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 Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 16 GLN : amide:sc= -0.204 K(o=-0.2,f=-1) USER MOD Single : A 17 SER OG : rot -59:sc= 1.12 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -70:sc= 0.162 USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.0394 (180deg=-0.429) 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 75:sc= 1.13 USER MOD Single : A 44 THR OG1 : rot 172:sc= -0.622 USER MOD Single : A 46 ASN : amide:sc= -2.96! C(o=-3!,f=-1.4!) USER MOD Single : A 52 THR OG1 : rot -10:sc= 1.49 USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= -0.0976 (180deg=-0.461) USER MOD Single : A 57 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.282) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 42.616 -7.234 5.615 1.00 1.00 N ATOM 165 CA GLY A 12 41.294 -7.599 6.110 1.00 1.00 C ATOM 166 C GLY A 12 40.487 -8.312 5.032 1.00 1.00 C ATOM 167 O GLY A 12 39.638 -9.153 5.331 1.00 1.00 O ATOM 0 HA2 GLY A 12 41.394 -8.245 6.982 1.00 1.00 H new ATOM 0 HA3 GLY A 12 40.763 -6.704 6.435 1.00 1.00 H new ATOM 171 N ALA A 13 40.757 -7.971 3.776 1.00 1.00 N ATOM 172 CA ALA A 13 40.050 -8.586 2.659 1.00 1.00 C ATOM 173 C ALA A 13 40.900 -9.683 2.027 1.00 1.00 C ATOM 174 O ALA A 13 40.378 -10.592 1.382 1.00 1.00 O ATOM 175 CB ALA A 13 39.714 -7.528 1.607 1.00 1.00 C ATOM 0 H ALA A 13 41.455 -7.277 3.508 1.00 1.00 H new ATOM 0 HA ALA A 13 39.128 -9.028 3.036 1.00 1.00 H new ATOM 0 HB1 ALA A 13 39.186 -7.996 0.776 1.00 1.00 H new ATOM 0 HB2 ALA A 13 39.082 -6.760 2.052 1.00 1.00 H new ATOM 0 HB3 ALA A 13 40.635 -7.073 1.242 1.00 1.00 H new ATOM 181 N ASP A 14 42.212 -9.589 2.221 1.00 1.00 N ATOM 182 CA ASP A 14 43.135 -10.576 1.669 1.00 1.00 C ATOM 183 C ASP A 14 43.724 -11.436 2.782 1.00 1.00 C ATOM 184 O ASP A 14 44.316 -12.484 2.523 1.00 1.00 O ATOM 185 CB ASP A 14 44.264 -9.871 0.915 1.00 1.00 C ATOM 186 CG ASP A 14 43.796 -9.490 -0.486 1.00 1.00 C ATOM 187 OD1 ASP A 14 42.595 -9.433 -0.692 1.00 1.00 O ATOM 188 OD2 ASP A 14 44.646 -9.261 -1.330 1.00 1.00 O ATOM 0 H ASP A 14 42.659 -8.843 2.754 1.00 1.00 H new ATOM 0 HA ASP A 14 42.584 -11.217 0.981 1.00 1.00 H new ATOM 0 HB2 ASP A 14 44.574 -8.979 1.459 1.00 1.00 H new ATOM 0 HB3 ASP A 14 45.134 -10.525 0.852 1.00 1.00 H new ATOM 193 N ASN A 15 43.556 -10.987 4.021 1.00 1.00 N ATOM 194 CA ASN A 15 44.077 -11.723 5.168 1.00 1.00 C ATOM 195 C ASN A 15 43.498 -13.134 5.204 1.00 1.00 C ATOM 196 O ASN A 15 44.072 -14.035 5.817 1.00 1.00 O ATOM 197 CB ASN A 15 43.722 -10.990 6.463 1.00 1.00 C ATOM 198 CG ASN A 15 44.934 -10.215 6.971 1.00 1.00 C ATOM 199 OD1 ASN A 15 45.532 -9.439 6.226 1.00 1.00 O ATOM 200 ND2 ASN A 15 45.333 -10.381 8.202 1.00 1.00 N ATOM 0 H ASN A 15 43.067 -10.123 4.256 1.00 1.00 H new ATOM 0 HA ASN A 15 45.161 -11.789 5.074 1.00 1.00 H new ATOM 0 HB2 ASN A 15 42.890 -10.307 6.288 1.00 1.00 H new ATOM 0 HB3 ASN A 15 43.394 -11.705 7.218 1.00 1.00 H new ATOM 0 HD21 ASN A 15 46.143 -9.867 8.549 1.00 1.00 H new ATOM 0 HD22 ASN A 15 44.835 -11.025 8.817 1.00 1.00 H new ATOM 207 N GLN A 16 42.359 -13.318 4.546 1.00 1.00 N ATOM 208 CA GLN A 16 41.712 -14.625 4.510 1.00 1.00 C ATOM 209 C GLN A 16 42.281 -15.474 3.379 1.00 1.00 C ATOM 210 O GLN A 16 42.043 -16.680 3.315 1.00 1.00 O ATOM 211 CB GLN A 16 40.203 -14.454 4.314 1.00 1.00 C ATOM 212 CG GLN A 16 39.926 -13.944 2.899 1.00 1.00 C ATOM 213 CD GLN A 16 38.803 -12.913 2.927 1.00 1.00 C ATOM 214 OE1 GLN A 16 39.016 -11.773 3.340 1.00 1.00 O ATOM 215 NE2 GLN A 16 37.613 -13.247 2.509 1.00 1.00 N ATOM 0 H GLN A 16 41.867 -12.585 4.034 1.00 1.00 H new ATOM 0 HA GLN A 16 41.901 -15.130 5.457 1.00 1.00 H new ATOM 0 HB2 GLN A 16 39.695 -15.405 4.475 1.00 1.00 H new ATOM 0 HB3 GLN A 16 39.807 -13.753 5.049 1.00 1.00 H new ATOM 0 HG2 GLN A 16 40.829 -13.499 2.481 1.00 1.00 H new ATOM 0 HG3 GLN A 16 39.651 -14.776 2.251 1.00 1.00 H new ATOM 0 HE21 GLN A 16 37.439 -14.192 2.167 1.00 1.00 H new ATOM 0 HE22 GLN A 16 36.857 -12.563 2.524 1.00 1.00 H new ATOM 224 N SER A 17 43.034 -14.837 2.487 1.00 1.00 N ATOM 225 CA SER A 17 43.632 -15.544 1.362 1.00 1.00 C ATOM 226 C SER A 17 45.061 -15.963 1.691 1.00 1.00 C ATOM 227 O SER A 17 45.493 -17.061 1.338 1.00 1.00 O ATOM 228 CB SER A 17 43.634 -14.648 0.123 1.00 1.00 C ATOM 229 OG SER A 17 44.736 -13.755 0.191 1.00 1.00 O ATOM 0 H SER A 17 43.243 -13.839 2.522 1.00 1.00 H new ATOM 0 HA SER A 17 43.040 -16.437 1.163 1.00 1.00 H new ATOM 0 HB2 SER A 17 43.699 -15.256 -0.779 1.00 1.00 H new ATOM 0 HB3 SER A 17 42.701 -14.088 0.064 1.00 1.00 H new ATOM 0 HG SER A 17 44.665 -13.208 1.001 1.00 1.00 H new ATOM 235 N GLU A 18 45.790 -15.082 2.367 1.00 1.00 N ATOM 236 CA GLU A 18 47.170 -15.372 2.738 1.00 1.00 C ATOM 237 C GLU A 18 47.247 -16.658 3.555 1.00 1.00 C ATOM 238 O GLU A 18 48.335 -17.131 3.885 1.00 1.00 O ATOM 239 CB GLU A 18 47.746 -14.212 3.553 1.00 1.00 C ATOM 240 CG GLU A 18 47.270 -14.321 5.003 1.00 1.00 C ATOM 241 CD GLU A 18 47.408 -12.971 5.699 1.00 1.00 C ATOM 242 OE1 GLU A 18 47.969 -12.070 5.097 1.00 1.00 O ATOM 243 OE2 GLU A 18 46.950 -12.858 6.824 1.00 1.00 O ATOM 0 H GLU A 18 45.452 -14.168 2.667 1.00 1.00 H new ATOM 0 HA GLU A 18 47.753 -15.500 1.826 1.00 1.00 H new ATOM 0 HB2 GLU A 18 48.835 -14.232 3.514 1.00 1.00 H new ATOM 0 HB3 GLU A 18 47.429 -13.261 3.126 1.00 1.00 H new ATOM 0 HG2 GLU A 18 46.231 -14.649 5.030 1.00 1.00 H new ATOM 0 HG3 GLU A 18 47.855 -15.074 5.531 1.00 1.00 H new ATOM 250 N CYS A 19 46.087 -17.218 3.878 1.00 1.00 N ATOM 251 CA CYS A 19 46.035 -18.450 4.656 1.00 1.00 C ATOM 252 C CYS A 19 45.777 -19.648 3.747 1.00 1.00 C ATOM 253 O CYS A 19 46.355 -20.719 3.937 1.00 1.00 O ATOM 254 CB CYS A 19 44.928 -18.357 5.708 1.00 1.00 C ATOM 255 SG CYS A 19 45.235 -19.571 7.016 1.00 1.00 S ATOM 0 H CYS A 19 45.176 -16.842 3.616 1.00 1.00 H new ATOM 0 HA CYS A 19 46.996 -18.585 5.152 1.00 1.00 H new ATOM 0 HB2 CYS A 19 44.896 -17.352 6.130 1.00 1.00 H new ATOM 0 HB3 CYS A 19 43.957 -18.541 5.247 1.00 1.00 H new ATOM 0 HG CYS A 19 44.296 -19.491 7.911 1.00 1.00 H new ATOM 261 N GLU A 20 44.906 -19.460 2.762 1.00 1.00 N ATOM 262 CA GLU A 20 44.578 -20.533 1.830 1.00 1.00 C ATOM 263 C GLU A 20 45.536 -20.521 0.643 1.00 1.00 C ATOM 264 O GLU A 20 45.601 -21.482 -0.124 1.00 1.00 O ATOM 265 CB GLU A 20 43.141 -20.371 1.331 1.00 1.00 C ATOM 266 CG GLU A 20 43.090 -19.273 0.266 1.00 1.00 C ATOM 267 CD GLU A 20 43.347 -19.872 -1.112 1.00 1.00 C ATOM 268 OE1 GLU A 20 42.639 -20.798 -1.475 1.00 1.00 O ATOM 269 OE2 GLU A 20 44.246 -19.397 -1.785 1.00 1.00 O ATOM 0 H GLU A 20 44.417 -18.582 2.589 1.00 1.00 H new ATOM 0 HA GLU A 20 44.675 -21.485 2.352 1.00 1.00 H new ATOM 0 HB2 GLU A 20 42.781 -21.312 0.915 1.00 1.00 H new ATOM 0 HB3 GLU A 20 42.483 -20.117 2.162 1.00 1.00 H new ATOM 0 HG2 GLU A 20 42.116 -18.783 0.283 1.00 1.00 H new ATOM 0 HG3 GLU A 20 43.835 -18.508 0.484 1.00 1.00 H new ATOM 276 N TYR A 21 46.277 -19.427 0.497 1.00 1.00 N ATOM 277 CA TYR A 21 47.228 -19.303 -0.602 1.00 1.00 C ATOM 278 C TYR A 21 48.401 -20.258 -0.406 1.00 1.00 C ATOM 279 O TYR A 21 48.857 -20.899 -1.353 1.00 1.00 O ATOM 280 CB TYR A 21 47.746 -17.865 -0.682 1.00 1.00 C ATOM 281 CG TYR A 21 49.200 -17.875 -1.090 1.00 1.00 C ATOM 282 CD1 TYR A 21 49.551 -18.118 -2.423 1.00 1.00 C ATOM 283 CD2 TYR A 21 50.196 -17.643 -0.134 1.00 1.00 C ATOM 284 CE1 TYR A 21 50.899 -18.128 -2.801 1.00 1.00 C ATOM 285 CE2 TYR A 21 51.545 -17.654 -0.512 1.00 1.00 C ATOM 286 CZ TYR A 21 51.895 -17.896 -1.845 1.00 1.00 C ATOM 287 OH TYR A 21 53.225 -17.905 -2.218 1.00 1.00 O ATOM 0 H TYR A 21 46.238 -18.620 1.120 1.00 1.00 H new ATOM 0 HA TYR A 21 46.718 -19.559 -1.531 1.00 1.00 H new ATOM 0 HB2 TYR A 21 47.159 -17.295 -1.403 1.00 1.00 H new ATOM 0 HB3 TYR A 21 47.632 -17.372 0.283 1.00 1.00 H new ATOM 0 HD1 TYR A 21 48.782 -18.298 -3.160 1.00 1.00 H new ATOM 0 HD2 TYR A 21 49.925 -17.456 0.894 1.00 1.00 H new ATOM 0 HE1 TYR A 21 51.170 -18.315 -3.830 1.00 1.00 H new ATOM 0 HE2 TYR A 21 52.314 -17.476 0.225 1.00 1.00 H new ATOM 0 HH TYR A 21 53.786 -17.726 -1.434 1.00 1.00 H new ATOM 297 N THR A 22 48.886 -20.347 0.829 1.00 1.00 N ATOM 298 CA THR A 22 50.006 -21.228 1.137 1.00 1.00 C ATOM 299 C THR A 22 49.561 -22.687 1.123 1.00 1.00 C ATOM 300 O THR A 22 50.283 -23.569 1.586 1.00 1.00 O ATOM 301 CB THR A 22 50.581 -20.880 2.512 1.00 1.00 C ATOM 302 OG1 THR A 22 49.816 -19.833 3.093 1.00 1.00 O ATOM 303 CG2 THR A 22 52.035 -20.430 2.361 1.00 1.00 C ATOM 0 H THR A 22 48.524 -19.824 1.626 1.00 1.00 H new ATOM 0 HA THR A 22 50.774 -21.088 0.376 1.00 1.00 H new ATOM 0 HB THR A 22 50.541 -21.759 3.155 1.00 1.00 H new ATOM 0 HG1 THR A 22 49.976 -19.000 2.602 1.00 1.00 H new ATOM 0 HG21 THR A 22 52.443 -20.183 3.341 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.621 -21.235 1.917 1.00 1.00 H new ATOM 0 HG23 THR A 22 52.079 -19.551 1.717 1.00 1.00 H new ATOM 311 N ASP A 23 48.369 -22.930 0.589 1.00 1.00 N ATOM 312 CA ASP A 23 47.836 -24.286 0.519 1.00 1.00 C ATOM 313 C ASP A 23 47.188 -24.537 -0.839 1.00 1.00 C ATOM 314 O ASP A 23 47.257 -25.642 -1.376 1.00 1.00 O ATOM 315 CB ASP A 23 46.805 -24.500 1.628 1.00 1.00 C ATOM 316 CG ASP A 23 47.390 -24.084 2.973 1.00 1.00 C ATOM 317 OD1 ASP A 23 48.423 -24.621 3.338 1.00 1.00 O ATOM 318 OD2 ASP A 23 46.799 -23.234 3.617 1.00 1.00 O ATOM 0 H ASP A 23 47.757 -22.212 0.201 1.00 1.00 H new ATOM 0 HA ASP A 23 48.660 -24.988 0.650 1.00 1.00 H new ATOM 0 HB2 ASP A 23 45.907 -23.919 1.418 1.00 1.00 H new ATOM 0 HB3 ASP A 23 46.506 -25.548 1.661 1.00 1.00 H new ATOM 323 N TRP A 24 46.557 -23.503 -1.386 1.00 1.00 N ATOM 324 CA TRP A 24 45.899 -23.622 -2.682 1.00 1.00 C ATOM 325 C TRP A 24 46.901 -24.034 -3.755 1.00 1.00 C ATOM 326 O TRP A 24 46.568 -24.785 -4.673 1.00 1.00 O ATOM 327 CB TRP A 24 45.257 -22.287 -3.065 1.00 1.00 C ATOM 328 CG TRP A 24 45.485 -22.024 -4.519 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.690 -22.461 -5.522 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.564 -21.274 -5.149 1.00 1.00 C ATOM 331 NE1 TRP A 24 45.211 -22.027 -6.727 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.366 -21.292 -6.551 1.00 1.00 C ATOM 333 CE3 TRP A 24 47.684 -20.587 -4.646 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.248 -20.651 -7.422 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.573 -19.941 -5.520 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.356 -19.973 -6.905 1.00 1.00 C ATOM 0 H TRP A 24 46.487 -22.581 -0.956 1.00 1.00 H new ATOM 0 HA TRP A 24 45.127 -24.388 -2.609 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.188 -22.311 -2.852 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.683 -21.481 -2.467 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.794 -23.052 -5.401 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.793 -22.226 -7.636 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.861 -20.556 -3.581 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 47.076 -20.678 -8.488 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.429 -19.416 -5.123 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.044 -19.474 -7.572 1.00 1.00 H new ATOM 347 N LYS A 25 48.127 -23.538 -3.635 1.00 1.00 N ATOM 348 CA LYS A 25 49.170 -23.862 -4.601 1.00 1.00 C ATOM 349 C LYS A 25 49.296 -25.373 -4.769 1.00 1.00 C ATOM 350 O LYS A 25 49.543 -25.866 -5.870 1.00 1.00 O ATOM 351 CB LYS A 25 50.510 -23.285 -4.138 1.00 1.00 C ATOM 352 CG LYS A 25 51.474 -23.215 -5.324 1.00 1.00 C ATOM 353 CD LYS A 25 52.802 -22.610 -4.867 1.00 1.00 C ATOM 354 CE LYS A 25 53.653 -22.263 -6.091 1.00 1.00 C ATOM 355 NZ LYS A 25 53.055 -21.093 -6.795 1.00 1.00 N ATOM 0 H LYS A 25 48.422 -22.914 -2.884 1.00 1.00 H new ATOM 0 HA LYS A 25 48.898 -23.423 -5.561 1.00 1.00 H new ATOM 0 HB2 LYS A 25 50.363 -22.291 -3.716 1.00 1.00 H new ATOM 0 HB3 LYS A 25 50.932 -23.907 -3.349 1.00 1.00 H new ATOM 0 HG2 LYS A 25 51.638 -24.212 -5.732 1.00 1.00 H new ATOM 0 HG3 LYS A 25 51.042 -22.611 -6.122 1.00 1.00 H new ATOM 0 HD2 LYS A 25 52.620 -21.715 -4.272 1.00 1.00 H new ATOM 0 HD3 LYS A 25 53.334 -23.315 -4.229 1.00 1.00 H new ATOM 0 HE2 LYS A 25 54.674 -22.034 -5.785 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.706 -23.118 -6.765 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 53.787 -20.616 -7.360 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 52.291 -21.418 -7.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 52.669 -20.427 -6.096 1.00 1.00 H new ATOM 369 N SER A 26 49.123 -26.102 -3.672 1.00 1.00 N ATOM 370 CA SER A 26 49.219 -27.557 -3.710 1.00 1.00 C ATOM 371 C SER A 26 47.834 -28.182 -3.846 1.00 1.00 C ATOM 372 O SER A 26 47.639 -29.117 -4.622 1.00 1.00 O ATOM 373 CB SER A 26 49.889 -28.070 -2.436 1.00 1.00 C ATOM 374 OG SER A 26 49.061 -29.055 -1.833 1.00 1.00 O ATOM 0 H SER A 26 48.917 -25.713 -2.752 1.00 1.00 H new ATOM 0 HA SER A 26 49.819 -27.840 -4.575 1.00 1.00 H new ATOM 0 HB2 SER A 26 50.866 -28.494 -2.670 1.00 1.00 H new ATOM 0 HB3 SER A 26 50.057 -27.246 -1.743 1.00 1.00 H new ATOM 0 HG SER A 26 49.489 -29.387 -1.016 1.00 1.00 H new ATOM 380 N SER A 27 46.878 -27.660 -3.086 1.00 1.00 N ATOM 381 CA SER A 27 45.515 -28.176 -3.130 1.00 1.00 C ATOM 382 C SER A 27 44.715 -27.483 -4.229 1.00 1.00 C ATOM 383 O SER A 27 43.485 -27.471 -4.200 1.00 1.00 O ATOM 384 CB SER A 27 44.830 -27.955 -1.781 1.00 1.00 C ATOM 385 OG SER A 27 45.397 -28.833 -0.817 1.00 1.00 O ATOM 0 H SER A 27 47.019 -26.886 -2.437 1.00 1.00 H new ATOM 0 HA SER A 27 45.557 -29.244 -3.345 1.00 1.00 H new ATOM 0 HB2 SER A 27 44.952 -26.920 -1.463 1.00 1.00 H new ATOM 0 HB3 SER A 27 43.759 -28.137 -1.870 1.00 1.00 H new ATOM 0 HG SER A 27 44.961 -28.693 0.050 1.00 1.00 H new ATOM 391 N GLY A 28 45.422 -26.908 -5.197 1.00 1.00 N ATOM 392 CA GLY A 28 44.767 -26.217 -6.300 1.00 1.00 C ATOM 393 C GLY A 28 44.369 -27.197 -7.398 1.00 1.00 C ATOM 394 O GLY A 28 43.731 -26.818 -8.381 1.00 1.00 O ATOM 0 H GLY A 28 46.441 -26.907 -5.240 1.00 1.00 H new ATOM 0 HA2 GLY A 28 43.882 -25.696 -5.934 1.00 1.00 H new ATOM 0 HA3 GLY A 28 45.436 -25.460 -6.708 1.00 1.00 H new ATOM 398 N ALA A 29 44.750 -28.457 -7.225 1.00 1.00 N ATOM 399 CA ALA A 29 44.426 -29.485 -8.208 1.00 1.00 C ATOM 400 C ALA A 29 43.126 -30.190 -7.837 1.00 1.00 C ATOM 401 O ALA A 29 42.950 -31.377 -8.117 1.00 1.00 O ATOM 402 CB ALA A 29 45.561 -30.508 -8.287 1.00 1.00 C ATOM 0 H ALA A 29 45.280 -28.790 -6.420 1.00 1.00 H new ATOM 0 HA ALA A 29 44.301 -29.007 -9.179 1.00 1.00 H new ATOM 0 HB1 ALA A 29 45.311 -31.272 -9.023 1.00 1.00 H new ATOM 0 HB2 ALA A 29 46.483 -30.007 -8.583 1.00 1.00 H new ATOM 0 HB3 ALA A 29 45.699 -30.975 -7.312 1.00 1.00 H new ATOM 408 N LEU A 30 42.218 -29.452 -7.207 1.00 1.00 N ATOM 409 CA LEU A 30 40.935 -30.016 -6.802 1.00 1.00 C ATOM 410 C LEU A 30 39.984 -28.912 -6.353 1.00 1.00 C ATOM 411 O LEU A 30 38.775 -28.995 -6.568 1.00 1.00 O ATOM 412 CB LEU A 30 41.139 -31.014 -5.660 1.00 1.00 C ATOM 413 CG LEU A 30 41.795 -30.308 -4.473 1.00 1.00 C ATOM 414 CD1 LEU A 30 40.750 -30.070 -3.380 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.920 -31.183 -3.917 1.00 1.00 C ATOM 0 H LEU A 30 42.345 -28.469 -6.967 1.00 1.00 H new ATOM 0 HA LEU A 30 40.499 -30.530 -7.658 1.00 1.00 H new ATOM 0 HB2 LEU A 30 40.181 -31.439 -5.359 1.00 1.00 H new ATOM 0 HB3 LEU A 30 41.764 -31.842 -5.994 1.00 1.00 H new ATOM 0 HG LEU A 30 42.204 -29.352 -4.801 1.00 1.00 H new ATOM 0 HD11 LEU A 30 41.217 -29.567 -2.533 1.00 1.00 H new ATOM 0 HD12 LEU A 30 39.947 -29.448 -3.774 1.00 1.00 H new ATOM 0 HD13 LEU A 30 40.341 -31.026 -3.053 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.388 -30.680 -3.071 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.510 -32.138 -3.590 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.665 -31.355 -4.694 1.00 1.00 H new ATOM 446 N PRO A 32 39.561 -25.628 -7.440 1.00 1.00 N ATOM 447 CA PRO A 32 38.832 -25.010 -8.589 1.00 1.00 C ATOM 448 C PRO A 32 37.768 -25.942 -9.162 1.00 1.00 C ATOM 449 O PRO A 32 36.610 -25.555 -9.322 1.00 1.00 O ATOM 450 CB PRO A 32 39.926 -24.732 -9.632 1.00 1.00 C ATOM 451 CG PRO A 32 41.128 -25.485 -9.171 1.00 1.00 C ATOM 452 CD PRO A 32 41.017 -25.577 -7.655 1.00 1.00 C ATOM 0 HA PRO A 32 38.296 -24.111 -8.285 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.614 -25.062 -10.623 1.00 1.00 H new ATOM 0 HB3 PRO A 32 40.137 -23.665 -9.703 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.161 -26.478 -9.620 1.00 1.00 H new ATOM 0 HG3 PRO A 32 42.044 -24.972 -9.464 1.00 1.00 H new ATOM 0 HD2 PRO A 32 41.515 -26.465 -7.266 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.469 -24.716 -7.163 1.00 1.00 H new ATOM 460 N ALA A 33 38.171 -27.171 -9.471 1.00 1.00 N ATOM 461 CA ALA A 33 37.246 -28.153 -10.028 1.00 1.00 C ATOM 462 C ALA A 33 35.917 -28.129 -9.279 1.00 1.00 C ATOM 463 O ALA A 33 34.888 -27.746 -9.834 1.00 1.00 O ATOM 464 CB ALA A 33 37.857 -29.552 -9.943 1.00 1.00 C ATOM 0 H ALA A 33 39.125 -27.509 -9.346 1.00 1.00 H new ATOM 0 HA ALA A 33 37.063 -27.898 -11.072 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.161 -30.279 -10.361 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.789 -29.577 -10.507 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.057 -29.799 -8.900 1.00 1.00 H new ATOM 470 N ILE A 34 35.947 -28.542 -8.017 1.00 1.00 N ATOM 471 CA ILE A 34 34.737 -28.564 -7.203 1.00 1.00 C ATOM 472 C ILE A 34 34.032 -27.214 -7.263 1.00 1.00 C ATOM 473 O ILE A 34 32.816 -27.144 -7.442 1.00 1.00 O ATOM 474 CB ILE A 34 35.092 -28.902 -5.751 1.00 1.00 C ATOM 475 CG1 ILE A 34 35.196 -30.425 -5.595 1.00 1.00 C ATOM 476 CG2 ILE A 34 34.013 -28.356 -4.810 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.821 -31.019 -5.270 1.00 1.00 C ATOM 0 H ILE A 34 36.788 -28.864 -7.538 1.00 1.00 H new ATOM 0 HA ILE A 34 34.065 -29.327 -7.596 1.00 1.00 H new ATOM 0 HB ILE A 34 36.048 -28.444 -5.496 1.00 1.00 H new ATOM 0 HG12 ILE A 34 35.583 -30.866 -6.513 1.00 1.00 H new ATOM 0 HG13 ILE A 34 35.902 -30.669 -4.802 1.00 1.00 H new ATOM 0 HG21 ILE A 34 34.272 -28.600 -3.780 1.00 1.00 H new ATOM 0 HG22 ILE A 34 33.947 -27.274 -4.921 1.00 1.00 H new ATOM 0 HG23 ILE A 34 33.052 -28.806 -5.059 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.908 -32.100 -5.162 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.450 -30.590 -4.339 1.00 1.00 H new ATOM 0 HD13 ILE A 34 33.126 -30.790 -6.078 1.00 1.00 H new ATOM 489 N TYR A 35 34.806 -26.144 -7.116 1.00 1.00 N ATOM 490 CA TYR A 35 34.249 -24.798 -7.156 1.00 1.00 C ATOM 491 C TYR A 35 33.412 -24.603 -8.416 1.00 1.00 C ATOM 492 O TYR A 35 32.210 -24.345 -8.340 1.00 1.00 O ATOM 493 CB TYR A 35 35.381 -23.770 -7.129 1.00 1.00 C ATOM 494 CG TYR A 35 35.345 -23.016 -5.823 1.00 1.00 C ATOM 495 CD1 TYR A 35 36.043 -23.508 -4.714 1.00 1.00 C ATOM 496 CD2 TYR A 35 34.615 -21.825 -5.720 1.00 1.00 C ATOM 497 CE1 TYR A 35 36.011 -22.809 -3.501 1.00 1.00 C ATOM 498 CE2 TYR A 35 34.583 -21.127 -4.507 1.00 1.00 C ATOM 499 CZ TYR A 35 35.281 -21.619 -3.398 1.00 1.00 C ATOM 500 OH TYR A 35 35.250 -20.930 -2.202 1.00 1.00 O ATOM 0 H TYR A 35 35.815 -26.182 -6.969 1.00 1.00 H new ATOM 0 HA TYR A 35 33.609 -24.660 -6.285 1.00 1.00 H new ATOM 0 HB2 TYR A 35 36.343 -24.269 -7.246 1.00 1.00 H new ATOM 0 HB3 TYR A 35 35.277 -23.077 -7.964 1.00 1.00 H new ATOM 0 HD1 TYR A 35 36.606 -24.426 -4.794 1.00 1.00 H new ATOM 0 HD2 TYR A 35 34.077 -21.445 -6.576 1.00 1.00 H new ATOM 0 HE1 TYR A 35 36.550 -23.188 -2.645 1.00 1.00 H new ATOM 0 HE2 TYR A 35 34.020 -20.209 -4.427 1.00 1.00 H new ATOM 0 HH TYR A 35 34.699 -20.125 -2.302 1.00 1.00 H new ATOM 510 N MET A 36 34.053 -24.729 -9.573 1.00 1.00 N ATOM 511 CA MET A 36 33.357 -24.565 -10.843 1.00 1.00 C ATOM 512 C MET A 36 32.176 -25.525 -10.935 1.00 1.00 C ATOM 513 O MET A 36 31.030 -25.101 -11.090 1.00 1.00 O ATOM 514 CB MET A 36 34.320 -24.826 -12.003 1.00 1.00 C ATOM 515 CG MET A 36 34.970 -23.509 -12.433 1.00 1.00 C ATOM 516 SD MET A 36 35.543 -22.613 -10.969 1.00 1.00 S ATOM 517 CE MET A 36 34.735 -21.036 -11.339 1.00 1.00 C ATOM 0 H MET A 36 35.047 -24.943 -9.657 1.00 1.00 H new ATOM 0 HA MET A 36 32.985 -23.542 -10.902 1.00 1.00 H new ATOM 0 HB2 MET A 36 35.086 -25.540 -11.700 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.784 -25.270 -12.842 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.807 -23.706 -13.103 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.254 -22.902 -12.987 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.958 -20.319 -10.549 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.103 -20.653 -12.291 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.657 -21.185 -11.400 1.00 1.00 H new ATOM 527 N LEU A 37 32.463 -26.819 -10.838 1.00 1.00 N ATOM 528 CA LEU A 37 31.415 -27.831 -10.911 1.00 1.00 C ATOM 529 C LEU A 37 30.253 -27.467 -9.992 1.00 1.00 C ATOM 530 O LEU A 37 29.110 -27.846 -10.243 1.00 1.00 O ATOM 531 CB LEU A 37 31.978 -29.195 -10.510 1.00 1.00 C ATOM 532 CG LEU A 37 31.002 -30.295 -10.934 1.00 1.00 C ATOM 533 CD1 LEU A 37 31.484 -30.930 -12.239 1.00 1.00 C ATOM 534 CD2 LEU A 37 30.935 -31.364 -9.842 1.00 1.00 C ATOM 0 H LEU A 37 33.405 -27.190 -10.710 1.00 1.00 H new ATOM 0 HA LEU A 37 31.050 -27.876 -11.937 1.00 1.00 H new ATOM 0 HB2 LEU A 37 32.948 -29.353 -10.982 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.138 -29.232 -9.432 1.00 1.00 H new ATOM 0 HG LEU A 37 30.012 -29.864 -11.084 1.00 1.00 H new ATOM 0 HD11 LEU A 37 30.789 -31.713 -12.541 1.00 1.00 H new ATOM 0 HD12 LEU A 37 31.533 -30.169 -13.018 1.00 1.00 H new ATOM 0 HD13 LEU A 37 32.474 -31.361 -12.090 1.00 1.00 H new ATOM 0 HD21 LEU A 37 30.240 -32.148 -10.143 1.00 1.00 H new ATOM 0 HD22 LEU A 37 31.925 -31.794 -9.693 1.00 1.00 H new ATOM 0 HD23 LEU A 37 30.592 -30.912 -8.911 1.00 1.00 H new ATOM 546 N VAL A 38 30.556 -26.732 -8.928 1.00 1.00 N ATOM 547 CA VAL A 38 29.528 -26.323 -7.976 1.00 1.00 C ATOM 548 C VAL A 38 29.010 -24.928 -8.312 1.00 1.00 C ATOM 549 O VAL A 38 27.929 -24.535 -7.873 1.00 1.00 O ATOM 550 CB VAL A 38 30.097 -26.330 -6.558 1.00 1.00 C ATOM 551 CG1 VAL A 38 29.146 -25.583 -5.621 1.00 1.00 C ATOM 552 CG2 VAL A 38 30.252 -27.776 -6.079 1.00 1.00 C ATOM 0 H VAL A 38 31.497 -26.409 -8.703 1.00 1.00 H new ATOM 0 HA VAL A 38 28.701 -27.030 -8.038 1.00 1.00 H new ATOM 0 HB VAL A 38 31.070 -25.838 -6.555 1.00 1.00 H new ATOM 0 HG11 VAL A 38 29.553 -25.589 -4.610 1.00 1.00 H new ATOM 0 HG12 VAL A 38 29.034 -24.554 -5.961 1.00 1.00 H new ATOM 0 HG13 VAL A 38 28.173 -26.074 -5.623 1.00 1.00 H new ATOM 0 HG21 VAL A 38 30.658 -27.783 -5.067 1.00 1.00 H new ATOM 0 HG22 VAL A 38 29.279 -28.267 -6.083 1.00 1.00 H new ATOM 0 HG23 VAL A 38 30.930 -28.309 -6.745 1.00 1.00 H new ATOM 562 N PHE A 39 29.787 -24.184 -9.092 1.00 1.00 N ATOM 563 CA PHE A 39 29.397 -22.833 -9.479 1.00 1.00 C ATOM 564 C PHE A 39 28.459 -22.870 -10.681 1.00 1.00 C ATOM 565 O PHE A 39 27.342 -22.354 -10.625 1.00 1.00 O ATOM 566 CB PHE A 39 30.638 -22.008 -9.823 1.00 1.00 C ATOM 567 CG PHE A 39 30.320 -20.539 -9.691 1.00 1.00 C ATOM 568 CD1 PHE A 39 30.382 -19.919 -8.437 1.00 1.00 C ATOM 569 CD2 PHE A 39 29.963 -19.795 -10.822 1.00 1.00 C ATOM 570 CE1 PHE A 39 30.087 -18.555 -8.314 1.00 1.00 C ATOM 571 CE2 PHE A 39 29.669 -18.432 -10.700 1.00 1.00 C ATOM 572 CZ PHE A 39 29.731 -17.812 -9.446 1.00 1.00 C ATOM 0 H PHE A 39 30.685 -24.491 -9.467 1.00 1.00 H new ATOM 0 HA PHE A 39 28.876 -22.372 -8.640 1.00 1.00 H new ATOM 0 HB2 PHE A 39 31.460 -22.274 -9.158 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.965 -22.230 -10.839 1.00 1.00 H new ATOM 0 HD1 PHE A 39 30.657 -20.493 -7.564 1.00 1.00 H new ATOM 0 HD2 PHE A 39 29.914 -20.273 -11.789 1.00 1.00 H new ATOM 0 HE1 PHE A 39 30.134 -18.077 -7.347 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.394 -17.859 -11.573 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.504 -16.760 -9.352 1.00 1.00 H new ATOM 582 N LEU A 40 28.920 -23.484 -11.765 1.00 1.00 N ATOM 583 CA LEU A 40 28.112 -23.581 -12.976 1.00 1.00 C ATOM 584 C LEU A 40 26.879 -24.444 -12.729 1.00 1.00 C ATOM 585 O LEU A 40 26.073 -24.666 -13.632 1.00 1.00 O ATOM 586 CB LEU A 40 28.941 -24.184 -14.111 1.00 1.00 C ATOM 587 CG LEU A 40 29.426 -25.577 -13.705 1.00 1.00 C ATOM 588 CD1 LEU A 40 28.598 -26.639 -14.432 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.900 -25.734 -14.085 1.00 1.00 C ATOM 0 H LEU A 40 29.840 -23.919 -11.831 1.00 1.00 H new ATOM 0 HA LEU A 40 27.790 -22.578 -13.256 1.00 1.00 H new ATOM 0 HB2 LEU A 40 28.342 -24.246 -15.019 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.793 -23.542 -14.334 1.00 1.00 H new ATOM 0 HG LEU A 40 29.311 -25.701 -12.628 1.00 1.00 H new ATOM 0 HD11 LEU A 40 28.944 -27.631 -14.142 1.00 1.00 H new ATOM 0 HD12 LEU A 40 27.547 -26.528 -14.163 1.00 1.00 H new ATOM 0 HD13 LEU A 40 28.712 -26.515 -15.509 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.247 -26.726 -13.796 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.013 -25.609 -15.162 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.491 -24.978 -13.568 1.00 1.00 H new ATOM 601 N LEU A 41 26.739 -24.928 -11.498 1.00 1.00 N ATOM 602 CA LEU A 41 25.600 -25.767 -11.143 1.00 1.00 C ATOM 603 C LEU A 41 24.521 -24.939 -10.450 1.00 1.00 C ATOM 604 O LEU A 41 23.394 -24.840 -10.936 1.00 1.00 O ATOM 605 CB LEU A 41 26.052 -26.895 -10.215 1.00 1.00 C ATOM 606 CG LEU A 41 25.977 -28.230 -10.959 1.00 1.00 C ATOM 607 CD1 LEU A 41 26.632 -29.323 -10.112 1.00 1.00 C ATOM 608 CD2 LEU A 41 24.512 -28.594 -11.212 1.00 1.00 C ATOM 0 H LEU A 41 27.394 -24.755 -10.736 1.00 1.00 H new ATOM 0 HA LEU A 41 25.186 -26.192 -12.058 1.00 1.00 H new ATOM 0 HB2 LEU A 41 27.071 -26.713 -9.874 1.00 1.00 H new ATOM 0 HB3 LEU A 41 25.420 -26.925 -9.328 1.00 1.00 H new ATOM 0 HG LEU A 41 26.500 -28.143 -11.911 1.00 1.00 H new ATOM 0 HD11 LEU A 41 26.579 -30.274 -10.641 1.00 1.00 H new ATOM 0 HD12 LEU A 41 27.676 -29.066 -9.931 1.00 1.00 H new ATOM 0 HD13 LEU A 41 26.109 -29.408 -9.160 1.00 1.00 H new ATOM 0 HD21 LEU A 41 24.460 -29.545 -11.742 1.00 1.00 H new ATOM 0 HD22 LEU A 41 23.989 -28.680 -10.260 1.00 1.00 H new ATOM 0 HD23 LEU A 41 24.043 -27.816 -11.815 1.00 1.00 H new ATOM 620 N GLY A 42 24.874 -24.347 -9.314 1.00 1.00 N ATOM 621 CA GLY A 42 23.927 -23.532 -8.563 1.00 1.00 C ATOM 622 C GLY A 42 23.982 -22.076 -9.014 1.00 1.00 C ATOM 623 O GLY A 42 23.306 -21.217 -8.448 1.00 1.00 O ATOM 0 H GLY A 42 25.802 -24.415 -8.896 1.00 1.00 H new ATOM 0 HA2 GLY A 42 22.918 -23.921 -8.700 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.151 -23.595 -7.498 1.00 1.00 H new ATOM 627 N THR A 43 24.791 -21.809 -10.035 1.00 1.00 N ATOM 628 CA THR A 43 24.930 -20.453 -10.558 1.00 1.00 C ATOM 629 C THR A 43 24.784 -20.448 -12.077 1.00 1.00 C ATOM 630 O THR A 43 25.463 -19.692 -12.773 1.00 1.00 O ATOM 631 CB THR A 43 26.295 -19.881 -10.173 1.00 1.00 C ATOM 632 OG1 THR A 43 26.781 -20.557 -9.021 1.00 1.00 O ATOM 633 CG2 THR A 43 26.159 -18.388 -9.871 1.00 1.00 C ATOM 0 H THR A 43 25.357 -22.509 -10.515 1.00 1.00 H new ATOM 0 HA THR A 43 24.143 -19.835 -10.126 1.00 1.00 H new ATOM 0 HB THR A 43 26.993 -20.019 -10.999 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.091 -21.452 -9.273 1.00 1.00 H new ATOM 0 HG21 THR A 43 27.133 -17.982 -9.597 1.00 1.00 H new ATOM 0 HG22 THR A 43 25.786 -17.871 -10.755 1.00 1.00 H new ATOM 0 HG23 THR A 43 25.461 -18.246 -9.046 1.00 1.00 H new ATOM 641 N THR A 44 23.894 -21.295 -12.583 1.00 1.00 N ATOM 642 CA THR A 44 23.664 -21.381 -14.021 1.00 1.00 C ATOM 643 C THR A 44 22.171 -21.453 -14.318 1.00 1.00 C ATOM 644 O THR A 44 21.650 -20.684 -15.126 1.00 1.00 O ATOM 645 CB THR A 44 24.360 -22.620 -14.589 1.00 1.00 C ATOM 646 OG1 THR A 44 25.767 -22.469 -14.466 1.00 1.00 O ATOM 647 CG2 THR A 44 23.989 -22.786 -16.063 1.00 1.00 C ATOM 0 H THR A 44 23.323 -21.928 -12.023 1.00 1.00 H new ATOM 0 HA THR A 44 24.075 -20.488 -14.491 1.00 1.00 H new ATOM 0 HB THR A 44 24.040 -23.503 -14.035 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.209 -23.308 -14.714 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.485 -23.669 -16.466 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.909 -22.903 -16.155 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.307 -21.905 -16.620 1.00 1.00 H new ATOM 655 N GLY A 45 21.487 -22.380 -13.656 1.00 1.00 N ATOM 656 CA GLY A 45 20.052 -22.544 -13.853 1.00 1.00 C ATOM 657 C GLY A 45 19.271 -21.881 -12.724 1.00 1.00 C ATOM 658 O GLY A 45 18.105 -21.524 -12.889 1.00 1.00 O ATOM 0 H GLY A 45 21.900 -23.025 -12.983 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.759 -22.108 -14.808 1.00 1.00 H new ATOM 0 HA3 GLY A 45 19.805 -23.605 -13.898 1.00 1.00 H new ATOM 662 N ASN A 46 19.924 -21.718 -11.578 1.00 1.00 N ATOM 663 CA ASN A 46 19.283 -21.094 -10.427 1.00 1.00 C ATOM 664 C ASN A 46 18.769 -19.704 -10.790 1.00 1.00 C ATOM 665 O ASN A 46 17.632 -19.351 -10.477 1.00 1.00 O ATOM 666 CB ASN A 46 20.276 -20.986 -9.269 1.00 1.00 C ATOM 667 CG ASN A 46 20.709 -19.536 -9.086 1.00 1.00 C ATOM 668 OD1 ASN A 46 20.187 -18.836 -8.217 1.00 1.00 O ATOM 669 ND2 ASN A 46 21.637 -19.040 -9.858 1.00 1.00 N ATOM 0 H ASN A 46 20.890 -22.007 -11.422 1.00 1.00 H new ATOM 0 HA ASN A 46 18.440 -21.715 -10.124 1.00 1.00 H new ATOM 0 HB2 ASN A 46 19.819 -21.356 -8.351 1.00 1.00 H new ATOM 0 HB3 ASN A 46 21.146 -21.612 -9.466 1.00 1.00 H new ATOM 0 HD21 ASN A 46 21.932 -18.070 -9.743 1.00 1.00 H new ATOM 0 HD22 ASN A 46 22.067 -19.622 -10.577 1.00 1.00 H new ATOM 676 N GLY A 47 19.614 -18.921 -11.452 1.00 1.00 N ATOM 677 CA GLY A 47 19.235 -17.571 -11.853 1.00 1.00 C ATOM 678 C GLY A 47 18.164 -17.608 -12.937 1.00 1.00 C ATOM 679 O GLY A 47 17.129 -16.952 -12.821 1.00 1.00 O ATOM 0 H GLY A 47 20.559 -19.195 -11.721 1.00 1.00 H new ATOM 0 HA2 GLY A 47 18.864 -17.021 -10.988 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.111 -17.036 -12.220 1.00 1.00 H new ATOM 683 N LEU A 48 18.420 -18.378 -13.989 1.00 1.00 N ATOM 684 CA LEU A 48 17.468 -18.491 -15.088 1.00 1.00 C ATOM 685 C LEU A 48 16.116 -18.974 -14.574 1.00 1.00 C ATOM 686 O LEU A 48 15.071 -18.452 -14.960 1.00 1.00 O ATOM 687 CB LEU A 48 17.996 -19.466 -16.142 1.00 1.00 C ATOM 688 CG LEU A 48 17.186 -19.311 -17.431 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.825 -18.235 -18.312 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.173 -20.643 -18.185 1.00 1.00 C ATOM 0 H LEU A 48 19.271 -18.929 -14.104 1.00 1.00 H new ATOM 0 HA LEU A 48 17.343 -17.507 -15.539 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.051 -19.272 -16.337 1.00 1.00 H new ATOM 0 HB3 LEU A 48 17.923 -20.490 -15.775 1.00 1.00 H new ATOM 0 HG LEU A 48 16.165 -19.019 -17.185 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.247 -18.126 -19.230 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.838 -17.286 -17.776 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.846 -18.526 -18.559 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.597 -20.535 -19.104 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.195 -20.933 -18.430 1.00 1.00 H new ATOM 0 HD23 LEU A 48 16.718 -21.411 -17.559 1.00 1.00 H new ATOM 702 N VAL A 49 16.144 -19.974 -13.698 1.00 1.00 N ATOM 703 CA VAL A 49 14.913 -20.517 -13.136 1.00 1.00 C ATOM 704 C VAL A 49 14.147 -19.430 -12.390 1.00 1.00 C ATOM 705 O VAL A 49 13.010 -19.109 -12.737 1.00 1.00 O ATOM 706 CB VAL A 49 15.236 -21.664 -12.178 1.00 1.00 C ATOM 707 CG1 VAL A 49 14.064 -21.872 -11.217 1.00 1.00 C ATOM 708 CG2 VAL A 49 15.470 -22.945 -12.980 1.00 1.00 C ATOM 0 H VAL A 49 16.998 -20.421 -13.365 1.00 1.00 H new ATOM 0 HA VAL A 49 14.295 -20.891 -13.952 1.00 1.00 H new ATOM 0 HB VAL A 49 16.133 -21.421 -11.609 1.00 1.00 H new ATOM 0 HG11 VAL A 49 14.294 -22.690 -10.534 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.895 -20.959 -10.646 1.00 1.00 H new ATOM 0 HG13 VAL A 49 13.166 -22.116 -11.785 1.00 1.00 H new ATOM 0 HG21 VAL A 49 15.700 -23.764 -12.299 1.00 1.00 H new ATOM 0 HG22 VAL A 49 14.572 -23.188 -13.548 1.00 1.00 H new ATOM 0 HG23 VAL A 49 16.305 -22.798 -13.666 1.00 1.00 H new ATOM 718 N LEU A 50 14.780 -18.865 -11.367 1.00 1.00 N ATOM 719 CA LEU A 50 14.150 -17.812 -10.581 1.00 1.00 C ATOM 720 C LEU A 50 13.669 -16.685 -11.489 1.00 1.00 C ATOM 721 O LEU A 50 12.722 -15.971 -11.159 1.00 1.00 O ATOM 722 CB LEU A 50 15.146 -17.255 -9.561 1.00 1.00 C ATOM 723 CG LEU A 50 15.238 -18.205 -8.365 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.623 -18.090 -7.727 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.171 -17.832 -7.335 1.00 1.00 C ATOM 0 H LEU A 50 15.721 -19.116 -11.065 1.00 1.00 H new ATOM 0 HA LEU A 50 13.293 -18.237 -10.058 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.127 -17.137 -10.022 1.00 1.00 H new ATOM 0 HB3 LEU A 50 14.829 -16.266 -9.230 1.00 1.00 H new ATOM 0 HG LEU A 50 15.077 -19.229 -8.702 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.688 -18.767 -6.875 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.385 -18.355 -8.460 1.00 1.00 H new ATOM 0 HD13 LEU A 50 16.785 -17.066 -7.390 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.236 -18.508 -6.483 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.332 -16.808 -6.999 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.183 -17.914 -7.789 1.00 1.00 H new ATOM 737 N TRP A 51 14.330 -16.534 -12.630 1.00 1.00 N ATOM 738 CA TRP A 51 13.967 -15.490 -13.580 1.00 1.00 C ATOM 739 C TRP A 51 12.750 -15.908 -14.401 1.00 1.00 C ATOM 740 O TRP A 51 11.797 -15.143 -14.548 1.00 1.00 O ATOM 741 CB TRP A 51 15.143 -15.206 -14.516 1.00 1.00 C ATOM 742 CG TRP A 51 14.701 -14.283 -15.605 1.00 1.00 C ATOM 743 CD1 TRP A 51 14.742 -12.933 -15.541 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.153 -14.616 -16.913 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.253 -12.415 -16.727 1.00 1.00 N ATOM 746 CE2 TRP A 51 13.877 -13.413 -17.604 1.00 1.00 C ATOM 747 CE3 TRP A 51 13.872 -15.832 -17.560 1.00 1.00 C ATOM 748 CZ2 TRP A 51 13.340 -13.416 -18.892 1.00 1.00 C ATOM 749 CZ3 TRP A 51 13.330 -15.840 -18.857 1.00 1.00 C ATOM 750 CH2 TRP A 51 13.066 -14.633 -19.522 1.00 1.00 C ATOM 0 H TRP A 51 15.115 -17.117 -12.919 1.00 1.00 H new ATOM 0 HA TRP A 51 13.720 -14.587 -13.021 1.00 1.00 H new ATOM 0 HB2 TRP A 51 15.966 -14.760 -13.958 1.00 1.00 H new ATOM 0 HB3 TRP A 51 15.515 -16.137 -14.943 1.00 1.00 H new ATOM 0 HD1 TRP A 51 15.098 -12.354 -14.702 1.00 1.00 H new ATOM 0 HE1 TRP A 51 14.179 -11.418 -16.929 1.00 1.00 H new ATOM 0 HE3 TRP A 51 14.074 -16.766 -17.057 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 13.137 -12.484 -19.399 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 13.116 -16.780 -19.344 1.00 1.00 H new ATOM 0 HH2 TRP A 51 12.652 -14.644 -20.519 1.00 1.00 H new ATOM 761 N THR A 52 12.789 -17.125 -14.932 1.00 1.00 N ATOM 762 CA THR A 52 11.682 -17.632 -15.736 1.00 1.00 C ATOM 763 C THR A 52 10.440 -17.833 -14.875 1.00 1.00 C ATOM 764 O THR A 52 9.327 -17.502 -15.285 1.00 1.00 O ATOM 765 CB THR A 52 12.074 -18.964 -16.386 1.00 1.00 C ATOM 766 OG1 THR A 52 12.842 -18.711 -17.554 1.00 1.00 O ATOM 767 CG2 THR A 52 10.813 -19.743 -16.761 1.00 1.00 C ATOM 0 H THR A 52 13.568 -17.774 -14.822 1.00 1.00 H new ATOM 0 HA THR A 52 11.458 -16.900 -16.512 1.00 1.00 H new ATOM 0 HB THR A 52 12.664 -19.551 -15.683 1.00 1.00 H new ATOM 0 HG1 THR A 52 12.810 -17.755 -17.766 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.094 -20.689 -17.223 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.225 -19.937 -15.864 1.00 1.00 H new ATOM 0 HG23 THR A 52 10.220 -19.158 -17.464 1.00 1.00 H new ATOM 775 N VAL A 53 10.638 -18.381 -13.681 1.00 1.00 N ATOM 776 CA VAL A 53 9.527 -18.628 -12.770 1.00 1.00 C ATOM 777 C VAL A 53 8.811 -17.326 -12.422 1.00 1.00 C ATOM 778 O VAL A 53 7.582 -17.271 -12.391 1.00 1.00 O ATOM 779 CB VAL A 53 10.040 -19.286 -11.489 1.00 1.00 C ATOM 780 CG1 VAL A 53 8.915 -19.336 -10.453 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.507 -20.710 -11.801 1.00 1.00 C ATOM 0 H VAL A 53 11.551 -18.661 -13.323 1.00 1.00 H new ATOM 0 HA VAL A 53 8.820 -19.294 -13.266 1.00 1.00 H new ATOM 0 HB VAL A 53 10.873 -18.706 -11.092 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.282 -19.805 -9.540 1.00 1.00 H new ATOM 0 HG12 VAL A 53 8.580 -18.323 -10.231 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.081 -19.915 -10.849 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.873 -21.181 -10.889 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.672 -21.288 -12.198 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.308 -20.677 -12.539 1.00 1.00 H new ATOM 791 N PHE A 54 9.588 -16.282 -12.157 1.00 1.00 N ATOM 792 CA PHE A 54 9.020 -14.985 -11.808 1.00 1.00 C ATOM 793 C PHE A 54 8.031 -14.519 -12.873 1.00 1.00 C ATOM 794 O PHE A 54 7.020 -13.889 -12.563 1.00 1.00 O ATOM 795 CB PHE A 54 10.139 -13.951 -11.662 1.00 1.00 C ATOM 796 CG PHE A 54 10.137 -13.399 -10.258 1.00 1.00 C ATOM 797 CD1 PHE A 54 10.599 -14.186 -9.195 1.00 1.00 C ATOM 798 CD2 PHE A 54 9.672 -12.101 -10.016 1.00 1.00 C ATOM 799 CE1 PHE A 54 10.595 -13.674 -7.892 1.00 1.00 C ATOM 800 CE2 PHE A 54 9.670 -11.589 -8.713 1.00 1.00 C ATOM 801 CZ PHE A 54 10.131 -12.376 -7.651 1.00 1.00 C ATOM 0 H PHE A 54 10.607 -16.307 -12.177 1.00 1.00 H new ATOM 0 HA PHE A 54 8.489 -15.088 -10.862 1.00 1.00 H new ATOM 0 HB2 PHE A 54 11.103 -14.410 -11.882 1.00 1.00 H new ATOM 0 HB3 PHE A 54 9.999 -13.144 -12.381 1.00 1.00 H new ATOM 0 HD1 PHE A 54 10.958 -15.187 -9.381 1.00 1.00 H new ATOM 0 HD2 PHE A 54 9.315 -11.494 -10.835 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.950 -14.281 -7.072 1.00 1.00 H new ATOM 0 HE2 PHE A 54 9.313 -10.587 -8.527 1.00 1.00 H new ATOM 0 HZ PHE A 54 10.129 -11.981 -6.646 1.00 1.00 H new ATOM 811 N ARG A 55 8.331 -14.832 -14.130 1.00 1.00 N ATOM 812 CA ARG A 55 7.463 -14.437 -15.235 1.00 1.00 C ATOM 813 C ARG A 55 6.335 -15.448 -15.422 1.00 1.00 C ATOM 814 O ARG A 55 5.422 -15.225 -16.218 1.00 1.00 O ATOM 815 CB ARG A 55 8.285 -14.334 -16.526 1.00 1.00 C ATOM 816 CG ARG A 55 8.911 -12.934 -16.642 1.00 1.00 C ATOM 817 CD ARG A 55 10.319 -13.038 -17.232 1.00 1.00 C ATOM 818 NE ARG A 55 11.281 -13.324 -16.174 1.00 1.00 N ATOM 819 CZ ARG A 55 11.562 -12.418 -15.243 1.00 1.00 C ATOM 820 NH1 ARG A 55 10.996 -11.243 -15.283 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.404 -12.704 -14.288 1.00 1.00 N ATOM 0 H ARG A 55 9.162 -15.354 -14.408 1.00 1.00 H new ATOM 0 HA ARG A 55 7.024 -13.467 -15.003 1.00 1.00 H new ATOM 0 HB2 ARG A 55 9.068 -15.093 -16.530 1.00 1.00 H new ATOM 0 HB3 ARG A 55 7.648 -14.529 -17.389 1.00 1.00 H new ATOM 0 HG2 ARG A 55 8.289 -12.300 -17.274 1.00 1.00 H new ATOM 0 HG3 ARG A 55 8.953 -12.463 -15.660 1.00 1.00 H new ATOM 0 HD2 ARG A 55 10.350 -13.825 -17.986 1.00 1.00 H new ATOM 0 HD3 ARG A 55 10.582 -12.106 -17.733 1.00 1.00 H new ATOM 0 HE ARG A 55 11.745 -14.232 -16.148 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.337 -11.019 -16.029 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.212 -10.548 -14.568 1.00 1.00 H new ATOM 0 HH21 ARG A 55 12.846 -13.623 -14.256 1.00 1.00 H new ATOM 0 HH22 ARG A 55 12.620 -12.009 -13.573 1.00 1.00 H new ATOM 835 N LYS A 56 6.401 -16.550 -14.680 1.00 1.00 N ATOM 836 CA LYS A 56 5.376 -17.586 -14.764 1.00 1.00 C ATOM 837 C LYS A 56 4.582 -17.637 -13.464 1.00 1.00 C ATOM 838 O LYS A 56 3.479 -18.185 -13.415 1.00 1.00 O ATOM 839 CB LYS A 56 6.037 -18.944 -15.061 1.00 1.00 C ATOM 840 CG LYS A 56 6.067 -19.833 -13.804 1.00 1.00 C ATOM 841 CD LYS A 56 6.907 -21.089 -14.069 1.00 1.00 C ATOM 842 CE LYS A 56 5.980 -22.293 -14.245 1.00 1.00 C ATOM 843 NZ LYS A 56 4.998 -22.012 -15.329 1.00 1.00 N ATOM 0 H LYS A 56 7.150 -16.748 -14.017 1.00 1.00 H new ATOM 0 HA LYS A 56 4.686 -17.353 -15.575 1.00 1.00 H new ATOM 0 HB2 LYS A 56 5.491 -19.452 -15.856 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.053 -18.786 -15.423 1.00 1.00 H new ATOM 0 HG2 LYS A 56 6.485 -19.277 -12.965 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.052 -20.116 -13.525 1.00 1.00 H new ATOM 0 HD2 LYS A 56 7.515 -20.951 -14.963 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.593 -21.263 -13.240 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.563 -23.181 -14.489 1.00 1.00 H new ATOM 0 HE3 LYS A 56 5.457 -22.502 -13.312 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.567 -22.904 -15.646 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 4.257 -21.377 -14.970 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 5.484 -21.559 -16.129 1.00 1.00 H new ATOM 857 N LYS A 57 5.156 -17.061 -12.412 1.00 1.00 N ATOM 858 CA LYS A 57 4.508 -17.037 -11.107 1.00 1.00 C ATOM 859 C LYS A 57 4.027 -15.626 -10.785 1.00 1.00 C ATOM 860 O LYS A 57 2.991 -15.442 -10.146 1.00 1.00 O ATOM 861 CB LYS A 57 5.497 -17.504 -10.033 1.00 1.00 C ATOM 862 CG LYS A 57 4.751 -18.263 -8.930 1.00 1.00 C ATOM 863 CD LYS A 57 3.725 -17.337 -8.271 1.00 1.00 C ATOM 864 CE LYS A 57 3.476 -17.794 -6.832 1.00 1.00 C ATOM 865 NZ LYS A 57 3.060 -19.226 -6.832 1.00 1.00 N ATOM 0 H LYS A 57 6.068 -16.605 -12.439 1.00 1.00 H new ATOM 0 HA LYS A 57 3.649 -17.707 -11.125 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.255 -18.147 -10.480 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.017 -16.646 -9.608 1.00 1.00 H new ATOM 0 HG2 LYS A 57 4.251 -19.136 -9.350 1.00 1.00 H new ATOM 0 HG3 LYS A 57 5.457 -18.628 -8.185 1.00 1.00 H new ATOM 0 HD2 LYS A 57 4.088 -16.309 -8.280 1.00 1.00 H new ATOM 0 HD3 LYS A 57 2.792 -17.350 -8.835 1.00 1.00 H new ATOM 0 HE2 LYS A 57 4.380 -17.667 -6.237 1.00 1.00 H new ATOM 0 HE3 LYS A 57 2.702 -17.179 -6.372 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 2.589 -19.451 -5.933 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 2.402 -19.396 -7.620 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 3.898 -19.831 -6.944 1.00 1.00 H new ATOM 879 N GLY A 58 4.785 -14.633 -11.234 1.00 1.00 N ATOM 880 CA GLY A 58 4.428 -13.241 -10.992 1.00 1.00 C ATOM 881 C GLY A 58 3.302 -12.799 -11.918 1.00 1.00 C ATOM 882 O GLY A 58 2.551 -11.876 -11.602 1.00 1.00 O ATOM 0 H GLY A 58 5.646 -14.765 -11.765 1.00 1.00 H new ATOM 0 HA2 GLY A 58 4.121 -13.116 -9.954 1.00 1.00 H new ATOM 0 HA3 GLY A 58 5.300 -12.606 -11.145 1.00 1.00 H new ATOM 886 N HIS A 59 3.192 -13.463 -13.062 1.00 1.00 N ATOM 887 CA HIS A 59 2.154 -13.131 -14.031 1.00 1.00 C ATOM 888 C HIS A 59 0.769 -13.280 -13.409 1.00 1.00 C ATOM 889 O HIS A 59 -0.211 -12.733 -13.914 1.00 1.00 O ATOM 890 CB HIS A 59 2.268 -14.043 -15.253 1.00 1.00 C ATOM 891 CG HIS A 59 2.033 -13.240 -16.502 1.00 1.00 C ATOM 892 ND1 HIS A 59 0.812 -13.226 -17.155 1.00 1.00 N ATOM 893 CD2 HIS A 59 2.856 -12.414 -17.229 1.00 1.00 C ATOM 894 CE1 HIS A 59 0.930 -12.417 -18.224 1.00 1.00 C ATOM 895 NE2 HIS A 59 2.157 -11.896 -18.315 1.00 1.00 N ATOM 0 H HIS A 59 3.804 -14.230 -13.341 1.00 1.00 H new ATOM 0 HA HIS A 59 2.291 -12.094 -14.338 1.00 1.00 H new ATOM 0 HB2 HIS A 59 3.255 -14.504 -15.285 1.00 1.00 H new ATOM 0 HB3 HIS A 59 1.540 -14.852 -15.186 1.00 1.00 H new ATOM 0 HD2 HIS A 59 3.888 -12.200 -16.993 1.00 1.00 H new ATOM 0 HE1 HIS A 59 0.131 -12.214 -18.922 1.00 1.00 H new ATOM 0 HE2 HIS A 59 2.506 -11.256 -19.028 1.00 1.00 H new