USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 140 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -2.483 -4.489 -11.287 1.00 0.00 N ATOM 40 CA CYS A 3 -3.500 -3.394 -11.342 1.00 0.00 C ATOM 41 C CYS A 3 -4.329 -3.305 -10.061 1.00 0.00 C ATOM 42 O CYS A 3 -4.665 -2.228 -9.610 1.00 0.00 O ATOM 43 CB CYS A 3 -4.441 -3.642 -12.522 1.00 0.00 C ATOM 44 SG CYS A 3 -3.999 -2.927 -14.122 1.00 0.00 S ATOM 0 HA CYS A 3 -2.963 -2.453 -11.458 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.537 -4.720 -12.653 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.427 -3.265 -12.248 1.00 0.00 H new ATOM 49 N CYS A 4 -4.627 -4.461 -9.530 1.00 0.00 N ATOM 50 CA CYS A 4 -5.435 -4.542 -8.283 1.00 0.00 C ATOM 51 C CYS A 4 -4.734 -5.305 -7.165 1.00 0.00 C ATOM 52 O CYS A 4 -5.310 -5.473 -6.105 1.00 0.00 O ATOM 53 CB CYS A 4 -6.760 -5.210 -8.631 1.00 0.00 C ATOM 54 SG CYS A 4 -8.073 -4.100 -9.182 1.00 0.00 S ATOM 0 H CYS A 4 -4.341 -5.362 -9.913 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.587 -3.532 -7.903 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.580 -5.947 -9.413 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.113 -5.754 -7.755 1.00 0.00 H new ATOM 59 N THR A 5 -3.525 -5.750 -7.403 1.00 0.00 N ATOM 60 CA THR A 5 -2.823 -6.494 -6.322 1.00 0.00 C ATOM 61 C THR A 5 -2.463 -5.450 -5.239 1.00 0.00 C ATOM 62 O THR A 5 -1.879 -4.435 -5.566 1.00 0.00 O ATOM 63 CB THR A 5 -1.561 -7.178 -6.920 1.00 0.00 C ATOM 64 OG1 THR A 5 -1.246 -8.175 -5.960 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.298 -6.295 -6.964 1.00 0.00 C ATOM 0 H THR A 5 -3.008 -5.633 -8.275 1.00 0.00 H new ATOM 0 HA THR A 5 -3.436 -7.281 -5.882 1.00 0.00 H new ATOM 0 HB THR A 5 -1.788 -7.485 -7.941 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.452 -8.671 -6.252 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.527 -6.861 -7.397 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.492 -5.413 -7.574 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.035 -5.986 -5.952 1.00 0.00 H new ATOM 103 N ARG A 8 -3.474 -1.714 -4.478 1.00 0.00 N ATOM 104 CA ARG A 8 -4.158 -1.568 -5.803 1.00 0.00 C ATOM 105 C ARG A 8 -3.518 -0.472 -6.678 1.00 0.00 C ATOM 106 O ARG A 8 -3.529 0.691 -6.324 1.00 0.00 O ATOM 107 CB ARG A 8 -5.639 -1.240 -5.537 1.00 0.00 C ATOM 108 CG ARG A 8 -6.403 -2.504 -5.076 1.00 0.00 C ATOM 109 CD ARG A 8 -7.601 -2.740 -6.005 1.00 0.00 C ATOM 110 NE ARG A 8 -8.098 -4.132 -5.796 1.00 0.00 N ATOM 111 CZ ARG A 8 -8.972 -4.390 -4.861 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.224 -4.097 -5.078 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.575 -4.930 -3.740 1.00 0.00 N ATOM 0 HA ARG A 8 -4.056 -2.502 -6.356 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.714 -0.465 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.097 -0.842 -6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.740 -3.369 -5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.744 -2.382 -4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.392 -2.020 -5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.308 -2.595 -7.045 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.752 -4.887 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.503 -3.675 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.924 -4.290 -4.362 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.588 -5.147 -3.600 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.252 -5.135 -3.005 1.00 0.00 H new ATOM 127 N LYS A 9 -2.981 -0.894 -7.797 1.00 0.00 N ATOM 128 CA LYS A 9 -2.317 0.044 -8.763 1.00 0.00 C ATOM 129 C LYS A 9 -3.274 0.357 -9.926 1.00 0.00 C ATOM 130 O LYS A 9 -2.940 0.263 -11.093 1.00 0.00 O ATOM 131 CB LYS A 9 -1.008 -0.648 -9.252 1.00 0.00 C ATOM 132 CG LYS A 9 0.222 0.251 -8.976 1.00 0.00 C ATOM 133 CD LYS A 9 0.821 -0.054 -7.575 1.00 0.00 C ATOM 134 CE LYS A 9 0.156 0.820 -6.498 1.00 0.00 C ATOM 135 NZ LYS A 9 0.693 0.454 -5.159 1.00 0.00 N ATOM 0 H LYS A 9 -2.974 -1.871 -8.090 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.069 0.996 -8.294 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.886 -1.605 -8.746 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.079 -0.859 -10.319 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.978 0.087 -9.744 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.068 1.300 -9.033 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.679 -1.108 -7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.896 0.128 -7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.346 1.874 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.925 0.681 -6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.243 1.045 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.490 -0.548 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.721 0.608 -5.143 1.00 0.00 H new ATOM 149 N CYS A 10 -4.465 0.740 -9.546 1.00 0.00 N ATOM 150 CA CYS A 10 -5.529 1.084 -10.538 1.00 0.00 C ATOM 151 C CYS A 10 -5.341 2.457 -11.220 1.00 0.00 C ATOM 152 O CYS A 10 -6.291 3.049 -11.700 1.00 0.00 O ATOM 153 CB CYS A 10 -6.857 1.020 -9.792 1.00 0.00 C ATOM 154 SG CYS A 10 -7.313 -0.600 -9.134 1.00 0.00 S ATOM 0 H CYS A 10 -4.751 0.831 -8.571 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.486 0.371 -11.361 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.822 1.730 -8.966 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.647 1.353 -10.465 1.00 0.00 H new ATOM 159 N LYS A 11 -4.117 2.918 -11.248 1.00 0.00 N ATOM 160 CA LYS A 11 -3.793 4.236 -11.877 1.00 0.00 C ATOM 161 C LYS A 11 -3.699 4.136 -13.409 1.00 0.00 C ATOM 162 O LYS A 11 -3.844 5.127 -14.097 1.00 0.00 O ATOM 163 CB LYS A 11 -2.450 4.746 -11.296 1.00 0.00 C ATOM 164 CG LYS A 11 -1.381 3.614 -11.282 1.00 0.00 C ATOM 165 CD LYS A 11 0.044 4.212 -11.218 1.00 0.00 C ATOM 166 CE LYS A 11 0.286 4.883 -9.852 1.00 0.00 C ATOM 167 NZ LYS A 11 1.689 5.382 -9.779 1.00 0.00 N ATOM 0 H LYS A 11 -3.313 2.428 -10.855 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.598 4.935 -11.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.088 5.585 -11.890 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.606 5.116 -10.283 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.546 2.961 -10.425 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.483 2.999 -12.176 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.782 3.427 -11.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.175 4.942 -12.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.412 5.709 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.101 4.171 -9.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.849 5.834 -8.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.347 4.585 -9.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.851 6.075 -10.537 1.00 0.00 H new ATOM 181 N ASP A 12 -3.462 2.943 -13.894 1.00 0.00 N ATOM 182 CA ASP A 12 -3.347 2.718 -15.367 1.00 0.00 C ATOM 183 C ASP A 12 -4.713 2.702 -16.058 1.00 0.00 C ATOM 184 O ASP A 12 -5.694 2.236 -15.509 1.00 0.00 O ATOM 185 CB ASP A 12 -2.662 1.380 -15.630 1.00 0.00 C ATOM 186 CG ASP A 12 -1.382 1.237 -14.789 1.00 0.00 C ATOM 187 OD1 ASP A 12 -1.522 0.864 -13.633 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.335 1.509 -15.356 1.00 0.00 O ATOM 0 H ASP A 12 -3.342 2.105 -13.325 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.763 3.544 -15.773 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.347 0.565 -15.396 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.416 1.296 -16.689 1.00 0.00 H new ATOM 193 N ARG A 13 -4.735 3.211 -17.264 1.00 0.00 N ATOM 194 CA ARG A 13 -6.010 3.249 -18.049 1.00 0.00 C ATOM 195 C ARG A 13 -6.449 1.811 -18.405 1.00 0.00 C ATOM 196 O ARG A 13 -7.533 1.597 -18.913 1.00 0.00 O ATOM 197 CB ARG A 13 -5.772 4.074 -19.331 1.00 0.00 C ATOM 198 CG ARG A 13 -7.123 4.612 -19.870 1.00 0.00 C ATOM 199 CD ARG A 13 -7.019 4.860 -21.382 1.00 0.00 C ATOM 200 NE ARG A 13 -6.937 3.535 -22.067 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.783 3.231 -23.012 1.00 0.00 C ATOM 202 NH1 ARG A 13 -7.625 3.759 -24.195 1.00 0.00 N ATOM 203 NH2 ARG A 13 -8.761 2.410 -22.745 1.00 0.00 N ATOM 0 H ARG A 13 -3.923 3.603 -17.741 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.802 3.711 -17.460 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.098 4.904 -19.120 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.289 3.456 -20.088 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.918 3.896 -19.664 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.387 5.537 -19.358 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.886 5.418 -21.736 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.138 5.461 -21.609 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.217 2.866 -21.795 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.849 4.398 -24.369 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.277 3.532 -24.946 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.855 2.016 -21.809 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.431 2.162 -23.472 1.00 0.00 H new ATOM 217 N ARG A 14 -5.575 0.874 -18.122 1.00 0.00 N ATOM 218 CA ARG A 14 -5.831 -0.567 -18.391 1.00 0.00 C ATOM 219 C ARG A 14 -6.513 -1.200 -17.169 1.00 0.00 C ATOM 220 O ARG A 14 -7.211 -2.187 -17.294 1.00 0.00 O ATOM 221 CB ARG A 14 -4.485 -1.268 -18.681 1.00 0.00 C ATOM 222 CG ARG A 14 -4.066 -1.024 -20.155 1.00 0.00 C ATOM 223 CD ARG A 14 -3.206 0.253 -20.274 1.00 0.00 C ATOM 224 NE ARG A 14 -1.794 -0.104 -19.941 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.175 0.491 -18.959 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.881 1.756 -19.067 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.872 -0.201 -17.896 1.00 0.00 N ATOM 0 H ARG A 14 -4.665 1.062 -17.701 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.487 -0.679 -19.254 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.716 -0.889 -18.008 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.575 -2.338 -18.492 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.505 -1.882 -20.526 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.954 -0.930 -20.780 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.267 0.660 -21.283 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.573 1.024 -19.596 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.310 -0.818 -20.486 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.135 2.268 -19.912 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.397 2.234 -18.307 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.119 -1.189 -17.843 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.388 0.246 -17.117 1.00 0.00 H new ATOM 241 N CYS A 15 -6.281 -0.607 -16.024 1.00 0.00 N ATOM 242 CA CYS A 15 -6.875 -1.101 -14.746 1.00 0.00 C ATOM 243 C CYS A 15 -8.268 -0.494 -14.550 1.00 0.00 C ATOM 244 O CYS A 15 -9.182 -1.163 -14.112 1.00 0.00 O ATOM 245 CB CYS A 15 -5.973 -0.690 -13.600 1.00 0.00 C ATOM 246 SG CYS A 15 -4.190 -0.952 -13.752 1.00 0.00 S ATOM 0 H CYS A 15 -5.690 0.218 -15.921 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.966 -2.187 -14.777 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.135 0.372 -13.418 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.309 -1.221 -12.710 1.00 0.00 H new ATOM 251 N LYS A 16 -8.372 0.771 -14.881 1.00 0.00 N ATOM 252 CA LYS A 16 -9.664 1.523 -14.758 1.00 0.00 C ATOM 253 C LYS A 16 -10.918 0.709 -15.190 1.00 0.00 C ATOM 254 O LYS A 16 -11.882 0.686 -14.449 1.00 0.00 O ATOM 255 CB LYS A 16 -9.561 2.815 -15.617 1.00 0.00 C ATOM 256 CG LYS A 16 -10.064 4.034 -14.810 1.00 0.00 C ATOM 257 CD LYS A 16 -10.218 5.253 -15.752 1.00 0.00 C ATOM 258 CE LYS A 16 -11.545 5.160 -16.529 1.00 0.00 C ATOM 259 NZ LYS A 16 -11.627 6.280 -17.507 1.00 0.00 N ATOM 0 H LYS A 16 -7.597 1.328 -15.240 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.805 1.747 -13.701 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.528 2.975 -15.925 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.151 2.704 -16.527 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.020 3.802 -14.340 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.363 4.267 -14.009 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.191 6.176 -15.172 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.381 5.291 -16.450 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.608 4.204 -17.049 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.387 5.204 -15.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.523 6.218 -18.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.585 7.187 -17.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.831 6.218 -18.173 1.00 0.00 H new ATOM 288 N MET A 18 -11.208 -2.550 -15.641 1.00 0.00 N ATOM 289 CA MET A 18 -11.300 -3.834 -14.871 1.00 0.00 C ATOM 290 C MET A 18 -12.214 -3.690 -13.652 1.00 0.00 C ATOM 291 O MET A 18 -12.098 -2.772 -12.864 1.00 0.00 O ATOM 292 CB MET A 18 -9.900 -4.274 -14.385 1.00 0.00 C ATOM 293 CG MET A 18 -9.060 -4.788 -15.560 1.00 0.00 C ATOM 294 SD MET A 18 -8.091 -6.294 -15.285 1.00 0.00 S ATOM 295 CE MET A 18 -6.721 -5.578 -14.343 1.00 0.00 C ATOM 0 HA MET A 18 -11.716 -4.583 -15.544 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.394 -3.435 -13.908 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.999 -5.056 -13.632 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.729 -4.965 -16.402 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.375 -3.995 -15.859 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.011 -6.362 -14.080 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.219 -4.823 -14.948 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.106 -5.117 -13.433 1.00 0.00 H new ATOM 305 N LYS A 19 -13.105 -4.639 -13.553 1.00 0.00 N ATOM 306 CA LYS A 19 -14.097 -4.682 -12.431 1.00 0.00 C ATOM 307 C LYS A 19 -13.420 -4.624 -11.049 1.00 0.00 C ATOM 308 O LYS A 19 -13.938 -4.023 -10.129 1.00 0.00 O ATOM 309 CB LYS A 19 -14.927 -5.980 -12.579 1.00 0.00 C ATOM 310 CG LYS A 19 -14.038 -7.230 -12.347 1.00 0.00 C ATOM 311 CD LYS A 19 -14.740 -8.490 -12.897 1.00 0.00 C ATOM 312 CE LYS A 19 -14.338 -8.714 -14.365 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.032 -9.922 -14.892 1.00 0.00 N ATOM 0 H LYS A 19 -13.191 -5.407 -14.218 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.740 -3.804 -12.491 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.749 -5.975 -11.864 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.370 -6.023 -13.574 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.075 -7.097 -12.839 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.838 -7.351 -11.282 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.467 -9.359 -12.299 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.821 -8.377 -12.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.601 -7.841 -14.962 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.258 -8.839 -14.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.760 -10.073 -15.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.760 -10.752 -14.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.061 -9.785 -14.832 1.00 0.00 H new ATOM 327 N CYS A 20 -12.276 -5.257 -10.965 1.00 0.00 N ATOM 328 CA CYS A 20 -11.481 -5.305 -9.700 1.00 0.00 C ATOM 329 C CYS A 20 -11.218 -3.898 -9.139 1.00 0.00 C ATOM 330 O CYS A 20 -11.206 -3.701 -7.939 1.00 0.00 O ATOM 331 CB CYS A 20 -10.159 -6.021 -9.999 1.00 0.00 C ATOM 332 SG CYS A 20 -8.854 -5.046 -10.783 1.00 0.00 S ATOM 0 H CYS A 20 -11.849 -5.757 -11.745 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.045 -5.845 -8.939 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.769 -6.417 -9.061 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.375 -6.876 -10.640 1.00 0.00 H new ATOM 337 N CYS A 21 -11.016 -2.968 -10.039 1.00 0.00 N ATOM 338 CA CYS A 21 -10.747 -1.553 -9.649 1.00 0.00 C ATOM 339 C CYS A 21 -12.065 -0.780 -9.561 1.00 0.00 C ATOM 340 O CYS A 21 -12.285 -0.036 -8.623 1.00 0.00 O ATOM 341 CB CYS A 21 -9.832 -0.926 -10.701 1.00 0.00 C ATOM 342 SG CYS A 21 -8.124 -1.515 -10.740 1.00 0.00 S ATOM 0 H CYS A 21 -11.027 -3.135 -11.045 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.263 -1.517 -8.673 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.274 -1.097 -11.683 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.817 0.152 -10.541 1.00 0.00 H new ATOM 347 N ALA A 22 -12.897 -0.984 -10.551 1.00 0.00 N ATOM 348 CA ALA A 22 -14.226 -0.297 -10.603 1.00 0.00 C ATOM 349 C ALA A 22 -15.039 -0.546 -9.316 1.00 0.00 C ATOM 350 O ALA A 22 -15.496 0.441 -8.764 1.00 0.00 O ATOM 351 CB ALA A 22 -14.998 -0.826 -11.822 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.158 -1.704 -8.951 1.00 0.00 O ATOM 0 H ALA A 22 -12.710 -1.606 -11.337 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.068 0.778 -10.688 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.970 -0.337 -11.877 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.433 -0.615 -12.730 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.139 -1.903 -11.725 1.00 0.00 H new