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 -120:sc= -2.12 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= -0.57 (180deg=-0.827) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -3.3! C(o=-3.3!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 1.501 -0.309 -2.991 1.00 0.79 N ATOM 28 CA ASP A 2 2.547 -0.501 -4.037 1.00 0.63 C ATOM 29 C ASP A 2 1.928 -0.697 -5.413 1.00 0.50 C ATOM 30 O ASP A 2 0.753 -0.971 -5.549 1.00 0.60 O ATOM 31 CB ASP A 2 3.398 -1.721 -3.664 1.00 0.69 C ATOM 32 CG ASP A 2 4.874 -1.319 -3.651 1.00 0.67 C ATOM 33 OD1 ASP A 2 5.294 -0.758 -4.649 1.00 0.98 O ATOM 34 OD2 ASP A 2 5.500 -1.598 -2.639 1.00 1.10 O ATOM 0 HA ASP A 2 3.169 0.393 -4.082 1.00 0.63 H new ATOM 0 HB2 ASP A 2 3.103 -2.100 -2.685 1.00 0.69 H new ATOM 0 HB3 ASP A 2 3.234 -2.526 -4.380 1.00 0.69 H new ATOM 39 N CYS A 3 2.758 -0.559 -6.406 1.00 0.34 N ATOM 40 CA CYS A 3 2.292 -0.714 -7.805 1.00 0.25 C ATOM 41 C CYS A 3 1.397 -1.925 -8.034 1.00 0.32 C ATOM 42 O CYS A 3 0.370 -1.808 -8.675 1.00 0.63 O ATOM 43 CB CYS A 3 3.524 -0.871 -8.715 1.00 0.11 C ATOM 44 SG CYS A 3 5.059 -0.081 -8.177 1.00 0.16 S ATOM 0 H CYS A 3 3.750 -0.343 -6.305 1.00 0.34 H new ATOM 0 HA CYS A 3 1.702 0.174 -8.032 1.00 0.25 H new ATOM 0 HB2 CYS A 3 3.718 -1.936 -8.839 1.00 0.11 H new ATOM 0 HB3 CYS A 3 3.269 -0.477 -9.699 1.00 0.11 H new ATOM 49 N CYS A 4 1.781 -3.051 -7.503 1.00 0.41 N ATOM 50 CA CYS A 4 0.945 -4.266 -7.710 1.00 0.45 C ATOM 51 C CYS A 4 0.194 -4.738 -6.467 1.00 0.31 C ATOM 52 O CYS A 4 -0.441 -5.773 -6.503 1.00 0.44 O ATOM 53 CB CYS A 4 1.891 -5.372 -8.155 1.00 0.63 C ATOM 54 SG CYS A 4 3.662 -5.020 -8.099 1.00 0.64 S ATOM 0 H CYS A 4 2.623 -3.183 -6.943 1.00 0.41 H new ATOM 0 HA CYS A 4 0.177 -4.022 -8.444 1.00 0.45 H new ATOM 0 HB2 CYS A 4 1.701 -6.248 -7.535 1.00 0.63 H new ATOM 0 HB3 CYS A 4 1.633 -5.645 -9.178 1.00 0.63 H new ATOM 59 N THR A 5 0.259 -4.008 -5.393 1.00 0.33 N ATOM 60 CA THR A 5 -0.482 -4.488 -4.202 1.00 0.50 C ATOM 61 C THR A 5 -1.963 -4.108 -4.363 1.00 0.48 C ATOM 62 O THR A 5 -2.256 -3.027 -4.820 1.00 0.65 O ATOM 63 CB THR A 5 0.067 -3.787 -2.954 1.00 0.88 C ATOM 64 OG1 THR A 5 1.427 -3.537 -3.243 1.00 1.01 O ATOM 65 CG2 THR A 5 0.100 -4.709 -1.720 1.00 1.08 C ATOM 0 H THR A 5 0.772 -3.133 -5.288 1.00 0.33 H new ATOM 0 HA THR A 5 -0.371 -5.568 -4.103 1.00 0.50 H new ATOM 0 HB THR A 5 -0.553 -2.917 -2.738 1.00 0.88 H new ATOM 0 HG1 THR A 5 1.991 -3.991 -2.582 1.00 1.01 H new ATOM 0 HG21 THR A 5 0.497 -4.160 -0.866 1.00 1.08 H new ATOM 0 HG22 THR A 5 -0.910 -5.050 -1.494 1.00 1.08 H new ATOM 0 HG23 THR A 5 0.736 -5.570 -1.926 1.00 1.08 H new ATOM 103 N LYS A 8 -3.891 -2.841 -7.157 1.00 1.00 N ATOM 104 CA LYS A 8 -2.612 -2.611 -7.891 1.00 0.83 C ATOM 105 C LYS A 8 -2.434 -1.122 -8.176 1.00 0.82 C ATOM 106 O LYS A 8 -3.115 -0.562 -9.015 1.00 1.94 O ATOM 107 CB LYS A 8 -2.648 -3.365 -9.227 1.00 1.00 C ATOM 108 CG LYS A 8 -2.820 -4.864 -8.965 1.00 1.03 C ATOM 109 CD LYS A 8 -2.848 -5.605 -10.305 1.00 0.94 C ATOM 110 CE LYS A 8 -2.423 -7.061 -10.090 1.00 1.22 C ATOM 111 NZ LYS A 8 -2.419 -7.798 -11.385 1.00 1.72 N ATOM 0 HA LYS A 8 -1.784 -2.969 -7.278 1.00 0.83 H new ATOM 0 HB2 LYS A 8 -3.469 -2.996 -9.842 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -1.727 -3.186 -9.783 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -2.002 -5.234 -8.347 1.00 1.03 H new ATOM 0 HG3 LYS A 8 -3.743 -5.046 -8.415 1.00 1.03 H new ATOM 0 HD2 LYS A 8 -3.849 -5.566 -10.734 1.00 0.94 H new ATOM 0 HD3 LYS A 8 -2.178 -5.120 -11.015 1.00 0.94 H new ATOM 0 HE2 LYS A 8 -1.430 -7.094 -9.642 1.00 1.22 H new ATOM 0 HE3 LYS A 8 -3.104 -7.546 -9.391 1.00 1.22 H new ATOM 0 HZ1 LYS A 8 -2.129 -8.783 -11.223 1.00 1.72 H new ATOM 0 HZ2 LYS A 8 -3.374 -7.782 -11.797 1.00 1.72 H new ATOM 0 HZ3 LYS A 8 -1.751 -7.344 -12.041 1.00 1.72 H new ATOM 125 N LYS A 9 -1.521 -0.504 -7.474 1.00 0.52 N ATOM 126 CA LYS A 9 -1.297 0.949 -7.697 1.00 0.60 C ATOM 127 C LYS A 9 -0.441 1.213 -8.929 1.00 0.54 C ATOM 128 O LYS A 9 0.342 2.141 -8.948 1.00 0.52 O ATOM 129 CB LYS A 9 -0.589 1.530 -6.465 1.00 0.62 C ATOM 130 CG LYS A 9 -0.592 3.061 -6.551 1.00 0.73 C ATOM 131 CD LYS A 9 -1.424 3.637 -5.401 1.00 0.95 C ATOM 132 CE LYS A 9 -1.316 5.167 -5.409 1.00 1.18 C ATOM 133 NZ LYS A 9 -0.882 5.659 -6.748 1.00 2.14 N ATOM 0 H LYS A 9 -0.929 -0.938 -6.766 1.00 0.52 H new ATOM 0 HA LYS A 9 -2.266 1.422 -7.857 1.00 0.60 H new ATOM 0 HB2 LYS A 9 -1.093 1.205 -5.555 1.00 0.62 H new ATOM 0 HB3 LYS A 9 0.435 1.160 -6.412 1.00 0.62 H new ATOM 0 HG2 LYS A 9 0.429 3.440 -6.501 1.00 0.73 H new ATOM 0 HG3 LYS A 9 -1.004 3.381 -7.508 1.00 0.73 H new ATOM 0 HD2 LYS A 9 -2.466 3.335 -5.505 1.00 0.95 H new ATOM 0 HD3 LYS A 9 -1.071 3.242 -4.449 1.00 0.95 H new ATOM 0 HE2 LYS A 9 -2.280 5.606 -5.150 1.00 1.18 H new ATOM 0 HE3 LYS A 9 -0.604 5.490 -4.649 1.00 1.18 H new ATOM 0 HZ1 LYS A 9 -0.977 6.694 -6.785 1.00 2.14 H new ATOM 0 HZ2 LYS A 9 0.112 5.397 -6.909 1.00 2.14 H new ATOM 0 HZ3 LYS A 9 -1.477 5.230 -7.485 1.00 2.14 H new ATOM 147 N CYS A 10 -0.589 0.398 -9.938 1.00 0.61 N ATOM 148 CA CYS A 10 0.228 0.633 -11.150 1.00 0.56 C ATOM 149 C CYS A 10 -0.359 1.772 -11.966 1.00 0.60 C ATOM 150 O CYS A 10 -0.410 1.722 -13.178 1.00 0.92 O ATOM 151 CB CYS A 10 0.265 -0.629 -12.009 1.00 0.60 C ATOM 152 SG CYS A 10 1.003 -2.110 -11.280 1.00 0.70 S ATOM 0 H CYS A 10 -1.224 -0.399 -9.973 1.00 0.61 H new ATOM 0 HA CYS A 10 1.240 0.894 -10.839 1.00 0.56 H new ATOM 0 HB2 CYS A 10 -0.758 -0.870 -12.298 1.00 0.60 H new ATOM 0 HB3 CYS A 10 0.809 -0.397 -12.925 1.00 0.60 H new ATOM 157 N LYS A 11 -0.815 2.770 -11.269 1.00 0.80 N ATOM 158 CA LYS A 11 -1.408 3.940 -11.955 1.00 0.81 C ATOM 159 C LYS A 11 -0.375 5.053 -12.003 1.00 0.62 C ATOM 160 O LYS A 11 -0.706 6.217 -12.121 1.00 0.55 O ATOM 161 CB LYS A 11 -2.606 4.419 -11.126 1.00 1.04 C ATOM 162 CG LYS A 11 -3.668 5.024 -12.048 1.00 1.22 C ATOM 163 CD LYS A 11 -4.645 3.929 -12.483 1.00 1.29 C ATOM 164 CE LYS A 11 -5.357 4.373 -13.761 1.00 1.05 C ATOM 165 NZ LYS A 11 -6.754 3.856 -13.787 1.00 1.75 N ATOM 0 H LYS A 11 -0.801 2.824 -10.251 1.00 0.80 H new ATOM 0 HA LYS A 11 -1.719 3.675 -12.966 1.00 0.81 H new ATOM 0 HB2 LYS A 11 -3.030 3.585 -10.567 1.00 1.04 H new ATOM 0 HB3 LYS A 11 -2.281 5.160 -10.395 1.00 1.04 H new ATOM 0 HG2 LYS A 11 -4.203 5.820 -11.531 1.00 1.22 H new ATOM 0 HG3 LYS A 11 -3.195 5.473 -12.921 1.00 1.22 H new ATOM 0 HD2 LYS A 11 -4.110 2.995 -12.655 1.00 1.29 H new ATOM 0 HD3 LYS A 11 -5.372 3.739 -11.694 1.00 1.29 H new ATOM 0 HE2 LYS A 11 -5.365 5.461 -13.821 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -4.812 4.010 -14.633 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -7.223 4.167 -14.662 1.00 1.75 H new ATOM 0 HZ2 LYS A 11 -6.740 2.817 -13.752 1.00 1.75 H new ATOM 0 HZ3 LYS A 11 -7.275 4.223 -12.965 1.00 1.75 H new ATOM 179 N ASP A 12 0.869 4.659 -11.911 1.00 0.55 N ATOM 180 CA ASP A 12 1.971 5.670 -11.945 1.00 0.38 C ATOM 181 C ASP A 12 3.105 5.234 -12.871 1.00 0.24 C ATOM 182 O ASP A 12 3.456 4.072 -12.927 1.00 0.44 O ATOM 183 CB ASP A 12 2.528 5.809 -10.522 1.00 0.48 C ATOM 184 CG ASP A 12 1.923 7.046 -9.855 1.00 0.41 C ATOM 185 OD1 ASP A 12 2.350 8.126 -10.231 1.00 0.39 O ATOM 186 OD2 ASP A 12 1.070 6.842 -9.006 1.00 0.95 O ATOM 0 H ASP A 12 1.169 3.689 -11.814 1.00 0.55 H new ATOM 0 HA ASP A 12 1.572 6.613 -12.318 1.00 0.38 H new ATOM 0 HB2 ASP A 12 2.294 4.918 -9.940 1.00 0.48 H new ATOM 0 HB3 ASP A 12 3.614 5.894 -10.552 1.00 0.48 H new ATOM 191 N ARG A 13 3.652 6.180 -13.585 1.00 0.14 N ATOM 192 CA ARG A 13 4.764 5.842 -14.514 1.00 0.32 C ATOM 193 C ARG A 13 5.916 5.174 -13.768 1.00 0.35 C ATOM 194 O ARG A 13 6.667 4.412 -14.338 1.00 0.42 O ATOM 195 CB ARG A 13 5.276 7.138 -15.156 1.00 0.45 C ATOM 196 CG ARG A 13 5.798 8.073 -14.062 1.00 0.50 C ATOM 197 CD ARG A 13 5.556 9.522 -14.489 1.00 0.65 C ATOM 198 NE ARG A 13 6.076 10.429 -13.428 1.00 1.94 N ATOM 199 CZ ARG A 13 7.000 11.300 -13.725 1.00 1.75 C ATOM 200 NH1 ARG A 13 6.688 12.321 -14.477 1.00 1.44 N ATOM 201 NH2 ARG A 13 8.209 11.115 -13.268 1.00 1.86 N ATOM 0 H ARG A 13 3.379 7.163 -13.565 1.00 0.14 H new ATOM 0 HA ARG A 13 4.392 5.151 -15.271 1.00 0.32 H new ATOM 0 HB2 ARG A 13 6.070 6.915 -15.869 1.00 0.45 H new ATOM 0 HB3 ARG A 13 4.474 7.623 -15.713 1.00 0.45 H new ATOM 0 HG2 ARG A 13 5.291 7.869 -13.119 1.00 0.50 H new ATOM 0 HG3 ARG A 13 6.862 7.902 -13.896 1.00 0.50 H new ATOM 0 HD2 ARG A 13 6.055 9.725 -15.436 1.00 0.65 H new ATOM 0 HD3 ARG A 13 4.492 9.696 -14.646 1.00 0.65 H new ATOM 0 HE ARG A 13 5.712 10.369 -12.477 1.00 1.94 H new ATOM 0 HH11 ARG A 13 5.734 12.428 -14.822 1.00 1.44 H new ATOM 0 HH12 ARG A 13 7.398 13.012 -14.719 1.00 1.44 H new ATOM 0 HH21 ARG A 13 8.417 10.301 -12.690 1.00 1.86 H new ATOM 0 HH22 ARG A 13 8.946 11.785 -13.489 1.00 1.86 H new ATOM 215 N GLN A 14 6.045 5.490 -12.508 1.00 0.32 N ATOM 216 CA GLN A 14 7.140 4.880 -11.709 1.00 0.41 C ATOM 217 C GLN A 14 6.633 3.637 -10.991 1.00 0.26 C ATOM 218 O GLN A 14 7.131 3.259 -9.948 1.00 0.29 O ATOM 219 CB GLN A 14 7.589 5.900 -10.661 1.00 0.55 C ATOM 220 CG GLN A 14 9.119 5.921 -10.591 1.00 0.68 C ATOM 221 CD GLN A 14 9.566 7.032 -9.641 1.00 0.87 C ATOM 222 OE1 GLN A 14 10.030 6.780 -8.547 1.00 1.98 O ATOM 223 NE2 GLN A 14 9.445 8.273 -10.021 1.00 1.61 N ATOM 0 H GLN A 14 5.443 6.140 -12.002 1.00 0.32 H new ATOM 0 HA GLN A 14 7.964 4.603 -12.366 1.00 0.41 H new ATOM 0 HB2 GLN A 14 7.212 6.890 -10.917 1.00 0.55 H new ATOM 0 HB3 GLN A 14 7.173 5.643 -9.687 1.00 0.55 H new ATOM 0 HG2 GLN A 14 9.492 4.958 -10.243 1.00 0.68 H new ATOM 0 HG3 GLN A 14 9.538 6.085 -11.584 1.00 0.68 H new ATOM 0 HE21 GLN A 14 9.056 8.490 -10.939 1.00 1.61 H new ATOM 0 HE22 GLN A 14 9.739 9.027 -9.401 1.00 1.61 H new ATOM 232 N CYS A 15 5.644 3.031 -11.571 1.00 0.14 N ATOM 233 CA CYS A 15 5.057 1.812 -10.977 1.00 0.03 C ATOM 234 C CYS A 15 4.283 1.086 -12.066 1.00 0.26 C ATOM 235 O CYS A 15 3.313 0.405 -11.816 1.00 0.44 O ATOM 236 CB CYS A 15 4.114 2.263 -9.852 1.00 0.24 C ATOM 237 SG CYS A 15 4.613 1.890 -8.152 1.00 0.33 S ATOM 0 H CYS A 15 5.212 3.334 -12.444 1.00 0.14 H new ATOM 0 HA CYS A 15 5.816 1.142 -10.574 1.00 0.03 H new ATOM 0 HB2 CYS A 15 3.981 3.342 -9.936 1.00 0.24 H new ATOM 0 HB3 CYS A 15 3.139 1.807 -10.025 1.00 0.24 H new ATOM 242 N LYS A 16 4.739 1.293 -13.273 1.00 0.34 N ATOM 243 CA LYS A 16 4.087 0.650 -14.442 1.00 0.53 C ATOM 244 C LYS A 16 5.042 -0.202 -15.307 1.00 0.60 C ATOM 245 O LYS A 16 4.641 -1.225 -15.824 1.00 0.68 O ATOM 246 CB LYS A 16 3.504 1.757 -15.330 1.00 0.75 C ATOM 247 CG LYS A 16 1.977 1.683 -15.299 1.00 1.05 C ATOM 248 CD LYS A 16 1.404 2.845 -16.122 1.00 1.31 C ATOM 249 CE LYS A 16 0.711 3.846 -15.193 1.00 1.35 C ATOM 250 NZ LYS A 16 0.452 5.126 -15.912 1.00 1.53 N ATOM 0 H LYS A 16 5.540 1.884 -13.496 1.00 0.34 H new ATOM 0 HA LYS A 16 3.328 -0.026 -14.048 1.00 0.53 H new ATOM 0 HB2 LYS A 16 3.839 2.733 -14.980 1.00 0.75 H new ATOM 0 HB3 LYS A 16 3.864 1.645 -16.353 1.00 0.75 H new ATOM 0 HG2 LYS A 16 1.638 0.730 -15.706 1.00 1.05 H new ATOM 0 HG3 LYS A 16 1.618 1.737 -14.271 1.00 1.05 H new ATOM 0 HD2 LYS A 16 2.203 3.340 -16.674 1.00 1.31 H new ATOM 0 HD3 LYS A 16 0.695 2.466 -16.858 1.00 1.31 H new ATOM 0 HE2 LYS A 16 -0.228 3.427 -14.832 1.00 1.35 H new ATOM 0 HE3 LYS A 16 1.334 4.032 -14.318 1.00 1.35 H new ATOM 0 HZ1 LYS A 16 -0.018 5.796 -15.270 1.00 1.53 H new ATOM 0 HZ2 LYS A 16 1.354 5.531 -16.235 1.00 1.53 H new ATOM 0 HZ3 LYS A 16 -0.160 4.945 -16.733 1.00 1.53 H new ATOM 279 N GLN A 18 7.225 -2.160 -14.479 1.00 0.13 N ATOM 280 CA GLN A 18 7.745 -3.369 -13.814 1.00 0.42 C ATOM 281 C GLN A 18 7.219 -4.598 -14.512 1.00 0.28 C ATOM 282 O GLN A 18 6.718 -4.545 -15.616 1.00 0.18 O ATOM 283 CB GLN A 18 7.304 -3.435 -12.329 1.00 0.84 C ATOM 284 CG GLN A 18 6.667 -2.130 -11.867 1.00 1.11 C ATOM 285 CD GLN A 18 6.871 -1.994 -10.359 1.00 1.76 C ATOM 286 OE1 GLN A 18 7.027 -0.908 -9.838 1.00 2.48 O ATOM 287 NE2 GLN A 18 6.878 -3.071 -9.622 1.00 3.31 N ATOM 0 HA GLN A 18 8.833 -3.328 -13.862 1.00 0.42 H new ATOM 0 HB2 GLN A 18 6.595 -4.252 -12.197 1.00 0.84 H new ATOM 0 HB3 GLN A 18 8.168 -3.659 -11.703 1.00 0.84 H new ATOM 0 HG2 GLN A 18 7.117 -1.285 -12.387 1.00 1.11 H new ATOM 0 HG3 GLN A 18 5.604 -2.122 -12.107 1.00 1.11 H new ATOM 0 HE21 GLN A 18 6.747 -3.986 -10.054 1.00 3.31 H new ATOM 0 HE22 GLN A 18 7.014 -2.998 -8.614 1.00 3.31 H new ATOM 296 N ARG A 19 7.363 -5.672 -13.837 1.00 0.30 N ATOM 297 CA ARG A 19 6.897 -6.972 -14.381 1.00 0.17 C ATOM 298 C ARG A 19 5.549 -7.348 -13.779 1.00 0.24 C ATOM 299 O ARG A 19 4.879 -8.244 -14.256 1.00 0.34 O ATOM 300 CB ARG A 19 7.917 -8.056 -14.013 1.00 0.43 C ATOM 301 CG ARG A 19 8.717 -7.600 -12.793 1.00 2.32 C ATOM 302 CD ARG A 19 9.492 -8.790 -12.217 1.00 2.25 C ATOM 303 NE ARG A 19 9.544 -9.881 -13.232 1.00 2.23 N ATOM 304 CZ ARG A 19 10.701 -10.299 -13.665 1.00 1.95 C ATOM 305 NH1 ARG A 19 11.690 -10.404 -12.822 1.00 2.65 N ATOM 306 NH2 ARG A 19 10.829 -10.609 -14.927 1.00 1.81 N ATOM 0 H ARG A 19 7.790 -5.721 -12.912 1.00 0.30 H new ATOM 0 HA ARG A 19 6.795 -6.888 -15.463 1.00 0.17 H new ATOM 0 HB2 ARG A 19 7.406 -8.995 -13.798 1.00 0.43 H new ATOM 0 HB3 ARG A 19 8.586 -8.242 -14.853 1.00 0.43 H new ATOM 0 HG2 ARG A 19 9.407 -6.804 -13.074 1.00 2.32 H new ATOM 0 HG3 ARG A 19 8.047 -7.189 -12.038 1.00 2.32 H new ATOM 0 HD2 ARG A 19 10.502 -8.483 -11.944 1.00 2.25 H new ATOM 0 HD3 ARG A 19 9.010 -9.147 -11.307 1.00 2.25 H new ATOM 0 HE ARG A 19 8.682 -10.297 -13.585 1.00 2.23 H new ATOM 0 HH11 ARG A 19 11.552 -10.161 -11.841 1.00 2.65 H new ATOM 0 HH12 ARG A 19 12.602 -10.729 -13.143 1.00 2.65 H new ATOM 0 HH21 ARG A 19 10.031 -10.522 -15.557 1.00 1.81 H new ATOM 0 HH22 ARG A 19 11.727 -10.938 -15.283 1.00 1.81 H new ATOM 320 N CYS A 20 5.173 -6.651 -12.739 1.00 0.39 N ATOM 321 CA CYS A 20 3.872 -6.956 -12.091 1.00 0.64 C ATOM 322 C CYS A 20 2.746 -6.079 -12.642 1.00 0.71 C ATOM 323 O CYS A 20 1.587 -6.326 -12.371 1.00 1.02 O ATOM 324 CB CYS A 20 4.023 -6.700 -10.587 1.00 0.85 C ATOM 325 SG CYS A 20 4.205 -4.982 -10.045 1.00 0.67 S ATOM 0 H CYS A 20 5.707 -5.892 -12.316 1.00 0.39 H new ATOM 0 HA CYS A 20 3.610 -7.994 -12.294 1.00 0.64 H new ATOM 0 HB2 CYS A 20 3.151 -7.120 -10.085 1.00 0.85 H new ATOM 0 HB3 CYS A 20 4.892 -7.257 -10.237 1.00 0.85 H new ATOM 330 N CYS A 21 3.108 -5.081 -13.407 1.00 0.50 N ATOM 331 CA CYS A 21 2.069 -4.178 -13.986 1.00 0.70 C ATOM 332 C CYS A 21 1.869 -4.459 -15.476 1.00 0.92 C ATOM 333 O CYS A 21 0.850 -4.985 -15.875 1.00 1.22 O ATOM 334 CB CYS A 21 2.535 -2.730 -13.798 1.00 0.49 C ATOM 335 SG CYS A 21 2.846 -2.197 -12.100 1.00 0.36 S ATOM 0 H CYS A 21 4.071 -4.854 -13.654 1.00 0.50 H new ATOM 0 HA CYS A 21 1.119 -4.349 -13.479 1.00 0.70 H new ATOM 0 HB2 CYS A 21 3.450 -2.589 -14.373 1.00 0.49 H new ATOM 0 HB3 CYS A 21 1.782 -2.071 -14.230 1.00 0.49 H new ATOM 340 N ALA A 22 2.841 -4.106 -16.271 1.00 0.89 N ATOM 341 CA ALA A 22 2.709 -4.353 -17.733 1.00 1.25 C ATOM 342 C ALA A 22 2.576 -5.848 -18.018 1.00 1.29 C ATOM 343 O ALA A 22 2.649 -6.674 -17.130 1.00 2.94 O ATOM 344 CB ALA A 22 3.969 -3.828 -18.431 1.00 1.33 C ATOM 0 H ALA A 22 3.711 -3.662 -15.976 1.00 0.89 H new ATOM 0 HA ALA A 22 1.818 -3.844 -18.101 1.00 1.25 H new ATOM 0 HB1 ALA A 22 3.889 -4.001 -19.504 1.00 1.33 H new ATOM 0 HB2 ALA A 22 4.071 -2.759 -18.242 1.00 1.33 H new ATOM 0 HB3 ALA A 22 4.844 -4.350 -18.043 1.00 1.33 H new