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 180:sc= 0 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 180:sc= -1.75! USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 7.518 -4.719 3.861 1.00 0.00 N ATOM 25 CA TRP A 2 7.694 -3.648 4.826 1.00 0.00 C ATOM 26 C TRP A 2 7.710 -4.270 6.224 1.00 0.00 C ATOM 27 O TRP A 2 6.774 -4.971 6.606 1.00 0.00 O ATOM 28 CB TRP A 2 6.613 -2.578 4.661 1.00 0.00 C ATOM 29 CG TRP A 2 6.093 -2.436 3.229 1.00 0.00 C ATOM 30 CD1 TRP A 2 4.826 -2.273 2.824 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.883 -2.450 2.021 1.00 0.00 C ATOM 32 NE1 TRP A 2 4.742 -2.182 1.449 1.00 0.00 N ATOM 33 CE2 TRP A 2 6.032 -2.293 0.946 1.00 0.00 C ATOM 34 CE3 TRP A 2 8.270 -2.590 1.844 1.00 0.00 C ATOM 35 CZ2 TRP A 2 6.474 -2.261 -0.382 1.00 0.00 C ATOM 36 CZ3 TRP A 2 8.696 -2.557 0.510 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.852 -2.400 -0.583 1.00 0.00 C ATOM 0 HA TRP A 2 8.641 -3.133 4.662 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.777 -2.816 5.319 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.013 -1.618 4.989 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.977 -2.220 3.490 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.890 -2.056 0.903 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.953 -2.713 2.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.788 -2.136 -1.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.754 -2.661 0.317 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.258 -2.385 -1.584 1.00 0.00 H new ATOM 48 N CYS A 3 8.782 -3.990 6.950 1.00 0.00 N ATOM 49 CA CYS A 3 8.932 -4.513 8.297 1.00 0.00 C ATOM 50 C CYS A 3 9.200 -3.339 9.241 1.00 0.00 C ATOM 51 O CYS A 3 9.466 -2.225 8.792 1.00 0.00 O ATOM 52 CB CYS A 3 10.036 -5.570 8.374 1.00 0.00 C ATOM 53 SG CYS A 3 9.475 -7.287 8.081 1.00 0.00 S ATOM 0 H CYS A 3 9.556 -3.407 6.630 1.00 0.00 H new ATOM 0 HA CYS A 3 8.014 -5.018 8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.806 -5.325 7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.502 -5.518 9.358 1.00 0.00 H new ATOM 58 N VAL A 4 9.121 -3.629 10.531 1.00 0.00 N ATOM 59 CA VAL A 4 9.351 -2.611 11.542 1.00 0.00 C ATOM 60 C VAL A 4 9.921 -3.269 12.801 1.00 0.00 C ATOM 61 O VAL A 4 9.325 -4.196 13.346 1.00 0.00 O ATOM 62 CB VAL A 4 8.060 -1.834 11.807 1.00 0.00 C ATOM 63 CG1 VAL A 4 7.271 -1.626 10.512 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.205 -2.536 12.863 1.00 0.00 C ATOM 0 H VAL A 4 8.901 -4.554 10.900 1.00 0.00 H new ATOM 0 HA VAL A 4 10.085 -1.885 11.192 1.00 0.00 H new ATOM 0 HB VAL A 4 8.332 -0.853 12.195 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.358 -1.071 10.727 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.878 -1.064 9.802 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.014 -2.594 10.083 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.293 -1.963 13.033 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.946 -3.536 12.515 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.766 -2.610 13.795 1.00 0.00 H new ATOM 74 N TYR A 5 11.070 -2.763 13.226 1.00 0.00 N ATOM 75 CA TYR A 5 11.727 -3.289 14.410 1.00 0.00 C ATOM 76 C TYR A 5 11.923 -2.194 15.461 1.00 0.00 C ATOM 77 O TYR A 5 12.291 -1.069 15.129 1.00 0.00 O ATOM 78 CB TYR A 5 13.098 -3.785 13.946 1.00 0.00 C ATOM 79 CG TYR A 5 13.091 -5.214 13.400 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.376 -6.198 14.052 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.799 -5.519 12.255 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.369 -7.544 13.539 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.792 -6.865 11.742 1.00 0.00 C ATOM 84 CZ TYR A 5 13.078 -7.810 12.409 1.00 0.00 C ATOM 85 OH TYR A 5 13.071 -9.081 11.924 1.00 0.00 O ATOM 0 H TYR A 5 11.562 -1.994 12.771 1.00 0.00 H new ATOM 0 HA TYR A 5 11.127 -4.079 14.862 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.473 -3.114 13.174 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.795 -3.730 14.782 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.821 -5.959 14.947 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.358 -4.749 11.744 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.814 -8.324 14.040 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.342 -7.118 10.847 1.00 0.00 H new ATOM 0 HH TYR A 5 13.618 -9.124 11.112 1.00 0.00 H new ATOM 95 N ALA A 6 11.667 -2.563 16.708 1.00 0.00 N ATOM 96 CA ALA A 6 11.810 -1.627 17.809 1.00 0.00 C ATOM 97 C ALA A 6 12.620 -2.283 18.929 1.00 0.00 C ATOM 98 O ALA A 6 12.499 -3.484 19.165 1.00 0.00 O ATOM 99 CB ALA A 6 10.426 -1.174 18.279 1.00 0.00 C ATOM 0 H ALA A 6 11.361 -3.498 16.979 1.00 0.00 H new ATOM 0 HA ALA A 6 12.352 -0.738 17.487 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.534 -0.472 19.105 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.903 -0.688 17.455 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.853 -2.040 18.611 1.00 0.00 H new ATOM 105 N TYR A 7 13.428 -1.466 19.589 1.00 0.00 N ATOM 106 CA TYR A 7 14.257 -1.953 20.678 1.00 0.00 C ATOM 107 C TYR A 7 14.359 -0.914 21.797 1.00 0.00 C ATOM 108 O TYR A 7 15.013 0.116 21.635 1.00 0.00 O ATOM 109 CB TYR A 7 15.648 -2.179 20.081 1.00 0.00 C ATOM 110 CG TYR A 7 16.751 -2.364 21.125 1.00 0.00 C ATOM 111 CD1 TYR A 7 16.425 -2.724 22.417 1.00 0.00 C ATOM 112 CD2 TYR A 7 18.072 -2.170 20.775 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.463 -2.898 23.399 1.00 0.00 C ATOM 114 CE2 TYR A 7 19.110 -2.344 21.758 1.00 0.00 C ATOM 115 CZ TYR A 7 18.754 -2.699 23.021 1.00 0.00 C ATOM 116 OH TYR A 7 19.735 -2.864 23.949 1.00 0.00 O ATOM 0 H TYR A 7 13.526 -0.470 19.390 1.00 0.00 H new ATOM 0 HA TYR A 7 13.833 -2.861 21.106 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.618 -3.060 19.439 1.00 0.00 H new ATOM 0 HB3 TYR A 7 15.902 -1.330 19.446 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.391 -2.875 22.691 1.00 0.00 H new ATOM 0 HD2 TYR A 7 18.327 -1.888 19.764 1.00 0.00 H new ATOM 0 HE1 TYR A 7 17.222 -3.180 24.413 1.00 0.00 H new ATOM 0 HE2 TYR A 7 20.148 -2.196 21.498 1.00 0.00 H new ATOM 0 HH TYR A 7 20.607 -2.690 23.537 1.00 0.00 H new ATOM 126 N VAL A 8 13.702 -1.219 22.906 1.00 0.00 N ATOM 127 CA VAL A 8 13.710 -0.324 24.051 1.00 0.00 C ATOM 128 C VAL A 8 14.512 -0.963 25.186 1.00 0.00 C ATOM 129 O VAL A 8 14.497 -2.181 25.353 1.00 0.00 O ATOM 130 CB VAL A 8 12.275 0.023 24.454 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.257 1.024 25.611 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.482 0.553 23.258 1.00 0.00 C ATOM 0 H VAL A 8 13.160 -2.073 23.036 1.00 0.00 H new ATOM 0 HA VAL A 8 14.198 0.617 23.797 1.00 0.00 H new ATOM 0 HB VAL A 8 11.793 -0.893 24.796 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.225 1.253 25.878 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.767 0.593 26.473 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.766 1.939 25.308 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.466 0.792 23.572 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.963 1.452 22.872 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.451 -0.206 22.477 1.00 0.00 H new ATOM 142 N ARG A 9 15.193 -0.111 25.939 1.00 0.00 N ATOM 143 CA ARG A 9 16.000 -0.577 27.054 1.00 0.00 C ATOM 144 C ARG A 9 16.271 0.571 28.029 1.00 0.00 C ATOM 145 O ARG A 9 16.969 1.525 27.691 1.00 0.00 O ATOM 146 CB ARG A 9 17.333 -1.150 26.568 1.00 0.00 C ATOM 147 CG ARG A 9 18.404 -1.045 27.656 1.00 0.00 C ATOM 148 CD ARG A 9 19.697 -1.736 27.220 1.00 0.00 C ATOM 149 NE ARG A 9 20.467 -2.166 28.408 1.00 0.00 N ATOM 150 CZ ARG A 9 21.120 -1.320 29.234 1.00 0.00 C ATOM 151 NH1 ARG A 9 21.101 0.010 29.006 1.00 0.00 N ATOM 152 NH2 ARG A 9 21.776 -1.814 30.267 1.00 0.00 N ATOM 0 H ARG A 9 15.202 0.899 25.799 1.00 0.00 H new ATOM 0 HA ARG A 9 15.442 -1.365 27.561 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.202 -2.193 26.281 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.660 -0.614 25.677 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.604 0.004 27.875 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.038 -1.498 28.577 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.465 -2.598 26.595 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.296 -1.056 26.615 1.00 0.00 H new ATOM 0 HE ARG A 9 20.507 -3.164 28.616 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.591 0.383 28.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.597 0.642 29.634 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.785 -2.821 30.432 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.274 -1.189 30.901 1.00 0.00 H new ATOM 165 N ILE A 10 15.705 0.439 29.220 1.00 0.00 N ATOM 166 CA ILE A 10 15.876 1.453 30.246 1.00 0.00 C ATOM 167 C ILE A 10 15.971 0.776 31.615 1.00 0.00 C ATOM 168 O ILE A 10 15.414 -0.302 31.818 1.00 0.00 O ATOM 169 CB ILE A 10 14.766 2.502 30.154 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.244 2.623 28.721 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.236 3.848 30.709 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.110 3.647 28.636 1.00 0.00 C ATOM 0 H ILE A 10 15.128 -0.355 29.497 1.00 0.00 H new ATOM 0 HA ILE A 10 16.809 1.996 30.093 1.00 0.00 H new ATOM 0 HB ILE A 10 13.932 2.172 30.774 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.057 2.919 28.058 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.889 1.652 28.376 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.428 4.576 30.632 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.520 3.731 31.755 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.095 4.198 30.136 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.757 3.714 27.607 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.289 3.335 29.282 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.475 4.622 28.958 1.00 0.00 H new ATOM 184 N ARG A 11 16.681 1.437 32.518 1.00 0.00 N ATOM 185 CA ARG A 11 16.856 0.912 33.862 1.00 0.00 C ATOM 186 C ARG A 11 17.492 -0.478 33.810 1.00 0.00 C ATOM 187 O ARG A 11 18.709 -0.612 33.928 1.00 0.00 O ATOM 188 CB ARG A 11 15.517 0.825 34.598 1.00 0.00 C ATOM 189 CG ARG A 11 15.216 2.127 35.344 1.00 0.00 C ATOM 190 CD ARG A 11 14.040 2.867 34.704 1.00 0.00 C ATOM 191 NE ARG A 11 13.463 3.830 35.668 1.00 0.00 N ATOM 192 CZ ARG A 11 12.629 4.835 35.326 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.266 5.017 34.038 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.173 5.638 36.270 1.00 0.00 N ATOM 0 H ARG A 11 17.141 2.331 32.346 1.00 0.00 H new ATOM 0 HA ARG A 11 17.511 1.595 34.402 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.719 0.617 33.885 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.539 -0.006 35.303 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.988 1.908 36.387 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.099 2.766 35.338 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.374 3.392 33.809 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.278 2.153 34.390 1.00 0.00 H new ATOM 0 HE ARG A 11 13.711 3.728 36.652 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.622 4.392 33.315 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.635 5.779 33.789 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.452 5.494 37.241 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.542 6.402 36.029 1.00 0.00 H new ATOM 207 N GLY A 12 16.641 -1.478 33.634 1.00 0.00 N ATOM 208 CA GLY A 12 17.105 -2.853 33.565 1.00 0.00 C ATOM 209 C GLY A 12 16.052 -3.756 32.920 1.00 0.00 C ATOM 210 O GLY A 12 16.014 -4.957 33.183 1.00 0.00 O ATOM 0 H GLY A 12 15.632 -1.363 33.537 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.030 -2.900 32.991 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.334 -3.214 34.568 1.00 0.00 H new ATOM 214 N VAL A 13 15.222 -3.143 32.089 1.00 0.00 N ATOM 215 CA VAL A 13 14.170 -3.876 31.405 1.00 0.00 C ATOM 216 C VAL A 13 14.355 -3.732 29.893 1.00 0.00 C ATOM 217 O VAL A 13 14.454 -2.618 29.379 1.00 0.00 O ATOM 218 CB VAL A 13 12.799 -3.398 31.888 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.678 -4.235 31.269 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.719 -3.417 33.416 1.00 0.00 C ATOM 0 H VAL A 13 15.257 -2.147 31.874 1.00 0.00 H new ATOM 0 HA VAL A 13 14.230 -4.939 31.640 1.00 0.00 H new ATOM 0 HB VAL A 13 12.668 -2.367 31.559 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.714 -3.875 31.628 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.716 -4.148 30.183 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.804 -5.280 31.554 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.735 -3.073 33.733 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.882 -4.433 33.776 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.484 -2.759 33.829 1.00 0.00 H new ATOM 230 N LEU A 14 14.397 -4.874 29.223 1.00 0.00 N ATOM 231 CA LEU A 14 14.568 -4.889 27.780 1.00 0.00 C ATOM 232 C LEU A 14 13.211 -5.117 27.112 1.00 0.00 C ATOM 233 O LEU A 14 12.620 -6.188 27.248 1.00 0.00 O ATOM 234 CB LEU A 14 15.632 -5.912 27.377 1.00 0.00 C ATOM 235 CG LEU A 14 15.899 -6.047 25.877 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.537 -4.757 25.138 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.345 -6.472 25.613 1.00 0.00 C ATOM 0 H LEU A 14 14.316 -5.796 29.653 1.00 0.00 H new ATOM 0 HA LEU A 14 14.937 -3.925 27.430 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.567 -5.647 27.870 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.334 -6.887 27.762 1.00 0.00 H new ATOM 0 HG LEU A 14 15.256 -6.835 25.485 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.736 -4.879 24.073 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.480 -4.537 25.286 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.137 -3.934 25.527 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.508 -6.561 24.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.024 -5.725 26.023 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.534 -7.434 26.089 1.00 0.00 H new ATOM 249 N VAL A 15 12.756 -4.094 26.404 1.00 0.00 N ATOM 250 CA VAL A 15 11.479 -4.169 25.715 1.00 0.00 C ATOM 251 C VAL A 15 11.702 -3.970 24.214 1.00 0.00 C ATOM 252 O VAL A 15 11.713 -2.839 23.730 1.00 0.00 O ATOM 253 CB VAL A 15 10.500 -3.157 26.313 1.00 0.00 C ATOM 254 CG1 VAL A 15 9.056 -3.516 25.958 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.682 -3.049 27.829 1.00 0.00 C ATOM 0 H VAL A 15 13.249 -3.208 26.293 1.00 0.00 H new ATOM 0 HA VAL A 15 11.030 -5.153 25.850 1.00 0.00 H new ATOM 0 HB VAL A 15 10.719 -2.181 25.879 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.380 -2.781 26.395 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.938 -3.518 24.874 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.820 -4.505 26.351 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.974 -2.323 28.230 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.503 -4.022 28.287 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.699 -2.725 28.051 1.00 0.00 H new ATOM 265 N ARG A 16 11.874 -5.085 23.520 1.00 0.00 N ATOM 266 CA ARG A 16 12.097 -5.047 22.085 1.00 0.00 C ATOM 267 C ARG A 16 10.814 -5.423 21.339 1.00 0.00 C ATOM 268 O ARG A 16 10.315 -6.538 21.480 1.00 0.00 O ATOM 269 CB ARG A 16 13.217 -6.005 21.675 1.00 0.00 C ATOM 270 CG ARG A 16 14.495 -5.726 22.468 1.00 0.00 C ATOM 271 CD ARG A 16 15.737 -6.080 21.648 1.00 0.00 C ATOM 272 NE ARG A 16 15.650 -5.463 20.305 1.00 0.00 N ATOM 273 CZ ARG A 16 16.462 -5.777 19.274 1.00 0.00 C ATOM 274 NH1 ARG A 16 17.432 -6.704 19.423 1.00 0.00 N ATOM 275 NH2 ARG A 16 16.295 -5.163 18.117 1.00 0.00 N ATOM 0 H ARG A 16 11.863 -6.021 23.925 1.00 0.00 H new ATOM 0 HA ARG A 16 12.391 -4.031 21.822 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.899 -7.034 21.841 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.417 -5.901 20.608 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.529 -4.674 22.751 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.488 -6.304 23.392 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.633 -5.730 22.161 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.825 -7.162 21.555 1.00 0.00 H new ATOM 0 HE ARG A 16 14.931 -4.756 20.149 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.556 -7.173 20.320 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.041 -6.935 18.638 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.561 -4.463 18.013 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.900 -5.389 17.328 1.00 0.00 H new ATOM 288 N TYR A 17 10.319 -4.471 20.562 1.00 0.00 N ATOM 289 CA TYR A 17 9.105 -4.688 19.794 1.00 0.00 C ATOM 290 C TYR A 17 9.431 -5.070 18.349 1.00 0.00 C ATOM 291 O TYR A 17 10.522 -4.782 17.858 1.00 0.00 O ATOM 292 CB TYR A 17 8.358 -3.353 19.800 1.00 0.00 C ATOM 293 CG TYR A 17 6.835 -3.492 19.734 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.112 -3.716 20.888 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.185 -3.393 18.520 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.679 -3.847 20.826 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.753 -3.523 18.458 1.00 0.00 C ATOM 298 CZ TYR A 17 4.070 -3.744 19.614 1.00 0.00 C ATOM 299 OH TYR A 17 2.717 -3.867 19.555 1.00 0.00 O ATOM 0 H TYR A 17 10.737 -3.547 20.448 1.00 0.00 H new ATOM 0 HA TYR A 17 8.517 -5.498 20.226 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.624 -2.804 20.703 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.695 -2.756 18.953 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.621 -3.793 21.838 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.751 -3.218 17.617 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.101 -4.023 21.721 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.232 -3.447 17.515 1.00 0.00 H new ATOM 0 HH TYR A 17 2.420 -3.770 18.626 1.00 0.00 H new ATOM 309 N ARG A 18 8.466 -5.713 17.708 1.00 0.00 N ATOM 310 CA ARG A 18 8.637 -6.138 16.329 1.00 0.00 C ATOM 311 C ARG A 18 7.284 -6.183 15.616 1.00 0.00 C ATOM 312 O ARG A 18 6.241 -6.279 16.261 1.00 0.00 O ATOM 313 CB ARG A 18 9.291 -7.519 16.255 1.00 0.00 C ATOM 314 CG ARG A 18 8.803 -8.418 17.393 1.00 0.00 C ATOM 315 CD ARG A 18 9.349 -9.839 17.241 1.00 0.00 C ATOM 316 NE ARG A 18 10.344 -10.115 18.302 1.00 0.00 N ATOM 317 CZ ARG A 18 11.202 -11.158 18.283 1.00 0.00 C ATOM 318 NH1 ARG A 18 11.193 -12.034 17.256 1.00 0.00 N ATOM 319 NH2 ARG A 18 12.049 -11.308 19.284 1.00 0.00 N ATOM 0 H ARG A 18 7.563 -5.950 18.118 1.00 0.00 H new ATOM 0 HA ARG A 18 9.287 -5.414 15.837 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.061 -7.983 15.296 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.375 -7.415 16.308 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.119 -8.003 18.350 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.713 -8.442 17.401 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.533 -10.559 17.300 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.809 -9.958 16.260 1.00 0.00 H new ATOM 0 HE ARG A 18 10.384 -9.478 19.097 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.535 -11.911 16.486 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.844 -12.819 17.249 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.049 -10.642 20.056 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.704 -12.090 19.285 1.00 0.00 H new ATOM 332 N ARG A 19 7.345 -6.111 14.295 1.00 0.00 N ATOM 333 CA ARG A 19 6.138 -6.142 13.487 1.00 0.00 C ATOM 334 C ARG A 19 6.490 -6.037 12.002 1.00 0.00 C ATOM 335 O ARG A 19 7.538 -5.502 11.645 1.00 0.00 O ATOM 336 CB ARG A 19 5.194 -4.998 13.862 1.00 0.00 C ATOM 337 CG ARG A 19 3.735 -5.385 13.610 1.00 0.00 C ATOM 338 CD ARG A 19 3.297 -4.981 12.201 1.00 0.00 C ATOM 339 NE ARG A 19 2.061 -4.170 12.269 1.00 0.00 N ATOM 340 CZ ARG A 19 1.944 -3.026 12.975 1.00 0.00 C ATOM 341 NH1 ARG A 19 2.990 -2.547 13.681 1.00 0.00 N ATOM 342 NH2 ARG A 19 0.792 -2.382 12.965 1.00 0.00 N ATOM 0 H ARG A 19 8.212 -6.031 13.764 1.00 0.00 H new ATOM 0 HA ARG A 19 5.636 -7.090 13.679 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.329 -4.740 14.912 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.444 -4.110 13.281 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.613 -6.460 13.738 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.094 -4.901 14.347 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.089 -4.412 11.714 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.125 -5.871 11.595 1.00 0.00 H new ATOM 0 HE ARG A 19 1.246 -4.496 11.749 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.877 -3.050 13.683 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.893 -1.682 14.212 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.006 -2.750 12.429 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.687 -1.516 13.493 1.00 0.00 H new ATOM 355 N CYS A 20 5.594 -6.557 11.175 1.00 0.00 N ATOM 356 CA CYS A 20 5.797 -6.529 9.737 1.00 0.00 C ATOM 357 C CYS A 20 4.426 -6.477 9.059 1.00 0.00 C ATOM 358 O CYS A 20 3.420 -6.860 9.655 1.00 0.00 O ATOM 359 CB CYS A 20 6.625 -7.723 9.259 1.00 0.00 C ATOM 360 SG CYS A 20 8.386 -7.684 9.756 1.00 0.00 S ATOM 0 H CYS A 20 4.725 -7.000 11.474 1.00 0.00 H new ATOM 0 HA CYS A 20 6.369 -5.642 9.465 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.174 -8.638 9.644 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.570 -7.773 8.172 1.00 0.00 H new ATOM 365 N TRP A 21 4.430 -5.999 7.824 1.00 0.00 N ATOM 366 CA TRP A 21 3.199 -5.892 7.059 1.00 0.00 C ATOM 367 C TRP A 21 3.140 -7.075 6.090 1.00 0.00 C ATOM 368 O TRP A 21 2.057 -7.545 5.745 1.00 0.00 O ATOM 369 CB TRP A 21 3.108 -4.537 6.354 1.00 0.00 C ATOM 370 CG TRP A 21 2.428 -3.447 7.185 1.00 0.00 C ATOM 371 CD1 TRP A 21 1.284 -2.801 6.921 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.899 -2.899 8.434 1.00 0.00 C ATOM 373 NE1 TRP A 21 0.984 -1.881 7.905 1.00 0.00 N ATOM 374 CE2 TRP A 21 1.998 -1.942 8.854 1.00 0.00 C ATOM 375 CE3 TRP A 21 4.049 -3.202 9.185 1.00 0.00 C ATOM 376 CZ2 TRP A 21 2.152 -1.210 10.038 1.00 0.00 C ATOM 377 CZ3 TRP A 21 4.189 -2.462 10.365 1.00 0.00 C ATOM 378 CH2 TRP A 21 3.291 -1.495 10.801 1.00 0.00 C ATOM 0 H TRP A 21 5.266 -5.681 7.334 1.00 0.00 H new ATOM 0 HA TRP A 21 2.331 -5.937 7.717 1.00 0.00 H new ATOM 0 HB2 TRP A 21 4.113 -4.207 6.093 1.00 0.00 H new ATOM 0 HB3 TRP A 21 2.561 -4.661 5.419 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.673 -2.978 6.048 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.168 -1.269 7.931 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.767 -3.947 8.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.432 -0.466 10.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 5.056 -2.656 10.980 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.471 -0.965 11.725 1.00 0.00 H new ATOM 390 N ARG B 31 8.493 -0.286 3.193 1.00 0.00 N ATOM 391 CA ARG B 31 8.968 0.628 4.218 1.00 0.00 C ATOM 392 C ARG B 31 9.617 -0.151 5.364 1.00 0.00 C ATOM 393 O ARG B 31 9.285 -1.313 5.596 1.00 0.00 O ATOM 394 CB ARG B 31 7.822 1.477 4.772 1.00 0.00 C ATOM 395 CG ARG B 31 7.465 2.611 3.809 1.00 0.00 C ATOM 396 CD ARG B 31 7.277 2.083 2.386 1.00 0.00 C ATOM 397 NE ARG B 31 8.584 2.010 1.695 1.00 0.00 N ATOM 398 CZ ARG B 31 8.773 1.425 0.493 1.00 0.00 C ATOM 399 NH1 ARG B 31 7.739 0.857 -0.163 1.00 0.00 N ATOM 400 NH2 ARG B 31 9.985 1.417 -0.031 1.00 0.00 N ATOM 0 HA ARG B 31 9.705 1.287 3.759 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.947 0.849 4.940 1.00 0.00 H new ATOM 0 HB3 ARG B 31 8.107 1.892 5.739 1.00 0.00 H new ATOM 0 HG2 ARG B 31 6.551 3.102 4.142 1.00 0.00 H new ATOM 0 HG3 ARG B 31 8.253 3.364 3.820 1.00 0.00 H new ATOM 0 HD2 ARG B 31 6.816 1.096 2.414 1.00 0.00 H new ATOM 0 HD3 ARG B 31 6.601 2.735 1.834 1.00 0.00 H new ATOM 0 HE ARG B 31 9.392 2.428 2.156 1.00 0.00 H new ATOM 0 HH11 ARG B 31 6.806 0.868 0.249 1.00 0.00 H new ATOM 0 HH12 ARG B 31 7.891 0.417 -1.071 1.00 0.00 H new ATOM 0 HH21 ARG B 31 10.761 1.848 0.471 1.00 0.00 H new ATOM 0 HH22 ARG B 31 10.145 0.979 -0.938 1.00 0.00 H new ATOM 413 N TRP B 32 10.530 0.520 6.050 1.00 0.00 N ATOM 414 CA TRP B 32 11.229 -0.095 7.166 1.00 0.00 C ATOM 415 C TRP B 32 11.265 0.915 8.315 1.00 0.00 C ATOM 416 O TRP B 32 12.057 1.855 8.295 1.00 0.00 O ATOM 417 CB TRP B 32 12.620 -0.573 6.747 1.00 0.00 C ATOM 418 CG TRP B 32 12.656 -2.016 6.239 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.552 -2.449 4.975 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.811 -3.205 7.041 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.629 -3.825 4.904 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.791 -4.299 6.200 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.962 -3.352 8.431 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.918 -5.618 6.654 1.00 0.00 C ATOM 425 CZ3 TRP B 32 13.088 -4.676 8.869 1.00 0.00 C ATOM 426 CH2 TRP B 32 13.070 -5.788 8.036 1.00 0.00 C ATOM 0 H TRP B 32 10.802 1.483 5.855 1.00 0.00 H new ATOM 0 HA TRP B 32 10.705 -0.989 7.504 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.999 0.086 5.966 1.00 0.00 H new ATOM 0 HB3 TRP B 32 13.296 -0.481 7.597 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.424 -1.802 4.119 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.577 -4.390 4.056 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.979 -2.510 9.107 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.900 -6.458 5.975 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 13.208 -4.845 9.929 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.173 -6.779 8.452 1.00 0.00 H new ATOM 437 N CYS B 33 10.397 0.686 9.290 1.00 0.00 N ATOM 438 CA CYS B 33 10.320 1.563 10.445 1.00 0.00 C ATOM 439 C CYS B 33 11.290 1.045 11.508 1.00 0.00 C ATOM 440 O CYS B 33 11.581 -0.149 11.559 1.00 0.00 O ATOM 441 CB CYS B 33 8.890 1.670 10.980 1.00 0.00 C ATOM 442 SG CYS B 33 7.899 3.027 10.257 1.00 0.00 S ATOM 0 H CYS B 33 9.741 -0.095 9.303 1.00 0.00 H new ATOM 0 HA CYS B 33 10.606 2.574 10.156 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.377 0.726 10.796 1.00 0.00 H new ATOM 0 HB3 CYS B 33 8.931 1.805 12.061 1.00 0.00 H new ATOM 447 N VAL B 34 11.764 1.969 12.332 1.00 0.00 N ATOM 448 CA VAL B 34 12.696 1.620 13.391 1.00 0.00 C ATOM 449 C VAL B 34 12.513 2.586 14.563 1.00 0.00 C ATOM 450 O VAL B 34 12.614 3.800 14.393 1.00 0.00 O ATOM 451 CB VAL B 34 14.125 1.604 12.846 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.271 0.579 11.719 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.550 2.997 12.378 1.00 0.00 C ATOM 0 H VAL B 34 11.520 2.958 12.287 1.00 0.00 H new ATOM 0 HA VAL B 34 12.494 0.616 13.763 1.00 0.00 H new ATOM 0 HB VAL B 34 14.789 1.307 13.658 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.296 0.588 11.349 1.00 0.00 H new ATOM 0 HG12 VAL B 34 14.030 -0.415 12.097 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.590 0.832 10.906 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.570 2.957 11.995 1.00 0.00 H new ATOM 0 HG22 VAL B 34 13.879 3.336 11.588 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.504 3.692 13.216 1.00 0.00 H new ATOM 463 N TYR B 35 12.248 2.010 15.727 1.00 0.00 N ATOM 464 CA TYR B 35 12.051 2.805 16.927 1.00 0.00 C ATOM 465 C TYR B 35 12.655 2.112 18.149 1.00 0.00 C ATOM 466 O TYR B 35 12.171 1.065 18.576 1.00 0.00 O ATOM 467 CB TYR B 35 10.537 2.916 17.115 1.00 0.00 C ATOM 468 CG TYR B 35 10.088 4.207 17.802 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.437 4.448 19.116 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.333 5.132 17.109 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.015 5.663 19.762 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.911 6.347 17.756 1.00 0.00 C ATOM 473 CZ TYR B 35 9.273 6.553 19.051 1.00 0.00 C ATOM 474 OH TYR B 35 8.874 7.700 19.662 1.00 0.00 O ATOM 0 H TYR B 35 12.165 1.003 15.864 1.00 0.00 H new ATOM 0 HA TYR B 35 12.532 3.778 16.826 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.054 2.849 16.140 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.191 2.065 17.702 1.00 0.00 H new ATOM 0 HD1 TYR B 35 11.027 3.725 19.659 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.059 4.944 16.081 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.282 5.863 20.789 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.320 7.079 17.225 1.00 0.00 H new ATOM 0 HH TYR B 35 8.352 8.241 19.033 1.00 0.00 H new ATOM 484 N ALA B 36 13.704 2.724 18.679 1.00 0.00 N ATOM 485 CA ALA B 36 14.380 2.179 19.844 1.00 0.00 C ATOM 486 C ALA B 36 14.652 3.304 20.843 1.00 0.00 C ATOM 487 O ALA B 36 14.803 4.462 20.455 1.00 0.00 O ATOM 488 CB ALA B 36 15.661 1.467 19.404 1.00 0.00 C ATOM 0 H ALA B 36 14.103 3.593 18.323 1.00 0.00 H new ATOM 0 HA ALA B 36 13.751 1.441 20.342 1.00 0.00 H new ATOM 0 HB1 ALA B 36 16.168 1.058 20.278 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.410 0.658 18.718 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.318 2.177 18.902 1.00 0.00 H new ATOM 494 N TYR B 37 14.706 2.926 22.112 1.00 0.00 N ATOM 495 CA TYR B 37 14.957 3.889 23.171 1.00 0.00 C ATOM 496 C TYR B 37 15.819 3.276 24.276 1.00 0.00 C ATOM 497 O TYR B 37 15.306 2.893 25.327 1.00 0.00 O ATOM 498 CB TYR B 37 13.586 4.247 23.748 1.00 0.00 C ATOM 499 CG TYR B 37 13.573 5.544 24.559 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.064 5.557 25.849 1.00 0.00 C ATOM 501 CD2 TYR B 37 13.069 6.702 24.001 1.00 0.00 C ATOM 502 CE1 TYR B 37 14.051 6.778 26.612 1.00 0.00 C ATOM 503 CE2 TYR B 37 13.057 7.923 24.765 1.00 0.00 C ATOM 504 CZ TYR B 37 13.548 7.901 26.032 1.00 0.00 C ATOM 505 OH TYR B 37 13.536 9.054 26.753 1.00 0.00 O ATOM 0 H TYR B 37 14.580 1.965 22.431 1.00 0.00 H new ATOM 0 HA TYR B 37 15.487 4.759 22.782 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.870 4.334 22.930 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.246 3.429 24.384 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.458 4.651 26.286 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.684 6.692 22.992 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.432 6.802 27.622 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.666 8.836 24.340 1.00 0.00 H new ATOM 0 HH TYR B 37 13.150 9.774 26.212 1.00 0.00 H new ATOM 515 N VAL B 38 17.113 3.203 24.002 1.00 0.00 N ATOM 516 CA VAL B 38 18.050 2.643 24.960 1.00 0.00 C ATOM 517 C VAL B 38 18.800 3.780 25.658 1.00 0.00 C ATOM 518 O VAL B 38 19.208 4.746 25.015 1.00 0.00 O ATOM 519 CB VAL B 38 18.984 1.652 24.262 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.032 1.108 25.234 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.191 0.514 23.616 1.00 0.00 C ATOM 0 H VAL B 38 17.535 3.523 23.130 1.00 0.00 H new ATOM 0 HA VAL B 38 17.519 2.082 25.729 1.00 0.00 H new ATOM 0 HB VAL B 38 19.509 2.187 23.470 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.683 0.406 24.712 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.628 1.933 25.626 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.534 0.597 26.058 1.00 0.00 H new ATOM 0 HG21 VAL B 38 18.878 -0.176 23.127 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.627 -0.018 24.383 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.502 0.924 22.878 1.00 0.00 H new ATOM 531 N ARG B 39 18.957 3.628 26.965 1.00 0.00 N ATOM 532 CA ARG B 39 19.650 4.630 27.757 1.00 0.00 C ATOM 533 C ARG B 39 20.779 3.983 28.562 1.00 0.00 C ATOM 534 O ARG B 39 20.580 2.947 29.193 1.00 0.00 O ATOM 535 CB ARG B 39 18.689 5.336 28.715 1.00 0.00 C ATOM 536 CG ARG B 39 19.200 6.733 29.074 1.00 0.00 C ATOM 537 CD ARG B 39 18.211 7.461 29.987 1.00 0.00 C ATOM 538 NE ARG B 39 18.621 7.310 31.401 1.00 0.00 N ATOM 539 CZ ARG B 39 17.837 7.623 32.454 1.00 0.00 C ATOM 540 NH1 ARG B 39 16.593 8.109 32.261 1.00 0.00 N ATOM 541 NH2 ARG B 39 18.306 7.448 33.675 1.00 0.00 N ATOM 0 H ARG B 39 18.616 2.826 27.495 1.00 0.00 H new ATOM 0 HA ARG B 39 20.066 5.367 27.070 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.703 5.412 28.256 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.573 4.743 29.622 1.00 0.00 H new ATOM 0 HG2 ARG B 39 20.168 6.654 29.570 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.355 7.313 28.164 1.00 0.00 H new ATOM 0 HD2 ARG B 39 18.170 8.518 29.723 1.00 0.00 H new ATOM 0 HD3 ARG B 39 17.208 7.058 29.846 1.00 0.00 H new ATOM 0 HE ARG B 39 19.555 6.947 31.592 1.00 0.00 H new ATOM 0 HH11 ARG B 39 16.239 8.242 31.314 1.00 0.00 H new ATOM 0 HH12 ARG B 39 16.007 8.343 33.062 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.248 7.081 33.812 1.00 0.00 H new ATOM 0 HH22 ARG B 39 17.727 7.680 34.482 1.00 0.00 H new ATOM 554 N ILE B 40 21.938 4.622 28.513 1.00 0.00 N ATOM 555 CA ILE B 40 23.099 4.122 29.231 1.00 0.00 C ATOM 556 C ILE B 40 23.832 5.294 29.886 1.00 0.00 C ATOM 557 O ILE B 40 23.634 6.446 29.505 1.00 0.00 O ATOM 558 CB ILE B 40 23.982 3.285 28.303 1.00 0.00 C ATOM 559 CG1 ILE B 40 23.245 2.031 27.828 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.315 2.947 28.974 1.00 0.00 C ATOM 561 CD1 ILE B 40 22.982 2.088 26.321 1.00 0.00 C ATOM 0 H ILE B 40 22.099 5.481 27.988 1.00 0.00 H new ATOM 0 HA ILE B 40 22.792 3.450 30.033 1.00 0.00 H new ATOM 0 HB ILE B 40 24.208 3.880 27.418 1.00 0.00 H new ATOM 0 HG12 ILE B 40 23.836 1.146 28.065 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.300 1.936 28.363 1.00 0.00 H new ATOM 0 HG21 ILE B 40 25.924 2.352 28.294 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.842 3.869 29.221 1.00 0.00 H new ATOM 0 HG23 ILE B 40 25.130 2.380 29.886 1.00 0.00 H new ATOM 0 HD11 ILE B 40 22.457 1.185 26.009 1.00 0.00 H new ATOM 0 HD12 ILE B 40 22.371 2.961 26.091 1.00 0.00 H new ATOM 0 HD13 ILE B 40 23.930 2.159 25.789 1.00 0.00 H new ATOM 573 N ARG B 41 24.664 4.959 30.862 1.00 0.00 N ATOM 574 CA ARG B 41 25.428 5.969 31.574 1.00 0.00 C ATOM 575 C ARG B 41 24.567 7.210 31.820 1.00 0.00 C ATOM 576 O ARG B 41 23.876 7.299 32.833 1.00 0.00 O ATOM 577 CB ARG B 41 26.677 6.371 30.787 1.00 0.00 C ATOM 578 CG ARG B 41 27.734 5.265 30.834 1.00 0.00 C ATOM 579 CD ARG B 41 28.319 5.125 32.240 1.00 0.00 C ATOM 580 NE ARG B 41 29.746 5.517 32.236 1.00 0.00 N ATOM 581 CZ ARG B 41 30.565 5.404 33.303 1.00 0.00 C ATOM 582 NH1 ARG B 41 30.104 4.909 34.472 1.00 0.00 N ATOM 583 NH2 ARG B 41 31.824 5.785 33.187 1.00 0.00 N ATOM 0 H ARG B 41 24.825 4.002 31.176 1.00 0.00 H new ATOM 0 HA ARG B 41 25.736 5.541 32.528 1.00 0.00 H new ATOM 0 HB2 ARG B 41 26.408 6.578 29.751 1.00 0.00 H new ATOM 0 HB3 ARG B 41 27.090 7.292 31.199 1.00 0.00 H new ATOM 0 HG2 ARG B 41 27.289 4.319 30.525 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.531 5.489 30.125 1.00 0.00 H new ATOM 0 HD2 ARG B 41 27.763 5.751 32.938 1.00 0.00 H new ATOM 0 HD3 ARG B 41 28.217 4.096 32.584 1.00 0.00 H new ATOM 0 HE ARG B 41 30.135 5.896 31.373 1.00 0.00 H new ATOM 0 HH11 ARG B 41 29.130 4.617 34.554 1.00 0.00 H new ATOM 0 HH12 ARG B 41 30.730 4.827 35.273 1.00 0.00 H new ATOM 0 HH21 ARG B 41 32.164 6.158 32.301 1.00 0.00 H new ATOM 0 HH22 ARG B 41 32.456 5.706 33.984 1.00 0.00 H new ATOM 596 N GLY B 42 24.638 8.136 30.876 1.00 0.00 N ATOM 597 CA GLY B 42 23.874 9.368 30.977 1.00 0.00 C ATOM 598 C GLY B 42 23.541 9.923 29.591 1.00 0.00 C ATOM 599 O GLY B 42 23.535 11.136 29.389 1.00 0.00 O ATOM 0 H GLY B 42 25.213 8.058 30.037 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.953 9.184 31.530 1.00 0.00 H new ATOM 0 HA3 GLY B 42 24.442 10.107 31.541 1.00 0.00 H new ATOM 603 N VAL B 43 23.272 9.008 28.671 1.00 0.00 N ATOM 604 CA VAL B 43 22.939 9.390 27.309 1.00 0.00 C ATOM 605 C VAL B 43 21.802 8.503 26.799 1.00 0.00 C ATOM 606 O VAL B 43 21.876 7.279 26.891 1.00 0.00 O ATOM 607 CB VAL B 43 24.189 9.328 26.428 1.00 0.00 C ATOM 608 CG1 VAL B 43 24.114 10.355 25.297 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.457 9.520 27.261 1.00 0.00 C ATOM 0 H VAL B 43 23.278 8.002 28.842 1.00 0.00 H new ATOM 0 HA VAL B 43 22.586 10.421 27.276 1.00 0.00 H new ATOM 0 HB VAL B 43 24.232 8.337 25.977 1.00 0.00 H new ATOM 0 HG11 VAL B 43 25.014 10.290 24.686 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.240 10.152 24.678 1.00 0.00 H new ATOM 0 HG13 VAL B 43 24.034 11.357 25.720 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.330 9.472 26.611 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.425 10.492 27.754 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.521 8.734 28.013 1.00 0.00 H new ATOM 619 N LEU B 44 20.777 9.156 26.271 1.00 0.00 N ATOM 620 CA LEU B 44 19.626 8.442 25.745 1.00 0.00 C ATOM 621 C LEU B 44 19.784 8.272 24.233 1.00 0.00 C ATOM 622 O LEU B 44 19.742 9.249 23.487 1.00 0.00 O ATOM 623 CB LEU B 44 18.328 9.143 26.153 1.00 0.00 C ATOM 624 CG LEU B 44 17.161 9.018 25.172 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.783 7.552 24.952 1.00 0.00 C ATOM 626 CD2 LEU B 44 15.967 9.856 25.631 1.00 0.00 C ATOM 0 H LEU B 44 20.720 10.172 26.196 1.00 0.00 H new ATOM 0 HA LEU B 44 19.569 7.442 26.174 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.011 8.745 27.117 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.541 10.202 26.300 1.00 0.00 H new ATOM 0 HG LEU B 44 17.481 9.415 24.209 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.951 7.492 24.251 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.639 7.012 24.547 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.489 7.105 25.902 1.00 0.00 H new ATOM 0 HD21 LEU B 44 15.151 9.749 24.916 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.637 9.513 26.612 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.260 10.904 25.693 1.00 0.00 H new ATOM 638 N VAL B 45 19.961 7.024 23.825 1.00 0.00 N ATOM 639 CA VAL B 45 20.125 6.713 22.415 1.00 0.00 C ATOM 640 C VAL B 45 18.793 6.220 21.848 1.00 0.00 C ATOM 641 O VAL B 45 18.565 5.016 21.745 1.00 0.00 O ATOM 642 CB VAL B 45 21.263 5.707 22.230 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.801 5.746 20.798 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.383 5.953 23.243 1.00 0.00 C ATOM 0 H VAL B 45 19.994 6.216 24.446 1.00 0.00 H new ATOM 0 HA VAL B 45 20.405 7.606 21.857 1.00 0.00 H new ATOM 0 HB VAL B 45 20.861 4.710 22.411 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.609 5.022 20.693 1.00 0.00 H new ATOM 0 HG12 VAL B 45 21.000 5.499 20.101 1.00 0.00 H new ATOM 0 HG13 VAL B 45 22.178 6.745 20.578 1.00 0.00 H new ATOM 0 HG21 VAL B 45 23.179 5.224 23.089 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.781 6.959 23.108 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.988 5.851 24.254 1.00 0.00 H new ATOM 654 N ARG B 46 17.947 7.177 21.494 1.00 0.00 N ATOM 655 CA ARG B 46 16.643 6.855 20.940 1.00 0.00 C ATOM 656 C ARG B 46 16.626 7.122 19.433 1.00 0.00 C ATOM 657 O ARG B 46 17.366 7.973 18.942 1.00 0.00 O ATOM 658 CB ARG B 46 15.541 7.678 21.609 1.00 0.00 C ATOM 659 CG ARG B 46 14.248 7.631 20.792 1.00 0.00 C ATOM 660 CD ARG B 46 13.151 8.470 21.452 1.00 0.00 C ATOM 661 NE ARG B 46 12.963 9.734 20.707 1.00 0.00 N ATOM 662 CZ ARG B 46 12.096 10.704 21.068 1.00 0.00 C ATOM 663 NH1 ARG B 46 11.329 10.562 22.170 1.00 0.00 N ATOM 664 NH2 ARG B 46 12.010 11.793 20.327 1.00 0.00 N ATOM 0 H ARG B 46 18.139 8.175 21.580 1.00 0.00 H new ATOM 0 HA ARG B 46 16.455 5.798 21.128 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.355 7.296 22.613 1.00 0.00 H new ATOM 0 HB3 ARG B 46 15.869 8.712 21.718 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.437 8.001 19.784 1.00 0.00 H new ATOM 0 HG3 ARG B 46 13.912 6.599 20.695 1.00 0.00 H new ATOM 0 HD2 ARG B 46 12.217 7.909 21.474 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.419 8.685 22.487 1.00 0.00 H new ATOM 0 HE ARG B 46 13.524 9.882 19.868 1.00 0.00 H new ATOM 0 HH11 ARG B 46 11.402 9.717 22.737 1.00 0.00 H new ATOM 0 HH12 ARG B 46 10.677 11.300 22.436 1.00 0.00 H new ATOM 0 HH21 ARG B 46 12.593 11.892 19.496 1.00 0.00 H new ATOM 0 HH22 ARG B 46 11.360 12.536 20.585 1.00 0.00 H new ATOM 677 N TYR B 47 15.773 6.380 18.742 1.00 0.00 N ATOM 678 CA TYR B 47 15.650 6.527 17.302 1.00 0.00 C ATOM 679 C TYR B 47 14.185 6.446 16.866 1.00 0.00 C ATOM 680 O TYR B 47 13.416 5.653 17.406 1.00 0.00 O ATOM 681 CB TYR B 47 16.417 5.352 16.692 1.00 0.00 C ATOM 682 CG TYR B 47 16.669 5.487 15.189 1.00 0.00 C ATOM 683 CD1 TYR B 47 15.611 5.434 14.304 1.00 0.00 C ATOM 684 CD2 TYR B 47 17.954 5.663 14.718 1.00 0.00 C ATOM 685 CE1 TYR B 47 15.849 5.562 12.889 1.00 0.00 C ATOM 686 CE2 TYR B 47 18.192 5.790 13.303 1.00 0.00 C ATOM 687 CZ TYR B 47 17.128 5.733 12.459 1.00 0.00 C ATOM 688 OH TYR B 47 17.352 5.854 11.123 1.00 0.00 O ATOM 0 H TYR B 47 15.161 5.675 19.153 1.00 0.00 H new ATOM 0 HA TYR B 47 16.039 7.493 16.980 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.375 5.252 17.203 1.00 0.00 H new ATOM 0 HB3 TYR B 47 15.860 4.433 16.876 1.00 0.00 H new ATOM 0 HD1 TYR B 47 14.605 5.297 14.672 1.00 0.00 H new ATOM 0 HD2 TYR B 47 18.782 5.706 15.411 1.00 0.00 H new ATOM 0 HE1 TYR B 47 15.030 5.523 12.186 1.00 0.00 H new ATOM 0 HE2 TYR B 47 19.193 5.927 12.921 1.00 0.00 H new ATOM 0 HH TYR B 47 18.311 5.972 10.962 1.00 0.00 H new ATOM 698 N ARG B 48 13.845 7.277 15.892 1.00 0.00 N ATOM 699 CA ARG B 48 12.486 7.310 15.377 1.00 0.00 C ATOM 700 C ARG B 48 12.486 7.730 13.906 1.00 0.00 C ATOM 701 O ARG B 48 12.654 8.908 13.593 1.00 0.00 O ATOM 702 CB ARG B 48 11.617 8.282 16.178 1.00 0.00 C ATOM 703 CG ARG B 48 12.419 9.513 16.603 1.00 0.00 C ATOM 704 CD ARG B 48 11.654 10.801 16.293 1.00 0.00 C ATOM 705 NE ARG B 48 11.831 11.773 17.394 1.00 0.00 N ATOM 706 CZ ARG B 48 11.008 12.819 17.621 1.00 0.00 C ATOM 707 NH1 ARG B 48 9.941 13.036 16.823 1.00 0.00 N ATOM 708 NH2 ARG B 48 11.262 13.625 18.634 1.00 0.00 N ATOM 0 H ARG B 48 14.486 7.933 15.446 1.00 0.00 H new ATOM 0 HA ARG B 48 12.071 6.307 15.472 1.00 0.00 H new ATOM 0 HB2 ARG B 48 10.762 8.591 15.577 1.00 0.00 H new ATOM 0 HB3 ARG B 48 11.221 7.779 17.060 1.00 0.00 H new ATOM 0 HG2 ARG B 48 12.633 9.461 17.671 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.378 9.522 16.086 1.00 0.00 H new ATOM 0 HD2 ARG B 48 12.012 11.230 15.357 1.00 0.00 H new ATOM 0 HD3 ARG B 48 10.595 10.581 16.158 1.00 0.00 H new ATOM 0 HE ARG B 48 12.625 11.645 18.021 1.00 0.00 H new ATOM 0 HH11 ARG B 48 9.752 12.408 16.042 1.00 0.00 H new ATOM 0 HH12 ARG B 48 9.324 13.828 17.001 1.00 0.00 H new ATOM 0 HH21 ARG B 48 12.070 13.453 19.232 1.00 0.00 H new ATOM 0 HH22 ARG B 48 10.650 14.420 18.819 1.00 0.00 H new ATOM 721 N ARG B 49 12.296 6.744 13.042 1.00 0.00 N ATOM 722 CA ARG B 49 12.272 6.997 11.611 1.00 0.00 C ATOM 723 C ARG B 49 12.043 5.692 10.845 1.00 0.00 C ATOM 724 O ARG B 49 12.140 4.607 11.417 1.00 0.00 O ATOM 725 CB ARG B 49 13.583 7.631 11.142 1.00 0.00 C ATOM 726 CG ARG B 49 13.349 8.546 9.938 1.00 0.00 C ATOM 727 CD ARG B 49 13.669 7.822 8.629 1.00 0.00 C ATOM 728 NE ARG B 49 14.964 8.296 8.091 1.00 0.00 N ATOM 729 CZ ARG B 49 15.692 7.627 7.173 1.00 0.00 C ATOM 730 NH1 ARG B 49 15.258 6.447 6.681 1.00 0.00 N ATOM 731 NH2 ARG B 49 16.836 8.144 6.763 1.00 0.00 N ATOM 0 H ARG B 49 12.157 5.768 13.305 1.00 0.00 H new ATOM 0 HA ARG B 49 11.454 7.689 11.410 1.00 0.00 H new ATOM 0 HB2 ARG B 49 14.027 8.203 11.957 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.295 6.849 10.876 1.00 0.00 H new ATOM 0 HG2 ARG B 49 12.312 8.882 9.928 1.00 0.00 H new ATOM 0 HG3 ARG B 49 13.971 9.436 10.027 1.00 0.00 H new ATOM 0 HD2 ARG B 49 13.709 6.746 8.799 1.00 0.00 H new ATOM 0 HD3 ARG B 49 12.877 8.001 7.902 1.00 0.00 H new ATOM 0 HE ARG B 49 15.329 9.184 8.436 1.00 0.00 H new ATOM 0 HH11 ARG B 49 14.373 6.055 7.003 1.00 0.00 H new ATOM 0 HH12 ARG B 49 15.815 5.948 5.987 1.00 0.00 H new ATOM 0 HH21 ARG B 49 17.157 9.036 7.140 1.00 0.00 H new ATOM 0 HH22 ARG B 49 17.399 7.651 6.069 1.00 0.00 H new ATOM 744 N CYS B 50 11.742 5.841 9.564 1.00 0.00 N ATOM 745 CA CYS B 50 11.498 4.688 8.714 1.00 0.00 C ATOM 746 C CYS B 50 12.119 4.962 7.342 1.00 0.00 C ATOM 747 O CYS B 50 11.903 6.024 6.760 1.00 0.00 O ATOM 748 CB CYS B 50 10.005 4.367 8.611 1.00 0.00 C ATOM 749 SG CYS B 50 9.051 4.652 10.146 1.00 0.00 S ATOM 0 H CYS B 50 11.661 6.743 9.094 1.00 0.00 H new ATOM 0 HA CYS B 50 11.963 3.805 9.152 1.00 0.00 H new ATOM 0 HB2 CYS B 50 9.572 4.971 7.814 1.00 0.00 H new ATOM 0 HB3 CYS B 50 9.892 3.323 8.318 1.00 0.00 H new ATOM 754 N TRP B 51 12.877 3.985 6.866 1.00 0.00 N ATOM 755 CA TRP B 51 13.530 4.107 5.574 1.00 0.00 C ATOM 756 C TRP B 51 12.579 3.557 4.509 1.00 0.00 C ATOM 757 O TRP B 51 11.526 3.012 4.835 1.00 0.00 O ATOM 758 CB TRP B 51 14.891 3.407 5.579 1.00 0.00 C ATOM 759 CG TRP B 51 15.463 3.149 4.184 1.00 0.00 C ATOM 760 CD1 TRP B 51 16.520 3.734 3.605 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.963 2.209 3.210 1.00 0.00 C ATOM 762 NE1 TRP B 51 16.737 3.242 2.334 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.760 2.285 2.086 1.00 0.00 C ATOM 764 CE3 TRP B 51 13.872 1.324 3.276 1.00 0.00 C ATOM 765 CZ2 TRP B 51 15.552 1.502 0.944 1.00 0.00 C ATOM 766 CZ3 TRP B 51 13.678 0.548 2.127 1.00 0.00 C ATOM 767 CH2 TRP B 51 14.471 0.613 0.988 1.00 0.00 C ATOM 0 H TRP B 51 13.053 3.106 7.352 1.00 0.00 H new ATOM 0 HA TRP B 51 13.741 5.152 5.346 1.00 0.00 H new ATOM 0 HB2 TRP B 51 15.598 4.014 6.144 1.00 0.00 H new ATOM 0 HB3 TRP B 51 14.797 2.456 6.104 1.00 0.00 H new ATOM 0 HD1 TRP B 51 17.126 4.495 4.074 1.00 0.00 H new ATOM 0 HE1 TRP B 51 17.478 3.528 1.694 1.00 0.00 H new ATOM 0 HE3 TRP B 51 13.234 1.249 4.144 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 16.191 1.579 0.076 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 12.854 -0.150 2.126 1.00 0.00 H new ATOM 0 HH2 TRP B 51 14.255 -0.020 0.140 1.00 0.00 H new