USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 282 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 28 HIS :FLIP no HD1:sc= -2.12! C(o=-7.4!,f=-3.6!) USER MOD Set 1.2: A 39 TYR OH : rot -95:sc= -1.48! USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.201 USER MOD Set 2.2: A 4 THR OG1 : rot 112:sc= 0.342 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -170:sc= 0 (180deg=-0.0585) USER MOD Single : A 33 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.36) USER MOD Single : A 34 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= 0.015 (180deg=-0.0123) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -5.051 8.156 -5.191 1.00 0.00 N ATOM 2 CA TRP A 1 -6.477 8.099 -4.754 1.00 0.00 C ATOM 3 C TRP A 1 -6.636 8.776 -3.387 1.00 0.00 C ATOM 4 O TRP A 1 -6.926 9.952 -3.298 1.00 0.00 O ATOM 5 CB TRP A 1 -6.815 6.606 -4.661 1.00 0.00 C ATOM 6 CG TRP A 1 -8.043 6.418 -3.828 1.00 0.00 C ATOM 7 CD1 TRP A 1 -9.224 7.045 -4.031 1.00 0.00 C ATOM 8 CD2 TRP A 1 -8.230 5.561 -2.664 1.00 0.00 C ATOM 9 NE1 TRP A 1 -10.124 6.628 -3.068 1.00 0.00 N ATOM 10 CE2 TRP A 1 -9.558 5.713 -2.202 1.00 0.00 C ATOM 11 CE3 TRP A 1 -7.384 4.675 -1.972 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -10.031 5.012 -1.092 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -7.856 3.967 -0.855 1.00 0.00 C ATOM 14 CH2 TRP A 1 -9.177 4.135 -0.416 1.00 0.00 C ATOM 0 H1 TRP A 1 -4.953 7.695 -6.118 1.00 0.00 H new ATOM 0 H2 TRP A 1 -4.750 9.149 -5.265 1.00 0.00 H new ATOM 0 H3 TRP A 1 -4.455 7.664 -4.495 1.00 0.00 H new ATOM 0 HA TRP A 1 -7.140 8.618 -5.446 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -6.974 6.197 -5.659 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -5.979 6.061 -4.222 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -9.430 7.756 -4.817 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -11.088 6.956 -3.005 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -6.365 4.539 -2.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -11.049 5.146 -0.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -7.198 3.289 -0.331 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -9.535 3.588 0.444 1.00 0.00 H new ATOM 27 N CYS A 2 -6.451 8.040 -2.323 1.00 0.00 N ATOM 28 CA CYS A 2 -6.595 8.644 -0.968 1.00 0.00 C ATOM 29 C CYS A 2 -5.312 9.387 -0.579 1.00 0.00 C ATOM 30 O CYS A 2 -4.565 9.839 -1.424 1.00 0.00 O ATOM 31 CB CYS A 2 -6.871 7.457 -0.028 1.00 0.00 C ATOM 32 SG CYS A 2 -5.322 6.690 0.531 1.00 0.00 S ATOM 0 H CYS A 2 -6.207 7.050 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.398 9.380 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.443 7.798 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.482 6.716 -0.543 1.00 0.00 H new ATOM 37 N SER A 3 -5.051 9.511 0.693 1.00 0.00 N ATOM 38 CA SER A 3 -3.817 10.218 1.133 1.00 0.00 C ATOM 39 C SER A 3 -2.624 9.259 1.108 1.00 0.00 C ATOM 40 O SER A 3 -1.781 9.324 0.234 1.00 0.00 O ATOM 41 CB SER A 3 -4.106 10.675 2.563 1.00 0.00 C ATOM 42 OG SER A 3 -4.986 9.748 3.185 1.00 0.00 O ATOM 0 H SER A 3 -5.639 9.153 1.446 1.00 0.00 H new ATOM 0 HA SER A 3 -3.568 11.056 0.482 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.177 10.747 3.128 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.553 11.669 2.556 1.00 0.00 H new ATOM 0 HG SER A 3 -5.171 10.038 4.103 1.00 0.00 H new ATOM 48 N THR A 4 -2.541 8.373 2.063 1.00 0.00 N ATOM 49 CA THR A 4 -1.396 7.417 2.097 1.00 0.00 C ATOM 50 C THR A 4 -1.728 6.133 1.326 1.00 0.00 C ATOM 51 O THR A 4 -2.021 5.109 1.910 1.00 0.00 O ATOM 52 CB THR A 4 -1.183 7.110 3.580 1.00 0.00 C ATOM 53 OG1 THR A 4 -2.396 7.331 4.287 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.090 8.021 4.143 1.00 0.00 C ATOM 0 H THR A 4 -3.216 8.269 2.821 1.00 0.00 H new ATOM 0 HA THR A 4 -0.505 7.836 1.628 1.00 0.00 H new ATOM 0 HB THR A 4 -0.879 6.070 3.694 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.745 6.475 4.613 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.059 7.800 5.200 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.840 7.850 3.602 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.390 9.063 4.029 1.00 0.00 H new ATOM 62 N CYS A 5 -1.674 6.176 0.021 1.00 0.00 N ATOM 63 CA CYS A 5 -1.975 4.948 -0.780 1.00 0.00 C ATOM 64 C CYS A 5 -1.107 4.913 -2.042 1.00 0.00 C ATOM 65 O CYS A 5 -0.846 5.927 -2.659 1.00 0.00 O ATOM 66 CB CYS A 5 -3.471 5.006 -1.160 1.00 0.00 C ATOM 67 SG CYS A 5 -4.119 6.702 -1.092 1.00 0.00 S ATOM 0 H CYS A 5 -1.436 7.004 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.759 4.048 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.607 4.605 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.043 4.371 -0.483 1.00 0.00 H new ATOM 72 N LEU A 6 -0.656 3.749 -2.430 1.00 0.00 N ATOM 73 CA LEU A 6 0.197 3.644 -3.650 1.00 0.00 C ATOM 74 C LEU A 6 -0.657 3.295 -4.869 1.00 0.00 C ATOM 75 O LEU A 6 -1.798 2.894 -4.747 1.00 0.00 O ATOM 76 CB LEU A 6 1.174 2.507 -3.351 1.00 0.00 C ATOM 77 CG LEU A 6 1.920 2.809 -2.053 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.827 1.630 -1.696 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.770 4.067 -2.240 1.00 0.00 C ATOM 0 H LEU A 6 -0.842 2.866 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 6 0.707 4.581 -3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.635 1.563 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.881 2.395 -4.173 1.00 0.00 H new ATOM 0 HG LEU A 6 1.202 2.968 -1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.359 1.847 -0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.223 0.732 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.547 1.469 -2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.304 4.286 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.488 3.905 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.125 4.908 -2.494 1.00 0.00 H new ATOM 91 N ASP A 7 -0.111 3.433 -6.045 1.00 0.00 N ATOM 92 CA ASP A 7 -0.888 3.098 -7.269 1.00 0.00 C ATOM 93 C ASP A 7 -0.644 1.637 -7.652 1.00 0.00 C ATOM 94 O ASP A 7 -0.936 1.215 -8.753 1.00 0.00 O ATOM 95 CB ASP A 7 -0.353 4.033 -8.354 1.00 0.00 C ATOM 96 CG ASP A 7 -1.429 4.242 -9.421 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.378 4.956 -9.145 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.284 3.684 -10.497 1.00 0.00 O ATOM 0 H ASP A 7 0.840 3.763 -6.211 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.962 3.221 -7.126 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.068 4.990 -7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.544 3.609 -8.805 1.00 0.00 H new ATOM 103 N LEU A 8 -0.104 0.862 -6.750 1.00 0.00 N ATOM 104 CA LEU A 8 0.164 -0.572 -7.062 1.00 0.00 C ATOM 105 C LEU A 8 -1.057 -1.429 -6.725 1.00 0.00 C ATOM 106 O LEU A 8 -1.872 -1.073 -5.898 1.00 0.00 O ATOM 107 CB LEU A 8 1.346 -0.960 -6.172 1.00 0.00 C ATOM 108 CG LEU A 8 2.627 -0.321 -6.711 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.771 -0.552 -5.722 1.00 0.00 C ATOM 110 CD2 LEU A 8 2.985 -0.953 -8.058 1.00 0.00 C ATOM 0 H LEU A 8 0.163 1.159 -5.812 1.00 0.00 H new ATOM 0 HA LEU A 8 0.379 -0.726 -8.120 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.167 -0.631 -5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.453 -2.044 -6.144 1.00 0.00 H new ATOM 0 HG LEU A 8 2.470 0.750 -6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.683 -0.096 -6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.518 -0.102 -4.762 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.928 -1.623 -5.591 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.898 -0.498 -8.442 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.141 -2.024 -7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.172 -0.788 -8.765 1.00 0.00 H new ATOM 122 N ALA A 9 -1.181 -2.562 -7.358 1.00 0.00 N ATOM 123 CA ALA A 9 -2.338 -3.455 -7.075 1.00 0.00 C ATOM 124 C ALA A 9 -2.003 -4.366 -5.890 1.00 0.00 C ATOM 125 O ALA A 9 -0.851 -4.632 -5.613 1.00 0.00 O ATOM 126 CB ALA A 9 -2.520 -4.272 -8.354 1.00 0.00 C ATOM 0 H ALA A 9 -0.529 -2.909 -8.061 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.244 -2.908 -6.813 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.357 -4.959 -8.231 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.722 -3.601 -9.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.611 -4.839 -8.556 1.00 0.00 H new ATOM 132 N CYS A 10 -2.993 -4.843 -5.184 1.00 0.00 N ATOM 133 CA CYS A 10 -2.705 -5.727 -4.017 1.00 0.00 C ATOM 134 C CYS A 10 -2.767 -7.201 -4.430 1.00 0.00 C ATOM 135 O CYS A 10 -3.594 -7.603 -5.224 1.00 0.00 O ATOM 136 CB CYS A 10 -3.783 -5.394 -2.977 1.00 0.00 C ATOM 137 SG CYS A 10 -5.349 -6.191 -3.418 1.00 0.00 S ATOM 0 H CYS A 10 -3.981 -4.661 -5.362 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.704 -5.564 -3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.462 -5.728 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.920 -4.314 -2.918 1.00 0.00 H new ATOM 142 N GLY A 11 -1.890 -8.005 -3.894 1.00 0.00 N ATOM 143 CA GLY A 11 -1.878 -9.453 -4.243 1.00 0.00 C ATOM 144 C GLY A 11 -0.773 -10.143 -3.443 1.00 0.00 C ATOM 145 O GLY A 11 -0.904 -11.276 -3.026 1.00 0.00 O ATOM 0 H GLY A 11 -1.176 -7.718 -3.224 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.845 -9.904 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.707 -9.582 -5.312 1.00 0.00 H new ATOM 149 N ALA A 12 0.314 -9.456 -3.219 1.00 0.00 N ATOM 150 CA ALA A 12 1.434 -10.052 -2.439 1.00 0.00 C ATOM 151 C ALA A 12 1.863 -9.084 -1.331 1.00 0.00 C ATOM 152 O ALA A 12 2.441 -8.047 -1.588 1.00 0.00 O ATOM 153 CB ALA A 12 2.562 -10.249 -3.451 1.00 0.00 C ATOM 0 H ALA A 12 0.474 -8.503 -3.545 1.00 0.00 H new ATOM 0 HA ALA A 12 1.158 -10.990 -1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.427 -10.686 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.226 -10.916 -4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.839 -9.286 -3.879 1.00 0.00 H new ATOM 159 N SER A 13 1.573 -9.412 -0.102 1.00 0.00 N ATOM 160 CA SER A 13 1.949 -8.511 1.027 1.00 0.00 C ATOM 161 C SER A 13 3.392 -8.017 0.877 1.00 0.00 C ATOM 162 O SER A 13 3.675 -6.849 1.051 1.00 0.00 O ATOM 163 CB SER A 13 1.805 -9.373 2.280 1.00 0.00 C ATOM 164 OG SER A 13 0.451 -9.786 2.413 1.00 0.00 O ATOM 0 H SER A 13 1.090 -10.268 0.171 1.00 0.00 H new ATOM 0 HA SER A 13 1.322 -7.620 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.458 -10.243 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.114 -8.809 3.161 1.00 0.00 H new ATOM 0 HG SER A 13 0.356 -10.341 3.215 1.00 0.00 H new ATOM 170 N ARG A 14 4.308 -8.893 0.564 1.00 0.00 N ATOM 171 CA ARG A 14 5.728 -8.457 0.418 1.00 0.00 C ATOM 172 C ARG A 14 5.877 -7.500 -0.769 1.00 0.00 C ATOM 173 O ARG A 14 6.755 -6.661 -0.794 1.00 0.00 O ATOM 174 CB ARG A 14 6.517 -9.744 0.176 1.00 0.00 C ATOM 175 CG ARG A 14 6.097 -10.363 -1.157 1.00 0.00 C ATOM 176 CD ARG A 14 6.890 -11.650 -1.390 1.00 0.00 C ATOM 177 NE ARG A 14 7.703 -11.387 -2.609 1.00 0.00 N ATOM 178 CZ ARG A 14 7.123 -11.286 -3.775 1.00 0.00 C ATOM 179 NH1 ARG A 14 5.826 -11.405 -3.877 1.00 0.00 N ATOM 180 NH2 ARG A 14 7.841 -11.065 -4.842 1.00 0.00 N ATOM 0 H ARG A 14 4.137 -9.886 0.404 1.00 0.00 H new ATOM 0 HA ARG A 14 6.084 -7.921 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.586 -9.531 0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.339 -10.449 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.028 -10.577 -1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.276 -9.660 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.525 -11.883 -0.535 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.226 -12.502 -1.535 1.00 0.00 H new ATOM 0 HE ARG A 14 8.715 -11.285 -2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.263 -11.577 -3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.377 -11.325 -4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.854 -10.971 -4.765 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.389 -10.986 -5.753 1.00 0.00 H new ATOM 194 N GLU A 15 5.026 -7.616 -1.752 1.00 0.00 N ATOM 195 CA GLU A 15 5.123 -6.708 -2.933 1.00 0.00 C ATOM 196 C GLU A 15 4.712 -5.286 -2.540 1.00 0.00 C ATOM 197 O GLU A 15 5.349 -4.322 -2.911 1.00 0.00 O ATOM 198 CB GLU A 15 4.150 -7.286 -3.961 1.00 0.00 C ATOM 199 CG GLU A 15 4.541 -6.807 -5.361 1.00 0.00 C ATOM 200 CD GLU A 15 3.501 -5.802 -5.863 1.00 0.00 C ATOM 201 OE1 GLU A 15 3.198 -4.877 -5.129 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.027 -5.976 -6.974 1.00 0.00 O ATOM 0 H GLU A 15 4.269 -8.298 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 15 6.138 -6.648 -3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.166 -8.375 -3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.132 -6.973 -3.729 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.528 -6.345 -5.337 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.603 -7.655 -6.043 1.00 0.00 H new ATOM 209 N CYS A 16 3.656 -5.147 -1.786 1.00 0.00 N ATOM 210 CA CYS A 16 3.215 -3.786 -1.365 1.00 0.00 C ATOM 211 C CYS A 16 3.885 -3.412 -0.039 1.00 0.00 C ATOM 212 O CYS A 16 3.829 -2.280 0.401 1.00 0.00 O ATOM 213 CB CYS A 16 1.699 -3.895 -1.197 1.00 0.00 C ATOM 214 SG CYS A 16 0.908 -3.795 -2.821 1.00 0.00 S ATOM 0 H CYS A 16 3.080 -5.916 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 16 3.484 -3.015 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.442 -4.837 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.335 -3.095 -0.553 1.00 0.00 H new ATOM 219 N TYR A 17 4.526 -4.358 0.594 1.00 0.00 N ATOM 220 CA TYR A 17 5.212 -4.072 1.887 1.00 0.00 C ATOM 221 C TYR A 17 6.562 -3.397 1.622 1.00 0.00 C ATOM 222 O TYR A 17 6.968 -2.492 2.324 1.00 0.00 O ATOM 223 CB TYR A 17 5.405 -5.450 2.530 1.00 0.00 C ATOM 224 CG TYR A 17 6.503 -5.396 3.567 1.00 0.00 C ATOM 225 CD1 TYR A 17 7.844 -5.493 3.175 1.00 0.00 C ATOM 226 CD2 TYR A 17 6.178 -5.259 4.921 1.00 0.00 C ATOM 227 CE1 TYR A 17 8.860 -5.452 4.138 1.00 0.00 C ATOM 228 CE2 TYR A 17 7.193 -5.216 5.884 1.00 0.00 C ATOM 229 CZ TYR A 17 8.534 -5.313 5.493 1.00 0.00 C ATOM 230 OH TYR A 17 9.535 -5.273 6.443 1.00 0.00 O ATOM 0 H TYR A 17 4.604 -5.322 0.269 1.00 0.00 H new ATOM 0 HA TYR A 17 4.645 -3.398 2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.474 -5.776 2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.655 -6.184 1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.095 -5.599 2.130 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.144 -5.186 5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.894 -5.528 3.836 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.942 -5.108 6.929 1.00 0.00 H new ATOM 0 HH TYR A 17 9.137 -5.172 7.333 1.00 0.00 H new ATOM 240 N ASP A 18 7.254 -3.837 0.609 1.00 0.00 N ATOM 241 CA ASP A 18 8.577 -3.237 0.280 1.00 0.00 C ATOM 242 C ASP A 18 8.428 -1.766 -0.143 1.00 0.00 C ATOM 243 O ASP A 18 9.163 -0.917 0.323 1.00 0.00 O ATOM 244 CB ASP A 18 9.106 -4.081 -0.880 1.00 0.00 C ATOM 245 CG ASP A 18 10.060 -5.150 -0.342 1.00 0.00 C ATOM 246 OD1 ASP A 18 10.664 -4.913 0.691 1.00 0.00 O ATOM 247 OD2 ASP A 18 10.171 -6.189 -0.973 1.00 0.00 O ATOM 0 H ASP A 18 6.958 -4.592 -0.010 1.00 0.00 H new ATOM 0 HA ASP A 18 9.251 -3.239 1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.277 -4.551 -1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.623 -3.446 -1.599 1.00 0.00 H new ATOM 252 N PRO A 19 7.489 -1.507 -1.022 1.00 0.00 N ATOM 253 CA PRO A 19 7.271 -0.118 -1.507 1.00 0.00 C ATOM 254 C PRO A 19 6.653 0.761 -0.414 1.00 0.00 C ATOM 255 O PRO A 19 7.213 1.768 -0.029 1.00 0.00 O ATOM 256 CB PRO A 19 6.310 -0.292 -2.679 1.00 0.00 C ATOM 257 CG PRO A 19 5.602 -1.580 -2.412 1.00 0.00 C ATOM 258 CD PRO A 19 6.555 -2.456 -1.642 1.00 0.00 C ATOM 0 HA PRO A 19 8.199 0.379 -1.791 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.607 0.539 -2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.846 -0.326 -3.627 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.690 -1.407 -1.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.307 -2.059 -3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.033 -3.050 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.073 -3.155 -2.298 1.00 0.00 H new ATOM 266 N CYS A 20 5.506 0.393 0.091 1.00 0.00 N ATOM 267 CA CYS A 20 4.868 1.219 1.158 1.00 0.00 C ATOM 268 C CYS A 20 5.881 1.490 2.270 1.00 0.00 C ATOM 269 O CYS A 20 5.876 2.533 2.896 1.00 0.00 O ATOM 270 CB CYS A 20 3.707 0.369 1.680 1.00 0.00 C ATOM 271 SG CYS A 20 2.945 1.185 3.107 1.00 0.00 S ATOM 0 H CYS A 20 4.985 -0.439 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 20 4.524 2.186 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.967 0.225 0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.067 -0.620 1.964 1.00 0.00 H new ATOM 276 N PHE A 21 6.754 0.551 2.509 1.00 0.00 N ATOM 277 CA PHE A 21 7.783 0.731 3.574 1.00 0.00 C ATOM 278 C PHE A 21 8.886 1.675 3.088 1.00 0.00 C ATOM 279 O PHE A 21 9.434 2.449 3.847 1.00 0.00 O ATOM 280 CB PHE A 21 8.339 -0.673 3.813 1.00 0.00 C ATOM 281 CG PHE A 21 9.423 -0.623 4.864 1.00 0.00 C ATOM 282 CD1 PHE A 21 9.132 -0.147 6.149 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.717 -1.060 4.557 1.00 0.00 C ATOM 284 CE1 PHE A 21 10.135 -0.106 7.124 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.720 -1.019 5.532 1.00 0.00 C ATOM 286 CZ PHE A 21 11.429 -0.543 6.816 1.00 0.00 C ATOM 0 H PHE A 21 6.800 -0.338 2.011 1.00 0.00 H new ATOM 0 HA PHE A 21 7.373 1.170 4.484 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.539 -1.341 4.134 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.739 -1.078 2.884 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.133 0.188 6.387 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.941 -1.429 3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.911 0.263 8.114 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.719 -1.355 5.294 1.00 0.00 H new ATOM 0 HZ PHE A 21 12.203 -0.513 7.569 1.00 0.00 H new ATOM 296 N LYS A 22 9.218 1.613 1.828 1.00 0.00 N ATOM 297 CA LYS A 22 10.288 2.502 1.292 1.00 0.00 C ATOM 298 C LYS A 22 9.728 3.896 0.988 1.00 0.00 C ATOM 299 O LYS A 22 10.424 4.887 1.079 1.00 0.00 O ATOM 300 CB LYS A 22 10.739 1.823 0.000 1.00 0.00 C ATOM 301 CG LYS A 22 12.255 1.627 0.022 1.00 0.00 C ATOM 302 CD LYS A 22 12.635 0.510 -0.951 1.00 0.00 C ATOM 303 CE LYS A 22 14.156 0.476 -1.119 1.00 0.00 C ATOM 304 NZ LYS A 22 14.389 0.045 -2.528 1.00 0.00 N ATOM 0 H LYS A 22 8.794 0.985 1.145 1.00 0.00 H new ATOM 0 HA LYS A 22 11.104 2.638 2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.240 0.860 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.454 2.429 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.757 2.554 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.586 1.375 1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.278 -0.450 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.155 0.675 -1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.594 1.456 -0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.614 -0.219 -0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.411 0.000 -2.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.968 -0.894 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.950 0.728 -3.177 1.00 0.00 H new ATOM 318 N ALA A 23 8.481 3.978 0.611 1.00 0.00 N ATOM 319 CA ALA A 23 7.885 5.307 0.284 1.00 0.00 C ATOM 320 C ALA A 23 7.365 6.001 1.546 1.00 0.00 C ATOM 321 O ALA A 23 7.862 7.036 1.944 1.00 0.00 O ATOM 322 CB ALA A 23 6.728 4.997 -0.666 1.00 0.00 C ATOM 0 H ALA A 23 7.849 3.183 0.515 1.00 0.00 H new ATOM 0 HA ALA A 23 8.618 5.980 -0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.235 5.926 -0.955 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.112 4.498 -1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.011 4.346 -0.166 1.00 0.00 H new ATOM 328 N PHE A 24 6.364 5.448 2.173 1.00 0.00 N ATOM 329 CA PHE A 24 5.812 6.089 3.399 1.00 0.00 C ATOM 330 C PHE A 24 6.836 6.032 4.536 1.00 0.00 C ATOM 331 O PHE A 24 7.235 7.046 5.073 1.00 0.00 O ATOM 332 CB PHE A 24 4.566 5.277 3.744 1.00 0.00 C ATOM 333 CG PHE A 24 3.453 5.636 2.787 1.00 0.00 C ATOM 334 CD1 PHE A 24 3.190 6.979 2.491 1.00 0.00 C ATOM 335 CD2 PHE A 24 2.686 4.626 2.195 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.158 7.312 1.604 1.00 0.00 C ATOM 337 CE2 PHE A 24 1.655 4.958 1.309 1.00 0.00 C ATOM 338 CZ PHE A 24 1.391 6.301 1.013 1.00 0.00 C ATOM 0 H PHE A 24 5.905 4.582 1.890 1.00 0.00 H new ATOM 0 HA PHE A 24 5.577 7.142 3.246 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.784 4.211 3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.258 5.480 4.770 1.00 0.00 H new ATOM 0 HD1 PHE A 24 3.783 7.758 2.947 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.890 3.590 2.422 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.954 8.348 1.376 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.063 4.178 0.853 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.596 6.557 0.329 1.00 0.00 H new ATOM 348 N GLY A 25 7.269 4.859 4.906 1.00 0.00 N ATOM 349 CA GLY A 25 8.270 4.756 6.005 1.00 0.00 C ATOM 350 C GLY A 25 7.992 3.513 6.849 1.00 0.00 C ATOM 351 O GLY A 25 8.895 2.907 7.391 1.00 0.00 O ATOM 0 H GLY A 25 6.975 3.972 4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.276 4.705 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.229 5.648 6.631 1.00 0.00 H new ATOM 355 N ARG A 26 6.753 3.129 6.972 1.00 0.00 N ATOM 356 CA ARG A 26 6.427 1.926 7.790 1.00 0.00 C ATOM 357 C ARG A 26 5.568 0.946 6.984 1.00 0.00 C ATOM 358 O ARG A 26 4.686 1.340 6.247 1.00 0.00 O ATOM 359 CB ARG A 26 5.646 2.466 8.987 1.00 0.00 C ATOM 360 CG ARG A 26 6.515 3.462 9.759 1.00 0.00 C ATOM 361 CD ARG A 26 6.276 4.879 9.228 1.00 0.00 C ATOM 362 NE ARG A 26 5.844 5.664 10.420 1.00 0.00 N ATOM 363 CZ ARG A 26 6.046 6.956 10.472 1.00 0.00 C ATOM 364 NH1 ARG A 26 6.592 7.580 9.464 1.00 0.00 N ATOM 365 NH2 ARG A 26 5.691 7.626 11.535 1.00 0.00 N ATOM 0 H ARG A 26 5.953 3.594 6.543 1.00 0.00 H new ATOM 0 HA ARG A 26 7.320 1.381 8.095 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.731 2.952 8.648 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.348 1.646 9.640 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.278 3.417 10.822 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.567 3.197 9.655 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.182 5.295 8.788 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.512 4.887 8.451 1.00 0.00 H new ATOM 0 HE ARG A 26 5.388 5.191 11.200 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.864 7.061 8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.747 8.587 9.511 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.258 7.142 12.322 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.847 8.633 11.579 1.00 0.00 H new ATOM 379 N ALA A 27 5.815 -0.328 7.126 1.00 0.00 N ATOM 380 CA ALA A 27 5.010 -1.334 6.374 1.00 0.00 C ATOM 381 C ALA A 27 3.708 -1.625 7.125 1.00 0.00 C ATOM 382 O ALA A 27 3.666 -2.443 8.022 1.00 0.00 O ATOM 383 CB ALA A 27 5.889 -2.584 6.319 1.00 0.00 C ATOM 0 H ALA A 27 6.539 -0.716 7.730 1.00 0.00 H new ATOM 0 HA ALA A 27 4.736 -0.988 5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.366 -3.373 5.780 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.822 -2.351 5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.107 -2.920 7.333 1.00 0.00 H new ATOM 389 N HIS A 28 2.646 -0.956 6.769 1.00 0.00 N ATOM 390 CA HIS A 28 1.348 -1.187 7.467 1.00 0.00 C ATOM 391 C HIS A 28 0.198 -0.651 6.608 1.00 0.00 C ATOM 392 O HIS A 28 -0.266 0.457 6.797 1.00 0.00 O ATOM 393 CB HIS A 28 1.470 -0.391 8.770 1.00 0.00 C ATOM 394 CG HIS A 28 0.668 -1.052 9.859 1.00 0.00 C ATOM 395 ND1 HIS A 28 -0.393 -1.922 9.823 1.00 0.00 N flip ATOM 396 CD2 HIS A 28 0.930 -0.831 11.202 1.00 0.00 C flip ATOM 397 CE1 HIS A 28 -0.785 -2.237 11.121 1.00 0.00 C flip ATOM 398 NE2 HIS A 28 0.045 -1.553 11.913 1.00 0.00 N flip ATOM 0 H HIS A 28 2.620 -0.259 6.025 1.00 0.00 H new ATOM 0 HA HIS A 28 1.143 -2.242 7.650 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.516 -0.325 9.068 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.117 0.629 8.616 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.704 -0.195 11.605 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.588 -2.893 11.423 1.00 0.00 H new ATOM 0 HE2 HIS A 28 0.012 -1.575 12.932 1.00 0.00 H new ATOM 406 N GLY A 29 -0.258 -1.421 5.655 1.00 0.00 N ATOM 407 CA GLY A 29 -1.367 -0.937 4.784 1.00 0.00 C ATOM 408 C GLY A 29 -2.316 -2.083 4.439 1.00 0.00 C ATOM 409 O GLY A 29 -2.180 -3.190 4.922 1.00 0.00 O ATOM 0 H GLY A 29 0.087 -2.357 5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.915 -0.143 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.958 -0.508 3.869 1.00 0.00 H new ATOM 413 N LYS A 30 -3.284 -1.817 3.603 1.00 0.00 N ATOM 414 CA LYS A 30 -4.259 -2.879 3.216 1.00 0.00 C ATOM 415 C LYS A 30 -4.515 -2.850 1.705 1.00 0.00 C ATOM 416 O LYS A 30 -3.886 -2.112 0.974 1.00 0.00 O ATOM 417 CB LYS A 30 -5.539 -2.530 3.976 1.00 0.00 C ATOM 418 CG LYS A 30 -5.303 -2.689 5.479 1.00 0.00 C ATOM 419 CD LYS A 30 -5.941 -3.993 5.965 1.00 0.00 C ATOM 420 CE LYS A 30 -5.569 -4.231 7.430 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.929 -5.575 7.449 1.00 0.00 N ATOM 0 H LYS A 30 -3.442 -0.907 3.170 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.893 -3.878 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.840 -1.507 3.751 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.353 -3.180 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.234 -2.695 5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.730 -1.842 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.025 -3.942 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.599 -4.827 5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.886 -3.463 7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.450 -4.204 8.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.645 -5.811 8.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.605 -6.286 7.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.089 -5.568 6.835 1.00 0.00 H new ATOM 435 N CYS A 31 -5.439 -3.646 1.233 1.00 0.00 N ATOM 436 CA CYS A 31 -5.741 -3.662 -0.230 1.00 0.00 C ATOM 437 C CYS A 31 -7.074 -2.954 -0.494 1.00 0.00 C ATOM 438 O CYS A 31 -8.127 -3.560 -0.459 1.00 0.00 O ATOM 439 CB CYS A 31 -5.829 -5.148 -0.603 1.00 0.00 C ATOM 440 SG CYS A 31 -6.704 -5.342 -2.181 1.00 0.00 S ATOM 0 H CYS A 31 -5.998 -4.286 1.797 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.984 -3.145 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.828 -5.572 -0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.350 -5.698 0.181 1.00 0.00 H new ATOM 445 N MET A 32 -7.037 -1.678 -0.759 1.00 0.00 N ATOM 446 CA MET A 32 -8.300 -0.935 -1.026 1.00 0.00 C ATOM 447 C MET A 32 -8.442 -0.659 -2.524 1.00 0.00 C ATOM 448 O MET A 32 -7.478 -0.369 -3.203 1.00 0.00 O ATOM 449 CB MET A 32 -8.160 0.372 -0.251 1.00 0.00 C ATOM 450 CG MET A 32 -9.322 0.501 0.733 1.00 0.00 C ATOM 451 SD MET A 32 -8.944 -0.434 2.236 1.00 0.00 S ATOM 452 CE MET A 32 -9.004 0.959 3.387 1.00 0.00 C ATOM 0 H MET A 32 -6.186 -1.117 -0.802 1.00 0.00 H new ATOM 0 HA MET A 32 -9.183 -1.496 -0.721 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.211 0.391 0.285 1.00 0.00 H new ATOM 0 HB3 MET A 32 -8.155 1.218 -0.939 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.492 1.550 0.977 1.00 0.00 H new ATOM 0 HG3 MET A 32 -10.240 0.127 0.280 1.00 0.00 H new ATOM 0 HE1 MET A 32 -8.625 0.644 4.359 1.00 0.00 H new ATOM 0 HE2 MET A 32 -8.390 1.774 3.004 1.00 0.00 H new ATOM 0 HE3 MET A 32 -10.034 1.300 3.492 1.00 0.00 H new ATOM 462 N ASN A 33 -9.634 -0.750 -3.047 1.00 0.00 N ATOM 463 CA ASN A 33 -9.822 -0.495 -4.502 1.00 0.00 C ATOM 464 C ASN A 33 -8.808 -1.316 -5.301 1.00 0.00 C ATOM 465 O ASN A 33 -8.175 -0.825 -6.213 1.00 0.00 O ATOM 466 CB ASN A 33 -9.559 1.001 -4.679 1.00 0.00 C ATOM 467 CG ASN A 33 -9.995 1.430 -6.079 1.00 0.00 C ATOM 468 OD1 ASN A 33 -9.169 1.711 -6.925 1.00 0.00 O ATOM 469 ND2 ASN A 33 -11.268 1.491 -6.361 1.00 0.00 N ATOM 0 H ASN A 33 -10.482 -0.989 -2.532 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.816 -0.775 -4.853 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.105 1.569 -3.926 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.500 1.215 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.571 1.775 -7.293 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.960 1.255 -5.650 1.00 0.00 H new ATOM 476 N ASN A 34 -8.642 -2.563 -4.952 1.00 0.00 N ATOM 477 CA ASN A 34 -7.660 -3.418 -5.678 1.00 0.00 C ATOM 478 C ASN A 34 -6.263 -2.795 -5.593 1.00 0.00 C ATOM 479 O ASN A 34 -5.364 -3.162 -6.322 1.00 0.00 O ATOM 480 CB ASN A 34 -8.147 -3.452 -7.128 1.00 0.00 C ATOM 481 CG ASN A 34 -9.130 -4.611 -7.312 1.00 0.00 C ATOM 482 OD1 ASN A 34 -10.028 -4.841 -6.395 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 -9.080 -5.313 -8.303 1.00 0.00 N flip ATOM 0 H ASN A 34 -9.144 -3.027 -4.195 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.592 -4.420 -5.254 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.630 -2.508 -7.382 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.300 -3.569 -7.804 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.378 -5.133 -9.020 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.740 -6.082 -8.417 1.00 0.00 H new ATOM 490 N LYS A 35 -6.077 -1.855 -4.706 1.00 0.00 N ATOM 491 CA LYS A 35 -4.741 -1.205 -4.572 1.00 0.00 C ATOM 492 C LYS A 35 -4.265 -1.272 -3.118 1.00 0.00 C ATOM 493 O LYS A 35 -5.055 -1.370 -2.202 1.00 0.00 O ATOM 494 CB LYS A 35 -4.966 0.246 -4.998 1.00 0.00 C ATOM 495 CG LYS A 35 -5.155 0.312 -6.515 1.00 0.00 C ATOM 496 CD LYS A 35 -4.449 1.554 -7.064 1.00 0.00 C ATOM 497 CE LYS A 35 -4.936 2.793 -6.308 1.00 0.00 C ATOM 498 NZ LYS A 35 -4.845 3.904 -7.295 1.00 0.00 N ATOM 0 H LYS A 35 -6.793 -1.509 -4.068 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.978 -1.694 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.843 0.652 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.115 0.859 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.750 -0.586 -6.982 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.217 0.347 -6.759 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.369 1.450 -6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.654 1.661 -8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.958 2.663 -5.953 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.317 2.990 -5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.947 4.815 -6.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.921 3.870 -7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.603 3.805 -8.000 1.00 0.00 H new ATOM 512 N CYS A 36 -2.980 -1.223 -2.901 1.00 0.00 N ATOM 513 CA CYS A 36 -2.457 -1.286 -1.506 1.00 0.00 C ATOM 514 C CYS A 36 -2.483 0.105 -0.864 1.00 0.00 C ATOM 515 O CYS A 36 -1.913 1.046 -1.380 1.00 0.00 O ATOM 516 CB CYS A 36 -1.019 -1.784 -1.651 1.00 0.00 C ATOM 517 SG CYS A 36 -1.032 -3.429 -2.399 1.00 0.00 S ATOM 0 H CYS A 36 -2.269 -1.142 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.055 -1.937 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.444 -1.095 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.533 -1.819 -0.676 1.00 0.00 H new ATOM 522 N ARG A 37 -3.141 0.245 0.256 1.00 0.00 N ATOM 523 CA ARG A 37 -3.198 1.582 0.919 1.00 0.00 C ATOM 524 C ARG A 37 -2.628 1.506 2.336 1.00 0.00 C ATOM 525 O ARG A 37 -3.075 0.728 3.155 1.00 0.00 O ATOM 526 CB ARG A 37 -4.682 1.944 0.965 1.00 0.00 C ATOM 527 CG ARG A 37 -4.837 3.380 1.470 1.00 0.00 C ATOM 528 CD ARG A 37 -5.379 3.366 2.900 1.00 0.00 C ATOM 529 NE ARG A 37 -5.339 4.788 3.340 1.00 0.00 N ATOM 530 CZ ARG A 37 -6.056 5.180 4.358 1.00 0.00 C ATOM 531 NH1 ARG A 37 -6.818 4.329 4.991 1.00 0.00 N ATOM 532 NH2 ARG A 37 -6.010 6.426 4.744 1.00 0.00 N ATOM 0 H ARG A 37 -3.639 -0.503 0.739 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.610 2.325 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.123 1.846 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.216 1.256 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.875 3.892 1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.514 3.934 0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.394 2.971 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.770 2.735 3.547 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.750 5.457 2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.854 3.355 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.377 4.638 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.415 7.091 4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.569 6.735 5.539 1.00 0.00 H new ATOM 546 N CYS A 38 -1.653 2.318 2.636 1.00 0.00 N ATOM 547 CA CYS A 38 -1.066 2.300 4.005 1.00 0.00 C ATOM 548 C CYS A 38 -1.791 3.322 4.885 1.00 0.00 C ATOM 549 O CYS A 38 -2.050 4.434 4.470 1.00 0.00 O ATOM 550 CB CYS A 38 0.406 2.685 3.823 1.00 0.00 C ATOM 551 SG CYS A 38 1.117 1.744 2.447 1.00 0.00 S ATOM 0 H CYS A 38 -1.238 2.993 1.993 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.163 1.328 4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.491 3.754 3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.961 2.483 4.739 1.00 0.00 H new ATOM 556 N TYR A 39 -2.132 2.955 6.090 1.00 0.00 N ATOM 557 CA TYR A 39 -2.854 3.912 6.980 1.00 0.00 C ATOM 558 C TYR A 39 -1.903 4.504 8.027 1.00 0.00 C ATOM 559 O TYR A 39 -0.897 3.915 8.370 1.00 0.00 O ATOM 560 CB TYR A 39 -3.959 3.078 7.643 1.00 0.00 C ATOM 561 CG TYR A 39 -3.401 2.308 8.821 1.00 0.00 C ATOM 562 CD1 TYR A 39 -3.122 2.972 10.022 1.00 0.00 C ATOM 563 CD2 TYR A 39 -3.169 0.932 8.713 1.00 0.00 C ATOM 564 CE1 TYR A 39 -2.610 2.262 11.113 1.00 0.00 C ATOM 565 CE2 TYR A 39 -2.656 0.221 9.806 1.00 0.00 C ATOM 566 CZ TYR A 39 -2.377 0.887 11.006 1.00 0.00 C ATOM 567 OH TYR A 39 -1.871 0.188 12.082 1.00 0.00 O ATOM 0 H TYR A 39 -1.944 2.039 6.497 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.262 4.760 6.429 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.766 3.730 7.976 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.387 2.386 6.917 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.302 4.034 10.106 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.385 0.419 7.788 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.395 2.776 12.038 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.476 -0.841 9.723 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.897 0.121 12.000 1.00 0.00 H new ATOM 577 N THR A 40 -2.218 5.664 8.538 1.00 0.00 N ATOM 578 CA THR A 40 -1.339 6.294 9.565 1.00 0.00 C ATOM 579 C THR A 40 -2.153 6.656 10.810 1.00 0.00 C ATOM 580 O THR A 40 -1.600 6.589 11.895 1.00 0.00 O ATOM 581 CB THR A 40 -0.794 7.556 8.898 1.00 0.00 C ATOM 582 OG1 THR A 40 -1.842 8.206 8.190 1.00 0.00 O ATOM 583 CG2 THR A 40 0.324 7.178 7.926 1.00 0.00 C ATOM 584 OXT THR A 40 -3.315 6.997 10.657 1.00 0.00 O ATOM 0 H THR A 40 -3.047 6.203 8.288 1.00 0.00 H new ATOM 0 HA THR A 40 -0.541 5.626 9.890 1.00 0.00 H new ATOM 0 HB THR A 40 -0.398 8.229 9.659 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.495 9.017 7.763 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.713 8.079 7.450 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.126 6.680 8.470 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.069 6.506 7.163 1.00 0.00 H new TER 592 THR A 40