USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.0739 X(o=-0.094,f=-0.4) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.0204 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0.00583 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -54:sc= 0.6 USER MOD Single : A 21 SER OG : rot 180:sc= 0.118 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 173:sc= 0 (180deg=-0.0726) USER MOD Single : A 32 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.18) USER MOD Single : A 39 MET CE :methyl -145:sc= -0.662 (180deg=-2.55) USER MOD Single : A 43 ASN : amide:sc= 0.251 K(o=0.25,f=-6!) USER MOD Single : A 46 THR OG1 : rot 151:sc= 0.00141 USER MOD Single : A 49 GLN : amide:sc= -0.0441 X(o=-0.044,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -8.100 -5.843 -7.394 1.00 0.00 N ATOM 33 CA ARG A 3 -8.758 -5.863 -6.091 1.00 0.00 C ATOM 34 C ARG A 3 -8.027 -4.865 -5.199 1.00 0.00 C ATOM 35 O ARG A 3 -7.468 -3.897 -5.721 1.00 0.00 O ATOM 36 CB ARG A 3 -8.964 -7.315 -5.602 1.00 0.00 C ATOM 37 CG ARG A 3 -7.930 -8.007 -4.711 1.00 0.00 C ATOM 38 CD ARG A 3 -6.523 -8.085 -5.300 1.00 0.00 C ATOM 39 NE ARG A 3 -5.582 -7.232 -4.575 1.00 0.00 N ATOM 40 CZ ARG A 3 -4.278 -7.154 -4.866 1.00 0.00 C ATOM 41 NH1 ARG A 3 -3.734 -7.882 -5.831 1.00 0.00 N ATOM 42 NH2 ARG A 3 -3.522 -6.305 -4.199 1.00 0.00 N ATOM 0 HA ARG A 3 -9.790 -5.512 -6.102 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.913 -7.338 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.085 -7.935 -6.490 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.881 -7.479 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.275 -9.019 -4.497 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.174 -9.117 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.551 -7.787 -6.348 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.939 -6.666 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.313 -8.523 -6.374 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.737 -7.801 -6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.932 -5.719 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.526 -6.234 -4.410 1.00 0.00 H new ATOM 56 N ARG A 4 -8.159 -4.911 -3.883 1.00 0.00 N ATOM 57 CA ARG A 4 -7.396 -4.053 -2.973 1.00 0.00 C ATOM 58 C ARG A 4 -6.508 -4.912 -2.070 1.00 0.00 C ATOM 59 O ARG A 4 -6.525 -6.134 -2.171 1.00 0.00 O ATOM 60 CB ARG A 4 -8.398 -3.150 -2.243 1.00 0.00 C ATOM 61 CG ARG A 4 -9.281 -2.394 -3.245 1.00 0.00 C ATOM 62 CD ARG A 4 -9.949 -1.146 -2.685 1.00 0.00 C ATOM 63 NE ARG A 4 -11.171 -1.407 -1.906 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.118 -0.497 -1.618 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.015 0.763 -2.033 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.177 -0.848 -0.896 1.00 0.00 N ATOM 0 H ARG A 4 -8.800 -5.546 -3.408 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.699 -3.398 -3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.023 -3.752 -1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.862 -2.439 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.672 -2.110 -4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.053 -3.070 -3.611 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.235 -0.620 -2.052 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.195 -0.479 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.310 -2.355 -1.557 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.206 1.055 -2.581 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.745 1.437 -1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.271 -1.807 -0.561 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.896 -0.159 -0.677 1.00 0.00 H new ATOM 80 N VAL A 5 -5.645 -4.316 -1.261 1.00 0.00 N ATOM 81 CA VAL A 5 -4.870 -5.009 -0.228 1.00 0.00 C ATOM 82 C VAL A 5 -5.073 -4.341 1.134 1.00 0.00 C ATOM 83 O VAL A 5 -5.491 -3.181 1.215 1.00 0.00 O ATOM 84 CB VAL A 5 -3.373 -5.162 -0.592 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.073 -6.529 -1.221 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.841 -4.022 -1.479 1.00 0.00 C ATOM 0 H VAL A 5 -5.456 -3.315 -1.301 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.254 -6.027 -0.165 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.836 -5.097 0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.012 -6.594 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.335 -7.319 -0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.659 -6.647 -2.133 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.786 -4.192 -1.696 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.404 -3.994 -2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.956 -3.072 -0.958 1.00 0.00 H new ATOM 96 N ARG A 6 -4.777 -5.075 2.211 1.00 0.00 N ATOM 97 CA ARG A 6 -5.079 -4.720 3.597 1.00 0.00 C ATOM 98 C ARG A 6 -3.783 -4.701 4.397 1.00 0.00 C ATOM 99 O ARG A 6 -3.130 -5.735 4.481 1.00 0.00 O ATOM 100 CB ARG A 6 -6.081 -5.759 4.160 1.00 0.00 C ATOM 101 CG ARG A 6 -7.404 -5.128 4.579 1.00 0.00 C ATOM 102 CD ARG A 6 -7.236 -4.359 5.882 1.00 0.00 C ATOM 103 NE ARG A 6 -8.435 -3.577 6.193 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.750 -3.152 7.418 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.115 -3.626 8.491 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.715 -2.254 7.569 1.00 0.00 N ATOM 0 H ARG A 6 -4.299 -5.973 2.135 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.530 -3.730 3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.269 -6.523 3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.634 -6.262 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.758 -4.457 3.796 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.161 -5.903 4.701 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.032 -5.056 6.695 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.375 -3.695 5.807 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.067 -3.343 5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.378 -4.323 8.381 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.366 -3.292 9.421 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.209 -1.894 6.752 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.963 -1.923 8.502 1.00 0.00 H new ATOM 120 N ALA A 7 -3.397 -3.555 4.966 1.00 0.00 N ATOM 121 CA ALA A 7 -2.203 -3.430 5.791 1.00 0.00 C ATOM 122 C ALA A 7 -2.409 -4.184 7.098 1.00 0.00 C ATOM 123 O ALA A 7 -3.369 -3.898 7.820 1.00 0.00 O ATOM 124 CB ALA A 7 -1.924 -1.952 6.093 1.00 0.00 C ATOM 0 H ALA A 7 -3.914 -2.682 4.862 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.353 -3.851 5.254 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.029 -1.869 6.710 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.771 -1.412 5.158 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.773 -1.523 6.625 1.00 0.00 H new ATOM 130 N ILE A 8 -1.484 -5.077 7.441 1.00 0.00 N ATOM 131 CA ILE A 8 -1.466 -5.759 8.731 1.00 0.00 C ATOM 132 C ILE A 8 -0.342 -5.232 9.639 1.00 0.00 C ATOM 133 O ILE A 8 -0.255 -5.666 10.785 1.00 0.00 O ATOM 134 CB ILE A 8 -1.469 -7.294 8.544 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.195 -7.823 7.838 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.804 -7.736 7.896 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.395 -8.304 6.399 1.00 0.00 C ATOM 0 H ILE A 8 -0.719 -5.350 6.825 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.387 -5.524 9.264 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.419 -7.770 9.523 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.555 -7.032 7.838 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.210 -8.647 8.426 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.804 -8.818 7.765 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.634 -7.448 8.541 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.915 -7.253 6.925 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.556 -8.653 5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.117 -9.121 6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.767 -7.481 5.789 1.00 0.00 H new ATOM 149 N LEU A 9 0.466 -4.262 9.191 1.00 0.00 N ATOM 150 CA LEU A 9 1.524 -3.597 9.966 1.00 0.00 C ATOM 151 C LEU A 9 1.731 -2.177 9.415 1.00 0.00 C ATOM 152 O LEU A 9 1.298 -1.898 8.298 1.00 0.00 O ATOM 153 CB LEU A 9 2.828 -4.413 9.850 1.00 0.00 C ATOM 154 CG LEU A 9 3.021 -5.475 10.959 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.362 -6.841 10.359 1.00 0.00 C ATOM 156 CD2 LEU A 9 4.116 -5.075 11.958 1.00 0.00 C ATOM 0 H LEU A 9 0.398 -3.904 8.238 1.00 0.00 H new ATOM 0 HA LEU A 9 1.239 -3.534 11.016 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.845 -4.911 8.881 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.674 -3.727 9.871 1.00 0.00 H new ATOM 0 HG LEU A 9 2.073 -5.538 11.494 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.492 -7.568 11.160 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.552 -7.163 9.705 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.285 -6.766 9.784 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.216 -5.850 12.718 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.063 -4.958 11.432 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.847 -4.132 12.435 1.00 0.00 H new ATOM 168 N PRO A 10 2.359 -1.270 10.186 1.00 0.00 N ATOM 169 CA PRO A 10 2.676 0.088 9.762 1.00 0.00 C ATOM 170 C PRO A 10 4.034 0.144 9.038 1.00 0.00 C ATOM 171 O PRO A 10 4.899 -0.715 9.243 1.00 0.00 O ATOM 172 CB PRO A 10 2.718 0.868 11.080 1.00 0.00 C ATOM 173 CG PRO A 10 3.347 -0.138 12.044 1.00 0.00 C ATOM 174 CD PRO A 10 2.794 -1.474 11.562 1.00 0.00 C ATOM 0 HA PRO A 10 1.954 0.491 9.051 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.315 1.776 10.995 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.722 1.171 11.403 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.436 -0.113 11.999 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.066 0.065 13.078 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.556 -2.252 11.617 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.962 -1.798 12.188 1.00 0.00 H new ATOM 182 N TYR A 11 4.277 1.200 8.257 1.00 0.00 N ATOM 183 CA TYR A 11 5.508 1.405 7.497 1.00 0.00 C ATOM 184 C TYR A 11 5.772 2.898 7.305 1.00 0.00 C ATOM 185 O TYR A 11 4.884 3.726 7.505 1.00 0.00 O ATOM 186 CB TYR A 11 5.388 0.706 6.145 1.00 0.00 C ATOM 187 CG TYR A 11 6.708 0.494 5.434 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.647 -0.421 5.946 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.016 1.234 4.279 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.870 -0.628 5.284 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.252 1.060 3.637 1.00 0.00 C ATOM 192 CZ TYR A 11 9.175 0.108 4.119 1.00 0.00 C ATOM 193 OH TYR A 11 10.380 -0.063 3.510 1.00 0.00 O ATOM 0 H TYR A 11 3.603 1.955 8.134 1.00 0.00 H new ATOM 0 HA TYR A 11 6.347 0.980 8.048 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.908 -0.262 6.291 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.733 1.294 5.502 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.427 -0.967 6.852 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.299 1.939 3.884 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.576 -1.350 5.667 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.497 1.657 2.771 1.00 0.00 H new ATOM 0 HH TYR A 11 10.433 0.516 2.721 1.00 0.00 H new ATOM 203 N THR A 12 6.980 3.257 6.886 1.00 0.00 N ATOM 204 CA THR A 12 7.450 4.630 6.803 1.00 0.00 C ATOM 205 C THR A 12 7.932 4.817 5.365 1.00 0.00 C ATOM 206 O THR A 12 8.580 3.922 4.824 1.00 0.00 O ATOM 207 CB THR A 12 8.507 4.816 7.909 1.00 0.00 C ATOM 208 OG1 THR A 12 8.636 6.154 8.344 1.00 0.00 O ATOM 209 CG2 THR A 12 9.896 4.341 7.506 1.00 0.00 C ATOM 0 H THR A 12 7.679 2.578 6.586 1.00 0.00 H new ATOM 0 HA THR A 12 6.703 5.403 6.986 1.00 0.00 H new ATOM 0 HB THR A 12 8.124 4.197 8.721 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.319 6.206 9.045 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.589 4.502 8.332 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.861 3.279 7.263 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.234 4.902 6.634 1.00 0.00 H new ATOM 217 N LYS A 13 7.600 5.935 4.714 1.00 0.00 N ATOM 218 CA LYS A 13 8.208 6.198 3.407 1.00 0.00 C ATOM 219 C LYS A 13 9.681 6.519 3.608 1.00 0.00 C ATOM 220 O LYS A 13 10.061 7.115 4.622 1.00 0.00 O ATOM 221 CB LYS A 13 7.492 7.310 2.635 1.00 0.00 C ATOM 222 CG LYS A 13 7.517 8.670 3.350 1.00 0.00 C ATOM 223 CD LYS A 13 6.688 9.706 2.589 1.00 0.00 C ATOM 224 CE LYS A 13 7.557 10.367 1.519 1.00 0.00 C ATOM 225 NZ LYS A 13 6.734 11.079 0.515 1.00 0.00 N ATOM 0 H LYS A 13 6.946 6.642 5.049 1.00 0.00 H new ATOM 0 HA LYS A 13 8.106 5.303 2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.955 7.416 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.456 7.016 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.127 8.560 4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.546 9.018 3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.824 9.228 2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.305 10.459 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.245 11.069 1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.164 9.610 1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.344 11.692 -0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.259 10.387 -0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.020 11.659 1.000 1.00 0.00 H new ATOM 239 N VAL A 14 10.481 6.194 2.607 1.00 0.00 N ATOM 240 CA VAL A 14 11.879 6.572 2.557 1.00 0.00 C ATOM 241 C VAL A 14 11.879 8.067 2.199 1.00 0.00 C ATOM 242 O VAL A 14 11.070 8.519 1.375 1.00 0.00 O ATOM 243 CB VAL A 14 12.598 5.652 1.544 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.088 5.972 1.403 1.00 0.00 C ATOM 245 CG2 VAL A 14 12.442 4.162 1.901 1.00 0.00 C ATOM 0 H VAL A 14 10.173 5.654 1.798 1.00 0.00 H new ATOM 0 HA VAL A 14 12.426 6.445 3.491 1.00 0.00 H new ATOM 0 HB VAL A 14 12.109 5.848 0.590 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.539 5.294 0.679 1.00 0.00 H new ATOM 0 HG12 VAL A 14 14.209 7.000 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.579 5.850 2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.963 3.554 1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.868 3.978 2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.384 3.898 1.907 1.00 0.00 H new ATOM 255 N PRO A 15 12.717 8.888 2.837 1.00 0.00 N ATOM 256 CA PRO A 15 12.794 10.288 2.480 1.00 0.00 C ATOM 257 C PRO A 15 13.406 10.398 1.086 1.00 0.00 C ATOM 258 O PRO A 15 14.296 9.617 0.751 1.00 0.00 O ATOM 259 CB PRO A 15 13.682 10.933 3.540 1.00 0.00 C ATOM 260 CG PRO A 15 14.527 9.781 4.084 1.00 0.00 C ATOM 261 CD PRO A 15 13.695 8.529 3.844 1.00 0.00 C ATOM 0 HA PRO A 15 11.823 10.782 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 15 14.307 11.716 3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.088 11.396 4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.487 9.720 3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.740 9.915 5.145 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.321 7.704 3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.208 8.202 4.763 1.00 0.00 H new ATOM 269 N ASP A 16 12.963 11.396 0.321 1.00 0.00 N ATOM 270 CA ASP A 16 13.414 11.730 -1.037 1.00 0.00 C ATOM 271 C ASP A 16 12.869 10.776 -2.114 1.00 0.00 C ATOM 272 O ASP A 16 13.184 10.914 -3.294 1.00 0.00 O ATOM 273 CB ASP A 16 14.947 11.875 -1.081 1.00 0.00 C ATOM 274 CG ASP A 16 15.424 12.472 -2.397 1.00 0.00 C ATOM 275 OD1 ASP A 16 15.004 13.603 -2.713 1.00 0.00 O ATOM 276 OD2 ASP A 16 16.176 11.782 -3.130 1.00 0.00 O ATOM 0 H ASP A 16 12.237 12.033 0.649 1.00 0.00 H new ATOM 0 HA ASP A 16 12.984 12.699 -1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 16 15.276 12.507 -0.256 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.408 10.898 -0.938 1.00 0.00 H new ATOM 281 N THR A 17 11.993 9.836 -1.756 1.00 0.00 N ATOM 282 CA THR A 17 11.490 8.812 -2.673 1.00 0.00 C ATOM 283 C THR A 17 10.022 9.041 -3.047 1.00 0.00 C ATOM 284 O THR A 17 9.401 10.022 -2.628 1.00 0.00 O ATOM 285 CB THR A 17 11.734 7.426 -2.075 1.00 0.00 C ATOM 286 OG1 THR A 17 10.909 7.268 -0.942 1.00 0.00 O ATOM 287 CG2 THR A 17 13.204 7.196 -1.719 1.00 0.00 C ATOM 0 H THR A 17 11.609 9.763 -0.814 1.00 0.00 H new ATOM 0 HA THR A 17 12.041 8.882 -3.611 1.00 0.00 H new ATOM 0 HB THR A 17 11.482 6.677 -2.825 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.063 8.009 -0.319 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.325 6.198 -1.298 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.815 7.287 -2.617 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.522 7.939 -0.987 1.00 0.00 H new ATOM 295 N ASP A 18 9.457 8.128 -3.832 1.00 0.00 N ATOM 296 CA ASP A 18 8.091 8.186 -4.336 1.00 0.00 C ATOM 297 C ASP A 18 7.125 7.627 -3.286 1.00 0.00 C ATOM 298 O ASP A 18 5.918 7.878 -3.363 1.00 0.00 O ATOM 299 CB ASP A 18 7.991 7.381 -5.646 1.00 0.00 C ATOM 300 CG ASP A 18 9.121 7.703 -6.628 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.420 8.899 -6.877 1.00 0.00 O ATOM 302 OD2 ASP A 18 9.838 6.757 -7.021 1.00 0.00 O ATOM 0 H ASP A 18 9.958 7.297 -4.145 1.00 0.00 H new ATOM 0 HA ASP A 18 7.820 9.222 -4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.009 6.316 -5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.032 7.588 -6.122 1.00 0.00 H new ATOM 307 N GLU A 19 7.645 6.879 -2.306 1.00 0.00 N ATOM 308 CA GLU A 19 6.889 6.016 -1.416 1.00 0.00 C ATOM 309 C GLU A 19 5.989 6.819 -0.465 1.00 0.00 C ATOM 310 O GLU A 19 6.149 8.032 -0.258 1.00 0.00 O ATOM 311 CB GLU A 19 7.786 5.023 -0.637 1.00 0.00 C ATOM 312 CG GLU A 19 9.102 4.458 -1.219 1.00 0.00 C ATOM 313 CD GLU A 19 9.193 4.247 -2.736 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.502 5.208 -3.478 1.00 0.00 O ATOM 315 OE2 GLU A 19 9.042 3.093 -3.185 1.00 0.00 O ATOM 0 H GLU A 19 8.646 6.864 -2.110 1.00 0.00 H new ATOM 0 HA GLU A 19 6.242 5.417 -2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.045 5.509 0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.160 4.165 -0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.910 5.129 -0.927 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.294 3.499 -0.737 1.00 0.00 H new ATOM 322 N ILE A 20 5.048 6.103 0.158 1.00 0.00 N ATOM 323 CA ILE A 20 4.074 6.647 1.100 1.00 0.00 C ATOM 324 C ILE A 20 4.109 5.842 2.399 1.00 0.00 C ATOM 325 O ILE A 20 4.149 4.612 2.380 1.00 0.00 O ATOM 326 CB ILE A 20 2.664 6.692 0.471 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.236 5.369 -0.209 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.601 7.872 -0.509 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.752 5.359 -0.589 1.00 0.00 C ATOM 0 H ILE A 20 4.943 5.099 0.014 1.00 0.00 H new ATOM 0 HA ILE A 20 4.338 7.677 1.340 1.00 0.00 H new ATOM 0 HB ILE A 20 1.946 6.831 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.838 5.213 -1.104 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.441 4.536 0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.610 7.917 -0.962 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.797 8.801 0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.350 7.738 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.504 4.409 -1.062 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.146 5.487 0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.549 6.174 -1.283 1.00 0.00 H new ATOM 341 N SER A 21 4.124 6.532 3.537 1.00 0.00 N ATOM 342 CA SER A 21 4.017 5.921 4.855 1.00 0.00 C ATOM 343 C SER A 21 2.665 5.219 4.968 1.00 0.00 C ATOM 344 O SER A 21 1.734 5.559 4.226 1.00 0.00 O ATOM 345 CB SER A 21 4.148 6.994 5.945 1.00 0.00 C ATOM 346 OG SER A 21 4.823 8.146 5.466 1.00 0.00 O ATOM 0 H SER A 21 4.212 7.548 3.567 1.00 0.00 H new ATOM 0 HA SER A 21 4.818 5.194 4.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.157 7.274 6.301 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.689 6.583 6.798 1.00 0.00 H new ATOM 0 HG SER A 21 4.888 8.810 6.184 1.00 0.00 H new ATOM 352 N PHE A 22 2.525 4.287 5.914 1.00 0.00 N ATOM 353 CA PHE A 22 1.219 3.723 6.223 1.00 0.00 C ATOM 354 C PHE A 22 1.142 3.124 7.621 1.00 0.00 C ATOM 355 O PHE A 22 2.128 3.048 8.351 1.00 0.00 O ATOM 356 CB PHE A 22 0.774 2.712 5.153 1.00 0.00 C ATOM 357 CG PHE A 22 1.677 1.521 4.898 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.491 0.315 5.601 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.613 1.576 3.850 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.221 -0.831 5.233 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.348 0.433 3.492 1.00 0.00 C ATOM 362 CZ PHE A 22 3.140 -0.780 4.169 1.00 0.00 C ATOM 0 H PHE A 22 3.294 3.914 6.471 1.00 0.00 H new ATOM 0 HA PHE A 22 0.518 4.558 6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.209 2.335 5.435 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.652 3.249 4.212 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.790 0.269 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.768 2.502 3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.075 -1.756 5.771 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.074 0.487 2.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.682 -1.667 3.875 1.00 0.00 H new ATOM 372 N LEU A 23 -0.062 2.716 8.016 1.00 0.00 N ATOM 373 CA LEU A 23 -0.391 2.251 9.357 1.00 0.00 C ATOM 374 C LEU A 23 -1.085 0.891 9.259 1.00 0.00 C ATOM 375 O LEU A 23 -1.582 0.514 8.196 1.00 0.00 O ATOM 376 CB LEU A 23 -1.269 3.311 10.041 1.00 0.00 C ATOM 377 CG LEU A 23 -0.487 4.596 10.398 1.00 0.00 C ATOM 378 CD1 LEU A 23 -1.421 5.806 10.378 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.188 4.478 11.768 1.00 0.00 C ATOM 0 H LEU A 23 -0.864 2.701 7.385 1.00 0.00 H new ATOM 0 HA LEU A 23 0.505 2.116 9.962 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.100 3.567 9.384 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.700 2.889 10.949 1.00 0.00 H new ATOM 0 HG LEU A 23 0.293 4.731 9.648 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.858 6.704 10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.852 5.916 9.383 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.220 5.661 11.106 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.729 5.398 11.988 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.570 4.311 12.534 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.886 3.641 11.759 1.00 0.00 H new ATOM 391 N LYS A 24 -1.112 0.134 10.362 1.00 0.00 N ATOM 392 CA LYS A 24 -1.868 -1.119 10.419 1.00 0.00 C ATOM 393 C LYS A 24 -3.349 -0.798 10.210 1.00 0.00 C ATOM 394 O LYS A 24 -3.836 0.197 10.750 1.00 0.00 O ATOM 395 CB LYS A 24 -1.606 -1.827 11.763 1.00 0.00 C ATOM 396 CG LYS A 24 -2.320 -3.187 11.884 1.00 0.00 C ATOM 397 CD LYS A 24 -1.704 -4.048 13.001 1.00 0.00 C ATOM 398 CE LYS A 24 -2.252 -5.484 13.010 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.569 -5.614 13.664 1.00 0.00 N ATOM 0 H LYS A 24 -0.620 0.368 11.224 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.550 -1.803 9.633 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.533 -1.976 11.884 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.932 -1.179 12.577 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.379 -3.027 12.088 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.255 -3.719 10.935 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.621 -4.077 12.877 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.902 -3.581 13.966 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.330 -5.840 11.983 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.538 -6.132 13.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.876 -6.607 13.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.497 -5.305 14.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.264 -5.022 13.166 1.00 0.00 H new ATOM 413 N GLY A 25 -4.062 -1.653 9.479 1.00 0.00 N ATOM 414 CA GLY A 25 -5.499 -1.564 9.268 1.00 0.00 C ATOM 415 C GLY A 25 -5.905 -0.621 8.137 1.00 0.00 C ATOM 416 O GLY A 25 -7.091 -0.542 7.817 1.00 0.00 O ATOM 0 H GLY A 25 -3.639 -2.450 9.004 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.886 -2.560 9.053 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.971 -1.231 10.192 1.00 0.00 H new ATOM 420 N ASP A 26 -4.963 0.094 7.522 1.00 0.00 N ATOM 421 CA ASP A 26 -5.200 0.885 6.315 1.00 0.00 C ATOM 422 C ASP A 26 -5.357 -0.059 5.124 1.00 0.00 C ATOM 423 O ASP A 26 -5.108 -1.269 5.209 1.00 0.00 O ATOM 424 CB ASP A 26 -4.064 1.914 6.127 1.00 0.00 C ATOM 425 CG ASP A 26 -4.244 3.111 7.061 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.312 2.935 8.297 1.00 0.00 O ATOM 427 OD2 ASP A 26 -4.290 4.256 6.546 1.00 0.00 O ATOM 0 H ASP A 26 -3.999 0.140 7.854 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.124 1.457 6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.103 1.438 6.322 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.047 2.256 5.092 1.00 0.00 H new ATOM 432 N MET A 27 -5.810 0.488 4.002 1.00 0.00 N ATOM 433 CA MET A 27 -6.060 -0.256 2.784 1.00 0.00 C ATOM 434 C MET A 27 -5.508 0.510 1.601 1.00 0.00 C ATOM 435 O MET A 27 -5.483 1.744 1.588 1.00 0.00 O ATOM 436 CB MET A 27 -7.562 -0.513 2.606 1.00 0.00 C ATOM 437 CG MET A 27 -7.948 -1.846 3.240 1.00 0.00 C ATOM 438 SD MET A 27 -9.678 -2.379 3.064 1.00 0.00 S ATOM 439 CE MET A 27 -9.755 -2.667 1.272 1.00 0.00 C ATOM 0 H MET A 27 -6.017 1.483 3.917 1.00 0.00 H new ATOM 0 HA MET A 27 -5.559 -1.222 2.849 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.133 0.295 3.064 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.814 -0.520 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.311 -2.620 2.813 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.717 -1.794 4.304 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.714 -3.118 1.017 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.648 -1.718 0.746 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.949 -3.338 0.976 1.00 0.00 H new ATOM 449 N PHE A 28 -5.118 -0.256 0.588 1.00 0.00 N ATOM 450 CA PHE A 28 -4.538 0.266 -0.635 1.00 0.00 C ATOM 451 C PHE A 28 -5.142 -0.432 -1.829 1.00 0.00 C ATOM 452 O PHE A 28 -5.629 -1.555 -1.706 1.00 0.00 O ATOM 453 CB PHE A 28 -3.027 0.047 -0.680 1.00 0.00 C ATOM 454 CG PHE A 28 -2.297 0.242 0.621 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.077 1.539 1.113 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.872 -0.879 1.352 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.473 1.723 2.366 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.247 -0.696 2.591 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.076 0.596 3.106 1.00 0.00 C ATOM 0 H PHE A 28 -5.199 -1.273 0.598 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.748 1.335 -0.660 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.836 -0.966 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.602 0.727 -1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.373 2.396 0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.026 -1.874 0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.315 2.717 2.757 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.896 -1.551 3.150 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.634 0.727 4.083 1.00 0.00 H new ATOM 469 N ILE A 29 -5.055 0.192 -2.993 1.00 0.00 N ATOM 470 CA ILE A 29 -5.682 -0.308 -4.208 1.00 0.00 C ATOM 471 C ILE A 29 -4.556 -0.726 -5.146 1.00 0.00 C ATOM 472 O ILE A 29 -3.629 0.053 -5.354 1.00 0.00 O ATOM 473 CB ILE A 29 -6.674 0.744 -4.750 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.029 1.890 -5.555 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.480 1.317 -3.570 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.052 2.928 -6.014 1.00 0.00 C ATOM 0 H ILE A 29 -4.544 1.065 -3.123 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.302 -1.191 -4.053 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.316 0.225 -5.462 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.270 2.378 -4.943 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.519 1.477 -6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.185 2.062 -3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.026 0.512 -3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.800 1.783 -2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.547 3.713 -6.576 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.797 2.449 -6.649 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.544 3.364 -5.144 1.00 0.00 H new ATOM 488 N VAL A 30 -4.556 -1.971 -5.631 1.00 0.00 N ATOM 489 CA VAL A 30 -3.544 -2.403 -6.591 1.00 0.00 C ATOM 490 C VAL A 30 -3.728 -1.566 -7.862 1.00 0.00 C ATOM 491 O VAL A 30 -4.778 -1.657 -8.498 1.00 0.00 O ATOM 492 CB VAL A 30 -3.557 -3.943 -6.789 1.00 0.00 C ATOM 493 CG1 VAL A 30 -4.927 -4.589 -6.934 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.594 -4.385 -7.900 1.00 0.00 C ATOM 0 H VAL A 30 -5.237 -2.687 -5.377 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.535 -2.219 -6.223 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.192 -4.328 -5.837 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.810 -5.665 -7.067 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.517 -4.396 -6.038 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.437 -4.170 -7.801 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.634 -5.469 -8.006 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.885 -3.918 -8.841 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.579 -4.083 -7.643 1.00 0.00 H new ATOM 504 N HIS A 31 -2.773 -0.690 -8.192 1.00 0.00 N ATOM 505 CA HIS A 31 -2.819 0.143 -9.378 1.00 0.00 C ATOM 506 C HIS A 31 -1.798 -0.344 -10.398 1.00 0.00 C ATOM 507 O HIS A 31 -2.083 -0.304 -11.596 1.00 0.00 O ATOM 508 CB HIS A 31 -2.511 1.590 -8.983 1.00 0.00 C ATOM 509 CG HIS A 31 -3.687 2.518 -8.867 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.885 2.459 -9.546 1.00 0.00 N ATOM 511 CD2 HIS A 31 -3.626 3.729 -8.242 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.526 3.623 -9.353 1.00 0.00 C ATOM 513 NE2 HIS A 31 -4.776 4.443 -8.602 1.00 0.00 N ATOM 0 H HIS A 31 -1.936 -0.545 -7.627 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.812 0.087 -9.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.990 1.579 -8.026 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.820 2.005 -9.717 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.837 4.074 -7.590 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.503 3.864 -9.745 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.000 5.404 -8.342 1.00 0.00 H new ATOM 521 N ASN A 32 -0.617 -0.775 -9.948 1.00 0.00 N ATOM 522 CA ASN A 32 0.375 -1.438 -10.781 1.00 0.00 C ATOM 523 C ASN A 32 1.135 -2.433 -9.923 1.00 0.00 C ATOM 524 O ASN A 32 1.028 -2.432 -8.693 1.00 0.00 O ATOM 525 CB ASN A 32 1.388 -0.448 -11.370 1.00 0.00 C ATOM 526 CG ASN A 32 1.831 -0.846 -12.775 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.068 -0.688 -13.725 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.025 -1.384 -12.949 1.00 0.00 N ATOM 0 H ASN A 32 -0.323 -0.669 -8.977 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.148 -1.924 -11.604 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.946 0.548 -11.398 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.260 -0.391 -10.718 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.323 -1.674 -13.880 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.649 -1.510 -12.152 1.00 0.00 H new ATOM 535 N GLU A 33 1.959 -3.217 -10.592 1.00 0.00 N ATOM 536 CA GLU A 33 2.728 -4.319 -10.031 1.00 0.00 C ATOM 537 C GLU A 33 4.153 -4.154 -10.564 1.00 0.00 C ATOM 538 O GLU A 33 4.356 -3.829 -11.742 1.00 0.00 O ATOM 539 CB GLU A 33 2.066 -5.660 -10.417 1.00 0.00 C ATOM 540 CG GLU A 33 0.704 -5.842 -9.705 1.00 0.00 C ATOM 541 CD GLU A 33 -0.272 -6.836 -10.355 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.098 -7.591 -11.279 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.457 -6.852 -9.932 1.00 0.00 O ATOM 0 H GLU A 33 2.120 -3.099 -11.592 1.00 0.00 H new ATOM 0 HA GLU A 33 2.756 -4.315 -8.941 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.922 -5.699 -11.497 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.729 -6.484 -10.154 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.893 -6.166 -8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.215 -4.870 -9.646 1.00 0.00 H new ATOM 550 N LEU A 34 5.141 -4.273 -9.677 1.00 0.00 N ATOM 551 CA LEU A 34 6.562 -4.079 -9.982 1.00 0.00 C ATOM 552 C LEU A 34 7.322 -5.373 -9.670 1.00 0.00 C ATOM 553 O LEU A 34 6.697 -6.429 -9.535 1.00 0.00 O ATOM 554 CB LEU A 34 7.115 -2.838 -9.258 1.00 0.00 C ATOM 555 CG LEU A 34 6.294 -1.552 -9.492 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.775 -0.435 -8.587 1.00 0.00 C ATOM 557 CD2 LEU A 34 6.370 -1.029 -10.925 1.00 0.00 C ATOM 0 H LEU A 34 4.973 -4.513 -8.700 1.00 0.00 H new ATOM 0 HA LEU A 34 6.699 -3.874 -11.044 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.153 -3.042 -8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.140 -2.666 -9.586 1.00 0.00 H new ATOM 0 HG LEU A 34 5.264 -1.834 -9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.182 0.461 -8.769 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.665 -0.738 -7.546 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.824 -0.225 -8.795 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.769 -0.124 -11.014 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.406 -0.803 -11.175 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.989 -1.787 -11.610 1.00 0.00 H new ATOM 569 N GLU A 35 8.655 -5.341 -9.662 1.00 0.00 N ATOM 570 CA GLU A 35 9.512 -6.521 -9.513 1.00 0.00 C ATOM 571 C GLU A 35 10.638 -6.199 -8.541 1.00 0.00 C ATOM 572 O GLU A 35 11.822 -6.240 -8.876 1.00 0.00 O ATOM 573 CB GLU A 35 10.052 -6.974 -10.874 1.00 0.00 C ATOM 574 CG GLU A 35 8.975 -7.696 -11.688 1.00 0.00 C ATOM 575 CD GLU A 35 9.398 -7.935 -13.132 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.790 -6.957 -13.809 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.231 -9.076 -13.629 1.00 0.00 O ATOM 0 H GLU A 35 9.183 -4.474 -9.761 1.00 0.00 H new ATOM 0 HA GLU A 35 8.929 -7.349 -9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.413 -6.109 -11.431 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.905 -7.637 -10.727 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.747 -8.652 -11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.058 -7.107 -11.674 1.00 0.00 H new ATOM 584 N ASP A 36 10.256 -5.807 -7.332 1.00 0.00 N ATOM 585 CA ASP A 36 11.204 -5.631 -6.229 1.00 0.00 C ATOM 586 C ASP A 36 10.512 -5.810 -4.866 1.00 0.00 C ATOM 587 O ASP A 36 10.949 -5.282 -3.848 1.00 0.00 O ATOM 588 CB ASP A 36 11.959 -4.291 -6.385 1.00 0.00 C ATOM 589 CG ASP A 36 13.390 -4.328 -5.825 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.637 -4.976 -4.780 1.00 0.00 O ATOM 591 OD2 ASP A 36 14.270 -3.694 -6.450 1.00 0.00 O ATOM 0 H ASP A 36 9.288 -5.602 -7.085 1.00 0.00 H new ATOM 0 HA ASP A 36 11.960 -6.415 -6.269 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.997 -4.025 -7.441 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.399 -3.505 -5.878 1.00 0.00 H new ATOM 596 N GLY A 37 9.375 -6.513 -4.823 1.00 0.00 N ATOM 597 CA GLY A 37 8.568 -6.638 -3.611 1.00 0.00 C ATOM 598 C GLY A 37 7.745 -5.377 -3.328 1.00 0.00 C ATOM 599 O GLY A 37 7.399 -5.117 -2.169 1.00 0.00 O ATOM 0 H GLY A 37 8.991 -7.009 -5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.898 -7.492 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.221 -6.841 -2.762 1.00 0.00 H new ATOM 603 N TRP A 38 7.471 -4.575 -4.360 1.00 0.00 N ATOM 604 CA TRP A 38 6.877 -3.249 -4.298 1.00 0.00 C ATOM 605 C TRP A 38 5.718 -3.189 -5.292 1.00 0.00 C ATOM 606 O TRP A 38 5.755 -3.838 -6.338 1.00 0.00 O ATOM 607 CB TRP A 38 7.946 -2.199 -4.644 1.00 0.00 C ATOM 608 CG TRP A 38 8.874 -1.805 -3.532 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.146 -2.222 -3.344 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.613 -0.875 -2.443 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.676 -1.628 -2.217 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.773 -0.778 -1.623 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.505 -0.091 -2.078 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.831 0.058 -0.498 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.544 0.752 -0.955 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.708 0.834 -0.171 1.00 0.00 C ATOM 0 H TRP A 38 7.673 -4.858 -5.319 1.00 0.00 H new ATOM 0 HA TRP A 38 6.500 -3.042 -3.296 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.545 -2.580 -5.471 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.441 -1.302 -5.003 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.670 -2.918 -3.982 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.619 -1.798 -1.868 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.605 -0.138 -2.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.725 0.104 0.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.676 1.339 -0.693 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.738 1.494 0.683 1.00 0.00 H new ATOM 627 N MET A 39 4.682 -2.402 -4.988 1.00 0.00 N ATOM 628 CA MET A 39 3.488 -2.290 -5.823 1.00 0.00 C ATOM 629 C MET A 39 2.982 -0.852 -5.757 1.00 0.00 C ATOM 630 O MET A 39 2.857 -0.289 -4.667 1.00 0.00 O ATOM 631 CB MET A 39 2.388 -3.237 -5.316 1.00 0.00 C ATOM 632 CG MET A 39 2.817 -4.711 -5.192 1.00 0.00 C ATOM 633 SD MET A 39 1.707 -5.783 -4.242 1.00 0.00 S ATOM 634 CE MET A 39 1.718 -4.922 -2.645 1.00 0.00 C ATOM 0 H MET A 39 4.650 -1.822 -4.150 1.00 0.00 H new ATOM 0 HA MET A 39 3.738 -2.561 -6.849 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.048 -2.888 -4.341 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.535 -3.176 -5.992 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.919 -5.125 -6.195 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.804 -4.744 -4.731 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.656 -5.652 -1.838 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.640 -4.349 -2.547 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.864 -4.247 -2.590 1.00 0.00 H new ATOM 644 N TRP A 40 2.675 -0.258 -6.913 1.00 0.00 N ATOM 645 CA TRP A 40 2.067 1.070 -6.956 1.00 0.00 C ATOM 646 C TRP A 40 0.619 0.984 -6.493 1.00 0.00 C ATOM 647 O TRP A 40 -0.135 0.118 -6.963 1.00 0.00 O ATOM 648 CB TRP A 40 2.098 1.679 -8.361 1.00 0.00 C ATOM 649 CG TRP A 40 1.763 3.141 -8.375 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.528 3.696 -8.354 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.688 4.261 -8.345 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.619 5.074 -8.312 1.00 0.00 N ATOM 653 CE2 TRP A 40 1.940 5.475 -8.308 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.094 4.353 -8.332 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.569 6.726 -8.275 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.736 5.602 -8.296 1.00 0.00 C ATOM 657 CH2 TRP A 40 3.972 6.781 -8.273 1.00 0.00 C ATOM 0 H TRP A 40 2.838 -0.676 -7.829 1.00 0.00 H new ATOM 0 HA TRP A 40 2.649 1.712 -6.295 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.089 1.535 -8.791 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.393 1.145 -8.998 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.398 3.140 -8.368 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.180 5.708 -8.287 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.687 3.450 -8.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.984 7.634 -8.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.815 5.656 -8.286 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.469 7.740 -8.254 1.00 0.00 H new ATOM 668 N VAL A 41 0.205 1.910 -5.629 1.00 0.00 N ATOM 669 CA VAL A 41 -1.132 1.934 -5.065 1.00 0.00 C ATOM 670 C VAL A 41 -1.648 3.368 -4.883 1.00 0.00 C ATOM 671 O VAL A 41 -0.923 4.338 -5.110 1.00 0.00 O ATOM 672 CB VAL A 41 -1.139 1.154 -3.731 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.705 -0.318 -3.834 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.283 1.839 -2.652 1.00 0.00 C ATOM 0 H VAL A 41 0.800 2.671 -5.301 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.815 1.448 -5.762 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.191 1.163 -3.446 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.743 -0.779 -2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.377 -0.849 -4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.313 -0.371 -4.220 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.319 1.254 -1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.749 1.910 -2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.671 2.839 -2.461 1.00 0.00 H new ATOM 684 N THR A 42 -2.883 3.489 -4.390 1.00 0.00 N ATOM 685 CA THR A 42 -3.350 4.659 -3.658 1.00 0.00 C ATOM 686 C THR A 42 -3.657 4.235 -2.228 1.00 0.00 C ATOM 687 O THR A 42 -4.170 3.129 -2.022 1.00 0.00 O ATOM 688 CB THR A 42 -4.599 5.277 -4.305 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.489 5.345 -5.705 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.808 6.685 -3.757 1.00 0.00 C ATOM 0 H THR A 42 -3.593 2.764 -4.492 1.00 0.00 H new ATOM 0 HA THR A 42 -2.571 5.421 -3.675 1.00 0.00 H new ATOM 0 HB THR A 42 -5.447 4.637 -4.063 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.304 5.742 -6.078 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.694 7.126 -4.215 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.943 6.639 -2.676 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.937 7.298 -3.988 1.00 0.00 H new ATOM 698 N ASN A 43 -3.378 5.105 -1.252 1.00 0.00 N ATOM 699 CA ASN A 43 -3.826 4.966 0.126 1.00 0.00 C ATOM 700 C ASN A 43 -5.216 5.572 0.289 1.00 0.00 C ATOM 701 O ASN A 43 -5.409 6.775 0.107 1.00 0.00 O ATOM 702 CB ASN A 43 -2.844 5.648 1.085 1.00 0.00 C ATOM 703 CG ASN A 43 -3.228 5.406 2.548 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.215 4.758 2.867 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.474 5.908 3.503 1.00 0.00 N ATOM 0 H ASN A 43 -2.820 5.944 -1.409 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.868 3.904 0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.837 5.271 0.905 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.824 6.719 0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.719 5.752 4.481 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.645 6.452 3.265 1.00 0.00 H new ATOM 712 N LEU A 44 -6.180 4.746 0.692 1.00 0.00 N ATOM 713 CA LEU A 44 -7.562 5.147 0.940 1.00 0.00 C ATOM 714 C LEU A 44 -7.722 6.072 2.158 1.00 0.00 C ATOM 715 O LEU A 44 -8.852 6.416 2.507 1.00 0.00 O ATOM 716 CB LEU A 44 -8.435 3.888 1.094 1.00 0.00 C ATOM 717 CG LEU A 44 -8.518 3.001 -0.162 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.532 1.879 0.090 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.926 3.780 -1.421 1.00 0.00 C ATOM 0 H LEU A 44 -6.016 3.753 0.859 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.890 5.731 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.044 3.291 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.443 4.194 1.372 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.521 2.600 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.599 1.244 -0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.209 1.282 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.510 2.313 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.967 3.100 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.907 4.230 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.194 4.563 -1.617 1.00 0.00 H new ATOM 731 N ARG A 45 -6.652 6.458 2.864 1.00 0.00 N ATOM 732 CA ARG A 45 -6.727 7.494 3.895 1.00 0.00 C ATOM 733 C ARG A 45 -7.054 8.851 3.266 1.00 0.00 C ATOM 734 O ARG A 45 -7.889 9.578 3.807 1.00 0.00 O ATOM 735 CB ARG A 45 -5.409 7.573 4.691 1.00 0.00 C ATOM 736 CG ARG A 45 -5.612 8.295 6.036 1.00 0.00 C ATOM 737 CD ARG A 45 -4.313 8.840 6.641 1.00 0.00 C ATOM 738 NE ARG A 45 -3.291 7.797 6.839 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.973 8.035 6.918 1.00 0.00 C ATOM 740 NH1 ARG A 45 -1.492 9.266 7.061 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.111 7.030 6.860 1.00 0.00 N ATOM 0 H ARG A 45 -5.720 6.064 2.737 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.527 7.229 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.028 6.567 4.869 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.657 8.099 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.311 9.119 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.071 7.605 6.744 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.912 9.616 5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.534 9.312 7.599 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.606 6.830 6.921 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.130 10.060 7.114 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.485 9.417 7.118 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.449 6.073 6.755 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.109 7.213 6.920 1.00 0.00 H new ATOM 755 N THR A 46 -6.369 9.205 2.181 1.00 0.00 N ATOM 756 CA THR A 46 -6.188 10.589 1.735 1.00 0.00 C ATOM 757 C THR A 46 -6.140 10.713 0.208 1.00 0.00 C ATOM 758 O THR A 46 -6.060 11.826 -0.314 1.00 0.00 O ATOM 759 CB THR A 46 -4.886 11.131 2.366 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.913 10.101 2.478 1.00 0.00 O ATOM 761 CG2 THR A 46 -5.163 11.697 3.759 1.00 0.00 C ATOM 0 H THR A 46 -5.914 8.525 1.573 1.00 0.00 H new ATOM 0 HA THR A 46 -7.047 11.176 2.059 1.00 0.00 H new ATOM 0 HB THR A 46 -4.507 11.919 1.716 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.016 10.492 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.235 12.075 4.189 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.886 12.510 3.684 1.00 0.00 H new ATOM 0 HG23 THR A 46 -5.566 10.911 4.398 1.00 0.00 H new ATOM 769 N ASP A 47 -6.193 9.586 -0.508 1.00 0.00 N ATOM 770 CA ASP A 47 -6.043 9.477 -1.961 1.00 0.00 C ATOM 771 C ASP A 47 -4.617 9.800 -2.442 1.00 0.00 C ATOM 772 O ASP A 47 -4.371 9.909 -3.641 1.00 0.00 O ATOM 773 CB ASP A 47 -7.143 10.250 -2.710 1.00 0.00 C ATOM 774 CG ASP A 47 -7.423 9.663 -4.094 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.798 8.459 -4.154 1.00 0.00 O ATOM 776 OD2 ASP A 47 -7.393 10.421 -5.087 1.00 0.00 O ATOM 0 H ASP A 47 -6.350 8.680 -0.067 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.189 8.428 -2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.059 10.237 -2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.845 11.293 -2.813 1.00 0.00 H new ATOM 781 N GLU A 48 -3.651 9.900 -1.517 1.00 0.00 N ATOM 782 CA GLU A 48 -2.224 9.937 -1.824 1.00 0.00 C ATOM 783 C GLU A 48 -1.838 8.633 -2.526 1.00 0.00 C ATOM 784 O GLU A 48 -1.973 7.551 -1.939 1.00 0.00 O ATOM 785 CB GLU A 48 -1.384 10.089 -0.542 1.00 0.00 C ATOM 786 CG GLU A 48 -1.356 11.523 -0.009 1.00 0.00 C ATOM 787 CD GLU A 48 -0.425 11.652 1.202 1.00 0.00 C ATOM 788 OE1 GLU A 48 0.806 11.806 1.025 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.910 11.612 2.358 1.00 0.00 O ATOM 0 H GLU A 48 -3.849 9.958 -0.518 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.026 10.795 -2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.784 9.429 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.364 9.762 -0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.026 12.199 -0.797 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.364 11.828 0.271 1.00 0.00 H new ATOM 796 N GLN A 49 -1.360 8.722 -3.771 1.00 0.00 N ATOM 797 CA GLN A 49 -0.705 7.592 -4.415 1.00 0.00 C ATOM 798 C GLN A 49 0.747 7.494 -3.980 1.00 0.00 C ATOM 799 O GLN A 49 1.306 8.424 -3.393 1.00 0.00 O ATOM 800 CB GLN A 49 -0.747 7.678 -5.950 1.00 0.00 C ATOM 801 CG GLN A 49 -2.157 7.710 -6.539 1.00 0.00 C ATOM 802 CD GLN A 49 -2.649 9.106 -6.883 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.920 9.926 -7.437 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.915 9.360 -6.635 1.00 0.00 N ATOM 0 H GLN A 49 -1.416 9.563 -4.346 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.258 6.706 -4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.213 8.574 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.212 6.824 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.178 7.096 -7.439 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.848 7.257 -5.828 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.495 8.659 -6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.317 10.258 -6.904 1.00 0.00 H new ATOM 813 N GLY A 50 1.355 6.368 -4.327 1.00 0.00 N ATOM 814 CA GLY A 50 2.761 6.101 -4.180 1.00 0.00 C ATOM 815 C GLY A 50 2.941 4.609 -3.985 1.00 0.00 C ATOM 816 O GLY A 50 2.045 3.802 -4.249 1.00 0.00 O ATOM 0 H GLY A 50 0.848 5.584 -4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.306 6.438 -5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.165 6.647 -3.328 1.00 0.00 H new ATOM 820 N LEU A 51 4.132 4.242 -3.539 1.00 0.00 N ATOM 821 CA LEU A 51 4.567 2.861 -3.448 1.00 0.00 C ATOM 822 C LEU A 51 4.422 2.340 -2.023 1.00 0.00 C ATOM 823 O LEU A 51 4.670 3.084 -1.063 1.00 0.00 O ATOM 824 CB LEU A 51 6.014 2.810 -3.964 1.00 0.00 C ATOM 825 CG LEU A 51 5.997 2.645 -5.491 1.00 0.00 C ATOM 826 CD1 LEU A 51 7.278 3.114 -6.175 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.761 1.176 -5.833 1.00 0.00 C ATOM 0 H LEU A 51 4.836 4.910 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 51 3.946 2.205 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.543 3.723 -3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.549 1.980 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 51 5.192 3.278 -5.863 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.191 2.966 -7.251 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.436 4.172 -5.966 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.124 2.539 -5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.748 1.052 -6.916 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.562 0.570 -5.408 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.805 0.855 -5.419 1.00 0.00 H new ATOM 839 N ILE A 52 4.053 1.059 -1.899 1.00 0.00 N ATOM 840 CA ILE A 52 4.058 0.291 -0.653 1.00 0.00 C ATOM 841 C ILE A 52 4.714 -1.068 -0.907 1.00 0.00 C ATOM 842 O ILE A 52 4.650 -1.601 -2.018 1.00 0.00 O ATOM 843 CB ILE A 52 2.648 0.149 -0.034 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.697 -0.717 -0.883 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.029 1.529 0.259 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.590 -2.164 -0.386 1.00 0.00 C ATOM 0 H ILE A 52 3.731 0.510 -2.696 1.00 0.00 H new ATOM 0 HA ILE A 52 4.642 0.837 0.088 1.00 0.00 H new ATOM 0 HB ILE A 52 2.781 -0.379 0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.705 -0.265 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.044 -0.720 -1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.038 1.398 0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.664 2.071 0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.947 2.095 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.905 -2.719 -1.027 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.574 -2.632 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.215 -2.170 0.637 1.00 0.00 H new ATOM 858 N VAL A 53 5.319 -1.611 0.144 1.00 0.00 N ATOM 859 CA VAL A 53 6.042 -2.870 0.155 1.00 0.00 C ATOM 860 C VAL A 53 5.040 -3.987 0.468 1.00 0.00 C ATOM 861 O VAL A 53 4.187 -3.834 1.351 1.00 0.00 O ATOM 862 CB VAL A 53 7.217 -2.736 1.154 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.779 -2.551 2.620 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.201 -3.902 1.056 1.00 0.00 C ATOM 0 H VAL A 53 5.316 -1.158 1.058 1.00 0.00 H new ATOM 0 HA VAL A 53 6.490 -3.127 -0.805 1.00 0.00 H new ATOM 0 HB VAL A 53 7.720 -1.818 0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.661 -2.465 3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.178 -1.646 2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.188 -3.411 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.006 -3.760 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.681 -4.836 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.618 -3.943 0.050 1.00 0.00 H new ATOM 874 N GLU A 54 5.109 -5.104 -0.259 1.00 0.00 N ATOM 875 CA GLU A 54 4.140 -6.196 -0.120 1.00 0.00 C ATOM 876 C GLU A 54 4.340 -7.022 1.163 1.00 0.00 C ATOM 877 O GLU A 54 3.467 -7.793 1.572 1.00 0.00 O ATOM 878 CB GLU A 54 4.099 -7.043 -1.395 1.00 0.00 C ATOM 879 CG GLU A 54 5.309 -7.936 -1.654 1.00 0.00 C ATOM 880 CD GLU A 54 5.186 -8.522 -3.056 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.539 -7.835 -4.033 1.00 0.00 O ATOM 882 OE2 GLU A 54 4.711 -9.675 -3.187 1.00 0.00 O ATOM 0 H GLU A 54 5.833 -5.278 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 54 3.153 -5.750 0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.210 -7.673 -1.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.980 -6.373 -2.247 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.231 -7.361 -1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.357 -8.734 -0.913 1.00 0.00 H new ATOM 889 N ASP A 55 5.458 -6.790 1.851 1.00 0.00 N ATOM 890 CA ASP A 55 5.901 -7.440 3.085 1.00 0.00 C ATOM 891 C ASP A 55 4.893 -7.332 4.235 1.00 0.00 C ATOM 892 O ASP A 55 4.965 -8.093 5.198 1.00 0.00 O ATOM 893 CB ASP A 55 7.218 -6.765 3.483 1.00 0.00 C ATOM 894 CG ASP A 55 7.822 -7.272 4.791 1.00 0.00 C ATOM 895 OD1 ASP A 55 8.088 -8.489 4.908 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.161 -6.422 5.648 1.00 0.00 O ATOM 0 H ASP A 55 6.129 -6.089 1.536 1.00 0.00 H new ATOM 0 HA ASP A 55 6.014 -8.508 2.899 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.943 -6.912 2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.050 -5.691 3.568 1.00 0.00 H new ATOM 901 N LEU A 56 3.949 -6.391 4.149 1.00 0.00 N ATOM 902 CA LEU A 56 3.125 -5.922 5.266 1.00 0.00 C ATOM 903 C LEU A 56 1.620 -5.884 4.939 1.00 0.00 C ATOM 904 O LEU A 56 0.848 -5.274 5.689 1.00 0.00 O ATOM 905 CB LEU A 56 3.644 -4.539 5.706 1.00 0.00 C ATOM 906 CG LEU A 56 5.126 -4.503 6.135 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.520 -3.065 6.460 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.470 -5.372 7.353 1.00 0.00 C ATOM 0 H LEU A 56 3.730 -5.919 3.271 1.00 0.00 H new ATOM 0 HA LEU A 56 3.217 -6.636 6.084 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.502 -3.837 4.885 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.033 -4.186 6.536 1.00 0.00 H new ATOM 0 HG LEU A 56 5.680 -4.912 5.290 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.566 -3.034 6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.380 -2.441 5.577 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.896 -2.691 7.271 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.533 -5.280 7.577 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.888 -5.040 8.213 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.234 -6.414 7.135 1.00 0.00 H new ATOM 920 N VAL A 57 1.184 -6.511 3.840 1.00 0.00 N ATOM 921 CA VAL A 57 -0.206 -6.479 3.367 1.00 0.00 C ATOM 922 C VAL A 57 -0.748 -7.881 3.047 1.00 0.00 C ATOM 923 O VAL A 57 0.027 -8.763 2.672 1.00 0.00 O ATOM 924 CB VAL A 57 -0.331 -5.567 2.134 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.406 -4.088 2.509 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.814 -5.739 1.137 1.00 0.00 C ATOM 0 H VAL A 57 1.798 -7.065 3.243 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.811 -6.076 4.179 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.263 -5.881 1.664 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.493 -3.487 1.604 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.276 -3.917 3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.498 -3.803 3.048 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.664 -5.067 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.760 -5.503 1.625 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.836 -6.769 0.782 1.00 0.00 H new ATOM 936 N GLU A 58 -2.072 -8.064 3.131 1.00 0.00 N ATOM 937 CA GLU A 58 -2.796 -9.273 2.740 1.00 0.00 C ATOM 938 C GLU A 58 -3.774 -8.984 1.608 1.00 0.00 C ATOM 939 O GLU A 58 -4.350 -7.895 1.489 1.00 0.00 O ATOM 940 CB GLU A 58 -3.535 -9.924 3.945 1.00 0.00 C ATOM 941 CG GLU A 58 -4.662 -9.058 4.565 1.00 0.00 C ATOM 942 CD GLU A 58 -5.666 -9.803 5.473 1.00 0.00 C ATOM 943 OE1 GLU A 58 -5.272 -10.669 6.290 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.867 -9.431 5.506 1.00 0.00 O ATOM 0 H GLU A 58 -2.693 -7.338 3.490 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.054 -9.987 2.383 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.963 -10.873 3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.804 -10.152 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.201 -8.259 5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.217 -8.585 3.755 1.00 0.00 H new ATOM 951 N GLU A 59 -3.942 -10.019 0.794 1.00 0.00 N ATOM 952 CA GLU A 59 -4.813 -10.143 -0.343 1.00 0.00 C ATOM 953 C GLU A 59 -6.260 -10.225 0.113 1.00 0.00 C ATOM 954 O GLU A 59 -6.732 -11.279 0.549 1.00 0.00 O ATOM 955 CB GLU A 59 -4.382 -11.408 -1.105 1.00 0.00 C ATOM 956 CG GLU A 59 -4.024 -11.078 -2.546 1.00 0.00 C ATOM 957 CD GLU A 59 -5.226 -11.202 -3.515 1.00 0.00 C ATOM 958 OE1 GLU A 59 -6.395 -11.123 -3.069 1.00 0.00 O ATOM 959 OE2 GLU A 59 -5.039 -11.312 -4.751 1.00 0.00 O ATOM 0 H GLU A 59 -3.410 -10.877 0.940 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.740 -9.275 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.525 -11.862 -0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.188 -12.142 -1.085 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.631 -10.063 -2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.227 -11.744 -2.878 1.00 0.00 H new ATOM 966 N VAL A 60 -6.975 -9.111 0.016 1.00 0.00 N ATOM 967 CA VAL A 60 -8.331 -9.003 0.512 1.00 0.00 C ATOM 968 C VAL A 60 -9.310 -8.654 -0.605 1.00 0.00 C ATOM 969 O VAL A 60 -9.008 -7.885 -1.517 1.00 0.00 O ATOM 970 CB VAL A 60 -8.306 -7.999 1.666 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.236 -6.534 1.197 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.481 -8.205 2.603 1.00 0.00 C ATOM 0 H VAL A 60 -6.623 -8.255 -0.413 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.698 -9.958 0.889 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.383 -8.196 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.221 -5.874 2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.330 -6.383 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.107 -6.306 0.583 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.434 -7.476 3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.413 -8.076 2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.442 -9.212 3.019 1.00 0.00 H new