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+ 154:sc= -0.0602 (180deg=-0.494) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.044 (180deg=-0.339) 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 -2.060 -4.746 -11.907 1.00 0.00 N ATOM 40 CA CYS A 3 -3.080 -3.681 -11.659 1.00 0.00 C ATOM 41 C CYS A 3 -3.842 -3.878 -10.343 1.00 0.00 C ATOM 42 O CYS A 3 -3.937 -2.976 -9.534 1.00 0.00 O ATOM 43 CB CYS A 3 -4.088 -3.684 -12.822 1.00 0.00 C ATOM 44 SG CYS A 3 -3.798 -2.649 -14.278 1.00 0.00 S ATOM 0 HA CYS A 3 -2.550 -2.731 -11.588 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.178 -4.713 -13.169 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.057 -3.400 -12.411 1.00 0.00 H new ATOM 49 N CYS A 4 -4.359 -5.068 -10.182 1.00 0.00 N ATOM 50 CA CYS A 4 -5.137 -5.414 -8.959 1.00 0.00 C ATOM 51 C CYS A 4 -4.296 -5.909 -7.774 1.00 0.00 C ATOM 52 O CYS A 4 -4.852 -6.378 -6.800 1.00 0.00 O ATOM 53 CB CYS A 4 -6.163 -6.470 -9.365 1.00 0.00 C ATOM 54 SG CYS A 4 -7.196 -6.104 -10.807 1.00 0.00 S ATOM 0 H CYS A 4 -4.273 -5.826 -10.859 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.603 -4.500 -8.591 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.631 -7.402 -9.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.821 -6.648 -8.514 1.00 0.00 H new ATOM 59 N THR A 5 -2.997 -5.793 -7.880 1.00 0.00 N ATOM 60 CA THR A 5 -2.098 -6.252 -6.773 1.00 0.00 C ATOM 61 C THR A 5 -2.242 -5.305 -5.553 1.00 0.00 C ATOM 62 O THR A 5 -1.857 -4.158 -5.659 1.00 0.00 O ATOM 63 CB THR A 5 -0.653 -6.244 -7.291 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.579 -7.386 -8.130 1.00 0.00 O ATOM 65 CG2 THR A 5 0.365 -6.538 -6.167 1.00 0.00 C ATOM 0 H THR A 5 -2.516 -5.399 -8.689 1.00 0.00 H new ATOM 0 HA THR A 5 -2.369 -7.259 -6.456 1.00 0.00 H new ATOM 0 HB THR A 5 -0.431 -5.280 -7.748 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.322 -7.456 -8.509 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.375 -6.523 -6.577 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.278 -5.779 -5.389 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.162 -7.520 -5.740 1.00 0.00 H new ATOM 103 N ARG A 8 -3.855 -2.094 -4.612 1.00 0.00 N ATOM 104 CA ARG A 8 -4.155 -1.941 -6.069 1.00 0.00 C ATOM 105 C ARG A 8 -3.646 -0.622 -6.653 1.00 0.00 C ATOM 106 O ARG A 8 -3.713 0.416 -6.024 1.00 0.00 O ATOM 107 CB ARG A 8 -5.667 -2.034 -6.267 1.00 0.00 C ATOM 108 CG ARG A 8 -6.185 -3.373 -5.704 1.00 0.00 C ATOM 109 CD ARG A 8 -7.490 -3.726 -6.426 1.00 0.00 C ATOM 110 NE ARG A 8 -8.089 -4.935 -5.785 1.00 0.00 N ATOM 111 CZ ARG A 8 -8.711 -4.822 -4.642 1.00 0.00 C ATOM 112 NH1 ARG A 8 -9.868 -4.218 -4.611 1.00 0.00 N ATOM 113 NH2 ARG A 8 -8.154 -5.317 -3.571 1.00 0.00 N ATOM 0 HA ARG A 8 -3.634 -2.739 -6.598 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.161 -1.202 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.910 -1.956 -7.327 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.445 -4.159 -5.852 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.355 -3.293 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.186 -2.889 -6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.297 -3.916 -7.482 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.013 -5.846 -6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.271 -3.844 -5.470 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.369 -4.120 -3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.249 -5.782 -3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.624 -5.239 -2.669 1.00 0.00 H new ATOM 127 N LYS A 9 -3.153 -0.728 -7.858 1.00 0.00 N ATOM 128 CA LYS A 9 -2.612 0.462 -8.573 1.00 0.00 C ATOM 129 C LYS A 9 -3.764 1.275 -9.172 1.00 0.00 C ATOM 130 O LYS A 9 -3.998 2.401 -8.774 1.00 0.00 O ATOM 131 CB LYS A 9 -1.648 -0.028 -9.690 1.00 0.00 C ATOM 132 CG LYS A 9 -0.629 1.086 -10.033 1.00 0.00 C ATOM 133 CD LYS A 9 0.603 0.988 -9.092 1.00 0.00 C ATOM 134 CE LYS A 9 1.628 -0.010 -9.663 1.00 0.00 C ATOM 135 NZ LYS A 9 2.243 0.536 -10.906 1.00 0.00 N ATOM 0 H LYS A 9 -3.102 -1.601 -8.383 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.067 1.104 -7.880 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.123 -0.925 -9.361 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.216 -0.299 -10.580 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.312 0.993 -11.072 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.099 2.064 -9.930 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.063 1.970 -8.980 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.287 0.669 -8.099 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.403 -0.210 -8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.140 -0.961 -9.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.187 0.120 -11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.643 0.301 -11.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.329 1.569 -10.826 1.00 0.00 H new ATOM 149 N CYS A 10 -4.441 0.659 -10.111 1.00 0.00 N ATOM 150 CA CYS A 10 -5.602 1.281 -10.826 1.00 0.00 C ATOM 151 C CYS A 10 -5.262 2.646 -11.462 1.00 0.00 C ATOM 152 O CYS A 10 -6.137 3.353 -11.923 1.00 0.00 O ATOM 153 CB CYS A 10 -6.773 1.437 -9.826 1.00 0.00 C ATOM 154 SG CYS A 10 -7.397 -0.071 -9.045 1.00 0.00 S ATOM 0 H CYS A 10 -4.227 -0.288 -10.423 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.878 0.622 -11.649 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.456 2.120 -9.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.602 1.915 -10.348 1.00 0.00 H new ATOM 159 N LYS A 11 -3.990 2.969 -11.468 1.00 0.00 N ATOM 160 CA LYS A 11 -3.509 4.260 -12.051 1.00 0.00 C ATOM 161 C LYS A 11 -3.440 4.092 -13.571 1.00 0.00 C ATOM 162 O LYS A 11 -3.717 5.008 -14.320 1.00 0.00 O ATOM 163 CB LYS A 11 -2.117 4.570 -11.473 1.00 0.00 C ATOM 164 CG LYS A 11 -1.849 6.091 -11.537 1.00 0.00 C ATOM 165 CD LYS A 11 -0.597 6.435 -10.696 1.00 0.00 C ATOM 166 CE LYS A 11 -0.981 6.553 -9.207 1.00 0.00 C ATOM 167 NZ LYS A 11 0.236 6.838 -8.395 1.00 0.00 N ATOM 0 H LYS A 11 -3.251 2.379 -11.085 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.180 5.084 -11.808 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.057 4.224 -10.441 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.352 4.033 -12.034 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.701 6.401 -12.571 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.713 6.639 -11.161 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.162 5.663 -10.825 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.161 7.372 -11.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.714 7.348 -9.073 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.448 5.628 -8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.027 6.917 -7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.921 6.065 -8.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.664 7.731 -8.712 1.00 0.00 H new ATOM 181 N ASP A 12 -3.065 2.901 -13.960 1.00 0.00 N ATOM 182 CA ASP A 12 -2.943 2.547 -15.400 1.00 0.00 C ATOM 183 C ASP A 12 -4.345 2.493 -16.008 1.00 0.00 C ATOM 184 O ASP A 12 -5.219 1.842 -15.468 1.00 0.00 O ATOM 185 CB ASP A 12 -2.263 1.180 -15.505 1.00 0.00 C ATOM 186 CG ASP A 12 -0.777 1.323 -15.132 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.485 1.200 -13.951 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.012 1.550 -16.056 1.00 0.00 O ATOM 0 H ASP A 12 -2.833 2.141 -13.320 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.349 3.287 -15.937 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.750 0.466 -14.840 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.360 0.789 -16.518 1.00 0.00 H new ATOM 193 N ARG A 13 -4.526 3.171 -17.114 1.00 0.00 N ATOM 194 CA ARG A 13 -5.863 3.184 -17.791 1.00 0.00 C ATOM 195 C ARG A 13 -6.319 1.766 -18.180 1.00 0.00 C ATOM 196 O ARG A 13 -7.465 1.559 -18.528 1.00 0.00 O ATOM 197 CB ARG A 13 -5.771 4.078 -19.054 1.00 0.00 C ATOM 198 CG ARG A 13 -6.925 5.107 -19.027 1.00 0.00 C ATOM 199 CD ARG A 13 -6.903 5.948 -20.312 1.00 0.00 C ATOM 200 NE ARG A 13 -7.430 5.109 -21.428 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.274 5.506 -22.662 1.00 0.00 C ATOM 202 NH1 ARG A 13 -8.181 6.275 -23.196 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.214 5.119 -23.318 1.00 0.00 N ATOM 0 H ARG A 13 -3.803 3.719 -17.580 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.602 3.582 -17.096 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.810 4.591 -19.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.833 3.466 -19.954 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.881 4.592 -18.935 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.826 5.755 -18.156 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.511 6.844 -20.190 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.888 6.279 -20.532 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.909 4.231 -21.228 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.996 6.557 -22.651 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.076 6.595 -24.159 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.526 4.517 -22.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.074 5.418 -24.283 1.00 0.00 H new ATOM 217 N ARG A 14 -5.401 0.834 -18.111 1.00 0.00 N ATOM 218 CA ARG A 14 -5.703 -0.581 -18.454 1.00 0.00 C ATOM 219 C ARG A 14 -6.605 -1.209 -17.378 1.00 0.00 C ATOM 220 O ARG A 14 -7.409 -2.070 -17.678 1.00 0.00 O ATOM 221 CB ARG A 14 -4.374 -1.352 -18.559 1.00 0.00 C ATOM 222 CG ARG A 14 -4.546 -2.571 -19.497 1.00 0.00 C ATOM 223 CD ARG A 14 -3.159 -3.133 -19.866 1.00 0.00 C ATOM 224 NE ARG A 14 -2.457 -3.549 -18.615 1.00 0.00 N ATOM 225 CZ ARG A 14 -2.738 -4.699 -18.063 1.00 0.00 C ATOM 226 NH1 ARG A 14 -2.069 -5.755 -18.434 1.00 0.00 N ATOM 227 NH2 ARG A 14 -3.679 -4.753 -17.161 1.00 0.00 N ATOM 0 H ARG A 14 -4.437 1.003 -17.825 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.232 -0.628 -19.406 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.592 -0.696 -18.941 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.057 -1.684 -17.570 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.143 -3.340 -19.007 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.083 -2.277 -20.399 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.264 -3.983 -20.540 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.575 -2.379 -20.393 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.760 -2.936 -18.193 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.341 -5.674 -19.144 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.274 -6.662 -18.015 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.182 -3.906 -16.897 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.912 -5.643 -16.719 1.00 0.00 H new ATOM 241 N CYS A 15 -6.443 -0.756 -16.156 1.00 0.00 N ATOM 242 CA CYS A 15 -7.260 -1.288 -15.024 1.00 0.00 C ATOM 243 C CYS A 15 -8.543 -0.472 -14.797 1.00 0.00 C ATOM 244 O CYS A 15 -9.409 -0.895 -14.054 1.00 0.00 O ATOM 245 CB CYS A 15 -6.431 -1.266 -13.729 1.00 0.00 C ATOM 246 SG CYS A 15 -4.659 -0.892 -13.776 1.00 0.00 S ATOM 0 H CYS A 15 -5.772 -0.033 -15.895 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.544 -2.307 -15.286 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.895 -0.539 -13.062 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.541 -2.244 -13.260 1.00 0.00 H new ATOM 251 N LYS A 16 -8.629 0.670 -15.435 1.00 0.00 N ATOM 252 CA LYS A 16 -9.840 1.538 -15.280 1.00 0.00 C ATOM 253 C LYS A 16 -11.168 0.758 -15.452 1.00 0.00 C ATOM 254 O LYS A 16 -12.048 0.929 -14.631 1.00 0.00 O ATOM 255 CB LYS A 16 -9.769 2.695 -16.323 1.00 0.00 C ATOM 256 CG LYS A 16 -9.046 3.923 -15.718 1.00 0.00 C ATOM 257 CD LYS A 16 -10.018 4.757 -14.848 1.00 0.00 C ATOM 258 CE LYS A 16 -10.924 5.636 -15.737 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.129 6.722 -16.377 1.00 0.00 N ATOM 0 H LYS A 16 -7.911 1.040 -16.058 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.837 1.930 -14.263 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.241 2.357 -17.215 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.775 2.975 -16.635 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.201 3.592 -15.113 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.642 4.544 -16.518 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.631 4.093 -14.239 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.452 5.386 -14.162 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.397 5.023 -16.504 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.724 6.068 -15.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.764 7.492 -16.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.430 7.087 -15.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.636 6.346 -17.212 1.00 0.00 H new ATOM 288 N MET A 18 -11.432 -2.685 -15.557 1.00 0.00 N ATOM 289 CA MET A 18 -11.316 -3.911 -14.698 1.00 0.00 C ATOM 290 C MET A 18 -12.128 -3.850 -13.394 1.00 0.00 C ATOM 291 O MET A 18 -12.106 -2.878 -12.666 1.00 0.00 O ATOM 292 CB MET A 18 -9.823 -4.144 -14.361 1.00 0.00 C ATOM 293 CG MET A 18 -9.172 -5.042 -15.432 1.00 0.00 C ATOM 294 SD MET A 18 -8.827 -6.755 -14.958 1.00 0.00 S ATOM 295 CE MET A 18 -10.486 -7.438 -15.207 1.00 0.00 C ATOM 0 HA MET A 18 -11.735 -4.735 -15.275 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.300 -3.189 -14.310 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.732 -4.610 -13.380 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.823 -5.056 -16.306 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.235 -4.579 -15.740 1.00 0.00 H new ATOM 0 HE1 MET A 18 -10.482 -8.501 -14.964 1.00 0.00 H new ATOM 0 HE2 MET A 18 -11.194 -6.920 -14.559 1.00 0.00 H new ATOM 0 HE3 MET A 18 -10.782 -7.305 -16.248 1.00 0.00 H new ATOM 305 N LYS A 19 -12.821 -4.932 -13.157 1.00 0.00 N ATOM 306 CA LYS A 19 -13.689 -5.094 -11.945 1.00 0.00 C ATOM 307 C LYS A 19 -13.038 -4.719 -10.601 1.00 0.00 C ATOM 308 O LYS A 19 -13.679 -4.121 -9.758 1.00 0.00 O ATOM 309 CB LYS A 19 -14.169 -6.570 -11.890 1.00 0.00 C ATOM 310 CG LYS A 19 -12.969 -7.569 -11.875 1.00 0.00 C ATOM 311 CD LYS A 19 -12.652 -8.026 -10.424 1.00 0.00 C ATOM 312 CE LYS A 19 -13.229 -9.428 -10.172 1.00 0.00 C ATOM 313 NZ LYS A 19 -13.062 -9.788 -8.736 1.00 0.00 N ATOM 0 H LYS A 19 -12.823 -5.743 -13.776 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.509 -4.385 -12.063 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.779 -6.721 -10.999 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.805 -6.778 -12.751 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.204 -8.437 -12.492 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.090 -7.096 -12.313 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.574 -8.034 -10.265 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.074 -7.317 -9.711 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.285 -9.452 -10.443 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.722 -10.159 -10.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.453 -10.737 -8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.051 -9.782 -8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.565 -9.097 -8.144 1.00 0.00 H new ATOM 327 N CYS A 20 -11.788 -5.077 -10.438 1.00 0.00 N ATOM 328 CA CYS A 20 -11.059 -4.769 -9.171 1.00 0.00 C ATOM 329 C CYS A 20 -10.887 -3.274 -8.851 1.00 0.00 C ATOM 330 O CYS A 20 -10.516 -2.940 -7.741 1.00 0.00 O ATOM 331 CB CYS A 20 -9.676 -5.432 -9.231 1.00 0.00 C ATOM 332 SG CYS A 20 -8.357 -4.592 -10.140 1.00 0.00 S ATOM 0 H CYS A 20 -11.237 -5.575 -11.137 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.680 -5.164 -8.367 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.333 -5.577 -8.207 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.802 -6.423 -9.668 1.00 0.00 H new ATOM 337 N CYS A 21 -11.156 -2.422 -9.813 1.00 0.00 N ATOM 338 CA CYS A 21 -11.020 -0.946 -9.603 1.00 0.00 C ATOM 339 C CYS A 21 -12.379 -0.271 -9.822 1.00 0.00 C ATOM 340 O CYS A 21 -12.784 0.571 -9.046 1.00 0.00 O ATOM 341 CB CYS A 21 -9.996 -0.390 -10.600 1.00 0.00 C ATOM 342 SG CYS A 21 -8.317 -1.066 -10.543 1.00 0.00 S ATOM 0 H CYS A 21 -11.468 -2.691 -10.746 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.683 -0.746 -8.586 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.387 -0.546 -11.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.930 0.687 -10.448 1.00 0.00 H new ATOM 347 N ALA A 22 -13.036 -0.675 -10.880 1.00 0.00 N ATOM 348 CA ALA A 22 -14.377 -0.112 -11.227 1.00 0.00 C ATOM 349 C ALA A 22 -15.474 -1.113 -10.825 1.00 0.00 C ATOM 350 O ALA A 22 -16.404 -0.668 -10.174 1.00 0.00 O ATOM 351 CB ALA A 22 -14.426 0.153 -12.742 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.320 -2.266 -11.192 1.00 0.00 O ATOM 0 H ALA A 22 -12.694 -1.383 -11.529 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.543 0.822 -10.690 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.400 0.564 -13.008 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.646 0.864 -13.012 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.267 -0.782 -13.280 1.00 0.00 H new