USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ -118:sc= 0.141 (180deg=0.000595) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 144:sc= -0.222 (180deg=-1.2!) 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 180:sc= -0.0125 USER MOD Single : A 19 SER OG : rot 180:sc= -0.587 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 10.954 2.216 -4.966 1.00 0.00 N ATOM 2 CA CYS A 1 10.018 1.928 -3.843 1.00 0.00 C ATOM 3 C CYS A 1 8.878 2.948 -3.856 1.00 0.00 C ATOM 4 O CYS A 1 8.857 3.856 -4.662 1.00 0.00 O ATOM 5 CB CYS A 1 10.777 2.008 -2.518 1.00 0.00 C ATOM 6 SG CYS A 1 11.156 3.734 -2.127 1.00 0.00 S ATOM 0 H1 CYS A 1 10.974 1.406 -5.618 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.633 3.063 -5.477 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.909 2.380 -4.588 1.00 0.00 H new ATOM 0 HA CYS A 1 9.602 0.927 -3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.179 1.568 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.699 1.430 -2.582 1.00 0.00 H new ATOM 13 N LYS A 2 7.923 2.805 -2.975 1.00 0.00 N ATOM 14 CA LYS A 2 6.789 3.768 -2.956 1.00 0.00 C ATOM 15 C LYS A 2 6.707 4.464 -1.597 1.00 0.00 C ATOM 16 O LYS A 2 7.449 4.163 -0.686 1.00 0.00 O ATOM 17 CB LYS A 2 5.484 3.021 -3.217 1.00 0.00 C ATOM 18 CG LYS A 2 5.465 2.516 -4.658 1.00 0.00 C ATOM 19 CD LYS A 2 4.656 3.478 -5.533 1.00 0.00 C ATOM 20 CE LYS A 2 3.303 2.846 -5.864 1.00 0.00 C ATOM 21 NZ LYS A 2 3.206 2.625 -7.333 1.00 0.00 N ATOM 0 H LYS A 2 7.881 2.067 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 2 6.950 4.517 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.387 2.184 -2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.634 3.680 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.483 2.433 -5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.028 1.518 -4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.510 4.425 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.201 3.699 -6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.192 1.900 -5.335 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.494 3.495 -5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.286 2.195 -7.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.294 3.536 -7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.970 1.989 -7.640 1.00 0.00 H new ATOM 35 N GLY A 3 5.799 5.389 -1.456 1.00 0.00 N ATOM 36 CA GLY A 3 5.656 6.109 -0.157 1.00 0.00 C ATOM 37 C GLY A 3 4.283 5.803 0.442 1.00 0.00 C ATOM 38 O GLY A 3 3.421 5.254 -0.215 1.00 0.00 O ATOM 0 H GLY A 3 5.148 5.679 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.443 5.800 0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.768 7.183 -0.309 1.00 0.00 H new ATOM 42 N LYS A 4 4.067 6.146 1.683 1.00 0.00 N ATOM 43 CA LYS A 4 2.756 5.866 2.310 1.00 0.00 C ATOM 44 C LYS A 4 1.655 6.600 1.542 1.00 0.00 C ATOM 45 O LYS A 4 1.879 7.619 0.921 1.00 0.00 O ATOM 46 CB LYS A 4 2.794 6.323 3.772 1.00 0.00 C ATOM 47 CG LYS A 4 2.238 7.743 3.910 1.00 0.00 C ATOM 48 CD LYS A 4 2.513 8.277 5.317 1.00 0.00 C ATOM 49 CE LYS A 4 1.295 9.068 5.804 1.00 0.00 C ATOM 50 NZ LYS A 4 0.115 8.161 5.878 1.00 0.00 N ATOM 0 H LYS A 4 4.747 6.609 2.286 1.00 0.00 H new ATOM 0 HA LYS A 4 2.545 4.797 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.211 5.638 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.819 6.291 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.697 8.396 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.166 7.743 3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.721 7.452 5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.397 8.915 5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.497 9.501 6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.090 9.896 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.474 8.424 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.444 8.247 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.439 7.179 5.986 1.00 0.00 H new ATOM 64 N GLY A 5 0.467 6.077 1.592 1.00 0.00 N ATOM 65 CA GLY A 5 -0.679 6.718 0.879 1.00 0.00 C ATOM 66 C GLY A 5 -0.443 6.741 -0.639 1.00 0.00 C ATOM 67 O GLY A 5 -1.267 7.224 -1.389 1.00 0.00 O ATOM 0 H GLY A 5 0.233 5.224 2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.598 6.175 1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.815 7.736 1.244 1.00 0.00 H new ATOM 71 N ALA A 6 0.670 6.232 -1.108 1.00 0.00 N ATOM 72 CA ALA A 6 0.938 6.236 -2.574 1.00 0.00 C ATOM 73 C ALA A 6 0.215 5.073 -3.260 1.00 0.00 C ATOM 74 O ALA A 6 0.641 4.600 -4.295 1.00 0.00 O ATOM 75 CB ALA A 6 2.443 6.114 -2.810 1.00 0.00 C ATOM 0 H ALA A 6 1.403 5.814 -0.536 1.00 0.00 H new ATOM 0 HA ALA A 6 0.569 7.170 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.645 6.116 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.954 6.956 -2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.805 5.183 -2.375 1.00 0.00 H new ATOM 81 N LYS A 7 -0.869 4.605 -2.705 1.00 0.00 N ATOM 82 CA LYS A 7 -1.598 3.478 -3.330 1.00 0.00 C ATOM 83 C LYS A 7 -0.668 2.286 -3.531 1.00 0.00 C ATOM 84 O LYS A 7 0.539 2.413 -3.558 1.00 0.00 O ATOM 85 CB LYS A 7 -2.157 3.911 -4.676 1.00 0.00 C ATOM 86 CG LYS A 7 -3.652 3.642 -4.669 1.00 0.00 C ATOM 87 CD LYS A 7 -4.046 2.857 -5.922 1.00 0.00 C ATOM 88 CE LYS A 7 -3.589 3.620 -7.168 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.308 2.653 -8.267 1.00 0.00 N ATOM 0 H LYS A 7 -1.279 4.960 -1.841 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.414 3.184 -2.669 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.961 4.969 -4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.674 3.362 -5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.925 3.079 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.200 4.584 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.591 1.867 -5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.126 2.711 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.359 4.326 -7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.695 4.202 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.997 3.171 -9.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.559 1.996 -7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.171 2.116 -8.486 1.00 0.00 H new ATOM 103 N CYS A 8 -1.233 1.124 -3.680 1.00 0.00 N ATOM 104 CA CYS A 8 -0.395 -0.089 -3.897 1.00 0.00 C ATOM 105 C CYS A 8 -1.306 -1.194 -4.459 1.00 0.00 C ATOM 106 O CYS A 8 -2.488 -0.987 -4.654 1.00 0.00 O ATOM 107 CB CYS A 8 0.273 -0.496 -2.551 1.00 0.00 C ATOM 108 SG CYS A 8 -0.100 -2.213 -2.067 1.00 0.00 S ATOM 0 H CYS A 8 -2.239 0.959 -3.661 1.00 0.00 H new ATOM 0 HA CYS A 8 0.408 0.094 -4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.353 -0.374 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.064 0.180 -1.765 1.00 0.00 H new ATOM 113 N SER A 9 -0.782 -2.363 -4.712 1.00 0.00 N ATOM 114 CA SER A 9 -1.642 -3.452 -5.245 1.00 0.00 C ATOM 115 C SER A 9 -2.205 -4.252 -4.074 1.00 0.00 C ATOM 116 O SER A 9 -3.395 -4.473 -3.974 1.00 0.00 O ATOM 117 CB SER A 9 -0.810 -4.368 -6.145 1.00 0.00 C ATOM 118 OG SER A 9 -0.662 -3.761 -7.423 1.00 0.00 O ATOM 0 H SER A 9 0.198 -2.608 -4.573 1.00 0.00 H new ATOM 0 HA SER A 9 -2.459 -3.028 -5.829 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.168 -4.545 -5.698 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.296 -5.339 -6.244 1.00 0.00 H new ATOM 0 HG SER A 9 -0.128 -4.344 -8.002 1.00 0.00 H new ATOM 124 N ARG A 10 -1.357 -4.660 -3.181 1.00 0.00 N ATOM 125 CA ARG A 10 -1.823 -5.430 -1.988 1.00 0.00 C ATOM 126 C ARG A 10 -0.615 -5.886 -1.164 1.00 0.00 C ATOM 127 O ARG A 10 -0.310 -5.322 -0.133 1.00 0.00 O ATOM 128 CB ARG A 10 -2.631 -6.653 -2.435 1.00 0.00 C ATOM 129 CG ARG A 10 -3.261 -7.324 -1.212 1.00 0.00 C ATOM 130 CD ARG A 10 -4.157 -6.323 -0.487 1.00 0.00 C ATOM 131 NE ARG A 10 -5.454 -6.979 -0.125 1.00 0.00 N ATOM 132 CZ ARG A 10 -6.155 -7.637 -1.011 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.838 -7.597 -2.279 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.214 -8.298 -0.634 1.00 0.00 N ATOM 0 H ARG A 10 -0.351 -4.495 -3.221 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.457 -4.788 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.408 -6.352 -3.138 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.984 -7.358 -2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.843 -8.193 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.482 -7.684 -0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.659 -5.958 0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.341 -5.457 -1.123 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.798 -6.911 0.833 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.036 -7.048 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.393 -8.115 -2.960 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.491 -8.300 0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.765 -8.813 -1.321 1.00 0.00 H new ATOM 148 N LEU A 11 0.073 -6.905 -1.605 1.00 0.00 N ATOM 149 CA LEU A 11 1.255 -7.391 -0.839 1.00 0.00 C ATOM 150 C LEU A 11 2.514 -7.251 -1.695 1.00 0.00 C ATOM 151 O LEU A 11 3.443 -8.028 -1.583 1.00 0.00 O ATOM 152 CB LEU A 11 1.054 -8.861 -0.467 1.00 0.00 C ATOM 153 CG LEU A 11 0.874 -8.983 1.047 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.460 -9.668 1.348 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.016 -9.816 1.634 1.00 0.00 C ATOM 0 H LEU A 11 -0.132 -7.420 -2.461 1.00 0.00 H new ATOM 0 HA LEU A 11 1.366 -6.798 0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.180 -9.261 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.912 -9.450 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 11 0.883 -7.989 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.589 -9.755 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.275 -9.076 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.468 -10.662 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.886 -9.902 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.008 -10.810 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.968 -9.330 1.421 1.00 0.00 H new ATOM 167 N MET A 12 2.555 -6.266 -2.548 1.00 0.00 N ATOM 168 CA MET A 12 3.757 -6.075 -3.408 1.00 0.00 C ATOM 169 C MET A 12 4.896 -5.489 -2.569 1.00 0.00 C ATOM 170 O MET A 12 6.007 -5.330 -3.037 1.00 0.00 O ATOM 171 CB MET A 12 3.417 -5.119 -4.554 1.00 0.00 C ATOM 172 CG MET A 12 2.938 -5.925 -5.761 1.00 0.00 C ATOM 173 SD MET A 12 4.342 -6.265 -6.852 1.00 0.00 S ATOM 174 CE MET A 12 3.903 -5.093 -8.158 1.00 0.00 C ATOM 0 H MET A 12 1.809 -5.585 -2.687 1.00 0.00 H new ATOM 0 HA MET A 12 4.068 -7.035 -3.819 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.643 -4.418 -4.240 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.293 -4.528 -4.822 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.485 -6.860 -5.431 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.170 -5.371 -6.301 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.649 -5.136 -8.951 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.925 -5.351 -8.565 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.869 -4.085 -7.746 1.00 0.00 H new ATOM 184 N TYR A 13 4.629 -5.166 -1.331 1.00 0.00 N ATOM 185 CA TYR A 13 5.695 -4.592 -0.461 1.00 0.00 C ATOM 186 C TYR A 13 6.492 -3.550 -1.247 1.00 0.00 C ATOM 187 O TYR A 13 7.702 -3.613 -1.334 1.00 0.00 O ATOM 188 CB TYR A 13 6.630 -5.711 0.006 1.00 0.00 C ATOM 189 CG TYR A 13 6.047 -6.376 1.230 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.560 -5.595 2.283 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.994 -7.773 1.309 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.021 -6.211 3.419 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.454 -8.390 2.443 1.00 0.00 C ATOM 194 CZ TYR A 13 4.966 -7.608 3.498 1.00 0.00 C ATOM 195 OH TYR A 13 4.435 -8.216 4.618 1.00 0.00 O ATOM 0 H TYR A 13 3.718 -5.275 -0.885 1.00 0.00 H new ATOM 0 HA TYR A 13 5.239 -4.116 0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.764 -6.444 -0.790 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.615 -5.305 0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.600 -4.518 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.370 -8.374 0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.648 -5.609 4.234 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.413 -9.467 2.505 1.00 0.00 H new ATOM 0 HH TYR A 13 4.472 -9.189 4.510 1.00 0.00 H new ATOM 205 N ASP A 14 5.821 -2.583 -1.816 1.00 0.00 N ATOM 206 CA ASP A 14 6.539 -1.533 -2.592 1.00 0.00 C ATOM 207 C ASP A 14 6.790 -0.327 -1.689 1.00 0.00 C ATOM 208 O ASP A 14 7.654 0.485 -1.949 1.00 0.00 O ATOM 209 CB ASP A 14 5.687 -1.105 -3.789 1.00 0.00 C ATOM 210 CG ASP A 14 6.237 -1.744 -5.064 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.101 -2.948 -5.206 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.785 -1.018 -5.879 1.00 0.00 O ATOM 0 H ASP A 14 4.807 -2.476 -1.776 1.00 0.00 H new ATOM 0 HA ASP A 14 7.489 -1.929 -2.950 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.651 -1.406 -3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.693 -0.019 -3.883 1.00 0.00 H new ATOM 217 N CYS A 15 6.040 -0.207 -0.628 1.00 0.00 N ATOM 218 CA CYS A 15 6.240 0.946 0.294 1.00 0.00 C ATOM 219 C CYS A 15 7.668 0.960 0.781 1.00 0.00 C ATOM 220 O CYS A 15 8.167 0.023 1.373 1.00 0.00 O ATOM 221 CB CYS A 15 5.288 0.849 1.483 1.00 0.00 C ATOM 222 SG CYS A 15 3.649 0.337 0.908 1.00 0.00 S ATOM 0 H CYS A 15 5.300 -0.855 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 15 6.030 1.870 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.670 0.132 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.223 1.812 1.989 1.00 0.00 H new ATOM 227 N CYS A 16 8.320 2.038 0.519 1.00 0.00 N ATOM 228 CA CYS A 16 9.724 2.197 0.928 1.00 0.00 C ATOM 229 C CYS A 16 9.876 1.872 2.414 1.00 0.00 C ATOM 230 O CYS A 16 10.868 1.314 2.838 1.00 0.00 O ATOM 231 CB CYS A 16 10.120 3.642 0.668 1.00 0.00 C ATOM 232 SG CYS A 16 11.708 3.672 -0.186 1.00 0.00 S ATOM 0 H CYS A 16 7.928 2.839 0.024 1.00 0.00 H new ATOM 0 HA CYS A 16 10.365 1.519 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.359 4.138 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.188 4.189 1.609 1.00 0.00 H new ATOM 237 N THR A 17 8.903 2.217 3.211 1.00 0.00 N ATOM 238 CA THR A 17 9.000 1.927 4.668 1.00 0.00 C ATOM 239 C THR A 17 7.610 1.615 5.227 1.00 0.00 C ATOM 240 O THR A 17 6.983 2.446 5.855 1.00 0.00 O ATOM 241 CB THR A 17 9.580 3.145 5.389 1.00 0.00 C ATOM 242 OG1 THR A 17 9.509 2.942 6.792 1.00 0.00 O ATOM 243 CG2 THR A 17 8.780 4.393 5.009 1.00 0.00 C ATOM 0 H THR A 17 8.047 2.686 2.917 1.00 0.00 H new ATOM 0 HA THR A 17 9.650 1.066 4.823 1.00 0.00 H new ATOM 0 HB THR A 17 10.621 3.280 5.095 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.882 3.721 7.255 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.194 5.261 5.523 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.837 4.548 3.932 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.738 4.260 5.301 1.00 0.00 H new ATOM 251 N GLY A 18 7.124 0.424 5.008 1.00 0.00 N ATOM 252 CA GLY A 18 5.775 0.060 5.530 1.00 0.00 C ATOM 253 C GLY A 18 5.094 -0.912 4.565 1.00 0.00 C ATOM 254 O GLY A 18 5.699 -1.405 3.634 1.00 0.00 O ATOM 0 H GLY A 18 7.602 -0.313 4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.867 -0.396 6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.166 0.956 5.648 1.00 0.00 H new ATOM 258 N SER A 19 3.836 -1.190 4.779 1.00 0.00 N ATOM 259 CA SER A 19 3.114 -2.127 3.873 1.00 0.00 C ATOM 260 C SER A 19 1.906 -1.408 3.270 1.00 0.00 C ATOM 261 O SER A 19 1.829 -0.195 3.284 1.00 0.00 O ATOM 262 CB SER A 19 2.648 -3.351 4.664 1.00 0.00 C ATOM 263 OG SER A 19 1.281 -3.190 5.019 1.00 0.00 O ATOM 0 H SER A 19 3.278 -0.808 5.542 1.00 0.00 H new ATOM 0 HA SER A 19 3.780 -2.454 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.776 -4.254 4.067 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.256 -3.472 5.560 1.00 0.00 H new ATOM 0 HG SER A 19 0.980 -3.974 5.524 1.00 0.00 H new ATOM 269 N CYS A 20 0.958 -2.134 2.739 1.00 0.00 N ATOM 270 CA CYS A 20 -0.231 -1.464 2.139 1.00 0.00 C ATOM 271 C CYS A 20 -1.388 -1.447 3.141 1.00 0.00 C ATOM 272 O CYS A 20 -1.535 -2.336 3.958 1.00 0.00 O ATOM 273 CB CYS A 20 -0.679 -2.217 0.887 1.00 0.00 C ATOM 274 SG CYS A 20 0.719 -2.442 -0.236 1.00 0.00 S ATOM 0 H CYS A 20 0.955 -3.153 2.695 1.00 0.00 H new ATOM 0 HA CYS A 20 0.045 -0.442 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.092 -3.187 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.473 -1.664 0.385 1.00 0.00 H new ATOM 279 N ARG A 21 -2.220 -0.446 3.069 1.00 0.00 N ATOM 280 CA ARG A 21 -3.385 -0.362 3.992 1.00 0.00 C ATOM 281 C ARG A 21 -4.549 0.290 3.249 1.00 0.00 C ATOM 282 O ARG A 21 -4.379 1.259 2.538 1.00 0.00 O ATOM 283 CB ARG A 21 -3.024 0.482 5.213 1.00 0.00 C ATOM 284 CG ARG A 21 -2.689 -0.435 6.392 1.00 0.00 C ATOM 285 CD ARG A 21 -2.523 0.405 7.660 1.00 0.00 C ATOM 286 NE ARG A 21 -2.021 -0.452 8.770 1.00 0.00 N ATOM 287 CZ ARG A 21 -1.511 0.097 9.842 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.427 1.398 9.939 1.00 0.00 N ATOM 289 NH2 ARG A 21 -1.082 -0.655 10.821 1.00 0.00 N ATOM 0 H ARG A 21 -2.142 0.324 2.404 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.663 -1.362 4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.173 1.123 4.985 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.856 1.137 5.474 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.481 -1.170 6.531 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.773 -0.989 6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.827 1.223 7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.477 0.854 7.937 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.075 -1.468 8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.760 1.989 9.177 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.029 1.822 10.777 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.145 -1.671 10.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.684 -0.226 11.657 1.00 0.00 H new ATOM 303 N SER A 22 -5.731 -0.236 3.401 1.00 0.00 N ATOM 304 CA SER A 22 -6.900 0.356 2.693 1.00 0.00 C ATOM 305 C SER A 22 -6.557 0.531 1.212 1.00 0.00 C ATOM 306 O SER A 22 -7.101 1.379 0.533 1.00 0.00 O ATOM 307 CB SER A 22 -7.228 1.719 3.301 1.00 0.00 C ATOM 308 OG SER A 22 -6.935 1.694 4.692 1.00 0.00 O ATOM 0 H SER A 22 -5.939 -1.048 3.983 1.00 0.00 H new ATOM 0 HA SER A 22 -7.761 -0.304 2.796 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.647 2.499 2.809 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.280 1.957 3.143 1.00 0.00 H new ATOM 0 HG SER A 22 -7.142 2.567 5.086 1.00 0.00 H new ATOM 314 N GLY A 23 -5.654 -0.266 0.706 1.00 0.00 N ATOM 315 CA GLY A 23 -5.271 -0.146 -0.731 1.00 0.00 C ATOM 316 C GLY A 23 -4.285 1.011 -0.904 1.00 0.00 C ATOM 317 O GLY A 23 -4.250 1.661 -1.930 1.00 0.00 O ATOM 0 H GLY A 23 -5.165 -0.995 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.820 -1.076 -1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.158 0.024 -1.341 1.00 0.00 H new ATOM 321 N LYS A 24 -3.482 1.272 0.092 1.00 0.00 N ATOM 322 CA LYS A 24 -2.500 2.385 -0.014 1.00 0.00 C ATOM 323 C LYS A 24 -1.220 2.024 0.725 1.00 0.00 C ATOM 324 O LYS A 24 -1.207 1.189 1.603 1.00 0.00 O ATOM 325 CB LYS A 24 -3.093 3.652 0.589 1.00 0.00 C ATOM 326 CG LYS A 24 -4.059 4.266 -0.414 1.00 0.00 C ATOM 327 CD LYS A 24 -4.182 5.771 -0.159 1.00 0.00 C ATOM 328 CE LYS A 24 -5.113 6.011 1.029 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.186 6.967 0.637 1.00 0.00 N ATOM 0 H LYS A 24 -3.465 0.761 0.975 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.270 2.554 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.611 3.420 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.301 4.360 0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.706 4.087 -1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.037 3.792 -0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.200 6.198 0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.571 6.271 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.553 5.069 1.356 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.548 6.408 1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.819 7.129 1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.758 7.869 0.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.731 6.571 -0.155 1.00 0.00 H new ATOM 343 N CYS A 25 -0.141 2.657 0.370 1.00 0.00 N ATOM 344 CA CYS A 25 1.154 2.359 1.047 1.00 0.00 C ATOM 345 C CYS A 25 1.149 2.950 2.456 1.00 0.00 C ATOM 346 O CYS A 25 0.236 3.658 2.831 1.00 0.00 O ATOM 347 CB CYS A 25 2.305 2.962 0.242 1.00 0.00 C ATOM 348 SG CYS A 25 3.215 1.631 -0.581 1.00 0.00 S ATOM 0 H CYS A 25 -0.096 3.369 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 25 1.285 1.279 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.919 3.666 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.970 3.522 0.899 1.00 0.00 H new HETATM 353 N NH2 A 26 2.141 2.684 3.259 1.00 0.00 N TER 355 NH2 A 26