USER MOD reduce.3.24.130724 H: found=0, std=0, add=523, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 515 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 74 LYS NZ :NH3+ 134:sc= 1.19 (180deg=0.342) USER MOD Set 1.2: A 75 TYR OH : rot 180:sc= 0.122 USER MOD Set 2.1: A 60 CYS SG : rot 121:sc= 0.895 USER MOD Set 2.2: A 68 CYS SG : rot 116:sc= 0.0251 USER MOD Set 2.3: A 73 CYS SG : rot 1:sc= -0.103 USER MOD Set 2.4: A 77 HIS :FLIP no HD1:sc= -4.09 F(o=-4.7,f=-3.3) USER MOD Set 3.1: A 49 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 50 CYS SG : rot -59:sc= -2.32 USER MOD Set 4.1: A 26 CYS SG : rot 127:sc= 0.436 USER MOD Set 4.2: A 34 CYS SG : rot -142:sc= 0.752 USER MOD Set 4.3: A 41 CYS SG : rot 110:sc= -0.239 USER MOD Set 4.4: A 45 HIS :FLIP no HD1:sc= -0.808 F(o=-4.4,f=0.14) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.904 X(o=-0.9,f=-0.99!) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.218 F(o=-0.88,f=-0.22) USER MOD Single : A 33 THR OG1 : rot -54:sc= 0.993 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -2.06 K(o=-2.1,f=-4!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 63 SER OG : rot 83:sc= -0.673 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 HIS :FLIP no HD1:sc= -13.4! C(o=-14!,f=-13!) USER MOD Single : A 83 LYS NZ :NH3+ -157:sc= 1.3 (180deg=1.23) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 GLN : amide:sc= -1.66 K(o=-1.7,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 192 N LEU A 21 -1.026 7.471 4.682 1.00 0.00 N ATOM 193 CA LEU A 21 -0.382 6.240 4.236 1.00 0.00 C ATOM 194 C LEU A 21 -0.706 5.084 5.177 1.00 0.00 C ATOM 195 O LEU A 21 0.142 4.234 5.449 1.00 0.00 O ATOM 196 CB LEU A 21 1.133 6.435 4.152 1.00 0.00 C ATOM 197 CG LEU A 21 1.635 7.301 2.996 1.00 0.00 C ATOM 198 CD1 LEU A 21 3.032 7.826 3.289 1.00 0.00 C ATOM 199 CD2 LEU A 21 1.622 6.512 1.695 1.00 0.00 C ATOM 0 HA LEU A 21 -0.766 5.997 3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.474 6.879 5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.602 5.454 4.075 1.00 0.00 H new ATOM 0 HG LEU A 21 0.964 8.154 2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.372 8.440 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.011 8.427 4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.715 6.987 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.982 7.144 0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.269 5.640 1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.605 6.186 1.477 1.00 0.00 H new ATOM 211 N THR A 22 -1.940 5.058 5.671 1.00 0.00 N ATOM 212 CA THR A 22 -2.377 4.006 6.580 1.00 0.00 C ATOM 213 C THR A 22 -3.499 3.179 5.965 1.00 0.00 C ATOM 214 O THR A 22 -4.217 3.647 5.080 1.00 0.00 O ATOM 215 CB THR A 22 -2.860 4.589 7.922 1.00 0.00 C ATOM 216 OG1 THR A 22 -3.666 5.749 7.690 1.00 0.00 O ATOM 217 CG2 THR A 22 -1.680 4.954 8.810 1.00 0.00 C ATOM 0 H THR A 22 -2.654 5.754 5.457 1.00 0.00 H new ATOM 0 HA THR A 22 -1.514 3.365 6.760 1.00 0.00 H new ATOM 0 HB THR A 22 -3.455 3.830 8.430 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.970 6.113 8.548 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.046 5.363 9.752 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.085 4.063 9.009 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.062 5.698 8.307 1.00 0.00 H new ATOM 225 N LEU A 23 -3.647 1.946 6.438 1.00 0.00 N ATOM 226 CA LEU A 23 -4.684 1.052 5.935 1.00 0.00 C ATOM 227 C LEU A 23 -5.187 0.126 7.037 1.00 0.00 C ATOM 228 O LEU A 23 -4.434 -0.252 7.934 1.00 0.00 O ATOM 229 CB LEU A 23 -4.149 0.227 4.763 1.00 0.00 C ATOM 230 CG LEU A 23 -4.095 0.938 3.410 1.00 0.00 C ATOM 231 CD1 LEU A 23 -3.387 0.072 2.380 1.00 0.00 C ATOM 232 CD2 LEU A 23 -5.498 1.291 2.938 1.00 0.00 C ATOM 0 H LEU A 23 -3.062 1.543 7.169 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.519 1.662 5.590 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.144 -0.112 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.769 -0.663 4.658 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.529 1.862 3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.358 0.594 1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.369 -0.131 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.925 -0.869 2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.441 1.796 1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.088 0.380 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.972 1.950 3.666 1.00 0.00 H new ATOM 244 N GLU A 24 -6.463 -0.238 6.961 1.00 0.00 N ATOM 245 CA GLU A 24 -7.065 -1.122 7.952 1.00 0.00 C ATOM 246 C GLU A 24 -6.607 -2.563 7.745 1.00 0.00 C ATOM 247 O GLU A 24 -6.758 -3.124 6.660 1.00 0.00 O ATOM 248 CB GLU A 24 -8.591 -1.045 7.878 1.00 0.00 C ATOM 249 CG GLU A 24 -9.294 -1.759 9.020 1.00 0.00 C ATOM 250 CD GLU A 24 -8.916 -1.200 10.378 1.00 0.00 C ATOM 251 OE1 GLU A 24 -9.222 -0.018 10.638 1.00 0.00 O ATOM 252 OE2 GLU A 24 -8.314 -1.944 11.180 1.00 0.00 O ATOM 0 H GLU A 24 -7.100 0.065 6.224 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.740 -0.793 8.939 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.893 0.002 7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.922 -1.475 6.933 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.373 -1.678 8.885 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.048 -2.820 8.987 1.00 0.00 H new ATOM 259 N VAL A 25 -6.047 -3.157 8.795 1.00 0.00 N ATOM 260 CA VAL A 25 -5.568 -4.532 8.729 1.00 0.00 C ATOM 261 C VAL A 25 -6.730 -5.516 8.649 1.00 0.00 C ATOM 262 O VAL A 25 -7.714 -5.393 9.379 1.00 0.00 O ATOM 263 CB VAL A 25 -4.698 -4.882 9.951 1.00 0.00 C ATOM 264 CG1 VAL A 25 -4.238 -6.330 9.883 1.00 0.00 C ATOM 265 CG2 VAL A 25 -3.507 -3.940 10.043 1.00 0.00 C ATOM 0 H VAL A 25 -5.914 -2.707 9.701 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.964 -4.613 7.826 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.301 -4.760 10.851 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.625 -6.558 10.755 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.107 -6.988 9.869 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.652 -6.483 8.977 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.903 -4.201 10.912 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.902 -4.029 9.140 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.861 -2.914 10.143 1.00 0.00 H new ATOM 275 N CYS A 26 -6.610 -6.493 7.756 1.00 0.00 N ATOM 276 CA CYS A 26 -7.649 -7.500 7.579 1.00 0.00 C ATOM 277 C CYS A 26 -8.141 -8.017 8.928 1.00 0.00 C ATOM 278 O CYS A 26 -7.363 -8.542 9.724 1.00 0.00 O ATOM 279 CB CYS A 26 -7.124 -8.662 6.735 1.00 0.00 C ATOM 280 SG CYS A 26 -8.290 -10.053 6.577 1.00 0.00 S ATOM 0 H CYS A 26 -5.803 -6.608 7.143 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.487 -7.034 7.061 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.879 -8.292 5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.197 -9.028 7.176 1.00 0.00 H new ATOM 0 HG CYS A 26 -8.460 -10.336 5.320 1.00 0.00 H new ATOM 285 N ARG A 27 -9.438 -7.865 9.176 1.00 0.00 N ATOM 286 CA ARG A 27 -10.034 -8.316 10.428 1.00 0.00 C ATOM 287 C ARG A 27 -9.609 -9.746 10.748 1.00 0.00 C ATOM 288 O ARG A 27 -8.972 -10.000 11.771 1.00 0.00 O ATOM 289 CB ARG A 27 -11.559 -8.231 10.351 1.00 0.00 C ATOM 290 CG ARG A 27 -12.226 -8.027 11.702 1.00 0.00 C ATOM 291 CD ARG A 27 -12.360 -9.339 12.460 1.00 0.00 C ATOM 292 NE ARG A 27 -13.383 -10.205 11.880 1.00 0.00 N ATOM 293 CZ ARG A 27 -14.684 -10.057 12.103 1.00 0.00 C ATOM 294 NH1 ARG A 27 -15.118 -9.081 12.888 1.00 0.00 N ATOM 295 NH2 ARG A 27 -15.553 -10.885 11.539 1.00 0.00 N ATOM 0 H ARG A 27 -10.096 -7.433 8.527 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.680 -7.663 11.226 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.836 -7.409 9.691 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -11.943 -9.146 9.900 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.643 -7.321 12.294 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.212 -7.585 11.559 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.402 -9.858 12.458 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.608 -9.132 13.501 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.082 -10.965 11.270 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.452 -8.442 13.322 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.118 -8.969 13.058 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.222 -11.636 10.933 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -16.552 -10.771 11.711 1.00 0.00 H new ATOM 309 N GLN A 28 -9.966 -10.675 9.868 1.00 0.00 N ATOM 310 CA GLN A 28 -9.623 -12.080 10.058 1.00 0.00 C ATOM 311 C GLN A 28 -8.134 -12.242 10.348 1.00 0.00 C ATOM 312 O GLN A 28 -7.748 -12.812 11.369 1.00 0.00 O ATOM 313 CB GLN A 28 -10.005 -12.892 8.820 1.00 0.00 C ATOM 314 CG GLN A 28 -11.505 -13.050 8.635 1.00 0.00 C ATOM 315 CD GLN A 28 -11.857 -14.040 7.542 1.00 0.00 C ATOM 316 OE1 GLN A 28 -11.139 -15.014 7.315 1.00 0.00 O ATOM 317 NE2 GLN A 28 -12.968 -13.795 6.856 1.00 0.00 N ATOM 0 H GLN A 28 -10.493 -10.481 9.016 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.184 -12.453 10.915 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.587 -12.410 7.936 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.550 -13.880 8.889 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.951 -13.378 9.574 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.942 -12.080 8.396 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.534 -12.976 7.077 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.255 -14.426 6.108 1.00 0.00 H new ATOM 326 N PHE A 29 -7.302 -11.737 9.443 1.00 0.00 N ATOM 327 CA PHE A 29 -5.855 -11.827 9.601 1.00 0.00 C ATOM 328 C PHE A 29 -5.451 -11.594 11.054 1.00 0.00 C ATOM 329 O PHE A 29 -4.778 -12.425 11.662 1.00 0.00 O ATOM 330 CB PHE A 29 -5.158 -10.809 8.696 1.00 0.00 C ATOM 331 CG PHE A 29 -3.668 -10.763 8.882 1.00 0.00 C ATOM 332 CD1 PHE A 29 -2.888 -11.875 8.611 1.00 0.00 C ATOM 333 CD2 PHE A 29 -3.047 -9.607 9.328 1.00 0.00 C ATOM 334 CE1 PHE A 29 -1.517 -11.836 8.782 1.00 0.00 C ATOM 335 CE2 PHE A 29 -1.677 -9.561 9.501 1.00 0.00 C ATOM 336 CZ PHE A 29 -0.911 -10.677 9.226 1.00 0.00 C ATOM 0 H PHE A 29 -7.605 -11.261 8.593 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.545 -12.831 9.313 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.379 -11.048 7.656 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.571 -9.819 8.890 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.357 -12.783 8.262 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.641 -8.731 9.543 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.920 -12.711 8.569 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.206 -8.654 9.851 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.160 -10.643 9.358 1.00 0.00 H new ATOM 346 N GLN A 30 -5.867 -10.457 11.603 1.00 0.00 N ATOM 347 CA GLN A 30 -5.547 -10.113 12.983 1.00 0.00 C ATOM 348 C GLN A 30 -5.767 -11.307 13.906 1.00 0.00 C ATOM 349 O GLN A 30 -4.924 -11.617 14.748 1.00 0.00 O ATOM 350 CB GLN A 30 -6.400 -8.931 13.447 1.00 0.00 C ATOM 351 CG GLN A 30 -5.857 -7.580 13.009 1.00 0.00 C ATOM 352 CD GLN A 30 -4.618 -7.171 13.780 1.00 0.00 C ATOM 353 OE1 GLN A 30 -3.460 -7.646 13.336 1.00 0.00 O flip ATOM 354 NE2 GLN A 30 -4.700 -6.436 14.765 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.426 -9.759 11.113 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.495 -9.832 13.027 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.412 -9.050 13.059 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.471 -8.950 14.535 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.623 -7.614 11.945 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.629 -6.822 13.141 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.611 -6.094 15.072 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.857 -6.170 15.274 1.00 0.00 H new ATOM 363 N ARG A 31 -6.905 -11.974 13.742 1.00 0.00 N ATOM 364 CA ARG A 31 -7.236 -13.133 14.561 1.00 0.00 C ATOM 365 C ARG A 31 -6.442 -14.358 14.117 1.00 0.00 C ATOM 366 O ARG A 31 -6.099 -15.216 14.929 1.00 0.00 O ATOM 367 CB ARG A 31 -8.735 -13.428 14.483 1.00 0.00 C ATOM 368 CG ARG A 31 -9.610 -12.233 14.823 1.00 0.00 C ATOM 369 CD ARG A 31 -10.997 -12.667 15.272 1.00 0.00 C ATOM 370 NE ARG A 31 -11.804 -11.537 15.725 1.00 0.00 N ATOM 371 CZ ARG A 31 -12.960 -11.670 16.365 1.00 0.00 C ATOM 372 NH1 ARG A 31 -13.443 -12.877 16.625 1.00 0.00 N ATOM 373 NH2 ARG A 31 -13.637 -10.593 16.745 1.00 0.00 N ATOM 0 H ARG A 31 -7.613 -11.731 13.049 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.971 -12.904 15.593 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.977 -13.770 13.477 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.971 -14.246 15.164 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.138 -11.648 15.612 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.695 -11.584 13.952 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.505 -13.168 14.448 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.906 -13.394 16.079 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.461 -10.594 15.540 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.926 -13.707 16.333 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.331 -12.976 17.117 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.269 -9.663 16.545 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.525 -10.696 17.237 1.00 0.00 H new ATOM 387 N GLY A 32 -6.153 -14.432 12.821 1.00 0.00 N ATOM 388 CA GLY A 32 -5.402 -15.555 12.291 1.00 0.00 C ATOM 389 C GLY A 32 -6.294 -16.592 11.637 1.00 0.00 C ATOM 390 O GLY A 32 -5.979 -17.782 11.637 1.00 0.00 O ATOM 0 H GLY A 32 -6.426 -13.734 12.129 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.677 -15.192 11.562 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.837 -16.023 13.097 1.00 0.00 H new ATOM 394 N THR A 33 -7.413 -16.140 11.079 1.00 0.00 N ATOM 395 CA THR A 33 -8.355 -17.037 10.421 1.00 0.00 C ATOM 396 C THR A 33 -8.602 -16.612 8.978 1.00 0.00 C ATOM 397 O THR A 33 -9.720 -16.716 8.472 1.00 0.00 O ATOM 398 CB THR A 33 -9.701 -17.084 11.168 1.00 0.00 C ATOM 399 OG1 THR A 33 -10.578 -18.025 10.539 1.00 0.00 O ATOM 400 CG2 THR A 33 -10.355 -15.711 11.191 1.00 0.00 C ATOM 0 H THR A 33 -7.689 -15.158 11.070 1.00 0.00 H new ATOM 0 HA THR A 33 -7.907 -18.030 10.433 1.00 0.00 H new ATOM 0 HB THR A 33 -9.511 -17.396 12.195 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.661 -17.809 9.587 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.304 -15.769 11.724 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.698 -15.003 11.696 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.532 -15.375 10.169 1.00 0.00 H new ATOM 408 N CYS A 34 -7.552 -16.134 8.319 1.00 0.00 N ATOM 409 CA CYS A 34 -7.654 -15.694 6.933 1.00 0.00 C ATOM 410 C CYS A 34 -6.706 -16.486 6.038 1.00 0.00 C ATOM 411 O CYS A 34 -5.487 -16.325 6.111 1.00 0.00 O ATOM 412 CB CYS A 34 -7.344 -14.199 6.826 1.00 0.00 C ATOM 413 SG CYS A 34 -7.141 -13.602 5.117 1.00 0.00 S ATOM 0 H CYS A 34 -6.620 -16.041 8.723 1.00 0.00 H new ATOM 0 HA CYS A 34 -8.675 -15.872 6.597 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -8.147 -13.637 7.303 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.432 -13.987 7.384 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.188 -12.719 5.076 1.00 0.00 H new ATOM 418 N SER A 35 -7.273 -17.343 5.195 1.00 0.00 N ATOM 419 CA SER A 35 -6.479 -18.164 4.289 1.00 0.00 C ATOM 420 C SER A 35 -6.458 -17.561 2.888 1.00 0.00 C ATOM 421 O SER A 35 -6.408 -18.282 1.891 1.00 0.00 O ATOM 422 CB SER A 35 -7.036 -19.588 4.235 1.00 0.00 C ATOM 423 OG SER A 35 -7.024 -20.188 5.519 1.00 0.00 O ATOM 0 H SER A 35 -8.280 -17.487 5.121 1.00 0.00 H new ATOM 0 HA SER A 35 -5.458 -18.196 4.668 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.055 -19.569 3.848 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.444 -20.188 3.544 1.00 0.00 H new ATOM 0 HG SER A 35 -7.386 -21.097 5.459 1.00 0.00 H new ATOM 429 N ARG A 36 -6.495 -16.234 2.820 1.00 0.00 N ATOM 430 CA ARG A 36 -6.482 -15.533 1.542 1.00 0.00 C ATOM 431 C ARG A 36 -5.239 -14.656 1.416 1.00 0.00 C ATOM 432 O ARG A 36 -4.871 -13.947 2.352 1.00 0.00 O ATOM 433 CB ARG A 36 -7.741 -14.677 1.392 1.00 0.00 C ATOM 434 CG ARG A 36 -9.031 -15.478 1.447 1.00 0.00 C ATOM 435 CD ARG A 36 -10.152 -14.780 0.692 1.00 0.00 C ATOM 436 NE ARG A 36 -11.465 -15.316 1.043 1.00 0.00 N ATOM 437 CZ ARG A 36 -11.929 -16.476 0.592 1.00 0.00 C ATOM 438 NH1 ARG A 36 -11.192 -17.218 -0.222 1.00 0.00 N ATOM 439 NH2 ARG A 36 -13.134 -16.896 0.957 1.00 0.00 N ATOM 0 H ARG A 36 -6.534 -15.623 3.636 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.462 -16.279 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.756 -13.926 2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.696 -14.142 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.865 -16.467 1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.326 -15.624 2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.126 -13.712 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.990 -14.890 -0.380 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.058 -14.770 1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.265 -16.899 -0.504 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.552 -18.108 -0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.704 -16.328 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.490 -17.787 0.611 1.00 0.00 H new ATOM 453 N SER A 37 -4.598 -14.710 0.253 1.00 0.00 N ATOM 454 CA SER A 37 -3.395 -13.924 0.006 1.00 0.00 C ATOM 455 C SER A 37 -3.722 -12.436 -0.057 1.00 0.00 C ATOM 456 O SER A 37 -4.877 -12.036 0.091 1.00 0.00 O ATOM 457 CB SER A 37 -2.730 -14.368 -1.298 1.00 0.00 C ATOM 458 OG SER A 37 -2.024 -15.584 -1.123 1.00 0.00 O ATOM 0 H SER A 37 -4.892 -15.290 -0.533 1.00 0.00 H new ATOM 0 HA SER A 37 -2.705 -14.091 0.833 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.487 -14.492 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.046 -13.593 -1.643 1.00 0.00 H new ATOM 0 HG SER A 37 -1.610 -15.847 -1.971 1.00 0.00 H new ATOM 464 N ASP A 38 -2.697 -11.620 -0.278 1.00 0.00 N ATOM 465 CA ASP A 38 -2.874 -10.175 -0.362 1.00 0.00 C ATOM 466 C ASP A 38 -3.471 -9.778 -1.709 1.00 0.00 C ATOM 467 O ASP A 38 -4.179 -8.777 -1.813 1.00 0.00 O ATOM 468 CB ASP A 38 -1.536 -9.463 -0.154 1.00 0.00 C ATOM 469 CG ASP A 38 -1.120 -9.429 1.303 1.00 0.00 C ATOM 470 OD1 ASP A 38 -0.749 -10.494 1.840 1.00 0.00 O ATOM 471 OD2 ASP A 38 -1.164 -8.337 1.907 1.00 0.00 O ATOM 0 H ASP A 38 -1.735 -11.935 -0.402 1.00 0.00 H new ATOM 0 HA ASP A 38 -3.565 -9.872 0.425 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.765 -9.966 -0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.607 -8.443 -0.533 1.00 0.00 H new ATOM 476 N GLU A 39 -3.180 -10.570 -2.736 1.00 0.00 N ATOM 477 CA GLU A 39 -3.687 -10.299 -4.076 1.00 0.00 C ATOM 478 C GLU A 39 -5.115 -10.814 -4.232 1.00 0.00 C ATOM 479 O GLU A 39 -5.821 -10.442 -5.169 1.00 0.00 O ATOM 480 CB GLU A 39 -2.783 -10.945 -5.128 1.00 0.00 C ATOM 481 CG GLU A 39 -1.618 -10.066 -5.552 1.00 0.00 C ATOM 482 CD GLU A 39 -0.608 -10.808 -6.405 1.00 0.00 C ATOM 483 OE1 GLU A 39 0.131 -11.650 -5.854 1.00 0.00 O ATOM 484 OE2 GLU A 39 -0.558 -10.546 -7.626 1.00 0.00 O ATOM 0 H GLU A 39 -2.596 -11.404 -2.666 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.690 -9.219 -4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.394 -11.884 -4.734 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.380 -11.191 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.998 -9.209 -6.108 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.121 -9.675 -4.664 1.00 0.00 H new ATOM 491 N GLU A 40 -5.533 -11.672 -3.306 1.00 0.00 N ATOM 492 CA GLU A 40 -6.876 -12.239 -3.342 1.00 0.00 C ATOM 493 C GLU A 40 -7.799 -11.513 -2.367 1.00 0.00 C ATOM 494 O GLU A 40 -8.856 -11.011 -2.752 1.00 0.00 O ATOM 495 CB GLU A 40 -6.833 -13.731 -3.005 1.00 0.00 C ATOM 496 CG GLU A 40 -6.493 -14.613 -4.194 1.00 0.00 C ATOM 497 CD GLU A 40 -7.544 -14.553 -5.285 1.00 0.00 C ATOM 498 OE1 GLU A 40 -8.698 -14.949 -5.020 1.00 0.00 O ATOM 499 OE2 GLU A 40 -7.212 -14.108 -6.404 1.00 0.00 O ATOM 0 H GLU A 40 -4.962 -11.989 -2.523 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.269 -12.113 -4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.097 -13.896 -2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.801 -14.033 -2.604 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.531 -14.307 -4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.383 -15.644 -3.857 1.00 0.00 H new ATOM 506 N CYS A 41 -7.392 -11.460 -1.103 1.00 0.00 N ATOM 507 CA CYS A 41 -8.181 -10.797 -0.072 1.00 0.00 C ATOM 508 C CYS A 41 -8.271 -9.297 -0.337 1.00 0.00 C ATOM 509 O CYS A 41 -7.315 -8.679 -0.805 1.00 0.00 O ATOM 510 CB CYS A 41 -7.568 -11.047 1.307 1.00 0.00 C ATOM 511 SG CYS A 41 -8.740 -10.852 2.688 1.00 0.00 S ATOM 0 H CYS A 41 -6.520 -11.869 -0.768 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.188 -11.213 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.157 -12.056 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.734 -10.360 1.452 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.994 -12.016 3.209 1.00 0.00 H new ATOM 516 N LYS A 42 -9.428 -8.718 -0.034 1.00 0.00 N ATOM 517 CA LYS A 42 -9.645 -7.290 -0.237 1.00 0.00 C ATOM 518 C LYS A 42 -9.117 -6.486 0.947 1.00 0.00 C ATOM 519 O LYS A 42 -9.612 -5.397 1.240 1.00 0.00 O ATOM 520 CB LYS A 42 -11.135 -7.004 -0.438 1.00 0.00 C ATOM 521 CG LYS A 42 -11.979 -7.280 0.795 1.00 0.00 C ATOM 522 CD LYS A 42 -13.427 -6.872 0.581 1.00 0.00 C ATOM 523 CE LYS A 42 -14.107 -6.522 1.896 1.00 0.00 C ATOM 524 NZ LYS A 42 -15.585 -6.690 1.819 1.00 0.00 N ATOM 0 H LYS A 42 -10.230 -9.216 0.353 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.099 -6.988 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -11.260 -5.961 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -11.505 -7.611 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.931 -8.341 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.569 -6.737 1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -13.469 -6.015 -0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.967 -7.685 0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.711 -7.155 2.690 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.872 -5.492 2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.011 -6.442 2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -15.967 -6.067 1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.810 -7.679 1.589 1.00 0.00 H new ATOM 538 N PHE A 43 -8.110 -7.028 1.623 1.00 0.00 N ATOM 539 CA PHE A 43 -7.514 -6.360 2.774 1.00 0.00 C ATOM 540 C PHE A 43 -5.997 -6.521 2.772 1.00 0.00 C ATOM 541 O PHE A 43 -5.445 -7.291 1.987 1.00 0.00 O ATOM 542 CB PHE A 43 -8.096 -6.922 4.073 1.00 0.00 C ATOM 543 CG PHE A 43 -9.558 -6.628 4.253 1.00 0.00 C ATOM 544 CD1 PHE A 43 -9.981 -5.369 4.646 1.00 0.00 C ATOM 545 CD2 PHE A 43 -10.508 -7.610 4.027 1.00 0.00 C ATOM 546 CE1 PHE A 43 -11.326 -5.096 4.812 1.00 0.00 C ATOM 547 CE2 PHE A 43 -11.854 -7.343 4.191 1.00 0.00 C ATOM 548 CZ PHE A 43 -12.264 -6.084 4.583 1.00 0.00 C ATOM 0 H PHE A 43 -7.689 -7.928 1.394 1.00 0.00 H new ATOM 0 HA PHE A 43 -7.748 -5.298 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.946 -8.001 4.092 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.544 -6.509 4.917 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.252 -4.592 4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.193 -8.596 3.719 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -11.643 -4.111 5.121 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.584 -8.118 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 43 -13.315 -5.872 4.710 1.00 0.00 H new ATOM 558 N ALA A 44 -5.329 -5.787 3.655 1.00 0.00 N ATOM 559 CA ALA A 44 -3.876 -5.848 3.757 1.00 0.00 C ATOM 560 C ALA A 44 -3.444 -6.735 4.920 1.00 0.00 C ATOM 561 O ALA A 44 -3.961 -6.614 6.031 1.00 0.00 O ATOM 562 CB ALA A 44 -3.298 -4.449 3.914 1.00 0.00 C ATOM 0 H ALA A 44 -5.771 -5.143 4.311 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.490 -6.287 2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.212 -4.510 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.568 -3.844 3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.699 -3.989 4.817 1.00 0.00 H new ATOM 568 N HIS A 45 -2.493 -7.626 4.657 1.00 0.00 N ATOM 569 CA HIS A 45 -1.991 -8.533 5.682 1.00 0.00 C ATOM 570 C HIS A 45 -0.508 -8.291 5.943 1.00 0.00 C ATOM 571 O HIS A 45 0.364 -8.856 5.283 1.00 0.00 O ATOM 572 CB HIS A 45 -2.216 -9.986 5.262 1.00 0.00 C ATOM 573 CG HIS A 45 -3.603 -10.258 4.767 1.00 0.00 C ATOM 574 ND1 HIS A 45 -4.746 -9.544 4.897 1.00 0.00 N flip ATOM 575 CD2 HIS A 45 -3.937 -11.384 4.044 1.00 0.00 C flip ATOM 576 CE1 HIS A 45 -5.738 -10.243 4.255 1.00 0.00 C flip ATOM 577 NE2 HIS A 45 -5.224 -11.349 3.748 1.00 0.00 N flip ATOM 0 H HIS A 45 -2.055 -7.739 3.743 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.540 -8.340 6.603 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.503 -10.244 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.008 -10.637 6.111 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.253 -12.171 3.764 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.771 -9.938 4.177 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -5.734 -12.056 3.218 1.00 0.00 H new ATOM 585 N PRO A 46 -0.213 -7.431 6.929 1.00 0.00 N ATOM 586 CA PRO A 46 1.165 -7.094 7.300 1.00 0.00 C ATOM 587 C PRO A 46 1.887 -8.259 7.968 1.00 0.00 C ATOM 588 O PRO A 46 1.484 -8.746 9.025 1.00 0.00 O ATOM 589 CB PRO A 46 0.994 -5.935 8.285 1.00 0.00 C ATOM 590 CG PRO A 46 -0.368 -6.122 8.858 1.00 0.00 C ATOM 591 CD PRO A 46 -1.201 -6.720 7.758 1.00 0.00 C ATOM 0 HA PRO A 46 1.772 -6.845 6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.757 -5.961 9.063 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.083 -4.972 7.782 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.339 -6.779 9.727 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.785 -5.172 9.191 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.958 -7.398 8.151 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -1.725 -5.953 7.189 1.00 0.00 H new ATOM 599 N PRO A 47 2.980 -8.718 7.340 1.00 0.00 N ATOM 600 CA PRO A 47 3.781 -9.831 7.858 1.00 0.00 C ATOM 601 C PRO A 47 4.546 -9.456 9.122 1.00 0.00 C ATOM 602 O PRO A 47 4.667 -8.278 9.462 1.00 0.00 O ATOM 603 CB PRO A 47 4.754 -10.129 6.714 1.00 0.00 C ATOM 604 CG PRO A 47 4.863 -8.846 5.965 1.00 0.00 C ATOM 605 CD PRO A 47 3.517 -8.185 6.077 1.00 0.00 C ATOM 0 HA PRO A 47 3.161 -10.681 8.143 1.00 0.00 H new ATOM 0 HB2 PRO A 47 5.724 -10.450 7.093 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.381 -10.930 6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.645 -8.214 6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.125 -9.024 4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.604 -7.099 6.104 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.876 -8.433 5.231 1.00 0.00 H new ATOM 613 N LYS A 48 5.061 -10.464 9.817 1.00 0.00 N ATOM 614 CA LYS A 48 5.817 -10.241 11.044 1.00 0.00 C ATOM 615 C LYS A 48 6.963 -9.263 10.808 1.00 0.00 C ATOM 616 O LYS A 48 7.302 -8.466 11.683 1.00 0.00 O ATOM 617 CB LYS A 48 6.365 -11.566 11.578 1.00 0.00 C ATOM 618 CG LYS A 48 7.477 -12.152 10.725 1.00 0.00 C ATOM 619 CD LYS A 48 8.843 -11.668 11.180 1.00 0.00 C ATOM 620 CE LYS A 48 9.962 -12.352 10.409 1.00 0.00 C ATOM 621 NZ LYS A 48 10.307 -13.678 10.993 1.00 0.00 N ATOM 0 H LYS A 48 4.969 -11.444 9.551 1.00 0.00 H new ATOM 0 HA LYS A 48 5.142 -9.810 11.783 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.737 -11.414 12.591 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.550 -12.287 11.643 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.440 -13.240 10.775 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.321 -11.876 9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.912 -10.589 11.043 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.963 -11.862 12.246 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.661 -12.480 9.369 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.846 -11.714 10.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.073 -14.112 10.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.618 -13.553 11.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.471 -14.296 10.970 1.00 0.00 H new ATOM 635 N SER A 49 7.554 -9.327 9.619 1.00 0.00 N ATOM 636 CA SER A 49 8.663 -8.448 9.269 1.00 0.00 C ATOM 637 C SER A 49 8.208 -6.993 9.217 1.00 0.00 C ATOM 638 O SER A 49 8.998 -6.076 9.446 1.00 0.00 O ATOM 639 CB SER A 49 9.259 -8.857 7.920 1.00 0.00 C ATOM 640 OG SER A 49 8.306 -8.721 6.880 1.00 0.00 O ATOM 0 H SER A 49 7.283 -9.978 8.882 1.00 0.00 H new ATOM 0 HA SER A 49 9.427 -8.543 10.040 1.00 0.00 H new ATOM 0 HB2 SER A 49 10.131 -8.240 7.702 1.00 0.00 H new ATOM 0 HB3 SER A 49 9.604 -9.890 7.969 1.00 0.00 H new ATOM 0 HG SER A 49 8.711 -8.987 6.028 1.00 0.00 H new ATOM 646 N CYS A 50 6.931 -6.790 8.914 1.00 0.00 N ATOM 647 CA CYS A 50 6.369 -5.446 8.831 1.00 0.00 C ATOM 648 C CYS A 50 5.805 -5.009 10.179 1.00 0.00 C ATOM 649 O CYS A 50 5.188 -5.801 10.890 1.00 0.00 O ATOM 650 CB CYS A 50 5.274 -5.394 7.764 1.00 0.00 C ATOM 651 SG CYS A 50 5.872 -5.660 6.079 1.00 0.00 S ATOM 0 H CYS A 50 6.265 -7.538 8.722 1.00 0.00 H new ATOM 0 HA CYS A 50 7.169 -4.760 8.553 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.521 -6.148 7.994 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.779 -4.424 7.814 1.00 0.00 H new ATOM 0 HG CYS A 50 6.757 -4.754 5.785 1.00 0.00 H new ATOM 657 N GLN A 51 6.022 -3.743 10.522 1.00 0.00 N ATOM 658 CA GLN A 51 5.536 -3.201 11.786 1.00 0.00 C ATOM 659 C GLN A 51 4.044 -2.894 11.709 1.00 0.00 C ATOM 660 O GLN A 51 3.603 -2.112 10.867 1.00 0.00 O ATOM 661 CB GLN A 51 6.311 -1.935 12.153 1.00 0.00 C ATOM 662 CG GLN A 51 6.378 -1.675 13.650 1.00 0.00 C ATOM 663 CD GLN A 51 5.044 -1.886 14.339 1.00 0.00 C ATOM 664 OE1 GLN A 51 4.708 -3.002 14.737 1.00 0.00 O ATOM 665 NE2 GLN A 51 4.276 -0.813 14.483 1.00 0.00 N ATOM 0 H GLN A 51 6.530 -3.074 9.943 1.00 0.00 H new ATOM 0 HA GLN A 51 5.694 -3.952 12.560 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.325 -2.013 11.760 1.00 0.00 H new ATOM 0 HB3 GLN A 51 5.845 -1.079 11.664 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.122 -2.335 14.097 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.714 -0.653 13.823 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.595 0.092 14.138 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.367 -0.894 14.939 1.00 0.00 H new ATOM 674 N VAL A 52 3.271 -3.516 12.594 1.00 0.00 N ATOM 675 CA VAL A 52 1.828 -3.308 12.627 1.00 0.00 C ATOM 676 C VAL A 52 1.440 -2.322 13.723 1.00 0.00 C ATOM 677 O VAL A 52 1.880 -2.445 14.866 1.00 0.00 O ATOM 678 CB VAL A 52 1.076 -4.633 12.853 1.00 0.00 C ATOM 679 CG1 VAL A 52 -0.423 -4.387 12.946 1.00 0.00 C ATOM 680 CG2 VAL A 52 1.394 -5.622 11.742 1.00 0.00 C ATOM 0 H VAL A 52 3.620 -4.168 13.297 1.00 0.00 H new ATOM 0 HA VAL A 52 1.544 -2.898 11.658 1.00 0.00 H new ATOM 0 HB VAL A 52 1.409 -5.063 13.798 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.938 -5.334 13.106 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.631 -3.716 13.780 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.776 -3.934 12.019 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.854 -6.553 11.918 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.090 -5.202 10.783 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.466 -5.821 11.728 1.00 0.00 H new ATOM 690 N GLU A 53 0.612 -1.345 13.366 1.00 0.00 N ATOM 691 CA GLU A 53 0.165 -0.338 14.321 1.00 0.00 C ATOM 692 C GLU A 53 -1.101 -0.794 15.040 1.00 0.00 C ATOM 693 O GLU A 53 -1.728 -1.778 14.652 1.00 0.00 O ATOM 694 CB GLU A 53 -0.091 0.993 13.610 1.00 0.00 C ATOM 695 CG GLU A 53 0.126 2.208 14.495 1.00 0.00 C ATOM 696 CD GLU A 53 -1.135 2.634 15.221 1.00 0.00 C ATOM 697 OE1 GLU A 53 -2.233 2.475 14.648 1.00 0.00 O ATOM 698 OE2 GLU A 53 -1.023 3.127 16.364 1.00 0.00 O ATOM 0 H GLU A 53 0.238 -1.230 12.424 1.00 0.00 H new ATOM 0 HA GLU A 53 0.953 -0.201 15.061 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.566 1.064 12.743 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.115 1.004 13.236 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.904 1.986 15.226 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.487 3.037 13.886 1.00 0.00 H new ATOM 705 N ASN A 54 -1.470 -0.071 16.093 1.00 0.00 N ATOM 706 CA ASN A 54 -2.661 -0.401 16.868 1.00 0.00 C ATOM 707 C ASN A 54 -3.888 -0.496 15.967 1.00 0.00 C ATOM 708 O ASN A 54 -4.386 0.513 15.470 1.00 0.00 O ATOM 709 CB ASN A 54 -2.893 0.649 17.957 1.00 0.00 C ATOM 710 CG ASN A 54 -4.125 0.353 18.791 1.00 0.00 C ATOM 711 OD1 ASN A 54 -4.362 -0.789 19.185 1.00 0.00 O ATOM 712 ND2 ASN A 54 -4.916 1.384 19.064 1.00 0.00 N ATOM 0 H ASN A 54 -0.962 0.747 16.429 1.00 0.00 H new ATOM 0 HA ASN A 54 -2.502 -1.372 17.337 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -2.019 0.694 18.607 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -2.997 1.631 17.495 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.759 1.246 19.621 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -4.680 2.314 18.717 1.00 0.00 H new ATOM 719 N GLY A 55 -4.371 -1.718 15.761 1.00 0.00 N ATOM 720 CA GLY A 55 -5.536 -1.923 14.920 1.00 0.00 C ATOM 721 C GLY A 55 -5.371 -1.313 13.542 1.00 0.00 C ATOM 722 O GLY A 55 -6.351 -1.108 12.825 1.00 0.00 O ATOM 0 H GLY A 55 -3.976 -2.569 16.161 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.725 -2.992 14.821 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.411 -1.488 15.404 1.00 0.00 H new ATOM 726 N ARG A 56 -4.129 -1.023 13.170 1.00 0.00 N ATOM 727 CA ARG A 56 -3.839 -0.430 11.870 1.00 0.00 C ATOM 728 C ARG A 56 -2.397 -0.708 11.455 1.00 0.00 C ATOM 729 O ARG A 56 -1.569 -1.103 12.276 1.00 0.00 O ATOM 730 CB ARG A 56 -4.090 1.078 11.905 1.00 0.00 C ATOM 731 CG ARG A 56 -4.528 1.655 10.569 1.00 0.00 C ATOM 732 CD ARG A 56 -4.839 3.139 10.678 1.00 0.00 C ATOM 733 NE ARG A 56 -5.580 3.629 9.518 1.00 0.00 N ATOM 734 CZ ARG A 56 -6.355 4.708 9.544 1.00 0.00 C ATOM 735 NH1 ARG A 56 -6.491 5.404 10.663 1.00 0.00 N ATOM 736 NH2 ARG A 56 -6.997 5.091 8.447 1.00 0.00 N ATOM 0 H ARG A 56 -3.307 -1.189 13.751 1.00 0.00 H new ATOM 0 HA ARG A 56 -4.504 -0.884 11.135 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.854 1.293 12.652 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -3.179 1.582 12.227 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.742 1.500 9.830 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.410 1.123 10.213 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.419 3.323 11.583 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.909 3.698 10.777 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.498 3.115 8.641 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.000 5.112 11.508 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.087 6.232 10.679 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.895 4.557 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.592 5.919 8.467 1.00 0.00 H new ATOM 750 N VAL A 57 -2.104 -0.498 10.176 1.00 0.00 N ATOM 751 CA VAL A 57 -0.762 -0.724 9.652 1.00 0.00 C ATOM 752 C VAL A 57 -0.375 0.356 8.648 1.00 0.00 C ATOM 753 O VAL A 57 -1.175 0.741 7.796 1.00 0.00 O ATOM 754 CB VAL A 57 -0.650 -2.103 8.975 1.00 0.00 C ATOM 755 CG1 VAL A 57 -1.567 -2.180 7.764 1.00 0.00 C ATOM 756 CG2 VAL A 57 0.792 -2.387 8.580 1.00 0.00 C ATOM 0 H VAL A 57 -2.778 -0.172 9.483 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.080 -0.687 10.501 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.965 -2.865 9.688 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.474 -3.161 7.299 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.599 -2.024 8.078 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.286 -1.410 7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.853 -3.365 8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.136 -1.622 7.884 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.422 -2.377 9.470 1.00 0.00 H new ATOM 766 N ILE A 58 0.858 0.840 8.755 1.00 0.00 N ATOM 767 CA ILE A 58 1.353 1.875 7.855 1.00 0.00 C ATOM 768 C ILE A 58 1.875 1.270 6.556 1.00 0.00 C ATOM 769 O ILE A 58 2.704 0.361 6.572 1.00 0.00 O ATOM 770 CB ILE A 58 2.474 2.701 8.511 1.00 0.00 C ATOM 771 CG1 ILE A 58 1.986 3.310 9.827 1.00 0.00 C ATOM 772 CG2 ILE A 58 2.953 3.791 7.563 1.00 0.00 C ATOM 773 CD1 ILE A 58 3.106 3.806 10.716 1.00 0.00 C ATOM 0 H ILE A 58 1.532 0.532 9.456 1.00 0.00 H new ATOM 0 HA ILE A 58 0.511 2.531 7.634 1.00 0.00 H new ATOM 0 HB ILE A 58 3.313 2.040 8.727 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.314 4.139 9.607 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.405 2.564 10.370 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.746 4.367 8.041 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.335 3.336 6.649 1.00 0.00 H new ATOM 0 HG23 ILE A 58 2.121 4.452 7.319 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.686 4.225 11.631 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.766 2.976 10.967 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.673 4.575 10.192 1.00 0.00 H new ATOM 785 N ALA A 59 1.385 1.783 5.433 1.00 0.00 N ATOM 786 CA ALA A 59 1.804 1.296 4.124 1.00 0.00 C ATOM 787 C ALA A 59 3.142 1.905 3.716 1.00 0.00 C ATOM 788 O ALA A 59 3.510 2.986 4.176 1.00 0.00 O ATOM 789 CB ALA A 59 0.741 1.605 3.080 1.00 0.00 C ATOM 0 H ALA A 59 0.697 2.536 5.403 1.00 0.00 H new ATOM 0 HA ALA A 59 1.930 0.215 4.188 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.068 1.236 2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.194 1.118 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.587 2.683 3.026 1.00 0.00 H new ATOM 795 N CYS A 60 3.866 1.203 2.850 1.00 0.00 N ATOM 796 CA CYS A 60 5.163 1.673 2.380 1.00 0.00 C ATOM 797 C CYS A 60 4.998 2.686 1.250 1.00 0.00 C ATOM 798 O CYS A 60 3.965 2.725 0.582 1.00 0.00 O ATOM 799 CB CYS A 60 6.014 0.495 1.902 1.00 0.00 C ATOM 800 SG CYS A 60 7.724 0.942 1.462 1.00 0.00 S ATOM 0 H CYS A 60 3.576 0.306 2.460 1.00 0.00 H new ATOM 0 HA CYS A 60 5.667 2.162 3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.038 -0.263 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 60 5.534 0.042 1.035 1.00 0.00 H new ATOM 0 HG CYS A 60 8.553 0.263 2.198 1.00 0.00 H new ATOM 805 N PHE A 61 6.024 3.505 1.043 1.00 0.00 N ATOM 806 CA PHE A 61 5.994 4.519 -0.004 1.00 0.00 C ATOM 807 C PHE A 61 6.401 3.925 -1.349 1.00 0.00 C ATOM 808 O PHE A 61 5.633 3.951 -2.310 1.00 0.00 O ATOM 809 CB PHE A 61 6.922 5.682 0.355 1.00 0.00 C ATOM 810 CG PHE A 61 6.896 6.800 -0.648 1.00 0.00 C ATOM 811 CD1 PHE A 61 7.509 6.656 -1.882 1.00 0.00 C ATOM 812 CD2 PHE A 61 6.260 7.996 -0.355 1.00 0.00 C ATOM 813 CE1 PHE A 61 7.488 7.684 -2.806 1.00 0.00 C ATOM 814 CE2 PHE A 61 6.235 9.027 -1.275 1.00 0.00 C ATOM 815 CZ PHE A 61 6.849 8.871 -2.502 1.00 0.00 C ATOM 0 H PHE A 61 6.887 3.486 1.587 1.00 0.00 H new ATOM 0 HA PHE A 61 4.973 4.891 -0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.639 6.074 1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 61 7.942 5.308 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.009 5.730 -2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 61 5.778 8.124 0.603 1.00 0.00 H new ATOM 0 HE1 PHE A 61 7.970 7.560 -3.764 1.00 0.00 H new ATOM 0 HE2 PHE A 61 5.736 9.954 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.830 9.675 -3.223 1.00 0.00 H new ATOM 825 N ASP A 62 7.616 3.389 -1.409 1.00 0.00 N ATOM 826 CA ASP A 62 8.127 2.787 -2.634 1.00 0.00 C ATOM 827 C ASP A 62 7.170 1.720 -3.155 1.00 0.00 C ATOM 828 O ASP A 62 6.808 1.717 -4.332 1.00 0.00 O ATOM 829 CB ASP A 62 9.508 2.177 -2.391 1.00 0.00 C ATOM 830 CG ASP A 62 10.623 3.194 -2.533 1.00 0.00 C ATOM 831 OD1 ASP A 62 10.378 4.386 -2.255 1.00 0.00 O ATOM 832 OD2 ASP A 62 11.742 2.798 -2.924 1.00 0.00 O ATOM 0 H ASP A 62 8.265 3.360 -0.623 1.00 0.00 H new ATOM 0 HA ASP A 62 8.213 3.571 -3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.540 1.744 -1.391 1.00 0.00 H new ATOM 0 HB3 ASP A 62 9.671 1.362 -3.096 1.00 0.00 H new ATOM 837 N SER A 63 6.764 0.814 -2.271 1.00 0.00 N ATOM 838 CA SER A 63 5.853 -0.263 -2.643 1.00 0.00 C ATOM 839 C SER A 63 4.785 0.240 -3.609 1.00 0.00 C ATOM 840 O SER A 63 4.477 -0.414 -4.607 1.00 0.00 O ATOM 841 CB SER A 63 5.192 -0.853 -1.396 1.00 0.00 C ATOM 842 OG SER A 63 4.232 0.038 -0.857 1.00 0.00 O ATOM 0 H SER A 63 7.051 0.804 -1.292 1.00 0.00 H new ATOM 0 HA SER A 63 6.432 -1.041 -3.141 1.00 0.00 H new ATOM 0 HB2 SER A 63 4.713 -1.799 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.952 -1.070 -0.646 1.00 0.00 H new ATOM 0 HG SER A 63 3.385 -0.063 -1.340 1.00 0.00 H new ATOM 848 N LEU A 64 4.222 1.404 -3.306 1.00 0.00 N ATOM 849 CA LEU A 64 3.188 1.996 -4.147 1.00 0.00 C ATOM 850 C LEU A 64 3.570 1.912 -5.621 1.00 0.00 C ATOM 851 O LEU A 64 2.745 1.572 -6.469 1.00 0.00 O ATOM 852 CB LEU A 64 2.954 3.455 -3.751 1.00 0.00 C ATOM 853 CG LEU A 64 2.418 3.690 -2.339 1.00 0.00 C ATOM 854 CD1 LEU A 64 2.373 5.178 -2.025 1.00 0.00 C ATOM 855 CD2 LEU A 64 1.038 3.068 -2.182 1.00 0.00 C ATOM 0 H LEU A 64 4.464 1.957 -2.484 1.00 0.00 H new ATOM 0 HA LEU A 64 2.267 1.433 -3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 64 3.896 3.994 -3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.254 3.896 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 64 3.094 3.211 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.989 5.325 -1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.378 5.595 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.720 5.681 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.672 3.245 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.352 3.518 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.100 1.995 -2.363 1.00 0.00 H new ATOM 867 N LYS A 65 4.827 2.222 -5.920 1.00 0.00 N ATOM 868 CA LYS A 65 5.321 2.179 -7.291 1.00 0.00 C ATOM 869 C LYS A 65 5.346 0.747 -7.815 1.00 0.00 C ATOM 870 O LYS A 65 5.183 0.511 -9.012 1.00 0.00 O ATOM 871 CB LYS A 65 6.723 2.786 -7.369 1.00 0.00 C ATOM 872 CG LYS A 65 6.725 4.302 -7.468 1.00 0.00 C ATOM 873 CD LYS A 65 6.246 4.772 -8.831 1.00 0.00 C ATOM 874 CE LYS A 65 7.374 4.765 -9.851 1.00 0.00 C ATOM 875 NZ LYS A 65 6.889 5.107 -11.217 1.00 0.00 N ATOM 0 H LYS A 65 5.523 2.506 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 65 4.644 2.764 -7.913 1.00 0.00 H new ATOM 0 HB2 LYS A 65 7.289 2.487 -6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.241 2.373 -8.235 1.00 0.00 H new ATOM 0 HG2 LYS A 65 6.083 4.719 -6.692 1.00 0.00 H new ATOM 0 HG3 LYS A 65 7.732 4.678 -7.285 1.00 0.00 H new ATOM 0 HD2 LYS A 65 5.438 4.127 -9.176 1.00 0.00 H new ATOM 0 HD3 LYS A 65 5.836 5.779 -8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.141 5.478 -9.549 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.842 3.781 -9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.688 5.091 -11.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 6.175 4.412 -11.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 6.465 6.057 -11.207 1.00 0.00 H new ATOM 889 N GLY A 66 5.549 -0.206 -6.911 1.00 0.00 N ATOM 890 CA GLY A 66 5.590 -1.603 -7.302 1.00 0.00 C ATOM 891 C GLY A 66 6.960 -2.221 -7.104 1.00 0.00 C ATOM 892 O GLY A 66 7.106 -3.443 -7.124 1.00 0.00 O ATOM 0 H GLY A 66 5.686 -0.036 -5.915 1.00 0.00 H new ATOM 0 HA2 GLY A 66 4.856 -2.161 -6.721 1.00 0.00 H new ATOM 0 HA3 GLY A 66 5.303 -1.692 -8.350 1.00 0.00 H new ATOM 896 N ARG A 67 7.967 -1.375 -6.913 1.00 0.00 N ATOM 897 CA ARG A 67 9.333 -1.845 -6.714 1.00 0.00 C ATOM 898 C ARG A 67 9.966 -1.175 -5.498 1.00 0.00 C ATOM 899 O ARG A 67 10.299 0.010 -5.533 1.00 0.00 O ATOM 900 CB ARG A 67 10.177 -1.569 -7.960 1.00 0.00 C ATOM 901 CG ARG A 67 11.408 -2.453 -8.069 1.00 0.00 C ATOM 902 CD ARG A 67 12.566 -1.899 -7.255 1.00 0.00 C ATOM 903 NE ARG A 67 13.787 -2.679 -7.437 1.00 0.00 N ATOM 904 CZ ARG A 67 14.041 -3.809 -6.786 1.00 0.00 C ATOM 905 NH1 ARG A 67 13.163 -4.288 -5.915 1.00 0.00 N ATOM 906 NH2 ARG A 67 15.174 -4.463 -7.006 1.00 0.00 N ATOM 0 H ARG A 67 7.863 -0.361 -6.892 1.00 0.00 H new ATOM 0 HA ARG A 67 9.299 -2.920 -6.538 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.559 -1.711 -8.846 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.489 -0.525 -7.953 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.167 -3.458 -7.723 1.00 0.00 H new ATOM 0 HG3 ARG A 67 11.705 -2.538 -9.114 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.750 -0.865 -7.545 1.00 0.00 H new ATOM 0 HD3 ARG A 67 12.295 -1.891 -6.199 1.00 0.00 H new ATOM 0 HE ARG A 67 14.483 -2.338 -8.100 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.290 -3.789 -5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.360 -5.156 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 67 15.852 -4.098 -7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 67 15.368 -5.330 -6.505 1.00 0.00 H new ATOM 920 N CYS A 68 10.129 -1.940 -4.425 1.00 0.00 N ATOM 921 CA CYS A 68 10.722 -1.422 -3.198 1.00 0.00 C ATOM 922 C CYS A 68 12.189 -1.827 -3.088 1.00 0.00 C ATOM 923 O CYS A 68 12.573 -2.923 -3.497 1.00 0.00 O ATOM 924 CB CYS A 68 9.948 -1.930 -1.979 1.00 0.00 C ATOM 925 SG CYS A 68 10.513 -1.228 -0.395 1.00 0.00 S ATOM 0 H CYS A 68 9.858 -2.922 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 68 10.666 -0.334 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 68 8.891 -1.698 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 68 10.033 -3.016 -1.934 1.00 0.00 H new ATOM 0 HG CYS A 68 9.558 -0.520 0.131 1.00 0.00 H new ATOM 930 N SER A 69 13.004 -0.935 -2.534 1.00 0.00 N ATOM 931 CA SER A 69 14.429 -1.198 -2.374 1.00 0.00 C ATOM 932 C SER A 69 14.732 -1.709 -0.969 1.00 0.00 C ATOM 933 O SER A 69 15.318 -2.779 -0.799 1.00 0.00 O ATOM 934 CB SER A 69 15.237 0.071 -2.653 1.00 0.00 C ATOM 935 OG SER A 69 15.132 0.453 -4.014 1.00 0.00 O ATOM 0 H SER A 69 12.702 -0.024 -2.189 1.00 0.00 H new ATOM 0 HA SER A 69 14.715 -1.967 -3.091 1.00 0.00 H new ATOM 0 HB2 SER A 69 14.880 0.881 -2.016 1.00 0.00 H new ATOM 0 HB3 SER A 69 16.284 -0.097 -2.399 1.00 0.00 H new ATOM 0 HG SER A 69 15.656 1.267 -4.167 1.00 0.00 H new ATOM 941 N ARG A 70 14.330 -0.936 0.035 1.00 0.00 N ATOM 942 CA ARG A 70 14.559 -1.309 1.425 1.00 0.00 C ATOM 943 C ARG A 70 14.481 -2.823 1.602 1.00 0.00 C ATOM 944 O ARG A 70 13.473 -3.444 1.269 1.00 0.00 O ATOM 945 CB ARG A 70 13.537 -0.625 2.334 1.00 0.00 C ATOM 946 CG ARG A 70 13.910 0.801 2.705 1.00 0.00 C ATOM 947 CD ARG A 70 13.379 1.176 4.080 1.00 0.00 C ATOM 948 NE ARG A 70 14.339 0.875 5.138 1.00 0.00 N ATOM 949 CZ ARG A 70 15.326 1.692 5.489 1.00 0.00 C ATOM 950 NH1 ARG A 70 15.482 2.854 4.870 1.00 0.00 N ATOM 951 NH2 ARG A 70 16.160 1.347 6.462 1.00 0.00 N ATOM 0 H ARG A 70 13.844 -0.048 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 70 15.560 -0.979 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 70 12.567 -0.620 1.837 1.00 0.00 H new ATOM 0 HB3 ARG A 70 13.425 -1.211 3.246 1.00 0.00 H new ATOM 0 HG2 ARG A 70 14.994 0.910 2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 70 13.510 1.488 1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 70 13.140 2.239 4.099 1.00 0.00 H new ATOM 0 HD3 ARG A 70 12.450 0.638 4.269 1.00 0.00 H new ATOM 0 HE ARG A 70 14.247 -0.011 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.843 3.123 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.241 3.479 5.142 1.00 0.00 H new ATOM 0 HH21 ARG A 70 16.043 0.454 6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 70 16.918 1.975 6.731 1.00 0.00 H new ATOM 965 N GLU A 71 15.552 -3.408 2.128 1.00 0.00 N ATOM 966 CA GLU A 71 15.604 -4.849 2.348 1.00 0.00 C ATOM 967 C GLU A 71 14.632 -5.267 3.447 1.00 0.00 C ATOM 968 O GLU A 71 13.660 -5.977 3.193 1.00 0.00 O ATOM 969 CB GLU A 71 17.025 -5.280 2.717 1.00 0.00 C ATOM 970 CG GLU A 71 18.015 -5.161 1.570 1.00 0.00 C ATOM 971 CD GLU A 71 17.957 -6.345 0.625 1.00 0.00 C ATOM 972 OE1 GLU A 71 16.854 -6.653 0.127 1.00 0.00 O ATOM 973 OE2 GLU A 71 19.014 -6.964 0.382 1.00 0.00 O ATOM 0 H GLU A 71 16.395 -2.907 2.410 1.00 0.00 H new ATOM 0 HA GLU A 71 15.312 -5.343 1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 71 17.375 -4.673 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 71 17.004 -6.314 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 71 17.812 -4.246 1.013 1.00 0.00 H new ATOM 0 HG3 GLU A 71 19.024 -5.072 1.973 1.00 0.00 H new ATOM 980 N ASN A 72 14.904 -4.822 4.670 1.00 0.00 N ATOM 981 CA ASN A 72 14.055 -5.151 5.809 1.00 0.00 C ATOM 982 C ASN A 72 12.980 -4.087 6.011 1.00 0.00 C ATOM 983 O ASN A 72 12.621 -3.759 7.142 1.00 0.00 O ATOM 984 CB ASN A 72 14.898 -5.287 7.078 1.00 0.00 C ATOM 985 CG ASN A 72 16.032 -6.282 6.915 1.00 0.00 C ATOM 986 OD1 ASN A 72 17.196 -5.956 7.145 1.00 0.00 O ATOM 987 ND2 ASN A 72 15.695 -7.502 6.515 1.00 0.00 N ATOM 0 H ASN A 72 15.705 -4.233 4.897 1.00 0.00 H new ATOM 0 HA ASN A 72 13.566 -6.103 5.603 1.00 0.00 H new ATOM 0 HB2 ASN A 72 15.308 -4.313 7.344 1.00 0.00 H new ATOM 0 HB3 ASN A 72 14.259 -5.600 7.904 1.00 0.00 H new ATOM 0 HD21 ASN A 72 16.414 -8.214 6.387 1.00 0.00 H new ATOM 0 HD22 ASN A 72 14.717 -7.728 6.336 1.00 0.00 H new ATOM 994 N CYS A 73 12.471 -3.551 4.907 1.00 0.00 N ATOM 995 CA CYS A 73 11.437 -2.524 4.961 1.00 0.00 C ATOM 996 C CYS A 73 10.374 -2.877 5.998 1.00 0.00 C ATOM 997 O CYS A 73 9.643 -3.856 5.846 1.00 0.00 O ATOM 998 CB CYS A 73 10.788 -2.352 3.587 1.00 0.00 C ATOM 999 SG CYS A 73 9.661 -0.925 3.471 1.00 0.00 S ATOM 0 H CYS A 73 12.758 -3.811 3.963 1.00 0.00 H new ATOM 0 HA CYS A 73 11.907 -1.585 5.253 1.00 0.00 H new ATOM 0 HB2 CYS A 73 11.572 -2.244 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 73 10.235 -3.259 3.342 1.00 0.00 H new ATOM 0 HG CYS A 73 9.637 -0.297 4.609 1.00 0.00 H new ATOM 1004 N LYS A 74 10.293 -2.071 7.052 1.00 0.00 N ATOM 1005 CA LYS A 74 9.319 -2.295 8.113 1.00 0.00 C ATOM 1006 C LYS A 74 7.969 -1.685 7.751 1.00 0.00 C ATOM 1007 O LYS A 74 7.247 -1.192 8.618 1.00 0.00 O ATOM 1008 CB LYS A 74 9.823 -1.699 9.430 1.00 0.00 C ATOM 1009 CG LYS A 74 10.060 -0.200 9.367 1.00 0.00 C ATOM 1010 CD LYS A 74 10.341 0.378 10.744 1.00 0.00 C ATOM 1011 CE LYS A 74 10.339 1.899 10.721 1.00 0.00 C ATOM 1012 NZ LYS A 74 8.965 2.450 10.566 1.00 0.00 N ATOM 0 H LYS A 74 10.891 -1.257 7.194 1.00 0.00 H new ATOM 0 HA LYS A 74 9.191 -3.371 8.233 1.00 0.00 H new ATOM 0 HB2 LYS A 74 9.098 -1.911 10.216 1.00 0.00 H new ATOM 0 HB3 LYS A 74 10.753 -2.194 9.711 1.00 0.00 H new ATOM 0 HG2 LYS A 74 10.900 0.009 8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 74 9.186 0.290 8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 74 9.590 0.023 11.449 1.00 0.00 H new ATOM 0 HD3 LYS A 74 11.307 0.020 11.100 1.00 0.00 H new ATOM 0 HE2 LYS A 74 10.780 2.277 11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 74 10.966 2.251 9.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 8.821 3.222 11.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 8.844 2.815 9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 8.268 1.699 10.741 1.00 0.00 H new ATOM 1026 N TYR A 75 7.634 -1.724 6.466 1.00 0.00 N ATOM 1027 CA TYR A 75 6.370 -1.174 5.989 1.00 0.00 C ATOM 1028 C TYR A 75 5.626 -2.188 5.125 1.00 0.00 C ATOM 1029 O TYR A 75 6.237 -2.934 4.358 1.00 0.00 O ATOM 1030 CB TYR A 75 6.616 0.109 5.193 1.00 0.00 C ATOM 1031 CG TYR A 75 7.069 1.273 6.045 1.00 0.00 C ATOM 1032 CD1 TYR A 75 8.387 1.376 6.470 1.00 0.00 C ATOM 1033 CD2 TYR A 75 6.178 2.269 6.425 1.00 0.00 C ATOM 1034 CE1 TYR A 75 8.805 2.438 7.249 1.00 0.00 C ATOM 1035 CE2 TYR A 75 6.587 3.335 7.202 1.00 0.00 C ATOM 1036 CZ TYR A 75 7.902 3.415 7.612 1.00 0.00 C ATOM 1037 OH TYR A 75 8.313 4.474 8.388 1.00 0.00 O ATOM 0 H TYR A 75 8.220 -2.130 5.736 1.00 0.00 H new ATOM 0 HA TYR A 75 5.753 -0.942 6.857 1.00 0.00 H new ATOM 0 HB2 TYR A 75 7.369 -0.086 4.429 1.00 0.00 H new ATOM 0 HB3 TYR A 75 5.699 0.385 4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.097 0.613 6.187 1.00 0.00 H new ATOM 0 HD2 TYR A 75 5.148 2.209 6.107 1.00 0.00 H new ATOM 0 HE1 TYR A 75 9.834 2.503 7.572 1.00 0.00 H new ATOM 0 HE2 TYR A 75 5.882 4.102 7.487 1.00 0.00 H new ATOM 0 HH TYR A 75 7.555 5.073 8.553 1.00 0.00 H new ATOM 1047 N LEU A 76 4.305 -2.209 5.255 1.00 0.00 N ATOM 1048 CA LEU A 76 3.475 -3.130 4.486 1.00 0.00 C ATOM 1049 C LEU A 76 3.239 -2.602 3.075 1.00 0.00 C ATOM 1050 O LEU A 76 3.134 -1.393 2.862 1.00 0.00 O ATOM 1051 CB LEU A 76 2.135 -3.351 5.191 1.00 0.00 C ATOM 1052 CG LEU A 76 1.058 -4.068 4.377 1.00 0.00 C ATOM 1053 CD1 LEU A 76 1.415 -5.535 4.195 1.00 0.00 C ATOM 1054 CD2 LEU A 76 -0.300 -3.927 5.048 1.00 0.00 C ATOM 0 H LEU A 76 3.785 -1.599 5.886 1.00 0.00 H new ATOM 0 HA LEU A 76 4.002 -4.081 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 76 2.316 -3.924 6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 76 1.744 -2.381 5.498 1.00 0.00 H new ATOM 0 HG LEU A 76 1.004 -3.603 3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 76 0.637 -6.029 3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 76 2.367 -5.615 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 76 1.497 -6.013 5.171 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -1.054 -4.444 4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.260 -4.365 6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -0.560 -2.871 5.126 1.00 0.00 H new ATOM 1066 N HIS A 77 3.154 -3.515 2.113 1.00 0.00 N ATOM 1067 CA HIS A 77 2.927 -3.142 0.721 1.00 0.00 C ATOM 1068 C HIS A 77 1.506 -3.490 0.290 1.00 0.00 C ATOM 1069 O HIS A 77 1.186 -4.642 -0.005 1.00 0.00 O ATOM 1070 CB HIS A 77 3.936 -3.844 -0.188 1.00 0.00 C ATOM 1071 CG HIS A 77 5.360 -3.487 0.108 1.00 0.00 C ATOM 1072 ND1 HIS A 77 5.918 -2.898 1.192 1.00 0.00 N flip ATOM 1073 CD2 HIS A 77 6.395 -3.731 -0.769 1.00 0.00 C flip ATOM 1074 CE1 HIS A 77 7.267 -2.800 0.952 1.00 0.00 C flip ATOM 1075 NE2 HIS A 77 7.529 -3.310 -0.238 1.00 0.00 N flip ATOM 0 H HIS A 77 3.239 -4.519 2.272 1.00 0.00 H new ATOM 0 HA HIS A 77 3.060 -2.064 0.633 1.00 0.00 H new ATOM 0 HB2 HIS A 77 3.813 -4.922 -0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 77 3.715 -3.592 -1.225 1.00 0.00 H new ATOM 0 HD2 HIS A 77 6.295 -4.194 -1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 77 7.995 -2.375 1.627 1.00 0.00 H new ATOM 0 HE2 HIS A 77 8.450 -3.369 -0.673 1.00 0.00 H new ATOM 1083 N PRO A 78 0.632 -2.474 0.253 1.00 0.00 N ATOM 1084 CA PRO A 78 -0.769 -2.648 -0.141 1.00 0.00 C ATOM 1085 C PRO A 78 -0.919 -2.961 -1.626 1.00 0.00 C ATOM 1086 O PRO A 78 -0.166 -2.471 -2.468 1.00 0.00 O ATOM 1087 CB PRO A 78 -1.401 -1.293 0.186 1.00 0.00 C ATOM 1088 CG PRO A 78 -0.272 -0.324 0.125 1.00 0.00 C ATOM 1089 CD PRO A 78 0.944 -1.075 0.591 1.00 0.00 C ATOM 0 HA PRO A 78 -1.236 -3.487 0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 78 -2.182 -1.037 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 78 -1.864 -1.300 1.173 1.00 0.00 H new ATOM 0 HG2 PRO A 78 -0.134 0.051 -0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 78 -0.465 0.540 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 78 1.847 -0.731 0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 78 1.109 -0.947 1.661 1.00 0.00 H new ATOM 1097 N PRO A 79 -1.916 -3.796 -1.958 1.00 0.00 N ATOM 1098 CA PRO A 79 -2.188 -4.192 -3.343 1.00 0.00 C ATOM 1099 C PRO A 79 -2.743 -3.041 -4.176 1.00 0.00 C ATOM 1100 O PRO A 79 -3.048 -1.970 -3.650 1.00 0.00 O ATOM 1101 CB PRO A 79 -3.235 -5.299 -3.196 1.00 0.00 C ATOM 1102 CG PRO A 79 -3.907 -5.015 -1.897 1.00 0.00 C ATOM 1103 CD PRO A 79 -2.852 -4.417 -1.007 1.00 0.00 C ATOM 0 HA PRO A 79 -1.283 -4.508 -3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -3.947 -5.283 -4.022 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -2.771 -6.285 -3.194 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -4.741 -4.326 -2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -4.314 -5.927 -1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -3.274 -3.683 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -2.362 -5.177 -0.399 1.00 0.00 H new ATOM 1111 N THR A 80 -2.873 -3.270 -5.479 1.00 0.00 N ATOM 1112 CA THR A 80 -3.391 -2.252 -6.385 1.00 0.00 C ATOM 1113 C THR A 80 -4.842 -1.914 -6.061 1.00 0.00 C ATOM 1114 O THR A 80 -5.218 -0.743 -5.997 1.00 0.00 O ATOM 1115 CB THR A 80 -3.298 -2.708 -7.854 1.00 0.00 C ATOM 1116 OG1 THR A 80 -1.981 -3.195 -8.133 1.00 0.00 O ATOM 1117 CG2 THR A 80 -3.631 -1.562 -8.798 1.00 0.00 C ATOM 0 H THR A 80 -2.627 -4.151 -5.930 1.00 0.00 H new ATOM 0 HA THR A 80 -2.775 -1.364 -6.248 1.00 0.00 H new ATOM 0 HB THR A 80 -4.021 -3.508 -8.010 1.00 0.00 H new ATOM 0 HG1 THR A 80 -1.930 -3.484 -9.068 1.00 0.00 H new ATOM 0 HG21 THR A 80 -3.559 -1.907 -9.829 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.645 -1.212 -8.603 1.00 0.00 H new ATOM 0 HG23 THR A 80 -2.928 -0.744 -8.639 1.00 0.00 H new ATOM 1125 N HIS A 81 -5.654 -2.947 -5.856 1.00 0.00 N ATOM 1126 CA HIS A 81 -7.064 -2.759 -5.537 1.00 0.00 C ATOM 1127 C HIS A 81 -7.229 -1.902 -4.285 1.00 0.00 C ATOM 1128 O HIS A 81 -8.210 -1.171 -4.144 1.00 0.00 O ATOM 1129 CB HIS A 81 -7.749 -4.111 -5.337 1.00 0.00 C ATOM 1130 CG HIS A 81 -7.147 -4.930 -4.237 1.00 0.00 C ATOM 1131 ND1 HIS A 81 -7.413 -4.963 -2.910 1.00 0.00 N flip ATOM 1132 CD2 HIS A 81 -6.141 -5.849 -4.447 1.00 0.00 C flip ATOM 1133 CE1 HIS A 81 -6.573 -5.892 -2.349 1.00 0.00 C flip ATOM 1134 NE2 HIS A 81 -5.816 -6.413 -3.297 1.00 0.00 N flip ATOM 0 H HIS A 81 -5.359 -3.922 -5.905 1.00 0.00 H new ATOM 0 HA HIS A 81 -7.534 -2.243 -6.374 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -8.804 -3.946 -5.120 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -7.699 -4.676 -6.268 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -5.689 -6.073 -5.402 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -6.537 -6.154 -1.302 1.00 0.00 H new ATOM 0 HE2 HIS A 81 -5.102 -7.129 -3.164 1.00 0.00 H new ATOM 1142 N LEU A 82 -6.262 -1.997 -3.379 1.00 0.00 N ATOM 1143 CA LEU A 82 -6.300 -1.231 -2.137 1.00 0.00 C ATOM 1144 C LEU A 82 -5.698 0.157 -2.335 1.00 0.00 C ATOM 1145 O LEU A 82 -6.221 1.150 -1.830 1.00 0.00 O ATOM 1146 CB LEU A 82 -5.544 -1.974 -1.034 1.00 0.00 C ATOM 1147 CG LEU A 82 -6.315 -3.089 -0.327 1.00 0.00 C ATOM 1148 CD1 LEU A 82 -5.428 -3.789 0.692 1.00 0.00 C ATOM 1149 CD2 LEU A 82 -7.564 -2.533 0.343 1.00 0.00 C ATOM 0 H LEU A 82 -5.443 -2.596 -3.480 1.00 0.00 H new ATOM 0 HA LEU A 82 -7.343 -1.116 -1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -4.640 -2.402 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -5.227 -1.248 -0.286 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.623 -3.821 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -5.994 -4.579 1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -4.565 -4.222 0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -5.089 -3.068 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.100 -3.341 0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -7.278 -1.780 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.209 -2.079 -0.409 1.00 0.00 H new ATOM 1161 N LYS A 83 -4.596 0.218 -3.076 1.00 0.00 N ATOM 1162 CA LYS A 83 -3.924 1.484 -3.345 1.00 0.00 C ATOM 1163 C LYS A 83 -4.936 2.616 -3.492 1.00 0.00 C ATOM 1164 O LYS A 83 -4.753 3.702 -2.939 1.00 0.00 O ATOM 1165 CB LYS A 83 -3.076 1.375 -4.614 1.00 0.00 C ATOM 1166 CG LYS A 83 -1.682 0.826 -4.369 1.00 0.00 C ATOM 1167 CD LYS A 83 -0.926 0.619 -5.671 1.00 0.00 C ATOM 1168 CE LYS A 83 0.065 -0.529 -5.564 1.00 0.00 C ATOM 1169 NZ LYS A 83 1.012 -0.553 -6.713 1.00 0.00 N ATOM 0 H LYS A 83 -4.150 -0.595 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 83 -3.274 1.709 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 83 -3.589 0.733 -5.330 1.00 0.00 H new ATOM 0 HB3 LYS A 83 -2.994 2.361 -5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 83 -1.127 1.513 -3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 83 -1.752 -0.121 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 83 -1.633 0.417 -6.475 1.00 0.00 H new ATOM 0 HD3 LYS A 83 -0.397 1.535 -5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 83 0.625 -0.440 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 83 -0.477 -1.474 -5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 1.395 -1.513 -6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 0.512 -0.275 -7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 1.791 0.112 -6.534 1.00 0.00 H new ATOM 1183 N THR A 84 -6.004 2.356 -4.239 1.00 0.00 N ATOM 1184 CA THR A 84 -7.044 3.353 -4.459 1.00 0.00 C ATOM 1185 C THR A 84 -7.382 4.089 -3.166 1.00 0.00 C ATOM 1186 O THR A 84 -7.257 5.310 -3.087 1.00 0.00 O ATOM 1187 CB THR A 84 -8.327 2.713 -5.022 1.00 0.00 C ATOM 1188 OG1 THR A 84 -8.015 1.928 -6.178 1.00 0.00 O ATOM 1189 CG2 THR A 84 -9.349 3.778 -5.386 1.00 0.00 C ATOM 0 H THR A 84 -6.172 1.463 -4.702 1.00 0.00 H new ATOM 0 HA THR A 84 -6.652 4.063 -5.187 1.00 0.00 H new ATOM 0 HB THR A 84 -8.755 2.071 -4.252 1.00 0.00 H new ATOM 0 HG1 THR A 84 -8.835 1.523 -6.529 1.00 0.00 H new ATOM 0 HG21 THR A 84 -10.246 3.301 -5.781 1.00 0.00 H new ATOM 0 HG22 THR A 84 -9.606 4.355 -4.497 1.00 0.00 H new ATOM 0 HG23 THR A 84 -8.929 4.443 -6.141 1.00 0.00 H new ATOM 1197 N GLN A 85 -7.810 3.336 -2.158 1.00 0.00 N ATOM 1198 CA GLN A 85 -8.166 3.918 -0.869 1.00 0.00 C ATOM 1199 C GLN A 85 -7.160 4.988 -0.458 1.00 0.00 C ATOM 1200 O GLN A 85 -7.533 6.123 -0.156 1.00 0.00 O ATOM 1201 CB GLN A 85 -8.237 2.830 0.204 1.00 0.00 C ATOM 1202 CG GLN A 85 -9.557 2.075 0.217 1.00 0.00 C ATOM 1203 CD GLN A 85 -9.686 1.103 -0.939 1.00 0.00 C ATOM 1204 OE1 GLN A 85 -8.689 0.583 -1.441 1.00 0.00 O ATOM 1205 NE2 GLN A 85 -10.917 0.853 -1.368 1.00 0.00 N ATOM 0 H GLN A 85 -7.919 2.323 -2.209 1.00 0.00 H new ATOM 0 HA GLN A 85 -9.146 4.385 -0.969 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -7.424 2.121 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -8.078 3.284 1.182 1.00 0.00 H new ATOM 0 HG2 GLN A 85 -9.650 1.530 1.157 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -10.380 2.789 0.180 1.00 0.00 H new ATOM 0 HE21 GLN A 85 -11.714 1.307 -0.922 1.00 0.00 H new ATOM 0 HE22 GLN A 85 -11.066 0.207 -2.143 1.00 0.00 H new ATOM 1214 N LEU A 86 -5.883 4.620 -0.449 1.00 0.00 N ATOM 1215 CA LEU A 86 -4.822 5.549 -0.075 1.00 0.00 C ATOM 1216 C LEU A 86 -4.938 6.853 -0.859 1.00 0.00 C ATOM 1217 O LEU A 86 -5.040 7.931 -0.275 1.00 0.00 O ATOM 1218 CB LEU A 86 -3.452 4.914 -0.320 1.00 0.00 C ATOM 1219 CG LEU A 86 -3.048 3.799 0.645 1.00 0.00 C ATOM 1220 CD1 LEU A 86 -1.859 3.024 0.098 1.00 0.00 C ATOM 1221 CD2 LEU A 86 -2.726 4.372 2.018 1.00 0.00 C ATOM 0 H LEU A 86 -5.558 3.685 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 86 -4.927 5.774 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 86 -3.435 4.514 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 86 -2.697 5.698 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 86 -3.888 3.112 0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 86 -1.586 2.235 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 86 -2.124 2.581 -0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 86 -1.014 3.700 -0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 86 -2.441 3.564 2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 86 -1.903 5.081 1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 86 -3.604 4.882 2.415 1.00 0.00 H new