USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 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 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 27 THR OG1 : rot -24:sc= -0.428 USER MOD Set 2.2: A 28 THR OG1 : rot 105:sc= 1.26 USER MOD Single : A 8 CYS SG : rot -62:sc= -0.185 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 72:sc= 0.0314 USER MOD Single : A 20 SER OG : rot 53:sc= 0.395 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 128:sc= 1.46 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.361 K(o=-0.36,f=-2.3!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.015) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 154:sc= -0.283 (180deg=-2.78!) USER MOD Single : A 47 SER OG : rot -97:sc= 1.18 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HE2:sc= -3.49 K(o=-3.5,f=-7.2!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= -0.0738 X(o=-0.074,f=-0.025) USER MOD Single : A 67 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -7.448 8.449 -3.152 1.00 0.00 N ATOM 42 CA CYS A 8 -7.486 8.035 -1.716 1.00 0.00 C ATOM 43 C CYS A 8 -8.091 6.633 -1.561 1.00 0.00 C ATOM 44 O CYS A 8 -9.048 6.441 -0.834 1.00 0.00 O ATOM 45 CB CYS A 8 -8.350 9.087 -1.020 1.00 0.00 C ATOM 46 SG CYS A 8 -8.357 8.790 0.765 1.00 0.00 S ATOM 0 HA CYS A 8 -6.487 7.980 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.965 10.085 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.368 9.050 -1.408 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.880 7.625 1.009 1.00 0.00 H new ATOM 52 N SER A 9 -7.533 5.653 -2.228 1.00 0.00 N ATOM 53 CA SER A 9 -8.052 4.258 -2.119 1.00 0.00 C ATOM 54 C SER A 9 -6.989 3.288 -2.650 1.00 0.00 C ATOM 55 O SER A 9 -6.121 3.676 -3.409 1.00 0.00 O ATOM 56 CB SER A 9 -9.297 4.202 -2.998 1.00 0.00 C ATOM 57 OG SER A 9 -9.120 5.032 -4.140 1.00 0.00 O ATOM 0 H SER A 9 -6.732 5.763 -2.849 1.00 0.00 H new ATOM 0 HA SER A 9 -8.284 3.983 -1.090 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.487 3.175 -3.310 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.168 4.529 -2.431 1.00 0.00 H new ATOM 0 HG SER A 9 -9.922 4.991 -4.702 1.00 0.00 H new ATOM 63 N ILE A 10 -7.042 2.037 -2.258 1.00 0.00 N ATOM 64 CA ILE A 10 -6.021 1.054 -2.747 1.00 0.00 C ATOM 65 C ILE A 10 -6.227 0.756 -4.237 1.00 0.00 C ATOM 66 O ILE A 10 -5.277 0.612 -4.981 1.00 0.00 O ATOM 67 CB ILE A 10 -6.240 -0.207 -1.900 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.948 0.122 -0.438 1.00 0.00 C ATOM 69 CG2 ILE A 10 -5.299 -1.327 -2.360 1.00 0.00 C ATOM 70 CD1 ILE A 10 -6.340 -1.067 0.443 1.00 0.00 C ATOM 0 H ILE A 10 -7.744 1.655 -1.624 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.005 1.436 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.271 -0.541 -2.015 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.890 0.349 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.503 1.010 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.465 -2.215 -1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.497 -1.562 -3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.265 -1.001 -2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.131 -0.831 1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.404 -1.273 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.765 -1.944 0.147 1.00 0.00 H new ATOM 82 N VAL A 11 -7.456 0.634 -4.667 1.00 0.00 N ATOM 83 CA VAL A 11 -7.725 0.308 -6.107 1.00 0.00 C ATOM 84 C VAL A 11 -7.062 1.347 -7.027 1.00 0.00 C ATOM 85 O VAL A 11 -6.429 1.002 -8.007 1.00 0.00 O ATOM 86 CB VAL A 11 -9.256 0.361 -6.241 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.666 0.065 -7.687 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.892 -0.678 -5.309 1.00 0.00 C ATOM 0 H VAL A 11 -8.287 0.745 -4.087 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.322 -0.663 -6.394 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.601 1.358 -5.967 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.752 0.105 -7.773 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.222 0.808 -8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.316 -0.928 -7.968 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.977 -0.638 -5.406 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.540 -1.673 -5.580 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.612 -0.462 -4.278 1.00 0.00 H new ATOM 98 N SER A 12 -7.206 2.608 -6.718 1.00 0.00 N ATOM 99 CA SER A 12 -6.589 3.678 -7.569 1.00 0.00 C ATOM 100 C SER A 12 -5.064 3.534 -7.637 1.00 0.00 C ATOM 101 O SER A 12 -4.463 3.683 -8.685 1.00 0.00 O ATOM 102 CB SER A 12 -6.949 4.989 -6.876 1.00 0.00 C ATOM 103 OG SER A 12 -6.785 6.064 -7.791 1.00 0.00 O ATOM 0 H SER A 12 -7.726 2.949 -5.910 1.00 0.00 H new ATOM 0 HA SER A 12 -6.954 3.624 -8.595 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.978 4.954 -6.519 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.313 5.139 -6.003 1.00 0.00 H new ATOM 0 HG SER A 12 -7.017 6.908 -7.350 1.00 0.00 H new ATOM 109 N PHE A 13 -4.436 3.273 -6.522 1.00 0.00 N ATOM 110 CA PHE A 13 -2.939 3.149 -6.498 1.00 0.00 C ATOM 111 C PHE A 13 -2.457 2.021 -7.422 1.00 0.00 C ATOM 112 O PHE A 13 -1.527 2.194 -8.188 1.00 0.00 O ATOM 113 CB PHE A 13 -2.587 2.839 -5.034 1.00 0.00 C ATOM 114 CG PHE A 13 -1.089 2.675 -4.881 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.260 3.801 -4.804 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.534 1.392 -4.816 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.125 3.641 -4.665 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.850 1.232 -4.676 1.00 0.00 C ATOM 119 CZ PHE A 13 1.680 2.356 -4.601 1.00 0.00 C ATOM 0 H PHE A 13 -4.893 3.139 -5.620 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.456 4.059 -6.855 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.940 3.644 -4.389 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.095 1.929 -4.715 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.688 4.792 -4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.174 0.524 -4.874 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.765 4.509 -4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.277 0.241 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.748 2.233 -4.494 1.00 0.00 H new ATOM 129 N LEU A 14 -3.072 0.874 -7.344 1.00 0.00 N ATOM 130 CA LEU A 14 -2.645 -0.274 -8.205 1.00 0.00 C ATOM 131 C LEU A 14 -2.816 0.070 -9.690 1.00 0.00 C ATOM 132 O LEU A 14 -1.986 -0.268 -10.512 1.00 0.00 O ATOM 133 CB LEU A 14 -3.550 -1.441 -7.802 1.00 0.00 C ATOM 134 CG LEU A 14 -3.336 -1.773 -6.322 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.321 -2.860 -5.897 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.904 -2.275 -6.111 1.00 0.00 C ATOM 0 H LEU A 14 -3.855 0.678 -6.720 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.592 -0.518 -8.067 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.594 -1.182 -7.979 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.329 -2.314 -8.416 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.499 -0.877 -5.723 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.169 -3.097 -4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.341 -2.505 -6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.157 -3.755 -6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.753 -2.511 -5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.740 -3.170 -6.711 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.199 -1.501 -6.414 1.00 0.00 H new ATOM 148 N ALA A 15 -3.888 0.737 -10.038 1.00 0.00 N ATOM 149 CA ALA A 15 -4.120 1.105 -11.473 1.00 0.00 C ATOM 150 C ALA A 15 -2.974 1.982 -11.986 1.00 0.00 C ATOM 151 O ALA A 15 -2.465 1.786 -13.074 1.00 0.00 O ATOM 152 CB ALA A 15 -5.433 1.889 -11.482 1.00 0.00 C ATOM 0 H ALA A 15 -4.615 1.044 -9.391 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.166 0.227 -12.117 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.668 2.193 -12.502 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.235 1.260 -11.096 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.333 2.774 -10.854 1.00 0.00 H new ATOM 158 N ARG A 16 -2.574 2.950 -11.207 1.00 0.00 N ATOM 159 CA ARG A 16 -1.464 3.860 -11.630 1.00 0.00 C ATOM 160 C ARG A 16 -0.180 3.059 -11.857 1.00 0.00 C ATOM 161 O ARG A 16 0.658 3.430 -12.657 1.00 0.00 O ATOM 162 CB ARG A 16 -1.301 4.849 -10.477 1.00 0.00 C ATOM 163 CG ARG A 16 -2.521 5.775 -10.445 1.00 0.00 C ATOM 164 CD ARG A 16 -2.507 6.618 -9.167 1.00 0.00 C ATOM 165 NE ARG A 16 -1.332 7.523 -9.308 1.00 0.00 N ATOM 166 CZ ARG A 16 -1.319 8.674 -8.694 1.00 0.00 C ATOM 167 NH1 ARG A 16 -1.728 8.759 -7.457 1.00 0.00 N ATOM 168 NH2 ARG A 16 -0.899 9.740 -9.317 1.00 0.00 N ATOM 0 H ARG A 16 -2.969 3.153 -10.289 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.679 4.371 -12.568 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.208 4.315 -9.532 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.388 5.431 -10.605 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.517 6.426 -11.319 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.436 5.185 -10.491 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.431 7.186 -9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.415 5.989 -8.282 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.538 7.243 -9.884 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.058 7.925 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.718 9.659 -6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.581 9.674 -10.284 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.889 10.640 -8.837 1.00 0.00 H new ATOM 182 N LEU A 17 -0.030 1.952 -11.175 1.00 0.00 N ATOM 183 CA LEU A 17 1.187 1.108 -11.362 1.00 0.00 C ATOM 184 C LEU A 17 0.895 -0.022 -12.367 1.00 0.00 C ATOM 185 O LEU A 17 1.675 -0.942 -12.518 1.00 0.00 O ATOM 186 CB LEU A 17 1.476 0.532 -9.973 1.00 0.00 C ATOM 187 CG LEU A 17 2.886 -0.067 -9.935 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.920 1.060 -9.919 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.041 -0.918 -8.672 1.00 0.00 C ATOM 0 H LEU A 17 -0.701 1.596 -10.494 1.00 0.00 H new ATOM 0 HA LEU A 17 2.033 1.672 -11.756 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.384 1.315 -9.220 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.740 -0.234 -9.728 1.00 0.00 H new ATOM 0 HG LEU A 17 3.041 -0.689 -10.817 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.923 0.633 -9.892 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.809 1.669 -10.816 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.766 1.682 -9.037 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.043 -1.346 -8.642 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.886 -0.294 -7.792 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.304 -1.721 -8.682 1.00 0.00 H new ATOM 201 N GLY A 18 -0.225 0.039 -13.058 1.00 0.00 N ATOM 202 CA GLY A 18 -0.559 -1.031 -14.043 1.00 0.00 C ATOM 203 C GLY A 18 -0.863 -2.328 -13.292 1.00 0.00 C ATOM 204 O GLY A 18 -0.620 -3.412 -13.789 1.00 0.00 O ATOM 0 H GLY A 18 -0.917 0.784 -12.978 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.419 -0.734 -14.643 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.273 -1.181 -14.731 1.00 0.00 H new ATOM 208 N CYS A 19 -1.377 -2.223 -12.092 1.00 0.00 N ATOM 209 CA CYS A 19 -1.683 -3.448 -11.294 1.00 0.00 C ATOM 210 C CYS A 19 -3.145 -3.460 -10.842 1.00 0.00 C ATOM 211 O CYS A 19 -3.729 -2.431 -10.562 1.00 0.00 O ATOM 212 CB CYS A 19 -0.759 -3.362 -10.079 1.00 0.00 C ATOM 213 SG CYS A 19 0.924 -3.820 -10.563 1.00 0.00 S ATOM 0 H CYS A 19 -1.598 -1.340 -11.631 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.530 -4.357 -11.876 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.769 -2.351 -9.673 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.115 -4.026 -9.291 1.00 0.00 H new ATOM 0 HG CYS A 19 1.436 -2.877 -11.297 1.00 0.00 H new ATOM 219 N SER A 20 -3.732 -4.627 -10.764 1.00 0.00 N ATOM 220 CA SER A 20 -5.154 -4.735 -10.316 1.00 0.00 C ATOM 221 C SER A 20 -5.503 -6.197 -10.005 1.00 0.00 C ATOM 222 O SER A 20 -6.643 -6.606 -10.120 1.00 0.00 O ATOM 223 CB SER A 20 -5.986 -4.214 -11.489 1.00 0.00 C ATOM 224 OG SER A 20 -6.496 -2.926 -11.163 1.00 0.00 O ATOM 0 H SER A 20 -3.285 -5.515 -10.993 1.00 0.00 H new ATOM 0 HA SER A 20 -5.344 -4.166 -9.406 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.374 -4.159 -12.389 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.806 -4.900 -11.702 1.00 0.00 H new ATOM 0 HG SER A 20 -5.760 -2.346 -10.876 1.00 0.00 H new ATOM 230 N SER A 21 -4.530 -6.983 -9.611 1.00 0.00 N ATOM 231 CA SER A 21 -4.798 -8.419 -9.292 1.00 0.00 C ATOM 232 C SER A 21 -4.645 -8.682 -7.786 1.00 0.00 C ATOM 233 O SER A 21 -5.134 -9.670 -7.272 1.00 0.00 O ATOM 234 CB SER A 21 -3.747 -9.198 -10.082 1.00 0.00 C ATOM 235 OG SER A 21 -4.000 -9.048 -11.473 1.00 0.00 O ATOM 0 H SER A 21 -3.560 -6.690 -9.497 1.00 0.00 H new ATOM 0 HA SER A 21 -5.814 -8.713 -9.555 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.749 -8.833 -9.840 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.776 -10.252 -9.807 1.00 0.00 H new ATOM 0 HG SER A 21 -3.327 -9.545 -11.983 1.00 0.00 H new ATOM 241 N CYS A 22 -3.969 -7.808 -7.077 1.00 0.00 N ATOM 242 CA CYS A 22 -3.783 -8.008 -5.605 1.00 0.00 C ATOM 243 C CYS A 22 -4.866 -7.269 -4.801 1.00 0.00 C ATOM 244 O CYS A 22 -4.822 -7.237 -3.587 1.00 0.00 O ATOM 245 CB CYS A 22 -2.406 -7.415 -5.304 1.00 0.00 C ATOM 246 SG CYS A 22 -1.133 -8.381 -6.151 1.00 0.00 S ATOM 0 H CYS A 22 -3.538 -6.964 -7.455 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.859 -9.060 -5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.367 -6.376 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.224 -7.418 -4.229 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.371 -7.585 -6.841 1.00 0.00 H new ATOM 252 N LEU A 23 -5.821 -6.661 -5.464 1.00 0.00 N ATOM 253 CA LEU A 23 -6.885 -5.905 -4.730 1.00 0.00 C ATOM 254 C LEU A 23 -7.645 -6.824 -3.763 1.00 0.00 C ATOM 255 O LEU A 23 -7.976 -6.429 -2.664 1.00 0.00 O ATOM 256 CB LEU A 23 -7.818 -5.372 -5.830 1.00 0.00 C ATOM 257 CG LEU A 23 -8.984 -4.585 -5.217 1.00 0.00 C ATOM 258 CD1 LEU A 23 -8.465 -3.352 -4.470 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.924 -4.129 -6.338 1.00 0.00 C ATOM 0 H LEU A 23 -5.909 -6.656 -6.480 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.470 -5.103 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.257 -4.731 -6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.204 -6.203 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.514 -5.228 -4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.305 -2.806 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.792 -3.666 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.928 -2.706 -5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.755 -3.569 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.378 -3.493 -7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.308 -5.001 -6.868 1.00 0.00 H new ATOM 271 N ASP A 24 -7.950 -8.029 -4.169 1.00 0.00 N ATOM 272 CA ASP A 24 -8.721 -8.964 -3.279 1.00 0.00 C ATOM 273 C ASP A 24 -8.053 -9.170 -1.908 1.00 0.00 C ATOM 274 O ASP A 24 -8.733 -9.300 -0.907 1.00 0.00 O ATOM 275 CB ASP A 24 -8.756 -10.294 -4.037 1.00 0.00 C ATOM 276 CG ASP A 24 -9.659 -10.170 -5.266 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.590 -9.382 -5.221 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.406 -10.870 -6.235 1.00 0.00 O ATOM 0 H ASP A 24 -7.700 -8.412 -5.081 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.710 -8.557 -3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.748 -10.575 -4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.123 -11.085 -3.384 1.00 0.00 H new ATOM 283 N TYR A 25 -6.745 -9.234 -1.849 1.00 0.00 N ATOM 284 CA TYR A 25 -6.069 -9.472 -0.530 1.00 0.00 C ATOM 285 C TYR A 25 -6.298 -8.304 0.438 1.00 0.00 C ATOM 286 O TYR A 25 -6.517 -8.510 1.618 1.00 0.00 O ATOM 287 CB TYR A 25 -4.579 -9.604 -0.852 1.00 0.00 C ATOM 288 CG TYR A 25 -4.339 -10.897 -1.589 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.481 -12.120 -0.922 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.972 -10.874 -2.940 1.00 0.00 C ATOM 291 CE1 TYR A 25 -4.257 -13.320 -1.606 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.748 -12.074 -3.624 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.891 -13.297 -2.957 1.00 0.00 C ATOM 294 OH TYR A 25 -3.671 -14.481 -3.633 1.00 0.00 O ATOM 0 H TYR A 25 -6.119 -9.133 -2.648 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.468 -10.361 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.251 -8.760 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.994 -9.582 0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.763 -12.137 0.120 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.862 -9.931 -3.454 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.366 -14.263 -1.092 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.465 -12.057 -4.666 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.426 -14.287 -4.562 1.00 0.00 H new ATOM 304 N PHE A 26 -6.245 -7.090 -0.041 1.00 0.00 N ATOM 305 CA PHE A 26 -6.454 -5.917 0.866 1.00 0.00 C ATOM 306 C PHE A 26 -7.918 -5.844 1.320 1.00 0.00 C ATOM 307 O PHE A 26 -8.209 -5.542 2.459 1.00 0.00 O ATOM 308 CB PHE A 26 -6.076 -4.692 0.031 1.00 0.00 C ATOM 309 CG PHE A 26 -4.582 -4.691 -0.196 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.718 -4.224 0.802 1.00 0.00 C ATOM 311 CD2 PHE A 26 -4.060 -5.163 -1.407 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.333 -4.231 0.591 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.676 -5.169 -1.619 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.813 -4.704 -0.620 1.00 0.00 C ATOM 0 H PHE A 26 -6.067 -6.857 -1.018 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.853 -5.986 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.602 -4.711 -0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.379 -3.779 0.544 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.120 -3.858 1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.726 -5.523 -2.178 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.667 -3.872 1.362 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.274 -5.532 -2.553 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.745 -4.710 -0.783 1.00 0.00 H new ATOM 324 N THR A 27 -8.834 -6.115 0.429 1.00 0.00 N ATOM 325 CA THR A 27 -10.284 -6.058 0.798 1.00 0.00 C ATOM 326 C THR A 27 -10.618 -7.129 1.842 1.00 0.00 C ATOM 327 O THR A 27 -11.300 -6.867 2.816 1.00 0.00 O ATOM 328 CB THR A 27 -11.050 -6.326 -0.501 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.607 -7.552 -1.066 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.813 -5.188 -1.499 1.00 0.00 C ATOM 0 H THR A 27 -8.644 -6.374 -0.539 1.00 0.00 H new ATOM 0 HA THR A 27 -10.548 -5.095 1.235 1.00 0.00 H new ATOM 0 HB THR A 27 -12.116 -6.386 -0.279 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.702 -7.751 -0.748 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.363 -5.390 -2.418 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.159 -4.248 -1.068 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.748 -5.115 -1.721 1.00 0.00 H new ATOM 338 N THR A 28 -10.147 -8.331 1.642 1.00 0.00 N ATOM 339 CA THR A 28 -10.438 -9.434 2.613 1.00 0.00 C ATOM 340 C THR A 28 -9.780 -9.170 3.975 1.00 0.00 C ATOM 341 O THR A 28 -10.091 -9.833 4.948 1.00 0.00 O ATOM 342 CB THR A 28 -9.850 -10.699 1.980 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.174 -10.732 0.598 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.429 -11.936 2.671 1.00 0.00 C ATOM 0 H THR A 28 -9.570 -8.601 0.845 1.00 0.00 H new ATOM 0 HA THR A 28 -11.509 -9.522 2.798 1.00 0.00 H new ATOM 0 HB THR A 28 -8.767 -10.693 2.099 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.381 -10.501 0.070 1.00 0.00 H new ATOM 0 HG21 THR A 28 -10.010 -12.835 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.178 -11.912 3.731 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.513 -11.944 2.555 1.00 0.00 H new ATOM 352 N GLN A 29 -8.858 -8.238 4.057 1.00 0.00 N ATOM 353 CA GLN A 29 -8.170 -7.978 5.360 1.00 0.00 C ATOM 354 C GLN A 29 -8.731 -6.739 6.081 1.00 0.00 C ATOM 355 O GLN A 29 -8.411 -6.499 7.231 1.00 0.00 O ATOM 356 CB GLN A 29 -6.711 -7.753 4.975 1.00 0.00 C ATOM 357 CG GLN A 29 -6.159 -9.011 4.295 1.00 0.00 C ATOM 358 CD GLN A 29 -5.784 -10.050 5.358 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.605 -9.720 6.514 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.638 -11.302 5.011 1.00 0.00 N ATOM 0 H GLN A 29 -8.555 -7.650 3.281 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.310 -8.805 6.056 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.629 -6.899 4.303 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.122 -7.519 5.862 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.903 -9.425 3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.285 -8.758 3.695 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.787 -11.583 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.375 -11.997 5.709 1.00 0.00 H new ATOM 369 N GLY A 30 -9.556 -5.953 5.431 1.00 0.00 N ATOM 370 CA GLY A 30 -10.121 -4.739 6.105 1.00 0.00 C ATOM 371 C GLY A 30 -9.349 -3.469 5.694 1.00 0.00 C ATOM 372 O GLY A 30 -9.631 -2.388 6.176 1.00 0.00 O ATOM 0 H GLY A 30 -9.862 -6.098 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.173 -4.630 5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.073 -4.864 7.187 1.00 0.00 H new ATOM 376 N LEU A 31 -8.397 -3.587 4.798 1.00 0.00 N ATOM 377 CA LEU A 31 -7.633 -2.384 4.345 1.00 0.00 C ATOM 378 C LEU A 31 -8.182 -1.914 2.998 1.00 0.00 C ATOM 379 O LEU A 31 -8.087 -2.616 2.009 1.00 0.00 O ATOM 380 CB LEU A 31 -6.187 -2.855 4.195 1.00 0.00 C ATOM 381 CG LEU A 31 -5.611 -3.178 5.576 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.685 -4.687 5.823 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.150 -2.723 5.641 1.00 0.00 C ATOM 0 H LEU A 31 -8.117 -4.466 4.362 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.712 -1.552 5.044 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.145 -3.737 3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.590 -2.082 3.711 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.189 -2.656 6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.274 -4.915 6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.724 -5.012 5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.109 -5.209 5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.741 -2.953 6.625 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.573 -3.243 4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.096 -1.648 5.468 1.00 0.00 H new ATOM 395 N THR A 32 -8.773 -0.746 2.954 1.00 0.00 N ATOM 396 CA THR A 32 -9.346 -0.256 1.662 1.00 0.00 C ATOM 397 C THR A 32 -8.623 0.995 1.146 1.00 0.00 C ATOM 398 O THR A 32 -8.717 1.313 -0.025 1.00 0.00 O ATOM 399 CB THR A 32 -10.811 0.060 1.971 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.881 0.979 3.051 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.548 -1.229 2.341 1.00 0.00 C ATOM 0 H THR A 32 -8.883 -0.116 3.748 1.00 0.00 H new ATOM 0 HA THR A 32 -9.235 -1.004 0.877 1.00 0.00 H new ATOM 0 HB THR A 32 -11.280 0.501 1.091 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.819 1.182 3.247 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.591 -1.001 2.561 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.497 -1.929 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.081 -1.676 3.219 1.00 0.00 H new ATOM 409 N THR A 33 -7.926 1.723 1.992 1.00 0.00 N ATOM 410 CA THR A 33 -7.234 2.962 1.500 1.00 0.00 C ATOM 411 C THR A 33 -5.708 2.816 1.515 1.00 0.00 C ATOM 412 O THR A 33 -5.144 1.990 2.212 1.00 0.00 O ATOM 413 CB THR A 33 -7.659 4.088 2.448 1.00 0.00 C ATOM 414 OG1 THR A 33 -8.980 3.855 2.922 1.00 0.00 O ATOM 415 CG2 THR A 33 -7.613 5.424 1.701 1.00 0.00 C ATOM 0 H THR A 33 -7.807 1.518 2.984 1.00 0.00 H new ATOM 0 HA THR A 33 -7.512 3.162 0.465 1.00 0.00 H new ATOM 0 HB THR A 33 -6.977 4.117 3.298 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.242 4.579 3.528 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.915 6.227 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.598 5.609 1.348 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.293 5.388 0.850 1.00 0.00 H new ATOM 423 N ILE A 34 -5.043 3.641 0.746 1.00 0.00 N ATOM 424 CA ILE A 34 -3.556 3.604 0.682 1.00 0.00 C ATOM 425 C ILE A 34 -2.958 4.069 2.016 1.00 0.00 C ATOM 426 O ILE A 34 -1.897 3.634 2.416 1.00 0.00 O ATOM 427 CB ILE A 34 -3.189 4.563 -0.463 1.00 0.00 C ATOM 428 CG1 ILE A 34 -1.696 4.448 -0.734 1.00 0.00 C ATOM 429 CG2 ILE A 34 -3.542 6.010 -0.097 1.00 0.00 C ATOM 430 CD1 ILE A 34 -1.386 4.944 -2.147 1.00 0.00 C ATOM 0 H ILE A 34 -5.477 4.348 0.152 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.166 2.602 0.505 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.756 4.293 -1.354 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.138 5.033 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.376 3.412 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.273 6.670 -0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.612 6.086 0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.992 6.304 0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.316 4.859 -2.336 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.931 4.340 -2.872 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.690 5.987 -2.241 1.00 0.00 H new ATOM 442 N TYR A 35 -3.642 4.954 2.700 1.00 0.00 N ATOM 443 CA TYR A 35 -3.127 5.459 4.011 1.00 0.00 C ATOM 444 C TYR A 35 -2.920 4.296 4.983 1.00 0.00 C ATOM 445 O TYR A 35 -2.105 4.369 5.885 1.00 0.00 O ATOM 446 CB TYR A 35 -4.195 6.423 4.527 1.00 0.00 C ATOM 447 CG TYR A 35 -3.985 7.772 3.883 1.00 0.00 C ATOM 448 CD1 TYR A 35 -3.123 8.700 4.480 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.643 8.095 2.688 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.918 9.949 3.884 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.437 9.345 2.093 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.574 10.272 2.692 1.00 0.00 C ATOM 453 OH TYR A 35 -3.369 11.503 2.104 1.00 0.00 O ATOM 0 H TYR A 35 -4.536 5.349 2.406 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.162 5.956 3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.190 6.044 4.293 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.133 6.509 5.612 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.616 8.452 5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.308 7.380 2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.253 10.664 4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.943 9.595 1.172 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.899 11.565 1.282 1.00 0.00 H new ATOM 463 N GLN A 36 -3.634 3.220 4.789 1.00 0.00 N ATOM 464 CA GLN A 36 -3.469 2.037 5.682 1.00 0.00 C ATOM 465 C GLN A 36 -2.104 1.391 5.415 1.00 0.00 C ATOM 466 O GLN A 36 -1.501 0.804 6.293 1.00 0.00 O ATOM 467 CB GLN A 36 -4.600 1.083 5.289 1.00 0.00 C ATOM 468 CG GLN A 36 -5.950 1.724 5.619 1.00 0.00 C ATOM 469 CD GLN A 36 -6.253 1.541 7.105 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.484 2.501 7.815 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.266 0.337 7.607 1.00 0.00 N ATOM 0 H GLN A 36 -4.326 3.109 4.048 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.511 2.295 6.740 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.544 0.856 4.224 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.494 0.138 5.822 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.931 2.785 5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.737 1.269 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.072 -0.467 7.010 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.470 0.199 8.597 1.00 0.00 H new ATOM 480 N ILE A 37 -1.625 1.488 4.198 1.00 0.00 N ATOM 481 CA ILE A 37 -0.303 0.870 3.853 1.00 0.00 C ATOM 482 C ILE A 37 0.827 1.919 3.764 1.00 0.00 C ATOM 483 O ILE A 37 1.942 1.592 3.400 1.00 0.00 O ATOM 484 CB ILE A 37 -0.519 0.191 2.495 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.939 1.230 1.450 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.613 -0.871 2.624 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.762 0.645 0.047 1.00 0.00 C ATOM 0 H ILE A 37 -2.091 1.968 3.428 1.00 0.00 H new ATOM 0 HA ILE A 37 0.012 0.168 4.625 1.00 0.00 H new ATOM 0 HB ILE A 37 0.413 -0.278 2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.978 1.519 1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.338 2.133 1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.767 -1.354 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.311 -1.617 3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.542 -0.400 2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.061 1.384 -0.696 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.284 0.378 -0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.382 -0.245 -0.057 1.00 0.00 H new ATOM 499 N GLU A 38 0.562 3.163 4.091 1.00 0.00 N ATOM 500 CA GLU A 38 1.640 4.209 4.024 1.00 0.00 C ATOM 501 C GLU A 38 2.807 3.862 4.955 1.00 0.00 C ATOM 502 O GLU A 38 3.950 4.159 4.663 1.00 0.00 O ATOM 503 CB GLU A 38 0.983 5.517 4.469 1.00 0.00 C ATOM 504 CG GLU A 38 0.191 6.115 3.306 1.00 0.00 C ATOM 505 CD GLU A 38 1.156 6.691 2.268 1.00 0.00 C ATOM 506 OE1 GLU A 38 1.914 7.578 2.622 1.00 0.00 O ATOM 507 OE2 GLU A 38 1.119 6.236 1.137 1.00 0.00 O ATOM 0 H GLU A 38 -0.350 3.500 4.400 1.00 0.00 H new ATOM 0 HA GLU A 38 2.051 4.281 3.017 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.322 5.334 5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.744 6.222 4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.436 5.350 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.475 6.897 3.671 1.00 0.00 H new ATOM 514 N HIS A 39 2.526 3.257 6.083 1.00 0.00 N ATOM 515 CA HIS A 39 3.615 2.913 7.049 1.00 0.00 C ATOM 516 C HIS A 39 4.151 1.503 6.795 1.00 0.00 C ATOM 517 O HIS A 39 5.273 1.188 7.144 1.00 0.00 O ATOM 518 CB HIS A 39 2.950 2.970 8.422 1.00 0.00 C ATOM 519 CG HIS A 39 2.602 4.390 8.760 1.00 0.00 C ATOM 520 ND1 HIS A 39 3.557 5.307 9.169 1.00 0.00 N ATOM 521 CD2 HIS A 39 1.407 5.066 8.761 1.00 0.00 C ATOM 522 CE1 HIS A 39 2.926 6.472 9.399 1.00 0.00 C ATOM 523 NE2 HIS A 39 1.614 6.381 9.165 1.00 0.00 N ATOM 0 H HIS A 39 1.588 2.986 6.377 1.00 0.00 H new ATOM 0 HA HIS A 39 4.461 3.594 6.958 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.050 2.355 8.426 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.620 2.560 9.178 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.452 4.642 8.489 1.00 0.00 H new ATOM 0 HE1 HIS A 39 3.420 7.372 9.733 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.915 7.117 9.262 1.00 0.00 H new ATOM 531 N TYR A 40 3.353 0.652 6.209 1.00 0.00 N ATOM 532 CA TYR A 40 3.809 -0.748 5.954 1.00 0.00 C ATOM 533 C TYR A 40 5.052 -0.760 5.061 1.00 0.00 C ATOM 534 O TYR A 40 5.127 -0.063 4.068 1.00 0.00 O ATOM 535 CB TYR A 40 2.636 -1.432 5.245 1.00 0.00 C ATOM 536 CG TYR A 40 1.652 -1.945 6.271 1.00 0.00 C ATOM 537 CD1 TYR A 40 0.830 -1.052 6.967 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.568 -3.319 6.527 1.00 0.00 C ATOM 539 CE1 TYR A 40 -0.078 -1.532 7.919 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.662 -3.799 7.480 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.161 -2.907 8.176 1.00 0.00 C ATOM 542 OH TYR A 40 -1.054 -3.380 9.115 1.00 0.00 O ATOM 0 H TYR A 40 2.406 0.864 5.895 1.00 0.00 H new ATOM 0 HA TYR A 40 4.082 -1.257 6.878 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.143 -0.728 4.574 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.000 -2.256 4.631 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.896 0.008 6.770 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.202 -4.008 5.989 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.714 -0.843 8.455 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.598 -4.859 7.678 1.00 0.00 H new ATOM 0 HH TYR A 40 -0.985 -4.356 9.170 1.00 0.00 H new ATOM 552 N SER A 41 6.017 -1.574 5.406 1.00 0.00 N ATOM 553 CA SER A 41 7.258 -1.679 4.588 1.00 0.00 C ATOM 554 C SER A 41 7.140 -2.899 3.672 1.00 0.00 C ATOM 555 O SER A 41 6.104 -3.529 3.614 1.00 0.00 O ATOM 556 CB SER A 41 8.391 -1.866 5.594 1.00 0.00 C ATOM 557 OG SER A 41 8.392 -0.779 6.510 1.00 0.00 O ATOM 0 H SER A 41 5.995 -2.176 6.229 1.00 0.00 H new ATOM 0 HA SER A 41 7.431 -0.805 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.265 -2.807 6.129 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.348 -1.920 5.075 1.00 0.00 H new ATOM 0 HG SER A 41 9.118 -0.898 7.158 1.00 0.00 H new ATOM 563 N MET A 42 8.178 -3.230 2.952 1.00 0.00 N ATOM 564 CA MET A 42 8.105 -4.412 2.034 1.00 0.00 C ATOM 565 C MET A 42 7.868 -5.707 2.827 1.00 0.00 C ATOM 566 O MET A 42 7.110 -6.564 2.415 1.00 0.00 O ATOM 567 CB MET A 42 9.459 -4.450 1.325 1.00 0.00 C ATOM 568 CG MET A 42 9.603 -3.202 0.452 1.00 0.00 C ATOM 569 SD MET A 42 11.202 -3.237 -0.391 1.00 0.00 S ATOM 570 CE MET A 42 10.860 -4.666 -1.446 1.00 0.00 C ATOM 0 H MET A 42 9.071 -2.738 2.957 1.00 0.00 H new ATOM 0 HA MET A 42 7.278 -4.329 1.329 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.266 -4.492 2.057 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.538 -5.348 0.713 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.795 -3.161 -0.279 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.523 -2.305 1.066 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.473 -4.609 -2.345 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.094 -5.582 -0.904 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.806 -4.669 -1.725 1.00 0.00 H new ATOM 580 N ASP A 43 8.505 -5.850 3.964 1.00 0.00 N ATOM 581 CA ASP A 43 8.316 -7.089 4.791 1.00 0.00 C ATOM 582 C ASP A 43 6.899 -7.129 5.374 1.00 0.00 C ATOM 583 O ASP A 43 6.268 -8.166 5.438 1.00 0.00 O ATOM 584 CB ASP A 43 9.354 -6.992 5.914 1.00 0.00 C ATOM 585 CG ASP A 43 10.764 -7.183 5.344 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.888 -7.815 4.306 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.698 -6.695 5.959 1.00 0.00 O ATOM 0 H ASP A 43 9.149 -5.163 4.357 1.00 0.00 H new ATOM 0 HA ASP A 43 8.443 -7.996 4.200 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.280 -6.022 6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.154 -7.749 6.672 1.00 0.00 H new ATOM 592 N ASP A 44 6.413 -5.999 5.805 1.00 0.00 N ATOM 593 CA ASP A 44 5.042 -5.936 6.402 1.00 0.00 C ATOM 594 C ASP A 44 3.983 -6.331 5.366 1.00 0.00 C ATOM 595 O ASP A 44 2.993 -6.958 5.691 1.00 0.00 O ATOM 596 CB ASP A 44 4.853 -4.478 6.814 1.00 0.00 C ATOM 597 CG ASP A 44 5.757 -4.146 8.008 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.085 -5.055 8.754 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.107 -2.986 8.155 1.00 0.00 O ATOM 0 H ASP A 44 6.908 -5.108 5.771 1.00 0.00 H new ATOM 0 HA ASP A 44 4.936 -6.621 7.243 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.089 -3.822 5.976 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.810 -4.298 7.076 1.00 0.00 H new ATOM 604 N LEU A 45 4.177 -5.951 4.128 1.00 0.00 N ATOM 605 CA LEU A 45 3.175 -6.284 3.067 1.00 0.00 C ATOM 606 C LEU A 45 3.086 -7.798 2.861 1.00 0.00 C ATOM 607 O LEU A 45 2.025 -8.325 2.585 1.00 0.00 O ATOM 608 CB LEU A 45 3.670 -5.598 1.794 1.00 0.00 C ATOM 609 CG LEU A 45 2.590 -5.711 0.715 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.411 -4.791 1.066 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.176 -5.310 -0.641 1.00 0.00 C ATOM 0 H LEU A 45 4.988 -5.423 3.805 1.00 0.00 H new ATOM 0 HA LEU A 45 2.177 -5.945 3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.894 -4.550 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.595 -6.062 1.451 1.00 0.00 H new ATOM 0 HG LEU A 45 2.237 -6.741 0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.644 -4.873 0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.993 -5.086 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.759 -3.760 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.406 -5.391 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.534 -4.282 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.006 -5.972 -0.889 1.00 0.00 H new ATOM 623 N ALA A 46 4.187 -8.508 2.987 1.00 0.00 N ATOM 624 CA ALA A 46 4.149 -9.996 2.791 1.00 0.00 C ATOM 625 C ALA A 46 3.071 -10.612 3.696 1.00 0.00 C ATOM 626 O ALA A 46 2.280 -11.428 3.263 1.00 0.00 O ATOM 627 CB ALA A 46 5.543 -10.497 3.193 1.00 0.00 C ATOM 0 H ALA A 46 5.104 -8.124 3.216 1.00 0.00 H new ATOM 0 HA ALA A 46 3.907 -10.272 1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.589 -11.580 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.295 -10.030 2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.737 -10.237 4.234 1.00 0.00 H new ATOM 633 N SER A 47 3.043 -10.230 4.952 1.00 0.00 N ATOM 634 CA SER A 47 2.024 -10.792 5.902 1.00 0.00 C ATOM 635 C SER A 47 0.611 -10.693 5.309 1.00 0.00 C ATOM 636 O SER A 47 -0.263 -11.474 5.636 1.00 0.00 O ATOM 637 CB SER A 47 2.130 -9.927 7.158 1.00 0.00 C ATOM 638 OG SER A 47 1.597 -8.637 6.886 1.00 0.00 O ATOM 0 H SER A 47 3.684 -9.551 5.363 1.00 0.00 H new ATOM 0 HA SER A 47 2.205 -11.847 6.109 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.586 -10.392 7.981 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.171 -9.845 7.470 1.00 0.00 H new ATOM 0 HG SER A 47 2.327 -8.020 6.669 1.00 0.00 H new ATOM 644 N LEU A 48 0.379 -9.733 4.445 1.00 0.00 N ATOM 645 CA LEU A 48 -0.981 -9.564 3.826 1.00 0.00 C ATOM 646 C LEU A 48 -1.260 -10.597 2.712 1.00 0.00 C ATOM 647 O LEU A 48 -2.185 -10.433 1.947 1.00 0.00 O ATOM 648 CB LEU A 48 -0.959 -8.154 3.237 1.00 0.00 C ATOM 649 CG LEU A 48 -2.270 -7.422 3.571 1.00 0.00 C ATOM 650 CD1 LEU A 48 -1.962 -5.995 4.029 1.00 0.00 C ATOM 651 CD2 LEU A 48 -3.164 -7.372 2.328 1.00 0.00 C ATOM 0 H LEU A 48 1.076 -9.054 4.138 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.767 -9.715 4.566 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.111 -7.598 3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.827 -8.205 2.156 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.784 -7.958 4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.893 -5.480 4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.330 -6.026 4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.443 -5.461 3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.092 -6.853 2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.647 -6.841 1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.390 -8.387 2.001 1.00 0.00 H new ATOM 663 N LYS A 49 -0.465 -11.646 2.632 1.00 0.00 N ATOM 664 CA LYS A 49 -0.618 -12.750 1.608 1.00 0.00 C ATOM 665 C LYS A 49 -0.065 -12.348 0.237 1.00 0.00 C ATOM 666 O LYS A 49 -0.080 -13.143 -0.685 1.00 0.00 O ATOM 667 CB LYS A 49 -2.112 -13.114 1.496 1.00 0.00 C ATOM 668 CG LYS A 49 -2.646 -13.552 2.861 1.00 0.00 C ATOM 669 CD LYS A 49 -4.127 -13.910 2.736 1.00 0.00 C ATOM 670 CE LYS A 49 -4.667 -14.349 4.101 1.00 0.00 C ATOM 671 NZ LYS A 49 -6.139 -14.496 3.909 1.00 0.00 N ATOM 0 H LYS A 49 0.322 -11.790 3.265 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.040 -13.612 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.678 -12.256 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.246 -13.915 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.082 -14.411 3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.514 -12.752 3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.689 -13.051 2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.258 -14.710 2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.215 -15.288 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.442 -13.610 4.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.578 -14.795 4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.543 -13.585 3.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.324 -15.211 3.177 1.00 0.00 H new ATOM 685 N ILE A 50 0.459 -11.154 0.089 1.00 0.00 N ATOM 686 CA ILE A 50 1.047 -10.758 -1.229 1.00 0.00 C ATOM 687 C ILE A 50 2.443 -11.390 -1.372 1.00 0.00 C ATOM 688 O ILE A 50 3.191 -11.436 -0.413 1.00 0.00 O ATOM 689 CB ILE A 50 1.126 -9.226 -1.190 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.292 -8.653 -1.121 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.820 -8.702 -2.452 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.273 -7.324 -0.366 1.00 0.00 C ATOM 0 H ILE A 50 0.505 -10.442 0.818 1.00 0.00 H new ATOM 0 HA ILE A 50 0.455 -11.096 -2.080 1.00 0.00 H new ATOM 0 HB ILE A 50 1.698 -8.919 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.685 -8.505 -2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.956 -9.358 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.871 -7.614 -2.414 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.829 -9.111 -2.509 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.255 -9.008 -3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.284 -6.918 -0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.101 -7.485 0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.377 -6.620 -0.886 1.00 0.00 H new ATOM 704 N PRO A 51 2.758 -11.844 -2.563 1.00 0.00 N ATOM 705 CA PRO A 51 4.105 -12.451 -2.755 1.00 0.00 C ATOM 706 C PRO A 51 5.158 -11.340 -2.767 1.00 0.00 C ATOM 707 O PRO A 51 4.818 -10.170 -2.765 1.00 0.00 O ATOM 708 CB PRO A 51 4.021 -13.130 -4.116 1.00 0.00 C ATOM 709 CG PRO A 51 2.959 -12.387 -4.855 1.00 0.00 C ATOM 710 CD PRO A 51 2.012 -11.810 -3.834 1.00 0.00 C ATOM 0 HA PRO A 51 4.382 -13.152 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.975 -13.081 -4.641 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.767 -14.185 -4.015 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.398 -11.595 -5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.429 -13.053 -5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.722 -10.792 -4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.095 -12.396 -3.770 1.00 0.00 H new ATOM 718 N GLU A 52 6.426 -11.676 -2.792 1.00 0.00 N ATOM 719 CA GLU A 52 7.482 -10.613 -2.816 1.00 0.00 C ATOM 720 C GLU A 52 7.483 -9.891 -4.169 1.00 0.00 C ATOM 721 O GLU A 52 7.952 -8.774 -4.285 1.00 0.00 O ATOM 722 CB GLU A 52 8.806 -11.349 -2.604 1.00 0.00 C ATOM 723 CG GLU A 52 8.879 -11.867 -1.164 1.00 0.00 C ATOM 724 CD GLU A 52 10.203 -12.610 -0.929 1.00 0.00 C ATOM 725 OE1 GLU A 52 10.912 -12.862 -1.892 1.00 0.00 O ATOM 726 OE2 GLU A 52 10.485 -12.914 0.219 1.00 0.00 O ATOM 0 H GLU A 52 6.774 -12.635 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 52 7.312 -9.856 -2.051 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.889 -12.180 -3.305 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.642 -10.679 -2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.793 -11.034 -0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.040 -12.535 -0.968 1.00 0.00 H new ATOM 733 N GLN A 53 6.968 -10.526 -5.194 1.00 0.00 N ATOM 734 CA GLN A 53 6.941 -9.890 -6.548 1.00 0.00 C ATOM 735 C GLN A 53 6.134 -8.585 -6.502 1.00 0.00 C ATOM 736 O GLN A 53 6.440 -7.627 -7.195 1.00 0.00 O ATOM 737 CB GLN A 53 6.268 -10.929 -7.461 1.00 0.00 C ATOM 738 CG GLN A 53 6.037 -10.337 -8.858 1.00 0.00 C ATOM 739 CD GLN A 53 6.504 -11.324 -9.931 1.00 0.00 C ATOM 740 OE1 GLN A 53 5.700 -11.886 -10.648 1.00 0.00 O ATOM 741 NE2 GLN A 53 7.780 -11.564 -10.069 1.00 0.00 N ATOM 0 H GLN A 53 6.564 -11.461 -5.150 1.00 0.00 H new ATOM 0 HA GLN A 53 7.936 -9.626 -6.907 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.893 -11.819 -7.534 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.317 -11.242 -7.029 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.979 -10.112 -8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.579 -9.397 -8.957 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.456 -11.093 -9.468 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.101 -12.223 -10.778 1.00 0.00 H new ATOM 750 N PHE A 54 5.135 -8.527 -5.668 1.00 0.00 N ATOM 751 CA PHE A 54 4.332 -7.276 -5.548 1.00 0.00 C ATOM 752 C PHE A 54 4.781 -6.467 -4.321 1.00 0.00 C ATOM 753 O PHE A 54 4.252 -5.411 -4.056 1.00 0.00 O ATOM 754 CB PHE A 54 2.883 -7.739 -5.382 1.00 0.00 C ATOM 755 CG PHE A 54 2.302 -8.097 -6.730 1.00 0.00 C ATOM 756 CD1 PHE A 54 2.474 -9.384 -7.250 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.586 -7.138 -7.458 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.933 -9.715 -8.498 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.043 -7.469 -8.706 1.00 0.00 C ATOM 760 CZ PHE A 54 1.216 -8.757 -9.226 1.00 0.00 C ATOM 0 H PHE A 54 4.838 -9.292 -5.063 1.00 0.00 H new ATOM 0 HA PHE A 54 4.454 -6.629 -6.417 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.841 -8.602 -4.717 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.290 -6.950 -4.918 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.025 -10.123 -6.688 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.453 -6.144 -7.057 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.068 -10.709 -8.899 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.491 -6.730 -9.267 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.797 -9.012 -10.188 1.00 0.00 H new ATOM 770 N ARG A 55 5.755 -6.941 -3.573 1.00 0.00 N ATOM 771 CA ARG A 55 6.222 -6.163 -2.385 1.00 0.00 C ATOM 772 C ARG A 55 7.065 -4.969 -2.835 1.00 0.00 C ATOM 773 O ARG A 55 6.957 -3.887 -2.291 1.00 0.00 O ATOM 774 CB ARG A 55 7.063 -7.137 -1.553 1.00 0.00 C ATOM 775 CG ARG A 55 6.254 -7.598 -0.331 1.00 0.00 C ATOM 776 CD ARG A 55 7.035 -8.636 0.496 1.00 0.00 C ATOM 777 NE ARG A 55 8.391 -8.052 0.729 1.00 0.00 N ATOM 778 CZ ARG A 55 9.377 -8.822 1.103 1.00 0.00 C ATOM 779 NH1 ARG A 55 9.267 -9.544 2.183 1.00 0.00 N ATOM 780 NH2 ARG A 55 10.475 -8.868 0.397 1.00 0.00 N ATOM 0 H ARG A 55 6.240 -7.824 -3.735 1.00 0.00 H new ATOM 0 HA ARG A 55 5.388 -5.766 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.348 -7.997 -2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.985 -6.654 -1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.013 -6.738 0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.308 -8.028 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.531 -8.839 1.441 1.00 0.00 H new ATOM 0 HD3 ARG A 55 7.106 -9.584 -0.037 1.00 0.00 H new ATOM 0 HE ARG A 55 8.546 -7.053 0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.411 -9.507 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.037 -10.145 2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.563 -8.302 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.245 -9.470 0.690 1.00 0.00 H new ATOM 794 N HIS A 56 7.906 -5.158 -3.823 1.00 0.00 N ATOM 795 CA HIS A 56 8.758 -4.030 -4.305 1.00 0.00 C ATOM 796 C HIS A 56 7.973 -3.152 -5.286 1.00 0.00 C ATOM 797 O HIS A 56 8.182 -1.956 -5.355 1.00 0.00 O ATOM 798 CB HIS A 56 9.966 -4.685 -4.986 1.00 0.00 C ATOM 799 CG HIS A 56 9.517 -5.539 -6.142 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.102 -4.993 -7.345 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.426 -6.900 -6.296 1.00 0.00 C ATOM 802 CE1 HIS A 56 8.783 -6.011 -8.164 1.00 0.00 C ATOM 803 NE2 HIS A 56 8.963 -7.196 -7.574 1.00 0.00 N ATOM 0 H HIS A 56 8.038 -6.042 -4.314 1.00 0.00 H new ATOM 0 HA HIS A 56 9.074 -3.378 -3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.654 -3.916 -5.339 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.512 -5.294 -4.266 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.048 -3.999 -7.569 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.676 -7.630 -5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.425 -5.886 -9.175 1.00 0.00 H new ATOM 811 N ALA A 57 7.069 -3.734 -6.037 1.00 0.00 N ATOM 812 CA ALA A 57 6.268 -2.917 -7.003 1.00 0.00 C ATOM 813 C ALA A 57 5.299 -2.004 -6.240 1.00 0.00 C ATOM 814 O ALA A 57 5.167 -0.832 -6.534 1.00 0.00 O ATOM 815 CB ALA A 57 5.493 -3.935 -7.842 1.00 0.00 C ATOM 0 H ALA A 57 6.852 -4.731 -6.024 1.00 0.00 H new ATOM 0 HA ALA A 57 6.896 -2.276 -7.621 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.880 -3.411 -8.576 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.194 -4.591 -8.357 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.851 -4.529 -7.192 1.00 0.00 H new ATOM 821 N ILE A 58 4.624 -2.548 -5.262 1.00 0.00 N ATOM 822 CA ILE A 58 3.651 -1.742 -4.454 1.00 0.00 C ATOM 823 C ILE A 58 4.383 -0.725 -3.563 1.00 0.00 C ATOM 824 O ILE A 58 4.014 0.433 -3.496 1.00 0.00 O ATOM 825 CB ILE A 58 2.919 -2.788 -3.600 1.00 0.00 C ATOM 826 CG1 ILE A 58 2.153 -3.751 -4.525 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.945 -2.110 -2.624 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.033 -3.012 -5.263 1.00 0.00 C ATOM 0 H ILE A 58 4.704 -3.526 -4.983 1.00 0.00 H new ATOM 0 HA ILE A 58 2.973 -1.160 -5.078 1.00 0.00 H new ATOM 0 HB ILE A 58 3.652 -3.344 -3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.840 -4.195 -5.246 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.733 -4.569 -3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.438 -2.870 -2.030 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.498 -1.442 -1.964 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.207 -1.537 -3.186 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.503 -3.709 -5.912 1.00 0.00 H new ATOM 0 HD12 ILE A 58 0.337 -2.590 -4.538 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.461 -2.210 -5.865 1.00 0.00 H new ATOM 840 N TRP A 59 5.400 -1.159 -2.866 1.00 0.00 N ATOM 841 CA TRP A 59 6.151 -0.236 -1.955 1.00 0.00 C ATOM 842 C TRP A 59 6.760 0.941 -2.725 1.00 0.00 C ATOM 843 O TRP A 59 6.802 2.053 -2.233 1.00 0.00 O ATOM 844 CB TRP A 59 7.250 -1.090 -1.321 1.00 0.00 C ATOM 845 CG TRP A 59 7.780 -0.390 -0.111 1.00 0.00 C ATOM 846 CD1 TRP A 59 7.033 -0.004 0.950 1.00 0.00 C ATOM 847 CD2 TRP A 59 9.150 0.011 0.185 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.855 0.609 1.877 1.00 0.00 N ATOM 849 CE2 TRP A 59 9.169 0.643 1.452 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.364 -0.110 -0.514 1.00 0.00 C ATOM 851 CZ2 TRP A 59 10.351 1.137 2.004 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.556 0.386 0.040 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.549 1.008 1.296 1.00 0.00 C ATOM 0 H TRP A 59 5.747 -2.118 -2.887 1.00 0.00 H new ATOM 0 HA TRP A 59 5.490 0.201 -1.207 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.854 -2.068 -1.046 1.00 0.00 H new ATOM 0 HB3 TRP A 59 8.053 -1.261 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.968 -0.151 1.055 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.531 0.990 2.766 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.380 -0.587 -1.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 10.340 1.616 2.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.483 0.287 -0.505 1.00 0.00 H new ATOM 0 HH2 TRP A 59 12.469 1.387 1.716 1.00 0.00 H new ATOM 864 N LYS A 60 7.252 0.703 -3.913 1.00 0.00 N ATOM 865 CA LYS A 60 7.887 1.807 -4.704 1.00 0.00 C ATOM 866 C LYS A 60 6.882 2.935 -4.970 1.00 0.00 C ATOM 867 O LYS A 60 7.225 4.101 -4.909 1.00 0.00 O ATOM 868 CB LYS A 60 8.320 1.154 -6.024 1.00 0.00 C ATOM 869 CG LYS A 60 8.989 2.198 -6.926 1.00 0.00 C ATOM 870 CD LYS A 60 9.385 1.547 -8.253 1.00 0.00 C ATOM 871 CE LYS A 60 10.691 0.769 -8.077 1.00 0.00 C ATOM 872 NZ LYS A 60 11.751 1.681 -8.587 1.00 0.00 N ATOM 0 H LYS A 60 7.243 -0.208 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 60 8.726 2.256 -4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.012 0.335 -5.825 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.455 0.725 -6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.307 3.029 -7.106 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.870 2.609 -6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.594 0.877 -8.591 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.506 2.310 -9.022 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.860 0.512 -7.031 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.672 -0.167 -8.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.678 1.218 -8.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.567 1.903 -9.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.749 2.560 -8.031 1.00 0.00 H new ATOM 886 N GLY A 61 5.651 2.603 -5.268 1.00 0.00 N ATOM 887 CA GLY A 61 4.632 3.661 -5.543 1.00 0.00 C ATOM 888 C GLY A 61 4.290 4.409 -4.252 1.00 0.00 C ATOM 889 O GLY A 61 3.976 5.584 -4.274 1.00 0.00 O ATOM 0 H GLY A 61 5.308 1.645 -5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.014 4.360 -6.287 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.732 3.210 -5.961 1.00 0.00 H new ATOM 893 N ILE A 62 4.344 3.736 -3.131 1.00 0.00 N ATOM 894 CA ILE A 62 4.016 4.400 -1.832 1.00 0.00 C ATOM 895 C ILE A 62 5.070 5.460 -1.484 1.00 0.00 C ATOM 896 O ILE A 62 4.750 6.508 -0.956 1.00 0.00 O ATOM 897 CB ILE A 62 4.001 3.275 -0.784 1.00 0.00 C ATOM 898 CG1 ILE A 62 2.866 2.299 -1.104 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.778 3.862 0.617 1.00 0.00 C ATOM 900 CD1 ILE A 62 2.928 1.104 -0.148 1.00 0.00 C ATOM 0 H ILE A 62 4.602 2.752 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 62 3.058 4.918 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 62 4.959 2.755 -0.808 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.904 2.802 -1.011 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.948 1.956 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.769 3.057 1.352 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.583 4.559 0.852 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.824 4.388 0.643 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.119 0.411 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 62 3.885 0.595 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.824 1.454 0.879 1.00 0.00 H new ATOM 912 N LEU A 63 6.321 5.183 -1.745 1.00 0.00 N ATOM 913 CA LEU A 63 7.397 6.164 -1.395 1.00 0.00 C ATOM 914 C LEU A 63 7.171 7.494 -2.123 1.00 0.00 C ATOM 915 O LEU A 63 7.223 8.549 -1.517 1.00 0.00 O ATOM 916 CB LEU A 63 8.698 5.508 -1.868 1.00 0.00 C ATOM 917 CG LEU A 63 8.990 4.270 -1.012 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.116 3.460 -1.656 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.425 4.701 0.394 1.00 0.00 C ATOM 0 H LEU A 63 6.646 4.322 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 63 7.414 6.390 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.614 5.226 -2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.523 6.217 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 63 8.088 3.662 -0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.324 2.580 -1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.814 3.148 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.014 4.075 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.631 3.817 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.325 5.312 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.628 5.281 0.860 1.00 0.00 H new ATOM 931 N ASP A 64 6.934 7.460 -3.409 1.00 0.00 N ATOM 932 CA ASP A 64 6.718 8.735 -4.165 1.00 0.00 C ATOM 933 C ASP A 64 5.512 9.500 -3.608 1.00 0.00 C ATOM 934 O ASP A 64 5.536 10.712 -3.501 1.00 0.00 O ATOM 935 CB ASP A 64 6.447 8.307 -5.611 1.00 0.00 C ATOM 936 CG ASP A 64 7.730 7.755 -6.235 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.793 8.241 -5.887 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.626 6.861 -7.059 1.00 0.00 O ATOM 0 H ASP A 64 6.880 6.609 -3.969 1.00 0.00 H new ATOM 0 HA ASP A 64 7.579 9.399 -4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.664 7.549 -5.635 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.086 9.157 -6.190 1.00 0.00 H new ATOM 943 N HIS A 65 4.456 8.806 -3.261 1.00 0.00 N ATOM 944 CA HIS A 65 3.244 9.500 -2.719 1.00 0.00 C ATOM 945 C HIS A 65 3.592 10.264 -1.432 1.00 0.00 C ATOM 946 O HIS A 65 3.134 11.368 -1.215 1.00 0.00 O ATOM 947 CB HIS A 65 2.235 8.387 -2.427 1.00 0.00 C ATOM 948 CG HIS A 65 0.934 8.996 -1.979 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.074 9.627 -2.864 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.336 9.085 -0.747 1.00 0.00 C ATOM 951 CE1 HIS A 65 -0.985 10.063 -2.158 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.876 9.759 -0.862 1.00 0.00 N ATOM 0 H HIS A 65 4.380 7.791 -3.329 1.00 0.00 H new ATOM 0 HA HIS A 65 2.847 10.232 -3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.077 7.781 -3.319 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.623 7.723 -1.655 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.744 8.692 0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.822 10.594 -2.587 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.538 9.974 -0.117 1.00 0.00 H new ATOM 960 N ARG A 66 4.393 9.678 -0.580 1.00 0.00 N ATOM 961 CA ARG A 66 4.778 10.351 0.698 1.00 0.00 C ATOM 962 C ARG A 66 5.546 11.643 0.417 1.00 0.00 C ATOM 963 O ARG A 66 5.450 12.607 1.154 1.00 0.00 O ATOM 964 CB ARG A 66 5.682 9.347 1.405 1.00 0.00 C ATOM 965 CG ARG A 66 6.017 9.846 2.806 1.00 0.00 C ATOM 966 CD ARG A 66 6.919 8.818 3.476 1.00 0.00 C ATOM 967 NE ARG A 66 6.976 9.224 4.910 1.00 0.00 N ATOM 968 CZ ARG A 66 7.880 10.075 5.316 1.00 0.00 C ATOM 969 NH1 ARG A 66 7.682 11.356 5.169 1.00 0.00 N ATOM 970 NH2 ARG A 66 8.980 9.644 5.872 1.00 0.00 N ATOM 0 H ARG A 66 4.801 8.753 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 66 3.908 10.625 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.187 8.378 1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.598 9.203 0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.516 10.814 2.755 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.106 9.988 3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.517 7.811 3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.913 8.814 3.028 1.00 0.00 H new ATOM 0 HE ARG A 66 6.307 8.836 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.821 11.693 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.388 12.021 5.486 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.134 8.642 5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.686 10.309 6.189 1.00 0.00 H new ATOM 984 N GLN A 67 6.332 11.652 -0.624 1.00 0.00 N ATOM 985 CA GLN A 67 7.150 12.860 -0.953 1.00 0.00 C ATOM 986 C GLN A 67 6.262 14.085 -1.198 1.00 0.00 C ATOM 987 O GLN A 67 6.631 15.192 -0.853 1.00 0.00 O ATOM 988 CB GLN A 67 7.908 12.488 -2.230 1.00 0.00 C ATOM 989 CG GLN A 67 8.967 11.431 -1.904 1.00 0.00 C ATOM 990 CD GLN A 67 10.027 12.031 -0.978 1.00 0.00 C ATOM 991 OE1 GLN A 67 10.586 13.069 -1.270 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.323 11.420 0.136 1.00 0.00 N ATOM 0 H GLN A 67 6.445 10.869 -1.268 1.00 0.00 H new ATOM 0 HA GLN A 67 7.818 13.126 -0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.215 12.105 -2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.381 13.373 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 67 8.500 10.569 -1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.433 11.074 -2.822 1.00 0.00 H new ATOM 0 HE21 GLN A 67 9.853 10.548 0.380 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.025 11.814 0.763 1.00 0.00 H new ATOM 1001 N LEU A 68 5.109 13.908 -1.798 1.00 0.00 N ATOM 1002 CA LEU A 68 4.227 15.087 -2.064 1.00 0.00 C ATOM 1003 C LEU A 68 3.677 15.654 -0.742 1.00 0.00 C ATOM 1004 O LEU A 68 3.400 16.834 -0.635 1.00 0.00 O ATOM 1005 CB LEU A 68 3.114 14.572 -3.009 1.00 0.00 C ATOM 1006 CG LEU A 68 1.955 13.919 -2.236 1.00 0.00 C ATOM 1007 CD1 LEU A 68 0.932 14.992 -1.841 1.00 0.00 C ATOM 1008 CD2 LEU A 68 1.280 12.872 -3.128 1.00 0.00 C ATOM 0 H LEU A 68 4.744 13.009 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 68 4.762 15.914 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.731 15.402 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.537 13.849 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 68 2.340 13.440 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.111 14.528 -1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.413 15.739 -1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.543 15.472 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.458 12.406 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.894 13.354 -4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.007 12.110 -3.409 1.00 0.00 H new