USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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+ 159:sc= -0.155 (180deg=-0.686) USER MOD Single : A 18 MET CE :methyl 177:sc= -0.135 (180deg=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0348 (180deg=-0.296) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -1.757 -4.646 -11.341 1.00 0.00 N ATOM 40 CA CYS A 3 -2.427 -3.402 -10.859 1.00 0.00 C ATOM 41 C CYS A 3 -3.334 -3.696 -9.671 1.00 0.00 C ATOM 42 O CYS A 3 -3.290 -2.997 -8.681 1.00 0.00 O ATOM 43 CB CYS A 3 -3.271 -2.798 -11.981 1.00 0.00 C ATOM 44 SG CYS A 3 -2.484 -1.599 -13.082 1.00 0.00 S ATOM 0 HA CYS A 3 -1.651 -2.701 -10.551 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.648 -3.617 -12.594 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.136 -2.316 -11.526 1.00 0.00 H new ATOM 49 N CYS A 4 -4.121 -4.732 -9.801 1.00 0.00 N ATOM 50 CA CYS A 4 -5.058 -5.111 -8.706 1.00 0.00 C ATOM 51 C CYS A 4 -4.360 -5.869 -7.573 1.00 0.00 C ATOM 52 O CYS A 4 -4.984 -6.176 -6.573 1.00 0.00 O ATOM 53 CB CYS A 4 -6.166 -5.975 -9.304 1.00 0.00 C ATOM 54 SG CYS A 4 -7.290 -5.194 -10.489 1.00 0.00 S ATOM 0 H CYS A 4 -4.154 -5.334 -10.624 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.464 -4.199 -8.269 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.698 -6.828 -9.796 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.765 -6.370 -8.483 1.00 0.00 H new ATOM 59 N THR A 5 -3.093 -6.150 -7.750 1.00 0.00 N ATOM 60 CA THR A 5 -2.345 -6.884 -6.685 1.00 0.00 C ATOM 61 C THR A 5 -2.263 -5.924 -5.471 1.00 0.00 C ATOM 62 O THR A 5 -1.802 -4.810 -5.627 1.00 0.00 O ATOM 63 CB THR A 5 -0.928 -7.253 -7.225 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.300 -7.954 -6.158 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.025 -6.023 -7.472 1.00 0.00 C ATOM 0 H THR A 5 -2.549 -5.906 -8.578 1.00 0.00 H new ATOM 0 HA THR A 5 -2.834 -7.813 -6.392 1.00 0.00 H new ATOM 0 HB THR A 5 -1.046 -7.794 -8.164 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.603 -8.221 -6.429 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.944 -6.352 -7.846 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.494 -5.369 -8.207 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.113 -5.479 -6.537 1.00 0.00 H new ATOM 103 N ARG A 8 -4.180 -2.076 -4.571 1.00 0.00 N ATOM 104 CA ARG A 8 -4.553 -1.808 -5.996 1.00 0.00 C ATOM 105 C ARG A 8 -3.841 -0.564 -6.561 1.00 0.00 C ATOM 106 O ARG A 8 -3.387 0.282 -5.816 1.00 0.00 O ATOM 107 CB ARG A 8 -6.074 -1.605 -6.081 1.00 0.00 C ATOM 108 CG ARG A 8 -6.815 -2.910 -5.719 1.00 0.00 C ATOM 109 CD ARG A 8 -8.314 -2.719 -5.990 1.00 0.00 C ATOM 110 NE ARG A 8 -9.044 -3.917 -5.475 1.00 0.00 N ATOM 111 CZ ARG A 8 -10.253 -3.789 -4.995 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.452 -2.993 -3.982 1.00 0.00 N ATOM 113 NH2 ARG A 8 -11.225 -4.463 -5.546 1.00 0.00 N ATOM 0 HA ARG A 8 -4.239 -2.665 -6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.379 -0.807 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.349 -1.291 -7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.428 -3.740 -6.309 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.650 -3.160 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.676 -1.815 -5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.493 -2.596 -7.058 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.599 -4.834 -5.498 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.670 -2.480 -3.575 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.390 -2.883 -3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.035 -5.077 -6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.175 -4.376 -5.185 1.00 0.00 H new ATOM 127 N LYS A 9 -3.777 -0.503 -7.869 1.00 0.00 N ATOM 128 CA LYS A 9 -3.119 0.638 -8.577 1.00 0.00 C ATOM 129 C LYS A 9 -4.207 1.467 -9.272 1.00 0.00 C ATOM 130 O LYS A 9 -4.394 2.627 -8.963 1.00 0.00 O ATOM 131 CB LYS A 9 -2.117 0.055 -9.605 1.00 0.00 C ATOM 132 CG LYS A 9 -1.415 1.186 -10.402 1.00 0.00 C ATOM 133 CD LYS A 9 -0.075 1.559 -9.734 1.00 0.00 C ATOM 134 CE LYS A 9 0.458 2.849 -10.375 1.00 0.00 C ATOM 135 NZ LYS A 9 1.870 3.087 -9.961 1.00 0.00 N ATOM 0 H LYS A 9 -4.163 -1.214 -8.490 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.578 1.283 -7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.370 -0.548 -9.088 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.641 -0.608 -10.293 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.240 0.863 -11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.062 2.062 -10.450 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.215 1.700 -8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.646 0.751 -9.858 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.398 2.775 -11.461 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.163 3.694 -10.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.218 3.962 -10.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.918 3.177 -8.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.461 2.287 -10.266 1.00 0.00 H new ATOM 149 N CYS A 10 -4.886 0.824 -10.192 1.00 0.00 N ATOM 150 CA CYS A 10 -5.986 1.463 -10.983 1.00 0.00 C ATOM 151 C CYS A 10 -5.557 2.786 -11.645 1.00 0.00 C ATOM 152 O CYS A 10 -6.385 3.616 -11.973 1.00 0.00 O ATOM 153 CB CYS A 10 -7.180 1.705 -10.043 1.00 0.00 C ATOM 154 SG CYS A 10 -7.736 0.328 -9.010 1.00 0.00 S ATOM 0 H CYS A 10 -4.716 -0.152 -10.435 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.257 0.788 -11.795 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.924 2.535 -9.385 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.024 2.029 -10.651 1.00 0.00 H new ATOM 159 N LYS A 11 -4.269 2.944 -11.821 1.00 0.00 N ATOM 160 CA LYS A 11 -3.723 4.186 -12.453 1.00 0.00 C ATOM 161 C LYS A 11 -3.766 4.034 -13.979 1.00 0.00 C ATOM 162 O LYS A 11 -4.078 4.972 -14.687 1.00 0.00 O ATOM 163 CB LYS A 11 -2.275 4.386 -11.971 1.00 0.00 C ATOM 164 CG LYS A 11 -1.780 5.804 -12.338 1.00 0.00 C ATOM 165 CD LYS A 11 -0.350 5.990 -11.796 1.00 0.00 C ATOM 166 CE LYS A 11 0.098 7.447 -11.995 1.00 0.00 C ATOM 167 NZ LYS A 11 1.483 7.622 -11.471 1.00 0.00 N ATOM 0 H LYS A 11 -3.564 2.258 -11.551 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.319 5.054 -12.171 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.220 4.242 -10.892 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.626 3.638 -12.426 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.794 5.940 -13.419 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.445 6.557 -11.914 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.316 5.731 -10.738 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.334 5.316 -12.311 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.063 7.707 -13.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.585 8.122 -11.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.784 8.608 -11.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.502 7.391 -10.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.130 6.989 -11.983 1.00 0.00 H new ATOM 181 N ASP A 12 -3.445 2.845 -14.422 1.00 0.00 N ATOM 182 CA ASP A 12 -3.441 2.540 -15.884 1.00 0.00 C ATOM 183 C ASP A 12 -4.855 2.644 -16.455 1.00 0.00 C ATOM 184 O ASP A 12 -5.817 2.293 -15.798 1.00 0.00 O ATOM 185 CB ASP A 12 -2.904 1.111 -16.109 1.00 0.00 C ATOM 186 CG ASP A 12 -1.902 1.111 -17.271 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.743 1.376 -16.994 1.00 0.00 O ATOM 188 OD2 ASP A 12 -2.353 0.846 -18.372 1.00 0.00 O ATOM 0 H ASP A 12 -3.182 2.062 -13.824 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.801 3.262 -16.391 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.423 0.746 -15.202 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.729 0.433 -16.327 1.00 0.00 H new ATOM 193 N ARG A 13 -4.932 3.126 -17.671 1.00 0.00 N ATOM 194 CA ARG A 13 -6.261 3.271 -18.336 1.00 0.00 C ATOM 195 C ARG A 13 -6.828 1.871 -18.613 1.00 0.00 C ATOM 196 O ARG A 13 -8.019 1.708 -18.784 1.00 0.00 O ATOM 197 CB ARG A 13 -6.079 4.045 -19.651 1.00 0.00 C ATOM 198 CG ARG A 13 -7.423 4.703 -20.044 1.00 0.00 C ATOM 199 CD ARG A 13 -7.221 5.609 -21.269 1.00 0.00 C ATOM 200 NE ARG A 13 -6.899 4.749 -22.445 1.00 0.00 N ATOM 201 CZ ARG A 13 -5.839 4.996 -23.166 1.00 0.00 C ATOM 202 NH1 ARG A 13 -4.681 4.550 -22.765 1.00 0.00 N ATOM 203 NH2 ARG A 13 -5.976 5.681 -24.269 1.00 0.00 N ATOM 0 H ARG A 13 -4.133 3.424 -18.230 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.953 3.818 -17.696 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.308 4.806 -19.535 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.746 3.371 -20.440 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.163 3.934 -20.267 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.811 5.286 -19.209 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.121 6.192 -21.461 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.414 6.319 -21.086 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.508 3.967 -22.686 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.612 4.016 -21.899 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.844 4.735 -23.318 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.898 6.012 -24.553 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.161 5.885 -24.847 1.00 0.00 H new ATOM 217 N ARG A 14 -5.939 0.908 -18.651 1.00 0.00 N ATOM 218 CA ARG A 14 -6.314 -0.509 -18.899 1.00 0.00 C ATOM 219 C ARG A 14 -6.635 -1.182 -17.550 1.00 0.00 C ATOM 220 O ARG A 14 -7.295 -2.202 -17.500 1.00 0.00 O ATOM 221 CB ARG A 14 -5.130 -1.206 -19.601 1.00 0.00 C ATOM 222 CG ARG A 14 -4.934 -0.564 -20.995 1.00 0.00 C ATOM 223 CD ARG A 14 -3.629 -1.066 -21.635 1.00 0.00 C ATOM 224 NE ARG A 14 -2.532 -0.148 -21.210 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.635 0.253 -22.070 1.00 0.00 C ATOM 226 NH1 ARG A 14 -1.919 1.256 -22.856 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.483 -0.358 -22.117 1.00 0.00 N ATOM 0 H ARG A 14 -4.939 1.057 -18.515 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.195 -0.579 -19.537 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.223 -1.102 -19.006 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.325 -2.274 -19.700 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.780 -0.809 -21.638 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.907 0.522 -20.902 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.417 -2.087 -21.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.717 -1.080 -22.721 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.483 0.168 -20.242 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.829 1.712 -22.792 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.231 1.583 -23.534 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.293 -1.138 -21.487 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.228 -0.056 -22.784 1.00 0.00 H new ATOM 241 N CYS A 15 -6.147 -0.570 -16.497 1.00 0.00 N ATOM 242 CA CYS A 15 -6.355 -1.071 -15.102 1.00 0.00 C ATOM 243 C CYS A 15 -7.561 -0.393 -14.431 1.00 0.00 C ATOM 244 O CYS A 15 -7.976 -0.798 -13.363 1.00 0.00 O ATOM 245 CB CYS A 15 -5.080 -0.785 -14.319 1.00 0.00 C ATOM 246 SG CYS A 15 -3.612 -1.751 -14.750 1.00 0.00 S ATOM 0 H CYS A 15 -5.594 0.286 -16.551 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.568 -2.140 -15.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.838 0.271 -14.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.290 -0.943 -13.261 1.00 0.00 H new ATOM 251 N LYS A 16 -8.085 0.622 -15.069 1.00 0.00 N ATOM 252 CA LYS A 16 -9.265 1.356 -14.511 1.00 0.00 C ATOM 253 C LYS A 16 -10.591 0.579 -14.734 1.00 0.00 C ATOM 254 O LYS A 16 -11.366 0.463 -13.803 1.00 0.00 O ATOM 255 CB LYS A 16 -9.349 2.756 -15.187 1.00 0.00 C ATOM 256 CG LYS A 16 -8.777 3.834 -14.246 1.00 0.00 C ATOM 257 CD LYS A 16 -9.799 4.163 -13.127 1.00 0.00 C ATOM 258 CE LYS A 16 -9.329 5.383 -12.310 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.153 6.572 -13.194 1.00 0.00 N ATOM 0 H LYS A 16 -7.744 0.978 -15.962 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.129 1.459 -13.434 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.794 2.749 -16.125 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.385 2.989 -15.432 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.844 3.484 -13.805 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.544 4.736 -14.813 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.776 4.366 -13.566 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.918 3.302 -12.470 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.057 5.608 -11.530 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.388 5.152 -11.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.189 7.439 -12.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.233 6.513 -13.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.914 6.593 -13.903 1.00 0.00 H new ATOM 288 N MET A 18 -11.018 -2.422 -15.084 1.00 0.00 N ATOM 289 CA MET A 18 -10.899 -3.715 -14.338 1.00 0.00 C ATOM 290 C MET A 18 -11.925 -3.787 -13.198 1.00 0.00 C ATOM 291 O MET A 18 -12.233 -2.786 -12.582 1.00 0.00 O ATOM 292 CB MET A 18 -9.464 -3.825 -13.772 1.00 0.00 C ATOM 293 CG MET A 18 -8.544 -4.605 -14.734 1.00 0.00 C ATOM 294 SD MET A 18 -7.417 -5.806 -13.984 1.00 0.00 S ATOM 295 CE MET A 18 -6.033 -4.697 -13.621 1.00 0.00 C ATOM 0 HA MET A 18 -11.099 -4.544 -15.017 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.058 -2.827 -13.605 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.489 -4.325 -12.804 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.171 -5.130 -15.454 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.949 -3.884 -15.295 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.250 -5.250 -13.101 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.635 -4.294 -14.553 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.379 -3.878 -12.990 1.00 0.00 H new ATOM 305 N LYS A 19 -12.418 -4.978 -12.959 1.00 0.00 N ATOM 306 CA LYS A 19 -13.430 -5.199 -11.879 1.00 0.00 C ATOM 307 C LYS A 19 -12.955 -4.695 -10.513 1.00 0.00 C ATOM 308 O LYS A 19 -13.712 -4.056 -9.810 1.00 0.00 O ATOM 309 CB LYS A 19 -13.743 -6.708 -11.803 1.00 0.00 C ATOM 310 CG LYS A 19 -14.782 -7.050 -12.894 1.00 0.00 C ATOM 311 CD LYS A 19 -15.169 -8.541 -12.793 1.00 0.00 C ATOM 312 CE LYS A 19 -16.241 -8.868 -13.850 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.684 -8.687 -15.221 1.00 0.00 N ATOM 0 H LYS A 19 -12.158 -5.819 -13.475 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.324 -4.627 -12.129 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.834 -7.291 -11.950 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.131 -6.965 -10.817 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.667 -6.425 -12.775 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.371 -6.837 -13.881 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.290 -9.167 -12.946 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.548 -8.762 -11.795 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.587 -9.894 -13.723 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.107 -8.220 -13.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.302 -9.158 -15.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.628 -7.672 -15.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.732 -9.104 -15.267 1.00 0.00 H new ATOM 327 N CYS A 20 -11.726 -4.986 -10.173 1.00 0.00 N ATOM 328 CA CYS A 20 -11.181 -4.531 -8.859 1.00 0.00 C ATOM 329 C CYS A 20 -11.187 -2.992 -8.772 1.00 0.00 C ATOM 330 O CYS A 20 -11.201 -2.430 -7.695 1.00 0.00 O ATOM 331 CB CYS A 20 -9.745 -5.048 -8.695 1.00 0.00 C ATOM 332 SG CYS A 20 -8.396 -4.000 -9.295 1.00 0.00 S ATOM 0 H CYS A 20 -11.075 -5.520 -10.749 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.811 -4.928 -8.063 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.576 -5.237 -7.635 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.675 -6.009 -9.205 1.00 0.00 H new ATOM 337 N CYS A 21 -11.177 -2.376 -9.930 1.00 0.00 N ATOM 338 CA CYS A 21 -11.181 -0.884 -10.051 1.00 0.00 C ATOM 339 C CYS A 21 -12.480 -0.395 -10.719 1.00 0.00 C ATOM 340 O CYS A 21 -12.526 0.689 -11.269 1.00 0.00 O ATOM 341 CB CYS A 21 -9.969 -0.468 -10.887 1.00 0.00 C ATOM 342 SG CYS A 21 -8.339 -1.046 -10.362 1.00 0.00 S ATOM 0 H CYS A 21 -11.166 -2.864 -10.826 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.128 -0.435 -9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.133 -0.813 -11.908 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.943 0.621 -10.919 1.00 0.00 H new ATOM 347 N ALA A 22 -13.506 -1.209 -10.654 1.00 0.00 N ATOM 348 CA ALA A 22 -14.820 -0.841 -11.268 1.00 0.00 C ATOM 349 C ALA A 22 -15.402 0.437 -10.635 1.00 0.00 C ATOM 350 O ALA A 22 -15.361 0.516 -9.417 1.00 0.00 O ATOM 351 CB ALA A 22 -15.799 -2.005 -11.076 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.853 1.265 -11.409 1.00 0.00 O ATOM 0 H ALA A 22 -13.488 -2.121 -10.197 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.665 -0.644 -12.329 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.761 -1.748 -11.520 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.403 -2.897 -11.560 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.931 -2.198 -10.011 1.00 0.00 H new