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 Set 1.1: A 3 GLN : amide:sc= -0.61 K(o=-0.61,f=-1.7) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= 1.01 K(o=1.9,f=-0.015) USER MOD Set 2.2: A 6 SER OG : rot 159:sc= 0.85 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 11 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 12 GLN : amide:sc= -0.038 X(o=-0.038,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 21 SER OG : rot 31:sc= 0.603 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 169:sc= 0.856 USER MOD Single : A 28 LYS NZ :NH3+ 152:sc= 0.914 (180deg=-0.191) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.209 USER MOD Single : A 30 THR OG1 : rot 41:sc= 1.63 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.826 10.535 7.108 1.00 0.00 N HETATM 2 CA PCA A 1 1.030 9.100 7.119 1.00 0.00 C HETATM 3 CB PCA A 1 2.456 8.907 7.651 1.00 0.00 C HETATM 4 CG PCA A 1 2.650 10.156 8.512 1.00 0.00 C HETATM 5 CD PCA A 1 1.657 11.157 7.945 1.00 0.00 C HETATM 6 OE PCA A 1 1.753 12.356 8.143 1.00 0.00 O HETATM 7 C PCA A 1 0.012 8.458 8.059 1.00 0.00 C HETATM 8 O PCA A 1 -0.046 8.818 9.231 1.00 0.00 O HETATM 0 H2 PCA A 1 1.516 10.979 6.469 1.00 0.00 H new HETATM 0 HA PCA A 1 0.904 8.644 6.137 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.553 7.991 8.234 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.187 8.850 6.845 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.451 9.950 9.564 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.672 10.529 8.448 1.00 0.00 H new ATOM 14 N THR A 2 -0.782 7.515 7.548 1.00 0.00 N ATOM 15 CA THR A 2 -1.661 6.677 8.355 1.00 0.00 C ATOM 16 C THR A 2 -0.965 5.324 8.513 1.00 0.00 C ATOM 17 O THR A 2 0.122 5.267 9.082 1.00 0.00 O ATOM 18 CB THR A 2 -3.063 6.670 7.728 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.488 7.998 7.506 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.117 6.008 8.626 1.00 0.00 C ATOM 0 H THR A 2 -0.831 7.312 6.550 1.00 0.00 H new ATOM 0 HA THR A 2 -1.832 7.047 9.366 1.00 0.00 H new ATOM 0 HB THR A 2 -2.980 6.101 6.802 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.382 7.993 7.104 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.087 6.034 8.129 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.834 4.973 8.817 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.180 6.547 9.571 1.00 0.00 H new ATOM 28 N GLN A 3 -1.522 4.248 7.957 1.00 0.00 N ATOM 29 CA GLN A 3 -0.756 3.014 7.783 1.00 0.00 C ATOM 30 C GLN A 3 0.413 3.282 6.831 1.00 0.00 C ATOM 31 O GLN A 3 1.488 2.707 6.966 1.00 0.00 O ATOM 32 CB GLN A 3 -1.632 1.902 7.202 1.00 0.00 C ATOM 33 CG GLN A 3 -2.869 1.605 8.053 1.00 0.00 C ATOM 34 CD GLN A 3 -3.738 0.551 7.467 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.344 -0.266 6.640 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.936 0.531 8.010 1.00 0.00 N ATOM 0 H GLN A 3 -2.485 4.205 7.624 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.389 2.692 8.757 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.949 2.184 6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.038 0.993 7.105 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.552 1.295 9.049 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.448 2.520 8.174 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.199 1.242 8.692 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.602 -0.196 7.749 1.00 0.00 H new ATOM 43 N CYS A 4 0.161 4.149 5.848 1.00 0.00 N ATOM 44 CA CYS A 4 1.090 4.578 4.821 1.00 0.00 C ATOM 45 C CYS A 4 0.840 6.048 4.535 1.00 0.00 C ATOM 46 O CYS A 4 -0.191 6.601 4.922 1.00 0.00 O ATOM 47 CB CYS A 4 0.843 3.791 3.537 1.00 0.00 C ATOM 48 SG CYS A 4 -0.875 3.818 2.947 1.00 0.00 S ATOM 0 H CYS A 4 -0.753 4.592 5.749 1.00 0.00 H new ATOM 0 HA CYS A 4 2.112 4.412 5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.488 4.189 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.141 2.755 3.699 1.00 0.00 H new ATOM 52 N GLN A 5 1.792 6.649 3.829 1.00 0.00 N ATOM 53 CA GLN A 5 1.680 7.941 3.181 1.00 0.00 C ATOM 54 C GLN A 5 1.425 7.737 1.685 1.00 0.00 C ATOM 55 O GLN A 5 0.636 8.466 1.087 1.00 0.00 O ATOM 56 CB GLN A 5 2.989 8.707 3.394 1.00 0.00 C ATOM 57 CG GLN A 5 2.789 10.196 3.098 1.00 0.00 C ATOM 58 CD GLN A 5 4.103 10.892 2.761 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.601 11.700 3.537 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.676 10.593 1.600 1.00 0.00 N ATOM 0 H GLN A 5 2.708 6.222 3.689 1.00 0.00 H new ATOM 0 HA GLN A 5 0.851 8.509 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.332 8.576 4.420 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.765 8.301 2.745 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.094 10.310 2.266 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.334 10.680 3.962 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.238 9.917 0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.554 11.040 1.334 1.00 0.00 H new ATOM 67 N SER A 6 2.124 6.776 1.072 1.00 0.00 N ATOM 68 CA SER A 6 2.222 6.649 -0.377 1.00 0.00 C ATOM 69 C SER A 6 2.371 5.176 -0.738 1.00 0.00 C ATOM 70 O SER A 6 2.770 4.377 0.097 1.00 0.00 O ATOM 71 CB SER A 6 3.433 7.443 -0.899 1.00 0.00 C ATOM 72 OG SER A 6 3.951 8.335 0.072 1.00 0.00 O ATOM 0 H SER A 6 2.642 6.058 1.579 1.00 0.00 H new ATOM 0 HA SER A 6 1.320 7.050 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.215 6.748 -1.205 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.141 8.005 -1.786 1.00 0.00 H new ATOM 0 HG SER A 6 4.878 8.560 -0.152 1.00 0.00 H new ATOM 77 N VAL A 7 2.102 4.791 -1.986 1.00 0.00 N ATOM 78 CA VAL A 7 2.189 3.403 -2.401 1.00 0.00 C ATOM 79 C VAL A 7 3.552 2.777 -2.053 1.00 0.00 C ATOM 80 O VAL A 7 3.618 1.605 -1.694 1.00 0.00 O ATOM 81 CB VAL A 7 1.844 3.345 -3.897 1.00 0.00 C ATOM 82 CG1 VAL A 7 2.935 3.933 -4.801 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.539 1.909 -4.294 1.00 0.00 C ATOM 0 H VAL A 7 1.820 5.432 -2.728 1.00 0.00 H new ATOM 0 HA VAL A 7 1.473 2.793 -1.851 1.00 0.00 H new ATOM 0 HB VAL A 7 0.964 3.971 -4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.623 3.858 -5.843 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.095 4.980 -4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.863 3.379 -4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.294 1.869 -5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.411 1.285 -4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.693 1.543 -3.713 1.00 0.00 H new ATOM 93 N ARG A 8 4.628 3.571 -2.111 1.00 0.00 N ATOM 94 CA ARG A 8 5.971 3.174 -1.696 1.00 0.00 C ATOM 95 C ARG A 8 6.006 2.530 -0.306 1.00 0.00 C ATOM 96 O ARG A 8 6.735 1.561 -0.105 1.00 0.00 O ATOM 97 CB ARG A 8 6.925 4.374 -1.757 1.00 0.00 C ATOM 98 CG ARG A 8 7.315 4.690 -3.206 1.00 0.00 C ATOM 99 CD ARG A 8 8.272 5.889 -3.254 1.00 0.00 C ATOM 100 NE ARG A 8 8.955 5.999 -4.556 1.00 0.00 N ATOM 101 CZ ARG A 8 8.413 6.459 -5.695 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.138 6.864 -5.711 1.00 0.00 N ATOM 103 NH2 ARG A 8 9.148 6.513 -6.811 1.00 0.00 N ATOM 0 H ARG A 8 4.584 4.530 -2.457 1.00 0.00 H new ATOM 0 HA ARG A 8 6.302 2.410 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.449 5.245 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.821 4.162 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.789 3.820 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.421 4.907 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.715 6.805 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.015 5.792 -2.462 1.00 0.00 H new ATOM 0 HE ARG A 8 9.929 5.698 -4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.579 6.823 -4.859 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.725 7.214 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.120 6.205 -6.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.736 6.862 -7.676 1.00 0.00 H new ATOM 114 N ASP A 9 5.221 3.034 0.648 1.00 0.00 N ATOM 115 CA ASP A 9 5.087 2.427 1.957 1.00 0.00 C ATOM 116 C ASP A 9 4.616 0.986 1.766 1.00 0.00 C ATOM 117 O ASP A 9 5.243 0.034 2.242 1.00 0.00 O ATOM 118 CB ASP A 9 4.063 3.259 2.729 1.00 0.00 C ATOM 119 CG ASP A 9 4.592 4.630 3.108 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.601 4.680 3.836 1.00 0.00 O ATOM 121 OD2 ASP A 9 3.954 5.609 2.662 1.00 0.00 O ATOM 0 H ASP A 9 4.662 3.878 0.526 1.00 0.00 H new ATOM 0 HA ASP A 9 6.025 2.406 2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.164 3.375 2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.772 2.723 3.633 1.00 0.00 H new ATOM 125 N CYS A 10 3.538 0.818 0.992 1.00 0.00 N ATOM 126 CA CYS A 10 3.087 -0.525 0.686 1.00 0.00 C ATOM 127 C CYS A 10 4.140 -1.329 -0.055 1.00 0.00 C ATOM 128 O CYS A 10 4.190 -2.529 0.140 1.00 0.00 O ATOM 129 CB CYS A 10 1.755 -0.643 -0.065 1.00 0.00 C ATOM 130 SG CYS A 10 0.643 -1.858 0.689 1.00 0.00 S ATOM 0 H CYS A 10 2.985 1.571 0.583 1.00 0.00 H new ATOM 0 HA CYS A 10 2.910 -0.939 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.265 0.330 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.948 -0.924 -1.100 1.00 0.00 H new ATOM 134 N GLN A 11 4.951 -0.731 -0.930 1.00 0.00 N ATOM 135 CA GLN A 11 5.974 -1.497 -1.644 1.00 0.00 C ATOM 136 C GLN A 11 6.948 -2.181 -0.672 1.00 0.00 C ATOM 137 O GLN A 11 7.556 -3.186 -1.029 1.00 0.00 O ATOM 138 CB GLN A 11 6.723 -0.633 -2.666 1.00 0.00 C ATOM 139 CG GLN A 11 5.809 -0.168 -3.809 1.00 0.00 C ATOM 140 CD GLN A 11 6.548 0.739 -4.788 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.219 1.912 -4.935 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.558 0.208 -5.470 1.00 0.00 N ATOM 0 H GLN A 11 4.921 0.263 -1.158 1.00 0.00 H new ATOM 0 HA GLN A 11 5.457 -2.280 -2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.146 0.237 -2.164 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.558 -1.201 -3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.420 -1.037 -4.340 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.952 0.364 -3.396 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.811 -0.770 -5.329 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.080 0.779 -6.135 1.00 0.00 H new ATOM 149 N GLN A 12 7.098 -1.656 0.549 1.00 0.00 N ATOM 150 CA GLN A 12 7.831 -2.349 1.602 1.00 0.00 C ATOM 151 C GLN A 12 6.959 -3.463 2.194 1.00 0.00 C ATOM 152 O GLN A 12 7.423 -4.582 2.398 1.00 0.00 O ATOM 153 CB GLN A 12 8.259 -1.354 2.689 1.00 0.00 C ATOM 154 CG GLN A 12 9.117 -0.217 2.114 1.00 0.00 C ATOM 155 CD GLN A 12 9.484 0.805 3.183 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.655 0.997 3.494 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.486 1.475 3.750 1.00 0.00 N ATOM 0 H GLN A 12 6.719 -0.751 0.828 1.00 0.00 H new ATOM 0 HA GLN A 12 8.729 -2.799 1.180 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.374 -0.935 3.168 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.821 -1.879 3.462 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.026 -0.631 1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.574 0.277 1.308 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.523 1.291 3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.683 2.173 4.467 1.00 0.00 H new ATOM 164 N TYR A 13 5.699 -3.143 2.497 1.00 0.00 N ATOM 165 CA TYR A 13 4.771 -4.042 3.186 1.00 0.00 C ATOM 166 C TYR A 13 4.423 -5.305 2.385 1.00 0.00 C ATOM 167 O TYR A 13 4.234 -6.379 2.950 1.00 0.00 O ATOM 168 CB TYR A 13 3.486 -3.261 3.478 1.00 0.00 C ATOM 169 CG TYR A 13 2.556 -3.908 4.486 1.00 0.00 C ATOM 170 CD1 TYR A 13 2.963 -4.061 5.824 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.269 -4.325 4.099 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.097 -4.649 6.761 1.00 0.00 C ATOM 173 CE2 TYR A 13 0.400 -4.907 5.037 1.00 0.00 C ATOM 174 CZ TYR A 13 0.818 -5.075 6.367 1.00 0.00 C ATOM 175 OH TYR A 13 -0.021 -5.636 7.284 1.00 0.00 O ATOM 0 H TYR A 13 5.289 -2.238 2.267 1.00 0.00 H new ATOM 0 HA TYR A 13 5.262 -4.384 4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.756 -2.269 3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.943 -3.122 2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.943 -3.726 6.131 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.948 -4.197 3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.415 -4.774 7.786 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.587 -5.225 4.736 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.867 -5.875 6.850 1.00 0.00 H new ATOM 184 N CYS A 14 4.259 -5.135 1.074 1.00 0.00 N ATOM 185 CA CYS A 14 3.668 -6.074 0.131 1.00 0.00 C ATOM 186 C CYS A 14 4.541 -6.124 -1.113 1.00 0.00 C ATOM 187 O CYS A 14 5.019 -5.096 -1.583 1.00 0.00 O ATOM 188 CB CYS A 14 2.257 -5.613 -0.272 1.00 0.00 C ATOM 189 SG CYS A 14 0.959 -6.050 0.908 1.00 0.00 S ATOM 0 H CYS A 14 4.558 -4.275 0.614 1.00 0.00 H new ATOM 0 HA CYS A 14 3.600 -7.057 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.265 -4.531 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.010 -6.046 -1.241 1.00 0.00 H new ATOM 193 N LEU A 15 4.689 -7.317 -1.687 1.00 0.00 N ATOM 194 CA LEU A 15 5.411 -7.517 -2.933 1.00 0.00 C ATOM 195 C LEU A 15 4.558 -7.079 -4.128 1.00 0.00 C ATOM 196 O LEU A 15 5.082 -6.927 -5.229 1.00 0.00 O ATOM 197 CB LEU A 15 5.831 -8.991 -3.069 1.00 0.00 C ATOM 198 CG LEU A 15 7.062 -9.407 -2.239 1.00 0.00 C ATOM 199 CD1 LEU A 15 8.353 -8.753 -2.751 1.00 0.00 C ATOM 200 CD2 LEU A 15 6.911 -9.142 -0.737 1.00 0.00 C ATOM 0 H LEU A 15 4.306 -8.177 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 15 6.310 -6.901 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.989 -9.619 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.036 -9.197 -4.120 1.00 0.00 H new ATOM 0 HG LEU A 15 7.131 -10.486 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.193 -9.075 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.526 -9.050 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.258 -7.669 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.816 -9.460 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.752 -8.077 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.057 -9.701 -0.353 1.00 0.00 H new ATOM 211 N THR A 16 3.241 -6.899 -3.956 1.00 0.00 N ATOM 212 CA THR A 16 2.376 -6.454 -5.045 1.00 0.00 C ATOM 213 C THR A 16 1.198 -5.602 -4.546 1.00 0.00 C ATOM 214 O THR A 16 0.047 -6.053 -4.548 1.00 0.00 O ATOM 215 CB THR A 16 1.925 -7.670 -5.873 1.00 0.00 C ATOM 216 OG1 THR A 16 3.009 -8.541 -6.123 1.00 0.00 O ATOM 217 CG2 THR A 16 1.378 -7.212 -7.225 1.00 0.00 C ATOM 0 H THR A 16 2.757 -7.056 -3.072 1.00 0.00 H new ATOM 0 HA THR A 16 2.947 -5.793 -5.696 1.00 0.00 H new ATOM 0 HB THR A 16 1.156 -8.188 -5.300 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.698 -9.307 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.062 -8.081 -7.803 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.526 -6.551 -7.068 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.156 -6.677 -7.770 1.00 0.00 H new ATOM 225 N PRO A 17 1.462 -4.357 -4.116 1.00 0.00 N ATOM 226 CA PRO A 17 0.421 -3.507 -3.610 1.00 0.00 C ATOM 227 C PRO A 17 -0.601 -3.061 -4.660 1.00 0.00 C ATOM 228 O PRO A 17 -0.486 -3.309 -5.869 1.00 0.00 O ATOM 229 CB PRO A 17 1.099 -2.360 -2.851 1.00 0.00 C ATOM 230 CG PRO A 17 2.583 -2.478 -3.122 1.00 0.00 C ATOM 231 CD PRO A 17 2.698 -3.925 -3.506 1.00 0.00 C ATOM 0 HA PRO A 17 -0.210 -4.072 -2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.719 -1.395 -3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.894 -2.428 -1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.909 -1.813 -3.922 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.182 -2.237 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.527 -4.064 -4.200 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.914 -4.531 -2.626 1.00 0.00 H new ATOM 236 N ASP A 18 -1.639 -2.398 -4.156 1.00 0.00 N ATOM 237 CA ASP A 18 -2.667 -1.750 -4.937 1.00 0.00 C ATOM 238 C ASP A 18 -2.559 -0.251 -4.776 1.00 0.00 C ATOM 239 O ASP A 18 -2.202 0.445 -5.724 1.00 0.00 O ATOM 240 CB ASP A 18 -4.061 -2.280 -4.581 1.00 0.00 C ATOM 241 CG ASP A 18 -4.984 -2.101 -5.773 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.626 -2.678 -6.827 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.981 -1.365 -5.626 1.00 0.00 O ATOM 0 H ASP A 18 -1.785 -2.299 -3.151 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.516 -1.987 -5.990 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.003 -3.333 -4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.456 -1.746 -3.717 1.00 0.00 H new ATOM 247 N ARG A 19 -2.839 0.247 -3.573 1.00 0.00 N ATOM 248 CA ARG A 19 -2.827 1.663 -3.333 1.00 0.00 C ATOM 249 C ARG A 19 -2.572 1.926 -1.863 1.00 0.00 C ATOM 250 O ARG A 19 -3.123 1.249 -1.003 1.00 0.00 O ATOM 251 CB ARG A 19 -4.176 2.268 -3.730 1.00 0.00 C ATOM 252 CG ARG A 19 -5.392 1.394 -3.466 1.00 0.00 C ATOM 253 CD ARG A 19 -6.684 2.049 -3.972 1.00 0.00 C ATOM 254 NE ARG A 19 -7.862 1.694 -3.157 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.112 2.093 -3.450 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.342 2.736 -4.600 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.129 1.871 -2.606 1.00 0.00 N ATOM 0 H ARG A 19 -3.075 -0.320 -2.759 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.037 2.120 -3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.304 3.209 -3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.147 2.508 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.259 0.428 -3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.476 1.202 -2.396 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.561 3.132 -3.972 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.858 1.748 -5.005 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.721 1.116 -2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.573 2.919 -5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.286 3.043 -4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.962 1.391 -1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.070 2.182 -2.848 1.00 0.00 H new ATOM 268 N CYS A 20 -1.836 2.995 -1.593 1.00 0.00 N ATOM 269 CA CYS A 20 -2.001 3.702 -0.338 1.00 0.00 C ATOM 270 C CYS A 20 -3.230 4.588 -0.522 1.00 0.00 C ATOM 271 O CYS A 20 -3.211 5.494 -1.353 1.00 0.00 O ATOM 272 CB CYS A 20 -0.752 4.509 0.000 1.00 0.00 C ATOM 273 SG CYS A 20 -0.958 5.376 1.572 1.00 0.00 S ATOM 0 H CYS A 20 -1.130 3.385 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.141 3.020 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.112 3.846 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.552 5.228 -0.794 1.00 0.00 H new ATOM 277 N SER A 21 -4.348 4.255 0.124 1.00 0.00 N ATOM 278 CA SER A 21 -5.629 4.892 -0.119 1.00 0.00 C ATOM 279 C SER A 21 -6.521 4.693 1.102 1.00 0.00 C ATOM 280 O SER A 21 -6.441 3.657 1.754 1.00 0.00 O ATOM 281 CB SER A 21 -6.239 4.306 -1.398 1.00 0.00 C ATOM 282 OG SER A 21 -5.737 5.037 -2.498 1.00 0.00 O ATOM 0 H SER A 21 -4.383 3.527 0.837 1.00 0.00 H new ATOM 0 HA SER A 21 -5.516 5.966 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.983 3.251 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.327 4.368 -1.364 1.00 0.00 H new ATOM 0 HG SER A 21 -4.834 5.358 -2.293 1.00 0.00 H new ATOM 287 N TYR A 22 -7.318 5.708 1.452 1.00 0.00 N ATOM 288 CA TYR A 22 -8.044 5.772 2.719 1.00 0.00 C ATOM 289 C TYR A 22 -7.113 5.501 3.912 1.00 0.00 C ATOM 290 O TYR A 22 -7.519 4.920 4.913 1.00 0.00 O ATOM 291 CB TYR A 22 -9.266 4.838 2.692 1.00 0.00 C ATOM 292 CG TYR A 22 -10.319 5.226 1.673 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.253 6.231 1.987 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.379 4.583 0.422 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.248 6.583 1.060 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.375 4.938 -0.506 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.313 5.935 -0.182 1.00 0.00 C ATOM 298 OH TYR A 22 -13.292 6.275 -1.068 1.00 0.00 O ATOM 0 H TYR A 22 -7.477 6.518 0.853 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.421 6.786 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.929 3.823 2.482 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.721 4.824 3.682 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.205 6.732 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.660 3.816 0.174 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.964 7.354 1.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.419 4.446 -1.466 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.199 5.736 -1.881 1.00 0.00 H new ATOM 307 N GLY A 23 -5.849 5.924 3.799 1.00 0.00 N ATOM 308 CA GLY A 23 -4.844 5.739 4.836 1.00 0.00 C ATOM 309 C GLY A 23 -4.458 4.272 5.077 1.00 0.00 C ATOM 310 O GLY A 23 -3.762 3.981 6.051 1.00 0.00 O ATOM 0 H GLY A 23 -5.497 6.409 2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.949 6.300 4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.216 6.164 5.768 1.00 0.00 H new ATOM 314 N THR A 24 -4.874 3.368 4.185 1.00 0.00 N ATOM 315 CA THR A 24 -4.608 1.940 4.219 1.00 0.00 C ATOM 316 C THR A 24 -3.771 1.586 2.995 1.00 0.00 C ATOM 317 O THR A 24 -4.065 2.055 1.896 1.00 0.00 O ATOM 318 CB THR A 24 -5.948 1.186 4.227 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.639 1.478 5.423 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.796 -0.334 4.110 1.00 0.00 C ATOM 0 H THR A 24 -5.436 3.636 3.377 1.00 0.00 H new ATOM 0 HA THR A 24 -4.056 1.656 5.115 1.00 0.00 H new ATOM 0 HB THR A 24 -6.500 1.524 3.350 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.495 1.000 5.431 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.781 -0.800 4.122 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.291 -0.578 3.176 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.208 -0.706 4.949 1.00 0.00 H new ATOM 328 N CYS A 25 -2.731 0.766 3.173 1.00 0.00 N ATOM 329 CA CYS A 25 -1.944 0.265 2.054 1.00 0.00 C ATOM 330 C CYS A 25 -2.591 -1.032 1.551 1.00 0.00 C ATOM 331 O CYS A 25 -2.317 -2.142 1.999 1.00 0.00 O ATOM 332 CB CYS A 25 -0.436 0.288 2.369 1.00 0.00 C ATOM 333 SG CYS A 25 0.454 -1.236 2.653 1.00 0.00 S ATOM 0 H CYS A 25 -2.418 0.437 4.086 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.967 0.922 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.058 0.800 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.302 0.909 3.255 1.00 0.00 H new ATOM 337 N TYR A 26 -3.560 -0.857 0.652 1.00 0.00 N ATOM 338 CA TYR A 26 -4.248 -1.920 -0.061 1.00 0.00 C ATOM 339 C TYR A 26 -3.239 -2.696 -0.894 1.00 0.00 C ATOM 340 O TYR A 26 -2.413 -2.055 -1.549 1.00 0.00 O ATOM 341 CB TYR A 26 -5.253 -1.282 -1.023 1.00 0.00 C ATOM 342 CG TYR A 26 -6.504 -0.741 -0.371 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.646 -1.561 -0.296 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.598 0.618 -0.031 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.900 -0.994 -0.019 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.863 1.193 0.174 1.00 0.00 C ATOM 347 CZ TYR A 26 -9.012 0.390 0.176 1.00 0.00 C ATOM 348 OH TYR A 26 -10.223 0.990 -0.007 1.00 0.00 O ATOM 0 H TYR A 26 -3.897 0.070 0.394 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.745 -2.581 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.758 -0.470 -1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.541 -2.023 -1.768 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.557 -2.626 -0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.705 1.216 0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.776 -1.622 0.044 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.951 2.258 0.331 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.188 1.909 0.333 1.00 0.00 H new ATOM 357 N CYS A 27 -3.338 -4.034 -0.921 1.00 0.00 N ATOM 358 CA CYS A 27 -2.508 -4.888 -1.756 1.00 0.00 C ATOM 359 C CYS A 27 -3.346 -5.779 -2.655 1.00 0.00 C ATOM 360 O CYS A 27 -4.441 -6.181 -2.273 1.00 0.00 O ATOM 361 CB CYS A 27 -1.524 -5.729 -0.929 1.00 0.00 C ATOM 362 SG CYS A 27 -0.626 -4.829 0.345 1.00 0.00 S ATOM 0 H CYS A 27 -4.009 -4.551 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.921 -4.222 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.075 -6.542 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.802 -6.184 -1.607 1.00 0.00 H new ATOM 366 N LYS A 28 -2.818 -6.099 -3.843 1.00 0.00 N ATOM 367 CA LYS A 28 -3.450 -7.070 -4.727 1.00 0.00 C ATOM 368 C LYS A 28 -3.248 -8.465 -4.140 1.00 0.00 C ATOM 369 O LYS A 28 -4.181 -9.258 -4.062 1.00 0.00 O ATOM 370 CB LYS A 28 -2.849 -6.997 -6.135 1.00 0.00 C ATOM 371 CG LYS A 28 -3.099 -5.642 -6.802 1.00 0.00 C ATOM 372 CD LYS A 28 -2.366 -5.617 -8.153 1.00 0.00 C ATOM 373 CE LYS A 28 -2.537 -4.301 -8.914 1.00 0.00 C ATOM 374 NZ LYS A 28 -2.317 -3.135 -8.043 1.00 0.00 N ATOM 0 H LYS A 28 -1.955 -5.697 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.514 -6.848 -4.807 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.776 -7.180 -6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.276 -7.788 -6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.167 -5.484 -6.948 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.742 -4.834 -6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.304 -5.795 -7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.733 -6.436 -8.772 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.836 -4.269 -9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.540 -4.254 -9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.973 -2.336 -8.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.212 -2.872 -7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.610 -3.372 -7.318 1.00 0.00 H new ATOM 384 N THR A 29 -2.013 -8.762 -3.732 1.00 0.00 N ATOM 385 CA THR A 29 -1.632 -9.980 -3.066 1.00 0.00 C ATOM 386 C THR A 29 -0.247 -9.720 -2.471 1.00 0.00 C ATOM 387 O THR A 29 0.275 -8.608 -2.562 1.00 0.00 O ATOM 388 CB THR A 29 -1.672 -11.176 -4.041 1.00 0.00 C ATOM 389 OG1 THR A 29 -1.360 -12.369 -3.346 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.708 -11.010 -5.221 1.00 0.00 C ATOM 0 H THR A 29 -1.228 -8.125 -3.869 1.00 0.00 H new ATOM 0 HA THR A 29 -2.326 -10.252 -2.270 1.00 0.00 H new ATOM 0 HB THR A 29 -2.682 -11.223 -4.448 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.388 -13.126 -3.967 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.778 -11.880 -5.874 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.971 -10.113 -5.782 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.312 -10.918 -4.847 1.00 0.00 H new ATOM 398 N THR A 30 0.303 -10.775 -1.883 1.00 0.00 N ATOM 399 CA THR A 30 1.608 -10.966 -1.253 1.00 0.00 C ATOM 400 C THR A 30 1.571 -12.329 -0.557 1.00 0.00 C ATOM 401 O THR A 30 2.447 -13.163 -0.762 1.00 0.00 O ATOM 402 CB THR A 30 1.976 -9.828 -0.277 1.00 0.00 C ATOM 403 OG1 THR A 30 2.440 -8.719 -1.015 1.00 0.00 O ATOM 404 CG2 THR A 30 3.101 -10.218 0.688 1.00 0.00 C ATOM 0 H THR A 30 -0.233 -11.641 -1.829 1.00 0.00 H new ATOM 0 HA THR A 30 2.392 -10.940 -2.010 1.00 0.00 H new ATOM 0 HB THR A 30 1.077 -9.604 0.297 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.885 -8.603 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.318 -9.380 1.351 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.790 -11.078 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.996 -10.473 0.120 1.00 0.00 H new HETATM 412 N NH2 A 31 0.548 -12.570 0.263 1.00 0.00 N TER 415 NH2 A 31