USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -119:sc= 0.135 (180deg=0.007) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0192) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.04 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0317 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= -0.0226 (180deg=-0.439) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.131 2.463 -4.861 1.00 0.00 N ATOM 2 CA CYS A 1 10.115 2.121 -3.828 1.00 0.00 C ATOM 3 C CYS A 1 8.971 3.136 -3.879 1.00 0.00 C ATOM 4 O CYS A 1 9.005 4.086 -4.635 1.00 0.00 O ATOM 5 CB CYS A 1 10.764 2.151 -2.445 1.00 0.00 C ATOM 6 SG CYS A 1 11.156 3.859 -1.990 1.00 0.00 S ATOM 0 H1 CYS A 1 11.218 1.677 -5.536 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.836 3.323 -5.367 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.050 2.629 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 1 9.722 1.123 -4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.091 1.714 -1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.672 1.547 -2.446 1.00 0.00 H new ATOM 13 N LYS A 2 7.958 2.942 -3.078 1.00 0.00 N ATOM 14 CA LYS A 2 6.817 3.898 -3.084 1.00 0.00 C ATOM 15 C LYS A 2 6.757 4.639 -1.748 1.00 0.00 C ATOM 16 O LYS A 2 7.435 4.293 -0.805 1.00 0.00 O ATOM 17 CB LYS A 2 5.512 3.133 -3.297 1.00 0.00 C ATOM 18 CG LYS A 2 5.437 2.653 -4.745 1.00 0.00 C ATOM 19 CD LYS A 2 5.087 3.830 -5.658 1.00 0.00 C ATOM 20 CE LYS A 2 3.568 4.007 -5.708 1.00 0.00 C ATOM 21 NZ LYS A 2 3.142 4.235 -7.118 1.00 0.00 N ATOM 0 H LYS A 2 7.873 2.165 -2.422 1.00 0.00 H new ATOM 0 HA LYS A 2 6.956 4.617 -3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.461 2.283 -2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.660 3.774 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.391 2.218 -5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.685 1.869 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.557 4.742 -5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.476 3.654 -6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.074 3.122 -5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.268 4.850 -5.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.110 4.356 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.603 5.091 -7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.415 3.417 -7.700 1.00 0.00 H new ATOM 35 N GLY A 3 5.945 5.655 -1.663 1.00 0.00 N ATOM 36 CA GLY A 3 5.841 6.422 -0.385 1.00 0.00 C ATOM 37 C GLY A 3 4.514 6.094 0.301 1.00 0.00 C ATOM 38 O GLY A 3 3.664 5.430 -0.257 1.00 0.00 O ATOM 0 H GLY A 3 5.349 5.989 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.674 6.170 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.905 7.492 -0.584 1.00 0.00 H new ATOM 42 N LYS A 4 4.324 6.560 1.507 1.00 0.00 N ATOM 43 CA LYS A 4 3.066 6.290 2.221 1.00 0.00 C ATOM 44 C LYS A 4 1.910 6.913 1.435 1.00 0.00 C ATOM 45 O LYS A 4 2.053 7.936 0.795 1.00 0.00 O ATOM 46 CB LYS A 4 3.178 6.900 3.620 1.00 0.00 C ATOM 47 CG LYS A 4 1.803 7.274 4.136 1.00 0.00 C ATOM 48 CD LYS A 4 1.703 6.959 5.629 1.00 0.00 C ATOM 49 CE LYS A 4 2.755 7.766 6.394 1.00 0.00 C ATOM 50 NZ LYS A 4 3.705 6.832 7.066 1.00 0.00 N ATOM 0 H LYS A 4 5.001 7.121 2.024 1.00 0.00 H new ATOM 0 HA LYS A 4 2.879 5.220 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.649 6.189 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.817 7.783 3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.618 8.335 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.038 6.725 3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.706 7.201 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.854 5.893 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.295 8.421 5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.272 8.405 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.313 7.366 7.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.170 6.116 7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.295 6.362 6.350 1.00 0.00 H new ATOM 64 N GLY A 5 0.767 6.298 1.485 1.00 0.00 N ATOM 65 CA GLY A 5 -0.415 6.838 0.750 1.00 0.00 C ATOM 66 C GLY A 5 -0.156 6.822 -0.760 1.00 0.00 C ATOM 67 O GLY A 5 -0.945 7.327 -1.534 1.00 0.00 O ATOM 0 H GLY A 5 0.595 5.438 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.298 6.242 0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.622 7.856 1.079 1.00 0.00 H new ATOM 71 N ALA A 6 0.939 6.251 -1.191 1.00 0.00 N ATOM 72 CA ALA A 6 1.237 6.211 -2.651 1.00 0.00 C ATOM 73 C ALA A 6 0.442 5.095 -3.339 1.00 0.00 C ATOM 74 O ALA A 6 0.774 4.673 -4.429 1.00 0.00 O ATOM 75 CB ALA A 6 2.732 5.977 -2.857 1.00 0.00 C ATOM 0 H ALA A 6 1.639 5.811 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 6 0.946 7.164 -3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.952 5.947 -3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.294 6.787 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.018 5.029 -2.401 1.00 0.00 H new ATOM 81 N LYS A 7 -0.606 4.624 -2.724 1.00 0.00 N ATOM 82 CA LYS A 7 -1.424 3.551 -3.333 1.00 0.00 C ATOM 83 C LYS A 7 -0.576 2.332 -3.678 1.00 0.00 C ATOM 84 O LYS A 7 0.592 2.429 -3.993 1.00 0.00 O ATOM 85 CB LYS A 7 -2.105 4.068 -4.589 1.00 0.00 C ATOM 86 CG LYS A 7 -3.586 3.758 -4.466 1.00 0.00 C ATOM 87 CD LYS A 7 -4.088 3.090 -5.747 1.00 0.00 C ATOM 88 CE LYS A 7 -4.820 4.120 -6.607 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.950 4.519 -7.750 1.00 0.00 N ATOM 0 H LYS A 7 -0.931 4.945 -1.812 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.175 3.249 -2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.946 5.141 -4.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.686 3.592 -5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.759 3.103 -3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.144 4.676 -4.282 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.250 2.667 -6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.756 2.265 -5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.756 3.702 -6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.076 4.994 -6.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.447 5.220 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.068 4.934 -7.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.727 3.682 -8.326 1.00 0.00 H new ATOM 103 N CYS A 8 -1.176 1.180 -3.625 1.00 0.00 N ATOM 104 CA CYS A 8 -0.427 -0.066 -3.958 1.00 0.00 C ATOM 105 C CYS A 8 -1.442 -1.096 -4.479 1.00 0.00 C ATOM 106 O CYS A 8 -2.619 -0.814 -4.581 1.00 0.00 O ATOM 107 CB CYS A 8 0.328 -0.557 -2.685 1.00 0.00 C ATOM 108 SG CYS A 8 -0.105 -2.265 -2.218 1.00 0.00 S ATOM 0 H CYS A 8 -2.153 1.044 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 8 0.322 0.099 -4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.402 -0.495 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.100 0.110 -1.854 1.00 0.00 H new ATOM 113 N SER A 9 -1.012 -2.286 -4.798 1.00 0.00 N ATOM 114 CA SER A 9 -1.974 -3.306 -5.290 1.00 0.00 C ATOM 115 C SER A 9 -2.503 -4.080 -4.092 1.00 0.00 C ATOM 116 O SER A 9 -3.650 -3.955 -3.712 1.00 0.00 O ATOM 117 CB SER A 9 -1.261 -4.273 -6.236 1.00 0.00 C ATOM 118 OG SER A 9 -1.501 -3.878 -7.581 1.00 0.00 O ATOM 0 H SER A 9 -0.041 -2.593 -4.739 1.00 0.00 H new ATOM 0 HA SER A 9 -2.791 -2.821 -5.824 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.190 -4.277 -6.032 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.620 -5.289 -6.074 1.00 0.00 H new ATOM 0 HG SER A 9 -1.044 -4.495 -8.190 1.00 0.00 H new ATOM 124 N ARG A 10 -1.665 -4.861 -3.491 1.00 0.00 N ATOM 125 CA ARG A 10 -2.082 -5.645 -2.296 1.00 0.00 C ATOM 126 C ARG A 10 -1.032 -6.718 -2.004 1.00 0.00 C ATOM 127 O ARG A 10 -0.903 -7.688 -2.722 1.00 0.00 O ATOM 128 CB ARG A 10 -3.433 -6.319 -2.556 1.00 0.00 C ATOM 129 CG ARG A 10 -3.394 -7.043 -3.903 1.00 0.00 C ATOM 130 CD ARG A 10 -3.429 -8.553 -3.662 1.00 0.00 C ATOM 131 NE ARG A 10 -4.739 -9.099 -4.117 1.00 0.00 N ATOM 132 CZ ARG A 10 -4.898 -10.386 -4.263 1.00 0.00 C ATOM 133 NH1 ARG A 10 -3.914 -11.205 -4.000 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.045 -10.860 -4.669 1.00 0.00 N ATOM 0 H ARG A 10 -0.695 -4.996 -3.776 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.175 -4.973 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.658 -7.026 -1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.229 -5.574 -2.555 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.242 -6.741 -4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.491 -6.771 -4.450 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.614 -9.037 -4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.282 -8.766 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.513 -8.465 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.018 -10.839 -3.679 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.042 -12.210 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.816 -10.224 -4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.169 -11.866 -4.783 1.00 0.00 H new ATOM 148 N LEU A 11 -0.280 -6.543 -0.953 1.00 0.00 N ATOM 149 CA LEU A 11 0.766 -7.545 -0.601 1.00 0.00 C ATOM 150 C LEU A 11 1.894 -7.492 -1.632 1.00 0.00 C ATOM 151 O LEU A 11 2.368 -8.507 -2.101 1.00 0.00 O ATOM 152 CB LEU A 11 0.152 -8.948 -0.584 1.00 0.00 C ATOM 153 CG LEU A 11 0.009 -9.429 0.860 1.00 0.00 C ATOM 154 CD1 LEU A 11 -1.469 -9.662 1.176 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.780 -10.739 1.041 1.00 0.00 C ATOM 0 H LEU A 11 -0.345 -5.746 -0.320 1.00 0.00 H new ATOM 0 HA LEU A 11 1.167 -7.315 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.823 -8.935 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.781 -9.638 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 11 0.411 -8.674 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.571 -10.005 2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.020 -8.730 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.871 -10.417 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.678 -11.082 2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.378 -11.494 0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.834 -10.575 0.816 1.00 0.00 H new ATOM 167 N MET A 12 2.328 -6.314 -1.987 1.00 0.00 N ATOM 168 CA MET A 12 3.427 -6.193 -2.986 1.00 0.00 C ATOM 169 C MET A 12 4.693 -5.696 -2.285 1.00 0.00 C ATOM 170 O MET A 12 5.796 -5.906 -2.748 1.00 0.00 O ATOM 171 CB MET A 12 3.021 -5.198 -4.073 1.00 0.00 C ATOM 172 CG MET A 12 1.807 -5.740 -4.833 1.00 0.00 C ATOM 173 SD MET A 12 2.274 -7.242 -5.726 1.00 0.00 S ATOM 174 CE MET A 12 0.598 -7.833 -6.066 1.00 0.00 C ATOM 0 H MET A 12 1.969 -5.429 -1.628 1.00 0.00 H new ATOM 0 HA MET A 12 3.618 -7.165 -3.440 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.783 -4.233 -3.627 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.851 -5.035 -4.761 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.996 -5.955 -4.137 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.437 -4.989 -5.531 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.648 -8.770 -6.621 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.072 -7.997 -5.125 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.063 -7.089 -6.656 1.00 0.00 H new ATOM 184 N TYR A 13 4.539 -5.039 -1.168 1.00 0.00 N ATOM 185 CA TYR A 13 5.729 -4.530 -0.428 1.00 0.00 C ATOM 186 C TYR A 13 6.476 -3.508 -1.288 1.00 0.00 C ATOM 187 O TYR A 13 7.669 -3.610 -1.493 1.00 0.00 O ATOM 188 CB TYR A 13 6.661 -5.695 -0.096 1.00 0.00 C ATOM 189 CG TYR A 13 5.870 -6.802 0.553 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.133 -6.547 1.715 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.875 -8.084 -0.005 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.398 -7.575 2.317 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.142 -9.112 0.596 1.00 0.00 C ATOM 194 CZ TYR A 13 4.402 -8.858 1.758 1.00 0.00 C ATOM 195 OH TYR A 13 3.678 -9.871 2.351 1.00 0.00 O ATOM 0 H TYR A 13 3.639 -4.832 -0.735 1.00 0.00 H new ATOM 0 HA TYR A 13 5.400 -4.052 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.141 -6.061 -1.004 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.455 -5.361 0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.131 -5.557 2.147 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.445 -8.280 -0.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.828 -7.378 3.213 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.146 -10.102 0.164 1.00 0.00 H new ATOM 0 HH TYR A 13 3.789 -10.697 1.836 1.00 0.00 H new ATOM 205 N ASP A 14 5.785 -2.518 -1.787 1.00 0.00 N ATOM 206 CA ASP A 14 6.461 -1.488 -2.624 1.00 0.00 C ATOM 207 C ASP A 14 6.690 -0.232 -1.783 1.00 0.00 C ATOM 208 O ASP A 14 7.533 0.588 -2.086 1.00 0.00 O ATOM 209 CB ASP A 14 5.578 -1.142 -3.825 1.00 0.00 C ATOM 210 CG ASP A 14 5.382 -2.388 -4.690 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.051 -3.374 -4.433 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.565 -2.334 -5.594 1.00 0.00 O ATOM 0 H ASP A 14 4.784 -2.379 -1.651 1.00 0.00 H new ATOM 0 HA ASP A 14 7.417 -1.874 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.613 -0.767 -3.484 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.039 -0.348 -4.412 1.00 0.00 H new ATOM 217 N CYS A 15 5.943 -0.078 -0.725 1.00 0.00 N ATOM 218 CA CYS A 15 6.114 1.121 0.140 1.00 0.00 C ATOM 219 C CYS A 15 7.496 1.121 0.747 1.00 0.00 C ATOM 220 O CYS A 15 7.912 0.204 1.428 1.00 0.00 O ATOM 221 CB CYS A 15 5.069 1.124 1.250 1.00 0.00 C ATOM 222 SG CYS A 15 3.469 0.621 0.572 1.00 0.00 S ATOM 0 H CYS A 15 5.221 -0.732 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 15 5.986 2.015 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.368 0.444 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.993 2.118 1.690 1.00 0.00 H new ATOM 227 N CYS A 16 8.197 2.172 0.499 1.00 0.00 N ATOM 228 CA CYS A 16 9.560 2.319 1.032 1.00 0.00 C ATOM 229 C CYS A 16 9.545 2.051 2.540 1.00 0.00 C ATOM 230 O CYS A 16 10.553 1.721 3.133 1.00 0.00 O ATOM 231 CB CYS A 16 10.000 3.748 0.765 1.00 0.00 C ATOM 232 SG CYS A 16 11.620 3.732 -0.030 1.00 0.00 S ATOM 0 H CYS A 16 7.874 2.957 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 16 10.244 1.614 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.274 4.252 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.046 4.308 1.699 1.00 0.00 H new ATOM 237 N THR A 17 8.404 2.189 3.159 1.00 0.00 N ATOM 238 CA THR A 17 8.311 1.945 4.625 1.00 0.00 C ATOM 239 C THR A 17 6.986 1.241 4.939 1.00 0.00 C ATOM 240 O THR A 17 5.975 1.496 4.314 1.00 0.00 O ATOM 241 CB THR A 17 8.368 3.282 5.366 1.00 0.00 C ATOM 242 OG1 THR A 17 7.942 4.321 4.495 1.00 0.00 O ATOM 243 CG2 THR A 17 9.801 3.554 5.825 1.00 0.00 C ATOM 0 H THR A 17 7.530 2.461 2.710 1.00 0.00 H new ATOM 0 HA THR A 17 9.142 1.316 4.946 1.00 0.00 H new ATOM 0 HB THR A 17 7.713 3.244 6.236 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.976 5.179 4.968 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.839 4.507 6.353 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.127 2.756 6.492 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.460 3.593 4.957 1.00 0.00 H new ATOM 251 N GLY A 18 6.982 0.359 5.898 1.00 0.00 N ATOM 252 CA GLY A 18 5.723 -0.358 6.245 1.00 0.00 C ATOM 253 C GLY A 18 5.228 -1.144 5.029 1.00 0.00 C ATOM 254 O GLY A 18 6.006 -1.635 4.236 1.00 0.00 O ATOM 0 H GLY A 18 7.796 0.103 6.457 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.897 -1.035 7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.963 0.355 6.564 1.00 0.00 H new ATOM 258 N SER A 19 3.937 -1.272 4.876 1.00 0.00 N ATOM 259 CA SER A 19 3.397 -2.030 3.712 1.00 0.00 C ATOM 260 C SER A 19 2.100 -1.375 3.227 1.00 0.00 C ATOM 261 O SER A 19 1.802 -0.246 3.562 1.00 0.00 O ATOM 262 CB SER A 19 3.111 -3.471 4.134 1.00 0.00 C ATOM 263 OG SER A 19 4.241 -3.988 4.827 1.00 0.00 O ATOM 0 H SER A 19 3.235 -0.885 5.506 1.00 0.00 H new ATOM 0 HA SER A 19 4.129 -2.023 2.905 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.229 -3.507 4.774 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.895 -4.083 3.258 1.00 0.00 H new ATOM 0 HG SER A 19 4.062 -4.912 5.101 1.00 0.00 H new ATOM 269 N CYS A 20 1.326 -2.073 2.437 1.00 0.00 N ATOM 270 CA CYS A 20 0.051 -1.482 1.934 1.00 0.00 C ATOM 271 C CYS A 20 -0.990 -1.468 3.054 1.00 0.00 C ATOM 272 O CYS A 20 -0.959 -2.278 3.959 1.00 0.00 O ATOM 273 CB CYS A 20 -0.486 -2.314 0.766 1.00 0.00 C ATOM 274 SG CYS A 20 0.820 -2.585 -0.453 1.00 0.00 S ATOM 0 H CYS A 20 1.521 -3.023 2.120 1.00 0.00 H new ATOM 0 HA CYS A 20 0.245 -0.463 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.858 -3.271 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.328 -1.802 0.301 1.00 0.00 H new ATOM 279 N ARG A 21 -1.920 -0.555 2.990 1.00 0.00 N ATOM 280 CA ARG A 21 -2.976 -0.484 4.036 1.00 0.00 C ATOM 281 C ARG A 21 -4.280 -0.030 3.386 1.00 0.00 C ATOM 282 O ARG A 21 -4.385 1.067 2.875 1.00 0.00 O ATOM 283 CB ARG A 21 -2.565 0.513 5.117 1.00 0.00 C ATOM 284 CG ARG A 21 -3.680 0.629 6.159 1.00 0.00 C ATOM 285 CD ARG A 21 -3.108 0.348 7.549 1.00 0.00 C ATOM 286 NE ARG A 21 -4.141 0.633 8.586 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.994 0.179 9.801 1.00 0.00 C ATOM 288 NH1 ARG A 21 -2.942 -0.532 10.115 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.901 0.432 10.706 1.00 0.00 N ATOM 0 H ARG A 21 -1.993 0.148 2.254 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.111 -1.464 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.640 0.187 5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.368 1.488 4.671 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.118 1.627 6.129 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.479 -0.077 5.933 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.788 -0.692 7.617 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.226 0.965 7.721 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.965 1.184 8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.233 -0.733 9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.830 -0.885 11.065 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.724 0.984 10.463 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.787 0.078 11.656 1.00 0.00 H new ATOM 303 N SER A 22 -5.271 -0.870 3.398 1.00 0.00 N ATOM 304 CA SER A 22 -6.572 -0.503 2.779 1.00 0.00 C ATOM 305 C SER A 22 -6.372 -0.238 1.284 1.00 0.00 C ATOM 306 O SER A 22 -7.217 0.337 0.627 1.00 0.00 O ATOM 307 CB SER A 22 -7.117 0.753 3.450 1.00 0.00 C ATOM 308 OG SER A 22 -7.224 0.531 4.851 1.00 0.00 O ATOM 0 H SER A 22 -5.237 -1.801 3.812 1.00 0.00 H new ATOM 0 HA SER A 22 -7.280 -1.322 2.910 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.458 1.599 3.254 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.093 1.006 3.035 1.00 0.00 H new ATOM 0 HG SER A 22 -7.573 1.338 5.284 1.00 0.00 H new ATOM 314 N GLY A 23 -5.260 -0.656 0.737 1.00 0.00 N ATOM 315 CA GLY A 23 -5.012 -0.428 -0.716 1.00 0.00 C ATOM 316 C GLY A 23 -4.030 0.733 -0.898 1.00 0.00 C ATOM 317 O GLY A 23 -3.596 1.026 -1.995 1.00 0.00 O ATOM 0 H GLY A 23 -4.515 -1.144 1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.609 -1.332 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.950 -0.206 -1.224 1.00 0.00 H new ATOM 321 N LYS A 24 -3.679 1.396 0.168 1.00 0.00 N ATOM 322 CA LYS A 24 -2.730 2.538 0.062 1.00 0.00 C ATOM 323 C LYS A 24 -1.400 2.162 0.711 1.00 0.00 C ATOM 324 O LYS A 24 -1.319 1.233 1.488 1.00 0.00 O ATOM 325 CB LYS A 24 -3.318 3.757 0.775 1.00 0.00 C ATOM 326 CG LYS A 24 -4.680 4.088 0.164 1.00 0.00 C ATOM 327 CD LYS A 24 -5.558 4.775 1.211 1.00 0.00 C ATOM 328 CE LYS A 24 -6.060 3.735 2.217 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.547 3.791 2.289 1.00 0.00 N ATOM 0 H LYS A 24 -4.010 1.195 1.112 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.565 2.775 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.424 3.554 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.646 4.609 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.553 4.738 -0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.163 3.177 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.990 5.550 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.402 5.266 0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.737 2.738 1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.630 3.927 3.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.870 3.326 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.857 4.784 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.953 3.303 1.465 1.00 0.00 H new ATOM 343 N CYS A 25 -0.353 2.876 0.399 1.00 0.00 N ATOM 344 CA CYS A 25 0.968 2.551 1.004 1.00 0.00 C ATOM 345 C CYS A 25 0.985 2.993 2.468 1.00 0.00 C ATOM 346 O CYS A 25 0.052 3.610 2.943 1.00 0.00 O ATOM 347 CB CYS A 25 2.075 3.277 0.239 1.00 0.00 C ATOM 348 SG CYS A 25 3.009 2.080 -0.744 1.00 0.00 S ATOM 0 H CYS A 25 -0.355 3.666 -0.246 1.00 0.00 H new ATOM 0 HA CYS A 25 1.135 1.475 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.644 4.040 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.739 3.789 0.936 1.00 0.00 H new HETATM 353 N NH2 A 26 2.015 2.698 3.211 1.00 0.00 N TER 355 NH2 A 26