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 -150:sc= -0.734 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+ -149:sc= -1.27 (180deg=-3.2!) USER MOD Single : A 14 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= 0.394 F(o=-0.66,f=0.39) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 0.771 -0.547 -2.993 1.00 0.38 N ATOM 28 CA ASP A 2 1.927 -0.315 -3.894 1.00 0.45 C ATOM 29 C ASP A 2 1.533 -0.438 -5.353 1.00 0.45 C ATOM 30 O ASP A 2 0.396 -0.709 -5.686 1.00 0.35 O ATOM 31 CB ASP A 2 3.009 -1.350 -3.570 1.00 0.62 C ATOM 32 CG ASP A 2 4.287 -0.624 -3.146 1.00 1.02 C ATOM 33 OD1 ASP A 2 4.200 0.096 -2.165 1.00 1.27 O ATOM 34 OD2 ASP A 2 5.276 -0.828 -3.828 1.00 1.23 O ATOM 0 HA ASP A 2 2.296 0.698 -3.735 1.00 0.45 H new ATOM 0 HB2 ASP A 2 2.670 -2.011 -2.772 1.00 0.62 H new ATOM 0 HB3 ASP A 2 3.204 -1.976 -4.441 1.00 0.62 H new ATOM 39 N CYS A 3 2.503 -0.243 -6.192 1.00 0.56 N ATOM 40 CA CYS A 3 2.261 -0.322 -7.646 1.00 0.59 C ATOM 41 C CYS A 3 1.405 -1.506 -8.056 1.00 0.55 C ATOM 42 O CYS A 3 0.476 -1.348 -8.825 1.00 0.73 O ATOM 43 CB CYS A 3 3.611 -0.495 -8.352 1.00 0.64 C ATOM 44 SG CYS A 3 5.015 0.466 -7.737 1.00 0.67 S ATOM 0 H CYS A 3 3.464 -0.030 -5.926 1.00 0.56 H new ATOM 0 HA CYS A 3 1.738 0.593 -7.923 1.00 0.59 H new ATOM 0 HB2 CYS A 3 3.881 -1.550 -8.304 1.00 0.64 H new ATOM 0 HB3 CYS A 3 3.472 -0.249 -9.405 1.00 0.64 H new ATOM 49 N CYS A 4 1.722 -2.665 -7.541 1.00 0.49 N ATOM 50 CA CYS A 4 0.924 -3.862 -7.916 1.00 0.52 C ATOM 51 C CYS A 4 0.264 -4.563 -6.735 1.00 0.45 C ATOM 52 O CYS A 4 -0.507 -5.483 -6.931 1.00 0.50 O ATOM 53 CB CYS A 4 1.898 -4.836 -8.557 1.00 0.62 C ATOM 54 SG CYS A 4 3.656 -4.477 -8.360 1.00 0.67 S ATOM 0 H CYS A 4 2.487 -2.831 -6.887 1.00 0.49 H new ATOM 0 HA CYS A 4 0.116 -3.541 -8.573 1.00 0.52 H new ATOM 0 HB2 CYS A 4 1.706 -5.828 -8.147 1.00 0.62 H new ATOM 0 HB3 CYS A 4 1.678 -4.884 -9.624 1.00 0.62 H new ATOM 59 N THR A 5 0.550 -4.146 -5.537 1.00 0.35 N ATOM 60 CA THR A 5 -0.103 -4.838 -4.402 1.00 0.31 C ATOM 61 C THR A 5 -1.585 -4.436 -4.401 1.00 0.39 C ATOM 62 O THR A 5 -1.901 -3.296 -4.667 1.00 0.41 O ATOM 63 CB THR A 5 0.544 -4.359 -3.093 1.00 0.22 C ATOM 64 OG1 THR A 5 1.889 -4.077 -3.428 1.00 0.37 O ATOM 65 CG2 THR A 5 0.643 -5.471 -2.029 1.00 0.23 C ATOM 0 H THR A 5 1.185 -3.383 -5.300 1.00 0.35 H new ATOM 0 HA THR A 5 0.004 -5.919 -4.491 1.00 0.31 H new ATOM 0 HB THR A 5 -0.046 -3.532 -2.697 1.00 0.22 H new ATOM 0 HG1 THR A 5 2.460 -4.230 -2.646 1.00 0.37 H new ATOM 0 HG21 THR A 5 1.108 -5.072 -1.128 1.00 0.23 H new ATOM 0 HG22 THR A 5 -0.356 -5.836 -1.790 1.00 0.23 H new ATOM 0 HG23 THR A 5 1.247 -6.292 -2.416 1.00 0.23 H new ATOM 103 N LYS A 8 -3.831 -2.875 -7.124 1.00 0.99 N ATOM 104 CA LYS A 8 -2.635 -2.598 -7.968 1.00 0.88 C ATOM 105 C LYS A 8 -2.539 -1.098 -8.256 1.00 0.85 C ATOM 106 O LYS A 8 -3.357 -0.551 -8.972 1.00 1.85 O ATOM 107 CB LYS A 8 -2.775 -3.357 -9.298 1.00 0.99 C ATOM 108 CG LYS A 8 -3.080 -4.833 -9.014 1.00 0.93 C ATOM 109 CD LYS A 8 -2.163 -5.719 -9.866 1.00 0.97 C ATOM 110 CE LYS A 8 -2.335 -5.354 -11.345 1.00 2.85 C ATOM 111 NZ LYS A 8 -2.453 -6.584 -12.185 1.00 2.58 N ATOM 0 HA LYS A 8 -1.737 -2.923 -7.442 1.00 0.88 H new ATOM 0 HB2 LYS A 8 -3.573 -2.918 -9.897 1.00 0.99 H new ATOM 0 HB3 LYS A 8 -1.856 -3.269 -9.878 1.00 0.99 H new ATOM 0 HG2 LYS A 8 -2.931 -5.049 -7.956 1.00 0.93 H new ATOM 0 HG3 LYS A 8 -4.124 -5.049 -9.240 1.00 0.93 H new ATOM 0 HD2 LYS A 8 -1.124 -5.583 -9.565 1.00 0.97 H new ATOM 0 HD3 LYS A 8 -2.405 -6.770 -9.709 1.00 0.97 H new ATOM 0 HE2 LYS A 8 -3.224 -4.736 -11.471 1.00 2.85 H new ATOM 0 HE3 LYS A 8 -1.484 -4.760 -11.679 1.00 2.85 H new ATOM 0 HZ1 LYS A 8 -2.569 -6.313 -13.182 1.00 2.58 H new ATOM 0 HZ2 LYS A 8 -1.593 -7.160 -12.080 1.00 2.58 H new ATOM 0 HZ3 LYS A 8 -3.279 -7.136 -11.878 1.00 2.58 H new ATOM 125 N LYS A 9 -1.545 -0.455 -7.689 1.00 0.31 N ATOM 126 CA LYS A 9 -1.395 1.010 -7.930 1.00 0.37 C ATOM 127 C LYS A 9 -0.459 1.299 -9.093 1.00 0.41 C ATOM 128 O LYS A 9 0.380 2.176 -9.016 1.00 0.48 O ATOM 129 CB LYS A 9 -0.841 1.681 -6.660 1.00 0.40 C ATOM 130 CG LYS A 9 -1.024 3.201 -6.776 1.00 0.53 C ATOM 131 CD LYS A 9 -2.125 3.679 -5.818 1.00 0.57 C ATOM 132 CE LYS A 9 -3.483 3.152 -6.298 1.00 2.70 C ATOM 133 NZ LYS A 9 -4.581 3.700 -5.454 1.00 3.10 N ATOM 0 H LYS A 9 -0.843 -0.876 -7.080 1.00 0.31 H new ATOM 0 HA LYS A 9 -2.378 1.410 -8.179 1.00 0.37 H new ATOM 0 HB2 LYS A 9 -1.361 1.306 -5.779 1.00 0.40 H new ATOM 0 HB3 LYS A 9 0.214 1.437 -6.535 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -0.086 3.706 -6.544 1.00 0.53 H new ATOM 0 HG3 LYS A 9 -1.284 3.466 -7.801 1.00 0.53 H new ATOM 0 HD2 LYS A 9 -1.922 3.325 -4.807 1.00 0.57 H new ATOM 0 HD3 LYS A 9 -2.139 4.768 -5.777 1.00 0.57 H new ATOM 0 HE2 LYS A 9 -3.642 3.433 -7.339 1.00 2.70 H new ATOM 0 HE3 LYS A 9 -3.493 2.063 -6.256 1.00 2.70 H new ATOM 0 HZ1 LYS A 9 -5.494 3.334 -5.792 1.00 3.10 H new ATOM 0 HZ2 LYS A 9 -4.436 3.411 -4.465 1.00 3.10 H new ATOM 0 HZ3 LYS A 9 -4.580 4.738 -5.515 1.00 3.10 H new ATOM 147 N CYS A 10 -0.615 0.561 -10.155 1.00 0.41 N ATOM 148 CA CYS A 10 0.269 0.803 -11.317 1.00 0.45 C ATOM 149 C CYS A 10 -0.244 1.989 -12.123 1.00 0.46 C ATOM 150 O CYS A 10 -0.041 2.073 -13.319 1.00 0.49 O ATOM 151 CB CYS A 10 0.283 -0.438 -12.209 1.00 0.47 C ATOM 152 SG CYS A 10 0.773 -1.999 -11.440 1.00 0.54 S ATOM 0 H CYS A 10 -1.303 -0.184 -10.265 1.00 0.41 H new ATOM 0 HA CYS A 10 1.276 1.017 -10.960 1.00 0.45 H new ATOM 0 HB2 CYS A 10 -0.716 -0.566 -12.627 1.00 0.47 H new ATOM 0 HB3 CYS A 10 0.956 -0.246 -13.045 1.00 0.47 H new ATOM 157 N LYS A 11 -0.907 2.880 -11.442 1.00 0.66 N ATOM 158 CA LYS A 11 -1.452 4.079 -12.124 1.00 0.69 C ATOM 159 C LYS A 11 -0.393 5.176 -12.203 1.00 0.49 C ATOM 160 O LYS A 11 -0.709 6.340 -12.353 1.00 0.41 O ATOM 161 CB LYS A 11 -2.628 4.590 -11.280 1.00 0.94 C ATOM 162 CG LYS A 11 -3.931 4.468 -12.085 1.00 1.18 C ATOM 163 CD LYS A 11 -5.143 4.737 -11.174 1.00 1.49 C ATOM 164 CE LYS A 11 -5.426 6.244 -11.112 1.00 2.96 C ATOM 165 NZ LYS A 11 -4.331 6.955 -10.400 1.00 3.98 N ATOM 0 H LYS A 11 -1.094 2.827 -10.441 1.00 0.66 H new ATOM 0 HA LYS A 11 -1.764 3.822 -13.136 1.00 0.69 H new ATOM 0 HB2 LYS A 11 -2.704 4.015 -10.357 1.00 0.94 H new ATOM 0 HB3 LYS A 11 -2.460 5.629 -10.995 1.00 0.94 H new ATOM 0 HG2 LYS A 11 -3.924 5.177 -12.913 1.00 1.18 H new ATOM 0 HG3 LYS A 11 -4.007 3.471 -12.520 1.00 1.18 H new ATOM 0 HD2 LYS A 11 -6.018 4.209 -11.553 1.00 1.49 H new ATOM 0 HD3 LYS A 11 -4.948 4.353 -10.173 1.00 1.49 H new ATOM 0 HE2 LYS A 11 -5.529 6.642 -12.122 1.00 2.96 H new ATOM 0 HE3 LYS A 11 -6.373 6.421 -10.602 1.00 2.96 H new ATOM 0 HZ1 LYS A 11 -4.718 7.788 -9.911 1.00 3.98 H new ATOM 0 HZ2 LYS A 11 -3.897 6.316 -9.704 1.00 3.98 H new ATOM 0 HZ3 LYS A 11 -3.611 7.260 -11.086 1.00 3.98 H new ATOM 179 N ASP A 12 0.848 4.778 -12.113 1.00 0.42 N ATOM 180 CA ASP A 12 1.946 5.788 -12.178 1.00 0.30 C ATOM 181 C ASP A 12 3.125 5.291 -13.013 1.00 0.16 C ATOM 182 O ASP A 12 3.544 4.157 -12.888 1.00 0.52 O ATOM 183 CB ASP A 12 2.436 6.042 -10.745 1.00 0.51 C ATOM 184 CG ASP A 12 1.849 7.355 -10.227 1.00 0.48 C ATOM 185 OD1 ASP A 12 0.688 7.583 -10.523 1.00 0.99 O ATOM 186 OD2 ASP A 12 2.593 8.056 -9.561 1.00 0.61 O ATOM 0 H ASP A 12 1.148 3.810 -11.999 1.00 0.42 H new ATOM 0 HA ASP A 12 1.561 6.695 -12.644 1.00 0.30 H new ATOM 0 HB2 ASP A 12 2.138 5.218 -10.097 1.00 0.51 H new ATOM 0 HB3 ASP A 12 3.525 6.086 -10.725 1.00 0.51 H new ATOM 191 N ARG A 13 3.643 6.156 -13.844 1.00 0.36 N ATOM 192 CA ARG A 13 4.795 5.751 -14.693 1.00 0.47 C ATOM 193 C ARG A 13 5.934 5.208 -13.834 1.00 0.39 C ATOM 194 O ARG A 13 6.771 4.470 -14.309 1.00 0.35 O ATOM 195 CB ARG A 13 5.297 6.975 -15.473 1.00 0.77 C ATOM 196 CG ARG A 13 5.302 8.204 -14.559 1.00 1.18 C ATOM 197 CD ARG A 13 4.093 9.087 -14.891 1.00 2.07 C ATOM 198 NE ARG A 13 3.851 10.022 -13.756 1.00 2.96 N ATOM 199 CZ ARG A 13 4.291 11.248 -13.827 1.00 3.35 C ATOM 200 NH1 ARG A 13 3.581 12.141 -14.464 1.00 3.49 N ATOM 201 NH2 ARG A 13 5.427 11.543 -13.255 1.00 3.64 N ATOM 0 H ARG A 13 3.321 7.116 -13.969 1.00 0.36 H new ATOM 0 HA ARG A 13 4.468 4.969 -15.379 1.00 0.47 H new ATOM 0 HB2 ARG A 13 6.301 6.789 -15.853 1.00 0.77 H new ATOM 0 HB3 ARG A 13 4.657 7.155 -16.337 1.00 0.77 H new ATOM 0 HG2 ARG A 13 5.265 7.895 -13.514 1.00 1.18 H new ATOM 0 HG3 ARG A 13 6.226 8.767 -14.692 1.00 1.18 H new ATOM 0 HD2 ARG A 13 4.276 9.647 -15.808 1.00 2.07 H new ATOM 0 HD3 ARG A 13 3.212 8.469 -15.065 1.00 2.07 H new ATOM 0 HE ARG A 13 3.345 9.705 -12.929 1.00 2.96 H new ATOM 0 HH11 ARG A 13 2.696 11.875 -14.897 1.00 3.49 H new ATOM 0 HH12 ARG A 13 3.911 13.104 -14.528 1.00 3.49 H new ATOM 0 HH21 ARG A 13 5.953 10.821 -12.764 1.00 3.64 H new ATOM 0 HH22 ARG A 13 5.788 12.496 -13.299 1.00 3.64 H new ATOM 215 N GLN A 14 5.959 5.606 -12.590 1.00 0.40 N ATOM 216 CA GLN A 14 7.036 5.120 -11.685 1.00 0.40 C ATOM 217 C GLN A 14 6.557 3.897 -10.909 1.00 0.28 C ATOM 218 O GLN A 14 7.029 3.613 -9.826 1.00 0.39 O ATOM 219 CB GLN A 14 7.355 6.228 -10.682 1.00 0.58 C ATOM 220 CG GLN A 14 7.888 7.450 -11.432 1.00 2.16 C ATOM 221 CD GLN A 14 9.297 7.151 -11.950 1.00 3.04 C ATOM 222 OE1 GLN A 14 10.028 6.369 -11.375 1.00 3.87 O ATOM 223 NE2 GLN A 14 9.718 7.749 -13.033 1.00 4.29 N ATOM 0 H GLN A 14 5.284 6.242 -12.165 1.00 0.40 H new ATOM 0 HA GLN A 14 7.914 4.855 -12.275 1.00 0.40 H new ATOM 0 HB2 GLN A 14 6.460 6.494 -10.119 1.00 0.58 H new ATOM 0 HB3 GLN A 14 8.093 5.879 -9.960 1.00 0.58 H new ATOM 0 HG2 GLN A 14 7.228 7.698 -12.263 1.00 2.16 H new ATOM 0 HG3 GLN A 14 7.907 8.317 -10.771 1.00 2.16 H new ATOM 0 HE21 GLN A 14 9.110 8.407 -13.521 1.00 4.29 H new ATOM 0 HE22 GLN A 14 10.654 7.558 -13.390 1.00 4.29 H new ATOM 232 N CYS A 15 5.627 3.199 -11.489 1.00 0.12 N ATOM 233 CA CYS A 15 5.077 1.989 -10.834 1.00 0.23 C ATOM 234 C CYS A 15 4.405 1.135 -11.900 1.00 0.32 C ATOM 235 O CYS A 15 3.513 0.360 -11.627 1.00 0.47 O ATOM 236 CB CYS A 15 4.039 2.472 -9.807 1.00 0.37 C ATOM 237 SG CYS A 15 4.484 2.389 -8.049 1.00 0.57 S ATOM 0 H CYS A 15 5.221 3.419 -12.399 1.00 0.12 H new ATOM 0 HA CYS A 15 5.850 1.398 -10.342 1.00 0.23 H new ATOM 0 HB2 CYS A 15 3.793 3.508 -10.041 1.00 0.37 H new ATOM 0 HB3 CYS A 15 3.130 1.888 -9.950 1.00 0.37 H new ATOM 242 N LYS A 16 4.867 1.320 -13.109 1.00 0.31 N ATOM 243 CA LYS A 16 4.309 0.562 -14.256 1.00 0.50 C ATOM 244 C LYS A 16 5.341 -0.279 -15.054 1.00 0.40 C ATOM 245 O LYS A 16 4.989 -1.315 -15.585 1.00 0.40 O ATOM 246 CB LYS A 16 3.694 1.583 -15.220 1.00 0.70 C ATOM 247 CG LYS A 16 2.480 0.961 -15.912 1.00 0.80 C ATOM 248 CD LYS A 16 1.933 1.950 -16.948 1.00 0.95 C ATOM 249 CE LYS A 16 1.407 3.204 -16.238 1.00 0.53 C ATOM 250 NZ LYS A 16 0.243 3.767 -16.979 1.00 1.29 N ATOM 0 H LYS A 16 5.615 1.971 -13.348 1.00 0.31 H new ATOM 0 HA LYS A 16 3.593 -0.148 -13.842 1.00 0.50 H new ATOM 0 HB2 LYS A 16 3.397 2.480 -14.676 1.00 0.70 H new ATOM 0 HB3 LYS A 16 4.432 1.890 -15.962 1.00 0.70 H new ATOM 0 HG2 LYS A 16 2.761 0.026 -16.396 1.00 0.80 H new ATOM 0 HG3 LYS A 16 1.711 0.721 -15.178 1.00 0.80 H new ATOM 0 HD2 LYS A 16 2.717 2.222 -17.655 1.00 0.95 H new ATOM 0 HD3 LYS A 16 1.133 1.484 -17.523 1.00 0.95 H new ATOM 0 HE2 LYS A 16 1.112 2.956 -15.218 1.00 0.53 H new ATOM 0 HE3 LYS A 16 2.198 3.950 -16.169 1.00 0.53 H new ATOM 0 HZ1 LYS A 16 -0.104 4.616 -16.488 1.00 1.29 H new ATOM 0 HZ2 LYS A 16 0.536 4.021 -17.944 1.00 1.29 H new ATOM 0 HZ3 LYS A 16 -0.517 3.058 -17.023 1.00 1.29 H new ATOM 279 N GLN A 18 7.198 -2.474 -14.409 1.00 0.29 N ATOM 280 CA GLN A 18 7.570 -3.758 -13.768 1.00 0.47 C ATOM 281 C GLN A 18 6.934 -4.913 -14.505 1.00 0.38 C ATOM 282 O GLN A 18 6.438 -4.784 -15.607 1.00 0.36 O ATOM 283 CB GLN A 18 7.058 -3.832 -12.311 1.00 0.82 C ATOM 284 CG GLN A 18 6.661 -2.466 -11.775 1.00 0.91 C ATOM 285 CD GLN A 18 7.913 -1.627 -11.522 1.00 0.21 C ATOM 286 OE1 GLN A 18 8.186 -1.256 -10.301 1.00 1.26 O flip ATOM 287 NE2 GLN A 18 8.654 -1.306 -12.430 1.00 1.41 N flip ATOM 0 HA GLN A 18 8.658 -3.816 -13.792 1.00 0.47 H new ATOM 0 HB2 GLN A 18 6.201 -4.503 -12.262 1.00 0.82 H new ATOM 0 HB3 GLN A 18 7.834 -4.259 -11.676 1.00 0.82 H new ATOM 0 HG2 GLN A 18 6.011 -1.960 -12.488 1.00 0.91 H new ATOM 0 HG3 GLN A 18 6.094 -2.578 -10.851 1.00 0.91 H new ATOM 0 HE21 GLN A 18 8.444 -1.594 -13.386 1.00 1.41 H new ATOM 0 HE22 GLN A 18 9.486 -0.749 -12.236 1.00 1.41 H new ATOM 296 N ARG A 19 6.982 -6.017 -13.853 1.00 0.42 N ATOM 297 CA ARG A 19 6.400 -7.262 -14.419 1.00 0.52 C ATOM 298 C ARG A 19 5.028 -7.470 -13.796 1.00 0.38 C ATOM 299 O ARG A 19 4.182 -8.164 -14.325 1.00 0.62 O ATOM 300 CB ARG A 19 7.305 -8.454 -14.049 1.00 0.68 C ATOM 301 CG ARG A 19 6.473 -9.746 -14.025 1.00 2.34 C ATOM 302 CD ARG A 19 7.404 -10.957 -14.137 1.00 2.19 C ATOM 303 NE ARG A 19 8.103 -10.905 -15.453 1.00 1.83 N ATOM 304 CZ ARG A 19 8.095 -11.953 -16.231 1.00 3.43 C ATOM 305 NH1 ARG A 19 8.947 -12.915 -16.008 1.00 3.11 N ATOM 306 NH2 ARG A 19 7.234 -11.998 -17.209 1.00 5.53 N ATOM 0 H ARG A 19 7.406 -6.124 -12.932 1.00 0.42 H new ATOM 0 HA ARG A 19 6.319 -7.186 -15.503 1.00 0.52 H new ATOM 0 HB2 ARG A 19 8.116 -8.545 -14.771 1.00 0.68 H new ATOM 0 HB3 ARG A 19 7.763 -8.287 -13.074 1.00 0.68 H new ATOM 0 HG2 ARG A 19 5.896 -9.802 -13.102 1.00 2.34 H new ATOM 0 HG3 ARG A 19 5.759 -9.746 -14.848 1.00 2.34 H new ATOM 0 HD2 ARG A 19 8.130 -10.952 -13.324 1.00 2.19 H new ATOM 0 HD3 ARG A 19 6.833 -11.881 -14.049 1.00 2.19 H new ATOM 0 HE ARG A 19 8.585 -10.055 -15.744 1.00 1.83 H new ATOM 0 HH11 ARG A 19 9.607 -12.842 -15.234 1.00 3.11 H new ATOM 0 HH12 ARG A 19 8.953 -13.740 -16.607 1.00 3.11 H new ATOM 0 HH21 ARG A 19 6.585 -11.224 -17.353 1.00 5.53 H new ATOM 0 HH22 ARG A 19 7.209 -12.807 -17.830 1.00 5.53 H new ATOM 320 N CYS A 20 4.842 -6.832 -12.678 1.00 0.32 N ATOM 321 CA CYS A 20 3.554 -6.944 -11.960 1.00 0.61 C ATOM 322 C CYS A 20 2.537 -5.947 -12.513 1.00 0.78 C ATOM 323 O CYS A 20 1.377 -5.975 -12.154 1.00 1.19 O ATOM 324 CB CYS A 20 3.845 -6.610 -10.498 1.00 0.76 C ATOM 325 SG CYS A 20 4.450 -4.940 -10.151 1.00 0.82 S ATOM 0 H CYS A 20 5.536 -6.233 -12.230 1.00 0.32 H new ATOM 0 HA CYS A 20 3.136 -7.944 -12.076 1.00 0.61 H new ATOM 0 HB2 CYS A 20 2.931 -6.767 -9.925 1.00 0.76 H new ATOM 0 HB3 CYS A 20 4.581 -7.323 -10.126 1.00 0.76 H new ATOM 330 N CYS A 21 3.007 -5.089 -13.380 1.00 0.53 N ATOM 331 CA CYS A 21 2.109 -4.064 -13.988 1.00 0.66 C ATOM 332 C CYS A 21 2.057 -4.224 -15.504 1.00 0.73 C ATOM 333 O CYS A 21 1.015 -4.489 -16.072 1.00 0.89 O ATOM 334 CB CYS A 21 2.681 -2.678 -13.666 1.00 0.57 C ATOM 335 SG CYS A 21 2.721 -2.192 -11.927 1.00 0.52 S ATOM 0 H CYS A 21 3.977 -5.054 -13.694 1.00 0.53 H new ATOM 0 HA CYS A 21 1.103 -4.184 -13.585 1.00 0.66 H new ATOM 0 HB2 CYS A 21 3.699 -2.633 -14.054 1.00 0.57 H new ATOM 0 HB3 CYS A 21 2.099 -1.936 -14.212 1.00 0.57 H new ATOM 340 N ALA A 22 3.185 -4.046 -16.129 1.00 0.71 N ATOM 341 CA ALA A 22 3.238 -4.180 -17.609 1.00 0.81 C ATOM 342 C ALA A 22 3.672 -5.585 -18.024 1.00 0.63 C ATOM 343 O ALA A 22 4.330 -5.779 -19.028 1.00 1.17 O ATOM 344 CB ALA A 22 4.255 -3.168 -18.144 1.00 1.03 C ATOM 0 H ALA A 22 4.071 -3.814 -15.680 1.00 0.71 H new ATOM 0 HA ALA A 22 2.244 -3.996 -18.017 1.00 0.81 H new ATOM 0 HB1 ALA A 22 4.311 -3.248 -19.230 1.00 1.03 H new ATOM 0 HB2 ALA A 22 3.944 -2.160 -17.870 1.00 1.03 H new ATOM 0 HB3 ALA A 22 5.235 -3.375 -17.714 1.00 1.03 H new