USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 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+ -166:sc= 0 (180deg=-0.099) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= -0.085 (180deg=-1.06) 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 -1.999 -5.374 -11.553 1.00 0.00 N ATOM 40 CA CYS A 3 -2.763 -4.108 -11.346 1.00 0.00 C ATOM 41 C CYS A 3 -3.541 -4.155 -10.029 1.00 0.00 C ATOM 42 O CYS A 3 -3.374 -3.309 -9.175 1.00 0.00 O ATOM 43 CB CYS A 3 -3.743 -3.928 -12.516 1.00 0.00 C ATOM 44 SG CYS A 3 -3.247 -3.031 -14.010 1.00 0.00 S ATOM 0 HA CYS A 3 -2.066 -3.271 -11.303 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.055 -4.924 -12.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.626 -3.427 -12.120 1.00 0.00 H new ATOM 49 N CYS A 4 -4.362 -5.167 -9.914 1.00 0.00 N ATOM 50 CA CYS A 4 -5.195 -5.342 -8.691 1.00 0.00 C ATOM 51 C CYS A 4 -4.453 -5.950 -7.494 1.00 0.00 C ATOM 52 O CYS A 4 -5.032 -6.058 -6.429 1.00 0.00 O ATOM 53 CB CYS A 4 -6.390 -6.216 -9.080 1.00 0.00 C ATOM 54 SG CYS A 4 -7.513 -5.561 -10.341 1.00 0.00 S ATOM 0 H CYS A 4 -4.491 -5.887 -10.625 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.500 -4.353 -8.348 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.008 -7.175 -9.432 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.971 -6.415 -8.180 1.00 0.00 H new ATOM 59 N THR A 5 -3.210 -6.325 -7.681 1.00 0.00 N ATOM 60 CA THR A 5 -2.426 -6.923 -6.552 1.00 0.00 C ATOM 61 C THR A 5 -2.287 -5.833 -5.460 1.00 0.00 C ATOM 62 O THR A 5 -1.618 -4.850 -5.709 1.00 0.00 O ATOM 63 CB THR A 5 -1.029 -7.345 -7.063 1.00 0.00 C ATOM 64 OG1 THR A 5 -1.262 -8.533 -7.806 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.117 -7.809 -5.908 1.00 0.00 C ATOM 0 H THR A 5 -2.705 -6.244 -8.563 1.00 0.00 H new ATOM 0 HA THR A 5 -2.925 -7.804 -6.150 1.00 0.00 H new ATOM 0 HB THR A 5 -0.570 -6.513 -7.598 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.414 -8.864 -8.168 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.856 -8.098 -6.306 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.010 -6.995 -5.195 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.572 -8.663 -5.406 1.00 0.00 H new ATOM 103 N ARG A 8 -4.011 -1.808 -5.001 1.00 0.00 N ATOM 104 CA ARG A 8 -4.416 -1.746 -6.440 1.00 0.00 C ATOM 105 C ARG A 8 -3.679 -0.620 -7.185 1.00 0.00 C ATOM 106 O ARG A 8 -3.150 0.287 -6.571 1.00 0.00 O ATOM 107 CB ARG A 8 -5.926 -1.509 -6.517 1.00 0.00 C ATOM 108 CG ARG A 8 -6.679 -2.703 -5.900 1.00 0.00 C ATOM 109 CD ARG A 8 -8.188 -2.459 -6.040 1.00 0.00 C ATOM 110 NE ARG A 8 -8.896 -3.371 -5.094 1.00 0.00 N ATOM 111 CZ ARG A 8 -10.175 -3.212 -4.879 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.576 -2.179 -4.190 1.00 0.00 N ATOM 113 NH2 ARG A 8 -11.011 -4.092 -5.355 1.00 0.00 N ATOM 0 HA ARG A 8 -4.152 -2.690 -6.917 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.186 -0.592 -5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.229 -1.375 -7.555 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.398 -3.628 -6.403 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.411 -2.817 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.428 -1.419 -5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.511 -2.648 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.384 -4.114 -4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.895 -1.511 -3.829 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.571 -2.039 -4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.664 -4.890 -5.886 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.013 -3.982 -5.196 1.00 0.00 H new ATOM 127 N LYS A 9 -3.676 -0.722 -8.491 1.00 0.00 N ATOM 128 CA LYS A 9 -2.999 0.294 -9.350 1.00 0.00 C ATOM 129 C LYS A 9 -3.990 0.831 -10.396 1.00 0.00 C ATOM 130 O LYS A 9 -3.695 0.920 -11.574 1.00 0.00 O ATOM 131 CB LYS A 9 -1.780 -0.387 -10.019 1.00 0.00 C ATOM 132 CG LYS A 9 -0.817 0.688 -10.582 1.00 0.00 C ATOM 133 CD LYS A 9 0.205 1.104 -9.505 1.00 0.00 C ATOM 134 CE LYS A 9 1.029 2.296 -10.025 1.00 0.00 C ATOM 135 NZ LYS A 9 2.205 2.528 -9.139 1.00 0.00 N ATOM 0 H LYS A 9 -4.123 -1.481 -9.006 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.657 1.143 -8.759 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.258 -1.011 -9.294 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.115 -1.044 -10.822 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.296 0.298 -11.457 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.384 1.559 -10.911 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.310 1.376 -8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.862 0.268 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.364 2.100 -11.044 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.407 3.191 -10.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.756 3.334 -9.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.877 2.734 -8.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.804 1.678 -9.127 1.00 0.00 H new ATOM 149 N CYS A 10 -5.156 1.190 -9.918 1.00 0.00 N ATOM 150 CA CYS A 10 -6.223 1.733 -10.818 1.00 0.00 C ATOM 151 C CYS A 10 -5.851 3.107 -11.422 1.00 0.00 C ATOM 152 O CYS A 10 -6.673 3.752 -12.045 1.00 0.00 O ATOM 153 CB CYS A 10 -7.520 1.844 -10.007 1.00 0.00 C ATOM 154 SG CYS A 10 -8.048 0.381 -9.082 1.00 0.00 S ATOM 0 H CYS A 10 -5.417 1.130 -8.934 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.345 1.051 -11.660 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.407 2.667 -9.301 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.323 2.119 -10.691 1.00 0.00 H new ATOM 159 N LYS A 11 -4.619 3.505 -11.218 1.00 0.00 N ATOM 160 CA LYS A 11 -4.106 4.807 -11.741 1.00 0.00 C ATOM 161 C LYS A 11 -3.775 4.618 -13.230 1.00 0.00 C ATOM 162 O LYS A 11 -3.782 5.563 -13.995 1.00 0.00 O ATOM 163 CB LYS A 11 -2.838 5.190 -10.946 1.00 0.00 C ATOM 164 CG LYS A 11 -2.826 6.706 -10.648 1.00 0.00 C ATOM 165 CD LYS A 11 -1.439 7.127 -10.093 1.00 0.00 C ATOM 166 CE LYS A 11 -1.305 6.737 -8.605 1.00 0.00 C ATOM 167 NZ LYS A 11 -2.121 7.651 -7.756 1.00 0.00 N ATOM 0 H LYS A 11 -3.930 2.965 -10.696 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.844 5.602 -11.630 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.804 4.629 -10.012 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.949 4.918 -11.514 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.048 7.265 -11.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.605 6.949 -9.925 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.649 6.648 -10.672 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.308 8.203 -10.205 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.632 5.707 -8.461 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.259 6.785 -8.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.845 7.538 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.960 8.635 -8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.129 7.418 -7.864 1.00 0.00 H new ATOM 181 N ASP A 12 -3.494 3.386 -13.580 1.00 0.00 N ATOM 182 CA ASP A 12 -3.154 3.024 -14.983 1.00 0.00 C ATOM 183 C ASP A 12 -4.460 2.746 -15.727 1.00 0.00 C ATOM 184 O ASP A 12 -5.255 1.944 -15.277 1.00 0.00 O ATOM 185 CB ASP A 12 -2.274 1.770 -14.962 1.00 0.00 C ATOM 186 CG ASP A 12 -0.869 2.132 -14.447 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.780 2.422 -13.264 1.00 0.00 O ATOM 188 OD2 ASP A 12 0.037 2.101 -15.265 1.00 0.00 O ATOM 0 H ASP A 12 -3.487 2.599 -12.931 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.614 3.828 -15.482 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.722 1.010 -14.322 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.207 1.344 -15.963 1.00 0.00 H new ATOM 193 N ARG A 13 -4.642 3.410 -16.843 1.00 0.00 N ATOM 194 CA ARG A 13 -5.886 3.216 -17.656 1.00 0.00 C ATOM 195 C ARG A 13 -6.096 1.734 -18.011 1.00 0.00 C ATOM 196 O ARG A 13 -7.206 1.305 -18.255 1.00 0.00 O ATOM 197 CB ARG A 13 -5.773 4.051 -18.946 1.00 0.00 C ATOM 198 CG ARG A 13 -5.650 5.552 -18.585 1.00 0.00 C ATOM 199 CD ARG A 13 -6.040 6.413 -19.797 1.00 0.00 C ATOM 200 NE ARG A 13 -7.525 6.354 -19.955 1.00 0.00 N ATOM 201 CZ ARG A 13 -8.057 6.406 -21.146 1.00 0.00 C ATOM 202 NH1 ARG A 13 -8.132 7.556 -21.757 1.00 0.00 N ATOM 203 NH2 ARG A 13 -8.494 5.301 -21.687 1.00 0.00 N ATOM 0 H ARG A 13 -3.979 4.082 -17.229 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.744 3.543 -17.068 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.904 3.733 -19.522 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.649 3.888 -19.574 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.296 5.786 -17.738 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.629 5.779 -18.279 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.714 7.443 -19.652 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.547 6.047 -20.698 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.123 6.273 -19.132 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.778 8.398 -21.304 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.545 7.613 -22.688 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.416 4.419 -21.180 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.913 5.319 -22.617 1.00 0.00 H new ATOM 217 N ARG A 14 -5.008 1.005 -18.022 1.00 0.00 N ATOM 218 CA ARG A 14 -5.040 -0.451 -18.343 1.00 0.00 C ATOM 219 C ARG A 14 -5.969 -1.214 -17.382 1.00 0.00 C ATOM 220 O ARG A 14 -6.608 -2.170 -17.779 1.00 0.00 O ATOM 221 CB ARG A 14 -3.604 -0.999 -18.245 1.00 0.00 C ATOM 222 CG ARG A 14 -3.501 -2.351 -18.990 1.00 0.00 C ATOM 223 CD ARG A 14 -2.025 -2.777 -19.096 1.00 0.00 C ATOM 224 NE ARG A 14 -1.514 -3.065 -17.722 1.00 0.00 N ATOM 225 CZ ARG A 14 -1.255 -4.293 -17.365 1.00 0.00 C ATOM 226 NH1 ARG A 14 -2.241 -5.073 -17.018 1.00 0.00 N ATOM 227 NH2 ARG A 14 -0.015 -4.702 -17.367 1.00 0.00 N ATOM 0 H ARG A 14 -4.078 1.370 -17.817 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.431 -0.590 -19.351 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.903 -0.283 -18.675 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.326 -1.129 -17.199 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.072 -3.113 -18.460 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.936 -2.262 -19.986 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.930 -3.660 -19.728 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.435 -1.987 -19.561 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.367 -2.301 -17.062 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.198 -4.720 -17.028 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.055 -6.036 -16.736 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.732 -4.065 -17.645 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.207 -5.659 -17.091 1.00 0.00 H new ATOM 241 N CYS A 15 -6.013 -0.762 -16.151 1.00 0.00 N ATOM 242 CA CYS A 15 -6.873 -1.409 -15.115 1.00 0.00 C ATOM 243 C CYS A 15 -8.004 -0.479 -14.636 1.00 0.00 C ATOM 244 O CYS A 15 -8.496 -0.621 -13.532 1.00 0.00 O ATOM 245 CB CYS A 15 -5.978 -1.824 -13.920 1.00 0.00 C ATOM 246 SG CYS A 15 -4.252 -1.290 -13.814 1.00 0.00 S ATOM 0 H CYS A 15 -5.480 0.041 -15.818 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.350 -2.284 -15.557 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.475 -1.477 -13.014 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.977 -2.913 -13.886 1.00 0.00 H new ATOM 251 N LYS A 16 -8.399 0.452 -15.467 1.00 0.00 N ATOM 252 CA LYS A 16 -9.497 1.387 -15.064 1.00 0.00 C ATOM 253 C LYS A 16 -10.858 0.642 -15.058 1.00 0.00 C ATOM 254 O LYS A 16 -11.574 0.743 -14.081 1.00 0.00 O ATOM 255 CB LYS A 16 -9.537 2.587 -16.061 1.00 0.00 C ATOM 256 CG LYS A 16 -9.241 3.909 -15.311 1.00 0.00 C ATOM 257 CD LYS A 16 -8.781 5.003 -16.315 1.00 0.00 C ATOM 258 CE LYS A 16 -9.702 6.229 -16.241 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.217 7.279 -17.181 1.00 0.00 N ATOM 0 H LYS A 16 -8.014 0.606 -16.399 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.308 1.761 -14.058 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.804 2.437 -16.853 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.515 2.641 -16.538 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.133 4.243 -14.781 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.468 3.745 -14.561 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.755 5.299 -16.094 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.785 4.599 -17.328 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.723 5.944 -16.494 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.723 6.620 -15.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.494 8.217 -16.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.181 7.228 -17.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.638 7.126 -18.120 1.00 0.00 H new ATOM 288 N MET A 18 -11.323 -2.521 -14.991 1.00 0.00 N ATOM 289 CA MET A 18 -11.168 -3.780 -14.186 1.00 0.00 C ATOM 290 C MET A 18 -12.168 -3.910 -13.026 1.00 0.00 C ATOM 291 O MET A 18 -12.644 -2.928 -12.493 1.00 0.00 O ATOM 292 CB MET A 18 -9.726 -3.841 -13.619 1.00 0.00 C ATOM 293 CG MET A 18 -8.841 -4.778 -14.468 1.00 0.00 C ATOM 294 SD MET A 18 -7.751 -5.906 -13.567 1.00 0.00 S ATOM 295 CE MET A 18 -8.978 -7.180 -13.176 1.00 0.00 C ATOM 0 HA MET A 18 -11.372 -4.608 -14.864 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.294 -2.840 -13.604 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.751 -4.193 -12.588 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.492 -5.373 -15.108 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.226 -4.162 -15.124 1.00 0.00 H new ATOM 0 HE1 MET A 18 -8.502 -7.982 -12.612 1.00 0.00 H new ATOM 0 HE2 MET A 18 -9.779 -6.743 -12.580 1.00 0.00 H new ATOM 0 HE3 MET A 18 -9.392 -7.583 -14.101 1.00 0.00 H new ATOM 305 N LYS A 19 -12.439 -5.147 -12.685 1.00 0.00 N ATOM 306 CA LYS A 19 -13.391 -5.471 -11.576 1.00 0.00 C ATOM 307 C LYS A 19 -12.969 -4.790 -10.269 1.00 0.00 C ATOM 308 O LYS A 19 -13.763 -4.112 -9.646 1.00 0.00 O ATOM 309 CB LYS A 19 -13.424 -6.999 -11.380 1.00 0.00 C ATOM 310 CG LYS A 19 -14.114 -7.668 -12.592 1.00 0.00 C ATOM 311 CD LYS A 19 -14.101 -9.206 -12.424 1.00 0.00 C ATOM 312 CE LYS A 19 -15.200 -9.643 -11.435 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.317 -11.129 -11.432 1.00 0.00 N ATOM 0 H LYS A 19 -12.031 -5.964 -13.140 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.382 -5.102 -11.842 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.410 -7.383 -11.270 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.959 -7.246 -10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.140 -7.312 -12.679 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.601 -7.390 -13.513 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.259 -9.686 -13.390 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.126 -9.531 -12.062 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.963 -9.286 -10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.153 -9.195 -11.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.059 -11.417 -10.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.563 -11.460 -12.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.410 -11.548 -11.144 1.00 0.00 H new ATOM 327 N CYS A 20 -11.728 -4.987 -9.898 1.00 0.00 N ATOM 328 CA CYS A 20 -11.198 -4.376 -8.644 1.00 0.00 C ATOM 329 C CYS A 20 -11.246 -2.838 -8.685 1.00 0.00 C ATOM 330 O CYS A 20 -11.204 -2.193 -7.655 1.00 0.00 O ATOM 331 CB CYS A 20 -9.750 -4.849 -8.442 1.00 0.00 C ATOM 332 SG CYS A 20 -8.432 -4.041 -9.381 1.00 0.00 S ATOM 0 H CYS A 20 -11.055 -5.551 -10.417 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.827 -4.695 -7.812 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.513 -4.744 -7.383 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.715 -5.914 -8.673 1.00 0.00 H new ATOM 337 N CYS A 21 -11.335 -2.310 -9.882 1.00 0.00 N ATOM 338 CA CYS A 21 -11.394 -0.830 -10.094 1.00 0.00 C ATOM 339 C CYS A 21 -12.734 -0.422 -10.733 1.00 0.00 C ATOM 340 O CYS A 21 -12.840 0.627 -11.341 1.00 0.00 O ATOM 341 CB CYS A 21 -10.233 -0.426 -11.004 1.00 0.00 C ATOM 342 SG CYS A 21 -8.568 -0.941 -10.520 1.00 0.00 S ATOM 0 H CYS A 21 -11.370 -2.858 -10.742 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.315 -0.321 -9.133 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.432 -0.825 -11.999 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.236 0.661 -11.090 1.00 0.00 H new ATOM 347 N ALA A 22 -13.724 -1.266 -10.578 1.00 0.00 N ATOM 348 CA ALA A 22 -15.071 -0.977 -11.156 1.00 0.00 C ATOM 349 C ALA A 22 -15.759 0.166 -10.384 1.00 0.00 C ATOM 350 O ALA A 22 -16.333 1.005 -11.058 1.00 0.00 O ATOM 351 CB ALA A 22 -15.920 -2.253 -11.080 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.670 0.135 -9.167 1.00 0.00 O ATOM 0 H ALA A 22 -13.655 -2.149 -10.072 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.962 -0.663 -12.194 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.907 -2.058 -11.498 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.435 -3.047 -11.648 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -16.021 -2.561 -10.039 1.00 0.00 H new