USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 24 MET CE :methyl 163:sc= -0.0232 (180deg=-0.243) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 151:sc= 0 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -134:sc= -0.0727 (180deg=-0.455) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0.0208 (180deg=0.0149) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.8 K(o=-1.8,f=-4.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -140:sc= 0.22 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.174 USER MOD Single : A 46 SER OG : rot -37:sc= 1.7 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.0855 K(o=0.085,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.706 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.84! C(o=-3.8!,f=-9.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.940 14.212 -5.025 1.00 0.00 N ATOM 2 CA LEU A 1 2.794 13.755 -4.258 1.00 0.00 C ATOM 3 C LEU A 1 1.965 12.794 -5.112 1.00 0.00 C ATOM 4 O LEU A 1 0.790 13.048 -5.377 1.00 0.00 O ATOM 5 CB LEU A 1 1.997 14.947 -3.724 1.00 0.00 C ATOM 6 CG LEU A 1 2.788 15.971 -2.908 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.956 17.229 -2.652 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.308 15.354 -1.608 1.00 0.00 C ATOM 0 H1 LEU A 1 4.796 14.157 -4.437 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.058 13.610 -5.865 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.788 15.197 -5.323 1.00 0.00 H new ATOM 0 HA LEU A 1 3.121 13.200 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.539 15.461 -4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.185 14.567 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 1 3.658 16.273 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.542 17.940 -2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.678 17.681 -3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.055 16.963 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.867 16.104 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.467 15.005 -1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.962 14.513 -1.840 1.00 0.00 H new ATOM 20 N LYS A 2 2.608 11.710 -5.520 1.00 0.00 N ATOM 21 CA LYS A 2 1.945 10.710 -6.339 1.00 0.00 C ATOM 22 C LYS A 2 2.190 9.323 -5.740 1.00 0.00 C ATOM 23 O LYS A 2 3.289 9.030 -5.274 1.00 0.00 O ATOM 24 CB LYS A 2 2.383 10.835 -7.799 1.00 0.00 C ATOM 25 CG LYS A 2 1.391 10.137 -8.732 1.00 0.00 C ATOM 26 CD LYS A 2 1.747 10.390 -10.199 1.00 0.00 C ATOM 27 CE LYS A 2 0.544 10.126 -11.107 1.00 0.00 C ATOM 28 NZ LYS A 2 0.919 10.306 -12.528 1.00 0.00 N ATOM 0 H LYS A 2 3.582 11.502 -5.298 1.00 0.00 H new ATOM 0 HA LYS A 2 0.867 10.872 -6.340 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.463 11.888 -8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.374 10.398 -7.924 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.392 9.065 -8.533 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.382 10.498 -8.531 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.082 11.420 -10.323 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.577 9.747 -10.492 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.176 9.113 -10.947 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.269 10.805 -10.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.092 10.123 -13.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.249 11.281 -12.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.680 9.641 -12.773 1.00 0.00 H new ATOM 42 N CYS A 3 1.146 8.507 -5.773 1.00 0.00 N ATOM 43 CA CYS A 3 1.235 7.158 -5.240 1.00 0.00 C ATOM 44 C CYS A 3 0.500 6.215 -6.195 1.00 0.00 C ATOM 45 O CYS A 3 -0.245 6.663 -7.064 1.00 0.00 O ATOM 46 CB CYS A 3 0.679 7.075 -3.816 1.00 0.00 C ATOM 47 SG CYS A 3 1.006 8.546 -2.778 1.00 0.00 S ATOM 0 H CYS A 3 0.235 8.754 -6.160 1.00 0.00 H new ATOM 0 HA CYS A 3 2.281 6.860 -5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.398 6.918 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.104 6.200 -3.325 1.00 0.00 H new ATOM 52 N LYS A 4 0.736 4.926 -6.000 1.00 0.00 N ATOM 53 CA LYS A 4 0.107 3.915 -6.833 1.00 0.00 C ATOM 54 C LYS A 4 -1.209 3.477 -6.188 1.00 0.00 C ATOM 55 O LYS A 4 -1.395 3.630 -4.982 1.00 0.00 O ATOM 56 CB LYS A 4 1.075 2.762 -7.100 1.00 0.00 C ATOM 57 CG LYS A 4 2.336 3.257 -7.812 1.00 0.00 C ATOM 58 CD LYS A 4 2.200 3.114 -9.330 1.00 0.00 C ATOM 59 CE LYS A 4 2.841 1.813 -9.817 1.00 0.00 C ATOM 60 NZ LYS A 4 2.597 1.626 -11.265 1.00 0.00 N ATOM 0 H LYS A 4 1.354 4.558 -5.277 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.138 4.326 -7.812 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.348 2.286 -6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.583 2.004 -7.709 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.516 4.301 -7.556 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.200 2.690 -7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.146 3.131 -9.608 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.673 3.963 -9.823 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.913 1.834 -9.622 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.433 0.969 -9.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.039 0.739 -11.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.573 1.585 -11.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.008 2.423 -11.792 1.00 0.00 H new ATOM 74 N LYS A 5 -2.089 2.940 -7.021 1.00 0.00 N ATOM 75 CA LYS A 5 -3.383 2.478 -6.547 1.00 0.00 C ATOM 76 C LYS A 5 -3.274 1.009 -6.131 1.00 0.00 C ATOM 77 O LYS A 5 -2.173 0.490 -5.957 1.00 0.00 O ATOM 78 CB LYS A 5 -4.464 2.742 -7.597 1.00 0.00 C ATOM 79 CG LYS A 5 -4.494 4.219 -7.994 1.00 0.00 C ATOM 80 CD LYS A 5 -5.892 4.634 -8.457 1.00 0.00 C ATOM 81 CE LYS A 5 -6.782 4.986 -7.263 1.00 0.00 C ATOM 82 NZ LYS A 5 -8.134 5.377 -7.722 1.00 0.00 N ATOM 0 H LYS A 5 -1.931 2.815 -8.021 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.687 3.038 -5.663 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.277 2.129 -8.478 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.437 2.448 -7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.190 4.833 -7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.774 4.399 -8.792 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.818 5.492 -9.126 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.346 3.823 -9.027 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.853 4.131 -6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.334 5.802 -6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.725 5.613 -6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.063 6.206 -8.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.565 4.587 -8.244 1.00 0.00 H new ATOM 96 N LEU A 6 -4.432 0.382 -5.985 1.00 0.00 N ATOM 97 CA LEU A 6 -4.481 -1.017 -5.593 1.00 0.00 C ATOM 98 C LEU A 6 -3.632 -1.843 -6.562 1.00 0.00 C ATOM 99 O LEU A 6 -2.915 -2.751 -6.145 1.00 0.00 O ATOM 100 CB LEU A 6 -5.931 -1.493 -5.487 1.00 0.00 C ATOM 101 CG LEU A 6 -6.813 -0.740 -4.488 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.839 0.134 -5.213 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.475 -1.706 -3.505 1.00 0.00 C ATOM 0 H LEU A 6 -5.343 0.816 -6.131 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.053 -1.150 -4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.390 -1.420 -6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.927 -2.548 -5.215 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.177 -0.074 -3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.453 0.658 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.321 0.861 -5.839 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.475 -0.494 -5.837 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.096 -1.145 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.095 -2.415 -4.053 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.706 -2.247 -2.953 1.00 0.00 H new ATOM 115 N VAL A 7 -3.741 -1.498 -7.836 1.00 0.00 N ATOM 116 CA VAL A 7 -2.992 -2.196 -8.867 1.00 0.00 C ATOM 117 C VAL A 7 -1.755 -1.376 -9.237 1.00 0.00 C ATOM 118 O VAL A 7 -1.846 -0.166 -9.438 1.00 0.00 O ATOM 119 CB VAL A 7 -3.898 -2.487 -10.066 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.166 -3.326 -11.115 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.192 -3.171 -9.622 1.00 0.00 C ATOM 0 H VAL A 7 -4.337 -0.744 -8.178 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.643 -3.161 -8.499 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.163 -1.534 -10.525 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.832 -3.519 -11.956 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.287 -2.785 -11.465 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.857 -4.273 -10.673 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.818 -3.367 -10.493 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.954 -4.113 -9.127 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.727 -2.522 -8.929 1.00 0.00 H new ATOM 131 N PRO A 8 -0.598 -2.085 -9.319 1.00 0.00 N ATOM 132 CA PRO A 8 0.656 -1.436 -9.662 1.00 0.00 C ATOM 133 C PRO A 8 0.712 -1.106 -11.155 1.00 0.00 C ATOM 134 O PRO A 8 1.643 -1.511 -11.849 1.00 0.00 O ATOM 135 CB PRO A 8 1.737 -2.413 -9.228 1.00 0.00 C ATOM 136 CG PRO A 8 1.048 -3.761 -9.088 1.00 0.00 C ATOM 137 CD PRO A 8 -0.453 -3.520 -9.088 1.00 0.00 C ATOM 0 HA PRO A 8 0.783 -0.476 -9.163 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.540 -2.459 -9.964 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.187 -2.104 -8.284 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.329 -4.420 -9.909 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.356 -4.253 -8.165 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.947 -4.099 -9.869 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.902 -3.816 -8.140 1.00 0.00 H new ATOM 145 N LEU A 9 -0.296 -0.373 -11.605 1.00 0.00 N ATOM 146 CA LEU A 9 -0.372 0.016 -13.002 1.00 0.00 C ATOM 147 C LEU A 9 -0.897 1.450 -13.100 1.00 0.00 C ATOM 148 O LEU A 9 -0.348 2.267 -13.838 1.00 0.00 O ATOM 149 CB LEU A 9 -1.200 -0.997 -13.796 1.00 0.00 C ATOM 150 CG LEU A 9 -0.472 -2.276 -14.216 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.449 -3.445 -14.350 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.334 -2.052 -15.497 1.00 0.00 C ATOM 0 H LEU A 9 -1.067 -0.039 -11.026 1.00 0.00 H new ATOM 0 HA LEU A 9 0.620 0.007 -13.454 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.067 -1.276 -13.198 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.576 -0.505 -14.693 1.00 0.00 H new ATOM 0 HG LEU A 9 0.237 -2.539 -13.431 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.905 -4.341 -14.649 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.939 -3.621 -13.393 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.200 -3.207 -15.104 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.842 -2.976 -15.774 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.337 -1.752 -16.301 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.073 -1.268 -15.330 1.00 0.00 H new ATOM 164 N PHE A 10 -1.955 1.712 -12.346 1.00 0.00 N ATOM 165 CA PHE A 10 -2.560 3.033 -12.338 1.00 0.00 C ATOM 166 C PHE A 10 -2.103 3.838 -11.120 1.00 0.00 C ATOM 167 O PHE A 10 -2.073 3.321 -10.004 1.00 0.00 O ATOM 168 CB PHE A 10 -4.074 2.830 -12.261 1.00 0.00 C ATOM 169 CG PHE A 10 -4.724 2.481 -13.602 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.814 1.183 -13.997 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.212 3.470 -14.398 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.417 0.860 -15.241 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.815 3.146 -15.643 1.00 0.00 C ATOM 174 CZ PHE A 10 -5.905 1.848 -16.038 1.00 0.00 C ATOM 0 H PHE A 10 -2.409 1.032 -11.736 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.268 3.582 -13.233 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.288 2.034 -11.547 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.533 3.739 -11.872 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.427 0.398 -13.364 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.141 4.501 -14.084 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.488 -0.171 -15.555 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.202 3.931 -16.276 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.364 1.602 -16.984 1.00 0.00 H new ATOM 184 N SER A 11 -1.757 5.092 -11.375 1.00 0.00 N ATOM 185 CA SER A 11 -1.303 5.974 -10.314 1.00 0.00 C ATOM 186 C SER A 11 -2.066 7.298 -10.372 1.00 0.00 C ATOM 187 O SER A 11 -2.485 7.731 -11.444 1.00 0.00 O ATOM 188 CB SER A 11 0.203 6.224 -10.412 1.00 0.00 C ATOM 189 OG SER A 11 0.629 6.394 -11.762 1.00 0.00 O ATOM 0 H SER A 11 -1.782 5.518 -12.302 1.00 0.00 H new ATOM 0 HA SER A 11 -1.502 5.489 -9.358 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.461 7.112 -9.836 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.739 5.387 -9.965 1.00 0.00 H new ATOM 0 HG SER A 11 1.596 6.553 -11.782 1.00 0.00 H new ATOM 195 N LYS A 12 -2.224 7.905 -9.205 1.00 0.00 N ATOM 196 CA LYS A 12 -2.929 9.172 -9.109 1.00 0.00 C ATOM 197 C LYS A 12 -2.255 10.048 -8.050 1.00 0.00 C ATOM 198 O LYS A 12 -1.693 9.536 -7.083 1.00 0.00 O ATOM 199 CB LYS A 12 -4.419 8.938 -8.855 1.00 0.00 C ATOM 200 CG LYS A 12 -5.249 10.142 -9.306 1.00 0.00 C ATOM 201 CD LYS A 12 -5.852 10.872 -8.105 1.00 0.00 C ATOM 202 CE LYS A 12 -6.448 12.218 -8.524 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.985 12.936 -7.347 1.00 0.00 N ATOM 0 H LYS A 12 -1.876 7.543 -8.317 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.871 9.712 -10.054 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.747 8.046 -9.389 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.586 8.754 -7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.622 10.828 -9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.046 9.810 -9.972 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.626 10.254 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.084 11.030 -7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.684 12.825 -9.010 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.242 12.059 -9.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.504 13.780 -7.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.628 12.310 -6.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.200 13.223 -6.728 1.00 0.00 H new ATOM 217 N THR A 13 -2.334 11.352 -8.269 1.00 0.00 N ATOM 218 CA THR A 13 -1.739 12.303 -7.346 1.00 0.00 C ATOM 219 C THR A 13 -2.740 12.683 -6.253 1.00 0.00 C ATOM 220 O THR A 13 -3.891 13.005 -6.545 1.00 0.00 O ATOM 221 CB THR A 13 -1.241 13.501 -8.157 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.173 12.972 -8.938 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.573 14.563 -7.282 1.00 0.00 C ATOM 0 H THR A 13 -2.801 11.772 -9.072 1.00 0.00 H new ATOM 0 HA THR A 13 -0.886 11.868 -6.825 1.00 0.00 H new ATOM 0 HB THR A 13 -2.077 13.948 -8.695 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.207 13.682 -9.496 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.238 15.391 -7.907 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.288 14.930 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.284 14.126 -6.769 1.00 0.00 H new ATOM 231 N CYS A 14 -2.265 12.633 -5.017 1.00 0.00 N ATOM 232 CA CYS A 14 -3.104 12.969 -3.879 1.00 0.00 C ATOM 233 C CYS A 14 -3.507 14.440 -3.996 1.00 0.00 C ATOM 234 O CYS A 14 -2.665 15.300 -4.250 1.00 0.00 O ATOM 235 CB CYS A 14 -2.402 12.673 -2.552 1.00 0.00 C ATOM 236 SG CYS A 14 -1.528 11.066 -2.488 1.00 0.00 S ATOM 0 H CYS A 14 -1.310 12.365 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.999 12.347 -3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.685 13.469 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.142 12.701 -1.752 1.00 0.00 H new ATOM 241 N PRO A 15 -4.829 14.691 -3.800 1.00 0.00 N ATOM 242 CA PRO A 15 -5.354 16.043 -3.881 1.00 0.00 C ATOM 243 C PRO A 15 -4.981 16.852 -2.637 1.00 0.00 C ATOM 244 O PRO A 15 -4.297 16.348 -1.747 1.00 0.00 O ATOM 245 CB PRO A 15 -6.855 15.873 -4.051 1.00 0.00 C ATOM 246 CG PRO A 15 -7.168 14.458 -3.594 1.00 0.00 C ATOM 247 CD PRO A 15 -5.856 13.698 -3.498 1.00 0.00 C ATOM 0 HA PRO A 15 -4.934 16.608 -4.713 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.401 16.605 -3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.150 16.022 -5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.673 14.472 -2.628 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.841 13.970 -4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.716 13.274 -2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.826 12.869 -4.205 1.00 0.00 H new ATOM 255 N ALA A 16 -5.446 18.092 -2.615 1.00 0.00 N ATOM 256 CA ALA A 16 -5.170 18.975 -1.494 1.00 0.00 C ATOM 257 C ALA A 16 -5.711 18.345 -0.209 1.00 0.00 C ATOM 258 O ALA A 16 -6.859 17.906 -0.164 1.00 0.00 O ATOM 259 CB ALA A 16 -5.776 20.353 -1.768 1.00 0.00 C ATOM 0 H ALA A 16 -6.012 18.507 -3.355 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.096 19.111 -1.368 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.569 21.015 -0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.337 20.770 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.854 20.257 -1.898 1.00 0.00 H new ATOM 265 N GLY A 17 -4.858 18.322 0.805 1.00 0.00 N ATOM 266 CA GLY A 17 -5.235 17.754 2.088 1.00 0.00 C ATOM 267 C GLY A 17 -4.450 16.472 2.372 1.00 0.00 C ATOM 268 O GLY A 17 -4.011 16.246 3.499 1.00 0.00 O ATOM 0 H GLY A 17 -3.907 18.688 0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.051 18.480 2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.304 17.539 2.095 1.00 0.00 H new ATOM 272 N LYS A 18 -4.296 15.667 1.332 1.00 0.00 N ATOM 273 CA LYS A 18 -3.570 14.414 1.456 1.00 0.00 C ATOM 274 C LYS A 18 -2.232 14.530 0.723 1.00 0.00 C ATOM 275 O LYS A 18 -2.188 14.944 -0.434 1.00 0.00 O ATOM 276 CB LYS A 18 -4.434 13.245 0.978 1.00 0.00 C ATOM 277 CG LYS A 18 -5.788 13.236 1.690 1.00 0.00 C ATOM 278 CD LYS A 18 -6.793 12.355 0.947 1.00 0.00 C ATOM 279 CE LYS A 18 -8.094 12.217 1.741 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.063 11.375 1.005 1.00 0.00 N ATOM 0 H LYS A 18 -4.661 15.858 0.399 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.344 14.206 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.586 13.317 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.915 12.305 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.664 12.872 2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.173 14.253 1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.004 12.785 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.361 11.369 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.887 11.776 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.523 13.203 1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.940 11.291 1.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.274 11.812 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.657 10.429 0.855 1.00 0.00 H new ATOM 294 N ASN A 19 -1.174 14.156 1.427 1.00 0.00 N ATOM 295 CA ASN A 19 0.162 14.213 0.858 1.00 0.00 C ATOM 296 C ASN A 19 0.967 13.002 1.335 1.00 0.00 C ATOM 297 O ASN A 19 2.194 13.052 1.394 1.00 0.00 O ATOM 298 CB ASN A 19 0.898 15.476 1.306 1.00 0.00 C ATOM 299 CG ASN A 19 0.295 16.723 0.656 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.341 16.666 -0.384 1.00 0.00 O ATOM 301 ND2 ASN A 19 0.528 17.849 1.324 1.00 0.00 N ATOM 0 H ASN A 19 -1.215 13.812 2.386 1.00 0.00 H new ATOM 0 HA ASN A 19 0.066 14.218 -0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.846 15.566 2.391 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.953 15.399 1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.166 18.735 0.971 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.068 17.826 2.189 1.00 0.00 H new ATOM 308 N LEU A 20 0.242 11.942 1.663 1.00 0.00 N ATOM 309 CA LEU A 20 0.873 10.721 2.134 1.00 0.00 C ATOM 310 C LEU A 20 0.288 9.526 1.379 1.00 0.00 C ATOM 311 O LEU A 20 -0.800 9.618 0.812 1.00 0.00 O ATOM 312 CB LEU A 20 0.753 10.606 3.655 1.00 0.00 C ATOM 313 CG LEU A 20 1.462 11.692 4.467 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.995 11.679 5.924 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.982 11.558 4.351 1.00 0.00 C ATOM 0 H LEU A 20 -0.776 11.904 1.612 1.00 0.00 H new ATOM 0 HA LEU A 20 1.942 10.740 1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.305 10.616 3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.148 9.637 3.959 1.00 0.00 H new ATOM 0 HG LEU A 20 1.191 12.662 4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.514 12.460 6.479 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.079 11.859 5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.217 10.709 6.369 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.462 12.342 4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.291 10.583 4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.277 11.654 3.306 1.00 0.00 H new ATOM 327 N CYS A 21 1.035 8.432 1.396 1.00 0.00 N ATOM 328 CA CYS A 21 0.604 7.220 0.720 1.00 0.00 C ATOM 329 C CYS A 21 0.362 6.141 1.777 1.00 0.00 C ATOM 330 O CYS A 21 1.298 5.691 2.435 1.00 0.00 O ATOM 331 CB CYS A 21 1.616 6.770 -0.335 1.00 0.00 C ATOM 332 SG CYS A 21 2.316 8.120 -1.353 1.00 0.00 S ATOM 0 H CYS A 21 1.937 8.359 1.868 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.323 7.412 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.433 6.250 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.135 6.048 -0.995 1.00 0.00 H new ATOM 337 N TYR A 22 -0.900 5.756 1.906 1.00 0.00 N ATOM 338 CA TYR A 22 -1.277 4.738 2.871 1.00 0.00 C ATOM 339 C TYR A 22 -1.347 3.358 2.214 1.00 0.00 C ATOM 340 O TYR A 22 -1.697 3.243 1.041 1.00 0.00 O ATOM 341 CB TYR A 22 -2.671 5.124 3.369 1.00 0.00 C ATOM 342 CG TYR A 22 -3.813 4.513 2.555 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.048 3.154 2.607 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.609 5.321 1.769 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.123 2.579 1.841 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.684 4.746 1.003 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.888 3.404 1.076 1.00 0.00 C ATOM 348 OH TYR A 22 -6.904 2.860 0.353 1.00 0.00 O ATOM 0 H TYR A 22 -1.674 6.131 1.358 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.545 4.684 3.677 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.773 4.814 4.409 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.765 6.210 3.350 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.425 2.522 3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.426 6.385 1.728 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.318 1.517 1.873 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.314 5.367 0.384 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.366 3.566 -0.145 1.00 0.00 H new ATOM 358 N LYS A 23 -1.007 2.346 2.999 1.00 0.00 N ATOM 359 CA LYS A 23 -1.027 0.979 2.508 1.00 0.00 C ATOM 360 C LYS A 23 -1.578 0.058 3.598 1.00 0.00 C ATOM 361 O LYS A 23 -1.177 0.153 4.757 1.00 0.00 O ATOM 362 CB LYS A 23 0.358 0.571 2.001 1.00 0.00 C ATOM 363 CG LYS A 23 0.346 -0.862 1.465 1.00 0.00 C ATOM 364 CD LYS A 23 0.915 -1.838 2.496 1.00 0.00 C ATOM 365 CE LYS A 23 2.444 -1.858 2.446 1.00 0.00 C ATOM 366 NZ LYS A 23 2.984 -2.777 3.473 1.00 0.00 N ATOM 0 H LYS A 23 -0.716 2.446 3.972 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.694 0.893 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.677 1.255 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.084 0.654 2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.674 -1.150 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.931 -0.915 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.584 -1.552 3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.528 -2.839 2.307 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.777 -2.172 1.457 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.832 -0.853 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.829 -2.354 3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.264 -2.941 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.239 -3.682 3.029 1.00 0.00 H new ATOM 380 N MET A 24 -2.490 -0.812 3.188 1.00 0.00 N ATOM 381 CA MET A 24 -3.100 -1.749 4.116 1.00 0.00 C ATOM 382 C MET A 24 -2.675 -3.186 3.803 1.00 0.00 C ATOM 383 O MET A 24 -2.819 -3.647 2.672 1.00 0.00 O ATOM 384 CB MET A 24 -4.623 -1.637 4.027 1.00 0.00 C ATOM 385 CG MET A 24 -5.295 -2.369 5.191 1.00 0.00 C ATOM 386 SD MET A 24 -5.569 -4.079 4.760 1.00 0.00 S ATOM 387 CE MET A 24 -7.342 -4.167 4.950 1.00 0.00 C ATOM 0 H MET A 24 -2.821 -0.887 2.226 1.00 0.00 H new ATOM 0 HA MET A 24 -2.767 -1.502 5.124 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.915 -0.587 4.036 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.968 -2.056 3.082 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.669 -2.306 6.081 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.244 -1.890 5.434 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.719 -5.054 4.441 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.592 -4.222 6.009 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.799 -3.278 4.515 1.00 0.00 H new ATOM 397 N PHE A 25 -2.159 -3.852 4.826 1.00 0.00 N ATOM 398 CA PHE A 25 -1.712 -5.226 4.674 1.00 0.00 C ATOM 399 C PHE A 25 -2.028 -6.047 5.927 1.00 0.00 C ATOM 400 O PHE A 25 -2.460 -5.499 6.939 1.00 0.00 O ATOM 401 CB PHE A 25 -0.195 -5.184 4.476 1.00 0.00 C ATOM 402 CG PHE A 25 0.581 -4.727 5.712 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.625 -3.407 6.039 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.228 -5.640 6.485 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.346 -2.983 7.186 1.00 0.00 C ATOM 406 CE2 PHE A 25 1.949 -5.216 7.633 1.00 0.00 C ATOM 407 CZ PHE A 25 1.993 -3.896 7.959 1.00 0.00 C ATOM 0 H PHE A 25 -2.041 -3.466 5.763 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.220 -5.691 3.829 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.151 -6.177 4.189 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.035 -4.514 3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.111 -2.682 5.426 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.194 -6.688 6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.381 -1.935 7.445 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.462 -5.941 8.247 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.542 -3.573 8.831 1.00 0.00 H new ATOM 417 N MET A 26 -1.799 -7.347 5.816 1.00 0.00 N ATOM 418 CA MET A 26 -2.054 -8.248 6.927 1.00 0.00 C ATOM 419 C MET A 26 -0.773 -8.517 7.720 1.00 0.00 C ATOM 420 O MET A 26 0.270 -8.813 7.139 1.00 0.00 O ATOM 421 CB MET A 26 -2.612 -9.570 6.395 1.00 0.00 C ATOM 422 CG MET A 26 -4.125 -9.479 6.181 1.00 0.00 C ATOM 423 SD MET A 26 -4.482 -9.201 4.454 1.00 0.00 S ATOM 424 CE MET A 26 -4.355 -10.872 3.839 1.00 0.00 C ATOM 0 H MET A 26 -1.440 -7.798 4.974 1.00 0.00 H new ATOM 0 HA MET A 26 -2.779 -7.779 7.592 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.123 -9.824 5.455 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.388 -10.373 7.098 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.604 -10.399 6.516 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.537 -8.668 6.781 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.551 -10.881 2.767 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.352 -11.254 4.028 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.085 -11.503 4.346 1.00 0.00 H new ATOM 434 N VAL A 27 -0.895 -8.406 9.034 1.00 0.00 N ATOM 435 CA VAL A 27 0.240 -8.633 9.913 1.00 0.00 C ATOM 436 C VAL A 27 0.648 -10.106 9.840 1.00 0.00 C ATOM 437 O VAL A 27 0.417 -10.865 10.780 1.00 0.00 O ATOM 438 CB VAL A 27 -0.098 -8.176 11.333 1.00 0.00 C ATOM 439 CG1 VAL A 27 -1.257 -8.991 11.911 1.00 0.00 C ATOM 440 CG2 VAL A 27 1.132 -8.252 12.241 1.00 0.00 C ATOM 0 H VAL A 27 -1.762 -8.162 9.512 1.00 0.00 H new ATOM 0 HA VAL A 27 1.097 -8.041 9.591 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.414 -7.134 11.283 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.477 -8.645 12.921 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.140 -8.864 11.284 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.982 -10.045 11.940 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.864 -7.922 13.245 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.492 -9.280 12.281 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.917 -7.608 11.845 1.00 0.00 H new ATOM 450 N ALA A 28 1.249 -10.466 8.715 1.00 0.00 N ATOM 451 CA ALA A 28 1.691 -11.834 8.508 1.00 0.00 C ATOM 452 C ALA A 28 2.621 -11.886 7.294 1.00 0.00 C ATOM 453 O ALA A 28 3.647 -12.564 7.321 1.00 0.00 O ATOM 454 CB ALA A 28 0.474 -12.746 8.349 1.00 0.00 C ATOM 0 H ALA A 28 1.440 -9.834 7.938 1.00 0.00 H new ATOM 0 HA ALA A 28 2.254 -12.190 9.371 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.806 -13.772 8.194 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.139 -12.695 9.249 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.114 -12.421 7.491 1.00 0.00 H new ATOM 460 N ALA A 29 2.229 -11.161 6.256 1.00 0.00 N ATOM 461 CA ALA A 29 3.014 -11.116 5.035 1.00 0.00 C ATOM 462 C ALA A 29 3.402 -9.666 4.736 1.00 0.00 C ATOM 463 O ALA A 29 2.806 -9.027 3.870 1.00 0.00 O ATOM 464 CB ALA A 29 2.220 -11.755 3.894 1.00 0.00 C ATOM 0 H ALA A 29 1.377 -10.600 6.236 1.00 0.00 H new ATOM 0 HA ALA A 29 3.936 -11.686 5.150 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.809 -11.721 2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.995 -12.792 4.143 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.289 -11.207 3.747 1.00 0.00 H new ATOM 470 N PRO A 30 4.424 -9.178 5.488 1.00 0.00 N ATOM 471 CA PRO A 30 4.898 -7.815 5.312 1.00 0.00 C ATOM 472 C PRO A 30 5.730 -7.685 4.034 1.00 0.00 C ATOM 473 O PRO A 30 6.890 -7.281 4.083 1.00 0.00 O ATOM 474 CB PRO A 30 5.692 -7.510 6.571 1.00 0.00 C ATOM 475 CG PRO A 30 6.024 -8.857 7.192 1.00 0.00 C ATOM 476 CD PRO A 30 5.153 -9.906 6.522 1.00 0.00 C ATOM 0 HA PRO A 30 4.086 -7.099 5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.600 -6.955 6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.112 -6.895 7.259 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.079 -9.092 7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.840 -8.838 8.266 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.756 -10.706 6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.471 -10.369 7.235 1.00 0.00 H new ATOM 484 N HIS A 31 5.103 -8.035 2.920 1.00 0.00 N ATOM 485 CA HIS A 31 5.771 -7.962 1.632 1.00 0.00 C ATOM 486 C HIS A 31 4.740 -7.689 0.534 1.00 0.00 C ATOM 487 O HIS A 31 4.953 -6.832 -0.323 1.00 0.00 O ATOM 488 CB HIS A 31 6.591 -9.227 1.373 1.00 0.00 C ATOM 489 CG HIS A 31 7.237 -9.272 0.008 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.126 -8.306 -0.432 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.115 -10.175 -1.007 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.513 -8.624 -1.659 1.00 0.00 C ATOM 493 NE2 HIS A 31 7.885 -9.782 -2.013 1.00 0.00 N ATOM 0 H HIS A 31 4.140 -8.370 2.883 1.00 0.00 H new ATOM 0 HA HIS A 31 6.479 -7.133 1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.367 -9.306 2.134 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.944 -10.097 1.486 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.496 -11.060 -0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.204 -8.064 -2.271 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.990 -10.266 -2.905 1.00 0.00 H new ATOM 501 N VAL A 32 3.645 -8.432 0.597 1.00 0.00 N ATOM 502 CA VAL A 32 2.581 -8.281 -0.381 1.00 0.00 C ATOM 503 C VAL A 32 1.464 -7.422 0.216 1.00 0.00 C ATOM 504 O VAL A 32 0.838 -7.810 1.201 1.00 0.00 O ATOM 505 CB VAL A 32 2.096 -9.656 -0.843 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.973 -9.523 -1.874 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.254 -10.488 -1.398 1.00 0.00 C ATOM 0 H VAL A 32 3.472 -9.140 1.310 1.00 0.00 H new ATOM 0 HA VAL A 32 2.948 -7.766 -1.269 1.00 0.00 H new ATOM 0 HB VAL A 32 1.694 -10.179 0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.646 -10.515 -2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.134 -8.987 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.338 -8.972 -2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.882 -11.461 -1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.699 -9.971 -2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.007 -10.626 -0.622 1.00 0.00 H new ATOM 517 N PRO A 33 1.244 -6.241 -0.421 1.00 0.00 N ATOM 518 CA PRO A 33 0.213 -5.325 0.037 1.00 0.00 C ATOM 519 C PRO A 33 -1.179 -5.831 -0.345 1.00 0.00 C ATOM 520 O PRO A 33 -1.309 -6.842 -1.033 1.00 0.00 O ATOM 521 CB PRO A 33 0.558 -3.992 -0.607 1.00 0.00 C ATOM 522 CG PRO A 33 1.490 -4.316 -1.763 1.00 0.00 C ATOM 523 CD PRO A 33 1.967 -5.749 -1.590 1.00 0.00 C ATOM 0 HA PRO A 33 0.184 -5.233 1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.340 -3.485 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.040 -3.326 0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.972 -4.198 -2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.337 -3.630 -1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.747 -6.349 -2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.045 -5.792 -1.436 1.00 0.00 H new ATOM 531 N VAL A 34 -2.185 -5.104 0.120 1.00 0.00 N ATOM 532 CA VAL A 34 -3.564 -5.467 -0.164 1.00 0.00 C ATOM 533 C VAL A 34 -4.263 -4.294 -0.855 1.00 0.00 C ATOM 534 O VAL A 34 -4.843 -4.458 -1.928 1.00 0.00 O ATOM 535 CB VAL A 34 -4.265 -5.907 1.123 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.659 -6.463 0.825 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.419 -6.928 1.886 1.00 0.00 C ATOM 0 H VAL A 34 -2.073 -4.266 0.691 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.603 -6.316 -0.846 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.383 -5.029 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.136 -6.768 1.756 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.263 -5.693 0.344 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.573 -7.324 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.940 -7.224 2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.255 -7.805 1.260 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.458 -6.483 2.146 1.00 0.00 H new ATOM 547 N LYS A 35 -4.185 -3.138 -0.212 1.00 0.00 N ATOM 548 CA LYS A 35 -4.803 -1.939 -0.752 1.00 0.00 C ATOM 549 C LYS A 35 -3.773 -0.808 -0.780 1.00 0.00 C ATOM 550 O LYS A 35 -2.792 -0.838 -0.039 1.00 0.00 O ATOM 551 CB LYS A 35 -6.073 -1.594 0.028 1.00 0.00 C ATOM 552 CG LYS A 35 -7.031 -2.786 0.071 1.00 0.00 C ATOM 553 CD LYS A 35 -7.764 -2.853 1.413 1.00 0.00 C ATOM 554 CE LYS A 35 -9.077 -3.627 1.282 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.834 -3.580 2.553 1.00 0.00 N ATOM 0 H LYS A 35 -3.703 -3.006 0.677 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.123 -2.105 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.811 -1.297 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.569 -0.741 -0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.755 -2.704 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.475 -3.710 -0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.127 -3.333 2.156 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.967 -1.844 1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.678 -3.202 0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.870 -4.663 1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.852 -3.646 2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.547 -4.376 3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.635 -2.684 3.043 1.00 0.00 H new ATOM 569 N ARG A 36 -4.031 0.162 -1.644 1.00 0.00 N ATOM 570 CA ARG A 36 -3.138 1.301 -1.779 1.00 0.00 C ATOM 571 C ARG A 36 -3.920 2.540 -2.219 1.00 0.00 C ATOM 572 O ARG A 36 -4.601 2.517 -3.244 1.00 0.00 O ATOM 573 CB ARG A 36 -2.032 1.016 -2.798 1.00 0.00 C ATOM 574 CG ARG A 36 -1.185 -0.182 -2.366 1.00 0.00 C ATOM 575 CD ARG A 36 -0.218 -0.599 -3.477 1.00 0.00 C ATOM 576 NE ARG A 36 1.019 -1.158 -2.888 1.00 0.00 N ATOM 577 CZ ARG A 36 2.133 -1.418 -3.586 1.00 0.00 C ATOM 578 NH1 ARG A 36 2.171 -1.172 -4.903 1.00 0.00 N ATOM 579 NH2 ARG A 36 3.208 -1.925 -2.968 1.00 0.00 N ATOM 0 H ARG A 36 -4.845 0.183 -2.258 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.682 1.482 -0.806 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.474 0.820 -3.775 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.397 1.895 -2.906 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.624 0.070 -1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.835 -1.019 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.690 -1.340 -4.122 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.023 0.261 -4.102 1.00 0.00 H new ATOM 0 HE ARG A 36 1.024 -1.358 -1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.352 -0.787 -5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.019 -1.370 -5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.179 -2.113 -1.966 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.056 -2.123 -3.500 1.00 0.00 H new ATOM 593 N GLY A 37 -3.797 3.592 -1.424 1.00 0.00 N ATOM 594 CA GLY A 37 -4.485 4.838 -1.718 1.00 0.00 C ATOM 595 C GLY A 37 -3.759 6.027 -1.086 1.00 0.00 C ATOM 596 O GLY A 37 -2.657 5.878 -0.561 1.00 0.00 O ATOM 0 H GLY A 37 -3.231 3.608 -0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.547 4.977 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.507 4.790 -1.343 1.00 0.00 H new ATOM 600 N CYS A 38 -4.408 7.180 -1.156 1.00 0.00 N ATOM 601 CA CYS A 38 -3.838 8.394 -0.597 1.00 0.00 C ATOM 602 C CYS A 38 -4.511 8.665 0.750 1.00 0.00 C ATOM 603 O CYS A 38 -5.578 8.123 1.035 1.00 0.00 O ATOM 604 CB CYS A 38 -3.981 9.579 -1.554 1.00 0.00 C ATOM 605 SG CYS A 38 -2.776 9.603 -2.931 1.00 0.00 S ATOM 0 H CYS A 38 -5.323 7.299 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.767 8.260 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.988 9.572 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.879 10.503 -0.984 1.00 0.00 H new ATOM 610 N ILE A 39 -3.860 9.502 1.544 1.00 0.00 N ATOM 611 CA ILE A 39 -4.383 9.851 2.854 1.00 0.00 C ATOM 612 C ILE A 39 -3.684 11.116 3.356 1.00 0.00 C ATOM 613 O ILE A 39 -2.633 11.495 2.842 1.00 0.00 O ATOM 614 CB ILE A 39 -4.266 8.663 3.811 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.326 8.739 4.911 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.851 8.557 4.384 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.704 7.342 5.406 1.00 0.00 C ATOM 0 H ILE A 39 -2.975 9.949 1.305 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.447 10.077 2.792 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.453 7.750 3.246 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.950 9.334 5.743 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.213 9.247 4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.795 7.704 5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.138 8.421 3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.610 9.470 4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.459 7.425 6.188 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.103 6.758 4.577 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.820 6.846 5.807 1.00 0.00 H new ATOM 629 N ASP A 40 -4.296 11.735 4.356 1.00 0.00 N ATOM 630 CA ASP A 40 -3.746 12.949 4.933 1.00 0.00 C ATOM 631 C ASP A 40 -3.207 12.644 6.332 1.00 0.00 C ATOM 632 O ASP A 40 -2.041 12.906 6.623 1.00 0.00 O ATOM 633 CB ASP A 40 -4.820 14.031 5.066 1.00 0.00 C ATOM 634 CG ASP A 40 -6.113 13.580 5.748 1.00 0.00 C ATOM 635 OD1 ASP A 40 -6.838 12.781 5.117 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.347 14.043 6.884 1.00 0.00 O ATOM 0 H ASP A 40 -5.167 11.418 4.781 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.953 13.306 4.276 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.404 14.867 5.627 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.063 14.404 4.071 1.00 0.00 H new ATOM 641 N VAL A 41 -4.082 12.096 7.162 1.00 0.00 N ATOM 642 CA VAL A 41 -3.709 11.753 8.524 1.00 0.00 C ATOM 643 C VAL A 41 -3.545 10.236 8.636 1.00 0.00 C ATOM 644 O VAL A 41 -4.462 9.483 8.312 1.00 0.00 O ATOM 645 CB VAL A 41 -4.737 12.317 9.507 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.021 11.486 9.494 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.155 12.405 10.919 1.00 0.00 C ATOM 0 H VAL A 41 -5.049 11.881 6.918 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.751 12.204 8.782 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.989 13.328 9.185 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.735 11.908 10.201 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.452 11.498 8.493 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.793 10.459 9.779 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.906 12.809 11.598 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.861 11.410 11.254 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.283 13.059 10.913 1.00 0.00 H new ATOM 657 N CYS A 42 -2.370 9.832 9.097 1.00 0.00 N ATOM 658 CA CYS A 42 -2.074 8.418 9.256 1.00 0.00 C ATOM 659 C CYS A 42 -2.875 7.891 10.449 1.00 0.00 C ATOM 660 O CYS A 42 -2.697 8.355 11.574 1.00 0.00 O ATOM 661 CB CYS A 42 -0.573 8.170 9.422 1.00 0.00 C ATOM 662 SG CYS A 42 -0.044 6.444 9.122 1.00 0.00 S ATOM 0 H CYS A 42 -1.612 10.459 9.365 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.368 7.878 8.356 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.033 8.825 8.738 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.281 8.454 10.433 1.00 0.00 H new ATOM 667 N PRO A 43 -3.762 6.904 10.154 1.00 0.00 N ATOM 668 CA PRO A 43 -4.590 6.309 11.188 1.00 0.00 C ATOM 669 C PRO A 43 -3.773 5.359 12.067 1.00 0.00 C ATOM 670 O PRO A 43 -2.587 5.145 11.819 1.00 0.00 O ATOM 671 CB PRO A 43 -5.712 5.607 10.439 1.00 0.00 C ATOM 672 CG PRO A 43 -5.218 5.440 9.011 1.00 0.00 C ATOM 673 CD PRO A 43 -3.999 6.330 8.832 1.00 0.00 C ATOM 0 HA PRO A 43 -4.992 7.048 11.881 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.938 4.641 10.890 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.629 6.195 10.469 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.962 4.399 8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.999 5.715 8.302 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.137 5.757 8.489 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.182 7.107 8.090 1.00 0.00 H new ATOM 681 N LYS A 44 -4.439 4.816 13.075 1.00 0.00 N ATOM 682 CA LYS A 44 -3.790 3.895 13.992 1.00 0.00 C ATOM 683 C LYS A 44 -3.756 2.499 13.367 1.00 0.00 C ATOM 684 O LYS A 44 -4.442 2.241 12.379 1.00 0.00 O ATOM 685 CB LYS A 44 -4.465 3.939 15.364 1.00 0.00 C ATOM 686 CG LYS A 44 -3.523 3.427 16.456 1.00 0.00 C ATOM 687 CD LYS A 44 -3.929 3.968 17.828 1.00 0.00 C ATOM 688 CE LYS A 44 -3.026 3.406 18.928 1.00 0.00 C ATOM 689 NZ LYS A 44 -3.424 3.941 20.249 1.00 0.00 N ATOM 0 H LYS A 44 -5.422 4.996 13.277 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.756 4.193 14.163 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.769 4.961 15.591 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.371 3.333 15.347 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.537 2.337 16.472 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.500 3.729 16.230 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.871 5.056 17.825 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.966 3.705 18.034 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.087 2.318 18.936 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.988 3.665 18.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.801 3.550 20.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.343 4.978 20.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.408 3.672 20.450 1.00 0.00 H new ATOM 703 N SER A 45 -2.952 1.635 13.969 1.00 0.00 N ATOM 704 CA SER A 45 -2.821 0.272 13.483 1.00 0.00 C ATOM 705 C SER A 45 -3.465 -0.701 14.473 1.00 0.00 C ATOM 706 O SER A 45 -3.586 -0.396 15.659 1.00 0.00 O ATOM 707 CB SER A 45 -1.352 -0.094 13.260 1.00 0.00 C ATOM 708 OG SER A 45 -0.875 0.361 11.997 1.00 0.00 O ATOM 0 H SER A 45 -2.385 1.852 14.789 1.00 0.00 H new ATOM 0 HA SER A 45 -3.336 0.200 12.525 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.745 0.340 14.055 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.234 -1.176 13.324 1.00 0.00 H new ATOM 0 HG SER A 45 0.067 0.110 11.893 1.00 0.00 H new ATOM 714 N SER A 46 -3.863 -1.851 13.950 1.00 0.00 N ATOM 715 CA SER A 46 -4.492 -2.870 14.773 1.00 0.00 C ATOM 716 C SER A 46 -3.604 -4.114 14.835 1.00 0.00 C ATOM 717 O SER A 46 -2.508 -4.128 14.278 1.00 0.00 O ATOM 718 CB SER A 46 -5.878 -3.233 14.236 1.00 0.00 C ATOM 719 OG SER A 46 -5.802 -4.042 13.066 1.00 0.00 O ATOM 0 H SER A 46 -3.762 -2.100 12.966 1.00 0.00 H new ATOM 0 HA SER A 46 -4.615 -2.469 15.779 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.438 -3.762 15.007 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.430 -2.320 14.011 1.00 0.00 H new ATOM 0 HG SER A 46 -5.045 -3.751 12.516 1.00 0.00 H new ATOM 725 N LEU A 47 -4.111 -5.130 15.518 1.00 0.00 N ATOM 726 CA LEU A 47 -3.378 -6.376 15.661 1.00 0.00 C ATOM 727 C LEU A 47 -3.645 -7.262 14.442 1.00 0.00 C ATOM 728 O LEU A 47 -2.870 -8.172 14.149 1.00 0.00 O ATOM 729 CB LEU A 47 -3.714 -7.047 16.994 1.00 0.00 C ATOM 730 CG LEU A 47 -3.487 -6.199 18.247 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.002 -6.917 19.496 1.00 0.00 C ATOM 732 CD2 LEU A 47 -2.015 -5.802 18.381 1.00 0.00 C ATOM 0 H LEU A 47 -5.021 -5.115 15.979 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.305 -6.185 15.689 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.760 -7.353 16.971 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.118 -7.956 17.081 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.061 -5.278 18.145 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.828 -6.292 20.372 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.070 -7.107 19.392 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.475 -7.864 19.615 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.881 -5.200 19.280 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.401 -6.700 18.451 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.713 -5.223 17.508 1.00 0.00 H new ATOM 744 N LEU A 48 -4.744 -6.966 13.765 1.00 0.00 N ATOM 745 CA LEU A 48 -5.124 -7.724 12.585 1.00 0.00 C ATOM 746 C LEU A 48 -4.536 -7.053 11.342 1.00 0.00 C ATOM 747 O LEU A 48 -3.670 -7.620 10.677 1.00 0.00 O ATOM 748 CB LEU A 48 -6.642 -7.902 12.527 1.00 0.00 C ATOM 749 CG LEU A 48 -7.193 -8.557 11.259 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.649 -9.977 11.094 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.723 -8.523 11.245 1.00 0.00 C ATOM 0 H LEU A 48 -5.384 -6.211 14.011 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.710 -8.731 12.631 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.951 -8.500 13.384 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.107 -6.922 12.638 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.850 -7.980 10.400 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.057 -10.419 10.185 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.562 -9.944 11.026 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.941 -10.581 11.954 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.089 -8.995 10.333 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.107 -9.061 12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.064 -7.488 11.280 1.00 0.00 H new ATOM 763 N VAL A 49 -5.030 -5.855 11.066 1.00 0.00 N ATOM 764 CA VAL A 49 -4.564 -5.101 9.914 1.00 0.00 C ATOM 765 C VAL A 49 -3.563 -4.040 10.376 1.00 0.00 C ATOM 766 O VAL A 49 -3.591 -3.615 11.530 1.00 0.00 O ATOM 767 CB VAL A 49 -5.756 -4.509 9.159 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.673 -3.732 10.106 1.00 0.00 C ATOM 769 CG2 VAL A 49 -5.288 -3.626 8.001 1.00 0.00 C ATOM 0 H VAL A 49 -5.748 -5.388 11.620 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.045 -5.755 9.214 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.330 -5.335 8.739 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.512 -3.321 9.544 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.047 -4.401 10.881 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.114 -2.919 10.569 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.155 -3.218 7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.680 -2.809 8.389 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.695 -4.221 7.306 1.00 0.00 H new ATOM 779 N LYS A 50 -2.700 -3.644 9.451 1.00 0.00 N ATOM 780 CA LYS A 50 -1.692 -2.642 9.749 1.00 0.00 C ATOM 781 C LYS A 50 -1.672 -1.597 8.632 1.00 0.00 C ATOM 782 O LYS A 50 -1.666 -1.945 7.452 1.00 0.00 O ATOM 783 CB LYS A 50 -0.335 -3.304 9.996 1.00 0.00 C ATOM 784 CG LYS A 50 -0.263 -3.899 11.404 1.00 0.00 C ATOM 785 CD LYS A 50 1.107 -4.529 11.663 1.00 0.00 C ATOM 786 CE LYS A 50 2.141 -3.463 12.030 1.00 0.00 C ATOM 787 NZ LYS A 50 3.457 -4.086 12.294 1.00 0.00 N ATOM 0 H LYS A 50 -2.679 -3.999 8.495 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.938 -2.118 10.672 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.169 -4.088 9.257 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.461 -2.570 9.866 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.455 -3.120 12.142 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.042 -4.652 11.525 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.029 -5.258 12.470 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.436 -5.070 10.776 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.230 -2.740 11.219 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.809 -2.914 12.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.147 -3.348 12.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.371 -4.758 13.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.779 -4.590 11.443 1.00 0.00 H new ATOM 801 N TYR A 51 -1.663 -0.337 9.043 1.00 0.00 N ATOM 802 CA TYR A 51 -1.644 0.760 8.091 1.00 0.00 C ATOM 803 C TYR A 51 -0.341 1.556 8.197 1.00 0.00 C ATOM 804 O TYR A 51 -0.120 2.264 9.178 1.00 0.00 O ATOM 805 CB TYR A 51 -2.815 1.669 8.472 1.00 0.00 C ATOM 806 CG TYR A 51 -4.190 1.066 8.180 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.751 1.201 6.926 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.871 0.388 9.171 1.00 0.00 C ATOM 809 CE1 TYR A 51 -6.046 0.634 6.652 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.166 -0.179 8.897 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.689 -0.028 7.650 1.00 0.00 C ATOM 812 OH TYR A 51 -7.912 -0.564 7.391 1.00 0.00 O ATOM 0 H TYR A 51 -1.669 -0.052 10.022 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.721 0.384 7.071 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.750 1.902 9.535 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.721 2.611 7.933 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.219 1.732 6.151 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.432 0.283 10.152 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.496 0.733 5.675 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.709 -0.712 9.663 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.252 -1.008 8.196 1.00 0.00 H new ATOM 822 N VAL A 52 0.487 1.412 7.173 1.00 0.00 N ATOM 823 CA VAL A 52 1.762 2.108 7.139 1.00 0.00 C ATOM 824 C VAL A 52 1.681 3.264 6.140 1.00 0.00 C ATOM 825 O VAL A 52 1.230 3.082 5.010 1.00 0.00 O ATOM 826 CB VAL A 52 2.889 1.122 6.822 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.135 1.856 6.323 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.214 0.252 8.037 1.00 0.00 C ATOM 0 H VAL A 52 0.300 0.824 6.361 1.00 0.00 H new ATOM 0 HA VAL A 52 1.989 2.537 8.115 1.00 0.00 H new ATOM 0 HB VAL A 52 2.545 0.465 6.023 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.921 1.133 6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.892 2.412 5.417 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.482 2.548 7.091 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.018 -0.440 7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.528 0.887 8.866 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.328 -0.312 8.328 1.00 0.00 H new ATOM 838 N CYS A 53 2.124 4.428 6.593 1.00 0.00 N ATOM 839 CA CYS A 53 2.107 5.613 5.753 1.00 0.00 C ATOM 840 C CYS A 53 3.554 6.026 5.475 1.00 0.00 C ATOM 841 O CYS A 53 4.429 5.839 6.318 1.00 0.00 O ATOM 842 CB CYS A 53 1.302 6.748 6.391 1.00 0.00 C ATOM 843 SG CYS A 53 -0.297 6.238 7.119 1.00 0.00 S ATOM 0 H CYS A 53 2.497 4.575 7.531 1.00 0.00 H new ATOM 0 HA CYS A 53 1.607 5.387 4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.908 7.212 7.169 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.115 7.511 5.636 1.00 0.00 H new ATOM 848 N CYS A 54 3.760 6.580 4.289 1.00 0.00 N ATOM 849 CA CYS A 54 5.085 7.021 3.889 1.00 0.00 C ATOM 850 C CYS A 54 4.947 8.358 3.158 1.00 0.00 C ATOM 851 O CYS A 54 3.983 8.571 2.424 1.00 0.00 O ATOM 852 CB CYS A 54 5.796 5.972 3.031 1.00 0.00 C ATOM 853 SG CYS A 54 4.714 5.086 1.851 1.00 0.00 S ATOM 0 H CYS A 54 3.031 6.733 3.592 1.00 0.00 H new ATOM 0 HA CYS A 54 5.708 7.154 4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.595 6.460 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.266 5.242 3.690 1.00 0.00 H new ATOM 858 N ASN A 55 5.924 9.224 3.383 1.00 0.00 N ATOM 859 CA ASN A 55 5.923 10.534 2.755 1.00 0.00 C ATOM 860 C ASN A 55 6.900 10.531 1.577 1.00 0.00 C ATOM 861 O ASN A 55 7.699 11.454 1.427 1.00 0.00 O ATOM 862 CB ASN A 55 6.371 11.617 3.738 1.00 0.00 C ATOM 863 CG ASN A 55 7.803 11.367 4.214 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.299 10.252 4.215 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.438 12.463 4.618 1.00 0.00 N ATOM 0 H ASN A 55 6.722 9.044 3.992 1.00 0.00 H new ATOM 0 HA ASN A 55 4.907 10.747 2.422 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.308 12.595 3.261 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.697 11.637 4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.399 12.401 4.955 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.964 13.366 4.591 1.00 0.00 H new ATOM 872 N THR A 56 6.805 9.482 0.773 1.00 0.00 N ATOM 873 CA THR A 56 7.671 9.346 -0.386 1.00 0.00 C ATOM 874 C THR A 56 6.854 8.956 -1.619 1.00 0.00 C ATOM 875 O THR A 56 5.829 8.286 -1.502 1.00 0.00 O ATOM 876 CB THR A 56 8.769 8.339 -0.040 1.00 0.00 C ATOM 877 OG1 THR A 56 8.151 7.458 0.894 1.00 0.00 O ATOM 878 CG2 THR A 56 9.918 8.972 0.748 1.00 0.00 C ATOM 0 H THR A 56 6.141 8.718 0.901 1.00 0.00 H new ATOM 0 HA THR A 56 8.147 10.294 -0.638 1.00 0.00 H new ATOM 0 HB THR A 56 9.158 7.898 -0.958 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.793 6.771 1.170 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.670 8.214 0.968 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.369 9.769 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.535 9.384 1.682 1.00 0.00 H new ATOM 886 N ASP A 57 7.338 9.392 -2.773 1.00 0.00 N ATOM 887 CA ASP A 57 6.666 9.096 -4.026 1.00 0.00 C ATOM 888 C ASP A 57 6.757 7.595 -4.307 1.00 0.00 C ATOM 889 O ASP A 57 7.775 6.967 -4.022 1.00 0.00 O ATOM 890 CB ASP A 57 7.324 9.836 -5.192 1.00 0.00 C ATOM 891 CG ASP A 57 7.224 11.361 -5.130 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.141 11.874 -5.485 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.233 11.980 -4.728 1.00 0.00 O ATOM 0 H ASP A 57 8.188 9.948 -2.866 1.00 0.00 H new ATOM 0 HA ASP A 57 5.628 9.416 -3.935 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.377 9.557 -5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.869 9.495 -6.122 1.00 0.00 H new ATOM 898 N LYS A 58 5.678 7.062 -4.862 1.00 0.00 N ATOM 899 CA LYS A 58 5.623 5.647 -5.184 1.00 0.00 C ATOM 900 C LYS A 58 6.297 4.847 -4.068 1.00 0.00 C ATOM 901 O LYS A 58 7.206 4.059 -4.325 1.00 0.00 O ATOM 902 CB LYS A 58 6.217 5.389 -6.570 1.00 0.00 C ATOM 903 CG LYS A 58 7.644 5.935 -6.665 1.00 0.00 C ATOM 904 CD LYS A 58 8.307 5.511 -7.977 1.00 0.00 C ATOM 905 CE LYS A 58 8.937 4.123 -7.850 1.00 0.00 C ATOM 906 NZ LYS A 58 10.268 4.215 -7.209 1.00 0.00 N ATOM 0 H LYS A 58 4.835 7.586 -5.097 1.00 0.00 H new ATOM 0 HA LYS A 58 4.588 5.309 -5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.219 4.319 -6.775 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.593 5.858 -7.330 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.626 7.023 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.233 5.573 -5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.567 5.506 -8.777 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.071 6.237 -8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.288 3.475 -7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.032 3.669 -8.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.682 3.264 -7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.890 4.817 -7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.168 4.629 -6.260 1.00 0.00 H new ATOM 920 N CYS A 59 5.827 5.078 -2.851 1.00 0.00 N ATOM 921 CA CYS A 59 6.373 4.389 -1.694 1.00 0.00 C ATOM 922 C CYS A 59 5.429 3.242 -1.327 1.00 0.00 C ATOM 923 O CYS A 59 5.878 2.143 -1.005 1.00 0.00 O ATOM 924 CB CYS A 59 6.594 5.344 -0.519 1.00 0.00 C ATOM 925 SG CYS A 59 5.070 6.107 0.147 1.00 0.00 S ATOM 0 H CYS A 59 5.074 5.733 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 59 7.355 3.985 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.092 4.801 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.272 6.137 -0.836 1.00 0.00 H new ATOM 930 N ASN A 60 4.139 3.538 -1.389 1.00 0.00 N ATOM 931 CA ASN A 60 3.128 2.545 -1.068 1.00 0.00 C ATOM 932 C ASN A 60 2.929 1.618 -2.269 1.00 0.00 C ATOM 933 O ASN A 60 3.898 1.118 -2.839 1.00 0.00 O ATOM 934 CB ASN A 60 1.785 3.208 -0.755 1.00 0.00 C ATOM 935 CG ASN A 60 1.197 3.871 -2.002 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.881 4.135 -2.977 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.106 4.123 -1.917 1.00 0.00 N ATOM 0 H ASN A 60 3.771 4.451 -1.657 1.00 0.00 H new ATOM 0 HA ASN A 60 3.468 1.988 -0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.088 2.463 -0.372 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.917 3.953 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.592 4.563 -2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.619 3.876 -1.071 1.00 0.00 H new