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 USER MOD Single : A 3 GLN : amide:sc= 0.347 K(o=0.35,f=-4.6!) USER MOD Single : A 5 GLN : amide:sc= 1.2 K(o=1.2,f=-0.097) USER MOD Single : A 6 SER OG : rot 37:sc= 1.16 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 12 GLN : amide:sc= 0.908 K(o=0.91,f=-0.13) 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 37:sc= 0.646 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.13 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= 1.19 (180deg=1.04) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0891 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.217 10.383 10.253 1.00 0.00 N HETATM 2 CA PCA A 1 -3.307 9.432 10.384 1.00 0.00 C HETATM 3 CB PCA A 1 -4.533 10.294 10.721 1.00 0.00 C HETATM 4 CG PCA A 1 -4.187 11.615 10.031 1.00 0.00 C HETATM 5 CD PCA A 1 -2.669 11.608 9.987 1.00 0.00 C HETATM 6 OE PCA A 1 -2.016 12.622 9.819 1.00 0.00 O HETATM 7 C PCA A 1 -3.451 8.692 9.054 1.00 0.00 C HETATM 8 O PCA A 1 -4.472 8.801 8.381 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.099 10.901 11.147 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.160 8.673 11.152 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.456 9.861 10.335 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.664 10.416 11.796 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -4.617 11.669 9.031 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.568 12.470 10.589 1.00 0.00 H new ATOM 14 N THR A 2 -2.406 7.964 8.661 1.00 0.00 N ATOM 15 CA THR A 2 -2.330 7.186 7.447 1.00 0.00 C ATOM 16 C THR A 2 -1.333 6.074 7.761 1.00 0.00 C ATOM 17 O THR A 2 -0.365 6.298 8.486 1.00 0.00 O ATOM 18 CB THR A 2 -1.840 8.049 6.269 1.00 0.00 C ATOM 19 OG1 THR A 2 -0.666 8.753 6.617 1.00 0.00 O ATOM 20 CG2 THR A 2 -2.877 9.069 5.796 1.00 0.00 C ATOM 0 H THR A 2 -1.552 7.905 9.216 1.00 0.00 H new ATOM 0 HA THR A 2 -3.302 6.794 7.149 1.00 0.00 H new ATOM 0 HB THR A 2 -1.649 7.348 5.456 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.371 9.293 5.855 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.469 9.644 4.965 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.777 8.548 5.470 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.125 9.743 6.616 1.00 0.00 H new ATOM 28 N GLN A 3 -1.588 4.876 7.251 1.00 0.00 N ATOM 29 CA GLN A 3 -0.638 3.771 7.277 1.00 0.00 C ATOM 30 C GLN A 3 0.593 4.122 6.442 1.00 0.00 C ATOM 31 O GLN A 3 1.718 3.822 6.831 1.00 0.00 O ATOM 32 CB GLN A 3 -1.279 2.517 6.683 1.00 0.00 C ATOM 33 CG GLN A 3 -2.432 1.981 7.528 1.00 0.00 C ATOM 34 CD GLN A 3 -3.024 0.740 6.985 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.673 0.217 5.931 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.948 0.280 7.795 1.00 0.00 N ATOM 0 H GLN A 3 -2.473 4.641 6.801 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.349 3.589 8.312 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.644 2.742 5.681 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.520 1.741 6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.075 1.793 8.541 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.207 2.744 7.600 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.173 0.785 8.652 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.442 -0.583 7.568 1.00 0.00 H new ATOM 43 N CYS A 4 0.349 4.690 5.259 1.00 0.00 N ATOM 44 CA CYS A 4 1.337 4.914 4.218 1.00 0.00 C ATOM 45 C CYS A 4 1.251 6.343 3.725 1.00 0.00 C ATOM 46 O CYS A 4 0.163 6.901 3.588 1.00 0.00 O ATOM 47 CB CYS A 4 1.102 3.960 3.046 1.00 0.00 C ATOM 48 SG CYS A 4 -0.602 3.863 2.428 1.00 0.00 S ATOM 0 H CYS A 4 -0.581 5.017 4.996 1.00 0.00 H new ATOM 0 HA CYS A 4 2.327 4.730 4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.749 4.261 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.415 2.961 3.348 1.00 0.00 H new ATOM 52 N GLN A 5 2.417 6.907 3.428 1.00 0.00 N ATOM 53 CA GLN A 5 2.549 8.237 2.857 1.00 0.00 C ATOM 54 C GLN A 5 2.186 8.208 1.371 1.00 0.00 C ATOM 55 O GLN A 5 1.703 9.198 0.827 1.00 0.00 O ATOM 56 CB GLN A 5 3.990 8.710 3.051 1.00 0.00 C ATOM 57 CG GLN A 5 4.274 8.897 4.547 1.00 0.00 C ATOM 58 CD GLN A 5 5.770 8.960 4.819 1.00 0.00 C ATOM 59 OE1 GLN A 5 6.319 10.021 5.102 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.436 7.815 4.733 1.00 0.00 N ATOM 0 H GLN A 5 3.312 6.442 3.581 1.00 0.00 H new ATOM 0 HA GLN A 5 1.870 8.928 3.356 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.682 7.982 2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.150 9.649 2.520 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.799 9.813 4.898 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.834 8.074 5.109 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.943 6.955 4.495 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.441 7.796 4.905 1.00 0.00 H new ATOM 67 N SER A 6 2.468 7.086 0.700 1.00 0.00 N ATOM 68 CA SER A 6 2.338 6.885 -0.737 1.00 0.00 C ATOM 69 C SER A 6 2.628 5.411 -1.002 1.00 0.00 C ATOM 70 O SER A 6 3.079 4.710 -0.098 1.00 0.00 O ATOM 71 CB SER A 6 3.343 7.771 -1.495 1.00 0.00 C ATOM 72 OG SER A 6 2.859 9.089 -1.633 1.00 0.00 O ATOM 0 H SER A 6 2.811 6.252 1.176 1.00 0.00 H new ATOM 0 HA SER A 6 1.339 7.156 -1.080 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.294 7.784 -0.963 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.535 7.346 -2.480 1.00 0.00 H new ATOM 0 HG SER A 6 2.367 9.343 -0.824 1.00 0.00 H new ATOM 77 N VAL A 7 2.388 4.929 -2.228 1.00 0.00 N ATOM 78 CA VAL A 7 2.570 3.537 -2.597 1.00 0.00 C ATOM 79 C VAL A 7 3.930 2.987 -2.149 1.00 0.00 C ATOM 80 O VAL A 7 4.002 1.856 -1.679 1.00 0.00 O ATOM 81 CB VAL A 7 2.292 3.396 -4.102 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.400 3.971 -4.991 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.043 1.933 -4.443 1.00 0.00 C ATOM 0 H VAL A 7 2.057 5.512 -2.997 1.00 0.00 H new ATOM 0 HA VAL A 7 1.855 2.910 -2.064 1.00 0.00 H new ATOM 0 HB VAL A 7 1.402 3.989 -4.313 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.133 3.835 -6.039 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.519 5.034 -4.782 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.337 3.454 -4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.846 1.837 -5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.922 1.344 -4.181 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.182 1.570 -3.881 1.00 0.00 H new ATOM 93 N ARG A 8 4.985 3.808 -2.235 1.00 0.00 N ATOM 94 CA ARG A 8 6.323 3.501 -1.733 1.00 0.00 C ATOM 95 C ARG A 8 6.284 2.859 -0.342 1.00 0.00 C ATOM 96 O ARG A 8 6.985 1.882 -0.092 1.00 0.00 O ATOM 97 CB ARG A 8 7.188 4.771 -1.695 1.00 0.00 C ATOM 98 CG ARG A 8 7.895 5.077 -3.023 1.00 0.00 C ATOM 99 CD ARG A 8 6.930 5.393 -4.173 1.00 0.00 C ATOM 100 NE ARG A 8 7.652 5.709 -5.417 1.00 0.00 N ATOM 101 CZ ARG A 8 8.218 6.890 -5.716 1.00 0.00 C ATOM 102 NH1 ARG A 8 8.186 7.890 -4.830 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.816 7.063 -6.901 1.00 0.00 N ATOM 0 H ARG A 8 4.925 4.729 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 8 6.765 2.780 -2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.560 5.620 -1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.937 4.666 -0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.567 5.923 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.512 4.223 -3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.272 4.541 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.296 6.235 -3.896 1.00 0.00 H new ATOM 0 HE ARG A 8 7.729 4.967 -6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.732 7.757 -3.927 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.616 8.787 -5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.842 6.299 -7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.246 7.959 -7.129 1.00 0.00 H new ATOM 114 N ASP A 9 5.468 3.391 0.569 1.00 0.00 N ATOM 115 CA ASP A 9 5.379 2.846 1.910 1.00 0.00 C ATOM 116 C ASP A 9 4.827 1.429 1.856 1.00 0.00 C ATOM 117 O ASP A 9 5.392 0.511 2.457 1.00 0.00 O ATOM 118 CB ASP A 9 4.524 3.766 2.790 1.00 0.00 C ATOM 119 CG ASP A 9 5.345 4.644 3.717 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.446 4.213 4.123 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.847 5.761 3.985 1.00 0.00 O ATOM 0 H ASP A 9 4.865 4.195 0.397 1.00 0.00 H new ATOM 0 HA ASP A 9 6.372 2.795 2.357 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.909 4.400 2.151 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.843 3.158 3.386 1.00 0.00 H new ATOM 125 N CYS A 10 3.761 1.210 1.078 1.00 0.00 N ATOM 126 CA CYS A 10 3.338 -0.164 0.883 1.00 0.00 C ATOM 127 C CYS A 10 4.447 -0.980 0.225 1.00 0.00 C ATOM 128 O CYS A 10 4.555 -2.157 0.524 1.00 0.00 O ATOM 129 CB CYS A 10 2.025 -0.366 0.115 1.00 0.00 C ATOM 130 SG CYS A 10 0.941 -1.652 0.792 1.00 0.00 S ATOM 0 H CYS A 10 3.209 1.924 0.602 1.00 0.00 H new ATOM 0 HA CYS A 10 3.132 -0.519 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.480 0.578 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.260 -0.616 -0.920 1.00 0.00 H new ATOM 134 N GLN A 11 5.249 -0.410 -0.685 1.00 0.00 N ATOM 135 CA GLN A 11 6.337 -1.160 -1.311 1.00 0.00 C ATOM 136 C GLN A 11 7.329 -1.648 -0.248 1.00 0.00 C ATOM 137 O GLN A 11 7.867 -2.745 -0.371 1.00 0.00 O ATOM 138 CB GLN A 11 7.056 -0.372 -2.420 1.00 0.00 C ATOM 139 CG GLN A 11 6.147 -0.068 -3.615 1.00 0.00 C ATOM 140 CD GLN A 11 6.881 0.740 -4.681 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.611 1.921 -4.879 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.822 0.111 -5.377 1.00 0.00 N ATOM 0 H GLN A 11 5.164 0.557 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 11 5.885 -2.023 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.433 0.564 -2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.920 -0.941 -2.762 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.787 -1.002 -4.047 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.271 0.485 -3.276 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.024 -0.871 -5.190 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.342 0.610 -6.098 1.00 0.00 H new ATOM 149 N GLN A 12 7.560 -0.863 0.814 1.00 0.00 N ATOM 150 CA GLN A 12 8.307 -1.357 1.971 1.00 0.00 C ATOM 151 C GLN A 12 7.618 -2.603 2.549 1.00 0.00 C ATOM 152 O GLN A 12 8.270 -3.588 2.889 1.00 0.00 O ATOM 153 CB GLN A 12 8.462 -0.285 3.066 1.00 0.00 C ATOM 154 CG GLN A 12 9.018 1.055 2.565 1.00 0.00 C ATOM 155 CD GLN A 12 9.540 1.916 3.718 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.678 1.729 4.137 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.769 2.860 4.256 1.00 0.00 N ATOM 0 H GLN A 12 7.244 0.103 0.893 1.00 0.00 H new ATOM 0 HA GLN A 12 9.308 -1.617 1.626 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.490 -0.112 3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.121 -0.670 3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.823 0.872 1.854 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.237 1.596 2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.824 3.010 3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.124 3.433 5.022 1.00 0.00 H new ATOM 164 N TYR A 13 6.292 -2.537 2.681 1.00 0.00 N ATOM 165 CA TYR A 13 5.467 -3.550 3.332 1.00 0.00 C ATOM 166 C TYR A 13 5.279 -4.835 2.505 1.00 0.00 C ATOM 167 O TYR A 13 5.093 -5.913 3.068 1.00 0.00 O ATOM 168 CB TYR A 13 4.099 -2.922 3.643 1.00 0.00 C ATOM 169 CG TYR A 13 3.435 -3.441 4.901 1.00 0.00 C ATOM 170 CD1 TYR A 13 2.612 -4.583 4.852 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.631 -2.775 6.125 1.00 0.00 C ATOM 172 CE1 TYR A 13 1.974 -5.045 6.016 1.00 0.00 C ATOM 173 CE2 TYR A 13 2.996 -3.239 7.289 1.00 0.00 C ATOM 174 CZ TYR A 13 2.167 -4.371 7.235 1.00 0.00 C ATOM 175 OH TYR A 13 1.552 -4.814 8.367 1.00 0.00 O ATOM 0 H TYR A 13 5.748 -1.751 2.326 1.00 0.00 H new ATOM 0 HA TYR A 13 5.986 -3.861 4.239 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.222 -1.843 3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.433 -3.098 2.798 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.471 -5.105 3.917 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.271 -1.906 6.170 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.337 -5.916 5.974 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.146 -2.724 8.227 1.00 0.00 H new ATOM 0 HH TYR A 13 1.794 -4.234 9.119 1.00 0.00 H new ATOM 184 N CYS A 14 5.234 -4.712 1.177 1.00 0.00 N ATOM 185 CA CYS A 14 4.665 -5.682 0.243 1.00 0.00 C ATOM 186 C CYS A 14 5.445 -5.636 -1.062 1.00 0.00 C ATOM 187 O CYS A 14 5.750 -4.557 -1.556 1.00 0.00 O ATOM 188 CB CYS A 14 3.205 -5.313 -0.063 1.00 0.00 C ATOM 189 SG CYS A 14 2.027 -5.811 1.211 1.00 0.00 S ATOM 0 H CYS A 14 5.612 -3.893 0.702 1.00 0.00 H new ATOM 0 HA CYS A 14 4.716 -6.676 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.137 -4.234 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.917 -5.774 -1.008 1.00 0.00 H new ATOM 193 N LEU A 15 5.706 -6.803 -1.657 1.00 0.00 N ATOM 194 CA LEU A 15 6.375 -6.889 -2.951 1.00 0.00 C ATOM 195 C LEU A 15 5.551 -6.146 -4.012 1.00 0.00 C ATOM 196 O LEU A 15 6.084 -5.310 -4.737 1.00 0.00 O ATOM 197 CB LEU A 15 6.606 -8.368 -3.313 1.00 0.00 C ATOM 198 CG LEU A 15 7.816 -8.659 -4.221 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.802 -7.874 -5.535 1.00 0.00 C ATOM 200 CD2 LEU A 15 9.149 -8.436 -3.493 1.00 0.00 C ATOM 0 H LEU A 15 5.460 -7.708 -1.256 1.00 0.00 H new ATOM 0 HA LEU A 15 7.351 -6.407 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.726 -8.933 -2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.709 -8.746 -3.804 1.00 0.00 H new ATOM 0 HG LEU A 15 7.724 -9.715 -4.477 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.684 -8.131 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.905 -8.126 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.807 -6.805 -5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.975 -8.653 -4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.214 -7.399 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.206 -9.097 -2.628 1.00 0.00 H new ATOM 211 N THR A 16 4.244 -6.436 -4.077 1.00 0.00 N ATOM 212 CA THR A 16 3.354 -5.901 -5.106 1.00 0.00 C ATOM 213 C THR A 16 2.095 -5.263 -4.504 1.00 0.00 C ATOM 214 O THR A 16 1.018 -5.868 -4.516 1.00 0.00 O ATOM 215 CB THR A 16 3.007 -7.016 -6.106 1.00 0.00 C ATOM 216 OG1 THR A 16 4.167 -7.754 -6.436 1.00 0.00 O ATOM 217 CG2 THR A 16 2.429 -6.410 -7.387 1.00 0.00 C ATOM 0 H THR A 16 3.776 -7.052 -3.412 1.00 0.00 H new ATOM 0 HA THR A 16 3.872 -5.101 -5.634 1.00 0.00 H new ATOM 0 HB THR A 16 2.272 -7.675 -5.644 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.934 -8.462 -7.072 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.186 -7.207 -8.089 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.525 -5.849 -7.149 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.163 -5.741 -7.837 1.00 0.00 H new ATOM 225 N PRO A 17 2.202 -4.042 -3.962 1.00 0.00 N ATOM 226 CA PRO A 17 1.062 -3.341 -3.440 1.00 0.00 C ATOM 227 C PRO A 17 0.019 -3.041 -4.519 1.00 0.00 C ATOM 228 O PRO A 17 0.353 -2.840 -5.684 1.00 0.00 O ATOM 229 CB PRO A 17 1.596 -2.115 -2.697 1.00 0.00 C ATOM 230 CG PRO A 17 3.100 -2.100 -2.901 1.00 0.00 C ATOM 231 CD PRO A 17 3.368 -3.517 -3.304 1.00 0.00 C ATOM 0 HA PRO A 17 0.504 -3.957 -2.735 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.144 -1.201 -3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.350 -2.168 -1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.401 -1.391 -3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.633 -1.826 -1.991 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.230 -3.563 -3.970 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.610 -4.119 -2.428 1.00 0.00 H new ATOM 236 N ASP A 18 -1.248 -3.031 -4.111 1.00 0.00 N ATOM 237 CA ASP A 18 -2.378 -2.566 -4.890 1.00 0.00 C ATOM 238 C ASP A 18 -2.261 -1.047 -4.959 1.00 0.00 C ATOM 239 O ASP A 18 -2.199 -0.465 -6.038 1.00 0.00 O ATOM 240 CB ASP A 18 -3.677 -3.012 -4.187 1.00 0.00 C ATOM 241 CG ASP A 18 -4.934 -2.864 -5.037 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.857 -3.128 -6.256 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.001 -2.553 -4.457 1.00 0.00 O ATOM 0 H ASP A 18 -1.520 -3.363 -3.186 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.394 -2.977 -5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.575 -4.056 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.800 -2.430 -3.273 1.00 0.00 H new ATOM 247 N ARG A 19 -2.235 -0.401 -3.786 1.00 0.00 N ATOM 248 CA ARG A 19 -2.183 1.046 -3.680 1.00 0.00 C ATOM 249 C ARG A 19 -1.719 1.429 -2.277 1.00 0.00 C ATOM 250 O ARG A 19 -1.879 0.650 -1.343 1.00 0.00 O ATOM 251 CB ARG A 19 -3.578 1.655 -3.933 1.00 0.00 C ATOM 252 CG ARG A 19 -4.743 0.691 -3.736 1.00 0.00 C ATOM 253 CD ARG A 19 -6.128 1.108 -4.240 1.00 0.00 C ATOM 254 NE ARG A 19 -6.940 -0.111 -4.270 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.044 -0.348 -4.978 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.799 0.661 -5.424 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.342 -1.623 -5.231 1.00 0.00 N ATOM 0 H ARG A 19 -2.250 -0.878 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.487 1.430 -4.426 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.713 2.507 -3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.611 2.039 -4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.482 -0.249 -4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.826 0.485 -2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.572 1.855 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.062 1.556 -5.232 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.620 -0.874 -3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.532 1.625 -5.223 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.642 0.467 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.735 -2.367 -4.886 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.177 -1.854 -5.769 1.00 0.00 H new ATOM 268 N CYS A 20 -1.264 2.675 -2.121 1.00 0.00 N ATOM 269 CA CYS A 20 -1.564 3.428 -0.912 1.00 0.00 C ATOM 270 C CYS A 20 -2.826 4.215 -1.244 1.00 0.00 C ATOM 271 O CYS A 20 -2.848 4.920 -2.253 1.00 0.00 O ATOM 272 CB CYS A 20 -0.421 4.372 -0.553 1.00 0.00 C ATOM 273 SG CYS A 20 -0.740 5.320 0.949 1.00 0.00 S ATOM 0 H CYS A 20 -0.696 3.173 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.699 2.773 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.494 3.794 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.250 5.060 -1.381 1.00 0.00 H new ATOM 277 N SER A 21 -3.917 4.011 -0.510 1.00 0.00 N ATOM 278 CA SER A 21 -5.218 4.550 -0.860 1.00 0.00 C ATOM 279 C SER A 21 -6.094 4.533 0.388 1.00 0.00 C ATOM 280 O SER A 21 -5.962 3.628 1.201 1.00 0.00 O ATOM 281 CB SER A 21 -5.812 3.708 -1.996 1.00 0.00 C ATOM 282 OG SER A 21 -5.384 4.254 -3.228 1.00 0.00 O ATOM 0 H SER A 21 -3.918 3.462 0.350 1.00 0.00 H new ATOM 0 HA SER A 21 -5.146 5.579 -1.212 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.488 2.671 -1.908 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.901 3.708 -1.939 1.00 0.00 H new ATOM 0 HG SER A 21 -4.464 4.580 -3.139 1.00 0.00 H new ATOM 287 N TYR A 22 -6.953 5.540 0.570 1.00 0.00 N ATOM 288 CA TYR A 22 -7.780 5.677 1.769 1.00 0.00 C ATOM 289 C TYR A 22 -6.923 5.574 3.042 1.00 0.00 C ATOM 290 O TYR A 22 -7.270 4.879 3.995 1.00 0.00 O ATOM 291 CB TYR A 22 -8.936 4.677 1.715 1.00 0.00 C ATOM 292 CG TYR A 22 -10.031 4.881 2.746 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.933 5.955 2.610 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.174 3.981 3.819 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.961 6.136 3.551 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.205 4.164 4.759 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.094 5.242 4.626 1.00 0.00 C ATOM 298 OH TYR A 22 -13.092 5.409 5.540 1.00 0.00 O ATOM 0 H TYR A 22 -7.094 6.285 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.227 6.670 1.802 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.384 4.721 0.722 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.530 3.673 1.837 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.834 6.640 1.781 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.492 3.150 3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.649 6.962 3.448 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.312 3.475 5.583 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.038 4.701 6.216 1.00 0.00 H new ATOM 307 N GLY A 23 -5.759 6.234 3.032 1.00 0.00 N ATOM 308 CA GLY A 23 -4.796 6.213 4.128 1.00 0.00 C ATOM 309 C GLY A 23 -4.372 4.802 4.554 1.00 0.00 C ATOM 310 O GLY A 23 -3.897 4.620 5.672 1.00 0.00 O ATOM 0 H GLY A 23 -5.459 6.808 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.910 6.774 3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.226 6.728 4.987 1.00 0.00 H new ATOM 314 N THR A 24 -4.531 3.818 3.667 1.00 0.00 N ATOM 315 CA THR A 24 -4.334 2.402 3.920 1.00 0.00 C ATOM 316 C THR A 24 -3.398 1.877 2.834 1.00 0.00 C ATOM 317 O THR A 24 -3.557 2.237 1.668 1.00 0.00 O ATOM 318 CB THR A 24 -5.702 1.701 3.877 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.580 2.301 4.809 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.618 0.205 4.190 1.00 0.00 C ATOM 0 H THR A 24 -4.815 4.004 2.705 1.00 0.00 H new ATOM 0 HA THR A 24 -3.892 2.214 4.899 1.00 0.00 H new ATOM 0 HB THR A 24 -6.072 1.812 2.858 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.835 3.193 4.492 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.615 -0.233 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.973 -0.284 3.460 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.206 0.065 5.189 1.00 0.00 H new ATOM 328 N CYS A 25 -2.411 1.053 3.197 1.00 0.00 N ATOM 329 CA CYS A 25 -1.567 0.384 2.217 1.00 0.00 C ATOM 330 C CYS A 25 -2.206 -0.975 1.924 1.00 0.00 C ATOM 331 O CYS A 25 -2.433 -1.783 2.821 1.00 0.00 O ATOM 332 CB CYS A 25 -0.093 0.368 2.656 1.00 0.00 C ATOM 333 SG CYS A 25 0.720 -1.220 2.799 1.00 0.00 S ATOM 0 H CYS A 25 -2.181 0.836 4.167 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.519 0.925 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.474 0.971 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.027 0.866 3.623 1.00 0.00 H new ATOM 337 N TYR A 26 -2.608 -1.162 0.667 1.00 0.00 N ATOM 338 CA TYR A 26 -3.367 -2.287 0.150 1.00 0.00 C ATOM 339 C TYR A 26 -2.432 -3.110 -0.722 1.00 0.00 C ATOM 340 O TYR A 26 -1.671 -2.508 -1.482 1.00 0.00 O ATOM 341 CB TYR A 26 -4.501 -1.729 -0.718 1.00 0.00 C ATOM 342 CG TYR A 26 -5.662 -1.151 0.064 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.553 -2.021 0.720 1.00 0.00 C ATOM 344 CD2 TYR A 26 -5.928 0.229 0.039 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.712 -1.515 1.334 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.131 0.720 0.579 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.003 -0.145 1.258 1.00 0.00 C ATOM 348 OH TYR A 26 -9.137 0.339 1.839 1.00 0.00 O ATOM 0 H TYR A 26 -2.394 -0.481 -0.062 1.00 0.00 H new ATOM 0 HA TYR A 26 -3.775 -2.900 0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.096 -0.954 -1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.874 -2.525 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.346 -3.080 0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.211 0.911 -0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.378 -2.180 1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.384 1.764 0.471 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.190 1.307 1.697 1.00 0.00 H new ATOM 357 N CYS A 27 -2.491 -4.449 -0.644 1.00 0.00 N ATOM 358 CA CYS A 27 -1.599 -5.343 -1.374 1.00 0.00 C ATOM 359 C CYS A 27 -2.357 -6.411 -2.147 1.00 0.00 C ATOM 360 O CYS A 27 -3.386 -6.894 -1.674 1.00 0.00 O ATOM 361 CB CYS A 27 -0.555 -5.978 -0.452 1.00 0.00 C ATOM 362 SG CYS A 27 0.302 -4.826 0.631 1.00 0.00 S ATOM 0 H CYS A 27 -3.170 -4.940 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.074 -4.725 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.045 -6.734 0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.183 -6.495 -1.065 1.00 0.00 H new ATOM 366 N LYS A 28 -1.829 -6.786 -3.321 1.00 0.00 N ATOM 367 CA LYS A 28 -2.423 -7.724 -4.271 1.00 0.00 C ATOM 368 C LYS A 28 -2.309 -9.165 -3.756 1.00 0.00 C ATOM 369 O LYS A 28 -1.779 -10.053 -4.419 1.00 0.00 O ATOM 370 CB LYS A 28 -1.733 -7.565 -5.639 1.00 0.00 C ATOM 371 CG LYS A 28 -1.765 -6.136 -6.209 1.00 0.00 C ATOM 372 CD LYS A 28 -2.915 -5.867 -7.189 1.00 0.00 C ATOM 373 CE LYS A 28 -4.296 -6.132 -6.576 1.00 0.00 C ATOM 374 NZ LYS A 28 -5.360 -5.433 -7.318 1.00 0.00 N ATOM 0 H LYS A 28 -0.933 -6.423 -3.645 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.484 -7.502 -4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.694 -7.882 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.210 -8.238 -6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.837 -5.430 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.820 -5.939 -6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.865 -4.831 -7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.788 -6.494 -8.071 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.495 -7.204 -6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.302 -5.806 -5.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.240 -5.984 -7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.514 -4.493 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.078 -5.328 -8.313 1.00 0.00 H new ATOM 384 N THR A 29 -2.842 -9.405 -2.563 1.00 0.00 N ATOM 385 CA THR A 29 -2.749 -10.643 -1.814 1.00 0.00 C ATOM 386 C THR A 29 -3.820 -11.628 -2.294 1.00 0.00 C ATOM 387 O THR A 29 -4.510 -12.269 -1.503 1.00 0.00 O ATOM 388 CB THR A 29 -2.857 -10.281 -0.321 1.00 0.00 C ATOM 389 OG1 THR A 29 -3.819 -9.253 -0.119 1.00 0.00 O ATOM 390 CG2 THR A 29 -1.502 -9.787 0.194 1.00 0.00 C ATOM 0 H THR A 29 -3.382 -8.695 -2.068 1.00 0.00 H new ATOM 0 HA THR A 29 -1.798 -11.152 -1.973 1.00 0.00 H new ATOM 0 HB THR A 29 -3.164 -11.175 0.221 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.873 -9.039 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.585 -9.533 1.251 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.756 -10.572 0.067 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.199 -8.904 -0.369 1.00 0.00 H new ATOM 398 N THR A 30 -3.958 -11.760 -3.615 1.00 0.00 N ATOM 399 CA THR A 30 -5.022 -12.517 -4.253 1.00 0.00 C ATOM 400 C THR A 30 -4.695 -14.015 -4.227 1.00 0.00 C ATOM 401 O THR A 30 -4.512 -14.645 -5.264 1.00 0.00 O ATOM 402 CB THR A 30 -5.227 -11.955 -5.670 1.00 0.00 C ATOM 403 OG1 THR A 30 -5.186 -10.540 -5.612 1.00 0.00 O ATOM 404 CG2 THR A 30 -6.576 -12.379 -6.262 1.00 0.00 C ATOM 0 H THR A 30 -3.315 -11.331 -4.281 1.00 0.00 H new ATOM 0 HA THR A 30 -5.963 -12.412 -3.714 1.00 0.00 H new ATOM 0 HB THR A 30 -4.434 -12.349 -6.306 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.314 -10.172 -6.511 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.681 -11.961 -7.263 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.624 -13.467 -6.316 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.383 -12.011 -5.629 1.00 0.00 H new HETATM 412 N NH2 A 31 -4.612 -14.593 -3.031 1.00 0.00 N TER 415 NH2 A 31