USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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 -160:sc= -1.78 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= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 1.27 (180deg=0.561) USER MOD Single : A 18 GLN :FLIP amide:sc= -27.1! C(o=-30!,f=-27!) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 0.883 0.054 -3.343 1.00 0.48 N ATOM 28 CA ASP A 2 2.011 -0.246 -4.262 1.00 0.34 C ATOM 29 C ASP A 2 1.522 -0.561 -5.661 1.00 0.16 C ATOM 30 O ASP A 2 0.359 -0.835 -5.883 1.00 0.12 O ATOM 31 CB ASP A 2 2.790 -1.443 -3.717 1.00 0.42 C ATOM 32 CG ASP A 2 4.276 -1.088 -3.647 1.00 0.40 C ATOM 33 OD1 ASP A 2 4.850 -0.946 -4.715 1.00 0.73 O ATOM 34 OD2 ASP A 2 4.756 -0.982 -2.529 1.00 0.22 O ATOM 0 HA ASP A 2 2.650 0.635 -4.320 1.00 0.34 H new ATOM 0 HB2 ASP A 2 2.421 -1.712 -2.727 1.00 0.42 H new ATOM 0 HB3 ASP A 2 2.641 -2.311 -4.359 1.00 0.42 H new ATOM 39 N CYS A 3 2.442 -0.519 -6.573 1.00 0.14 N ATOM 40 CA CYS A 3 2.108 -0.799 -7.985 1.00 0.07 C ATOM 41 C CYS A 3 1.273 -2.054 -8.174 1.00 0.18 C ATOM 42 O CYS A 3 0.401 -2.082 -9.023 1.00 0.33 O ATOM 43 CB CYS A 3 3.417 -1.015 -8.752 1.00 0.10 C ATOM 44 SG CYS A 3 4.879 -0.157 -8.131 1.00 0.14 S ATOM 0 H CYS A 3 3.423 -0.300 -6.397 1.00 0.14 H new ATOM 0 HA CYS A 3 1.528 0.050 -8.346 1.00 0.07 H new ATOM 0 HB2 CYS A 3 3.631 -2.084 -8.764 1.00 0.10 H new ATOM 0 HB3 CYS A 3 3.258 -0.710 -9.786 1.00 0.10 H new ATOM 49 N CYS A 4 1.545 -3.064 -7.390 1.00 0.24 N ATOM 50 CA CYS A 4 0.764 -4.317 -7.542 1.00 0.40 C ATOM 51 C CYS A 4 0.132 -4.815 -6.246 1.00 0.40 C ATOM 52 O CYS A 4 -0.632 -5.757 -6.275 1.00 0.47 O ATOM 53 CB CYS A 4 1.732 -5.378 -8.051 1.00 0.60 C ATOM 54 SG CYS A 4 3.485 -4.936 -8.116 1.00 0.50 S ATOM 0 H CYS A 4 2.262 -3.073 -6.664 1.00 0.24 H new ATOM 0 HA CYS A 4 -0.062 -4.120 -8.225 1.00 0.40 H new ATOM 0 HB2 CYS A 4 1.629 -6.260 -7.419 1.00 0.60 H new ATOM 0 HB3 CYS A 4 1.419 -5.667 -9.054 1.00 0.60 H new ATOM 59 N THR A 5 0.430 -4.207 -5.131 1.00 0.36 N ATOM 60 CA THR A 5 -0.215 -4.730 -3.903 1.00 0.40 C ATOM 61 C THR A 5 -1.701 -4.333 -3.956 1.00 0.13 C ATOM 62 O THR A 5 -2.017 -3.221 -4.333 1.00 0.08 O ATOM 63 CB THR A 5 0.411 -4.081 -2.663 1.00 0.58 C ATOM 64 OG1 THR A 5 1.781 -3.920 -2.966 1.00 0.71 O ATOM 65 CG2 THR A 5 0.401 -5.020 -1.441 1.00 0.82 C ATOM 0 H THR A 5 1.059 -3.412 -5.020 1.00 0.36 H new ATOM 0 HA THR A 5 -0.087 -5.811 -3.846 1.00 0.40 H new ATOM 0 HB THR A 5 -0.140 -3.169 -2.434 1.00 0.58 H new ATOM 0 HG1 THR A 5 2.289 -3.813 -2.135 1.00 0.71 H new ATOM 0 HG21 THR A 5 0.855 -4.514 -0.589 1.00 0.82 H new ATOM 0 HG22 THR A 5 -0.627 -5.289 -1.197 1.00 0.82 H new ATOM 0 HG23 THR A 5 0.968 -5.922 -1.671 1.00 0.82 H new ATOM 103 N LYS A 8 -3.963 -2.773 -6.575 1.00 0.43 N ATOM 104 CA LYS A 8 -2.765 -2.473 -7.405 1.00 0.31 C ATOM 105 C LYS A 8 -2.703 -0.978 -7.698 1.00 0.26 C ATOM 106 O LYS A 8 -3.716 -0.307 -7.688 1.00 0.54 O ATOM 107 CB LYS A 8 -2.873 -3.232 -8.731 1.00 0.48 C ATOM 108 CG LYS A 8 -3.076 -4.719 -8.437 1.00 0.47 C ATOM 109 CD LYS A 8 -2.746 -5.539 -9.685 1.00 0.38 C ATOM 110 CE LYS A 8 -2.804 -7.024 -9.327 1.00 0.38 C ATOM 111 NZ LYS A 8 -2.664 -7.867 -10.547 1.00 1.04 N ATOM 0 HA LYS A 8 -1.867 -2.778 -6.867 1.00 0.31 H new ATOM 0 HB2 LYS A 8 -3.706 -2.847 -9.319 1.00 0.48 H new ATOM 0 HB3 LYS A 8 -1.970 -3.085 -9.324 1.00 0.48 H new ATOM 0 HG2 LYS A 8 -2.438 -5.027 -7.608 1.00 0.47 H new ATOM 0 HG3 LYS A 8 -4.106 -4.902 -8.131 1.00 0.47 H new ATOM 0 HD2 LYS A 8 -3.455 -5.315 -10.482 1.00 0.38 H new ATOM 0 HD3 LYS A 8 -1.755 -5.279 -10.057 1.00 0.38 H new ATOM 0 HE2 LYS A 8 -2.009 -7.264 -8.620 1.00 0.38 H new ATOM 0 HE3 LYS A 8 -3.749 -7.247 -8.832 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 -2.706 -8.872 -10.281 1.00 1.04 H new ATOM 0 HZ2 LYS A 8 -3.437 -7.651 -11.209 1.00 1.04 H new ATOM 0 HZ3 LYS A 8 -1.751 -7.668 -11.004 1.00 1.04 H new ATOM 125 N LYS A 9 -1.519 -0.485 -7.954 1.00 0.09 N ATOM 126 CA LYS A 9 -1.380 0.969 -8.248 1.00 0.06 C ATOM 127 C LYS A 9 -0.467 1.220 -9.438 1.00 0.11 C ATOM 128 O LYS A 9 0.429 2.038 -9.365 1.00 0.17 O ATOM 129 CB LYS A 9 -0.764 1.645 -7.021 1.00 0.06 C ATOM 130 CG LYS A 9 -0.748 3.157 -7.225 1.00 0.06 C ATOM 131 CD LYS A 9 -1.497 3.818 -6.069 1.00 0.37 C ATOM 132 CE LYS A 9 -1.493 5.334 -6.265 1.00 0.39 C ATOM 133 NZ LYS A 9 -2.882 5.868 -6.215 1.00 1.00 N ATOM 0 H LYS A 9 -0.652 -1.021 -7.972 1.00 0.09 H new ATOM 0 HA LYS A 9 -2.366 1.369 -8.483 1.00 0.06 H new ATOM 0 HB2 LYS A 9 -1.337 1.394 -6.129 1.00 0.06 H new ATOM 0 HB3 LYS A 9 0.250 1.278 -6.862 1.00 0.06 H new ATOM 0 HG2 LYS A 9 0.278 3.521 -7.267 1.00 0.06 H new ATOM 0 HG3 LYS A 9 -1.217 3.415 -8.175 1.00 0.06 H new ATOM 0 HD2 LYS A 9 -2.521 3.448 -6.026 1.00 0.37 H new ATOM 0 HD3 LYS A 9 -1.025 3.561 -5.121 1.00 0.37 H new ATOM 0 HE2 LYS A 9 -0.887 5.805 -5.491 1.00 0.39 H new ATOM 0 HE3 LYS A 9 -1.036 5.582 -7.223 1.00 0.39 H new ATOM 0 HZ1 LYS A 9 -2.863 6.899 -6.350 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -3.449 5.431 -6.969 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -3.306 5.648 -5.291 1.00 1.00 H new ATOM 147 N CYS A 10 -0.697 0.524 -10.514 1.00 0.11 N ATOM 148 CA CYS A 10 0.174 0.747 -11.690 1.00 0.18 C ATOM 149 C CYS A 10 -0.323 1.921 -12.522 1.00 0.20 C ATOM 150 O CYS A 10 -0.017 2.033 -13.691 1.00 0.37 O ATOM 151 CB CYS A 10 0.196 -0.507 -12.560 1.00 0.16 C ATOM 152 SG CYS A 10 0.724 -2.056 -11.779 1.00 0.23 S ATOM 0 H CYS A 10 -1.433 -0.173 -10.627 1.00 0.11 H new ATOM 0 HA CYS A 10 1.178 0.971 -11.331 1.00 0.18 H new ATOM 0 HB2 CYS A 10 -0.807 -0.657 -12.961 1.00 0.16 H new ATOM 0 HB3 CYS A 10 0.853 -0.317 -13.409 1.00 0.16 H new ATOM 157 N LYS A 11 -1.092 2.766 -11.901 1.00 0.22 N ATOM 158 CA LYS A 11 -1.622 3.944 -12.629 1.00 0.22 C ATOM 159 C LYS A 11 -0.601 5.072 -12.571 1.00 0.20 C ATOM 160 O LYS A 11 -0.933 6.232 -12.710 1.00 0.21 O ATOM 161 CB LYS A 11 -2.907 4.395 -11.928 1.00 0.26 C ATOM 162 CG LYS A 11 -4.099 3.675 -12.560 1.00 1.28 C ATOM 163 CD LYS A 11 -5.223 3.567 -11.529 1.00 1.90 C ATOM 164 CE LYS A 11 -5.056 2.270 -10.738 1.00 4.14 C ATOM 165 NZ LYS A 11 -5.968 2.252 -9.559 1.00 4.08 N ATOM 0 H LYS A 11 -1.375 2.691 -10.924 1.00 0.22 H new ATOM 0 HA LYS A 11 -1.821 3.690 -13.670 1.00 0.22 H new ATOM 0 HB2 LYS A 11 -2.853 4.170 -10.863 1.00 0.26 H new ATOM 0 HB3 LYS A 11 -3.027 5.474 -12.020 1.00 0.26 H new ATOM 0 HG2 LYS A 11 -4.445 4.220 -13.438 1.00 1.28 H new ATOM 0 HG3 LYS A 11 -3.802 2.682 -12.898 1.00 1.28 H new ATOM 0 HD2 LYS A 11 -5.198 4.424 -10.855 1.00 1.90 H new ATOM 0 HD3 LYS A 11 -6.192 3.581 -12.027 1.00 1.90 H new ATOM 0 HE2 LYS A 11 -5.268 1.416 -11.381 1.00 4.14 H new ATOM 0 HE3 LYS A 11 -4.022 2.171 -10.406 1.00 4.14 H new ATOM 0 HZ1 LYS A 11 -5.840 1.363 -9.034 1.00 4.08 H new ATOM 0 HZ2 LYS A 11 -5.747 3.056 -8.937 1.00 4.08 H new ATOM 0 HZ3 LYS A 11 -6.954 2.324 -9.882 1.00 4.08 H new ATOM 179 N ASP A 12 0.632 4.688 -12.368 1.00 0.21 N ATOM 180 CA ASP A 12 1.724 5.702 -12.290 1.00 0.18 C ATOM 181 C ASP A 12 2.881 5.343 -13.218 1.00 0.25 C ATOM 182 O ASP A 12 2.870 4.309 -13.854 1.00 0.74 O ATOM 183 CB ASP A 12 2.247 5.729 -10.847 1.00 0.16 C ATOM 184 CG ASP A 12 2.336 7.176 -10.364 1.00 0.70 C ATOM 185 OD1 ASP A 12 2.855 7.972 -11.131 1.00 1.08 O ATOM 186 OD2 ASP A 12 1.884 7.406 -9.254 1.00 1.51 O ATOM 0 H ASP A 12 0.929 3.719 -12.253 1.00 0.21 H new ATOM 0 HA ASP A 12 1.327 6.671 -12.592 1.00 0.18 H new ATOM 0 HB2 ASP A 12 1.583 5.158 -10.198 1.00 0.16 H new ATOM 0 HB3 ASP A 12 3.228 5.256 -10.796 1.00 0.16 H new ATOM 191 N ARG A 13 3.857 6.211 -13.276 1.00 0.25 N ATOM 192 CA ARG A 13 5.026 5.941 -14.158 1.00 0.16 C ATOM 193 C ARG A 13 6.113 5.189 -13.395 1.00 0.13 C ATOM 194 O ARG A 13 6.862 4.427 -13.971 1.00 0.08 O ATOM 195 CB ARG A 13 5.603 7.277 -14.651 1.00 0.19 C ATOM 196 CG ARG A 13 4.806 8.443 -14.060 1.00 1.33 C ATOM 197 CD ARG A 13 5.327 9.760 -14.643 1.00 0.90 C ATOM 198 NE ARG A 13 6.529 9.487 -15.483 1.00 0.49 N ATOM 199 CZ ARG A 13 7.705 9.864 -15.066 1.00 1.20 C ATOM 200 NH1 ARG A 13 8.188 9.335 -13.975 1.00 1.82 N ATOM 201 NH2 ARG A 13 8.362 10.755 -15.757 1.00 2.05 N ATOM 0 H ARG A 13 3.894 7.087 -12.755 1.00 0.25 H new ATOM 0 HA ARG A 13 4.696 5.332 -15.000 1.00 0.16 H new ATOM 0 HB2 ARG A 13 6.651 7.359 -14.362 1.00 0.19 H new ATOM 0 HB3 ARG A 13 5.569 7.317 -15.740 1.00 0.19 H new ATOM 0 HG2 ARG A 13 3.746 8.326 -14.287 1.00 1.33 H new ATOM 0 HG3 ARG A 13 4.901 8.450 -12.974 1.00 1.33 H new ATOM 0 HD2 ARG A 13 4.552 10.238 -15.242 1.00 0.90 H new ATOM 0 HD3 ARG A 13 5.580 10.452 -13.839 1.00 0.90 H new ATOM 0 HE ARG A 13 6.431 9.008 -16.378 1.00 0.49 H new ATOM 0 HH11 ARG A 13 7.647 8.638 -13.463 1.00 1.82 H new ATOM 0 HH12 ARG A 13 9.107 9.618 -13.634 1.00 1.82 H new ATOM 0 HH21 ARG A 13 7.954 11.144 -16.607 1.00 2.05 H new ATOM 0 HH22 ARG A 13 9.284 11.063 -15.447 1.00 2.05 H new ATOM 215 N GLN A 14 6.194 5.431 -12.119 1.00 0.22 N ATOM 216 CA GLN A 14 7.227 4.733 -11.305 1.00 0.28 C ATOM 217 C GLN A 14 6.648 3.460 -10.705 1.00 0.24 C ATOM 218 O GLN A 14 7.051 3.021 -9.646 1.00 0.23 O ATOM 219 CB GLN A 14 7.645 5.659 -10.169 1.00 0.41 C ATOM 220 CG GLN A 14 8.070 7.009 -10.749 1.00 1.38 C ATOM 221 CD GLN A 14 9.506 7.316 -10.322 1.00 1.46 C ATOM 222 OE1 GLN A 14 9.762 8.242 -9.579 1.00 2.19 O ATOM 223 NE2 GLN A 14 10.470 6.560 -10.771 1.00 2.30 N ATOM 0 H GLN A 14 5.595 6.077 -11.606 1.00 0.22 H new ATOM 0 HA GLN A 14 8.078 4.478 -11.936 1.00 0.28 H new ATOM 0 HB2 GLN A 14 6.818 5.794 -9.471 1.00 0.41 H new ATOM 0 HB3 GLN A 14 8.467 5.216 -9.607 1.00 0.41 H new ATOM 0 HG2 GLN A 14 7.999 6.989 -11.836 1.00 1.38 H new ATOM 0 HG3 GLN A 14 7.399 7.794 -10.400 1.00 1.38 H new ATOM 0 HE21 GLN A 14 10.259 5.781 -11.395 1.00 2.30 H new ATOM 0 HE22 GLN A 14 11.435 6.748 -10.498 1.00 2.30 H new ATOM 232 N CYS A 15 5.708 2.901 -11.404 1.00 0.20 N ATOM 233 CA CYS A 15 5.060 1.658 -10.932 1.00 0.17 C ATOM 234 C CYS A 15 4.432 0.958 -12.129 1.00 0.17 C ATOM 235 O CYS A 15 3.520 0.170 -12.000 1.00 0.17 O ATOM 236 CB CYS A 15 3.975 2.071 -9.930 1.00 0.12 C ATOM 237 SG CYS A 15 4.332 1.783 -8.181 1.00 0.13 S ATOM 0 H CYS A 15 5.358 3.258 -12.293 1.00 0.20 H new ATOM 0 HA CYS A 15 5.771 0.980 -10.460 1.00 0.17 H new ATOM 0 HB2 CYS A 15 3.774 3.134 -10.066 1.00 0.12 H new ATOM 0 HB3 CYS A 15 3.058 1.538 -10.182 1.00 0.12 H new ATOM 242 N LYS A 16 4.964 1.283 -13.280 1.00 0.18 N ATOM 243 CA LYS A 16 4.465 0.689 -14.547 1.00 0.16 C ATOM 244 C LYS A 16 5.506 -0.152 -15.323 1.00 0.15 C ATOM 245 O LYS A 16 5.148 -1.122 -15.961 1.00 0.26 O ATOM 246 CB LYS A 16 4.056 1.851 -15.462 1.00 0.20 C ATOM 247 CG LYS A 16 2.564 1.763 -15.794 1.00 0.30 C ATOM 248 CD LYS A 16 2.237 2.765 -16.908 1.00 0.17 C ATOM 249 CE LYS A 16 1.036 3.614 -16.485 1.00 0.27 C ATOM 250 NZ LYS A 16 -0.160 2.750 -16.277 1.00 2.55 N ATOM 0 H LYS A 16 5.733 1.944 -13.392 1.00 0.18 H new ATOM 0 HA LYS A 16 3.651 0.016 -14.278 1.00 0.16 H new ATOM 0 HB2 LYS A 16 4.272 2.801 -14.974 1.00 0.20 H new ATOM 0 HB3 LYS A 16 4.643 1.824 -16.380 1.00 0.20 H new ATOM 0 HG2 LYS A 16 2.308 0.752 -16.111 1.00 0.30 H new ATOM 0 HG3 LYS A 16 1.968 1.979 -14.907 1.00 0.30 H new ATOM 0 HD2 LYS A 16 3.098 3.404 -17.103 1.00 0.17 H new ATOM 0 HD3 LYS A 16 2.015 2.237 -17.835 1.00 0.17 H new ATOM 0 HE2 LYS A 16 1.268 4.153 -15.566 1.00 0.27 H new ATOM 0 HE3 LYS A 16 0.824 4.363 -17.248 1.00 0.27 H new ATOM 0 HZ1 LYS A 16 -1.023 3.318 -16.394 1.00 2.55 H new ATOM 0 HZ2 LYS A 16 -0.156 1.978 -16.974 1.00 2.55 H new ATOM 0 HZ3 LYS A 16 -0.136 2.349 -15.318 1.00 2.55 H new ATOM 279 N GLN A 18 7.714 -2.217 -14.224 1.00 0.47 N ATOM 280 CA GLN A 18 8.037 -3.560 -13.712 1.00 0.65 C ATOM 281 C GLN A 18 7.243 -4.621 -14.457 1.00 0.25 C ATOM 282 O GLN A 18 6.622 -4.362 -15.470 1.00 0.23 O ATOM 283 CB GLN A 18 7.764 -3.640 -12.187 1.00 1.34 C ATOM 284 CG GLN A 18 6.598 -2.745 -11.774 1.00 0.92 C ATOM 285 CD GLN A 18 5.513 -2.752 -12.842 1.00 3.14 C ATOM 286 OE1 GLN A 18 5.005 -3.890 -13.228 1.00 2.95 O flip ATOM 287 NE2 GLN A 18 5.112 -1.717 -13.322 1.00 5.40 N flip ATOM 0 HA GLN A 18 9.098 -3.747 -13.880 1.00 0.65 H new ATOM 0 HB2 GLN A 18 7.547 -4.672 -11.910 1.00 1.34 H new ATOM 0 HB3 GLN A 18 8.660 -3.345 -11.641 1.00 1.34 H new ATOM 0 HG2 GLN A 18 6.185 -3.091 -10.826 1.00 0.92 H new ATOM 0 HG3 GLN A 18 6.953 -1.727 -11.615 1.00 0.92 H new ATOM 0 HE21 GLN A 18 5.509 -0.827 -13.020 1.00 5.40 H new ATOM 0 HE22 GLN A 18 4.377 -1.734 -14.029 1.00 5.40 H new ATOM 296 N ARG A 19 7.291 -5.786 -13.926 1.00 0.35 N ATOM 297 CA ARG A 19 6.568 -6.934 -14.546 1.00 0.40 C ATOM 298 C ARG A 19 5.161 -7.100 -13.980 1.00 0.32 C ATOM 299 O ARG A 19 4.322 -7.742 -14.579 1.00 0.62 O ATOM 300 CB ARG A 19 7.363 -8.207 -14.238 1.00 0.70 C ATOM 301 CG ARG A 19 8.834 -7.972 -14.580 1.00 0.92 C ATOM 302 CD ARG A 19 9.470 -9.302 -14.983 1.00 1.04 C ATOM 303 NE ARG A 19 10.939 -9.110 -15.140 1.00 1.93 N ATOM 304 CZ ARG A 19 11.450 -9.041 -16.339 1.00 1.83 C ATOM 305 NH1 ARG A 19 10.869 -8.284 -17.229 1.00 2.46 N ATOM 306 NH2 ARG A 19 12.516 -9.741 -16.611 1.00 2.17 N ATOM 0 H ARG A 19 7.805 -6.012 -13.074 1.00 0.35 H new ATOM 0 HA ARG A 19 6.480 -6.750 -15.617 1.00 0.40 H new ATOM 0 HB2 ARG A 19 7.259 -8.470 -13.185 1.00 0.70 H new ATOM 0 HB3 ARG A 19 6.971 -9.044 -14.816 1.00 0.70 H new ATOM 0 HG2 ARG A 19 8.921 -7.251 -15.393 1.00 0.92 H new ATOM 0 HG3 ARG A 19 9.357 -7.549 -13.722 1.00 0.92 H new ATOM 0 HD2 ARG A 19 9.268 -10.060 -14.226 1.00 1.04 H new ATOM 0 HD3 ARG A 19 9.035 -9.660 -15.916 1.00 1.04 H new ATOM 0 HE ARG A 19 11.539 -9.033 -14.319 1.00 1.93 H new ATOM 0 HH11 ARG A 19 10.030 -7.759 -16.982 1.00 2.46 H new ATOM 0 HH12 ARG A 19 11.254 -8.217 -18.171 1.00 2.46 H new ATOM 0 HH21 ARG A 19 12.937 -10.330 -15.892 1.00 2.17 H new ATOM 0 HH22 ARG A 19 12.929 -9.700 -17.543 1.00 2.17 H new ATOM 320 N CYS A 20 4.929 -6.517 -12.842 1.00 0.20 N ATOM 321 CA CYS A 20 3.585 -6.636 -12.226 1.00 0.44 C ATOM 322 C CYS A 20 2.612 -5.579 -12.760 1.00 0.66 C ATOM 323 O CYS A 20 1.670 -5.209 -12.088 1.00 1.60 O ATOM 324 CB CYS A 20 3.755 -6.453 -10.716 1.00 0.58 C ATOM 325 SG CYS A 20 3.864 -4.758 -10.091 1.00 0.47 S ATOM 0 H CYS A 20 5.607 -5.967 -12.315 1.00 0.20 H new ATOM 0 HA CYS A 20 3.165 -7.612 -12.471 1.00 0.44 H new ATOM 0 HB2 CYS A 20 2.916 -6.942 -10.221 1.00 0.58 H new ATOM 0 HB3 CYS A 20 4.657 -6.983 -10.412 1.00 0.58 H new ATOM 330 N CYS A 21 2.856 -5.115 -13.958 1.00 0.29 N ATOM 331 CA CYS A 21 1.952 -4.085 -14.547 1.00 0.34 C ATOM 332 C CYS A 21 1.947 -4.177 -16.066 1.00 0.47 C ATOM 333 O CYS A 21 0.969 -4.578 -16.667 1.00 0.56 O ATOM 334 CB CYS A 21 2.458 -2.692 -14.166 1.00 0.31 C ATOM 335 SG CYS A 21 2.625 -2.327 -12.403 1.00 0.18 S ATOM 0 H CYS A 21 3.636 -5.402 -14.549 1.00 0.29 H new ATOM 0 HA CYS A 21 0.946 -4.257 -14.165 1.00 0.34 H new ATOM 0 HB2 CYS A 21 3.431 -2.546 -14.635 1.00 0.31 H new ATOM 0 HB3 CYS A 21 1.781 -1.956 -14.601 1.00 0.31 H new ATOM 340 N ALA A 22 3.048 -3.800 -16.656 1.00 0.51 N ATOM 341 CA ALA A 22 3.140 -3.853 -18.135 1.00 0.65 C ATOM 342 C ALA A 22 3.162 -5.298 -18.624 1.00 0.43 C ATOM 343 O ALA A 22 3.702 -6.180 -17.988 1.00 1.87 O ATOM 344 CB ALA A 22 4.444 -3.164 -18.559 1.00 0.84 C ATOM 0 H ALA A 22 3.882 -3.460 -16.177 1.00 0.51 H new ATOM 0 HA ALA A 22 2.273 -3.353 -18.568 1.00 0.65 H new ATOM 0 HB1 ALA A 22 4.533 -3.191 -19.645 1.00 0.84 H new ATOM 0 HB2 ALA A 22 4.434 -2.128 -18.221 1.00 0.84 H new ATOM 0 HB3 ALA A 22 5.292 -3.683 -18.112 1.00 0.84 H new