USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 369 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 9 THR OG1 : rot 180:sc= 0.26 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.11 X(o=0.11,f=-0.11) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 14 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.31) USER MOD Single : A 19 THR OG1 : rot 80:sc= 1 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.144 K(o=0.14,f=-4.3!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0.544 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -68:sc= 1.25 USER MOD Single : A 39 ASN : amide:sc= 0.595 K(o=0.6,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0269 K(o=-0.027,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.504 23.435 28.785 1.00 0.00 N ATOM 179 CA THR A 9 21.357 22.795 28.102 1.00 0.00 C ATOM 180 C THR A 9 20.958 23.544 26.827 1.00 0.00 C ATOM 181 O THR A 9 21.234 24.739 26.693 1.00 0.00 O ATOM 182 CB THR A 9 20.120 22.672 29.017 1.00 0.00 C ATOM 183 OG1 THR A 9 19.534 23.938 29.205 1.00 0.00 O ATOM 184 CG2 THR A 9 20.434 22.073 30.389 1.00 0.00 C ATOM 0 HA THR A 9 21.699 21.794 27.838 1.00 0.00 H new ATOM 0 HB THR A 9 19.436 21.991 28.510 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.749 23.852 29.785 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.519 22.016 30.979 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.848 21.072 30.263 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.159 22.703 30.904 1.00 0.00 H new ATOM 192 N SER A 10 20.237 22.895 25.903 1.00 0.00 N ATOM 193 CA SER A 10 19.693 23.593 24.722 1.00 0.00 C ATOM 194 C SER A 10 18.817 24.795 25.111 1.00 0.00 C ATOM 195 O SER A 10 18.953 25.867 24.525 1.00 0.00 O ATOM 196 CB SER A 10 18.917 22.638 23.802 1.00 0.00 C ATOM 197 OG SER A 10 17.754 22.119 24.427 1.00 0.00 O ATOM 0 H SER A 10 20.017 21.900 25.945 1.00 0.00 H new ATOM 0 HA SER A 10 20.552 23.973 24.169 1.00 0.00 H new ATOM 0 HB2 SER A 10 18.633 23.165 22.891 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.566 21.814 23.505 1.00 0.00 H new ATOM 0 HG SER A 10 17.290 21.518 23.807 1.00 0.00 H new ATOM 203 N GLN A 11 17.980 24.667 26.149 1.00 0.00 N ATOM 204 CA GLN A 11 17.108 25.755 26.602 1.00 0.00 C ATOM 205 C GLN A 11 17.882 26.930 27.228 1.00 0.00 C ATOM 206 O GLN A 11 17.452 28.076 27.082 1.00 0.00 O ATOM 207 CB GLN A 11 16.038 25.198 27.560 1.00 0.00 C ATOM 208 CG GLN A 11 14.952 26.223 27.946 1.00 0.00 C ATOM 209 CD GLN A 11 14.194 26.745 26.727 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.217 26.162 26.266 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.667 27.802 26.111 1.00 0.00 N ATOM 0 H GLN A 11 17.889 23.810 26.695 1.00 0.00 H new ATOM 0 HA GLN A 11 16.616 26.171 25.723 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.561 24.335 27.095 1.00 0.00 H new ATOM 0 HB3 GLN A 11 16.526 24.841 28.467 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.249 25.761 28.639 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.414 27.059 28.470 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.478 28.292 26.488 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.223 28.134 25.255 1.00 0.00 H new ATOM 220 N GLN A 12 19.024 26.671 27.875 1.00 0.00 N ATOM 221 CA GLN A 12 19.943 27.715 28.338 1.00 0.00 C ATOM 222 C GLN A 12 20.634 28.409 27.150 1.00 0.00 C ATOM 223 O GLN A 12 20.675 29.637 27.091 1.00 0.00 O ATOM 224 CB GLN A 12 20.974 27.112 29.314 1.00 0.00 C ATOM 225 CG GLN A 12 20.358 26.701 30.666 1.00 0.00 C ATOM 226 CD GLN A 12 21.260 25.792 31.506 1.00 0.00 C ATOM 227 OE1 GLN A 12 22.434 25.572 31.227 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.758 25.231 32.583 1.00 0.00 N ATOM 0 H GLN A 12 19.338 25.725 28.093 1.00 0.00 H new ATOM 0 HA GLN A 12 19.371 28.476 28.869 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.436 26.240 28.852 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.768 27.838 29.489 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.130 27.600 31.239 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.412 26.190 30.484 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.784 25.397 32.838 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.342 24.629 33.164 1.00 0.00 H new ATOM 237 N LEU A 13 21.137 27.643 26.175 1.00 0.00 N ATOM 238 CA LEU A 13 21.910 28.179 25.047 1.00 0.00 C ATOM 239 C LEU A 13 21.104 29.079 24.102 1.00 0.00 C ATOM 240 O LEU A 13 21.649 30.073 23.624 1.00 0.00 O ATOM 241 CB LEU A 13 22.551 27.022 24.259 1.00 0.00 C ATOM 242 CG LEU A 13 23.693 26.296 24.992 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.206 25.160 24.108 1.00 0.00 C ATOM 244 CD2 LEU A 13 24.869 27.218 25.313 1.00 0.00 C ATOM 0 H LEU A 13 21.019 26.630 26.145 1.00 0.00 H new ATOM 0 HA LEU A 13 22.678 28.819 25.482 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.776 26.296 24.013 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.934 27.412 23.316 1.00 0.00 H new ATOM 0 HG LEU A 13 23.288 25.926 25.934 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.016 24.639 24.619 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.395 24.461 23.907 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.574 25.569 23.167 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.644 26.652 25.830 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.274 27.627 24.387 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.528 28.033 25.951 1.00 0.00 H new ATOM 256 N GLN A 14 19.829 28.775 23.839 1.00 0.00 N ATOM 257 CA GLN A 14 19.045 29.482 22.813 1.00 0.00 C ATOM 258 C GLN A 14 18.949 31.003 23.038 1.00 0.00 C ATOM 259 O GLN A 14 19.138 31.772 22.094 1.00 0.00 O ATOM 260 CB GLN A 14 17.646 28.844 22.703 1.00 0.00 C ATOM 261 CG GLN A 14 17.668 27.500 21.956 1.00 0.00 C ATOM 262 CD GLN A 14 17.988 27.660 20.479 1.00 0.00 C ATOM 263 OE1 GLN A 14 19.139 27.611 20.068 1.00 0.00 O ATOM 264 NE2 GLN A 14 17.002 27.869 19.638 1.00 0.00 N ATOM 0 H GLN A 14 19.313 28.041 24.324 1.00 0.00 H new ATOM 0 HA GLN A 14 19.579 29.368 21.870 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.239 28.693 23.703 1.00 0.00 H new ATOM 0 HB3 GLN A 14 16.976 29.532 22.187 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.408 26.845 22.416 1.00 0.00 H new ATOM 0 HG3 GLN A 14 16.699 27.012 22.064 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.041 27.910 19.978 1.00 0.00 H new ATOM 0 HE22 GLN A 14 17.196 27.990 18.644 1.00 0.00 H new ATOM 273 N GLU A 15 18.718 31.464 24.270 1.00 0.00 N ATOM 274 CA GLU A 15 18.659 32.904 24.580 1.00 0.00 C ATOM 275 C GLU A 15 20.050 33.565 24.669 1.00 0.00 C ATOM 276 O GLU A 15 20.170 34.780 24.453 1.00 0.00 O ATOM 277 CB GLU A 15 17.847 33.116 25.871 1.00 0.00 C ATOM 278 CG GLU A 15 16.325 33.042 25.641 1.00 0.00 C ATOM 279 CD GLU A 15 15.786 34.232 24.831 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.243 35.378 25.057 1.00 0.00 O ATOM 281 OE2 GLU A 15 14.917 34.058 23.942 1.00 0.00 O ATOM 0 H GLU A 15 18.567 30.860 25.078 1.00 0.00 H new ATOM 0 HA GLU A 15 18.157 33.401 23.750 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.136 32.362 26.604 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.098 34.087 26.297 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.086 32.115 25.119 1.00 0.00 H new ATOM 0 HG3 GLU A 15 15.818 33.005 26.605 1.00 0.00 H new ATOM 288 N LEU A 16 21.100 32.775 24.932 1.00 0.00 N ATOM 289 CA LEU A 16 22.497 33.215 24.983 1.00 0.00 C ATOM 290 C LEU A 16 23.056 33.471 23.574 1.00 0.00 C ATOM 291 O LEU A 16 23.518 34.581 23.296 1.00 0.00 O ATOM 292 CB LEU A 16 23.345 32.175 25.750 1.00 0.00 C ATOM 293 CG LEU A 16 23.023 32.035 27.250 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.703 30.800 27.845 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.522 33.241 28.045 1.00 0.00 C ATOM 0 H LEU A 16 20.994 31.778 25.121 1.00 0.00 H new ATOM 0 HA LEU A 16 22.545 34.163 25.518 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.213 31.203 25.275 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.397 32.441 25.645 1.00 0.00 H new ATOM 0 HG LEU A 16 21.938 31.954 27.322 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.459 30.725 28.905 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.352 29.907 27.328 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.783 30.887 27.727 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.278 33.108 29.099 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.602 33.330 27.931 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.042 34.146 27.673 1.00 0.00 H new ATOM 307 N GLU A 17 22.952 32.503 22.653 1.00 0.00 N ATOM 308 CA GLU A 17 23.447 32.672 21.275 1.00 0.00 C ATOM 309 C GLU A 17 22.665 33.753 20.510 1.00 0.00 C ATOM 310 O GLU A 17 23.268 34.577 19.823 1.00 0.00 O ATOM 311 CB GLU A 17 23.520 31.330 20.514 1.00 0.00 C ATOM 312 CG GLU A 17 22.173 30.667 20.181 1.00 0.00 C ATOM 313 CD GLU A 17 22.329 29.461 19.245 1.00 0.00 C ATOM 314 OE1 GLU A 17 23.076 28.500 19.550 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.675 29.442 18.174 1.00 0.00 O ATOM 0 H GLU A 17 22.529 31.593 22.835 1.00 0.00 H new ATOM 0 HA GLU A 17 24.473 33.033 21.346 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.062 31.493 19.582 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.109 30.631 21.107 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.691 30.346 21.105 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.515 31.401 19.716 1.00 0.00 H new ATOM 322 N ALA A 18 21.344 33.839 20.715 1.00 0.00 N ATOM 323 CA ALA A 18 20.508 34.889 20.132 1.00 0.00 C ATOM 324 C ALA A 18 20.919 36.300 20.587 1.00 0.00 C ATOM 325 O ALA A 18 20.841 37.249 19.804 1.00 0.00 O ATOM 326 CB ALA A 18 19.058 34.603 20.513 1.00 0.00 C ATOM 0 H ALA A 18 20.826 33.178 21.293 1.00 0.00 H new ATOM 0 HA ALA A 18 20.636 34.875 19.050 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.412 35.373 20.090 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.765 33.628 20.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.960 34.604 21.599 1.00 0.00 H new ATOM 332 N THR A 19 21.413 36.437 21.825 1.00 0.00 N ATOM 333 CA THR A 19 21.998 37.694 22.314 1.00 0.00 C ATOM 334 C THR A 19 23.364 37.942 21.675 1.00 0.00 C ATOM 335 O THR A 19 23.606 39.035 21.169 1.00 0.00 O ATOM 336 CB THR A 19 22.112 37.710 23.846 1.00 0.00 C ATOM 337 OG1 THR A 19 20.842 37.526 24.433 1.00 0.00 O ATOM 338 CG2 THR A 19 22.658 39.043 24.365 1.00 0.00 C ATOM 0 H THR A 19 21.419 35.684 22.513 1.00 0.00 H new ATOM 0 HA THR A 19 21.325 38.500 22.023 1.00 0.00 H new ATOM 0 HB THR A 19 22.795 36.903 24.114 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.610 36.574 24.419 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.722 39.011 25.453 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.650 39.217 23.948 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.991 39.851 24.065 1.00 0.00 H new ATOM 346 N PHE A 20 24.244 36.937 21.616 1.00 0.00 N ATOM 347 CA PHE A 20 25.596 37.064 21.047 1.00 0.00 C ATOM 348 C PHE A 20 25.596 37.492 19.561 1.00 0.00 C ATOM 349 O PHE A 20 26.516 38.168 19.095 1.00 0.00 O ATOM 350 CB PHE A 20 26.329 35.728 21.256 1.00 0.00 C ATOM 351 CG PHE A 20 27.840 35.842 21.296 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.482 36.131 22.515 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.610 35.638 20.136 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.883 36.222 22.579 1.00 0.00 C ATOM 355 CE2 PHE A 20 30.013 35.716 20.201 1.00 0.00 C ATOM 356 CZ PHE A 20 30.650 36.003 21.421 1.00 0.00 C ATOM 0 H PHE A 20 24.038 36.001 21.965 1.00 0.00 H new ATOM 0 HA PHE A 20 26.119 37.867 21.566 1.00 0.00 H new ATOM 0 HB2 PHE A 20 25.986 35.281 22.189 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.049 35.045 20.454 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.894 36.284 23.408 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.124 35.422 19.196 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.369 36.459 23.514 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.603 35.555 19.311 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.728 36.055 21.469 1.00 0.00 H new ATOM 366 N GLN A 21 24.523 37.178 18.828 1.00 0.00 N ATOM 367 CA GLN A 21 24.273 37.618 17.448 1.00 0.00 C ATOM 368 C GLN A 21 23.938 39.123 17.298 1.00 0.00 C ATOM 369 O GLN A 21 23.957 39.632 16.175 1.00 0.00 O ATOM 370 CB GLN A 21 23.151 36.737 16.862 1.00 0.00 C ATOM 371 CG GLN A 21 23.582 35.274 16.632 1.00 0.00 C ATOM 372 CD GLN A 21 24.385 35.102 15.349 1.00 0.00 C ATOM 373 OE1 GLN A 21 25.609 35.210 15.324 1.00 0.00 O ATOM 374 NE2 GLN A 21 23.721 34.854 14.242 1.00 0.00 N ATOM 0 H GLN A 21 23.775 36.588 19.192 1.00 0.00 H new ATOM 0 HA GLN A 21 25.203 37.497 16.893 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.295 36.755 17.536 1.00 0.00 H new ATOM 0 HB3 GLN A 21 22.820 37.164 15.915 1.00 0.00 H new ATOM 0 HG2 GLN A 21 24.179 34.936 17.479 1.00 0.00 H new ATOM 0 HG3 GLN A 21 22.697 34.639 16.592 1.00 0.00 H new ATOM 0 HE21 GLN A 21 22.705 34.765 14.266 1.00 0.00 H new ATOM 0 HE22 GLN A 21 24.222 34.751 13.359 1.00 0.00 H new ATOM 383 N ARG A 22 23.650 39.851 18.392 1.00 0.00 N ATOM 384 CA ARG A 22 23.342 41.306 18.402 1.00 0.00 C ATOM 385 C ARG A 22 24.137 42.150 19.412 1.00 0.00 C ATOM 386 O ARG A 22 24.229 43.363 19.231 1.00 0.00 O ATOM 387 CB ARG A 22 21.826 41.531 18.588 1.00 0.00 C ATOM 388 CG ARG A 22 21.222 40.835 19.827 1.00 0.00 C ATOM 389 CD ARG A 22 19.833 41.350 20.229 1.00 0.00 C ATOM 390 NE ARG A 22 18.901 41.448 19.092 1.00 0.00 N ATOM 391 CZ ARG A 22 17.757 40.823 18.889 1.00 0.00 C ATOM 392 NH1 ARG A 22 17.268 39.903 19.663 1.00 0.00 N ATOM 393 NH2 ARG A 22 17.036 41.160 17.868 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.622 39.438 19.324 1.00 0.00 H new ATOM 0 HA ARG A 22 23.669 41.665 17.426 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.637 42.602 18.660 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.307 41.175 17.698 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.157 39.765 19.632 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.902 40.965 20.669 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.410 40.685 20.982 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.936 42.331 20.692 1.00 0.00 H new ATOM 0 HE ARG A 22 19.181 42.094 18.354 1.00 0.00 H new ATOM 0 HH11 ARG A 22 17.777 39.616 20.499 1.00 0.00 H new ATOM 0 HH12 ARG A 22 16.374 39.467 19.435 1.00 0.00 H new ATOM 0 HH21 ARG A 22 17.356 41.896 17.239 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.148 40.689 17.693 1.00 0.00 H new ATOM 407 N ASN A 23 24.673 41.537 20.469 1.00 0.00 N ATOM 408 CA ASN A 23 25.392 42.182 21.570 1.00 0.00 C ATOM 409 C ASN A 23 26.322 41.161 22.261 1.00 0.00 C ATOM 410 O ASN A 23 25.850 40.284 22.985 1.00 0.00 O ATOM 411 CB ASN A 23 24.335 42.738 22.554 1.00 0.00 C ATOM 412 CG ASN A 23 24.911 43.419 23.785 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.116 43.581 23.941 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.063 43.862 24.681 1.00 0.00 N ATOM 0 H ASN A 23 24.614 40.525 20.586 1.00 0.00 H new ATOM 0 HA ASN A 23 26.019 42.996 21.206 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.703 43.450 22.023 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.691 41.919 22.876 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.405 44.344 25.512 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.061 43.725 24.547 1.00 0.00 H new ATOM 421 N ARG A 24 27.648 41.269 22.087 1.00 0.00 N ATOM 422 CA ARG A 24 28.627 40.383 22.761 1.00 0.00 C ATOM 423 C ARG A 24 29.048 40.859 24.163 1.00 0.00 C ATOM 424 O ARG A 24 29.913 40.225 24.771 1.00 0.00 O ATOM 425 CB ARG A 24 29.860 40.146 21.872 1.00 0.00 C ATOM 426 CG ARG A 24 29.555 39.558 20.487 1.00 0.00 C ATOM 427 CD ARG A 24 30.839 39.233 19.705 1.00 0.00 C ATOM 428 NE ARG A 24 31.776 40.375 19.621 1.00 0.00 N ATOM 429 CZ ARG A 24 32.583 40.694 18.624 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.553 40.125 17.456 1.00 0.00 N ATOM 431 NH2 ARG A 24 33.482 41.614 18.808 1.00 0.00 N1+ ATOM 0 H ARG A 24 28.077 41.967 21.480 1.00 0.00 H new ATOM 0 HA ARG A 24 28.106 39.438 22.914 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.383 41.093 21.741 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.542 39.475 22.393 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.960 38.652 20.601 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.952 40.265 19.917 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.343 38.392 20.181 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.572 38.916 18.697 1.00 0.00 H new ATOM 0 HE ARG A 24 31.802 40.992 20.433 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.877 39.385 17.267 1.00 0.00 H new ATOM 0 HH12 ARG A 24 33.205 40.419 16.729 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.558 42.079 19.713 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.112 41.871 18.048 1.00 0.00 H new ATOM 445 N TYR A 25 28.479 41.956 24.676 1.00 0.00 N ATOM 446 CA TYR A 25 28.901 42.628 25.919 1.00 0.00 C ATOM 447 C TYR A 25 27.714 43.106 26.796 1.00 0.00 C ATOM 448 O TYR A 25 27.730 44.257 27.255 1.00 0.00 O ATOM 449 CB TYR A 25 29.853 43.795 25.566 1.00 0.00 C ATOM 450 CG TYR A 25 30.936 43.451 24.563 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.092 42.763 24.977 1.00 0.00 C ATOM 452 CD2 TYR A 25 30.731 43.736 23.200 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.010 42.294 24.018 1.00 0.00 C ATOM 454 CE2 TYR A 25 31.638 43.254 22.242 1.00 0.00 C ATOM 455 CZ TYR A 25 32.753 42.495 22.647 1.00 0.00 C ATOM 456 OH TYR A 25 33.540 41.944 21.692 1.00 0.00 O ATOM 0 H TYR A 25 27.688 42.418 24.227 1.00 0.00 H new ATOM 0 HA TYR A 25 29.428 41.895 26.530 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.261 44.621 25.172 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.325 44.150 26.482 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.274 42.595 26.028 1.00 0.00 H new ATOM 0 HD2 TYR A 25 29.879 44.324 22.892 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.908 41.782 24.332 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.480 43.465 21.195 1.00 0.00 H new ATOM 0 HH TYR A 25 33.918 41.103 22.024 1.00 0.00 H new ATOM 466 N PRO A 26 26.668 42.282 27.039 1.00 0.00 N ATOM 467 CA PRO A 26 25.460 42.720 27.742 1.00 0.00 C ATOM 468 C PRO A 26 25.763 43.212 29.161 1.00 0.00 C ATOM 469 O PRO A 26 26.421 42.504 29.921 1.00 0.00 O ATOM 470 CB PRO A 26 24.508 41.518 27.739 1.00 0.00 C ATOM 471 CG PRO A 26 25.451 40.323 27.628 1.00 0.00 C ATOM 472 CD PRO A 26 26.566 40.862 26.732 1.00 0.00 C ATOM 0 HA PRO A 26 25.008 43.577 27.242 1.00 0.00 H new ATOM 0 HB2 PRO A 26 23.911 41.476 28.650 1.00 0.00 H new ATOM 0 HB3 PRO A 26 23.811 41.559 26.902 1.00 0.00 H new ATOM 0 HG2 PRO A 26 25.828 40.012 28.602 1.00 0.00 H new ATOM 0 HG3 PRO A 26 24.958 39.457 27.186 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.508 40.350 26.929 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.332 40.705 25.679 1.00 0.00 H new ATOM 480 N ASP A 27 25.280 44.405 29.524 1.00 0.00 N ATOM 481 CA ASP A 27 25.378 45.013 30.867 1.00 0.00 C ATOM 482 C ASP A 27 24.610 44.203 31.928 1.00 0.00 C ATOM 483 O ASP A 27 23.652 43.515 31.585 1.00 0.00 O ATOM 484 CB ASP A 27 24.838 46.452 30.788 1.00 0.00 C ATOM 485 CG ASP A 27 24.767 47.154 32.150 1.00 0.00 C ATOM 486 OD1 ASP A 27 23.744 47.023 32.863 1.00 0.00 O ATOM 487 OD2 ASP A 27 25.750 47.851 32.498 1.00 0.00 O ATOM 0 H ASP A 27 24.786 45.005 28.863 1.00 0.00 H new ATOM 0 HA ASP A 27 26.423 45.016 31.177 1.00 0.00 H new ATOM 0 HB2 ASP A 27 25.474 47.034 30.121 1.00 0.00 H new ATOM 0 HB3 ASP A 27 23.842 46.434 30.345 1.00 0.00 H new ATOM 492 N MET A 28 24.998 44.294 33.211 1.00 0.00 N ATOM 493 CA MET A 28 24.421 43.513 34.319 1.00 0.00 C ATOM 494 C MET A 28 22.884 43.394 34.311 1.00 0.00 C ATOM 495 O MET A 28 22.367 42.307 34.559 1.00 0.00 O ATOM 496 CB MET A 28 24.911 44.060 35.676 1.00 0.00 C ATOM 497 CG MET A 28 24.123 45.272 36.199 1.00 0.00 C ATOM 498 SD MET A 28 24.720 45.964 37.757 1.00 0.00 S ATOM 499 CE MET A 28 25.940 47.126 37.111 1.00 0.00 C ATOM 0 H MET A 28 25.738 44.927 33.514 1.00 0.00 H new ATOM 0 HA MET A 28 24.783 42.497 34.165 1.00 0.00 H new ATOM 0 HB2 MET A 28 24.857 43.261 36.416 1.00 0.00 H new ATOM 0 HB3 MET A 28 25.961 44.338 35.583 1.00 0.00 H new ATOM 0 HG2 MET A 28 24.145 46.054 35.440 1.00 0.00 H new ATOM 0 HG3 MET A 28 23.080 44.980 36.325 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.417 47.651 37.939 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.695 46.582 36.543 1.00 0.00 H new ATOM 0 HE3 MET A 28 25.446 47.848 36.460 1.00 0.00 H new ATOM 509 N SER A 29 22.144 44.467 34.000 1.00 0.00 N ATOM 510 CA SER A 29 20.675 44.453 34.055 1.00 0.00 C ATOM 511 C SER A 29 20.031 43.754 32.848 1.00 0.00 C ATOM 512 O SER A 29 19.027 43.059 33.008 1.00 0.00 O ATOM 513 CB SER A 29 20.126 45.865 34.263 1.00 0.00 C ATOM 514 OG SER A 29 19.956 46.112 35.644 1.00 0.00 O ATOM 0 H SER A 29 22.541 45.360 33.706 1.00 0.00 H new ATOM 0 HA SER A 29 20.397 43.851 34.920 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.809 46.598 33.834 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.174 45.975 33.744 1.00 0.00 H new ATOM 0 HG SER A 29 19.606 47.018 35.774 1.00 0.00 H new ATOM 520 N THR A 30 20.632 43.840 31.663 1.00 0.00 N ATOM 521 CA THR A 30 20.292 42.998 30.499 1.00 0.00 C ATOM 522 C THR A 30 20.742 41.544 30.709 1.00 0.00 C ATOM 523 O THR A 30 20.015 40.601 30.393 1.00 0.00 O ATOM 524 CB THR A 30 20.922 43.616 29.237 1.00 0.00 C ATOM 525 OG1 THR A 30 20.398 44.917 29.076 1.00 0.00 O ATOM 526 CG2 THR A 30 20.603 42.852 27.953 1.00 0.00 C ATOM 0 H THR A 30 21.382 44.505 31.473 1.00 0.00 H new ATOM 0 HA THR A 30 19.209 42.969 30.376 1.00 0.00 H new ATOM 0 HB THR A 30 22.002 43.594 29.384 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.788 45.330 28.278 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.081 43.347 27.107 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.976 41.831 28.035 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.524 42.832 27.800 1.00 0.00 H new ATOM 534 N ARG A 31 21.917 41.345 31.314 1.00 0.00 N ATOM 535 CA ARG A 31 22.539 40.043 31.600 1.00 0.00 C ATOM 536 C ARG A 31 21.739 39.222 32.622 1.00 0.00 C ATOM 537 O ARG A 31 21.596 38.014 32.454 1.00 0.00 O ATOM 538 CB ARG A 31 23.983 40.324 32.058 1.00 0.00 C ATOM 539 CG ARG A 31 24.932 39.121 31.985 1.00 0.00 C ATOM 540 CD ARG A 31 26.320 39.417 32.586 1.00 0.00 C ATOM 541 NE ARG A 31 26.913 40.677 32.089 1.00 0.00 N ATOM 542 CZ ARG A 31 27.487 41.645 32.785 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.660 41.612 34.069 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.885 42.710 32.170 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.491 42.125 31.635 1.00 0.00 H new ATOM 0 HA ARG A 31 22.547 39.422 30.704 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.392 41.128 31.446 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.958 40.686 33.086 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.485 38.279 32.513 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.049 38.819 30.944 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.236 39.466 33.672 1.00 0.00 H new ATOM 0 HD3 ARG A 31 26.992 38.591 32.355 1.00 0.00 H new ATOM 0 HE ARG A 31 26.875 40.818 31.080 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.345 40.804 34.605 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.111 42.394 34.543 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.755 42.796 31.162 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.329 43.465 32.693 1.00 0.00 H new ATOM 558 N GLU A 32 21.165 39.867 33.638 1.00 0.00 N ATOM 559 CA GLU A 32 20.318 39.202 34.638 1.00 0.00 C ATOM 560 C GLU A 32 18.901 38.870 34.135 1.00 0.00 C ATOM 561 O GLU A 32 18.310 37.910 34.625 1.00 0.00 O ATOM 562 CB GLU A 32 20.294 39.994 35.956 1.00 0.00 C ATOM 563 CG GLU A 32 19.430 41.253 35.904 1.00 0.00 C ATOM 564 CD GLU A 32 19.546 42.146 37.143 1.00 0.00 C ATOM 565 OE1 GLU A 32 20.342 41.874 38.076 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.806 43.165 37.194 1.00 0.00 O ATOM 0 H GLU A 32 21.273 40.869 33.794 1.00 0.00 H new ATOM 0 HA GLU A 32 20.781 38.234 34.831 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.927 39.346 36.752 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.314 40.275 36.219 1.00 0.00 H new ATOM 0 HG2 GLU A 32 19.707 41.834 35.024 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.388 40.960 35.778 1.00 0.00 H new ATOM 573 N GLU A 33 18.365 39.577 33.131 1.00 0.00 N ATOM 574 CA GLU A 33 17.115 39.163 32.463 1.00 0.00 C ATOM 575 C GLU A 33 17.319 37.871 31.667 1.00 0.00 C ATOM 576 O GLU A 33 16.522 36.940 31.773 1.00 0.00 O ATOM 577 CB GLU A 33 16.598 40.251 31.513 1.00 0.00 C ATOM 578 CG GLU A 33 15.890 41.394 32.243 1.00 0.00 C ATOM 579 CD GLU A 33 15.368 42.439 31.253 1.00 0.00 C ATOM 580 OE1 GLU A 33 14.809 42.080 30.188 1.00 0.00 O ATOM 581 OE2 GLU A 33 15.470 43.657 31.520 1.00 0.00 O ATOM 0 H GLU A 33 18.773 40.436 32.762 1.00 0.00 H new ATOM 0 HA GLU A 33 16.379 38.996 33.249 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.434 40.655 30.942 1.00 0.00 H new ATOM 0 HB3 GLU A 33 15.909 39.803 30.797 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.061 40.997 32.829 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.579 41.865 32.944 1.00 0.00 H new ATOM 588 N ILE A 34 18.439 37.760 30.944 1.00 0.00 N ATOM 589 CA ILE A 34 18.833 36.512 30.269 1.00 0.00 C ATOM 590 C ILE A 34 18.995 35.381 31.300 1.00 0.00 C ATOM 591 O ILE A 34 18.604 34.241 31.036 1.00 0.00 O ATOM 592 CB ILE A 34 20.105 36.747 29.424 1.00 0.00 C ATOM 593 CG1 ILE A 34 19.847 37.801 28.318 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.586 35.434 28.777 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.134 38.409 27.747 1.00 0.00 C ATOM 0 H ILE A 34 19.097 38.527 30.809 1.00 0.00 H new ATOM 0 HA ILE A 34 18.049 36.198 29.580 1.00 0.00 H new ATOM 0 HB ILE A 34 20.880 37.118 30.095 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.282 37.338 27.509 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.226 38.599 28.724 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.483 35.626 28.188 1.00 0.00 H new ATOM 0 HG22 ILE A 34 20.813 34.706 29.556 1.00 0.00 H new ATOM 0 HG23 ILE A 34 19.803 35.040 28.129 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.882 39.139 26.978 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.689 38.901 28.546 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.747 37.620 27.311 1.00 0.00 H new ATOM 607 N ALA A 35 19.478 35.695 32.507 1.00 0.00 N ATOM 608 CA ALA A 35 19.515 34.757 33.626 1.00 0.00 C ATOM 609 C ALA A 35 18.113 34.365 34.154 1.00 0.00 C ATOM 610 O ALA A 35 17.941 33.222 34.572 1.00 0.00 O ATOM 611 CB ALA A 35 20.422 35.329 34.720 1.00 0.00 C ATOM 0 H ALA A 35 19.856 36.615 32.733 1.00 0.00 H new ATOM 0 HA ALA A 35 19.933 33.816 33.269 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.458 34.637 35.562 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.427 35.469 34.323 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.027 36.288 35.055 1.00 0.00 H new ATOM 617 N VAL A 36 17.087 35.228 34.076 1.00 0.00 N ATOM 618 CA VAL A 36 15.685 34.830 34.349 1.00 0.00 C ATOM 619 C VAL A 36 15.178 33.866 33.274 1.00 0.00 C ATOM 620 O VAL A 36 14.639 32.810 33.611 1.00 0.00 O ATOM 621 CB VAL A 36 14.722 36.034 34.487 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.271 35.586 34.725 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.098 36.932 35.669 1.00 0.00 C ATOM 0 H VAL A 36 17.197 36.211 33.826 1.00 0.00 H new ATOM 0 HA VAL A 36 15.695 34.326 35.315 1.00 0.00 H new ATOM 0 HB VAL A 36 14.808 36.577 33.546 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.630 36.463 34.816 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.936 34.977 33.885 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.217 35.000 35.643 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.397 37.765 35.730 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.057 36.354 36.592 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.108 37.317 35.527 1.00 0.00 H new ATOM 633 N TRP A 37 15.382 34.170 31.986 1.00 0.00 N ATOM 634 CA TRP A 37 14.895 33.328 30.878 1.00 0.00 C ATOM 635 C TRP A 37 15.524 31.924 30.882 1.00 0.00 C ATOM 636 O TRP A 37 14.849 30.940 30.570 1.00 0.00 O ATOM 637 CB TRP A 37 15.147 34.025 29.529 1.00 0.00 C ATOM 638 CG TRP A 37 14.749 35.472 29.413 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.416 36.395 28.679 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.657 36.205 30.065 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.864 37.644 28.883 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.787 37.588 29.736 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.576 35.860 30.912 1.00 0.00 C ATOM 644 CZ2 TRP A 37 12.932 38.573 30.246 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.706 36.841 31.424 1.00 0.00 C ATOM 646 CH2 TRP A 37 11.887 38.197 31.102 1.00 0.00 C ATOM 0 H TRP A 37 15.887 35.002 31.680 1.00 0.00 H new ATOM 0 HA TRP A 37 13.823 33.196 31.023 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.211 33.949 29.304 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.617 33.467 28.757 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.254 36.185 28.031 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.212 38.502 28.454 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.416 34.824 31.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.076 39.611 29.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.892 36.549 32.070 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.225 38.945 31.512 1.00 0.00 H new ATOM 657 N THR A 38 16.793 31.827 31.288 1.00 0.00 N ATOM 658 CA THR A 38 17.590 30.584 31.321 1.00 0.00 C ATOM 659 C THR A 38 17.662 29.907 32.700 1.00 0.00 C ATOM 660 O THR A 38 18.180 28.795 32.803 1.00 0.00 O ATOM 661 CB THR A 38 19.007 30.839 30.780 1.00 0.00 C ATOM 662 OG1 THR A 38 19.660 31.819 31.550 1.00 0.00 O ATOM 663 CG2 THR A 38 19.006 31.334 29.333 1.00 0.00 C ATOM 0 H THR A 38 17.318 32.638 31.616 1.00 0.00 H new ATOM 0 HA THR A 38 17.061 29.883 30.675 1.00 0.00 H new ATOM 0 HB THR A 38 19.521 29.879 30.833 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.221 32.685 31.418 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.032 31.497 29.004 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.534 30.588 28.694 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.451 32.270 29.269 1.00 0.00 H new ATOM 671 N ASN A 39 17.109 30.532 33.748 1.00 0.00 N ATOM 672 CA ASN A 39 17.185 30.106 35.157 1.00 0.00 C ATOM 673 C ASN A 39 18.639 29.960 35.680 1.00 0.00 C ATOM 674 O ASN A 39 18.995 28.982 36.341 1.00 0.00 O ATOM 675 CB ASN A 39 16.245 28.904 35.398 1.00 0.00 C ATOM 676 CG ASN A 39 15.757 28.804 36.834 1.00 0.00 C ATOM 677 OD1 ASN A 39 14.594 29.049 37.139 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.615 28.477 37.769 1.00 0.00 N ATOM 0 H ASN A 39 16.570 31.390 33.634 1.00 0.00 H new ATOM 0 HA ASN A 39 16.805 30.906 35.792 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.385 28.985 34.734 1.00 0.00 H new ATOM 0 HB3 ASN A 39 16.767 27.984 35.133 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.314 28.428 38.742 1.00 0.00 H new ATOM 0 HD22 ASN A 39 17.583 28.272 37.523 1.00 0.00 H new ATOM 685 N LEU A 40 19.472 30.956 35.370 1.00 0.00 N ATOM 686 CA LEU A 40 20.859 31.147 35.819 1.00 0.00 C ATOM 687 C LEU A 40 20.941 32.330 36.819 1.00 0.00 C ATOM 688 O LEU A 40 19.928 32.789 37.359 1.00 0.00 O ATOM 689 CB LEU A 40 21.748 31.340 34.555 1.00 0.00 C ATOM 690 CG LEU A 40 22.448 30.064 34.054 1.00 0.00 C ATOM 691 CD1 LEU A 40 21.482 29.034 33.477 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.445 30.426 32.951 1.00 0.00 C ATOM 0 H LEU A 40 19.174 31.710 34.751 1.00 0.00 H new ATOM 0 HA LEU A 40 21.227 30.277 36.362 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.129 31.737 33.750 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.507 32.091 34.774 1.00 0.00 H new ATOM 0 HG LEU A 40 22.938 29.625 34.923 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.040 28.159 33.142 1.00 0.00 H new ATOM 0 HD12 LEU A 40 20.767 28.737 34.244 1.00 0.00 H new ATOM 0 HD13 LEU A 40 20.948 29.469 32.632 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.940 29.522 32.597 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.916 30.898 32.123 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.190 31.117 33.346 1.00 0.00 H new ATOM 704 N THR A 41 22.150 32.849 37.040 1.00 0.00 N ATOM 705 CA THR A 41 22.455 34.147 37.671 1.00 0.00 C ATOM 706 C THR A 41 23.346 35.010 36.759 1.00 0.00 C ATOM 707 O THR A 41 24.027 34.492 35.871 1.00 0.00 O ATOM 708 CB THR A 41 23.127 33.960 39.041 1.00 0.00 C ATOM 709 OG1 THR A 41 24.107 32.947 38.966 1.00 0.00 O ATOM 710 CG2 THR A 41 22.129 33.541 40.116 1.00 0.00 C ATOM 0 H THR A 41 22.997 32.349 36.769 1.00 0.00 H new ATOM 0 HA THR A 41 21.507 34.664 37.822 1.00 0.00 H new ATOM 0 HB THR A 41 23.566 34.922 39.306 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.531 32.836 39.843 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.648 33.421 41.067 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.360 34.307 40.217 1.00 0.00 H new ATOM 0 HG23 THR A 41 21.665 32.596 39.833 1.00 0.00 H new ATOM 718 N GLU A 42 23.354 36.332 36.963 1.00 0.00 N ATOM 719 CA GLU A 42 24.094 37.325 36.158 1.00 0.00 C ATOM 720 C GLU A 42 25.573 36.961 35.936 1.00 0.00 C ATOM 721 O GLU A 42 26.030 36.929 34.791 1.00 0.00 O ATOM 722 CB GLU A 42 23.938 38.703 36.835 1.00 0.00 C ATOM 723 CG GLU A 42 24.603 39.895 36.130 1.00 0.00 C ATOM 724 CD GLU A 42 26.032 40.174 36.625 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.203 40.836 37.676 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.015 39.783 35.955 1.00 0.00 O ATOM 0 H GLU A 42 22.826 36.762 37.722 1.00 0.00 H new ATOM 0 HA GLU A 42 23.666 37.344 35.156 1.00 0.00 H new ATOM 0 HB2 GLU A 42 22.873 38.916 36.933 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.344 38.635 37.844 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.628 39.706 35.057 1.00 0.00 H new ATOM 0 HG3 GLU A 42 23.993 40.785 36.283 1.00 0.00 H new ATOM 733 N ALA A 43 26.300 36.610 37.002 1.00 0.00 N ATOM 734 CA ALA A 43 27.701 36.194 36.907 1.00 0.00 C ATOM 735 C ALA A 43 27.884 34.887 36.111 1.00 0.00 C ATOM 736 O ALA A 43 28.813 34.770 35.316 1.00 0.00 O ATOM 737 CB ALA A 43 28.260 36.065 38.325 1.00 0.00 C ATOM 0 H ALA A 43 25.933 36.607 37.954 1.00 0.00 H new ATOM 0 HA ALA A 43 28.253 36.952 36.351 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.304 35.756 38.278 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.189 37.027 38.833 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.686 35.321 38.876 1.00 0.00 H new ATOM 743 N ARG A 44 26.965 33.921 36.240 1.00 0.00 N ATOM 744 CA ARG A 44 27.005 32.652 35.488 1.00 0.00 C ATOM 745 C ARG A 44 26.783 32.858 33.989 1.00 0.00 C ATOM 746 O ARG A 44 27.466 32.234 33.178 1.00 0.00 O ATOM 747 CB ARG A 44 25.986 31.671 36.093 1.00 0.00 C ATOM 748 CG ARG A 44 26.373 31.204 37.510 1.00 0.00 C ATOM 749 CD ARG A 44 27.635 30.339 37.546 1.00 0.00 C ATOM 750 NE ARG A 44 27.458 29.146 36.709 1.00 0.00 N ATOM 751 CZ ARG A 44 28.338 28.611 35.898 1.00 0.00 C ATOM 752 NH1 ARG A 44 29.588 28.969 35.844 1.00 0.00 N ATOM 753 NH2 ARG A 44 27.955 27.677 35.092 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.167 33.995 36.871 1.00 0.00 H new ATOM 0 HA ARG A 44 28.004 32.225 35.581 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.006 32.148 36.128 1.00 0.00 H new ATOM 0 HB3 ARG A 44 25.895 30.802 35.442 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.524 32.078 38.143 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.544 30.640 37.937 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.490 30.916 37.193 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.852 30.043 38.572 1.00 0.00 H new ATOM 0 HE ARG A 44 26.551 28.683 36.765 1.00 0.00 H new ATOM 0 HH11 ARG A 44 29.934 29.707 36.457 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.222 28.511 35.189 1.00 0.00 H new ATOM 0 HH21 ARG A 44 26.983 27.368 35.094 1.00 0.00 H new ATOM 0 HH22 ARG A 44 28.625 27.248 34.453 1.00 0.00 H new ATOM 767 N VAL A 45 25.913 33.798 33.613 1.00 0.00 N ATOM 768 CA VAL A 45 25.795 34.270 32.221 1.00 0.00 C ATOM 769 C VAL A 45 27.092 34.961 31.770 1.00 0.00 C ATOM 770 O VAL A 45 27.555 34.722 30.655 1.00 0.00 O ATOM 771 CB VAL A 45 24.561 35.185 32.060 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.471 35.821 30.666 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.264 34.397 32.291 1.00 0.00 C ATOM 0 H VAL A 45 25.270 34.256 34.259 1.00 0.00 H new ATOM 0 HA VAL A 45 25.646 33.409 31.569 1.00 0.00 H new ATOM 0 HB VAL A 45 24.680 35.972 32.804 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.585 36.453 30.611 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.360 36.425 30.484 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.405 35.037 29.912 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.408 35.062 32.172 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.197 33.586 31.566 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.265 33.983 33.299 1.00 0.00 H new ATOM 783 N ARG A 46 27.731 35.764 32.634 1.00 0.00 N ATOM 784 CA ARG A 46 29.010 36.440 32.338 1.00 0.00 C ATOM 785 C ARG A 46 30.145 35.455 32.025 1.00 0.00 C ATOM 786 O ARG A 46 30.846 35.659 31.035 1.00 0.00 O ATOM 787 CB ARG A 46 29.391 37.361 33.510 1.00 0.00 C ATOM 788 CG ARG A 46 30.163 38.606 33.045 1.00 0.00 C ATOM 789 CD ARG A 46 30.828 39.338 34.217 1.00 0.00 C ATOM 790 NE ARG A 46 29.928 39.520 35.373 1.00 0.00 N ATOM 791 CZ ARG A 46 30.241 39.366 36.644 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.441 39.116 37.076 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.306 39.455 37.534 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.374 35.966 33.568 1.00 0.00 H new ATOM 0 HA ARG A 46 28.866 37.035 31.436 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.487 37.671 34.034 1.00 0.00 H new ATOM 0 HB3 ARG A 46 29.999 36.805 34.224 1.00 0.00 H new ATOM 0 HG2 ARG A 46 30.924 38.312 32.322 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.482 39.285 32.533 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.708 38.779 34.534 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.175 40.314 33.878 1.00 0.00 H new ATOM 0 HE ARG A 46 28.967 39.792 35.167 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.213 39.027 36.415 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.611 39.009 38.076 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.345 39.642 37.247 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.530 39.339 38.522 1.00 0.00 H new ATOM 807 N VAL A 47 30.266 34.364 32.793 1.00 0.00 N ATOM 808 CA VAL A 47 31.243 33.278 32.561 1.00 0.00 C ATOM 809 C VAL A 47 31.076 32.665 31.167 1.00 0.00 C ATOM 810 O VAL A 47 32.058 32.542 30.431 1.00 0.00 O ATOM 811 CB VAL A 47 31.155 32.194 33.659 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.022 30.960 33.361 1.00 0.00 C ATOM 813 CG2 VAL A 47 31.632 32.751 35.006 1.00 0.00 C ATOM 0 H VAL A 47 29.678 34.203 33.611 1.00 0.00 H new ATOM 0 HA VAL A 47 32.238 33.720 32.612 1.00 0.00 H new ATOM 0 HB VAL A 47 30.106 31.899 33.688 1.00 0.00 H new ATOM 0 HG11 VAL A 47 31.916 30.237 34.170 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.699 30.506 32.424 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.066 31.261 33.278 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.563 31.973 35.766 1.00 0.00 H new ATOM 0 HG22 VAL A 47 32.667 33.081 34.917 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.006 33.596 35.293 1.00 0.00 H new ATOM 823 N TRP A 48 29.838 32.355 30.757 1.00 0.00 N ATOM 824 CA TRP A 48 29.565 31.862 29.400 1.00 0.00 C ATOM 825 C TRP A 48 29.979 32.888 28.336 1.00 0.00 C ATOM 826 O TRP A 48 30.657 32.529 27.375 1.00 0.00 O ATOM 827 CB TRP A 48 28.085 31.472 29.262 1.00 0.00 C ATOM 828 CG TRP A 48 27.705 30.862 27.941 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.623 29.536 27.685 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.351 31.527 26.683 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.270 29.336 26.364 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.064 30.527 25.707 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.250 32.871 26.260 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.714 30.837 24.385 1.00 0.00 C ATOM 835 CZ3 TRP A 48 26.905 33.199 24.934 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.635 32.185 23.996 1.00 0.00 C ATOM 0 H TRP A 48 29.009 32.437 31.346 1.00 0.00 H new ATOM 0 HA TRP A 48 30.169 30.970 29.233 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.836 30.767 30.055 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.475 32.361 29.423 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.806 28.752 28.405 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.174 28.418 25.930 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.441 33.664 26.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.508 30.050 23.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 26.847 34.235 24.635 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.368 32.442 22.981 1.00 0.00 H new ATOM 847 N PHE A 49 29.641 34.172 28.521 1.00 0.00 N ATOM 848 CA PHE A 49 29.967 35.240 27.563 1.00 0.00 C ATOM 849 C PHE A 49 31.476 35.455 27.384 1.00 0.00 C ATOM 850 O PHE A 49 31.936 35.554 26.242 1.00 0.00 O ATOM 851 CB PHE A 49 29.259 36.549 27.957 1.00 0.00 C ATOM 852 CG PHE A 49 27.963 36.782 27.205 1.00 0.00 C ATOM 853 CD1 PHE A 49 26.764 36.193 27.648 1.00 0.00 C ATOM 854 CD2 PHE A 49 27.962 37.560 26.032 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.577 36.362 26.915 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.771 37.741 25.305 1.00 0.00 C ATOM 857 CZ PHE A 49 25.585 37.128 25.738 1.00 0.00 C ATOM 0 H PHE A 49 29.132 34.501 29.342 1.00 0.00 H new ATOM 0 HA PHE A 49 29.596 34.915 26.591 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.052 36.534 29.027 1.00 0.00 H new ATOM 0 HB3 PHE A 49 29.932 37.387 27.775 1.00 0.00 H new ATOM 0 HD1 PHE A 49 26.756 35.608 28.556 1.00 0.00 H new ATOM 0 HD2 PHE A 49 28.878 38.019 25.689 1.00 0.00 H new ATOM 0 HE1 PHE A 49 24.660 35.904 27.256 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.769 38.351 24.414 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.677 37.246 25.165 1.00 0.00 H new ATOM 867 N LYS A 50 32.269 35.485 28.467 1.00 0.00 N ATOM 868 CA LYS A 50 33.731 35.640 28.351 1.00 0.00 C ATOM 869 C LYS A 50 34.387 34.423 27.700 1.00 0.00 C ATOM 870 O LYS A 50 35.201 34.601 26.794 1.00 0.00 O ATOM 871 CB LYS A 50 34.380 36.063 29.681 1.00 0.00 C ATOM 872 CG LYS A 50 34.315 35.022 30.811 1.00 0.00 C ATOM 873 CD LYS A 50 34.900 35.562 32.124 1.00 0.00 C ATOM 874 CE LYS A 50 36.426 35.697 32.051 1.00 0.00 C ATOM 875 NZ LYS A 50 36.945 36.521 33.161 1.00 0.00 N1+ ATOM 0 H LYS A 50 31.928 35.405 29.425 1.00 0.00 H new ATOM 0 HA LYS A 50 33.917 36.469 27.668 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.426 36.305 29.494 1.00 0.00 H new ATOM 0 HB3 LYS A 50 33.898 36.978 30.025 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.279 34.725 30.971 1.00 0.00 H new ATOM 0 HG3 LYS A 50 34.861 34.127 30.512 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.459 36.534 32.347 1.00 0.00 H new ATOM 0 HD3 LYS A 50 34.632 34.895 32.943 1.00 0.00 H new ATOM 0 HE2 LYS A 50 36.883 34.708 32.085 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.708 36.146 31.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.980 36.594 33.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.526 37.472 33.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.695 36.078 34.068 1.00 0.00 H new ATOM 889 N ASN A 51 33.965 33.200 28.038 1.00 0.00 N ATOM 890 CA ASN A 51 34.445 31.998 27.350 1.00 0.00 C ATOM 891 C ASN A 51 34.061 31.993 25.859 1.00 0.00 C ATOM 892 O ASN A 51 34.899 31.638 25.029 1.00 0.00 O ATOM 893 CB ASN A 51 33.956 30.737 28.082 1.00 0.00 C ATOM 894 CG ASN A 51 34.778 30.398 29.317 1.00 0.00 C ATOM 895 OD1 ASN A 51 35.983 30.624 29.393 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.159 29.794 30.297 1.00 0.00 N ATOM 0 H ASN A 51 33.293 33.017 28.783 1.00 0.00 H new ATOM 0 HA ASN A 51 35.535 32.002 27.378 1.00 0.00 H new ATOM 0 HB2 ASN A 51 32.915 30.876 28.374 1.00 0.00 H new ATOM 0 HB3 ASN A 51 33.983 29.893 27.393 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.677 29.509 31.128 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.158 29.608 30.230 1.00 0.00 H new ATOM 903 N ARG A 52 32.856 32.462 25.491 1.00 0.00 N ATOM 904 CA ARG A 52 32.398 32.552 24.088 1.00 0.00 C ATOM 905 C ARG A 52 33.258 33.477 23.224 1.00 0.00 C ATOM 906 O ARG A 52 33.470 33.193 22.046 1.00 0.00 O ATOM 907 CB ARG A 52 30.922 32.994 24.039 1.00 0.00 C ATOM 908 CG ARG A 52 30.154 32.449 22.818 1.00 0.00 C ATOM 909 CD ARG A 52 30.103 30.911 22.746 1.00 0.00 C ATOM 910 NE ARG A 52 29.822 30.303 24.065 1.00 0.00 N ATOM 911 CZ ARG A 52 30.508 29.354 24.679 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.442 28.674 24.092 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.269 29.069 25.922 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.164 32.793 26.163 1.00 0.00 H new ATOM 0 HA ARG A 52 32.501 31.553 23.664 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.422 32.663 24.949 1.00 0.00 H new ATOM 0 HB3 ARG A 52 30.878 34.083 24.029 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.135 32.836 22.840 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.620 32.830 21.909 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.334 30.607 22.036 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.053 30.534 22.368 1.00 0.00 H new ATOM 0 HE ARG A 52 29.003 30.657 24.559 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.674 28.862 23.117 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.945 27.951 24.605 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.548 29.578 26.432 1.00 0.00 H new ATOM 0 HH22 ARG A 52 30.802 28.336 26.389 1.00 0.00 H new