USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=1 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 180:sc= 0.019 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -2.82! K(o=-2.8!,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -3.06! C(o=-3.1!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 0.079 0.363 -3.714 1.00 1.13 N ATOM 28 CA ASP A 2 1.317 -0.172 -4.343 1.00 0.77 C ATOM 29 C ASP A 2 1.083 -0.484 -5.809 1.00 0.51 C ATOM 30 O ASP A 2 -0.024 -0.763 -6.227 1.00 0.46 O ATOM 31 CB ASP A 2 1.724 -1.447 -3.606 1.00 1.12 C ATOM 32 CG ASP A 2 2.782 -1.103 -2.554 1.00 1.87 C ATOM 33 OD1 ASP A 2 2.372 -0.590 -1.525 1.00 2.48 O ATOM 34 OD2 ASP A 2 3.936 -1.375 -2.838 1.00 2.10 O ATOM 0 HA ASP A 2 2.107 0.575 -4.276 1.00 0.77 H new ATOM 0 HB2 ASP A 2 0.854 -1.900 -3.130 1.00 1.12 H new ATOM 0 HB3 ASP A 2 2.119 -2.179 -4.311 1.00 1.12 H new ATOM 39 N CYS A 3 2.141 -0.427 -6.565 1.00 0.41 N ATOM 40 CA CYS A 3 2.018 -0.708 -8.013 1.00 0.16 C ATOM 41 C CYS A 3 1.184 -1.944 -8.307 1.00 0.10 C ATOM 42 O CYS A 3 0.464 -1.966 -9.286 1.00 0.07 O ATOM 43 CB CYS A 3 3.416 -0.952 -8.604 1.00 0.19 C ATOM 44 SG CYS A 3 4.786 0.048 -7.970 1.00 0.25 S ATOM 0 H CYS A 3 3.081 -0.199 -6.241 1.00 0.41 H new ATOM 0 HA CYS A 3 1.527 0.158 -8.456 1.00 0.16 H new ATOM 0 HB2 CYS A 3 3.667 -2.001 -8.449 1.00 0.19 H new ATOM 0 HB3 CYS A 3 3.357 -0.795 -9.681 1.00 0.19 H new ATOM 49 N CYS A 4 1.288 -2.955 -7.480 1.00 0.12 N ATOM 50 CA CYS A 4 0.481 -4.170 -7.765 1.00 0.09 C ATOM 51 C CYS A 4 -0.060 -4.854 -6.515 1.00 0.08 C ATOM 52 O CYS A 4 -0.862 -5.761 -6.624 1.00 0.07 O ATOM 53 CB CYS A 4 1.379 -5.149 -8.514 1.00 0.08 C ATOM 54 SG CYS A 4 3.152 -4.808 -8.566 1.00 0.13 S ATOM 0 H CYS A 4 1.877 -2.990 -6.648 1.00 0.12 H new ATOM 0 HA CYS A 4 -0.388 -3.864 -8.348 1.00 0.09 H new ATOM 0 HB2 CYS A 4 1.242 -6.135 -8.069 1.00 0.08 H new ATOM 0 HB3 CYS A 4 1.021 -5.211 -9.542 1.00 0.08 H new ATOM 59 N THR A 5 0.369 -4.457 -5.351 1.00 0.17 N ATOM 60 CA THR A 5 -0.188 -5.147 -4.163 1.00 0.24 C ATOM 61 C THR A 5 -1.589 -4.572 -3.914 1.00 0.27 C ATOM 62 O THR A 5 -1.781 -3.380 -4.041 1.00 0.33 O ATOM 63 CB THR A 5 0.681 -4.858 -2.928 1.00 0.36 C ATOM 64 OG1 THR A 5 1.995 -4.661 -3.422 1.00 0.27 O ATOM 65 CG2 THR A 5 0.798 -6.074 -1.988 1.00 0.48 C ATOM 0 H THR A 5 1.050 -3.718 -5.175 1.00 0.17 H new ATOM 0 HA THR A 5 -0.217 -6.223 -4.335 1.00 0.24 H new ATOM 0 HB THR A 5 0.243 -4.020 -2.386 1.00 0.36 H new ATOM 0 HG1 THR A 5 2.600 -4.469 -2.675 1.00 0.27 H new ATOM 0 HG21 THR A 5 1.422 -5.814 -1.133 1.00 0.48 H new ATOM 0 HG22 THR A 5 -0.194 -6.361 -1.639 1.00 0.48 H new ATOM 0 HG23 THR A 5 1.249 -6.908 -2.526 1.00 0.48 H new ATOM 103 N LYS A 8 -3.944 -2.423 -6.028 1.00 0.25 N ATOM 104 CA LYS A 8 -2.866 -2.226 -7.045 1.00 0.19 C ATOM 105 C LYS A 8 -2.705 -0.749 -7.393 1.00 0.15 C ATOM 106 O LYS A 8 -3.465 0.082 -6.936 1.00 0.35 O ATOM 107 CB LYS A 8 -3.253 -2.981 -8.324 1.00 0.19 C ATOM 108 CG LYS A 8 -3.466 -4.456 -7.985 1.00 0.25 C ATOM 109 CD LYS A 8 -3.043 -5.328 -9.175 1.00 0.25 C ATOM 110 CE LYS A 8 -3.154 -6.805 -8.788 1.00 0.30 C ATOM 111 NZ LYS A 8 -4.388 -7.405 -9.370 1.00 1.14 N ATOM 0 HA LYS A 8 -1.928 -2.598 -6.633 1.00 0.19 H new ATOM 0 HB2 LYS A 8 -4.162 -2.558 -8.751 1.00 0.19 H new ATOM 0 HB3 LYS A 8 -2.470 -2.876 -9.075 1.00 0.19 H new ATOM 0 HG2 LYS A 8 -2.886 -4.723 -7.102 1.00 0.25 H new ATOM 0 HG3 LYS A 8 -4.514 -4.636 -7.745 1.00 0.25 H new ATOM 0 HD2 LYS A 8 -3.676 -5.118 -10.037 1.00 0.25 H new ATOM 0 HD3 LYS A 8 -2.019 -5.093 -9.467 1.00 0.25 H new ATOM 0 HE2 LYS A 8 -2.277 -7.347 -9.142 1.00 0.30 H new ATOM 0 HE3 LYS A 8 -3.172 -6.902 -7.703 1.00 0.30 H new ATOM 0 HZ1 LYS A 8 -4.448 -8.407 -9.098 1.00 1.14 H new ATOM 0 HZ2 LYS A 8 -5.223 -6.898 -9.012 1.00 1.14 H new ATOM 0 HZ3 LYS A 8 -4.355 -7.329 -10.407 1.00 1.14 H new ATOM 125 N LYS A 9 -1.716 -0.445 -8.194 1.00 0.25 N ATOM 126 CA LYS A 9 -1.506 0.977 -8.571 1.00 0.31 C ATOM 127 C LYS A 9 -0.519 1.127 -9.721 1.00 0.28 C ATOM 128 O LYS A 9 0.374 1.949 -9.662 1.00 0.32 O ATOM 129 CB LYS A 9 -0.953 1.735 -7.358 1.00 0.38 C ATOM 130 CG LYS A 9 -0.938 3.237 -7.656 1.00 0.45 C ATOM 131 CD LYS A 9 -1.738 3.979 -6.580 1.00 0.39 C ATOM 132 CE LYS A 9 -3.208 3.544 -6.640 1.00 2.22 C ATOM 133 NZ LYS A 9 -4.107 4.718 -6.467 1.00 2.36 N ATOM 0 H LYS A 9 -1.056 -1.111 -8.596 1.00 0.25 H new ATOM 0 HA LYS A 9 -2.467 1.380 -8.892 1.00 0.31 H new ATOM 0 HB2 LYS A 9 -1.567 1.534 -6.480 1.00 0.38 H new ATOM 0 HB3 LYS A 9 0.055 1.389 -7.129 1.00 0.38 H new ATOM 0 HG2 LYS A 9 0.088 3.604 -7.679 1.00 0.45 H new ATOM 0 HG3 LYS A 9 -1.367 3.428 -8.640 1.00 0.45 H new ATOM 0 HD2 LYS A 9 -1.325 3.766 -5.594 1.00 0.39 H new ATOM 0 HD3 LYS A 9 -1.660 5.056 -6.732 1.00 0.39 H new ATOM 0 HE2 LYS A 9 -3.412 3.060 -7.595 1.00 2.22 H new ATOM 0 HE3 LYS A 9 -3.408 2.808 -5.861 1.00 2.22 H new ATOM 0 HZ1 LYS A 9 -5.098 4.406 -6.510 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.924 5.162 -5.545 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.928 5.407 -7.225 1.00 2.36 H new ATOM 147 N CYS A 10 -0.685 0.343 -10.751 1.00 0.23 N ATOM 148 CA CYS A 10 0.263 0.471 -11.885 1.00 0.21 C ATOM 149 C CYS A 10 -0.090 1.703 -12.702 1.00 0.21 C ATOM 150 O CYS A 10 0.477 1.951 -13.748 1.00 0.20 O ATOM 151 CB CYS A 10 0.167 -0.757 -12.790 1.00 0.22 C ATOM 152 SG CYS A 10 0.919 -2.294 -12.197 1.00 0.30 S ATOM 0 H CYS A 10 -1.416 -0.361 -10.854 1.00 0.23 H new ATOM 0 HA CYS A 10 1.275 0.557 -11.489 1.00 0.21 H new ATOM 0 HB2 CYS A 10 -0.888 -0.951 -12.982 1.00 0.22 H new ATOM 0 HB3 CYS A 10 0.625 -0.506 -13.747 1.00 0.22 H new ATOM 157 N LYS A 11 -1.032 2.447 -12.199 1.00 0.23 N ATOM 158 CA LYS A 11 -1.465 3.676 -12.901 1.00 0.20 C ATOM 159 C LYS A 11 -0.467 4.801 -12.662 1.00 0.13 C ATOM 160 O LYS A 11 -0.811 5.964 -12.738 1.00 0.16 O ATOM 161 CB LYS A 11 -2.810 4.096 -12.307 1.00 0.23 C ATOM 162 CG LYS A 11 -3.781 4.452 -13.432 1.00 0.33 C ATOM 163 CD LYS A 11 -5.148 4.759 -12.820 1.00 0.42 C ATOM 164 CE LYS A 11 -6.088 5.269 -13.912 1.00 0.42 C ATOM 165 NZ LYS A 11 -7.458 4.714 -13.713 1.00 1.34 N ATOM 0 H LYS A 11 -1.522 2.252 -11.326 1.00 0.23 H new ATOM 0 HA LYS A 11 -1.537 3.484 -13.972 1.00 0.20 H new ATOM 0 HB2 LYS A 11 -3.220 3.287 -11.702 1.00 0.23 H new ATOM 0 HB3 LYS A 11 -2.675 4.952 -11.646 1.00 0.23 H new ATOM 0 HG2 LYS A 11 -3.414 5.314 -13.989 1.00 0.33 H new ATOM 0 HG3 LYS A 11 -3.860 3.626 -14.139 1.00 0.33 H new ATOM 0 HD2 LYS A 11 -5.562 3.863 -12.358 1.00 0.42 H new ATOM 0 HD3 LYS A 11 -5.047 5.506 -12.033 1.00 0.42 H new ATOM 0 HE2 LYS A 11 -6.123 6.358 -13.893 1.00 0.42 H new ATOM 0 HE3 LYS A 11 -5.709 4.980 -14.892 1.00 0.42 H new ATOM 0 HZ1 LYS A 11 -8.088 5.068 -14.461 1.00 1.34 H new ATOM 0 HZ2 LYS A 11 -7.421 3.675 -13.754 1.00 1.34 H new ATOM 0 HZ3 LYS A 11 -7.822 5.011 -12.785 1.00 1.34 H new ATOM 179 N ASP A 12 0.751 4.422 -12.380 1.00 0.11 N ATOM 180 CA ASP A 12 1.805 5.451 -12.125 1.00 0.17 C ATOM 181 C ASP A 12 3.068 5.171 -12.938 1.00 0.16 C ATOM 182 O ASP A 12 3.299 4.059 -13.364 1.00 0.04 O ATOM 183 CB ASP A 12 2.161 5.417 -10.632 1.00 0.23 C ATOM 184 CG ASP A 12 1.622 6.679 -9.950 1.00 0.33 C ATOM 185 OD1 ASP A 12 2.338 7.666 -9.996 1.00 0.27 O ATOM 186 OD2 ASP A 12 0.527 6.582 -9.420 1.00 0.51 O ATOM 0 H ASP A 12 1.062 3.453 -12.315 1.00 0.11 H new ATOM 0 HA ASP A 12 1.419 6.427 -12.420 1.00 0.17 H new ATOM 0 HB2 ASP A 12 1.735 4.529 -10.166 1.00 0.23 H new ATOM 0 HB3 ASP A 12 3.242 5.356 -10.506 1.00 0.23 H new ATOM 191 N ARG A 13 3.858 6.193 -13.137 1.00 0.38 N ATOM 192 CA ARG A 13 5.113 6.013 -13.919 1.00 0.42 C ATOM 193 C ARG A 13 6.118 5.150 -13.160 1.00 0.34 C ATOM 194 O ARG A 13 6.707 4.250 -13.716 1.00 0.39 O ATOM 195 CB ARG A 13 5.738 7.389 -14.154 1.00 0.70 C ATOM 196 CG ARG A 13 7.047 7.207 -14.921 1.00 1.89 C ATOM 197 CD ARG A 13 7.322 8.461 -15.748 1.00 2.62 C ATOM 198 NE ARG A 13 8.771 8.499 -16.088 1.00 2.88 N ATOM 199 CZ ARG A 13 9.462 9.568 -15.815 1.00 2.64 C ATOM 200 NH1 ARG A 13 9.695 9.868 -14.566 1.00 1.59 N ATOM 201 NH2 ARG A 13 9.900 10.303 -16.801 1.00 3.70 N ATOM 0 H ARG A 13 3.689 7.138 -12.794 1.00 0.38 H new ATOM 0 HA ARG A 13 4.870 5.520 -14.860 1.00 0.42 H new ATOM 0 HB2 ARG A 13 5.054 8.023 -14.718 1.00 0.70 H new ATOM 0 HB3 ARG A 13 5.923 7.887 -13.203 1.00 0.70 H new ATOM 0 HG2 ARG A 13 7.868 7.028 -14.226 1.00 1.89 H new ATOM 0 HG3 ARG A 13 6.983 6.335 -15.571 1.00 1.89 H new ATOM 0 HD2 ARG A 13 6.720 8.454 -16.657 1.00 2.62 H new ATOM 0 HD3 ARG A 13 7.042 9.353 -15.187 1.00 2.62 H new ATOM 0 HE ARG A 13 9.218 7.696 -16.530 1.00 2.88 H new ATOM 0 HH11 ARG A 13 9.337 9.269 -13.822 1.00 1.59 H new ATOM 0 HH12 ARG A 13 10.235 10.702 -14.334 1.00 1.59 H new ATOM 0 HH21 ARG A 13 9.699 10.036 -17.765 1.00 3.70 H new ATOM 0 HH22 ARG A 13 10.443 11.144 -16.608 1.00 3.70 H new ATOM 215 N GLN A 14 6.306 5.450 -11.909 1.00 0.40 N ATOM 216 CA GLN A 14 7.270 4.650 -11.108 1.00 0.43 C ATOM 217 C GLN A 14 6.616 3.366 -10.633 1.00 0.34 C ATOM 218 O GLN A 14 6.926 2.855 -9.574 1.00 0.41 O ATOM 219 CB GLN A 14 7.658 5.468 -9.881 1.00 0.64 C ATOM 220 CG GLN A 14 9.093 5.127 -9.478 1.00 1.19 C ATOM 221 CD GLN A 14 10.066 5.857 -10.407 1.00 2.22 C ATOM 222 OE1 GLN A 14 11.254 5.915 -10.160 1.00 3.97 O ATOM 223 NE2 GLN A 14 9.603 6.426 -11.486 1.00 3.08 N ATOM 0 H GLN A 14 5.839 6.207 -11.409 1.00 0.40 H new ATOM 0 HA GLN A 14 8.140 4.409 -11.719 1.00 0.43 H new ATOM 0 HB2 GLN A 14 7.572 6.533 -10.098 1.00 0.64 H new ATOM 0 HB3 GLN A 14 6.977 5.255 -9.057 1.00 0.64 H new ATOM 0 HG2 GLN A 14 9.272 5.419 -8.443 1.00 1.19 H new ATOM 0 HG3 GLN A 14 9.254 4.051 -9.537 1.00 1.19 H new ATOM 0 HE21 GLN A 14 8.606 6.381 -11.699 1.00 3.08 H new ATOM 0 HE22 GLN A 14 10.238 6.916 -12.117 1.00 3.08 H new ATOM 232 N CYS A 15 5.726 2.866 -11.431 1.00 0.24 N ATOM 233 CA CYS A 15 5.026 1.621 -11.064 1.00 0.22 C ATOM 234 C CYS A 15 4.461 0.973 -12.320 1.00 0.18 C ATOM 235 O CYS A 15 3.532 0.198 -12.256 1.00 0.23 O ATOM 236 CB CYS A 15 3.886 2.008 -10.113 1.00 0.21 C ATOM 237 SG CYS A 15 4.228 1.957 -8.334 1.00 0.13 S ATOM 0 H CYS A 15 5.453 3.271 -12.327 1.00 0.24 H new ATOM 0 HA CYS A 15 5.701 0.913 -10.584 1.00 0.22 H new ATOM 0 HB2 CYS A 15 3.566 3.019 -10.365 1.00 0.21 H new ATOM 0 HB3 CYS A 15 3.042 1.347 -10.313 1.00 0.21 H new ATOM 242 N LYS A 16 5.037 1.334 -13.443 1.00 0.15 N ATOM 243 CA LYS A 16 4.579 0.771 -14.740 1.00 0.14 C ATOM 244 C LYS A 16 5.645 -0.111 -15.419 1.00 0.16 C ATOM 245 O LYS A 16 5.321 -1.137 -15.980 1.00 0.22 O ATOM 246 CB LYS A 16 4.222 1.927 -15.685 1.00 0.10 C ATOM 247 CG LYS A 16 2.824 1.691 -16.265 1.00 0.25 C ATOM 248 CD LYS A 16 2.423 2.899 -17.113 1.00 0.15 C ATOM 249 CE LYS A 16 1.473 3.788 -16.306 1.00 0.24 C ATOM 250 NZ LYS A 16 1.405 5.154 -16.899 1.00 0.74 N ATOM 0 H LYS A 16 5.808 1.998 -13.510 1.00 0.15 H new ATOM 0 HA LYS A 16 3.714 0.140 -14.533 1.00 0.14 H new ATOM 0 HB2 LYS A 16 4.250 2.874 -15.147 1.00 0.10 H new ATOM 0 HB3 LYS A 16 4.955 1.995 -16.489 1.00 0.10 H new ATOM 0 HG2 LYS A 16 2.817 0.786 -16.873 1.00 0.25 H new ATOM 0 HG3 LYS A 16 2.104 1.541 -15.461 1.00 0.25 H new ATOM 0 HD2 LYS A 16 3.309 3.464 -17.405 1.00 0.15 H new ATOM 0 HD3 LYS A 16 1.939 2.569 -18.032 1.00 0.15 H new ATOM 0 HE2 LYS A 16 0.478 3.344 -16.287 1.00 0.24 H new ATOM 0 HE3 LYS A 16 1.814 3.850 -15.273 1.00 0.24 H new ATOM 0 HZ1 LYS A 16 0.756 5.744 -16.339 1.00 0.74 H new ATOM 0 HZ2 LYS A 16 2.353 5.582 -16.895 1.00 0.74 H new ATOM 0 HZ3 LYS A 16 1.058 5.091 -17.877 1.00 0.74 H new ATOM 279 N GLN A 18 7.334 -2.066 -14.334 1.00 0.15 N ATOM 280 CA GLN A 18 7.489 -3.236 -13.469 1.00 0.16 C ATOM 281 C GLN A 18 7.188 -4.511 -14.228 1.00 0.18 C ATOM 282 O GLN A 18 7.008 -4.525 -15.428 1.00 0.32 O ATOM 283 CB GLN A 18 6.451 -3.104 -12.345 1.00 0.15 C ATOM 284 CG GLN A 18 7.134 -3.148 -10.979 1.00 0.48 C ATOM 285 CD GLN A 18 7.651 -4.561 -10.706 1.00 3.20 C ATOM 286 OE1 GLN A 18 6.927 -5.419 -10.239 1.00 5.25 O ATOM 287 NE2 GLN A 18 8.893 -4.848 -10.986 1.00 3.46 N ATOM 0 HA GLN A 18 8.511 -3.281 -13.093 1.00 0.16 H new ATOM 0 HB2 GLN A 18 5.904 -2.167 -12.455 1.00 0.15 H new ATOM 0 HB3 GLN A 18 5.721 -3.910 -12.419 1.00 0.15 H new ATOM 0 HG2 GLN A 18 7.960 -2.437 -10.951 1.00 0.48 H new ATOM 0 HG3 GLN A 18 6.431 -2.851 -10.201 1.00 0.48 H new ATOM 0 HE21 GLN A 18 9.506 -4.133 -11.378 1.00 3.46 H new ATOM 0 HE22 GLN A 18 9.251 -5.787 -10.813 1.00 3.46 H new ATOM 296 N ARG A 19 7.145 -5.548 -13.477 1.00 0.22 N ATOM 297 CA ARG A 19 6.861 -6.886 -14.040 1.00 0.24 C ATOM 298 C ARG A 19 5.380 -7.195 -13.856 1.00 0.17 C ATOM 299 O ARG A 19 4.814 -8.027 -14.538 1.00 0.17 O ATOM 300 CB ARG A 19 7.679 -7.900 -13.234 1.00 0.45 C ATOM 301 CG ARG A 19 7.664 -9.263 -13.941 1.00 1.24 C ATOM 302 CD ARG A 19 7.894 -10.389 -12.919 1.00 1.96 C ATOM 303 NE ARG A 19 8.953 -11.305 -13.423 1.00 2.14 N ATOM 304 CZ ARG A 19 9.521 -12.134 -12.589 1.00 3.69 C ATOM 305 NH1 ARG A 19 8.962 -12.336 -11.427 1.00 5.42 N ATOM 306 NH2 ARG A 19 10.632 -12.726 -12.938 1.00 4.16 N ATOM 0 H ARG A 19 7.298 -5.533 -12.469 1.00 0.22 H new ATOM 0 HA ARG A 19 7.114 -6.927 -15.099 1.00 0.24 H new ATOM 0 HB2 ARG A 19 8.705 -7.548 -13.125 1.00 0.45 H new ATOM 0 HB3 ARG A 19 7.267 -7.997 -12.230 1.00 0.45 H new ATOM 0 HG2 ARG A 19 6.709 -9.409 -14.446 1.00 1.24 H new ATOM 0 HG3 ARG A 19 8.438 -9.293 -14.707 1.00 1.24 H new ATOM 0 HD2 ARG A 19 8.189 -9.968 -11.958 1.00 1.96 H new ATOM 0 HD3 ARG A 19 6.968 -10.941 -12.755 1.00 1.96 H new ATOM 0 HE ARG A 19 9.231 -11.286 -14.404 1.00 2.14 H new ATOM 0 HH11 ARG A 19 8.098 -11.850 -11.185 1.00 5.42 H new ATOM 0 HH12 ARG A 19 9.389 -12.979 -10.761 1.00 5.42 H new ATOM 0 HH21 ARG A 19 11.045 -12.538 -13.852 1.00 4.16 H new ATOM 0 HH22 ARG A 19 11.087 -13.376 -12.297 1.00 4.16 H new ATOM 320 N CYS A 20 4.788 -6.497 -12.922 1.00 0.17 N ATOM 321 CA CYS A 20 3.344 -6.700 -12.632 1.00 0.23 C ATOM 322 C CYS A 20 2.434 -5.723 -13.387 1.00 0.25 C ATOM 323 O CYS A 20 1.250 -5.670 -13.120 1.00 0.52 O ATOM 324 CB CYS A 20 3.158 -6.448 -11.134 1.00 0.25 C ATOM 325 SG CYS A 20 3.572 -4.783 -10.541 1.00 0.21 S ATOM 0 H CYS A 20 5.248 -5.792 -12.346 1.00 0.17 H new ATOM 0 HA CYS A 20 3.069 -7.707 -12.945 1.00 0.23 H new ATOM 0 HB2 CYS A 20 2.118 -6.653 -10.879 1.00 0.25 H new ATOM 0 HB3 CYS A 20 3.768 -7.167 -10.588 1.00 0.25 H new ATOM 330 N CYS A 21 2.992 -4.970 -14.303 1.00 0.44 N ATOM 331 CA CYS A 21 2.151 -3.999 -15.069 1.00 0.46 C ATOM 332 C CYS A 21 2.305 -4.188 -16.578 1.00 0.47 C ATOM 333 O CYS A 21 1.418 -4.698 -17.233 1.00 0.46 O ATOM 334 CB CYS A 21 2.603 -2.587 -14.689 1.00 0.49 C ATOM 335 SG CYS A 21 2.800 -2.253 -12.926 1.00 0.49 S ATOM 0 H CYS A 21 3.981 -4.985 -14.551 1.00 0.44 H new ATOM 0 HA CYS A 21 1.102 -4.163 -14.821 1.00 0.46 H new ATOM 0 HB2 CYS A 21 3.554 -2.389 -15.182 1.00 0.49 H new ATOM 0 HB3 CYS A 21 1.881 -1.877 -15.092 1.00 0.49 H new ATOM 340 N ALA A 22 3.424 -3.774 -17.105 1.00 0.50 N ATOM 341 CA ALA A 22 3.641 -3.926 -18.569 1.00 0.51 C ATOM 342 C ALA A 22 3.880 -5.390 -18.933 1.00 0.49 C ATOM 343 O ALA A 22 3.991 -5.749 -20.088 1.00 0.70 O ATOM 344 CB ALA A 22 4.879 -3.113 -18.962 1.00 0.73 C ATOM 0 H ALA A 22 4.191 -3.341 -16.590 1.00 0.50 H new ATOM 0 HA ALA A 22 2.756 -3.574 -19.098 1.00 0.51 H new ATOM 0 HB1 ALA A 22 5.054 -3.212 -20.033 1.00 0.73 H new ATOM 0 HB2 ALA A 22 4.718 -2.063 -18.716 1.00 0.73 H new ATOM 0 HB3 ALA A 22 5.746 -3.484 -18.416 1.00 0.73 H new