USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 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+ -141:sc= 1.11 (180deg=0.255) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 17 THR OG1 : rot 113:sc= 0.88! USER MOD Single : A 19 SER OG : rot 125:sc= -0.116 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.569 -0.300 -9.639 1.00 0.00 N ATOM 2 CA CYS A 1 1.773 -0.363 -8.206 1.00 0.00 C ATOM 3 C CYS A 1 2.138 1.017 -7.677 1.00 0.00 C ATOM 4 O CYS A 1 2.307 1.935 -8.479 1.00 0.00 O ATOM 5 CB CYS A 1 2.876 -1.371 -7.892 1.00 0.00 C ATOM 6 SG CYS A 1 4.221 -1.388 -9.104 1.00 0.00 S ATOM 0 H1 CYS A 1 0.767 -0.907 -9.902 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.367 0.681 -9.918 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.427 -0.629 -10.127 1.00 0.00 H new ATOM 0 HA CYS A 1 0.854 -0.687 -7.718 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.289 -1.148 -6.908 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.438 -2.368 -7.835 1.00 0.00 H new ATOM 13 N LYS A 2 2.249 1.139 -6.363 1.00 0.00 N ATOM 14 CA LYS A 2 2.593 2.414 -5.756 1.00 0.00 C ATOM 15 C LYS A 2 3.876 2.256 -4.939 1.00 0.00 C ATOM 16 O LYS A 2 4.125 1.196 -4.366 1.00 0.00 O ATOM 17 CB LYS A 2 1.413 2.959 -4.948 1.00 0.00 C ATOM 18 CG LYS A 2 1.078 4.392 -5.366 1.00 0.00 C ATOM 19 CD LYS A 2 -0.086 4.417 -6.358 1.00 0.00 C ATOM 20 CE LYS A 2 -1.244 5.262 -5.824 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.887 6.015 -6.924 1.00 0.00 N ATOM 0 H LYS A 2 2.107 0.376 -5.701 1.00 0.00 H new ATOM 0 HA LYS A 2 2.794 3.159 -6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.542 2.321 -5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.653 2.933 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.822 4.981 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.955 4.857 -5.817 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.253 4.820 -7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.430 3.400 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.978 4.619 -5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.877 5.955 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.671 6.583 -6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.188 6.643 -7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.255 5.348 -7.633 1.00 0.00 H new ATOM 35 N GLY A 3 4.658 3.326 -4.911 1.00 0.00 N ATOM 36 CA GLY A 3 5.910 3.318 -4.173 1.00 0.00 C ATOM 37 C GLY A 3 5.662 3.127 -2.675 1.00 0.00 C ATOM 38 O GLY A 3 4.805 3.791 -2.094 1.00 0.00 O ATOM 0 H GLY A 3 4.449 4.203 -5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.550 2.518 -4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.441 4.255 -4.341 1.00 0.00 H new ATOM 42 N LYS A 4 6.430 2.217 -2.093 1.00 0.00 N ATOM 43 CA LYS A 4 6.304 1.930 -0.673 1.00 0.00 C ATOM 44 C LYS A 4 6.088 3.239 0.090 1.00 0.00 C ATOM 45 O LYS A 4 6.804 4.215 -0.131 1.00 0.00 O ATOM 46 CB LYS A 4 7.506 1.123 -0.182 1.00 0.00 C ATOM 47 CG LYS A 4 8.821 1.819 -0.544 1.00 0.00 C ATOM 48 CD LYS A 4 9.428 2.513 0.676 1.00 0.00 C ATOM 49 CE LYS A 4 10.920 2.782 0.468 1.00 0.00 C ATOM 50 NZ LYS A 4 11.718 1.593 0.847 1.00 0.00 N ATOM 0 H LYS A 4 7.141 1.669 -2.578 1.00 0.00 H new ATOM 0 HA LYS A 4 5.431 1.304 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.445 0.994 0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.484 0.127 -0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.526 1.088 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.644 2.551 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.908 3.453 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.287 1.891 1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.108 3.036 -0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.228 3.640 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.728 1.792 0.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.551 1.368 1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.435 0.783 0.259 1.00 0.00 H new ATOM 64 N GLY A 5 5.099 3.217 0.971 1.00 0.00 N ATOM 65 CA GLY A 5 4.781 4.389 1.768 1.00 0.00 C ATOM 66 C GLY A 5 3.785 5.294 1.038 1.00 0.00 C ATOM 67 O GLY A 5 3.596 6.449 1.418 1.00 0.00 O ATOM 0 H GLY A 5 4.507 2.406 1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.363 4.080 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.693 4.945 1.984 1.00 0.00 H new ATOM 71 N ALA A 6 3.172 4.734 0.006 1.00 0.00 N ATOM 72 CA ALA A 6 2.200 5.475 -0.780 1.00 0.00 C ATOM 73 C ALA A 6 0.789 5.045 -0.375 1.00 0.00 C ATOM 74 O ALA A 6 0.466 3.858 -0.402 1.00 0.00 O ATOM 75 CB ALA A 6 2.473 5.254 -2.269 1.00 0.00 C ATOM 0 H ALA A 6 3.330 3.775 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 6 2.286 6.545 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.744 5.810 -2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.477 5.603 -2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.393 4.192 -2.500 1.00 0.00 H new ATOM 81 N LYS A 7 -0.014 6.034 -0.009 1.00 0.00 N ATOM 82 CA LYS A 7 -1.383 5.773 0.401 1.00 0.00 C ATOM 83 C LYS A 7 -2.004 4.739 -0.541 1.00 0.00 C ATOM 84 O LYS A 7 -2.036 4.939 -1.753 1.00 0.00 O ATOM 85 CB LYS A 7 -2.174 7.079 0.489 1.00 0.00 C ATOM 86 CG LYS A 7 -3.611 6.819 0.946 1.00 0.00 C ATOM 87 CD LYS A 7 -3.670 6.565 2.454 1.00 0.00 C ATOM 88 CE LYS A 7 -5.097 6.245 2.900 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.720 7.429 3.534 1.00 0.00 N ATOM 0 H LYS A 7 0.258 7.017 0.012 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.406 5.346 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.684 7.759 1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.181 7.570 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.237 7.675 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.016 5.959 0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.010 5.737 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.306 7.442 2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.691 5.930 2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.086 5.412 3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.689 7.194 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.162 7.712 4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.748 8.214 2.852 1.00 0.00 H new ATOM 103 N CYS A 8 -2.483 3.656 0.055 1.00 0.00 N ATOM 104 CA CYS A 8 -3.102 2.591 -0.716 1.00 0.00 C ATOM 105 C CYS A 8 -4.599 2.575 -0.397 1.00 0.00 C ATOM 106 O CYS A 8 -5.131 3.538 0.153 1.00 0.00 O ATOM 107 CB CYS A 8 -2.446 1.237 -0.439 1.00 0.00 C ATOM 108 SG CYS A 8 -3.198 0.285 0.931 1.00 0.00 S ATOM 0 H CYS A 8 -2.455 3.494 1.062 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.959 2.779 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.489 0.636 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.392 1.399 -0.214 1.00 0.00 H new ATOM 113 N SER A 9 -5.236 1.470 -0.757 1.00 0.00 N ATOM 114 CA SER A 9 -6.661 1.316 -0.515 1.00 0.00 C ATOM 115 C SER A 9 -6.900 0.223 0.529 1.00 0.00 C ATOM 116 O SER A 9 -5.953 -0.287 1.126 1.00 0.00 O ATOM 117 CB SER A 9 -7.406 0.984 -1.810 1.00 0.00 C ATOM 118 OG SER A 9 -7.851 2.158 -2.485 1.00 0.00 O ATOM 0 H SER A 9 -4.792 0.673 -1.214 1.00 0.00 H new ATOM 0 HA SER A 9 -7.048 2.262 -0.136 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.752 0.413 -2.469 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.263 0.349 -1.583 1.00 0.00 H new ATOM 0 HG SER A 9 -8.320 1.905 -3.307 1.00 0.00 H new ATOM 124 N ARG A 10 -8.170 -0.104 0.717 1.00 0.00 N ATOM 125 CA ARG A 10 -8.545 -1.126 1.679 1.00 0.00 C ATOM 126 C ARG A 10 -8.020 -2.492 1.232 1.00 0.00 C ATOM 127 O ARG A 10 -8.796 -3.355 0.822 1.00 0.00 O ATOM 128 CB ARG A 10 -10.065 -1.198 1.840 1.00 0.00 C ATOM 129 CG ARG A 10 -10.536 -0.318 2.999 1.00 0.00 C ATOM 130 CD ARG A 10 -10.998 1.051 2.493 1.00 0.00 C ATOM 131 NE ARG A 10 -11.835 1.713 3.519 1.00 0.00 N ATOM 132 CZ ARG A 10 -11.354 2.258 4.644 1.00 0.00 C ATOM 133 NH1 ARG A 10 -10.038 2.223 4.896 1.00 0.00 N ATOM 134 NH2 ARG A 10 -12.189 2.838 5.518 1.00 0.00 N ATOM 0 H ARG A 10 -8.952 0.321 0.219 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.102 -0.859 2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.548 -0.878 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.367 -2.230 2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -11.354 -0.810 3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.726 -0.190 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.133 1.673 2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.565 0.934 1.569 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.841 1.757 3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.403 1.781 4.231 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.672 2.638 5.753 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.190 2.864 5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.823 3.253 6.375 1.00 0.00 H new ATOM 148 N LEU A 11 -6.709 -2.647 1.328 1.00 0.00 N ATOM 149 CA LEU A 11 -6.071 -3.894 0.939 1.00 0.00 C ATOM 150 C LEU A 11 -6.485 -4.248 -0.491 1.00 0.00 C ATOM 151 O LEU A 11 -7.554 -4.815 -0.709 1.00 0.00 O ATOM 152 CB LEU A 11 -6.378 -4.993 1.959 1.00 0.00 C ATOM 153 CG LEU A 11 -5.381 -6.152 2.014 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.454 -6.999 0.742 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.964 -5.644 2.286 1.00 0.00 C ATOM 0 H LEU A 11 -6.070 -1.930 1.670 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.986 -3.785 0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.432 -4.539 2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.366 -5.399 1.740 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.655 -6.800 2.847 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.735 -7.816 0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.459 -7.407 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.220 -6.378 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.275 -6.488 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.663 -4.962 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.943 -5.119 3.241 1.00 0.00 H new ATOM 167 N MET A 12 -5.615 -3.900 -1.428 1.00 0.00 N ATOM 168 CA MET A 12 -5.876 -4.175 -2.831 1.00 0.00 C ATOM 169 C MET A 12 -4.581 -4.511 -3.573 1.00 0.00 C ATOM 170 O MET A 12 -4.539 -4.472 -4.802 1.00 0.00 O ATOM 171 CB MET A 12 -6.533 -2.952 -3.476 1.00 0.00 C ATOM 172 CG MET A 12 -7.821 -2.571 -2.743 1.00 0.00 C ATOM 173 SD MET A 12 -8.887 -1.638 -3.827 1.00 0.00 S ATOM 174 CE MET A 12 -10.423 -2.510 -3.577 1.00 0.00 C ATOM 0 H MET A 12 -4.729 -3.430 -1.243 1.00 0.00 H new ATOM 0 HA MET A 12 -6.543 -5.034 -2.897 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.839 -2.111 -3.460 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.755 -3.163 -4.522 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.334 -3.470 -2.401 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.584 -1.982 -1.857 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.204 -2.054 -4.185 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.300 -3.554 -3.867 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.705 -2.457 -2.525 1.00 0.00 H new ATOM 184 N TYR A 13 -3.557 -4.833 -2.797 1.00 0.00 N ATOM 185 CA TYR A 13 -2.265 -5.175 -3.366 1.00 0.00 C ATOM 186 C TYR A 13 -1.966 -4.322 -4.601 1.00 0.00 C ATOM 187 O TYR A 13 -2.223 -4.742 -5.727 1.00 0.00 O ATOM 188 CB TYR A 13 -2.365 -6.642 -3.788 1.00 0.00 C ATOM 189 CG TYR A 13 -2.508 -7.618 -2.618 1.00 0.00 C ATOM 190 CD1 TYR A 13 -3.760 -7.946 -2.141 1.00 0.00 C ATOM 191 CD2 TYR A 13 -1.383 -8.171 -2.040 1.00 0.00 C ATOM 192 CE1 TYR A 13 -3.894 -8.865 -1.040 1.00 0.00 C ATOM 193 CE2 TYR A 13 -1.516 -9.089 -0.940 1.00 0.00 C ATOM 194 CZ TYR A 13 -2.766 -9.391 -0.494 1.00 0.00 C ATOM 195 OH TYR A 13 -2.891 -10.258 0.547 1.00 0.00 O ATOM 0 H TYR A 13 -3.596 -4.864 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.469 -5.001 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.220 -6.761 -4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.476 -6.906 -4.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.640 -7.514 -2.593 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.403 -7.915 -2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.868 -9.130 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.644 -9.528 -0.479 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.002 -10.554 0.835 1.00 0.00 H new ATOM 205 N ASP A 14 -1.427 -3.138 -4.345 1.00 0.00 N ATOM 206 CA ASP A 14 -1.090 -2.221 -5.420 1.00 0.00 C ATOM 207 C ASP A 14 0.264 -1.572 -5.126 1.00 0.00 C ATOM 208 O ASP A 14 0.532 -0.457 -5.572 1.00 0.00 O ATOM 209 CB ASP A 14 -2.132 -1.109 -5.543 1.00 0.00 C ATOM 210 CG ASP A 14 -1.847 0.140 -4.707 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.281 -0.032 -3.605 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.199 1.239 -5.188 1.00 0.00 O ATOM 0 H ASP A 14 -1.216 -2.793 -3.409 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.059 -2.789 -6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.208 -0.817 -6.590 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.104 -1.508 -5.252 1.00 0.00 H new ATOM 217 N CYS A 15 1.081 -2.295 -4.375 1.00 0.00 N ATOM 218 CA CYS A 15 2.400 -1.802 -4.015 1.00 0.00 C ATOM 219 C CYS A 15 3.423 -2.429 -4.964 1.00 0.00 C ATOM 220 O CYS A 15 3.195 -3.514 -5.499 1.00 0.00 O ATOM 221 CB CYS A 15 2.730 -2.090 -2.548 1.00 0.00 C ATOM 222 SG CYS A 15 1.375 -1.732 -1.372 1.00 0.00 S ATOM 0 H CYS A 15 0.855 -3.219 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 15 2.427 -0.717 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.008 -3.140 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.603 -1.502 -2.264 1.00 0.00 H new ATOM 227 N CYS A 16 4.527 -1.721 -5.144 1.00 0.00 N ATOM 228 CA CYS A 16 5.585 -2.195 -6.020 1.00 0.00 C ATOM 229 C CYS A 16 6.515 -3.097 -5.205 1.00 0.00 C ATOM 230 O CYS A 16 7.254 -3.903 -5.768 1.00 0.00 O ATOM 231 CB CYS A 16 6.342 -1.035 -6.672 1.00 0.00 C ATOM 232 SG CYS A 16 5.673 -0.496 -8.287 1.00 0.00 S ATOM 0 H CYS A 16 4.713 -0.822 -4.698 1.00 0.00 H new ATOM 0 HA CYS A 16 5.152 -2.767 -6.841 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.335 -0.185 -5.989 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.383 -1.328 -6.805 1.00 0.00 H new ATOM 237 N THR A 17 6.448 -2.930 -3.892 1.00 0.00 N ATOM 238 CA THR A 17 7.275 -3.719 -2.995 1.00 0.00 C ATOM 239 C THR A 17 6.529 -4.978 -2.551 1.00 0.00 C ATOM 240 O THR A 17 6.905 -6.089 -2.921 1.00 0.00 O ATOM 241 CB THR A 17 7.697 -2.821 -1.830 1.00 0.00 C ATOM 242 OG1 THR A 17 6.482 -2.564 -1.131 1.00 0.00 O ATOM 243 CG2 THR A 17 8.161 -1.438 -2.294 1.00 0.00 C ATOM 0 H THR A 17 5.834 -2.260 -3.428 1.00 0.00 H new ATOM 0 HA THR A 17 8.176 -4.073 -3.496 1.00 0.00 H new ATOM 0 HB THR A 17 8.499 -3.304 -1.272 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.517 -2.987 -0.248 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.449 -0.841 -1.428 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.016 -1.546 -2.961 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.349 -0.940 -2.824 1.00 0.00 H new ATOM 251 N GLY A 18 5.485 -4.763 -1.765 1.00 0.00 N ATOM 252 CA GLY A 18 4.682 -5.867 -1.267 1.00 0.00 C ATOM 253 C GLY A 18 3.209 -5.469 -1.156 1.00 0.00 C ATOM 254 O GLY A 18 2.542 -5.257 -2.168 1.00 0.00 O ATOM 0 H GLY A 18 5.176 -3.840 -1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.781 -6.723 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.052 -6.179 -0.290 1.00 0.00 H new ATOM 258 N SER A 19 2.746 -5.377 0.082 1.00 0.00 N ATOM 259 CA SER A 19 1.363 -5.008 0.337 1.00 0.00 C ATOM 260 C SER A 19 1.307 -3.661 1.061 1.00 0.00 C ATOM 261 O SER A 19 2.307 -2.948 1.131 1.00 0.00 O ATOM 262 CB SER A 19 0.649 -6.082 1.160 1.00 0.00 C ATOM 263 OG SER A 19 -0.315 -6.792 0.387 1.00 0.00 O ATOM 0 H SER A 19 3.303 -5.551 0.919 1.00 0.00 H new ATOM 0 HA SER A 19 0.850 -4.921 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.383 -6.783 1.557 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.158 -5.617 2.015 1.00 0.00 H new ATOM 0 HG SER A 19 -0.124 -7.752 0.428 1.00 0.00 H new ATOM 269 N CYS A 20 0.128 -3.352 1.580 1.00 0.00 N ATOM 270 CA CYS A 20 -0.072 -2.104 2.296 1.00 0.00 C ATOM 271 C CYS A 20 0.530 -2.251 3.695 1.00 0.00 C ATOM 272 O CYS A 20 0.650 -3.362 4.210 1.00 0.00 O ATOM 273 CB CYS A 20 -1.550 -1.712 2.349 1.00 0.00 C ATOM 274 SG CYS A 20 -1.864 0.089 2.399 1.00 0.00 S ATOM 0 H CYS A 20 -0.699 -3.945 1.519 1.00 0.00 H new ATOM 0 HA CYS A 20 0.432 -1.294 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.054 -2.130 1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.002 -2.170 3.229 1.00 0.00 H new ATOM 279 N ARG A 21 0.893 -1.114 4.271 1.00 0.00 N ATOM 280 CA ARG A 21 1.480 -1.102 5.600 1.00 0.00 C ATOM 281 C ARG A 21 0.944 0.084 6.405 1.00 0.00 C ATOM 282 O ARG A 21 1.577 1.137 6.460 1.00 0.00 O ATOM 283 CB ARG A 21 3.005 -1.014 5.528 1.00 0.00 C ATOM 284 CG ARG A 21 3.596 -2.260 4.865 1.00 0.00 C ATOM 285 CD ARG A 21 5.089 -2.389 5.173 1.00 0.00 C ATOM 286 NE ARG A 21 5.280 -2.923 6.539 1.00 0.00 N ATOM 287 CZ ARG A 21 6.461 -3.324 7.030 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.561 -3.254 6.270 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.540 -3.796 8.282 1.00 0.00 N ATOM 0 H ARG A 21 0.792 -0.194 3.841 1.00 0.00 H new ATOM 0 HA ARG A 21 1.205 -2.034 6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.295 -0.126 4.966 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.414 -0.903 6.532 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.070 -3.148 5.217 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.447 -2.208 3.787 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.563 -3.049 4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.573 -1.416 5.083 1.00 0.00 H new ATOM 0 HE ARG A 21 4.462 -2.990 7.145 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.500 -2.895 5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.460 -3.559 6.644 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.702 -3.850 8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.438 -4.101 8.656 1.00 0.00 H new ATOM 303 N SER A 22 -0.215 -0.129 7.010 1.00 0.00 N ATOM 304 CA SER A 22 -0.843 0.909 7.810 1.00 0.00 C ATOM 305 C SER A 22 -1.428 1.991 6.900 1.00 0.00 C ATOM 306 O SER A 22 -1.525 3.152 7.292 1.00 0.00 O ATOM 307 CB SER A 22 0.155 1.526 8.793 1.00 0.00 C ATOM 308 OG SER A 22 -0.285 1.411 10.144 1.00 0.00 O ATOM 0 H SER A 22 -0.736 -1.005 6.962 1.00 0.00 H new ATOM 0 HA SER A 22 -1.648 0.455 8.387 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.122 1.035 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.302 2.578 8.548 1.00 0.00 H new ATOM 0 HG SER A 22 0.380 1.815 10.740 1.00 0.00 H new ATOM 314 N GLY A 23 -1.802 1.570 5.700 1.00 0.00 N ATOM 315 CA GLY A 23 -2.375 2.487 4.730 1.00 0.00 C ATOM 316 C GLY A 23 -1.312 2.980 3.747 1.00 0.00 C ATOM 317 O GLY A 23 -1.627 3.673 2.780 1.00 0.00 O ATOM 0 H GLY A 23 -1.719 0.606 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.177 1.990 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.820 3.337 5.247 1.00 0.00 H new ATOM 321 N LYS A 24 -0.073 2.602 4.025 1.00 0.00 N ATOM 322 CA LYS A 24 1.039 2.996 3.178 1.00 0.00 C ATOM 323 C LYS A 24 1.724 1.744 2.626 1.00 0.00 C ATOM 324 O LYS A 24 2.126 0.865 3.387 1.00 0.00 O ATOM 325 CB LYS A 24 1.985 3.931 3.934 1.00 0.00 C ATOM 326 CG LYS A 24 1.256 4.644 5.074 1.00 0.00 C ATOM 327 CD LYS A 24 2.211 5.546 5.858 1.00 0.00 C ATOM 328 CE LYS A 24 1.964 7.020 5.532 1.00 0.00 C ATOM 329 NZ LYS A 24 3.197 7.648 5.007 1.00 0.00 N ATOM 0 H LYS A 24 0.185 2.026 4.826 1.00 0.00 H new ATOM 0 HA LYS A 24 0.680 3.567 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.823 3.360 4.334 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.400 4.668 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.437 5.240 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.814 3.907 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.079 5.379 6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.242 5.285 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.163 7.107 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.634 7.546 6.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.012 8.648 4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.951 7.582 5.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.495 7.156 4.141 1.00 0.00 H new ATOM 343 N CYS A 25 1.834 1.701 1.307 1.00 0.00 N ATOM 344 CA CYS A 25 2.463 0.570 0.644 1.00 0.00 C ATOM 345 C CYS A 25 3.744 0.221 1.403 1.00 0.00 C ATOM 346 O CYS A 25 4.411 1.073 1.988 1.00 0.00 O ATOM 347 CB CYS A 25 2.735 0.860 -0.833 1.00 0.00 C ATOM 348 SG CYS A 25 1.380 0.392 -1.969 1.00 0.00 S ATOM 0 H CYS A 25 1.498 2.431 0.679 1.00 0.00 H new ATOM 0 HA CYS A 25 1.788 -0.286 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.936 1.925 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.640 0.331 -1.132 1.00 0.00 H new ATOM 353 N GLY A 26 4.079 -1.072 1.380 1.00 0.00 N ATOM 354 CA GLY A 26 5.266 -1.562 2.053 1.00 0.00 C ATOM 355 C GLY A 26 5.300 -3.084 2.020 1.00 0.00 C ATOM 356 O GLY A 26 4.424 -3.745 2.549 1.00 0.00 O ATOM 357 OXT GLY A 26 6.217 -3.675 1.457 1.00 0.00 O ATOM 0 H GLY A 26 3.539 -1.792 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.158 -1.161 1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.277 -1.213 3.086 1.00 0.00 H new TER 361 GLY A 26