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 Single : A 21 ASN : amide:sc= 0.31 K(o=0.31,f=-6.5!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 26 HIS : no HD1:sc= -0.514 X(o=-0.51,f=-0.52) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -0.809 F(o=-2.6!,f=-0.81) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 51 CYS SG : rot 95:sc= 0.644 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -171:sc= -0.847! (180deg=-1.12!) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.660 28.041 -17.187 1.00 10.03 N ATOM 187 CA ALA A 15 9.090 28.042 -17.442 1.00 40.42 C ATOM 188 C ALA A 15 9.752 26.892 -16.697 1.00 10.11 C ATOM 189 O ALA A 15 9.290 26.494 -15.630 1.00 53.33 O ATOM 190 CB ALA A 15 9.705 29.371 -17.029 1.00 42.14 C ATOM 0 HA ALA A 15 9.256 27.908 -18.511 1.00 40.42 H new ATOM 0 HB1 ALA A 15 10.777 29.353 -17.227 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.244 30.178 -17.598 1.00 42.14 H new ATOM 0 HB3 ALA A 15 9.536 29.535 -15.965 1.00 42.14 H new ATOM 196 N PHE A 16 10.828 26.370 -17.253 1.00 2.14 N ATOM 197 CA PHE A 16 11.515 25.223 -16.674 1.00 60.34 C ATOM 198 C PHE A 16 12.954 25.578 -16.313 1.00 23.33 C ATOM 199 O PHE A 16 13.593 26.378 -16.994 1.00 2.33 O ATOM 200 CB PHE A 16 11.489 24.050 -17.660 1.00 41.43 C ATOM 201 CG PHE A 16 11.550 24.488 -19.096 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.721 24.998 -19.627 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.427 24.412 -19.906 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.773 25.418 -20.936 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.476 24.829 -21.220 1.00 23.23 C ATOM 206 CZ PHE A 16 11.650 25.338 -21.736 1.00 4.31 C ATOM 0 H PHE A 16 11.251 26.723 -18.112 1.00 2.14 H new ATOM 0 HA PHE A 16 10.998 24.933 -15.759 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.330 23.389 -17.452 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.580 23.469 -17.501 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.603 25.067 -19.008 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.504 24.022 -19.504 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.694 25.811 -21.339 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.597 24.757 -21.844 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.691 25.673 -22.762 1.00 4.31 H new ATOM 216 N PHE A 17 13.446 24.993 -15.235 1.00 3.34 N ATOM 217 CA PHE A 17 14.819 25.208 -14.795 1.00 51.42 C ATOM 218 C PHE A 17 15.580 23.891 -14.777 1.00 72.30 C ATOM 219 O PHE A 17 14.980 22.818 -14.682 1.00 3.33 O ATOM 220 CB PHE A 17 14.847 25.819 -13.388 1.00 31.34 C ATOM 221 CG PHE A 17 14.821 27.321 -13.342 1.00 30.40 C ATOM 222 CD1 PHE A 17 13.906 28.049 -14.084 1.00 64.43 C ATOM 223 CD2 PHE A 17 15.720 28.005 -12.541 1.00 72.20 C ATOM 224 CE1 PHE A 17 13.891 29.429 -14.028 1.00 12.45 C ATOM 225 CE2 PHE A 17 15.708 29.384 -12.481 1.00 73.11 C ATOM 226 CZ PHE A 17 14.793 30.099 -13.226 1.00 52.41 C ATOM 0 H PHE A 17 12.911 24.359 -14.641 1.00 3.34 H new ATOM 0 HA PHE A 17 15.292 25.896 -15.496 1.00 51.42 H new ATOM 0 HB2 PHE A 17 13.993 25.439 -12.827 1.00 31.34 H new ATOM 0 HB3 PHE A 17 15.744 25.471 -12.876 1.00 31.34 H new ATOM 0 HD1 PHE A 17 13.197 27.532 -14.713 1.00 64.43 H new ATOM 0 HD2 PHE A 17 16.440 27.452 -11.956 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.173 29.985 -14.612 1.00 12.45 H new ATOM 0 HE2 PHE A 17 16.415 29.903 -11.851 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.782 31.178 -13.182 1.00 52.41 H new ATOM 236 N VAL A 18 16.897 23.971 -14.862 1.00 4.01 N ATOM 237 CA VAL A 18 17.736 22.791 -14.734 1.00 72.22 C ATOM 238 C VAL A 18 18.092 22.582 -13.269 1.00 33.02 C ATOM 239 O VAL A 18 18.954 23.279 -12.718 1.00 72.11 O ATOM 240 CB VAL A 18 19.025 22.902 -15.571 1.00 32.12 C ATOM 241 CG1 VAL A 18 19.896 21.664 -15.400 1.00 55.43 C ATOM 242 CG2 VAL A 18 18.696 23.126 -17.038 1.00 12.33 C ATOM 0 H VAL A 18 17.408 24.840 -15.019 1.00 4.01 H new ATOM 0 HA VAL A 18 17.173 21.938 -15.112 1.00 72.22 H new ATOM 0 HB VAL A 18 19.587 23.763 -15.209 1.00 32.12 H new ATOM 0 HG11 VAL A 18 20.799 21.769 -16.001 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.170 21.554 -14.351 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.343 20.783 -15.725 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.620 23.202 -17.611 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.106 22.289 -17.410 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.126 24.049 -17.146 1.00 12.33 H new ATOM 252 N LEU A 19 17.410 21.640 -12.640 1.00 51.11 N ATOM 253 CA LEU A 19 17.546 21.424 -11.215 1.00 23.23 C ATOM 254 C LEU A 19 18.266 20.108 -10.938 1.00 33.24 C ATOM 255 O LEU A 19 18.039 19.105 -11.618 1.00 54.22 O ATOM 256 CB LEU A 19 16.160 21.413 -10.558 1.00 53.14 C ATOM 257 CG LEU A 19 16.142 21.753 -9.071 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.549 23.202 -8.858 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.767 21.489 -8.482 1.00 25.42 C ATOM 0 H LEU A 19 16.753 21.010 -13.100 1.00 51.11 H new ATOM 0 HA LEU A 19 18.138 22.236 -10.793 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.521 22.122 -11.084 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.719 20.425 -10.694 1.00 53.14 H new ATOM 0 HG LEU A 19 16.861 21.114 -8.558 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.532 23.432 -7.793 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.555 23.358 -9.247 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.852 23.856 -9.381 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.772 21.737 -7.421 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.027 22.104 -8.995 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.513 20.436 -8.607 1.00 25.42 H new ATOM 271 N VAL A 20 19.155 20.132 -9.964 1.00 54.31 N ATOM 272 CA VAL A 20 19.821 18.924 -9.504 1.00 1.04 C ATOM 273 C VAL A 20 19.299 18.547 -8.125 1.00 52.45 C ATOM 274 O VAL A 20 19.058 19.417 -7.285 1.00 22.12 O ATOM 275 CB VAL A 20 21.356 19.097 -9.453 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.040 17.868 -8.871 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.900 19.383 -10.839 1.00 44.44 C ATOM 0 H VAL A 20 19.436 20.980 -9.472 1.00 54.31 H new ATOM 0 HA VAL A 20 19.601 18.129 -10.216 1.00 1.04 H new ATOM 0 HB VAL A 20 21.570 19.943 -8.799 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.118 18.027 -8.851 1.00 65.21 H new ATOM 0 HG12 VAL A 20 21.680 17.697 -7.857 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.813 16.999 -9.488 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.982 19.503 -10.788 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.658 18.553 -11.503 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.452 20.299 -11.224 1.00 44.44 H new ATOM 287 N ASN A 21 19.114 17.256 -7.906 1.00 13.51 N ATOM 288 CA ASN A 21 18.578 16.759 -6.646 1.00 61.42 C ATOM 289 C ASN A 21 19.697 16.161 -5.796 1.00 15.32 C ATOM 290 O ASN A 21 20.756 15.808 -6.317 1.00 60.15 O ATOM 291 CB ASN A 21 17.483 15.712 -6.913 1.00 40.23 C ATOM 292 CG ASN A 21 16.929 15.089 -5.641 1.00 14.14 C ATOM 293 OD1 ASN A 21 17.424 14.065 -5.174 1.00 1.33 O ATOM 294 ND2 ASN A 21 15.905 15.704 -5.067 1.00 30.15 N ATOM 0 H ASN A 21 19.328 16.528 -8.588 1.00 13.51 H new ATOM 0 HA ASN A 21 18.136 17.591 -6.098 1.00 61.42 H new ATOM 0 HB2 ASN A 21 16.668 16.180 -7.466 1.00 40.23 H new ATOM 0 HB3 ASN A 21 17.889 14.925 -7.549 1.00 40.23 H new ATOM 0 HD21 ASN A 21 15.501 15.329 -4.208 1.00 30.15 H new ATOM 0 HD22 ASN A 21 15.521 16.552 -5.484 1.00 30.15 H new ATOM 301 N ASP A 22 19.452 16.057 -4.492 1.00 31.34 N ATOM 302 CA ASP A 22 20.409 15.481 -3.550 1.00 71.21 C ATOM 303 C ASP A 22 20.944 14.129 -4.025 1.00 5.13 C ATOM 304 O ASP A 22 22.151 13.892 -3.990 1.00 75.41 O ATOM 305 CB ASP A 22 19.748 15.327 -2.176 1.00 63.32 C ATOM 306 CG ASP A 22 20.551 14.465 -1.219 1.00 13.22 C ATOM 307 OD1 ASP A 22 21.674 14.862 -0.839 1.00 22.11 O ATOM 308 OD2 ASP A 22 20.060 13.379 -0.841 1.00 4.44 O ATOM 0 H ASP A 22 18.584 16.370 -4.058 1.00 31.34 H new ATOM 0 HA ASP A 22 21.258 16.161 -3.482 1.00 71.21 H new ATOM 0 HB2 ASP A 22 19.607 16.314 -1.735 1.00 63.32 H new ATOM 0 HB3 ASP A 22 18.757 14.891 -2.304 1.00 63.32 H new ATOM 313 N GLU A 23 20.059 13.254 -4.491 1.00 75.54 N ATOM 314 CA GLU A 23 20.475 11.910 -4.884 1.00 32.45 C ATOM 315 C GLU A 23 20.317 11.661 -6.383 1.00 53.52 C ATOM 316 O GLU A 23 20.750 10.625 -6.888 1.00 4.33 O ATOM 317 CB GLU A 23 19.689 10.860 -4.102 1.00 55.34 C ATOM 318 CG GLU A 23 18.187 10.943 -4.316 1.00 3.05 C ATOM 319 CD GLU A 23 17.437 9.841 -3.604 1.00 72.14 C ATOM 320 OE1 GLU A 23 17.119 10.013 -2.409 1.00 42.25 O ATOM 321 OE2 GLU A 23 17.164 8.794 -4.235 1.00 41.22 O ATOM 0 H GLU A 23 19.064 13.445 -4.605 1.00 75.54 H new ATOM 0 HA GLU A 23 21.536 11.828 -4.649 1.00 32.45 H new ATOM 0 HB2 GLU A 23 20.035 9.868 -4.392 1.00 55.34 H new ATOM 0 HB3 GLU A 23 19.903 10.974 -3.039 1.00 55.34 H new ATOM 0 HG2 GLU A 23 17.826 11.909 -3.964 1.00 3.05 H new ATOM 0 HG3 GLU A 23 17.972 10.893 -5.383 1.00 3.05 H new ATOM 328 N ASP A 24 19.708 12.595 -7.103 1.00 13.53 N ATOM 329 CA ASP A 24 19.466 12.384 -8.528 1.00 20.35 C ATOM 330 C ASP A 24 20.330 13.315 -9.368 1.00 53.33 C ATOM 331 O ASP A 24 20.689 14.407 -8.928 1.00 63.23 O ATOM 332 CB ASP A 24 17.988 12.570 -8.874 1.00 43.45 C ATOM 333 CG ASP A 24 17.641 11.966 -10.224 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.561 10.719 -10.315 1.00 52.14 O ATOM 335 OD2 ASP A 24 17.474 12.722 -11.201 1.00 61.12 O ATOM 0 H ASP A 24 19.378 13.488 -6.736 1.00 13.53 H new ATOM 0 HA ASP A 24 19.740 11.355 -8.760 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.374 12.108 -8.101 1.00 43.45 H new ATOM 0 HB3 ASP A 24 17.748 13.633 -8.880 1.00 43.45 H new ATOM 340 N GLN A 25 20.651 12.877 -10.576 1.00 74.12 N ATOM 341 CA GLN A 25 21.615 13.569 -11.418 1.00 5.14 C ATOM 342 C GLN A 25 21.057 14.872 -11.980 1.00 61.33 C ATOM 343 O GLN A 25 21.682 15.924 -11.862 1.00 2.43 O ATOM 344 CB GLN A 25 22.042 12.662 -12.569 1.00 50.45 C ATOM 345 CG GLN A 25 22.597 11.326 -12.111 1.00 62.10 C ATOM 346 CD GLN A 25 22.942 10.410 -13.268 1.00 4.10 C ATOM 347 OE1 GLN A 25 23.302 10.871 -14.352 1.00 73.34 O ATOM 348 NE2 GLN A 25 22.833 9.112 -13.046 1.00 42.45 N ATOM 0 H GLN A 25 20.254 12.038 -10.998 1.00 74.12 H new ATOM 0 HA GLN A 25 22.474 13.816 -10.794 1.00 5.14 H new ATOM 0 HB2 GLN A 25 21.186 12.487 -13.220 1.00 50.45 H new ATOM 0 HB3 GLN A 25 22.797 13.175 -13.165 1.00 50.45 H new ATOM 0 HG2 GLN A 25 23.489 11.495 -11.508 1.00 62.10 H new ATOM 0 HG3 GLN A 25 21.866 10.834 -11.469 1.00 62.10 H new ATOM 0 HE21 GLN A 25 22.531 8.775 -12.132 1.00 42.45 H new ATOM 0 HE22 GLN A 25 23.051 8.448 -13.789 1.00 42.45 H new ATOM 357 N HIS A 26 19.889 14.801 -12.605 1.00 20.14 N ATOM 358 CA HIS A 26 19.331 15.957 -13.295 1.00 44.33 C ATOM 359 C HIS A 26 17.820 15.848 -13.450 1.00 25.54 C ATOM 360 O HIS A 26 17.290 14.780 -13.743 1.00 2.13 O ATOM 361 CB HIS A 26 19.989 16.113 -14.677 1.00 1.43 C ATOM 362 CG HIS A 26 19.883 14.896 -15.559 1.00 15.33 C ATOM 363 ND1 HIS A 26 20.877 13.942 -15.651 1.00 25.13 N ATOM 364 CD2 HIS A 26 18.904 14.492 -16.408 1.00 31.34 C ATOM 365 CE1 HIS A 26 20.514 13.012 -16.516 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.325 13.321 -16.989 1.00 71.22 N ATOM 0 H HIS A 26 19.312 13.961 -12.649 1.00 20.14 H new ATOM 0 HA HIS A 26 19.541 16.838 -12.688 1.00 44.33 H new ATOM 0 HB2 HIS A 26 19.532 16.959 -15.190 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.043 16.356 -14.539 1.00 1.43 H new ATOM 0 HD2 HIS A 26 17.968 14.998 -16.592 1.00 31.34 H new ATOM 0 HE1 HIS A 26 21.095 12.144 -16.789 1.00 13.51 H new ATOM 0 HE2 HIS A 26 18.801 12.779 -17.676 1.00 71.22 H new ATOM 375 N SER A 27 17.133 16.959 -13.247 1.00 70.05 N ATOM 376 CA SER A 27 15.697 17.023 -13.464 1.00 44.25 C ATOM 377 C SER A 27 15.297 18.412 -13.948 1.00 53.24 C ATOM 378 O SER A 27 15.730 19.421 -13.392 1.00 54.43 O ATOM 379 CB SER A 27 14.953 16.688 -12.169 1.00 40.02 C ATOM 380 OG SER A 27 15.317 15.407 -11.684 1.00 42.35 O ATOM 0 H SER A 27 17.549 17.835 -12.930 1.00 70.05 H new ATOM 0 HA SER A 27 15.428 16.293 -14.227 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.175 17.442 -11.414 1.00 40.02 H new ATOM 0 HB3 SER A 27 13.878 16.721 -12.346 1.00 40.02 H new ATOM 0 HG SER A 27 14.828 15.220 -10.856 1.00 42.35 H new ATOM 386 N LEU A 28 14.493 18.467 -15.002 1.00 62.10 N ATOM 387 CA LEU A 28 13.954 19.734 -15.469 1.00 50.32 C ATOM 388 C LEU A 28 12.734 20.094 -14.638 1.00 31.11 C ATOM 389 O LEU A 28 11.699 19.432 -14.712 1.00 61.20 O ATOM 390 CB LEU A 28 13.604 19.676 -16.964 1.00 53.12 C ATOM 391 CG LEU A 28 14.779 19.907 -17.931 1.00 43.24 C ATOM 392 CD1 LEU A 28 15.360 21.300 -17.738 1.00 11.32 C ATOM 393 CD2 LEU A 28 15.863 18.852 -17.744 1.00 22.11 C ATOM 0 H LEU A 28 14.202 17.654 -15.545 1.00 62.10 H new ATOM 0 HA LEU A 28 14.713 20.507 -15.348 1.00 50.32 H new ATOM 0 HB2 LEU A 28 13.166 18.701 -17.179 1.00 53.12 H new ATOM 0 HB3 LEU A 28 12.836 20.422 -17.168 1.00 53.12 H new ATOM 0 HG LEU A 28 14.397 19.822 -18.948 1.00 43.24 H new ATOM 0 HD11 LEU A 28 16.190 21.447 -18.429 1.00 11.32 H new ATOM 0 HD12 LEU A 28 14.589 22.046 -17.932 1.00 11.32 H new ATOM 0 HD13 LEU A 28 15.718 21.406 -16.714 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.679 19.042 -18.441 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.240 18.895 -16.722 1.00 22.11 H new ATOM 0 HD23 LEU A 28 15.445 17.863 -17.935 1.00 22.11 H new ATOM 405 N TRP A 29 12.869 21.132 -13.837 1.00 50.34 N ATOM 406 CA TRP A 29 11.854 21.482 -12.866 1.00 20.41 C ATOM 407 C TRP A 29 11.105 22.733 -13.303 1.00 32.24 C ATOM 408 O TRP A 29 11.691 23.808 -13.425 1.00 74.10 O ATOM 409 CB TRP A 29 12.509 21.692 -11.497 1.00 43.11 C ATOM 410 CG TRP A 29 11.540 21.955 -10.383 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.337 23.137 -9.731 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.650 21.008 -9.780 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.366 22.986 -8.771 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.932 21.689 -8.779 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.388 19.651 -9.994 1.00 12.00 C ATOM 416 CZ2 TRP A 29 8.971 21.058 -7.992 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.434 19.025 -9.210 1.00 73.52 C ATOM 418 CH2 TRP A 29 8.736 19.729 -8.220 1.00 70.13 C ATOM 0 H TRP A 29 13.679 21.752 -13.841 1.00 50.34 H new ATOM 0 HA TRP A 29 11.132 20.669 -12.793 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.098 20.809 -11.250 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.203 22.529 -11.564 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.863 24.057 -9.939 1.00 23.24 H new ATOM 0 HE1 TRP A 29 10.024 23.722 -8.153 1.00 60.32 H new ATOM 0 HE3 TRP A 29 10.920 19.102 -10.757 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.431 21.598 -7.229 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.224 17.977 -9.364 1.00 73.52 H new ATOM 0 HH2 TRP A 29 7.998 19.213 -7.625 1.00 70.13 H new ATOM 429 N PRO A 30 9.803 22.593 -13.567 1.00 72.53 N ATOM 430 CA PRO A 30 8.952 23.714 -13.950 1.00 63.44 C ATOM 431 C PRO A 30 8.712 24.674 -12.791 1.00 0.24 C ATOM 432 O PRO A 30 8.482 24.248 -11.659 1.00 73.54 O ATOM 433 CB PRO A 30 7.629 23.051 -14.362 1.00 4.34 C ATOM 434 CG PRO A 30 7.921 21.592 -14.467 1.00 3.34 C ATOM 435 CD PRO A 30 9.058 21.331 -13.526 1.00 51.14 C ATOM 0 HA PRO A 30 9.408 24.311 -14.740 1.00 63.44 H new ATOM 0 HB2 PRO A 30 6.850 23.242 -13.624 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.272 23.448 -15.312 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.047 20.999 -14.198 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.189 21.320 -15.488 1.00 3.34 H new ATOM 0 HD2 PRO A 30 8.707 21.100 -12.520 1.00 51.14 H new ATOM 0 HD3 PRO A 30 9.669 20.489 -13.852 1.00 51.14 H new ATOM 443 N VAL A 31 8.739 25.969 -13.086 1.00 5.34 N ATOM 444 CA VAL A 31 8.475 26.995 -12.078 1.00 31.12 C ATOM 445 C VAL A 31 6.995 27.008 -11.704 1.00 22.24 C ATOM 446 O VAL A 31 6.562 27.770 -10.842 1.00 72.24 O ATOM 447 CB VAL A 31 8.894 28.405 -12.557 1.00 4.33 C ATOM 448 CG1 VAL A 31 10.366 28.434 -12.941 1.00 70.22 C ATOM 449 CG2 VAL A 31 8.026 28.869 -13.718 1.00 74.32 C ATOM 0 H VAL A 31 8.941 26.336 -14.016 1.00 5.34 H new ATOM 0 HA VAL A 31 9.075 26.742 -11.204 1.00 31.12 H new ATOM 0 HB VAL A 31 8.745 29.096 -11.727 1.00 4.33 H new ATOM 0 HG11 VAL A 31 10.635 29.436 -13.274 1.00 70.22 H new ATOM 0 HG12 VAL A 31 10.973 28.164 -12.077 1.00 70.22 H new ATOM 0 HG13 VAL A 31 10.546 27.723 -13.747 1.00 70.22 H new ATOM 0 HG21 VAL A 31 8.343 29.863 -14.034 1.00 74.32 H new ATOM 0 HG22 VAL A 31 8.129 28.173 -14.550 1.00 74.32 H new ATOM 0 HG23 VAL A 31 6.983 28.904 -13.402 1.00 74.32 H new ATOM 459 N PHE A 32 6.228 26.154 -12.376 1.00 43.21 N ATOM 460 CA PHE A 32 4.817 25.971 -12.079 1.00 54.23 C ATOM 461 C PHE A 32 4.650 25.383 -10.676 1.00 21.23 C ATOM 462 O PHE A 32 3.625 25.581 -10.024 1.00 40.43 O ATOM 463 CB PHE A 32 4.185 25.051 -13.131 1.00 43.03 C ATOM 464 CG PHE A 32 2.717 24.795 -12.925 1.00 53.00 C ATOM 465 CD1 PHE A 32 1.783 25.788 -13.174 1.00 4.02 C ATOM 466 CD2 PHE A 32 2.274 23.558 -12.483 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.434 25.555 -12.983 1.00 34.13 C ATOM 468 CE2 PHE A 32 0.928 23.320 -12.292 1.00 63.22 C ATOM 469 CZ PHE A 32 0.006 24.319 -12.541 1.00 44.13 C ATOM 0 H PHE A 32 6.570 25.572 -13.140 1.00 43.21 H new ATOM 0 HA PHE A 32 4.311 26.936 -12.109 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.330 25.492 -14.117 1.00 43.03 H new ATOM 0 HB3 PHE A 32 4.713 24.097 -13.127 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.113 26.756 -13.522 1.00 4.02 H new ATOM 0 HD2 PHE A 32 2.989 22.773 -12.286 1.00 61.21 H new ATOM 0 HE1 PHE A 32 -0.284 26.338 -13.179 1.00 34.13 H new ATOM 0 HE2 PHE A 32 0.595 22.352 -11.948 1.00 63.22 H new ATOM 0 HZ PHE A 32 -1.047 24.133 -12.390 1.00 44.13 H new ATOM 479 N ALA A 33 5.673 24.674 -10.218 1.00 62.53 N ATOM 480 CA ALA A 33 5.666 24.091 -8.885 1.00 73.21 C ATOM 481 C ALA A 33 6.685 24.800 -7.998 1.00 14.11 C ATOM 482 O ALA A 33 7.623 25.422 -8.499 1.00 13.22 O ATOM 483 CB ALA A 33 5.954 22.597 -8.954 1.00 74.20 C ATOM 0 H ALA A 33 6.521 24.489 -10.753 1.00 62.53 H new ATOM 0 HA ALA A 33 4.676 24.224 -8.448 1.00 73.21 H new ATOM 0 HB1 ALA A 33 5.945 22.178 -7.948 1.00 74.20 H new ATOM 0 HB2 ALA A 33 5.191 22.107 -9.558 1.00 74.20 H new ATOM 0 HB3 ALA A 33 6.933 22.436 -9.405 1.00 74.20 H new ATOM 489 N ASP A 34 6.499 24.712 -6.688 1.00 73.54 N ATOM 490 CA ASP A 34 7.370 25.409 -5.746 1.00 12.01 C ATOM 491 C ASP A 34 8.714 24.706 -5.615 1.00 25.54 C ATOM 492 O ASP A 34 8.798 23.476 -5.666 1.00 43.40 O ATOM 493 CB ASP A 34 6.711 25.530 -4.365 1.00 72.34 C ATOM 494 CG ASP A 34 6.576 24.204 -3.633 1.00 35.13 C ATOM 495 OD1 ASP A 34 5.592 23.476 -3.891 1.00 44.20 O ATOM 496 OD2 ASP A 34 7.429 23.902 -2.766 1.00 51.51 O ATOM 0 H ASP A 34 5.755 24.167 -6.252 1.00 73.54 H new ATOM 0 HA ASP A 34 7.537 26.411 -6.142 1.00 12.01 H new ATOM 0 HB2 ASP A 34 7.296 26.215 -3.752 1.00 72.34 H new ATOM 0 HB3 ASP A 34 5.722 25.973 -4.482 1.00 72.34 H new ATOM 501 N ILE A 35 9.770 25.498 -5.464 1.00 23.41 N ATOM 502 CA ILE A 35 11.106 24.960 -5.260 1.00 54.34 C ATOM 503 C ILE A 35 11.294 24.605 -3.787 1.00 65.45 C ATOM 504 O ILE A 35 11.258 25.478 -2.919 1.00 14.24 O ATOM 505 CB ILE A 35 12.200 25.955 -5.702 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.989 26.355 -7.164 1.00 72.42 C ATOM 507 CG2 ILE A 35 13.582 25.346 -5.512 1.00 64.03 C ATOM 508 CD1 ILE A 35 13.036 27.314 -7.687 1.00 60.24 C ATOM 0 H ILE A 35 9.724 26.517 -5.479 1.00 23.41 H new ATOM 0 HA ILE A 35 11.205 24.066 -5.875 1.00 54.34 H new ATOM 0 HB ILE A 35 12.130 26.848 -5.081 1.00 10.14 H new ATOM 0 HG12 ILE A 35 11.990 25.457 -7.781 1.00 72.42 H new ATOM 0 HG13 ILE A 35 11.005 26.812 -7.268 1.00 72.42 H new ATOM 0 HG21 ILE A 35 14.341 26.061 -5.829 1.00 64.03 H new ATOM 0 HG22 ILE A 35 13.730 25.101 -4.460 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.665 24.439 -6.111 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.822 27.553 -8.729 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.020 28.229 -7.094 1.00 60.24 H new ATOM 0 HD13 ILE A 35 14.021 26.852 -7.615 1.00 60.24 H new ATOM 520 N PRO A 36 11.473 23.311 -3.492 1.00 20.01 N ATOM 521 CA PRO A 36 11.487 22.803 -2.120 1.00 12.02 C ATOM 522 C PRO A 36 12.852 22.937 -1.422 1.00 43.41 C ATOM 523 O PRO A 36 13.245 24.035 -1.031 1.00 52.44 O ATOM 524 CB PRO A 36 11.085 21.343 -2.326 1.00 34.45 C ATOM 525 CG PRO A 36 11.685 20.977 -3.644 1.00 42.11 C ATOM 526 CD PRO A 36 11.662 22.232 -4.481 1.00 44.21 C ATOM 0 HA PRO A 36 10.828 23.362 -1.456 1.00 12.02 H new ATOM 0 HB2 PRO A 36 11.466 20.709 -1.526 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.001 21.227 -2.336 1.00 34.45 H new ATOM 0 HG2 PRO A 36 12.704 20.611 -3.519 1.00 42.11 H new ATOM 0 HG3 PRO A 36 11.116 20.180 -4.122 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.590 22.358 -5.038 1.00 44.21 H new ATOM 0 HD3 PRO A 36 10.852 22.212 -5.211 1.00 44.21 H new ATOM 534 N ALA A 37 13.572 21.829 -1.269 1.00 32.34 N ATOM 535 CA ALA A 37 14.846 21.822 -0.561 1.00 62.32 C ATOM 536 C ALA A 37 15.758 20.745 -1.134 1.00 3.44 C ATOM 537 O ALA A 37 15.285 19.825 -1.805 1.00 34.45 O ATOM 538 CB ALA A 37 14.615 21.585 0.921 1.00 21.30 C ATOM 0 H ALA A 37 13.290 20.918 -1.630 1.00 32.34 H new ATOM 0 HA ALA A 37 15.328 22.791 -0.690 1.00 62.32 H new ATOM 0 HB1 ALA A 37 15.572 21.581 1.442 1.00 21.30 H new ATOM 0 HB2 ALA A 37 13.986 22.379 1.323 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.121 20.624 1.063 1.00 21.30 H new ATOM 544 N GLY A 38 17.054 20.854 -0.869 1.00 61.52 N ATOM 545 CA GLY A 38 18.010 19.918 -1.433 1.00 71.31 C ATOM 546 C GLY A 38 18.137 20.109 -2.927 1.00 52.02 C ATOM 547 O GLY A 38 18.410 19.166 -3.670 1.00 65.45 O ATOM 0 H GLY A 38 17.461 21.575 -0.273 1.00 61.52 H new ATOM 0 HA2 GLY A 38 18.983 20.057 -0.961 1.00 71.31 H new ATOM 0 HA3 GLY A 38 17.695 18.897 -1.219 1.00 71.31 H new ATOM 551 N TRP A 39 17.919 21.342 -3.356 1.00 1.04 N ATOM 552 CA TRP A 39 17.898 21.678 -4.766 1.00 71.10 C ATOM 553 C TRP A 39 19.157 22.428 -5.168 1.00 53.52 C ATOM 554 O TRP A 39 19.734 23.174 -4.370 1.00 43.22 O ATOM 555 CB TRP A 39 16.659 22.523 -5.086 1.00 61.05 C ATOM 556 CG TRP A 39 16.509 23.741 -4.216 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.811 23.825 -3.048 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.059 25.047 -4.446 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.894 25.094 -2.534 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.653 25.865 -3.375 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.855 25.606 -5.451 1.00 41.43 C ATOM 562 CZ2 TRP A 39 17.016 27.207 -3.281 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.213 26.936 -5.357 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.793 27.724 -4.278 1.00 62.42 C ATOM 0 H TRP A 39 17.752 22.135 -2.736 1.00 1.04 H new ATOM 0 HA TRP A 39 17.858 20.750 -5.336 1.00 71.10 H new ATOM 0 HB2 TRP A 39 16.705 22.837 -6.129 1.00 61.05 H new ATOM 0 HB3 TRP A 39 15.770 21.901 -4.980 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.270 23.009 -2.592 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.461 25.412 -1.667 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.184 25.007 -6.287 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.694 27.816 -2.449 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.827 27.376 -6.129 1.00 21.35 H new ATOM 0 HH2 TRP A 39 18.090 28.762 -4.234 1.00 62.42 H new ATOM 575 N ARG A 40 19.578 22.225 -6.402 1.00 15.10 N ATOM 576 CA ARG A 40 20.715 22.936 -6.948 1.00 61.03 C ATOM 577 C ARG A 40 20.384 23.417 -8.359 1.00 54.24 C ATOM 578 O ARG A 40 20.179 22.607 -9.262 1.00 13.25 O ATOM 579 CB ARG A 40 21.939 22.021 -6.966 1.00 5.24 C ATOM 580 CG ARG A 40 23.252 22.755 -7.158 1.00 52.34 C ATOM 581 CD ARG A 40 24.422 21.790 -7.238 1.00 31.33 C ATOM 582 NE ARG A 40 25.710 22.481 -7.247 1.00 23.32 N ATOM 583 CZ ARG A 40 26.525 22.526 -8.302 1.00 30.25 C ATOM 584 NH1 ARG A 40 26.169 21.943 -9.441 1.00 71.53 N ATOM 585 NH2 ARG A 40 27.685 23.170 -8.224 1.00 14.54 N ATOM 0 H ARG A 40 19.144 21.567 -7.049 1.00 15.10 H new ATOM 0 HA ARG A 40 20.940 23.801 -6.324 1.00 61.03 H new ATOM 0 HB2 ARG A 40 21.979 21.465 -6.029 1.00 5.24 H new ATOM 0 HB3 ARG A 40 21.822 21.290 -7.766 1.00 5.24 H new ATOM 0 HG2 ARG A 40 23.207 23.351 -8.070 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.407 23.449 -6.331 1.00 52.34 H new ATOM 0 HD2 ARG A 40 24.385 21.106 -6.390 1.00 31.33 H new ATOM 0 HD3 ARG A 40 24.330 21.185 -8.140 1.00 31.33 H new ATOM 0 HE ARG A 40 26.004 22.958 -6.394 1.00 23.32 H new ATOM 0 HH11 ARG A 40 25.273 21.461 -9.509 1.00 71.53 H new ATOM 0 HH12 ARG A 40 26.792 21.977 -10.248 1.00 71.53 H new ATOM 0 HH21 ARG A 40 27.955 23.632 -7.355 1.00 14.54 H new ATOM 0 HH22 ARG A 40 28.306 23.202 -9.033 1.00 14.54 H new ATOM 599 N VAL A 41 20.313 24.727 -8.540 1.00 40.24 N ATOM 600 CA VAL A 41 19.986 25.295 -9.844 1.00 71.24 C ATOM 601 C VAL A 41 21.247 25.455 -10.678 1.00 31.12 C ATOM 602 O VAL A 41 22.125 26.253 -10.346 1.00 65.41 O ATOM 603 CB VAL A 41 19.285 26.666 -9.723 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.969 27.230 -11.101 1.00 25.00 C ATOM 605 CG2 VAL A 41 18.017 26.548 -8.895 1.00 14.32 C ATOM 0 H VAL A 41 20.476 25.416 -7.806 1.00 40.24 H new ATOM 0 HA VAL A 41 19.298 24.603 -10.329 1.00 71.24 H new ATOM 0 HB VAL A 41 19.964 27.352 -9.217 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.475 28.196 -10.994 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.894 27.355 -11.664 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.311 26.543 -11.633 1.00 25.00 H new ATOM 0 HG21 VAL A 41 17.538 27.524 -8.822 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.335 25.844 -9.372 1.00 14.32 H new ATOM 0 HG23 VAL A 41 18.267 26.190 -7.896 1.00 14.32 H new ATOM 615 N VAL A 42 21.339 24.684 -11.750 1.00 40.32 N ATOM 616 CA VAL A 42 22.493 24.742 -12.634 1.00 63.24 C ATOM 617 C VAL A 42 22.252 25.728 -13.770 1.00 50.15 C ATOM 618 O VAL A 42 23.169 26.413 -14.225 1.00 15.22 O ATOM 619 CB VAL A 42 22.816 23.351 -13.222 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.030 23.409 -14.139 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.044 22.349 -12.105 1.00 52.31 C ATOM 0 H VAL A 42 20.627 24.009 -12.030 1.00 40.32 H new ATOM 0 HA VAL A 42 23.343 25.078 -12.040 1.00 63.24 H new ATOM 0 HB VAL A 42 21.962 23.029 -13.817 1.00 42.14 H new ATOM 0 HG11 VAL A 42 24.233 22.415 -14.538 1.00 23.52 H new ATOM 0 HG12 VAL A 42 23.832 24.096 -14.961 1.00 23.52 H new ATOM 0 HG13 VAL A 42 24.895 23.757 -13.575 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.271 21.372 -12.533 1.00 52.31 H new ATOM 0 HG22 VAL A 42 23.880 22.677 -11.487 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.146 22.277 -11.492 1.00 52.31 H new ATOM 631 N HIS A 43 21.006 25.820 -14.206 1.00 32.14 N ATOM 632 CA HIS A 43 20.663 26.663 -15.341 1.00 42.41 C ATOM 633 C HIS A 43 19.215 27.130 -15.225 1.00 1.25 C ATOM 634 O HIS A 43 18.363 26.394 -14.728 1.00 24.14 O ATOM 635 CB HIS A 43 20.871 25.881 -16.641 1.00 4.00 C ATOM 636 CG HIS A 43 20.949 26.736 -17.864 1.00 10.14 C ATOM 637 ND1 HIS A 43 22.019 27.284 -18.486 1.00 72.12 N flip ATOM 638 CD2 HIS A 43 19.846 27.110 -18.599 1.00 61.44 C flip ATOM 639 CE1 HIS A 43 21.548 27.971 -19.574 1.00 25.41 C flip ATOM 640 NE2 HIS A 43 20.238 27.850 -19.621 1.00 3.32 N flip ATOM 0 H HIS A 43 20.217 25.323 -13.793 1.00 32.14 H new ATOM 0 HA HIS A 43 21.309 27.541 -15.349 1.00 42.41 H new ATOM 0 HB2 HIS A 43 21.789 25.299 -16.559 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.053 25.171 -16.759 1.00 4.00 H new ATOM 0 HD1 HIS A 43 22.994 27.201 -18.198 1.00 72.12 H new ATOM 0 HD2 HIS A 43 18.824 26.841 -18.376 1.00 61.44 H new ATOM 0 HE1 HIS A 43 22.153 28.522 -20.279 1.00 25.41 H new ATOM 649 N GLY A 44 18.947 28.348 -15.679 1.00 64.42 N ATOM 650 CA GLY A 44 17.601 28.887 -15.615 1.00 40.31 C ATOM 651 C GLY A 44 16.755 28.484 -16.806 1.00 11.43 C ATOM 652 O GLY A 44 16.997 27.441 -17.423 1.00 14.32 O ATOM 0 H GLY A 44 19.639 28.974 -16.091 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.119 28.544 -14.699 1.00 40.31 H new ATOM 0 HA3 GLY A 44 17.651 29.974 -15.561 1.00 40.31 H new ATOM 656 N GLU A 45 15.791 29.326 -17.156 1.00 41.53 N ATOM 657 CA GLU A 45 14.826 28.978 -18.188 1.00 24.13 C ATOM 658 C GLU A 45 15.311 29.382 -19.564 1.00 75.21 C ATOM 659 O GLU A 45 15.221 30.531 -19.993 1.00 73.32 O ATOM 660 CB GLU A 45 13.433 29.549 -17.900 1.00 41.13 C ATOM 661 CG GLU A 45 13.444 30.814 -17.074 1.00 22.15 C ATOM 662 CD GLU A 45 13.927 32.032 -17.830 1.00 40.03 C ATOM 663 OE1 GLU A 45 13.152 32.580 -18.639 1.00 61.15 O ATOM 664 OE2 GLU A 45 15.080 32.458 -17.608 1.00 54.25 O ATOM 0 H GLU A 45 15.658 30.249 -16.743 1.00 41.53 H new ATOM 0 HA GLU A 45 14.734 27.892 -18.173 1.00 24.13 H new ATOM 0 HB2 GLU A 45 12.932 29.750 -18.847 1.00 41.13 H new ATOM 0 HB3 GLU A 45 12.843 28.794 -17.381 1.00 41.13 H new ATOM 0 HG2 GLU A 45 12.437 31.004 -16.703 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.081 30.662 -16.203 1.00 22.15 H new ATOM 671 N ALA A 46 15.851 28.397 -20.218 1.00 42.34 N ATOM 672 CA ALA A 46 16.280 28.495 -21.602 1.00 4.43 C ATOM 673 C ALA A 46 15.818 27.252 -22.333 1.00 3.13 C ATOM 674 O ALA A 46 15.420 26.290 -21.680 1.00 72.05 O ATOM 675 CB ALA A 46 17.787 28.658 -21.707 1.00 74.23 C ATOM 0 H ALA A 46 16.014 27.479 -19.805 1.00 42.34 H new ATOM 0 HA ALA A 46 15.836 29.381 -22.057 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.073 28.728 -22.756 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.092 29.566 -21.186 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.279 27.797 -21.254 1.00 74.23 H new ATOM 681 N SER A 47 15.871 27.287 -23.666 1.00 52.43 N ATOM 682 CA SER A 47 15.336 26.220 -24.523 1.00 21.43 C ATOM 683 C SER A 47 15.425 24.829 -23.879 1.00 15.04 C ATOM 684 O SER A 47 16.496 24.390 -23.446 1.00 74.34 O ATOM 685 CB SER A 47 16.089 26.233 -25.850 1.00 75.44 C ATOM 686 OG SER A 47 16.123 27.544 -26.386 1.00 33.40 O ATOM 0 H SER A 47 16.288 28.059 -24.187 1.00 52.43 H new ATOM 0 HA SER A 47 14.275 26.418 -24.677 1.00 21.43 H new ATOM 0 HB2 SER A 47 17.105 25.867 -25.702 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.606 25.557 -26.556 1.00 75.44 H new ATOM 0 HG SER A 47 16.611 27.537 -27.236 1.00 33.40 H new ATOM 692 N ARG A 48 14.292 24.137 -23.852 1.00 24.40 N ATOM 693 CA ARG A 48 14.168 22.860 -23.158 1.00 63.42 C ATOM 694 C ARG A 48 15.072 21.808 -23.797 1.00 12.32 C ATOM 695 O ARG A 48 15.674 20.988 -23.102 1.00 12.12 O ATOM 696 CB ARG A 48 12.699 22.415 -23.170 1.00 31.24 C ATOM 697 CG ARG A 48 12.393 21.168 -22.349 1.00 63.13 C ATOM 698 CD ARG A 48 12.495 19.897 -23.177 1.00 15.30 C ATOM 699 NE ARG A 48 11.565 19.897 -24.306 1.00 30.40 N ATOM 700 CZ ARG A 48 11.114 18.792 -24.900 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.449 17.595 -24.431 1.00 2.12 N ATOM 702 NH2 ARG A 48 10.297 18.893 -25.942 1.00 42.11 N ATOM 0 H ARG A 48 13.434 24.445 -24.310 1.00 24.40 H new ATOM 0 HA ARG A 48 14.489 22.979 -22.123 1.00 63.42 H new ATOM 0 HB2 ARG A 48 12.084 23.235 -22.799 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.399 22.234 -24.202 1.00 31.24 H new ATOM 0 HG2 ARG A 48 13.085 21.109 -21.509 1.00 63.13 H new ATOM 0 HG3 ARG A 48 11.390 21.248 -21.930 1.00 63.13 H new ATOM 0 HD2 ARG A 48 13.514 19.788 -23.548 1.00 15.30 H new ATOM 0 HD3 ARG A 48 12.293 19.034 -22.542 1.00 15.30 H new ATOM 0 HE ARG A 48 11.242 20.797 -24.660 1.00 30.40 H new ATOM 0 HH11 ARG A 48 12.054 17.519 -23.613 1.00 2.12 H new ATOM 0 HH12 ARG A 48 11.101 16.752 -24.889 1.00 2.12 H new ATOM 0 HH21 ARG A 48 10.018 19.813 -26.284 1.00 42.11 H new ATOM 0 HH22 ARG A 48 9.949 18.051 -26.401 1.00 42.11 H new ATOM 716 N ALA A 49 15.183 21.857 -25.119 1.00 71.21 N ATOM 717 CA ALA A 49 16.038 20.932 -25.850 1.00 23.33 C ATOM 718 C ALA A 49 17.504 21.152 -25.484 1.00 12.42 C ATOM 719 O ALA A 49 18.280 20.201 -25.382 1.00 4.23 O ATOM 720 CB ALA A 49 15.832 21.087 -27.350 1.00 24.31 C ATOM 0 H ALA A 49 14.690 22.529 -25.707 1.00 71.21 H new ATOM 0 HA ALA A 49 15.764 19.915 -25.569 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.479 20.388 -27.880 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.791 20.878 -27.598 1.00 24.31 H new ATOM 0 HB3 ALA A 49 16.078 22.106 -27.648 1.00 24.31 H new ATOM 726 N ALA A 50 17.868 22.412 -25.267 1.00 1.42 N ATOM 727 CA ALA A 50 19.230 22.758 -24.887 1.00 72.11 C ATOM 728 C ALA A 50 19.529 22.287 -23.470 1.00 72.52 C ATOM 729 O ALA A 50 20.608 21.767 -23.195 1.00 11.34 O ATOM 730 CB ALA A 50 19.448 24.258 -25.005 1.00 20.13 C ATOM 0 H ALA A 50 17.237 23.209 -25.348 1.00 1.42 H new ATOM 0 HA ALA A 50 19.915 22.252 -25.568 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.471 24.501 -24.717 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.277 24.571 -26.035 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.753 24.780 -24.347 1.00 20.13 H new ATOM 736 N CYS A 51 18.562 22.468 -22.578 1.00 34.11 N ATOM 737 CA CYS A 51 18.697 22.019 -21.197 1.00 53.12 C ATOM 738 C CYS A 51 18.849 20.499 -21.129 1.00 24.13 C ATOM 739 O CYS A 51 19.779 19.984 -20.495 1.00 22.31 O ATOM 740 CB CYS A 51 17.487 22.473 -20.383 1.00 2.53 C ATOM 741 SG CYS A 51 17.298 24.270 -20.291 1.00 11.35 S ATOM 0 H CYS A 51 17.674 22.924 -22.787 1.00 34.11 H new ATOM 0 HA CYS A 51 19.597 22.465 -20.774 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.585 22.045 -20.821 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.571 22.074 -19.372 1.00 2.53 H new ATOM 0 HG CYS A 51 16.485 24.669 -21.224 1.00 11.35 H new ATOM 747 N LEU A 52 17.936 19.789 -21.794 1.00 14.24 N ATOM 748 CA LEU A 52 18.003 18.331 -21.881 1.00 14.11 C ATOM 749 C LEU A 52 19.346 17.873 -22.427 1.00 14.41 C ATOM 750 O LEU A 52 19.994 17.007 -21.850 1.00 13.15 O ATOM 751 CB LEU A 52 16.886 17.785 -22.772 1.00 54.05 C ATOM 752 CG LEU A 52 15.643 17.281 -22.035 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.986 18.397 -21.243 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.659 16.675 -23.020 1.00 63.03 C ATOM 0 H LEU A 52 17.140 20.202 -22.281 1.00 14.24 H new ATOM 0 HA LEU A 52 17.880 17.943 -20.870 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.583 18.569 -23.466 1.00 54.05 H new ATOM 0 HB3 LEU A 52 17.289 16.968 -23.370 1.00 54.05 H new ATOM 0 HG LEU A 52 15.954 16.510 -21.330 1.00 21.41 H new ATOM 0 HD11 LEU A 52 14.106 18.010 -20.730 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.692 18.787 -20.509 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.688 19.197 -21.920 1.00 71.20 H new ATOM 0 HD21 LEU A 52 13.779 16.320 -22.483 1.00 63.03 H new ATOM 0 HD22 LEU A 52 14.361 17.430 -23.747 1.00 63.03 H new ATOM 0 HD23 LEU A 52 15.130 15.839 -23.537 1.00 63.03 H new ATOM 766 N ASP A 53 19.764 18.464 -23.533 1.00 61.53 N ATOM 767 CA ASP A 53 21.022 18.085 -24.161 1.00 54.43 C ATOM 768 C ASP A 53 22.193 18.335 -23.214 1.00 63.52 C ATOM 769 O ASP A 53 23.100 17.505 -23.085 1.00 62.44 O ATOM 770 CB ASP A 53 21.219 18.865 -25.458 1.00 40.30 C ATOM 771 CG ASP A 53 22.386 18.343 -26.260 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.223 17.319 -26.950 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.479 18.947 -26.198 1.00 63.05 O ATOM 0 H ASP A 53 19.255 19.205 -24.014 1.00 61.53 H new ATOM 0 HA ASP A 53 20.985 17.020 -24.391 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.311 18.806 -26.058 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.380 19.918 -25.227 1.00 40.30 H new ATOM 778 N TYR A 54 22.142 19.474 -22.532 1.00 62.01 N ATOM 779 CA TYR A 54 23.177 19.856 -21.583 1.00 33.33 C ATOM 780 C TYR A 54 23.311 18.808 -20.481 1.00 54.33 C ATOM 781 O TYR A 54 24.420 18.401 -20.139 1.00 52.04 O ATOM 782 CB TYR A 54 22.858 21.228 -20.977 1.00 21.41 C ATOM 783 CG TYR A 54 23.921 21.760 -20.042 1.00 53.34 C ATOM 784 CD1 TYR A 54 25.110 22.280 -20.537 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.729 21.754 -18.665 1.00 62.33 C ATOM 786 CE1 TYR A 54 26.078 22.782 -19.689 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.693 22.253 -17.810 1.00 32.53 C ATOM 788 CZ TYR A 54 25.865 22.764 -18.326 1.00 2.30 C ATOM 789 OH TYR A 54 26.827 23.267 -17.476 1.00 25.04 O ATOM 0 H TYR A 54 21.387 20.153 -22.622 1.00 62.01 H new ATOM 0 HA TYR A 54 24.127 19.918 -22.114 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.711 21.944 -21.786 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.915 21.162 -20.435 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.281 22.292 -21.603 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.813 21.353 -18.257 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.996 23.186 -20.090 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.529 22.243 -16.743 1.00 32.53 H new ATOM 0 HH TYR A 54 26.522 23.181 -16.549 1.00 25.04 H new ATOM 799 N VAL A 55 22.185 18.358 -19.932 1.00 13.21 N ATOM 800 CA VAL A 55 22.224 17.353 -18.874 1.00 73.54 C ATOM 801 C VAL A 55 22.588 15.970 -19.430 1.00 63.52 C ATOM 802 O VAL A 55 23.274 15.196 -18.762 1.00 1.14 O ATOM 803 CB VAL A 55 20.909 17.281 -18.058 1.00 74.32 C ATOM 804 CG1 VAL A 55 20.631 18.613 -17.382 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.730 16.872 -18.923 1.00 3.21 C ATOM 0 H VAL A 55 21.250 18.667 -20.197 1.00 13.21 H new ATOM 0 HA VAL A 55 23.007 17.671 -18.186 1.00 73.54 H new ATOM 0 HB VAL A 55 21.039 16.514 -17.294 1.00 74.32 H new ATOM 0 HG11 VAL A 55 19.704 18.546 -16.813 1.00 11.35 H new ATOM 0 HG12 VAL A 55 21.453 18.858 -16.709 1.00 11.35 H new ATOM 0 HG13 VAL A 55 20.537 19.392 -18.138 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.827 16.833 -18.313 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.596 17.600 -19.723 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.919 15.889 -19.354 1.00 3.21 H new ATOM 815 N GLU A 56 22.143 15.671 -20.651 1.00 10.40 N ATOM 816 CA GLU A 56 22.447 14.387 -21.290 1.00 61.52 C ATOM 817 C GLU A 56 23.935 14.257 -21.617 1.00 34.54 C ATOM 818 O GLU A 56 24.464 13.155 -21.674 1.00 73.34 O ATOM 819 CB GLU A 56 21.628 14.193 -22.571 1.00 74.35 C ATOM 820 CG GLU A 56 20.141 13.983 -22.330 1.00 71.41 C ATOM 821 CD GLU A 56 19.403 13.576 -23.589 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.178 14.440 -24.462 1.00 13.14 O ATOM 823 OE2 GLU A 56 19.046 12.385 -23.715 1.00 12.33 O ATOM 0 H GLU A 56 21.572 16.298 -21.218 1.00 10.40 H new ATOM 0 HA GLU A 56 22.177 13.611 -20.573 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.762 15.065 -23.211 1.00 74.35 H new ATOM 0 HB3 GLU A 56 22.022 13.335 -23.115 1.00 74.35 H new ATOM 0 HG2 GLU A 56 20.004 13.216 -21.568 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.706 14.902 -21.938 1.00 71.41 H new ATOM 830 N LYS A 57 24.600 15.373 -21.874 1.00 70.11 N ATOM 831 CA LYS A 57 26.028 15.333 -22.185 1.00 60.22 C ATOM 832 C LYS A 57 26.920 15.342 -20.937 1.00 10.13 C ATOM 833 O LYS A 57 28.107 15.031 -21.025 1.00 34.22 O ATOM 834 CB LYS A 57 26.411 16.503 -23.095 1.00 64.25 C ATOM 835 CG LYS A 57 26.003 16.302 -24.544 1.00 75.40 C ATOM 836 CD LYS A 57 26.467 17.456 -25.416 1.00 11.15 C ATOM 837 CE LYS A 57 26.303 17.142 -26.894 1.00 5.52 C ATOM 838 NZ LYS A 57 24.890 16.865 -27.256 1.00 33.13 N ATOM 0 H LYS A 57 24.186 16.305 -21.875 1.00 70.11 H new ATOM 0 HA LYS A 57 26.200 14.387 -22.698 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.946 17.414 -22.718 1.00 64.25 H new ATOM 0 HB3 LYS A 57 27.490 16.652 -23.047 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.426 15.369 -24.917 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.919 16.208 -24.609 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.897 18.352 -25.168 1.00 11.15 H new ATOM 0 HD3 LYS A 57 27.513 17.675 -25.204 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.670 17.982 -27.485 1.00 5.52 H new ATOM 0 HE3 LYS A 57 26.918 16.279 -27.151 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 24.845 16.509 -28.232 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 24.499 16.151 -26.609 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 24.334 17.741 -27.181 1.00 33.13 H new