USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 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 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.016) 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 69:sc= 0.831 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 147:sc= 1.28 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 118:sc= 1.79 USER MOD Single : A 29 GLN : amide:sc= -0.523 K(o=-0.52,f=-2.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.565 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0364 X(o=-0.036,f=-0.036) 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 -123:sc= -1.01 (180deg=-7.28!) USER MOD Single : A 47 SER OG : rot -90:sc= 1.21 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.8!) USER MOD Single : A 56 HIS : no HE2:sc= -5.13 K(o=-5.1,f=-7.7!) USER MOD Single : A 60 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.136) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -7.635 8.570 -2.578 1.00 0.00 N ATOM 42 CA CYS A 8 -6.259 8.047 -2.343 1.00 0.00 C ATOM 43 C CYS A 8 -6.305 6.563 -1.938 1.00 0.00 C ATOM 44 O CYS A 8 -5.346 6.029 -1.413 1.00 0.00 O ATOM 45 CB CYS A 8 -5.718 8.898 -1.197 1.00 0.00 C ATOM 46 SG CYS A 8 -5.074 10.457 -1.852 1.00 0.00 S ATOM 0 HA CYS A 8 -5.635 8.105 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.508 9.095 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.930 8.359 -0.671 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.616 11.182 -0.875 1.00 0.00 H new ATOM 52 N SER A 9 -7.424 5.903 -2.140 1.00 0.00 N ATOM 53 CA SER A 9 -7.548 4.468 -1.728 1.00 0.00 C ATOM 54 C SER A 9 -6.534 3.577 -2.455 1.00 0.00 C ATOM 55 O SER A 9 -5.860 3.999 -3.375 1.00 0.00 O ATOM 56 CB SER A 9 -8.972 4.064 -2.113 1.00 0.00 C ATOM 57 OG SER A 9 -9.140 4.220 -3.516 1.00 0.00 O ATOM 0 H SER A 9 -8.258 6.299 -2.574 1.00 0.00 H new ATOM 0 HA SER A 9 -7.349 4.348 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.159 3.030 -1.825 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.695 4.680 -1.578 1.00 0.00 H new ATOM 0 HG SER A 9 -10.051 3.960 -3.767 1.00 0.00 H new ATOM 63 N ILE A 10 -6.419 2.343 -2.024 1.00 0.00 N ATOM 64 CA ILE A 10 -5.443 1.399 -2.653 1.00 0.00 C ATOM 65 C ILE A 10 -5.896 1.015 -4.065 1.00 0.00 C ATOM 66 O ILE A 10 -5.100 0.582 -4.868 1.00 0.00 O ATOM 67 CB ILE A 10 -5.429 0.155 -1.752 1.00 0.00 C ATOM 68 CG1 ILE A 10 -4.990 0.547 -0.342 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.445 -0.879 -2.307 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.197 -0.640 0.603 1.00 0.00 C ATOM 0 H ILE A 10 -6.964 1.947 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.455 1.851 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.432 -0.271 -1.724 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.942 0.845 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.565 1.406 0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.440 -1.759 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.749 -1.167 -3.313 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.444 -0.448 -2.340 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.884 -0.362 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.251 -0.917 0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.603 -1.487 0.259 1.00 0.00 H new ATOM 82 N VAL A 11 -7.163 1.151 -4.367 1.00 0.00 N ATOM 83 CA VAL A 11 -7.643 0.777 -5.733 1.00 0.00 C ATOM 84 C VAL A 11 -6.980 1.680 -6.783 1.00 0.00 C ATOM 85 O VAL A 11 -6.356 1.208 -7.714 1.00 0.00 O ATOM 86 CB VAL A 11 -9.159 0.996 -5.700 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.762 0.691 -7.074 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.780 0.064 -4.657 1.00 0.00 C ATOM 0 H VAL A 11 -7.881 1.502 -3.733 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.395 -0.251 -5.996 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.366 2.034 -5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.840 0.849 -7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.321 1.352 -7.820 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.555 -0.346 -7.340 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.859 0.216 -4.630 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.566 -0.972 -4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.358 0.283 -3.676 1.00 0.00 H new ATOM 98 N SER A 12 -7.123 2.974 -6.641 1.00 0.00 N ATOM 99 CA SER A 12 -6.518 3.916 -7.638 1.00 0.00 C ATOM 100 C SER A 12 -4.994 3.748 -7.698 1.00 0.00 C ATOM 101 O SER A 12 -4.402 3.797 -8.761 1.00 0.00 O ATOM 102 CB SER A 12 -6.877 5.315 -7.135 1.00 0.00 C ATOM 103 OG SER A 12 -8.291 5.451 -7.094 1.00 0.00 O ATOM 0 H SER A 12 -7.632 3.421 -5.878 1.00 0.00 H new ATOM 0 HA SER A 12 -6.892 3.730 -8.645 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.456 5.476 -6.143 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.446 6.071 -7.791 1.00 0.00 H new ATOM 0 HG SER A 12 -8.524 6.346 -6.770 1.00 0.00 H new ATOM 109 N PHE A 13 -4.357 3.561 -6.571 1.00 0.00 N ATOM 110 CA PHE A 13 -2.866 3.399 -6.563 1.00 0.00 C ATOM 111 C PHE A 13 -2.448 2.185 -7.404 1.00 0.00 C ATOM 112 O PHE A 13 -1.546 2.264 -8.216 1.00 0.00 O ATOM 113 CB PHE A 13 -2.493 3.198 -5.089 1.00 0.00 C ATOM 114 CG PHE A 13 -0.997 3.021 -4.957 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.145 4.125 -5.091 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.465 1.752 -4.703 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.239 3.957 -4.970 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.920 1.586 -4.583 1.00 0.00 C ATOM 119 CZ PHE A 13 1.772 2.688 -4.716 1.00 0.00 C ATOM 0 H PHE A 13 -4.802 3.513 -5.654 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.359 4.262 -6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.820 4.056 -4.502 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.008 2.324 -4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.556 5.104 -5.287 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.122 0.901 -4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.897 4.808 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.331 0.607 -4.388 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.840 2.559 -4.623 1.00 0.00 H new ATOM 129 N LEU A 14 -3.085 1.063 -7.197 1.00 0.00 N ATOM 130 CA LEU A 14 -2.725 -0.171 -7.960 1.00 0.00 C ATOM 131 C LEU A 14 -2.907 0.056 -9.464 1.00 0.00 C ATOM 132 O LEU A 14 -2.095 -0.373 -10.263 1.00 0.00 O ATOM 133 CB LEU A 14 -3.693 -1.246 -7.453 1.00 0.00 C ATOM 134 CG LEU A 14 -3.346 -1.607 -6.007 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.428 -2.525 -5.435 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.995 -2.327 -5.972 1.00 0.00 C ATOM 0 H LEU A 14 -3.845 0.946 -6.527 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.684 -0.457 -7.812 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.719 -0.883 -7.512 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.632 -2.132 -8.085 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.290 -0.697 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.180 -2.782 -4.405 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.390 -2.013 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.486 -3.435 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.747 -2.585 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.052 -3.236 -6.570 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.224 -1.673 -6.379 1.00 0.00 H new ATOM 148 N ALA A 15 -3.954 0.740 -9.851 1.00 0.00 N ATOM 149 CA ALA A 15 -4.172 1.012 -11.305 1.00 0.00 C ATOM 150 C ALA A 15 -3.043 1.902 -11.829 1.00 0.00 C ATOM 151 O ALA A 15 -2.542 1.717 -12.922 1.00 0.00 O ATOM 152 CB ALA A 15 -5.517 1.738 -11.388 1.00 0.00 C ATOM 0 H ALA A 15 -4.665 1.121 -9.226 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.177 0.102 -11.905 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.742 1.969 -12.429 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.301 1.099 -10.981 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.467 2.663 -10.813 1.00 0.00 H new ATOM 158 N ARG A 16 -2.663 2.882 -11.052 1.00 0.00 N ATOM 159 CA ARG A 16 -1.584 3.825 -11.481 1.00 0.00 C ATOM 160 C ARG A 16 -0.286 3.056 -11.733 1.00 0.00 C ATOM 161 O ARG A 16 0.512 3.428 -12.573 1.00 0.00 O ATOM 162 CB ARG A 16 -1.408 4.794 -10.309 1.00 0.00 C ATOM 163 CG ARG A 16 -2.642 5.694 -10.200 1.00 0.00 C ATOM 164 CD ARG A 16 -2.570 6.797 -11.259 1.00 0.00 C ATOM 165 NE ARG A 16 -3.838 7.563 -11.099 1.00 0.00 N ATOM 166 CZ ARG A 16 -4.293 8.286 -12.085 1.00 0.00 C ATOM 167 NH1 ARG A 16 -4.922 7.715 -13.076 1.00 0.00 N ATOM 168 NH2 ARG A 16 -4.118 9.579 -12.080 1.00 0.00 N ATOM 0 H ARG A 16 -3.056 3.072 -10.130 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.836 4.346 -12.405 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.267 4.238 -9.382 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.514 5.401 -10.456 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.548 5.104 -10.337 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.696 6.135 -9.205 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.700 7.436 -11.106 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.485 6.378 -12.262 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.351 7.522 -10.218 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.058 6.704 -13.079 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.278 8.280 -13.847 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.626 10.024 -11.305 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.474 10.145 -12.851 1.00 0.00 H new ATOM 182 N LEU A 17 -0.079 1.983 -11.019 1.00 0.00 N ATOM 183 CA LEU A 17 1.157 1.170 -11.216 1.00 0.00 C ATOM 184 C LEU A 17 0.895 0.051 -12.242 1.00 0.00 C ATOM 185 O LEU A 17 1.657 -0.891 -12.350 1.00 0.00 O ATOM 186 CB LEU A 17 1.452 0.582 -9.835 1.00 0.00 C ATOM 187 CG LEU A 17 2.876 0.025 -9.797 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.875 1.177 -9.920 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.102 -0.702 -8.469 1.00 0.00 C ATOM 0 H LEU A 17 -0.716 1.632 -10.304 1.00 0.00 H new ATOM 0 HA LEU A 17 1.992 1.757 -11.598 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.333 1.350 -9.071 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.737 -0.209 -9.607 1.00 0.00 H new ATOM 0 HG LEU A 17 3.017 -0.671 -10.624 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.891 0.782 -9.893 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.714 1.699 -10.863 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.734 1.871 -9.092 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.116 -1.100 -8.440 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.962 -0.004 -7.644 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.388 -1.521 -8.376 1.00 0.00 H new ATOM 201 N GLY A 18 -0.180 0.147 -12.994 1.00 0.00 N ATOM 202 CA GLY A 18 -0.490 -0.906 -14.008 1.00 0.00 C ATOM 203 C GLY A 18 -0.727 -2.241 -13.299 1.00 0.00 C ATOM 204 O GLY A 18 -0.509 -3.298 -13.862 1.00 0.00 O ATOM 0 H GLY A 18 -0.854 0.911 -12.946 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.373 -0.625 -14.582 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.334 -0.999 -14.716 1.00 0.00 H new ATOM 208 N CYS A 19 -1.156 -2.199 -12.062 1.00 0.00 N ATOM 209 CA CYS A 19 -1.390 -3.462 -11.304 1.00 0.00 C ATOM 210 C CYS A 19 -2.819 -3.512 -10.761 1.00 0.00 C ATOM 211 O CYS A 19 -3.313 -2.550 -10.208 1.00 0.00 O ATOM 212 CB CYS A 19 -0.389 -3.405 -10.152 1.00 0.00 C ATOM 213 SG CYS A 19 1.287 -3.626 -10.799 1.00 0.00 S ATOM 0 H CYS A 19 -1.354 -1.342 -11.545 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.263 -4.346 -11.928 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.468 -2.449 -9.635 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.614 -4.182 -9.422 1.00 0.00 H new ATOM 0 HG CYS A 19 1.620 -2.586 -11.504 1.00 0.00 H new ATOM 219 N SER A 20 -3.480 -4.632 -10.905 1.00 0.00 N ATOM 220 CA SER A 20 -4.874 -4.761 -10.383 1.00 0.00 C ATOM 221 C SER A 20 -5.173 -6.224 -10.026 1.00 0.00 C ATOM 222 O SER A 20 -6.318 -6.631 -9.969 1.00 0.00 O ATOM 223 CB SER A 20 -5.773 -4.290 -11.524 1.00 0.00 C ATOM 224 OG SER A 20 -5.401 -4.958 -12.722 1.00 0.00 O ATOM 0 H SER A 20 -3.113 -5.466 -11.363 1.00 0.00 H new ATOM 0 HA SER A 20 -5.031 -4.176 -9.477 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.817 -4.496 -11.288 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.682 -3.211 -11.652 1.00 0.00 H new ATOM 0 HG SER A 20 -5.978 -4.659 -13.456 1.00 0.00 H new ATOM 230 N SER A 21 -4.154 -7.018 -9.794 1.00 0.00 N ATOM 231 CA SER A 21 -4.379 -8.454 -9.449 1.00 0.00 C ATOM 232 C SER A 21 -4.265 -8.683 -7.937 1.00 0.00 C ATOM 233 O SER A 21 -4.746 -9.674 -7.420 1.00 0.00 O ATOM 234 CB SER A 21 -3.277 -9.212 -10.190 1.00 0.00 C ATOM 235 OG SER A 21 -3.505 -9.120 -11.590 1.00 0.00 O ATOM 0 H SER A 21 -3.176 -6.731 -9.829 1.00 0.00 H new ATOM 0 HA SER A 21 -5.377 -8.788 -9.734 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.301 -8.795 -9.940 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.266 -10.257 -9.879 1.00 0.00 H new ATOM 0 HG SER A 21 -2.800 -9.603 -12.069 1.00 0.00 H new ATOM 241 N CYS A 22 -3.634 -7.780 -7.224 1.00 0.00 N ATOM 242 CA CYS A 22 -3.493 -7.956 -5.745 1.00 0.00 C ATOM 243 C CYS A 22 -4.576 -7.171 -4.983 1.00 0.00 C ATOM 244 O CYS A 22 -4.592 -7.156 -3.767 1.00 0.00 O ATOM 245 CB CYS A 22 -2.105 -7.411 -5.415 1.00 0.00 C ATOM 246 SG CYS A 22 -0.849 -8.534 -6.076 1.00 0.00 S ATOM 0 H CYS A 22 -3.212 -6.932 -7.602 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.611 -8.999 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.981 -6.416 -5.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.988 -7.311 -4.336 1.00 0.00 H new ATOM 0 HG CYS A 22 0.198 -7.852 -6.434 1.00 0.00 H new ATOM 252 N LEU A 23 -5.468 -6.509 -5.685 1.00 0.00 N ATOM 253 CA LEU A 23 -6.534 -5.715 -4.994 1.00 0.00 C ATOM 254 C LEU A 23 -7.371 -6.622 -4.086 1.00 0.00 C ATOM 255 O LEU A 23 -7.736 -6.243 -2.993 1.00 0.00 O ATOM 256 CB LEU A 23 -7.398 -5.143 -6.125 1.00 0.00 C ATOM 257 CG LEU A 23 -8.537 -4.301 -5.541 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.962 -3.093 -4.800 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.441 -3.818 -6.678 1.00 0.00 C ATOM 0 H LEU A 23 -5.503 -6.485 -6.704 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.118 -4.932 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.786 -4.531 -6.788 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.807 -5.954 -6.727 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.114 -4.908 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.777 -2.498 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.317 -3.436 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.382 -2.483 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.253 -3.218 -6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.859 -3.213 -7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.855 -4.678 -7.204 1.00 0.00 H new ATOM 271 N ASP A 24 -7.694 -7.804 -4.540 1.00 0.00 N ATOM 272 CA ASP A 24 -8.532 -8.736 -3.714 1.00 0.00 C ATOM 273 C ASP A 24 -7.940 -8.944 -2.309 1.00 0.00 C ATOM 274 O ASP A 24 -8.671 -9.079 -1.346 1.00 0.00 O ATOM 275 CB ASP A 24 -8.530 -10.057 -4.493 1.00 0.00 C ATOM 276 CG ASP A 24 -9.524 -11.041 -3.865 1.00 0.00 C ATOM 277 OD1 ASP A 24 -9.756 -10.946 -2.671 1.00 0.00 O ATOM 278 OD2 ASP A 24 -10.037 -11.874 -4.594 1.00 0.00 O ATOM 0 H ASP A 24 -7.415 -8.170 -5.450 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.535 -8.337 -3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.796 -9.874 -5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.529 -10.488 -4.490 1.00 0.00 H new ATOM 283 N TYR A 25 -6.635 -9.001 -2.182 1.00 0.00 N ATOM 284 CA TYR A 25 -6.029 -9.233 -0.829 1.00 0.00 C ATOM 285 C TYR A 25 -6.334 -8.072 0.131 1.00 0.00 C ATOM 286 O TYR A 25 -6.646 -8.291 1.285 1.00 0.00 O ATOM 287 CB TYR A 25 -4.520 -9.332 -1.060 1.00 0.00 C ATOM 288 CG TYR A 25 -4.191 -10.606 -1.799 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.072 -11.811 -1.099 1.00 0.00 C ATOM 290 CD2 TYR A 25 -3.987 -10.579 -3.183 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.750 -12.990 -1.783 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.668 -11.757 -3.868 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.549 -12.963 -3.168 1.00 0.00 C ATOM 294 OH TYR A 25 -3.229 -14.124 -3.843 1.00 0.00 O ATOM 0 H TYR A 25 -5.968 -8.898 -2.947 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.439 -10.134 -0.373 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.175 -8.471 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.996 -9.311 -0.105 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.228 -11.832 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.076 -9.648 -3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.657 -13.920 -1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.514 -11.735 -4.937 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.125 -13.929 -4.798 1.00 0.00 H new ATOM 304 N PHE A 26 -6.229 -6.845 -0.321 1.00 0.00 N ATOM 305 CA PHE A 26 -6.495 -5.684 0.594 1.00 0.00 C ATOM 306 C PHE A 26 -7.982 -5.579 0.954 1.00 0.00 C ATOM 307 O PHE A 26 -8.332 -5.305 2.083 1.00 0.00 O ATOM 308 CB PHE A 26 -6.056 -4.443 -0.185 1.00 0.00 C ATOM 309 CG PHE A 26 -4.549 -4.387 -0.247 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.836 -3.736 0.767 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.865 -4.976 -1.317 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.439 -3.675 0.713 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.467 -4.914 -1.371 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.754 -4.263 -0.356 1.00 0.00 C ATOM 0 H PHE A 26 -5.973 -6.596 -1.276 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.957 -5.798 1.535 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.470 -4.469 -1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.443 -3.545 0.295 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.365 -3.281 1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.415 -5.478 -2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.890 -3.174 1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.938 -5.368 -2.196 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.676 -4.215 -0.399 1.00 0.00 H new ATOM 324 N THR A 27 -8.849 -5.789 0.004 1.00 0.00 N ATOM 325 CA THR A 27 -10.313 -5.692 0.302 1.00 0.00 C ATOM 326 C THR A 27 -10.745 -6.860 1.192 1.00 0.00 C ATOM 327 O THR A 27 -11.528 -6.695 2.110 1.00 0.00 O ATOM 328 CB THR A 27 -11.029 -5.717 -1.056 1.00 0.00 C ATOM 329 OG1 THR A 27 -12.425 -5.552 -0.850 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.773 -7.044 -1.776 1.00 0.00 C ATOM 0 H THR A 27 -8.614 -6.022 -0.961 1.00 0.00 H new ATOM 0 HA THR A 27 -10.561 -4.780 0.845 1.00 0.00 H new ATOM 0 HB THR A 27 -10.643 -4.906 -1.674 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.887 -5.566 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.289 -7.042 -2.736 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.703 -7.169 -1.939 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.145 -7.867 -1.166 1.00 0.00 H new ATOM 338 N THR A 28 -10.231 -8.029 0.934 1.00 0.00 N ATOM 339 CA THR A 28 -10.591 -9.217 1.766 1.00 0.00 C ATOM 340 C THR A 28 -10.074 -9.050 3.204 1.00 0.00 C ATOM 341 O THR A 28 -10.544 -9.704 4.114 1.00 0.00 O ATOM 342 CB THR A 28 -9.914 -10.408 1.079 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.387 -10.509 -0.257 1.00 0.00 O ATOM 344 CG2 THR A 28 -10.243 -11.698 1.833 1.00 0.00 C ATOM 0 H THR A 28 -9.572 -8.217 0.178 1.00 0.00 H new ATOM 0 HA THR A 28 -11.670 -9.351 1.840 1.00 0.00 H new ATOM 0 HB THR A 28 -8.834 -10.258 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.640 -10.381 -0.879 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.759 -12.541 1.340 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.883 -11.622 2.859 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.322 -11.851 1.838 1.00 0.00 H new ATOM 352 N GLN A 29 -9.093 -8.199 3.412 1.00 0.00 N ATOM 353 CA GLN A 29 -8.531 -8.016 4.789 1.00 0.00 C ATOM 354 C GLN A 29 -9.116 -6.778 5.492 1.00 0.00 C ATOM 355 O GLN A 29 -8.857 -6.553 6.658 1.00 0.00 O ATOM 356 CB GLN A 29 -7.033 -7.817 4.556 1.00 0.00 C ATOM 357 CG GLN A 29 -6.438 -9.061 3.891 1.00 0.00 C ATOM 358 CD GLN A 29 -6.094 -10.108 4.954 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.946 -9.786 6.116 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.947 -11.356 4.600 1.00 0.00 N ATOM 0 H GLN A 29 -8.659 -7.625 2.689 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.766 -8.865 5.431 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.867 -6.943 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.531 -7.626 5.504 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.148 -9.476 3.176 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.543 -8.791 3.331 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.071 -11.627 3.625 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.708 -12.060 5.299 1.00 0.00 H new ATOM 369 N GLY A 30 -9.885 -5.970 4.801 1.00 0.00 N ATOM 370 CA GLY A 30 -10.459 -4.745 5.448 1.00 0.00 C ATOM 371 C GLY A 30 -9.557 -3.522 5.184 1.00 0.00 C ATOM 372 O GLY A 30 -9.879 -2.416 5.577 1.00 0.00 O ATOM 0 H GLY A 30 -10.139 -6.104 3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.460 -4.557 5.060 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.558 -4.906 6.521 1.00 0.00 H new ATOM 376 N LEU A 31 -8.450 -3.711 4.505 1.00 0.00 N ATOM 377 CA LEU A 31 -7.550 -2.557 4.195 1.00 0.00 C ATOM 378 C LEU A 31 -7.979 -1.941 2.863 1.00 0.00 C ATOM 379 O LEU A 31 -7.869 -2.560 1.822 1.00 0.00 O ATOM 380 CB LEU A 31 -6.143 -3.150 4.097 1.00 0.00 C ATOM 381 CG LEU A 31 -5.673 -3.584 5.490 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.896 -5.088 5.664 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.183 -3.270 5.650 1.00 0.00 C ATOM 0 H LEU A 31 -8.132 -4.614 4.153 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.589 -1.772 4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.143 -4.004 3.419 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.455 -2.414 3.682 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.243 -3.043 6.245 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.561 -5.393 6.655 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.957 -5.314 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.329 -5.630 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.850 -3.579 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.614 -3.808 4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.022 -2.198 5.531 1.00 0.00 H new ATOM 395 N THR A 32 -8.492 -0.738 2.895 1.00 0.00 N ATOM 396 CA THR A 32 -8.962 -0.089 1.633 1.00 0.00 C ATOM 397 C THR A 32 -8.351 1.302 1.447 1.00 0.00 C ATOM 398 O THR A 32 -8.965 2.166 0.846 1.00 0.00 O ATOM 399 CB THR A 32 -10.480 0.022 1.790 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.779 0.781 2.955 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.089 -1.374 1.919 1.00 0.00 C ATOM 0 H THR A 32 -8.606 -0.177 3.739 1.00 0.00 H new ATOM 0 HA THR A 32 -8.667 -0.669 0.758 1.00 0.00 H new ATOM 0 HB THR A 32 -10.899 0.517 0.914 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.751 0.855 3.057 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.170 -1.290 2.031 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.860 -1.955 1.025 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.672 -1.874 2.793 1.00 0.00 H new ATOM 409 N THR A 33 -7.156 1.537 1.935 1.00 0.00 N ATOM 410 CA THR A 33 -6.535 2.886 1.751 1.00 0.00 C ATOM 411 C THR A 33 -5.014 2.812 1.905 1.00 0.00 C ATOM 412 O THR A 33 -4.489 2.011 2.655 1.00 0.00 O ATOM 413 CB THR A 33 -7.148 3.792 2.829 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.529 3.020 3.962 1.00 0.00 O ATOM 415 CG2 THR A 33 -8.374 4.509 2.254 1.00 0.00 C ATOM 0 H THR A 33 -6.590 0.861 2.447 1.00 0.00 H new ATOM 0 HA THR A 33 -6.729 3.275 0.751 1.00 0.00 H new ATOM 0 HB THR A 33 -6.407 4.528 3.140 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.917 3.608 4.643 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.811 5.153 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.074 5.114 1.398 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.111 3.771 1.936 1.00 0.00 H new ATOM 423 N ILE A 34 -4.309 3.653 1.190 1.00 0.00 N ATOM 424 CA ILE A 34 -2.817 3.657 1.274 1.00 0.00 C ATOM 425 C ILE A 34 -2.390 3.980 2.707 1.00 0.00 C ATOM 426 O ILE A 34 -1.449 3.413 3.227 1.00 0.00 O ATOM 427 CB ILE A 34 -2.347 4.745 0.299 1.00 0.00 C ATOM 428 CG1 ILE A 34 -2.805 4.398 -1.122 1.00 0.00 C ATOM 429 CG2 ILE A 34 -0.818 4.822 0.321 1.00 0.00 C ATOM 430 CD1 ILE A 34 -2.555 5.593 -2.044 1.00 0.00 C ATOM 0 H ILE A 34 -4.705 4.340 0.549 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.382 2.691 1.016 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.773 5.702 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.265 3.524 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.864 4.141 -1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.483 5.594 -0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.480 5.066 1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.401 3.861 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.880 5.347 -3.055 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.115 6.455 -1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.491 5.829 -2.053 1.00 0.00 H new ATOM 442 N TYR A 35 -3.091 4.884 3.352 1.00 0.00 N ATOM 443 CA TYR A 35 -2.746 5.256 4.764 1.00 0.00 C ATOM 444 C TYR A 35 -2.651 4.009 5.648 1.00 0.00 C ATOM 445 O TYR A 35 -1.991 4.016 6.671 1.00 0.00 O ATOM 446 CB TYR A 35 -3.892 6.154 5.236 1.00 0.00 C ATOM 447 CG TYR A 35 -3.841 7.465 4.491 1.00 0.00 C ATOM 448 CD1 TYR A 35 -2.915 8.447 4.867 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.718 7.702 3.426 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.865 9.663 4.178 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.669 8.919 2.737 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.742 9.900 3.112 1.00 0.00 C ATOM 453 OH TYR A 35 -3.695 11.100 2.432 1.00 0.00 O ATOM 0 H TYR A 35 -3.890 5.382 2.960 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.780 5.757 4.822 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.849 5.662 5.063 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.813 6.329 6.309 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.239 8.265 5.690 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.432 6.946 3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.150 10.419 4.468 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.346 9.102 1.916 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.370 11.100 1.721 1.00 0.00 H new ATOM 463 N GLN A 36 -3.290 2.937 5.254 1.00 0.00 N ATOM 464 CA GLN A 36 -3.221 1.686 6.060 1.00 0.00 C ATOM 465 C GLN A 36 -1.810 1.098 5.959 1.00 0.00 C ATOM 466 O GLN A 36 -1.303 0.512 6.896 1.00 0.00 O ATOM 467 CB GLN A 36 -4.241 0.740 5.417 1.00 0.00 C ATOM 468 CG GLN A 36 -5.646 1.332 5.548 1.00 0.00 C ATOM 469 CD GLN A 36 -6.095 1.278 7.008 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.113 2.284 7.688 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.460 0.135 7.520 1.00 0.00 N ATOM 0 H GLN A 36 -3.856 2.876 4.408 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.436 1.852 7.116 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.997 0.586 4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.201 -0.237 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.651 2.363 5.194 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.345 0.777 4.922 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.444 -0.709 6.947 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.761 0.085 8.493 1.00 0.00 H new ATOM 480 N ILE A 37 -1.182 1.242 4.815 1.00 0.00 N ATOM 481 CA ILE A 37 0.194 0.682 4.634 1.00 0.00 C ATOM 482 C ILE A 37 1.240 1.779 4.369 1.00 0.00 C ATOM 483 O ILE A 37 2.332 1.486 3.918 1.00 0.00 O ATOM 484 CB ILE A 37 0.094 -0.260 3.430 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.416 0.507 2.205 1.00 0.00 C ATOM 486 CG2 ILE A 37 -0.868 -1.403 3.754 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.217 -0.345 0.950 1.00 0.00 C ATOM 0 H ILE A 37 -1.563 1.723 4.000 1.00 0.00 H new ATOM 0 HA ILE A 37 0.524 0.172 5.539 1.00 0.00 H new ATOM 0 HB ILE A 37 1.082 -0.665 3.211 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.471 0.750 2.329 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.119 1.451 2.105 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.939 -2.073 2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.498 -1.956 4.617 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.854 -0.996 3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.580 0.200 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.843 -0.566 0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.772 -1.277 1.051 1.00 0.00 H new ATOM 499 N GLU A 38 0.940 3.029 4.651 1.00 0.00 N ATOM 500 CA GLU A 38 1.958 4.109 4.415 1.00 0.00 C ATOM 501 C GLU A 38 3.218 3.842 5.246 1.00 0.00 C ATOM 502 O GLU A 38 4.323 4.119 4.816 1.00 0.00 O ATOM 503 CB GLU A 38 1.310 5.430 4.844 1.00 0.00 C ATOM 504 CG GLU A 38 0.458 5.989 3.699 1.00 0.00 C ATOM 505 CD GLU A 38 -0.085 7.380 4.067 1.00 0.00 C ATOM 506 OE1 GLU A 38 0.046 7.773 5.218 1.00 0.00 O ATOM 507 OE2 GLU A 38 -0.625 8.029 3.187 1.00 0.00 O ATOM 0 H GLU A 38 0.047 3.345 5.029 1.00 0.00 H new ATOM 0 HA GLU A 38 2.256 4.142 3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.690 5.271 5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.080 6.150 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.056 6.053 2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.370 5.312 3.489 1.00 0.00 H new ATOM 514 N HIS A 39 3.061 3.298 6.427 1.00 0.00 N ATOM 515 CA HIS A 39 4.249 2.998 7.284 1.00 0.00 C ATOM 516 C HIS A 39 4.623 1.510 7.198 1.00 0.00 C ATOM 517 O HIS A 39 5.702 1.116 7.600 1.00 0.00 O ATOM 518 CB HIS A 39 3.820 3.359 8.707 1.00 0.00 C ATOM 519 CG HIS A 39 3.858 4.854 8.882 1.00 0.00 C ATOM 520 ND1 HIS A 39 5.036 5.536 9.142 1.00 0.00 N ATOM 521 CD2 HIS A 39 2.873 5.809 8.841 1.00 0.00 C ATOM 522 CE1 HIS A 39 4.733 6.843 9.249 1.00 0.00 C ATOM 523 NE2 HIS A 39 3.428 7.064 9.074 1.00 0.00 N ATOM 0 H HIS A 39 2.160 3.048 6.835 1.00 0.00 H new ATOM 0 HA HIS A 39 5.127 3.560 6.966 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.814 2.986 8.900 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.482 2.881 9.429 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.827 5.616 8.656 1.00 0.00 H new ATOM 0 HE1 HIS A 39 5.457 7.618 9.452 1.00 0.00 H new ATOM 0 HE2 HIS A 39 2.942 7.960 9.105 1.00 0.00 H new ATOM 531 N TYR A 40 3.745 0.682 6.677 1.00 0.00 N ATOM 532 CA TYR A 40 4.059 -0.778 6.566 1.00 0.00 C ATOM 533 C TYR A 40 5.301 -0.986 5.692 1.00 0.00 C ATOM 534 O TYR A 40 5.518 -0.279 4.726 1.00 0.00 O ATOM 535 CB TYR A 40 2.828 -1.411 5.910 1.00 0.00 C ATOM 536 CG TYR A 40 1.838 -1.832 6.973 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.243 -0.873 7.802 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.513 -3.186 7.125 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.322 -1.268 8.782 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.593 -3.581 8.105 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.002 -2.622 8.933 1.00 0.00 C ATOM 542 OH TYR A 40 -0.911 -3.011 9.897 1.00 0.00 O ATOM 0 H TYR A 40 2.827 0.955 6.325 1.00 0.00 H new ATOM 0 HA TYR A 40 4.272 -1.225 7.537 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.362 -0.700 5.228 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.126 -2.275 5.315 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.494 0.171 7.686 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.972 -3.926 6.486 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.138 -0.528 9.421 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.343 -4.625 8.222 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.023 -3.984 9.867 1.00 0.00 H new ATOM 552 N SER A 41 6.114 -1.958 6.024 1.00 0.00 N ATOM 553 CA SER A 41 7.345 -2.231 5.221 1.00 0.00 C ATOM 554 C SER A 41 7.125 -3.454 4.327 1.00 0.00 C ATOM 555 O SER A 41 6.085 -4.071 4.364 1.00 0.00 O ATOM 556 CB SER A 41 8.432 -2.517 6.255 1.00 0.00 C ATOM 557 OG SER A 41 8.783 -1.309 6.915 1.00 0.00 O ATOM 0 H SER A 41 5.976 -2.578 6.822 1.00 0.00 H new ATOM 0 HA SER A 41 7.610 -1.399 4.568 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.077 -3.250 6.979 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.308 -2.947 5.769 1.00 0.00 H new ATOM 0 HG SER A 41 9.479 -1.490 7.580 1.00 0.00 H new ATOM 563 N MET A 42 8.095 -3.797 3.519 1.00 0.00 N ATOM 564 CA MET A 42 7.943 -4.984 2.614 1.00 0.00 C ATOM 565 C MET A 42 7.705 -6.265 3.427 1.00 0.00 C ATOM 566 O MET A 42 6.899 -7.100 3.063 1.00 0.00 O ATOM 567 CB MET A 42 9.272 -5.080 1.860 1.00 0.00 C ATOM 568 CG MET A 42 9.393 -3.914 0.878 1.00 0.00 C ATOM 569 SD MET A 42 10.975 -4.030 0.005 1.00 0.00 S ATOM 570 CE MET A 42 10.703 -2.658 -1.144 1.00 0.00 C ATOM 0 H MET A 42 8.987 -3.308 3.444 1.00 0.00 H new ATOM 0 HA MET A 42 7.090 -4.873 1.944 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.103 -5.062 2.565 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.329 -6.027 1.324 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.569 -3.937 0.165 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.327 -2.966 1.411 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.799 -3.017 -2.169 1.00 0.00 H new ATOM 0 HE2 MET A 42 9.703 -2.251 -0.994 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.443 -1.879 -0.962 1.00 0.00 H new ATOM 580 N ASP A 43 8.407 -6.423 4.521 1.00 0.00 N ATOM 581 CA ASP A 43 8.237 -7.651 5.365 1.00 0.00 C ATOM 582 C ASP A 43 6.846 -7.669 6.009 1.00 0.00 C ATOM 583 O ASP A 43 6.203 -8.699 6.101 1.00 0.00 O ATOM 584 CB ASP A 43 9.323 -7.547 6.440 1.00 0.00 C ATOM 585 CG ASP A 43 10.697 -7.758 5.801 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.783 -8.536 4.865 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.644 -7.141 6.263 1.00 0.00 O ATOM 0 H ASP A 43 9.093 -5.754 4.869 1.00 0.00 H new ATOM 0 HA ASP A 43 8.326 -8.566 4.780 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.280 -6.570 6.921 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.153 -8.293 7.217 1.00 0.00 H new ATOM 592 N ASP A 44 6.388 -6.533 6.452 1.00 0.00 N ATOM 593 CA ASP A 44 5.040 -6.447 7.100 1.00 0.00 C ATOM 594 C ASP A 44 3.933 -6.790 6.096 1.00 0.00 C ATOM 595 O ASP A 44 2.940 -7.404 6.435 1.00 0.00 O ATOM 596 CB ASP A 44 4.908 -4.992 7.553 1.00 0.00 C ATOM 597 CG ASP A 44 5.865 -4.725 8.719 1.00 0.00 C ATOM 598 OD1 ASP A 44 6.104 -5.643 9.488 1.00 0.00 O ATOM 599 OD2 ASP A 44 6.337 -3.605 8.827 1.00 0.00 O ATOM 0 H ASP A 44 6.892 -5.648 6.395 1.00 0.00 H new ATOM 0 HA ASP A 44 4.944 -7.149 7.929 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.133 -4.321 6.724 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.882 -4.788 7.858 1.00 0.00 H new ATOM 604 N LEU A 45 4.095 -6.375 4.868 1.00 0.00 N ATOM 605 CA LEU A 45 3.059 -6.640 3.823 1.00 0.00 C ATOM 606 C LEU A 45 2.955 -8.136 3.521 1.00 0.00 C ATOM 607 O LEU A 45 1.922 -8.615 3.095 1.00 0.00 O ATOM 608 CB LEU A 45 3.530 -5.875 2.586 1.00 0.00 C ATOM 609 CG LEU A 45 2.461 -5.967 1.496 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.208 -5.214 1.951 1.00 0.00 C ATOM 611 CD2 LEU A 45 2.994 -5.344 0.201 1.00 0.00 C ATOM 0 H LEU A 45 4.910 -5.857 4.539 1.00 0.00 H new ATOM 0 HA LEU A 45 2.069 -6.321 4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.718 -4.832 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.471 -6.290 2.224 1.00 0.00 H new ATOM 0 HG LEU A 45 2.212 -7.013 1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.444 -5.278 1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.830 -5.660 2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.457 -4.168 2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.232 -5.410 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.244 -4.298 0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.887 -5.881 -0.121 1.00 0.00 H new ATOM 623 N ALA A 46 4.016 -8.880 3.729 1.00 0.00 N ATOM 624 CA ALA A 46 3.974 -10.353 3.440 1.00 0.00 C ATOM 625 C ALA A 46 2.791 -11.002 4.171 1.00 0.00 C ATOM 626 O ALA A 46 2.046 -11.770 3.594 1.00 0.00 O ATOM 627 CB ALA A 46 5.298 -10.906 3.973 1.00 0.00 C ATOM 0 H ALA A 46 4.907 -8.534 4.085 1.00 0.00 H new ATOM 0 HA ALA A 46 3.846 -10.559 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.340 -11.981 3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.128 -10.421 3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.370 -10.710 5.043 1.00 0.00 H new ATOM 633 N SER A 47 2.614 -10.701 5.437 1.00 0.00 N ATOM 634 CA SER A 47 1.477 -11.304 6.210 1.00 0.00 C ATOM 635 C SER A 47 0.148 -11.088 5.468 1.00 0.00 C ATOM 636 O SER A 47 -0.795 -11.835 5.643 1.00 0.00 O ATOM 637 CB SER A 47 1.466 -10.568 7.550 1.00 0.00 C ATOM 638 OG SER A 47 1.254 -9.181 7.323 1.00 0.00 O ATOM 0 H SER A 47 3.207 -10.064 5.969 1.00 0.00 H new ATOM 0 HA SER A 47 1.597 -12.380 6.337 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.680 -10.968 8.191 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.411 -10.723 8.071 1.00 0.00 H new ATOM 0 HG SER A 47 2.118 -8.733 7.205 1.00 0.00 H new ATOM 644 N LEU A 48 0.075 -10.073 4.638 1.00 0.00 N ATOM 645 CA LEU A 48 -1.187 -9.804 3.875 1.00 0.00 C ATOM 646 C LEU A 48 -1.384 -10.815 2.725 1.00 0.00 C ATOM 647 O LEU A 48 -2.323 -10.698 1.966 1.00 0.00 O ATOM 648 CB LEU A 48 -1.022 -8.393 3.314 1.00 0.00 C ATOM 649 CG LEU A 48 -2.375 -7.675 3.333 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.818 -7.456 4.781 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.248 -6.321 2.630 1.00 0.00 C ATOM 0 H LEU A 48 0.836 -9.419 4.456 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.063 -9.899 4.517 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.295 -7.837 3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.636 -8.438 2.296 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.114 -8.285 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.781 -6.945 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.912 -8.419 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.077 -6.847 5.300 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.212 -5.812 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.507 -5.711 3.147 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.935 -6.475 1.597 1.00 0.00 H new ATOM 663 N LYS A 49 -0.504 -11.801 2.601 1.00 0.00 N ATOM 664 CA LYS A 49 -0.589 -12.865 1.528 1.00 0.00 C ATOM 665 C LYS A 49 -0.052 -12.361 0.184 1.00 0.00 C ATOM 666 O LYS A 49 -0.111 -13.067 -0.806 1.00 0.00 O ATOM 667 CB LYS A 49 -2.065 -13.298 1.379 1.00 0.00 C ATOM 668 CG LYS A 49 -2.711 -13.501 2.755 1.00 0.00 C ATOM 669 CD LYS A 49 -3.838 -14.529 2.646 1.00 0.00 C ATOM 670 CE LYS A 49 -5.146 -13.819 2.286 1.00 0.00 C ATOM 671 NZ LYS A 49 -5.916 -14.811 1.483 1.00 0.00 N ATOM 0 H LYS A 49 0.297 -11.913 3.223 1.00 0.00 H new ATOM 0 HA LYS A 49 0.029 -13.712 1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.617 -12.542 0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.122 -14.223 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.964 -13.840 3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.103 -12.554 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.594 -15.272 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.950 -15.063 3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.694 -13.525 3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.957 -12.910 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.826 -14.396 1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.373 -15.067 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.087 -15.663 2.055 1.00 0.00 H new ATOM 685 N ILE A 50 0.501 -11.172 0.134 1.00 0.00 N ATOM 686 CA ILE A 50 1.071 -10.664 -1.153 1.00 0.00 C ATOM 687 C ILE A 50 2.438 -11.320 -1.415 1.00 0.00 C ATOM 688 O ILE A 50 3.197 -11.541 -0.489 1.00 0.00 O ATOM 689 CB ILE A 50 1.215 -9.151 -0.956 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.169 -8.540 -0.728 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.845 -8.517 -2.200 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.018 -7.159 -0.089 1.00 0.00 C ATOM 0 H ILE A 50 0.582 -10.534 0.926 1.00 0.00 H new ATOM 0 HA ILE A 50 0.440 -10.896 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 50 1.855 -8.962 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.702 -8.458 -1.675 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.763 -9.188 -0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.943 -7.442 -2.050 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.830 -8.951 -2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.211 -8.706 -3.066 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.004 -6.724 0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.498 -7.255 0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.559 -6.513 -0.751 1.00 0.00 H new ATOM 704 N PRO A 51 2.723 -11.587 -2.669 1.00 0.00 N ATOM 705 CA PRO A 51 4.050 -12.197 -2.986 1.00 0.00 C ATOM 706 C PRO A 51 5.120 -11.100 -2.997 1.00 0.00 C ATOM 707 O PRO A 51 4.805 -9.932 -3.121 1.00 0.00 O ATOM 708 CB PRO A 51 3.866 -12.794 -4.377 1.00 0.00 C ATOM 709 CG PRO A 51 2.759 -12.002 -4.981 1.00 0.00 C ATOM 710 CD PRO A 51 1.845 -11.613 -3.852 1.00 0.00 C ATOM 0 HA PRO A 51 4.368 -12.947 -2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.779 -12.714 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.613 -13.853 -4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.146 -11.118 -5.488 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.225 -12.589 -5.728 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.386 -10.640 -4.029 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.034 -12.331 -3.730 1.00 0.00 H new ATOM 718 N GLU A 52 6.378 -11.453 -2.866 1.00 0.00 N ATOM 719 CA GLU A 52 7.456 -10.416 -2.859 1.00 0.00 C ATOM 720 C GLU A 52 7.495 -9.683 -4.201 1.00 0.00 C ATOM 721 O GLU A 52 7.875 -8.533 -4.274 1.00 0.00 O ATOM 722 CB GLU A 52 8.757 -11.190 -2.622 1.00 0.00 C ATOM 723 CG GLU A 52 9.934 -10.214 -2.590 1.00 0.00 C ATOM 724 CD GLU A 52 11.252 -10.965 -2.355 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.204 -12.147 -2.045 1.00 0.00 O ATOM 726 OE2 GLU A 52 12.293 -10.343 -2.490 1.00 0.00 O ATOM 0 H GLU A 52 6.703 -12.414 -2.764 1.00 0.00 H new ATOM 0 HA GLU A 52 7.294 -9.658 -2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.700 -11.738 -1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.903 -11.927 -3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.984 -9.666 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.782 -9.479 -1.800 1.00 0.00 H new ATOM 733 N GLN A 53 7.100 -10.342 -5.257 1.00 0.00 N ATOM 734 CA GLN A 53 7.106 -9.691 -6.605 1.00 0.00 C ATOM 735 C GLN A 53 6.194 -8.456 -6.590 1.00 0.00 C ATOM 736 O GLN A 53 6.441 -7.476 -7.274 1.00 0.00 O ATOM 737 CB GLN A 53 6.566 -10.777 -7.556 1.00 0.00 C ATOM 738 CG GLN A 53 6.215 -10.171 -8.918 1.00 0.00 C ATOM 739 CD GLN A 53 6.348 -11.235 -10.008 1.00 0.00 C ATOM 740 OE1 GLN A 53 7.183 -12.112 -9.918 1.00 0.00 O ATOM 741 NE2 GLN A 53 5.547 -11.200 -11.038 1.00 0.00 N ATOM 0 H GLN A 53 6.771 -11.308 -5.247 1.00 0.00 H new ATOM 0 HA GLN A 53 8.093 -9.342 -6.910 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.312 -11.562 -7.682 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.682 -11.244 -7.120 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.198 -9.780 -8.901 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.876 -9.331 -9.134 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.846 -10.463 -11.114 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.623 -11.909 -11.767 1.00 0.00 H new ATOM 750 N PHE A 54 5.162 -8.497 -5.803 1.00 0.00 N ATOM 751 CA PHE A 54 4.233 -7.335 -5.714 1.00 0.00 C ATOM 752 C PHE A 54 4.519 -6.496 -4.458 1.00 0.00 C ATOM 753 O PHE A 54 4.055 -5.379 -4.348 1.00 0.00 O ATOM 754 CB PHE A 54 2.835 -7.953 -5.652 1.00 0.00 C ATOM 755 CG PHE A 54 2.346 -8.235 -7.055 1.00 0.00 C ATOM 756 CD1 PHE A 54 2.678 -9.439 -7.687 1.00 0.00 C ATOM 757 CD2 PHE A 54 1.562 -7.287 -7.724 1.00 0.00 C ATOM 758 CE1 PHE A 54 2.223 -9.697 -8.987 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.107 -7.545 -9.023 1.00 0.00 C ATOM 760 CZ PHE A 54 1.437 -8.750 -9.655 1.00 0.00 C ATOM 0 H PHE A 54 4.917 -9.291 -5.211 1.00 0.00 H new ATOM 0 HA PHE A 54 4.344 -6.658 -6.561 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.859 -8.875 -5.071 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.148 -7.275 -5.145 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.285 -10.169 -7.173 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.308 -6.357 -7.238 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.479 -10.627 -9.474 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.501 -6.814 -9.538 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.086 -8.949 -10.657 1.00 0.00 H new ATOM 770 N ARG A 55 5.275 -7.012 -3.511 1.00 0.00 N ATOM 771 CA ARG A 55 5.572 -6.210 -2.278 1.00 0.00 C ATOM 772 C ARG A 55 6.480 -5.017 -2.605 1.00 0.00 C ATOM 773 O ARG A 55 6.254 -3.918 -2.131 1.00 0.00 O ATOM 774 CB ARG A 55 6.287 -7.161 -1.308 1.00 0.00 C ATOM 775 CG ARG A 55 5.266 -8.036 -0.569 1.00 0.00 C ATOM 776 CD ARG A 55 5.953 -8.754 0.598 1.00 0.00 C ATOM 777 NE ARG A 55 6.391 -10.068 0.051 1.00 0.00 N ATOM 778 CZ ARG A 55 7.341 -10.737 0.645 1.00 0.00 C ATOM 779 NH1 ARG A 55 8.514 -10.193 0.819 1.00 0.00 N ATOM 780 NH2 ARG A 55 7.119 -11.953 1.065 1.00 0.00 N ATOM 0 H ARG A 55 5.694 -7.942 -3.539 1.00 0.00 H new ATOM 0 HA ARG A 55 4.655 -5.808 -1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 55 6.987 -7.792 -1.856 1.00 0.00 H new ATOM 0 HB3 ARG A 55 6.871 -6.586 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.446 -7.421 -0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.834 -8.765 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.802 -8.179 0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.268 -8.886 1.436 1.00 0.00 H new ATOM 0 HE ARG A 55 5.949 -10.445 -0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.690 -9.243 0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.255 -10.717 1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 55 6.203 -12.380 0.929 1.00 0.00 H new ATOM 0 HH22 ARG A 55 7.862 -12.476 1.529 1.00 0.00 H new ATOM 794 N HIS A 56 7.509 -5.220 -3.397 1.00 0.00 N ATOM 795 CA HIS A 56 8.427 -4.086 -3.729 1.00 0.00 C ATOM 796 C HIS A 56 7.841 -3.215 -4.845 1.00 0.00 C ATOM 797 O HIS A 56 8.143 -2.041 -4.940 1.00 0.00 O ATOM 798 CB HIS A 56 9.750 -4.729 -4.170 1.00 0.00 C ATOM 799 CG HIS A 56 9.542 -5.585 -5.392 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.195 -5.050 -6.624 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.646 -6.939 -5.590 1.00 0.00 C ATOM 802 CE1 HIS A 56 9.103 -6.069 -7.497 1.00 0.00 C ATOM 803 NE2 HIS A 56 9.367 -7.242 -6.919 1.00 0.00 N ATOM 0 H HIS A 56 7.750 -6.115 -3.824 1.00 0.00 H new ATOM 0 HA HIS A 56 8.572 -3.429 -2.871 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.484 -3.953 -4.384 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.154 -5.335 -3.359 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.038 -4.063 -6.830 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.905 -7.660 -4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.846 -5.952 -8.540 1.00 0.00 H new ATOM 811 N ALA A 57 7.008 -3.775 -5.687 1.00 0.00 N ATOM 812 CA ALA A 57 6.409 -2.962 -6.790 1.00 0.00 C ATOM 813 C ALA A 57 5.412 -1.954 -6.210 1.00 0.00 C ATOM 814 O ALA A 57 5.392 -0.796 -6.585 1.00 0.00 O ATOM 815 CB ALA A 57 5.694 -3.969 -7.693 1.00 0.00 C ATOM 0 H ALA A 57 6.719 -4.753 -5.659 1.00 0.00 H new ATOM 0 HA ALA A 57 7.159 -2.394 -7.340 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.229 -3.444 -8.527 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.415 -4.691 -8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.927 -4.491 -7.120 1.00 0.00 H new ATOM 821 N ILE A 58 4.591 -2.391 -5.291 1.00 0.00 N ATOM 822 CA ILE A 58 3.591 -1.474 -4.662 1.00 0.00 C ATOM 823 C ILE A 58 4.292 -0.489 -3.719 1.00 0.00 C ATOM 824 O ILE A 58 3.967 0.680 -3.672 1.00 0.00 O ATOM 825 CB ILE A 58 2.641 -2.393 -3.880 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.972 -3.376 -4.847 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.560 -1.563 -3.180 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.222 -4.446 -4.051 1.00 0.00 C ATOM 0 H ILE A 58 4.569 -3.351 -4.946 1.00 0.00 H new ATOM 0 HA ILE A 58 3.058 -0.876 -5.401 1.00 0.00 H new ATOM 0 HB ILE A 58 3.215 -2.939 -3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.282 -2.845 -5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.723 -3.842 -5.485 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.893 -2.225 -2.629 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.029 -0.863 -2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.988 -1.009 -3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.746 -5.145 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.924 -4.985 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.461 -3.972 -3.432 1.00 0.00 H new ATOM 840 N TRP A 59 5.244 -0.966 -2.959 1.00 0.00 N ATOM 841 CA TRP A 59 5.970 -0.079 -1.995 1.00 0.00 C ATOM 842 C TRP A 59 6.672 1.071 -2.726 1.00 0.00 C ATOM 843 O TRP A 59 6.717 2.184 -2.240 1.00 0.00 O ATOM 844 CB TRP A 59 6.995 -0.981 -1.305 1.00 0.00 C ATOM 845 CG TRP A 59 7.442 -0.337 -0.030 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.672 -0.187 1.073 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.738 0.243 0.293 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.415 0.446 2.053 1.00 0.00 N ATOM 849 CE2 TRP A 59 8.693 0.733 1.621 1.00 0.00 C ATOM 850 CE3 TRP A 59 9.936 0.391 -0.428 1.00 0.00 C ATOM 851 CZ2 TRP A 59 9.798 1.346 2.212 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.050 1.009 0.164 1.00 0.00 C ATOM 853 CH2 TRP A 59 10.981 1.485 1.481 1.00 0.00 C ATOM 0 H TRP A 59 5.553 -1.938 -2.963 1.00 0.00 H new ATOM 0 HA TRP A 59 5.285 0.381 -1.282 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.557 -1.957 -1.098 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.850 -1.148 -1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.646 -0.509 1.172 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.061 0.673 2.982 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.000 0.027 -1.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 9.740 1.710 3.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 11.965 1.118 -0.399 1.00 0.00 H new ATOM 0 HH2 TRP A 59 11.841 1.959 1.930 1.00 0.00 H new ATOM 864 N LYS A 60 7.235 0.805 -3.878 1.00 0.00 N ATOM 865 CA LYS A 60 7.955 1.881 -4.630 1.00 0.00 C ATOM 866 C LYS A 60 7.006 3.035 -4.965 1.00 0.00 C ATOM 867 O LYS A 60 7.378 4.191 -4.885 1.00 0.00 O ATOM 868 CB LYS A 60 8.449 1.216 -5.918 1.00 0.00 C ATOM 869 CG LYS A 60 9.285 2.218 -6.718 1.00 0.00 C ATOM 870 CD LYS A 60 9.728 1.582 -8.038 1.00 0.00 C ATOM 871 CE LYS A 60 10.790 2.466 -8.703 1.00 0.00 C ATOM 872 NZ LYS A 60 10.045 3.636 -9.248 1.00 0.00 N ATOM 0 H LYS A 60 7.228 -0.109 -4.331 1.00 0.00 H new ATOM 0 HA LYS A 60 8.773 2.301 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.046 0.335 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.602 0.875 -6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.702 3.118 -6.914 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.157 2.523 -6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.131 0.586 -7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.872 1.463 -8.702 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.545 2.782 -7.983 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.310 1.927 -9.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.462 3.920 -10.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.048 3.377 -9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.105 4.429 -8.577 1.00 0.00 H new ATOM 886 N GLY A 61 5.787 2.736 -5.338 1.00 0.00 N ATOM 887 CA GLY A 61 4.817 3.818 -5.678 1.00 0.00 C ATOM 888 C GLY A 61 4.452 4.596 -4.412 1.00 0.00 C ATOM 889 O GLY A 61 4.167 5.779 -4.462 1.00 0.00 O ATOM 0 H GLY A 61 5.422 1.787 -5.421 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.251 4.490 -6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.920 3.389 -6.125 1.00 0.00 H new ATOM 893 N ILE A 62 4.451 3.938 -3.282 1.00 0.00 N ATOM 894 CA ILE A 62 4.094 4.626 -2.004 1.00 0.00 C ATOM 895 C ILE A 62 5.123 5.715 -1.670 1.00 0.00 C ATOM 896 O ILE A 62 4.768 6.766 -1.178 1.00 0.00 O ATOM 897 CB ILE A 62 4.078 3.524 -0.935 1.00 0.00 C ATOM 898 CG1 ILE A 62 2.982 2.509 -1.280 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.780 4.132 0.439 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.106 1.276 -0.378 1.00 0.00 C ATOM 0 H ILE A 62 4.683 2.949 -3.188 1.00 0.00 H new ATOM 0 HA ILE A 62 3.129 5.129 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 62 5.051 3.034 -0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.000 2.965 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.064 2.214 -2.326 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.770 3.343 1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.550 4.862 0.688 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.807 4.623 0.416 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.323 0.560 -0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.082 0.814 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.001 1.576 0.665 1.00 0.00 H new ATOM 912 N LEU A 63 6.388 5.474 -1.925 1.00 0.00 N ATOM 913 CA LEU A 63 7.422 6.512 -1.605 1.00 0.00 C ATOM 914 C LEU A 63 7.142 7.804 -2.381 1.00 0.00 C ATOM 915 O LEU A 63 7.147 8.882 -1.818 1.00 0.00 O ATOM 916 CB LEU A 63 8.759 5.911 -2.045 1.00 0.00 C ATOM 917 CG LEU A 63 9.159 4.792 -1.085 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.357 4.031 -1.658 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.548 5.404 0.264 1.00 0.00 C ATOM 0 H LEU A 63 6.747 4.613 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 63 7.420 6.767 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.678 5.521 -3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.529 6.683 -2.061 1.00 0.00 H new ATOM 0 HG LEU A 63 8.322 4.106 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.642 3.233 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.088 3.602 -2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.195 4.716 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.835 4.611 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.387 6.086 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.699 5.952 0.673 1.00 0.00 H new ATOM 931 N ASP A 64 6.907 7.705 -3.664 1.00 0.00 N ATOM 932 CA ASP A 64 6.632 8.933 -4.476 1.00 0.00 C ATOM 933 C ASP A 64 5.392 9.662 -3.949 1.00 0.00 C ATOM 934 O ASP A 64 5.353 10.877 -3.895 1.00 0.00 O ATOM 935 CB ASP A 64 6.388 8.431 -5.905 1.00 0.00 C ATOM 936 CG ASP A 64 7.697 7.921 -6.525 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.751 8.199 -5.974 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.621 7.259 -7.547 1.00 0.00 O ATOM 0 H ASP A 64 6.893 6.829 -4.186 1.00 0.00 H new ATOM 0 HA ASP A 64 7.460 9.641 -4.428 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.647 7.631 -5.895 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.979 9.236 -6.515 1.00 0.00 H new ATOM 943 N HIS A 65 4.377 8.928 -3.571 1.00 0.00 N ATOM 944 CA HIS A 65 3.124 9.572 -3.056 1.00 0.00 C ATOM 945 C HIS A 65 3.427 10.415 -1.809 1.00 0.00 C ATOM 946 O HIS A 65 2.957 11.528 -1.676 1.00 0.00 O ATOM 947 CB HIS A 65 2.199 8.398 -2.709 1.00 0.00 C ATOM 948 CG HIS A 65 0.890 8.910 -2.173 1.00 0.00 C ATOM 949 ND1 HIS A 65 -0.009 9.612 -2.960 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.312 8.822 -0.931 1.00 0.00 C ATOM 951 CE1 HIS A 65 -1.070 9.916 -2.189 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.926 9.458 -0.943 1.00 0.00 N ATOM 0 H HIS A 65 4.359 7.908 -3.596 1.00 0.00 H new ATOM 0 HA HIS A 65 2.674 10.248 -3.783 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.024 7.789 -3.596 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.677 7.755 -1.970 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.751 8.333 -0.074 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.933 10.464 -2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.582 9.554 -0.167 1.00 0.00 H new ATOM 960 N ARG A 66 4.203 9.891 -0.900 1.00 0.00 N ATOM 961 CA ARG A 66 4.543 10.651 0.340 1.00 0.00 C ATOM 962 C ARG A 66 5.306 11.931 -0.013 1.00 0.00 C ATOM 963 O ARG A 66 5.105 12.972 0.581 1.00 0.00 O ATOM 964 CB ARG A 66 5.434 9.698 1.135 1.00 0.00 C ATOM 965 CG ARG A 66 5.706 10.262 2.524 1.00 0.00 C ATOM 966 CD ARG A 66 6.436 9.199 3.339 1.00 0.00 C ATOM 967 NE ARG A 66 6.255 9.603 4.761 1.00 0.00 N ATOM 968 CZ ARG A 66 7.212 10.228 5.390 1.00 0.00 C ATOM 969 NH1 ARG A 66 7.495 11.465 5.086 1.00 0.00 N ATOM 970 NH2 ARG A 66 7.886 9.617 6.327 1.00 0.00 N ATOM 0 H ARG A 66 4.620 8.962 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 66 3.659 10.958 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.952 8.724 1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.375 9.544 0.607 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.309 11.167 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.771 10.538 3.011 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.021 8.208 3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.492 9.156 3.073 1.00 0.00 H new ATOM 0 HE ARG A 66 5.382 9.391 5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.968 11.944 4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.243 11.953 5.578 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.664 8.651 6.567 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.634 10.106 6.819 1.00 0.00 H new ATOM 984 N GLN A 67 6.196 11.842 -0.964 1.00 0.00 N ATOM 985 CA GLN A 67 7.012 13.030 -1.367 1.00 0.00 C ATOM 986 C GLN A 67 6.137 14.184 -1.873 1.00 0.00 C ATOM 987 O GLN A 67 6.409 15.337 -1.590 1.00 0.00 O ATOM 988 CB GLN A 67 7.915 12.528 -2.495 1.00 0.00 C ATOM 989 CG GLN A 67 8.962 11.570 -1.925 1.00 0.00 C ATOM 990 CD GLN A 67 9.782 10.963 -3.069 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.796 11.482 -4.168 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.469 9.875 -2.856 1.00 0.00 N ATOM 0 H GLN A 67 6.397 10.989 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 67 7.571 13.423 -0.518 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.319 12.022 -3.254 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.405 13.370 -2.984 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.618 12.101 -1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.474 10.780 -1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.459 9.438 -1.935 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.016 9.462 -3.611 1.00 0.00 H new ATOM 1001 N LEU A 68 5.105 13.895 -2.630 1.00 0.00 N ATOM 1002 CA LEU A 68 4.242 14.996 -3.162 1.00 0.00 C ATOM 1003 C LEU A 68 3.427 15.645 -2.030 1.00 0.00 C ATOM 1004 O LEU A 68 3.118 16.820 -2.075 1.00 0.00 O ATOM 1005 CB LEU A 68 3.354 14.336 -4.247 1.00 0.00 C ATOM 1006 CG LEU A 68 2.073 13.725 -3.655 1.00 0.00 C ATOM 1007 CD1 LEU A 68 0.966 14.786 -3.626 1.00 0.00 C ATOM 1008 CD2 LEU A 68 1.627 12.534 -4.517 1.00 0.00 C ATOM 0 H LEU A 68 4.825 12.952 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 68 4.822 15.812 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.087 15.080 -4.998 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.923 13.559 -4.757 1.00 0.00 H new ATOM 0 HG LEU A 68 2.269 13.381 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.058 14.353 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.285 15.628 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.768 15.133 -4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.719 12.101 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.430 12.874 -5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.415 11.781 -4.532 1.00 0.00 H new