USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 301 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 26 MET CE :methyl 150:sc= -0.645 (180deg=-0.894) USER MOD Set 1.2: A 33 SER OG : rot -175:sc= 0 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 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 23 GLN : amide:sc= -0.453 K(o=-0.45,f=-1.2) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.698 11.859 1.989 1.00 0.00 N ATOM 2 CA TYR A 1 -3.479 12.712 1.900 1.00 0.00 C ATOM 3 C TYR A 1 -2.928 12.706 0.473 1.00 0.00 C ATOM 4 O TYR A 1 -2.767 13.740 -0.144 1.00 0.00 O ATOM 5 CB TYR A 1 -2.476 12.074 2.859 1.00 0.00 C ATOM 6 CG TYR A 1 -1.158 12.802 2.761 1.00 0.00 C ATOM 7 CD1 TYR A 1 -1.129 14.201 2.783 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.036 12.079 2.649 1.00 0.00 C ATOM 9 CE1 TYR A 1 0.093 14.879 2.693 1.00 0.00 C ATOM 10 CE2 TYR A 1 1.259 12.757 2.558 1.00 0.00 C ATOM 11 CZ TYR A 1 1.287 14.156 2.580 1.00 0.00 C ATOM 12 OH TYR A 1 2.492 14.823 2.492 1.00 0.00 O ATOM 0 H1 TYR A 1 -5.061 11.873 2.964 1.00 0.00 H new ATOM 0 H2 TYR A 1 -5.426 12.226 1.343 1.00 0.00 H new ATOM 0 H3 TYR A 1 -4.459 10.883 1.722 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.687 13.751 2.156 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -2.854 12.118 3.881 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -2.341 11.020 2.614 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.050 14.758 2.869 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.014 10.999 2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.115 15.959 2.711 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.180 12.200 2.471 1.00 0.00 H new ATOM 0 HH TYR A 1 3.221 14.173 2.420 1.00 0.00 H new ATOM 22 N GLY A 2 -2.634 11.549 -0.058 1.00 0.00 N ATOM 23 CA GLY A 2 -2.091 11.486 -1.443 1.00 0.00 C ATOM 24 C GLY A 2 -1.851 10.029 -1.847 1.00 0.00 C ATOM 25 O GLY A 2 -2.647 9.431 -2.544 1.00 0.00 O ATOM 0 H GLY A 2 -2.746 10.648 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.789 11.954 -2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.158 12.047 -1.502 1.00 0.00 H new ATOM 29 N CYS A 3 -0.759 9.452 -1.423 1.00 0.00 N ATOM 30 CA CYS A 3 -0.473 8.035 -1.795 1.00 0.00 C ATOM 31 C CYS A 3 -1.006 7.077 -0.725 1.00 0.00 C ATOM 32 O CYS A 3 -0.960 7.359 0.455 1.00 0.00 O ATOM 33 CB CYS A 3 1.051 7.949 -1.882 1.00 0.00 C ATOM 34 SG CYS A 3 1.775 8.402 -0.286 1.00 0.00 S ATOM 0 H CYS A 3 -0.054 9.899 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.954 7.753 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.353 6.938 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.419 8.615 -2.662 1.00 0.00 H new ATOM 39 N LEU A 4 -1.509 5.944 -1.135 1.00 0.00 N ATOM 40 CA LEU A 4 -2.048 4.958 -0.151 1.00 0.00 C ATOM 41 C LEU A 4 -2.559 3.711 -0.875 1.00 0.00 C ATOM 42 O LEU A 4 -1.994 2.645 -0.761 1.00 0.00 O ATOM 43 CB LEU A 4 -3.194 5.673 0.581 1.00 0.00 C ATOM 44 CG LEU A 4 -3.975 6.574 -0.383 1.00 0.00 C ATOM 45 CD1 LEU A 4 -5.446 6.157 -0.392 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.862 8.027 0.082 1.00 0.00 C ATOM 0 H LEU A 4 -1.571 5.657 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.281 4.627 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.865 4.937 1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.793 6.270 1.400 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.564 6.477 -1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.002 6.797 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.528 5.120 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.858 6.256 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.416 8.672 -0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.276 8.121 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.814 8.325 0.092 1.00 0.00 H new ATOM 58 N ASP A 5 -3.622 3.823 -1.611 1.00 0.00 N ATOM 59 CA ASP A 5 -4.149 2.633 -2.323 1.00 0.00 C ATOM 60 C ASP A 5 -5.150 3.053 -3.408 1.00 0.00 C ATOM 61 O ASP A 5 -5.706 4.133 -3.367 1.00 0.00 O ATOM 62 CB ASP A 5 -4.825 1.812 -1.223 1.00 0.00 C ATOM 63 CG ASP A 5 -6.235 2.343 -0.953 1.00 0.00 C ATOM 64 OD1 ASP A 5 -7.126 2.020 -1.720 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.399 3.065 0.017 1.00 0.00 O ATOM 0 H ASP A 5 -4.149 4.685 -1.751 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.374 2.067 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.874 0.764 -1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.231 1.857 -0.310 1.00 0.00 H new ATOM 70 N ARG A 6 -5.380 2.209 -4.378 1.00 0.00 N ATOM 71 CA ARG A 6 -6.342 2.566 -5.463 1.00 0.00 C ATOM 72 C ARG A 6 -7.261 1.384 -5.783 1.00 0.00 C ATOM 73 O ARG A 6 -7.826 1.300 -6.854 1.00 0.00 O ATOM 74 CB ARG A 6 -5.463 2.903 -6.668 1.00 0.00 C ATOM 75 CG ARG A 6 -4.828 4.280 -6.462 1.00 0.00 C ATOM 76 CD ARG A 6 -4.476 4.891 -7.819 1.00 0.00 C ATOM 77 NE ARG A 6 -4.676 6.356 -7.640 1.00 0.00 N ATOM 78 CZ ARG A 6 -5.873 6.835 -7.431 1.00 0.00 C ATOM 79 NH1 ARG A 6 -6.902 6.034 -7.383 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.042 8.120 -7.271 1.00 0.00 N ATOM 0 H ARG A 6 -4.945 1.291 -4.467 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.991 3.395 -5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.687 2.147 -6.790 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.059 2.898 -7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.517 4.933 -5.926 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.931 4.190 -5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.448 4.664 -8.100 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.117 4.498 -8.608 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.876 6.987 -7.681 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.773 5.030 -7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.835 6.412 -7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.240 8.749 -7.309 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.976 8.495 -7.108 1.00 0.00 H new ATOM 94 N ILE A 7 -7.420 0.469 -4.865 1.00 0.00 N ATOM 95 CA ILE A 7 -8.308 -0.701 -5.133 1.00 0.00 C ATOM 96 C ILE A 7 -8.931 -1.211 -3.831 1.00 0.00 C ATOM 97 O ILE A 7 -8.978 -0.512 -2.839 1.00 0.00 O ATOM 98 CB ILE A 7 -7.396 -1.760 -5.754 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.181 -1.983 -4.835 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.947 -1.283 -7.141 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.947 -2.382 -5.652 1.00 0.00 C ATOM 0 H ILE A 7 -6.977 0.480 -3.946 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.137 -0.445 -5.793 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.930 -2.704 -5.863 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.972 -1.072 -4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.408 -2.762 -4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.296 -2.033 -7.591 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.821 -1.134 -7.775 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.404 -0.343 -7.044 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.101 -2.534 -4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.152 -3.306 -6.193 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.709 -1.590 -6.362 1.00 0.00 H new ATOM 113 N PHE A 8 -9.418 -2.423 -3.830 1.00 0.00 N ATOM 114 CA PHE A 8 -10.049 -2.974 -2.595 1.00 0.00 C ATOM 115 C PHE A 8 -9.686 -4.451 -2.424 1.00 0.00 C ATOM 116 O PHE A 8 -10.480 -5.244 -1.958 1.00 0.00 O ATOM 117 CB PHE A 8 -11.551 -2.816 -2.824 1.00 0.00 C ATOM 118 CG PHE A 8 -12.293 -3.103 -1.541 1.00 0.00 C ATOM 119 CD1 PHE A 8 -12.132 -2.260 -0.437 1.00 0.00 C ATOM 120 CD2 PHE A 8 -13.146 -4.210 -1.459 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.823 -2.522 0.751 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.837 -4.474 -0.269 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.675 -3.630 0.836 1.00 0.00 C ATOM 0 H PHE A 8 -9.406 -3.055 -4.630 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.712 -2.461 -1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.772 -1.805 -3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.883 -3.497 -3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.474 -1.406 -0.501 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.271 -4.860 -2.312 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.699 -1.870 1.603 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.494 -5.328 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.207 -3.833 1.754 1.00 0.00 H new ATOM 133 N VAL A 9 -8.495 -4.828 -2.794 1.00 0.00 N ATOM 134 CA VAL A 9 -8.087 -6.255 -2.650 1.00 0.00 C ATOM 135 C VAL A 9 -6.719 -6.355 -1.973 1.00 0.00 C ATOM 136 O VAL A 9 -6.130 -7.415 -1.899 1.00 0.00 O ATOM 137 CB VAL A 9 -8.012 -6.796 -4.077 1.00 0.00 C ATOM 138 CG1 VAL A 9 -7.086 -5.910 -4.911 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.459 -8.223 -4.047 1.00 0.00 C ATOM 0 H VAL A 9 -7.786 -4.211 -3.190 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.788 -6.818 -2.034 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.008 -6.797 -4.520 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.033 -6.296 -5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.475 -4.892 -4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.089 -5.909 -4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.404 -8.613 -5.063 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.462 -8.218 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.117 -8.856 -3.451 1.00 0.00 H new ATOM 149 N CYS A 10 -6.208 -5.261 -1.482 1.00 0.00 N ATOM 150 CA CYS A 10 -4.876 -5.300 -0.814 1.00 0.00 C ATOM 151 C CYS A 10 -4.975 -6.041 0.521 1.00 0.00 C ATOM 152 O CYS A 10 -4.129 -6.845 0.858 1.00 0.00 O ATOM 153 CB CYS A 10 -4.503 -3.836 -0.591 1.00 0.00 C ATOM 154 SG CYS A 10 -4.532 -2.964 -2.177 1.00 0.00 S ATOM 0 H CYS A 10 -6.653 -4.344 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.129 -5.824 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.202 -3.372 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.512 -3.765 -0.142 1.00 0.00 H new ATOM 159 N THR A 11 -6.003 -5.781 1.282 1.00 0.00 N ATOM 160 CA THR A 11 -6.151 -6.477 2.590 1.00 0.00 C ATOM 161 C THR A 11 -5.825 -7.965 2.427 1.00 0.00 C ATOM 162 O THR A 11 -5.138 -8.555 3.236 1.00 0.00 O ATOM 163 CB THR A 11 -7.617 -6.260 2.992 1.00 0.00 C ATOM 164 OG1 THR A 11 -7.732 -6.329 4.406 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.514 -7.326 2.353 1.00 0.00 C ATOM 0 H THR A 11 -6.744 -5.118 1.055 1.00 0.00 H new ATOM 0 HA THR A 11 -5.473 -6.094 3.353 1.00 0.00 H new ATOM 0 HB THR A 11 -7.937 -5.279 2.641 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.667 -6.189 4.665 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.549 -7.156 2.649 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.433 -7.267 1.268 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.199 -8.315 2.687 1.00 0.00 H new ATOM 173 N SER A 12 -6.305 -8.571 1.375 1.00 0.00 N ATOM 174 CA SER A 12 -6.011 -10.013 1.150 1.00 0.00 C ATOM 175 C SER A 12 -4.538 -10.177 0.772 1.00 0.00 C ATOM 176 O SER A 12 -3.893 -11.138 1.139 1.00 0.00 O ATOM 177 CB SER A 12 -6.917 -10.427 -0.009 1.00 0.00 C ATOM 178 OG SER A 12 -7.361 -11.762 0.192 1.00 0.00 O ATOM 0 H SER A 12 -6.887 -8.130 0.663 1.00 0.00 H new ATOM 0 HA SER A 12 -6.190 -10.624 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.772 -9.754 -0.075 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.377 -10.350 -0.953 1.00 0.00 H new ATOM 0 HG SER A 12 -7.944 -12.028 -0.550 1.00 0.00 H new ATOM 184 N TRP A 13 -4.004 -9.235 0.043 1.00 0.00 N ATOM 185 CA TRP A 13 -2.572 -9.318 -0.361 1.00 0.00 C ATOM 186 C TRP A 13 -1.676 -9.327 0.879 1.00 0.00 C ATOM 187 O TRP A 13 -0.924 -10.255 1.108 1.00 0.00 O ATOM 188 CB TRP A 13 -2.331 -8.059 -1.195 1.00 0.00 C ATOM 189 CG TRP A 13 -2.955 -8.227 -2.542 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.474 -9.380 -3.021 1.00 0.00 C ATOM 191 CD2 TRP A 13 -3.137 -7.231 -3.589 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.961 -9.156 -4.297 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.775 -7.846 -4.691 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.811 -5.868 -3.688 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -4.080 -7.130 -5.850 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.116 -5.146 -4.850 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.749 -5.775 -5.930 1.00 0.00 C ATOM 0 H TRP A 13 -4.500 -8.409 -0.291 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.345 -10.227 -0.919 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.755 -7.190 -0.692 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.261 -7.877 -1.298 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.504 -10.322 -2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.403 -9.871 -4.875 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.322 -5.373 -2.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.568 -7.620 -6.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.861 -4.098 -4.913 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.981 -5.213 -6.823 1.00 0.00 H new ATOM 208 N ALA A 14 -1.750 -8.303 1.686 1.00 0.00 N ATOM 209 CA ALA A 14 -0.902 -8.259 2.914 1.00 0.00 C ATOM 210 C ALA A 14 -1.243 -9.435 3.831 1.00 0.00 C ATOM 211 O ALA A 14 -0.512 -9.755 4.747 1.00 0.00 O ATOM 212 CB ALA A 14 -1.252 -6.938 3.599 1.00 0.00 C ATOM 0 H ALA A 14 -2.359 -7.496 1.549 1.00 0.00 H new ATOM 0 HA ALA A 14 0.160 -8.328 2.680 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.666 -6.835 4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.027 -6.109 2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.314 -6.926 3.846 1.00 0.00 H new ATOM 218 N ARG A 15 -2.355 -10.075 3.596 1.00 0.00 N ATOM 219 CA ARG A 15 -2.755 -11.224 4.456 1.00 0.00 C ATOM 220 C ARG A 15 -1.922 -12.467 4.124 1.00 0.00 C ATOM 221 O ARG A 15 -2.019 -13.480 4.788 1.00 0.00 O ATOM 222 CB ARG A 15 -4.230 -11.463 4.126 1.00 0.00 C ATOM 223 CG ARG A 15 -4.869 -12.320 5.220 1.00 0.00 C ATOM 224 CD ARG A 15 -6.363 -12.000 5.314 1.00 0.00 C ATOM 225 NE ARG A 15 -6.979 -13.218 5.913 1.00 0.00 N ATOM 226 CZ ARG A 15 -8.247 -13.228 6.229 1.00 0.00 C ATOM 227 NH1 ARG A 15 -8.982 -12.166 6.031 1.00 0.00 N ATOM 228 NH2 ARG A 15 -8.780 -14.301 6.747 1.00 0.00 N ATOM 0 H ARG A 15 -3.006 -9.851 2.843 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.596 -11.018 5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.754 -10.510 4.044 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.321 -11.961 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.726 -13.378 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.384 -12.127 6.177 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.541 -11.122 5.934 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.784 -11.787 4.331 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.408 -14.047 6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.566 -11.326 5.629 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.971 -12.177 6.279 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.207 -15.130 6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.770 -14.310 6.994 1.00 0.00 H new ATOM 242 N LYS A 16 -1.108 -12.409 3.104 1.00 0.00 N ATOM 243 CA LYS A 16 -0.285 -13.604 2.749 1.00 0.00 C ATOM 244 C LYS A 16 1.189 -13.220 2.566 1.00 0.00 C ATOM 245 O LYS A 16 2.045 -14.073 2.443 1.00 0.00 O ATOM 246 CB LYS A 16 -0.876 -14.120 1.436 1.00 0.00 C ATOM 247 CG LYS A 16 -0.609 -15.622 1.312 1.00 0.00 C ATOM 248 CD LYS A 16 -1.455 -16.380 2.339 1.00 0.00 C ATOM 249 CE LYS A 16 -0.782 -17.713 2.677 1.00 0.00 C ATOM 250 NZ LYS A 16 -0.621 -17.698 4.158 1.00 0.00 N ATOM 0 H LYS A 16 -0.977 -11.594 2.505 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.310 -14.360 3.534 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.948 -13.927 1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.433 -13.590 0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.850 -15.963 0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.449 -15.828 1.474 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.572 -15.781 3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.455 -16.556 1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.393 -18.556 2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.181 -17.807 2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.166 -18.581 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.030 -16.888 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.555 -17.615 4.608 1.00 0.00 H new ATOM 264 N GLY A 17 1.495 -11.951 2.546 1.00 0.00 N ATOM 265 CA GLY A 17 2.916 -11.536 2.369 1.00 0.00 C ATOM 266 C GLY A 17 3.078 -10.825 1.023 1.00 0.00 C ATOM 267 O GLY A 17 4.175 -10.642 0.534 1.00 0.00 O ATOM 0 H GLY A 17 0.826 -11.187 2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.216 -10.873 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.568 -12.408 2.412 1.00 0.00 H new ATOM 271 N PHE A 18 1.991 -10.422 0.425 1.00 0.00 N ATOM 272 CA PHE A 18 2.076 -9.719 -0.888 1.00 0.00 C ATOM 273 C PHE A 18 3.071 -8.559 -0.799 1.00 0.00 C ATOM 274 O PHE A 18 3.971 -8.434 -1.604 1.00 0.00 O ATOM 275 CB PHE A 18 0.658 -9.199 -1.130 1.00 0.00 C ATOM 276 CG PHE A 18 0.459 -8.891 -2.596 1.00 0.00 C ATOM 277 CD1 PHE A 18 1.037 -7.746 -3.156 1.00 0.00 C ATOM 278 CD2 PHE A 18 -0.309 -9.749 -3.394 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.850 -7.459 -4.513 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.495 -9.461 -4.751 1.00 0.00 C ATOM 281 CZ PHE A 18 0.084 -8.316 -5.311 1.00 0.00 C ATOM 0 H PHE A 18 1.046 -10.549 0.788 1.00 0.00 H new ATOM 0 HA PHE A 18 2.421 -10.366 -1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.070 -9.942 -0.805 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.485 -8.302 -0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.628 -7.084 -2.541 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.757 -10.632 -2.962 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.297 -6.576 -4.944 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.086 -10.123 -5.367 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.060 -8.094 -6.358 1.00 0.00 H new ATOM 291 N CYS A 19 2.912 -7.712 0.178 1.00 0.00 N ATOM 292 CA CYS A 19 3.844 -6.555 0.329 1.00 0.00 C ATOM 293 C CYS A 19 5.303 -7.036 0.310 1.00 0.00 C ATOM 294 O CYS A 19 6.196 -6.309 -0.077 1.00 0.00 O ATOM 295 CB CYS A 19 3.459 -5.932 1.688 1.00 0.00 C ATOM 296 SG CYS A 19 4.928 -5.371 2.602 1.00 0.00 S ATOM 0 H CYS A 19 2.176 -7.769 0.882 1.00 0.00 H new ATOM 0 HA CYS A 19 3.763 -5.831 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.786 -5.090 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.915 -6.665 2.285 1.00 0.00 H new ATOM 301 N ASP A 20 5.558 -8.238 0.747 1.00 0.00 N ATOM 302 CA ASP A 20 6.964 -8.735 0.771 1.00 0.00 C ATOM 303 C ASP A 20 7.369 -9.351 -0.573 1.00 0.00 C ATOM 304 O ASP A 20 8.251 -8.858 -1.249 1.00 0.00 O ATOM 305 CB ASP A 20 6.985 -9.798 1.869 1.00 0.00 C ATOM 306 CG ASP A 20 8.256 -9.643 2.705 1.00 0.00 C ATOM 307 OD1 ASP A 20 8.957 -8.665 2.504 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.509 -10.505 3.530 1.00 0.00 O ATOM 0 H ASP A 20 4.857 -8.896 1.088 1.00 0.00 H new ATOM 0 HA ASP A 20 7.669 -7.925 0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.105 -9.697 2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.947 -10.794 1.427 1.00 0.00 H new ATOM 313 N VAL A 21 6.751 -10.434 -0.957 1.00 0.00 N ATOM 314 CA VAL A 21 7.127 -11.085 -2.247 1.00 0.00 C ATOM 315 C VAL A 21 6.678 -10.242 -3.445 1.00 0.00 C ATOM 316 O VAL A 21 7.316 -10.231 -4.478 1.00 0.00 O ATOM 317 CB VAL A 21 6.414 -12.441 -2.234 1.00 0.00 C ATOM 318 CG1 VAL A 21 4.933 -12.257 -1.896 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.545 -13.098 -3.610 1.00 0.00 C ATOM 0 H VAL A 21 6.005 -10.896 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 21 8.207 -11.193 -2.344 1.00 0.00 H new ATOM 0 HB VAL A 21 6.874 -13.076 -1.477 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.438 -13.228 -1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.839 -11.796 -0.913 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.466 -11.616 -2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.038 -14.063 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.091 -12.456 -4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.599 -13.244 -3.845 1.00 0.00 H new ATOM 329 N ARG A 22 5.591 -9.538 -3.320 1.00 0.00 N ATOM 330 CA ARG A 22 5.116 -8.703 -4.462 1.00 0.00 C ATOM 331 C ARG A 22 5.498 -7.234 -4.250 1.00 0.00 C ATOM 332 O ARG A 22 5.170 -6.380 -5.045 1.00 0.00 O ATOM 333 CB ARG A 22 3.598 -8.867 -4.469 1.00 0.00 C ATOM 334 CG ARG A 22 3.241 -10.349 -4.608 1.00 0.00 C ATOM 335 CD ARG A 22 4.066 -10.977 -5.734 1.00 0.00 C ATOM 336 NE ARG A 22 3.905 -10.060 -6.896 1.00 0.00 N ATOM 337 CZ ARG A 22 2.797 -10.065 -7.588 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.821 -10.869 -7.259 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.663 -9.265 -8.611 1.00 0.00 N ATOM 0 H ARG A 22 5.011 -9.502 -2.482 1.00 0.00 H new ATOM 0 HA ARG A 22 5.564 -9.009 -5.407 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.175 -8.466 -3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.165 -8.300 -5.293 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.434 -10.869 -3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.177 -10.458 -4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.114 -11.071 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.709 -11.979 -5.971 1.00 0.00 H new ATOM 0 HE ARG A 22 4.662 -9.426 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.923 -11.495 -6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.957 -10.871 -7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.423 -8.636 -8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.798 -9.269 -9.151 1.00 0.00 H new ATOM 353 N GLN A 23 6.174 -6.937 -3.171 1.00 0.00 N ATOM 354 CA GLN A 23 6.574 -5.522 -2.886 1.00 0.00 C ATOM 355 C GLN A 23 6.936 -4.770 -4.175 1.00 0.00 C ATOM 356 O GLN A 23 6.768 -3.571 -4.267 1.00 0.00 O ATOM 357 CB GLN A 23 7.801 -5.640 -1.984 1.00 0.00 C ATOM 358 CG GLN A 23 7.819 -4.475 -0.992 1.00 0.00 C ATOM 359 CD GLN A 23 8.299 -3.209 -1.703 1.00 0.00 C ATOM 360 OE1 GLN A 23 7.566 -2.246 -1.814 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.508 -3.169 -2.193 1.00 0.00 N ATOM 0 H GLN A 23 6.469 -7.616 -2.469 1.00 0.00 H new ATOM 0 HA GLN A 23 5.761 -4.962 -2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.781 -6.588 -1.447 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.710 -5.633 -2.586 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.822 -4.318 -0.580 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.477 -4.706 -0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.123 -3.977 -2.100 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.838 -2.329 -2.669 1.00 0.00 H new ATOM 370 N ARG A 24 7.440 -5.457 -5.162 1.00 0.00 N ATOM 371 CA ARG A 24 7.820 -4.766 -6.431 1.00 0.00 C ATOM 372 C ARG A 24 6.570 -4.295 -7.185 1.00 0.00 C ATOM 373 O ARG A 24 6.612 -3.335 -7.929 1.00 0.00 O ATOM 374 CB ARG A 24 8.583 -5.815 -7.244 1.00 0.00 C ATOM 375 CG ARG A 24 7.603 -6.829 -7.837 1.00 0.00 C ATOM 376 CD ARG A 24 8.214 -8.231 -7.767 1.00 0.00 C ATOM 377 NE ARG A 24 8.227 -8.716 -9.176 1.00 0.00 N ATOM 378 CZ ARG A 24 8.348 -9.993 -9.429 1.00 0.00 C ATOM 379 NH1 ARG A 24 8.447 -10.849 -8.449 1.00 0.00 N ATOM 380 NH2 ARG A 24 8.368 -10.414 -10.664 1.00 0.00 N ATOM 0 H ARG A 24 7.606 -6.463 -5.148 1.00 0.00 H new ATOM 0 HA ARG A 24 8.424 -3.877 -6.248 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.146 -5.330 -8.042 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.307 -6.325 -6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.661 -6.804 -7.289 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.377 -6.570 -8.872 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.221 -8.203 -7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.623 -8.888 -7.129 1.00 0.00 H new ATOM 0 HE ARG A 24 8.141 -8.051 -9.944 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.430 -10.522 -7.483 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.541 -11.845 -8.649 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.289 -9.747 -11.432 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.462 -11.410 -10.862 1.00 0.00 H new ATOM 394 N LEU A 25 5.464 -4.961 -7.006 1.00 0.00 N ATOM 395 CA LEU A 25 4.221 -4.549 -7.722 1.00 0.00 C ATOM 396 C LEU A 25 3.305 -3.739 -6.798 1.00 0.00 C ATOM 397 O LEU A 25 2.756 -2.728 -7.184 1.00 0.00 O ATOM 398 CB LEU A 25 3.548 -5.863 -8.119 1.00 0.00 C ATOM 399 CG LEU A 25 2.146 -5.577 -8.659 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.974 -6.259 -10.017 1.00 0.00 C ATOM 401 CD2 LEU A 25 1.102 -6.122 -7.681 1.00 0.00 C ATOM 0 H LEU A 25 5.365 -5.772 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 25 4.435 -3.915 -8.582 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.143 -6.374 -8.876 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.488 -6.528 -7.257 1.00 0.00 H new ATOM 0 HG LEU A 25 2.013 -4.501 -8.772 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.975 -6.056 -10.402 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.718 -5.873 -10.715 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.107 -7.335 -9.903 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.102 -5.919 -8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.235 -7.198 -7.569 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.224 -5.638 -6.712 1.00 0.00 H new ATOM 413 N MET A 26 3.129 -4.184 -5.586 1.00 0.00 N ATOM 414 CA MET A 26 2.237 -3.453 -4.634 1.00 0.00 C ATOM 415 C MET A 26 2.810 -2.075 -4.280 1.00 0.00 C ATOM 416 O MET A 26 2.197 -1.307 -3.566 1.00 0.00 O ATOM 417 CB MET A 26 2.194 -4.345 -3.393 1.00 0.00 C ATOM 418 CG MET A 26 1.118 -3.838 -2.431 1.00 0.00 C ATOM 419 SD MET A 26 0.012 -5.204 -1.997 1.00 0.00 S ATOM 420 CE MET A 26 0.127 -5.036 -0.199 1.00 0.00 C ATOM 0 H MET A 26 3.565 -5.026 -5.209 1.00 0.00 H new ATOM 0 HA MET A 26 1.250 -3.271 -5.059 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.982 -5.375 -3.681 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.166 -4.345 -2.900 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.580 -3.430 -1.532 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.552 -3.029 -2.894 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.805 -5.368 0.258 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.950 -5.647 0.172 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.306 -3.992 0.058 1.00 0.00 H new ATOM 430 N LYS A 27 3.981 -1.760 -4.756 1.00 0.00 N ATOM 431 CA LYS A 27 4.591 -0.438 -4.427 1.00 0.00 C ATOM 432 C LYS A 27 3.715 0.728 -4.908 1.00 0.00 C ATOM 433 O LYS A 27 3.591 1.732 -4.234 1.00 0.00 O ATOM 434 CB LYS A 27 5.931 -0.433 -5.164 1.00 0.00 C ATOM 435 CG LYS A 27 7.034 0.041 -4.216 1.00 0.00 C ATOM 436 CD LYS A 27 7.850 1.143 -4.891 1.00 0.00 C ATOM 437 CE LYS A 27 7.750 2.431 -4.067 1.00 0.00 C ATOM 438 NZ LYS A 27 9.093 3.070 -4.171 1.00 0.00 N ATOM 0 H LYS A 27 4.544 -2.360 -5.359 1.00 0.00 H new ATOM 0 HA LYS A 27 4.700 -0.307 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.159 -1.433 -5.533 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.877 0.223 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.596 0.414 -3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.682 -0.794 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.892 0.836 -4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.481 1.316 -5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.971 3.087 -4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.496 2.215 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.098 3.958 -3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.814 2.427 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.305 3.272 -5.169 1.00 0.00 H new ATOM 452 N ARG A 28 3.132 0.628 -6.074 1.00 0.00 N ATOM 453 CA ARG A 28 2.301 1.764 -6.583 1.00 0.00 C ATOM 454 C ARG A 28 0.798 1.517 -6.393 1.00 0.00 C ATOM 455 O ARG A 28 0.102 2.322 -5.810 1.00 0.00 O ATOM 456 CB ARG A 28 2.637 1.858 -8.071 1.00 0.00 C ATOM 457 CG ARG A 28 3.982 2.563 -8.244 1.00 0.00 C ATOM 458 CD ARG A 28 3.818 4.052 -7.931 1.00 0.00 C ATOM 459 NE ARG A 28 4.589 4.270 -6.674 1.00 0.00 N ATOM 460 CZ ARG A 28 4.310 5.284 -5.899 1.00 0.00 C ATOM 461 NH1 ARG A 28 3.361 6.120 -6.223 1.00 0.00 N ATOM 462 NH2 ARG A 28 4.988 5.466 -4.798 1.00 0.00 N ATOM 0 H ARG A 28 3.193 -0.181 -6.692 1.00 0.00 H new ATOM 0 HA ARG A 28 2.519 2.682 -6.038 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.677 0.861 -8.510 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.856 2.407 -8.598 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.725 2.120 -7.581 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.346 2.432 -9.263 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.203 4.670 -8.742 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.768 4.314 -7.800 1.00 0.00 H new ATOM 0 HE ARG A 28 5.337 3.625 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.833 5.983 -7.085 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.147 6.910 -5.614 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.733 4.817 -4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.772 6.257 -4.191 1.00 0.00 H new ATOM 476 N LEU A 29 0.283 0.439 -6.915 1.00 0.00 N ATOM 477 CA LEU A 29 -1.186 0.183 -6.791 1.00 0.00 C ATOM 478 C LEU A 29 -1.654 0.170 -5.328 1.00 0.00 C ATOM 479 O LEU A 29 -2.809 0.426 -5.050 1.00 0.00 O ATOM 480 CB LEU A 29 -1.430 -1.183 -7.443 1.00 0.00 C ATOM 481 CG LEU A 29 -0.357 -2.183 -7.008 1.00 0.00 C ATOM 482 CD1 LEU A 29 -0.992 -3.259 -6.126 1.00 0.00 C ATOM 483 CD2 LEU A 29 0.244 -2.840 -8.252 1.00 0.00 C ATOM 0 H LEU A 29 0.809 -0.274 -7.420 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.752 0.978 -7.276 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.416 -1.555 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.422 -1.081 -8.528 1.00 0.00 H new ATOM 0 HG LEU A 29 0.422 -1.667 -6.447 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.228 -3.972 -5.815 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.433 -2.793 -5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.767 -3.779 -6.688 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.010 -3.555 -7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.540 -3.359 -8.804 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.690 -2.075 -8.888 1.00 0.00 H new ATOM 495 N CYS A 30 -0.799 -0.126 -4.383 1.00 0.00 N ATOM 496 CA CYS A 30 -1.276 -0.142 -2.965 1.00 0.00 C ATOM 497 C CYS A 30 -0.121 0.005 -1.967 1.00 0.00 C ATOM 498 O CYS A 30 0.231 -0.932 -1.278 1.00 0.00 O ATOM 499 CB CYS A 30 -1.960 -1.497 -2.795 1.00 0.00 C ATOM 500 SG CYS A 30 -3.474 -1.280 -1.830 1.00 0.00 S ATOM 0 H CYS A 30 0.186 -0.352 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.945 0.695 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.194 -1.925 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.291 -2.195 -2.292 1.00 0.00 H new ATOM 505 N PRO A 31 0.409 1.194 -1.913 1.00 0.00 N ATOM 506 CA PRO A 31 1.520 1.502 -0.976 1.00 0.00 C ATOM 507 C PRO A 31 0.979 1.670 0.452 1.00 0.00 C ATOM 508 O PRO A 31 1.725 1.842 1.395 1.00 0.00 O ATOM 509 CB PRO A 31 2.055 2.834 -1.492 1.00 0.00 C ATOM 510 CG PRO A 31 0.897 3.466 -2.202 1.00 0.00 C ATOM 511 CD PRO A 31 0.031 2.352 -2.723 1.00 0.00 C ATOM 0 HA PRO A 31 2.277 0.719 -0.936 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.407 3.462 -0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.899 2.686 -2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.333 4.106 -1.524 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.245 4.097 -3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.028 2.586 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.209 2.172 -3.783 1.00 0.00 H new ATOM 519 N ARG A 32 -0.317 1.642 0.605 1.00 0.00 N ATOM 520 CA ARG A 32 -0.929 1.822 1.955 1.00 0.00 C ATOM 521 C ARG A 32 -0.490 0.707 2.909 1.00 0.00 C ATOM 522 O ARG A 32 0.121 0.954 3.929 1.00 0.00 O ATOM 523 CB ARG A 32 -2.439 1.744 1.716 1.00 0.00 C ATOM 524 CG ARG A 32 -3.173 1.652 3.058 1.00 0.00 C ATOM 525 CD ARG A 32 -3.251 3.042 3.696 1.00 0.00 C ATOM 526 NE ARG A 32 -2.544 2.914 5.002 1.00 0.00 N ATOM 527 CZ ARG A 32 -3.096 2.257 5.988 1.00 0.00 C ATOM 528 NH1 ARG A 32 -4.259 1.686 5.829 1.00 0.00 N ATOM 529 NH2 ARG A 32 -2.481 2.170 7.136 1.00 0.00 N ATOM 0 H ARG A 32 -0.985 1.501 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.626 2.763 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.775 2.623 1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.675 0.875 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.176 1.252 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.651 0.964 3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.777 3.792 3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.286 3.353 3.838 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.626 3.341 5.127 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.741 1.751 4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.686 1.174 6.601 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.572 2.614 7.262 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.910 1.658 7.907 1.00 0.00 H new ATOM 543 N SER A 33 -0.826 -0.516 2.589 1.00 0.00 N ATOM 544 CA SER A 33 -0.465 -1.665 3.472 1.00 0.00 C ATOM 545 C SER A 33 0.902 -1.461 4.135 1.00 0.00 C ATOM 546 O SER A 33 0.990 -1.080 5.285 1.00 0.00 O ATOM 547 CB SER A 33 -0.429 -2.875 2.542 1.00 0.00 C ATOM 548 OG SER A 33 -1.758 -3.322 2.305 1.00 0.00 O ATOM 0 H SER A 33 -1.340 -0.770 1.745 1.00 0.00 H new ATOM 0 HA SER A 33 -1.180 -1.782 4.287 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.052 -2.611 1.600 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.162 -3.674 2.989 1.00 0.00 H new ATOM 0 HG SER A 33 -1.736 -4.144 1.773 1.00 0.00 H new ATOM 554 N CYS A 34 1.968 -1.728 3.431 1.00 0.00 N ATOM 555 CA CYS A 34 3.321 -1.563 4.039 1.00 0.00 C ATOM 556 C CYS A 34 3.803 -0.115 3.920 1.00 0.00 C ATOM 557 O CYS A 34 4.976 0.172 4.065 1.00 0.00 O ATOM 558 CB CYS A 34 4.225 -2.506 3.248 1.00 0.00 C ATOM 559 SG CYS A 34 4.193 -4.141 4.021 1.00 0.00 S ATOM 0 H CYS A 34 1.962 -2.052 2.464 1.00 0.00 H new ATOM 0 HA CYS A 34 3.321 -1.794 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.887 -2.572 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.244 -2.120 3.226 1.00 0.00 H new ATOM 564 N ASP A 35 2.911 0.804 3.669 1.00 0.00 N ATOM 565 CA ASP A 35 3.325 2.230 3.554 1.00 0.00 C ATOM 566 C ASP A 35 4.562 2.362 2.664 1.00 0.00 C ATOM 567 O ASP A 35 5.546 2.969 3.038 1.00 0.00 O ATOM 568 CB ASP A 35 3.650 2.659 4.985 1.00 0.00 C ATOM 569 CG ASP A 35 2.369 2.670 5.820 1.00 0.00 C ATOM 570 OD1 ASP A 35 2.049 1.642 6.393 1.00 0.00 O ATOM 571 OD2 ASP A 35 1.729 3.708 5.870 1.00 0.00 O ATOM 0 H ASP A 35 1.915 0.629 3.539 1.00 0.00 H new ATOM 0 HA ASP A 35 2.548 2.847 3.103 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.377 1.976 5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.104 3.650 4.984 1.00 0.00 H new ATOM 576 N PHE A 36 4.520 1.807 1.482 1.00 0.00 N ATOM 577 CA PHE A 36 5.697 1.917 0.573 1.00 0.00 C ATOM 578 C PHE A 36 5.950 3.388 0.229 1.00 0.00 C ATOM 579 O PHE A 36 6.974 3.739 -0.321 1.00 0.00 O ATOM 580 CB PHE A 36 5.314 1.130 -0.683 1.00 0.00 C ATOM 581 CG PHE A 36 5.210 -0.343 -0.357 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.085 -0.927 0.568 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.237 -1.127 -0.988 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.985 -2.292 0.860 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.138 -2.492 -0.697 1.00 0.00 C ATOM 586 CZ PHE A 36 5.011 -3.074 0.227 1.00 0.00 C ATOM 0 H PHE A 36 3.727 1.286 1.109 1.00 0.00 H new ATOM 0 HA PHE A 36 6.609 1.529 1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.363 1.493 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.060 1.287 -1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.837 -0.324 1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.562 -0.677 -1.701 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.659 -2.742 1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.388 -3.096 -1.186 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.934 -4.127 0.453 1.00 0.00 H new ATOM 596 N CYS A 37 5.023 4.249 0.554 1.00 0.00 N ATOM 597 CA CYS A 37 5.212 5.697 0.248 1.00 0.00 C ATOM 598 C CYS A 37 6.267 6.301 1.180 1.00 0.00 C ATOM 599 O CYS A 37 6.872 5.606 1.971 1.00 0.00 O ATOM 600 CB CYS A 37 3.845 6.338 0.497 1.00 0.00 C ATOM 601 SG CYS A 37 3.716 7.872 -0.456 1.00 0.00 S ATOM 602 OXT CYS A 37 6.512 7.582 1.121 1.00 0.00 O ATOM 0 H CYS A 37 4.145 4.013 1.017 1.00 0.00 H new ATOM 0 HA CYS A 37 5.558 5.861 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.051 5.650 0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.717 6.545 1.559 1.00 0.00 H new TER 608 CYS A 37