USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 158:sc= 0 (180deg=-0.26) USER MOD Single : A 2 THR OG1 : rot -170:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0913 K(o=-0.091,f=-5.2!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 12 GLN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 28:sc= 0.554 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 13:sc= 0.355 USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 57:sc= 0.103 USER MOD Single : A 30 THR OG1 : rot -52:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.288 10.292 5.310 1.00 0.00 N HETATM 2 CA PCA A 1 0.446 9.703 6.414 1.00 0.00 C HETATM 3 CB PCA A 1 1.223 10.872 7.038 1.00 0.00 C HETATM 4 CG PCA A 1 0.336 12.068 6.690 1.00 0.00 C HETATM 5 CD PCA A 1 -0.425 11.609 5.458 1.00 0.00 C HETATM 6 OE PCA A 1 -0.952 12.393 4.687 1.00 0.00 O HETATM 7 C PCA A 1 -0.549 9.076 7.389 1.00 0.00 C HETATM 8 O PCA A 1 -0.877 9.670 8.412 1.00 0.00 O HETATM 0 H2 PCA A 1 0.298 11.019 4.852 1.00 0.00 H new HETATM 0 HA PCA A 1 1.130 8.908 6.116 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.343 10.753 8.115 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.223 10.969 6.615 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -0.340 12.316 7.508 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.929 12.959 6.485 1.00 0.00 H new ATOM 14 N THR A 2 -1.041 7.883 7.051 1.00 0.00 N ATOM 15 CA THR A 2 -1.815 7.033 7.951 1.00 0.00 C ATOM 16 C THR A 2 -0.957 5.795 8.224 1.00 0.00 C ATOM 17 O THR A 2 0.152 5.930 8.733 1.00 0.00 O ATOM 18 CB THR A 2 -3.210 6.778 7.352 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.772 7.993 6.898 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.179 6.200 8.391 1.00 0.00 C ATOM 0 H THR A 2 -0.909 7.475 6.126 1.00 0.00 H new ATOM 0 HA THR A 2 -2.030 7.491 8.917 1.00 0.00 H new ATOM 0 HB THR A 2 -3.075 6.068 6.536 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.713 7.851 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.152 6.034 7.929 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.789 5.253 8.765 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.285 6.901 9.219 1.00 0.00 H new ATOM 28 N GLN A 3 -1.406 4.606 7.817 1.00 0.00 N ATOM 29 CA GLN A 3 -0.524 3.446 7.694 1.00 0.00 C ATOM 30 C GLN A 3 0.686 3.798 6.824 1.00 0.00 C ATOM 31 O GLN A 3 1.805 3.374 7.092 1.00 0.00 O ATOM 32 CB GLN A 3 -1.255 2.283 7.018 1.00 0.00 C ATOM 33 CG GLN A 3 -2.424 1.726 7.830 1.00 0.00 C ATOM 34 CD GLN A 3 -3.021 0.514 7.226 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.651 0.024 6.161 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.970 0.041 7.998 1.00 0.00 N ATOM 0 H GLN A 3 -2.378 4.422 7.567 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.209 3.160 8.698 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.625 2.615 6.048 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.542 1.480 6.829 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.081 1.492 8.838 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.192 2.494 7.925 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.207 0.520 8.867 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.471 -0.806 7.729 1.00 0.00 H new ATOM 43 N CYS A 4 0.413 4.533 5.746 1.00 0.00 N ATOM 44 CA CYS A 4 1.348 4.916 4.707 1.00 0.00 C ATOM 45 C CYS A 4 1.070 6.352 4.307 1.00 0.00 C ATOM 46 O CYS A 4 0.002 6.892 4.606 1.00 0.00 O ATOM 47 CB CYS A 4 1.150 4.022 3.481 1.00 0.00 C ATOM 48 SG CYS A 4 -0.560 3.889 2.880 1.00 0.00 S ATOM 0 H CYS A 4 -0.525 4.895 5.571 1.00 0.00 H new ATOM 0 HA CYS A 4 2.368 4.811 5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.773 4.402 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.512 3.022 3.720 1.00 0.00 H new ATOM 52 N GLN A 5 2.038 6.943 3.613 1.00 0.00 N ATOM 53 CA GLN A 5 1.938 8.222 2.935 1.00 0.00 C ATOM 54 C GLN A 5 1.734 7.990 1.438 1.00 0.00 C ATOM 55 O GLN A 5 1.008 8.741 0.790 1.00 0.00 O ATOM 56 CB GLN A 5 3.215 9.029 3.193 1.00 0.00 C ATOM 57 CG GLN A 5 2.890 10.523 3.100 1.00 0.00 C ATOM 58 CD GLN A 5 4.133 11.412 3.135 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.262 10.935 3.153 1.00 0.00 O ATOM 60 NE2 GLN A 5 3.934 12.726 3.148 1.00 0.00 N ATOM 0 H GLN A 5 2.959 6.517 3.506 1.00 0.00 H new ATOM 0 HA GLN A 5 1.085 8.784 3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.617 8.792 4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.981 8.765 2.464 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.341 10.712 2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.232 10.797 3.924 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.984 13.098 3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.731 13.362 3.173 1.00 0.00 H new ATOM 67 N SER A 6 2.383 6.968 0.872 1.00 0.00 N ATOM 68 CA SER A 6 2.258 6.640 -0.540 1.00 0.00 C ATOM 69 C SER A 6 2.544 5.175 -0.777 1.00 0.00 C ATOM 70 O SER A 6 2.964 4.444 0.109 1.00 0.00 O ATOM 71 CB SER A 6 3.167 7.500 -1.425 1.00 0.00 C ATOM 72 OG SER A 6 4.397 7.812 -0.798 1.00 0.00 O ATOM 0 H SER A 6 3.009 6.348 1.386 1.00 0.00 H new ATOM 0 HA SER A 6 1.227 6.857 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.362 6.974 -2.359 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.649 8.424 -1.682 1.00 0.00 H new ATOM 0 HG SER A 6 4.942 8.359 -1.401 1.00 0.00 H new ATOM 77 N VAL A 7 2.312 4.745 -2.011 1.00 0.00 N ATOM 78 CA VAL A 7 2.461 3.362 -2.403 1.00 0.00 C ATOM 79 C VAL A 7 3.831 2.799 -1.996 1.00 0.00 C ATOM 80 O VAL A 7 3.926 1.646 -1.589 1.00 0.00 O ATOM 81 CB VAL A 7 2.161 3.280 -3.907 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.255 3.896 -4.789 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.910 1.833 -4.291 1.00 0.00 C ATOM 0 H VAL A 7 2.013 5.357 -2.770 1.00 0.00 H new ATOM 0 HA VAL A 7 1.754 2.722 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 7 1.268 3.879 -4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.973 3.801 -5.838 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.373 4.950 -4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.197 3.375 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.697 1.772 -5.358 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.794 1.237 -4.063 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.059 1.450 -3.728 1.00 0.00 H new ATOM 93 N ARG A 8 4.872 3.633 -2.054 1.00 0.00 N ATOM 94 CA ARG A 8 6.235 3.313 -1.648 1.00 0.00 C ATOM 95 C ARG A 8 6.310 2.712 -0.240 1.00 0.00 C ATOM 96 O ARG A 8 7.043 1.747 -0.029 1.00 0.00 O ATOM 97 CB ARG A 8 7.100 4.572 -1.767 1.00 0.00 C ATOM 98 CG ARG A 8 7.256 4.969 -3.243 1.00 0.00 C ATOM 99 CD ARG A 8 7.942 6.331 -3.376 1.00 0.00 C ATOM 100 NE ARG A 8 8.089 6.692 -4.795 1.00 0.00 N ATOM 101 CZ ARG A 8 8.458 7.900 -5.252 1.00 0.00 C ATOM 102 NH1 ARG A 8 8.752 8.877 -4.386 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.531 8.123 -6.569 1.00 0.00 N ATOM 0 H ARG A 8 4.780 4.588 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 8 6.617 2.541 -2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.644 5.390 -1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.080 4.392 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.839 4.212 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.276 5.003 -3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.358 7.092 -2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.921 6.301 -2.898 1.00 0.00 H new ATOM 0 HE ARG A 8 7.895 5.967 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.696 8.703 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.033 9.796 -4.729 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.306 7.376 -7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.811 9.040 -6.916 1.00 0.00 H new ATOM 114 N ASP A 9 5.538 3.241 0.713 1.00 0.00 N ATOM 115 CA ASP A 9 5.424 2.682 2.046 1.00 0.00 C ATOM 116 C ASP A 9 4.984 1.224 1.916 1.00 0.00 C ATOM 117 O ASP A 9 5.631 0.297 2.415 1.00 0.00 O ATOM 118 CB ASP A 9 4.365 3.511 2.776 1.00 0.00 C ATOM 119 CG ASP A 9 4.821 4.921 3.095 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.738 5.062 3.925 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.199 5.841 2.520 1.00 0.00 O ATOM 0 H ASP A 9 4.972 4.078 0.571 1.00 0.00 H new ATOM 0 HA ASP A 9 6.364 2.710 2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.465 3.558 2.163 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.094 3.006 3.703 1.00 0.00 H new ATOM 125 N CYS A 10 3.891 1.007 1.175 1.00 0.00 N ATOM 126 CA CYS A 10 3.457 -0.355 0.960 1.00 0.00 C ATOM 127 C CYS A 10 4.503 -1.169 0.206 1.00 0.00 C ATOM 128 O CYS A 10 4.571 -2.363 0.426 1.00 0.00 O ATOM 129 CB CYS A 10 2.096 -0.523 0.276 1.00 0.00 C ATOM 130 SG CYS A 10 1.038 -1.769 1.055 1.00 0.00 S ATOM 0 H CYS A 10 3.320 1.730 0.736 1.00 0.00 H new ATOM 0 HA CYS A 10 3.332 -0.737 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.577 0.435 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.255 -0.795 -0.767 1.00 0.00 H new ATOM 134 N GLN A 11 5.282 -0.584 -0.713 1.00 0.00 N ATOM 135 CA GLN A 11 6.278 -1.352 -1.461 1.00 0.00 C ATOM 136 C GLN A 11 7.299 -1.991 -0.511 1.00 0.00 C ATOM 137 O GLN A 11 7.863 -3.036 -0.824 1.00 0.00 O ATOM 138 CB GLN A 11 6.985 -0.504 -2.528 1.00 0.00 C ATOM 139 CG GLN A 11 6.047 -0.125 -3.680 1.00 0.00 C ATOM 140 CD GLN A 11 6.755 0.739 -4.716 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.459 1.920 -4.865 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.703 0.159 -5.447 1.00 0.00 N ATOM 0 H GLN A 11 5.241 0.407 -0.953 1.00 0.00 H new ATOM 0 HA GLN A 11 5.743 -2.145 -1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.378 0.403 -2.068 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.838 -1.056 -2.923 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.670 -1.030 -4.156 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.184 0.411 -3.286 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.929 -0.825 -5.302 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.204 0.698 -6.153 1.00 0.00 H new ATOM 149 N GLN A 12 7.542 -1.375 0.650 1.00 0.00 N ATOM 150 CA GLN A 12 8.338 -2.003 1.695 1.00 0.00 C ATOM 151 C GLN A 12 7.534 -3.123 2.366 1.00 0.00 C ATOM 152 O GLN A 12 8.057 -4.208 2.606 1.00 0.00 O ATOM 153 CB GLN A 12 8.809 -0.954 2.711 1.00 0.00 C ATOM 154 CG GLN A 12 9.704 0.098 2.039 1.00 0.00 C ATOM 155 CD GLN A 12 10.200 1.154 3.019 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.032 2.348 2.797 1.00 0.00 O ATOM 157 NE2 GLN A 12 10.836 0.733 4.110 1.00 0.00 N ATOM 0 H GLN A 12 7.197 -0.444 0.884 1.00 0.00 H new ATOM 0 HA GLN A 12 9.227 -2.450 1.250 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.945 -0.467 3.163 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.357 -1.443 3.516 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.560 -0.397 1.580 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.149 0.584 1.237 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.963 -0.266 4.273 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.196 1.409 4.783 1.00 0.00 H new ATOM 164 N TYR A 13 6.265 -2.857 2.683 1.00 0.00 N ATOM 165 CA TYR A 13 5.397 -3.804 3.390 1.00 0.00 C ATOM 166 C TYR A 13 5.107 -5.093 2.605 1.00 0.00 C ATOM 167 O TYR A 13 4.963 -6.169 3.181 1.00 0.00 O ATOM 168 CB TYR A 13 4.075 -3.094 3.704 1.00 0.00 C ATOM 169 CG TYR A 13 3.202 -3.789 4.733 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.672 -3.982 6.045 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.908 -4.223 4.387 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.868 -4.640 6.992 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.104 -4.879 5.333 1.00 0.00 C ATOM 174 CZ TYR A 13 1.589 -5.096 6.633 1.00 0.00 C ATOM 175 OH TYR A 13 0.817 -5.734 7.557 1.00 0.00 O ATOM 0 H TYR A 13 5.807 -1.974 2.456 1.00 0.00 H new ATOM 0 HA TYR A 13 5.923 -4.114 4.293 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.296 -2.087 4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.508 -2.990 2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.652 -3.624 6.325 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.532 -4.051 3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.234 -4.795 7.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.115 -5.216 5.061 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.039 -5.985 7.151 1.00 0.00 H new ATOM 184 N CYS A 14 4.942 -4.952 1.291 1.00 0.00 N ATOM 185 CA CYS A 14 4.357 -5.904 0.355 1.00 0.00 C ATOM 186 C CYS A 14 5.154 -5.844 -0.939 1.00 0.00 C ATOM 187 O CYS A 14 5.472 -4.758 -1.414 1.00 0.00 O ATOM 188 CB CYS A 14 2.911 -5.495 0.032 1.00 0.00 C ATOM 189 SG CYS A 14 1.688 -5.977 1.273 1.00 0.00 S ATOM 0 H CYS A 14 5.239 -4.099 0.817 1.00 0.00 H new ATOM 0 HA CYS A 14 4.373 -6.903 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.874 -4.413 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.629 -5.935 -0.925 1.00 0.00 H new ATOM 193 N LEU A 15 5.425 -6.999 -1.552 1.00 0.00 N ATOM 194 CA LEU A 15 6.126 -7.042 -2.829 1.00 0.00 C ATOM 195 C LEU A 15 5.286 -6.347 -3.910 1.00 0.00 C ATOM 196 O LEU A 15 5.811 -5.559 -4.691 1.00 0.00 O ATOM 197 CB LEU A 15 6.458 -8.503 -3.190 1.00 0.00 C ATOM 198 CG LEU A 15 7.769 -8.708 -3.974 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.850 -7.874 -5.257 1.00 0.00 C ATOM 200 CD2 LEU A 15 9.006 -8.450 -3.103 1.00 0.00 C ATOM 0 H LEU A 15 5.168 -7.914 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 15 7.070 -6.501 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.510 -9.084 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.635 -8.910 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 15 7.759 -9.757 -4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.799 -8.068 -5.758 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.028 -8.145 -5.920 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.781 -6.815 -5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.907 -8.606 -3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.986 -7.424 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.005 -9.137 -2.257 1.00 0.00 H new ATOM 211 N THR A 16 3.976 -6.634 -3.951 1.00 0.00 N ATOM 212 CA THR A 16 3.056 -6.065 -4.939 1.00 0.00 C ATOM 213 C THR A 16 1.835 -5.411 -4.275 1.00 0.00 C ATOM 214 O THR A 16 0.750 -6.001 -4.229 1.00 0.00 O ATOM 215 CB THR A 16 2.640 -7.147 -5.948 1.00 0.00 C ATOM 216 OG1 THR A 16 3.785 -7.801 -6.458 1.00 0.00 O ATOM 217 CG2 THR A 16 1.896 -6.523 -7.131 1.00 0.00 C ATOM 0 H THR A 16 3.526 -7.272 -3.294 1.00 0.00 H new ATOM 0 HA THR A 16 3.577 -5.271 -5.475 1.00 0.00 H new ATOM 0 HB THR A 16 1.993 -7.854 -5.429 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.510 -8.490 -7.099 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.610 -7.305 -7.834 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.002 -6.014 -6.771 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.546 -5.805 -7.632 1.00 0.00 H new ATOM 225 N PRO A 17 1.981 -4.181 -3.766 1.00 0.00 N ATOM 226 CA PRO A 17 0.871 -3.431 -3.254 1.00 0.00 C ATOM 227 C PRO A 17 -0.154 -3.095 -4.335 1.00 0.00 C ATOM 228 O PRO A 17 0.141 -3.113 -5.530 1.00 0.00 O ATOM 229 CB PRO A 17 1.452 -2.219 -2.526 1.00 0.00 C ATOM 230 CG PRO A 17 2.932 -2.197 -2.854 1.00 0.00 C ATOM 231 CD PRO A 17 3.173 -3.641 -3.168 1.00 0.00 C ATOM 0 HA PRO A 17 0.290 -4.021 -2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.967 -1.299 -2.853 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.293 -2.298 -1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.158 -1.547 -3.699 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.536 -1.850 -2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.019 -3.745 -3.848 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.424 -4.190 -2.260 1.00 0.00 H new ATOM 236 N ASP A 18 -1.373 -2.808 -3.888 1.00 0.00 N ATOM 237 CA ASP A 18 -2.468 -2.299 -4.684 1.00 0.00 C ATOM 238 C ASP A 18 -2.324 -0.784 -4.686 1.00 0.00 C ATOM 239 O ASP A 18 -2.130 -0.168 -5.730 1.00 0.00 O ATOM 240 CB ASP A 18 -3.804 -2.757 -4.073 1.00 0.00 C ATOM 241 CG ASP A 18 -5.005 -2.495 -4.973 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.849 -2.583 -6.206 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.089 -2.205 -4.416 1.00 0.00 O ATOM 0 H ASP A 18 -1.629 -2.933 -2.909 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.450 -2.673 -5.708 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.748 -3.824 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.954 -2.246 -3.122 1.00 0.00 H new ATOM 247 N ARG A 19 -2.401 -0.182 -3.492 1.00 0.00 N ATOM 248 CA ARG A 19 -2.347 1.257 -3.328 1.00 0.00 C ATOM 249 C ARG A 19 -2.026 1.582 -1.878 1.00 0.00 C ATOM 250 O ARG A 19 -2.447 0.864 -0.977 1.00 0.00 O ATOM 251 CB ARG A 19 -3.704 1.896 -3.674 1.00 0.00 C ATOM 252 CG ARG A 19 -4.893 0.948 -3.577 1.00 0.00 C ATOM 253 CD ARG A 19 -6.233 1.431 -4.142 1.00 0.00 C ATOM 254 NE ARG A 19 -7.053 0.233 -4.355 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.935 0.028 -5.335 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.575 1.058 -5.898 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.135 -1.228 -5.738 1.00 0.00 N ATOM 0 H ARG A 19 -2.503 -0.692 -2.614 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.580 1.651 -3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.874 2.741 -3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.655 2.295 -4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.627 0.022 -4.087 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.041 0.701 -2.526 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.721 2.117 -3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.087 1.972 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.936 -0.524 -3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.390 2.009 -5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.248 0.893 -6.647 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.621 -1.992 -5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.802 -1.424 -6.485 1.00 0.00 H new ATOM 268 N CYS A 20 -1.410 2.743 -1.659 1.00 0.00 N ATOM 269 CA CYS A 20 -1.677 3.501 -0.447 1.00 0.00 C ATOM 270 C CYS A 20 -2.940 4.305 -0.739 1.00 0.00 C ATOM 271 O CYS A 20 -2.941 5.132 -1.650 1.00 0.00 O ATOM 272 CB CYS A 20 -0.501 4.410 -0.107 1.00 0.00 C ATOM 273 SG CYS A 20 -0.763 5.350 1.415 1.00 0.00 S ATOM 0 H CYS A 20 -0.736 3.170 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.814 2.852 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.402 3.807 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.332 5.102 -0.932 1.00 0.00 H new ATOM 277 N SER A 21 -4.057 3.986 -0.087 1.00 0.00 N ATOM 278 CA SER A 21 -5.358 4.551 -0.386 1.00 0.00 C ATOM 279 C SER A 21 -6.252 4.363 0.834 1.00 0.00 C ATOM 280 O SER A 21 -6.008 3.463 1.627 1.00 0.00 O ATOM 281 CB SER A 21 -5.929 3.861 -1.632 1.00 0.00 C ATOM 282 OG SER A 21 -5.444 4.536 -2.777 1.00 0.00 O ATOM 0 H SER A 21 -4.076 3.313 0.679 1.00 0.00 H new ATOM 0 HA SER A 21 -5.290 5.617 -0.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.631 2.813 -1.655 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.019 3.883 -1.612 1.00 0.00 H new ATOM 0 HG SER A 21 -4.580 4.950 -2.571 1.00 0.00 H new ATOM 287 N TYR A 22 -7.256 5.227 1.015 1.00 0.00 N ATOM 288 CA TYR A 22 -8.156 5.178 2.167 1.00 0.00 C ATOM 289 C TYR A 22 -7.374 5.115 3.491 1.00 0.00 C ATOM 290 O TYR A 22 -7.748 4.411 4.423 1.00 0.00 O ATOM 291 CB TYR A 22 -9.150 4.030 1.990 1.00 0.00 C ATOM 292 CG TYR A 22 -10.431 4.139 2.796 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.457 5.000 2.364 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.633 3.326 3.927 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.676 5.054 3.061 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.852 3.383 4.627 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.871 4.244 4.194 1.00 0.00 C ATOM 298 OH TYR A 22 -14.058 4.280 4.865 1.00 0.00 O ATOM 0 H TYR A 22 -7.466 5.982 0.363 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.732 6.102 2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.412 3.960 0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.652 3.098 2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.307 5.622 1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.852 2.658 4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.461 5.716 2.727 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.003 2.763 5.498 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.025 3.659 5.622 1.00 0.00 H new ATOM 307 N GLY A 23 -6.252 5.843 3.554 1.00 0.00 N ATOM 308 CA GLY A 23 -5.334 5.814 4.684 1.00 0.00 C ATOM 309 C GLY A 23 -4.915 4.388 5.054 1.00 0.00 C ATOM 310 O GLY A 23 -4.856 4.037 6.232 1.00 0.00 O ATOM 0 H GLY A 23 -5.959 6.475 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.447 6.401 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.806 6.287 5.545 1.00 0.00 H new ATOM 314 N THR A 24 -4.637 3.544 4.062 1.00 0.00 N ATOM 315 CA THR A 24 -4.339 2.134 4.251 1.00 0.00 C ATOM 316 C THR A 24 -3.450 1.669 3.100 1.00 0.00 C ATOM 317 O THR A 24 -3.652 2.088 1.962 1.00 0.00 O ATOM 318 CB THR A 24 -5.664 1.357 4.348 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.228 1.587 5.625 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.519 -0.157 4.165 1.00 0.00 C ATOM 0 H THR A 24 -4.613 3.833 3.084 1.00 0.00 H new ATOM 0 HA THR A 24 -3.793 1.953 5.177 1.00 0.00 H new ATOM 0 HB THR A 24 -6.293 1.719 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.759 2.329 6.061 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.498 -0.629 4.248 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.097 -0.366 3.182 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.858 -0.555 4.935 1.00 0.00 H new ATOM 328 N CYS A 25 -2.445 0.835 3.387 1.00 0.00 N ATOM 329 CA CYS A 25 -1.588 0.271 2.350 1.00 0.00 C ATOM 330 C CYS A 25 -2.176 -1.081 1.921 1.00 0.00 C ATOM 331 O CYS A 25 -1.957 -2.127 2.525 1.00 0.00 O ATOM 332 CB CYS A 25 -0.097 0.356 2.730 1.00 0.00 C ATOM 333 SG CYS A 25 0.850 -1.136 3.014 1.00 0.00 S ATOM 0 H CYS A 25 -2.208 0.538 4.333 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.584 0.863 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.406 0.912 1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.029 0.959 3.636 1.00 0.00 H new ATOM 337 N TYR A 26 -3.038 -1.015 0.906 1.00 0.00 N ATOM 338 CA TYR A 26 -3.718 -2.141 0.291 1.00 0.00 C ATOM 339 C TYR A 26 -2.714 -2.934 -0.537 1.00 0.00 C ATOM 340 O TYR A 26 -1.909 -2.307 -1.230 1.00 0.00 O ATOM 341 CB TYR A 26 -4.801 -1.582 -0.640 1.00 0.00 C ATOM 342 CG TYR A 26 -6.003 -1.003 0.076 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.985 -1.869 0.598 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.209 0.385 0.117 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.180 -1.348 1.123 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.444 0.896 0.549 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.416 0.037 1.080 1.00 0.00 C ATOM 348 OH TYR A 26 -9.600 0.550 1.522 1.00 0.00 O ATOM 0 H TYR A 26 -3.289 -0.126 0.473 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.158 -2.788 1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.359 -0.808 -1.268 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.138 -2.378 -1.305 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.819 -2.936 0.595 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.420 1.058 -0.183 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.915 -2.010 1.558 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.645 1.954 0.472 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.959 -0.022 2.232 1.00 0.00 H new ATOM 357 N CYS A 27 -2.780 -4.276 -0.513 1.00 0.00 N ATOM 358 CA CYS A 27 -1.911 -5.144 -1.299 1.00 0.00 C ATOM 359 C CYS A 27 -2.691 -6.140 -2.140 1.00 0.00 C ATOM 360 O CYS A 27 -3.755 -6.596 -1.727 1.00 0.00 O ATOM 361 CB CYS A 27 -0.879 -5.874 -0.432 1.00 0.00 C ATOM 362 SG CYS A 27 0.023 -4.854 0.742 1.00 0.00 S ATOM 0 H CYS A 27 -3.449 -4.787 0.063 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.373 -4.482 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.390 -6.663 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.159 -6.360 -1.090 1.00 0.00 H new ATOM 366 N LYS A 28 -2.143 -6.526 -3.300 1.00 0.00 N ATOM 367 CA LYS A 28 -2.798 -7.472 -4.197 1.00 0.00 C ATOM 368 C LYS A 28 -2.552 -8.915 -3.732 1.00 0.00 C ATOM 369 O LYS A 28 -2.326 -9.811 -4.544 1.00 0.00 O ATOM 370 CB LYS A 28 -2.313 -7.247 -5.639 1.00 0.00 C ATOM 371 CG LYS A 28 -2.487 -5.788 -6.084 1.00 0.00 C ATOM 372 CD LYS A 28 -2.251 -5.651 -7.593 1.00 0.00 C ATOM 373 CE LYS A 28 -2.295 -4.167 -7.984 1.00 0.00 C ATOM 374 NZ LYS A 28 -2.202 -3.951 -9.438 1.00 0.00 N ATOM 0 H LYS A 28 -1.240 -6.191 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.875 -7.303 -4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.262 -7.526 -5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.867 -7.900 -6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.491 -5.444 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.788 -5.151 -5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.286 -6.081 -7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.011 -6.206 -8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.222 -3.727 -7.616 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.476 -3.643 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.237 -2.931 -9.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.306 -4.344 -9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.998 -4.425 -9.911 1.00 0.00 H new ATOM 384 N THR A 29 -2.595 -9.157 -2.423 1.00 0.00 N ATOM 385 CA THR A 29 -2.314 -10.448 -1.825 1.00 0.00 C ATOM 386 C THR A 29 -3.568 -11.314 -1.936 1.00 0.00 C ATOM 387 O THR A 29 -4.238 -11.570 -0.938 1.00 0.00 O ATOM 388 CB THR A 29 -1.884 -10.211 -0.372 1.00 0.00 C ATOM 389 OG1 THR A 29 -2.762 -9.271 0.215 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.460 -9.651 -0.317 1.00 0.00 C ATOM 0 H THR A 29 -2.832 -8.440 -1.738 1.00 0.00 H new ATOM 0 HA THR A 29 -1.506 -10.974 -2.334 1.00 0.00 H new ATOM 0 HB THR A 29 -1.915 -11.159 0.165 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.684 -9.595 0.143 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.172 -9.489 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.228 -10.360 -0.778 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.420 -8.704 -0.856 1.00 0.00 H new ATOM 398 N THR A 30 -3.900 -11.725 -3.159 1.00 0.00 N ATOM 399 CA THR A 30 -5.042 -12.568 -3.469 1.00 0.00 C ATOM 400 C THR A 30 -4.850 -13.129 -4.882 1.00 0.00 C ATOM 401 O THR A 30 -3.786 -12.969 -5.475 1.00 0.00 O ATOM 402 CB THR A 30 -6.358 -11.782 -3.289 1.00 0.00 C ATOM 403 OG1 THR A 30 -7.472 -12.621 -3.535 1.00 0.00 O ATOM 404 CG2 THR A 30 -6.439 -10.551 -4.199 1.00 0.00 C ATOM 0 H THR A 30 -3.360 -11.469 -3.985 1.00 0.00 H new ATOM 0 HA THR A 30 -5.110 -13.410 -2.780 1.00 0.00 H new ATOM 0 HB THR A 30 -6.373 -11.433 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.363 -13.063 -4.403 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.385 -10.036 -4.031 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.613 -9.876 -3.973 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.377 -10.864 -5.241 1.00 0.00 H new HETATM 412 N NH2 A 31 -5.872 -13.783 -5.422 1.00 0.00 N TER 415 NH2 A 31