USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 15:sc= -3.23! USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 35 TYR OH : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 0:sc= -2.87! USER MOD Single : B 47 TYR OH : rot 180:sc= -0.382 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 6.093 -3.715 4.702 1.00 0.00 N ATOM 25 CA TRP A 2 7.067 -2.897 5.406 1.00 0.00 C ATOM 26 C TRP A 2 7.162 -3.409 6.845 1.00 0.00 C ATOM 27 O TRP A 2 6.143 -3.635 7.495 1.00 0.00 O ATOM 28 CB TRP A 2 6.701 -1.414 5.321 1.00 0.00 C ATOM 29 CG TRP A 2 5.944 -1.032 4.047 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.980 -0.111 3.905 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.129 -1.600 2.734 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.532 -0.046 2.602 1.00 0.00 N ATOM 33 CE2 TRP A 2 5.253 -0.980 1.867 1.00 0.00 C ATOM 34 CE3 TRP A 2 7.007 -2.605 2.293 1.00 0.00 C ATOM 35 CZ2 TRP A 2 5.170 -1.295 0.505 1.00 0.00 C ATOM 36 CZ3 TRP A 2 6.912 -2.909 0.930 1.00 0.00 C ATOM 37 CH2 TRP A 2 6.036 -2.293 0.044 1.00 0.00 C ATOM 0 HA TRP A 2 8.050 -2.981 4.941 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.092 -1.150 6.186 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.614 -0.821 5.381 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.602 0.503 4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.805 0.574 2.244 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.701 -3.104 2.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.475 -0.795 -0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.565 -3.676 0.540 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.024 -2.583 -0.996 1.00 0.00 H new ATOM 48 N CYS A 3 8.395 -3.575 7.299 1.00 0.00 N ATOM 49 CA CYS A 3 8.636 -4.056 8.649 1.00 0.00 C ATOM 50 C CYS A 3 9.126 -2.880 9.497 1.00 0.00 C ATOM 51 O CYS A 3 9.455 -1.821 8.965 1.00 0.00 O ATOM 52 CB CYS A 3 9.625 -5.223 8.666 1.00 0.00 C ATOM 53 SG CYS A 3 8.860 -6.880 8.535 1.00 0.00 S ATOM 0 H CYS A 3 9.238 -3.385 6.757 1.00 0.00 H new ATOM 0 HA CYS A 3 7.709 -4.446 9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.328 -5.097 7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.203 -5.177 9.589 1.00 0.00 H new ATOM 58 N VAL A 4 9.159 -3.106 10.802 1.00 0.00 N ATOM 59 CA VAL A 4 9.604 -2.079 11.728 1.00 0.00 C ATOM 60 C VAL A 4 10.302 -2.739 12.919 1.00 0.00 C ATOM 61 O VAL A 4 9.673 -3.467 13.686 1.00 0.00 O ATOM 62 CB VAL A 4 8.422 -1.199 12.141 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.377 -1.126 11.025 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.796 -1.698 13.445 1.00 0.00 C ATOM 0 H VAL A 4 8.885 -3.985 11.240 1.00 0.00 H new ATOM 0 HA VAL A 4 10.330 -1.422 11.249 1.00 0.00 H new ATOM 0 HB VAL A 4 8.799 -0.191 12.314 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.548 -0.495 11.344 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.831 -0.703 10.129 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.007 -2.128 10.807 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.958 -1.055 13.716 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.441 -2.720 13.310 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.542 -1.675 14.239 1.00 0.00 H new ATOM 74 N TYR A 5 11.592 -2.462 13.036 1.00 0.00 N ATOM 75 CA TYR A 5 12.382 -3.020 14.120 1.00 0.00 C ATOM 76 C TYR A 5 12.554 -2.005 15.252 1.00 0.00 C ATOM 77 O TYR A 5 13.136 -0.940 15.052 1.00 0.00 O ATOM 78 CB TYR A 5 13.754 -3.338 13.522 1.00 0.00 C ATOM 79 CG TYR A 5 13.873 -4.752 12.952 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.735 -5.492 12.700 1.00 0.00 C ATOM 81 CD2 TYR A 5 15.117 -5.289 12.690 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.847 -6.824 12.164 1.00 0.00 C ATOM 83 CE2 TYR A 5 15.228 -6.620 12.154 1.00 0.00 C ATOM 84 CZ TYR A 5 14.088 -7.322 11.917 1.00 0.00 C ATOM 85 OH TYR A 5 14.193 -8.580 11.410 1.00 0.00 O ATOM 0 H TYR A 5 12.110 -1.858 12.398 1.00 0.00 H new ATOM 0 HA TYR A 5 11.894 -3.901 14.537 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.969 -2.619 12.731 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.514 -3.203 14.291 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.761 -5.072 12.905 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.007 -4.710 12.887 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.965 -7.414 11.963 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.196 -7.052 11.945 1.00 0.00 H new ATOM 0 HH TYR A 5 15.139 -8.804 11.283 1.00 0.00 H new ATOM 95 N ALA A 6 12.038 -2.371 16.416 1.00 0.00 N ATOM 96 CA ALA A 6 12.127 -1.506 17.580 1.00 0.00 C ATOM 97 C ALA A 6 12.965 -2.195 18.659 1.00 0.00 C ATOM 98 O ALA A 6 12.940 -3.418 18.783 1.00 0.00 O ATOM 99 CB ALA A 6 10.719 -1.159 18.068 1.00 0.00 C ATOM 0 H ALA A 6 11.557 -3.255 16.578 1.00 0.00 H new ATOM 0 HA ALA A 6 12.623 -0.570 17.325 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.786 -0.510 18.941 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.175 -0.645 17.275 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.191 -2.074 18.336 1.00 0.00 H new ATOM 105 N TYR A 7 13.688 -1.379 19.412 1.00 0.00 N ATOM 106 CA TYR A 7 14.532 -1.894 20.477 1.00 0.00 C ATOM 107 C TYR A 7 14.623 -0.898 21.635 1.00 0.00 C ATOM 108 O TYR A 7 15.303 0.121 21.529 1.00 0.00 O ATOM 109 CB TYR A 7 15.922 -2.074 19.863 1.00 0.00 C ATOM 110 CG TYR A 7 16.954 -2.668 20.824 1.00 0.00 C ATOM 111 CD1 TYR A 7 17.529 -1.875 21.796 1.00 0.00 C ATOM 112 CD2 TYR A 7 17.309 -3.997 20.718 1.00 0.00 C ATOM 113 CE1 TYR A 7 18.500 -2.435 22.700 1.00 0.00 C ATOM 114 CE2 TYR A 7 18.281 -4.557 21.622 1.00 0.00 C ATOM 115 CZ TYR A 7 18.828 -3.748 22.568 1.00 0.00 C ATOM 116 OH TYR A 7 19.745 -4.277 23.422 1.00 0.00 O ATOM 0 H TYR A 7 13.707 -0.365 19.306 1.00 0.00 H new ATOM 0 HA TYR A 7 14.126 -2.825 20.873 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.841 -2.720 18.989 1.00 0.00 H new ATOM 0 HB3 TYR A 7 16.281 -1.106 19.513 1.00 0.00 H new ATOM 0 HD1 TYR A 7 17.251 -0.835 21.879 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.858 -4.617 19.957 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.957 -1.826 23.466 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.569 -5.596 21.550 1.00 0.00 H new ATOM 0 HH TYR A 7 19.873 -3.671 24.181 1.00 0.00 H new ATOM 126 N VAL A 8 13.929 -1.229 22.713 1.00 0.00 N ATOM 127 CA VAL A 8 13.923 -0.376 23.890 1.00 0.00 C ATOM 128 C VAL A 8 14.808 -1.000 24.971 1.00 0.00 C ATOM 129 O VAL A 8 14.853 -2.221 25.113 1.00 0.00 O ATOM 130 CB VAL A 8 12.485 -0.140 24.358 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.454 0.731 25.616 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.640 0.479 23.242 1.00 0.00 C ATOM 0 H VAL A 8 13.367 -2.076 22.797 1.00 0.00 H new ATOM 0 HA VAL A 8 14.339 0.603 23.654 1.00 0.00 H new ATOM 0 HB VAL A 8 12.051 -1.108 24.609 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.421 0.883 25.928 1.00 0.00 H new ATOM 0 HG12 VAL A 8 13.005 0.235 26.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.915 1.696 25.402 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.623 0.636 23.601 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.072 1.435 22.946 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.622 -0.193 22.384 1.00 0.00 H new ATOM 142 N ARG A 9 15.490 -0.133 25.705 1.00 0.00 N ATOM 143 CA ARG A 9 16.372 -0.584 26.768 1.00 0.00 C ATOM 144 C ARG A 9 16.555 0.522 27.810 1.00 0.00 C ATOM 145 O ARG A 9 17.233 1.516 27.552 1.00 0.00 O ATOM 146 CB ARG A 9 17.740 -0.987 26.216 1.00 0.00 C ATOM 147 CG ARG A 9 18.839 -0.768 27.258 1.00 0.00 C ATOM 148 CD ARG A 9 20.111 -1.531 26.883 1.00 0.00 C ATOM 149 NE ARG A 9 21.253 -0.595 26.789 1.00 0.00 N ATOM 150 CZ ARG A 9 22.542 -0.952 26.977 1.00 0.00 C ATOM 151 NH1 ARG A 9 22.862 -2.230 27.271 1.00 0.00 N ATOM 152 NH2 ARG A 9 23.483 -0.033 26.869 1.00 0.00 N ATOM 0 H ARG A 9 15.450 0.879 25.585 1.00 0.00 H new ATOM 0 HA ARG A 9 15.911 -1.455 27.234 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.721 -2.035 25.917 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.961 -0.405 25.322 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.060 0.296 27.340 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.488 -1.097 28.236 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.319 -2.297 27.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.971 -2.043 25.931 1.00 0.00 H new ATOM 0 HE ARG A 9 21.054 0.381 26.568 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.128 -2.934 27.353 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.838 -2.492 27.412 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.232 0.930 26.647 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.461 -0.286 27.008 1.00 0.00 H new ATOM 165 N ILE A 10 15.940 0.312 28.964 1.00 0.00 N ATOM 166 CA ILE A 10 16.027 1.279 30.045 1.00 0.00 C ATOM 167 C ILE A 10 16.247 0.540 31.367 1.00 0.00 C ATOM 168 O ILE A 10 15.790 -0.589 31.535 1.00 0.00 O ATOM 169 CB ILE A 10 14.800 2.192 30.048 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.211 2.323 28.642 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.132 3.555 30.659 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.139 3.414 28.595 1.00 0.00 C ATOM 0 H ILE A 10 15.379 -0.514 29.174 1.00 0.00 H new ATOM 0 HA ILE A 10 16.884 1.937 29.900 1.00 0.00 H new ATOM 0 HB ILE A 10 14.036 1.735 30.676 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.004 2.557 27.932 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.779 1.371 28.335 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.242 4.185 30.649 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.470 3.421 31.687 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.921 4.032 30.077 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.737 3.486 27.584 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.336 3.165 29.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.580 4.370 28.879 1.00 0.00 H new ATOM 184 N ARG A 11 16.947 1.209 32.272 1.00 0.00 N ATOM 185 CA ARG A 11 17.232 0.630 33.574 1.00 0.00 C ATOM 186 C ARG A 11 17.999 -0.684 33.414 1.00 0.00 C ATOM 187 O ARG A 11 19.225 -0.706 33.501 1.00 0.00 O ATOM 188 CB ARG A 11 15.943 0.369 34.356 1.00 0.00 C ATOM 189 CG ARG A 11 15.504 1.619 35.122 1.00 0.00 C ATOM 190 CD ARG A 11 14.273 2.255 34.473 1.00 0.00 C ATOM 191 NE ARG A 11 13.507 3.019 35.482 1.00 0.00 N ATOM 192 CZ ARG A 11 12.319 3.614 35.240 1.00 0.00 C ATOM 193 NH1 ARG A 11 11.751 3.538 34.018 1.00 0.00 N ATOM 194 NH2 ARG A 11 11.722 4.272 36.216 1.00 0.00 N ATOM 0 H ARG A 11 17.325 2.146 32.129 1.00 0.00 H new ATOM 0 HA ARG A 11 17.840 1.345 34.128 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.153 0.062 33.670 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.097 -0.454 35.054 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.280 1.356 36.156 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.321 2.341 35.146 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.580 2.915 33.661 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.642 1.482 34.035 1.00 0.00 H new ATOM 0 HE ARG A 11 13.901 3.102 36.419 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.219 3.028 33.269 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.854 3.990 33.844 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.158 4.326 37.136 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.824 4.727 36.050 1.00 0.00 H new ATOM 207 N GLY A 12 17.243 -1.748 33.183 1.00 0.00 N ATOM 208 CA GLY A 12 17.836 -3.063 33.010 1.00 0.00 C ATOM 209 C GLY A 12 16.853 -4.023 32.337 1.00 0.00 C ATOM 210 O GLY A 12 16.936 -5.236 32.527 1.00 0.00 O ATOM 0 H GLY A 12 16.226 -1.726 33.112 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.741 -2.982 32.407 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.134 -3.462 33.980 1.00 0.00 H new ATOM 214 N VAL A 13 15.946 -3.445 31.564 1.00 0.00 N ATOM 215 CA VAL A 13 14.949 -4.234 30.861 1.00 0.00 C ATOM 216 C VAL A 13 15.072 -3.981 29.357 1.00 0.00 C ATOM 217 O VAL A 13 14.986 -2.840 28.906 1.00 0.00 O ATOM 218 CB VAL A 13 13.554 -3.921 31.407 1.00 0.00 C ATOM 219 CG1 VAL A 13 12.501 -4.835 30.778 1.00 0.00 C ATOM 220 CG2 VAL A 13 13.528 -4.024 32.934 1.00 0.00 C ATOM 0 H VAL A 13 15.881 -2.439 31.409 1.00 0.00 H new ATOM 0 HA VAL A 13 15.118 -5.298 31.027 1.00 0.00 H new ATOM 0 HB VAL A 13 13.310 -2.894 31.136 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.519 -4.591 31.183 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.493 -4.692 29.698 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.739 -5.874 31.004 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.526 -3.797 33.297 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.803 -5.035 33.235 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.237 -3.314 33.359 1.00 0.00 H new ATOM 230 N LEU A 14 15.271 -5.065 28.622 1.00 0.00 N ATOM 231 CA LEU A 14 15.407 -4.976 27.178 1.00 0.00 C ATOM 232 C LEU A 14 14.089 -5.388 26.519 1.00 0.00 C ATOM 233 O LEU A 14 13.682 -6.545 26.608 1.00 0.00 O ATOM 234 CB LEU A 14 16.613 -5.788 26.702 1.00 0.00 C ATOM 235 CG LEU A 14 16.861 -5.798 25.192 1.00 0.00 C ATOM 236 CD1 LEU A 14 16.285 -4.544 24.533 1.00 0.00 C ATOM 237 CD2 LEU A 14 18.349 -5.977 24.882 1.00 0.00 C ATOM 0 H LEU A 14 15.341 -6.010 28.999 1.00 0.00 H new ATOM 0 HA LEU A 14 15.606 -3.947 26.877 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.505 -5.399 27.194 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.487 -6.818 27.036 1.00 0.00 H new ATOM 0 HG LEU A 14 16.338 -6.654 24.766 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.475 -4.577 23.460 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.210 -4.501 24.710 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.758 -3.659 24.959 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.498 -5.981 23.802 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.914 -5.156 25.323 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.696 -6.922 25.299 1.00 0.00 H new ATOM 249 N VAL A 15 13.458 -4.418 25.874 1.00 0.00 N ATOM 250 CA VAL A 15 12.195 -4.666 25.200 1.00 0.00 C ATOM 251 C VAL A 15 12.380 -4.481 23.693 1.00 0.00 C ATOM 252 O VAL A 15 12.227 -3.375 23.176 1.00 0.00 O ATOM 253 CB VAL A 15 11.105 -3.763 25.784 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.712 -4.282 25.422 1.00 0.00 C ATOM 255 CG2 VAL A 15 11.262 -3.624 27.299 1.00 0.00 C ATOM 0 H VAL A 15 13.798 -3.459 25.804 1.00 0.00 H new ATOM 0 HA VAL A 15 11.870 -5.694 25.363 1.00 0.00 H new ATOM 0 HB VAL A 15 11.218 -2.772 25.344 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.956 -3.623 25.849 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.603 -4.305 24.338 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.583 -5.288 25.821 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.475 -2.978 27.689 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.188 -4.607 27.764 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.235 -3.188 27.525 1.00 0.00 H new ATOM 265 N ARG A 16 12.707 -5.581 23.030 1.00 0.00 N ATOM 266 CA ARG A 16 12.915 -5.554 21.592 1.00 0.00 C ATOM 267 C ARG A 16 11.628 -5.943 20.863 1.00 0.00 C ATOM 268 O ARG A 16 11.139 -7.062 21.013 1.00 0.00 O ATOM 269 CB ARG A 16 14.036 -6.510 21.180 1.00 0.00 C ATOM 270 CG ARG A 16 15.336 -6.180 21.917 1.00 0.00 C ATOM 271 CD ARG A 16 16.499 -7.015 21.377 1.00 0.00 C ATOM 272 NE ARG A 16 16.038 -8.388 21.072 1.00 0.00 N ATOM 273 CZ ARG A 16 15.989 -9.388 21.977 1.00 0.00 C ATOM 274 NH1 ARG A 16 16.373 -9.177 23.253 1.00 0.00 N ATOM 275 NH2 ARG A 16 15.560 -10.577 21.594 1.00 0.00 N ATOM 0 H ARG A 16 12.833 -6.496 23.462 1.00 0.00 H new ATOM 0 HA ARG A 16 13.200 -4.539 21.317 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.741 -7.537 21.397 1.00 0.00 H new ATOM 0 HB3 ARG A 16 14.197 -6.445 20.104 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.562 -5.120 21.806 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.212 -6.369 22.983 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.904 -6.551 20.478 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.305 -7.048 22.110 1.00 0.00 H new ATOM 0 HE ARG A 16 15.739 -8.591 20.118 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.704 -8.256 23.540 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.333 -9.939 23.930 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.272 -10.728 20.627 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.517 -11.344 22.265 1.00 0.00 H new ATOM 288 N TYR A 17 11.115 -4.998 20.088 1.00 0.00 N ATOM 289 CA TYR A 17 9.895 -5.229 19.334 1.00 0.00 C ATOM 290 C TYR A 17 10.181 -5.292 17.833 1.00 0.00 C ATOM 291 O TYR A 17 11.191 -4.767 17.367 1.00 0.00 O ATOM 292 CB TYR A 17 8.990 -4.028 19.619 1.00 0.00 C ATOM 293 CG TYR A 17 7.495 -4.351 19.576 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.860 -4.831 20.703 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.782 -4.162 18.409 1.00 0.00 C ATOM 296 CE1 TYR A 17 5.453 -5.135 20.662 1.00 0.00 C ATOM 297 CE2 TYR A 17 5.375 -4.465 18.369 1.00 0.00 C ATOM 298 CZ TYR A 17 4.780 -4.937 19.497 1.00 0.00 C ATOM 299 OH TYR A 17 3.451 -5.224 19.458 1.00 0.00 O ATOM 0 H TYR A 17 11.522 -4.071 19.966 1.00 0.00 H new ATOM 0 HA TYR A 17 9.438 -6.175 19.624 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.236 -3.626 20.602 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.203 -3.245 18.891 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.418 -4.979 21.616 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.279 -3.787 17.527 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.944 -5.512 21.537 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.805 -4.321 17.463 1.00 0.00 H new ATOM 0 HH TYR A 17 3.101 -5.033 18.563 1.00 0.00 H new ATOM 309 N ARG A 18 9.274 -5.940 17.116 1.00 0.00 N ATOM 310 CA ARG A 18 9.416 -6.078 15.677 1.00 0.00 C ATOM 311 C ARG A 18 8.042 -6.227 15.020 1.00 0.00 C ATOM 312 O ARG A 18 7.567 -7.343 14.811 1.00 0.00 O ATOM 313 CB ARG A 18 10.277 -7.292 15.323 1.00 0.00 C ATOM 314 CG ARG A 18 9.817 -8.534 16.090 1.00 0.00 C ATOM 315 CD ARG A 18 10.115 -9.809 15.299 1.00 0.00 C ATOM 316 NE ARG A 18 10.927 -10.735 16.119 1.00 0.00 N ATOM 317 CZ ARG A 18 11.485 -11.871 15.650 1.00 0.00 C ATOM 318 NH1 ARG A 18 11.324 -12.231 14.359 1.00 0.00 N ATOM 319 NH2 ARG A 18 12.191 -12.624 16.472 1.00 0.00 N ATOM 0 H ARG A 18 8.438 -6.375 17.506 1.00 0.00 H new ATOM 0 HA ARG A 18 9.905 -5.178 15.304 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.222 -7.481 14.251 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.321 -7.082 15.556 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.319 -8.576 17.056 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.747 -8.467 16.289 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.182 -10.292 15.006 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.647 -9.561 14.381 1.00 0.00 H new ATOM 0 HE ARG A 18 11.074 -10.500 17.101 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.777 -11.643 13.730 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.749 -13.091 14.013 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.308 -12.344 17.446 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.619 -13.486 16.134 1.00 0.00 H new ATOM 332 N ARG A 19 7.442 -5.087 14.712 1.00 0.00 N ATOM 333 CA ARG A 19 6.132 -5.076 14.083 1.00 0.00 C ATOM 334 C ARG A 19 6.275 -5.006 12.561 1.00 0.00 C ATOM 335 O ARG A 19 7.261 -4.476 12.050 1.00 0.00 O ATOM 336 CB ARG A 19 5.299 -3.887 14.566 1.00 0.00 C ATOM 337 CG ARG A 19 3.803 -4.201 14.494 1.00 0.00 C ATOM 338 CD ARG A 19 3.206 -3.727 13.168 1.00 0.00 C ATOM 339 NE ARG A 19 1.848 -3.182 13.390 1.00 0.00 N ATOM 340 CZ ARG A 19 0.781 -3.930 13.740 1.00 0.00 C ATOM 341 NH1 ARG A 19 0.904 -5.263 13.911 1.00 0.00 N ATOM 342 NH2 ARG A 19 -0.387 -3.338 13.913 1.00 0.00 N ATOM 0 H ARG A 19 7.839 -4.164 14.886 1.00 0.00 H new ATOM 0 HA ARG A 19 5.622 -5.998 14.361 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.573 -3.639 15.591 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.520 -3.011 13.956 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.647 -5.274 14.604 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.286 -3.718 15.323 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.845 -2.964 12.724 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.163 -4.556 12.462 1.00 0.00 H new ATOM 0 HE ARG A 19 1.710 -2.178 13.271 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.809 -5.713 13.776 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.092 -5.820 14.176 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.472 -2.330 13.782 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.204 -3.889 14.178 1.00 0.00 H new ATOM 355 N CYS A 20 5.277 -5.548 11.879 1.00 0.00 N ATOM 356 CA CYS A 20 5.279 -5.553 10.426 1.00 0.00 C ATOM 357 C CYS A 20 3.827 -5.541 9.944 1.00 0.00 C ATOM 358 O CYS A 20 2.970 -6.205 10.525 1.00 0.00 O ATOM 359 CB CYS A 20 6.056 -6.745 9.866 1.00 0.00 C ATOM 360 SG CYS A 20 7.809 -6.832 10.386 1.00 0.00 S ATOM 0 H CYS A 20 4.461 -5.987 12.306 1.00 0.00 H new ATOM 0 HA CYS A 20 5.791 -4.664 10.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.555 -7.663 10.172 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.016 -6.708 8.777 1.00 0.00 H new ATOM 365 N TRP A 21 3.595 -4.778 8.885 1.00 0.00 N ATOM 366 CA TRP A 21 2.262 -4.671 8.318 1.00 0.00 C ATOM 367 C TRP A 21 2.406 -4.410 6.817 1.00 0.00 C ATOM 368 O TRP A 21 1.651 -4.955 6.014 1.00 0.00 O ATOM 369 CB TRP A 21 1.445 -3.595 9.036 1.00 0.00 C ATOM 370 CG TRP A 21 2.206 -2.288 9.268 1.00 0.00 C ATOM 371 CD1 TRP A 21 2.653 -1.788 10.428 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.594 -1.328 8.262 1.00 0.00 C ATOM 373 NE1 TRP A 21 3.298 -0.582 10.245 1.00 0.00 N ATOM 374 CE2 TRP A 21 3.261 -0.293 8.885 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.388 -1.335 6.871 1.00 0.00 C ATOM 376 CZ2 TRP A 21 3.776 0.812 8.197 1.00 0.00 C ATOM 377 CZ3 TRP A 21 2.909 -0.224 6.198 1.00 0.00 C ATOM 378 CH2 TRP A 21 3.583 0.826 6.810 1.00 0.00 C ATOM 0 H TRP A 21 4.308 -4.228 8.405 1.00 0.00 H new ATOM 0 HA TRP A 21 1.708 -5.599 8.459 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.549 -3.383 8.452 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.113 -3.986 9.998 1.00 0.00 H new ATOM 0 HD1 TRP A 21 2.524 -2.269 11.386 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.724 -0.008 10.973 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.869 -2.134 6.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.294 1.610 8.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.778 -0.179 5.127 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.956 1.649 6.219 1.00 0.00 H new ATOM 390 N ARG B 31 8.882 -0.429 3.021 1.00 0.00 N ATOM 391 CA ARG B 31 9.514 0.463 3.978 1.00 0.00 C ATOM 392 C ARG B 31 10.061 -0.334 5.164 1.00 0.00 C ATOM 393 O ARG B 31 9.683 -1.486 5.371 1.00 0.00 O ATOM 394 CB ARG B 31 8.524 1.511 4.490 1.00 0.00 C ATOM 395 CG ARG B 31 9.242 2.814 4.849 1.00 0.00 C ATOM 396 CD ARG B 31 8.819 3.949 3.915 1.00 0.00 C ATOM 397 NE ARG B 31 7.383 4.253 4.106 1.00 0.00 N ATOM 398 CZ ARG B 31 6.739 5.276 3.506 1.00 0.00 C ATOM 399 NH1 ARG B 31 7.400 6.104 2.669 1.00 0.00 N ATOM 400 NH2 ARG B 31 5.454 5.455 3.749 1.00 0.00 N ATOM 0 HA ARG B 31 10.333 0.971 3.468 1.00 0.00 H new ATOM 0 HB2 ARG B 31 7.769 1.706 3.729 1.00 0.00 H new ATOM 0 HB3 ARG B 31 8.002 1.126 5.366 1.00 0.00 H new ATOM 0 HG2 ARG B 31 9.017 3.085 5.881 1.00 0.00 H new ATOM 0 HG3 ARG B 31 10.320 2.669 4.785 1.00 0.00 H new ATOM 0 HD2 ARG B 31 9.417 4.838 4.115 1.00 0.00 H new ATOM 0 HD3 ARG B 31 9.005 3.667 2.879 1.00 0.00 H new ATOM 0 HE ARG B 31 6.846 3.651 4.731 1.00 0.00 H new ATOM 0 HH11 ARG B 31 8.393 5.958 2.486 1.00 0.00 H new ATOM 0 HH12 ARG B 31 6.906 6.875 2.219 1.00 0.00 H new ATOM 0 HH21 ARG B 31 4.962 4.825 4.382 1.00 0.00 H new ATOM 0 HH22 ARG B 31 4.953 6.224 3.303 1.00 0.00 H new ATOM 413 N TRP B 32 10.944 0.312 5.912 1.00 0.00 N ATOM 414 CA TRP B 32 11.548 -0.322 7.072 1.00 0.00 C ATOM 415 C TRP B 32 11.792 0.759 8.127 1.00 0.00 C ATOM 416 O TRP B 32 12.771 1.500 8.047 1.00 0.00 O ATOM 417 CB TRP B 32 12.820 -1.077 6.684 1.00 0.00 C ATOM 418 CG TRP B 32 12.590 -2.550 6.340 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.310 -3.084 5.143 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.631 -3.664 7.257 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.168 -4.454 5.221 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.369 -4.818 6.548 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.880 -3.695 8.640 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.332 -6.088 7.136 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.840 -4.971 9.214 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.578 -6.143 8.513 1.00 0.00 C ATOM 0 H TRP B 32 11.255 1.267 5.737 1.00 0.00 H new ATOM 0 HA TRP B 32 10.881 -1.074 7.492 1.00 0.00 H new ATOM 0 HB2 TRP B 32 13.277 -0.582 5.827 1.00 0.00 H new ATOM 0 HB3 TRP B 32 13.533 -1.014 7.506 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.208 -2.513 4.232 1.00 0.00 H new ATOM 0 HE1 TRP B 32 11.955 -5.084 4.448 1.00 0.00 H new ATOM 0 HE3 TRP B 32 13.086 -2.804 9.215 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.125 -6.977 6.559 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.025 -5.051 10.275 1.00 0.00 H new ATOM 0 HH2 TRP B 32 12.564 -7.092 9.029 1.00 0.00 H new ATOM 437 N CYS B 33 10.886 0.814 9.093 1.00 0.00 N ATOM 438 CA CYS B 33 10.991 1.791 10.163 1.00 0.00 C ATOM 439 C CYS B 33 11.817 1.177 11.295 1.00 0.00 C ATOM 440 O CYS B 33 11.980 -0.041 11.359 1.00 0.00 O ATOM 441 CB CYS B 33 9.614 2.252 10.645 1.00 0.00 C ATOM 442 SG CYS B 33 8.947 3.717 9.775 1.00 0.00 S ATOM 0 H CYS B 33 10.076 0.197 9.157 1.00 0.00 H new ATOM 0 HA CYS B 33 11.492 2.686 9.794 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.910 1.428 10.531 1.00 0.00 H new ATOM 0 HB3 CYS B 33 9.674 2.475 11.710 1.00 0.00 H new ATOM 447 N VAL B 34 12.315 2.048 12.160 1.00 0.00 N ATOM 448 CA VAL B 34 13.120 1.606 13.287 1.00 0.00 C ATOM 449 C VAL B 34 12.943 2.585 14.449 1.00 0.00 C ATOM 450 O VAL B 34 13.260 3.767 14.323 1.00 0.00 O ATOM 451 CB VAL B 34 14.579 1.446 12.857 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.702 0.469 11.686 1.00 0.00 C ATOM 453 CG2 VAL B 34 15.200 2.800 12.508 1.00 0.00 C ATOM 0 H VAL B 34 12.177 3.057 12.104 1.00 0.00 H new ATOM 0 HA VAL B 34 12.788 0.627 13.633 1.00 0.00 H new ATOM 0 HB VAL B 34 15.132 1.031 13.699 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.750 0.374 11.400 1.00 0.00 H new ATOM 0 HG12 VAL B 34 14.317 -0.506 11.984 1.00 0.00 H new ATOM 0 HG13 VAL B 34 14.127 0.843 10.839 1.00 0.00 H new ATOM 0 HG21 VAL B 34 16.237 2.657 12.206 1.00 0.00 H new ATOM 0 HG22 VAL B 34 14.643 3.256 11.689 1.00 0.00 H new ATOM 0 HG23 VAL B 34 15.163 3.453 13.380 1.00 0.00 H new ATOM 463 N TYR B 35 12.439 2.057 15.555 1.00 0.00 N ATOM 464 CA TYR B 35 12.216 2.870 16.738 1.00 0.00 C ATOM 465 C TYR B 35 12.776 2.185 17.987 1.00 0.00 C ATOM 466 O TYR B 35 12.232 1.183 18.446 1.00 0.00 O ATOM 467 CB TYR B 35 10.699 3.001 16.881 1.00 0.00 C ATOM 468 CG TYR B 35 10.246 4.309 17.533 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.674 5.518 17.025 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.409 4.279 18.630 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.248 6.749 17.639 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.982 5.510 19.244 1.00 0.00 C ATOM 473 CZ TYR B 35 9.423 6.684 18.718 1.00 0.00 C ATOM 474 OH TYR B 35 9.020 7.847 19.298 1.00 0.00 O ATOM 0 H TYR B 35 12.179 1.076 15.656 1.00 0.00 H new ATOM 0 HA TYR B 35 12.711 3.836 16.638 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.243 2.922 15.894 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.326 2.164 17.472 1.00 0.00 H new ATOM 0 HD1 TYR B 35 11.329 5.541 16.166 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.074 3.332 19.028 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.576 7.702 17.251 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.327 5.501 20.102 1.00 0.00 H new ATOM 0 HH TYR B 35 8.433 7.648 20.057 1.00 0.00 H new ATOM 484 N ALA B 36 13.857 2.755 18.500 1.00 0.00 N ATOM 485 CA ALA B 36 14.497 2.212 19.686 1.00 0.00 C ATOM 486 C ALA B 36 14.637 3.316 20.736 1.00 0.00 C ATOM 487 O ALA B 36 14.847 4.479 20.394 1.00 0.00 O ATOM 488 CB ALA B 36 15.845 1.597 19.304 1.00 0.00 C ATOM 0 H ALA B 36 14.305 3.587 18.116 1.00 0.00 H new ATOM 0 HA ALA B 36 13.888 1.419 20.120 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.325 1.190 20.194 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.688 0.798 18.579 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.484 2.364 18.866 1.00 0.00 H new ATOM 494 N TYR B 37 14.514 2.914 21.992 1.00 0.00 N ATOM 495 CA TYR B 37 14.624 3.855 23.094 1.00 0.00 C ATOM 496 C TYR B 37 15.565 3.323 24.177 1.00 0.00 C ATOM 497 O TYR B 37 15.114 2.788 25.188 1.00 0.00 O ATOM 498 CB TYR B 37 13.216 3.986 23.678 1.00 0.00 C ATOM 499 CG TYR B 37 13.030 5.204 24.585 1.00 0.00 C ATOM 500 CD1 TYR B 37 13.464 5.163 25.894 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.428 6.345 24.094 1.00 0.00 C ATOM 502 CE1 TYR B 37 13.289 6.309 26.748 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.253 7.492 24.947 1.00 0.00 C ATOM 504 CZ TYR B 37 12.692 7.417 26.232 1.00 0.00 C ATOM 505 OH TYR B 37 12.527 8.500 27.038 1.00 0.00 O ATOM 0 H TYR B 37 14.339 1.949 22.272 1.00 0.00 H new ATOM 0 HA TYR B 37 15.023 4.808 22.747 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.498 4.042 22.860 1.00 0.00 H new ATOM 0 HB3 TYR B 37 12.983 3.085 24.245 1.00 0.00 H new ATOM 0 HD1 TYR B 37 13.935 4.271 26.278 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.088 6.378 23.069 1.00 0.00 H new ATOM 0 HE1 TYR B 37 13.624 6.289 27.775 1.00 0.00 H new ATOM 0 HE2 TYR B 37 11.784 8.391 24.575 1.00 0.00 H new ATOM 0 HH TYR B 37 12.887 8.303 27.928 1.00 0.00 H new ATOM 515 N VAL B 38 16.856 3.490 23.928 1.00 0.00 N ATOM 516 CA VAL B 38 17.865 3.034 24.869 1.00 0.00 C ATOM 517 C VAL B 38 18.326 4.214 25.727 1.00 0.00 C ATOM 518 O VAL B 38 18.475 5.328 25.227 1.00 0.00 O ATOM 519 CB VAL B 38 19.012 2.356 24.118 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.136 1.959 25.078 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.511 1.144 23.330 1.00 0.00 C ATOM 0 H VAL B 38 17.226 3.935 23.088 1.00 0.00 H new ATOM 0 HA VAL B 38 17.449 2.285 25.543 1.00 0.00 H new ATOM 0 HB VAL B 38 19.417 3.074 23.405 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.939 1.479 24.519 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.521 2.849 25.575 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.749 1.266 25.825 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.346 0.680 22.805 1.00 0.00 H new ATOM 0 HG22 VAL B 38 18.068 0.422 24.016 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.761 1.465 22.607 1.00 0.00 H new ATOM 531 N ARG B 39 18.540 3.929 27.003 1.00 0.00 N ATOM 532 CA ARG B 39 18.982 4.953 27.934 1.00 0.00 C ATOM 533 C ARG B 39 20.008 4.375 28.911 1.00 0.00 C ATOM 534 O ARG B 39 19.824 3.275 29.430 1.00 0.00 O ATOM 535 CB ARG B 39 17.803 5.526 28.723 1.00 0.00 C ATOM 536 CG ARG B 39 18.140 6.908 29.287 1.00 0.00 C ATOM 537 CD ARG B 39 17.051 7.388 30.249 1.00 0.00 C ATOM 538 NE ARG B 39 17.621 7.583 31.601 1.00 0.00 N ATOM 539 CZ ARG B 39 17.117 8.435 32.519 1.00 0.00 C ATOM 540 NH1 ARG B 39 16.025 9.178 32.238 1.00 0.00 N ATOM 541 NH2 ARG B 39 17.706 8.529 33.696 1.00 0.00 N ATOM 0 H ARG B 39 18.416 3.004 27.414 1.00 0.00 H new ATOM 0 HA ARG B 39 19.439 5.754 27.353 1.00 0.00 H new ATOM 0 HB2 ARG B 39 16.928 5.597 28.077 1.00 0.00 H new ATOM 0 HB3 ARG B 39 17.543 4.850 29.538 1.00 0.00 H new ATOM 0 HG2 ARG B 39 19.098 6.869 29.806 1.00 0.00 H new ATOM 0 HG3 ARG B 39 18.249 7.621 28.470 1.00 0.00 H new ATOM 0 HD2 ARG B 39 16.621 8.322 29.888 1.00 0.00 H new ATOM 0 HD3 ARG B 39 16.242 6.659 30.288 1.00 0.00 H new ATOM 0 HE ARG B 39 18.446 7.040 31.855 1.00 0.00 H new ATOM 0 HH11 ARG B 39 15.574 9.098 31.326 1.00 0.00 H new ATOM 0 HH12 ARG B 39 15.651 9.819 32.937 1.00 0.00 H new ATOM 0 HH21 ARG B 39 18.529 7.963 33.901 1.00 0.00 H new ATOM 0 HH22 ARG B 39 17.338 9.168 34.401 1.00 0.00 H new ATOM 554 N ILE B 40 21.065 5.142 29.133 1.00 0.00 N ATOM 555 CA ILE B 40 22.119 4.720 30.039 1.00 0.00 C ATOM 556 C ILE B 40 22.756 5.953 30.683 1.00 0.00 C ATOM 557 O ILE B 40 22.687 7.051 30.133 1.00 0.00 O ATOM 558 CB ILE B 40 23.121 3.819 29.312 1.00 0.00 C ATOM 559 CG1 ILE B 40 22.564 2.404 29.145 1.00 0.00 C ATOM 560 CG2 ILE B 40 24.476 3.822 30.022 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.636 1.354 29.444 1.00 0.00 C ATOM 0 H ILE B 40 21.214 6.054 28.701 1.00 0.00 H new ATOM 0 HA ILE B 40 21.708 4.115 30.847 1.00 0.00 H new ATOM 0 HB ILE B 40 23.281 4.222 28.312 1.00 0.00 H new ATOM 0 HG12 ILE B 40 21.715 2.262 29.813 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.195 2.272 28.128 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.169 3.174 29.485 1.00 0.00 H new ATOM 0 HG22 ILE B 40 24.872 4.837 30.046 1.00 0.00 H new ATOM 0 HG23 ILE B 40 24.353 3.457 31.042 1.00 0.00 H new ATOM 0 HD11 ILE B 40 23.214 0.357 29.318 1.00 0.00 H new ATOM 0 HD12 ILE B 40 24.473 1.483 28.758 1.00 0.00 H new ATOM 0 HD13 ILE B 40 23.986 1.473 30.470 1.00 0.00 H new ATOM 573 N ARG B 41 23.362 5.730 31.840 1.00 0.00 N ATOM 574 CA ARG B 41 24.011 6.809 32.565 1.00 0.00 C ATOM 575 C ARG B 41 23.027 7.957 32.801 1.00 0.00 C ATOM 576 O ARG B 41 22.421 8.051 33.867 1.00 0.00 O ATOM 577 CB ARG B 41 25.225 7.336 31.798 1.00 0.00 C ATOM 578 CG ARG B 41 26.364 6.314 31.805 1.00 0.00 C ATOM 579 CD ARG B 41 27.177 6.407 33.098 1.00 0.00 C ATOM 580 NE ARG B 41 27.660 7.792 33.294 1.00 0.00 N ATOM 581 CZ ARG B 41 28.326 8.213 34.390 1.00 0.00 C ATOM 582 NH1 ARG B 41 28.593 7.358 35.400 1.00 0.00 N ATOM 583 NH2 ARG B 41 28.711 9.473 34.460 1.00 0.00 N ATOM 0 H ARG B 41 23.417 4.818 32.293 1.00 0.00 H new ATOM 0 HA ARG B 41 24.346 6.411 33.523 1.00 0.00 H new ATOM 0 HB2 ARG B 41 24.940 7.562 30.770 1.00 0.00 H new ATOM 0 HB3 ARG B 41 25.566 8.269 32.247 1.00 0.00 H new ATOM 0 HG2 ARG B 41 25.956 5.309 31.699 1.00 0.00 H new ATOM 0 HG3 ARG B 41 27.016 6.485 30.948 1.00 0.00 H new ATOM 0 HD2 ARG B 41 26.563 6.104 33.946 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.023 5.721 33.056 1.00 0.00 H new ATOM 0 HE ARG B 41 27.478 8.471 32.555 1.00 0.00 H new ATOM 0 HH11 ARG B 41 28.291 6.386 35.338 1.00 0.00 H new ATOM 0 HH12 ARG B 41 29.097 7.684 36.225 1.00 0.00 H new ATOM 0 HH21 ARG B 41 28.504 10.113 33.693 1.00 0.00 H new ATOM 0 HH22 ARG B 41 29.215 9.807 35.281 1.00 0.00 H new ATOM 596 N GLY B 42 22.898 8.800 31.788 1.00 0.00 N ATOM 597 CA GLY B 42 21.998 9.938 31.871 1.00 0.00 C ATOM 598 C GLY B 42 21.723 10.522 30.484 1.00 0.00 C ATOM 599 O GLY B 42 21.438 11.712 30.353 1.00 0.00 O ATOM 0 H GLY B 42 23.402 8.718 30.905 1.00 0.00 H new ATOM 0 HA2 GLY B 42 21.060 9.631 32.333 1.00 0.00 H new ATOM 0 HA3 GLY B 42 22.433 10.704 32.512 1.00 0.00 H new ATOM 603 N VAL B 43 21.817 9.658 29.484 1.00 0.00 N ATOM 604 CA VAL B 43 21.581 10.073 28.112 1.00 0.00 C ATOM 605 C VAL B 43 20.623 9.086 27.442 1.00 0.00 C ATOM 606 O VAL B 43 20.858 7.879 27.458 1.00 0.00 O ATOM 607 CB VAL B 43 22.913 10.209 27.370 1.00 0.00 C ATOM 608 CG1 VAL B 43 22.829 11.287 26.287 1.00 0.00 C ATOM 609 CG2 VAL B 43 24.056 10.500 28.345 1.00 0.00 C ATOM 0 H VAL B 43 22.053 8.672 29.597 1.00 0.00 H new ATOM 0 HA VAL B 43 21.107 11.054 28.087 1.00 0.00 H new ATOM 0 HB VAL B 43 23.123 9.258 26.881 1.00 0.00 H new ATOM 0 HG11 VAL B 43 23.788 11.364 25.775 1.00 0.00 H new ATOM 0 HG12 VAL B 43 22.054 11.021 25.568 1.00 0.00 H new ATOM 0 HG13 VAL B 43 22.585 12.245 26.746 1.00 0.00 H new ATOM 0 HG21 VAL B 43 24.991 10.592 27.792 1.00 0.00 H new ATOM 0 HG22 VAL B 43 23.854 11.431 28.875 1.00 0.00 H new ATOM 0 HG23 VAL B 43 24.138 9.684 29.063 1.00 0.00 H new ATOM 619 N LEU B 44 19.563 9.637 26.869 1.00 0.00 N ATOM 620 CA LEU B 44 18.567 8.820 26.196 1.00 0.00 C ATOM 621 C LEU B 44 18.810 8.870 24.686 1.00 0.00 C ATOM 622 O LEU B 44 18.713 9.932 24.073 1.00 0.00 O ATOM 623 CB LEU B 44 17.157 9.248 26.606 1.00 0.00 C ATOM 624 CG LEU B 44 16.066 9.063 25.549 1.00 0.00 C ATOM 625 CD1 LEU B 44 15.932 7.592 25.150 1.00 0.00 C ATOM 626 CD2 LEU B 44 14.736 9.651 26.025 1.00 0.00 C ATOM 0 H LEU B 44 19.372 10.639 26.857 1.00 0.00 H new ATOM 0 HA LEU B 44 18.660 7.778 26.501 1.00 0.00 H new ATOM 0 HB2 LEU B 44 16.872 8.686 27.496 1.00 0.00 H new ATOM 0 HB3 LEU B 44 17.186 10.300 26.889 1.00 0.00 H new ATOM 0 HG LEU B 44 16.360 9.613 24.655 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.150 7.489 24.398 1.00 0.00 H new ATOM 0 HD12 LEU B 44 16.878 7.238 24.740 1.00 0.00 H new ATOM 0 HD13 LEU B 44 15.672 6.999 26.027 1.00 0.00 H new ATOM 0 HD21 LEU B 44 13.978 9.506 25.255 1.00 0.00 H new ATOM 0 HD22 LEU B 44 14.424 9.150 26.941 1.00 0.00 H new ATOM 0 HD23 LEU B 44 14.858 10.717 26.218 1.00 0.00 H new ATOM 638 N VAL B 45 19.122 7.708 24.130 1.00 0.00 N ATOM 639 CA VAL B 45 19.379 7.606 22.704 1.00 0.00 C ATOM 640 C VAL B 45 18.146 7.027 22.008 1.00 0.00 C ATOM 641 O VAL B 45 17.890 5.826 22.087 1.00 0.00 O ATOM 642 CB VAL B 45 20.646 6.783 22.459 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.232 7.079 21.077 1.00 0.00 C ATOM 644 CG2 VAL B 45 21.681 7.029 23.558 1.00 0.00 C ATOM 0 H VAL B 45 19.202 6.829 24.642 1.00 0.00 H new ATOM 0 HA VAL B 45 19.560 8.592 22.277 1.00 0.00 H new ATOM 0 HB VAL B 45 20.372 5.728 22.488 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.131 6.482 20.928 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.499 6.829 20.310 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.484 8.137 21.008 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.571 6.432 23.360 1.00 0.00 H new ATOM 0 HG22 VAL B 45 21.949 8.085 23.576 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.261 6.745 24.523 1.00 0.00 H new ATOM 654 N ARG B 46 17.414 7.908 21.341 1.00 0.00 N ATOM 655 CA ARG B 46 16.214 7.499 20.632 1.00 0.00 C ATOM 656 C ARG B 46 16.482 7.437 19.127 1.00 0.00 C ATOM 657 O ARG B 46 16.807 8.449 18.508 1.00 0.00 O ATOM 658 CB ARG B 46 15.060 8.468 20.897 1.00 0.00 C ATOM 659 CG ARG B 46 14.856 8.680 22.399 1.00 0.00 C ATOM 660 CD ARG B 46 13.762 9.716 22.663 1.00 0.00 C ATOM 661 NE ARG B 46 14.371 11.031 22.964 1.00 0.00 N ATOM 662 CZ ARG B 46 13.664 12.153 23.215 1.00 0.00 C ATOM 663 NH1 ARG B 46 12.314 12.129 23.204 1.00 0.00 N ATOM 664 NH2 ARG B 46 14.312 13.274 23.472 1.00 0.00 N ATOM 0 H ARG B 46 17.629 8.903 21.277 1.00 0.00 H new ATOM 0 HA ARG B 46 15.935 6.510 20.996 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.265 9.424 20.416 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.144 8.078 20.453 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.588 7.734 22.870 1.00 0.00 H new ATOM 0 HG3 ARG B 46 15.790 9.009 22.854 1.00 0.00 H new ATOM 0 HD2 ARG B 46 13.110 9.798 21.793 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.140 9.395 23.498 1.00 0.00 H new ATOM 0 HE ARG B 46 15.389 11.093 22.983 1.00 0.00 H new ATOM 0 HH11 ARG B 46 11.821 11.259 23.005 1.00 0.00 H new ATOM 0 HH12 ARG B 46 11.787 12.981 23.395 1.00 0.00 H new ATOM 0 HH21 ARG B 46 15.332 13.283 23.479 1.00 0.00 H new ATOM 0 HH22 ARG B 46 13.793 14.131 23.664 1.00 0.00 H new ATOM 677 N TYR B 47 16.337 6.238 18.581 1.00 0.00 N ATOM 678 CA TYR B 47 16.559 6.030 17.161 1.00 0.00 C ATOM 679 C TYR B 47 15.239 6.060 16.388 1.00 0.00 C ATOM 680 O TYR B 47 14.245 5.484 16.828 1.00 0.00 O ATOM 681 CB TYR B 47 17.181 4.639 17.030 1.00 0.00 C ATOM 682 CG TYR B 47 17.469 4.218 15.587 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.754 5.174 14.634 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.444 2.883 15.240 1.00 0.00 C ATOM 685 CE1 TYR B 47 18.025 4.779 13.276 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.715 2.487 13.882 1.00 0.00 C ATOM 687 CZ TYR B 47 17.992 3.455 12.967 1.00 0.00 C ATOM 688 OH TYR B 47 18.247 3.081 11.685 1.00 0.00 O ATOM 0 H TYR B 47 16.068 5.401 19.098 1.00 0.00 H new ATOM 0 HA TYR B 47 17.198 6.814 16.755 1.00 0.00 H new ATOM 0 HB2 TYR B 47 18.111 4.614 17.597 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.511 3.909 17.484 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.774 6.219 14.907 1.00 0.00 H new ATOM 0 HD2 TYR B 47 17.221 2.135 15.987 1.00 0.00 H new ATOM 0 HE1 TYR B 47 18.249 5.517 12.520 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.699 1.446 13.597 1.00 0.00 H new ATOM 0 HH TYR B 47 18.190 2.105 11.611 1.00 0.00 H new ATOM 698 N ARG B 48 15.271 6.738 15.250 1.00 0.00 N ATOM 699 CA ARG B 48 14.089 6.851 14.413 1.00 0.00 C ATOM 700 C ARG B 48 14.491 6.988 12.943 1.00 0.00 C ATOM 701 O ARG B 48 15.083 7.992 12.549 1.00 0.00 O ATOM 702 CB ARG B 48 13.240 8.058 14.817 1.00 0.00 C ATOM 703 CG ARG B 48 12.487 8.627 13.613 1.00 0.00 C ATOM 704 CD ARG B 48 11.747 7.521 12.858 1.00 0.00 C ATOM 705 NE ARG B 48 10.303 7.567 13.180 1.00 0.00 N ATOM 706 CZ ARG B 48 9.471 6.508 13.079 1.00 0.00 C ATOM 707 NH1 ARG B 48 9.934 5.311 12.662 1.00 0.00 N ATOM 708 NH2 ARG B 48 8.198 6.662 13.394 1.00 0.00 N ATOM 0 H ARG B 48 16.097 7.215 14.888 1.00 0.00 H new ATOM 0 HA ARG B 48 13.499 5.945 14.549 1.00 0.00 H new ATOM 0 HB2 ARG B 48 12.529 7.765 15.589 1.00 0.00 H new ATOM 0 HB3 ARG B 48 13.879 8.829 15.248 1.00 0.00 H new ATOM 0 HG2 ARG B 48 11.776 9.382 13.948 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.188 9.124 12.942 1.00 0.00 H new ATOM 0 HD2 ARG B 48 11.893 7.642 11.785 1.00 0.00 H new ATOM 0 HD3 ARG B 48 12.157 6.548 13.128 1.00 0.00 H new ATOM 0 HE ARG B 48 9.912 8.454 13.498 1.00 0.00 H new ATOM 0 HH11 ARG B 48 10.919 5.201 12.420 1.00 0.00 H new ATOM 0 HH12 ARG B 48 9.299 4.516 12.588 1.00 0.00 H new ATOM 0 HH21 ARG B 48 7.857 7.570 13.708 1.00 0.00 H new ATOM 0 HH22 ARG B 48 7.556 5.873 13.323 1.00 0.00 H new ATOM 721 N ARG B 49 14.153 5.966 12.172 1.00 0.00 N ATOM 722 CA ARG B 49 14.471 5.960 10.754 1.00 0.00 C ATOM 723 C ARG B 49 13.491 5.065 9.994 1.00 0.00 C ATOM 724 O ARG B 49 12.975 4.094 10.545 1.00 0.00 O ATOM 725 CB ARG B 49 15.898 5.463 10.512 1.00 0.00 C ATOM 726 CG ARG B 49 16.349 5.765 9.082 1.00 0.00 C ATOM 727 CD ARG B 49 15.770 4.747 8.097 1.00 0.00 C ATOM 728 NE ARG B 49 16.865 4.061 7.377 1.00 0.00 N ATOM 729 CZ ARG B 49 17.430 4.522 6.240 1.00 0.00 C ATOM 730 NH1 ARG B 49 17.006 5.678 5.685 1.00 0.00 N ATOM 731 NH2 ARG B 49 18.402 3.827 5.681 1.00 0.00 N ATOM 0 H ARG B 49 13.662 5.135 12.502 1.00 0.00 H new ATOM 0 HA ARG B 49 14.389 6.985 10.391 1.00 0.00 H new ATOM 0 HB2 ARG B 49 16.577 5.939 11.219 1.00 0.00 H new ATOM 0 HB3 ARG B 49 15.949 4.389 10.694 1.00 0.00 H new ATOM 0 HG2 ARG B 49 16.031 6.769 8.801 1.00 0.00 H new ATOM 0 HG3 ARG B 49 17.438 5.749 9.029 1.00 0.00 H new ATOM 0 HD2 ARG B 49 15.162 4.017 8.631 1.00 0.00 H new ATOM 0 HD3 ARG B 49 15.114 5.249 7.386 1.00 0.00 H new ATOM 0 HE ARG B 49 17.216 3.185 7.763 1.00 0.00 H new ATOM 0 HH11 ARG B 49 16.254 6.209 6.125 1.00 0.00 H new ATOM 0 HH12 ARG B 49 17.437 6.020 4.826 1.00 0.00 H new ATOM 0 HH21 ARG B 49 18.716 2.955 6.108 1.00 0.00 H new ATOM 0 HH22 ARG B 49 18.839 4.161 4.822 1.00 0.00 H new ATOM 744 N CYS B 50 13.264 5.423 8.738 1.00 0.00 N ATOM 745 CA CYS B 50 12.354 4.665 7.896 1.00 0.00 C ATOM 746 C CYS B 50 12.842 4.765 6.450 1.00 0.00 C ATOM 747 O CYS B 50 13.235 5.839 5.997 1.00 0.00 O ATOM 748 CB CYS B 50 10.910 5.146 8.046 1.00 0.00 C ATOM 749 SG CYS B 50 10.287 5.180 9.767 1.00 0.00 S ATOM 0 H CYS B 50 13.695 6.228 8.283 1.00 0.00 H new ATOM 0 HA CYS B 50 12.353 3.620 8.207 1.00 0.00 H new ATOM 0 HB2 CYS B 50 10.830 6.149 7.626 1.00 0.00 H new ATOM 0 HB3 CYS B 50 10.263 4.500 7.453 1.00 0.00 H new ATOM 754 N TRP B 51 12.802 3.632 5.765 1.00 0.00 N ATOM 755 CA TRP B 51 13.234 3.579 4.379 1.00 0.00 C ATOM 756 C TRP B 51 12.431 2.484 3.674 1.00 0.00 C ATOM 757 O TRP B 51 12.623 1.299 3.941 1.00 0.00 O ATOM 758 CB TRP B 51 14.746 3.365 4.285 1.00 0.00 C ATOM 759 CG TRP B 51 15.200 2.691 2.988 1.00 0.00 C ATOM 760 CD1 TRP B 51 15.516 3.273 1.823 1.00 0.00 C ATOM 761 CD2 TRP B 51 15.376 1.275 2.771 1.00 0.00 C ATOM 762 NE1 TRP B 51 15.882 2.340 0.874 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.794 1.086 1.469 1.00 0.00 C ATOM 764 CE3 TRP B 51 15.189 0.190 3.645 1.00 0.00 C ATOM 765 CZ2 TRP B 51 16.060 -0.176 0.925 1.00 0.00 C ATOM 766 CZ3 TRP B 51 15.459 -1.065 3.086 1.00 0.00 C ATOM 767 CH2 TRP B 51 15.880 -1.272 1.777 1.00 0.00 C ATOM 0 H TRP B 51 12.477 2.743 6.144 1.00 0.00 H new ATOM 0 HA TRP B 51 13.042 4.528 3.879 1.00 0.00 H new ATOM 0 HB2 TRP B 51 15.245 4.330 4.375 1.00 0.00 H new ATOM 0 HB3 TRP B 51 15.070 2.758 5.130 1.00 0.00 H new ATOM 0 HD1 TRP B 51 15.488 4.338 1.649 1.00 0.00 H new ATOM 0 HE1 TRP B 51 16.165 2.534 -0.087 1.00 0.00 H new ATOM 0 HE3 TRP B 51 14.863 0.315 4.667 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 16.387 -0.298 -0.097 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 15.331 -1.933 3.716 1.00 0.00 H new ATOM 0 HH2 TRP B 51 16.067 -2.274 1.419 1.00 0.00 H new