USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 43 HIS :FLIP no HE2:sc= -2.84! C(o=-4.5!,f=-2.9!) USER MOD Set 1.2: A 51 CYS SG : rot 93:sc= -0.0162 USER MOD Single : A 21 ASN : amide:sc= -0.913 K(o=-0.91,f=-5!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 26 HIS : no HD1:sc= 0.02 K(o=0.02,f=-3.7!) USER MOD Single : A 27 SER OG : rot 70:sc= 1.22 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.09) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 8.170 28.758 -17.742 1.00 10.03 N ATOM 187 CA ALA A 15 9.585 28.692 -17.437 1.00 40.42 C ATOM 188 C ALA A 15 9.931 27.344 -16.823 1.00 10.11 C ATOM 189 O ALA A 15 9.113 26.736 -16.129 1.00 53.33 O ATOM 190 CB ALA A 15 9.979 29.824 -16.498 1.00 42.14 C ATOM 0 HA ALA A 15 10.147 28.803 -18.365 1.00 40.42 H new ATOM 0 HB1 ALA A 15 11.045 29.760 -16.279 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.763 30.782 -16.972 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.412 29.741 -15.571 1.00 42.14 H new ATOM 196 N PHE A 16 11.136 26.878 -17.093 1.00 2.14 N ATOM 197 CA PHE A 16 11.635 25.627 -16.540 1.00 60.34 C ATOM 198 C PHE A 16 13.127 25.751 -16.265 1.00 23.33 C ATOM 199 O PHE A 16 13.835 26.447 -16.989 1.00 2.33 O ATOM 200 CB PHE A 16 11.356 24.458 -17.498 1.00 41.43 C ATOM 201 CG PHE A 16 11.404 24.847 -18.948 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.586 25.260 -19.529 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.255 24.813 -19.724 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.627 25.637 -20.851 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.290 25.185 -21.053 1.00 23.23 C ATOM 206 CZ PHE A 16 11.479 25.599 -21.619 1.00 4.31 C ATOM 0 H PHE A 16 11.800 27.355 -17.703 1.00 2.14 H new ATOM 0 HA PHE A 16 11.116 25.422 -15.604 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.086 23.669 -17.317 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.374 24.042 -17.274 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.490 25.287 -18.938 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.323 24.492 -19.284 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.558 25.963 -21.290 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.389 25.152 -21.648 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.512 25.892 -22.658 1.00 4.31 H new ATOM 216 N PHE A 17 13.593 25.104 -15.213 1.00 3.34 N ATOM 217 CA PHE A 17 14.999 25.177 -14.837 1.00 51.42 C ATOM 218 C PHE A 17 15.646 23.801 -14.874 1.00 72.30 C ATOM 219 O PHE A 17 14.965 22.775 -14.960 1.00 3.33 O ATOM 220 CB PHE A 17 15.167 25.752 -13.424 1.00 31.34 C ATOM 221 CG PHE A 17 14.974 27.241 -13.295 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.601 28.023 -14.377 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.171 27.856 -12.071 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.428 29.388 -14.237 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.001 29.219 -11.925 1.00 73.11 C ATOM 226 CZ PHE A 17 14.628 29.987 -13.009 1.00 52.41 C ATOM 0 H PHE A 17 13.021 24.521 -14.602 1.00 3.34 H new ATOM 0 HA PHE A 17 15.485 25.833 -15.559 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.458 25.254 -12.763 1.00 31.34 H new ATOM 0 HB3 PHE A 17 16.166 25.502 -13.067 1.00 31.34 H new ATOM 0 HD1 PHE A 17 14.444 27.561 -15.340 1.00 64.43 H new ATOM 0 HD2 PHE A 17 15.462 27.262 -11.218 1.00 72.20 H new ATOM 0 HE1 PHE A 17 14.136 29.985 -15.088 1.00 12.45 H new ATOM 0 HE2 PHE A 17 15.160 29.683 -10.963 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.493 31.053 -12.897 1.00 52.41 H new ATOM 236 N VAL A 18 16.966 23.795 -14.793 1.00 4.01 N ATOM 237 CA VAL A 18 17.721 22.559 -14.693 1.00 72.22 C ATOM 238 C VAL A 18 18.037 22.277 -13.232 1.00 33.02 C ATOM 239 O VAL A 18 18.940 22.883 -12.646 1.00 72.11 O ATOM 240 CB VAL A 18 19.026 22.614 -15.514 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.881 21.382 -15.261 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.713 22.747 -16.998 1.00 12.33 C ATOM 0 H VAL A 18 17.539 24.639 -14.795 1.00 4.01 H new ATOM 0 HA VAL A 18 17.110 21.756 -15.105 1.00 72.22 H new ATOM 0 HB VAL A 18 19.591 23.490 -15.195 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.795 21.446 -15.852 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.136 21.327 -14.203 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.326 20.489 -15.547 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.644 22.785 -17.564 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.124 21.890 -17.324 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.147 23.662 -17.170 1.00 12.33 H new ATOM 252 N LEU A 19 17.273 21.371 -12.648 1.00 51.11 N ATOM 253 CA LEU A 19 17.380 21.079 -11.233 1.00 23.23 C ATOM 254 C LEU A 19 18.179 19.800 -11.027 1.00 33.24 C ATOM 255 O LEU A 19 17.898 18.775 -11.648 1.00 54.22 O ATOM 256 CB LEU A 19 15.982 20.925 -10.623 1.00 53.14 C ATOM 257 CG LEU A 19 15.905 21.099 -9.109 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.171 22.546 -8.736 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.548 20.651 -8.589 1.00 25.42 C ATOM 0 H LEU A 19 16.567 20.822 -13.138 1.00 51.11 H new ATOM 0 HA LEU A 19 17.894 21.903 -10.738 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.319 21.653 -11.089 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.600 19.936 -10.878 1.00 53.14 H new ATOM 0 HG LEU A 19 16.669 20.475 -8.645 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.114 22.659 -7.653 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.165 22.833 -9.079 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.426 23.186 -9.208 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.511 20.782 -7.508 1.00 25.42 H new ATOM 0 HD22 LEU A 19 13.765 21.249 -9.054 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.394 19.600 -8.832 1.00 25.42 H new ATOM 271 N VAL A 20 19.187 19.869 -10.177 1.00 54.31 N ATOM 272 CA VAL A 20 20.000 18.706 -9.856 1.00 1.04 C ATOM 273 C VAL A 20 20.102 18.543 -8.343 1.00 52.45 C ATOM 274 O VAL A 20 20.144 19.532 -7.607 1.00 22.12 O ATOM 275 CB VAL A 20 21.418 18.824 -10.468 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.276 17.612 -10.129 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.338 19.011 -11.978 1.00 44.44 C ATOM 0 H VAL A 20 19.465 20.723 -9.693 1.00 54.31 H new ATOM 0 HA VAL A 20 19.517 17.829 -10.285 1.00 1.04 H new ATOM 0 HB VAL A 20 21.892 19.702 -10.030 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.264 17.729 -10.575 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.374 17.527 -9.047 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.805 16.711 -10.523 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.345 19.092 -12.388 1.00 44.44 H new ATOM 0 HG22 VAL A 20 20.832 18.155 -12.424 1.00 44.44 H new ATOM 0 HG23 VAL A 20 20.780 19.920 -12.203 1.00 44.44 H new ATOM 287 N ASN A 21 20.110 17.302 -7.886 1.00 13.51 N ATOM 288 CA ASN A 21 20.245 16.999 -6.468 1.00 61.42 C ATOM 289 C ASN A 21 21.451 16.084 -6.276 1.00 15.32 C ATOM 290 O ASN A 21 22.030 15.624 -7.254 1.00 60.15 O ATOM 291 CB ASN A 21 18.956 16.343 -5.951 1.00 40.23 C ATOM 292 CG ASN A 21 18.950 16.122 -4.447 1.00 14.14 C ATOM 293 OD1 ASN A 21 19.354 15.062 -3.967 1.00 1.33 O ATOM 294 ND2 ASN A 21 18.509 17.120 -3.696 1.00 30.15 N ATOM 0 H ASN A 21 20.024 16.479 -8.482 1.00 13.51 H new ATOM 0 HA ASN A 21 20.403 17.914 -5.897 1.00 61.42 H new ATOM 0 HB2 ASN A 21 18.105 16.968 -6.222 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.819 15.385 -6.452 1.00 40.23 H new ATOM 0 HD21 ASN A 21 18.496 17.027 -2.680 1.00 30.15 H new ATOM 0 HD22 ASN A 21 18.183 17.982 -4.133 1.00 30.15 H new ATOM 301 N ASP A 22 21.832 15.810 -5.036 1.00 31.34 N ATOM 302 CA ASP A 22 23.012 14.991 -4.770 1.00 71.21 C ATOM 303 C ASP A 22 22.782 13.553 -5.229 1.00 5.13 C ATOM 304 O ASP A 22 23.712 12.864 -5.647 1.00 75.41 O ATOM 305 CB ASP A 22 23.356 15.023 -3.279 1.00 63.32 C ATOM 306 CG ASP A 22 24.647 14.295 -2.957 1.00 13.22 C ATOM 307 OD1 ASP A 22 25.729 14.814 -3.298 1.00 4.44 O ATOM 308 OD2 ASP A 22 24.588 13.212 -2.338 1.00 22.11 O ATOM 0 H ASP A 22 21.346 16.139 -4.202 1.00 31.34 H new ATOM 0 HA ASP A 22 23.850 15.403 -5.332 1.00 71.21 H new ATOM 0 HB2 ASP A 22 23.438 16.060 -2.952 1.00 63.32 H new ATOM 0 HB3 ASP A 22 22.540 14.574 -2.713 1.00 63.32 H new ATOM 313 N GLU A 23 21.532 13.113 -5.171 1.00 75.54 N ATOM 314 CA GLU A 23 21.175 11.757 -5.575 1.00 32.45 C ATOM 315 C GLU A 23 20.304 11.753 -6.830 1.00 53.52 C ATOM 316 O GLU A 23 19.783 10.711 -7.234 1.00 4.33 O ATOM 317 CB GLU A 23 20.461 11.046 -4.430 1.00 55.34 C ATOM 318 CG GLU A 23 21.390 10.691 -3.279 1.00 3.05 C ATOM 319 CD GLU A 23 22.325 9.547 -3.624 1.00 72.14 C ATOM 320 OE1 GLU A 23 23.376 9.791 -4.256 1.00 41.22 O ATOM 321 OE2 GLU A 23 22.015 8.392 -3.264 1.00 42.25 O ATOM 0 H GLU A 23 20.745 13.676 -4.847 1.00 75.54 H new ATOM 0 HA GLU A 23 22.095 11.223 -5.814 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.658 11.683 -4.058 1.00 55.34 H new ATOM 0 HB3 GLU A 23 19.996 10.136 -4.809 1.00 55.34 H new ATOM 0 HG2 GLU A 23 21.978 11.568 -3.006 1.00 3.05 H new ATOM 0 HG3 GLU A 23 20.796 10.421 -2.406 1.00 3.05 H new ATOM 328 N ASP A 24 20.171 12.912 -7.457 1.00 13.53 N ATOM 329 CA ASP A 24 19.398 13.039 -8.692 1.00 20.35 C ATOM 330 C ASP A 24 20.338 13.439 -9.819 1.00 53.33 C ATOM 331 O ASP A 24 21.099 14.391 -9.671 1.00 63.23 O ATOM 332 CB ASP A 24 18.295 14.088 -8.528 1.00 43.45 C ATOM 333 CG ASP A 24 17.287 14.073 -9.662 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.591 14.606 -10.748 1.00 52.14 O ATOM 335 OD2 ASP A 24 16.185 13.524 -9.462 1.00 61.12 O ATOM 0 H ASP A 24 20.589 13.784 -7.132 1.00 13.53 H new ATOM 0 HA ASP A 24 18.926 12.085 -8.925 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.775 13.916 -7.585 1.00 43.45 H new ATOM 0 HB3 ASP A 24 18.749 15.077 -8.466 1.00 43.45 H new ATOM 340 N GLN A 25 20.304 12.717 -10.933 1.00 74.12 N ATOM 341 CA GLN A 25 21.277 12.942 -11.994 1.00 5.14 C ATOM 342 C GLN A 25 21.004 14.258 -12.719 1.00 61.33 C ATOM 343 O GLN A 25 21.895 15.094 -12.864 1.00 2.43 O ATOM 344 CB GLN A 25 21.222 11.800 -13.012 1.00 50.45 C ATOM 345 CG GLN A 25 21.462 10.416 -12.424 1.00 62.10 C ATOM 346 CD GLN A 25 21.246 9.308 -13.443 1.00 4.10 C ATOM 347 OE1 GLN A 25 20.435 9.440 -14.361 1.00 73.34 O ATOM 348 NE2 GLN A 25 21.969 8.210 -13.294 1.00 42.45 N ATOM 0 H GLN A 25 19.624 11.981 -11.123 1.00 74.12 H new ATOM 0 HA GLN A 25 22.264 12.985 -11.534 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.246 11.810 -13.498 1.00 50.45 H new ATOM 0 HB3 GLN A 25 21.966 11.985 -13.787 1.00 50.45 H new ATOM 0 HG2 GLN A 25 22.480 10.359 -12.040 1.00 62.10 H new ATOM 0 HG3 GLN A 25 20.793 10.263 -11.577 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.631 8.136 -12.522 1.00 42.45 H new ATOM 0 HE22 GLN A 25 21.864 7.437 -13.952 1.00 42.45 H new ATOM 357 N HIS A 26 19.778 14.418 -13.200 1.00 20.14 N ATOM 358 CA HIS A 26 19.350 15.656 -13.840 1.00 44.33 C ATOM 359 C HIS A 26 17.835 15.680 -14.010 1.00 25.54 C ATOM 360 O HIS A 26 17.258 14.745 -14.569 1.00 2.13 O ATOM 361 CB HIS A 26 20.057 15.868 -15.189 1.00 1.43 C ATOM 362 CG HIS A 26 20.170 14.639 -16.044 1.00 15.33 C ATOM 363 ND1 HIS A 26 21.328 13.900 -16.136 1.00 25.13 N ATOM 364 CD2 HIS A 26 19.280 14.044 -16.872 1.00 31.34 C ATOM 365 CE1 HIS A 26 21.146 12.905 -16.983 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.911 12.967 -17.446 1.00 71.22 N ATOM 0 H HIS A 26 19.056 13.699 -13.158 1.00 20.14 H new ATOM 0 HA HIS A 26 19.635 16.481 -13.188 1.00 44.33 H new ATOM 0 HB2 HIS A 26 19.519 16.634 -15.748 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.058 16.255 -15.001 1.00 1.43 H new ATOM 0 HD2 HIS A 26 18.262 14.358 -17.049 1.00 31.34 H new ATOM 0 HE1 HIS A 26 21.884 12.164 -17.253 1.00 13.51 H new ATOM 0 HE2 HIS A 26 19.495 12.322 -18.118 1.00 71.22 H new ATOM 375 N SER A 27 17.194 16.741 -13.555 1.00 70.05 N ATOM 376 CA SER A 27 15.757 16.876 -13.708 1.00 44.25 C ATOM 377 C SER A 27 15.386 18.251 -14.254 1.00 53.24 C ATOM 378 O SER A 27 15.879 19.274 -13.783 1.00 54.43 O ATOM 379 CB SER A 27 15.062 16.635 -12.369 1.00 40.02 C ATOM 380 OG SER A 27 15.263 15.302 -11.923 1.00 42.35 O ATOM 0 H SER A 27 17.645 17.521 -13.077 1.00 70.05 H new ATOM 0 HA SER A 27 15.421 16.127 -14.426 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.446 17.333 -11.625 1.00 40.02 H new ATOM 0 HB3 SER A 27 13.995 16.832 -12.469 1.00 40.02 H new ATOM 0 HG SER A 27 16.199 15.183 -11.658 1.00 42.35 H new ATOM 386 N LEU A 28 14.536 18.264 -15.270 1.00 62.10 N ATOM 387 CA LEU A 28 13.978 19.507 -15.780 1.00 50.32 C ATOM 388 C LEU A 28 12.760 19.874 -14.954 1.00 31.11 C ATOM 389 O LEU A 28 11.711 19.241 -15.061 1.00 61.20 O ATOM 390 CB LEU A 28 13.605 19.388 -17.265 1.00 53.12 C ATOM 391 CG LEU A 28 14.716 19.758 -18.256 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.145 21.204 -18.051 1.00 11.32 C ATOM 393 CD2 LEU A 28 15.909 18.823 -18.114 1.00 22.11 C ATOM 0 H LEU A 28 14.217 17.427 -15.758 1.00 62.10 H new ATOM 0 HA LEU A 28 14.731 20.291 -15.698 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.293 18.363 -17.462 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.743 20.026 -17.458 1.00 53.12 H new ATOM 0 HG LEU A 28 14.322 19.649 -19.266 1.00 43.24 H new ATOM 0 HD11 LEU A 28 15.934 21.454 -18.761 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.291 21.863 -18.211 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.517 21.332 -17.035 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.682 19.108 -18.828 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.307 18.892 -17.102 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.594 17.798 -18.310 1.00 22.11 H new ATOM 405 N TRP A 29 12.912 20.876 -14.111 1.00 50.34 N ATOM 406 CA TRP A 29 11.868 21.241 -13.178 1.00 20.41 C ATOM 407 C TRP A 29 11.237 22.565 -13.588 1.00 32.24 C ATOM 408 O TRP A 29 11.908 23.599 -13.621 1.00 74.10 O ATOM 409 CB TRP A 29 12.441 21.332 -11.763 1.00 43.11 C ATOM 410 CG TRP A 29 11.398 21.335 -10.686 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.091 22.361 -9.843 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.526 20.253 -10.339 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.086 21.981 -8.987 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.722 20.692 -9.272 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.349 18.955 -10.825 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.756 19.879 -8.683 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.392 18.149 -10.243 1.00 73.52 C ATOM 418 CH2 TRP A 29 8.604 18.612 -9.181 1.00 70.13 C ATOM 0 H TRP A 29 13.751 21.453 -14.054 1.00 50.34 H new ATOM 0 HA TRP A 29 11.094 20.473 -13.191 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.116 20.492 -11.600 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.038 22.241 -11.680 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.568 23.330 -9.847 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.677 22.565 -8.257 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.951 18.588 -11.643 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.149 20.235 -7.864 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.248 17.144 -10.612 1.00 73.52 H new ATOM 0 HH2 TRP A 29 7.863 17.958 -8.747 1.00 70.13 H new ATOM 429 N PRO A 30 9.948 22.543 -13.937 1.00 72.53 N ATOM 430 CA PRO A 30 9.217 23.745 -14.327 1.00 63.44 C ATOM 431 C PRO A 30 9.099 24.736 -13.175 1.00 0.24 C ATOM 432 O PRO A 30 8.887 24.346 -12.026 1.00 73.54 O ATOM 433 CB PRO A 30 7.828 23.225 -14.725 1.00 4.34 C ATOM 434 CG PRO A 30 7.990 21.751 -14.901 1.00 3.34 C ATOM 435 CD PRO A 30 9.100 21.344 -13.977 1.00 51.14 C ATOM 0 HA PRO A 30 9.722 24.283 -15.129 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.089 23.450 -13.956 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.482 23.695 -15.646 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.067 21.225 -14.657 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.233 21.506 -15.935 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.726 21.080 -12.988 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.643 20.477 -14.354 1.00 51.14 H new ATOM 443 N VAL A 31 9.206 26.020 -13.496 1.00 5.34 N ATOM 444 CA VAL A 31 9.117 27.085 -12.502 1.00 31.12 C ATOM 445 C VAL A 31 7.645 27.343 -12.157 1.00 22.24 C ATOM 446 O VAL A 31 7.283 28.341 -11.536 1.00 72.24 O ATOM 447 CB VAL A 31 9.794 28.374 -13.034 1.00 4.33 C ATOM 448 CG1 VAL A 31 9.941 29.430 -11.950 1.00 70.22 C ATOM 449 CG2 VAL A 31 11.153 28.041 -13.626 1.00 74.32 C ATOM 0 H VAL A 31 9.356 26.352 -14.449 1.00 5.34 H new ATOM 0 HA VAL A 31 9.641 26.779 -11.596 1.00 31.12 H new ATOM 0 HB VAL A 31 9.149 28.788 -13.809 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.420 30.316 -12.367 1.00 70.22 H new ATOM 0 HG12 VAL A 31 8.956 29.697 -11.566 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.552 29.035 -11.138 1.00 70.22 H new ATOM 0 HG21 VAL A 31 11.621 28.953 -13.997 1.00 74.32 H new ATOM 0 HG22 VAL A 31 11.785 27.595 -12.858 1.00 74.32 H new ATOM 0 HG23 VAL A 31 11.029 27.336 -14.448 1.00 74.32 H new ATOM 459 N PHE A 32 6.800 26.415 -12.585 1.00 43.21 N ATOM 460 CA PHE A 32 5.379 26.444 -12.279 1.00 54.23 C ATOM 461 C PHE A 32 5.107 25.567 -11.057 1.00 21.23 C ATOM 462 O PHE A 32 4.010 25.572 -10.494 1.00 40.43 O ATOM 463 CB PHE A 32 4.595 25.941 -13.501 1.00 43.03 C ATOM 464 CG PHE A 32 3.099 26.023 -13.364 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.450 27.242 -13.451 1.00 61.21 C ATOM 466 CD2 PHE A 32 2.347 24.879 -13.153 1.00 4.02 C ATOM 467 CE1 PHE A 32 1.075 27.321 -13.328 1.00 63.22 C ATOM 468 CE2 PHE A 32 0.975 24.951 -13.030 1.00 34.13 C ATOM 469 CZ PHE A 32 0.338 26.172 -13.116 1.00 44.13 C ATOM 0 H PHE A 32 7.083 25.619 -13.156 1.00 43.21 H new ATOM 0 HA PHE A 32 5.060 27.461 -12.051 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.899 26.519 -14.374 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.873 24.905 -13.693 1.00 43.03 H new ATOM 0 HD1 PHE A 32 3.024 28.142 -13.617 1.00 61.21 H new ATOM 0 HD2 PHE A 32 2.840 23.921 -13.084 1.00 4.02 H new ATOM 0 HE1 PHE A 32 0.579 28.278 -13.397 1.00 63.22 H new ATOM 0 HE2 PHE A 32 0.399 24.052 -12.866 1.00 34.13 H new ATOM 0 HZ PHE A 32 -0.736 26.229 -13.018 1.00 44.13 H new ATOM 479 N ALA A 33 6.131 24.825 -10.646 1.00 62.53 N ATOM 480 CA ALA A 33 6.015 23.899 -9.533 1.00 73.21 C ATOM 481 C ALA A 33 6.863 24.360 -8.355 1.00 14.11 C ATOM 482 O ALA A 33 7.745 25.208 -8.509 1.00 13.22 O ATOM 483 CB ALA A 33 6.416 22.499 -9.969 1.00 74.20 C ATOM 0 H ALA A 33 7.057 24.851 -11.074 1.00 62.53 H new ATOM 0 HA ALA A 33 4.974 23.877 -9.210 1.00 73.21 H new ATOM 0 HB1 ALA A 33 6.324 21.815 -9.125 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.763 22.168 -10.777 1.00 74.20 H new ATOM 0 HB3 ALA A 33 7.449 22.508 -10.318 1.00 74.20 H new ATOM 489 N ASP A 34 6.588 23.801 -7.185 1.00 73.54 N ATOM 490 CA ASP A 34 7.279 24.174 -5.953 1.00 12.01 C ATOM 491 C ASP A 34 8.724 23.703 -5.947 1.00 25.54 C ATOM 492 O ASP A 34 9.048 22.632 -6.464 1.00 43.40 O ATOM 493 CB ASP A 34 6.559 23.603 -4.731 1.00 72.34 C ATOM 494 CG ASP A 34 5.374 24.438 -4.297 1.00 35.13 C ATOM 495 OD1 ASP A 34 5.564 25.362 -3.478 1.00 44.20 O ATOM 496 OD2 ASP A 34 4.241 24.164 -4.753 1.00 51.51 O ATOM 0 H ASP A 34 5.881 23.077 -7.060 1.00 73.54 H new ATOM 0 HA ASP A 34 7.271 25.263 -5.906 1.00 12.01 H new ATOM 0 HB2 ASP A 34 6.220 22.592 -4.956 1.00 72.34 H new ATOM 0 HB3 ASP A 34 7.265 23.526 -3.904 1.00 72.34 H new ATOM 501 N ILE A 35 9.588 24.519 -5.370 1.00 23.41 N ATOM 502 CA ILE A 35 10.985 24.162 -5.191 1.00 54.34 C ATOM 503 C ILE A 35 11.309 24.108 -3.698 1.00 65.45 C ATOM 504 O ILE A 35 11.129 25.097 -2.986 1.00 14.24 O ATOM 505 CB ILE A 35 11.924 25.169 -5.898 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.587 25.262 -7.391 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.383 24.769 -5.705 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.444 26.253 -8.155 1.00 60.24 C ATOM 0 H ILE A 35 9.343 25.443 -5.014 1.00 23.41 H new ATOM 0 HA ILE A 35 11.147 23.183 -5.642 1.00 54.34 H new ATOM 0 HB ILE A 35 11.774 26.151 -5.448 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.701 24.276 -7.841 1.00 72.42 H new ATOM 0 HG13 ILE A 35 10.540 25.543 -7.500 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.027 25.489 -6.209 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.618 24.754 -4.641 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.547 23.777 -6.127 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.145 26.261 -9.203 1.00 60.24 H new ATOM 0 HD12 ILE A 35 12.312 27.249 -7.733 1.00 60.24 H new ATOM 0 HD13 ILE A 35 13.492 25.962 -8.079 1.00 60.24 H new ATOM 520 N PRO A 36 11.754 22.942 -3.199 1.00 20.01 N ATOM 521 CA PRO A 36 12.008 22.737 -1.775 1.00 12.02 C ATOM 522 C PRO A 36 13.409 23.199 -1.332 1.00 43.41 C ATOM 523 O PRO A 36 13.676 24.401 -1.278 1.00 52.44 O ATOM 524 CB PRO A 36 11.830 21.227 -1.638 1.00 34.45 C ATOM 525 CG PRO A 36 12.332 20.679 -2.934 1.00 42.11 C ATOM 526 CD PRO A 36 12.024 21.722 -3.984 1.00 44.21 C ATOM 0 HA PRO A 36 11.347 23.323 -1.137 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.396 20.834 -0.794 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.786 20.963 -1.472 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.403 20.482 -2.884 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.845 19.733 -3.171 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.862 21.863 -4.666 1.00 44.21 H new ATOM 0 HD3 PRO A 36 11.164 21.438 -4.590 1.00 44.21 H new ATOM 534 N ALA A 37 14.307 22.259 -1.032 1.00 32.34 N ATOM 535 CA ALA A 37 15.623 22.596 -0.512 1.00 62.32 C ATOM 536 C ALA A 37 16.650 21.554 -0.935 1.00 3.44 C ATOM 537 O ALA A 37 16.286 20.474 -1.406 1.00 34.45 O ATOM 538 CB ALA A 37 15.568 22.701 1.001 1.00 21.30 C ATOM 0 H ALA A 37 14.142 21.259 -1.142 1.00 32.34 H new ATOM 0 HA ALA A 37 15.926 23.559 -0.923 1.00 62.32 H new ATOM 0 HB1 ALA A 37 16.557 22.954 1.384 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.859 23.478 1.286 1.00 21.30 H new ATOM 0 HB3 ALA A 37 15.249 21.747 1.421 1.00 21.30 H new ATOM 544 N GLY A 38 17.927 21.877 -0.762 1.00 61.52 N ATOM 545 CA GLY A 38 18.987 20.969 -1.172 1.00 71.31 C ATOM 546 C GLY A 38 19.065 20.834 -2.678 1.00 52.02 C ATOM 547 O GLY A 38 19.502 19.810 -3.203 1.00 65.45 O ATOM 0 H GLY A 38 18.249 22.751 -0.345 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.942 21.330 -0.790 1.00 71.31 H new ATOM 0 HA3 GLY A 38 18.817 19.988 -0.728 1.00 71.31 H new ATOM 551 N TRP A 39 18.641 21.875 -3.377 1.00 1.04 N ATOM 552 CA TRP A 39 18.579 21.851 -4.829 1.00 71.10 C ATOM 553 C TRP A 39 19.759 22.583 -5.448 1.00 53.52 C ATOM 554 O TRP A 39 20.373 23.445 -4.822 1.00 43.22 O ATOM 555 CB TRP A 39 17.261 22.465 -5.317 1.00 61.05 C ATOM 556 CG TRP A 39 16.895 23.749 -4.632 1.00 75.23 C ATOM 557 CD1 TRP A 39 16.047 23.888 -3.576 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.356 25.068 -4.952 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.950 25.207 -3.214 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.744 25.954 -4.045 1.00 52.15 C ATOM 561 CE3 TRP A 39 18.227 25.587 -5.916 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.976 27.328 -4.074 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.455 26.949 -5.945 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.834 27.805 -5.028 1.00 62.42 C ATOM 0 H TRP A 39 18.333 22.753 -2.958 1.00 1.04 H new ATOM 0 HA TRP A 39 18.626 20.809 -5.146 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.331 22.645 -6.390 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.458 21.743 -5.166 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.525 23.075 -3.092 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.380 25.573 -2.451 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.713 24.934 -6.626 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.497 27.992 -3.370 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 19.123 27.360 -6.687 1.00 21.35 H new ATOM 0 HH2 TRP A 39 18.036 28.865 -5.074 1.00 62.42 H new ATOM 575 N ARG A 40 20.099 22.198 -6.666 1.00 15.10 N ATOM 576 CA ARG A 40 21.127 22.881 -7.435 1.00 61.03 C ATOM 577 C ARG A 40 20.569 23.255 -8.802 1.00 54.24 C ATOM 578 O ARG A 40 20.231 22.376 -9.595 1.00 13.25 O ATOM 579 CB ARG A 40 22.376 21.995 -7.616 1.00 5.24 C ATOM 580 CG ARG A 40 23.223 21.807 -6.359 1.00 52.34 C ATOM 581 CD ARG A 40 22.539 20.920 -5.328 1.00 31.33 C ATOM 582 NE ARG A 40 23.353 20.737 -4.129 1.00 23.32 N ATOM 583 CZ ARG A 40 23.229 21.471 -3.022 1.00 30.25 C ATOM 584 NH1 ARG A 40 22.346 22.468 -2.974 1.00 71.53 N ATOM 585 NH2 ARG A 40 23.990 21.210 -1.967 1.00 14.54 N ATOM 0 H ARG A 40 19.673 21.407 -7.149 1.00 15.10 H new ATOM 0 HA ARG A 40 21.422 23.777 -6.890 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.059 21.015 -7.972 1.00 5.24 H new ATOM 0 HB3 ARG A 40 23.002 22.430 -8.395 1.00 5.24 H new ATOM 0 HG2 ARG A 40 24.183 21.368 -6.633 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.432 22.781 -5.916 1.00 52.34 H new ATOM 0 HD2 ARG A 40 21.581 21.360 -5.051 1.00 31.33 H new ATOM 0 HD3 ARG A 40 22.326 19.948 -5.772 1.00 31.33 H new ATOM 0 HE ARG A 40 24.060 20.002 -4.139 1.00 23.32 H new ATOM 0 HH11 ARG A 40 21.762 22.672 -3.785 1.00 71.53 H new ATOM 0 HH12 ARG A 40 22.254 23.027 -2.126 1.00 71.53 H new ATOM 0 HH21 ARG A 40 24.668 20.449 -2.003 1.00 14.54 H new ATOM 0 HH22 ARG A 40 23.897 21.770 -1.120 1.00 14.54 H new ATOM 599 N VAL A 41 20.442 24.543 -9.068 1.00 40.24 N ATOM 600 CA VAL A 41 19.987 24.995 -10.373 1.00 71.24 C ATOM 601 C VAL A 41 21.191 25.263 -11.265 1.00 31.12 C ATOM 602 O VAL A 41 21.923 26.231 -11.065 1.00 65.41 O ATOM 603 CB VAL A 41 19.107 26.262 -10.278 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.733 26.767 -11.665 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.854 25.980 -9.461 1.00 14.32 C ATOM 0 H VAL A 41 20.645 25.290 -8.404 1.00 40.24 H new ATOM 0 HA VAL A 41 19.371 24.205 -10.803 1.00 71.24 H new ATOM 0 HB VAL A 41 19.683 27.039 -9.775 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.114 27.659 -11.573 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.639 27.010 -12.220 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.178 25.994 -12.196 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.246 26.883 -9.404 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.280 25.185 -9.938 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.138 25.670 -8.455 1.00 14.32 H new ATOM 615 N VAL A 42 21.406 24.381 -12.227 1.00 40.32 N ATOM 616 CA VAL A 42 22.574 24.468 -13.092 1.00 63.24 C ATOM 617 C VAL A 42 22.319 25.420 -14.257 1.00 50.15 C ATOM 618 O VAL A 42 23.236 26.064 -14.765 1.00 15.22 O ATOM 619 CB VAL A 42 22.977 23.077 -13.635 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.257 23.159 -14.458 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.141 22.085 -12.490 1.00 52.31 C ATOM 0 H VAL A 42 20.788 23.596 -12.430 1.00 40.32 H new ATOM 0 HA VAL A 42 23.395 24.856 -12.489 1.00 63.24 H new ATOM 0 HB VAL A 42 22.179 22.726 -14.289 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.517 22.167 -14.827 1.00 23.52 H new ATOM 0 HG12 VAL A 42 24.104 23.832 -15.302 1.00 23.52 H new ATOM 0 HG13 VAL A 42 25.067 23.537 -13.834 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.425 21.111 -12.890 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.917 22.438 -11.811 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.199 21.995 -11.949 1.00 52.31 H new ATOM 631 N HIS A 43 21.065 25.526 -14.664 1.00 32.14 N ATOM 632 CA HIS A 43 20.707 26.343 -15.810 1.00 42.41 C ATOM 633 C HIS A 43 19.318 26.940 -15.619 1.00 1.25 C ATOM 634 O HIS A 43 18.435 26.297 -15.049 1.00 24.14 O ATOM 635 CB HIS A 43 20.761 25.492 -17.082 1.00 4.00 C ATOM 636 CG HIS A 43 20.562 26.257 -18.348 1.00 10.14 C ATOM 637 ND1 HIS A 43 21.418 27.019 -19.070 1.00 72.12 N flip ATOM 638 CD2 HIS A 43 19.370 26.268 -19.036 1.00 61.44 C flip ATOM 639 CE1 HIS A 43 20.732 27.464 -20.168 1.00 25.41 C flip ATOM 640 NE2 HIS A 43 19.501 26.996 -20.124 1.00 3.32 N flip ATOM 0 H HIS A 43 20.278 25.056 -14.217 1.00 32.14 H new ATOM 0 HA HIS A 43 21.418 27.164 -15.905 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.726 24.987 -17.125 1.00 4.00 H new ATOM 0 HB3 HIS A 43 19.998 24.716 -17.017 1.00 4.00 H new ATOM 0 HD1 HIS A 43 22.390 27.223 -18.839 1.00 72.12 H new ATOM 0 HD2 HIS A 43 18.468 25.759 -18.730 1.00 61.44 H new ATOM 0 HE1 HIS A 43 21.135 28.097 -20.945 1.00 25.41 H new ATOM 649 N GLY A 44 19.136 28.166 -16.094 1.00 64.42 N ATOM 650 CA GLY A 44 17.869 28.852 -15.930 1.00 40.31 C ATOM 651 C GLY A 44 16.868 28.502 -17.010 1.00 11.43 C ATOM 652 O GLY A 44 16.991 27.469 -17.672 1.00 14.32 O ATOM 0 H GLY A 44 19.848 28.700 -16.593 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.449 28.601 -14.956 1.00 40.31 H new ATOM 0 HA3 GLY A 44 18.041 29.928 -15.935 1.00 40.31 H new ATOM 656 N GLU A 45 15.886 29.375 -17.198 1.00 41.53 N ATOM 657 CA GLU A 45 14.818 29.117 -18.149 1.00 24.13 C ATOM 658 C GLU A 45 15.250 29.440 -19.580 1.00 75.21 C ATOM 659 O GLU A 45 15.277 30.589 -20.013 1.00 73.32 O ATOM 660 CB GLU A 45 13.523 29.856 -17.748 1.00 41.13 C ATOM 661 CG GLU A 45 13.687 31.336 -17.405 1.00 22.15 C ATOM 662 CD GLU A 45 13.358 32.262 -18.563 1.00 40.03 C ATOM 663 OE1 GLU A 45 12.186 32.277 -19.004 1.00 54.25 O ATOM 664 OE2 GLU A 45 14.271 32.975 -19.036 1.00 61.15 O ATOM 0 H GLU A 45 15.809 30.265 -16.705 1.00 41.53 H new ATOM 0 HA GLU A 45 14.598 28.050 -18.122 1.00 24.13 H new ATOM 0 HB2 GLU A 45 12.808 29.768 -18.566 1.00 41.13 H new ATOM 0 HB3 GLU A 45 13.088 29.348 -16.887 1.00 41.13 H new ATOM 0 HG2 GLU A 45 13.043 31.579 -16.560 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.713 31.516 -17.085 1.00 22.15 H new ATOM 671 N ALA A 46 15.636 28.400 -20.287 1.00 42.34 N ATOM 672 CA ALA A 46 15.952 28.483 -21.706 1.00 4.43 C ATOM 673 C ALA A 46 15.542 27.180 -22.359 1.00 3.13 C ATOM 674 O ALA A 46 15.307 26.211 -21.642 1.00 72.05 O ATOM 675 CB ALA A 46 17.428 28.771 -21.929 1.00 74.23 C ATOM 0 H ALA A 46 15.742 27.464 -19.895 1.00 42.34 H new ATOM 0 HA ALA A 46 15.403 29.310 -22.156 1.00 4.43 H new ATOM 0 HB1 ALA A 46 17.630 28.827 -22.999 1.00 74.23 H new ATOM 0 HB2 ALA A 46 17.688 29.720 -21.461 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.025 27.973 -21.488 1.00 74.23 H new ATOM 681 N SER A 47 15.486 27.163 -23.696 1.00 52.43 N ATOM 682 CA SER A 47 14.885 26.064 -24.466 1.00 21.43 C ATOM 683 C SER A 47 15.023 24.699 -23.783 1.00 15.04 C ATOM 684 O SER A 47 16.124 24.264 -23.424 1.00 74.34 O ATOM 685 CB SER A 47 15.515 26.022 -25.855 1.00 75.44 C ATOM 686 OG SER A 47 15.424 27.290 -26.482 1.00 33.40 O ATOM 0 H SER A 47 15.857 27.914 -24.278 1.00 52.43 H new ATOM 0 HA SER A 47 13.816 26.264 -24.535 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.560 25.723 -25.777 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.013 25.271 -26.466 1.00 75.44 H new ATOM 0 HG SER A 47 15.834 27.246 -27.371 1.00 33.40 H new ATOM 692 N ARG A 48 13.889 24.023 -23.649 1.00 24.40 N ATOM 693 CA ARG A 48 13.794 22.775 -22.900 1.00 63.42 C ATOM 694 C ARG A 48 14.661 21.697 -23.547 1.00 12.32 C ATOM 695 O ARG A 48 15.321 20.921 -22.855 1.00 12.12 O ATOM 696 CB ARG A 48 12.317 22.349 -22.833 1.00 31.24 C ATOM 697 CG ARG A 48 11.998 21.238 -21.839 1.00 63.13 C ATOM 698 CD ARG A 48 12.296 19.856 -22.399 1.00 15.30 C ATOM 699 NE ARG A 48 11.623 19.615 -23.678 1.00 30.40 N ATOM 700 CZ ARG A 48 11.247 18.406 -24.102 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.312 17.359 -23.287 1.00 2.12 N ATOM 702 NH2 ARG A 48 10.757 18.253 -25.327 1.00 42.11 N ATOM 0 H ARG A 48 13.005 24.326 -24.058 1.00 24.40 H new ATOM 0 HA ARG A 48 14.165 22.919 -21.885 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.716 23.223 -22.580 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.005 22.025 -23.826 1.00 31.24 H new ATOM 0 HG2 ARG A 48 12.578 21.391 -20.929 1.00 63.13 H new ATOM 0 HG3 ARG A 48 10.946 21.295 -21.560 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.372 19.745 -22.531 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.983 19.100 -21.679 1.00 15.30 H new ATOM 0 HE ARG A 48 11.431 20.417 -24.279 1.00 30.40 H new ATOM 0 HH11 ARG A 48 11.650 17.476 -22.332 1.00 2.12 H new ATOM 0 HH12 ARG A 48 11.023 16.438 -23.616 1.00 2.12 H new ATOM 0 HH21 ARG A 48 10.668 19.060 -25.945 1.00 42.11 H new ATOM 0 HH22 ARG A 48 10.470 17.329 -25.650 1.00 42.11 H new ATOM 716 N ALA A 49 14.674 21.671 -24.874 1.00 71.21 N ATOM 717 CA ALA A 49 15.475 20.702 -25.615 1.00 23.33 C ATOM 718 C ALA A 49 16.970 20.946 -25.406 1.00 12.42 C ATOM 719 O ALA A 49 17.752 20.003 -25.287 1.00 4.23 O ATOM 720 CB ALA A 49 15.129 20.754 -27.095 1.00 24.31 C ATOM 0 H ALA A 49 14.138 22.311 -25.461 1.00 71.21 H new ATOM 0 HA ALA A 49 15.242 19.708 -25.234 1.00 23.33 H new ATOM 0 HB1 ALA A 49 15.734 20.026 -27.636 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.073 20.520 -27.230 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.332 21.753 -27.481 1.00 24.31 H new ATOM 726 N ALA A 50 17.356 22.216 -25.343 1.00 1.42 N ATOM 727 CA ALA A 50 18.749 22.581 -25.114 1.00 72.11 C ATOM 728 C ALA A 50 19.173 22.166 -23.712 1.00 72.52 C ATOM 729 O ALA A 50 20.287 21.681 -23.498 1.00 11.34 O ATOM 730 CB ALA A 50 18.948 24.077 -25.317 1.00 20.13 C ATOM 0 H ALA A 50 16.724 23.010 -25.447 1.00 1.42 H new ATOM 0 HA ALA A 50 19.374 22.055 -25.836 1.00 72.11 H new ATOM 0 HB1 ALA A 50 19.993 24.332 -25.142 1.00 20.13 H new ATOM 0 HB2 ALA A 50 18.675 24.345 -26.338 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.318 24.626 -24.617 1.00 20.13 H new ATOM 736 N CYS A 51 18.266 22.346 -22.761 1.00 34.11 N ATOM 737 CA CYS A 51 18.498 21.901 -21.398 1.00 53.12 C ATOM 738 C CYS A 51 18.657 20.383 -21.355 1.00 24.13 C ATOM 739 O CYS A 51 19.536 19.869 -20.667 1.00 22.31 O ATOM 740 CB CYS A 51 17.353 22.352 -20.493 1.00 2.53 C ATOM 741 SG CYS A 51 17.200 24.149 -20.345 1.00 11.35 S ATOM 0 H CYS A 51 17.364 22.797 -22.911 1.00 34.11 H new ATOM 0 HA CYS A 51 19.421 22.351 -21.034 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.417 21.948 -20.879 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.498 21.927 -19.500 1.00 2.53 H new ATOM 0 HG CYS A 51 16.353 24.587 -21.229 1.00 11.35 H new ATOM 747 N LEU A 52 17.810 19.672 -22.105 1.00 14.24 N ATOM 748 CA LEU A 52 17.928 18.218 -22.233 1.00 14.11 C ATOM 749 C LEU A 52 19.316 17.829 -22.719 1.00 14.41 C ATOM 750 O LEU A 52 19.952 16.942 -22.155 1.00 13.15 O ATOM 751 CB LEU A 52 16.886 17.663 -23.204 1.00 54.05 C ATOM 752 CG LEU A 52 15.434 17.776 -22.757 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.524 17.182 -23.816 1.00 71.20 C ATOM 754 CD2 LEU A 52 15.228 17.076 -21.424 1.00 63.03 C ATOM 0 H LEU A 52 17.037 20.079 -22.631 1.00 14.24 H new ATOM 0 HA LEU A 52 17.757 17.792 -21.245 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.994 18.180 -24.157 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.110 16.612 -23.385 1.00 54.05 H new ATOM 0 HG LEU A 52 15.186 18.830 -22.627 1.00 21.41 H new ATOM 0 HD11 LEU A 52 13.486 17.265 -23.492 1.00 71.20 H new ATOM 0 HD12 LEU A 52 14.656 17.722 -24.754 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.775 16.132 -23.964 1.00 71.20 H new ATOM 0 HD21 LEU A 52 14.185 17.168 -21.122 1.00 63.03 H new ATOM 0 HD22 LEU A 52 15.485 16.021 -21.523 1.00 63.03 H new ATOM 0 HD23 LEU A 52 15.866 17.536 -20.669 1.00 63.03 H new ATOM 766 N ASP A 53 19.780 18.501 -23.765 1.00 61.53 N ATOM 767 CA ASP A 53 21.107 18.245 -24.312 1.00 54.43 C ATOM 768 C ASP A 53 22.164 18.394 -23.223 1.00 63.52 C ATOM 769 O ASP A 53 22.963 17.481 -22.978 1.00 62.44 O ATOM 770 CB ASP A 53 21.397 19.211 -25.464 1.00 40.30 C ATOM 771 CG ASP A 53 22.774 19.010 -26.064 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.907 18.169 -26.977 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.728 19.690 -25.629 1.00 63.05 O ATOM 0 H ASP A 53 19.257 19.228 -24.252 1.00 61.53 H new ATOM 0 HA ASP A 53 21.138 17.224 -24.692 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.644 19.080 -26.241 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.308 20.236 -25.104 1.00 40.30 H new ATOM 778 N TYR A 54 22.121 19.534 -22.546 1.00 62.01 N ATOM 779 CA TYR A 54 23.081 19.852 -21.499 1.00 33.33 C ATOM 780 C TYR A 54 23.064 18.801 -20.388 1.00 54.33 C ATOM 781 O TYR A 54 24.108 18.272 -20.016 1.00 52.04 O ATOM 782 CB TYR A 54 22.777 21.236 -20.921 1.00 21.41 C ATOM 783 CG TYR A 54 23.920 21.844 -20.137 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.019 22.386 -20.794 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.895 21.894 -18.749 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.062 22.959 -20.089 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.936 22.463 -18.038 1.00 32.53 C ATOM 788 CZ TYR A 54 26.016 22.994 -18.713 1.00 2.30 C ATOM 789 OH TYR A 54 27.055 23.565 -18.010 1.00 25.04 O ATOM 0 H TYR A 54 21.423 20.260 -22.706 1.00 62.01 H new ATOM 0 HA TYR A 54 24.078 19.853 -21.940 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.512 21.908 -21.737 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.904 21.163 -20.272 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.059 22.359 -21.873 1.00 31.52 H new ATOM 0 HD2 TYR A 54 23.050 21.482 -18.217 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.908 23.377 -20.615 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.904 22.492 -16.959 1.00 32.53 H new ATOM 0 HH TYR A 54 26.869 23.511 -17.049 1.00 25.04 H new ATOM 799 N VAL A 55 21.877 18.475 -19.879 1.00 13.21 N ATOM 800 CA VAL A 55 21.760 17.560 -18.742 1.00 73.54 C ATOM 801 C VAL A 55 22.185 16.138 -19.107 1.00 63.52 C ATOM 802 O VAL A 55 22.790 15.438 -18.297 1.00 1.14 O ATOM 803 CB VAL A 55 20.326 17.533 -18.154 1.00 74.32 C ATOM 804 CG1 VAL A 55 19.892 18.923 -17.738 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.322 16.939 -19.131 1.00 3.21 C ATOM 0 H VAL A 55 20.987 18.827 -20.232 1.00 13.21 H new ATOM 0 HA VAL A 55 22.438 17.946 -17.981 1.00 73.54 H new ATOM 0 HB VAL A 55 20.351 16.891 -17.274 1.00 74.32 H new ATOM 0 HG11 VAL A 55 18.883 18.882 -17.328 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.576 19.306 -16.981 1.00 11.35 H new ATOM 0 HG13 VAL A 55 19.904 19.583 -18.605 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.330 16.939 -18.679 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.305 17.536 -20.043 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.611 15.916 -19.372 1.00 3.21 H new ATOM 815 N GLU A 56 21.874 15.721 -20.323 1.00 10.40 N ATOM 816 CA GLU A 56 22.196 14.375 -20.781 1.00 61.52 C ATOM 817 C GLU A 56 23.692 14.215 -21.020 1.00 34.54 C ATOM 818 O GLU A 56 24.274 13.180 -20.702 1.00 73.34 O ATOM 819 CB GLU A 56 21.411 14.059 -22.049 1.00 74.35 C ATOM 820 CG GLU A 56 19.923 13.902 -21.799 1.00 71.41 C ATOM 821 CD GLU A 56 19.568 12.543 -21.237 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.646 12.359 -20.005 1.00 13.14 O ATOM 823 OE2 GLU A 56 19.203 11.649 -22.029 1.00 12.33 O ATOM 0 H GLU A 56 21.396 16.297 -21.016 1.00 10.40 H new ATOM 0 HA GLU A 56 21.911 13.669 -20.001 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.570 14.855 -22.776 1.00 74.35 H new ATOM 0 HB3 GLU A 56 21.799 13.141 -22.491 1.00 74.35 H new ATOM 0 HG2 GLU A 56 19.591 14.676 -21.106 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.383 14.057 -22.733 1.00 71.41 H new ATOM 830 N LYS A 57 24.312 15.246 -21.576 1.00 70.11 N ATOM 831 CA LYS A 57 25.750 15.220 -21.826 1.00 60.22 C ATOM 832 C LYS A 57 26.543 15.484 -20.546 1.00 10.13 C ATOM 833 O LYS A 57 27.745 15.227 -20.484 1.00 34.22 O ATOM 834 CB LYS A 57 26.105 16.235 -22.909 1.00 64.25 C ATOM 835 CG LYS A 57 25.704 15.774 -24.303 1.00 75.40 C ATOM 836 CD LYS A 57 25.398 16.941 -25.225 1.00 11.15 C ATOM 837 CE LYS A 57 26.573 17.895 -25.361 1.00 5.52 C ATOM 838 NZ LYS A 57 26.224 19.063 -26.210 1.00 33.13 N ATOM 0 H LYS A 57 23.847 16.108 -21.862 1.00 70.11 H new ATOM 0 HA LYS A 57 26.022 14.224 -22.174 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.612 17.182 -22.689 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.179 16.422 -22.888 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.508 15.175 -24.731 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.828 15.129 -24.233 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.126 16.561 -26.210 1.00 11.15 H new ATOM 0 HD3 LYS A 57 24.534 17.485 -24.844 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.881 18.239 -24.374 1.00 5.52 H new ATOM 0 HE3 LYS A 57 27.423 17.369 -25.795 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 26.987 19.768 -26.161 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 26.102 18.752 -27.195 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 25.338 19.488 -25.869 1.00 33.13 H new