USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 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 Single : A 15 ASN : amide:sc= -0.742 K(o=-0.74,f=-2!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.454 F(o=-2.6!,f=-0.45) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 75:sc= 0.774 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00578 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 139:sc= 1.01 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 168:sc= 0 (180deg=-0.016) USER MOD Single : A 43 THR OG1 : rot 137:sc= -0.454 USER MOD Single : A 44 THR OG1 : rot 154:sc= 0.861 USER MOD Single : A 46 ASN : amide:sc= -0.724 X(o=-0.72,f=-0.25) USER MOD Single : A 52 THR OG1 : rot -11:sc= 1.1 USER MOD Single : A 56 LYS NZ :NH3+ -151:sc= -0.144 (180deg=-0.772) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 37.929 -5.484 10.016 1.00 1.00 N ATOM 165 CA GLY A 12 37.018 -6.195 10.906 1.00 1.00 C ATOM 166 C GLY A 12 36.175 -7.202 10.132 1.00 1.00 C ATOM 167 O GLY A 12 35.789 -8.242 10.664 1.00 1.00 O ATOM 0 HA2 GLY A 12 37.587 -6.710 11.680 1.00 1.00 H new ATOM 0 HA3 GLY A 12 36.367 -5.482 11.411 1.00 1.00 H new ATOM 171 N ALA A 13 35.895 -6.886 8.871 1.00 1.00 N ATOM 172 CA ALA A 13 35.098 -7.772 8.031 1.00 1.00 C ATOM 173 C ALA A 13 35.995 -8.551 7.076 1.00 1.00 C ATOM 174 O ALA A 13 35.616 -9.613 6.580 1.00 1.00 O ATOM 175 CB ALA A 13 34.082 -6.956 7.229 1.00 1.00 C ATOM 0 H ALA A 13 36.206 -6.030 8.412 1.00 1.00 H new ATOM 0 HA ALA A 13 34.571 -8.477 8.674 1.00 1.00 H new ATOM 0 HB1 ALA A 13 33.490 -7.625 6.604 1.00 1.00 H new ATOM 0 HB2 ALA A 13 33.423 -6.421 7.913 1.00 1.00 H new ATOM 0 HB3 ALA A 13 34.608 -6.240 6.598 1.00 1.00 H new ATOM 181 N ASP A 14 37.187 -8.017 6.825 1.00 1.00 N ATOM 182 CA ASP A 14 38.138 -8.666 5.929 1.00 1.00 C ATOM 183 C ASP A 14 39.313 -9.233 6.719 1.00 1.00 C ATOM 184 O ASP A 14 40.069 -10.064 6.215 1.00 1.00 O ATOM 185 CB ASP A 14 38.653 -7.660 4.898 1.00 1.00 C ATOM 186 CG ASP A 14 39.462 -6.569 5.592 1.00 1.00 C ATOM 187 OD1 ASP A 14 38.851 -5.672 6.149 1.00 1.00 O ATOM 188 OD2 ASP A 14 40.678 -6.648 5.557 1.00 1.00 O ATOM 0 H ASP A 14 37.516 -7.140 7.228 1.00 1.00 H new ATOM 0 HA ASP A 14 37.629 -9.483 5.417 1.00 1.00 H new ATOM 0 HB2 ASP A 14 39.272 -8.169 4.159 1.00 1.00 H new ATOM 0 HB3 ASP A 14 37.815 -7.216 4.361 1.00 1.00 H new ATOM 193 N ASN A 15 39.458 -8.779 7.960 1.00 1.00 N ATOM 194 CA ASN A 15 40.545 -9.248 8.812 1.00 1.00 C ATOM 195 C ASN A 15 40.508 -10.768 8.939 1.00 1.00 C ATOM 196 O ASN A 15 41.529 -11.403 9.205 1.00 1.00 O ATOM 197 CB ASN A 15 40.430 -8.616 10.199 1.00 1.00 C ATOM 198 CG ASN A 15 40.894 -9.605 11.264 1.00 1.00 C ATOM 199 OD1 ASN A 15 40.178 -10.553 11.585 1.00 1.00 O ATOM 200 ND2 ASN A 15 42.056 -9.438 11.834 1.00 1.00 N ATOM 0 H ASN A 15 38.842 -8.092 8.395 1.00 1.00 H new ATOM 0 HA ASN A 15 41.491 -8.955 8.357 1.00 1.00 H new ATOM 0 HB2 ASN A 15 41.033 -7.709 10.246 1.00 1.00 H new ATOM 0 HB3 ASN A 15 39.398 -8.322 10.389 1.00 1.00 H new ATOM 0 HD21 ASN A 15 42.373 -10.094 12.548 1.00 1.00 H new ATOM 0 HD22 ASN A 15 42.647 -8.651 11.566 1.00 1.00 H new ATOM 207 N GLN A 16 39.327 -11.345 8.747 1.00 1.00 N ATOM 208 CA GLN A 16 39.169 -12.791 8.842 1.00 1.00 C ATOM 209 C GLN A 16 39.636 -13.468 7.558 1.00 1.00 C ATOM 210 O GLN A 16 39.991 -14.646 7.558 1.00 1.00 O ATOM 211 CB GLN A 16 37.702 -13.142 9.102 1.00 1.00 C ATOM 212 CG GLN A 16 36.853 -12.698 7.908 1.00 1.00 C ATOM 213 CD GLN A 16 36.372 -13.918 7.130 1.00 1.00 C ATOM 214 OE1 GLN A 16 37.196 -14.905 6.907 1.00 1.00 O flip ATOM 215 NE2 GLN A 16 35.216 -13.973 6.712 1.00 1.00 N flip ATOM 0 H GLN A 16 38.470 -10.837 8.526 1.00 1.00 H new ATOM 0 HA GLN A 16 39.780 -13.149 9.671 1.00 1.00 H new ATOM 0 HB2 GLN A 16 37.596 -14.215 9.259 1.00 1.00 H new ATOM 0 HB3 GLN A 16 37.355 -12.651 10.011 1.00 1.00 H new ATOM 0 HG2 GLN A 16 35.998 -12.117 8.255 1.00 1.00 H new ATOM 0 HG3 GLN A 16 37.438 -12.048 7.257 1.00 1.00 H new ATOM 0 HE21 GLN A 16 34.573 -13.201 6.887 1.00 1.00 H new ATOM 0 HE22 GLN A 16 34.901 -14.791 6.190 1.00 1.00 H new ATOM 224 N SER A 17 39.633 -12.713 6.463 1.00 1.00 N ATOM 225 CA SER A 17 40.059 -13.251 5.176 1.00 1.00 C ATOM 226 C SER A 17 41.578 -13.213 5.055 1.00 1.00 C ATOM 227 O SER A 17 42.213 -14.226 4.763 1.00 1.00 O ATOM 228 CB SER A 17 39.434 -12.440 4.040 1.00 1.00 C ATOM 229 OG SER A 17 40.395 -12.260 3.008 1.00 1.00 O ATOM 0 H SER A 17 39.343 -11.735 6.441 1.00 1.00 H new ATOM 0 HA SER A 17 39.727 -14.287 5.108 1.00 1.00 H new ATOM 0 HB2 SER A 17 38.556 -12.955 3.650 1.00 1.00 H new ATOM 0 HB3 SER A 17 39.096 -11.472 4.411 1.00 1.00 H new ATOM 0 HG SER A 17 39.997 -11.742 2.277 1.00 1.00 H new ATOM 235 N GLU A 18 42.155 -12.036 5.280 1.00 1.00 N ATOM 236 CA GLU A 18 43.603 -11.878 5.194 1.00 1.00 C ATOM 237 C GLU A 18 44.311 -13.012 5.927 1.00 1.00 C ATOM 238 O GLU A 18 45.456 -13.345 5.618 1.00 1.00 O ATOM 239 CB GLU A 18 44.019 -10.537 5.801 1.00 1.00 C ATOM 240 CG GLU A 18 44.163 -10.685 7.317 1.00 1.00 C ATOM 241 CD GLU A 18 44.065 -9.320 7.986 1.00 1.00 C ATOM 242 OE1 GLU A 18 44.347 -8.334 7.323 1.00 1.00 O ATOM 243 OE2 GLU A 18 43.710 -9.277 9.153 1.00 1.00 O ATOM 0 H GLU A 18 41.647 -11.185 5.521 1.00 1.00 H new ATOM 0 HA GLU A 18 43.890 -11.906 4.143 1.00 1.00 H new ATOM 0 HB2 GLU A 18 44.962 -10.206 5.366 1.00 1.00 H new ATOM 0 HB3 GLU A 18 43.276 -9.774 5.568 1.00 1.00 H new ATOM 0 HG2 GLU A 18 43.385 -11.344 7.702 1.00 1.00 H new ATOM 0 HG3 GLU A 18 45.120 -11.148 7.556 1.00 1.00 H new ATOM 250 N CYS A 19 43.624 -13.603 6.898 1.00 1.00 N ATOM 251 CA CYS A 19 44.197 -14.700 7.669 1.00 1.00 C ATOM 252 C CYS A 19 44.226 -15.980 6.840 1.00 1.00 C ATOM 253 O CYS A 19 45.131 -16.802 6.981 1.00 1.00 O ATOM 254 CB CYS A 19 43.377 -14.931 8.940 1.00 1.00 C ATOM 255 SG CYS A 19 43.274 -13.388 9.879 1.00 1.00 S ATOM 0 H CYS A 19 42.676 -13.343 7.169 1.00 1.00 H new ATOM 0 HA CYS A 19 45.218 -14.433 7.940 1.00 1.00 H new ATOM 0 HB2 CYS A 19 42.377 -15.280 8.682 1.00 1.00 H new ATOM 0 HB3 CYS A 19 43.839 -15.709 9.548 1.00 1.00 H new ATOM 0 HG CYS A 19 42.432 -12.584 9.301 1.00 1.00 H new ATOM 261 N GLU A 20 43.229 -16.142 5.977 1.00 1.00 N ATOM 262 CA GLU A 20 43.150 -17.327 5.130 1.00 1.00 C ATOM 263 C GLU A 20 43.734 -17.040 3.750 1.00 1.00 C ATOM 264 O GLU A 20 43.994 -17.958 2.973 1.00 1.00 O ATOM 265 CB GLU A 20 41.694 -17.772 4.988 1.00 1.00 C ATOM 266 CG GLU A 20 40.985 -17.643 6.337 1.00 1.00 C ATOM 267 CD GLU A 20 39.836 -18.641 6.422 1.00 1.00 C ATOM 268 OE1 GLU A 20 39.379 -19.078 5.378 1.00 1.00 O ATOM 269 OE2 GLU A 20 39.428 -18.953 7.529 1.00 1.00 O ATOM 0 H GLU A 20 42.470 -15.474 5.846 1.00 1.00 H new ATOM 0 HA GLU A 20 43.729 -18.124 5.598 1.00 1.00 H new ATOM 0 HB2 GLU A 20 41.188 -17.162 4.240 1.00 1.00 H new ATOM 0 HB3 GLU A 20 41.651 -18.804 4.640 1.00 1.00 H new ATOM 0 HG2 GLU A 20 41.692 -17.821 7.147 1.00 1.00 H new ATOM 0 HG3 GLU A 20 40.606 -16.629 6.462 1.00 1.00 H new ATOM 276 N TYR A 21 43.937 -15.760 3.454 1.00 1.00 N ATOM 277 CA TYR A 21 44.489 -15.363 2.165 1.00 1.00 C ATOM 278 C TYR A 21 45.828 -16.053 1.922 1.00 1.00 C ATOM 279 O TYR A 21 46.172 -16.381 0.786 1.00 1.00 O ATOM 280 CB TYR A 21 44.679 -13.846 2.123 1.00 1.00 C ATOM 281 CG TYR A 21 45.395 -13.464 0.849 1.00 1.00 C ATOM 282 CD1 TYR A 21 46.794 -13.506 0.793 1.00 1.00 C ATOM 283 CD2 TYR A 21 44.661 -13.069 -0.275 1.00 1.00 C ATOM 284 CE1 TYR A 21 47.458 -13.152 -0.388 1.00 1.00 C ATOM 285 CE2 TYR A 21 45.325 -12.714 -1.456 1.00 1.00 C ATOM 286 CZ TYR A 21 46.723 -12.757 -1.513 1.00 1.00 C ATOM 287 OH TYR A 21 47.378 -12.408 -2.677 1.00 1.00 O ATOM 0 H TYR A 21 43.729 -14.986 4.084 1.00 1.00 H new ATOM 0 HA TYR A 21 43.791 -15.662 1.383 1.00 1.00 H new ATOM 0 HB2 TYR A 21 43.712 -13.346 2.173 1.00 1.00 H new ATOM 0 HB3 TYR A 21 45.254 -13.516 2.989 1.00 1.00 H new ATOM 0 HD1 TYR A 21 47.360 -13.811 1.660 1.00 1.00 H new ATOM 0 HD2 TYR A 21 43.582 -13.038 -0.232 1.00 1.00 H new ATOM 0 HE1 TYR A 21 48.537 -13.184 -0.431 1.00 1.00 H new ATOM 0 HE2 TYR A 21 44.758 -12.407 -2.323 1.00 1.00 H new ATOM 0 HH TYR A 21 46.721 -12.160 -3.360 1.00 1.00 H new ATOM 297 N THR A 22 46.580 -16.269 2.996 1.00 1.00 N ATOM 298 CA THR A 22 47.881 -16.920 2.888 1.00 1.00 C ATOM 299 C THR A 22 47.712 -18.418 2.655 1.00 1.00 C ATOM 300 O THR A 22 48.648 -19.100 2.237 1.00 1.00 O ATOM 301 CB THR A 22 48.689 -16.689 4.167 1.00 1.00 C ATOM 302 OG1 THR A 22 47.884 -16.999 5.295 1.00 1.00 O ATOM 303 CG2 THR A 22 49.129 -15.226 4.236 1.00 1.00 C ATOM 0 H THR A 22 46.314 -16.005 3.945 1.00 1.00 H new ATOM 0 HA THR A 22 48.413 -16.489 2.040 1.00 1.00 H new ATOM 0 HB THR A 22 49.570 -17.330 4.163 1.00 1.00 H new ATOM 0 HG1 THR A 22 48.400 -16.853 6.115 1.00 1.00 H new ATOM 0 HG21 THR A 22 49.704 -15.062 5.147 1.00 1.00 H new ATOM 0 HG22 THR A 22 49.747 -14.991 3.369 1.00 1.00 H new ATOM 0 HG23 THR A 22 48.250 -14.582 4.241 1.00 1.00 H new ATOM 311 N ASP A 23 46.513 -18.923 2.926 1.00 1.00 N ATOM 312 CA ASP A 23 46.234 -20.342 2.742 1.00 1.00 C ATOM 313 C ASP A 23 45.545 -20.584 1.402 1.00 1.00 C ATOM 314 O ASP A 23 45.961 -21.446 0.627 1.00 1.00 O ATOM 315 CB ASP A 23 45.340 -20.850 3.875 1.00 1.00 C ATOM 316 CG ASP A 23 44.536 -22.058 3.404 1.00 1.00 C ATOM 317 OD1 ASP A 23 45.149 -23.059 3.070 1.00 1.00 O ATOM 318 OD2 ASP A 23 43.321 -21.964 3.383 1.00 1.00 O ATOM 0 H ASP A 23 45.725 -18.376 3.271 1.00 1.00 H new ATOM 0 HA ASP A 23 47.180 -20.883 2.755 1.00 1.00 H new ATOM 0 HB2 ASP A 23 45.950 -21.122 4.736 1.00 1.00 H new ATOM 0 HB3 ASP A 23 44.665 -20.058 4.200 1.00 1.00 H new ATOM 323 N TRP A 24 44.493 -19.819 1.136 1.00 1.00 N ATOM 324 CA TRP A 24 43.754 -19.959 -0.114 1.00 1.00 C ATOM 325 C TRP A 24 44.715 -20.102 -1.291 1.00 1.00 C ATOM 326 O TRP A 24 44.602 -21.035 -2.085 1.00 1.00 O ATOM 327 CB TRP A 24 42.857 -18.739 -0.330 1.00 1.00 C ATOM 328 CG TRP A 24 42.784 -18.426 -1.790 1.00 1.00 C ATOM 329 CD1 TRP A 24 41.983 -19.055 -2.681 1.00 1.00 C ATOM 330 CD2 TRP A 24 43.525 -17.423 -2.543 1.00 1.00 C ATOM 331 NE1 TRP A 24 42.185 -18.501 -3.932 1.00 1.00 N ATOM 332 CE2 TRP A 24 43.126 -17.492 -3.899 1.00 1.00 C ATOM 333 CE3 TRP A 24 44.495 -16.469 -2.185 1.00 1.00 C ATOM 334 CZ2 TRP A 24 43.670 -16.644 -4.866 1.00 1.00 C ATOM 335 CZ3 TRP A 24 45.045 -15.615 -3.155 1.00 1.00 C ATOM 336 CH2 TRP A 24 44.633 -15.703 -4.492 1.00 1.00 C ATOM 0 H TRP A 24 44.134 -19.100 1.764 1.00 1.00 H new ATOM 0 HA TRP A 24 43.138 -20.856 -0.052 1.00 1.00 H new ATOM 0 HB2 TRP A 24 41.859 -18.935 0.061 1.00 1.00 H new ATOM 0 HB3 TRP A 24 43.252 -17.883 0.217 1.00 1.00 H new ATOM 0 HD1 TRP A 24 41.298 -19.858 -2.453 1.00 1.00 H new ATOM 0 HE1 TRP A 24 41.698 -18.802 -4.776 1.00 1.00 H new ATOM 0 HE3 TRP A 24 44.819 -16.393 -1.158 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.349 -16.715 -5.895 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 45.789 -14.887 -2.869 1.00 1.00 H new ATOM 0 HH2 TRP A 24 45.060 -15.043 -5.233 1.00 1.00 H new ATOM 347 N LYS A 25 45.657 -19.172 -1.394 1.00 1.00 N ATOM 348 CA LYS A 25 46.633 -19.204 -2.478 1.00 1.00 C ATOM 349 C LYS A 25 47.217 -20.604 -2.632 1.00 1.00 C ATOM 350 O LYS A 25 47.631 -20.998 -3.722 1.00 1.00 O ATOM 351 CB LYS A 25 47.759 -18.207 -2.196 1.00 1.00 C ATOM 352 CG LYS A 25 48.617 -18.037 -3.450 1.00 1.00 C ATOM 353 CD LYS A 25 49.710 -17.000 -3.185 1.00 1.00 C ATOM 354 CE LYS A 25 50.262 -16.487 -4.515 1.00 1.00 C ATOM 355 NZ LYS A 25 51.530 -15.741 -4.274 1.00 1.00 N ATOM 0 H LYS A 25 45.766 -18.392 -0.746 1.00 1.00 H new ATOM 0 HA LYS A 25 46.129 -18.930 -3.404 1.00 1.00 H new ATOM 0 HB2 LYS A 25 47.341 -17.246 -1.896 1.00 1.00 H new ATOM 0 HB3 LYS A 25 48.373 -18.561 -1.368 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.066 -18.991 -3.728 1.00 1.00 H new ATOM 0 HG3 LYS A 25 47.996 -17.720 -4.288 1.00 1.00 H new ATOM 0 HD2 LYS A 25 49.306 -16.171 -2.603 1.00 1.00 H new ATOM 0 HD3 LYS A 25 50.511 -17.444 -2.594 1.00 1.00 H new ATOM 0 HE2 LYS A 25 50.442 -17.322 -5.192 1.00 1.00 H new ATOM 0 HE3 LYS A 25 49.532 -15.837 -4.997 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.905 -15.392 -5.179 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.344 -14.936 -3.643 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 52.227 -16.374 -3.832 1.00 1.00 H new ATOM 369 N SER A 26 47.246 -21.351 -1.533 1.00 1.00 N ATOM 370 CA SER A 26 47.781 -22.707 -1.557 1.00 1.00 C ATOM 371 C SER A 26 46.656 -23.725 -1.710 1.00 1.00 C ATOM 372 O SER A 26 46.751 -24.653 -2.514 1.00 1.00 O ATOM 373 CB SER A 26 48.553 -22.987 -0.268 1.00 1.00 C ATOM 374 OG SER A 26 49.694 -23.782 -0.565 1.00 1.00 O ATOM 0 H SER A 26 46.908 -21.043 -0.621 1.00 1.00 H new ATOM 0 HA SER A 26 48.454 -22.796 -2.410 1.00 1.00 H new ATOM 0 HB2 SER A 26 48.860 -22.050 0.196 1.00 1.00 H new ATOM 0 HB3 SER A 26 47.913 -23.503 0.448 1.00 1.00 H new ATOM 0 HG SER A 26 50.192 -23.961 0.260 1.00 1.00 H new ATOM 380 N SER A 27 45.592 -23.545 -0.935 1.00 1.00 N ATOM 381 CA SER A 27 44.454 -24.454 -0.993 1.00 1.00 C ATOM 382 C SER A 27 43.523 -24.076 -2.140 1.00 1.00 C ATOM 383 O SER A 27 42.392 -24.557 -2.219 1.00 1.00 O ATOM 384 CB SER A 27 43.683 -24.411 0.327 1.00 1.00 C ATOM 385 OG SER A 27 44.573 -24.691 1.399 1.00 1.00 O ATOM 0 H SER A 27 45.494 -22.783 -0.264 1.00 1.00 H new ATOM 0 HA SER A 27 44.829 -25.463 -1.162 1.00 1.00 H new ATOM 0 HB2 SER A 27 43.228 -23.430 0.464 1.00 1.00 H new ATOM 0 HB3 SER A 27 42.872 -25.140 0.312 1.00 1.00 H new ATOM 0 HG SER A 27 44.380 -24.091 2.150 1.00 1.00 H new ATOM 391 N GLY A 28 44.006 -23.214 -3.028 1.00 1.00 N ATOM 392 CA GLY A 28 43.206 -22.782 -4.168 1.00 1.00 C ATOM 393 C GLY A 28 43.369 -23.744 -5.338 1.00 1.00 C ATOM 394 O GLY A 28 42.662 -23.643 -6.341 1.00 1.00 O ATOM 0 H GLY A 28 44.939 -22.804 -2.982 1.00 1.00 H new ATOM 0 HA2 GLY A 28 42.156 -22.726 -3.881 1.00 1.00 H new ATOM 0 HA3 GLY A 28 43.508 -21.779 -4.471 1.00 1.00 H new ATOM 398 N ALA A 29 44.302 -24.681 -5.201 1.00 1.00 N ATOM 399 CA ALA A 29 44.545 -25.663 -6.251 1.00 1.00 C ATOM 400 C ALA A 29 43.711 -26.916 -6.003 1.00 1.00 C ATOM 401 O ALA A 29 44.188 -28.037 -6.175 1.00 1.00 O ATOM 402 CB ALA A 29 46.029 -26.032 -6.289 1.00 1.00 C ATOM 0 H ALA A 29 44.898 -24.781 -4.379 1.00 1.00 H new ATOM 0 HA ALA A 29 44.258 -25.229 -7.209 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.201 -26.766 -7.076 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.621 -25.139 -6.490 1.00 1.00 H new ATOM 0 HB3 ALA A 29 46.324 -26.454 -5.328 1.00 1.00 H new ATOM 408 N LEU A 30 42.464 -26.713 -5.594 1.00 1.00 N ATOM 409 CA LEU A 30 41.567 -27.830 -5.318 1.00 1.00 C ATOM 410 C LEU A 30 40.146 -27.339 -5.050 1.00 1.00 C ATOM 411 O LEU A 30 39.176 -28.055 -5.302 1.00 1.00 O ATOM 412 CB LEU A 30 42.072 -28.617 -4.108 1.00 1.00 C ATOM 413 CG LEU A 30 42.144 -27.692 -2.892 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.016 -28.039 -1.919 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.493 -27.876 -2.193 1.00 1.00 C ATOM 0 H LEU A 30 42.052 -25.791 -5.447 1.00 1.00 H new ATOM 0 HA LEU A 30 41.551 -28.476 -6.196 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.406 -29.455 -3.902 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.056 -29.036 -4.318 1.00 1.00 H new ATOM 0 HG LEU A 30 42.039 -26.657 -3.216 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.067 -27.380 -1.052 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.054 -27.911 -2.416 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.121 -29.074 -1.594 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.546 -27.218 -1.326 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.597 -28.912 -1.869 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.298 -27.630 -2.885 1.00 1.00 H new ATOM 446 N PRO A 32 38.590 -24.786 -6.570 1.00 1.00 N ATOM 447 CA PRO A 32 37.895 -24.443 -7.848 1.00 1.00 C ATOM 448 C PRO A 32 37.150 -25.640 -8.432 1.00 1.00 C ATOM 449 O PRO A 32 36.205 -25.479 -9.204 1.00 1.00 O ATOM 450 CB PRO A 32 39.021 -23.994 -8.787 1.00 1.00 C ATOM 451 CG PRO A 32 40.184 -23.680 -7.907 1.00 1.00 C ATOM 452 CD PRO A 32 40.042 -24.564 -6.672 1.00 1.00 C ATOM 0 HA PRO A 32 37.137 -23.674 -7.699 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.271 -24.779 -9.500 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.722 -23.120 -9.366 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.124 -23.879 -8.421 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.189 -22.625 -7.631 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.584 -25.503 -6.786 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.436 -24.075 -5.781 1.00 1.00 H new ATOM 460 N ALA A 33 37.584 -26.840 -8.059 1.00 1.00 N ATOM 461 CA ALA A 33 36.950 -28.057 -8.552 1.00 1.00 C ATOM 462 C ALA A 33 35.481 -28.100 -8.144 1.00 1.00 C ATOM 463 O ALA A 33 34.589 -28.013 -8.988 1.00 1.00 O ATOM 464 CB ALA A 33 37.673 -29.285 -7.996 1.00 1.00 C ATOM 0 H ALA A 33 38.366 -26.995 -7.422 1.00 1.00 H new ATOM 0 HA ALA A 33 37.013 -28.061 -9.640 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.193 -30.190 -8.369 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.715 -29.269 -8.315 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.627 -29.272 -6.907 1.00 1.00 H new ATOM 470 N ILE A 34 35.237 -28.231 -6.844 1.00 1.00 N ATOM 471 CA ILE A 34 33.872 -28.281 -6.336 1.00 1.00 C ATOM 472 C ILE A 34 33.123 -27.004 -6.699 1.00 1.00 C ATOM 473 O ILE A 34 31.902 -27.010 -6.854 1.00 1.00 O ATOM 474 CB ILE A 34 33.886 -28.455 -4.816 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.099 -29.932 -4.474 1.00 1.00 C ATOM 476 CG2 ILE A 34 32.552 -27.986 -4.234 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.348 -30.448 -5.191 1.00 1.00 C ATOM 0 H ILE A 34 35.961 -28.304 -6.129 1.00 1.00 H new ATOM 0 HA ILE A 34 33.363 -29.130 -6.792 1.00 1.00 H new ATOM 0 HB ILE A 34 34.696 -27.861 -4.391 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.209 -30.054 -3.396 1.00 1.00 H new ATOM 0 HG13 ILE A 34 33.228 -30.515 -4.774 1.00 1.00 H new ATOM 0 HG21 ILE A 34 32.564 -28.111 -3.151 1.00 1.00 H new ATOM 0 HG22 ILE A 34 32.399 -26.934 -4.477 1.00 1.00 H new ATOM 0 HG23 ILE A 34 31.741 -28.578 -4.659 1.00 1.00 H new ATOM 0 HD11 ILE A 34 35.499 -31.500 -4.947 1.00 1.00 H new ATOM 0 HD12 ILE A 34 35.220 -30.340 -6.268 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.216 -29.873 -4.869 1.00 1.00 H new ATOM 489 N TYR A 35 33.865 -25.911 -6.836 1.00 1.00 N ATOM 490 CA TYR A 35 33.263 -24.629 -7.183 1.00 1.00 C ATOM 491 C TYR A 35 32.757 -24.647 -8.622 1.00 1.00 C ATOM 492 O TYR A 35 31.623 -24.257 -8.896 1.00 1.00 O ATOM 493 CB TYR A 35 34.292 -23.508 -7.021 1.00 1.00 C ATOM 494 CG TYR A 35 33.679 -22.370 -6.242 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.577 -22.451 -4.848 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.213 -21.235 -6.913 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.008 -21.395 -4.126 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.644 -20.178 -6.191 1.00 1.00 C ATOM 499 CZ TYR A 35 32.541 -20.260 -4.798 1.00 1.00 C ATOM 500 OH TYR A 35 31.981 -19.218 -4.086 1.00 1.00 O ATOM 0 H TYR A 35 34.877 -25.886 -6.713 1.00 1.00 H new ATOM 0 HA TYR A 35 32.421 -24.452 -6.513 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.175 -23.883 -6.504 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.621 -23.157 -7.999 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.937 -23.328 -4.330 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.292 -21.173 -7.988 1.00 1.00 H new ATOM 0 HE1 TYR A 35 32.930 -21.456 -3.051 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.285 -19.301 -6.709 1.00 1.00 H new ATOM 0 HH TYR A 35 31.710 -18.508 -4.704 1.00 1.00 H new ATOM 510 N MET A 36 33.608 -25.102 -9.536 1.00 1.00 N ATOM 511 CA MET A 36 33.236 -25.164 -10.943 1.00 1.00 C ATOM 512 C MET A 36 31.875 -25.829 -11.110 1.00 1.00 C ATOM 513 O MET A 36 30.926 -25.208 -11.588 1.00 1.00 O ATOM 514 CB MET A 36 34.289 -25.948 -11.730 1.00 1.00 C ATOM 515 CG MET A 36 35.147 -24.978 -12.542 1.00 1.00 C ATOM 516 SD MET A 36 34.141 -24.226 -13.846 1.00 1.00 S ATOM 517 CE MET A 36 34.443 -22.498 -13.400 1.00 1.00 C ATOM 0 H MET A 36 34.551 -25.430 -9.330 1.00 1.00 H new ATOM 0 HA MET A 36 33.180 -24.146 -11.328 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.916 -26.521 -11.047 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.804 -26.664 -12.394 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.555 -24.205 -11.891 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.994 -25.505 -12.980 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.090 -21.848 -14.201 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.910 -22.261 -12.479 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.511 -22.342 -13.251 1.00 1.00 H new ATOM 527 N LEU A 37 31.786 -27.093 -10.715 1.00 1.00 N ATOM 528 CA LEU A 37 30.533 -27.826 -10.827 1.00 1.00 C ATOM 529 C LEU A 37 29.392 -27.021 -10.217 1.00 1.00 C ATOM 530 O LEU A 37 28.289 -26.982 -10.758 1.00 1.00 O ATOM 531 CB LEU A 37 30.649 -29.175 -10.114 1.00 1.00 C ATOM 532 CG LEU A 37 29.461 -30.058 -10.497 1.00 1.00 C ATOM 533 CD1 LEU A 37 29.894 -31.062 -11.567 1.00 1.00 C ATOM 534 CD2 LEU A 37 28.970 -30.813 -9.260 1.00 1.00 C ATOM 0 H LEU A 37 32.559 -27.627 -10.318 1.00 1.00 H new ATOM 0 HA LEU A 37 30.323 -27.994 -11.883 1.00 1.00 H new ATOM 0 HB2 LEU A 37 31.583 -29.665 -10.389 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.673 -29.027 -9.034 1.00 1.00 H new ATOM 0 HG LEU A 37 28.657 -29.435 -10.888 1.00 1.00 H new ATOM 0 HD11 LEU A 37 29.047 -31.691 -11.840 1.00 1.00 H new ATOM 0 HD12 LEU A 37 30.246 -30.526 -12.448 1.00 1.00 H new ATOM 0 HD13 LEU A 37 30.698 -31.686 -11.177 1.00 1.00 H new ATOM 0 HD21 LEU A 37 28.123 -31.443 -9.531 1.00 1.00 H new ATOM 0 HD22 LEU A 37 29.775 -31.435 -8.870 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.661 -30.099 -8.497 1.00 1.00 H new ATOM 546 N VAL A 38 29.667 -26.380 -9.087 1.00 1.00 N ATOM 547 CA VAL A 38 28.653 -25.578 -8.412 1.00 1.00 C ATOM 548 C VAL A 38 28.526 -24.209 -9.069 1.00 1.00 C ATOM 549 O VAL A 38 27.650 -23.419 -8.717 1.00 1.00 O ATOM 550 CB VAL A 38 29.019 -25.407 -6.937 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.012 -24.473 -6.264 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.990 -26.772 -6.243 1.00 1.00 C ATOM 0 H VAL A 38 30.575 -26.399 -8.622 1.00 1.00 H new ATOM 0 HA VAL A 38 27.697 -26.095 -8.491 1.00 1.00 H new ATOM 0 HB VAL A 38 30.018 -24.979 -6.859 1.00 1.00 H new ATOM 0 HG11 VAL A 38 28.274 -24.352 -5.213 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.031 -23.501 -6.757 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.012 -24.899 -6.342 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.251 -26.651 -5.192 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.990 -27.199 -6.322 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.708 -27.438 -6.721 1.00 1.00 H new ATOM 562 N PHE A 39 29.406 -23.932 -10.026 1.00 1.00 N ATOM 563 CA PHE A 39 29.383 -22.652 -10.723 1.00 1.00 C ATOM 564 C PHE A 39 28.714 -22.792 -12.088 1.00 1.00 C ATOM 565 O PHE A 39 28.114 -21.844 -12.593 1.00 1.00 O ATOM 566 CB PHE A 39 30.810 -22.130 -10.902 1.00 1.00 C ATOM 567 CG PHE A 39 30.768 -20.706 -11.403 1.00 1.00 C ATOM 568 CD1 PHE A 39 30.269 -19.690 -10.579 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.228 -20.401 -12.690 1.00 1.00 C ATOM 570 CE1 PHE A 39 30.231 -18.370 -11.042 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.190 -19.081 -13.152 1.00 1.00 C ATOM 572 CZ PHE A 39 30.692 -18.064 -12.327 1.00 1.00 C ATOM 0 H PHE A 39 30.138 -24.571 -10.334 1.00 1.00 H new ATOM 0 HA PHE A 39 28.809 -21.945 -10.124 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.347 -22.177 -9.955 1.00 1.00 H new ATOM 0 HB3 PHE A 39 31.352 -22.759 -11.608 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.914 -19.925 -9.587 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.612 -21.185 -13.326 1.00 1.00 H new ATOM 0 HE1 PHE A 39 29.845 -17.586 -10.407 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.545 -18.846 -14.145 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.664 -17.045 -12.683 1.00 1.00 H new ATOM 582 N LEU A 40 28.824 -23.976 -12.682 1.00 1.00 N ATOM 583 CA LEU A 40 28.225 -24.216 -13.991 1.00 1.00 C ATOM 584 C LEU A 40 26.866 -24.895 -13.854 1.00 1.00 C ATOM 585 O LEU A 40 26.074 -24.903 -14.796 1.00 1.00 O ATOM 586 CB LEU A 40 29.150 -25.080 -14.853 1.00 1.00 C ATOM 587 CG LEU A 40 29.467 -26.395 -14.134 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.618 -27.522 -14.727 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.949 -26.728 -14.322 1.00 1.00 C ATOM 0 H LEU A 40 29.316 -24.776 -12.284 1.00 1.00 H new ATOM 0 HA LEU A 40 28.084 -23.250 -14.476 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.677 -25.287 -15.813 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.073 -24.540 -15.063 1.00 1.00 H new ATOM 0 HG LEU A 40 29.243 -26.292 -13.072 1.00 1.00 H new ATOM 0 HD11 LEU A 40 28.845 -28.457 -14.214 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.561 -27.286 -14.601 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.842 -27.627 -15.788 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.179 -27.663 -13.812 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.167 -26.831 -15.385 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.558 -25.927 -13.903 1.00 1.00 H new ATOM 601 N LEU A 41 26.600 -25.461 -12.678 1.00 1.00 N ATOM 602 CA LEU A 41 25.327 -26.136 -12.435 1.00 1.00 C ATOM 603 C LEU A 41 24.450 -25.295 -11.511 1.00 1.00 C ATOM 604 O LEU A 41 23.223 -25.343 -11.590 1.00 1.00 O ATOM 605 CB LEU A 41 25.582 -27.536 -11.840 1.00 1.00 C ATOM 606 CG LEU A 41 25.460 -27.529 -10.302 1.00 1.00 C ATOM 607 CD1 LEU A 41 23.987 -27.559 -9.866 1.00 1.00 C ATOM 608 CD2 LEU A 41 26.160 -28.769 -9.738 1.00 1.00 C ATOM 0 H LEU A 41 27.242 -25.466 -11.886 1.00 1.00 H new ATOM 0 HA LEU A 41 24.798 -26.257 -13.380 1.00 1.00 H new ATOM 0 HB2 LEU A 41 24.869 -28.246 -12.259 1.00 1.00 H new ATOM 0 HB3 LEU A 41 26.577 -27.878 -12.125 1.00 1.00 H new ATOM 0 HG LEU A 41 25.922 -26.617 -9.925 1.00 1.00 H new ATOM 0 HD11 LEU A 41 23.930 -27.553 -8.778 1.00 1.00 H new ATOM 0 HD12 LEU A 41 23.473 -26.683 -10.261 1.00 1.00 H new ATOM 0 HD13 LEU A 41 23.512 -28.462 -10.250 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.078 -28.771 -8.651 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.689 -29.667 -10.139 1.00 1.00 H new ATOM 0 HD23 LEU A 41 27.212 -28.754 -10.022 1.00 1.00 H new ATOM 620 N GLY A 42 25.089 -24.521 -10.639 1.00 1.00 N ATOM 621 CA GLY A 42 24.356 -23.672 -9.706 1.00 1.00 C ATOM 622 C GLY A 42 24.231 -22.249 -10.239 1.00 1.00 C ATOM 623 O GLY A 42 23.619 -21.392 -9.600 1.00 1.00 O ATOM 0 H GLY A 42 26.104 -24.464 -10.559 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.363 -24.088 -9.535 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.867 -23.659 -8.743 1.00 1.00 H new ATOM 627 N THR A 43 24.816 -22.003 -11.408 1.00 1.00 N ATOM 628 CA THR A 43 24.762 -20.675 -12.014 1.00 1.00 C ATOM 629 C THR A 43 24.407 -20.770 -13.495 1.00 1.00 C ATOM 630 O THR A 43 24.764 -19.896 -14.284 1.00 1.00 O ATOM 631 CB THR A 43 26.113 -19.974 -11.856 1.00 1.00 C ATOM 632 OG1 THR A 43 26.873 -20.636 -10.854 1.00 1.00 O ATOM 633 CG2 THR A 43 25.889 -18.517 -11.451 1.00 1.00 C ATOM 0 H THR A 43 25.328 -22.698 -11.951 1.00 1.00 H new ATOM 0 HA THR A 43 23.990 -20.098 -11.505 1.00 1.00 H new ATOM 0 HB THR A 43 26.653 -20.006 -12.802 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.801 -20.730 -11.156 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.852 -18.018 -11.339 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.306 -18.011 -12.220 1.00 1.00 H new ATOM 0 HG23 THR A 43 25.349 -18.481 -10.505 1.00 1.00 H new ATOM 641 N THR A 44 23.701 -21.836 -13.863 1.00 1.00 N ATOM 642 CA THR A 44 23.300 -22.036 -15.252 1.00 1.00 C ATOM 643 C THR A 44 21.827 -22.421 -15.331 1.00 1.00 C ATOM 644 O THR A 44 21.067 -21.847 -16.113 1.00 1.00 O ATOM 645 CB THR A 44 24.151 -23.135 -15.890 1.00 1.00 C ATOM 646 OG1 THR A 44 25.527 -22.806 -15.751 1.00 1.00 O ATOM 647 CG2 THR A 44 23.800 -23.259 -17.373 1.00 1.00 C ATOM 0 H THR A 44 23.397 -22.570 -13.223 1.00 1.00 H new ATOM 0 HA THR A 44 23.451 -21.102 -15.793 1.00 1.00 H new ATOM 0 HB THR A 44 23.952 -24.084 -15.393 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.062 -23.627 -15.756 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.407 -24.043 -17.826 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.745 -23.512 -17.477 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.997 -22.311 -17.874 1.00 1.00 H new ATOM 655 N GLY A 45 21.430 -23.394 -14.518 1.00 1.00 N ATOM 656 CA GLY A 45 20.044 -23.849 -14.503 1.00 1.00 C ATOM 657 C GLY A 45 19.313 -23.323 -13.273 1.00 1.00 C ATOM 658 O GLY A 45 18.117 -23.561 -13.101 1.00 1.00 O ATOM 0 H GLY A 45 22.044 -23.880 -13.864 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.536 -23.510 -15.406 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.014 -24.939 -14.511 1.00 1.00 H new ATOM 662 N ASN A 46 20.040 -22.609 -12.420 1.00 1.00 N ATOM 663 CA ASN A 46 19.450 -22.055 -11.208 1.00 1.00 C ATOM 664 C ASN A 46 18.993 -20.618 -11.440 1.00 1.00 C ATOM 665 O ASN A 46 17.847 -20.267 -11.157 1.00 1.00 O ATOM 666 CB ASN A 46 20.468 -22.090 -10.067 1.00 1.00 C ATOM 667 CG ASN A 46 20.355 -23.407 -9.307 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.664 -23.479 -8.290 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.995 -24.457 -9.741 1.00 1.00 N ATOM 0 H ASN A 46 21.031 -22.402 -12.544 1.00 1.00 H new ATOM 0 HA ASN A 46 18.584 -22.660 -10.941 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.476 -21.976 -10.465 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.296 -21.254 -9.389 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.924 -25.341 -9.238 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.566 -24.394 -10.584 1.00 1.00 H new ATOM 676 N GLY A 47 19.894 -19.792 -11.959 1.00 1.00 N ATOM 677 CA GLY A 47 19.573 -18.395 -12.226 1.00 1.00 C ATOM 678 C GLY A 47 18.471 -18.282 -13.274 1.00 1.00 C ATOM 679 O GLY A 47 17.520 -17.516 -13.109 1.00 1.00 O ATOM 0 H GLY A 47 20.847 -20.063 -12.202 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.255 -17.908 -11.304 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.465 -17.872 -12.572 1.00 1.00 H new ATOM 683 N LEU A 48 18.604 -19.047 -14.351 1.00 1.00 N ATOM 684 CA LEU A 48 17.613 -19.024 -15.421 1.00 1.00 C ATOM 685 C LEU A 48 16.233 -19.378 -14.875 1.00 1.00 C ATOM 686 O LEU A 48 15.249 -18.696 -15.160 1.00 1.00 O ATOM 687 CB LEU A 48 18.007 -20.021 -16.516 1.00 1.00 C ATOM 688 CG LEU A 48 17.064 -19.884 -17.721 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.226 -18.503 -18.366 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.400 -20.964 -18.750 1.00 1.00 C ATOM 0 H LEU A 48 19.383 -19.687 -14.507 1.00 1.00 H new ATOM 0 HA LEU A 48 17.577 -18.019 -15.842 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.036 -19.842 -16.828 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.964 -21.038 -16.125 1.00 1.00 H new ATOM 0 HG LEU A 48 16.035 -20.000 -17.382 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.552 -18.418 -19.219 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.986 -17.730 -17.636 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.255 -18.377 -18.703 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.733 -20.870 -19.607 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.432 -20.845 -19.079 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.275 -21.948 -18.299 1.00 1.00 H new ATOM 702 N VAL A 49 16.169 -20.449 -14.090 1.00 1.00 N ATOM 703 CA VAL A 49 14.905 -20.884 -13.511 1.00 1.00 C ATOM 704 C VAL A 49 14.330 -19.801 -12.602 1.00 1.00 C ATOM 705 O VAL A 49 13.330 -19.165 -12.935 1.00 1.00 O ATOM 706 CB VAL A 49 15.113 -22.169 -12.708 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.945 -22.360 -11.738 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.180 -23.361 -13.665 1.00 1.00 C ATOM 0 H VAL A 49 16.972 -21.027 -13.842 1.00 1.00 H new ATOM 0 HA VAL A 49 14.202 -21.072 -14.322 1.00 1.00 H new ATOM 0 HB VAL A 49 16.044 -22.100 -12.146 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.093 -23.276 -11.166 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.895 -21.511 -11.057 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.013 -22.430 -12.300 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.328 -24.278 -13.094 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.248 -23.430 -14.226 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.011 -23.226 -14.357 1.00 1.00 H new ATOM 718 N LEU A 50 14.968 -19.599 -11.455 1.00 1.00 N ATOM 719 CA LEU A 50 14.510 -18.591 -10.505 1.00 1.00 C ATOM 720 C LEU A 50 14.095 -17.317 -11.235 1.00 1.00 C ATOM 721 O LEU A 50 13.199 -16.599 -10.791 1.00 1.00 O ATOM 722 CB LEU A 50 15.624 -18.269 -9.507 1.00 1.00 C ATOM 723 CG LEU A 50 15.726 -19.395 -8.477 1.00 1.00 C ATOM 724 CD1 LEU A 50 17.176 -19.526 -8.004 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.828 -19.073 -7.281 1.00 1.00 C ATOM 0 H LEU A 50 15.797 -20.115 -11.161 1.00 1.00 H new ATOM 0 HA LEU A 50 13.647 -18.988 -9.970 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.573 -18.153 -10.030 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.417 -17.322 -9.008 1.00 1.00 H new ATOM 0 HG LEU A 50 15.406 -20.333 -8.931 1.00 1.00 H new ATOM 0 HD11 LEU A 50 17.248 -20.329 -7.270 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.817 -19.754 -8.855 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.497 -18.589 -7.549 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.900 -19.875 -6.546 1.00 1.00 H new ATOM 0 HD22 LEU A 50 15.149 -18.135 -6.827 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.795 -18.979 -7.616 1.00 1.00 H new ATOM 737 N TRP A 51 14.754 -17.044 -12.356 1.00 1.00 N ATOM 738 CA TRP A 51 14.444 -15.852 -13.141 1.00 1.00 C ATOM 739 C TRP A 51 13.143 -16.041 -13.912 1.00 1.00 C ATOM 740 O TRP A 51 12.247 -15.199 -13.851 1.00 1.00 O ATOM 741 CB TRP A 51 15.584 -15.563 -14.120 1.00 1.00 C ATOM 742 CG TRP A 51 15.191 -14.439 -15.023 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.427 -13.129 -14.782 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.497 -14.501 -16.302 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.923 -12.382 -15.831 1.00 1.00 N ATOM 746 CE2 TRP A 51 14.340 -13.183 -16.794 1.00 1.00 C ATOM 747 CE3 TRP A 51 13.994 -15.561 -17.078 1.00 1.00 C ATOM 748 CZ2 TRP A 51 13.706 -12.927 -18.011 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.355 -15.307 -18.303 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.212 -13.992 -18.767 1.00 1.00 C ATOM 0 H TRP A 51 15.499 -17.625 -12.740 1.00 1.00 H new ATOM 0 HA TRP A 51 14.328 -15.010 -12.459 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.491 -15.304 -13.573 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.809 -16.454 -14.707 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.928 -12.731 -13.912 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.975 -11.365 -15.887 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.100 -16.578 -16.729 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.598 -11.912 -18.365 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 12.972 -16.129 -18.890 1.00 1.00 H new ATOM 0 HH2 TRP A 51 12.720 -13.803 -19.709 1.00 1.00 H new ATOM 761 N THR A 52 13.045 -17.151 -14.635 1.00 1.00 N ATOM 762 CA THR A 52 11.846 -17.439 -15.414 1.00 1.00 C ATOM 763 C THR A 52 10.640 -17.608 -14.495 1.00 1.00 C ATOM 764 O THR A 52 9.543 -17.142 -14.801 1.00 1.00 O ATOM 765 CB THR A 52 12.049 -18.716 -16.233 1.00 1.00 C ATOM 766 OG1 THR A 52 12.776 -18.406 -17.415 1.00 1.00 O ATOM 767 CG2 THR A 52 10.690 -19.308 -16.608 1.00 1.00 C ATOM 0 H THR A 52 13.775 -17.861 -14.698 1.00 1.00 H new ATOM 0 HA THR A 52 11.662 -16.602 -16.087 1.00 1.00 H new ATOM 0 HB THR A 52 12.606 -19.443 -15.642 1.00 1.00 H new ATOM 0 HG1 THR A 52 12.831 -17.433 -17.520 1.00 1.00 H new ATOM 0 HG21 THR A 52 10.838 -20.217 -17.191 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.134 -19.545 -15.701 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.129 -18.585 -17.200 1.00 1.00 H new ATOM 775 N VAL A 53 10.852 -18.281 -13.368 1.00 1.00 N ATOM 776 CA VAL A 53 9.777 -18.507 -12.410 1.00 1.00 C ATOM 777 C VAL A 53 9.239 -17.182 -11.882 1.00 1.00 C ATOM 778 O VAL A 53 8.028 -16.975 -11.812 1.00 1.00 O ATOM 779 CB VAL A 53 10.286 -19.354 -11.244 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.247 -19.356 -10.122 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.521 -20.789 -11.722 1.00 1.00 C ATOM 0 H VAL A 53 11.752 -18.677 -13.098 1.00 1.00 H new ATOM 0 HA VAL A 53 8.970 -19.035 -12.918 1.00 1.00 H new ATOM 0 HB VAL A 53 11.221 -18.935 -10.872 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.610 -19.960 -9.291 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.077 -18.335 -9.781 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.312 -19.775 -10.493 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.884 -21.394 -10.891 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.585 -21.207 -12.093 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.261 -20.789 -12.522 1.00 1.00 H new ATOM 791 N PHE A 54 10.148 -16.286 -11.511 1.00 1.00 N ATOM 792 CA PHE A 54 9.755 -14.984 -10.989 1.00 1.00 C ATOM 793 C PHE A 54 8.898 -14.233 -12.004 1.00 1.00 C ATOM 794 O PHE A 54 8.248 -13.244 -11.669 1.00 1.00 O ATOM 795 CB PHE A 54 10.998 -14.157 -10.658 1.00 1.00 C ATOM 796 CG PHE A 54 11.110 -13.995 -9.159 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.115 -13.306 -8.457 1.00 1.00 C ATOM 798 CD2 PHE A 54 12.207 -14.533 -8.475 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.215 -13.156 -7.069 1.00 1.00 C ATOM 800 CE2 PHE A 54 12.307 -14.382 -7.086 1.00 1.00 C ATOM 801 CZ PHE A 54 11.310 -13.693 -6.383 1.00 1.00 C ATOM 0 H PHE A 54 11.155 -16.437 -11.562 1.00 1.00 H new ATOM 0 HA PHE A 54 9.170 -15.140 -10.083 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.889 -14.648 -11.049 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.936 -13.180 -11.137 1.00 1.00 H new ATOM 0 HD1 PHE A 54 9.270 -12.890 -8.986 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.975 -15.064 -9.018 1.00 1.00 H new ATOM 0 HE1 PHE A 54 9.446 -12.625 -6.527 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.152 -14.797 -6.557 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.387 -13.576 -5.312 1.00 1.00 H new ATOM 811 N ARG A 55 8.908 -14.711 -13.246 1.00 1.00 N ATOM 812 CA ARG A 55 8.132 -14.078 -14.309 1.00 1.00 C ATOM 813 C ARG A 55 6.970 -14.969 -14.737 1.00 1.00 C ATOM 814 O ARG A 55 6.259 -14.655 -15.692 1.00 1.00 O ATOM 815 CB ARG A 55 9.036 -13.799 -15.514 1.00 1.00 C ATOM 816 CG ARG A 55 9.707 -12.431 -15.349 1.00 1.00 C ATOM 817 CD ARG A 55 11.080 -12.445 -16.024 1.00 1.00 C ATOM 818 NE ARG A 55 12.092 -12.920 -15.088 1.00 1.00 N ATOM 819 CZ ARG A 55 12.436 -12.201 -14.025 1.00 1.00 C ATOM 820 NH1 ARG A 55 11.874 -11.041 -13.813 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.333 -12.652 -13.192 1.00 1.00 N ATOM 0 H ARG A 55 9.441 -15.529 -13.540 1.00 1.00 H new ATOM 0 HA ARG A 55 7.728 -13.140 -13.928 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.793 -14.578 -15.601 1.00 1.00 H new ATOM 0 HB3 ARG A 55 8.450 -13.819 -16.433 1.00 1.00 H new ATOM 0 HG2 ARG A 55 9.083 -11.654 -15.789 1.00 1.00 H new ATOM 0 HG3 ARG A 55 9.814 -12.193 -14.291 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.055 -13.089 -16.903 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.334 -11.443 -16.370 1.00 1.00 H new ATOM 0 HE ARG A 55 12.544 -13.820 -15.252 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.172 -10.688 -14.463 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.137 -10.488 -12.997 1.00 1.00 H new ATOM 0 HH21 ARG A 55 13.772 -13.558 -13.356 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.596 -12.098 -12.377 1.00 1.00 H new ATOM 835 N LYS A 56 6.779 -16.077 -14.022 1.00 1.00 N ATOM 836 CA LYS A 56 5.696 -17.006 -14.332 1.00 1.00 C ATOM 837 C LYS A 56 4.767 -17.157 -13.131 1.00 1.00 C ATOM 838 O LYS A 56 3.578 -17.435 -13.284 1.00 1.00 O ATOM 839 CB LYS A 56 6.277 -18.369 -14.745 1.00 1.00 C ATOM 840 CG LYS A 56 6.236 -19.360 -13.568 1.00 1.00 C ATOM 841 CD LYS A 56 7.053 -20.616 -13.905 1.00 1.00 C ATOM 842 CE LYS A 56 6.173 -21.608 -14.667 1.00 1.00 C ATOM 843 NZ LYS A 56 5.110 -22.129 -13.761 1.00 1.00 N ATOM 0 H LYS A 56 7.358 -16.351 -13.228 1.00 1.00 H new ATOM 0 HA LYS A 56 5.115 -16.609 -15.164 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.711 -18.771 -15.585 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.305 -18.243 -15.085 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.635 -18.887 -12.671 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.204 -19.636 -13.351 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.921 -20.347 -14.507 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.428 -21.075 -12.990 1.00 1.00 H new ATOM 0 HE2 LYS A 56 5.722 -21.121 -15.531 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.779 -22.431 -15.045 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.842 -23.090 -14.056 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.467 -22.154 -12.785 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.277 -21.508 -13.809 1.00 1.00 H new ATOM 857 N LYS A 57 5.320 -16.973 -11.936 1.00 1.00 N ATOM 858 CA LYS A 57 4.533 -17.093 -10.715 1.00 1.00 C ATOM 859 C LYS A 57 4.153 -15.713 -10.186 1.00 1.00 C ATOM 860 O LYS A 57 3.092 -15.537 -9.588 1.00 1.00 O ATOM 861 CB LYS A 57 5.328 -17.849 -9.650 1.00 1.00 C ATOM 862 CG LYS A 57 4.377 -18.362 -8.568 1.00 1.00 C ATOM 863 CD LYS A 57 5.126 -18.475 -7.239 1.00 1.00 C ATOM 864 CE LYS A 57 4.303 -19.308 -6.257 1.00 1.00 C ATOM 865 NZ LYS A 57 4.399 -18.710 -4.895 1.00 1.00 N ATOM 0 H LYS A 57 6.302 -16.742 -11.788 1.00 1.00 H new ATOM 0 HA LYS A 57 3.622 -17.646 -10.946 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.862 -18.684 -10.104 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.078 -17.193 -9.208 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.530 -17.684 -8.463 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.975 -19.334 -8.854 1.00 1.00 H new ATOM 0 HD2 LYS A 57 6.100 -18.938 -7.397 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.308 -17.483 -6.827 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.262 -19.344 -6.577 1.00 1.00 H new ATOM 0 HE3 LYS A 57 4.667 -20.335 -6.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.839 -19.277 -4.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.393 -18.698 -4.590 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.032 -17.737 -4.916 1.00 1.00 H new ATOM 879 N GLY A 58 5.029 -14.738 -10.409 1.00 1.00 N ATOM 880 CA GLY A 58 4.775 -13.377 -9.951 1.00 1.00 C ATOM 881 C GLY A 58 3.868 -12.634 -10.926 1.00 1.00 C ATOM 882 O GLY A 58 3.101 -11.757 -10.530 1.00 1.00 O ATOM 0 H GLY A 58 5.914 -14.863 -10.900 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.312 -13.402 -8.964 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.719 -12.842 -9.847 1.00 1.00 H new ATOM 886 N HIS A 59 3.963 -12.991 -12.203 1.00 1.00 N ATOM 887 CA HIS A 59 3.146 -12.350 -13.227 1.00 1.00 C ATOM 888 C HIS A 59 1.663 -12.564 -12.941 1.00 1.00 C ATOM 889 O HIS A 59 0.808 -11.887 -13.513 1.00 1.00 O ATOM 890 CB HIS A 59 3.491 -12.920 -14.603 1.00 1.00 C ATOM 891 CG HIS A 59 4.081 -11.836 -15.462 1.00 1.00 C ATOM 892 ND1 HIS A 59 3.314 -11.095 -16.348 1.00 1.00 N ATOM 893 CD2 HIS A 59 5.361 -11.354 -15.582 1.00 1.00 C ATOM 894 CE1 HIS A 59 4.132 -10.216 -16.955 1.00 1.00 C ATOM 895 NE2 HIS A 59 5.390 -10.332 -16.525 1.00 1.00 N ATOM 0 H HIS A 59 4.592 -13.714 -12.551 1.00 1.00 H new ATOM 0 HA HIS A 59 3.355 -11.280 -13.215 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.199 -13.743 -14.500 1.00 1.00 H new ATOM 0 HB3 HIS A 59 2.596 -13.326 -15.075 1.00 1.00 H new ATOM 0 HD2 HIS A 59 6.216 -11.714 -15.028 1.00 1.00 H new ATOM 0 HE1 HIS A 59 3.810 -9.503 -17.700 1.00 1.00 H new ATOM 0 HE2 HIS A 59 6.199 -9.788 -16.824 1.00 1.00 H new