USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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+ -171:sc= 0.255 (180deg=-0.111) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.117) USER MOD Single : A 18 MET CE :methyl 156:sc= -0.319 (180deg=-1.39) USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.103 (180deg=-0.569) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -3.175 -5.050 -11.580 1.00 0.00 N ATOM 40 CA CYS A 3 -3.942 -3.781 -11.378 1.00 0.00 C ATOM 41 C CYS A 3 -4.564 -3.631 -9.984 1.00 0.00 C ATOM 42 O CYS A 3 -4.729 -2.521 -9.515 1.00 0.00 O ATOM 43 CB CYS A 3 -5.050 -3.723 -12.423 1.00 0.00 C ATOM 44 SG CYS A 3 -4.629 -3.058 -14.050 1.00 0.00 S ATOM 0 HA CYS A 3 -3.229 -2.962 -11.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.434 -4.733 -12.562 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.865 -3.125 -12.016 1.00 0.00 H new ATOM 49 N CYS A 4 -4.893 -4.737 -9.369 1.00 0.00 N ATOM 50 CA CYS A 4 -5.510 -4.712 -8.011 1.00 0.00 C ATOM 51 C CYS A 4 -4.629 -5.324 -6.914 1.00 0.00 C ATOM 52 O CYS A 4 -5.044 -5.372 -5.772 1.00 0.00 O ATOM 53 CB CYS A 4 -6.852 -5.449 -8.113 1.00 0.00 C ATOM 54 SG CYS A 4 -8.233 -4.437 -8.697 1.00 0.00 S ATOM 0 H CYS A 4 -4.758 -5.670 -9.757 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.641 -3.673 -7.707 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.733 -6.299 -8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.105 -5.851 -7.132 1.00 0.00 H new ATOM 59 N THR A 5 -3.447 -5.773 -7.268 1.00 0.00 N ATOM 60 CA THR A 5 -2.551 -6.375 -6.228 1.00 0.00 C ATOM 61 C THR A 5 -2.225 -5.273 -5.191 1.00 0.00 C ATOM 62 O THR A 5 -1.793 -4.210 -5.588 1.00 0.00 O ATOM 63 CB THR A 5 -1.242 -6.896 -6.896 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.375 -7.237 -5.820 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.478 -5.796 -7.674 1.00 0.00 C ATOM 0 H THR A 5 -3.069 -5.750 -8.215 1.00 0.00 H new ATOM 0 HA THR A 5 -3.040 -7.218 -5.739 1.00 0.00 H new ATOM 0 HB THR A 5 -1.506 -7.703 -7.580 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.472 -7.576 -6.177 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.423 -6.222 -8.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.116 -5.399 -8.464 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.203 -4.992 -6.991 1.00 0.00 H new ATOM 103 N ARG A 8 -3.519 -1.506 -4.570 1.00 0.00 N ATOM 104 CA ARG A 8 -4.168 -1.471 -5.922 1.00 0.00 C ATOM 105 C ARG A 8 -3.443 -0.538 -6.916 1.00 0.00 C ATOM 106 O ARG A 8 -3.321 0.649 -6.679 1.00 0.00 O ATOM 107 CB ARG A 8 -5.633 -1.002 -5.745 1.00 0.00 C ATOM 108 CG ARG A 8 -6.574 -2.182 -5.365 1.00 0.00 C ATOM 109 CD ARG A 8 -7.802 -2.167 -6.300 1.00 0.00 C ATOM 110 NE ARG A 8 -8.833 -3.120 -5.790 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.851 -2.667 -5.109 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.881 -2.191 -5.754 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.804 -2.705 -3.806 1.00 0.00 N ATOM 0 HA ARG A 8 -4.118 -2.475 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.679 -0.236 -4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.982 -0.542 -6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.044 -3.130 -5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.891 -2.091 -4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.218 -1.161 -6.354 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.505 -2.444 -7.311 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.742 -4.119 -5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.882 -2.177 -6.774 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.685 -1.833 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.982 -3.084 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.589 -2.356 -3.257 1.00 0.00 H new ATOM 127 N LYS A 9 -2.983 -1.120 -7.997 1.00 0.00 N ATOM 128 CA LYS A 9 -2.256 -0.355 -9.065 1.00 0.00 C ATOM 129 C LYS A 9 -3.263 0.151 -10.122 1.00 0.00 C ATOM 130 O LYS A 9 -2.953 0.286 -11.291 1.00 0.00 O ATOM 131 CB LYS A 9 -1.205 -1.311 -9.697 1.00 0.00 C ATOM 132 CG LYS A 9 0.151 -0.594 -9.897 1.00 0.00 C ATOM 133 CD LYS A 9 0.099 0.303 -11.153 1.00 0.00 C ATOM 134 CE LYS A 9 1.521 0.805 -11.504 1.00 0.00 C ATOM 135 NZ LYS A 9 1.730 0.786 -12.980 1.00 0.00 N ATOM 0 H LYS A 9 -3.082 -2.117 -8.190 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.752 0.518 -8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.068 -2.181 -9.055 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.572 -1.676 -10.656 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.385 0.009 -9.020 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.948 -1.330 -9.999 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.316 -0.256 -11.992 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.562 1.152 -10.977 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.660 1.817 -11.124 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.266 0.176 -11.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.730 0.977 -13.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.469 -0.148 -13.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.136 1.515 -13.424 1.00 0.00 H new ATOM 149 N CYS A 10 -4.459 0.430 -9.666 1.00 0.00 N ATOM 150 CA CYS A 10 -5.545 0.927 -10.569 1.00 0.00 C ATOM 151 C CYS A 10 -5.323 2.329 -11.168 1.00 0.00 C ATOM 152 O CYS A 10 -6.239 2.912 -11.716 1.00 0.00 O ATOM 153 CB CYS A 10 -6.849 0.899 -9.772 1.00 0.00 C ATOM 154 SG CYS A 10 -7.323 -0.709 -9.098 1.00 0.00 S ATOM 0 H CYS A 10 -4.734 0.333 -8.689 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.564 0.267 -11.436 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.764 1.607 -8.948 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.654 1.254 -10.416 1.00 0.00 H new ATOM 159 N LYS A 11 -4.119 2.829 -11.058 1.00 0.00 N ATOM 160 CA LYS A 11 -3.798 4.184 -11.607 1.00 0.00 C ATOM 161 C LYS A 11 -3.572 4.094 -13.126 1.00 0.00 C ATOM 162 O LYS A 11 -3.632 5.092 -13.818 1.00 0.00 O ATOM 163 CB LYS A 11 -2.531 4.704 -10.909 1.00 0.00 C ATOM 164 CG LYS A 11 -2.868 5.082 -9.448 1.00 0.00 C ATOM 165 CD LYS A 11 -1.561 5.312 -8.666 1.00 0.00 C ATOM 166 CE LYS A 11 -1.878 5.878 -7.266 1.00 0.00 C ATOM 167 NZ LYS A 11 -0.971 5.260 -6.259 1.00 0.00 N ATOM 0 H LYS A 11 -3.337 2.354 -10.608 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.626 4.869 -11.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.753 3.941 -10.929 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.140 5.572 -11.440 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.482 5.983 -9.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.450 4.288 -8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.013 4.374 -8.573 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.918 6.004 -9.210 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.755 6.961 -7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.917 5.675 -7.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.186 5.643 -5.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.109 4.229 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.017 5.476 -6.503 1.00 0.00 H new ATOM 181 N ASP A 12 -3.321 2.896 -13.593 1.00 0.00 N ATOM 182 CA ASP A 12 -3.084 2.663 -15.050 1.00 0.00 C ATOM 183 C ASP A 12 -4.420 2.637 -15.802 1.00 0.00 C ATOM 184 O ASP A 12 -5.404 2.138 -15.290 1.00 0.00 O ATOM 185 CB ASP A 12 -2.360 1.322 -15.209 1.00 0.00 C ATOM 186 CG ASP A 12 -0.911 1.400 -14.688 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.729 1.936 -13.605 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.063 0.909 -15.414 1.00 0.00 O ATOM 0 H ASP A 12 -3.270 2.057 -13.016 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.476 3.466 -15.465 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.902 0.547 -14.666 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.355 1.032 -16.260 1.00 0.00 H new ATOM 193 N ARG A 13 -4.420 3.167 -16.999 1.00 0.00 N ATOM 194 CA ARG A 13 -5.681 3.187 -17.809 1.00 0.00 C ATOM 195 C ARG A 13 -6.192 1.761 -18.074 1.00 0.00 C ATOM 196 O ARG A 13 -7.378 1.555 -18.233 1.00 0.00 O ATOM 197 CB ARG A 13 -5.415 3.896 -19.154 1.00 0.00 C ATOM 198 CG ARG A 13 -6.767 4.397 -19.726 1.00 0.00 C ATOM 199 CD ARG A 13 -6.697 4.542 -21.264 1.00 0.00 C ATOM 200 NE ARG A 13 -8.043 4.223 -21.833 1.00 0.00 N ATOM 201 CZ ARG A 13 -9.066 4.997 -21.577 1.00 0.00 C ATOM 202 NH1 ARG A 13 -9.033 6.240 -21.971 1.00 0.00 N ATOM 203 NH2 ARG A 13 -10.091 4.504 -20.934 1.00 0.00 N ATOM 0 H ARG A 13 -3.607 3.585 -17.451 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.443 3.725 -17.246 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.731 4.733 -19.012 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.938 3.211 -19.855 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.560 3.699 -19.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.022 5.357 -19.278 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.401 5.555 -21.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.943 3.869 -21.674 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.164 3.399 -22.422 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.218 6.595 -22.471 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.822 6.857 -21.779 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.086 3.528 -20.639 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.896 5.095 -20.727 1.00 0.00 H new ATOM 217 N ARG A 14 -5.285 0.817 -18.116 1.00 0.00 N ATOM 218 CA ARG A 14 -5.669 -0.605 -18.362 1.00 0.00 C ATOM 219 C ARG A 14 -6.565 -1.144 -17.228 1.00 0.00 C ATOM 220 O ARG A 14 -7.332 -2.067 -17.423 1.00 0.00 O ATOM 221 CB ARG A 14 -4.373 -1.448 -18.479 1.00 0.00 C ATOM 222 CG ARG A 14 -3.619 -1.489 -17.124 1.00 0.00 C ATOM 223 CD ARG A 14 -2.140 -1.848 -17.346 1.00 0.00 C ATOM 224 NE ARG A 14 -1.462 -0.696 -18.009 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.312 -0.877 -18.603 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.288 -1.461 -19.769 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.770 -0.464 -18.005 1.00 0.00 N ATOM 0 H ARG A 14 -4.285 0.974 -17.989 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.243 -0.671 -19.286 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.620 -2.462 -18.794 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.726 -1.025 -19.248 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.695 -0.521 -16.629 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.083 -2.222 -16.464 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.659 -2.073 -16.394 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.057 -2.742 -17.964 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.894 0.228 -17.999 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.158 -1.769 -20.203 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.601 -1.610 -20.246 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.708 -0.011 -17.093 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.679 -0.594 -18.449 1.00 0.00 H new ATOM 241 N CYS A 15 -6.429 -0.535 -16.075 1.00 0.00 N ATOM 242 CA CYS A 15 -7.217 -0.927 -14.871 1.00 0.00 C ATOM 243 C CYS A 15 -8.556 -0.190 -14.745 1.00 0.00 C ATOM 244 O CYS A 15 -9.488 -0.711 -14.165 1.00 0.00 O ATOM 245 CB CYS A 15 -6.369 -0.646 -13.650 1.00 0.00 C ATOM 246 SG CYS A 15 -4.613 -1.065 -13.728 1.00 0.00 S ATOM 0 H CYS A 15 -5.785 0.240 -15.918 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.463 -1.985 -14.964 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.450 0.417 -13.424 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.805 -1.185 -12.809 1.00 0.00 H new ATOM 251 N LYS A 16 -8.610 1.000 -15.286 1.00 0.00 N ATOM 252 CA LYS A 16 -9.864 1.820 -15.231 1.00 0.00 C ATOM 253 C LYS A 16 -11.152 1.011 -15.556 1.00 0.00 C ATOM 254 O LYS A 16 -12.095 1.089 -14.793 1.00 0.00 O ATOM 255 CB LYS A 16 -9.717 3.013 -16.227 1.00 0.00 C ATOM 256 CG LYS A 16 -9.811 4.361 -15.480 1.00 0.00 C ATOM 257 CD LYS A 16 -11.287 4.673 -15.126 1.00 0.00 C ATOM 258 CE LYS A 16 -11.480 6.196 -14.998 1.00 0.00 C ATOM 259 NZ LYS A 16 -10.567 6.748 -13.955 1.00 0.00 N ATOM 0 H LYS A 16 -7.831 1.446 -15.770 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.983 2.171 -14.206 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.761 2.945 -16.746 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.496 2.957 -16.987 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.211 4.324 -14.571 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.401 5.158 -16.100 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.948 4.277 -15.897 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.558 4.183 -14.191 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.281 6.676 -15.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.515 6.418 -14.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.864 7.714 -13.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.606 6.148 -13.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.594 6.768 -14.321 1.00 0.00 H new ATOM 288 N MET A 18 -11.359 -2.297 -15.697 1.00 0.00 N ATOM 289 CA MET A 18 -11.365 -3.570 -14.902 1.00 0.00 C ATOM 290 C MET A 18 -12.304 -3.528 -13.691 1.00 0.00 C ATOM 291 O MET A 18 -12.297 -2.608 -12.895 1.00 0.00 O ATOM 292 CB MET A 18 -9.939 -3.889 -14.408 1.00 0.00 C ATOM 293 CG MET A 18 -9.158 -4.582 -15.532 1.00 0.00 C ATOM 294 SD MET A 18 -9.183 -6.393 -15.579 1.00 0.00 S ATOM 295 CE MET A 18 -10.672 -6.643 -16.581 1.00 0.00 C ATOM 0 HA MET A 18 -11.731 -4.345 -15.575 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.432 -2.972 -14.108 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.981 -4.532 -13.529 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.543 -4.216 -16.484 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.118 -4.262 -15.465 1.00 0.00 H new ATOM 0 HE1 MET A 18 -10.624 -7.617 -17.068 1.00 0.00 H new ATOM 0 HE2 MET A 18 -11.553 -6.601 -15.940 1.00 0.00 H new ATOM 0 HE3 MET A 18 -10.736 -5.862 -17.338 1.00 0.00 H new ATOM 305 N LYS A 19 -13.089 -4.570 -13.607 1.00 0.00 N ATOM 306 CA LYS A 19 -14.084 -4.724 -12.501 1.00 0.00 C ATOM 307 C LYS A 19 -13.406 -4.780 -11.126 1.00 0.00 C ATOM 308 O LYS A 19 -13.925 -4.239 -10.168 1.00 0.00 O ATOM 309 CB LYS A 19 -14.887 -6.015 -12.731 1.00 0.00 C ATOM 310 CG LYS A 19 -15.666 -5.911 -14.059 1.00 0.00 C ATOM 311 CD LYS A 19 -16.666 -7.086 -14.156 1.00 0.00 C ATOM 312 CE LYS A 19 -17.210 -7.195 -15.591 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.115 -7.574 -16.531 1.00 0.00 N ATOM 0 H LYS A 19 -13.082 -5.341 -14.275 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.742 -3.855 -12.509 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.215 -6.873 -12.758 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.578 -6.177 -11.904 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.197 -4.961 -14.109 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.976 -5.935 -14.902 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.175 -8.017 -13.872 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.488 -6.934 -13.457 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.006 -7.939 -15.630 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.647 -6.244 -15.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.521 -8.047 -17.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.605 -6.719 -16.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.455 -8.221 -16.053 1.00 0.00 H new ATOM 327 N CYS A 20 -12.268 -5.429 -11.077 1.00 0.00 N ATOM 328 CA CYS A 20 -11.502 -5.560 -9.798 1.00 0.00 C ATOM 329 C CYS A 20 -11.255 -4.187 -9.153 1.00 0.00 C ATOM 330 O CYS A 20 -11.297 -4.048 -7.946 1.00 0.00 O ATOM 331 CB CYS A 20 -10.150 -6.247 -10.087 1.00 0.00 C ATOM 332 SG CYS A 20 -8.745 -5.183 -10.503 1.00 0.00 S ATOM 0 H CYS A 20 -11.831 -5.880 -11.881 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.089 -6.159 -9.102 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.878 -6.837 -9.211 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.297 -6.947 -10.909 1.00 0.00 H new ATOM 337 N CYS A 21 -11.005 -3.217 -9.997 1.00 0.00 N ATOM 338 CA CYS A 21 -10.744 -1.826 -9.526 1.00 0.00 C ATOM 339 C CYS A 21 -12.060 -1.077 -9.308 1.00 0.00 C ATOM 340 O CYS A 21 -12.274 -0.503 -8.258 1.00 0.00 O ATOM 341 CB CYS A 21 -9.892 -1.118 -10.577 1.00 0.00 C ATOM 342 SG CYS A 21 -8.167 -1.648 -10.673 1.00 0.00 S ATOM 0 H CYS A 21 -10.971 -3.335 -11.010 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.216 -1.849 -8.573 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.354 -1.267 -11.553 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.913 -0.047 -10.374 1.00 0.00 H new ATOM 347 N ALA A 22 -12.899 -1.109 -10.315 1.00 0.00 N ATOM 348 CA ALA A 22 -14.226 -0.420 -10.240 1.00 0.00 C ATOM 349 C ALA A 22 -15.068 -0.900 -9.037 1.00 0.00 C ATOM 350 O ALA A 22 -14.930 -2.062 -8.690 1.00 0.00 O ATOM 351 CB ALA A 22 -14.982 -0.688 -11.546 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.805 -0.070 -8.531 1.00 0.00 O ATOM 0 H ALA A 22 -12.718 -1.589 -11.197 1.00 0.00 H new ATOM 0 HA ALA A 22 -14.055 0.647 -10.101 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.953 -0.194 -11.512 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.406 -0.299 -12.386 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.125 -1.761 -11.670 1.00 0.00 H new