USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 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 :FLIP amide:sc= -0.156 F(o=-0.74,f=-0.16) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -67:sc= 0.659 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.00616 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0193 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 180:sc= 0.00733 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -19:sc= 0.465 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -3.53! C(o=-7.7!,f=-3.5!) USER MOD Single : A 52 THR OG1 : rot -21:sc= 0.495 USER MOD Single : A 56 LYS NZ :NH3+ 148:sc= -0.116 (180deg=-0.787) USER MOD Single : A 57 LYS NZ :NH3+ 144:sc= -0.239 (180deg=-1.17) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.125 F(o=-0.66,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 27.723 -5.536 -12.807 1.00 1.00 N ATOM 165 CA GLY A 12 27.259 -6.187 -11.586 1.00 1.00 C ATOM 166 C GLY A 12 27.921 -7.548 -11.415 1.00 1.00 C ATOM 167 O GLY A 12 27.360 -8.447 -10.787 1.00 1.00 O ATOM 0 HA2 GLY A 12 27.483 -5.558 -10.725 1.00 1.00 H new ATOM 0 HA3 GLY A 12 26.176 -6.306 -11.621 1.00 1.00 H new ATOM 171 N ALA A 13 29.116 -7.690 -11.980 1.00 1.00 N ATOM 172 CA ALA A 13 29.856 -8.945 -11.891 1.00 1.00 C ATOM 173 C ALA A 13 31.276 -8.699 -11.390 1.00 1.00 C ATOM 174 O ALA A 13 31.896 -9.581 -10.795 1.00 1.00 O ATOM 175 CB ALA A 13 29.908 -9.617 -13.265 1.00 1.00 C ATOM 0 H ALA A 13 29.592 -6.955 -12.503 1.00 1.00 H new ATOM 0 HA ALA A 13 29.343 -9.597 -11.184 1.00 1.00 H new ATOM 0 HB1 ALA A 13 30.462 -10.553 -13.192 1.00 1.00 H new ATOM 0 HB2 ALA A 13 28.894 -9.821 -13.609 1.00 1.00 H new ATOM 0 HB3 ALA A 13 30.405 -8.956 -13.975 1.00 1.00 H new ATOM 181 N ASP A 14 31.787 -7.496 -11.634 1.00 1.00 N ATOM 182 CA ASP A 14 33.136 -7.148 -11.202 1.00 1.00 C ATOM 183 C ASP A 14 33.105 -6.479 -9.833 1.00 1.00 C ATOM 184 O ASP A 14 34.028 -6.636 -9.033 1.00 1.00 O ATOM 185 CB ASP A 14 33.782 -6.204 -12.218 1.00 1.00 C ATOM 186 CG ASP A 14 32.891 -4.987 -12.440 1.00 1.00 C ATOM 187 OD1 ASP A 14 31.687 -5.127 -12.305 1.00 1.00 O ATOM 188 OD2 ASP A 14 33.425 -3.933 -12.741 1.00 1.00 O ATOM 0 H ASP A 14 31.292 -6.751 -12.125 1.00 1.00 H new ATOM 0 HA ASP A 14 33.722 -8.064 -11.133 1.00 1.00 H new ATOM 0 HB2 ASP A 14 34.762 -5.887 -11.860 1.00 1.00 H new ATOM 0 HB3 ASP A 14 33.941 -6.726 -13.162 1.00 1.00 H new ATOM 193 N ASN A 15 32.037 -5.732 -9.567 1.00 1.00 N ATOM 194 CA ASN A 15 31.899 -5.045 -8.288 1.00 1.00 C ATOM 195 C ASN A 15 32.220 -5.992 -7.137 1.00 1.00 C ATOM 196 O ASN A 15 32.727 -5.573 -6.098 1.00 1.00 O ATOM 197 CB ASN A 15 30.474 -4.511 -8.132 1.00 1.00 C ATOM 198 CG ASN A 15 30.206 -4.163 -6.672 1.00 1.00 C ATOM 199 OD1 ASN A 15 29.807 -5.096 -5.851 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 30.365 -3.012 -6.268 1.00 1.00 N flip ATOM 0 H ASN A 15 31.262 -5.588 -10.214 1.00 1.00 H new ATOM 0 HA ASN A 15 32.601 -4.212 -8.265 1.00 1.00 H new ATOM 0 HB2 ASN A 15 30.337 -3.628 -8.756 1.00 1.00 H new ATOM 0 HB3 ASN A 15 29.757 -5.258 -8.474 1.00 1.00 H new ATOM 0 HD21 ASN A 15 30.677 -2.284 -6.911 1.00 1.00 H new ATOM 0 HD22 ASN A 15 30.185 -2.785 -5.290 1.00 1.00 H new ATOM 207 N GLN A 16 31.919 -7.272 -7.332 1.00 1.00 N ATOM 208 CA GLN A 16 32.181 -8.273 -6.304 1.00 1.00 C ATOM 209 C GLN A 16 33.615 -8.781 -6.409 1.00 1.00 C ATOM 210 O GLN A 16 34.256 -9.074 -5.400 1.00 1.00 O ATOM 211 CB GLN A 16 31.210 -9.445 -6.457 1.00 1.00 C ATOM 212 CG GLN A 16 29.774 -8.941 -6.304 1.00 1.00 C ATOM 213 CD GLN A 16 28.800 -10.112 -6.381 1.00 1.00 C ATOM 214 OE1 GLN A 16 28.378 -10.499 -7.471 1.00 1.00 O ATOM 215 NE2 GLN A 16 28.415 -10.703 -5.283 1.00 1.00 N ATOM 0 H GLN A 16 31.497 -7.638 -8.185 1.00 1.00 H new ATOM 0 HA GLN A 16 32.040 -7.811 -5.327 1.00 1.00 H new ATOM 0 HB2 GLN A 16 31.340 -9.914 -7.432 1.00 1.00 H new ATOM 0 HB3 GLN A 16 31.421 -10.207 -5.706 1.00 1.00 H new ATOM 0 HG2 GLN A 16 29.661 -8.425 -5.351 1.00 1.00 H new ATOM 0 HG3 GLN A 16 29.548 -8.217 -7.087 1.00 1.00 H new ATOM 0 HE21 GLN A 16 28.766 -10.381 -4.381 1.00 1.00 H new ATOM 0 HE22 GLN A 16 27.764 -11.487 -5.327 1.00 1.00 H new ATOM 224 N SER A 17 34.112 -8.882 -7.638 1.00 1.00 N ATOM 225 CA SER A 17 35.472 -9.356 -7.864 1.00 1.00 C ATOM 226 C SER A 17 36.477 -8.453 -7.157 1.00 1.00 C ATOM 227 O SER A 17 37.361 -8.930 -6.446 1.00 1.00 O ATOM 228 CB SER A 17 35.773 -9.383 -9.362 1.00 1.00 C ATOM 229 OG SER A 17 36.191 -8.090 -9.780 1.00 1.00 O ATOM 0 H SER A 17 33.598 -8.644 -8.486 1.00 1.00 H new ATOM 0 HA SER A 17 35.558 -10.364 -7.459 1.00 1.00 H new ATOM 0 HB2 SER A 17 36.551 -10.116 -9.575 1.00 1.00 H new ATOM 0 HB3 SER A 17 34.886 -9.689 -9.917 1.00 1.00 H new ATOM 0 HG SER A 17 35.441 -7.464 -9.705 1.00 1.00 H new ATOM 235 N GLU A 18 36.335 -7.146 -7.356 1.00 1.00 N ATOM 236 CA GLU A 18 37.236 -6.186 -6.730 1.00 1.00 C ATOM 237 C GLU A 18 37.431 -6.516 -5.256 1.00 1.00 C ATOM 238 O GLU A 18 38.491 -6.990 -4.849 1.00 1.00 O ATOM 239 CB GLU A 18 36.669 -4.772 -6.866 1.00 1.00 C ATOM 240 CG GLU A 18 37.345 -4.065 -8.039 1.00 1.00 C ATOM 241 CD GLU A 18 36.713 -2.695 -8.257 1.00 1.00 C ATOM 242 OE1 GLU A 18 35.665 -2.639 -8.879 1.00 1.00 O ATOM 243 OE2 GLU A 18 37.290 -1.720 -7.802 1.00 1.00 O ATOM 0 H GLU A 18 35.610 -6.730 -7.941 1.00 1.00 H new ATOM 0 HA GLU A 18 38.201 -6.241 -7.234 1.00 1.00 H new ATOM 0 HB2 GLU A 18 35.591 -4.814 -7.025 1.00 1.00 H new ATOM 0 HB3 GLU A 18 36.834 -4.212 -5.946 1.00 1.00 H new ATOM 0 HG2 GLU A 18 38.411 -3.955 -7.842 1.00 1.00 H new ATOM 0 HG3 GLU A 18 37.248 -4.667 -8.942 1.00 1.00 H new ATOM 250 N CYS A 19 36.401 -6.259 -4.460 1.00 1.00 N ATOM 251 CA CYS A 19 36.466 -6.532 -3.029 1.00 1.00 C ATOM 252 C CYS A 19 36.924 -7.965 -2.775 1.00 1.00 C ATOM 253 O CYS A 19 37.546 -8.256 -1.753 1.00 1.00 O ATOM 254 CB CYS A 19 35.092 -6.315 -2.394 1.00 1.00 C ATOM 255 SG CYS A 19 34.632 -4.569 -2.532 1.00 1.00 S ATOM 0 H CYS A 19 35.516 -5.864 -4.778 1.00 1.00 H new ATOM 0 HA CYS A 19 37.187 -5.848 -2.581 1.00 1.00 H new ATOM 0 HB2 CYS A 19 34.348 -6.938 -2.890 1.00 1.00 H new ATOM 0 HB3 CYS A 19 35.112 -6.615 -1.346 1.00 1.00 H new ATOM 0 HG CYS A 19 33.463 -4.384 -1.994 1.00 1.00 H new ATOM 261 N GLU A 20 36.611 -8.856 -3.710 1.00 1.00 N ATOM 262 CA GLU A 20 36.995 -10.257 -3.575 1.00 1.00 C ATOM 263 C GLU A 20 38.249 -10.552 -4.394 1.00 1.00 C ATOM 264 O GLU A 20 38.546 -11.706 -4.701 1.00 1.00 O ATOM 265 CB GLU A 20 35.848 -11.158 -4.045 1.00 1.00 C ATOM 266 CG GLU A 20 36.241 -12.628 -3.880 1.00 1.00 C ATOM 267 CD GLU A 20 35.052 -13.433 -3.369 1.00 1.00 C ATOM 268 OE1 GLU A 20 34.263 -13.875 -4.189 1.00 1.00 O ATOM 269 OE2 GLU A 20 34.947 -13.599 -2.165 1.00 1.00 O ATOM 0 H GLU A 20 36.097 -8.636 -4.563 1.00 1.00 H new ATOM 0 HA GLU A 20 37.208 -10.458 -2.525 1.00 1.00 H new ATOM 0 HB2 GLU A 20 34.948 -10.946 -3.468 1.00 1.00 H new ATOM 0 HB3 GLU A 20 35.614 -10.950 -5.089 1.00 1.00 H new ATOM 0 HG2 GLU A 20 36.580 -13.031 -4.834 1.00 1.00 H new ATOM 0 HG3 GLU A 20 37.075 -12.714 -3.183 1.00 1.00 H new ATOM 276 N TYR A 21 38.984 -9.501 -4.742 1.00 1.00 N ATOM 277 CA TYR A 21 40.206 -9.660 -5.523 1.00 1.00 C ATOM 278 C TYR A 21 41.391 -9.925 -4.605 1.00 1.00 C ATOM 279 O TYR A 21 42.260 -10.740 -4.915 1.00 1.00 O ATOM 280 CB TYR A 21 40.468 -8.397 -6.346 1.00 1.00 C ATOM 281 CG TYR A 21 41.704 -8.593 -7.191 1.00 1.00 C ATOM 282 CD1 TYR A 21 42.970 -8.353 -6.645 1.00 1.00 C ATOM 283 CD2 TYR A 21 41.582 -9.012 -8.521 1.00 1.00 C ATOM 284 CE1 TYR A 21 44.116 -8.533 -7.429 1.00 1.00 C ATOM 285 CE2 TYR A 21 42.728 -9.191 -9.306 1.00 1.00 C ATOM 286 CZ TYR A 21 43.995 -8.951 -8.759 1.00 1.00 C ATOM 287 OH TYR A 21 45.125 -9.128 -9.532 1.00 1.00 O ATOM 0 H TYR A 21 38.758 -8.537 -4.498 1.00 1.00 H new ATOM 0 HA TYR A 21 40.081 -10.510 -6.194 1.00 1.00 H new ATOM 0 HB2 TYR A 21 39.610 -8.181 -6.983 1.00 1.00 H new ATOM 0 HB3 TYR A 21 40.599 -7.540 -5.685 1.00 1.00 H new ATOM 0 HD1 TYR A 21 43.063 -8.029 -5.619 1.00 1.00 H new ATOM 0 HD2 TYR A 21 40.605 -9.197 -8.942 1.00 1.00 H new ATOM 0 HE1 TYR A 21 45.093 -8.349 -7.007 1.00 1.00 H new ATOM 0 HE2 TYR A 21 42.635 -9.514 -10.332 1.00 1.00 H new ATOM 0 HH TYR A 21 44.864 -9.421 -10.430 1.00 1.00 H new ATOM 297 N THR A 22 41.420 -9.237 -3.471 1.00 1.00 N ATOM 298 CA THR A 22 42.503 -9.410 -2.513 1.00 1.00 C ATOM 299 C THR A 22 42.427 -10.791 -1.872 1.00 1.00 C ATOM 300 O THR A 22 43.369 -11.234 -1.214 1.00 1.00 O ATOM 301 CB THR A 22 42.418 -8.336 -1.429 1.00 1.00 C ATOM 302 OG1 THR A 22 41.076 -8.229 -0.976 1.00 1.00 O ATOM 303 CG2 THR A 22 42.873 -6.992 -2.002 1.00 1.00 C ATOM 0 H THR A 22 40.711 -8.558 -3.194 1.00 1.00 H new ATOM 0 HA THR A 22 43.452 -9.316 -3.040 1.00 1.00 H new ATOM 0 HB THR A 22 43.064 -8.610 -0.595 1.00 1.00 H new ATOM 0 HG1 THR A 22 41.020 -7.542 -0.279 1.00 1.00 H new ATOM 0 HG21 THR A 22 42.812 -6.227 -1.228 1.00 1.00 H new ATOM 0 HG22 THR A 22 43.903 -7.075 -2.350 1.00 1.00 H new ATOM 0 HG23 THR A 22 42.229 -6.716 -2.837 1.00 1.00 H new ATOM 311 N ASP A 23 41.297 -11.462 -2.069 1.00 1.00 N ATOM 312 CA ASP A 23 41.097 -12.794 -1.507 1.00 1.00 C ATOM 313 C ASP A 23 41.175 -13.860 -2.596 1.00 1.00 C ATOM 314 O ASP A 23 41.859 -14.870 -2.437 1.00 1.00 O ATOM 315 CB ASP A 23 39.733 -12.867 -0.818 1.00 1.00 C ATOM 316 CG ASP A 23 39.916 -13.096 0.678 1.00 1.00 C ATOM 317 OD1 ASP A 23 40.024 -12.118 1.399 1.00 1.00 O ATOM 318 OD2 ASP A 23 39.948 -14.248 1.081 1.00 1.00 O ATOM 0 H ASP A 23 40.509 -11.108 -2.611 1.00 1.00 H new ATOM 0 HA ASP A 23 41.887 -12.981 -0.779 1.00 1.00 H new ATOM 0 HB2 ASP A 23 39.181 -11.943 -0.988 1.00 1.00 H new ATOM 0 HB3 ASP A 23 39.142 -13.675 -1.248 1.00 1.00 H new ATOM 323 N TRP A 24 40.468 -13.631 -3.698 1.00 1.00 N ATOM 324 CA TRP A 24 40.459 -14.583 -4.806 1.00 1.00 C ATOM 325 C TRP A 24 41.853 -15.158 -5.042 1.00 1.00 C ATOM 326 O TRP A 24 42.016 -16.366 -5.206 1.00 1.00 O ATOM 327 CB TRP A 24 39.976 -13.897 -6.084 1.00 1.00 C ATOM 328 CG TRP A 24 40.735 -14.434 -7.256 1.00 1.00 C ATOM 329 CD1 TRP A 24 40.332 -15.462 -8.037 1.00 1.00 C ATOM 330 CD2 TRP A 24 42.016 -13.991 -7.790 1.00 1.00 C ATOM 331 NE1 TRP A 24 41.285 -15.677 -9.018 1.00 1.00 N ATOM 332 CE2 TRP A 24 42.341 -14.795 -8.907 1.00 1.00 C ATOM 333 CE3 TRP A 24 42.918 -12.977 -7.417 1.00 1.00 C ATOM 334 CZ2 TRP A 24 43.520 -14.603 -9.630 1.00 1.00 C ATOM 335 CZ3 TRP A 24 44.105 -12.780 -8.142 1.00 1.00 C ATOM 336 CH2 TRP A 24 44.405 -13.591 -9.246 1.00 1.00 C ATOM 0 H TRP A 24 39.896 -12.800 -3.849 1.00 1.00 H new ATOM 0 HA TRP A 24 39.781 -15.396 -4.545 1.00 1.00 H new ATOM 0 HB2 TRP A 24 38.908 -14.068 -6.220 1.00 1.00 H new ATOM 0 HB3 TRP A 24 40.119 -12.819 -6.007 1.00 1.00 H new ATOM 0 HD1 TRP A 24 39.417 -16.023 -7.915 1.00 1.00 H new ATOM 0 HE1 TRP A 24 41.215 -16.399 -9.735 1.00 1.00 H new ATOM 0 HE3 TRP A 24 42.696 -12.347 -6.568 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 43.746 -15.231 -10.479 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 44.791 -11.999 -7.847 1.00 1.00 H new ATOM 0 HH2 TRP A 24 45.319 -13.434 -9.799 1.00 1.00 H new ATOM 347 N LYS A 25 42.853 -14.285 -5.063 1.00 1.00 N ATOM 348 CA LYS A 25 44.225 -14.721 -5.287 1.00 1.00 C ATOM 349 C LYS A 25 44.547 -15.943 -4.432 1.00 1.00 C ATOM 350 O LYS A 25 45.284 -16.833 -4.858 1.00 1.00 O ATOM 351 CB LYS A 25 45.197 -13.590 -4.951 1.00 1.00 C ATOM 352 CG LYS A 25 46.538 -13.852 -5.637 1.00 1.00 C ATOM 353 CD LYS A 25 47.521 -12.735 -5.287 1.00 1.00 C ATOM 354 CE LYS A 25 48.444 -13.201 -4.160 1.00 1.00 C ATOM 355 NZ LYS A 25 49.314 -12.070 -3.730 1.00 1.00 N ATOM 0 H LYS A 25 42.741 -13.280 -4.929 1.00 1.00 H new ATOM 0 HA LYS A 25 44.332 -14.989 -6.338 1.00 1.00 H new ATOM 0 HB2 LYS A 25 44.788 -12.635 -5.280 1.00 1.00 H new ATOM 0 HB3 LYS A 25 45.335 -13.523 -3.872 1.00 1.00 H new ATOM 0 HG2 LYS A 25 46.938 -14.815 -5.319 1.00 1.00 H new ATOM 0 HG3 LYS A 25 46.401 -13.904 -6.717 1.00 1.00 H new ATOM 0 HD2 LYS A 25 48.109 -12.465 -6.164 1.00 1.00 H new ATOM 0 HD3 LYS A 25 46.978 -11.841 -4.980 1.00 1.00 H new ATOM 0 HE2 LYS A 25 47.854 -13.560 -3.317 1.00 1.00 H new ATOM 0 HE3 LYS A 25 49.057 -14.036 -4.499 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 49.942 -12.387 -2.964 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 49.887 -11.747 -4.536 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 48.721 -11.286 -3.390 1.00 1.00 H new ATOM 369 N SER A 26 43.992 -15.977 -3.228 1.00 1.00 N ATOM 370 CA SER A 26 44.226 -17.093 -2.319 1.00 1.00 C ATOM 371 C SER A 26 43.043 -18.056 -2.329 1.00 1.00 C ATOM 372 O SER A 26 43.221 -19.274 -2.340 1.00 1.00 O ATOM 373 CB SER A 26 44.450 -16.573 -0.900 1.00 1.00 C ATOM 374 OG SER A 26 45.575 -15.704 -0.890 1.00 1.00 O ATOM 0 H SER A 26 43.380 -15.250 -2.859 1.00 1.00 H new ATOM 0 HA SER A 26 45.115 -17.627 -2.655 1.00 1.00 H new ATOM 0 HB2 SER A 26 43.564 -16.043 -0.550 1.00 1.00 H new ATOM 0 HB3 SER A 26 44.614 -17.406 -0.217 1.00 1.00 H new ATOM 0 HG SER A 26 45.720 -15.367 0.019 1.00 1.00 H new ATOM 380 N SER A 27 41.835 -17.500 -2.324 1.00 1.00 N ATOM 381 CA SER A 27 40.628 -18.318 -2.329 1.00 1.00 C ATOM 382 C SER A 27 40.093 -18.476 -3.749 1.00 1.00 C ATOM 383 O SER A 27 38.885 -18.569 -3.961 1.00 1.00 O ATOM 384 CB SER A 27 39.558 -17.671 -1.451 1.00 1.00 C ATOM 385 OG SER A 27 39.377 -16.319 -1.852 1.00 1.00 O ATOM 0 H SER A 27 41.667 -16.494 -2.317 1.00 1.00 H new ATOM 0 HA SER A 27 40.878 -19.303 -1.935 1.00 1.00 H new ATOM 0 HB2 SER A 27 38.619 -18.218 -1.539 1.00 1.00 H new ATOM 0 HB3 SER A 27 39.855 -17.715 -0.403 1.00 1.00 H new ATOM 0 HG SER A 27 38.690 -15.901 -1.292 1.00 1.00 H new ATOM 391 N GLY A 28 41.004 -18.506 -4.716 1.00 1.00 N ATOM 392 CA GLY A 28 40.614 -18.652 -6.113 1.00 1.00 C ATOM 393 C GLY A 28 41.566 -19.589 -6.847 1.00 1.00 C ATOM 394 O GLY A 28 41.769 -19.463 -8.054 1.00 1.00 O ATOM 0 H GLY A 28 42.009 -18.432 -4.560 1.00 1.00 H new ATOM 0 HA2 GLY A 28 39.597 -19.040 -6.172 1.00 1.00 H new ATOM 0 HA3 GLY A 28 40.612 -17.676 -6.598 1.00 1.00 H new ATOM 398 N ALA A 29 42.148 -20.529 -6.107 1.00 1.00 N ATOM 399 CA ALA A 29 43.080 -21.485 -6.695 1.00 1.00 C ATOM 400 C ALA A 29 42.763 -22.902 -6.226 1.00 1.00 C ATOM 401 O ALA A 29 43.535 -23.831 -6.462 1.00 1.00 O ATOM 402 CB ALA A 29 44.513 -21.128 -6.300 1.00 1.00 C ATOM 0 H ALA A 29 41.992 -20.648 -5.106 1.00 1.00 H new ATOM 0 HA ALA A 29 42.978 -21.440 -7.779 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.202 -21.847 -6.743 1.00 1.00 H new ATOM 0 HB2 ALA A 29 44.751 -20.127 -6.660 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.609 -21.155 -5.215 1.00 1.00 H new ATOM 408 N LEU A 30 41.624 -23.060 -5.559 1.00 1.00 N ATOM 409 CA LEU A 30 41.222 -24.370 -5.063 1.00 1.00 C ATOM 410 C LEU A 30 39.703 -24.460 -4.942 1.00 1.00 C ATOM 411 O LEU A 30 39.113 -25.512 -5.189 1.00 1.00 O ATOM 412 CB LEU A 30 41.859 -24.631 -3.696 1.00 1.00 C ATOM 413 CG LEU A 30 41.725 -23.383 -2.821 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.264 -23.789 -1.420 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.081 -22.682 -2.725 1.00 1.00 C ATOM 0 H LEU A 30 40.970 -22.306 -5.351 1.00 1.00 H new ATOM 0 HA LEU A 30 41.563 -25.123 -5.774 1.00 1.00 H new ATOM 0 HB2 LEU A 30 41.374 -25.480 -3.214 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.910 -24.891 -3.817 1.00 1.00 H new ATOM 0 HG LEU A 30 40.994 -22.706 -3.263 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.169 -22.900 -0.797 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.299 -24.291 -1.486 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.996 -24.465 -0.978 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.987 -21.793 -2.102 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.811 -23.360 -2.282 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.413 -22.393 -3.722 1.00 1.00 H new ATOM 446 N PRO A 32 37.470 -22.636 -6.766 1.00 1.00 N ATOM 447 CA PRO A 32 36.838 -22.560 -8.119 1.00 1.00 C ATOM 448 C PRO A 32 36.555 -23.941 -8.703 1.00 1.00 C ATOM 449 O PRO A 32 35.676 -24.099 -9.550 1.00 1.00 O ATOM 450 CB PRO A 32 37.863 -21.804 -8.970 1.00 1.00 C ATOM 451 CG PRO A 32 38.712 -21.057 -7.998 1.00 1.00 C ATOM 452 CD PRO A 32 38.743 -21.895 -6.724 1.00 1.00 C ATOM 0 HA PRO A 32 35.868 -22.065 -8.083 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.462 -22.492 -9.567 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.371 -21.124 -9.665 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.718 -20.911 -8.392 1.00 1.00 H new ATOM 0 HG3 PRO A 32 38.300 -20.067 -7.802 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.599 -22.569 -6.708 1.00 1.00 H new ATOM 0 HD3 PRO A 32 38.814 -21.269 -5.834 1.00 1.00 H new ATOM 460 N ALA A 33 37.308 -24.937 -8.248 1.00 1.00 N ATOM 461 CA ALA A 33 37.127 -26.299 -8.734 1.00 1.00 C ATOM 462 C ALA A 33 35.728 -26.806 -8.402 1.00 1.00 C ATOM 463 O ALA A 33 34.910 -27.031 -9.294 1.00 1.00 O ATOM 464 CB ALA A 33 38.171 -27.222 -8.104 1.00 1.00 C ATOM 0 H ALA A 33 38.043 -24.828 -7.549 1.00 1.00 H new ATOM 0 HA ALA A 33 37.252 -26.297 -9.817 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.028 -28.238 -8.473 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.170 -26.876 -8.370 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.060 -27.211 -7.020 1.00 1.00 H new ATOM 470 N ILE A 34 35.460 -26.983 -7.112 1.00 1.00 N ATOM 471 CA ILE A 34 34.155 -27.464 -6.673 1.00 1.00 C ATOM 472 C ILE A 34 33.061 -26.502 -7.125 1.00 1.00 C ATOM 473 O ILE A 34 31.983 -26.923 -7.544 1.00 1.00 O ATOM 474 CB ILE A 34 34.157 -27.624 -5.138 1.00 1.00 C ATOM 475 CG1 ILE A 34 33.954 -29.103 -4.777 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.056 -26.778 -4.475 1.00 1.00 C ATOM 477 CD1 ILE A 34 32.583 -29.586 -5.263 1.00 1.00 C ATOM 0 H ILE A 34 36.123 -26.802 -6.358 1.00 1.00 H new ATOM 0 HA ILE A 34 33.952 -28.436 -7.124 1.00 1.00 H new ATOM 0 HB ILE A 34 35.119 -27.273 -4.765 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.741 -29.706 -5.230 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.032 -29.235 -3.698 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.090 -26.918 -3.395 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.215 -25.725 -4.710 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.082 -27.090 -4.850 1.00 1.00 H new ATOM 0 HD11 ILE A 34 32.453 -30.636 -5.000 1.00 1.00 H new ATOM 0 HD12 ILE A 34 31.800 -28.994 -4.790 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.520 -29.472 -6.345 1.00 1.00 H new ATOM 489 N TYR A 35 33.347 -25.207 -7.034 1.00 1.00 N ATOM 490 CA TYR A 35 32.380 -24.192 -7.434 1.00 1.00 C ATOM 491 C TYR A 35 31.844 -24.480 -8.831 1.00 1.00 C ATOM 492 O TYR A 35 30.636 -24.598 -9.032 1.00 1.00 O ATOM 493 CB TYR A 35 33.036 -22.811 -7.415 1.00 1.00 C ATOM 494 CG TYR A 35 32.228 -21.880 -6.541 1.00 1.00 C ATOM 495 CD1 TYR A 35 30.932 -21.514 -6.923 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.773 -21.385 -5.350 1.00 1.00 C ATOM 497 CE1 TYR A 35 30.181 -20.652 -6.116 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.022 -20.523 -4.543 1.00 1.00 C ATOM 499 CZ TYR A 35 30.726 -20.156 -4.925 1.00 1.00 C ATOM 500 OH TYR A 35 29.986 -19.306 -4.128 1.00 1.00 O ATOM 0 H TYR A 35 34.233 -24.838 -6.690 1.00 1.00 H new ATOM 0 HA TYR A 35 31.550 -24.212 -6.728 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.056 -22.887 -7.038 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.099 -22.413 -8.428 1.00 1.00 H new ATOM 0 HD1 TYR A 35 30.511 -21.897 -7.841 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.772 -21.668 -5.054 1.00 1.00 H new ATOM 0 HE1 TYR A 35 29.181 -20.369 -6.412 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.442 -20.140 -3.625 1.00 1.00 H new ATOM 0 HH TYR A 35 30.512 -19.056 -3.339 1.00 1.00 H new ATOM 510 N MET A 36 32.752 -24.589 -9.796 1.00 1.00 N ATOM 511 CA MET A 36 32.358 -24.859 -11.174 1.00 1.00 C ATOM 512 C MET A 36 31.330 -25.985 -11.229 1.00 1.00 C ATOM 513 O MET A 36 30.203 -25.788 -11.684 1.00 1.00 O ATOM 514 CB MET A 36 33.585 -25.243 -12.003 1.00 1.00 C ATOM 515 CG MET A 36 34.211 -23.982 -12.600 1.00 1.00 C ATOM 516 SD MET A 36 33.136 -23.331 -13.904 1.00 1.00 S ATOM 517 CE MET A 36 32.896 -21.682 -13.198 1.00 1.00 C ATOM 0 H MET A 36 33.757 -24.495 -9.651 1.00 1.00 H new ATOM 0 HA MET A 36 31.910 -23.955 -11.587 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.312 -25.762 -11.378 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.299 -25.932 -12.798 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.353 -23.231 -11.823 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.196 -24.210 -13.007 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.250 -21.096 -13.852 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.432 -21.771 -12.216 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.861 -21.184 -13.100 1.00 1.00 H new ATOM 527 N LEU A 37 31.728 -27.165 -10.768 1.00 1.00 N ATOM 528 CA LEU A 37 30.833 -28.316 -10.772 1.00 1.00 C ATOM 529 C LEU A 37 29.478 -27.949 -10.175 1.00 1.00 C ATOM 530 O LEU A 37 28.450 -28.504 -10.561 1.00 1.00 O ATOM 531 CB LEU A 37 31.454 -29.462 -9.971 1.00 1.00 C ATOM 532 CG LEU A 37 30.512 -30.667 -9.986 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.301 -31.928 -10.340 1.00 1.00 C ATOM 534 CD2 LEU A 37 29.880 -30.834 -8.602 1.00 1.00 C ATOM 0 H LEU A 37 32.657 -27.349 -10.389 1.00 1.00 H new ATOM 0 HA LEU A 37 30.685 -28.632 -11.805 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.419 -29.736 -10.398 1.00 1.00 H new ATOM 0 HB3 LEU A 37 31.638 -29.144 -8.945 1.00 1.00 H new ATOM 0 HG LEU A 37 29.730 -30.508 -10.728 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.629 -32.786 -10.351 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.754 -31.809 -11.324 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.083 -32.088 -9.598 1.00 1.00 H new ATOM 0 HD21 LEU A 37 29.208 -31.692 -8.610 1.00 1.00 H new ATOM 0 HD22 LEU A 37 30.663 -30.993 -7.861 1.00 1.00 H new ATOM 0 HD23 LEU A 37 29.318 -29.935 -8.348 1.00 1.00 H new ATOM 546 N VAL A 38 29.485 -27.012 -9.232 1.00 1.00 N ATOM 547 CA VAL A 38 28.247 -26.582 -8.590 1.00 1.00 C ATOM 548 C VAL A 38 27.714 -25.315 -9.252 1.00 1.00 C ATOM 549 O VAL A 38 26.614 -24.857 -8.942 1.00 1.00 O ATOM 550 CB VAL A 38 28.492 -26.322 -7.103 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.223 -25.752 -6.468 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.862 -27.637 -6.412 1.00 1.00 C ATOM 0 H VAL A 38 30.325 -26.540 -8.898 1.00 1.00 H new ATOM 0 HA VAL A 38 27.507 -27.375 -8.701 1.00 1.00 H new ATOM 0 HB VAL A 38 29.307 -25.607 -6.988 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.398 -25.567 -5.408 1.00 1.00 H new ATOM 0 HG12 VAL A 38 26.958 -24.817 -6.961 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.407 -26.466 -6.582 1.00 1.00 H new ATOM 0 HG21 VAL A 38 29.037 -27.454 -5.352 1.00 1.00 H new ATOM 0 HG22 VAL A 38 28.046 -28.351 -6.527 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.766 -28.044 -6.864 1.00 1.00 H new ATOM 562 N PHE A 39 28.502 -24.755 -10.163 1.00 1.00 N ATOM 563 CA PHE A 39 28.102 -23.542 -10.863 1.00 1.00 C ATOM 564 C PHE A 39 27.353 -23.887 -12.146 1.00 1.00 C ATOM 565 O PHE A 39 26.201 -23.494 -12.330 1.00 1.00 O ATOM 566 CB PHE A 39 29.337 -22.706 -11.206 1.00 1.00 C ATOM 567 CG PHE A 39 28.924 -21.278 -11.468 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.476 -20.901 -12.740 1.00 1.00 C ATOM 569 CD2 PHE A 39 28.991 -20.329 -10.440 1.00 1.00 C ATOM 570 CE1 PHE A 39 28.094 -19.576 -12.984 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.610 -19.005 -10.685 1.00 1.00 C ATOM 572 CZ PHE A 39 28.162 -18.628 -11.956 1.00 1.00 C ATOM 0 H PHE A 39 29.416 -25.119 -10.432 1.00 1.00 H new ATOM 0 HA PHE A 39 27.443 -22.970 -10.210 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.053 -22.743 -10.385 1.00 1.00 H new ATOM 0 HB3 PHE A 39 29.835 -23.118 -12.083 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.425 -21.632 -13.533 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.337 -20.619 -9.459 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.747 -19.286 -13.965 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.662 -18.273 -9.892 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.869 -17.606 -12.144 1.00 1.00 H new ATOM 582 N LEU A 40 28.016 -24.623 -13.031 1.00 1.00 N ATOM 583 CA LEU A 40 27.401 -25.012 -14.294 1.00 1.00 C ATOM 584 C LEU A 40 26.253 -25.990 -14.058 1.00 1.00 C ATOM 585 O LEU A 40 25.541 -26.356 -14.993 1.00 1.00 O ATOM 586 CB LEU A 40 28.443 -25.647 -15.222 1.00 1.00 C ATOM 587 CG LEU A 40 29.301 -26.652 -14.448 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.322 -27.986 -15.197 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.730 -26.116 -14.334 1.00 1.00 C ATOM 0 H LEU A 40 28.970 -24.959 -12.899 1.00 1.00 H new ATOM 0 HA LEU A 40 27.003 -24.115 -14.767 1.00 1.00 H new ATOM 0 HB2 LEU A 40 27.944 -26.147 -16.052 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.077 -24.872 -15.652 1.00 1.00 H new ATOM 0 HG LEU A 40 28.882 -26.798 -13.452 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.932 -28.702 -14.647 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.305 -28.369 -15.287 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.743 -27.838 -16.191 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.343 -26.829 -13.783 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.146 -25.974 -15.331 1.00 1.00 H new ATOM 0 HD23 LEU A 40 30.720 -25.163 -13.806 1.00 1.00 H new ATOM 601 N LEU A 41 26.076 -26.399 -12.803 1.00 1.00 N ATOM 602 CA LEU A 41 25.006 -27.329 -12.449 1.00 1.00 C ATOM 603 C LEU A 41 24.112 -26.730 -11.368 1.00 1.00 C ATOM 604 O LEU A 41 23.091 -27.313 -11.003 1.00 1.00 O ATOM 605 CB LEU A 41 25.596 -28.647 -11.940 1.00 1.00 C ATOM 606 CG LEU A 41 26.545 -29.235 -12.989 1.00 1.00 C ATOM 607 CD1 LEU A 41 27.159 -30.531 -12.455 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.772 -29.538 -14.277 1.00 1.00 C ATOM 0 H LEU A 41 26.656 -26.103 -12.018 1.00 1.00 H new ATOM 0 HA LEU A 41 24.411 -27.517 -13.343 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.132 -28.478 -11.006 1.00 1.00 H new ATOM 0 HB3 LEU A 41 24.795 -29.354 -11.725 1.00 1.00 H new ATOM 0 HG LEU A 41 27.334 -28.513 -13.200 1.00 1.00 H new ATOM 0 HD11 LEU A 41 27.834 -30.949 -13.202 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.715 -30.321 -11.541 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.366 -31.248 -12.241 1.00 1.00 H new ATOM 0 HD21 LEU A 41 26.452 -29.956 -15.020 1.00 1.00 H new ATOM 0 HD22 LEU A 41 24.980 -30.256 -14.065 1.00 1.00 H new ATOM 0 HD23 LEU A 41 25.334 -28.618 -14.663 1.00 1.00 H new ATOM 620 N GLY A 42 24.504 -25.568 -10.853 1.00 1.00 N ATOM 621 CA GLY A 42 23.727 -24.910 -9.808 1.00 1.00 C ATOM 622 C GLY A 42 23.646 -23.404 -10.039 1.00 1.00 C ATOM 623 O GLY A 42 23.315 -22.647 -9.128 1.00 1.00 O ATOM 0 H GLY A 42 25.346 -25.067 -11.138 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.722 -25.330 -9.781 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.181 -25.107 -8.837 1.00 1.00 H new ATOM 627 N THR A 43 23.946 -22.973 -11.260 1.00 1.00 N ATOM 628 CA THR A 43 23.895 -21.553 -11.586 1.00 1.00 C ATOM 629 C THR A 43 23.746 -21.353 -13.091 1.00 1.00 C ATOM 630 O THR A 43 24.034 -20.277 -13.615 1.00 1.00 O ATOM 631 CB THR A 43 25.167 -20.853 -11.094 1.00 1.00 C ATOM 632 OG1 THR A 43 25.306 -21.057 -9.696 1.00 1.00 O ATOM 633 CG2 THR A 43 25.082 -19.352 -11.387 1.00 1.00 C ATOM 0 H THR A 43 24.224 -23.579 -12.032 1.00 1.00 H new ATOM 0 HA THR A 43 23.029 -21.117 -11.087 1.00 1.00 H new ATOM 0 HB THR A 43 26.031 -21.269 -11.612 1.00 1.00 H new ATOM 0 HG1 THR A 43 24.442 -21.320 -9.316 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.989 -18.861 -11.035 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.978 -19.196 -12.461 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.218 -18.930 -10.874 1.00 1.00 H new ATOM 641 N THR A 44 23.288 -22.398 -13.775 1.00 1.00 N ATOM 642 CA THR A 44 23.095 -22.336 -15.220 1.00 1.00 C ATOM 643 C THR A 44 21.687 -22.794 -15.580 1.00 1.00 C ATOM 644 O THR A 44 20.975 -22.119 -16.325 1.00 1.00 O ATOM 645 CB THR A 44 24.121 -23.227 -15.924 1.00 1.00 C ATOM 646 OG1 THR A 44 25.352 -22.527 -16.041 1.00 1.00 O ATOM 647 CG2 THR A 44 23.608 -23.597 -17.316 1.00 1.00 C ATOM 0 H THR A 44 23.045 -23.294 -13.354 1.00 1.00 H new ATOM 0 HA THR A 44 23.230 -21.305 -15.548 1.00 1.00 H new ATOM 0 HB THR A 44 24.273 -24.136 -15.342 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.011 -23.097 -16.490 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.339 -24.232 -17.817 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.664 -24.134 -17.225 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.455 -22.690 -17.900 1.00 1.00 H new ATOM 655 N GLY A 45 21.292 -23.941 -15.039 1.00 1.00 N ATOM 656 CA GLY A 45 19.964 -24.487 -15.299 1.00 1.00 C ATOM 657 C GLY A 45 19.093 -24.394 -14.051 1.00 1.00 C ATOM 658 O GLY A 45 17.919 -24.765 -14.072 1.00 1.00 O ATOM 0 H GLY A 45 21.870 -24.510 -14.420 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.495 -23.942 -16.118 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.048 -25.527 -15.614 1.00 1.00 H new ATOM 662 N ASN A 46 19.678 -23.896 -12.967 1.00 1.00 N ATOM 663 CA ASN A 46 18.951 -23.757 -11.711 1.00 1.00 C ATOM 664 C ASN A 46 18.560 -22.301 -11.478 1.00 1.00 C ATOM 665 O ASN A 46 17.389 -21.991 -11.260 1.00 1.00 O ATOM 666 CB ASN A 46 19.820 -24.246 -10.548 1.00 1.00 C ATOM 667 CG ASN A 46 20.010 -23.127 -9.531 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.987 -22.277 -9.686 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 19.248 -23.023 -8.570 1.00 1.00 N flip ATOM 0 H ASN A 46 20.648 -23.583 -12.933 1.00 1.00 H new ATOM 0 HA ASN A 46 18.045 -24.361 -11.767 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.352 -25.107 -10.070 1.00 1.00 H new ATOM 0 HB3 ASN A 46 20.789 -24.577 -10.922 1.00 1.00 H new ATOM 0 HD21 ASN A 46 18.484 -23.689 -8.450 1.00 1.00 H new ATOM 0 HD22 ASN A 46 19.380 -22.271 -7.893 1.00 1.00 H new ATOM 676 N GLY A 47 19.547 -21.412 -11.527 1.00 1.00 N ATOM 677 CA GLY A 47 19.291 -19.993 -11.321 1.00 1.00 C ATOM 678 C GLY A 47 18.407 -19.436 -12.430 1.00 1.00 C ATOM 679 O GLY A 47 17.333 -18.896 -12.167 1.00 1.00 O ATOM 0 H GLY A 47 20.523 -21.647 -11.706 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.809 -19.842 -10.355 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.235 -19.449 -11.294 1.00 1.00 H new ATOM 683 N LEU A 48 18.866 -19.574 -13.668 1.00 1.00 N ATOM 684 CA LEU A 48 18.107 -19.082 -14.812 1.00 1.00 C ATOM 685 C LEU A 48 16.640 -19.482 -14.689 1.00 1.00 C ATOM 686 O LEU A 48 15.746 -18.652 -14.859 1.00 1.00 O ATOM 687 CB LEU A 48 18.691 -19.653 -16.110 1.00 1.00 C ATOM 688 CG LEU A 48 18.016 -18.998 -17.323 1.00 1.00 C ATOM 689 CD1 LEU A 48 18.348 -17.503 -17.373 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.520 -19.670 -18.603 1.00 1.00 C ATOM 0 H LEU A 48 19.753 -20.019 -13.905 1.00 1.00 H new ATOM 0 HA LEU A 48 18.175 -17.994 -14.833 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.766 -19.477 -16.143 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.544 -20.733 -16.141 1.00 1.00 H new ATOM 0 HG LEU A 48 16.936 -19.119 -17.237 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.863 -17.051 -18.238 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.991 -17.020 -16.463 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.427 -17.372 -17.453 1.00 1.00 H new ATOM 0 HD21 LEU A 48 18.044 -19.209 -19.468 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.601 -19.549 -18.676 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.275 -20.732 -18.577 1.00 1.00 H new ATOM 702 N VAL A 49 16.399 -20.754 -14.392 1.00 1.00 N ATOM 703 CA VAL A 49 15.037 -21.249 -14.248 1.00 1.00 C ATOM 704 C VAL A 49 14.332 -20.548 -13.090 1.00 1.00 C ATOM 705 O VAL A 49 13.393 -19.779 -13.297 1.00 1.00 O ATOM 706 CB VAL A 49 15.051 -22.758 -14.000 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.733 -23.181 -13.350 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.221 -23.490 -15.332 1.00 1.00 C ATOM 0 H VAL A 49 17.124 -21.456 -14.247 1.00 1.00 H new ATOM 0 HA VAL A 49 14.496 -21.039 -15.170 1.00 1.00 H new ATOM 0 HB VAL A 49 15.879 -23.010 -13.337 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.743 -24.257 -13.173 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.611 -22.659 -12.401 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.904 -22.930 -14.012 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.231 -24.566 -15.157 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.393 -23.238 -15.994 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.160 -23.189 -15.795 1.00 1.00 H new ATOM 718 N LEU A 50 14.792 -20.819 -11.874 1.00 1.00 N ATOM 719 CA LEU A 50 14.201 -20.208 -10.689 1.00 1.00 C ATOM 720 C LEU A 50 14.176 -18.689 -10.827 1.00 1.00 C ATOM 721 O LEU A 50 13.395 -18.011 -10.161 1.00 1.00 O ATOM 722 CB LEU A 50 15.003 -20.597 -9.444 1.00 1.00 C ATOM 723 CG LEU A 50 14.995 -22.121 -9.276 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.875 -22.506 -8.087 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.564 -22.613 -9.027 1.00 1.00 C ATOM 0 H LEU A 50 15.567 -21.454 -11.683 1.00 1.00 H new ATOM 0 HA LEU A 50 13.178 -20.570 -10.588 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.028 -20.237 -9.533 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.575 -20.122 -8.561 1.00 1.00 H new ATOM 0 HG LEU A 50 15.381 -22.582 -10.185 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.870 -23.589 -7.966 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.895 -22.165 -8.264 1.00 1.00 H new ATOM 0 HD13 LEU A 50 15.488 -22.038 -7.182 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.567 -23.697 -8.909 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.173 -22.150 -8.121 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.934 -22.342 -9.874 1.00 1.00 H new ATOM 737 N TRP A 51 15.032 -18.164 -11.695 1.00 1.00 N ATOM 738 CA TRP A 51 15.097 -16.723 -11.914 1.00 1.00 C ATOM 739 C TRP A 51 14.039 -16.289 -12.921 1.00 1.00 C ATOM 740 O TRP A 51 13.358 -15.282 -12.727 1.00 1.00 O ATOM 741 CB TRP A 51 16.484 -16.333 -12.427 1.00 1.00 C ATOM 742 CG TRP A 51 16.489 -14.884 -12.793 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.792 -13.870 -11.950 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.184 -14.269 -14.079 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.693 -12.673 -12.636 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.321 -12.868 -13.952 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.806 -14.789 -15.330 1.00 1.00 C ATOM 748 CZ2 TRP A 51 16.091 -12.010 -15.028 1.00 1.00 C ATOM 749 CZ3 TRP A 51 15.574 -13.929 -16.417 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.716 -12.542 -16.265 1.00 1.00 C ATOM 0 H TRP A 51 15.687 -18.709 -12.256 1.00 1.00 H new ATOM 0 HA TRP A 51 14.909 -16.221 -10.965 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.235 -16.529 -11.662 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.747 -16.939 -13.294 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.066 -13.978 -10.911 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.873 -11.759 -12.221 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.693 -15.856 -15.456 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 16.202 -10.943 -14.906 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 15.285 -14.338 -17.374 1.00 1.00 H new ATOM 0 HH2 TRP A 51 15.536 -11.885 -17.103 1.00 1.00 H new ATOM 761 N THR A 52 13.906 -17.057 -13.998 1.00 1.00 N ATOM 762 CA THR A 52 12.926 -16.744 -15.031 1.00 1.00 C ATOM 763 C THR A 52 11.512 -16.986 -14.516 1.00 1.00 C ATOM 764 O THR A 52 10.637 -16.130 -14.645 1.00 1.00 O ATOM 765 CB THR A 52 13.175 -17.609 -16.269 1.00 1.00 C ATOM 766 OG1 THR A 52 14.331 -17.138 -16.948 1.00 1.00 O ATOM 767 CG2 THR A 52 11.966 -17.531 -17.200 1.00 1.00 C ATOM 0 H THR A 52 14.460 -17.894 -14.177 1.00 1.00 H new ATOM 0 HA THR A 52 13.030 -15.692 -15.297 1.00 1.00 H new ATOM 0 HB THR A 52 13.328 -18.644 -15.965 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.504 -16.208 -16.693 1.00 1.00 H new ATOM 0 HG21 THR A 52 12.145 -18.147 -18.081 1.00 1.00 H new ATOM 0 HG22 THR A 52 11.081 -17.893 -16.678 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.809 -16.497 -17.507 1.00 1.00 H new ATOM 775 N VAL A 53 11.294 -18.160 -13.931 1.00 1.00 N ATOM 776 CA VAL A 53 9.981 -18.505 -13.399 1.00 1.00 C ATOM 777 C VAL A 53 9.518 -17.451 -12.399 1.00 1.00 C ATOM 778 O VAL A 53 8.361 -17.032 -12.416 1.00 1.00 O ATOM 779 CB VAL A 53 10.036 -19.872 -12.717 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.754 -20.092 -11.911 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.163 -20.966 -13.779 1.00 1.00 C ATOM 0 H VAL A 53 12.004 -18.883 -13.814 1.00 1.00 H new ATOM 0 HA VAL A 53 9.271 -18.543 -14.225 1.00 1.00 H new ATOM 0 HB VAL A 53 10.897 -19.911 -12.049 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.793 -21.067 -11.425 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.661 -19.312 -11.155 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.893 -20.054 -12.579 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.202 -21.941 -13.294 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.302 -20.927 -14.446 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.075 -20.810 -14.355 1.00 1.00 H new ATOM 791 N PHE A 54 10.430 -17.027 -11.531 1.00 1.00 N ATOM 792 CA PHE A 54 10.104 -16.020 -10.529 1.00 1.00 C ATOM 793 C PHE A 54 9.668 -14.721 -11.200 1.00 1.00 C ATOM 794 O PHE A 54 9.074 -13.852 -10.563 1.00 1.00 O ATOM 795 CB PHE A 54 11.321 -15.754 -9.642 1.00 1.00 C ATOM 796 CG PHE A 54 11.256 -16.641 -8.421 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.881 -17.983 -8.550 1.00 1.00 C ATOM 798 CD2 PHE A 54 11.572 -16.120 -7.160 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.821 -18.804 -7.418 1.00 1.00 C ATOM 800 CE2 PHE A 54 11.511 -16.941 -6.028 1.00 1.00 C ATOM 801 CZ PHE A 54 11.136 -18.284 -6.157 1.00 1.00 C ATOM 0 H PHE A 54 11.393 -17.362 -11.501 1.00 1.00 H new ATOM 0 HA PHE A 54 9.283 -16.394 -9.917 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.239 -15.948 -10.197 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.345 -14.706 -9.343 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.638 -18.385 -9.522 1.00 1.00 H new ATOM 0 HD2 PHE A 54 11.863 -15.085 -7.061 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.531 -19.840 -7.517 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.753 -16.539 -5.055 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.090 -18.918 -5.284 1.00 1.00 H new ATOM 811 N ARG A 55 9.968 -14.599 -12.489 1.00 1.00 N ATOM 812 CA ARG A 55 9.605 -13.403 -13.240 1.00 1.00 C ATOM 813 C ARG A 55 8.413 -13.679 -14.151 1.00 1.00 C ATOM 814 O ARG A 55 7.888 -12.767 -14.790 1.00 1.00 O ATOM 815 CB ARG A 55 10.794 -12.933 -14.080 1.00 1.00 C ATOM 816 CG ARG A 55 11.518 -11.799 -13.353 1.00 1.00 C ATOM 817 CD ARG A 55 12.916 -11.619 -13.946 1.00 1.00 C ATOM 818 NE ARG A 55 12.971 -12.184 -15.289 1.00 1.00 N ATOM 819 CZ ARG A 55 12.536 -11.498 -16.341 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.051 -10.296 -16.181 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.594 -12.025 -17.533 1.00 1.00 N ATOM 0 H ARG A 55 10.459 -15.309 -13.033 1.00 1.00 H new ATOM 0 HA ARG A 55 9.330 -12.623 -12.530 1.00 1.00 H new ATOM 0 HB2 ARG A 55 11.479 -13.762 -14.255 1.00 1.00 H new ATOM 0 HB3 ARG A 55 10.450 -12.592 -15.057 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.951 -10.873 -13.446 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.590 -12.023 -12.289 1.00 1.00 H new ATOM 0 HD2 ARG A 55 13.171 -10.560 -13.979 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.654 -12.105 -13.309 1.00 1.00 H new ATOM 0 HE ARG A 55 13.350 -13.122 -15.423 1.00 1.00 H new ATOM 0 HH11 ARG A 55 12.006 -9.884 -15.249 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.717 -9.769 -16.988 1.00 1.00 H new ATOM 0 HH21 ARG A 55 12.973 -12.964 -17.658 1.00 1.00 H new ATOM 0 HH22 ARG A 55 12.260 -11.498 -18.340 1.00 1.00 H new ATOM 835 N LYS A 56 7.993 -14.941 -14.206 1.00 1.00 N ATOM 836 CA LYS A 56 6.859 -15.327 -15.042 1.00 1.00 C ATOM 837 C LYS A 56 5.649 -15.665 -14.176 1.00 1.00 C ATOM 838 O LYS A 56 4.505 -15.532 -14.611 1.00 1.00 O ATOM 839 CB LYS A 56 7.252 -16.524 -15.930 1.00 1.00 C ATOM 840 CG LYS A 56 6.617 -17.827 -15.418 1.00 1.00 C ATOM 841 CD LYS A 56 7.195 -19.017 -16.190 1.00 1.00 C ATOM 842 CE LYS A 56 6.061 -19.769 -16.890 1.00 1.00 C ATOM 843 NZ LYS A 56 5.345 -18.841 -17.810 1.00 1.00 N ATOM 0 H LYS A 56 8.417 -15.709 -13.686 1.00 1.00 H new ATOM 0 HA LYS A 56 6.587 -14.490 -15.685 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.933 -16.339 -16.956 1.00 1.00 H new ATOM 0 HB3 LYS A 56 8.337 -16.627 -15.947 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.811 -17.943 -14.352 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.535 -17.790 -15.543 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.923 -18.670 -16.923 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.723 -19.685 -15.509 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.461 -20.615 -17.448 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.368 -20.173 -16.152 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.990 -19.372 -18.631 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.546 -18.403 -17.309 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.999 -18.100 -18.133 1.00 1.00 H new ATOM 857 N LYS A 57 5.910 -16.103 -12.949 1.00 1.00 N ATOM 858 CA LYS A 57 4.835 -16.458 -12.028 1.00 1.00 C ATOM 859 C LYS A 57 4.624 -15.353 -10.998 1.00 1.00 C ATOM 860 O LYS A 57 3.515 -15.161 -10.497 1.00 1.00 O ATOM 861 CB LYS A 57 5.171 -17.768 -11.313 1.00 1.00 C ATOM 862 CG LYS A 57 3.878 -18.459 -10.877 1.00 1.00 C ATOM 863 CD LYS A 57 4.185 -19.464 -9.765 1.00 1.00 C ATOM 864 CE LYS A 57 3.297 -20.699 -9.933 1.00 1.00 C ATOM 865 NZ LYS A 57 3.606 -21.360 -11.232 1.00 1.00 N ATOM 0 H LYS A 57 6.850 -16.220 -12.570 1.00 1.00 H new ATOM 0 HA LYS A 57 3.917 -16.583 -12.602 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.739 -18.421 -11.976 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.800 -17.570 -10.445 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.159 -17.719 -10.525 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.421 -18.968 -11.726 1.00 1.00 H new ATOM 0 HD2 LYS A 57 5.236 -19.751 -9.800 1.00 1.00 H new ATOM 0 HD3 LYS A 57 4.011 -19.008 -8.790 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.463 -21.394 -9.110 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.246 -20.412 -9.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.532 -22.392 -11.123 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 2.930 -21.039 -11.954 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.572 -21.112 -11.527 1.00 1.00 H new ATOM 879 N GLY A 58 5.694 -14.629 -10.686 1.00 1.00 N ATOM 880 CA GLY A 58 5.614 -13.546 -9.713 1.00 1.00 C ATOM 881 C GLY A 58 5.110 -12.265 -10.362 1.00 1.00 C ATOM 882 O GLY A 58 4.483 -11.431 -9.708 1.00 1.00 O ATOM 0 H GLY A 58 6.620 -14.771 -11.089 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.948 -13.832 -8.899 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.597 -13.373 -9.274 1.00 1.00 H new ATOM 886 N HIS A 59 5.389 -12.112 -11.650 1.00 1.00 N ATOM 887 CA HIS A 59 4.961 -10.924 -12.375 1.00 1.00 C ATOM 888 C HIS A 59 3.445 -10.765 -12.294 1.00 1.00 C ATOM 889 O HIS A 59 2.940 -9.678 -12.015 1.00 1.00 O ATOM 890 CB HIS A 59 5.389 -11.021 -13.840 1.00 1.00 C ATOM 891 CG HIS A 59 4.960 -9.778 -14.568 1.00 1.00 C ATOM 892 ND1 HIS A 59 4.599 -8.531 -14.121 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 4.864 -9.726 -15.950 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 4.284 -7.717 -15.205 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 4.461 -8.487 -16.283 1.00 1.00 N flip ATOM 0 H HIS A 59 5.906 -12.790 -12.210 1.00 1.00 H new ATOM 0 HA HIS A 59 5.432 -10.054 -11.918 1.00 1.00 H new ATOM 0 HB2 HIS A 59 6.470 -11.140 -13.907 1.00 1.00 H new ATOM 0 HB3 HIS A 59 4.942 -11.900 -14.304 1.00 1.00 H new ATOM 0 HD2 HIS A 59 5.075 -10.534 -16.635 1.00 1.00 H new ATOM 0 HE1 HIS A 59 3.965 -6.685 -15.180 1.00 1.00 H new ATOM 0 HE2 HIS A 59 4.309 -8.173 -17.242 1.00 1.00 H new