USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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+ -134:sc= 1.14 (180deg=0.226) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= 0.216 (180deg=0.0249) 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 170:sc= -0.109! USER MOD Single : A 19 SER OG : rot -101:sc= 0.36 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 0.941 -0.263 -9.725 1.00 0.00 N ATOM 2 CA CYS A 1 1.204 -0.314 -8.301 1.00 0.00 C ATOM 3 C CYS A 1 1.682 1.048 -7.817 1.00 0.00 C ATOM 4 O CYS A 1 1.824 1.954 -8.636 1.00 0.00 O ATOM 5 CB CYS A 1 2.249 -1.387 -8.016 1.00 0.00 C ATOM 6 SG CYS A 1 3.495 -1.565 -9.318 1.00 0.00 S ATOM 0 H1 CYS A 1 0.028 -0.719 -9.926 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.909 0.729 -10.037 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.697 -0.762 -10.236 1.00 0.00 H new ATOM 0 HA CYS A 1 0.289 -0.567 -7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.750 -1.151 -7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.745 -2.343 -7.877 1.00 0.00 H new ATOM 13 N LYS A 2 1.917 1.167 -6.518 1.00 0.00 N ATOM 14 CA LYS A 2 2.376 2.425 -5.953 1.00 0.00 C ATOM 15 C LYS A 2 3.689 2.192 -5.202 1.00 0.00 C ATOM 16 O LYS A 2 3.962 1.080 -4.753 1.00 0.00 O ATOM 17 CB LYS A 2 1.280 3.058 -5.095 1.00 0.00 C ATOM 18 CG LYS A 2 0.914 4.451 -5.613 1.00 0.00 C ATOM 19 CD LYS A 2 2.139 5.368 -5.633 1.00 0.00 C ATOM 20 CE LYS A 2 1.726 6.828 -5.830 1.00 0.00 C ATOM 21 NZ LYS A 2 2.650 7.730 -5.105 1.00 0.00 N ATOM 0 H LYS A 2 1.798 0.413 -5.841 1.00 0.00 H new ATOM 0 HA LYS A 2 2.584 3.145 -6.744 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.396 2.420 -5.100 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.617 3.128 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.498 4.372 -6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.140 4.886 -4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.690 5.265 -4.698 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.812 5.065 -6.435 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.728 7.073 -6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.708 6.976 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.356 8.717 -5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.628 7.507 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.616 7.601 -5.467 1.00 0.00 H new ATOM 35 N GLY A 3 4.465 3.259 -5.089 1.00 0.00 N ATOM 36 CA GLY A 3 5.743 3.185 -4.401 1.00 0.00 C ATOM 37 C GLY A 3 5.543 3.027 -2.892 1.00 0.00 C ATOM 38 O GLY A 3 4.733 3.733 -2.292 1.00 0.00 O ATOM 0 H GLY A 3 4.234 4.180 -5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.319 2.343 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.322 4.086 -4.603 1.00 0.00 H new ATOM 42 N LYS A 4 6.297 2.099 -2.321 1.00 0.00 N ATOM 43 CA LYS A 4 6.213 1.841 -0.894 1.00 0.00 C ATOM 44 C LYS A 4 6.073 3.167 -0.146 1.00 0.00 C ATOM 45 O LYS A 4 6.815 4.113 -0.410 1.00 0.00 O ATOM 46 CB LYS A 4 7.402 0.996 -0.431 1.00 0.00 C ATOM 47 CG LYS A 4 8.719 1.750 -0.629 1.00 0.00 C ATOM 48 CD LYS A 4 9.259 2.269 0.705 1.00 0.00 C ATOM 49 CE LYS A 4 10.332 3.336 0.484 1.00 0.00 C ATOM 50 NZ LYS A 4 9.752 4.691 0.621 1.00 0.00 N ATOM 0 H LYS A 4 6.969 1.517 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 4 5.325 1.252 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.281 0.737 0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.427 0.060 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.454 1.091 -1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.565 2.585 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.442 2.686 1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.676 1.442 1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.138 3.204 1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.770 3.220 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.284 5.358 0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.757 4.675 0.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.807 4.993 1.615 1.00 0.00 H new ATOM 64 N GLY A 5 5.119 3.196 0.771 1.00 0.00 N ATOM 65 CA GLY A 5 4.873 4.392 1.559 1.00 0.00 C ATOM 66 C GLY A 5 3.807 5.272 0.902 1.00 0.00 C ATOM 67 O GLY A 5 3.599 6.413 1.313 1.00 0.00 O ATOM 0 H GLY A 5 4.506 2.410 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.551 4.111 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.799 4.957 1.668 1.00 0.00 H new ATOM 71 N ALA A 6 3.159 4.708 -0.107 1.00 0.00 N ATOM 72 CA ALA A 6 2.121 5.426 -0.824 1.00 0.00 C ATOM 73 C ALA A 6 0.751 5.010 -0.283 1.00 0.00 C ATOM 74 O ALA A 6 0.427 3.824 -0.253 1.00 0.00 O ATOM 75 CB ALA A 6 2.259 5.162 -2.325 1.00 0.00 C ATOM 0 H ALA A 6 3.334 3.761 -0.444 1.00 0.00 H new ATOM 0 HA ALA A 6 2.224 6.500 -0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.479 5.701 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.237 5.502 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.160 4.094 -2.517 1.00 0.00 H new ATOM 81 N LYS A 7 -0.015 6.008 0.132 1.00 0.00 N ATOM 82 CA LYS A 7 -1.341 5.760 0.670 1.00 0.00 C ATOM 83 C LYS A 7 -2.058 4.730 -0.204 1.00 0.00 C ATOM 84 O LYS A 7 -2.157 4.903 -1.418 1.00 0.00 O ATOM 85 CB LYS A 7 -2.109 7.073 0.829 1.00 0.00 C ATOM 86 CG LYS A 7 -2.209 7.815 -0.507 1.00 0.00 C ATOM 87 CD LYS A 7 -1.164 8.930 -0.594 1.00 0.00 C ATOM 88 CE LYS A 7 -1.722 10.146 -1.334 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.134 11.194 -0.374 1.00 0.00 N ATOM 0 H LYS A 7 0.258 6.991 0.106 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.272 5.335 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.109 6.870 1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.609 7.704 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.066 7.113 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.207 8.238 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.853 9.221 0.409 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.276 8.562 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.968 10.543 -2.013 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.575 9.848 -1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.510 12.012 -0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.869 10.817 0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.312 11.491 0.190 1.00 0.00 H new ATOM 103 N CYS A 8 -2.539 3.680 0.446 1.00 0.00 N ATOM 104 CA CYS A 8 -3.243 2.623 -0.259 1.00 0.00 C ATOM 105 C CYS A 8 -4.694 2.603 0.230 1.00 0.00 C ATOM 106 O CYS A 8 -5.157 3.562 0.845 1.00 0.00 O ATOM 107 CB CYS A 8 -2.561 1.266 -0.071 1.00 0.00 C ATOM 108 SG CYS A 8 -3.151 0.301 1.367 1.00 0.00 S ATOM 0 H CYS A 8 -2.455 3.539 1.453 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.223 2.822 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.709 0.673 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.488 1.426 0.033 1.00 0.00 H new ATOM 113 N SER A 9 -5.369 1.502 -0.063 1.00 0.00 N ATOM 114 CA SER A 9 -6.757 1.345 0.338 1.00 0.00 C ATOM 115 C SER A 9 -6.883 0.210 1.356 1.00 0.00 C ATOM 116 O SER A 9 -5.878 -0.336 1.809 1.00 0.00 O ATOM 117 CB SER A 9 -7.652 1.074 -0.872 1.00 0.00 C ATOM 118 OG SER A 9 -8.158 2.279 -1.443 1.00 0.00 O ATOM 0 H SER A 9 -4.981 0.709 -0.574 1.00 0.00 H new ATOM 0 HA SER A 9 -7.087 2.276 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.087 0.525 -1.625 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.484 0.438 -0.572 1.00 0.00 H new ATOM 0 HG SER A 9 -8.723 2.063 -2.214 1.00 0.00 H new ATOM 124 N ARG A 10 -8.125 -0.110 1.687 1.00 0.00 N ATOM 125 CA ARG A 10 -8.394 -1.170 2.643 1.00 0.00 C ATOM 126 C ARG A 10 -7.408 -2.324 2.450 1.00 0.00 C ATOM 127 O ARG A 10 -6.673 -2.678 3.370 1.00 0.00 O ATOM 128 CB ARG A 10 -9.822 -1.698 2.492 1.00 0.00 C ATOM 129 CG ARG A 10 -10.666 -1.359 3.722 1.00 0.00 C ATOM 130 CD ARG A 10 -12.149 -1.254 3.359 1.00 0.00 C ATOM 131 NE ARG A 10 -12.780 -2.591 3.419 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.993 -3.270 4.554 1.00 0.00 C ATOM 133 NH1 ARG A 10 -12.627 -2.743 5.731 1.00 0.00 N ATOM 134 NH2 ARG A 10 -13.572 -4.478 4.513 1.00 0.00 N ATOM 0 H ARG A 10 -8.956 0.346 1.310 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.277 -0.752 3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.281 -1.267 1.602 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.801 -2.778 2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.528 -2.126 4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.326 -0.417 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.653 -0.574 4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.258 -0.836 2.358 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.071 -3.022 2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.186 -1.824 5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.790 -3.261 6.594 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.850 -4.880 3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.734 -4.995 5.377 1.00 0.00 H new ATOM 148 N LEU A 11 -7.424 -2.878 1.246 1.00 0.00 N ATOM 149 CA LEU A 11 -6.540 -3.984 0.920 1.00 0.00 C ATOM 150 C LEU A 11 -6.828 -4.458 -0.506 1.00 0.00 C ATOM 151 O LEU A 11 -7.813 -5.155 -0.746 1.00 0.00 O ATOM 152 CB LEU A 11 -6.657 -5.090 1.970 1.00 0.00 C ATOM 153 CG LEU A 11 -5.337 -5.623 2.533 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.976 -4.919 3.843 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.383 -7.144 2.693 1.00 0.00 C ATOM 0 H LEU A 11 -8.035 -2.581 0.485 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.499 -3.660 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.257 -4.715 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.205 -5.924 1.531 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.545 -5.399 1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.034 -5.316 4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.873 -3.849 3.664 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.763 -5.090 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.433 -7.497 3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.188 -7.414 3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.561 -7.607 1.722 1.00 0.00 H new ATOM 167 N MET A 12 -5.951 -4.060 -1.416 1.00 0.00 N ATOM 168 CA MET A 12 -6.099 -4.435 -2.812 1.00 0.00 C ATOM 169 C MET A 12 -4.733 -4.650 -3.469 1.00 0.00 C ATOM 170 O MET A 12 -4.626 -4.665 -4.694 1.00 0.00 O ATOM 171 CB MET A 12 -6.857 -3.335 -3.559 1.00 0.00 C ATOM 172 CG MET A 12 -8.065 -2.857 -2.750 1.00 0.00 C ATOM 173 SD MET A 12 -9.094 -1.803 -3.758 1.00 0.00 S ATOM 174 CE MET A 12 -10.584 -1.794 -2.775 1.00 0.00 C ATOM 0 H MET A 12 -5.136 -3.482 -1.214 1.00 0.00 H new ATOM 0 HA MET A 12 -6.657 -5.370 -2.861 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.189 -2.496 -3.753 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.188 -3.710 -4.528 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.641 -3.714 -2.399 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.730 -2.315 -1.866 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.338 -1.177 -3.263 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.959 -2.812 -2.673 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.366 -1.387 -1.788 1.00 0.00 H new ATOM 184 N TYR A 13 -3.725 -4.811 -2.625 1.00 0.00 N ATOM 185 CA TYR A 13 -2.371 -5.024 -3.109 1.00 0.00 C ATOM 186 C TYR A 13 -2.105 -4.205 -4.374 1.00 0.00 C ATOM 187 O TYR A 13 -2.229 -4.717 -5.486 1.00 0.00 O ATOM 188 CB TYR A 13 -2.275 -6.513 -3.448 1.00 0.00 C ATOM 189 CG TYR A 13 -2.610 -7.440 -2.279 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.651 -7.726 -1.329 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.870 -7.993 -2.175 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.966 -8.600 -0.228 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.185 -8.866 -1.075 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.217 -9.127 -0.156 1.00 0.00 C ATOM 195 OH TYR A 13 -3.515 -9.952 0.883 1.00 0.00 O ATOM 0 H TYR A 13 -3.818 -4.798 -1.609 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.642 -4.718 -2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.950 -6.731 -4.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.265 -6.732 -3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.664 -7.295 -1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.620 -7.771 -2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.225 -8.831 0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.168 -9.304 -0.981 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.445 -10.253 0.806 1.00 0.00 H new ATOM 205 N ASP A 14 -1.746 -2.948 -4.162 1.00 0.00 N ATOM 206 CA ASP A 14 -1.461 -2.054 -5.271 1.00 0.00 C ATOM 207 C ASP A 14 -0.070 -1.445 -5.087 1.00 0.00 C ATOM 208 O ASP A 14 0.211 -0.363 -5.601 1.00 0.00 O ATOM 209 CB ASP A 14 -2.475 -0.909 -5.330 1.00 0.00 C ATOM 210 CG ASP A 14 -2.088 0.338 -4.533 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.517 0.156 -3.436 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.373 1.445 -5.038 1.00 0.00 O ATOM 0 H ASP A 14 -1.646 -2.527 -3.238 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.516 -2.633 -6.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.620 -0.625 -6.372 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.434 -1.274 -4.963 1.00 0.00 H new ATOM 217 N CYS A 15 0.764 -2.166 -4.352 1.00 0.00 N ATOM 218 CA CYS A 15 2.118 -1.710 -4.093 1.00 0.00 C ATOM 219 C CYS A 15 3.052 -2.377 -5.106 1.00 0.00 C ATOM 220 O CYS A 15 2.779 -3.481 -5.573 1.00 0.00 O ATOM 221 CB CYS A 15 2.545 -1.993 -2.651 1.00 0.00 C ATOM 222 SG CYS A 15 1.252 -1.684 -1.394 1.00 0.00 S ATOM 0 H CYS A 15 0.528 -3.063 -3.928 1.00 0.00 H new ATOM 0 HA CYS A 15 2.168 -0.628 -4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.862 -3.033 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.414 -1.378 -2.417 1.00 0.00 H new ATOM 227 N CYS A 16 4.134 -1.678 -5.414 1.00 0.00 N ATOM 228 CA CYS A 16 5.109 -2.189 -6.363 1.00 0.00 C ATOM 229 C CYS A 16 6.104 -3.068 -5.603 1.00 0.00 C ATOM 230 O CYS A 16 6.791 -3.894 -6.201 1.00 0.00 O ATOM 231 CB CYS A 16 5.809 -1.058 -7.119 1.00 0.00 C ATOM 232 SG CYS A 16 5.002 -0.569 -8.687 1.00 0.00 S ATOM 0 H CYS A 16 4.357 -0.762 -5.024 1.00 0.00 H new ATOM 0 HA CYS A 16 4.603 -2.786 -7.122 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.866 -0.185 -6.468 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.833 -1.363 -7.333 1.00 0.00 H new ATOM 237 N THR A 17 6.150 -2.860 -4.295 1.00 0.00 N ATOM 238 CA THR A 17 7.050 -3.623 -3.447 1.00 0.00 C ATOM 239 C THR A 17 6.352 -4.881 -2.925 1.00 0.00 C ATOM 240 O THR A 17 6.717 -5.996 -3.294 1.00 0.00 O ATOM 241 CB THR A 17 7.548 -2.699 -2.334 1.00 0.00 C ATOM 242 OG1 THR A 17 6.385 -2.436 -1.553 1.00 0.00 O ATOM 243 CG2 THR A 17 7.964 -1.323 -2.858 1.00 0.00 C ATOM 0 H THR A 17 5.578 -2.174 -3.802 1.00 0.00 H new ATOM 0 HA THR A 17 7.916 -3.977 -4.007 1.00 0.00 H new ATOM 0 HB THR A 17 8.393 -3.165 -1.827 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.643 -1.981 -0.725 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.309 -0.707 -2.028 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.769 -1.438 -3.584 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.110 -0.842 -3.336 1.00 0.00 H new ATOM 251 N GLY A 18 5.360 -4.659 -2.074 1.00 0.00 N ATOM 252 CA GLY A 18 4.608 -5.759 -1.498 1.00 0.00 C ATOM 253 C GLY A 18 3.141 -5.376 -1.294 1.00 0.00 C ATOM 254 O GLY A 18 2.413 -5.156 -2.261 1.00 0.00 O ATOM 0 H GLY A 18 5.060 -3.733 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.672 -6.629 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.049 -6.044 -0.543 1.00 0.00 H new ATOM 258 N SER A 19 2.751 -5.305 -0.030 1.00 0.00 N ATOM 259 CA SER A 19 1.385 -4.950 0.314 1.00 0.00 C ATOM 260 C SER A 19 1.360 -3.599 1.032 1.00 0.00 C ATOM 261 O SER A 19 2.308 -2.822 0.933 1.00 0.00 O ATOM 262 CB SER A 19 0.739 -6.027 1.186 1.00 0.00 C ATOM 263 OG SER A 19 1.076 -7.341 0.750 1.00 0.00 O ATOM 0 H SER A 19 3.358 -5.488 0.769 1.00 0.00 H new ATOM 0 HA SER A 19 0.809 -4.874 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.058 -5.895 2.220 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.344 -5.906 1.168 1.00 0.00 H new ATOM 0 HG SER A 19 0.331 -7.716 0.236 1.00 0.00 H new ATOM 269 N CYS A 20 0.265 -3.362 1.740 1.00 0.00 N ATOM 270 CA CYS A 20 0.104 -2.119 2.475 1.00 0.00 C ATOM 271 C CYS A 20 0.769 -2.280 3.843 1.00 0.00 C ATOM 272 O CYS A 20 0.903 -3.395 4.345 1.00 0.00 O ATOM 273 CB CYS A 20 -1.369 -1.722 2.600 1.00 0.00 C ATOM 274 SG CYS A 20 -1.674 0.080 2.681 1.00 0.00 S ATOM 0 H CYS A 20 -0.519 -4.010 1.820 1.00 0.00 H new ATOM 0 HA CYS A 20 0.586 -1.307 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.914 -2.131 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.781 -2.187 3.496 1.00 0.00 H new ATOM 279 N ARG A 21 1.171 -1.151 4.408 1.00 0.00 N ATOM 280 CA ARG A 21 1.820 -1.152 5.707 1.00 0.00 C ATOM 281 C ARG A 21 1.435 0.102 6.495 1.00 0.00 C ATOM 282 O ARG A 21 2.108 1.128 6.403 1.00 0.00 O ATOM 283 CB ARG A 21 3.342 -1.208 5.563 1.00 0.00 C ATOM 284 CG ARG A 21 3.781 -2.514 4.897 1.00 0.00 C ATOM 285 CD ARG A 21 5.261 -2.793 5.163 1.00 0.00 C ATOM 286 NE ARG A 21 5.449 -4.213 5.538 1.00 0.00 N ATOM 287 CZ ARG A 21 4.862 -4.796 6.591 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.045 -4.085 7.381 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.090 -6.090 6.855 1.00 0.00 N ATOM 0 H ARG A 21 1.059 -0.228 3.989 1.00 0.00 H new ATOM 0 HA ARG A 21 1.484 -2.039 6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.687 -0.360 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.807 -1.122 6.545 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.178 -3.340 5.274 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.605 -2.456 3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.849 -2.562 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.624 -2.146 5.962 1.00 0.00 H new ATOM 0 HE ARG A 21 6.064 -4.783 4.958 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.871 -3.100 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.598 -4.529 8.183 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.711 -6.631 6.254 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.643 -6.533 7.657 1.00 0.00 H new ATOM 303 N SER A 22 0.353 -0.020 7.250 1.00 0.00 N ATOM 304 CA SER A 22 -0.130 1.091 8.052 1.00 0.00 C ATOM 305 C SER A 22 -0.799 2.133 7.154 1.00 0.00 C ATOM 306 O SER A 22 -0.796 3.322 7.468 1.00 0.00 O ATOM 307 CB SER A 22 1.010 1.730 8.849 1.00 0.00 C ATOM 308 OG SER A 22 0.716 1.795 10.242 1.00 0.00 O ATOM 0 H SER A 22 -0.203 -0.872 7.323 1.00 0.00 H new ATOM 0 HA SER A 22 -0.864 0.708 8.761 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.924 1.156 8.698 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.198 2.735 8.471 1.00 0.00 H new ATOM 0 HG SER A 22 1.468 2.207 10.716 1.00 0.00 H new ATOM 314 N GLY A 23 -1.357 1.649 6.054 1.00 0.00 N ATOM 315 CA GLY A 23 -2.028 2.524 5.109 1.00 0.00 C ATOM 316 C GLY A 23 -1.061 3.009 4.027 1.00 0.00 C ATOM 317 O GLY A 23 -1.462 3.708 3.098 1.00 0.00 O ATOM 0 H GLY A 23 -1.358 0.662 5.796 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.861 1.995 4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.448 3.380 5.636 1.00 0.00 H new ATOM 321 N LYS A 24 0.197 2.620 4.186 1.00 0.00 N ATOM 322 CA LYS A 24 1.225 3.008 3.235 1.00 0.00 C ATOM 323 C LYS A 24 1.857 1.751 2.634 1.00 0.00 C ATOM 324 O LYS A 24 2.300 0.865 3.362 1.00 0.00 O ATOM 325 CB LYS A 24 2.235 3.950 3.893 1.00 0.00 C ATOM 326 CG LYS A 24 1.601 4.701 5.066 1.00 0.00 C ATOM 327 CD LYS A 24 2.561 5.754 5.625 1.00 0.00 C ATOM 328 CE LYS A 24 2.345 7.109 4.946 1.00 0.00 C ATOM 329 NZ LYS A 24 1.186 7.808 5.545 1.00 0.00 N ATOM 0 H LYS A 24 0.527 2.041 4.958 1.00 0.00 H new ATOM 0 HA LYS A 24 0.789 3.572 2.410 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.095 3.379 4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.605 4.664 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.679 5.181 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.332 3.995 5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.411 5.854 6.700 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.590 5.428 5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.241 7.722 5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.179 6.965 3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.052 8.725 5.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.331 7.229 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.359 7.962 6.559 1.00 0.00 H new ATOM 343 N CYS A 25 1.877 1.714 1.309 1.00 0.00 N ATOM 344 CA CYS A 25 2.448 0.580 0.601 1.00 0.00 C ATOM 345 C CYS A 25 3.770 0.209 1.276 1.00 0.00 C ATOM 346 O CYS A 25 4.486 1.048 1.818 1.00 0.00 O ATOM 347 CB CYS A 25 2.631 0.877 -0.888 1.00 0.00 C ATOM 348 SG CYS A 25 1.196 0.445 -1.938 1.00 0.00 S ATOM 0 H CYS A 25 1.507 2.450 0.708 1.00 0.00 H new ATOM 0 HA CYS A 25 1.764 -0.267 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.845 1.939 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.504 0.333 -1.248 1.00 0.00 H new ATOM 353 N GLY A 26 4.083 -1.089 1.229 1.00 0.00 N ATOM 354 CA GLY A 26 5.302 -1.600 1.822 1.00 0.00 C ATOM 355 C GLY A 26 5.303 -3.122 1.797 1.00 0.00 C ATOM 356 O GLY A 26 4.262 -3.749 1.970 1.00 0.00 O ATOM 357 OXT GLY A 26 6.331 -3.749 1.604 1.00 0.00 O ATOM 0 H GLY A 26 3.502 -1.799 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.167 -1.220 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.391 -1.246 2.849 1.00 0.00 H new TER 361 GLY A 26