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 29 GLN : amide:sc= -0.252 K(o=-0.25,f=-2.4!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -110:sc= 0 (180deg=0) USER MOD Set 2.1: A 27 THR OG1 : rot -29:sc= -0.0939 USER MOD Set 2.2: A 28 THR OG1 : rot 86:sc= 1.06 USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 22 CYS SG : rot 154:sc= 0.285 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 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 71:sc= 0.11 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.969 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc=-0.00102 X(o=-0.001,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.00095) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.491 USER MOD Single : A 42 MET CE :methyl -161:sc= -2.86 (180deg=-3.55!) USER MOD Single : A 47 SER OG : rot -88:sc= 1.24 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -8.066 8.508 -1.553 1.00 0.00 N ATOM 42 CA CYS A 8 -7.070 7.745 -2.365 1.00 0.00 C ATOM 43 C CYS A 8 -7.069 6.264 -1.965 1.00 0.00 C ATOM 44 O CYS A 8 -6.086 5.747 -1.467 1.00 0.00 O ATOM 45 CB CYS A 8 -5.724 8.395 -2.032 1.00 0.00 C ATOM 46 SG CYS A 8 -5.269 9.575 -3.329 1.00 0.00 S ATOM 0 HA CYS A 8 -7.293 7.777 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.785 8.904 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.954 7.629 -1.939 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.127 10.123 -3.036 1.00 0.00 H new ATOM 52 N SER A 9 -8.173 5.588 -2.155 1.00 0.00 N ATOM 53 CA SER A 9 -8.258 4.145 -1.761 1.00 0.00 C ATOM 54 C SER A 9 -7.168 3.315 -2.448 1.00 0.00 C ATOM 55 O SER A 9 -6.393 3.813 -3.241 1.00 0.00 O ATOM 56 CB SER A 9 -9.642 3.687 -2.226 1.00 0.00 C ATOM 57 OG SER A 9 -9.790 3.976 -3.610 1.00 0.00 O ATOM 0 H SER A 9 -9.023 5.973 -2.567 1.00 0.00 H new ATOM 0 HA SER A 9 -8.114 4.016 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.762 2.618 -2.051 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.418 4.193 -1.652 1.00 0.00 H new ATOM 0 HG SER A 9 -10.675 3.683 -3.913 1.00 0.00 H new ATOM 63 N ILE A 10 -7.096 2.053 -2.112 1.00 0.00 N ATOM 64 CA ILE A 10 -6.047 1.161 -2.699 1.00 0.00 C ATOM 65 C ILE A 10 -6.290 0.945 -4.195 1.00 0.00 C ATOM 66 O ILE A 10 -5.357 0.853 -4.965 1.00 0.00 O ATOM 67 CB ILE A 10 -6.167 -0.167 -1.936 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.926 0.068 -0.435 1.00 0.00 C ATOM 69 CG2 ILE A 10 -5.136 -1.171 -2.466 1.00 0.00 C ATOM 70 CD1 ILE A 10 -4.528 0.659 -0.204 1.00 0.00 C ATOM 0 H ILE A 10 -7.724 1.597 -1.450 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.052 1.596 -2.605 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.170 -0.568 -2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.684 0.745 -0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.025 -0.872 0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.228 -2.110 -1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.314 -1.350 -3.526 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.132 -0.768 -2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.373 0.820 0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.774 -0.032 -0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.443 1.610 -0.730 1.00 0.00 H new ATOM 82 N VAL A 11 -7.528 0.830 -4.609 1.00 0.00 N ATOM 83 CA VAL A 11 -7.824 0.582 -6.062 1.00 0.00 C ATOM 84 C VAL A 11 -7.073 1.583 -6.962 1.00 0.00 C ATOM 85 O VAL A 11 -6.404 1.196 -7.898 1.00 0.00 O ATOM 86 CB VAL A 11 -9.340 0.778 -6.204 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.762 0.521 -7.655 1.00 0.00 C ATOM 88 CG2 VAL A 11 -10.081 -0.195 -5.282 1.00 0.00 C ATOM 0 H VAL A 11 -8.349 0.897 -4.007 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.503 -0.414 -6.369 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.591 1.802 -5.927 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.839 0.661 -7.751 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.245 1.219 -8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.503 -0.500 -7.934 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.156 -0.050 -5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.825 -1.219 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.790 -0.009 -4.248 1.00 0.00 H new ATOM 98 N SER A 12 -7.194 2.857 -6.690 1.00 0.00 N ATOM 99 CA SER A 12 -6.498 3.884 -7.535 1.00 0.00 C ATOM 100 C SER A 12 -4.969 3.709 -7.515 1.00 0.00 C ATOM 101 O SER A 12 -4.310 3.874 -8.525 1.00 0.00 O ATOM 102 CB SER A 12 -6.882 5.231 -6.924 1.00 0.00 C ATOM 103 OG SER A 12 -8.277 5.443 -7.096 1.00 0.00 O ATOM 0 H SER A 12 -7.745 3.235 -5.919 1.00 0.00 H new ATOM 0 HA SER A 12 -6.796 3.795 -8.580 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.628 5.249 -5.864 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.319 6.033 -7.400 1.00 0.00 H new ATOM 0 HG SER A 12 -8.528 6.305 -6.704 1.00 0.00 H new ATOM 109 N PHE A 13 -4.398 3.402 -6.375 1.00 0.00 N ATOM 110 CA PHE A 13 -2.906 3.246 -6.293 1.00 0.00 C ATOM 111 C PHE A 13 -2.417 2.135 -7.230 1.00 0.00 C ATOM 112 O PHE A 13 -1.494 2.322 -8.000 1.00 0.00 O ATOM 113 CB PHE A 13 -2.616 2.891 -4.829 1.00 0.00 C ATOM 114 CG PHE A 13 -1.124 2.751 -4.616 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.298 3.880 -4.681 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.570 1.494 -4.348 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.081 3.751 -4.479 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.810 1.365 -4.146 1.00 0.00 C ATOM 119 CZ PHE A 13 1.635 2.494 -4.212 1.00 0.00 C ATOM 0 H PHE A 13 -4.897 3.252 -5.498 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.389 4.155 -6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.014 3.665 -4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.118 1.960 -4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.725 4.850 -4.887 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.207 0.623 -4.297 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.718 4.622 -4.529 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.237 0.395 -3.939 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.699 2.395 -4.057 1.00 0.00 H new ATOM 129 N LEU A 14 -3.026 0.981 -7.162 1.00 0.00 N ATOM 130 CA LEU A 14 -2.603 -0.155 -8.038 1.00 0.00 C ATOM 131 C LEU A 14 -2.806 0.207 -9.513 1.00 0.00 C ATOM 132 O LEU A 14 -1.984 -0.102 -10.356 1.00 0.00 O ATOM 133 CB LEU A 14 -3.500 -1.326 -7.629 1.00 0.00 C ATOM 134 CG LEU A 14 -3.181 -1.721 -6.185 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.211 -2.735 -5.687 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.783 -2.339 -6.124 1.00 0.00 C ATOM 0 H LEU A 14 -3.803 0.774 -6.534 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.547 -0.398 -7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.549 -1.045 -7.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.339 -2.174 -8.295 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.216 -0.834 -5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.980 -3.013 -4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.206 -2.293 -5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.182 -3.623 -6.318 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.554 -2.621 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.748 -3.224 -6.759 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.049 -1.613 -6.473 1.00 0.00 H new ATOM 148 N ALA A 15 -3.891 0.868 -9.824 1.00 0.00 N ATOM 149 CA ALA A 15 -4.153 1.270 -11.243 1.00 0.00 C ATOM 150 C ALA A 15 -3.036 2.196 -11.728 1.00 0.00 C ATOM 151 O ALA A 15 -2.542 2.071 -12.833 1.00 0.00 O ATOM 152 CB ALA A 15 -5.491 2.014 -11.212 1.00 0.00 C ATOM 0 H ALA A 15 -4.610 1.148 -9.157 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.185 0.415 -11.919 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.749 2.340 -12.219 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.268 1.349 -10.835 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.409 2.883 -10.559 1.00 0.00 H new ATOM 158 N ARG A 16 -2.652 3.135 -10.905 1.00 0.00 N ATOM 159 CA ARG A 16 -1.579 4.102 -11.295 1.00 0.00 C ATOM 160 C ARG A 16 -0.281 3.351 -11.599 1.00 0.00 C ATOM 161 O ARG A 16 0.500 3.761 -12.436 1.00 0.00 O ATOM 162 CB ARG A 16 -1.399 5.013 -10.079 1.00 0.00 C ATOM 163 CG ARG A 16 -2.630 5.910 -9.926 1.00 0.00 C ATOM 164 CD ARG A 16 -2.582 7.031 -10.969 1.00 0.00 C ATOM 165 NE ARG A 16 -3.873 7.758 -10.815 1.00 0.00 N ATOM 166 CZ ARG A 16 -4.310 8.521 -11.782 1.00 0.00 C ATOM 167 NH1 ARG A 16 -5.071 8.020 -12.716 1.00 0.00 N ATOM 168 NH2 ARG A 16 -3.985 9.785 -11.812 1.00 0.00 N ATOM 0 H ARG A 16 -3.038 3.276 -9.971 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.839 4.668 -12.190 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.259 4.413 -9.180 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.504 5.623 -10.198 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.539 5.322 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.661 6.334 -8.922 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.733 7.693 -10.797 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.474 6.628 -11.976 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.415 7.661 -9.956 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.325 7.032 -12.692 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.412 8.616 -13.470 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.391 10.176 -11.081 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.325 10.381 -12.566 1.00 0.00 H new ATOM 182 N LEU A 17 -0.053 2.248 -10.934 1.00 0.00 N ATOM 183 CA LEU A 17 1.186 1.454 -11.188 1.00 0.00 C ATOM 184 C LEU A 17 0.924 0.376 -12.253 1.00 0.00 C ATOM 185 O LEU A 17 1.712 -0.535 -12.427 1.00 0.00 O ATOM 186 CB LEU A 17 1.520 0.806 -9.845 1.00 0.00 C ATOM 187 CG LEU A 17 2.987 0.376 -9.837 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.857 1.545 -9.370 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.167 -0.806 -8.883 1.00 0.00 C ATOM 0 H LEU A 17 -0.674 1.862 -10.223 1.00 0.00 H new ATOM 0 HA LEU A 17 2.002 2.074 -11.560 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.332 1.509 -9.033 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.876 -0.057 -9.675 1.00 0.00 H new ATOM 0 HG LEU A 17 3.285 0.079 -10.843 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.903 1.240 -9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.729 2.388 -10.049 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.559 1.841 -8.364 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.213 -1.113 -8.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.870 -0.510 -7.877 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.547 -1.639 -9.214 1.00 0.00 H new ATOM 201 N GLY A 18 -0.172 0.477 -12.971 1.00 0.00 N ATOM 202 CA GLY A 18 -0.480 -0.534 -14.028 1.00 0.00 C ATOM 203 C GLY A 18 -0.749 -1.895 -13.380 1.00 0.00 C ATOM 204 O GLY A 18 -0.531 -2.929 -13.984 1.00 0.00 O ATOM 0 H GLY A 18 -0.865 1.218 -12.868 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.349 -0.217 -14.605 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.355 -0.611 -14.725 1.00 0.00 H new ATOM 208 N CYS A 19 -1.209 -1.904 -12.153 1.00 0.00 N ATOM 209 CA CYS A 19 -1.480 -3.200 -11.460 1.00 0.00 C ATOM 210 C CYS A 19 -2.925 -3.253 -10.955 1.00 0.00 C ATOM 211 O CYS A 19 -3.470 -2.263 -10.507 1.00 0.00 O ATOM 212 CB CYS A 19 -0.504 -3.222 -10.284 1.00 0.00 C ATOM 213 SG CYS A 19 1.167 -3.560 -10.892 1.00 0.00 S ATOM 0 H CYS A 19 -1.408 -1.069 -11.602 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.351 -4.055 -12.124 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.526 -2.266 -9.762 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.802 -3.985 -9.565 1.00 0.00 H new ATOM 0 HG CYS A 19 1.612 -2.523 -11.537 1.00 0.00 H new ATOM 219 N SER A 20 -3.543 -4.406 -11.022 1.00 0.00 N ATOM 220 CA SER A 20 -4.952 -4.537 -10.543 1.00 0.00 C ATOM 221 C SER A 20 -5.267 -6.004 -10.218 1.00 0.00 C ATOM 222 O SER A 20 -6.404 -6.430 -10.289 1.00 0.00 O ATOM 223 CB SER A 20 -5.817 -4.041 -11.707 1.00 0.00 C ATOM 224 OG SER A 20 -6.755 -3.092 -11.220 1.00 0.00 O ATOM 0 H SER A 20 -3.131 -5.264 -11.389 1.00 0.00 H new ATOM 0 HA SER A 20 -5.134 -3.966 -9.632 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.190 -3.589 -12.475 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.337 -4.878 -12.172 1.00 0.00 H new ATOM 0 HG SER A 20 -7.310 -2.770 -11.961 1.00 0.00 H new ATOM 230 N SER A 21 -4.267 -6.778 -9.871 1.00 0.00 N ATOM 231 CA SER A 21 -4.505 -8.219 -9.551 1.00 0.00 C ATOM 232 C SER A 21 -4.288 -8.508 -8.057 1.00 0.00 C ATOM 233 O SER A 21 -4.697 -9.540 -7.560 1.00 0.00 O ATOM 234 CB SER A 21 -3.483 -8.980 -10.393 1.00 0.00 C ATOM 235 OG SER A 21 -2.173 -8.659 -9.946 1.00 0.00 O ATOM 0 H SER A 21 -3.297 -6.473 -9.796 1.00 0.00 H new ATOM 0 HA SER A 21 -5.532 -8.513 -9.770 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.655 -10.053 -10.311 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.595 -8.718 -11.445 1.00 0.00 H new ATOM 0 HG SER A 21 -1.515 -9.147 -10.484 1.00 0.00 H new ATOM 241 N CYS A 22 -3.650 -7.614 -7.338 1.00 0.00 N ATOM 242 CA CYS A 22 -3.412 -7.853 -5.878 1.00 0.00 C ATOM 243 C CYS A 22 -4.439 -7.099 -5.013 1.00 0.00 C ATOM 244 O CYS A 22 -4.390 -7.153 -3.798 1.00 0.00 O ATOM 245 CB CYS A 22 -2.005 -7.317 -5.619 1.00 0.00 C ATOM 246 SG CYS A 22 -0.796 -8.352 -6.481 1.00 0.00 S ATOM 0 H CYS A 22 -3.285 -6.732 -7.698 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.512 -8.908 -5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.928 -6.286 -5.964 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.798 -7.312 -4.549 1.00 0.00 H new ATOM 0 HG CYS A 22 0.267 -7.651 -6.743 1.00 0.00 H new ATOM 252 N LEU A 23 -5.347 -6.380 -5.627 1.00 0.00 N ATOM 253 CA LEU A 23 -6.354 -5.601 -4.840 1.00 0.00 C ATOM 254 C LEU A 23 -7.195 -6.533 -3.955 1.00 0.00 C ATOM 255 O LEU A 23 -7.513 -6.200 -2.830 1.00 0.00 O ATOM 256 CB LEU A 23 -7.237 -4.926 -5.897 1.00 0.00 C ATOM 257 CG LEU A 23 -8.322 -4.087 -5.216 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.682 -2.866 -4.551 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.348 -3.629 -6.261 1.00 0.00 C ATOM 0 H LEU A 23 -5.434 -6.299 -6.640 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.882 -4.881 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.627 -4.293 -6.541 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.697 -5.681 -6.535 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.824 -4.688 -4.458 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.454 -2.269 -4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.957 -3.195 -3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.178 -2.263 -5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.120 -3.032 -5.776 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.849 -3.028 -7.022 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.805 -4.501 -6.729 1.00 0.00 H new ATOM 271 N ASP A 24 -7.573 -7.678 -4.458 1.00 0.00 N ATOM 272 CA ASP A 24 -8.418 -8.623 -3.655 1.00 0.00 C ATOM 273 C ASP A 24 -7.780 -8.948 -2.294 1.00 0.00 C ATOM 274 O ASP A 24 -8.476 -9.113 -1.309 1.00 0.00 O ATOM 275 CB ASP A 24 -8.519 -9.891 -4.510 1.00 0.00 C ATOM 276 CG ASP A 24 -9.492 -10.894 -3.868 1.00 0.00 C ATOM 277 OD1 ASP A 24 -9.778 -10.757 -2.688 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.933 -11.786 -4.573 1.00 0.00 O ATOM 0 H ASP A 24 -7.334 -8.005 -5.394 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.392 -8.186 -3.433 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.860 -9.635 -5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.534 -10.346 -4.615 1.00 0.00 H new ATOM 283 N TYR A 25 -6.476 -9.063 -2.228 1.00 0.00 N ATOM 284 CA TYR A 25 -5.824 -9.400 -0.920 1.00 0.00 C ATOM 285 C TYR A 25 -6.105 -8.302 0.113 1.00 0.00 C ATOM 286 O TYR A 25 -6.347 -8.583 1.273 1.00 0.00 O ATOM 287 CB TYR A 25 -4.322 -9.501 -1.211 1.00 0.00 C ATOM 288 CG TYR A 25 -4.057 -10.655 -2.154 1.00 0.00 C ATOM 289 CD1 TYR A 25 -3.823 -11.939 -1.646 1.00 0.00 C ATOM 290 CD2 TYR A 25 -4.038 -10.438 -3.536 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.570 -13.003 -2.520 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.788 -11.502 -4.411 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.553 -12.785 -3.903 1.00 0.00 C ATOM 294 OH TYR A 25 -3.305 -13.834 -4.765 1.00 0.00 O ATOM 0 H TYR A 25 -5.838 -8.940 -3.014 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.209 -10.332 -0.506 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.965 -8.570 -1.652 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.771 -9.646 -0.281 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.838 -12.108 -0.579 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.217 -9.448 -3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.388 -13.992 -2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.776 -11.333 -5.478 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.330 -13.511 -5.690 1.00 0.00 H new ATOM 304 N PHE A 26 -6.072 -7.057 -0.296 1.00 0.00 N ATOM 305 CA PHE A 26 -6.339 -5.940 0.666 1.00 0.00 C ATOM 306 C PHE A 26 -7.815 -5.928 1.084 1.00 0.00 C ATOM 307 O PHE A 26 -8.139 -5.694 2.229 1.00 0.00 O ATOM 308 CB PHE A 26 -5.999 -4.654 -0.093 1.00 0.00 C ATOM 309 CG PHE A 26 -4.506 -4.557 -0.305 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.706 -3.930 0.659 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.923 -5.080 -1.466 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.324 -3.827 0.463 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.540 -4.978 -1.661 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.741 -4.352 -0.697 1.00 0.00 C ATOM 0 H PHE A 26 -5.872 -6.765 -1.253 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.748 -6.047 1.576 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.512 -4.643 -1.054 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.352 -3.788 0.467 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.156 -3.526 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.540 -5.562 -2.210 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.708 -3.343 1.206 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.090 -5.382 -2.555 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.674 -4.274 -0.848 1.00 0.00 H new ATOM 324 N THR A 27 -8.702 -6.175 0.158 1.00 0.00 N ATOM 325 CA THR A 27 -10.159 -6.172 0.497 1.00 0.00 C ATOM 326 C THR A 27 -10.476 -7.298 1.486 1.00 0.00 C ATOM 327 O THR A 27 -11.228 -7.119 2.425 1.00 0.00 O ATOM 328 CB THR A 27 -10.888 -6.392 -0.828 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.459 -7.613 -1.410 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.583 -5.232 -1.776 1.00 0.00 C ATOM 0 H THR A 27 -8.484 -6.379 -0.817 1.00 0.00 H new ATOM 0 HA THR A 27 -10.466 -5.240 0.971 1.00 0.00 H new ATOM 0 HB THR A 27 -11.962 -6.438 -0.649 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.539 -7.803 -1.131 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.103 -5.388 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.919 -4.297 -1.327 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.509 -5.182 -1.956 1.00 0.00 H new ATOM 338 N THR A 28 -9.898 -8.450 1.281 1.00 0.00 N ATOM 339 CA THR A 28 -10.148 -9.600 2.205 1.00 0.00 C ATOM 340 C THR A 28 -9.548 -9.334 3.595 1.00 0.00 C ATOM 341 O THR A 28 -9.853 -10.029 4.546 1.00 0.00 O ATOM 342 CB THR A 28 -9.461 -10.801 1.551 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.931 -10.946 0.219 1.00 0.00 O ATOM 344 CG2 THR A 28 -9.778 -12.068 2.348 1.00 0.00 C ATOM 0 H THR A 28 -9.260 -8.648 0.510 1.00 0.00 H new ATOM 0 HA THR A 28 -11.215 -9.766 2.354 1.00 0.00 H new ATOM 0 HB THR A 28 -8.383 -10.642 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.399 -10.380 -0.379 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.289 -12.923 1.882 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.416 -11.955 3.370 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.856 -12.230 2.361 1.00 0.00 H new ATOM 352 N GLN A 29 -8.677 -8.358 3.719 1.00 0.00 N ATOM 353 CA GLN A 29 -8.038 -8.079 5.044 1.00 0.00 C ATOM 354 C GLN A 29 -8.698 -6.890 5.763 1.00 0.00 C ATOM 355 O GLN A 29 -8.465 -6.672 6.937 1.00 0.00 O ATOM 356 CB GLN A 29 -6.590 -7.736 4.695 1.00 0.00 C ATOM 357 CG GLN A 29 -5.925 -8.918 3.984 1.00 0.00 C ATOM 358 CD GLN A 29 -5.361 -9.891 5.021 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.053 -9.502 6.131 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.204 -11.147 4.703 1.00 0.00 N ATOM 0 H GLN A 29 -8.382 -7.744 2.960 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.134 -8.928 5.720 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.561 -6.854 4.055 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.038 -7.490 5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.650 -9.428 3.349 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.126 -8.561 3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.462 -11.473 3.772 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.823 -11.802 5.386 1.00 0.00 H new ATOM 369 N GLY A 30 -9.504 -6.115 5.077 1.00 0.00 N ATOM 370 CA GLY A 30 -10.158 -4.938 5.736 1.00 0.00 C ATOM 371 C GLY A 30 -9.346 -3.653 5.476 1.00 0.00 C ATOM 372 O GLY A 30 -9.609 -2.621 6.066 1.00 0.00 O ATOM 0 H GLY A 30 -9.737 -6.245 4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.172 -4.818 5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.239 -5.113 6.809 1.00 0.00 H new ATOM 376 N LEU A 31 -8.382 -3.705 4.589 1.00 0.00 N ATOM 377 CA LEU A 31 -7.573 -2.488 4.277 1.00 0.00 C ATOM 378 C LEU A 31 -8.061 -1.865 2.969 1.00 0.00 C ATOM 379 O LEU A 31 -7.961 -2.463 1.913 1.00 0.00 O ATOM 380 CB LEU A 31 -6.133 -2.984 4.139 1.00 0.00 C ATOM 381 CG LEU A 31 -5.635 -3.474 5.501 1.00 0.00 C ATOM 382 CD1 LEU A 31 -5.797 -4.993 5.588 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.158 -3.103 5.676 1.00 0.00 C ATOM 0 H LEU A 31 -8.121 -4.541 4.067 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.658 -1.723 5.048 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.083 -3.791 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.493 -2.181 3.772 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.220 -3.001 6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.442 -5.342 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.849 -5.254 5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.215 -5.467 4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.807 -3.454 6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.569 -3.571 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.046 -2.020 5.619 1.00 0.00 H new ATOM 395 N THR A 32 -8.599 -0.675 3.035 1.00 0.00 N ATOM 396 CA THR A 32 -9.112 -0.011 1.798 1.00 0.00 C ATOM 397 C THR A 32 -8.571 1.417 1.672 1.00 0.00 C ATOM 398 O THR A 32 -9.241 2.287 1.147 1.00 0.00 O ATOM 399 CB THR A 32 -10.633 0.012 1.967 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.955 0.380 3.302 1.00 0.00 O ATOM 401 CG2 THR A 32 -11.206 -1.374 1.666 1.00 0.00 C ATOM 0 H THR A 32 -8.706 -0.133 3.893 1.00 0.00 H new ATOM 0 HA THR A 32 -8.799 -0.540 0.898 1.00 0.00 H new ATOM 0 HB THR A 32 -11.063 0.737 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.929 0.397 3.411 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.289 -1.354 1.787 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.961 -1.655 0.642 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.777 -2.102 2.354 1.00 0.00 H new ATOM 409 N THR A 33 -7.371 1.671 2.136 1.00 0.00 N ATOM 410 CA THR A 33 -6.803 3.050 2.024 1.00 0.00 C ATOM 411 C THR A 33 -5.270 3.009 2.053 1.00 0.00 C ATOM 412 O THR A 33 -4.671 2.169 2.698 1.00 0.00 O ATOM 413 CB THR A 33 -7.347 3.814 3.237 1.00 0.00 C ATOM 414 OG1 THR A 33 -7.419 2.946 4.360 1.00 0.00 O ATOM 415 CG2 THR A 33 -8.741 4.356 2.914 1.00 0.00 C ATOM 0 H THR A 33 -6.763 0.986 2.585 1.00 0.00 H new ATOM 0 HA THR A 33 -7.084 3.528 1.085 1.00 0.00 H new ATOM 0 HB THR A 33 -6.680 4.644 3.470 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.765 3.439 5.133 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.129 4.899 3.776 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.681 5.028 2.058 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.408 3.527 2.678 1.00 0.00 H new ATOM 423 N ILE A 34 -4.639 3.922 1.359 1.00 0.00 N ATOM 424 CA ILE A 34 -3.143 3.962 1.335 1.00 0.00 C ATOM 425 C ILE A 34 -2.603 4.225 2.748 1.00 0.00 C ATOM 426 O ILE A 34 -1.607 3.657 3.155 1.00 0.00 O ATOM 427 CB ILE A 34 -2.781 5.110 0.379 1.00 0.00 C ATOM 428 CG1 ILE A 34 -3.227 4.743 -1.039 1.00 0.00 C ATOM 429 CG2 ILE A 34 -1.266 5.346 0.379 1.00 0.00 C ATOM 430 CD1 ILE A 34 -3.100 5.970 -1.945 1.00 0.00 C ATOM 0 H ILE A 34 -5.097 4.646 0.805 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.707 3.020 1.003 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.284 6.018 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.615 3.927 -1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.258 4.390 -1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.025 6.162 -0.303 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.938 5.605 1.386 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.756 4.439 0.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.417 5.711 -2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.730 6.772 -1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.062 6.302 -1.965 1.00 0.00 H new ATOM 442 N TYR A 35 -3.246 5.095 3.487 1.00 0.00 N ATOM 443 CA TYR A 35 -2.766 5.418 4.873 1.00 0.00 C ATOM 444 C TYR A 35 -2.588 4.144 5.706 1.00 0.00 C ATOM 445 O TYR A 35 -1.823 4.120 6.653 1.00 0.00 O ATOM 446 CB TYR A 35 -3.847 6.311 5.481 1.00 0.00 C ATOM 447 CG TYR A 35 -3.779 7.676 4.842 1.00 0.00 C ATOM 448 CD1 TYR A 35 -2.831 8.605 5.284 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.661 8.013 3.809 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.763 9.871 4.694 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.594 9.280 3.218 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.645 10.209 3.660 1.00 0.00 C ATOM 453 OH TYR A 35 -3.578 11.458 3.076 1.00 0.00 O ATOM 0 H TYR A 35 -4.084 5.598 3.193 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.794 5.911 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.831 5.870 5.322 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.704 6.393 6.559 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.151 8.344 6.082 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.393 7.296 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.031 10.588 5.036 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.275 9.541 2.421 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.259 11.528 2.375 1.00 0.00 H new ATOM 463 N GLN A 36 -3.271 3.086 5.353 1.00 0.00 N ATOM 464 CA GLN A 36 -3.123 1.811 6.114 1.00 0.00 C ATOM 465 C GLN A 36 -1.738 1.211 5.854 1.00 0.00 C ATOM 466 O GLN A 36 -1.135 0.614 6.725 1.00 0.00 O ATOM 467 CB GLN A 36 -4.210 0.884 5.563 1.00 0.00 C ATOM 468 CG GLN A 36 -5.589 1.418 5.956 1.00 0.00 C ATOM 469 CD GLN A 36 -5.896 1.025 7.402 1.00 0.00 C ATOM 470 OE1 GLN A 36 -5.930 1.867 8.278 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.125 -0.227 7.690 1.00 0.00 N ATOM 0 H GLN A 36 -3.925 3.050 4.571 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.221 1.959 7.189 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.130 0.818 4.478 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.075 -0.124 5.954 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.614 2.502 5.850 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.351 1.014 5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.096 -0.933 6.954 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.333 -0.500 8.651 1.00 0.00 H new ATOM 480 N ILE A 37 -1.246 1.349 4.647 1.00 0.00 N ATOM 481 CA ILE A 37 0.090 0.769 4.303 1.00 0.00 C ATOM 482 C ILE A 37 1.208 1.831 4.330 1.00 0.00 C ATOM 483 O ILE A 37 2.349 1.528 4.032 1.00 0.00 O ATOM 484 CB ILE A 37 -0.070 0.186 2.889 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.424 1.298 1.892 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.179 -0.874 2.886 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.334 0.748 0.467 1.00 0.00 C ATOM 0 H ILE A 37 -1.713 1.839 3.884 1.00 0.00 H new ATOM 0 HA ILE A 37 0.385 0.014 5.031 1.00 0.00 H new ATOM 0 HB ILE A 37 0.873 -0.272 2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.430 1.671 2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.257 2.140 2.013 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.288 -1.284 1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.919 -1.675 3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.119 -0.418 3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.585 1.536 -0.244 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.680 0.397 0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.033 -0.081 0.352 1.00 0.00 H new ATOM 499 N GLU A 38 0.906 3.062 4.679 1.00 0.00 N ATOM 500 CA GLU A 38 1.974 4.115 4.716 1.00 0.00 C ATOM 501 C GLU A 38 3.086 3.741 5.703 1.00 0.00 C ATOM 502 O GLU A 38 4.250 3.995 5.456 1.00 0.00 O ATOM 503 CB GLU A 38 1.283 5.412 5.145 1.00 0.00 C ATOM 504 CG GLU A 38 0.554 6.019 3.942 1.00 0.00 C ATOM 505 CD GLU A 38 0.064 7.436 4.278 1.00 0.00 C ATOM 506 OE1 GLU A 38 0.561 8.012 5.234 1.00 0.00 O ATOM 507 OE2 GLU A 38 -0.801 7.921 3.569 1.00 0.00 O ATOM 0 H GLU A 38 -0.027 3.381 4.938 1.00 0.00 H new ATOM 0 HA GLU A 38 2.449 4.222 3.741 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.576 5.212 5.950 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.017 6.117 5.534 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.222 6.052 3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.292 5.390 3.665 1.00 0.00 H new ATOM 514 N HIS A 39 2.741 3.139 6.815 1.00 0.00 N ATOM 515 CA HIS A 39 3.785 2.748 7.813 1.00 0.00 C ATOM 516 C HIS A 39 4.253 1.312 7.559 1.00 0.00 C ATOM 517 O HIS A 39 5.354 0.938 7.918 1.00 0.00 O ATOM 518 CB HIS A 39 3.102 2.858 9.178 1.00 0.00 C ATOM 519 CG HIS A 39 3.080 4.297 9.615 1.00 0.00 C ATOM 520 ND1 HIS A 39 4.219 4.947 10.064 1.00 0.00 N ATOM 521 CD2 HIS A 39 2.069 5.224 9.683 1.00 0.00 C ATOM 522 CE1 HIS A 39 3.870 6.208 10.378 1.00 0.00 C ATOM 523 NE2 HIS A 39 2.570 6.429 10.166 1.00 0.00 N ATOM 0 H HIS A 39 1.783 2.902 7.074 1.00 0.00 H new ATOM 0 HA HIS A 39 4.668 3.384 7.751 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.085 2.469 9.120 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.633 2.252 9.912 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.041 5.045 9.404 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.557 6.951 10.755 1.00 0.00 H new ATOM 0 HE2 HIS A 39 2.055 7.295 10.324 1.00 0.00 H new ATOM 531 N TYR A 40 3.426 0.506 6.940 1.00 0.00 N ATOM 532 CA TYR A 40 3.821 -0.909 6.657 1.00 0.00 C ATOM 533 C TYR A 40 5.073 -0.945 5.776 1.00 0.00 C ATOM 534 O TYR A 40 5.196 -0.193 4.828 1.00 0.00 O ATOM 535 CB TYR A 40 2.634 -1.513 5.899 1.00 0.00 C ATOM 536 CG TYR A 40 1.641 -2.113 6.869 1.00 0.00 C ATOM 537 CD1 TYR A 40 1.163 -1.359 7.949 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.197 -3.427 6.683 1.00 0.00 C ATOM 539 CE1 TYR A 40 0.241 -1.921 8.841 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.274 -3.988 7.575 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.203 -3.236 8.653 1.00 0.00 C ATOM 542 OH TYR A 40 -1.112 -3.789 9.533 1.00 0.00 O ATOM 0 H TYR A 40 2.494 0.767 6.618 1.00 0.00 H new ATOM 0 HA TYR A 40 4.050 -1.457 7.571 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.147 -0.744 5.300 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.987 -2.279 5.209 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.505 -0.345 8.094 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.566 -4.009 5.851 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.128 -1.340 9.674 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.069 -5.002 7.430 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.316 -4.707 9.259 1.00 0.00 H new ATOM 552 N SER A 41 5.988 -1.833 6.068 1.00 0.00 N ATOM 553 CA SER A 41 7.226 -1.950 5.238 1.00 0.00 C ATOM 554 C SER A 41 7.092 -3.153 4.309 1.00 0.00 C ATOM 555 O SER A 41 6.045 -3.757 4.223 1.00 0.00 O ATOM 556 CB SER A 41 8.389 -2.165 6.212 1.00 0.00 C ATOM 557 OG SER A 41 7.913 -2.717 7.436 1.00 0.00 O ATOM 0 H SER A 41 5.931 -2.486 6.850 1.00 0.00 H new ATOM 0 HA SER A 41 7.390 -1.061 4.629 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.127 -2.833 5.767 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.892 -1.217 6.404 1.00 0.00 H new ATOM 0 HG SER A 41 8.666 -2.851 8.049 1.00 0.00 H new ATOM 563 N MET A 42 8.140 -3.501 3.612 1.00 0.00 N ATOM 564 CA MET A 42 8.068 -4.676 2.686 1.00 0.00 C ATOM 565 C MET A 42 7.741 -5.957 3.467 1.00 0.00 C ATOM 566 O MET A 42 6.939 -6.765 3.042 1.00 0.00 O ATOM 567 CB MET A 42 9.456 -4.776 2.049 1.00 0.00 C ATOM 568 CG MET A 42 9.665 -3.601 1.092 1.00 0.00 C ATOM 569 SD MET A 42 8.574 -3.795 -0.339 1.00 0.00 S ATOM 570 CE MET A 42 9.416 -5.220 -1.072 1.00 0.00 C ATOM 0 H MET A 42 9.042 -3.026 3.641 1.00 0.00 H new ATOM 0 HA MET A 42 7.286 -4.555 1.937 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.224 -4.770 2.823 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.554 -5.719 1.511 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.453 -2.661 1.601 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.705 -3.561 0.768 1.00 0.00 H new ATOM 0 HE1 MET A 42 9.134 -5.309 -2.121 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.495 -5.083 -0.997 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.127 -6.126 -0.540 1.00 0.00 H new ATOM 580 N ASP A 43 8.354 -6.139 4.606 1.00 0.00 N ATOM 581 CA ASP A 43 8.086 -7.366 5.428 1.00 0.00 C ATOM 582 C ASP A 43 6.625 -7.394 5.893 1.00 0.00 C ATOM 583 O ASP A 43 5.987 -8.429 5.921 1.00 0.00 O ATOM 584 CB ASP A 43 9.025 -7.249 6.633 1.00 0.00 C ATOM 585 CG ASP A 43 10.472 -7.451 6.179 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.690 -8.281 5.312 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.337 -6.766 6.701 1.00 0.00 O ATOM 0 H ASP A 43 9.032 -5.491 5.008 1.00 0.00 H new ATOM 0 HA ASP A 43 8.255 -8.282 4.861 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.913 -6.270 7.100 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.762 -7.993 7.385 1.00 0.00 H new ATOM 592 N ASP A 44 6.110 -6.259 6.268 1.00 0.00 N ATOM 593 CA ASP A 44 4.696 -6.175 6.757 1.00 0.00 C ATOM 594 C ASP A 44 3.697 -6.506 5.641 1.00 0.00 C ATOM 595 O ASP A 44 2.677 -7.126 5.876 1.00 0.00 O ATOM 596 CB ASP A 44 4.517 -4.725 7.207 1.00 0.00 C ATOM 597 CG ASP A 44 5.333 -4.470 8.479 1.00 0.00 C ATOM 598 OD1 ASP A 44 5.524 -5.406 9.239 1.00 0.00 O ATOM 599 OD2 ASP A 44 5.753 -3.341 8.671 1.00 0.00 O ATOM 0 H ASP A 44 6.611 -5.370 6.259 1.00 0.00 H new ATOM 0 HA ASP A 44 4.511 -6.890 7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.838 -4.047 6.416 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.463 -4.520 7.393 1.00 0.00 H new ATOM 604 N LEU A 45 3.976 -6.079 4.438 1.00 0.00 N ATOM 605 CA LEU A 45 3.040 -6.342 3.301 1.00 0.00 C ATOM 606 C LEU A 45 2.928 -7.847 3.034 1.00 0.00 C ATOM 607 O LEU A 45 1.871 -8.343 2.690 1.00 0.00 O ATOM 608 CB LEU A 45 3.649 -5.614 2.099 1.00 0.00 C ATOM 609 CG LEU A 45 2.666 -5.647 0.925 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.402 -4.852 1.286 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.328 -5.024 -0.310 1.00 0.00 C ATOM 0 H LEU A 45 4.816 -5.556 4.191 1.00 0.00 H new ATOM 0 HA LEU A 45 2.030 -5.990 3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.879 -4.582 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.589 -6.087 1.813 1.00 0.00 H new ATOM 0 HG LEU A 45 2.392 -6.680 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.705 -4.877 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.932 -5.295 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.672 -3.818 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.630 -5.046 -1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.602 -3.992 -0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.223 -5.591 -0.568 1.00 0.00 H new ATOM 623 N ALA A 46 4.009 -8.577 3.183 1.00 0.00 N ATOM 624 CA ALA A 46 3.964 -10.055 2.930 1.00 0.00 C ATOM 625 C ALA A 46 2.878 -10.714 3.793 1.00 0.00 C ATOM 626 O ALA A 46 2.080 -11.490 3.301 1.00 0.00 O ATOM 627 CB ALA A 46 5.348 -10.572 3.326 1.00 0.00 C ATOM 0 H ALA A 46 4.919 -8.215 3.468 1.00 0.00 H new ATOM 0 HA ALA A 46 3.725 -10.284 1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.393 -11.650 3.168 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.107 -10.084 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.532 -10.351 4.377 1.00 0.00 H new ATOM 633 N SER A 47 2.847 -10.426 5.076 1.00 0.00 N ATOM 634 CA SER A 47 1.817 -11.052 5.978 1.00 0.00 C ATOM 635 C SER A 47 0.409 -10.904 5.381 1.00 0.00 C ATOM 636 O SER A 47 -0.479 -11.684 5.665 1.00 0.00 O ATOM 637 CB SER A 47 1.919 -10.287 7.297 1.00 0.00 C ATOM 638 OG SER A 47 1.473 -8.951 7.102 1.00 0.00 O ATOM 0 H SER A 47 3.490 -9.784 5.539 1.00 0.00 H new ATOM 0 HA SER A 47 1.991 -12.120 6.109 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.315 -10.776 8.062 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.949 -10.290 7.654 1.00 0.00 H new ATOM 0 HG SER A 47 2.224 -8.395 6.808 1.00 0.00 H new ATOM 644 N LEU A 48 0.203 -9.904 4.558 1.00 0.00 N ATOM 645 CA LEU A 48 -1.148 -9.686 3.931 1.00 0.00 C ATOM 646 C LEU A 48 -1.432 -10.692 2.794 1.00 0.00 C ATOM 647 O LEU A 48 -2.388 -10.532 2.067 1.00 0.00 O ATOM 648 CB LEU A 48 -1.079 -8.272 3.366 1.00 0.00 C ATOM 649 CG LEU A 48 -2.494 -7.709 3.206 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.937 -7.068 4.525 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.506 -6.654 2.092 1.00 0.00 C ATOM 0 H LEU A 48 0.914 -9.224 4.290 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.948 -9.825 4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.496 -7.633 4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.569 -8.280 2.402 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.179 -8.516 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.944 -6.666 4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.931 -7.819 5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.251 -6.262 4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.514 -6.255 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.822 -5.845 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.191 -7.111 1.154 1.00 0.00 H new ATOM 663 N LYS A 49 -0.602 -11.714 2.649 1.00 0.00 N ATOM 664 CA LYS A 49 -0.750 -12.789 1.592 1.00 0.00 C ATOM 665 C LYS A 49 -0.230 -12.325 0.228 1.00 0.00 C ATOM 666 O LYS A 49 -0.241 -13.084 -0.724 1.00 0.00 O ATOM 667 CB LYS A 49 -2.238 -13.173 1.494 1.00 0.00 C ATOM 668 CG LYS A 49 -2.749 -13.581 2.875 1.00 0.00 C ATOM 669 CD LYS A 49 -4.228 -13.964 2.787 1.00 0.00 C ATOM 670 CE LYS A 49 -4.732 -14.371 4.175 1.00 0.00 C ATOM 671 NZ LYS A 49 -6.211 -14.170 4.136 1.00 0.00 N ATOM 0 H LYS A 49 0.210 -11.852 3.250 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.151 -13.652 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.818 -12.332 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.367 -13.994 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.168 -14.422 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.618 -12.759 3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.811 -13.124 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.361 -14.787 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.483 -15.409 4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.273 -13.761 4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.468 -13.362 4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.510 -13.981 3.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.687 -15.026 4.484 1.00 0.00 H new ATOM 685 N ILE A 50 0.259 -11.113 0.120 1.00 0.00 N ATOM 686 CA ILE A 50 0.814 -10.651 -1.188 1.00 0.00 C ATOM 687 C ILE A 50 2.226 -11.234 -1.377 1.00 0.00 C ATOM 688 O ILE A 50 3.064 -11.095 -0.506 1.00 0.00 O ATOM 689 CB ILE A 50 0.846 -9.123 -1.090 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.587 -8.605 -0.932 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.460 -8.532 -2.362 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.560 -7.171 -0.401 1.00 0.00 C ATOM 0 H ILE A 50 0.297 -10.429 0.876 1.00 0.00 H new ATOM 0 HA ILE A 50 0.221 -10.975 -2.043 1.00 0.00 H new ATOM 0 HB ILE A 50 1.448 -8.826 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.104 -8.638 -1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.143 -9.246 -0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.480 -7.445 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.477 -8.906 -2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.861 -8.824 -3.225 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.581 -6.805 -0.290 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.060 -7.151 0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.020 -6.534 -1.102 1.00 0.00 H new ATOM 704 N PRO A 51 2.452 -11.862 -2.510 1.00 0.00 N ATOM 705 CA PRO A 51 3.813 -12.438 -2.749 1.00 0.00 C ATOM 706 C PRO A 51 4.861 -11.317 -2.785 1.00 0.00 C ATOM 707 O PRO A 51 4.521 -10.151 -2.852 1.00 0.00 O ATOM 708 CB PRO A 51 3.692 -13.125 -4.106 1.00 0.00 C ATOM 709 CG PRO A 51 2.571 -12.416 -4.778 1.00 0.00 C ATOM 710 CD PRO A 51 1.600 -12.050 -3.695 1.00 0.00 C ATOM 0 HA PRO A 51 4.130 -13.128 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.616 -13.041 -4.678 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.481 -14.189 -3.996 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.928 -11.527 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.099 -13.054 -5.525 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.050 -11.142 -3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.862 -12.836 -3.537 1.00 0.00 H new ATOM 718 N GLU A 52 6.128 -11.653 -2.724 1.00 0.00 N ATOM 719 CA GLU A 52 7.195 -10.599 -2.735 1.00 0.00 C ATOM 720 C GLU A 52 7.301 -9.920 -4.105 1.00 0.00 C ATOM 721 O GLU A 52 7.740 -8.790 -4.210 1.00 0.00 O ATOM 722 CB GLU A 52 8.495 -11.341 -2.416 1.00 0.00 C ATOM 723 CG GLU A 52 8.468 -11.816 -0.959 1.00 0.00 C ATOM 724 CD GLU A 52 9.767 -12.563 -0.618 1.00 0.00 C ATOM 725 OE1 GLU A 52 10.533 -12.849 -1.527 1.00 0.00 O ATOM 726 OE2 GLU A 52 9.971 -12.840 0.552 1.00 0.00 O ATOM 0 H GLU A 52 6.470 -12.612 -2.667 1.00 0.00 H new ATOM 0 HA GLU A 52 6.975 -9.810 -2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.614 -12.193 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.350 -10.685 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.346 -10.962 -0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.611 -12.470 -0.798 1.00 0.00 H new ATOM 733 N GLN A 53 6.919 -10.601 -5.155 1.00 0.00 N ATOM 734 CA GLN A 53 7.016 -10.001 -6.524 1.00 0.00 C ATOM 735 C GLN A 53 6.171 -8.726 -6.608 1.00 0.00 C ATOM 736 O GLN A 53 6.550 -7.754 -7.245 1.00 0.00 O ATOM 737 CB GLN A 53 6.476 -11.080 -7.473 1.00 0.00 C ATOM 738 CG GLN A 53 6.477 -10.554 -8.915 1.00 0.00 C ATOM 739 CD GLN A 53 7.089 -11.599 -9.852 1.00 0.00 C ATOM 740 OE1 GLN A 53 6.381 -12.282 -10.566 1.00 0.00 O ATOM 741 NE2 GLN A 53 8.385 -11.754 -9.880 1.00 0.00 N ATOM 0 H GLN A 53 6.543 -11.549 -5.125 1.00 0.00 H new ATOM 0 HA GLN A 53 8.037 -9.715 -6.778 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.090 -11.978 -7.404 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.465 -11.362 -7.180 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.458 -10.325 -9.228 1.00 0.00 H new ATOM 0 HG3 GLN A 53 7.045 -9.625 -8.972 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.980 -11.181 -9.281 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.802 -12.448 -10.501 1.00 0.00 H new ATOM 750 N PHE A 54 5.055 -8.709 -5.940 1.00 0.00 N ATOM 751 CA PHE A 54 4.199 -7.491 -5.948 1.00 0.00 C ATOM 752 C PHE A 54 4.499 -6.618 -4.719 1.00 0.00 C ATOM 753 O PHE A 54 3.997 -5.520 -4.607 1.00 0.00 O ATOM 754 CB PHE A 54 2.760 -8.008 -5.913 1.00 0.00 C ATOM 755 CG PHE A 54 2.368 -8.514 -7.284 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.782 -7.640 -8.209 1.00 0.00 C ATOM 757 CD2 PHE A 54 2.586 -9.852 -7.630 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.413 -8.106 -9.477 1.00 0.00 C ATOM 759 CE2 PHE A 54 2.217 -10.318 -8.899 1.00 0.00 C ATOM 760 CZ PHE A 54 1.630 -9.446 -9.821 1.00 0.00 C ATOM 0 H PHE A 54 4.696 -9.487 -5.387 1.00 0.00 H new ATOM 0 HA PHE A 54 4.380 -6.868 -6.824 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.669 -8.809 -5.179 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.084 -7.211 -5.602 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.615 -6.606 -7.944 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.039 -10.526 -6.918 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.961 -7.432 -10.190 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.386 -11.351 -9.165 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.344 -9.806 -10.798 1.00 0.00 H new ATOM 770 N ARG A 55 5.326 -7.084 -3.803 1.00 0.00 N ATOM 771 CA ARG A 55 5.662 -6.247 -2.610 1.00 0.00 C ATOM 772 C ARG A 55 6.550 -5.072 -3.018 1.00 0.00 C ATOM 773 O ARG A 55 6.397 -3.972 -2.528 1.00 0.00 O ATOM 774 CB ARG A 55 6.422 -7.165 -1.649 1.00 0.00 C ATOM 775 CG ARG A 55 5.440 -7.813 -0.657 1.00 0.00 C ATOM 776 CD ARG A 55 6.184 -8.673 0.393 1.00 0.00 C ATOM 777 NE ARG A 55 7.401 -7.904 0.798 1.00 0.00 N ATOM 778 CZ ARG A 55 8.552 -8.511 0.914 1.00 0.00 C ATOM 779 NH1 ARG A 55 9.282 -8.736 -0.146 1.00 0.00 N ATOM 780 NH2 ARG A 55 8.974 -8.893 2.088 1.00 0.00 N ATOM 0 H ARG A 55 5.776 -7.999 -3.834 1.00 0.00 H new ATOM 0 HA ARG A 55 4.764 -5.836 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 55 6.948 -7.937 -2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.176 -6.594 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.865 -7.037 -0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.728 -8.434 -1.201 1.00 0.00 H new ATOM 0 HD2 ARG A 55 5.546 -8.869 1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.460 -9.641 -0.025 1.00 0.00 H new ATOM 0 HE ARG A 55 7.332 -6.903 0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.953 -8.438 -1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.181 -9.210 -0.055 1.00 0.00 H new ATOM 0 HH21 ARG A 55 8.405 -8.718 2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.873 -9.367 2.178 1.00 0.00 H new ATOM 794 N HIS A 56 7.485 -5.303 -3.904 1.00 0.00 N ATOM 795 CA HIS A 56 8.397 -4.203 -4.342 1.00 0.00 C ATOM 796 C HIS A 56 7.682 -3.251 -5.305 1.00 0.00 C ATOM 797 O HIS A 56 7.869 -2.052 -5.252 1.00 0.00 O ATOM 798 CB HIS A 56 9.563 -4.895 -5.046 1.00 0.00 C ATOM 799 CG HIS A 56 10.630 -3.881 -5.358 1.00 0.00 C ATOM 800 ND1 HIS A 56 11.397 -3.289 -4.367 1.00 0.00 N ATOM 801 CD2 HIS A 56 11.065 -3.339 -6.542 1.00 0.00 C ATOM 802 CE1 HIS A 56 12.246 -2.434 -4.967 1.00 0.00 C ATOM 803 NE2 HIS A 56 12.086 -2.426 -6.292 1.00 0.00 N ATOM 0 H HIS A 56 7.657 -6.207 -4.344 1.00 0.00 H new ATOM 0 HA HIS A 56 8.730 -3.601 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 56 9.969 -5.683 -4.412 1.00 0.00 H new ATOM 0 HB3 HIS A 56 9.218 -5.370 -5.964 1.00 0.00 H new ATOM 0 HD2 HIS A 56 10.675 -3.584 -7.519 1.00 0.00 H new ATOM 0 HE1 HIS A 56 12.969 -1.828 -4.440 1.00 0.00 H new ATOM 0 HE2 HIS A 56 12.601 -1.870 -6.975 1.00 0.00 H new ATOM 811 N ALA A 57 6.883 -3.779 -6.201 1.00 0.00 N ATOM 812 CA ALA A 57 6.174 -2.896 -7.186 1.00 0.00 C ATOM 813 C ALA A 57 5.132 -2.000 -6.497 1.00 0.00 C ATOM 814 O ALA A 57 5.048 -0.816 -6.763 1.00 0.00 O ATOM 815 CB ALA A 57 5.484 -3.858 -8.154 1.00 0.00 C ATOM 0 H ALA A 57 6.691 -4.776 -6.294 1.00 0.00 H new ATOM 0 HA ALA A 57 6.870 -2.223 -7.686 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.941 -3.288 -8.908 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.232 -4.484 -8.641 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.786 -4.489 -7.604 1.00 0.00 H new ATOM 821 N ILE A 58 4.334 -2.562 -5.628 1.00 0.00 N ATOM 822 CA ILE A 58 3.277 -1.758 -4.929 1.00 0.00 C ATOM 823 C ILE A 58 3.890 -0.849 -3.852 1.00 0.00 C ATOM 824 O ILE A 58 3.552 0.315 -3.741 1.00 0.00 O ATOM 825 CB ILE A 58 2.346 -2.799 -4.292 1.00 0.00 C ATOM 826 CG1 ILE A 58 1.745 -3.687 -5.387 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.214 -2.098 -3.538 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.021 -4.872 -4.745 1.00 0.00 C ATOM 0 H ILE A 58 4.366 -3.548 -5.368 1.00 0.00 H new ATOM 0 HA ILE A 58 2.750 -1.098 -5.618 1.00 0.00 H new ATOM 0 HB ILE A 58 2.921 -3.409 -3.595 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.050 -3.110 -5.997 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.531 -4.045 -6.052 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.559 -2.845 -3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 58 1.634 -1.467 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.641 -1.482 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.594 -5.503 -5.524 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.728 -5.454 -4.154 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.224 -4.505 -4.098 1.00 0.00 H new ATOM 840 N TRP A 59 4.771 -1.383 -3.052 1.00 0.00 N ATOM 841 CA TRP A 59 5.405 -0.577 -1.959 1.00 0.00 C ATOM 842 C TRP A 59 6.165 0.631 -2.526 1.00 0.00 C ATOM 843 O TRP A 59 6.149 1.705 -1.958 1.00 0.00 O ATOM 844 CB TRP A 59 6.366 -1.548 -1.260 1.00 0.00 C ATOM 845 CG TRP A 59 7.028 -0.870 -0.102 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.405 -0.506 1.042 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.424 -0.479 0.050 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.326 0.088 1.885 1.00 0.00 N ATOM 849 CE2 TRP A 59 8.585 0.127 1.318 1.00 0.00 C ATOM 850 CE3 TRP A 59 9.552 -0.590 -0.782 1.00 0.00 C ATOM 851 CZ2 TRP A 59 9.823 0.609 1.746 1.00 0.00 C ATOM 852 CZ3 TRP A 59 10.800 -0.107 -0.353 1.00 0.00 C ATOM 853 CH2 TRP A 59 10.935 0.491 0.908 1.00 0.00 C ATOM 0 H TRP A 59 5.085 -2.352 -3.106 1.00 0.00 H new ATOM 0 HA TRP A 59 4.662 -0.168 -1.274 1.00 0.00 H new ATOM 0 HB2 TRP A 59 5.821 -2.426 -0.914 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.119 -1.898 -1.966 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.358 -0.655 1.261 1.00 0.00 H new ATOM 0 HE1 TRP A 59 7.103 0.452 2.811 1.00 0.00 H new ATOM 0 HE3 TRP A 59 9.459 -1.049 -1.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 9.921 1.070 2.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 11.661 -0.197 -0.999 1.00 0.00 H new ATOM 0 HH2 TRP A 59 11.897 0.860 1.231 1.00 0.00 H new ATOM 864 N LYS A 60 6.851 0.452 -3.626 1.00 0.00 N ATOM 865 CA LYS A 60 7.641 1.580 -4.220 1.00 0.00 C ATOM 866 C LYS A 60 6.740 2.767 -4.580 1.00 0.00 C ATOM 867 O LYS A 60 7.108 3.909 -4.381 1.00 0.00 O ATOM 868 CB LYS A 60 8.291 1.003 -5.479 1.00 0.00 C ATOM 869 CG LYS A 60 9.274 2.025 -6.052 1.00 0.00 C ATOM 870 CD LYS A 60 9.930 1.458 -7.313 1.00 0.00 C ATOM 871 CE LYS A 60 10.950 2.462 -7.854 1.00 0.00 C ATOM 872 NZ LYS A 60 11.488 1.836 -9.094 1.00 0.00 N ATOM 0 H LYS A 60 6.900 -0.427 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 60 8.378 1.960 -3.513 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.811 0.075 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.528 0.761 -6.218 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.753 2.953 -6.287 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.036 2.266 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.421 0.512 -7.086 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.172 1.251 -8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.482 3.423 -8.068 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.743 2.648 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.195 2.467 -9.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.933 0.926 -8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.712 1.677 -9.768 1.00 0.00 H new ATOM 886 N GLY A 61 5.567 2.512 -5.108 1.00 0.00 N ATOM 887 CA GLY A 61 4.646 3.633 -5.482 1.00 0.00 C ATOM 888 C GLY A 61 4.342 4.496 -4.252 1.00 0.00 C ATOM 889 O GLY A 61 4.047 5.671 -4.367 1.00 0.00 O ATOM 0 H GLY A 61 5.207 1.576 -5.296 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.102 4.244 -6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.719 3.232 -5.893 1.00 0.00 H new ATOM 893 N ILE A 62 4.413 3.920 -3.081 1.00 0.00 N ATOM 894 CA ILE A 62 4.129 4.696 -1.834 1.00 0.00 C ATOM 895 C ILE A 62 5.210 5.762 -1.611 1.00 0.00 C ATOM 896 O ILE A 62 4.927 6.843 -1.128 1.00 0.00 O ATOM 897 CB ILE A 62 4.132 3.665 -0.698 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.047 2.614 -0.962 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.842 4.361 0.634 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.207 1.455 0.024 1.00 0.00 C ATOM 0 H ILE A 62 4.657 2.941 -2.932 1.00 0.00 H new ATOM 0 HA ILE A 62 3.177 5.223 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 62 5.110 3.185 -0.652 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.059 3.062 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.123 2.247 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.845 3.625 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.608 5.112 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.866 4.843 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.436 0.708 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.190 1.002 -0.104 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.110 1.828 1.043 1.00 0.00 H new ATOM 912 N LEU A 63 6.446 5.465 -1.946 1.00 0.00 N ATOM 913 CA LEU A 63 7.540 6.471 -1.735 1.00 0.00 C ATOM 914 C LEU A 63 7.242 7.744 -2.533 1.00 0.00 C ATOM 915 O LEU A 63 7.284 8.839 -2.007 1.00 0.00 O ATOM 916 CB LEU A 63 8.803 5.801 -2.279 1.00 0.00 C ATOM 917 CG LEU A 63 9.216 4.649 -1.363 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.322 3.833 -2.036 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.737 5.212 -0.038 1.00 0.00 C ATOM 0 H LEU A 63 6.743 4.578 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 63 7.641 6.756 -0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.622 5.429 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.611 6.530 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 63 8.354 4.009 -1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.617 3.011 -1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.955 3.432 -2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.183 4.474 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 63 10.032 4.391 0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.599 5.852 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.952 5.795 0.443 1.00 0.00 H new ATOM 931 N ASP A 64 6.959 7.604 -3.804 1.00 0.00 N ATOM 932 CA ASP A 64 6.676 8.805 -4.655 1.00 0.00 C ATOM 933 C ASP A 64 5.499 9.597 -4.084 1.00 0.00 C ATOM 934 O ASP A 64 5.496 10.814 -4.103 1.00 0.00 O ATOM 935 CB ASP A 64 6.316 8.243 -6.034 1.00 0.00 C ATOM 936 CG ASP A 64 7.561 7.643 -6.701 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.660 8.020 -6.323 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.392 6.815 -7.581 1.00 0.00 O ATOM 0 H ASP A 64 6.911 6.709 -4.291 1.00 0.00 H new ATOM 0 HA ASP A 64 7.528 9.484 -4.698 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.544 7.480 -5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.903 9.033 -6.661 1.00 0.00 H new ATOM 943 N HIS A 65 4.504 8.919 -3.575 1.00 0.00 N ATOM 944 CA HIS A 65 3.323 9.632 -3.000 1.00 0.00 C ATOM 945 C HIS A 65 3.769 10.535 -1.843 1.00 0.00 C ATOM 946 O HIS A 65 3.285 11.636 -1.691 1.00 0.00 O ATOM 947 CB HIS A 65 2.387 8.530 -2.493 1.00 0.00 C ATOM 948 CG HIS A 65 1.119 9.149 -1.971 1.00 0.00 C ATOM 949 ND1 HIS A 65 0.285 9.909 -2.776 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.529 9.130 -0.732 1.00 0.00 C ATOM 951 CE1 HIS A 65 -0.753 10.311 -2.020 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.654 9.864 -0.765 1.00 0.00 N ATOM 0 H HIS A 65 4.457 7.901 -3.532 1.00 0.00 H new ATOM 0 HA HIS A 65 2.830 10.269 -3.734 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.159 7.833 -3.299 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.876 7.957 -1.705 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.922 8.623 0.137 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.567 10.921 -2.384 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.305 10.026 0.004 1.00 0.00 H new ATOM 960 N ARG A 66 4.683 10.071 -1.026 1.00 0.00 N ATOM 961 CA ARG A 66 5.161 10.901 0.128 1.00 0.00 C ATOM 962 C ARG A 66 5.780 12.215 -0.341 1.00 0.00 C ATOM 963 O ARG A 66 5.567 13.256 0.253 1.00 0.00 O ATOM 964 CB ARG A 66 6.235 10.064 0.819 1.00 0.00 C ATOM 965 CG ARG A 66 5.574 8.934 1.588 1.00 0.00 C ATOM 966 CD ARG A 66 6.635 8.171 2.387 1.00 0.00 C ATOM 967 NE ARG A 66 5.892 7.083 3.089 1.00 0.00 N ATOM 968 CZ ARG A 66 6.546 6.137 3.709 1.00 0.00 C ATOM 969 NH1 ARG A 66 7.640 6.415 4.366 1.00 0.00 N ATOM 970 NH2 ARG A 66 6.104 4.909 3.673 1.00 0.00 N ATOM 0 H ARG A 66 5.120 9.153 -1.107 1.00 0.00 H new ATOM 0 HA ARG A 66 4.329 11.154 0.785 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.928 9.660 0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.818 10.688 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.814 9.333 2.260 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.067 8.259 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.403 7.763 1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.138 8.826 3.098 1.00 0.00 H new ATOM 0 HE ARG A 66 4.872 7.078 3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.987 7.374 4.396 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.147 5.673 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.249 4.689 3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.613 4.169 4.156 1.00 0.00 H new ATOM 984 N GLN A 67 6.568 12.168 -1.380 1.00 0.00 N ATOM 985 CA GLN A 67 7.232 13.410 -1.868 1.00 0.00 C ATOM 986 C GLN A 67 6.207 14.438 -2.342 1.00 0.00 C ATOM 987 O GLN A 67 6.387 15.627 -2.156 1.00 0.00 O ATOM 988 CB GLN A 67 8.146 12.972 -3.014 1.00 0.00 C ATOM 989 CG GLN A 67 9.316 12.164 -2.449 1.00 0.00 C ATOM 990 CD GLN A 67 10.226 11.711 -3.591 1.00 0.00 C ATOM 991 OE1 GLN A 67 9.757 11.365 -4.657 1.00 0.00 O ATOM 992 NE2 GLN A 67 11.520 11.697 -3.413 1.00 0.00 N ATOM 0 H GLN A 67 6.781 11.324 -1.912 1.00 0.00 H new ATOM 0 HA GLN A 67 7.797 13.895 -1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.587 12.371 -3.731 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.518 13.844 -3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.880 12.769 -1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.943 11.298 -1.903 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.915 11.987 -2.518 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.135 11.396 -4.169 1.00 0.00 H new ATOM 1001 N LEU A 68 5.138 13.998 -2.948 1.00 0.00 N ATOM 1002 CA LEU A 68 4.104 14.953 -3.431 1.00 0.00 C ATOM 1003 C LEU A 68 3.343 15.560 -2.251 1.00 0.00 C ATOM 1004 O LEU A 68 3.029 16.737 -2.244 1.00 0.00 O ATOM 1005 CB LEU A 68 3.173 14.107 -4.310 1.00 0.00 C ATOM 1006 CG LEU A 68 3.208 14.642 -5.736 1.00 0.00 C ATOM 1007 CD1 LEU A 68 3.084 13.484 -6.728 1.00 0.00 C ATOM 1008 CD2 LEU A 68 2.051 15.622 -5.942 1.00 0.00 C ATOM 0 H LEU A 68 4.937 13.015 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 68 4.534 15.790 -3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.486 13.063 -4.293 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.155 14.141 -3.921 1.00 0.00 H new ATOM 0 HG LEU A 68 4.154 15.156 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 68 3.110 13.873 -7.746 1.00 0.00 H new ATOM 0 HD12 LEU A 68 3.913 12.791 -6.583 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.141 12.962 -6.562 1.00 0.00 H new ATOM 0 HD21 LEU A 68 2.076 16.005 -6.962 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.105 15.109 -5.770 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.147 16.451 -5.241 1.00 0.00 H new