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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 3 GLN : amide:sc= -0.019 K(o=-0.019,f=-1.1) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 29:sc= 1.05 USER MOD Single : A 11 GLN : amide:sc= -0.298 X(o=-0.3,f=0) USER MOD Single : A 12 GLN : amide:sc= 1.18 K(o=1.2,f=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 21 SER OG : rot 30:sc= 0.53 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.1 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 1.15 (180deg=0.881) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -44:sc= 1.26 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.160 11.466 6.022 1.00 0.00 N HETATM 2 CA PCA A 1 0.085 10.035 6.034 1.00 0.00 C HETATM 3 CB PCA A 1 1.474 9.887 6.668 1.00 0.00 C HETATM 4 CG PCA A 1 1.517 11.100 7.598 1.00 0.00 C HETATM 5 CD PCA A 1 0.561 12.090 6.952 1.00 0.00 C HETATM 6 OE PCA A 1 0.616 13.288 7.174 1.00 0.00 O HETATM 7 C PCA A 1 -0.956 9.328 6.899 1.00 0.00 C HETATM 8 O PCA A 1 -1.648 9.954 7.700 1.00 0.00 O HETATM 0 H2 PCA A 1 0.555 11.936 5.430 1.00 0.00 H new HETATM 0 HA PCA A 1 0.029 9.598 5.037 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.578 8.949 7.213 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.269 9.913 5.923 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.201 10.840 8.608 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.524 11.509 7.675 1.00 0.00 H new ATOM 14 N THR A 2 -1.069 8.010 6.756 1.00 0.00 N ATOM 15 CA THR A 2 -1.889 7.191 7.640 1.00 0.00 C ATOM 16 C THR A 2 -1.173 5.855 7.829 1.00 0.00 C ATOM 17 O THR A 2 -0.046 5.848 8.319 1.00 0.00 O ATOM 18 CB THR A 2 -3.332 7.144 7.116 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.787 8.446 6.807 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.315 6.552 8.132 1.00 0.00 C ATOM 0 H THR A 2 -0.594 7.481 6.024 1.00 0.00 H new ATOM 0 HA THR A 2 -2.001 7.608 8.641 1.00 0.00 H new ATOM 0 HB THR A 2 -3.305 6.507 6.232 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.707 8.400 6.473 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.318 6.545 7.706 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.017 5.532 8.375 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.310 7.158 9.038 1.00 0.00 H new ATOM 28 N GLN A 3 -1.761 4.738 7.404 1.00 0.00 N ATOM 29 CA GLN A 3 -1.033 3.471 7.360 1.00 0.00 C ATOM 30 C GLN A 3 0.164 3.579 6.413 1.00 0.00 C ATOM 31 O GLN A 3 1.159 2.883 6.583 1.00 0.00 O ATOM 32 CB GLN A 3 -1.945 2.336 6.895 1.00 0.00 C ATOM 33 CG GLN A 3 -3.130 2.123 7.838 1.00 0.00 C ATOM 34 CD GLN A 3 -3.987 0.977 7.464 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.717 0.184 6.567 1.00 0.00 O ATOM 36 NE2 GLN A 3 -5.013 0.882 8.280 1.00 0.00 N ATOM 0 H GLN A 3 -2.729 4.684 7.088 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.681 3.251 8.368 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.315 2.557 5.894 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.368 1.414 6.826 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.755 1.970 8.850 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.736 3.029 7.856 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.160 1.590 8.999 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.662 0.100 8.194 1.00 0.00 H new ATOM 43 N CYS A 4 0.035 4.434 5.396 1.00 0.00 N ATOM 44 CA CYS A 4 1.046 4.720 4.398 1.00 0.00 C ATOM 45 C CYS A 4 1.078 6.219 4.155 1.00 0.00 C ATOM 46 O CYS A 4 0.074 6.910 4.346 1.00 0.00 O ATOM 47 CB CYS A 4 0.717 3.984 3.095 1.00 0.00 C ATOM 48 SG CYS A 4 -1.006 4.100 2.535 1.00 0.00 S ATOM 0 H CYS A 4 -0.822 4.967 5.247 1.00 0.00 H new ATOM 0 HA CYS A 4 2.021 4.382 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.362 4.373 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.968 2.931 3.221 1.00 0.00 H new ATOM 52 N GLN A 5 2.240 6.707 3.726 1.00 0.00 N ATOM 53 CA GLN A 5 2.422 8.036 3.173 1.00 0.00 C ATOM 54 C GLN A 5 1.949 8.056 1.718 1.00 0.00 C ATOM 55 O GLN A 5 1.328 9.018 1.273 1.00 0.00 O ATOM 56 CB GLN A 5 3.904 8.409 3.270 1.00 0.00 C ATOM 57 CG GLN A 5 4.070 9.928 3.157 1.00 0.00 C ATOM 58 CD GLN A 5 5.511 10.316 2.851 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.787 10.977 1.856 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.449 9.900 3.698 1.00 0.00 N ATOM 0 H GLN A 5 3.105 6.167 3.757 1.00 0.00 H new ATOM 0 HA GLN A 5 1.834 8.764 3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.314 8.059 4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.465 7.914 2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.416 10.308 2.372 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.756 10.399 4.089 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.189 9.351 4.518 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.428 10.130 3.528 1.00 0.00 H new ATOM 67 N SER A 6 2.295 7.011 0.964 1.00 0.00 N ATOM 68 CA SER A 6 2.091 6.889 -0.475 1.00 0.00 C ATOM 69 C SER A 6 2.412 5.442 -0.854 1.00 0.00 C ATOM 70 O SER A 6 2.868 4.680 -0.008 1.00 0.00 O ATOM 71 CB SER A 6 3.008 7.871 -1.223 1.00 0.00 C ATOM 72 OG SER A 6 2.465 9.175 -1.211 1.00 0.00 O ATOM 0 H SER A 6 2.747 6.188 1.363 1.00 0.00 H new ATOM 0 HA SER A 6 1.064 7.132 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.994 7.879 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.142 7.538 -2.252 1.00 0.00 H new ATOM 0 HG SER A 6 1.926 9.297 -0.402 1.00 0.00 H new ATOM 77 N VAL A 7 2.189 5.048 -2.109 1.00 0.00 N ATOM 78 CA VAL A 7 2.385 3.690 -2.583 1.00 0.00 C ATOM 79 C VAL A 7 3.769 3.120 -2.226 1.00 0.00 C ATOM 80 O VAL A 7 3.894 1.925 -1.972 1.00 0.00 O ATOM 81 CB VAL A 7 2.074 3.682 -4.087 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.092 4.464 -4.929 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.950 2.250 -4.588 1.00 0.00 C ATOM 0 H VAL A 7 1.860 5.684 -2.835 1.00 0.00 H new ATOM 0 HA VAL A 7 1.703 3.010 -2.072 1.00 0.00 H new ATOM 0 HB VAL A 7 1.122 4.199 -4.210 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.809 4.415 -5.980 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.108 5.505 -4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.083 4.028 -4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.729 2.256 -5.655 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.887 1.721 -4.414 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.144 1.746 -4.054 1.00 0.00 H new ATOM 93 N ARG A 8 4.807 3.963 -2.186 1.00 0.00 N ATOM 94 CA ARG A 8 6.131 3.595 -1.682 1.00 0.00 C ATOM 95 C ARG A 8 6.057 2.854 -0.342 1.00 0.00 C ATOM 96 O ARG A 8 6.748 1.853 -0.150 1.00 0.00 O ATOM 97 CB ARG A 8 7.011 4.844 -1.540 1.00 0.00 C ATOM 98 CG ARG A 8 7.513 5.336 -2.901 1.00 0.00 C ATOM 99 CD ARG A 8 8.441 6.545 -2.713 1.00 0.00 C ATOM 100 NE ARG A 8 9.187 6.862 -3.942 1.00 0.00 N ATOM 101 CZ ARG A 8 10.304 6.236 -4.354 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.777 5.191 -3.665 1.00 0.00 N ATOM 103 NH2 ARG A 8 10.942 6.653 -5.453 1.00 0.00 N ATOM 0 H ARG A 8 4.749 4.930 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 8 6.574 2.915 -2.409 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.443 5.637 -1.052 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.862 4.619 -0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.046 4.534 -3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.668 5.611 -3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.852 7.411 -2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.143 6.341 -1.905 1.00 0.00 H new ATOM 0 HE ARG A 8 8.828 7.616 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.291 4.870 -2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.624 4.716 -3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.582 7.448 -5.981 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.789 6.176 -5.763 1.00 0.00 H new ATOM 114 N ASP A 9 5.225 3.339 0.582 1.00 0.00 N ATOM 115 CA ASP A 9 5.080 2.717 1.885 1.00 0.00 C ATOM 116 C ASP A 9 4.552 1.301 1.709 1.00 0.00 C ATOM 117 O ASP A 9 5.118 0.339 2.230 1.00 0.00 O ATOM 118 CB ASP A 9 4.140 3.538 2.781 1.00 0.00 C ATOM 119 CG ASP A 9 4.857 4.156 3.964 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.718 3.460 4.545 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.509 5.322 4.249 1.00 0.00 O ATOM 0 H ASP A 9 4.642 4.165 0.444 1.00 0.00 H new ATOM 0 HA ASP A 9 6.054 2.680 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.677 4.327 2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.336 2.897 3.142 1.00 0.00 H new ATOM 125 N CYS A 10 3.477 1.146 0.928 1.00 0.00 N ATOM 126 CA CYS A 10 3.022 -0.208 0.691 1.00 0.00 C ATOM 127 C CYS A 10 4.095 -1.035 -0.007 1.00 0.00 C ATOM 128 O CYS A 10 4.167 -2.225 0.243 1.00 0.00 O ATOM 129 CB CYS A 10 1.687 -0.363 -0.045 1.00 0.00 C ATOM 130 SG CYS A 10 0.602 -1.623 0.680 1.00 0.00 S ATOM 0 H CYS A 10 2.943 1.891 0.481 1.00 0.00 H new ATOM 0 HA CYS A 10 2.831 -0.586 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.168 0.595 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.883 -0.619 -1.086 1.00 0.00 H new ATOM 134 N GLN A 11 4.901 -0.458 -0.904 1.00 0.00 N ATOM 135 CA GLN A 11 5.911 -1.234 -1.618 1.00 0.00 C ATOM 136 C GLN A 11 6.910 -1.874 -0.648 1.00 0.00 C ATOM 137 O GLN A 11 7.295 -3.023 -0.847 1.00 0.00 O ATOM 138 CB GLN A 11 6.599 -0.399 -2.703 1.00 0.00 C ATOM 139 CG GLN A 11 5.677 -0.249 -3.918 1.00 0.00 C ATOM 140 CD GLN A 11 6.257 0.708 -4.950 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.948 0.299 -5.877 1.00 0.00 O ATOM 142 NE2 GLN A 11 5.976 1.998 -4.805 1.00 0.00 N ATOM 0 H GLN A 11 4.872 0.532 -1.149 1.00 0.00 H new ATOM 0 HA GLN A 11 5.404 -2.051 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.855 0.584 -2.308 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.532 -0.876 -3.002 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.517 -1.225 -4.376 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.702 0.114 -3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.399 2.310 -4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.338 2.677 -5.475 1.00 0.00 H new ATOM 149 N GLN A 12 7.323 -1.177 0.418 1.00 0.00 N ATOM 150 CA GLN A 12 8.125 -1.801 1.444 1.00 0.00 C ATOM 151 C GLN A 12 7.325 -2.840 2.252 1.00 0.00 C ATOM 152 O GLN A 12 7.901 -3.801 2.754 1.00 0.00 O ATOM 153 CB GLN A 12 8.832 -0.726 2.271 1.00 0.00 C ATOM 154 CG GLN A 12 7.929 0.275 2.990 1.00 0.00 C ATOM 155 CD GLN A 12 8.684 1.133 4.008 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.861 0.899 4.267 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.051 2.143 4.601 1.00 0.00 N ATOM 0 H GLN A 12 7.111 -0.192 0.580 1.00 0.00 H new ATOM 0 HA GLN A 12 8.916 -2.395 0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.455 -1.221 3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.501 -0.172 1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.457 0.925 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.130 -0.264 3.498 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.073 2.332 4.381 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.544 2.728 5.275 1.00 0.00 H new ATOM 164 N TYR A 13 6.004 -2.668 2.367 1.00 0.00 N ATOM 165 CA TYR A 13 5.126 -3.571 3.115 1.00 0.00 C ATOM 166 C TYR A 13 4.793 -4.877 2.372 1.00 0.00 C ATOM 167 O TYR A 13 4.616 -5.922 2.993 1.00 0.00 O ATOM 168 CB TYR A 13 3.830 -2.820 3.441 1.00 0.00 C ATOM 169 CG TYR A 13 3.080 -3.350 4.644 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.585 -3.119 5.938 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.871 -4.051 4.482 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.895 -3.607 7.062 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.182 -4.537 5.605 1.00 0.00 C ATOM 174 CZ TYR A 13 1.695 -4.320 6.895 1.00 0.00 C ATOM 175 OH TYR A 13 1.022 -4.797 7.979 1.00 0.00 O ATOM 0 H TYR A 13 5.509 -1.887 1.937 1.00 0.00 H new ATOM 0 HA TYR A 13 5.660 -3.869 4.017 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.067 -1.770 3.611 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.173 -2.862 2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.504 -2.566 6.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.472 -4.216 3.492 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.287 -3.434 8.053 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.256 -5.078 5.477 1.00 0.00 H new ATOM 0 HH TYR A 13 0.213 -5.264 7.682 1.00 0.00 H new ATOM 184 N CYS A 14 4.627 -4.796 1.051 1.00 0.00 N ATOM 185 CA CYS A 14 3.989 -5.783 0.181 1.00 0.00 C ATOM 186 C CYS A 14 4.763 -5.852 -1.127 1.00 0.00 C ATOM 187 O CYS A 14 5.083 -4.822 -1.710 1.00 0.00 O ATOM 188 CB CYS A 14 2.544 -5.353 -0.136 1.00 0.00 C ATOM 189 SG CYS A 14 1.314 -5.825 1.105 1.00 0.00 S ATOM 0 H CYS A 14 4.957 -3.986 0.527 1.00 0.00 H new ATOM 0 HA CYS A 14 3.981 -6.751 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.521 -4.270 -0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.255 -5.784 -1.094 1.00 0.00 H new ATOM 193 N LEU A 15 5.009 -7.063 -1.633 1.00 0.00 N ATOM 194 CA LEU A 15 5.719 -7.252 -2.894 1.00 0.00 C ATOM 195 C LEU A 15 4.903 -6.723 -4.085 1.00 0.00 C ATOM 196 O LEU A 15 5.462 -6.425 -5.138 1.00 0.00 O ATOM 197 CB LEU A 15 6.093 -8.738 -3.066 1.00 0.00 C ATOM 198 CG LEU A 15 7.532 -9.000 -3.557 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.849 -8.321 -4.894 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.580 -8.614 -2.504 1.00 0.00 C ATOM 0 H LEU A 15 4.723 -7.932 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 15 6.640 -6.669 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.954 -9.244 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.397 -9.192 -3.771 1.00 0.00 H new ATOM 0 HG LEU A 15 7.586 -10.076 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.876 -8.546 -5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.168 -8.691 -5.661 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.728 -7.243 -4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.578 -8.816 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.489 -7.553 -2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.419 -9.199 -1.599 1.00 0.00 H new ATOM 211 N THR A 16 3.573 -6.624 -3.958 1.00 0.00 N ATOM 212 CA THR A 16 2.736 -6.064 -5.016 1.00 0.00 C ATOM 213 C THR A 16 1.501 -5.367 -4.444 1.00 0.00 C ATOM 214 O THR A 16 0.402 -5.937 -4.434 1.00 0.00 O ATOM 215 CB THR A 16 2.360 -7.149 -6.038 1.00 0.00 C ATOM 216 OG1 THR A 16 3.492 -7.917 -6.394 1.00 0.00 O ATOM 217 CG2 THR A 16 1.799 -6.509 -7.312 1.00 0.00 C ATOM 0 H THR A 16 3.058 -6.926 -3.131 1.00 0.00 H new ATOM 0 HA THR A 16 3.313 -5.301 -5.538 1.00 0.00 H new ATOM 0 HB THR A 16 1.609 -7.790 -5.576 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.231 -8.603 -7.044 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.537 -7.290 -8.026 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.910 -5.929 -7.066 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.551 -5.853 -7.751 1.00 0.00 H new ATOM 225 N PRO A 17 1.656 -4.128 -3.963 1.00 0.00 N ATOM 226 CA PRO A 17 0.549 -3.346 -3.502 1.00 0.00 C ATOM 227 C PRO A 17 -0.448 -3.027 -4.611 1.00 0.00 C ATOM 228 O PRO A 17 -0.154 -3.152 -5.800 1.00 0.00 O ATOM 229 CB PRO A 17 1.133 -2.119 -2.807 1.00 0.00 C ATOM 230 CG PRO A 17 2.618 -2.123 -3.098 1.00 0.00 C ATOM 231 CD PRO A 17 2.847 -3.580 -3.367 1.00 0.00 C ATOM 0 HA PRO A 17 -0.054 -3.907 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.668 -1.206 -3.178 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.948 -2.157 -1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.873 -1.499 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.206 -1.761 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.699 -3.713 -4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.082 -4.104 -2.440 1.00 0.00 H new ATOM 236 N ASP A 18 -1.642 -2.638 -4.182 1.00 0.00 N ATOM 237 CA ASP A 18 -2.723 -2.130 -5.000 1.00 0.00 C ATOM 238 C ASP A 18 -2.556 -0.616 -5.016 1.00 0.00 C ATOM 239 O ASP A 18 -2.341 -0.012 -6.065 1.00 0.00 O ATOM 240 CB ASP A 18 -4.052 -2.566 -4.354 1.00 0.00 C ATOM 241 CG ASP A 18 -5.276 -2.316 -5.222 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.181 -2.576 -6.437 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.302 -1.875 -4.646 1.00 0.00 O ATOM 0 H ASP A 18 -1.891 -2.673 -3.193 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.716 -2.508 -6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.998 -3.629 -4.119 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.175 -2.036 -3.409 1.00 0.00 H new ATOM 247 N ARG A 19 -2.623 0.003 -3.832 1.00 0.00 N ATOM 248 CA ARG A 19 -2.526 1.440 -3.683 1.00 0.00 C ATOM 249 C ARG A 19 -2.231 1.766 -2.226 1.00 0.00 C ATOM 250 O ARG A 19 -2.678 1.057 -1.330 1.00 0.00 O ATOM 251 CB ARG A 19 -3.851 2.123 -4.074 1.00 0.00 C ATOM 252 CG ARG A 19 -5.066 1.213 -3.984 1.00 0.00 C ATOM 253 CD ARG A 19 -6.402 1.728 -4.531 1.00 0.00 C ATOM 254 NE ARG A 19 -7.294 0.571 -4.516 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.251 0.268 -3.634 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.990 1.222 -3.060 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.422 -1.022 -3.345 1.00 0.00 N ATOM 0 H ARG A 19 -2.747 -0.493 -2.949 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.731 1.803 -4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.008 2.986 -3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.767 2.500 -5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.827 0.287 -4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.213 0.957 -2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.795 2.536 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.288 2.124 -5.540 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.170 -0.093 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.828 2.202 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.716 0.970 -2.389 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.835 -1.727 -3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.140 -1.304 -2.678 1.00 0.00 H new ATOM 268 N CYS A 20 -1.601 2.916 -1.997 1.00 0.00 N ATOM 269 CA CYS A 20 -1.882 3.675 -0.789 1.00 0.00 C ATOM 270 C CYS A 20 -3.149 4.466 -1.094 1.00 0.00 C ATOM 271 O CYS A 20 -3.148 5.290 -2.008 1.00 0.00 O ATOM 272 CB CYS A 20 -0.715 4.595 -0.442 1.00 0.00 C ATOM 273 SG CYS A 20 -1.002 5.562 1.059 1.00 0.00 S ATOM 0 H CYS A 20 -0.908 3.333 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.019 3.028 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.187 3.997 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.533 5.273 -1.276 1.00 0.00 H new ATOM 277 N SER A 21 -4.268 4.145 -0.448 1.00 0.00 N ATOM 278 CA SER A 21 -5.557 4.727 -0.763 1.00 0.00 C ATOM 279 C SER A 21 -6.455 4.617 0.463 1.00 0.00 C ATOM 280 O SER A 21 -6.344 3.653 1.208 1.00 0.00 O ATOM 281 CB SER A 21 -6.145 4.021 -1.994 1.00 0.00 C ATOM 282 OG SER A 21 -5.669 4.702 -3.138 1.00 0.00 O ATOM 0 H SER A 21 -4.299 3.467 0.314 1.00 0.00 H new ATOM 0 HA SER A 21 -5.464 5.784 -1.013 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.843 2.974 -2.017 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.234 4.038 -1.963 1.00 0.00 H new ATOM 0 HG SER A 21 -4.789 5.088 -2.946 1.00 0.00 H new ATOM 287 N TYR A 22 -7.311 5.615 0.706 1.00 0.00 N ATOM 288 CA TYR A 22 -8.145 5.677 1.905 1.00 0.00 C ATOM 289 C TYR A 22 -7.298 5.487 3.175 1.00 0.00 C ATOM 290 O TYR A 22 -7.656 4.738 4.081 1.00 0.00 O ATOM 291 CB TYR A 22 -9.308 4.692 1.781 1.00 0.00 C ATOM 292 CG TYR A 22 -10.440 4.894 2.771 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.338 5.964 2.598 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.616 4.002 3.847 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.397 6.148 3.503 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.675 4.189 4.752 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.563 5.264 4.581 1.00 0.00 C ATOM 298 OH TYR A 22 -13.594 5.452 5.454 1.00 0.00 O ATOM 0 H TYR A 22 -7.443 6.404 0.073 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.587 6.669 1.998 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.714 4.761 0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.920 3.681 1.900 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.213 6.644 1.769 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.936 3.173 3.977 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.084 6.970 3.369 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.806 3.506 5.579 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.571 4.755 6.143 1.00 0.00 H new ATOM 307 N GLY A 23 -6.126 6.131 3.207 1.00 0.00 N ATOM 308 CA GLY A 23 -5.166 6.039 4.303 1.00 0.00 C ATOM 309 C GLY A 23 -4.720 4.606 4.632 1.00 0.00 C ATOM 310 O GLY A 23 -4.171 4.364 5.707 1.00 0.00 O ATOM 0 H GLY A 23 -5.815 6.743 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.287 6.632 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.607 6.484 5.195 1.00 0.00 H new ATOM 314 N THR A 24 -4.941 3.672 3.704 1.00 0.00 N ATOM 315 CA THR A 24 -4.742 2.243 3.848 1.00 0.00 C ATOM 316 C THR A 24 -3.789 1.805 2.739 1.00 0.00 C ATOM 317 O THR A 24 -3.989 2.171 1.581 1.00 0.00 O ATOM 318 CB THR A 24 -6.105 1.542 3.722 1.00 0.00 C ATOM 319 OG1 THR A 24 -7.014 2.081 4.661 1.00 0.00 O ATOM 320 CG2 THR A 24 -6.016 0.031 3.950 1.00 0.00 C ATOM 0 H THR A 24 -5.285 3.918 2.776 1.00 0.00 H new ATOM 0 HA THR A 24 -4.316 1.984 4.817 1.00 0.00 H new ATOM 0 HB THR A 24 -6.449 1.713 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.250 2.995 4.400 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.007 -0.411 3.849 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.345 -0.409 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.632 -0.164 4.951 1.00 0.00 H new ATOM 328 N CYS A 25 -2.750 1.038 3.072 1.00 0.00 N ATOM 329 CA CYS A 25 -1.895 0.441 2.054 1.00 0.00 C ATOM 330 C CYS A 25 -2.556 -0.872 1.612 1.00 0.00 C ATOM 331 O CYS A 25 -2.418 -1.926 2.224 1.00 0.00 O ATOM 332 CB CYS A 25 -0.419 0.423 2.494 1.00 0.00 C ATOM 333 SG CYS A 25 0.442 -1.134 2.680 1.00 0.00 S ATOM 0 H CYS A 25 -2.484 0.819 4.032 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.818 1.038 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.141 1.019 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.360 0.942 3.451 1.00 0.00 H new ATOM 337 N TYR A 26 -3.392 -0.761 0.579 1.00 0.00 N ATOM 338 CA TYR A 26 -4.084 -1.871 -0.052 1.00 0.00 C ATOM 339 C TYR A 26 -3.059 -2.704 -0.816 1.00 0.00 C ATOM 340 O TYR A 26 -2.247 -2.113 -1.533 1.00 0.00 O ATOM 341 CB TYR A 26 -5.106 -1.305 -1.048 1.00 0.00 C ATOM 342 CG TYR A 26 -6.378 -0.757 -0.440 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.474 -1.621 -0.248 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.542 0.628 -0.256 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.743 -1.096 0.042 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.816 1.149 0.029 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.911 0.288 0.197 1.00 0.00 C ATOM 348 OH TYR A 26 -10.166 0.804 0.314 1.00 0.00 O ATOM 0 H TYR A 26 -3.609 0.138 0.148 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.588 -2.484 0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.627 -0.511 -1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.372 -2.091 -1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.338 -2.690 -0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.691 1.289 -0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.590 -1.758 0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.953 2.217 0.119 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.111 1.777 0.416 1.00 0.00 H new ATOM 357 N CYS A 27 -3.116 -4.041 -0.714 1.00 0.00 N ATOM 358 CA CYS A 27 -2.283 -4.952 -1.491 1.00 0.00 C ATOM 359 C CYS A 27 -3.124 -5.906 -2.321 1.00 0.00 C ATOM 360 O CYS A 27 -4.254 -6.211 -1.948 1.00 0.00 O ATOM 361 CB CYS A 27 -1.268 -5.712 -0.624 1.00 0.00 C ATOM 362 SG CYS A 27 -0.361 -4.713 0.569 1.00 0.00 S ATOM 0 H CYS A 27 -3.754 -4.520 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.705 -4.332 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.795 -6.500 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.550 -6.201 -1.282 1.00 0.00 H new ATOM 366 N LYS A 28 -2.568 -6.365 -3.451 1.00 0.00 N ATOM 367 CA LYS A 28 -3.262 -7.233 -4.393 1.00 0.00 C ATOM 368 C LYS A 28 -2.370 -8.427 -4.732 1.00 0.00 C ATOM 369 O LYS A 28 -1.959 -8.605 -5.882 1.00 0.00 O ATOM 370 CB LYS A 28 -3.680 -6.442 -5.639 1.00 0.00 C ATOM 371 CG LYS A 28 -2.518 -5.616 -6.209 1.00 0.00 C ATOM 372 CD LYS A 28 -2.737 -5.195 -7.667 1.00 0.00 C ATOM 373 CE LYS A 28 -2.878 -6.385 -8.631 1.00 0.00 C ATOM 374 NZ LYS A 28 -1.905 -7.465 -8.352 1.00 0.00 N ATOM 0 H LYS A 28 -1.614 -6.138 -3.733 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.177 -7.617 -3.943 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.044 -7.131 -6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.508 -5.779 -5.387 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.379 -4.725 -5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.599 -6.197 -6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.634 -4.579 -7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.901 -4.574 -7.988 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.889 -6.786 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.743 -6.036 -9.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.840 -8.096 -9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.971 -7.050 -8.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.219 -8.010 -7.523 1.00 0.00 H new ATOM 384 N THR A 29 -2.071 -9.231 -3.714 1.00 0.00 N ATOM 385 CA THR A 29 -1.306 -10.451 -3.773 1.00 0.00 C ATOM 386 C THR A 29 -1.603 -11.143 -2.445 1.00 0.00 C ATOM 387 O THR A 29 -1.793 -10.473 -1.432 1.00 0.00 O ATOM 388 CB THR A 29 0.189 -10.162 -3.998 1.00 0.00 C ATOM 389 OG1 THR A 29 0.925 -11.366 -4.038 1.00 0.00 O ATOM 390 CG2 THR A 29 0.806 -9.221 -2.955 1.00 0.00 C ATOM 0 H THR A 29 -2.384 -9.023 -2.766 1.00 0.00 H new ATOM 0 HA THR A 29 -1.576 -11.090 -4.614 1.00 0.00 H new ATOM 0 HB THR A 29 0.246 -9.648 -4.957 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.873 -11.165 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.861 -9.067 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.286 -8.263 -2.977 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.710 -9.664 -1.964 1.00 0.00 H new ATOM 398 N THR A 30 -1.713 -12.465 -2.473 1.00 0.00 N ATOM 399 CA THR A 30 -2.004 -13.317 -1.333 1.00 0.00 C ATOM 400 C THR A 30 -1.732 -14.762 -1.763 1.00 0.00 C ATOM 401 O THR A 30 -1.144 -14.988 -2.819 1.00 0.00 O ATOM 402 CB THR A 30 -3.445 -13.088 -0.829 1.00 0.00 C ATOM 403 OG1 THR A 30 -3.683 -13.848 0.339 1.00 0.00 O ATOM 404 CG2 THR A 30 -4.506 -13.440 -1.880 1.00 0.00 C ATOM 0 H THR A 30 -1.595 -12.996 -3.336 1.00 0.00 H new ATOM 0 HA THR A 30 -1.365 -13.077 -0.483 1.00 0.00 H new ATOM 0 HB THR A 30 -3.531 -12.023 -0.613 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.327 -14.753 0.219 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.499 -13.259 -1.469 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.361 -12.821 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.413 -14.491 -2.153 1.00 0.00 H new HETATM 412 N NH2 A 31 -2.164 -15.735 -0.967 1.00 0.00 N TER 415 NH2 A 31