USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 CYS N :NH3+ -159:sc= 0.055 (180deg=0.0112) USER MOD Single : A 3 SER OG : rot -78:sc= 1.41 USER MOD Single : A 4 LYS NZ :NH3+ -141:sc= -0.635 (180deg=-1.6) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.993 (180deg=-1.37) USER MOD Single : A 12 LYS NZ :NH3+ -117:sc= 0.372 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0894 F(o=-1.1,f=-0.089) USER MOD Single : A 28 GLN : amide:sc= -0.48 X(o=-0.48,f=-0.2) USER MOD Single : A 29 SER OG : rot 180:sc= -0.574 USER MOD Single : A 30 SER OG : rot -0:sc= 0.0649! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -131:sc= -0.638 (180deg=-2.43!) USER MOD Single : A 37 TYR OH : rot -15:sc= -1.16 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.638 -10.346 -0.947 1.00 0.00 N ATOM 2 CA CYS A 1 3.707 -9.184 -1.001 1.00 0.00 C ATOM 3 C CYS A 1 3.861 -8.347 0.268 1.00 0.00 C ATOM 4 O CYS A 1 3.818 -8.865 1.367 1.00 0.00 O ATOM 5 CB CYS A 1 2.265 -9.689 -1.088 1.00 0.00 C ATOM 6 SG CYS A 1 1.796 -10.425 0.501 1.00 0.00 S ATOM 0 H1 CYS A 1 4.803 -10.703 -1.910 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.542 -10.047 -0.529 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.219 -11.099 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 1 3.941 -8.577 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.593 -8.867 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.172 -10.426 -1.886 1.00 0.00 H new ATOM 13 N GLY A 2 4.038 -7.061 0.139 1.00 0.00 N ATOM 14 CA GLY A 2 4.190 -6.218 1.357 1.00 0.00 C ATOM 15 C GLY A 2 2.813 -5.755 1.846 1.00 0.00 C ATOM 16 O GLY A 2 2.141 -4.994 1.185 1.00 0.00 O ATOM 0 H GLY A 2 4.084 -6.561 -0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.693 -6.784 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.817 -5.354 1.136 1.00 0.00 H new ATOM 20 N SER A 3 2.397 -6.190 3.011 1.00 0.00 N ATOM 21 CA SER A 3 1.072 -5.753 3.549 1.00 0.00 C ATOM 22 C SER A 3 1.313 -4.545 4.457 1.00 0.00 C ATOM 23 O SER A 3 2.327 -3.886 4.345 1.00 0.00 O ATOM 24 CB SER A 3 0.430 -6.894 4.350 1.00 0.00 C ATOM 25 OG SER A 3 -0.254 -7.766 3.460 1.00 0.00 O ATOM 0 H SER A 3 2.918 -6.829 3.612 1.00 0.00 H new ATOM 0 HA SER A 3 0.398 -5.488 2.735 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.195 -7.443 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.264 -6.490 5.087 1.00 0.00 H new ATOM 0 HG SER A 3 -1.111 -7.366 3.205 1.00 0.00 H new ATOM 31 N LYS A 4 0.412 -4.227 5.349 1.00 0.00 N ATOM 32 CA LYS A 4 0.656 -3.048 6.225 1.00 0.00 C ATOM 33 C LYS A 4 2.085 -3.138 6.764 1.00 0.00 C ATOM 34 O LYS A 4 2.608 -4.218 6.945 1.00 0.00 O ATOM 35 CB LYS A 4 -0.344 -3.037 7.389 1.00 0.00 C ATOM 36 CG LYS A 4 -0.280 -1.686 8.122 1.00 0.00 C ATOM 37 CD LYS A 4 0.354 -1.858 9.503 1.00 0.00 C ATOM 38 CE LYS A 4 0.780 -0.483 10.028 1.00 0.00 C ATOM 39 NZ LYS A 4 1.649 -0.644 11.228 1.00 0.00 N ATOM 0 H LYS A 4 -0.465 -4.723 5.506 1.00 0.00 H new ATOM 0 HA LYS A 4 0.527 -2.128 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.353 -3.210 7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.118 -3.848 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.300 -0.974 7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.283 -1.273 8.224 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.356 -2.320 10.189 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.216 -2.522 9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.316 0.062 9.251 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.100 0.107 10.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.417 0.091 11.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.491 -1.582 11.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.647 -0.554 10.949 1.00 0.00 H new ATOM 53 N ARG A 5 2.729 -2.021 6.981 1.00 0.00 N ATOM 54 CA ARG A 5 4.134 -2.044 7.472 1.00 0.00 C ATOM 55 C ARG A 5 4.898 -3.184 6.774 1.00 0.00 C ATOM 56 O ARG A 5 5.116 -4.249 7.312 1.00 0.00 O ATOM 57 CB ARG A 5 4.159 -2.169 9.014 1.00 0.00 C ATOM 58 CG ARG A 5 3.972 -3.619 9.477 1.00 0.00 C ATOM 59 CD ARG A 5 3.659 -3.641 10.976 1.00 0.00 C ATOM 60 NE ARG A 5 4.809 -3.081 11.739 1.00 0.00 N ATOM 61 CZ ARG A 5 5.799 -3.854 12.091 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.800 -5.115 11.750 1.00 0.00 N ATOM 63 NH2 ARG A 5 6.792 -3.364 12.779 1.00 0.00 N ATOM 0 H ARG A 5 2.338 -1.090 6.838 1.00 0.00 H new ATOM 0 HA ARG A 5 4.635 -1.108 7.224 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.107 -1.787 9.393 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.371 -1.548 9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.162 -4.088 8.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.875 -4.196 9.275 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.759 -3.060 11.178 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.458 -4.662 11.300 1.00 0.00 H new ATOM 0 HE ARG A 5 4.822 -2.092 11.987 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.026 -5.497 11.207 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.575 -5.717 12.026 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.794 -2.378 13.041 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.567 -3.966 13.055 1.00 0.00 H new ATOM 77 N ALA A 6 5.298 -2.942 5.549 1.00 0.00 N ATOM 78 CA ALA A 6 6.044 -3.973 4.759 1.00 0.00 C ATOM 79 C ALA A 6 6.382 -3.404 3.377 1.00 0.00 C ATOM 80 O ALA A 6 5.527 -2.925 2.659 1.00 0.00 O ATOM 81 CB ALA A 6 5.182 -5.227 4.576 1.00 0.00 C ATOM 0 H ALA A 6 5.137 -2.063 5.057 1.00 0.00 H new ATOM 0 HA ALA A 6 6.956 -4.235 5.295 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.736 -5.968 4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.929 -5.641 5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.267 -4.965 4.045 1.00 0.00 H new ATOM 87 N TRP A 7 7.638 -3.441 3.016 1.00 0.00 N ATOM 88 CA TRP A 7 8.079 -2.890 1.699 1.00 0.00 C ATOM 89 C TRP A 7 7.145 -3.326 0.558 1.00 0.00 C ATOM 90 O TRP A 7 6.793 -4.480 0.431 1.00 0.00 O ATOM 91 CB TRP A 7 9.501 -3.373 1.409 1.00 0.00 C ATOM 92 CG TRP A 7 9.937 -2.863 0.075 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.323 -1.593 -0.188 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.049 -3.594 -1.181 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.654 -1.494 -1.529 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.502 -2.703 -2.183 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.797 -4.929 -1.543 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.698 -3.127 -3.500 1.00 0.00 C ATOM 99 CZ3 TRP A 7 9.997 -5.358 -2.865 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.446 -4.458 -3.841 1.00 0.00 C ATOM 0 H TRP A 7 8.387 -3.835 3.585 1.00 0.00 H new ATOM 0 HA TRP A 7 8.049 -1.802 1.755 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.181 -3.022 2.185 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.537 -4.462 1.423 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.366 -0.788 0.531 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.971 -0.635 -1.979 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.447 -5.629 -0.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.042 -2.430 -4.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.804 -6.387 -3.131 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.597 -4.793 -4.856 1.00 0.00 H new ATOM 111 N CYS A 8 6.770 -2.393 -0.284 1.00 0.00 N ATOM 112 CA CYS A 8 5.879 -2.705 -1.453 1.00 0.00 C ATOM 113 C CYS A 8 6.592 -2.249 -2.736 1.00 0.00 C ATOM 114 O CYS A 8 7.147 -1.171 -2.798 1.00 0.00 O ATOM 115 CB CYS A 8 4.541 -1.944 -1.291 1.00 0.00 C ATOM 116 SG CYS A 8 3.887 -1.448 -2.903 1.00 0.00 S ATOM 0 H CYS A 8 7.046 -1.414 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 8 5.672 -3.774 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.817 -2.577 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.692 -1.063 -0.667 1.00 0.00 H new ATOM 121 N LYS A 9 6.568 -3.056 -3.762 1.00 0.00 N ATOM 122 CA LYS A 9 7.232 -2.667 -5.045 1.00 0.00 C ATOM 123 C LYS A 9 6.264 -1.774 -5.826 1.00 0.00 C ATOM 124 O LYS A 9 6.644 -0.773 -6.400 1.00 0.00 O ATOM 125 CB LYS A 9 7.551 -3.943 -5.839 1.00 0.00 C ATOM 126 CG LYS A 9 7.837 -3.627 -7.311 1.00 0.00 C ATOM 127 CD LYS A 9 8.097 -4.936 -8.068 1.00 0.00 C ATOM 128 CE LYS A 9 8.383 -4.636 -9.546 1.00 0.00 C ATOM 129 NZ LYS A 9 7.101 -4.647 -10.311 1.00 0.00 N ATOM 0 H LYS A 9 6.117 -3.971 -3.770 1.00 0.00 H new ATOM 0 HA LYS A 9 8.160 -2.125 -4.864 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.414 -4.442 -5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.712 -4.636 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.992 -3.099 -7.753 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.702 -2.968 -7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.943 -5.461 -7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.232 -5.594 -7.982 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.869 -3.666 -9.644 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.069 -5.379 -9.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.293 -4.444 -11.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.654 -5.582 -10.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.461 -3.922 -9.927 1.00 0.00 H new ATOM 143 N GLU A 10 5.013 -2.123 -5.814 1.00 0.00 N ATOM 144 CA GLU A 10 3.981 -1.306 -6.508 1.00 0.00 C ATOM 145 C GLU A 10 2.642 -1.596 -5.862 1.00 0.00 C ATOM 146 O GLU A 10 2.540 -2.387 -4.950 1.00 0.00 O ATOM 147 CB GLU A 10 3.934 -1.637 -8.003 1.00 0.00 C ATOM 148 CG GLU A 10 2.732 -0.960 -8.670 1.00 0.00 C ATOM 149 CD GLU A 10 2.839 -1.085 -10.191 1.00 0.00 C ATOM 150 OE1 GLU A 10 3.629 -1.896 -10.646 1.00 0.00 O ATOM 151 OE2 GLU A 10 2.130 -0.366 -10.875 1.00 0.00 O ATOM 0 H GLU A 10 4.654 -2.954 -5.345 1.00 0.00 H new ATOM 0 HA GLU A 10 4.226 -0.248 -6.416 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.856 -1.308 -8.483 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.872 -2.717 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.807 -1.420 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.692 0.091 -8.385 1.00 0.00 H new ATOM 158 N LYS A 11 1.618 -0.972 -6.324 1.00 0.00 N ATOM 159 CA LYS A 11 0.282 -1.220 -5.719 1.00 0.00 C ATOM 160 C LYS A 11 -0.051 -2.709 -5.847 1.00 0.00 C ATOM 161 O LYS A 11 -0.532 -3.329 -4.921 1.00 0.00 O ATOM 162 CB LYS A 11 -0.787 -0.389 -6.440 1.00 0.00 C ATOM 163 CG LYS A 11 -2.131 -0.563 -5.721 1.00 0.00 C ATOM 164 CD LYS A 11 -3.200 0.334 -6.369 1.00 0.00 C ATOM 165 CE LYS A 11 -4.117 -0.510 -7.259 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.287 -1.429 -8.093 1.00 0.00 N ATOM 0 H LYS A 11 1.636 -0.301 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 11 0.300 -0.931 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.501 0.663 -6.452 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.873 -0.707 -7.479 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.444 -1.606 -5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.023 -0.309 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.786 0.832 -5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.722 1.115 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.810 -1.084 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.718 0.137 -7.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.861 -1.801 -8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.473 -0.909 -8.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.948 -2.218 -7.507 1.00 0.00 H new ATOM 180 N LYS A 12 0.200 -3.283 -6.990 1.00 0.00 N ATOM 181 CA LYS A 12 -0.106 -4.729 -7.190 1.00 0.00 C ATOM 182 C LYS A 12 0.851 -5.606 -6.357 1.00 0.00 C ATOM 183 O LYS A 12 0.462 -6.632 -5.836 1.00 0.00 O ATOM 184 CB LYS A 12 0.025 -5.068 -8.684 1.00 0.00 C ATOM 185 CG LYS A 12 -0.901 -6.244 -9.047 1.00 0.00 C ATOM 186 CD LYS A 12 -0.182 -7.581 -8.817 1.00 0.00 C ATOM 187 CE LYS A 12 -1.210 -8.679 -8.515 1.00 0.00 C ATOM 188 NZ LYS A 12 -1.407 -8.775 -7.041 1.00 0.00 N ATOM 0 H LYS A 12 0.606 -2.812 -7.799 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.124 -4.931 -6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.230 -4.196 -9.286 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.059 -5.324 -8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.807 -6.202 -8.442 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.210 -6.164 -10.089 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.400 -7.848 -9.699 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.520 -7.489 -7.988 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.156 -8.453 -9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.866 -9.635 -8.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.105 -9.714 -6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.841 -8.043 -6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.413 -8.636 -6.815 1.00 0.00 H new ATOM 202 N ASP A 13 2.102 -5.231 -6.248 1.00 0.00 N ATOM 203 CA ASP A 13 3.071 -6.076 -5.474 1.00 0.00 C ATOM 204 C ASP A 13 2.623 -6.212 -4.022 1.00 0.00 C ATOM 205 O ASP A 13 2.998 -7.140 -3.336 1.00 0.00 O ATOM 206 CB ASP A 13 4.458 -5.437 -5.481 1.00 0.00 C ATOM 207 CG ASP A 13 5.517 -6.523 -5.255 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.528 -7.478 -6.013 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.306 -6.374 -4.334 1.00 0.00 O ATOM 0 H ASP A 13 2.494 -4.383 -6.657 1.00 0.00 H new ATOM 0 HA ASP A 13 3.105 -7.057 -5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.634 -4.933 -6.431 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.526 -4.679 -4.701 1.00 0.00 H new ATOM 214 N CYS A 14 1.842 -5.295 -3.538 1.00 0.00 N ATOM 215 CA CYS A 14 1.404 -5.379 -2.122 1.00 0.00 C ATOM 216 C CYS A 14 0.265 -6.382 -2.019 1.00 0.00 C ATOM 217 O CYS A 14 -0.551 -6.504 -2.908 1.00 0.00 O ATOM 218 CB CYS A 14 0.946 -3.995 -1.676 1.00 0.00 C ATOM 219 SG CYS A 14 0.117 -4.070 -0.084 1.00 0.00 S ATOM 0 H CYS A 14 1.488 -4.493 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 14 2.220 -5.709 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.805 -3.328 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.271 -3.574 -2.421 1.00 0.00 H new ATOM 224 N CYS A 15 0.231 -7.132 -0.955 1.00 0.00 N ATOM 225 CA CYS A 15 -0.819 -8.161 -0.814 1.00 0.00 C ATOM 226 C CYS A 15 -2.180 -7.530 -1.052 1.00 0.00 C ATOM 227 O CYS A 15 -2.577 -6.593 -0.388 1.00 0.00 O ATOM 228 CB CYS A 15 -0.738 -8.774 0.586 1.00 0.00 C ATOM 229 SG CYS A 15 -0.221 -10.505 0.454 1.00 0.00 S ATOM 0 H CYS A 15 0.889 -7.072 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.672 -8.951 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.029 -8.217 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.707 -8.709 1.080 1.00 0.00 H new ATOM 234 N CYS A 16 -2.895 -8.043 -2.011 1.00 0.00 N ATOM 235 CA CYS A 16 -4.237 -7.494 -2.321 1.00 0.00 C ATOM 236 C CYS A 16 -4.948 -7.108 -1.015 1.00 0.00 C ATOM 237 O CYS A 16 -4.893 -7.821 -0.032 1.00 0.00 O ATOM 238 CB CYS A 16 -5.044 -8.560 -3.065 1.00 0.00 C ATOM 239 SG CYS A 16 -6.169 -7.764 -4.235 1.00 0.00 S ATOM 0 H CYS A 16 -2.603 -8.825 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.144 -6.605 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.372 -9.236 -3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.609 -9.164 -2.355 1.00 0.00 H new ATOM 244 N GLY A 17 -5.607 -5.979 -1.000 1.00 0.00 N ATOM 245 CA GLY A 17 -6.316 -5.538 0.238 1.00 0.00 C ATOM 246 C GLY A 17 -5.486 -4.484 0.979 1.00 0.00 C ATOM 247 O GLY A 17 -5.980 -3.810 1.861 1.00 0.00 O ATOM 0 H GLY A 17 -5.685 -5.342 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.292 -5.127 -0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.493 -6.394 0.888 1.00 0.00 H new ATOM 251 N TYR A 18 -4.233 -4.332 0.637 1.00 0.00 N ATOM 252 CA TYR A 18 -3.385 -3.319 1.336 1.00 0.00 C ATOM 253 C TYR A 18 -3.036 -2.169 0.384 1.00 0.00 C ATOM 254 O TYR A 18 -2.960 -2.342 -0.816 1.00 0.00 O ATOM 255 CB TYR A 18 -2.114 -3.997 1.838 1.00 0.00 C ATOM 256 CG TYR A 18 -2.443 -4.838 3.040 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.453 -4.252 4.305 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.744 -6.192 2.886 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.767 -5.024 5.427 1.00 0.00 C ATOM 260 CE2 TYR A 18 -3.056 -6.968 4.009 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.068 -6.381 5.281 1.00 0.00 C ATOM 262 OH TYR A 18 -3.379 -7.138 6.393 1.00 0.00 O ATOM 0 H TYR A 18 -3.761 -4.864 -0.094 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.934 -2.905 2.181 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.684 -4.618 1.052 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.366 -3.248 2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.219 -3.204 4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.736 -6.640 1.903 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.777 -4.572 6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.287 -8.017 3.895 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.564 -8.061 6.119 1.00 0.00 H new ATOM 272 N ASN A 19 -2.844 -0.985 0.919 1.00 0.00 N ATOM 273 CA ASN A 19 -2.521 0.200 0.058 1.00 0.00 C ATOM 274 C ASN A 19 -1.008 0.436 0.041 1.00 0.00 C ATOM 275 O ASN A 19 -0.374 0.454 1.071 1.00 0.00 O ATOM 276 CB ASN A 19 -3.224 1.429 0.646 1.00 0.00 C ATOM 277 CG ASN A 19 -2.599 2.718 0.107 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.724 3.029 -1.062 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.917 3.482 0.918 1.00 0.00 N ATOM 0 H ASN A 19 -2.897 -0.788 1.918 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.860 0.021 -0.963 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.285 1.401 0.397 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.151 1.410 1.733 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.489 4.340 0.571 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.813 3.220 1.898 1.00 0.00 H new ATOM 286 N CYS A 20 -0.426 0.627 -1.122 1.00 0.00 N ATOM 287 CA CYS A 20 1.038 0.863 -1.206 1.00 0.00 C ATOM 288 C CYS A 20 1.336 2.348 -1.013 1.00 0.00 C ATOM 289 O CYS A 20 0.604 3.206 -1.468 1.00 0.00 O ATOM 290 CB CYS A 20 1.516 0.434 -2.593 1.00 0.00 C ATOM 291 SG CYS A 20 1.888 -1.330 -2.612 1.00 0.00 S ATOM 0 H CYS A 20 -0.913 0.628 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 20 1.549 0.293 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.749 0.658 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.404 1.002 -2.871 1.00 0.00 H new ATOM 296 N VAL A 21 2.416 2.657 -0.346 1.00 0.00 N ATOM 297 CA VAL A 21 2.781 4.084 -0.122 1.00 0.00 C ATOM 298 C VAL A 21 4.276 4.247 -0.417 1.00 0.00 C ATOM 299 O VAL A 21 5.061 3.367 -0.133 1.00 0.00 O ATOM 300 CB VAL A 21 2.467 4.469 1.341 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.709 4.305 2.232 1.00 0.00 C ATOM 302 CG2 VAL A 21 1.985 5.923 1.403 1.00 0.00 C ATOM 0 H VAL A 21 3.063 1.978 0.055 1.00 0.00 H new ATOM 0 HA VAL A 21 2.208 4.739 -0.779 1.00 0.00 H new ATOM 0 HB VAL A 21 1.685 3.804 1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.461 4.582 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.040 3.267 2.207 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.508 4.949 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.765 6.190 2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.763 6.581 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.084 6.034 0.800 1.00 0.00 H new ATOM 312 N TYR A 22 4.679 5.350 -0.983 1.00 0.00 N ATOM 313 CA TYR A 22 6.132 5.544 -1.281 1.00 0.00 C ATOM 314 C TYR A 22 6.687 6.619 -0.342 1.00 0.00 C ATOM 315 O TYR A 22 6.348 7.779 -0.454 1.00 0.00 O ATOM 316 CB TYR A 22 6.291 6.004 -2.737 1.00 0.00 C ATOM 317 CG TYR A 22 7.668 5.648 -3.275 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.767 5.473 -2.413 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.844 5.498 -4.657 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.024 5.152 -2.935 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.104 5.176 -5.174 1.00 0.00 C ATOM 322 CZ TYR A 22 10.193 5.005 -4.313 1.00 0.00 C ATOM 323 OH TYR A 22 11.433 4.691 -4.825 1.00 0.00 O ATOM 0 H TYR A 22 4.072 6.124 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 22 6.674 4.609 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.524 5.538 -3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.140 7.082 -2.800 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.639 5.587 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.006 5.631 -5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.865 5.018 -2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.236 5.059 -6.240 1.00 0.00 H new ATOM 0 HH TYR A 22 11.377 4.624 -5.801 1.00 0.00 H new ATOM 333 N ALA A 23 7.548 6.254 0.579 1.00 0.00 N ATOM 334 CA ALA A 23 8.112 7.283 1.499 1.00 0.00 C ATOM 335 C ALA A 23 9.381 7.867 0.884 1.00 0.00 C ATOM 336 O ALA A 23 10.461 7.341 1.055 1.00 0.00 O ATOM 337 CB ALA A 23 8.457 6.654 2.850 1.00 0.00 C ATOM 0 H ALA A 23 7.879 5.301 0.730 1.00 0.00 H new ATOM 0 HA ALA A 23 7.371 8.068 1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.868 7.416 3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.556 6.233 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.194 5.864 2.706 1.00 0.00 H new ATOM 343 N TRP A 24 9.260 8.948 0.173 1.00 0.00 N ATOM 344 CA TRP A 24 10.462 9.565 -0.448 1.00 0.00 C ATOM 345 C TRP A 24 11.524 9.819 0.636 1.00 0.00 C ATOM 346 O TRP A 24 12.704 9.654 0.400 1.00 0.00 O ATOM 347 CB TRP A 24 10.054 10.879 -1.133 1.00 0.00 C ATOM 348 CG TRP A 24 10.905 12.005 -0.641 1.00 0.00 C ATOM 349 CD1 TRP A 24 10.797 12.576 0.577 1.00 0.00 C ATOM 350 CD2 TRP A 24 11.984 12.702 -1.327 1.00 0.00 C ATOM 351 NE1 TRP A 24 11.746 13.579 0.689 1.00 0.00 N ATOM 352 CE2 TRP A 24 12.501 13.695 -0.462 1.00 0.00 C ATOM 353 CE3 TRP A 24 12.559 12.569 -2.604 1.00 0.00 C ATOM 354 CZ2 TRP A 24 13.553 14.526 -0.851 1.00 0.00 C ATOM 355 CZ3 TRP A 24 13.616 13.404 -2.999 1.00 0.00 C ATOM 356 CH2 TRP A 24 14.113 14.380 -2.124 1.00 0.00 C ATOM 0 H TRP A 24 8.381 9.433 -0.006 1.00 0.00 H new ATOM 0 HA TRP A 24 10.886 8.896 -1.196 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.157 10.781 -2.214 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.004 11.092 -0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 24 10.086 12.296 1.340 1.00 0.00 H new ATOM 0 HE1 TRP A 24 11.872 14.160 1.518 1.00 0.00 H new ATOM 0 HE3 TRP A 24 12.185 11.819 -3.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 13.932 15.277 -0.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 14.049 13.294 -3.982 1.00 0.00 H new ATOM 0 HH2 TRP A 24 14.928 15.018 -2.433 1.00 0.00 H new ATOM 367 N TYR A 25 11.123 10.223 1.816 1.00 0.00 N ATOM 368 CA TYR A 25 12.133 10.485 2.888 1.00 0.00 C ATOM 369 C TYR A 25 12.902 9.193 3.172 1.00 0.00 C ATOM 370 O TYR A 25 14.113 9.188 3.248 1.00 0.00 O ATOM 371 CB TYR A 25 11.455 10.984 4.184 1.00 0.00 C ATOM 372 CG TYR A 25 9.950 10.930 4.056 1.00 0.00 C ATOM 373 CD1 TYR A 25 9.270 9.738 4.324 1.00 0.00 C ATOM 374 CD2 TYR A 25 9.235 12.072 3.676 1.00 0.00 C ATOM 375 CE1 TYR A 25 7.875 9.687 4.211 1.00 0.00 C ATOM 376 CE2 TYR A 25 7.841 12.022 3.562 1.00 0.00 C ATOM 377 CZ TYR A 25 7.160 10.829 3.828 1.00 0.00 C ATOM 378 OH TYR A 25 5.787 10.778 3.715 1.00 0.00 O ATOM 0 H TYR A 25 10.151 10.381 2.082 1.00 0.00 H new ATOM 0 HA TYR A 25 12.815 11.263 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 25 11.775 10.371 5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.770 12.006 4.395 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.821 8.857 4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.760 12.993 3.470 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.350 8.766 4.419 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.291 12.904 3.269 1.00 0.00 H new ATOM 0 HH TYR A 25 5.448 11.656 3.441 1.00 0.00 H new ATOM 388 N ASN A 26 12.210 8.094 3.319 1.00 0.00 N ATOM 389 CA ASN A 26 12.912 6.808 3.585 1.00 0.00 C ATOM 390 C ASN A 26 13.178 6.108 2.254 1.00 0.00 C ATOM 391 O ASN A 26 13.848 5.099 2.193 1.00 0.00 O ATOM 392 CB ASN A 26 12.027 5.911 4.455 1.00 0.00 C ATOM 393 CG ASN A 26 11.787 6.577 5.809 1.00 0.00 C ATOM 394 OD1 ASN A 26 12.722 6.951 6.490 1.00 0.00 O ATOM 395 ND2 ASN A 26 10.563 6.750 6.227 1.00 0.00 N ATOM 0 H ASN A 26 11.193 8.033 3.266 1.00 0.00 H new ATOM 0 HA ASN A 26 13.852 7.002 4.102 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.076 5.729 3.955 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.504 4.941 4.596 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.390 7.200 7.126 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.779 6.436 5.655 1.00 0.00 H new ATOM 402 N GLN A 27 12.656 6.643 1.186 1.00 0.00 N ATOM 403 CA GLN A 27 12.867 6.017 -0.150 1.00 0.00 C ATOM 404 C GLN A 27 12.331 4.582 -0.132 1.00 0.00 C ATOM 405 O GLN A 27 12.498 3.836 -1.078 1.00 0.00 O ATOM 406 CB GLN A 27 14.366 6.008 -0.483 1.00 0.00 C ATOM 407 CG GLN A 27 14.578 6.508 -1.915 1.00 0.00 C ATOM 408 CD GLN A 27 14.421 8.030 -1.947 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.240 8.547 -2.157 1.00 0.00 O flip ATOM 410 NE2 GLN A 27 15.377 8.754 -1.765 1.00 0.00 N flip ATOM 0 H GLN A 27 12.089 7.491 1.181 1.00 0.00 H new ATOM 0 HA GLN A 27 12.335 6.591 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.908 6.642 0.218 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.766 5.000 -0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.570 6.226 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 27 13.856 6.042 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.299 8.350 -1.601 1.00 0.00 H new ATOM 0 HE22 GLN A 27 15.259 9.767 -1.776 1.00 0.00 H new ATOM 419 N GLN A 28 11.686 4.188 0.936 1.00 0.00 N ATOM 420 CA GLN A 28 11.136 2.802 1.018 1.00 0.00 C ATOM 421 C GLN A 28 9.612 2.858 0.952 1.00 0.00 C ATOM 422 O GLN A 28 8.984 3.689 1.579 1.00 0.00 O ATOM 423 CB GLN A 28 11.549 2.162 2.346 1.00 0.00 C ATOM 424 CG GLN A 28 13.065 1.959 2.380 1.00 0.00 C ATOM 425 CD GLN A 28 13.469 0.925 1.330 1.00 0.00 C ATOM 426 OE1 GLN A 28 14.363 1.161 0.543 1.00 0.00 O ATOM 427 NE2 GLN A 28 12.846 -0.219 1.286 1.00 0.00 N ATOM 0 H GLN A 28 11.516 4.769 1.757 1.00 0.00 H new ATOM 0 HA GLN A 28 11.525 2.212 0.188 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.240 2.797 3.177 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.043 1.205 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.573 2.904 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.375 1.626 3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.095 -0.417 1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.109 -0.917 0.590 1.00 0.00 H new ATOM 436 N SER A 29 9.005 1.977 0.206 1.00 0.00 N ATOM 437 CA SER A 29 7.519 1.982 0.126 1.00 0.00 C ATOM 438 C SER A 29 6.977 1.002 1.162 1.00 0.00 C ATOM 439 O SER A 29 7.561 -0.026 1.410 1.00 0.00 O ATOM 440 CB SER A 29 7.064 1.558 -1.269 1.00 0.00 C ATOM 441 OG SER A 29 7.271 2.629 -2.179 1.00 0.00 O ATOM 0 H SER A 29 9.471 1.258 -0.348 1.00 0.00 H new ATOM 0 HA SER A 29 7.143 2.986 0.322 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.620 0.678 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.010 1.280 -1.251 1.00 0.00 H new ATOM 0 HG SER A 29 6.981 2.358 -3.075 1.00 0.00 H new ATOM 447 N SER A 30 5.862 1.310 1.761 1.00 0.00 N ATOM 448 CA SER A 30 5.284 0.403 2.775 1.00 0.00 C ATOM 449 C SER A 30 3.759 0.403 2.660 1.00 0.00 C ATOM 450 O SER A 30 3.127 1.441 2.659 1.00 0.00 O ATOM 451 CB SER A 30 5.692 0.877 4.170 1.00 0.00 C ATOM 452 OG SER A 30 4.818 1.921 4.581 1.00 0.00 O ATOM 0 H SER A 30 5.326 2.160 1.586 1.00 0.00 H new ATOM 0 HA SER A 30 5.655 -0.608 2.609 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.647 0.049 4.877 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.723 1.231 4.160 1.00 0.00 H new ATOM 0 HG SER A 30 4.162 2.096 3.874 1.00 0.00 H new ATOM 458 N CYS A 31 3.164 -0.754 2.560 1.00 0.00 N ATOM 459 CA CYS A 31 1.684 -0.820 2.444 1.00 0.00 C ATOM 460 C CYS A 31 1.024 -0.415 3.762 1.00 0.00 C ATOM 461 O CYS A 31 1.645 -0.420 4.807 1.00 0.00 O ATOM 462 CB CYS A 31 1.258 -2.235 2.038 1.00 0.00 C ATOM 463 SG CYS A 31 0.216 -2.158 0.560 1.00 0.00 S ATOM 0 H CYS A 31 3.641 -1.656 2.554 1.00 0.00 H new ATOM 0 HA CYS A 31 1.358 -0.120 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.138 -2.848 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.713 -2.710 2.854 1.00 0.00 H new ATOM 468 N GLU A 32 -0.232 -0.046 3.713 1.00 0.00 N ATOM 469 CA GLU A 32 -0.941 0.373 4.955 1.00 0.00 C ATOM 470 C GLU A 32 -2.417 -0.080 4.871 1.00 0.00 C ATOM 471 O GLU A 32 -3.059 0.175 3.850 1.00 0.00 O ATOM 472 CB GLU A 32 -0.838 1.893 5.113 1.00 0.00 C ATOM 473 CG GLU A 32 0.613 2.285 5.381 1.00 0.00 C ATOM 474 CD GLU A 32 0.736 3.808 5.473 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.278 4.474 5.364 1.00 0.00 O ATOM 476 OE2 GLU A 32 1.847 4.283 5.646 1.00 0.00 O ATOM 0 H GLU A 32 -0.796 -0.018 2.863 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.483 -0.092 5.828 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.198 2.387 4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.473 2.227 5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.956 1.828 6.309 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.253 1.908 4.584 1.00 0.00 H new ATOM 483 N ARG A 33 -2.970 -0.519 5.941 1.00 0.00 N ATOM 484 CA ARG A 33 -4.413 -0.872 5.929 1.00 0.00 C ATOM 485 C ARG A 33 -5.222 0.423 5.812 1.00 0.00 C ATOM 486 O ARG A 33 -5.020 1.357 6.562 1.00 0.00 O ATOM 487 CB ARG A 33 -4.767 -1.665 7.211 1.00 0.00 C ATOM 488 CG ARG A 33 -5.311 -0.756 8.330 1.00 0.00 C ATOM 489 CD ARG A 33 -4.145 -0.143 9.107 1.00 0.00 C ATOM 490 NE ARG A 33 -3.603 -1.158 10.056 1.00 0.00 N ATOM 491 CZ ARG A 33 -2.740 -0.804 10.967 1.00 0.00 C ATOM 492 NH1 ARG A 33 -2.349 0.436 11.046 1.00 0.00 N ATOM 493 NH2 ARG A 33 -2.269 -1.692 11.803 1.00 0.00 N ATOM 0 H ARG A 33 -2.494 -0.654 6.833 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.653 -1.511 5.079 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.509 -2.426 6.971 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.880 -2.187 7.569 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.931 0.032 7.903 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.947 -1.332 9.003 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.365 0.183 8.419 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.479 0.740 9.652 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.908 -2.129 9.992 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.718 1.130 10.395 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.674 0.713 11.759 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.577 -2.663 11.743 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.594 -1.414 12.515 1.00 0.00 H new ATOM 507 N LYS A 34 -6.136 0.495 4.886 1.00 0.00 N ATOM 508 CA LYS A 34 -6.948 1.725 4.740 1.00 0.00 C ATOM 509 C LYS A 34 -8.255 1.402 4.008 1.00 0.00 C ATOM 510 O LYS A 34 -8.832 2.244 3.349 1.00 0.00 O ATOM 511 CB LYS A 34 -6.183 2.806 3.964 1.00 0.00 C ATOM 512 CG LYS A 34 -4.987 3.316 4.783 1.00 0.00 C ATOM 513 CD LYS A 34 -4.400 4.550 4.099 1.00 0.00 C ATOM 514 CE LYS A 34 -3.268 5.111 4.960 1.00 0.00 C ATOM 515 NZ LYS A 34 -2.690 6.318 4.303 1.00 0.00 N ATOM 0 H LYS A 34 -6.353 -0.250 4.224 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.167 2.105 5.738 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.834 2.401 3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.851 3.635 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.304 3.563 5.796 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.229 2.537 4.867 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.025 4.288 3.110 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.174 5.305 3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.644 5.369 5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.495 4.355 5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.920 6.698 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.316 6.059 3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.430 7.041 4.192 1.00 0.00 H new ATOM 529 N TRP A 35 -8.721 0.185 4.113 1.00 0.00 N ATOM 530 CA TRP A 35 -9.992 -0.210 3.423 1.00 0.00 C ATOM 531 C TRP A 35 -11.044 -0.602 4.462 1.00 0.00 C ATOM 532 O TRP A 35 -12.158 -0.952 4.133 1.00 0.00 O ATOM 533 CB TRP A 35 -9.707 -1.413 2.537 1.00 0.00 C ATOM 534 CG TRP A 35 -8.932 -0.972 1.337 1.00 0.00 C ATOM 535 CD1 TRP A 35 -7.581 -0.958 1.247 1.00 0.00 C ATOM 536 CD2 TRP A 35 -9.435 -0.489 0.055 1.00 0.00 C ATOM 537 NE1 TRP A 35 -7.224 -0.484 -0.030 1.00 0.00 N ATOM 538 CE2 TRP A 35 -8.330 -0.184 -0.774 1.00 0.00 C ATOM 539 CE3 TRP A 35 -10.726 -0.284 -0.462 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -8.499 0.306 -2.069 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -10.900 0.210 -1.768 1.00 0.00 C ATOM 542 CH2 TRP A 35 -9.788 0.504 -2.567 1.00 0.00 C ATOM 0 H TRP A 35 -8.275 -0.559 4.650 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.362 0.626 2.829 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.143 -2.163 3.093 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -10.642 -1.881 2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -6.893 -1.259 2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -6.264 -0.378 -0.357 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -11.590 -0.507 0.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -7.639 0.531 -2.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -11.896 0.363 -2.156 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.928 0.884 -3.568 1.00 0.00 H new ATOM 553 N LYS A 36 -10.681 -0.562 5.706 1.00 0.00 N ATOM 554 CA LYS A 36 -11.635 -0.954 6.783 1.00 0.00 C ATOM 555 C LYS A 36 -12.955 -0.199 6.607 1.00 0.00 C ATOM 556 O LYS A 36 -13.946 -0.514 7.234 1.00 0.00 O ATOM 557 CB LYS A 36 -11.009 -0.613 8.144 1.00 0.00 C ATOM 558 CG LYS A 36 -11.017 -1.850 9.053 1.00 0.00 C ATOM 559 CD LYS A 36 -9.923 -2.831 8.606 1.00 0.00 C ATOM 560 CE LYS A 36 -8.541 -2.181 8.753 1.00 0.00 C ATOM 561 NZ LYS A 36 -7.526 -3.223 9.071 1.00 0.00 N ATOM 0 H LYS A 36 -9.758 -0.273 6.031 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.837 -2.024 6.730 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.987 -0.261 8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.564 0.198 8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.851 -1.553 10.088 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.992 -2.336 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.972 -3.740 9.205 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.088 -3.124 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.271 -1.666 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.564 -1.430 9.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.955 -2.915 9.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.006 -4.116 9.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.907 -3.367 8.248 1.00 0.00 H new ATOM 575 N TYR A 37 -12.976 0.776 5.747 1.00 0.00 N ATOM 576 CA TYR A 37 -14.239 1.541 5.509 1.00 0.00 C ATOM 577 C TYR A 37 -14.730 1.252 4.085 1.00 0.00 C ATOM 578 O TYR A 37 -15.179 2.129 3.377 1.00 0.00 O ATOM 579 CB TYR A 37 -13.988 3.049 5.692 1.00 0.00 C ATOM 580 CG TYR A 37 -12.507 3.337 5.621 1.00 0.00 C ATOM 581 CD1 TYR A 37 -11.692 3.085 6.730 1.00 0.00 C ATOM 582 CD2 TYR A 37 -11.951 3.858 4.447 1.00 0.00 C ATOM 583 CE1 TYR A 37 -10.320 3.352 6.664 1.00 0.00 C ATOM 584 CE2 TYR A 37 -10.578 4.125 4.381 1.00 0.00 C ATOM 585 CZ TYR A 37 -9.762 3.872 5.490 1.00 0.00 C ATOM 586 OH TYR A 37 -8.407 4.133 5.429 1.00 0.00 O ATOM 0 H TYR A 37 -12.174 1.081 5.195 1.00 0.00 H new ATOM 0 HA TYR A 37 -14.998 1.232 6.228 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -14.514 3.610 4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -14.386 3.379 6.652 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -12.122 2.685 7.636 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -12.581 4.054 3.592 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.691 3.157 7.520 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.149 4.526 3.475 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.033 4.133 6.335 1.00 0.00 H new ATOM 596 N LEU A 38 -14.650 0.016 3.664 1.00 0.00 N ATOM 597 CA LEU A 38 -15.108 -0.348 2.305 1.00 0.00 C ATOM 598 C LEU A 38 -15.707 -1.759 2.350 1.00 0.00 C ATOM 599 O LEU A 38 -15.362 -2.558 3.196 1.00 0.00 O ATOM 600 CB LEU A 38 -13.906 -0.305 1.333 1.00 0.00 C ATOM 601 CG LEU A 38 -14.253 0.379 -0.013 1.00 0.00 C ATOM 602 CD1 LEU A 38 -14.935 -0.615 -0.958 1.00 0.00 C ATOM 603 CD2 LEU A 38 -15.165 1.594 0.202 1.00 0.00 C ATOM 0 H LEU A 38 -14.282 -0.759 4.215 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.865 0.355 1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -13.081 0.228 1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.561 -1.321 1.142 1.00 0.00 H new ATOM 0 HG LEU A 38 -13.320 0.721 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -15.172 -0.118 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -14.265 -1.454 -1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -15.854 -0.981 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.392 2.054 -0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.092 1.274 0.678 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -14.661 2.319 0.841 1.00 0.00 H new ATOM 615 N PHE A 39 -16.608 -2.069 1.455 1.00 0.00 N ATOM 616 CA PHE A 39 -17.225 -3.426 1.461 1.00 0.00 C ATOM 617 C PHE A 39 -16.122 -4.473 1.615 1.00 0.00 C ATOM 618 O PHE A 39 -15.278 -4.628 0.756 1.00 0.00 O ATOM 619 CB PHE A 39 -17.955 -3.651 0.133 1.00 0.00 C ATOM 620 CG PHE A 39 -18.524 -5.053 0.089 1.00 0.00 C ATOM 621 CD1 PHE A 39 -19.437 -5.466 1.065 1.00 0.00 C ATOM 622 CD2 PHE A 39 -18.145 -5.938 -0.932 1.00 0.00 C ATOM 623 CE1 PHE A 39 -19.971 -6.760 1.026 1.00 0.00 C ATOM 624 CE2 PHE A 39 -18.680 -7.232 -0.971 1.00 0.00 C ATOM 625 CZ PHE A 39 -19.593 -7.641 0.080 1.00 0.00 C ATOM 0 H PHE A 39 -16.942 -1.442 0.723 1.00 0.00 H new ATOM 0 HA PHE A 39 -17.932 -3.510 2.287 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -18.756 -2.920 0.020 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -17.268 -3.502 -0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -19.731 -4.785 1.850 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -17.441 -5.622 -1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -20.698 -7.057 1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -18.418 -7.912 -1.768 1.00 0.00 H new ATOM 0 HZ PHE A 39 -19.970 -8.653 0.104 1.00 0.00 H new ATOM 635 N THR A 40 -16.124 -5.180 2.715 1.00 0.00 N ATOM 636 CA THR A 40 -15.077 -6.217 2.958 1.00 0.00 C ATOM 637 C THR A 40 -13.759 -5.800 2.302 1.00 0.00 C ATOM 638 O THR A 40 -13.170 -4.795 2.650 1.00 0.00 O ATOM 639 CB THR A 40 -15.528 -7.561 2.377 1.00 0.00 C ATOM 640 OG1 THR A 40 -16.871 -7.816 2.761 1.00 0.00 O ATOM 641 CG2 THR A 40 -14.622 -8.678 2.902 1.00 0.00 C ATOM 0 H THR A 40 -16.812 -5.083 3.462 1.00 0.00 H new ATOM 0 HA THR A 40 -14.929 -6.316 4.033 1.00 0.00 H new ATOM 0 HB THR A 40 -15.463 -7.526 1.290 1.00 0.00 H new ATOM 0 HG1 THR A 40 -17.160 -8.675 2.388 1.00 0.00 H new ATOM 0 HG21 THR A 40 -14.945 -9.633 2.488 1.00 0.00 H new ATOM 0 HG22 THR A 40 -13.592 -8.482 2.603 1.00 0.00 H new ATOM 0 HG23 THR A 40 -14.683 -8.715 3.990 1.00 0.00 H new ATOM 649 N GLY A 41 -13.293 -6.569 1.358 1.00 0.00 N ATOM 650 CA GLY A 41 -12.015 -6.225 0.684 1.00 0.00 C ATOM 651 C GLY A 41 -11.924 -6.926 -0.675 1.00 0.00 C ATOM 652 O GLY A 41 -11.286 -6.428 -1.582 1.00 0.00 O ATOM 0 H GLY A 41 -13.744 -7.421 1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.946 -5.146 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.174 -6.522 1.311 1.00 0.00 H new ATOM 656 N GLU A 42 -12.536 -8.082 -0.825 1.00 0.00 N ATOM 657 CA GLU A 42 -12.462 -8.814 -2.131 1.00 0.00 C ATOM 658 C GLU A 42 -11.079 -8.595 -2.744 1.00 0.00 C ATOM 659 O GLU A 42 -10.929 -7.924 -3.746 1.00 0.00 O ATOM 660 CB GLU A 42 -13.562 -8.361 -3.116 1.00 0.00 C ATOM 661 CG GLU A 42 -14.068 -6.943 -2.801 1.00 0.00 C ATOM 662 CD GLU A 42 -15.253 -7.017 -1.839 1.00 0.00 C ATOM 663 OE1 GLU A 42 -16.192 -7.731 -2.147 1.00 0.00 O ATOM 664 OE2 GLU A 42 -15.205 -6.358 -0.815 1.00 0.00 O ATOM 0 H GLU A 42 -13.082 -8.547 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 42 -12.626 -9.874 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -13.172 -8.389 -4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -14.396 -9.061 -3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.266 -6.351 -2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -14.366 -6.441 -3.721 1.00 0.00 H new ATOM 671 N CYS A 43 -10.066 -9.132 -2.129 1.00 0.00 N ATOM 672 CA CYS A 43 -8.686 -8.935 -2.650 1.00 0.00 C ATOM 673 C CYS A 43 -7.872 -10.214 -2.428 1.00 0.00 C ATOM 674 O CYS A 43 -7.843 -10.687 -1.305 1.00 0.00 O ATOM 675 CB CYS A 43 -8.049 -7.765 -1.887 1.00 0.00 C ATOM 676 SG CYS A 43 -7.305 -6.595 -3.051 1.00 0.00 S ATOM 677 OXT CYS A 43 -7.291 -10.696 -3.386 1.00 0.00 O ATOM 0 H CYS A 43 -10.133 -9.701 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.706 -8.714 -3.717 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.804 -7.260 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.290 -8.139 -1.200 1.00 0.00 H new TER 683 CYS A 43