USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 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 -170:sc= -0.846 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.032) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0568) USER MOD Single : A 14 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.81) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.205 F(o=-1.4,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 27 N ASP A 2 1.568 0.077 -2.817 1.00 1.06 N ATOM 28 CA ASP A 2 2.349 -0.760 -3.769 1.00 0.65 C ATOM 29 C ASP A 2 1.721 -0.732 -5.147 1.00 0.59 C ATOM 30 O ASP A 2 0.573 -0.373 -5.303 1.00 0.88 O ATOM 31 CB ASP A 2 2.366 -2.200 -3.252 1.00 0.79 C ATOM 32 CG ASP A 2 3.112 -2.254 -1.916 1.00 2.23 C ATOM 33 OD1 ASP A 2 4.291 -1.946 -1.943 1.00 2.81 O ATOM 34 OD2 ASP A 2 2.461 -2.601 -0.945 1.00 3.09 O ATOM 0 HA ASP A 2 3.363 -0.366 -3.843 1.00 0.65 H new ATOM 0 HB2 ASP A 2 1.347 -2.565 -3.126 1.00 0.79 H new ATOM 0 HB3 ASP A 2 2.851 -2.853 -3.978 1.00 0.79 H new ATOM 39 N CYS A 3 2.486 -1.130 -6.118 1.00 0.66 N ATOM 40 CA CYS A 3 1.956 -1.129 -7.498 1.00 0.66 C ATOM 41 C CYS A 3 1.141 -2.372 -7.831 1.00 0.66 C ATOM 42 O CYS A 3 0.190 -2.289 -8.584 1.00 0.85 O ATOM 43 CB CYS A 3 3.142 -1.087 -8.469 1.00 0.48 C ATOM 44 SG CYS A 3 4.530 -0.008 -8.037 1.00 0.41 S ATOM 0 H CYS A 3 3.448 -1.453 -6.015 1.00 0.66 H new ATOM 0 HA CYS A 3 1.301 -0.263 -7.588 1.00 0.66 H new ATOM 0 HB2 CYS A 3 3.525 -2.102 -8.578 1.00 0.48 H new ATOM 0 HB3 CYS A 3 2.768 -0.781 -9.446 1.00 0.48 H new ATOM 49 N CYS A 4 1.517 -3.490 -7.269 1.00 0.58 N ATOM 50 CA CYS A 4 0.761 -4.736 -7.566 1.00 0.65 C ATOM 51 C CYS A 4 0.059 -5.326 -6.348 1.00 0.57 C ATOM 52 O CYS A 4 -0.812 -6.160 -6.497 1.00 0.44 O ATOM 53 CB CYS A 4 1.762 -5.750 -8.102 1.00 0.77 C ATOM 54 SG CYS A 4 3.518 -5.341 -7.994 1.00 0.75 S ATOM 0 H CYS A 4 2.303 -3.592 -6.627 1.00 0.58 H new ATOM 0 HA CYS A 4 -0.023 -4.497 -8.284 1.00 0.65 H new ATOM 0 HB2 CYS A 4 1.604 -6.689 -7.571 1.00 0.77 H new ATOM 0 HB3 CYS A 4 1.525 -5.932 -9.150 1.00 0.77 H new ATOM 59 N THR A 5 0.423 -4.911 -5.165 1.00 0.65 N ATOM 60 CA THR A 5 -0.279 -5.503 -4.002 1.00 0.59 C ATOM 61 C THR A 5 -1.690 -4.902 -3.945 1.00 0.51 C ATOM 62 O THR A 5 -1.857 -3.724 -4.187 1.00 0.51 O ATOM 63 CB THR A 5 0.458 -5.130 -2.703 1.00 0.64 C ATOM 64 OG1 THR A 5 1.816 -4.970 -3.072 1.00 0.65 O ATOM 65 CG2 THR A 5 0.467 -6.279 -1.673 1.00 0.67 C ATOM 0 H THR A 5 1.144 -4.219 -4.961 1.00 0.65 H new ATOM 0 HA THR A 5 -0.314 -6.588 -4.103 1.00 0.59 H new ATOM 0 HB THR A 5 -0.027 -4.257 -2.267 1.00 0.64 H new ATOM 0 HG1 THR A 5 2.366 -4.886 -2.266 1.00 0.65 H new ATOM 0 HG21 THR A 5 1.000 -5.960 -0.777 1.00 0.67 H new ATOM 0 HG22 THR A 5 -0.558 -6.541 -1.412 1.00 0.67 H new ATOM 0 HG23 THR A 5 0.966 -7.148 -2.102 1.00 0.67 H new ATOM 103 N LYS A 8 -3.956 -2.748 -6.479 1.00 0.34 N ATOM 104 CA LYS A 8 -2.787 -2.531 -7.374 1.00 0.30 C ATOM 105 C LYS A 8 -2.743 -1.072 -7.824 1.00 0.41 C ATOM 106 O LYS A 8 -3.774 -0.480 -8.083 1.00 0.98 O ATOM 107 CB LYS A 8 -2.928 -3.420 -8.618 1.00 0.49 C ATOM 108 CG LYS A 8 -3.469 -4.796 -8.215 1.00 0.22 C ATOM 109 CD LYS A 8 -3.519 -5.701 -9.454 1.00 0.65 C ATOM 110 CE LYS A 8 -3.352 -7.165 -9.031 1.00 0.45 C ATOM 111 NZ LYS A 8 -4.507 -7.605 -8.195 1.00 2.16 N ATOM 0 HA LYS A 8 -1.874 -2.779 -6.832 1.00 0.30 H new ATOM 0 HB2 LYS A 8 -3.600 -2.951 -9.337 1.00 0.49 H new ATOM 0 HB3 LYS A 8 -1.961 -3.529 -9.110 1.00 0.49 H new ATOM 0 HG2 LYS A 8 -2.832 -5.241 -7.450 1.00 0.22 H new ATOM 0 HG3 LYS A 8 -4.464 -4.696 -7.782 1.00 0.22 H new ATOM 0 HD2 LYS A 8 -4.467 -5.569 -9.975 1.00 0.65 H new ATOM 0 HD3 LYS A 8 -2.730 -5.422 -10.152 1.00 0.65 H new ATOM 0 HE2 LYS A 8 -3.274 -7.798 -9.915 1.00 0.45 H new ATOM 0 HE3 LYS A 8 -2.424 -7.284 -8.471 1.00 0.45 H new ATOM 0 HZ1 LYS A 8 -4.437 -8.627 -8.017 1.00 2.16 H new ATOM 0 HZ2 LYS A 8 -4.494 -7.094 -7.289 1.00 2.16 H new ATOM 0 HZ3 LYS A 8 -5.396 -7.401 -8.695 1.00 2.16 H new ATOM 125 N LYS A 9 -1.556 -0.517 -7.907 1.00 0.09 N ATOM 126 CA LYS A 9 -1.444 0.907 -8.338 1.00 0.09 C ATOM 127 C LYS A 9 -0.437 1.088 -9.470 1.00 0.04 C ATOM 128 O LYS A 9 0.739 1.273 -9.235 1.00 0.67 O ATOM 129 CB LYS A 9 -0.996 1.761 -7.140 1.00 0.28 C ATOM 130 CG LYS A 9 -0.747 3.198 -7.614 1.00 0.38 C ATOM 131 CD LYS A 9 -0.682 4.134 -6.402 1.00 1.18 C ATOM 132 CE LYS A 9 0.229 5.320 -6.733 1.00 2.05 C ATOM 133 NZ LYS A 9 0.309 6.260 -5.579 1.00 2.79 N ATOM 0 H LYS A 9 -0.673 -0.984 -7.697 1.00 0.09 H new ATOM 0 HA LYS A 9 -2.422 1.220 -8.702 1.00 0.09 H new ATOM 0 HB2 LYS A 9 -1.760 1.748 -6.363 1.00 0.28 H new ATOM 0 HB3 LYS A 9 -0.088 1.347 -6.701 1.00 0.28 H new ATOM 0 HG2 LYS A 9 0.185 3.250 -8.177 1.00 0.38 H new ATOM 0 HG3 LYS A 9 -1.544 3.513 -8.287 1.00 0.38 H new ATOM 0 HD2 LYS A 9 -1.681 4.487 -6.146 1.00 1.18 H new ATOM 0 HD3 LYS A 9 -0.301 3.598 -5.533 1.00 1.18 H new ATOM 0 HE2 LYS A 9 1.226 4.960 -6.985 1.00 2.05 H new ATOM 0 HE3 LYS A 9 -0.152 5.844 -7.610 1.00 2.05 H new ATOM 0 HZ1 LYS A 9 0.931 7.057 -5.823 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -0.642 6.618 -5.356 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 0.694 5.762 -4.751 1.00 2.79 H new ATOM 147 N CYS A 10 -0.921 1.024 -10.682 1.00 0.67 N ATOM 148 CA CYS A 10 -0.004 1.195 -11.840 1.00 0.67 C ATOM 149 C CYS A 10 -0.640 2.073 -12.902 1.00 0.66 C ATOM 150 O CYS A 10 -1.212 1.610 -13.869 1.00 1.62 O ATOM 151 CB CYS A 10 0.383 -0.156 -12.441 1.00 0.57 C ATOM 152 SG CYS A 10 0.643 -1.540 -11.301 1.00 0.93 S ATOM 0 H CYS A 10 -1.901 0.863 -10.916 1.00 0.67 H new ATOM 0 HA CYS A 10 0.901 1.681 -11.477 1.00 0.67 H new ATOM 0 HB2 CYS A 10 -0.396 -0.445 -13.147 1.00 0.57 H new ATOM 0 HB3 CYS A 10 1.299 -0.018 -13.015 1.00 0.57 H new ATOM 157 N LYS A 11 -0.515 3.339 -12.664 1.00 1.15 N ATOM 158 CA LYS A 11 -1.064 4.350 -13.584 1.00 1.12 C ATOM 159 C LYS A 11 -0.026 5.456 -13.704 1.00 1.33 C ATOM 160 O LYS A 11 -0.281 6.529 -14.210 1.00 1.75 O ATOM 161 CB LYS A 11 -2.367 4.874 -12.950 1.00 1.15 C ATOM 162 CG LYS A 11 -2.805 6.190 -13.600 1.00 1.81 C ATOM 163 CD LYS A 11 -4.321 6.368 -13.405 1.00 1.68 C ATOM 164 CE LYS A 11 -4.635 7.841 -13.133 1.00 3.33 C ATOM 165 NZ LYS A 11 -4.244 8.689 -14.294 1.00 5.06 N ATOM 0 H LYS A 11 -0.041 3.723 -11.846 1.00 1.15 H new ATOM 0 HA LYS A 11 -1.281 3.955 -14.577 1.00 1.12 H new ATOM 0 HB2 LYS A 11 -3.155 4.129 -13.062 1.00 1.15 H new ATOM 0 HB3 LYS A 11 -2.220 5.024 -11.880 1.00 1.15 H new ATOM 0 HG2 LYS A 11 -2.268 7.027 -13.154 1.00 1.81 H new ATOM 0 HG3 LYS A 11 -2.561 6.184 -14.662 1.00 1.81 H new ATOM 0 HD2 LYS A 11 -4.854 6.030 -14.294 1.00 1.68 H new ATOM 0 HD3 LYS A 11 -4.665 5.753 -12.574 1.00 1.68 H new ATOM 0 HE2 LYS A 11 -5.700 7.959 -12.933 1.00 3.33 H new ATOM 0 HE3 LYS A 11 -4.104 8.172 -12.240 1.00 3.33 H new ATOM 0 HZ1 LYS A 11 -4.645 9.642 -14.179 1.00 5.06 H new ATOM 0 HZ2 LYS A 11 -3.207 8.753 -14.344 1.00 5.06 H new ATOM 0 HZ3 LYS A 11 -4.607 8.265 -15.172 1.00 5.06 H new ATOM 179 N ASP A 12 1.157 5.131 -13.238 1.00 1.11 N ATOM 180 CA ASP A 12 2.276 6.110 -13.283 1.00 1.26 C ATOM 181 C ASP A 12 3.578 5.414 -13.684 1.00 0.83 C ATOM 182 O ASP A 12 3.762 4.243 -13.423 1.00 0.50 O ATOM 183 CB ASP A 12 2.455 6.712 -11.883 1.00 1.59 C ATOM 184 CG ASP A 12 1.149 7.371 -11.432 1.00 1.46 C ATOM 185 OD1 ASP A 12 0.161 6.658 -11.406 1.00 1.68 O ATOM 186 OD2 ASP A 12 1.217 8.552 -11.132 1.00 1.82 O ATOM 0 H ASP A 12 1.391 4.226 -12.829 1.00 1.11 H new ATOM 0 HA ASP A 12 2.044 6.884 -14.014 1.00 1.26 H new ATOM 0 HB2 ASP A 12 2.743 5.934 -11.176 1.00 1.59 H new ATOM 0 HB3 ASP A 12 3.260 7.447 -11.893 1.00 1.59 H new ATOM 191 N ARG A 13 4.462 6.161 -14.290 1.00 1.06 N ATOM 192 CA ARG A 13 5.765 5.569 -14.723 1.00 0.96 C ATOM 193 C ARG A 13 6.566 5.018 -13.546 1.00 0.57 C ATOM 194 O ARG A 13 7.534 4.310 -13.738 1.00 0.75 O ATOM 195 CB ARG A 13 6.610 6.661 -15.400 1.00 1.40 C ATOM 196 CG ARG A 13 5.813 7.966 -15.459 1.00 1.86 C ATOM 197 CD ARG A 13 6.627 9.017 -16.211 1.00 2.50 C ATOM 198 NE ARG A 13 5.925 10.327 -16.108 1.00 1.06 N ATOM 199 CZ ARG A 13 4.979 10.615 -16.959 1.00 2.74 C ATOM 200 NH1 ARG A 13 5.263 10.641 -18.231 1.00 4.50 N ATOM 201 NH2 ARG A 13 3.779 10.867 -16.511 1.00 3.26 N ATOM 0 H ARG A 13 4.341 7.151 -14.504 1.00 1.06 H new ATOM 0 HA ARG A 13 5.542 4.749 -15.406 1.00 0.96 H new ATOM 0 HB2 ARG A 13 7.536 6.814 -14.846 1.00 1.40 H new ATOM 0 HB3 ARG A 13 6.888 6.348 -16.406 1.00 1.40 H new ATOM 0 HG2 ARG A 13 4.859 7.801 -15.959 1.00 1.86 H new ATOM 0 HG3 ARG A 13 5.588 8.315 -14.451 1.00 1.86 H new ATOM 0 HD2 ARG A 13 7.630 9.091 -15.790 1.00 2.50 H new ATOM 0 HD3 ARG A 13 6.741 8.730 -17.256 1.00 2.50 H new ATOM 0 HE ARG A 13 6.182 10.993 -15.379 1.00 1.06 H new ATOM 0 HH11 ARG A 13 6.212 10.438 -18.546 1.00 4.50 H new ATOM 0 HH12 ARG A 13 4.536 10.864 -18.911 1.00 4.50 H new ATOM 0 HH21 ARG A 13 3.592 10.837 -15.509 1.00 3.26 H new ATOM 0 HH22 ARG A 13 3.028 11.094 -17.163 1.00 3.26 H new ATOM 215 N GLN A 14 6.161 5.349 -12.351 1.00 0.30 N ATOM 216 CA GLN A 14 6.908 4.839 -11.169 1.00 0.29 C ATOM 217 C GLN A 14 6.345 3.499 -10.687 1.00 0.31 C ATOM 218 O GLN A 14 6.788 2.959 -9.694 1.00 0.36 O ATOM 219 CB GLN A 14 6.779 5.873 -10.041 1.00 0.61 C ATOM 220 CG GLN A 14 7.827 5.588 -8.961 1.00 1.59 C ATOM 221 CD GLN A 14 8.885 6.694 -8.969 1.00 0.57 C ATOM 222 OE1 GLN A 14 9.211 7.250 -10.000 1.00 2.10 O ATOM 223 NE2 GLN A 14 9.448 7.042 -7.844 1.00 1.46 N ATOM 0 H GLN A 14 5.357 5.942 -12.144 1.00 0.30 H new ATOM 0 HA GLN A 14 7.950 4.685 -11.448 1.00 0.29 H new ATOM 0 HB2 GLN A 14 6.916 6.879 -10.438 1.00 0.61 H new ATOM 0 HB3 GLN A 14 5.778 5.834 -9.611 1.00 0.61 H new ATOM 0 HG2 GLN A 14 7.350 5.534 -7.982 1.00 1.59 H new ATOM 0 HG3 GLN A 14 8.296 4.621 -9.141 1.00 1.59 H new ATOM 0 HE21 GLN A 14 9.180 6.580 -6.975 1.00 1.46 H new ATOM 0 HE22 GLN A 14 10.156 7.776 -7.834 1.00 1.46 H new ATOM 232 N CYS A 15 5.381 2.983 -11.401 1.00 0.31 N ATOM 233 CA CYS A 15 4.783 1.687 -11.000 1.00 0.32 C ATOM 234 C CYS A 15 4.322 0.926 -12.233 1.00 0.26 C ATOM 235 O CYS A 15 3.735 -0.131 -12.127 1.00 0.40 O ATOM 236 CB CYS A 15 3.574 1.978 -10.111 1.00 0.44 C ATOM 237 SG CYS A 15 3.810 1.859 -8.320 1.00 0.49 S ATOM 0 H CYS A 15 4.986 3.405 -12.241 1.00 0.31 H new ATOM 0 HA CYS A 15 5.519 1.086 -10.467 1.00 0.32 H new ATOM 0 HB2 CYS A 15 3.223 2.985 -10.338 1.00 0.44 H new ATOM 0 HB3 CYS A 15 2.776 1.291 -10.392 1.00 0.44 H new ATOM 242 N LYS A 16 4.603 1.480 -13.385 1.00 0.43 N ATOM 243 CA LYS A 16 4.190 0.806 -14.628 1.00 0.38 C ATOM 244 C LYS A 16 5.276 -0.134 -15.162 1.00 0.37 C ATOM 245 O LYS A 16 4.985 -1.242 -15.562 1.00 0.39 O ATOM 246 CB LYS A 16 3.873 1.858 -15.699 1.00 0.34 C ATOM 247 CG LYS A 16 2.469 1.597 -16.254 1.00 0.37 C ATOM 248 CD LYS A 16 2.122 2.666 -17.299 1.00 0.38 C ATOM 249 CE LYS A 16 2.004 4.038 -16.621 1.00 0.83 C ATOM 250 NZ LYS A 16 1.074 4.916 -17.387 1.00 0.20 N ATOM 0 H LYS A 16 5.097 2.364 -13.507 1.00 0.43 H new ATOM 0 HA LYS A 16 3.307 0.209 -14.399 1.00 0.38 H new ATOM 0 HB2 LYS A 16 3.929 2.859 -15.272 1.00 0.34 H new ATOM 0 HB3 LYS A 16 4.610 1.812 -16.501 1.00 0.34 H new ATOM 0 HG2 LYS A 16 2.423 0.605 -16.704 1.00 0.37 H new ATOM 0 HG3 LYS A 16 1.738 1.614 -15.445 1.00 0.37 H new ATOM 0 HD2 LYS A 16 2.891 2.697 -18.070 1.00 0.38 H new ATOM 0 HD3 LYS A 16 1.184 2.413 -17.794 1.00 0.38 H new ATOM 0 HE2 LYS A 16 1.642 3.917 -15.600 1.00 0.83 H new ATOM 0 HE3 LYS A 16 2.987 4.505 -16.557 1.00 0.83 H new ATOM 0 HZ1 LYS A 16 1.004 5.841 -16.917 1.00 0.20 H new ATOM 0 HZ2 LYS A 16 1.436 5.045 -18.353 1.00 0.20 H new ATOM 0 HZ3 LYS A 16 0.133 4.475 -17.426 1.00 0.20 H new ATOM 279 N GLN A 18 6.942 -1.763 -13.749 1.00 0.81 N ATOM 280 CA GLN A 18 6.904 -2.913 -12.838 1.00 0.98 C ATOM 281 C GLN A 18 6.330 -4.106 -13.567 1.00 1.15 C ATOM 282 O GLN A 18 5.166 -4.138 -13.914 1.00 2.20 O ATOM 283 CB GLN A 18 5.980 -2.570 -11.666 1.00 1.07 C ATOM 284 CG GLN A 18 6.751 -2.663 -10.349 1.00 0.90 C ATOM 285 CD GLN A 18 7.935 -1.692 -10.372 1.00 1.19 C ATOM 286 OE1 GLN A 18 7.865 -0.624 -11.116 1.00 3.12 O flip ATOM 287 NE2 GLN A 18 8.932 -1.898 -9.710 1.00 1.66 N flip ATOM 0 HA GLN A 18 7.909 -3.142 -12.483 1.00 0.98 H new ATOM 0 HB2 GLN A 18 5.578 -1.565 -11.791 1.00 1.07 H new ATOM 0 HB3 GLN A 18 5.131 -3.253 -11.649 1.00 1.07 H new ATOM 0 HG2 GLN A 18 6.092 -2.427 -9.514 1.00 0.90 H new ATOM 0 HG3 GLN A 18 7.107 -3.682 -10.197 1.00 0.90 H new ATOM 0 HE21 GLN A 18 8.993 -2.732 -9.126 1.00 1.66 H new ATOM 0 HE22 GLN A 18 9.708 -1.237 -9.738 1.00 1.66 H new ATOM 296 N ARG A 19 7.172 -5.051 -13.794 1.00 0.69 N ATOM 297 CA ARG A 19 6.734 -6.282 -14.504 1.00 0.78 C ATOM 298 C ARG A 19 5.377 -6.749 -13.983 1.00 0.60 C ATOM 299 O ARG A 19 4.692 -7.521 -14.622 1.00 0.67 O ATOM 300 CB ARG A 19 7.765 -7.384 -14.238 1.00 0.94 C ATOM 301 CG ARG A 19 9.121 -6.950 -14.796 1.00 1.96 C ATOM 302 CD ARG A 19 9.308 -7.566 -16.183 1.00 3.11 C ATOM 303 NE ARG A 19 10.527 -6.987 -16.806 1.00 4.11 N ATOM 304 CZ ARG A 19 10.421 -5.914 -17.538 1.00 5.21 C ATOM 305 NH1 ARG A 19 10.183 -6.045 -18.814 1.00 6.53 N ATOM 306 NH2 ARG A 19 10.559 -4.748 -16.970 1.00 5.20 N ATOM 0 H ARG A 19 8.154 -5.034 -13.520 1.00 0.69 H new ATOM 0 HA ARG A 19 6.650 -6.070 -15.570 1.00 0.78 H new ATOM 0 HB2 ARG A 19 7.843 -7.575 -13.168 1.00 0.94 H new ATOM 0 HB3 ARG A 19 7.447 -8.316 -14.706 1.00 0.94 H new ATOM 0 HG2 ARG A 19 9.173 -5.863 -14.857 1.00 1.96 H new ATOM 0 HG3 ARG A 19 9.922 -7.271 -14.130 1.00 1.96 H new ATOM 0 HD2 ARG A 19 9.403 -8.649 -16.105 1.00 3.11 H new ATOM 0 HD3 ARG A 19 8.435 -7.366 -16.805 1.00 3.11 H new ATOM 0 HE ARG A 19 11.437 -7.425 -16.662 1.00 4.11 H new ATOM 0 HH11 ARG A 19 10.083 -6.975 -19.221 1.00 6.53 H new ATOM 0 HH12 ARG A 19 10.097 -5.218 -19.404 1.00 6.53 H new ATOM 0 HH21 ARG A 19 10.747 -4.687 -15.969 1.00 5.20 H new ATOM 0 HH22 ARG A 19 10.479 -3.897 -17.527 1.00 5.20 H new ATOM 320 N CYS A 20 5.021 -6.265 -12.826 1.00 0.45 N ATOM 321 CA CYS A 20 3.723 -6.656 -12.233 1.00 0.50 C ATOM 322 C CYS A 20 2.610 -5.681 -12.633 1.00 0.72 C ATOM 323 O CYS A 20 1.631 -5.538 -11.933 1.00 1.56 O ATOM 324 CB CYS A 20 3.893 -6.634 -10.710 1.00 0.67 C ATOM 325 SG CYS A 20 4.047 -5.013 -9.915 1.00 0.67 S ATOM 0 H CYS A 20 5.577 -5.616 -12.269 1.00 0.45 H new ATOM 0 HA CYS A 20 3.440 -7.645 -12.592 1.00 0.50 H new ATOM 0 HB2 CYS A 20 3.039 -7.147 -10.268 1.00 0.67 H new ATOM 0 HB3 CYS A 20 4.779 -7.218 -10.461 1.00 0.67 H new ATOM 330 N CYS A 21 2.784 -5.029 -13.755 1.00 0.32 N ATOM 331 CA CYS A 21 1.742 -4.064 -14.211 1.00 0.66 C ATOM 332 C CYS A 21 1.646 -4.031 -15.737 1.00 0.86 C ATOM 333 O CYS A 21 0.735 -4.586 -16.318 1.00 0.92 O ATOM 334 CB CYS A 21 2.106 -2.658 -13.721 1.00 0.80 C ATOM 335 SG CYS A 21 2.345 -2.430 -11.941 1.00 0.68 S ATOM 0 H CYS A 21 3.594 -5.122 -14.368 1.00 0.32 H new ATOM 0 HA CYS A 21 0.784 -4.384 -13.802 1.00 0.66 H new ATOM 0 HB2 CYS A 21 3.023 -2.353 -14.225 1.00 0.80 H new ATOM 0 HB3 CYS A 21 1.321 -1.975 -14.045 1.00 0.80 H new ATOM 340 N ALA A 22 2.596 -3.382 -16.357 1.00 1.04 N ATOM 341 CA ALA A 22 2.583 -3.297 -17.842 1.00 1.34 C ATOM 342 C ALA A 22 2.259 -4.650 -18.468 1.00 1.47 C ATOM 343 O ALA A 22 2.859 -5.659 -18.157 1.00 1.68 O ATOM 344 CB ALA A 22 3.977 -2.860 -18.308 1.00 1.37 C ATOM 0 H ALA A 22 3.376 -2.910 -15.900 1.00 1.04 H new ATOM 0 HA ALA A 22 1.819 -2.583 -18.150 1.00 1.34 H new ATOM 0 HB1 ALA A 22 3.992 -2.791 -19.396 1.00 1.37 H new ATOM 0 HB2 ALA A 22 4.216 -1.887 -17.879 1.00 1.37 H new ATOM 0 HB3 ALA A 22 4.716 -3.592 -17.981 1.00 1.37 H new