USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 -179:sc= 0.0298 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -130:sc= -0.272 (180deg=-1.11) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 0.961 0.100 -3.368 1.00 0.55 N ATOM 28 CA ASP A 2 1.764 -0.852 -4.178 1.00 0.34 C ATOM 29 C ASP A 2 1.286 -0.864 -5.614 1.00 0.29 C ATOM 30 O ASP A 2 0.115 -0.692 -5.886 1.00 0.32 O ATOM 31 CB ASP A 2 1.605 -2.259 -3.588 1.00 1.24 C ATOM 32 CG ASP A 2 2.853 -2.610 -2.772 1.00 2.00 C ATOM 33 OD1 ASP A 2 2.895 -2.173 -1.634 1.00 2.23 O ATOM 34 OD2 ASP A 2 3.691 -3.294 -3.333 1.00 2.44 O ATOM 0 HA ASP A 2 2.809 -0.542 -4.157 1.00 0.34 H new ATOM 0 HB2 ASP A 2 0.719 -2.302 -2.955 1.00 1.24 H new ATOM 0 HB3 ASP A 2 1.462 -2.987 -4.387 1.00 1.24 H new ATOM 39 N CYS A 3 2.204 -1.080 -6.507 1.00 0.51 N ATOM 40 CA CYS A 3 1.820 -1.101 -7.929 1.00 0.48 C ATOM 41 C CYS A 3 0.985 -2.319 -8.282 1.00 0.46 C ATOM 42 O CYS A 3 0.207 -2.274 -9.216 1.00 0.48 O ATOM 43 CB CYS A 3 3.086 -1.122 -8.784 1.00 0.43 C ATOM 44 SG CYS A 3 4.489 -0.135 -8.207 1.00 0.44 S ATOM 0 H CYS A 3 3.192 -1.241 -6.312 1.00 0.51 H new ATOM 0 HA CYS A 3 1.221 -0.211 -8.121 1.00 0.48 H new ATOM 0 HB2 CYS A 3 3.415 -2.157 -8.875 1.00 0.43 H new ATOM 0 HB3 CYS A 3 2.823 -0.782 -9.786 1.00 0.43 H new ATOM 49 N CYS A 4 1.156 -3.377 -7.539 1.00 0.43 N ATOM 50 CA CYS A 4 0.368 -4.597 -7.845 1.00 0.43 C ATOM 51 C CYS A 4 -0.255 -5.215 -6.601 1.00 0.43 C ATOM 52 O CYS A 4 -1.251 -5.905 -6.696 1.00 0.43 O ATOM 53 CB CYS A 4 1.317 -5.618 -8.455 1.00 0.42 C ATOM 54 SG CYS A 4 3.088 -5.323 -8.291 1.00 0.47 S ATOM 0 H CYS A 4 1.796 -3.448 -6.748 1.00 0.43 H new ATOM 0 HA CYS A 4 -0.441 -4.320 -8.521 1.00 0.43 H new ATOM 0 HB2 CYS A 4 1.096 -6.588 -8.010 1.00 0.42 H new ATOM 0 HB3 CYS A 4 1.087 -5.696 -9.518 1.00 0.42 H new ATOM 59 N THR A 5 0.318 -4.979 -5.454 1.00 0.64 N ATOM 60 CA THR A 5 -0.295 -5.582 -4.249 1.00 0.63 C ATOM 61 C THR A 5 -1.577 -4.802 -3.926 1.00 0.45 C ATOM 62 O THR A 5 -1.593 -3.592 -4.041 1.00 0.57 O ATOM 63 CB THR A 5 0.675 -5.465 -3.058 1.00 0.93 C ATOM 64 OG1 THR A 5 1.977 -5.452 -3.616 1.00 1.03 O ATOM 65 CG2 THR A 5 0.662 -6.718 -2.152 1.00 1.08 C ATOM 0 H THR A 5 1.154 -4.415 -5.304 1.00 0.64 H new ATOM 0 HA THR A 5 -0.516 -6.634 -4.429 1.00 0.63 H new ATOM 0 HB THR A 5 0.394 -4.587 -2.476 1.00 0.93 H new ATOM 0 HG1 THR A 5 2.640 -5.393 -2.897 1.00 1.03 H new ATOM 0 HG21 THR A 5 1.364 -6.580 -1.330 1.00 1.08 H new ATOM 0 HG22 THR A 5 -0.341 -6.867 -1.752 1.00 1.08 H new ATOM 0 HG23 THR A 5 0.954 -7.592 -2.735 1.00 1.08 H new ATOM 103 N LYS A 8 -3.905 -2.320 -6.069 1.00 0.32 N ATOM 104 CA LYS A 8 -2.887 -2.251 -7.155 1.00 0.12 C ATOM 105 C LYS A 8 -2.744 -0.801 -7.616 1.00 0.18 C ATOM 106 O LYS A 8 -3.648 -0.011 -7.437 1.00 0.25 O ATOM 107 CB LYS A 8 -3.347 -3.109 -8.345 1.00 0.17 C ATOM 108 CG LYS A 8 -4.009 -4.392 -7.828 1.00 0.69 C ATOM 109 CD LYS A 8 -4.358 -5.308 -9.010 1.00 1.46 C ATOM 110 CE LYS A 8 -4.058 -6.761 -8.629 1.00 1.14 C ATOM 111 NZ LYS A 8 -4.376 -7.677 -9.759 1.00 0.87 N ATOM 0 HA LYS A 8 -1.932 -2.621 -6.782 1.00 0.12 H new ATOM 0 HB2 LYS A 8 -4.050 -2.548 -8.961 1.00 0.17 H new ATOM 0 HB3 LYS A 8 -2.495 -3.357 -8.978 1.00 0.17 H new ATOM 0 HG2 LYS A 8 -3.337 -4.908 -7.142 1.00 0.69 H new ATOM 0 HG3 LYS A 8 -4.911 -4.147 -7.267 1.00 0.69 H new ATOM 0 HD2 LYS A 8 -5.410 -5.198 -9.272 1.00 1.46 H new ATOM 0 HD3 LYS A 8 -3.780 -5.023 -9.889 1.00 1.46 H new ATOM 0 HE2 LYS A 8 -3.007 -6.862 -8.357 1.00 1.14 H new ATOM 0 HE3 LYS A 8 -4.642 -7.040 -7.752 1.00 1.14 H new ATOM 0 HZ1 LYS A 8 -4.166 -8.657 -9.481 1.00 0.87 H new ATOM 0 HZ2 LYS A 8 -5.384 -7.594 -10.000 1.00 0.87 H new ATOM 0 HZ3 LYS A 8 -3.800 -7.421 -10.586 1.00 0.87 H new ATOM 125 N LYS A 9 -1.621 -0.466 -8.195 1.00 0.21 N ATOM 126 CA LYS A 9 -1.453 0.940 -8.654 1.00 0.37 C ATOM 127 C LYS A 9 -0.449 1.052 -9.802 1.00 0.35 C ATOM 128 O LYS A 9 0.676 1.462 -9.609 1.00 0.51 O ATOM 129 CB LYS A 9 -0.962 1.775 -7.459 1.00 0.48 C ATOM 130 CG LYS A 9 -0.645 3.204 -7.921 1.00 0.69 C ATOM 131 CD LYS A 9 -0.869 4.186 -6.768 1.00 1.13 C ATOM 132 CE LYS A 9 -2.264 4.795 -6.892 1.00 0.77 C ATOM 133 NZ LYS A 9 -2.543 5.692 -5.737 1.00 0.49 N ATOM 0 H LYS A 9 -0.832 -1.089 -8.366 1.00 0.21 H new ATOM 0 HA LYS A 9 -2.411 1.305 -9.025 1.00 0.37 H new ATOM 0 HB2 LYS A 9 -1.724 1.795 -6.680 1.00 0.48 H new ATOM 0 HB3 LYS A 9 -0.073 1.318 -7.024 1.00 0.48 H new ATOM 0 HG2 LYS A 9 0.387 3.264 -8.266 1.00 0.69 H new ATOM 0 HG3 LYS A 9 -1.279 3.471 -8.766 1.00 0.69 H new ATOM 0 HD2 LYS A 9 -0.767 3.673 -5.812 1.00 1.13 H new ATOM 0 HD3 LYS A 9 -0.113 4.971 -6.791 1.00 1.13 H new ATOM 0 HE2 LYS A 9 -2.341 5.356 -7.823 1.00 0.77 H new ATOM 0 HE3 LYS A 9 -3.011 4.003 -6.934 1.00 0.77 H new ATOM 0 HZ1 LYS A 9 -3.495 6.099 -5.835 1.00 0.49 H new ATOM 0 HZ2 LYS A 9 -2.489 5.147 -4.853 1.00 0.49 H new ATOM 0 HZ3 LYS A 9 -1.840 6.458 -5.715 1.00 0.49 H new ATOM 147 N CYS A 10 -0.877 0.683 -10.981 1.00 0.55 N ATOM 148 CA CYS A 10 0.043 0.769 -12.147 1.00 0.51 C ATOM 149 C CYS A 10 -0.274 2.005 -12.978 1.00 0.50 C ATOM 150 O CYS A 10 0.332 2.245 -14.003 1.00 0.45 O ATOM 151 CB CYS A 10 -0.133 -0.462 -13.032 1.00 0.55 C ATOM 152 SG CYS A 10 0.279 -2.072 -12.317 1.00 0.65 S ATOM 0 H CYS A 10 -1.812 0.330 -11.183 1.00 0.55 H new ATOM 0 HA CYS A 10 1.066 0.826 -11.776 1.00 0.51 H new ATOM 0 HB2 CYS A 10 -1.172 -0.495 -13.359 1.00 0.55 H new ATOM 0 HB3 CYS A 10 0.477 -0.324 -13.925 1.00 0.55 H new ATOM 157 N LYS A 11 -1.209 2.778 -12.504 1.00 0.56 N ATOM 158 CA LYS A 11 -1.591 4.006 -13.243 1.00 0.56 C ATOM 159 C LYS A 11 -0.532 5.092 -13.063 1.00 0.51 C ATOM 160 O LYS A 11 -0.811 6.264 -13.218 1.00 0.63 O ATOM 161 CB LYS A 11 -2.925 4.497 -12.666 1.00 0.61 C ATOM 162 CG LYS A 11 -4.077 3.904 -13.484 1.00 0.90 C ATOM 163 CD LYS A 11 -5.405 4.254 -12.806 1.00 0.94 C ATOM 164 CE LYS A 11 -6.542 4.134 -13.826 1.00 0.90 C ATOM 165 NZ LYS A 11 -6.342 5.090 -14.953 1.00 2.62 N ATOM 0 H LYS A 11 -1.723 2.611 -11.639 1.00 0.56 H new ATOM 0 HA LYS A 11 -1.678 3.788 -14.307 1.00 0.56 H new ATOM 0 HB2 LYS A 11 -3.014 4.200 -11.621 1.00 0.61 H new ATOM 0 HB3 LYS A 11 -2.967 5.586 -12.692 1.00 0.61 H new ATOM 0 HG2 LYS A 11 -4.058 4.298 -14.500 1.00 0.90 H new ATOM 0 HG3 LYS A 11 -3.967 2.822 -13.559 1.00 0.90 H new ATOM 0 HD2 LYS A 11 -5.584 3.585 -11.964 1.00 0.94 H new ATOM 0 HD3 LYS A 11 -5.366 5.267 -12.405 1.00 0.94 H new ATOM 0 HE2 LYS A 11 -6.586 3.115 -14.210 1.00 0.90 H new ATOM 0 HE3 LYS A 11 -7.497 4.333 -13.339 1.00 0.90 H new ATOM 0 HZ1 LYS A 11 -7.217 5.629 -15.110 1.00 2.62 H new ATOM 0 HZ2 LYS A 11 -5.569 5.745 -14.719 1.00 2.62 H new ATOM 0 HZ3 LYS A 11 -6.100 4.563 -15.816 1.00 2.62 H new ATOM 179 N ASP A 12 0.667 4.670 -12.750 1.00 0.37 N ATOM 180 CA ASP A 12 1.774 5.660 -12.552 1.00 0.31 C ATOM 181 C ASP A 12 2.996 5.301 -13.400 1.00 0.33 C ATOM 182 O ASP A 12 3.076 4.224 -13.952 1.00 0.69 O ATOM 183 CB ASP A 12 2.182 5.651 -11.073 1.00 0.29 C ATOM 184 CG ASP A 12 2.202 7.090 -10.542 1.00 0.64 C ATOM 185 OD1 ASP A 12 1.120 7.641 -10.433 1.00 1.11 O ATOM 186 OD2 ASP A 12 3.300 7.552 -10.273 1.00 0.82 O ATOM 0 H ASP A 12 0.928 3.692 -12.623 1.00 0.37 H new ATOM 0 HA ASP A 12 1.418 6.645 -12.855 1.00 0.31 H new ATOM 0 HB2 ASP A 12 1.482 5.048 -10.495 1.00 0.29 H new ATOM 0 HB3 ASP A 12 3.166 5.195 -10.958 1.00 0.29 H new ATOM 191 N ARG A 13 3.933 6.212 -13.473 1.00 0.18 N ATOM 192 CA ARG A 13 5.152 5.941 -14.282 1.00 0.17 C ATOM 193 C ARG A 13 6.213 5.170 -13.489 1.00 0.18 C ATOM 194 O ARG A 13 6.968 4.404 -14.055 1.00 0.17 O ATOM 195 CB ARG A 13 5.738 7.287 -14.738 1.00 0.24 C ATOM 196 CG ARG A 13 6.319 8.034 -13.535 1.00 0.32 C ATOM 197 CD ARG A 13 6.664 9.465 -13.956 1.00 0.83 C ATOM 198 NE ARG A 13 7.168 9.446 -15.359 1.00 0.90 N ATOM 199 CZ ARG A 13 8.413 9.754 -15.597 1.00 1.67 C ATOM 200 NH1 ARG A 13 9.322 8.821 -15.507 1.00 2.15 N ATOM 201 NH2 ARG A 13 8.708 10.984 -15.917 1.00 2.21 N ATOM 0 H ARG A 13 3.905 7.121 -13.012 1.00 0.18 H new ATOM 0 HA ARG A 13 4.869 5.323 -15.134 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.515 7.122 -15.485 1.00 0.24 H new ATOM 0 HB3 ARG A 13 4.963 7.889 -15.212 1.00 0.24 H new ATOM 0 HG2 ARG A 13 5.600 8.046 -12.716 1.00 0.32 H new ATOM 0 HG3 ARG A 13 7.210 7.524 -13.170 1.00 0.32 H new ATOM 0 HD2 ARG A 13 5.784 10.103 -13.880 1.00 0.83 H new ATOM 0 HD3 ARG A 13 7.419 9.883 -13.290 1.00 0.83 H new ATOM 0 HE ARG A 13 6.545 9.194 -16.126 1.00 0.90 H new ATOM 0 HH11 ARG A 13 9.053 7.870 -15.254 1.00 2.15 H new ATOM 0 HH12 ARG A 13 10.301 9.043 -15.690 1.00 2.15 H new ATOM 0 HH21 ARG A 13 7.971 11.686 -15.978 1.00 2.21 H new ATOM 0 HH22 ARG A 13 9.676 11.243 -16.107 1.00 2.21 H new ATOM 215 N GLN A 14 6.264 5.386 -12.199 1.00 0.28 N ATOM 216 CA GLN A 14 7.281 4.661 -11.383 1.00 0.38 C ATOM 217 C GLN A 14 6.710 3.344 -10.853 1.00 0.38 C ATOM 218 O GLN A 14 7.239 2.756 -9.931 1.00 0.59 O ATOM 219 CB GLN A 14 7.683 5.540 -10.191 1.00 0.53 C ATOM 220 CG GLN A 14 9.153 5.271 -9.850 1.00 0.95 C ATOM 221 CD GLN A 14 9.576 6.139 -8.663 1.00 1.18 C ATOM 222 OE1 GLN A 14 9.516 5.723 -7.523 1.00 2.31 O ATOM 223 NE2 GLN A 14 10.018 7.347 -8.886 1.00 0.49 N ATOM 0 H GLN A 14 5.656 6.022 -11.683 1.00 0.28 H new ATOM 0 HA GLN A 14 8.145 4.445 -12.011 1.00 0.38 H new ATOM 0 HB2 GLN A 14 7.539 6.593 -10.433 1.00 0.53 H new ATOM 0 HB3 GLN A 14 7.050 5.321 -9.331 1.00 0.53 H new ATOM 0 HG2 GLN A 14 9.293 4.217 -9.610 1.00 0.95 H new ATOM 0 HG3 GLN A 14 9.782 5.488 -10.713 1.00 0.95 H new ATOM 0 HE21 GLN A 14 10.071 7.703 -9.841 1.00 0.49 H new ATOM 0 HE22 GLN A 14 10.310 7.935 -8.106 1.00 0.49 H new ATOM 232 N CYS A 15 5.638 2.913 -11.457 1.00 0.19 N ATOM 233 CA CYS A 15 4.994 1.648 -11.032 1.00 0.20 C ATOM 234 C CYS A 15 4.586 0.883 -12.274 1.00 0.23 C ATOM 235 O CYS A 15 3.953 -0.141 -12.194 1.00 0.52 O ATOM 236 CB CYS A 15 3.750 1.995 -10.213 1.00 0.34 C ATOM 237 SG CYS A 15 3.856 1.772 -8.421 1.00 0.49 S ATOM 0 H CYS A 15 5.180 3.390 -12.233 1.00 0.19 H new ATOM 0 HA CYS A 15 5.675 1.044 -10.432 1.00 0.20 H new ATOM 0 HB2 CYS A 15 3.495 3.036 -10.410 1.00 0.34 H new ATOM 0 HB3 CYS A 15 2.922 1.389 -10.581 1.00 0.34 H new ATOM 242 N LYS A 16 4.966 1.415 -13.406 1.00 0.09 N ATOM 243 CA LYS A 16 4.621 0.750 -14.674 1.00 0.11 C ATOM 244 C LYS A 16 5.712 -0.231 -15.116 1.00 0.21 C ATOM 245 O LYS A 16 5.414 -1.335 -15.526 1.00 0.32 O ATOM 246 CB LYS A 16 4.411 1.817 -15.761 1.00 0.29 C ATOM 247 CG LYS A 16 2.955 1.748 -16.237 1.00 0.31 C ATOM 248 CD LYS A 16 2.731 2.747 -17.384 1.00 0.52 C ATOM 249 CE LYS A 16 1.893 3.937 -16.895 1.00 0.82 C ATOM 250 NZ LYS A 16 1.493 4.793 -18.047 1.00 0.92 N ATOM 0 H LYS A 16 5.499 2.280 -13.497 1.00 0.09 H new ATOM 0 HA LYS A 16 3.705 0.179 -14.522 1.00 0.11 H new ATOM 0 HB2 LYS A 16 4.634 2.808 -15.366 1.00 0.29 H new ATOM 0 HB3 LYS A 16 5.091 1.646 -16.596 1.00 0.29 H new ATOM 0 HG2 LYS A 16 2.720 0.738 -16.572 1.00 0.31 H new ATOM 0 HG3 LYS A 16 2.282 1.974 -15.410 1.00 0.31 H new ATOM 0 HD2 LYS A 16 3.691 3.100 -17.762 1.00 0.52 H new ATOM 0 HD3 LYS A 16 2.225 2.253 -18.213 1.00 0.52 H new ATOM 0 HE2 LYS A 16 1.005 3.577 -16.375 1.00 0.82 H new ATOM 0 HE3 LYS A 16 2.466 4.525 -16.178 1.00 0.82 H new ATOM 0 HZ1 LYS A 16 0.927 5.595 -17.704 1.00 0.92 H new ATOM 0 HZ2 LYS A 16 2.344 5.150 -18.526 1.00 0.92 H new ATOM 0 HZ3 LYS A 16 0.929 4.232 -18.717 1.00 0.92 H new ATOM 279 N GLN A 18 7.190 -1.931 -13.593 1.00 0.81 N ATOM 280 CA GLN A 18 7.042 -3.073 -12.687 1.00 0.97 C ATOM 281 C GLN A 18 6.495 -4.252 -13.464 1.00 1.07 C ATOM 282 O GLN A 18 5.394 -4.207 -13.979 1.00 1.99 O ATOM 283 CB GLN A 18 6.025 -2.692 -11.606 1.00 1.02 C ATOM 284 CG GLN A 18 6.674 -2.777 -10.221 1.00 1.05 C ATOM 285 CD GLN A 18 7.829 -1.782 -10.140 1.00 1.44 C ATOM 286 OE1 GLN A 18 7.704 -0.638 -10.527 1.00 1.70 O ATOM 287 NE2 GLN A 18 8.967 -2.176 -9.638 1.00 1.71 N ATOM 0 HA GLN A 18 8.003 -3.333 -12.244 1.00 0.97 H new ATOM 0 HB2 GLN A 18 5.656 -1.682 -11.782 1.00 1.02 H new ATOM 0 HB3 GLN A 18 5.164 -3.358 -11.654 1.00 1.02 H new ATOM 0 HG2 GLN A 18 5.937 -2.559 -9.448 1.00 1.05 H new ATOM 0 HG3 GLN A 18 7.037 -3.788 -10.039 1.00 1.05 H new ATOM 0 HE21 GLN A 18 9.075 -3.136 -9.312 1.00 1.71 H new ATOM 0 HE22 GLN A 18 9.748 -1.524 -9.572 1.00 1.71 H new ATOM 296 N ARG A 19 7.294 -5.260 -13.559 1.00 0.48 N ATOM 297 CA ARG A 19 6.873 -6.485 -14.300 1.00 0.54 C ATOM 298 C ARG A 19 5.400 -6.804 -14.035 1.00 0.55 C ATOM 299 O ARG A 19 4.749 -7.476 -14.811 1.00 0.75 O ATOM 300 CB ARG A 19 7.726 -7.658 -13.803 1.00 0.48 C ATOM 301 CG ARG A 19 9.192 -7.385 -14.144 1.00 1.70 C ATOM 302 CD ARG A 19 10.027 -8.627 -13.825 1.00 1.50 C ATOM 303 NE ARG A 19 9.229 -9.544 -12.963 1.00 2.68 N ATOM 304 CZ ARG A 19 9.516 -9.639 -11.695 1.00 4.30 C ATOM 305 NH1 ARG A 19 10.735 -9.944 -11.344 1.00 4.14 N ATOM 306 NH2 ARG A 19 8.572 -9.437 -10.819 1.00 6.51 N ATOM 0 H ARG A 19 8.230 -5.299 -13.156 1.00 0.48 H new ATOM 0 HA ARG A 19 7.006 -6.321 -15.369 1.00 0.54 H new ATOM 0 HB2 ARG A 19 7.606 -7.782 -12.727 1.00 0.48 H new ATOM 0 HB3 ARG A 19 7.397 -8.587 -14.269 1.00 0.48 H new ATOM 0 HG2 ARG A 19 9.290 -7.128 -15.199 1.00 1.70 H new ATOM 0 HG3 ARG A 19 9.557 -6.531 -13.573 1.00 1.70 H new ATOM 0 HD2 ARG A 19 10.315 -9.133 -14.746 1.00 1.50 H new ATOM 0 HD3 ARG A 19 10.948 -8.340 -13.317 1.00 1.50 H new ATOM 0 HE ARG A 19 8.466 -10.092 -13.361 1.00 2.68 H new ATOM 0 HH11 ARG A 19 11.446 -10.104 -12.057 1.00 4.14 H new ATOM 0 HH12 ARG A 19 10.977 -10.022 -10.356 1.00 4.14 H new ATOM 0 HH21 ARG A 19 7.628 -9.209 -11.130 1.00 6.51 H new ATOM 0 HH22 ARG A 19 8.778 -9.507 -9.822 1.00 6.51 H new ATOM 320 N CYS A 20 4.913 -6.309 -12.933 1.00 0.36 N ATOM 321 CA CYS A 20 3.495 -6.548 -12.567 1.00 0.35 C ATOM 322 C CYS A 20 2.588 -5.421 -13.075 1.00 0.58 C ATOM 323 O CYS A 20 1.622 -5.066 -12.431 1.00 1.44 O ATOM 324 CB CYS A 20 3.428 -6.577 -11.040 1.00 0.12 C ATOM 325 SG CYS A 20 3.684 -4.997 -10.188 1.00 0.30 S ATOM 0 H CYS A 20 5.442 -5.746 -12.267 1.00 0.36 H new ATOM 0 HA CYS A 20 3.154 -7.481 -13.015 1.00 0.35 H new ATOM 0 HB2 CYS A 20 2.453 -6.967 -10.749 1.00 0.12 H new ATOM 0 HB3 CYS A 20 4.175 -7.284 -10.679 1.00 0.12 H new ATOM 330 N CYS A 21 2.916 -4.879 -14.217 1.00 0.38 N ATOM 331 CA CYS A 21 2.083 -3.776 -14.777 1.00 0.27 C ATOM 332 C CYS A 21 2.201 -3.741 -16.297 1.00 0.44 C ATOM 333 O CYS A 21 1.285 -4.117 -17.003 1.00 0.53 O ATOM 334 CB CYS A 21 2.604 -2.457 -14.201 1.00 0.15 C ATOM 335 SG CYS A 21 2.287 -2.168 -12.445 1.00 0.45 S ATOM 0 H CYS A 21 3.720 -5.150 -14.783 1.00 0.38 H new ATOM 0 HA CYS A 21 1.037 -3.931 -14.514 1.00 0.27 H new ATOM 0 HB2 CYS A 21 3.681 -2.413 -14.366 1.00 0.15 H new ATOM 0 HB3 CYS A 21 2.161 -1.638 -14.768 1.00 0.15 H new ATOM 340 N ALA A 22 3.329 -3.294 -16.772 1.00 0.49 N ATOM 341 CA ALA A 22 3.529 -3.227 -18.243 1.00 0.67 C ATOM 342 C ALA A 22 3.383 -4.612 -18.872 1.00 0.76 C ATOM 343 O ALA A 22 2.396 -4.922 -19.512 1.00 1.23 O ATOM 344 CB ALA A 22 4.949 -2.717 -18.508 1.00 0.75 C ATOM 0 H ALA A 22 4.116 -2.974 -16.208 1.00 0.49 H new ATOM 0 HA ALA A 22 2.781 -2.563 -18.678 1.00 0.67 H new ATOM 0 HB1 ALA A 22 5.120 -2.659 -19.583 1.00 0.75 H new ATOM 0 HB2 ALA A 22 5.068 -1.727 -18.068 1.00 0.75 H new ATOM 0 HB3 ALA A 22 5.671 -3.402 -18.062 1.00 0.75 H new