -2.736 0.723 3.686 1.00 0.00 C ATOM 855 C VAL A 56 -3.149 1.879 4.599 1.00 0.00 C ATOM 856 O VAL A 56 -4.231 2.443 4.443 1.00 0.00 O ATOM 857 CB VAL A 56 -1.457 1.010 2.898 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.211 -0.066 1.839 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.504 2.402 2.265 1.00 0.00 C ATOM 0 H VAL A 56 -4.182 1.224 2.254 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.523 -0.135 4.324 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.621 0.988 3.597 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.295 0.163 1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.112 -1.037 2.323 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.050 -0.091 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.583 2.581 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.354 2.464 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.609 3.154 3.047 1.00 0.00 H new ATOM 869 N LYS A 57 -2.265 2.197 5.533 1.00 0.00 N ATOM 870 CA LYS A 57 -2.523 3.276 6.472 1.00 0.00 C ATOM 871 C LYS A 57 -1.373 4.283 6.414 1.00 0.00 C ATOM 872 O LYS A 57 -0.216 3.922 6.625 1.00 0.00 O ATOM 873 CB LYS A 57 -2.782 2.717 7.872 1.00 0.00 C ATOM 874 CG LYS A 57 -3.128 3.838 8.855 1.00 0.00 C ATOM 875 CD LYS A 57 -2.450 3.610 10.207 1.00 0.00 C ATOM 876 CE LYS A 57 -2.850 4.694 11.210 1.00 0.00 C ATOM 877 NZ LYS A 57 -3.758 4.139 12.239 1.00 0.00 N ATOM 0 H LYS A 57 -1.369 1.726 5.660 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.431 3.813 6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.599 1.997 7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.900 2.181 8.222 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.814 4.797 8.444 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.208 3.888 8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.726 2.630 10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.367 3.609 10.080 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.959 5.104 11.686 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.340 5.516 10.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.020 4.888 12.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.616 3.769 11.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.277 3.370 12.748 1.00 0.00 H new ATOM 891 N HIS A 58 -1.731 5.526 6.127 1.00 0.00 N ATOM 892 CA HIS A 58 -0.742 6.588 6.039 1.00 0.00 C ATOM 893 C HIS A 58 -0.243 6.941 7.441 1.00 0.00 C ATOM 894 O HIS A 58 -1.036 7.263 8.324 1.00 0.00 O ATOM 895 CB HIS A 58 -1.308 7.795 5.289 1.00 0.00 C ATOM 896 CG HIS A 58 -0.254 8.695 4.690 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.551 9.520 5.456 1.00 0.00 N ATOM 898 CD2 HIS A 58 0.119 8.890 3.393 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.367 10.178 4.646 1.00 0.00 C ATOM 900 NE2 HIS A 58 1.098 9.786 3.367 1.00 0.00 N ATOM 0 H HIS A 58 -2.691 5.822 5.952 1.00 0.00 H new ATOM 0 HA HIS A 58 0.117 6.245 5.462 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.964 7.441 4.493 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.924 8.379 5.973 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.310 8.398 2.532 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.114 10.898 4.945 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.571 10.125 2.529 1.00 0.00 H new ATOM 908 N HIS A 59 1.070 6.870 7.602 1.00 0.00 N ATOM 909 CA HIS A 59 1.686 7.178 8.882 1.00 0.00 C ATOM 910 C HIS A 59 1.360 8.621 9.273 1.00 0.00 C ATOM 911 O HIS A 59 0.472 8.861 10.090 1.00 0.00 O ATOM 912 CB HIS A 59 3.189 6.900 8.843 1.00 0.00 C ATOM 913 CG HIS A 59 3.650 5.872 9.849 1.00 0.00 C ATOM 914 ND1 HIS A 59 4.373 4.747 9.495 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.483 5.812 11.202 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.624 4.048 10.592 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.071 4.709 11.649 1.00 0.00 N ATOM 0 H HIS A 59 1.725 6.604 6.867 1.00 0.00 H new ATOM 0 HA HIS A 59 1.276 6.527 9.654 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.460 6.561 7.843 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.725 7.832 9.020 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.961 6.539 11.807 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.171 3.118 10.641 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.104 4.406 12.622 1.00 0.00 H new ATOM 925 N THR A 60 2.096 9.544 8.672 1.00 0.00 N ATOM 926 CA THR A 60 1.897 10.957 8.948 1.00 0.00 C ATOM 927 C THR A 60 0.404 11.277 9.039 1.00 0.00 C ATOM 928 O THR A 60 -0.086 11.673 10.096 1.00 0.00 O ATOM 929 CB THR A 60 2.625 11.757 7.865 1.00 0.00 C ATOM 930 OG1 THR A 60 4.001 11.647 8.219 1.00 0.00 O ATOM 931 CG2 THR A 60 2.336 13.257 7.952 1.00 0.00 C ATOM 0 H THR A 60 2.831 9.341 7.995 1.00 0.00 H new ATOM 0 HA THR A 60 2.317 11.234 9.915 1.00 0.00 H new ATOM 0 HB THR A 60 2.333 11.388 6.882 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.546 12.136 7.568 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.876 13.778 7.162 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.266 13.429 7.834 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.659 13.634 8.922 1.00 0.00 H new ATOM 939 N SER A 61 -0.278 11.093 7.918 1.00 0.00 N ATOM 940 CA SER A 61 -1.706 11.357 7.859 1.00 0.00 C ATOM 941 C SER A 61 -2.420 10.629 8.999 1.00 0.00 C ATOM 942 O SER A 61 -3.040 11.262 9.852 1.00 0.00 O ATOM 943 CB SER A 61 -2.288 10.931 6.510 1.00 0.00 C ATOM 944 OG SER A 61 -2.714 12.050 5.736 1.00 0.00 O ATOM 0 H SER A 61 0.132 10.764 7.044 1.00 0.00 H new ATOM 0 HA SER A 61 -1.861 12.430 7.969 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.539 10.369 5.953 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.132 10.261 6.674 1.00 0.00 H new ATOM 0 HG SER A 61 -2.929 11.756 4.826 1.00 0.00 H new ATOM 950 N GLY A 62 -2.310 9.309 8.977 1.00 0.00 N ATOM 951 CA GLY A 62 -2.939 8.488 9.998 1.00 0.00 C ATOM 952 C GLY A 62 -4.310 7.991 9.535 1.00 0.00 C ATOM 953 O GLY A 62 -5.097 7.492 10.338 1.00 0.00 O ATOM 0 H GLY A 62 -1.795 8.787 8.268 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.299 7.637 10.230 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.048 9.064 10.917 1.00 0.00 H new ATOM 957 N GLN A 63 -4.553 8.144 8.242 1.00 0.00 N ATOM 958 CA GLN A 63 -5.815 7.716 7.662 1.00 0.00 C ATOM 959 C GLN A 63 -5.656 6.351 6.991 1.00 0.00 C ATOM 960 O GLN A 63 -4.562 5.787 6.974 1.00 0.00 O ATOM 961 CB GLN A 63 -6.344 8.756 6.672 1.00 0.00 C ATOM 962 CG GLN A 63 -6.188 10.172 7.229 1.00 0.00 C ATOM 963 CD GLN A 63 -6.365 11.218 6.126 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.409 11.332 5.505 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.290 11.972 5.917 1.00 0.00 N ATOM 0 H GLN A 63 -3.898 8.558 7.579 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.547 7.621 8.464 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.806 8.671 5.728 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.395 8.559 6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.923 10.340 8.016 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.204 10.281 7.684 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.447 11.824 6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.308 12.698 5.201 1.00 0.00 H new ATOM 974 N GLU A 64 -6.762 5.858 6.453 1.00 0.00 N ATOM 975 CA GLU A 64 -6.759 4.570 5.782 1.00 0.00 C ATOM 976 C GLU A 64 -7.548 4.650 4.474 1.00 0.00 C ATOM 977 O GLU A 64 -8.755 4.887 4.487 1.00 0.00 O ATOM 978 CB GLU A 64 -7.318 3.475 6.693 1.00 0.00 C ATOM 979 CG GLU A 64 -6.474 3.333 7.961 1.00 0.00 C ATOM 980 CD GLU A 64 -7.332 2.879 9.144 1.00 0.00 C ATOM 981 OE1 GLU A 64 -7.949 3.766 9.771 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.352 1.654 9.393 1.00 0.00 O ATOM 0 H GLU A 64 -7.667 6.328 6.468 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.727 4.309 5.546 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.348 3.711 6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.338 2.526 6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.674 2.613 7.790 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.001 4.286 8.195 1.00 0.00 H new ATOM 989 N GLY A 65 -6.834 4.449 3.376 1.00 0.00 N ATOM 990 CA GLY A 65 -7.453 4.496 2.062 1.00 0.00 C ATOM 991 C GLY A 65 -6.819 3.471 1.120 1.00 0.00 C ATOM 992 O GLY A 65 -5.804 2.861 1.453 1.00 0.00 O ATOM 0 H GLY A 65 -5.833 4.253 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.521 4.300 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.347 5.496 1.642 1.00 0.00 H new ATOM 996 N LEU A 66 -7.443 3.313 -0.038 1.00 0.00 N ATOM 997 CA LEU A 66 -6.952 2.372 -1.030 1.00 0.00 C ATOM 998 C LEU A 66 -5.711 2.955 -1.710 1.00 0.00 C ATOM 999 O LEU A 66 -5.516 4.170 -1.716 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.067 1.994 -2.007 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.007 0.876 -1.551 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.091 0.610 -2.598 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.224 -0.391 -1.202 1.00 0.00 C ATOM 0 H LEU A 66 -8.284 3.821 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.647 1.440 -0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.664 2.884 -2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.611 1.696 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.511 1.203 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.746 -0.189 -2.249 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.676 1.516 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.625 0.313 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.916 -1.170 -0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.675 -0.733 -2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.522 -0.175 -0.396 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.905 2.063 -2.264 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.688 2.473 -2.945 1.00 0.00 C ATOM 1017 C LEU A 67 -3.509 1.635 -4.212 1.00 0.00 C ATOM 1018 O LEU A 67 -3.860 0.456 -4.234 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.494 2.409 -1.991 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.684 3.699 -1.843 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.828 3.667 -0.575 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.844 3.965 -3.094 1.00 0.00 C ATOM 0 H LEU A 67 -5.070 1.057 -2.256 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.760 3.514 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.857 2.116 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.824 1.620 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.382 4.530 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.263 4.595 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.473 3.558 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.138 2.825 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.278 4.887 -2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.155 3.136 -3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.500 4.062 -3.959 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.965 2.275 -5.235 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.735 1.603 -6.503 1.00 0.00 C ATOM 1036 C ALA A 68 -1.633 0.556 -6.327 1.00 0.00 C ATOM 1037 O ALA A 68 -0.518 0.884 -5.924 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.390 2.638 -7.575 1.00 0.00 C ATOM 0 H ALA A 68 -2.676 3.253 -5.212 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.635 1.083 -6.831 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.218 2.134 -8.526 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.216 3.341 -7.682 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.490 3.178 -7.283 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.984 -0.683 -6.639 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.038 -1.780 -6.521 1.00 0.00 C ATOM 1046 C ALA A 69 0.177 -1.498 -7.407 1.00 0.00 C ATOM 1047 O ALA A 69 1.286 -1.935 -7.102 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.733 -3.094 -6.885 1.00 0.00 C ATOM 0 H ALA A 69 -2.910 -0.952 -6.973 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.683 -1.872 -5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.024 -3.917 -6.797 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.571 -3.262 -6.208 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.100 -3.040 -7.910 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.073 -0.771 -8.485 1.00 0.00 N ATOM 1055 CA GLY A 70 0.987 -0.425 -9.417 1.00 0.00 C ATOM 1056 C GLY A 70 1.559 0.960 -9.109 1.00 0.00 C ATOM 1057 O GLY A 70 1.924 1.702 -10.019 1.00 0.00 O ATOM 0 H GLY A 70 -0.994 -0.412 -8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.781 -1.170 -9.363 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.600 -0.444 -10.436 1.00 0.00 H new ATOM 1061 N ALA A 71 1.618 1.267 -7.821 1.00 0.00 N ATOM 1062 CA ALA A 71 2.139 2.550 -7.381 1.00 0.00 C ATOM 1063 C ALA A 71 2.748 2.397 -5.986 1.00 0.00 C ATOM 1064 O ALA A 71 2.816 3.361 -5.225 1.00 0.00 O ATOM 1065 CB ALA A 71 1.021 3.595 -7.417 1.00 0.00 C ATOM 0 H ALA A 71 1.314 0.649 -7.068 1.00 0.00 H new ATOM 0 HA ALA A 71 2.928 2.893 -8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.412 4.557 -7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.642 3.687 -8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.212 3.286 -6.755 1.00 0.00 H new ATOM 1071 N LEU A 72 3.176 1.178 -5.693 1.00 0.00 N ATOM 1072 CA LEU A 72 3.778 0.886 -4.403 1.00 0.00 C ATOM 1073 C LEU A 72 5.093 0.133 -4.617 1.00 0.00 C ATOM 1074 O LEU A 72 5.223 -0.639 -5.565 1.00 0.00 O ATOM 1075 CB LEU A 72 2.785 0.146 -3.504 1.00 0.00 C ATOM 1076 CG LEU A 72 1.469 0.873 -3.217 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.361 -0.120 -2.861 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.655 1.937 -2.134 1.00 0.00 C ATOM 0 H LEU A 72 3.118 0.381 -6.327 1.00 0.00 H new ATOM 0 HA LEU A 72 4.021 1.810 -3.878 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.554 -0.814 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.274 -0.067 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 72 1.159 1.390 -4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.563 0.422 -2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.207 -0.807 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.649 -0.684 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.705 2.438 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.000 1.464 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.393 2.668 -2.465 1.00 0.00 H new ATOM 1090 N ARG A 73 6.034 0.385 -3.719 1.00 0.00 N ATOM 1091 CA ARG A 73 7.334 -0.259 -3.798 1.00 0.00 C ATOM 1092 C ARG A 73 7.785 -0.716 -2.409 1.00 0.00 C ATOM 1093 O ARG A 73 7.158 -0.378 -1.406 1.00 0.00 O ATOM 1094 CB ARG A 73 8.384 0.689 -4.381 1.00 0.00 C ATOM 1095 CG ARG A 73 8.534 1.941 -3.516 1.00 0.00 C ATOM 1096 CD ARG A 73 9.886 1.956 -2.802 1.00 0.00 C ATOM 1097 NE ARG A 73 10.337 3.352 -2.599 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.787 4.146 -3.580 1.00 0.00 C ATOM 1099 NH1 ARG A 73 10.849 3.687 -4.838 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.174 5.398 -3.303 1.00 0.00 N ATOM 0 H ARG A 73 5.922 1.026 -2.933 1.00 0.00 H new ATOM 0 HA ARG A 73 7.236 -1.123 -4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.343 0.175 -4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.099 0.974 -5.394 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.438 2.831 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.730 1.978 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.804 1.448 -1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.623 1.409 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 73 10.303 3.733 -1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.554 2.734 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.191 4.291 -5.585 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.126 5.747 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.517 6.003 -4.049 1.00 0.00 H new ATOM 1114 N GLU A 74 8.870 -1.476 -2.394 1.00 0.00 N ATOM 1115 CA GLU A 74 9.412 -1.983 -1.145 1.00 0.00 C ATOM 1116 C GLU A 74 10.445 -1.006 -0.580 1.00 0.00 C ATOM 1117 O GLU A 74 11.556 -0.902 -1.099 1.00 0.00 O ATOM 1118 CB GLU A 74 10.020 -3.374 -1.335 1.00 0.00 C ATOM 1119 CG GLU A 74 9.914 -4.199 -0.051 1.00 0.00 C ATOM 1120 CD GLU A 74 11.077 -5.186 0.065 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.374 -5.836 -0.960 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.643 -5.268 1.176 1.00 0.00 O ATOM 0 H GLU A 74 9.389 -1.753 -3.227 1.00 0.00 H new ATOM 0 HA GLU A 74 8.596 -2.074 -0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.508 -3.891 -2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.066 -3.281 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.909 -3.534 0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.969 -4.742 -0.041 1.00 0.00 H new ATOM 1129 N ARG A 75 10.043 -0.314 0.476 1.00 0.00 N ATOM 1130 CA ARG A 75 10.919 0.651 1.117 1.00 0.00 C ATOM 1131 C ARG A 75 12.355 0.124 1.150 1.00 0.00 C ATOM 1132 O ARG A 75 12.576 -1.081 1.263 1.00 0.00 O ATOM 1133 CB ARG A 75 10.460 0.949 2.546 1.00 0.00 C ATOM 1134 CG ARG A 75 11.280 2.085 3.160 1.00 0.00 C ATOM 1135 CD ARG A 75 10.826 2.377 4.591 1.00 0.00 C ATOM 1136 NE ARG A 75 11.647 3.464 5.171 1.00 0.00 N ATOM 1137 CZ ARG A 75 12.873 3.288 5.683 1.00 0.00 C ATOM 1138 NH1 ARG A 75 13.427 2.068 5.691 1.00 0.00 N ATOM 1139 NH2 ARG A 75 13.544 4.333 6.187 1.00 0.00 N ATOM 0 H ARG A 75 9.121 -0.403 0.904 1.00 0.00 H new ATOM 0 HA ARG A 75 10.879 1.572 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.404 1.218 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.559 0.052 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.337 1.818 3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.176 2.983 2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.774 2.662 4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.916 1.478 5.200 1.00 0.00 H new ATOM 0 HE ARG A 75 11.255 4.406 5.182 1.00 0.00 H new ATOM 0 HH11 ARG A 75 12.916 1.273 5.307 1.00 0.00 H new ATOM 0 HH12 ARG A 75 14.360 1.934 6.081 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.122 5.261 6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 75 14.477 4.200 6.577 1.00 0.00 H new