USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -139:sc= 0.0192 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.75 K(o=-1.8,f=-10!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -122:sc= -0.877 (180deg=-2.59!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 163:sc= -0.0207 (180deg=-0.433) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.6!) USER MOD Single : A 37 THR OG1 : rot 100:sc= -2.3! USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -46:sc= 0.295 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.610 -9.353 -11.511 1.00 0.00 N ATOM 2 CA GLU A 1 -2.614 -9.252 -12.607 1.00 0.00 C ATOM 3 C GLU A 1 -3.866 -10.043 -12.226 1.00 0.00 C ATOM 4 O GLU A 1 -3.970 -10.572 -11.137 1.00 0.00 O ATOM 5 CB GLU A 1 -2.022 -9.825 -13.897 1.00 0.00 C ATOM 6 CG GLU A 1 -2.146 -8.792 -15.018 1.00 0.00 C ATOM 7 CD GLU A 1 -3.160 -9.281 -16.053 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.029 -10.411 -16.494 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.051 -8.517 -16.387 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.158 -8.427 -11.368 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.083 -9.647 -10.633 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.887 -10.056 -11.766 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.878 -8.206 -12.762 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.975 -10.087 -13.744 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.543 -10.741 -14.173 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.462 -7.832 -14.609 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.176 -8.634 -15.490 1.00 0.00 H new ATOM 18 N ASP A 2 -4.818 -10.129 -13.115 1.00 0.00 N ATOM 19 CA ASP A 2 -6.062 -10.887 -12.800 1.00 0.00 C ATOM 20 C ASP A 2 -5.887 -12.349 -13.217 1.00 0.00 C ATOM 21 O ASP A 2 -6.827 -13.118 -13.225 1.00 0.00 O ATOM 22 CB ASP A 2 -7.239 -10.277 -13.565 1.00 0.00 C ATOM 23 CG ASP A 2 -8.549 -10.819 -12.994 1.00 0.00 C ATOM 24 OD1 ASP A 2 -8.613 -11.017 -11.792 1.00 0.00 O ATOM 25 OD2 ASP A 2 -9.470 -11.025 -13.768 1.00 0.00 O ATOM 0 H ASP A 2 -4.788 -9.708 -14.044 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.258 -10.835 -11.729 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.216 -9.190 -13.484 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.163 -10.519 -14.625 1.00 0.00 H new ATOM 30 N ASN A 3 -4.690 -12.740 -13.563 1.00 0.00 N ATOM 31 CA ASN A 3 -4.459 -14.152 -13.977 1.00 0.00 C ATOM 32 C ASN A 3 -4.060 -14.982 -12.755 1.00 0.00 C ATOM 33 O ASN A 3 -3.203 -14.595 -11.984 1.00 0.00 O ATOM 34 CB ASN A 3 -3.339 -14.201 -15.019 1.00 0.00 C ATOM 35 CG ASN A 3 -3.204 -15.626 -15.556 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.581 -16.575 -14.898 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.677 -15.819 -16.736 1.00 0.00 N ATOM 0 H ASN A 3 -3.863 -12.143 -13.577 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.373 -14.560 -14.409 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.557 -13.513 -15.835 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.398 -13.879 -14.573 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.583 -16.766 -17.104 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.360 -15.023 -17.289 1.00 0.00 H new ATOM 44 N CYS A 4 -4.672 -16.119 -12.571 1.00 0.00 N ATOM 45 CA CYS A 4 -4.325 -16.972 -11.397 1.00 0.00 C ATOM 46 C CYS A 4 -4.620 -18.438 -11.723 1.00 0.00 C ATOM 47 O CYS A 4 -5.218 -18.752 -12.733 1.00 0.00 O ATOM 48 CB CYS A 4 -5.157 -16.541 -10.186 1.00 0.00 C ATOM 49 SG CYS A 4 -6.825 -16.085 -10.723 1.00 0.00 S ATOM 0 H CYS A 4 -5.397 -16.495 -13.182 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.265 -16.857 -11.168 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.207 -17.352 -9.460 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.681 -15.696 -9.688 1.00 0.00 H new ATOM 54 N ILE A 5 -4.204 -19.337 -10.874 1.00 0.00 N ATOM 55 CA ILE A 5 -4.459 -20.782 -11.133 1.00 0.00 C ATOM 56 C ILE A 5 -5.874 -21.139 -10.671 1.00 0.00 C ATOM 57 O ILE A 5 -6.266 -20.848 -9.558 1.00 0.00 O ATOM 58 CB ILE A 5 -3.441 -21.626 -10.362 1.00 0.00 C ATOM 59 CG1 ILE A 5 -2.048 -21.013 -10.519 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.435 -23.051 -10.918 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.094 -21.650 -9.506 1.00 0.00 C ATOM 0 H ILE A 5 -3.698 -19.133 -10.012 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.363 -20.984 -12.200 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.712 -21.648 -9.307 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.680 -21.174 -11.532 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.094 -19.935 -10.364 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.710 -23.653 -10.369 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.427 -23.489 -10.808 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.163 -23.029 -11.973 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.101 -21.214 -9.617 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.460 -21.466 -8.496 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.040 -22.724 -9.683 1.00 0.00 H new ATOM 73 N ALA A 6 -6.643 -21.767 -11.517 1.00 0.00 N ATOM 74 CA ALA A 6 -8.031 -22.141 -11.125 1.00 0.00 C ATOM 75 C ALA A 6 -8.140 -23.664 -11.028 1.00 0.00 C ATOM 76 O ALA A 6 -9.107 -24.196 -10.522 1.00 0.00 O ATOM 77 CB ALA A 6 -9.013 -21.625 -12.179 1.00 0.00 C ATOM 0 H ALA A 6 -6.371 -22.037 -12.462 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.269 -21.698 -10.158 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.029 -21.898 -11.894 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.935 -20.540 -12.249 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.776 -22.069 -13.146 1.00 0.00 H new ATOM 83 N GLU A 7 -7.154 -24.371 -11.512 1.00 0.00 N ATOM 84 CA GLU A 7 -7.199 -25.856 -11.449 1.00 0.00 C ATOM 85 C GLU A 7 -7.161 -26.309 -9.987 1.00 0.00 C ATOM 86 O GLU A 7 -6.961 -25.517 -9.087 1.00 0.00 O ATOM 87 CB GLU A 7 -5.989 -26.427 -12.190 1.00 0.00 C ATOM 88 CG GLU A 7 -5.799 -25.684 -13.515 1.00 0.00 C ATOM 89 CD GLU A 7 -7.142 -25.581 -14.242 1.00 0.00 C ATOM 90 OE1 GLU A 7 -7.956 -26.473 -14.071 1.00 0.00 O ATOM 91 OE2 GLU A 7 -7.331 -24.612 -14.958 1.00 0.00 O ATOM 0 H GLU A 7 -6.319 -23.981 -11.949 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.118 -26.214 -11.914 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.094 -26.329 -11.575 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.133 -27.491 -12.376 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.396 -24.688 -13.331 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.076 -26.210 -14.138 1.00 0.00 H new ATOM 98 N ASP A 8 -7.353 -27.577 -9.745 1.00 0.00 N ATOM 99 CA ASP A 8 -7.329 -28.083 -8.343 1.00 0.00 C ATOM 100 C ASP A 8 -5.898 -28.479 -7.971 1.00 0.00 C ATOM 101 O ASP A 8 -5.190 -29.084 -8.750 1.00 0.00 O ATOM 102 CB ASP A 8 -8.240 -29.306 -8.228 1.00 0.00 C ATOM 103 CG ASP A 8 -7.739 -30.401 -9.171 1.00 0.00 C ATOM 104 OD1 ASP A 8 -6.764 -31.050 -8.829 1.00 0.00 O ATOM 105 OD2 ASP A 8 -8.340 -30.572 -10.220 1.00 0.00 O ATOM 0 H ASP A 8 -7.526 -28.285 -10.458 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.680 -27.303 -7.668 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.250 -29.671 -7.201 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.265 -29.035 -8.480 1.00 0.00 H new ATOM 110 N TYR A 9 -5.468 -28.146 -6.784 1.00 0.00 N ATOM 111 CA TYR A 9 -4.083 -28.506 -6.367 1.00 0.00 C ATOM 112 C TYR A 9 -3.078 -27.880 -7.336 1.00 0.00 C ATOM 113 O TYR A 9 -1.920 -28.244 -7.364 1.00 0.00 O ATOM 114 CB TYR A 9 -3.924 -30.027 -6.377 1.00 0.00 C ATOM 115 CG TYR A 9 -4.896 -30.645 -5.369 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.232 -30.786 -5.681 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.448 -31.068 -4.134 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.109 -31.341 -4.772 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.326 -31.623 -3.225 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.663 -31.763 -3.537 1.00 0.00 C ATOM 121 OH TYR A 9 -7.541 -32.313 -2.625 1.00 0.00 O ATOM 0 H TYR A 9 -6.015 -27.641 -6.086 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.899 -28.130 -5.361 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.120 -30.418 -7.375 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.899 -30.298 -6.124 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.595 -30.459 -6.644 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.404 -30.964 -3.877 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.153 -31.446 -5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.964 -31.950 -2.262 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.056 -32.555 -1.809 1.00 0.00 H new ATOM 131 N GLY A 10 -3.512 -26.940 -8.132 1.00 0.00 N ATOM 132 CA GLY A 10 -2.581 -26.293 -9.097 1.00 0.00 C ATOM 133 C GLY A 10 -1.358 -25.767 -8.343 1.00 0.00 C ATOM 134 O GLY A 10 -1.473 -24.960 -7.442 1.00 0.00 O ATOM 0 H GLY A 10 -4.471 -26.593 -8.155 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.273 -27.009 -9.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.084 -25.475 -9.613 1.00 0.00 H new ATOM 138 N LYS A 11 -0.187 -26.216 -8.703 1.00 0.00 N ATOM 139 CA LYS A 11 1.040 -25.740 -8.005 1.00 0.00 C ATOM 140 C LYS A 11 0.967 -24.225 -7.807 1.00 0.00 C ATOM 141 O LYS A 11 0.844 -23.469 -8.750 1.00 0.00 O ATOM 142 CB LYS A 11 2.273 -26.085 -8.843 1.00 0.00 C ATOM 143 CG LYS A 11 3.508 -25.415 -8.234 1.00 0.00 C ATOM 144 CD LYS A 11 4.027 -24.337 -9.187 1.00 0.00 C ATOM 145 CE LYS A 11 5.341 -24.803 -9.818 1.00 0.00 C ATOM 146 NZ LYS A 11 6.449 -24.646 -8.833 1.00 0.00 N ATOM 0 H LYS A 11 -0.027 -26.892 -9.450 1.00 0.00 H new ATOM 0 HA LYS A 11 1.112 -26.228 -7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.412 -27.166 -8.877 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.133 -25.749 -9.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.256 -24.973 -7.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.284 -26.158 -8.051 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.289 -24.137 -9.964 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.182 -23.403 -8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.259 -25.845 -10.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.552 -24.221 -10.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.342 -24.963 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.532 -23.646 -8.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.247 -25.220 -7.989 1.00 0.00 H new ATOM 160 N CYS A 12 1.045 -23.777 -6.584 1.00 0.00 N ATOM 161 CA CYS A 12 0.982 -22.312 -6.317 1.00 0.00 C ATOM 162 C CYS A 12 2.297 -21.863 -5.678 1.00 0.00 C ATOM 163 O CYS A 12 3.152 -22.668 -5.367 1.00 0.00 O ATOM 164 CB CYS A 12 -0.181 -22.008 -5.367 1.00 0.00 C ATOM 165 SG CYS A 12 -0.326 -23.326 -4.135 1.00 0.00 S ATOM 0 H CYS A 12 1.150 -24.364 -5.756 1.00 0.00 H new ATOM 0 HA CYS A 12 0.826 -21.777 -7.254 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.017 -21.051 -4.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.110 -21.921 -5.931 1.00 0.00 H new ATOM 170 N THR A 13 2.468 -20.586 -5.478 1.00 0.00 N ATOM 171 CA THR A 13 3.730 -20.096 -4.860 1.00 0.00 C ATOM 172 C THR A 13 3.450 -18.820 -4.065 1.00 0.00 C ATOM 173 O THR A 13 2.564 -18.055 -4.392 1.00 0.00 O ATOM 174 CB THR A 13 4.755 -19.798 -5.958 1.00 0.00 C ATOM 175 OG1 THR A 13 4.718 -20.835 -6.928 1.00 0.00 O ATOM 176 CG2 THR A 13 6.154 -19.720 -5.346 1.00 0.00 C ATOM 0 H THR A 13 1.790 -19.862 -5.715 1.00 0.00 H new ATOM 0 HA THR A 13 4.125 -20.860 -4.191 1.00 0.00 H new ATOM 0 HB THR A 13 4.516 -18.846 -6.431 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.372 -20.647 -7.633 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.882 -19.508 -6.129 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.181 -18.926 -4.600 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.397 -20.671 -4.872 1.00 0.00 H new ATOM 184 N TRP A 14 4.197 -18.584 -3.021 1.00 0.00 N ATOM 185 CA TRP A 14 3.972 -17.357 -2.205 1.00 0.00 C ATOM 186 C TRP A 14 4.625 -16.158 -2.897 1.00 0.00 C ATOM 187 O TRP A 14 5.773 -15.840 -2.656 1.00 0.00 O ATOM 188 CB TRP A 14 4.591 -17.547 -0.819 1.00 0.00 C ATOM 189 CG TRP A 14 3.791 -18.595 -0.041 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.462 -18.560 0.157 1.00 0.00 C ATOM 191 CD2 TRP A 14 4.309 -19.675 0.539 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.223 -19.659 0.874 1.00 0.00 N ATOM 193 CE2 TRP A 14 3.316 -20.413 1.157 1.00 0.00 C ATOM 194 CE3 TRP A 14 5.620 -20.107 0.588 1.00 0.00 C ATOM 195 CZ2 TRP A 14 3.636 -21.580 1.822 1.00 0.00 C ATOM 196 CZ3 TRP A 14 5.938 -21.273 1.253 1.00 0.00 C ATOM 197 CH2 TRP A 14 4.947 -22.010 1.870 1.00 0.00 C ATOM 0 H TRP A 14 4.953 -19.188 -2.698 1.00 0.00 H new ATOM 0 HA TRP A 14 2.902 -17.178 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.630 -17.864 -0.913 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.594 -16.601 -0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.755 -17.818 -0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.287 -19.915 1.187 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.396 -19.532 0.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.861 -22.156 2.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.963 -21.610 1.291 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.197 -22.923 2.390 1.00 0.00 H new ATOM 208 N GLY A 15 3.903 -15.489 -3.754 1.00 0.00 N ATOM 209 CA GLY A 15 4.484 -14.312 -4.457 1.00 0.00 C ATOM 210 C GLY A 15 4.669 -14.644 -5.939 1.00 0.00 C ATOM 211 O GLY A 15 5.565 -14.144 -6.590 1.00 0.00 O ATOM 0 H GLY A 15 2.937 -15.707 -3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.828 -13.448 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.442 -14.045 -4.011 1.00 0.00 H new ATOM 215 N GLY A 16 3.830 -15.485 -6.477 1.00 0.00 N ATOM 216 CA GLY A 16 3.958 -15.849 -7.915 1.00 0.00 C ATOM 217 C GLY A 16 2.571 -16.151 -8.485 1.00 0.00 C ATOM 218 O GLY A 16 1.657 -15.360 -8.369 1.00 0.00 O ATOM 0 H GLY A 16 3.061 -15.936 -5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.422 -15.033 -8.469 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.607 -16.718 -8.026 1.00 0.00 H new ATOM 222 N THR A 17 2.406 -17.291 -9.099 1.00 0.00 N ATOM 223 CA THR A 17 1.076 -17.638 -9.674 1.00 0.00 C ATOM 224 C THR A 17 0.243 -18.378 -8.624 1.00 0.00 C ATOM 225 O THR A 17 0.253 -19.591 -8.553 1.00 0.00 O ATOM 226 CB THR A 17 1.269 -18.531 -10.901 1.00 0.00 C ATOM 227 OG1 THR A 17 2.406 -18.091 -11.630 1.00 0.00 O ATOM 228 CG2 THR A 17 0.029 -18.451 -11.791 1.00 0.00 C ATOM 0 H THR A 17 3.133 -17.995 -9.227 1.00 0.00 H new ATOM 0 HA THR A 17 0.557 -16.726 -9.969 1.00 0.00 H new ATOM 0 HB THR A 17 1.418 -19.562 -10.581 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.532 -18.663 -12.416 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.167 -19.087 -12.665 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.843 -18.788 -11.231 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.122 -17.421 -12.113 1.00 0.00 H new ATOM 236 N LYS A 18 -0.477 -17.656 -7.809 1.00 0.00 N ATOM 237 CA LYS A 18 -1.313 -18.314 -6.763 1.00 0.00 C ATOM 238 C LYS A 18 -2.700 -18.615 -7.348 1.00 0.00 C ATOM 239 O LYS A 18 -3.140 -17.979 -8.285 1.00 0.00 O ATOM 240 CB LYS A 18 -1.400 -17.377 -5.538 1.00 0.00 C ATOM 241 CG LYS A 18 -2.804 -17.372 -4.919 1.00 0.00 C ATOM 242 CD LYS A 18 -3.639 -16.261 -5.558 1.00 0.00 C ATOM 243 CE LYS A 18 -3.152 -14.902 -5.050 1.00 0.00 C ATOM 244 NZ LYS A 18 -2.282 -14.268 -6.080 1.00 0.00 N ATOM 0 H LYS A 18 -0.523 -16.637 -7.822 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.870 -19.257 -6.443 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.674 -17.692 -4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.131 -16.364 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.285 -18.338 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.738 -17.218 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.555 -16.307 -6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.693 -16.397 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.003 -14.257 -4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.599 -15.027 -4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.345 -14.074 -5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.180 -14.910 -6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.713 -13.376 -6.397 1.00 0.00 H new ATOM 258 N CYS A 19 -3.382 -19.590 -6.806 1.00 0.00 N ATOM 259 CA CYS A 19 -4.737 -19.938 -7.324 1.00 0.00 C ATOM 260 C CYS A 19 -5.585 -18.668 -7.448 1.00 0.00 C ATOM 261 O CYS A 19 -5.126 -17.576 -7.182 1.00 0.00 O ATOM 262 CB CYS A 19 -5.415 -20.922 -6.367 1.00 0.00 C ATOM 263 SG CYS A 19 -5.805 -22.451 -7.258 1.00 0.00 S ATOM 0 H CYS A 19 -3.058 -20.161 -6.025 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.640 -20.400 -8.306 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.759 -21.136 -5.523 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.326 -20.482 -5.960 1.00 0.00 H new ATOM 268 N CYS A 20 -6.822 -18.800 -7.841 1.00 0.00 N ATOM 269 CA CYS A 20 -7.684 -17.593 -7.980 1.00 0.00 C ATOM 270 C CYS A 20 -8.426 -17.303 -6.672 1.00 0.00 C ATOM 271 O CYS A 20 -9.266 -18.068 -6.248 1.00 0.00 O ATOM 272 CB CYS A 20 -8.701 -17.816 -9.096 1.00 0.00 C ATOM 273 SG CYS A 20 -7.852 -17.825 -10.695 1.00 0.00 S ATOM 0 H CYS A 20 -7.271 -19.686 -8.071 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.048 -16.741 -8.220 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.222 -18.761 -8.944 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.455 -17.029 -9.077 1.00 0.00 H new ATOM 278 N ARG A 21 -8.106 -16.182 -6.063 1.00 0.00 N ATOM 279 CA ARG A 21 -8.738 -15.742 -4.770 1.00 0.00 C ATOM 280 C ARG A 21 -9.670 -16.809 -4.199 1.00 0.00 C ATOM 281 O ARG A 21 -10.864 -16.609 -4.087 1.00 0.00 O ATOM 282 CB ARG A 21 -9.534 -14.459 -5.017 1.00 0.00 C ATOM 283 CG ARG A 21 -8.648 -13.438 -5.735 1.00 0.00 C ATOM 284 CD ARG A 21 -8.550 -12.164 -4.894 1.00 0.00 C ATOM 285 NE ARG A 21 -7.407 -12.281 -3.946 1.00 0.00 N ATOM 286 CZ ARG A 21 -7.557 -11.934 -2.698 1.00 0.00 C ATOM 287 NH1 ARG A 21 -8.680 -12.184 -2.082 1.00 0.00 N ATOM 288 NH2 ARG A 21 -6.585 -11.336 -2.064 1.00 0.00 N ATOM 0 H ARG A 21 -7.408 -15.531 -6.422 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.942 -15.571 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.417 -14.676 -5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.886 -14.049 -4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.654 -13.855 -5.899 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.063 -13.207 -6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.412 -11.298 -5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.478 -12.006 -4.344 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.507 -12.633 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.440 -12.651 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.798 -11.913 -1.106 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.707 -11.140 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.703 -11.065 -1.088 1.00 0.00 H new ATOM 302 N GLY A 22 -9.137 -17.939 -3.838 1.00 0.00 N ATOM 303 CA GLY A 22 -10.001 -19.016 -3.274 1.00 0.00 C ATOM 304 C GLY A 22 -9.135 -20.077 -2.593 1.00 0.00 C ATOM 305 O GLY A 22 -9.512 -20.644 -1.586 1.00 0.00 O ATOM 0 H GLY A 22 -8.145 -18.166 -3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.703 -18.592 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.593 -19.472 -4.068 1.00 0.00 H new ATOM 309 N ARG A 23 -7.981 -20.351 -3.129 1.00 0.00 N ATOM 310 CA ARG A 23 -7.100 -21.378 -2.507 1.00 0.00 C ATOM 311 C ARG A 23 -5.839 -20.705 -1.945 1.00 0.00 C ATOM 312 O ARG A 23 -5.067 -20.133 -2.689 1.00 0.00 O ATOM 313 CB ARG A 23 -6.697 -22.394 -3.571 1.00 0.00 C ATOM 314 CG ARG A 23 -7.946 -23.099 -4.105 1.00 0.00 C ATOM 315 CD ARG A 23 -8.475 -22.350 -5.330 1.00 0.00 C ATOM 316 NE ARG A 23 -8.902 -23.331 -6.367 1.00 0.00 N ATOM 317 CZ ARG A 23 -10.156 -23.403 -6.720 1.00 0.00 C ATOM 318 NH1 ARG A 23 -11.051 -23.813 -5.864 1.00 0.00 N ATOM 319 NH2 ARG A 23 -10.515 -23.064 -7.928 1.00 0.00 N ATOM 0 H ARG A 23 -7.609 -19.910 -3.970 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.633 -21.877 -1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.173 -21.894 -4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.007 -23.124 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.709 -24.129 -4.371 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.713 -23.138 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.315 -21.716 -5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.702 -21.695 -5.731 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.214 -23.946 -6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.770 -24.077 -4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.032 -23.870 -6.139 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.815 -22.743 -8.597 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.495 -23.121 -8.203 1.00 0.00 H new ATOM 333 N PRO A 24 -5.666 -20.790 -0.646 1.00 0.00 N ATOM 334 CA PRO A 24 -4.501 -20.192 0.040 1.00 0.00 C ATOM 335 C PRO A 24 -3.262 -21.080 -0.100 1.00 0.00 C ATOM 336 O PRO A 24 -2.455 -21.175 0.803 1.00 0.00 O ATOM 337 CB PRO A 24 -4.922 -20.132 1.511 1.00 0.00 C ATOM 338 CG PRO A 24 -6.159 -21.054 1.667 1.00 0.00 C ATOM 339 CD PRO A 24 -6.644 -21.421 0.256 1.00 0.00 C ATOM 0 HA PRO A 24 -4.240 -19.219 -0.377 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.110 -20.463 2.158 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.164 -19.110 1.801 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.900 -21.952 2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.947 -20.547 2.223 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.674 -22.501 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.651 -21.047 0.073 1.00 0.00 H new ATOM 347 N CYS A 25 -3.090 -21.697 -1.230 1.00 0.00 N ATOM 348 CA CYS A 25 -1.907 -22.577 -1.435 1.00 0.00 C ATOM 349 C CYS A 25 -1.729 -23.496 -0.215 1.00 0.00 C ATOM 350 O CYS A 25 -2.490 -23.444 0.729 1.00 0.00 O ATOM 351 CB CYS A 25 -0.677 -21.690 -1.615 1.00 0.00 C ATOM 352 SG CYS A 25 0.615 -22.589 -2.507 1.00 0.00 S ATOM 0 H CYS A 25 -3.722 -21.631 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.044 -23.201 -2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.947 -20.788 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.303 -21.372 -0.642 1.00 0.00 H new ATOM 357 N ARG A 26 -0.744 -24.354 -0.234 1.00 0.00 N ATOM 358 CA ARG A 26 -0.522 -25.269 0.921 1.00 0.00 C ATOM 359 C ARG A 26 0.659 -26.192 0.619 1.00 0.00 C ATOM 360 O ARG A 26 0.837 -26.640 -0.494 1.00 0.00 O ATOM 361 CB ARG A 26 -1.773 -26.114 1.159 1.00 0.00 C ATOM 362 CG ARG A 26 -1.660 -26.806 2.517 1.00 0.00 C ATOM 363 CD ARG A 26 -2.285 -28.199 2.435 1.00 0.00 C ATOM 364 NE ARG A 26 -1.247 -29.184 2.021 1.00 0.00 N ATOM 365 CZ ARG A 26 -1.142 -30.324 2.648 1.00 0.00 C ATOM 366 NH1 ARG A 26 -1.046 -30.348 3.949 1.00 0.00 N ATOM 367 NH2 ARG A 26 -1.131 -31.440 1.973 1.00 0.00 N ATOM 0 H ARG A 26 -0.082 -24.460 -1.003 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.309 -24.678 1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.662 -25.485 1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.882 -26.855 0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.613 -26.882 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.164 -26.214 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.703 -28.479 3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.108 -28.199 1.720 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.618 -28.968 1.248 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.053 -29.475 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.964 -31.239 4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.204 -31.422 0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.049 -32.331 2.462 1.00 0.00 H new ATOM 381 N CYS A 27 1.467 -26.484 1.600 1.00 0.00 N ATOM 382 CA CYS A 27 2.634 -27.380 1.359 1.00 0.00 C ATOM 383 C CYS A 27 2.545 -28.596 2.284 1.00 0.00 C ATOM 384 O CYS A 27 1.670 -28.689 3.121 1.00 0.00 O ATOM 385 CB CYS A 27 3.929 -26.617 1.640 1.00 0.00 C ATOM 386 SG CYS A 27 4.841 -26.393 0.092 1.00 0.00 S ATOM 0 H CYS A 27 1.371 -26.142 2.556 1.00 0.00 H new ATOM 0 HA CYS A 27 2.627 -27.714 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.704 -25.648 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.539 -27.165 2.358 1.00 0.00 H new ATOM 391 N SER A 28 3.446 -29.531 2.140 1.00 0.00 N ATOM 392 CA SER A 28 3.410 -30.739 3.013 1.00 0.00 C ATOM 393 C SER A 28 4.101 -30.435 4.344 1.00 0.00 C ATOM 394 O SER A 28 3.490 -29.937 5.269 1.00 0.00 O ATOM 395 CB SER A 28 4.130 -31.895 2.313 1.00 0.00 C ATOM 396 OG SER A 28 3.188 -32.667 1.582 1.00 0.00 O ATOM 0 H SER A 28 4.203 -29.510 1.457 1.00 0.00 H new ATOM 0 HA SER A 28 2.373 -31.017 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.897 -31.507 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.636 -32.520 3.048 1.00 0.00 H new ATOM 0 HG SER A 28 3.649 -33.406 1.133 1.00 0.00 H new ATOM 402 N MET A 29 5.369 -30.729 4.452 1.00 0.00 N ATOM 403 CA MET A 29 6.088 -30.453 5.728 1.00 0.00 C ATOM 404 C MET A 29 7.519 -30.000 5.427 1.00 0.00 C ATOM 405 O MET A 29 8.364 -29.967 6.299 1.00 0.00 O ATOM 406 CB MET A 29 6.129 -31.725 6.577 1.00 0.00 C ATOM 407 CG MET A 29 4.718 -32.303 6.699 1.00 0.00 C ATOM 408 SD MET A 29 4.814 -33.991 7.348 1.00 0.00 S ATOM 409 CE MET A 29 5.285 -33.551 9.039 1.00 0.00 C ATOM 0 H MET A 29 5.936 -31.147 3.714 1.00 0.00 H new ATOM 0 HA MET A 29 5.565 -29.666 6.271 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.795 -32.458 6.122 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.529 -31.502 7.566 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.114 -31.681 7.360 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.228 -32.303 5.726 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.111 -34.401 9.698 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.341 -33.283 9.064 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.687 -32.704 9.374 1.00 0.00 H new ATOM 419 N ILE A 30 7.799 -29.650 4.202 1.00 0.00 N ATOM 420 CA ILE A 30 9.179 -29.201 3.857 1.00 0.00 C ATOM 421 C ILE A 30 9.176 -27.690 3.626 1.00 0.00 C ATOM 422 O ILE A 30 10.211 -27.053 3.598 1.00 0.00 O ATOM 423 CB ILE A 30 9.669 -29.908 2.585 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.479 -30.441 1.778 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.590 -31.069 2.975 1.00 0.00 C ATOM 426 CD1 ILE A 30 7.933 -31.715 2.431 1.00 0.00 C ATOM 0 H ILE A 30 7.136 -29.655 3.427 1.00 0.00 H new ATOM 0 HA ILE A 30 9.848 -29.451 4.680 1.00 0.00 H new ATOM 0 HB ILE A 30 10.216 -29.194 1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.696 -29.685 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.788 -30.651 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.940 -31.574 2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.445 -30.684 3.531 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.041 -31.776 3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.088 -32.087 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.716 -32.473 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.607 -31.492 3.447 1.00 0.00 H new ATOM 438 N GLY A 31 8.019 -27.108 3.460 1.00 0.00 N ATOM 439 CA GLY A 31 7.951 -25.639 3.231 1.00 0.00 C ATOM 440 C GLY A 31 8.159 -25.344 1.743 1.00 0.00 C ATOM 441 O GLY A 31 8.287 -24.204 1.340 1.00 0.00 O ATOM 0 H GLY A 31 7.119 -27.588 3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.985 -25.254 3.557 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.713 -25.132 3.823 1.00 0.00 H new ATOM 445 N THR A 32 8.195 -26.360 0.926 1.00 0.00 N ATOM 446 CA THR A 32 8.396 -26.135 -0.533 1.00 0.00 C ATOM 447 C THR A 32 7.440 -27.033 -1.321 1.00 0.00 C ATOM 448 O THR A 32 6.914 -28.000 -0.805 1.00 0.00 O ATOM 449 CB THR A 32 9.839 -26.473 -0.911 1.00 0.00 C ATOM 450 OG1 THR A 32 10.504 -27.028 0.214 1.00 0.00 O ATOM 451 CG2 THR A 32 10.563 -25.202 -1.359 1.00 0.00 C ATOM 0 H THR A 32 8.094 -27.336 1.205 1.00 0.00 H new ATOM 0 HA THR A 32 8.196 -25.090 -0.770 1.00 0.00 H new ATOM 0 HB THR A 32 9.841 -27.195 -1.727 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.428 -27.246 -0.027 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.591 -25.445 -1.628 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.052 -24.778 -2.223 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.562 -24.477 -0.545 1.00 0.00 H new ATOM 459 N ASN A 33 7.210 -26.722 -2.566 1.00 0.00 N ATOM 460 CA ASN A 33 6.289 -27.559 -3.385 1.00 0.00 C ATOM 461 C ASN A 33 4.878 -27.488 -2.798 1.00 0.00 C ATOM 462 O ASN A 33 4.335 -28.475 -2.341 1.00 0.00 O ATOM 463 CB ASN A 33 6.773 -29.009 -3.376 1.00 0.00 C ATOM 464 CG ASN A 33 8.253 -29.056 -3.760 1.00 0.00 C ATOM 465 OD1 ASN A 33 9.117 -28.946 -2.913 1.00 0.00 O ATOM 466 ND2 ASN A 33 8.584 -29.216 -5.013 1.00 0.00 N ATOM 0 H ASN A 33 7.620 -25.924 -3.052 1.00 0.00 H new ATOM 0 HA ASN A 33 6.275 -27.188 -4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.629 -29.445 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.186 -29.604 -4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.568 -29.249 -5.280 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.859 -29.308 -5.724 1.00 0.00 H new ATOM 473 N CYS A 34 4.280 -26.328 -2.805 1.00 0.00 N ATOM 474 CA CYS A 34 2.904 -26.194 -2.248 1.00 0.00 C ATOM 475 C CYS A 34 1.887 -26.241 -3.391 1.00 0.00 C ATOM 476 O CYS A 34 2.073 -25.627 -4.422 1.00 0.00 O ATOM 477 CB CYS A 34 2.783 -24.858 -1.512 1.00 0.00 C ATOM 478 SG CYS A 34 4.287 -24.559 -0.550 1.00 0.00 S ATOM 0 H CYS A 34 4.685 -25.467 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 34 2.709 -27.011 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.629 -24.050 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.914 -24.871 -0.854 1.00 0.00 H new ATOM 483 N GLU A 35 0.816 -26.970 -3.222 1.00 0.00 N ATOM 484 CA GLU A 35 -0.207 -27.051 -4.303 1.00 0.00 C ATOM 485 C GLU A 35 -1.391 -26.141 -3.960 1.00 0.00 C ATOM 486 O GLU A 35 -1.537 -25.684 -2.843 1.00 0.00 O ATOM 487 CB GLU A 35 -0.701 -28.494 -4.441 1.00 0.00 C ATOM 488 CG GLU A 35 0.420 -29.462 -4.051 1.00 0.00 C ATOM 489 CD GLU A 35 0.187 -30.816 -4.727 1.00 0.00 C ATOM 490 OE1 GLU A 35 -0.668 -31.549 -4.259 1.00 0.00 O ATOM 491 OE2 GLU A 35 0.869 -31.097 -5.698 1.00 0.00 O ATOM 0 H GLU A 35 0.606 -27.512 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 35 0.241 -26.729 -5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.571 -28.654 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.018 -28.684 -5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.386 -29.056 -4.351 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.448 -29.585 -2.968 1.00 0.00 H new ATOM 498 N CYS A 36 -2.237 -25.879 -4.918 1.00 0.00 N ATOM 499 CA CYS A 36 -3.417 -25.002 -4.666 1.00 0.00 C ATOM 500 C CYS A 36 -4.499 -25.814 -3.942 1.00 0.00 C ATOM 501 O CYS A 36 -5.123 -26.681 -4.520 1.00 0.00 O ATOM 502 CB CYS A 36 -3.942 -24.493 -6.019 1.00 0.00 C ATOM 503 SG CYS A 36 -5.647 -23.906 -5.865 1.00 0.00 S ATOM 0 H CYS A 36 -2.162 -26.237 -5.870 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.141 -24.152 -4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.306 -23.685 -6.381 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.893 -25.293 -6.758 1.00 0.00 H new ATOM 508 N THR A 37 -4.738 -25.538 -2.685 1.00 0.00 N ATOM 509 CA THR A 37 -5.781 -26.306 -1.947 1.00 0.00 C ATOM 510 C THR A 37 -7.141 -25.621 -2.127 1.00 0.00 C ATOM 511 O THR A 37 -7.235 -24.415 -2.032 1.00 0.00 O ATOM 512 CB THR A 37 -5.424 -26.355 -0.461 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.176 -25.709 -0.256 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.326 -27.813 -0.005 1.00 0.00 C ATOM 0 H THR A 37 -4.259 -24.819 -2.143 1.00 0.00 H new ATOM 0 HA THR A 37 -5.831 -27.322 -2.340 1.00 0.00 H new ATOM 0 HB THR A 37 -6.197 -25.848 0.116 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.329 -24.800 0.076 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.071 -27.847 1.054 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.283 -28.309 -0.164 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.553 -28.323 -0.580 1.00 0.00 H new ATOM 522 N PRO A 38 -8.159 -26.412 -2.361 1.00 0.00 N ATOM 523 CA PRO A 38 -9.525 -25.894 -2.556 1.00 0.00 C ATOM 524 C PRO A 38 -9.966 -25.071 -1.343 1.00 0.00 C ATOM 525 O PRO A 38 -9.260 -24.962 -0.361 1.00 0.00 O ATOM 526 CB PRO A 38 -10.402 -27.143 -2.713 1.00 0.00 C ATOM 527 CG PRO A 38 -9.478 -28.384 -2.622 1.00 0.00 C ATOM 528 CD PRO A 38 -8.039 -27.880 -2.424 1.00 0.00 C ATOM 0 HA PRO A 38 -9.596 -25.234 -3.421 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.164 -27.176 -1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.925 -27.125 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.777 -29.024 -1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.552 -28.984 -3.529 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.602 -28.281 -1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.395 -28.189 -3.247 1.00 0.00 H new ATOM 536 N ARG A 39 -11.133 -24.488 -1.409 1.00 0.00 N ATOM 537 CA ARG A 39 -11.627 -23.670 -0.265 1.00 0.00 C ATOM 538 C ARG A 39 -11.342 -24.400 1.047 1.00 0.00 C ATOM 539 O ARG A 39 -11.390 -25.612 1.119 1.00 0.00 O ATOM 540 CB ARG A 39 -13.135 -23.449 -0.411 1.00 0.00 C ATOM 541 CG ARG A 39 -13.397 -22.435 -1.527 1.00 0.00 C ATOM 542 CD ARG A 39 -14.675 -21.654 -1.217 1.00 0.00 C ATOM 543 NE ARG A 39 -14.671 -20.371 -1.975 1.00 0.00 N ATOM 544 CZ ARG A 39 -15.266 -19.320 -1.480 1.00 0.00 C ATOM 545 NH1 ARG A 39 -15.052 -18.971 -0.241 1.00 0.00 N ATOM 546 NH2 ARG A 39 -16.076 -18.618 -2.225 1.00 0.00 N ATOM 0 H ARG A 39 -11.766 -24.543 -2.207 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.117 -22.707 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -13.631 -24.392 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -13.553 -23.088 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.553 -21.751 -1.617 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -13.495 -22.948 -2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -15.550 -22.245 -1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -14.742 -21.456 -0.147 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.204 -20.314 -2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.419 -19.520 0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.517 -18.150 0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -16.244 -18.891 -3.193 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -16.541 -17.797 -1.839 1.00 0.00 H new ATOM 560 N LEU A 40 -11.045 -23.671 2.087 1.00 0.00 N ATOM 561 CA LEU A 40 -10.755 -24.315 3.394 1.00 0.00 C ATOM 562 C LEU A 40 -12.054 -24.834 4.015 1.00 0.00 C ATOM 563 O LEU A 40 -13.013 -24.105 4.173 1.00 0.00 O ATOM 564 CB LEU A 40 -10.125 -23.280 4.324 1.00 0.00 C ATOM 565 CG LEU A 40 -8.758 -22.866 3.778 1.00 0.00 C ATOM 566 CD1 LEU A 40 -8.533 -21.376 4.043 1.00 0.00 C ATOM 567 CD2 LEU A 40 -7.663 -23.678 4.473 1.00 0.00 C ATOM 0 H LEU A 40 -10.991 -22.652 2.085 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.071 -25.151 3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.774 -22.408 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.017 -23.694 5.326 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.724 -23.054 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.559 -21.080 3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.312 -20.797 3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.567 -21.188 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.689 -23.383 4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.697 -23.491 5.546 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.822 -24.740 4.285 1.00 0.00 H new ATOM 579 N ILE A 41 -12.094 -26.091 4.369 1.00 0.00 N ATOM 580 CA ILE A 41 -13.325 -26.655 4.978 1.00 0.00 C ATOM 581 C ILE A 41 -13.516 -26.051 6.374 1.00 0.00 C ATOM 582 O ILE A 41 -13.246 -24.888 6.593 1.00 0.00 O ATOM 583 CB ILE A 41 -13.188 -28.176 5.076 1.00 0.00 C ATOM 584 CG1 ILE A 41 -12.020 -28.534 6.020 1.00 0.00 C ATOM 585 CG2 ILE A 41 -12.964 -28.758 3.672 1.00 0.00 C ATOM 586 CD1 ILE A 41 -10.752 -28.907 5.235 1.00 0.00 C ATOM 0 H ILE A 41 -11.323 -26.750 4.261 1.00 0.00 H new ATOM 0 HA ILE A 41 -14.192 -26.415 4.362 1.00 0.00 H new ATOM 0 HB ILE A 41 -14.101 -28.606 5.488 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -11.808 -27.688 6.674 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -12.311 -29.367 6.660 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -12.866 -29.842 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -13.813 -28.509 3.035 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -12.054 -28.337 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -9.951 -29.153 5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -10.957 -29.769 4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -10.447 -28.064 4.615 1.00 0.00 H new ATOM 598 N MET A 42 -13.977 -26.824 7.322 1.00 0.00 N ATOM 599 CA MET A 42 -14.176 -26.274 8.693 1.00 0.00 C ATOM 600 C MET A 42 -14.126 -27.411 9.716 1.00 0.00 C ATOM 601 O MET A 42 -14.443 -28.545 9.416 1.00 0.00 O ATOM 602 CB MET A 42 -15.536 -25.578 8.772 1.00 0.00 C ATOM 603 CG MET A 42 -16.647 -26.599 8.521 1.00 0.00 C ATOM 604 SD MET A 42 -17.387 -26.297 6.897 1.00 0.00 S ATOM 605 CE MET A 42 -18.437 -27.770 6.849 1.00 0.00 C ATOM 0 H MET A 42 -14.223 -27.807 7.206 1.00 0.00 H new ATOM 0 HA MET A 42 -13.386 -25.556 8.911 1.00 0.00 H new ATOM 0 HB2 MET A 42 -15.665 -25.118 9.752 1.00 0.00 H new ATOM 0 HB3 MET A 42 -15.590 -24.777 8.034 1.00 0.00 H new ATOM 0 HG2 MET A 42 -16.243 -27.610 8.566 1.00 0.00 H new ATOM 0 HG3 MET A 42 -17.407 -26.524 9.299 1.00 0.00 H new ATOM 0 HE1 MET A 42 -18.996 -27.788 5.914 1.00 0.00 H new ATOM 0 HE2 MET A 42 -17.815 -28.663 6.917 1.00 0.00 H new ATOM 0 HE3 MET A 42 -19.133 -27.748 7.688 1.00 0.00 H new ATOM 615 N GLU A 43 -13.730 -27.114 10.924 1.00 0.00 N ATOM 616 CA GLU A 43 -13.658 -28.175 11.968 1.00 0.00 C ATOM 617 C GLU A 43 -15.062 -28.703 12.259 1.00 0.00 C ATOM 618 O GLU A 43 -15.455 -29.751 11.783 1.00 0.00 O ATOM 619 CB GLU A 43 -13.057 -27.589 13.248 1.00 0.00 C ATOM 620 CG GLU A 43 -11.823 -28.398 13.648 1.00 0.00 C ATOM 621 CD GLU A 43 -10.567 -27.547 13.439 1.00 0.00 C ATOM 622 OE1 GLU A 43 -10.300 -27.189 12.304 1.00 0.00 O ATOM 623 OE2 GLU A 43 -9.895 -27.269 14.419 1.00 0.00 O ATOM 0 H GLU A 43 -13.453 -26.182 11.233 1.00 0.00 H new ATOM 0 HA GLU A 43 -13.031 -28.993 11.612 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.785 -26.545 13.090 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -13.794 -27.609 14.051 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.898 -28.705 14.691 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.762 -29.308 13.052 1.00 0.00 H new ATOM 630 N GLY A 44 -15.821 -27.987 13.040 1.00 0.00 N ATOM 631 CA GLY A 44 -17.201 -28.446 13.365 1.00 0.00 C ATOM 632 C GLY A 44 -17.151 -29.882 13.889 1.00 0.00 C ATOM 633 O GLY A 44 -16.370 -30.208 14.761 1.00 0.00 O ATOM 0 H GLY A 44 -15.546 -27.103 13.468 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -17.647 -27.790 14.113 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -17.832 -28.393 12.478 1.00 0.00 H new ATOM 637 N LEU A 45 -17.978 -30.745 13.363 1.00 0.00 N ATOM 638 CA LEU A 45 -17.977 -32.158 13.831 1.00 0.00 C ATOM 639 C LEU A 45 -18.132 -33.093 12.630 1.00 0.00 C ATOM 640 O LEU A 45 -18.989 -32.903 11.789 1.00 0.00 O ATOM 641 CB LEU A 45 -19.142 -32.373 14.799 1.00 0.00 C ATOM 642 CG LEU A 45 -18.760 -31.839 16.181 1.00 0.00 C ATOM 643 CD1 LEU A 45 -20.012 -31.736 17.054 1.00 0.00 C ATOM 644 CD2 LEU A 45 -17.757 -32.790 16.835 1.00 0.00 C ATOM 0 H LEU A 45 -18.654 -30.531 12.629 1.00 0.00 H new ATOM 0 HA LEU A 45 -17.037 -32.373 14.339 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.032 -31.862 14.433 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -19.386 -33.433 14.862 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.310 -30.852 16.077 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.739 -31.356 18.038 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.726 -31.057 16.588 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.465 -32.722 17.159 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -17.484 -32.410 17.820 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.206 -33.778 16.939 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -16.864 -32.861 16.214 1.00 0.00 H new ATOM 656 N SER A 46 -17.307 -34.100 12.540 1.00 0.00 N ATOM 657 CA SER A 46 -17.408 -35.046 11.392 1.00 0.00 C ATOM 658 C SER A 46 -17.882 -36.410 11.900 1.00 0.00 C ATOM 659 O SER A 46 -17.775 -37.408 11.216 1.00 0.00 O ATOM 660 CB SER A 46 -16.037 -35.195 10.730 1.00 0.00 C ATOM 661 OG SER A 46 -16.188 -35.822 9.464 1.00 0.00 O ATOM 0 H SER A 46 -16.568 -34.309 13.211 1.00 0.00 H new ATOM 0 HA SER A 46 -18.121 -34.660 10.663 1.00 0.00 H new ATOM 0 HB2 SER A 46 -15.571 -34.217 10.610 1.00 0.00 H new ATOM 0 HB3 SER A 46 -15.377 -35.787 11.365 1.00 0.00 H new ATOM 0 HG SER A 46 -16.777 -36.600 9.553 1.00 0.00 H new ATOM 667 N PHE A 47 -18.405 -36.458 13.095 1.00 0.00 N ATOM 668 CA PHE A 47 -18.886 -37.755 13.647 1.00 0.00 C ATOM 669 C PHE A 47 -20.160 -37.523 14.463 1.00 0.00 C ATOM 670 O PHE A 47 -20.146 -37.553 15.677 1.00 0.00 O ATOM 671 CB PHE A 47 -17.806 -38.354 14.550 1.00 0.00 C ATOM 672 CG PHE A 47 -17.711 -39.861 14.302 1.00 0.00 C ATOM 673 CD1 PHE A 47 -16.979 -40.352 13.239 1.00 0.00 C ATOM 674 CD2 PHE A 47 -18.359 -40.750 15.141 1.00 0.00 C ATOM 675 CE1 PHE A 47 -16.893 -41.712 13.017 1.00 0.00 C ATOM 676 CE2 PHE A 47 -18.274 -42.110 14.919 1.00 0.00 C ATOM 677 CZ PHE A 47 -17.541 -42.590 13.857 1.00 0.00 C ATOM 0 H PHE A 47 -18.520 -35.654 13.713 1.00 0.00 H new ATOM 0 HA PHE A 47 -19.100 -38.442 12.828 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -16.845 -37.880 14.349 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -18.044 -38.161 15.596 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -16.470 -39.667 12.577 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -18.935 -40.378 15.975 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -16.317 -42.087 12.184 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -18.783 -42.798 15.579 1.00 0.00 H new ATOM 0 HZ PHE A 47 -17.474 -43.654 13.683 1.00 0.00 H new ATOM 687 N ALA A 48 -21.264 -37.289 13.805 1.00 0.00 N ATOM 688 CA ALA A 48 -22.535 -37.055 14.544 1.00 0.00 C ATOM 689 C ALA A 48 -22.449 -35.729 15.302 1.00 0.00 C ATOM 690 O ALA A 48 -22.046 -35.752 16.453 1.00 0.00 O ATOM 691 CB ALA A 48 -22.767 -38.196 15.536 1.00 0.00 C ATOM 692 OXT ALA A 48 -22.788 -34.712 14.719 1.00 0.00 O ATOM 0 H ALA A 48 -21.339 -37.250 12.789 1.00 0.00 H new ATOM 0 HA ALA A 48 -23.363 -37.015 13.837 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -23.698 -38.024 16.077 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -22.830 -39.141 14.996 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -21.939 -38.237 16.243 1.00 0.00 H new TER 698 ALA A 48