USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 285 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 23 GLN : amide:sc= -0.391 K(o=0.37,f=-2.5!) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 151:sc= 0.762 (180deg=0.257) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -172:sc= -4.99! (180deg=-5.05!) USER MOD Single : A 33 SER OG : rot -120:sc= 0.64 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 4 -2.350 6.211 -0.824 1.00 0.00 N ATOM 40 CA LEU A 4 -3.709 5.619 -0.976 1.00 0.00 C ATOM 41 C LEU A 4 -3.661 4.393 -1.891 1.00 0.00 C ATOM 42 O LEU A 4 -2.822 4.284 -2.762 1.00 0.00 O ATOM 43 CB LEU A 4 -4.558 6.728 -1.598 1.00 0.00 C ATOM 44 CG LEU A 4 -4.216 6.866 -3.081 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.383 6.346 -3.924 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.964 8.340 -3.411 1.00 0.00 C ATOM 0 HA LEU A 4 -4.118 5.280 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.617 6.499 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.376 7.671 -1.083 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.321 6.286 -3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.140 6.444 -4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.563 5.297 -3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.279 6.926 -3.702 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.720 8.439 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.859 8.921 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.133 8.710 -2.811 1.00 0.00 H new ATOM 58 N ASP A 5 -4.555 3.468 -1.685 1.00 0.00 N ATOM 59 CA ASP A 5 -4.573 2.238 -2.523 1.00 0.00 C ATOM 60 C ASP A 5 -5.269 2.496 -3.864 1.00 0.00 C ATOM 61 O ASP A 5 -5.998 3.455 -4.026 1.00 0.00 O ATOM 62 CB ASP A 5 -5.363 1.226 -1.697 1.00 0.00 C ATOM 63 CG ASP A 5 -6.832 1.651 -1.641 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.079 2.840 -1.523 1.00 0.00 O ATOM 65 OD2 ASP A 5 -7.684 0.782 -1.716 1.00 0.00 O ATOM 0 H ASP A 5 -5.279 3.512 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.568 1.891 -2.763 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.277 0.233 -2.139 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.953 1.163 -0.689 1.00 0.00 H new ATOM 70 N ARG A 6 -5.046 1.637 -4.824 1.00 0.00 N ATOM 71 CA ARG A 6 -5.684 1.812 -6.160 1.00 0.00 C ATOM 72 C ARG A 6 -6.820 0.799 -6.337 1.00 0.00 C ATOM 73 O ARG A 6 -7.636 0.915 -7.231 1.00 0.00 O ATOM 74 CB ARG A 6 -4.567 1.530 -7.165 1.00 0.00 C ATOM 75 CG ARG A 6 -4.050 2.848 -7.744 1.00 0.00 C ATOM 76 CD ARG A 6 -2.991 2.561 -8.815 1.00 0.00 C ATOM 77 NE ARG A 6 -3.532 1.414 -9.601 1.00 0.00 N ATOM 78 CZ ARG A 6 -4.433 1.615 -10.528 1.00 0.00 C ATOM 79 NH1 ARG A 6 -4.868 2.822 -10.772 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.900 0.605 -11.210 1.00 0.00 N ATOM 0 H ARG A 6 -4.445 0.817 -4.738 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.114 2.805 -6.287 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.754 0.992 -6.678 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.938 0.890 -7.966 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.875 3.415 -8.177 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.623 3.462 -6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.827 3.431 -9.450 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.031 2.311 -8.363 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.198 0.469 -9.415 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.505 3.612 -10.239 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.571 2.974 -11.496 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.562 -0.339 -11.020 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.603 0.759 -11.933 1.00 0.00 H new ATOM 94 N ILE A 7 -6.873 -0.196 -5.493 1.00 0.00 N ATOM 95 CA ILE A 7 -7.950 -1.223 -5.611 1.00 0.00 C ATOM 96 C ILE A 7 -8.481 -1.594 -4.221 1.00 0.00 C ATOM 97 O ILE A 7 -8.459 -0.792 -3.306 1.00 0.00 O ATOM 98 CB ILE A 7 -7.279 -2.425 -6.282 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.043 -2.847 -5.483 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.854 -2.046 -7.701 1.00 0.00 C ATOM 101 CD1 ILE A 7 -6.435 -3.899 -4.447 1.00 0.00 C ATOM 0 H ILE A 7 -6.217 -0.343 -4.726 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.805 -0.867 -6.186 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.987 -3.253 -6.317 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.284 -3.249 -6.154 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.605 -1.981 -4.988 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.376 -2.902 -8.179 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.731 -1.752 -8.277 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.151 -1.214 -7.660 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.553 -4.197 -3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.179 -3.482 -3.768 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.853 -4.770 -4.953 1.00 0.00 H new ATOM 113 N PHE A 8 -8.967 -2.796 -4.049 1.00 0.00 N ATOM 114 CA PHE A 8 -9.501 -3.194 -2.712 1.00 0.00 C ATOM 115 C PHE A 8 -8.968 -4.569 -2.290 1.00 0.00 C ATOM 116 O PHE A 8 -8.865 -4.865 -1.117 1.00 0.00 O ATOM 117 CB PHE A 8 -11.017 -3.246 -2.891 1.00 0.00 C ATOM 118 CG PHE A 8 -11.675 -3.330 -1.534 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.422 -2.347 -0.570 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.536 -4.394 -1.240 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.032 -2.427 0.689 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.145 -4.474 0.019 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.893 -3.491 0.983 1.00 0.00 C ATOM 0 H PHE A 8 -9.017 -3.515 -4.771 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.198 -2.493 -1.934 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.363 -2.359 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.294 -4.109 -3.497 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.757 -1.527 -0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.731 -5.153 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.838 -1.668 1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.809 -5.295 0.246 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.363 -3.553 1.954 1.00 0.00 H new ATOM 133 N VAL A 9 -8.635 -5.415 -3.227 1.00 0.00 N ATOM 134 CA VAL A 9 -8.118 -6.766 -2.855 1.00 0.00 C ATOM 135 C VAL A 9 -6.717 -6.662 -2.246 1.00 0.00 C ATOM 136 O VAL A 9 -5.780 -7.298 -2.686 1.00 0.00 O ATOM 137 CB VAL A 9 -8.096 -7.552 -4.165 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.862 -7.177 -4.993 1.00 0.00 C ATOM 139 CG2 VAL A 9 -8.062 -9.050 -3.856 1.00 0.00 C ATOM 0 H VAL A 9 -8.697 -5.232 -4.229 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.738 -7.253 -2.102 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.992 -7.310 -4.737 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.861 -7.746 -5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.886 -6.111 -5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.960 -7.407 -4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.046 -9.614 -4.789 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.168 -9.282 -3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.947 -9.323 -3.282 1.00 0.00 H new ATOM 149 N CYS A 10 -6.572 -5.868 -1.225 1.00 0.00 N ATOM 150 CA CYS A 10 -5.242 -5.720 -0.573 1.00 0.00 C ATOM 151 C CYS A 10 -5.198 -6.554 0.709 1.00 0.00 C ATOM 152 O CYS A 10 -4.169 -7.076 1.087 1.00 0.00 O ATOM 153 CB CYS A 10 -5.120 -4.231 -0.252 1.00 0.00 C ATOM 154 SG CYS A 10 -4.858 -3.305 -1.781 1.00 0.00 S ATOM 0 H CYS A 10 -7.321 -5.312 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.425 -6.063 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.023 -3.881 0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.290 -4.063 0.434 1.00 0.00 H new ATOM 159 N THR A 11 -6.311 -6.687 1.379 1.00 0.00 N ATOM 160 CA THR A 11 -6.332 -7.493 2.631 1.00 0.00 C ATOM 161 C THR A 11 -5.645 -8.837 2.388 1.00 0.00 C ATOM 162 O THR A 11 -4.601 -9.122 2.939 1.00 0.00 O ATOM 163 CB THR A 11 -7.814 -7.696 2.949 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.357 -6.486 3.459 1.00 0.00 O ATOM 165 CG2 THR A 11 -7.965 -8.807 3.990 1.00 0.00 C ATOM 0 H THR A 11 -7.204 -6.273 1.113 1.00 0.00 H new ATOM 0 HA THR A 11 -5.807 -7.005 3.452 1.00 0.00 H new ATOM 0 HB THR A 11 -8.347 -7.978 2.041 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.307 -6.614 3.662 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.021 -8.952 4.217 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.548 -9.734 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.433 -8.528 4.900 1.00 0.00 H new ATOM 173 N SER A 12 -6.218 -9.663 1.554 1.00 0.00 N ATOM 174 CA SER A 12 -5.590 -10.982 1.268 1.00 0.00 C ATOM 175 C SER A 12 -4.100 -10.791 0.978 1.00 0.00 C ATOM 176 O SER A 12 -3.254 -11.427 1.574 1.00 0.00 O ATOM 177 CB SER A 12 -6.319 -11.507 0.031 1.00 0.00 C ATOM 178 OG SER A 12 -7.671 -11.791 0.367 1.00 0.00 O ATOM 0 H SER A 12 -7.092 -9.481 1.060 1.00 0.00 H new ATOM 0 HA SER A 12 -5.668 -11.675 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.279 -10.768 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.828 -12.407 -0.340 1.00 0.00 H new ATOM 0 HG SER A 12 -8.141 -12.126 -0.425 1.00 0.00 H new ATOM 184 N TRP A 13 -3.773 -9.911 0.070 1.00 0.00 N ATOM 185 CA TRP A 13 -2.338 -9.674 -0.249 1.00 0.00 C ATOM 186 C TRP A 13 -1.533 -9.545 1.046 1.00 0.00 C ATOM 187 O TRP A 13 -0.577 -10.260 1.270 1.00 0.00 O ATOM 188 CB TRP A 13 -2.317 -8.355 -1.022 1.00 0.00 C ATOM 189 CG TRP A 13 -2.784 -8.584 -2.422 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.014 -9.796 -2.976 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.080 -7.597 -3.452 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.430 -9.616 -4.284 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.488 -8.279 -4.622 1.00 0.00 C ATOM 194 CE3 TRP A 13 -3.035 -6.193 -3.482 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.837 -7.589 -5.785 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.387 -5.495 -4.650 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.787 -6.192 -5.798 1.00 0.00 C ATOM 0 H TRP A 13 -4.436 -9.348 -0.463 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.899 -10.490 -0.824 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.958 -7.624 -0.530 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.308 -7.942 -1.028 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.893 -10.748 -2.480 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.665 -10.378 -4.920 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.728 -5.647 -2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.143 -8.131 -6.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.349 -4.416 -4.663 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.057 -5.650 -6.692 1.00 0.00 H new ATOM 208 N ALA A 14 -1.918 -8.637 1.902 1.00 0.00 N ATOM 209 CA ALA A 14 -1.182 -8.457 3.185 1.00 0.00 C ATOM 210 C ALA A 14 -0.980 -9.810 3.871 1.00 0.00 C ATOM 211 O ALA A 14 0.089 -10.117 4.360 1.00 0.00 O ATOM 212 CB ALA A 14 -2.081 -7.553 4.032 1.00 0.00 C ATOM 0 H ALA A 14 -2.712 -8.011 1.767 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.192 -8.025 3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.608 -7.372 4.997 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.231 -6.604 3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.045 -8.039 4.185 1.00 0.00 H new ATOM 218 N ARG A 15 -2.001 -10.622 3.912 1.00 0.00 N ATOM 219 CA ARG A 15 -1.870 -11.956 4.566 1.00 0.00 C ATOM 220 C ARG A 15 -0.982 -12.876 3.724 1.00 0.00 C ATOM 221 O ARG A 15 -0.663 -13.979 4.121 1.00 0.00 O ATOM 222 CB ARG A 15 -3.297 -12.502 4.629 1.00 0.00 C ATOM 223 CG ARG A 15 -3.679 -12.767 6.085 1.00 0.00 C ATOM 224 CD ARG A 15 -3.375 -14.226 6.435 1.00 0.00 C ATOM 225 NE ARG A 15 -3.865 -14.392 7.830 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.093 -15.585 8.309 1.00 0.00 C ATOM 227 NH1 ARG A 15 -3.893 -16.641 7.567 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.522 -15.722 9.533 1.00 0.00 N ATOM 0 H ARG A 15 -2.921 -10.420 3.521 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.411 -11.890 5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.991 -11.788 4.184 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.371 -13.422 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.124 -12.100 6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.738 -12.558 6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.881 -14.910 5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.308 -14.436 6.363 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.023 -13.571 8.414 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.557 -16.535 6.610 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.072 -17.571 7.945 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.679 -14.898 10.114 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.701 -16.653 9.910 1.00 0.00 H new ATOM 242 N LYS A 16 -0.585 -12.432 2.563 1.00 0.00 N ATOM 243 CA LYS A 16 0.278 -13.284 1.694 1.00 0.00 C ATOM 244 C LYS A 16 1.671 -12.667 1.554 1.00 0.00 C ATOM 245 O LYS A 16 2.438 -13.036 0.686 1.00 0.00 O ATOM 246 CB LYS A 16 -0.430 -13.307 0.341 1.00 0.00 C ATOM 247 CG LYS A 16 -1.281 -14.572 0.231 1.00 0.00 C ATOM 248 CD LYS A 16 -2.447 -14.323 -0.726 1.00 0.00 C ATOM 249 CE LYS A 16 -2.715 -15.587 -1.546 1.00 0.00 C ATOM 250 NZ LYS A 16 -3.539 -15.131 -2.699 1.00 0.00 N ATOM 0 H LYS A 16 -0.820 -11.517 2.178 1.00 0.00 H new ATOM 0 HA LYS A 16 0.415 -14.284 2.106 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.058 -12.423 0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.303 -13.278 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.673 -15.402 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.658 -14.856 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.339 -14.045 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.215 -13.489 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.784 -16.044 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.243 -16.336 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.763 -15.943 -3.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.422 -14.707 -2.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.008 -14.424 -3.247 1.00 0.00 H new ATOM 264 N GLY A 17 2.006 -11.728 2.396 1.00 0.00 N ATOM 265 CA GLY A 17 3.349 -11.089 2.301 1.00 0.00 C ATOM 266 C GLY A 17 3.456 -10.328 0.978 1.00 0.00 C ATOM 267 O GLY A 17 4.529 -9.943 0.555 1.00 0.00 O ATOM 0 H GLY A 17 1.409 -11.376 3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.500 -10.408 3.138 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.130 -11.847 2.362 1.00 0.00 H new ATOM 271 N PHE A 18 2.351 -10.111 0.323 1.00 0.00 N ATOM 272 CA PHE A 18 2.376 -9.378 -0.975 1.00 0.00 C ATOM 273 C PHE A 18 3.129 -8.051 -0.832 1.00 0.00 C ATOM 274 O PHE A 18 3.729 -7.566 -1.769 1.00 0.00 O ATOM 275 CB PHE A 18 0.905 -9.128 -1.306 1.00 0.00 C ATOM 276 CG PHE A 18 0.673 -9.338 -2.782 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.029 -10.552 -3.381 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.099 -8.320 -3.550 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.810 -10.748 -4.750 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.121 -8.515 -4.918 1.00 0.00 C ATOM 281 CZ PHE A 18 0.233 -9.729 -5.518 1.00 0.00 C ATOM 0 H PHE A 18 1.426 -10.411 0.631 1.00 0.00 H new ATOM 0 HA PHE A 18 2.886 -9.941 -1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.273 -9.803 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.627 -8.112 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.473 -11.338 -2.787 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.174 -7.383 -3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.086 -11.684 -5.213 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.564 -7.729 -5.511 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.061 -9.880 -6.574 1.00 0.00 H new ATOM 291 N CYS A 19 3.099 -7.458 0.331 1.00 0.00 N ATOM 292 CA CYS A 19 3.816 -6.162 0.520 1.00 0.00 C ATOM 293 C CYS A 19 5.331 -6.383 0.460 1.00 0.00 C ATOM 294 O CYS A 19 6.102 -5.449 0.368 1.00 0.00 O ATOM 295 CB CYS A 19 3.409 -5.677 1.913 1.00 0.00 C ATOM 296 SG CYS A 19 1.646 -5.268 1.926 1.00 0.00 S ATOM 0 H CYS A 19 2.612 -7.812 1.155 1.00 0.00 H new ATOM 0 HA CYS A 19 3.564 -5.438 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.618 -6.449 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.997 -4.802 2.190 1.00 0.00 H new ATOM 301 N ASP A 20 5.767 -7.613 0.519 1.00 0.00 N ATOM 302 CA ASP A 20 7.233 -7.886 0.474 1.00 0.00 C ATOM 303 C ASP A 20 7.631 -8.465 -0.885 1.00 0.00 C ATOM 304 O ASP A 20 8.711 -8.217 -1.385 1.00 0.00 O ATOM 305 CB ASP A 20 7.480 -8.910 1.583 1.00 0.00 C ATOM 306 CG ASP A 20 8.393 -8.300 2.646 1.00 0.00 C ATOM 307 OD1 ASP A 20 9.556 -8.082 2.347 1.00 0.00 O ATOM 308 OD2 ASP A 20 7.914 -8.059 3.743 1.00 0.00 O ATOM 0 H ASP A 20 5.173 -8.439 0.596 1.00 0.00 H new ATOM 0 HA ASP A 20 7.821 -6.979 0.614 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.533 -9.212 2.031 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.937 -9.808 1.168 1.00 0.00 H new ATOM 313 N VAL A 21 6.770 -9.237 -1.487 1.00 0.00 N ATOM 314 CA VAL A 21 7.102 -9.834 -2.812 1.00 0.00 C ATOM 315 C VAL A 21 6.637 -8.906 -3.938 1.00 0.00 C ATOM 316 O VAL A 21 7.413 -8.485 -4.773 1.00 0.00 O ATOM 317 CB VAL A 21 6.334 -11.154 -2.853 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.865 -12.020 -3.996 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.518 -11.893 -1.526 1.00 0.00 C ATOM 0 H VAL A 21 5.850 -9.481 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 21 8.174 -9.982 -2.944 1.00 0.00 H new ATOM 0 HB VAL A 21 5.275 -10.952 -3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.316 -12.961 -4.024 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.733 -11.495 -4.942 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.924 -12.222 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.970 -12.835 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.577 -12.094 -1.365 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.138 -11.277 -0.711 1.00 0.00 H new ATOM 329 N ARG A 22 5.375 -8.584 -3.959 1.00 0.00 N ATOM 330 CA ARG A 22 4.845 -7.681 -5.020 1.00 0.00 C ATOM 331 C ARG A 22 5.110 -6.219 -4.649 1.00 0.00 C ATOM 332 O ARG A 22 4.703 -5.316 -5.345 1.00 0.00 O ATOM 333 CB ARG A 22 3.344 -7.959 -5.069 1.00 0.00 C ATOM 334 CG ARG A 22 2.961 -8.415 -6.477 1.00 0.00 C ATOM 335 CD ARG A 22 3.562 -9.795 -6.749 1.00 0.00 C ATOM 336 NE ARG A 22 2.742 -10.358 -7.856 1.00 0.00 N ATOM 337 CZ ARG A 22 2.920 -9.940 -9.081 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.832 -9.043 -9.343 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.185 -10.425 -10.045 1.00 0.00 N ATOM 0 H ARG A 22 4.683 -8.909 -3.284 1.00 0.00 H new ATOM 0 HA ARG A 22 5.320 -7.856 -5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.081 -8.727 -4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.787 -7.061 -4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.876 -8.454 -6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.323 -7.698 -7.214 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.612 -9.720 -7.033 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.517 -10.428 -5.862 1.00 0.00 H new ATOM 0 HE ARG A 22 2.040 -11.071 -7.658 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.408 -8.666 -8.590 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.968 -8.719 -10.300 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.475 -11.128 -9.841 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.321 -10.101 -11.003 1.00 0.00 H new ATOM 353 N GLN A 23 5.772 -5.991 -3.543 1.00 0.00 N ATOM 354 CA GLN A 23 6.069 -4.595 -3.085 1.00 0.00 C ATOM 355 C GLN A 23 6.192 -3.614 -4.264 1.00 0.00 C ATOM 356 O GLN A 23 5.401 -2.704 -4.405 1.00 0.00 O ATOM 357 CB GLN A 23 7.402 -4.713 -2.346 1.00 0.00 C ATOM 358 CG GLN A 23 7.941 -3.316 -2.030 1.00 0.00 C ATOM 359 CD GLN A 23 8.700 -3.352 -0.702 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.605 -4.311 0.039 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.454 -2.342 -0.365 1.00 0.00 N ATOM 0 H GLN A 23 6.126 -6.723 -2.927 1.00 0.00 H new ATOM 0 HA GLN A 23 5.268 -4.201 -2.460 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.269 -5.279 -1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.120 -5.261 -2.956 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.601 -2.979 -2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.120 -2.602 -1.973 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.535 -1.537 -0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.963 -2.358 0.519 1.00 0.00 H new ATOM 370 N ARG A 24 7.180 -3.781 -5.105 1.00 0.00 N ATOM 371 CA ARG A 24 7.344 -2.842 -6.259 1.00 0.00 C ATOM 372 C ARG A 24 5.990 -2.567 -6.922 1.00 0.00 C ATOM 373 O ARG A 24 5.759 -1.507 -7.469 1.00 0.00 O ATOM 374 CB ARG A 24 8.283 -3.558 -7.230 1.00 0.00 C ATOM 375 CG ARG A 24 7.821 -5.003 -7.417 1.00 0.00 C ATOM 376 CD ARG A 24 8.904 -5.955 -6.908 1.00 0.00 C ATOM 377 NE ARG A 24 9.564 -6.476 -8.136 1.00 0.00 N ATOM 378 CZ ARG A 24 10.309 -7.547 -8.077 1.00 0.00 C ATOM 379 NH1 ARG A 24 10.481 -8.163 -6.939 1.00 0.00 N ATOM 380 NH2 ARG A 24 10.882 -8.001 -9.159 1.00 0.00 N ATOM 0 H ARG A 24 7.878 -4.522 -5.045 1.00 0.00 H new ATOM 0 HA ARG A 24 7.743 -1.877 -5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.293 -3.042 -8.190 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.303 -3.538 -6.847 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.890 -5.171 -6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.617 -5.197 -8.470 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.616 -5.436 -6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.473 -6.764 -6.317 1.00 0.00 H new ATOM 0 HE ARG A 24 9.434 -5.995 -9.026 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.033 -7.808 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.063 -8.999 -6.895 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.747 -7.519 -10.048 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.464 -8.837 -9.115 1.00 0.00 H new ATOM 394 N LEU A 25 5.094 -3.513 -6.873 1.00 0.00 N ATOM 395 CA LEU A 25 3.752 -3.314 -7.492 1.00 0.00 C ATOM 396 C LEU A 25 2.813 -2.634 -6.490 1.00 0.00 C ATOM 397 O LEU A 25 2.222 -1.611 -6.772 1.00 0.00 O ATOM 398 CB LEU A 25 3.264 -4.728 -7.823 1.00 0.00 C ATOM 399 CG LEU A 25 1.781 -4.698 -8.191 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.584 -5.343 -9.564 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.985 -5.485 -7.146 1.00 0.00 C ATOM 0 H LEU A 25 5.234 -4.420 -6.429 1.00 0.00 H new ATOM 0 HA LEU A 25 3.785 -2.678 -8.377 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.844 -5.137 -8.650 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.421 -5.385 -6.968 1.00 0.00 H new ATOM 0 HG LEU A 25 1.433 -3.665 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.527 -5.322 -9.827 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.155 -4.791 -10.311 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.930 -6.376 -9.534 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.074 -5.466 -7.405 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.335 -6.517 -7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.127 -5.033 -6.164 1.00 0.00 H new ATOM 413 N MET A 26 2.678 -3.194 -5.317 1.00 0.00 N ATOM 414 CA MET A 26 1.782 -2.583 -4.291 1.00 0.00 C ATOM 415 C MET A 26 2.248 -1.169 -3.944 1.00 0.00 C ATOM 416 O MET A 26 1.454 -0.306 -3.626 1.00 0.00 O ATOM 417 CB MET A 26 1.915 -3.484 -3.065 1.00 0.00 C ATOM 418 CG MET A 26 1.093 -4.756 -3.261 1.00 0.00 C ATOM 419 SD MET A 26 1.387 -5.869 -1.866 1.00 0.00 S ATOM 420 CE MET A 26 -0.268 -5.768 -1.143 1.00 0.00 C ATOM 0 H MET A 26 3.150 -4.049 -5.024 1.00 0.00 H new ATOM 0 HA MET A 26 0.754 -2.506 -4.646 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.962 -3.739 -2.903 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.574 -2.954 -2.175 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.033 -4.512 -3.331 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.370 -5.243 -4.196 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.275 -6.275 -0.178 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.542 -4.722 -1.006 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.986 -6.246 -1.809 1.00 0.00 H new ATOM 430 N LYS A 27 3.532 -0.935 -3.985 1.00 0.00 N ATOM 431 CA LYS A 27 4.067 0.417 -3.645 1.00 0.00 C ATOM 432 C LYS A 27 3.136 1.517 -4.163 1.00 0.00 C ATOM 433 O LYS A 27 2.729 2.395 -3.428 1.00 0.00 O ATOM 434 CB LYS A 27 5.424 0.488 -4.346 1.00 0.00 C ATOM 435 CG LYS A 27 6.179 1.733 -3.877 1.00 0.00 C ATOM 436 CD LYS A 27 7.536 1.323 -3.302 1.00 0.00 C ATOM 437 CE LYS A 27 7.738 1.993 -1.941 1.00 0.00 C ATOM 438 NZ LYS A 27 8.121 0.887 -1.021 1.00 0.00 N ATOM 0 H LYS A 27 4.238 -1.625 -4.241 1.00 0.00 H new ATOM 0 HA LYS A 27 4.150 0.565 -2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.006 -0.407 -4.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.285 0.520 -5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.319 2.422 -4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.597 2.261 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.586 0.239 -3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.335 1.614 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.516 2.755 -1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.827 2.488 -1.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.727 1.260 -0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.264 0.469 -0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.640 0.158 -1.551 1.00 0.00 H new ATOM 452 N ARG A 28 2.800 1.479 -5.422 1.00 0.00 N ATOM 453 CA ARG A 28 1.899 2.525 -5.986 1.00 0.00 C ATOM 454 C ARG A 28 0.467 1.997 -6.095 1.00 0.00 C ATOM 455 O ARG A 28 -0.442 2.711 -6.472 1.00 0.00 O ATOM 456 CB ARG A 28 2.476 2.824 -7.371 1.00 0.00 C ATOM 457 CG ARG A 28 2.071 1.721 -8.353 1.00 0.00 C ATOM 458 CD ARG A 28 2.686 2.006 -9.726 1.00 0.00 C ATOM 459 NE ARG A 28 1.699 1.477 -10.710 1.00 0.00 N ATOM 460 CZ ARG A 28 0.580 2.115 -10.925 1.00 0.00 C ATOM 461 NH1 ARG A 28 0.306 3.205 -10.261 1.00 0.00 N ATOM 462 NH2 ARG A 28 -0.270 1.659 -11.805 1.00 0.00 N ATOM 0 H ARG A 28 3.110 0.769 -6.086 1.00 0.00 H new ATOM 0 HA ARG A 28 1.851 3.416 -5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.114 3.789 -7.725 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.562 2.892 -7.315 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.408 0.752 -7.986 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.985 1.672 -8.433 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.853 3.074 -9.870 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.653 1.515 -9.835 1.00 0.00 H new ATOM 0 HE ARG A 28 1.898 0.614 -11.217 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.967 3.562 -9.571 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.569 3.700 -10.432 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.059 0.806 -12.323 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.145 2.156 -11.974 1.00 0.00 H new ATOM 476 N LEU A 29 0.261 0.749 -5.779 1.00 0.00 N ATOM 477 CA LEU A 29 -1.110 0.173 -5.878 1.00 0.00 C ATOM 478 C LEU A 29 -1.794 0.171 -4.501 1.00 0.00 C ATOM 479 O LEU A 29 -2.939 0.553 -4.374 1.00 0.00 O ATOM 480 CB LEU A 29 -0.885 -1.248 -6.426 1.00 0.00 C ATOM 481 CG LEU A 29 -1.642 -2.289 -5.598 1.00 0.00 C ATOM 482 CD1 LEU A 29 -3.143 -2.144 -5.844 1.00 0.00 C ATOM 483 CD2 LEU A 29 -1.192 -3.688 -6.016 1.00 0.00 C ATOM 0 H LEU A 29 0.982 0.103 -5.457 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.773 0.747 -6.525 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.214 -1.296 -7.464 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.180 -1.479 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.432 -2.136 -4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.682 -2.886 -5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.465 -1.144 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.355 -2.298 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.728 -4.433 -5.429 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.405 -3.838 -7.074 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.121 -3.792 -5.843 1.00 0.00 H new ATOM 495 N CYS A 30 -1.116 -0.258 -3.471 1.00 0.00 N ATOM 496 CA CYS A 30 -1.764 -0.275 -2.125 1.00 0.00 C ATOM 497 C CYS A 30 -0.751 0.050 -1.024 1.00 0.00 C ATOM 498 O CYS A 30 -0.287 -0.828 -0.326 1.00 0.00 O ATOM 499 CB CYS A 30 -2.300 -1.696 -1.953 1.00 0.00 C ATOM 500 SG CYS A 30 -3.930 -1.619 -1.173 1.00 0.00 S ATOM 0 H CYS A 30 -0.153 -0.594 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.553 0.473 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.369 -2.192 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.617 -2.285 -1.341 1.00 0.00 H new ATOM 505 N PRO A 31 -0.453 1.314 -0.904 1.00 0.00 N ATOM 506 CA PRO A 31 0.502 1.776 0.126 1.00 0.00 C ATOM 507 C PRO A 31 -0.200 1.883 1.484 1.00 0.00 C ATOM 508 O PRO A 31 0.428 1.841 2.524 1.00 0.00 O ATOM 509 CB PRO A 31 0.918 3.155 -0.370 1.00 0.00 C ATOM 510 CG PRO A 31 -0.221 3.634 -1.218 1.00 0.00 C ATOM 511 CD PRO A 31 -0.971 2.420 -1.714 1.00 0.00 C ATOM 0 HA PRO A 31 1.347 1.102 0.264 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.100 3.834 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.842 3.103 -0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.881 4.281 -0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.149 4.223 -2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.047 2.537 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.795 2.251 -2.776 1.00 0.00 H new ATOM 519 N ARG A 32 -1.499 2.027 1.483 1.00 0.00 N ATOM 520 CA ARG A 32 -2.239 2.145 2.773 1.00 0.00 C ATOM 521 C ARG A 32 -2.156 0.828 3.556 1.00 0.00 C ATOM 522 O ARG A 32 -2.335 0.797 4.757 1.00 0.00 O ATOM 523 CB ARG A 32 -3.685 2.470 2.371 1.00 0.00 C ATOM 524 CG ARG A 32 -4.465 1.181 2.087 1.00 0.00 C ATOM 525 CD ARG A 32 -5.103 0.664 3.381 1.00 0.00 C ATOM 526 NE ARG A 32 -6.521 1.130 3.327 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.903 2.219 3.955 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.055 2.933 4.651 1.00 0.00 N ATOM 529 NH2 ARG A 32 -8.151 2.597 3.883 1.00 0.00 N ATOM 0 H ARG A 32 -2.079 2.068 0.645 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.824 2.913 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.174 3.030 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.689 3.107 1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.237 1.369 1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.798 0.425 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.047 -0.423 3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.591 1.059 4.258 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.205 0.593 2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.078 2.647 4.713 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.371 3.775 5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.820 2.048 3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.457 3.441 4.367 1.00 0.00 H new ATOM 543 N SER A 33 -1.884 -0.257 2.882 1.00 0.00 N ATOM 544 CA SER A 33 -1.787 -1.568 3.585 1.00 0.00 C ATOM 545 C SER A 33 -0.335 -1.845 3.983 1.00 0.00 C ATOM 546 O SER A 33 -0.038 -2.140 5.124 1.00 0.00 O ATOM 547 CB SER A 33 -2.272 -2.600 2.569 1.00 0.00 C ATOM 548 OG SER A 33 -1.846 -2.214 1.269 1.00 0.00 O ATOM 0 H SER A 33 -1.725 -0.292 1.875 1.00 0.00 H new ATOM 0 HA SER A 33 -2.378 -1.592 4.501 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.876 -3.585 2.817 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.359 -2.676 2.601 1.00 0.00 H new ATOM 0 HG SER A 33 -2.628 -2.088 0.692 1.00 0.00 H new ATOM 554 N CYS A 34 0.574 -1.748 3.050 1.00 0.00 N ATOM 555 CA CYS A 34 2.009 -2.001 3.374 1.00 0.00 C ATOM 556 C CYS A 34 2.651 -0.717 3.905 1.00 0.00 C ATOM 557 O CYS A 34 3.834 -0.669 4.179 1.00 0.00 O ATOM 558 CB CYS A 34 2.672 -2.412 2.053 1.00 0.00 C ATOM 559 SG CYS A 34 1.550 -3.442 1.066 1.00 0.00 S ATOM 0 H CYS A 34 0.385 -1.505 2.078 1.00 0.00 H new ATOM 0 HA CYS A 34 2.123 -2.772 4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.949 -1.523 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.592 -2.960 2.257 1.00 0.00 H new ATOM 564 N ASP A 35 1.881 0.331 4.042 1.00 0.00 N ATOM 565 CA ASP A 35 2.449 1.613 4.545 1.00 0.00 C ATOM 566 C ASP A 35 3.700 1.979 3.742 1.00 0.00 C ATOM 567 O ASP A 35 4.687 2.440 4.281 1.00 0.00 O ATOM 568 CB ASP A 35 2.802 1.345 6.008 1.00 0.00 C ATOM 569 CG ASP A 35 3.075 2.674 6.717 1.00 0.00 C ATOM 570 OD1 ASP A 35 3.113 3.688 6.039 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.240 2.655 7.925 1.00 0.00 O ATOM 0 H ASP A 35 0.884 0.353 3.827 1.00 0.00 H new ATOM 0 HA ASP A 35 1.752 2.445 4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.984 0.819 6.500 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.679 0.700 6.070 1.00 0.00 H new ATOM 576 N PHE A 36 3.663 1.769 2.454 1.00 0.00 N ATOM 577 CA PHE A 36 4.844 2.096 1.602 1.00 0.00 C ATOM 578 C PHE A 36 5.099 3.607 1.589 1.00 0.00 C ATOM 579 O PHE A 36 6.104 4.069 1.086 1.00 0.00 O ATOM 580 CB PHE A 36 4.464 1.609 0.202 1.00 0.00 C ATOM 581 CG PHE A 36 4.606 0.106 0.127 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.706 -0.529 0.719 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.634 -0.655 -0.535 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.830 -1.921 0.650 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.762 -2.047 -0.604 1.00 0.00 C ATOM 586 CZ PHE A 36 4.858 -2.679 -0.012 1.00 0.00 C ATOM 0 H PHE A 36 2.863 1.384 1.953 1.00 0.00 H new ATOM 0 HA PHE A 36 5.756 1.627 1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.439 1.899 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.103 2.082 -0.544 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.458 0.056 1.228 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.786 -0.167 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.677 -2.411 1.108 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.013 -2.633 -1.115 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.955 -3.753 -0.065 1.00 0.00 H new ATOM 596 N CYS A 37 4.202 4.379 2.135 1.00 0.00 N ATOM 597 CA CYS A 37 4.404 5.856 2.146 1.00 0.00 C ATOM 598 C CYS A 37 5.740 6.205 2.808 1.00 0.00 C ATOM 599 O CYS A 37 6.418 5.344 3.333 1.00 0.00 O ATOM 600 CB CYS A 37 3.238 6.413 2.964 1.00 0.00 C ATOM 601 SG CYS A 37 2.444 7.755 2.045 1.00 0.00 S ATOM 602 OXT CYS A 37 6.149 7.443 2.805 1.00 0.00 O ATOM 0 H CYS A 37 3.340 4.054 2.573 1.00 0.00 H new ATOM 0 HA CYS A 37 4.431 6.274 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.516 5.623 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.597 6.779 3.926 1.00 0.00 H new ATOM 0 HG CYS A 37 1.451 8.228 2.738 1.00 0.00 H new