USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 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= -0.108 X(o=-0.11,f=-0.42) USER MOD Single : A 16 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.1) USER MOD Single : A 17 SER OG : rot -78:sc= 0.423! USER MOD Single : A 19 CYS SG : rot -28:sc= 0.0699 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00518 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= -0.691 (180deg=-1.29!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 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 142:sc= -0.648! USER MOD Single : A 44 THR OG1 : rot 165:sc= -0.691 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.157 F(o=-1.1,f=-0.16) USER MOD Single : A 52 THR OG1 : rot -8:sc= 1.2 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 150:sc= -0.195 (180deg=-0.752) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.347 F(o=-1.3!,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 43.359 -11.725 14.308 1.00 1.00 N ATOM 165 CA GLY A 12 42.366 -12.653 14.836 1.00 1.00 C ATOM 166 C GLY A 12 41.356 -13.023 13.759 1.00 1.00 C ATOM 167 O GLY A 12 40.811 -14.127 13.754 1.00 1.00 O ATOM 0 HA2 GLY A 12 42.860 -13.552 15.204 1.00 1.00 H new ATOM 0 HA3 GLY A 12 41.852 -12.201 15.685 1.00 1.00 H new ATOM 171 N ALA A 13 41.113 -12.090 12.844 1.00 1.00 N ATOM 172 CA ALA A 13 40.171 -12.318 11.757 1.00 1.00 C ATOM 173 C ALA A 13 40.917 -12.532 10.445 1.00 1.00 C ATOM 174 O ALA A 13 40.385 -13.126 9.506 1.00 1.00 O ATOM 175 CB ALA A 13 39.233 -11.118 11.621 1.00 1.00 C ATOM 0 H ALA A 13 41.555 -11.171 12.835 1.00 1.00 H new ATOM 0 HA ALA A 13 39.588 -13.211 11.984 1.00 1.00 H new ATOM 0 HB1 ALA A 13 38.531 -11.295 10.806 1.00 1.00 H new ATOM 0 HB2 ALA A 13 38.682 -10.980 12.551 1.00 1.00 H new ATOM 0 HB3 ALA A 13 39.817 -10.222 11.409 1.00 1.00 H new ATOM 181 N ASP A 14 42.153 -12.044 10.391 1.00 1.00 N ATOM 182 CA ASP A 14 42.972 -12.184 9.191 1.00 1.00 C ATOM 183 C ASP A 14 44.075 -13.215 9.412 1.00 1.00 C ATOM 184 O ASP A 14 44.663 -13.722 8.457 1.00 1.00 O ATOM 185 CB ASP A 14 43.597 -10.836 8.827 1.00 1.00 C ATOM 186 CG ASP A 14 42.535 -9.908 8.250 1.00 1.00 C ATOM 187 OD1 ASP A 14 41.410 -10.354 8.090 1.00 1.00 O ATOM 188 OD2 ASP A 14 42.860 -8.765 7.975 1.00 1.00 O ATOM 0 H ASP A 14 42.607 -11.551 11.159 1.00 1.00 H new ATOM 0 HA ASP A 14 42.333 -12.522 8.375 1.00 1.00 H new ATOM 0 HB2 ASP A 14 44.046 -10.383 9.711 1.00 1.00 H new ATOM 0 HB3 ASP A 14 44.398 -10.981 8.102 1.00 1.00 H new ATOM 193 N ASN A 15 44.348 -13.521 10.676 1.00 1.00 N ATOM 194 CA ASN A 15 45.382 -14.494 11.010 1.00 1.00 C ATOM 195 C ASN A 15 45.096 -15.832 10.336 1.00 1.00 C ATOM 196 O ASN A 15 46.011 -16.606 10.057 1.00 1.00 O ATOM 197 CB ASN A 15 45.448 -14.687 12.526 1.00 1.00 C ATOM 198 CG ASN A 15 46.131 -16.010 12.853 1.00 1.00 C ATOM 199 OD1 ASN A 15 45.466 -17.039 12.979 1.00 1.00 O ATOM 200 ND2 ASN A 15 47.427 -16.047 13.000 1.00 1.00 N ATOM 0 H ASN A 15 43.872 -13.113 11.481 1.00 1.00 H new ATOM 0 HA ASN A 15 46.339 -14.117 10.651 1.00 1.00 H new ATOM 0 HB2 ASN A 15 45.996 -13.863 12.982 1.00 1.00 H new ATOM 0 HB3 ASN A 15 44.443 -14.673 12.947 1.00 1.00 H new ATOM 0 HD21 ASN A 15 47.890 -16.929 13.219 1.00 1.00 H new ATOM 0 HD22 ASN A 15 47.977 -15.194 12.895 1.00 1.00 H new ATOM 207 N GLN A 16 43.819 -16.098 10.079 1.00 1.00 N ATOM 208 CA GLN A 16 43.423 -17.346 9.437 1.00 1.00 C ATOM 209 C GLN A 16 43.475 -17.209 7.919 1.00 1.00 C ATOM 210 O GLN A 16 43.283 -18.182 7.191 1.00 1.00 O ATOM 211 CB GLN A 16 42.006 -17.729 9.868 1.00 1.00 C ATOM 212 CG GLN A 16 40.997 -16.803 9.186 1.00 1.00 C ATOM 213 CD GLN A 16 40.498 -17.438 7.893 1.00 1.00 C ATOM 214 OE1 GLN A 16 40.166 -18.624 7.870 1.00 1.00 O ATOM 215 NE2 GLN A 16 40.426 -16.717 6.807 1.00 1.00 N ATOM 0 H GLN A 16 43.046 -15.471 10.304 1.00 1.00 H new ATOM 0 HA GLN A 16 44.119 -18.126 9.744 1.00 1.00 H new ATOM 0 HB2 GLN A 16 41.801 -18.766 9.602 1.00 1.00 H new ATOM 0 HB3 GLN A 16 41.911 -17.653 10.951 1.00 1.00 H new ATOM 0 HG2 GLN A 16 40.158 -16.611 9.854 1.00 1.00 H new ATOM 0 HG3 GLN A 16 41.461 -15.840 8.973 1.00 1.00 H new ATOM 0 HE21 GLN A 16 40.701 -15.735 6.828 1.00 1.00 H new ATOM 0 HE22 GLN A 16 40.094 -17.136 5.938 1.00 1.00 H new ATOM 224 N SER A 17 43.736 -15.993 7.448 1.00 1.00 N ATOM 225 CA SER A 17 43.811 -15.740 6.015 1.00 1.00 C ATOM 226 C SER A 17 45.243 -15.901 5.516 1.00 1.00 C ATOM 227 O SER A 17 45.522 -16.736 4.657 1.00 1.00 O ATOM 228 CB SER A 17 43.319 -14.325 5.708 1.00 1.00 C ATOM 229 OG SER A 17 44.312 -13.387 6.099 1.00 1.00 O ATOM 0 H SER A 17 43.898 -15.174 8.034 1.00 1.00 H new ATOM 0 HA SER A 17 43.177 -16.464 5.504 1.00 1.00 H new ATOM 0 HB2 SER A 17 43.107 -14.224 4.644 1.00 1.00 H new ATOM 0 HB3 SER A 17 42.388 -14.128 6.239 1.00 1.00 H new ATOM 0 HG SER A 17 44.280 -13.263 7.071 1.00 1.00 H new ATOM 235 N GLU A 18 46.149 -15.094 6.062 1.00 1.00 N ATOM 236 CA GLU A 18 47.551 -15.156 5.665 1.00 1.00 C ATOM 237 C GLU A 18 48.027 -16.604 5.606 1.00 1.00 C ATOM 238 O GLU A 18 48.581 -17.045 4.599 1.00 1.00 O ATOM 239 CB GLU A 18 48.411 -14.374 6.658 1.00 1.00 C ATOM 240 CG GLU A 18 47.751 -13.024 6.953 1.00 1.00 C ATOM 241 CD GLU A 18 48.802 -12.019 7.409 1.00 1.00 C ATOM 242 OE1 GLU A 18 49.081 -11.980 8.597 1.00 1.00 O ATOM 243 OE2 GLU A 18 49.313 -11.303 6.565 1.00 1.00 O ATOM 0 H GLU A 18 45.939 -14.395 6.775 1.00 1.00 H new ATOM 0 HA GLU A 18 47.648 -14.712 4.674 1.00 1.00 H new ATOM 0 HB2 GLU A 18 48.528 -14.943 7.580 1.00 1.00 H new ATOM 0 HB3 GLU A 18 49.410 -14.221 6.249 1.00 1.00 H new ATOM 0 HG2 GLU A 18 47.245 -12.654 6.061 1.00 1.00 H new ATOM 0 HG3 GLU A 18 46.990 -13.143 7.725 1.00 1.00 H new ATOM 250 N CYS A 19 47.808 -17.338 6.692 1.00 1.00 N ATOM 251 CA CYS A 19 48.219 -18.736 6.753 1.00 1.00 C ATOM 252 C CYS A 19 47.632 -19.518 5.583 1.00 1.00 C ATOM 253 O CYS A 19 48.224 -20.490 5.114 1.00 1.00 O ATOM 254 CB CYS A 19 47.756 -19.360 8.071 1.00 1.00 C ATOM 255 SG CYS A 19 48.478 -21.011 8.243 1.00 1.00 S ATOM 0 H CYS A 19 47.352 -16.992 7.536 1.00 1.00 H new ATOM 0 HA CYS A 19 49.307 -18.778 6.694 1.00 1.00 H new ATOM 0 HB2 CYS A 19 48.056 -18.731 8.909 1.00 1.00 H new ATOM 0 HB3 CYS A 19 46.668 -19.423 8.094 1.00 1.00 H new ATOM 0 HG CYS A 19 48.687 -21.518 7.064 1.00 1.00 H new ATOM 261 N GLU A 20 46.463 -19.088 5.118 1.00 1.00 N ATOM 262 CA GLU A 20 45.804 -19.757 4.001 1.00 1.00 C ATOM 263 C GLU A 20 46.209 -19.115 2.679 1.00 1.00 C ATOM 264 O GLU A 20 45.938 -19.657 1.606 1.00 1.00 O ATOM 265 CB GLU A 20 44.286 -19.677 4.168 1.00 1.00 C ATOM 266 CG GLU A 20 43.858 -20.517 5.371 1.00 1.00 C ATOM 267 CD GLU A 20 43.999 -22.000 5.048 1.00 1.00 C ATOM 268 OE1 GLU A 20 43.071 -22.554 4.481 1.00 1.00 O ATOM 269 OE2 GLU A 20 45.034 -22.562 5.372 1.00 1.00 O ATOM 0 H GLU A 20 45.956 -18.286 5.493 1.00 1.00 H new ATOM 0 HA GLU A 20 46.113 -20.802 3.993 1.00 1.00 H new ATOM 0 HB2 GLU A 20 43.979 -18.640 4.308 1.00 1.00 H new ATOM 0 HB3 GLU A 20 43.791 -20.037 3.266 1.00 1.00 H new ATOM 0 HG2 GLU A 20 44.470 -20.265 6.237 1.00 1.00 H new ATOM 0 HG3 GLU A 20 42.825 -20.290 5.634 1.00 1.00 H new ATOM 276 N TYR A 21 46.858 -17.958 2.761 1.00 1.00 N ATOM 277 CA TYR A 21 47.296 -17.252 1.563 1.00 1.00 C ATOM 278 C TYR A 21 48.486 -17.962 0.927 1.00 1.00 C ATOM 279 O TYR A 21 48.415 -18.412 -0.216 1.00 1.00 O ATOM 280 CB TYR A 21 47.684 -15.815 1.915 1.00 1.00 C ATOM 281 CG TYR A 21 48.005 -15.056 0.649 1.00 1.00 C ATOM 282 CD1 TYR A 21 46.988 -14.384 -0.040 1.00 1.00 C ATOM 283 CD2 TYR A 21 49.317 -15.025 0.165 1.00 1.00 C ATOM 284 CE1 TYR A 21 47.284 -13.680 -1.213 1.00 1.00 C ATOM 285 CE2 TYR A 21 49.614 -14.323 -1.009 1.00 1.00 C ATOM 286 CZ TYR A 21 48.598 -13.650 -1.698 1.00 1.00 C ATOM 287 OH TYR A 21 48.891 -12.957 -2.855 1.00 1.00 O ATOM 0 H TYR A 21 47.091 -17.492 3.638 1.00 1.00 H new ATOM 0 HA TYR A 21 46.472 -17.240 0.850 1.00 1.00 H new ATOM 0 HB2 TYR A 21 46.868 -15.327 2.448 1.00 1.00 H new ATOM 0 HB3 TYR A 21 48.546 -15.813 2.582 1.00 1.00 H new ATOM 0 HD1 TYR A 21 45.975 -14.409 0.334 1.00 1.00 H new ATOM 0 HD2 TYR A 21 50.101 -15.543 0.697 1.00 1.00 H new ATOM 0 HE1 TYR A 21 46.500 -13.160 -1.744 1.00 1.00 H new ATOM 0 HE2 TYR A 21 50.627 -14.301 -1.383 1.00 1.00 H new ATOM 0 HH TYR A 21 49.848 -13.037 -3.051 1.00 1.00 H new ATOM 297 N THR A 22 49.580 -18.057 1.677 1.00 1.00 N ATOM 298 CA THR A 22 50.781 -18.715 1.177 1.00 1.00 C ATOM 299 C THR A 22 50.455 -20.121 0.681 1.00 1.00 C ATOM 300 O THR A 22 51.240 -20.730 -0.047 1.00 1.00 O ATOM 301 CB THR A 22 51.834 -18.794 2.284 1.00 1.00 C ATOM 302 OG1 THR A 22 51.213 -19.198 3.497 1.00 1.00 O ATOM 303 CG2 THR A 22 52.482 -17.423 2.473 1.00 1.00 C ATOM 0 H THR A 22 49.659 -17.690 2.625 1.00 1.00 H new ATOM 0 HA THR A 22 51.173 -18.130 0.345 1.00 1.00 H new ATOM 0 HB THR A 22 52.599 -19.519 2.007 1.00 1.00 H new ATOM 0 HG1 THR A 22 51.886 -19.251 4.207 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.232 -17.481 3.262 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.958 -17.114 1.542 1.00 1.00 H new ATOM 0 HG23 THR A 22 51.719 -16.695 2.750 1.00 1.00 H new ATOM 311 N ASP A 23 49.293 -20.628 1.079 1.00 1.00 N ATOM 312 CA ASP A 23 48.874 -21.963 0.668 1.00 1.00 C ATOM 313 C ASP A 23 47.909 -21.882 -0.509 1.00 1.00 C ATOM 314 O ASP A 23 48.067 -22.590 -1.503 1.00 1.00 O ATOM 315 CB ASP A 23 48.197 -22.681 1.838 1.00 1.00 C ATOM 316 CG ASP A 23 48.764 -24.089 1.983 1.00 1.00 C ATOM 317 OD1 ASP A 23 49.904 -24.206 2.404 1.00 1.00 O ATOM 318 OD2 ASP A 23 48.052 -25.029 1.672 1.00 1.00 O ATOM 0 H ASP A 23 48.630 -20.140 1.681 1.00 1.00 H new ATOM 0 HA ASP A 23 49.757 -22.523 0.361 1.00 1.00 H new ATOM 0 HB2 ASP A 23 48.354 -22.120 2.759 1.00 1.00 H new ATOM 0 HB3 ASP A 23 47.121 -22.729 1.673 1.00 1.00 H new ATOM 323 N TRP A 24 46.909 -21.014 -0.390 1.00 1.00 N ATOM 324 CA TRP A 24 45.922 -20.849 -1.451 1.00 1.00 C ATOM 325 C TRP A 24 46.605 -20.790 -2.814 1.00 1.00 C ATOM 326 O TRP A 24 46.203 -21.481 -3.751 1.00 1.00 O ATOM 327 CB TRP A 24 45.122 -19.565 -1.225 1.00 1.00 C ATOM 328 CG TRP A 24 44.827 -18.923 -2.543 1.00 1.00 C ATOM 329 CD1 TRP A 24 43.774 -19.225 -3.336 1.00 1.00 C ATOM 330 CD2 TRP A 24 45.573 -17.877 -3.232 1.00 1.00 C ATOM 331 NE1 TRP A 24 43.826 -18.433 -4.468 1.00 1.00 N ATOM 332 CE2 TRP A 24 44.917 -17.586 -4.450 1.00 1.00 C ATOM 333 CE3 TRP A 24 46.744 -17.162 -2.921 1.00 1.00 C ATOM 334 CZ2 TRP A 24 45.404 -16.618 -5.330 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.237 -16.187 -3.804 1.00 1.00 C ATOM 336 CH2 TRP A 24 46.568 -15.916 -5.006 1.00 1.00 C ATOM 0 H TRP A 24 46.761 -20.418 0.424 1.00 1.00 H new ATOM 0 HA TRP A 24 45.248 -21.706 -1.431 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.193 -19.790 -0.702 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.686 -18.879 -0.592 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.016 -19.964 -3.120 1.00 1.00 H new ATOM 0 HE1 TRP A 24 43.142 -18.470 -5.224 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.267 -17.364 -1.998 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 44.885 -16.413 -6.255 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 48.136 -15.643 -3.556 1.00 1.00 H new ATOM 0 HH2 TRP A 24 46.952 -15.165 -5.681 1.00 1.00 H new ATOM 347 N LYS A 25 47.638 -19.961 -2.919 1.00 1.00 N ATOM 348 CA LYS A 25 48.369 -19.819 -4.174 1.00 1.00 C ATOM 349 C LYS A 25 48.715 -21.189 -4.750 1.00 1.00 C ATOM 350 O LYS A 25 48.836 -21.348 -5.965 1.00 1.00 O ATOM 351 CB LYS A 25 49.652 -19.021 -3.943 1.00 1.00 C ATOM 352 CG LYS A 25 50.256 -18.625 -5.292 1.00 1.00 C ATOM 353 CD LYS A 25 51.475 -17.730 -5.064 1.00 1.00 C ATOM 354 CE LYS A 25 51.916 -17.117 -6.395 1.00 1.00 C ATOM 355 NZ LYS A 25 51.383 -17.937 -7.519 1.00 1.00 N ATOM 0 H LYS A 25 47.987 -19.381 -2.156 1.00 1.00 H new ATOM 0 HA LYS A 25 47.735 -19.289 -4.885 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.438 -18.130 -3.353 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.366 -19.616 -3.374 1.00 1.00 H new ATOM 0 HG2 LYS A 25 50.545 -19.517 -5.848 1.00 1.00 H new ATOM 0 HG3 LYS A 25 49.514 -18.100 -5.894 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.232 -16.942 -4.351 1.00 1.00 H new ATOM 0 HD3 LYS A 25 52.290 -18.311 -4.632 1.00 1.00 H new ATOM 0 HE2 LYS A 25 51.553 -16.092 -6.474 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.004 -17.074 -6.446 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 51.817 -17.626 -8.412 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 51.608 -18.939 -7.355 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 50.351 -17.819 -7.576 1.00 1.00 H new ATOM 369 N SER A 26 48.874 -22.173 -3.872 1.00 1.00 N ATOM 370 CA SER A 26 49.208 -23.524 -4.306 1.00 1.00 C ATOM 371 C SER A 26 47.959 -24.401 -4.336 1.00 1.00 C ATOM 372 O SER A 26 47.770 -25.196 -5.258 1.00 1.00 O ATOM 373 CB SER A 26 50.240 -24.137 -3.360 1.00 1.00 C ATOM 374 OG SER A 26 51.377 -24.549 -4.110 1.00 1.00 O ATOM 0 H SER A 26 48.778 -22.062 -2.863 1.00 1.00 H new ATOM 0 HA SER A 26 49.625 -23.469 -5.312 1.00 1.00 H new ATOM 0 HB2 SER A 26 50.533 -23.410 -2.602 1.00 1.00 H new ATOM 0 HB3 SER A 26 49.808 -24.989 -2.834 1.00 1.00 H new ATOM 0 HG SER A 26 52.042 -24.941 -3.507 1.00 1.00 H new ATOM 380 N SER A 27 47.113 -24.252 -3.323 1.00 1.00 N ATOM 381 CA SER A 27 45.885 -25.035 -3.244 1.00 1.00 C ATOM 382 C SER A 27 44.824 -24.462 -4.177 1.00 1.00 C ATOM 383 O SER A 27 43.677 -24.909 -4.178 1.00 1.00 O ATOM 384 CB SER A 27 45.358 -25.039 -1.809 1.00 1.00 C ATOM 385 OG SER A 27 46.209 -25.841 -0.999 1.00 1.00 O ATOM 0 H SER A 27 47.253 -23.601 -2.550 1.00 1.00 H new ATOM 0 HA SER A 27 46.108 -26.057 -3.550 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.320 -24.021 -1.420 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.340 -25.428 -1.784 1.00 1.00 H new ATOM 0 HG SER A 27 45.875 -25.845 -0.078 1.00 1.00 H new ATOM 391 N GLY A 28 45.214 -23.469 -4.969 1.00 1.00 N ATOM 392 CA GLY A 28 44.286 -22.841 -5.903 1.00 1.00 C ATOM 393 C GLY A 28 44.281 -23.574 -7.241 1.00 1.00 C ATOM 394 O GLY A 28 43.613 -23.155 -8.186 1.00 1.00 O ATOM 0 H GLY A 28 46.158 -23.084 -4.984 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.282 -22.842 -5.480 1.00 1.00 H new ATOM 0 HA3 GLY A 28 44.567 -21.799 -6.056 1.00 1.00 H new ATOM 398 N ALA A 29 45.031 -24.671 -7.311 1.00 1.00 N ATOM 399 CA ALA A 29 45.108 -25.459 -8.536 1.00 1.00 C ATOM 400 C ALA A 29 44.332 -26.763 -8.383 1.00 1.00 C ATOM 401 O ALA A 29 44.748 -27.807 -8.885 1.00 1.00 O ATOM 402 CB ALA A 29 46.569 -25.770 -8.865 1.00 1.00 C ATOM 0 H ALA A 29 45.591 -25.032 -6.538 1.00 1.00 H new ATOM 0 HA ALA A 29 44.668 -24.879 -9.347 1.00 1.00 H new ATOM 0 HB1 ALA A 29 46.618 -26.359 -9.781 1.00 1.00 H new ATOM 0 HB2 ALA A 29 47.117 -24.838 -9.003 1.00 1.00 H new ATOM 0 HB3 ALA A 29 47.014 -26.335 -8.046 1.00 1.00 H new ATOM 408 N LEU A 30 43.201 -26.694 -7.688 1.00 1.00 N ATOM 409 CA LEU A 30 42.372 -27.877 -7.473 1.00 1.00 C ATOM 410 C LEU A 30 41.068 -27.510 -6.766 1.00 1.00 C ATOM 411 O LEU A 30 40.048 -28.173 -6.947 1.00 1.00 O ATOM 412 CB LEU A 30 43.133 -28.910 -6.638 1.00 1.00 C ATOM 413 CG LEU A 30 43.584 -28.276 -5.321 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.822 -28.917 -4.160 1.00 1.00 C ATOM 415 CD2 LEU A 30 45.085 -28.509 -5.132 1.00 1.00 C ATOM 0 H LEU A 30 42.839 -25.839 -7.266 1.00 1.00 H new ATOM 0 HA LEU A 30 42.133 -28.302 -8.448 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.496 -29.772 -6.439 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.998 -29.274 -7.192 1.00 1.00 H new ATOM 0 HG LEU A 30 43.380 -27.205 -5.344 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.143 -28.466 -3.221 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.752 -28.755 -4.293 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.027 -29.987 -4.137 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.408 -28.058 -4.194 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.287 -29.580 -5.108 1.00 1.00 H new ATOM 0 HD23 LEU A 30 45.631 -28.056 -5.959 1.00 1.00 H new ATOM 446 N PRO A 32 39.376 -24.588 -7.162 1.00 1.00 N ATOM 447 CA PRO A 32 38.458 -23.863 -8.091 1.00 1.00 C ATOM 448 C PRO A 32 37.481 -24.808 -8.784 1.00 1.00 C ATOM 449 O PRO A 32 36.319 -24.466 -9.000 1.00 1.00 O ATOM 450 CB PRO A 32 39.392 -23.202 -9.112 1.00 1.00 C ATOM 451 CG PRO A 32 40.743 -23.192 -8.478 1.00 1.00 C ATOM 452 CD PRO A 32 40.787 -24.390 -7.537 1.00 1.00 C ATOM 0 HA PRO A 32 37.835 -23.144 -7.559 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.404 -23.758 -10.049 1.00 1.00 H new ATOM 0 HB3 PRO A 32 39.062 -22.190 -9.346 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.526 -23.262 -9.233 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.909 -22.263 -7.932 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.199 -25.271 -8.029 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.410 -24.192 -6.665 1.00 1.00 H new ATOM 460 N ALA A 33 37.961 -25.998 -9.131 1.00 1.00 N ATOM 461 CA ALA A 33 37.121 -26.984 -9.800 1.00 1.00 C ATOM 462 C ALA A 33 35.755 -27.068 -9.126 1.00 1.00 C ATOM 463 O ALA A 33 34.751 -26.623 -9.681 1.00 1.00 O ATOM 464 CB ALA A 33 37.795 -28.357 -9.766 1.00 1.00 C ATOM 0 H ALA A 33 38.920 -26.301 -8.961 1.00 1.00 H new ATOM 0 HA ALA A 33 36.985 -26.674 -10.836 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.160 -29.087 -10.268 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.757 -28.303 -10.275 1.00 1.00 H new ATOM 0 HB3 ALA A 33 37.949 -28.661 -8.731 1.00 1.00 H new ATOM 470 N ILE A 34 35.726 -27.641 -7.928 1.00 1.00 N ATOM 471 CA ILE A 34 34.476 -27.776 -7.189 1.00 1.00 C ATOM 472 C ILE A 34 33.686 -26.473 -7.245 1.00 1.00 C ATOM 473 O ILE A 34 32.531 -26.455 -7.668 1.00 1.00 O ATOM 474 CB ILE A 34 34.769 -28.147 -5.732 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.937 -29.668 -5.621 1.00 1.00 C ATOM 476 CG2 ILE A 34 33.619 -27.685 -4.831 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.578 -30.335 -5.390 1.00 1.00 C ATOM 0 H ILE A 34 36.546 -28.016 -7.451 1.00 1.00 H new ATOM 0 HA ILE A 34 33.881 -28.567 -7.646 1.00 1.00 H new ATOM 0 HB ILE A 34 35.687 -27.654 -5.411 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.392 -30.058 -6.531 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.612 -29.908 -4.800 1.00 1.00 H new ATOM 0 HG21 ILE A 34 33.836 -27.953 -3.797 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.507 -26.604 -4.909 1.00 1.00 H new ATOM 0 HG23 ILE A 34 32.694 -28.169 -5.145 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.711 -31.414 -5.313 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.139 -29.957 -4.467 1.00 1.00 H new ATOM 0 HD13 ILE A 34 32.915 -30.110 -6.226 1.00 1.00 H new ATOM 489 N TYR A 35 34.320 -25.386 -6.819 1.00 1.00 N ATOM 490 CA TYR A 35 33.666 -24.083 -6.828 1.00 1.00 C ATOM 491 C TYR A 35 32.877 -23.895 -8.118 1.00 1.00 C ATOM 492 O TYR A 35 31.707 -23.513 -8.093 1.00 1.00 O ATOM 493 CB TYR A 35 34.712 -22.974 -6.701 1.00 1.00 C ATOM 494 CG TYR A 35 34.622 -22.353 -5.328 1.00 1.00 C ATOM 495 CD1 TYR A 35 35.377 -22.877 -4.272 1.00 1.00 C ATOM 496 CD2 TYR A 35 33.783 -21.254 -5.111 1.00 1.00 C ATOM 497 CE1 TYR A 35 35.292 -22.302 -2.998 1.00 1.00 C ATOM 498 CE2 TYR A 35 33.698 -20.679 -3.837 1.00 1.00 C ATOM 499 CZ TYR A 35 34.453 -21.203 -2.781 1.00 1.00 C ATOM 500 OH TYR A 35 34.369 -20.636 -1.526 1.00 1.00 O ATOM 0 H TYR A 35 35.277 -25.380 -6.466 1.00 1.00 H new ATOM 0 HA TYR A 35 32.980 -24.032 -5.983 1.00 1.00 H new ATOM 0 HB2 TYR A 35 35.710 -23.381 -6.863 1.00 1.00 H new ATOM 0 HB3 TYR A 35 34.548 -22.215 -7.466 1.00 1.00 H new ATOM 0 HD1 TYR A 35 36.025 -23.725 -4.440 1.00 1.00 H new ATOM 0 HD2 TYR A 35 33.201 -20.849 -5.926 1.00 1.00 H new ATOM 0 HE1 TYR A 35 35.874 -22.707 -2.183 1.00 1.00 H new ATOM 0 HE2 TYR A 35 33.050 -19.831 -3.669 1.00 1.00 H new ATOM 0 HH TYR A 35 33.743 -19.882 -1.549 1.00 1.00 H new ATOM 510 N MET A 36 33.525 -24.167 -9.246 1.00 1.00 N ATOM 511 CA MET A 36 32.877 -24.026 -10.541 1.00 1.00 C ATOM 512 C MET A 36 31.802 -25.092 -10.722 1.00 1.00 C ATOM 513 O MET A 36 30.618 -24.779 -10.824 1.00 1.00 O ATOM 514 CB MET A 36 33.911 -24.147 -11.662 1.00 1.00 C ATOM 515 CG MET A 36 34.562 -22.786 -11.904 1.00 1.00 C ATOM 516 SD MET A 36 33.373 -21.680 -12.704 1.00 1.00 S ATOM 517 CE MET A 36 33.388 -20.383 -11.441 1.00 1.00 C ATOM 0 H MET A 36 34.493 -24.485 -9.288 1.00 1.00 H new ATOM 0 HA MET A 36 32.409 -23.042 -10.584 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.670 -24.882 -11.394 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.433 -24.501 -12.575 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.894 -22.357 -10.959 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.446 -22.901 -12.531 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.710 -19.582 -11.734 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.066 -20.800 -10.487 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.398 -19.985 -11.340 1.00 1.00 H new ATOM 527 N LEU A 37 32.225 -26.352 -10.759 1.00 1.00 N ATOM 528 CA LEU A 37 31.288 -27.457 -10.931 1.00 1.00 C ATOM 529 C LEU A 37 30.092 -27.300 -9.998 1.00 1.00 C ATOM 530 O LEU A 37 29.073 -27.967 -10.167 1.00 1.00 O ATOM 531 CB LEU A 37 31.986 -28.789 -10.646 1.00 1.00 C ATOM 532 CG LEU A 37 31.190 -29.930 -11.283 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.822 -30.305 -12.625 1.00 1.00 C ATOM 534 CD2 LEU A 37 31.211 -31.147 -10.355 1.00 1.00 C ATOM 0 H LEU A 37 33.202 -26.632 -10.673 1.00 1.00 H new ATOM 0 HA LEU A 37 30.935 -27.446 -11.962 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.000 -28.773 -11.045 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.069 -28.945 -9.570 1.00 1.00 H new ATOM 0 HG LEU A 37 30.160 -29.610 -11.441 1.00 1.00 H new ATOM 0 HD11 LEU A 37 31.256 -31.118 -13.079 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.810 -29.439 -13.287 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.852 -30.625 -12.465 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.644 -31.960 -10.808 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.241 -31.467 -10.197 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.763 -30.882 -9.397 1.00 1.00 H new ATOM 546 N VAL A 38 30.225 -26.416 -9.014 1.00 1.00 N ATOM 547 CA VAL A 38 29.145 -26.181 -8.061 1.00 1.00 C ATOM 548 C VAL A 38 28.437 -24.863 -8.363 1.00 1.00 C ATOM 549 O VAL A 38 27.292 -24.656 -7.959 1.00 1.00 O ATOM 550 CB VAL A 38 29.702 -26.146 -6.637 1.00 1.00 C ATOM 551 CG1 VAL A 38 28.674 -25.506 -5.701 1.00 1.00 C ATOM 552 CG2 VAL A 38 29.997 -27.573 -6.170 1.00 1.00 C ATOM 0 H VAL A 38 31.062 -25.855 -8.856 1.00 1.00 H new ATOM 0 HA VAL A 38 28.426 -26.995 -8.151 1.00 1.00 H new ATOM 0 HB VAL A 38 30.621 -25.560 -6.621 1.00 1.00 H new ATOM 0 HG11 VAL A 38 29.071 -25.481 -4.686 1.00 1.00 H new ATOM 0 HG12 VAL A 38 28.463 -24.489 -6.033 1.00 1.00 H new ATOM 0 HG13 VAL A 38 27.754 -26.091 -5.716 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.394 -27.549 -5.155 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.078 -28.158 -6.186 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.730 -28.029 -6.836 1.00 1.00 H new ATOM 562 N PHE A 39 29.125 -23.975 -9.072 1.00 1.00 N ATOM 563 CA PHE A 39 28.552 -22.678 -9.418 1.00 1.00 C ATOM 564 C PHE A 39 27.934 -22.714 -10.812 1.00 1.00 C ATOM 565 O PHE A 39 27.205 -21.801 -11.197 1.00 1.00 O ATOM 566 CB PHE A 39 29.635 -21.599 -9.364 1.00 1.00 C ATOM 567 CG PHE A 39 29.007 -20.242 -9.574 1.00 1.00 C ATOM 568 CD1 PHE A 39 28.354 -19.602 -8.514 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.080 -19.623 -10.827 1.00 1.00 C ATOM 570 CE1 PHE A 39 27.773 -18.342 -8.708 1.00 1.00 C ATOM 571 CE2 PHE A 39 28.500 -18.365 -11.021 1.00 1.00 C ATOM 572 CZ PHE A 39 27.846 -17.724 -9.961 1.00 1.00 C ATOM 0 H PHE A 39 30.073 -24.127 -9.416 1.00 1.00 H new ATOM 0 HA PHE A 39 27.769 -22.445 -8.696 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.146 -21.630 -8.402 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.387 -21.786 -10.130 1.00 1.00 H new ATOM 0 HD1 PHE A 39 28.298 -20.079 -7.547 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.584 -20.117 -11.644 1.00 1.00 H new ATOM 0 HE1 PHE A 39 27.269 -17.848 -7.891 1.00 1.00 H new ATOM 0 HE2 PHE A 39 28.556 -17.888 -11.988 1.00 1.00 H new ATOM 0 HZ PHE A 39 27.398 -16.753 -10.111 1.00 1.00 H new ATOM 582 N LEU A 40 28.223 -23.772 -11.561 1.00 1.00 N ATOM 583 CA LEU A 40 27.680 -23.913 -12.908 1.00 1.00 C ATOM 584 C LEU A 40 26.544 -24.930 -12.914 1.00 1.00 C ATOM 585 O LEU A 40 25.867 -25.115 -13.925 1.00 1.00 O ATOM 586 CB LEU A 40 28.788 -24.347 -13.875 1.00 1.00 C ATOM 587 CG LEU A 40 29.275 -25.760 -13.512 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.336 -26.840 -14.076 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.679 -25.969 -14.081 1.00 1.00 C ATOM 0 H LEU A 40 28.825 -24.539 -11.262 1.00 1.00 H new ATOM 0 HA LEU A 40 27.286 -22.950 -13.233 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.415 -24.333 -14.899 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.619 -23.643 -13.829 1.00 1.00 H new ATOM 0 HG LEU A 40 29.285 -25.849 -12.426 1.00 1.00 H new ATOM 0 HD11 LEU A 40 28.709 -27.826 -13.801 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.336 -26.703 -13.665 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.297 -26.757 -15.162 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.029 -26.969 -13.827 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.652 -25.859 -15.165 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.357 -25.228 -13.657 1.00 1.00 H new ATOM 601 N LEU A 41 26.341 -25.581 -11.773 1.00 1.00 N ATOM 602 CA LEU A 41 25.283 -26.579 -11.646 1.00 1.00 C ATOM 603 C LEU A 41 24.048 -25.976 -10.979 1.00 1.00 C ATOM 604 O LEU A 41 22.924 -26.176 -11.437 1.00 1.00 O ATOM 605 CB LEU A 41 25.778 -27.759 -10.806 1.00 1.00 C ATOM 606 CG LEU A 41 25.719 -29.051 -11.626 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.270 -30.208 -10.793 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.266 -29.348 -12.010 1.00 1.00 C ATOM 0 H LEU A 41 26.892 -25.437 -10.927 1.00 1.00 H new ATOM 0 HA LEU A 41 25.016 -26.921 -12.646 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.800 -27.576 -10.475 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.166 -27.860 -9.910 1.00 1.00 H new ATOM 0 HG LEU A 41 26.317 -28.934 -12.530 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.228 -31.128 -11.376 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.304 -29.999 -10.519 1.00 1.00 H new ATOM 0 HD13 LEU A 41 25.671 -30.323 -9.890 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.225 -30.268 -12.594 1.00 1.00 H new ATOM 0 HD22 LEU A 41 23.667 -29.464 -11.107 1.00 1.00 H new ATOM 0 HD23 LEU A 41 23.871 -28.524 -12.603 1.00 1.00 H new ATOM 620 N GLY A 42 24.266 -25.248 -9.887 1.00 1.00 N ATOM 621 CA GLY A 42 23.160 -24.636 -9.155 1.00 1.00 C ATOM 622 C GLY A 42 22.982 -23.167 -9.526 1.00 1.00 C ATOM 623 O GLY A 42 22.127 -22.483 -8.963 1.00 1.00 O ATOM 0 H GLY A 42 25.189 -25.068 -9.492 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.239 -25.179 -9.367 1.00 1.00 H new ATOM 0 HA3 GLY A 42 23.341 -24.721 -8.084 1.00 1.00 H new ATOM 627 N THR A 43 23.788 -22.686 -10.470 1.00 1.00 N ATOM 628 CA THR A 43 23.696 -21.292 -10.900 1.00 1.00 C ATOM 629 C THR A 43 23.655 -21.198 -12.424 1.00 1.00 C ATOM 630 O THR A 43 24.060 -20.191 -13.005 1.00 1.00 O ATOM 631 CB THR A 43 24.890 -20.499 -10.359 1.00 1.00 C ATOM 632 OG1 THR A 43 25.644 -21.323 -9.481 1.00 1.00 O ATOM 633 CG2 THR A 43 24.385 -19.272 -9.600 1.00 1.00 C ATOM 0 H THR A 43 24.504 -23.233 -10.947 1.00 1.00 H new ATOM 0 HA THR A 43 22.773 -20.868 -10.503 1.00 1.00 H new ATOM 0 HB THR A 43 25.520 -20.178 -11.188 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.599 -21.138 -9.599 1.00 1.00 H new ATOM 0 HG21 THR A 43 25.234 -18.707 -9.215 1.00 1.00 H new ATOM 0 HG22 THR A 43 23.805 -18.641 -10.273 1.00 1.00 H new ATOM 0 HG23 THR A 43 23.755 -19.592 -8.770 1.00 1.00 H new ATOM 641 N THR A 44 23.155 -22.253 -13.062 1.00 1.00 N ATOM 642 CA THR A 44 23.056 -22.281 -14.518 1.00 1.00 C ATOM 643 C THR A 44 21.661 -22.722 -14.950 1.00 1.00 C ATOM 644 O THR A 44 21.035 -22.088 -15.799 1.00 1.00 O ATOM 645 CB THR A 44 24.096 -23.244 -15.095 1.00 1.00 C ATOM 646 OG1 THR A 44 25.383 -22.897 -14.606 1.00 1.00 O ATOM 647 CG2 THR A 44 24.086 -23.154 -16.621 1.00 1.00 C ATOM 0 H THR A 44 22.814 -23.095 -12.597 1.00 1.00 H new ATOM 0 HA THR A 44 23.243 -21.276 -14.895 1.00 1.00 H new ATOM 0 HB THR A 44 23.855 -24.263 -14.793 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.004 -23.638 -14.765 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.827 -23.840 -17.031 1.00 1.00 H new ATOM 0 HG22 THR A 44 23.098 -23.422 -16.995 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.326 -22.136 -16.927 1.00 1.00 H new ATOM 655 N GLY A 45 21.182 -23.811 -14.357 1.00 1.00 N ATOM 656 CA GLY A 45 19.859 -24.333 -14.683 1.00 1.00 C ATOM 657 C GLY A 45 18.880 -24.088 -13.542 1.00 1.00 C ATOM 658 O GLY A 45 17.685 -24.358 -13.666 1.00 1.00 O ATOM 0 H GLY A 45 21.687 -24.347 -13.651 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.490 -23.858 -15.592 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.926 -25.402 -14.887 1.00 1.00 H new ATOM 662 N ASN A 46 19.394 -23.573 -12.429 1.00 1.00 N ATOM 663 CA ASN A 46 18.556 -23.296 -11.269 1.00 1.00 C ATOM 664 C ASN A 46 18.235 -21.807 -11.182 1.00 1.00 C ATOM 665 O ASN A 46 17.069 -21.413 -11.150 1.00 1.00 O ATOM 666 CB ASN A 46 19.269 -23.741 -9.992 1.00 1.00 C ATOM 667 CG ASN A 46 19.115 -25.247 -9.808 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.093 -26.039 -10.153 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 18.079 -25.714 -9.335 1.00 1.00 N flip ATOM 0 H ASN A 46 20.380 -23.341 -12.307 1.00 1.00 H new ATOM 0 HA ASN A 46 17.624 -23.851 -11.377 1.00 1.00 H new ATOM 0 HB2 ASN A 46 20.326 -23.479 -10.045 1.00 1.00 H new ATOM 0 HB3 ASN A 46 18.853 -23.217 -9.132 1.00 1.00 H new ATOM 0 HD21 ASN A 46 17.316 -25.093 -9.066 1.00 1.00 H new ATOM 0 HD22 ASN A 46 17.984 -26.722 -9.212 1.00 1.00 H new ATOM 676 N GLY A 47 19.277 -20.983 -11.146 1.00 1.00 N ATOM 677 CA GLY A 47 19.095 -19.539 -11.064 1.00 1.00 C ATOM 678 C GLY A 47 18.259 -19.028 -12.233 1.00 1.00 C ATOM 679 O GLY A 47 17.341 -18.228 -12.049 1.00 1.00 O ATOM 0 H GLY A 47 20.250 -21.288 -11.172 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.607 -19.283 -10.124 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.067 -19.045 -11.064 1.00 1.00 H new ATOM 683 N LEU A 48 18.581 -19.496 -13.434 1.00 1.00 N ATOM 684 CA LEU A 48 17.852 -19.079 -14.626 1.00 1.00 C ATOM 685 C LEU A 48 16.366 -19.395 -14.478 1.00 1.00 C ATOM 686 O LEU A 48 15.513 -18.545 -14.731 1.00 1.00 O ATOM 687 CB LEU A 48 18.414 -19.798 -15.858 1.00 1.00 C ATOM 688 CG LEU A 48 17.761 -19.251 -17.135 1.00 1.00 C ATOM 689 CD1 LEU A 48 18.128 -17.775 -17.327 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.256 -20.055 -18.338 1.00 1.00 C ATOM 0 H LEU A 48 19.336 -20.159 -13.607 1.00 1.00 H new ATOM 0 HA LEU A 48 17.972 -18.003 -14.750 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.494 -19.662 -15.906 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.231 -20.870 -15.778 1.00 1.00 H new ATOM 0 HG LEU A 48 16.678 -19.339 -17.047 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.659 -17.399 -18.236 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.776 -17.198 -16.472 1.00 1.00 H new ATOM 0 HD13 LEU A 48 19.210 -17.677 -17.410 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.795 -19.670 -19.248 1.00 1.00 H new ATOM 0 HD22 LEU A 48 19.340 -19.965 -18.415 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.987 -21.104 -18.210 1.00 1.00 H new ATOM 702 N VAL A 49 16.066 -20.623 -14.069 1.00 1.00 N ATOM 703 CA VAL A 49 14.681 -21.040 -13.891 1.00 1.00 C ATOM 704 C VAL A 49 13.992 -20.175 -12.840 1.00 1.00 C ATOM 705 O VAL A 49 13.131 -19.357 -13.163 1.00 1.00 O ATOM 706 CB VAL A 49 14.628 -22.507 -13.460 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.269 -22.805 -12.826 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.824 -23.403 -14.686 1.00 1.00 C ATOM 0 H VAL A 49 16.758 -21.342 -13.856 1.00 1.00 H new ATOM 0 HA VAL A 49 14.161 -20.922 -14.842 1.00 1.00 H new ATOM 0 HB VAL A 49 15.417 -22.701 -12.734 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.232 -23.850 -12.519 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.126 -22.166 -11.955 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.479 -22.612 -13.551 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.787 -24.449 -14.382 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.033 -23.207 -15.410 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.792 -23.192 -15.140 1.00 1.00 H new ATOM 718 N LEU A 50 14.377 -20.362 -11.582 1.00 1.00 N ATOM 719 CA LEU A 50 13.789 -19.593 -10.491 1.00 1.00 C ATOM 720 C LEU A 50 13.643 -18.127 -10.885 1.00 1.00 C ATOM 721 O LEU A 50 12.731 -17.439 -10.427 1.00 1.00 O ATOM 722 CB LEU A 50 14.668 -19.703 -9.243 1.00 1.00 C ATOM 723 CG LEU A 50 14.570 -21.117 -8.672 1.00 1.00 C ATOM 724 CD1 LEU A 50 15.894 -21.494 -8.006 1.00 1.00 C ATOM 725 CD2 LEU A 50 13.446 -21.170 -7.634 1.00 1.00 C ATOM 0 H LEU A 50 15.088 -21.034 -11.294 1.00 1.00 H new ATOM 0 HA LEU A 50 12.800 -19.999 -10.277 1.00 1.00 H new ATOM 0 HB2 LEU A 50 15.703 -19.472 -9.493 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.350 -18.975 -8.496 1.00 1.00 H new ATOM 0 HG LEU A 50 14.357 -21.819 -9.478 1.00 1.00 H new ATOM 0 HD11 LEU A 50 15.822 -22.503 -7.599 1.00 1.00 H new ATOM 0 HD12 LEU A 50 16.696 -21.456 -8.743 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.109 -20.792 -7.200 1.00 1.00 H new ATOM 0 HD21 LEU A 50 13.375 -22.178 -7.226 1.00 1.00 H new ATOM 0 HD22 LEU A 50 13.661 -20.467 -6.829 1.00 1.00 H new ATOM 0 HD23 LEU A 50 12.501 -20.903 -8.107 1.00 1.00 H new ATOM 737 N TRP A 51 14.547 -17.656 -11.736 1.00 1.00 N ATOM 738 CA TRP A 51 14.509 -16.268 -12.185 1.00 1.00 C ATOM 739 C TRP A 51 13.406 -16.069 -13.220 1.00 1.00 C ATOM 740 O TRP A 51 12.584 -15.161 -13.097 1.00 1.00 O ATOM 741 CB TRP A 51 15.859 -15.881 -12.793 1.00 1.00 C ATOM 742 CG TRP A 51 15.760 -14.516 -13.396 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.028 -13.359 -12.747 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.372 -14.146 -14.751 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.829 -12.303 -13.617 1.00 1.00 N ATOM 746 CE2 TRP A 51 15.424 -12.736 -14.864 1.00 1.00 C ATOM 747 CE3 TRP A 51 14.984 -14.888 -15.880 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.102 -12.086 -16.057 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.660 -14.237 -17.082 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.719 -12.839 -17.169 1.00 1.00 C ATOM 0 H TRP A 51 15.310 -18.209 -12.127 1.00 1.00 H new ATOM 0 HA TRP A 51 14.302 -15.632 -11.325 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.633 -15.896 -12.026 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.149 -16.606 -13.553 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.345 -13.274 -11.718 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.965 -11.323 -13.368 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.935 -15.965 -15.823 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.149 -11.009 -16.119 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.364 -14.817 -17.944 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.468 -12.344 -18.096 1.00 1.00 H new ATOM 761 N THR A 52 13.393 -16.925 -14.236 1.00 1.00 N ATOM 762 CA THR A 52 12.384 -16.833 -15.285 1.00 1.00 C ATOM 763 C THR A 52 10.993 -17.084 -14.711 1.00 1.00 C ATOM 764 O THR A 52 10.033 -16.400 -15.065 1.00 1.00 O ATOM 765 CB THR A 52 12.678 -17.858 -16.383 1.00 1.00 C ATOM 766 OG1 THR A 52 13.665 -17.337 -17.262 1.00 1.00 O ATOM 767 CG2 THR A 52 11.400 -18.153 -17.169 1.00 1.00 C ATOM 0 H THR A 52 14.064 -17.684 -14.355 1.00 1.00 H new ATOM 0 HA THR A 52 12.415 -15.829 -15.708 1.00 1.00 H new ATOM 0 HB THR A 52 13.042 -18.780 -15.929 1.00 1.00 H new ATOM 0 HG1 THR A 52 13.837 -16.398 -17.041 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.613 -18.883 -17.950 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.643 -18.553 -16.495 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.032 -17.233 -17.623 1.00 1.00 H new ATOM 775 N VAL A 53 10.894 -18.069 -13.826 1.00 1.00 N ATOM 776 CA VAL A 53 9.616 -18.403 -13.209 1.00 1.00 C ATOM 777 C VAL A 53 9.065 -17.212 -12.432 1.00 1.00 C ATOM 778 O VAL A 53 7.885 -16.881 -12.538 1.00 1.00 O ATOM 779 CB VAL A 53 9.786 -19.595 -12.266 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.630 -19.626 -11.265 1.00 1.00 C ATOM 781 CG2 VAL A 53 9.790 -20.891 -13.080 1.00 1.00 C ATOM 0 H VAL A 53 11.677 -18.647 -13.521 1.00 1.00 H new ATOM 0 HA VAL A 53 8.912 -18.662 -13.999 1.00 1.00 H new ATOM 0 HB VAL A 53 10.729 -19.499 -11.727 1.00 1.00 H new ATOM 0 HG11 VAL A 53 8.753 -20.476 -10.594 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.626 -18.703 -10.685 1.00 1.00 H new ATOM 0 HG13 VAL A 53 7.686 -19.721 -11.802 1.00 1.00 H new ATOM 0 HG21 VAL A 53 9.911 -21.742 -12.409 1.00 1.00 H new ATOM 0 HG22 VAL A 53 8.847 -20.985 -13.619 1.00 1.00 H new ATOM 0 HG23 VAL A 53 10.615 -20.871 -13.793 1.00 1.00 H new ATOM 791 N PHE A 54 9.930 -16.573 -11.650 1.00 1.00 N ATOM 792 CA PHE A 54 9.518 -15.420 -10.858 1.00 1.00 C ATOM 793 C PHE A 54 8.975 -14.315 -11.757 1.00 1.00 C ATOM 794 O PHE A 54 8.335 -13.376 -11.284 1.00 1.00 O ATOM 795 CB PHE A 54 10.708 -14.888 -10.056 1.00 1.00 C ATOM 796 CG PHE A 54 10.506 -15.193 -8.591 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.730 -16.487 -8.109 1.00 1.00 C ATOM 798 CD2 PHE A 54 10.094 -14.181 -7.716 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.541 -16.770 -6.751 1.00 1.00 C ATOM 800 CE2 PHE A 54 9.905 -14.463 -6.358 1.00 1.00 C ATOM 801 CZ PHE A 54 10.129 -15.759 -5.875 1.00 1.00 C ATOM 0 H PHE A 54 10.912 -16.831 -11.548 1.00 1.00 H new ATOM 0 HA PHE A 54 8.729 -15.736 -10.176 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.632 -15.346 -10.409 1.00 1.00 H new ATOM 0 HB3 PHE A 54 10.808 -13.813 -10.204 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.049 -17.267 -8.784 1.00 1.00 H new ATOM 0 HD2 PHE A 54 9.922 -13.182 -8.089 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.713 -17.769 -6.379 1.00 1.00 H new ATOM 0 HE2 PHE A 54 9.587 -13.682 -5.683 1.00 1.00 H new ATOM 0 HZ PHE A 54 9.984 -15.978 -4.827 1.00 1.00 H new ATOM 811 N ARG A 55 9.238 -14.433 -13.056 1.00 1.00 N ATOM 812 CA ARG A 55 8.776 -13.438 -14.019 1.00 1.00 C ATOM 813 C ARG A 55 7.686 -14.017 -14.917 1.00 1.00 C ATOM 814 O ARG A 55 7.237 -13.362 -15.859 1.00 1.00 O ATOM 815 CB ARG A 55 9.950 -12.965 -14.880 1.00 1.00 C ATOM 816 CG ARG A 55 10.656 -11.792 -14.190 1.00 1.00 C ATOM 817 CD ARG A 55 12.143 -11.801 -14.552 1.00 1.00 C ATOM 818 NE ARG A 55 12.880 -12.638 -13.613 1.00 1.00 N ATOM 819 CZ ARG A 55 13.023 -12.280 -12.341 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.508 -11.159 -11.917 1.00 1.00 N ATOM 821 NH2 ARG A 55 13.675 -13.052 -11.516 1.00 1.00 N ATOM 0 H ARG A 55 9.766 -15.204 -13.464 1.00 1.00 H new ATOM 0 HA ARG A 55 8.361 -12.594 -13.468 1.00 1.00 H new ATOM 0 HB2 ARG A 55 10.652 -13.784 -15.036 1.00 1.00 H new ATOM 0 HB3 ARG A 55 9.593 -12.660 -15.863 1.00 1.00 H new ATOM 0 HG2 ARG A 55 10.202 -10.850 -14.498 1.00 1.00 H new ATOM 0 HG3 ARG A 55 10.534 -11.866 -13.109 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.276 -12.175 -15.567 1.00 1.00 H new ATOM 0 HD3 ARG A 55 12.537 -10.785 -14.532 1.00 1.00 H new ATOM 0 HE ARG A 55 13.293 -13.513 -13.937 1.00 1.00 H new ATOM 0 HH11 ARG A 55 11.996 -10.557 -12.562 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.618 -10.884 -10.941 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.075 -13.930 -11.847 1.00 1.00 H new ATOM 0 HH22 ARG A 55 13.785 -12.778 -10.540 1.00 1.00 H new ATOM 835 N LYS A 56 7.264 -15.244 -14.617 1.00 1.00 N ATOM 836 CA LYS A 56 6.221 -15.903 -15.400 1.00 1.00 C ATOM 837 C LYS A 56 5.032 -16.254 -14.510 1.00 1.00 C ATOM 838 O LYS A 56 3.897 -16.340 -14.980 1.00 1.00 O ATOM 839 CB LYS A 56 6.793 -17.165 -16.069 1.00 1.00 C ATOM 840 CG LYS A 56 6.401 -18.428 -15.278 1.00 1.00 C ATOM 841 CD LYS A 56 7.192 -19.640 -15.792 1.00 1.00 C ATOM 842 CE LYS A 56 6.453 -20.268 -16.976 1.00 1.00 C ATOM 843 NZ LYS A 56 5.381 -21.171 -16.471 1.00 1.00 N ATOM 0 H LYS A 56 7.626 -15.799 -13.842 1.00 1.00 H new ATOM 0 HA LYS A 56 5.873 -15.222 -16.177 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.422 -17.241 -17.091 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.879 -17.090 -16.129 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.600 -18.278 -14.217 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.332 -18.613 -15.379 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.192 -19.332 -16.096 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.313 -20.373 -14.995 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.021 -19.488 -17.603 1.00 1.00 H new ATOM 0 HE3 LYS A 56 7.151 -20.828 -17.599 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.879 -21.598 -17.276 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.805 -21.922 -15.890 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.710 -20.624 -15.895 1.00 1.00 H new ATOM 857 N LYS A 57 5.300 -16.453 -13.224 1.00 1.00 N ATOM 858 CA LYS A 57 4.245 -16.792 -12.277 1.00 1.00 C ATOM 859 C LYS A 57 3.829 -15.562 -11.477 1.00 1.00 C ATOM 860 O LYS A 57 2.658 -15.401 -11.130 1.00 1.00 O ATOM 861 CB LYS A 57 4.731 -17.884 -11.323 1.00 1.00 C ATOM 862 CG LYS A 57 3.548 -18.425 -10.519 1.00 1.00 C ATOM 863 CD LYS A 57 3.916 -18.473 -9.035 1.00 1.00 C ATOM 864 CE LYS A 57 5.124 -19.391 -8.837 1.00 1.00 C ATOM 865 NZ LYS A 57 6.301 -18.579 -8.417 1.00 1.00 N ATOM 0 H LYS A 57 6.232 -16.386 -12.816 1.00 1.00 H new ATOM 0 HA LYS A 57 3.383 -17.156 -12.836 1.00 1.00 H new ATOM 0 HB2 LYS A 57 5.201 -18.691 -11.886 1.00 1.00 H new ATOM 0 HB3 LYS A 57 5.488 -17.482 -10.650 1.00 1.00 H new ATOM 0 HG2 LYS A 57 2.674 -17.791 -10.667 1.00 1.00 H new ATOM 0 HG3 LYS A 57 3.282 -19.422 -10.871 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.145 -17.470 -8.674 1.00 1.00 H new ATOM 0 HD3 LYS A 57 3.070 -18.837 -8.451 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.901 -20.145 -8.082 1.00 1.00 H new ATOM 0 HE3 LYS A 57 5.346 -19.922 -9.763 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 6.925 -19.156 -7.817 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 6.824 -18.265 -9.259 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 5.977 -17.749 -7.881 1.00 1.00 H new ATOM 879 N GLY A 58 4.795 -14.697 -11.188 1.00 1.00 N ATOM 880 CA GLY A 58 4.517 -13.483 -10.429 1.00 1.00 C ATOM 881 C GLY A 58 3.942 -12.397 -11.331 1.00 1.00 C ATOM 882 O GLY A 58 3.161 -11.556 -10.886 1.00 1.00 O ATOM 0 H GLY A 58 5.770 -14.812 -11.465 1.00 1.00 H new ATOM 0 HA2 GLY A 58 3.814 -13.704 -9.626 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.433 -13.124 -9.960 1.00 1.00 H new ATOM 886 N HIS A 59 4.335 -12.420 -12.601 1.00 1.00 N ATOM 887 CA HIS A 59 3.852 -11.432 -13.557 1.00 1.00 C ATOM 888 C HIS A 59 2.328 -11.454 -13.627 1.00 1.00 C ATOM 889 O HIS A 59 1.701 -10.479 -14.038 1.00 1.00 O ATOM 890 CB HIS A 59 4.432 -11.719 -14.943 1.00 1.00 C ATOM 891 CG HIS A 59 3.439 -12.513 -15.747 1.00 1.00 C ATOM 892 ND1 HIS A 59 2.766 -13.679 -15.480 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 3.028 -12.120 -17.012 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 1.950 -14.006 -16.560 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 2.147 -13.034 -17.454 1.00 1.00 N flip ATOM 0 H HIS A 59 4.982 -13.107 -12.989 1.00 1.00 H new ATOM 0 HA HIS A 59 4.175 -10.445 -13.225 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.664 -10.784 -15.453 1.00 1.00 H new ATOM 0 HB3 HIS A 59 5.367 -12.272 -14.851 1.00 1.00 H new ATOM 0 HD2 HIS A 59 3.356 -11.240 -17.545 1.00 1.00 H new ATOM 0 HE1 HIS A 59 1.298 -14.862 -16.654 1.00 1.00 H new ATOM 0 HE2 HIS A 59 1.685 -12.990 -18.362 1.00 1.00 H new