USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 172 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 9 LYS NZ :NH3+ 168:sc= -0.0156 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.637 -4.070 2.132 1.00 0.00 N ATOM 18 CA CYS A 2 -4.610 -2.739 1.555 1.00 0.00 C ATOM 19 C CYS A 2 -4.127 -1.734 2.570 1.00 0.00 C ATOM 20 O CYS A 2 -4.525 -1.776 3.734 1.00 0.00 O ATOM 21 CB CYS A 2 -5.995 -2.324 1.028 1.00 0.00 C ATOM 22 SG CYS A 2 -6.716 -3.426 -0.248 1.00 0.00 S ATOM 0 HA CYS A 2 -3.918 -2.761 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.685 -2.272 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.921 -1.318 0.615 1.00 0.00 H new ATOM 27 N VAL A 3 -3.237 -0.877 2.150 1.00 0.00 N ATOM 28 CA VAL A 3 -2.763 0.191 2.991 1.00 0.00 C ATOM 29 C VAL A 3 -3.248 1.525 2.434 1.00 0.00 C ATOM 30 O VAL A 3 -3.079 1.809 1.235 1.00 0.00 O ATOM 31 CB VAL A 3 -1.207 0.177 3.175 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.770 -1.092 3.888 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.478 0.294 1.844 1.00 0.00 C ATOM 0 H VAL A 3 -2.820 -0.898 1.219 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.177 0.042 3.988 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.945 1.045 3.780 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.313 -1.087 4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.244 -1.140 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.066 -1.960 3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.598 0.280 2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.754 -0.544 1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.756 1.229 1.358 1.00 0.00 H new ATOM 43 N GLU A 4 -3.882 2.304 3.273 1.00 0.00 N ATOM 44 CA GLU A 4 -4.446 3.574 2.873 1.00 0.00 C ATOM 45 C GLU A 4 -3.543 4.691 3.349 1.00 0.00 C ATOM 46 O GLU A 4 -3.310 4.835 4.560 1.00 0.00 O ATOM 47 CB GLU A 4 -5.813 3.772 3.528 1.00 0.00 C ATOM 48 CG GLU A 4 -6.798 2.635 3.343 1.00 0.00 C ATOM 49 CD GLU A 4 -7.165 2.374 1.911 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.536 3.336 1.196 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.212 1.191 1.511 1.00 0.00 O ATOM 0 H GLU A 4 -4.024 2.077 4.257 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.545 3.585 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.665 3.930 4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.258 4.683 3.129 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.373 1.727 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.705 2.858 3.905 1.00 0.00 H new ATOM 58 N CYS A 5 -3.015 5.461 2.443 1.00 0.00 N ATOM 59 CA CYS A 5 -2.204 6.583 2.825 1.00 0.00 C ATOM 60 C CYS A 5 -2.176 7.610 1.724 1.00 0.00 C ATOM 61 O CYS A 5 -1.990 7.270 0.553 1.00 0.00 O ATOM 62 CB CYS A 5 -0.783 6.156 3.200 1.00 0.00 C ATOM 63 SG CYS A 5 0.235 7.521 3.865 1.00 0.00 S ATOM 0 H CYS A 5 -3.130 5.335 1.437 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.655 7.029 3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.835 5.358 3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.292 5.742 2.319 1.00 0.00 H new ATOM 92 N VAL A 8 -4.143 7.229 -1.471 1.00 0.00 N ATOM 93 CA VAL A 8 -3.682 6.088 -2.233 1.00 0.00 C ATOM 94 C VAL A 8 -3.933 4.820 -1.444 1.00 0.00 C ATOM 95 O VAL A 8 -3.681 4.777 -0.234 1.00 0.00 O ATOM 96 CB VAL A 8 -2.156 6.200 -2.567 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.648 4.980 -3.331 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.877 7.455 -3.363 1.00 0.00 C ATOM 0 HA VAL A 8 -4.234 6.063 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.623 6.248 -1.618 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.585 5.099 -3.542 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.800 4.084 -2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.196 4.884 -4.269 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.812 7.515 -3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.441 7.428 -4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.177 8.328 -2.783 1.00 0.00 H new ATOM 108 N LYS A 9 -4.446 3.816 -2.112 1.00 0.00 N ATOM 109 CA LYS A 9 -4.664 2.543 -1.510 1.00 0.00 C ATOM 110 C LYS A 9 -3.847 1.495 -2.245 1.00 0.00 C ATOM 111 O LYS A 9 -4.072 1.218 -3.435 1.00 0.00 O ATOM 112 CB LYS A 9 -6.157 2.176 -1.487 1.00 0.00 C ATOM 113 CG LYS A 9 -6.855 2.138 -2.844 1.00 0.00 C ATOM 114 CD LYS A 9 -8.310 1.703 -2.724 1.00 0.00 C ATOM 115 CE LYS A 9 -9.163 2.714 -1.961 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.234 4.026 -2.649 1.00 0.00 N ATOM 0 H LYS A 9 -4.722 3.869 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.338 2.584 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.264 1.198 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.678 2.893 -0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.808 3.125 -3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.325 1.453 -3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.726 1.561 -3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.357 0.738 -2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.170 2.316 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.751 2.853 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.976 4.608 -2.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.318 4.512 -2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.458 3.879 -3.654 1.00 0.00 H new ATOM 130 N VAL A 10 -2.875 0.960 -1.582 1.00 0.00 N ATOM 131 CA VAL A 10 -2.055 -0.056 -2.185 1.00 0.00 C ATOM 132 C VAL A 10 -2.511 -1.406 -1.690 1.00 0.00 C ATOM 133 O VAL A 10 -2.346 -1.735 -0.510 1.00 0.00 O ATOM 134 CB VAL A 10 -0.539 0.140 -1.902 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.285 -0.938 -2.602 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.085 1.520 -2.352 1.00 0.00 C ATOM 0 H VAL A 10 -2.624 1.204 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.174 0.017 -3.266 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.382 0.054 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.343 -0.782 -2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.017 -1.920 -2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.118 -0.883 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.979 1.638 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.262 1.630 -3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.646 2.282 -1.811 1.00 0.00 H new ATOM 146 N CYS A 11 -3.132 -2.143 -2.560 1.00 0.00 N ATOM 147 CA CYS A 11 -3.625 -3.444 -2.225 1.00 0.00 C ATOM 148 C CYS A 11 -2.678 -4.516 -2.712 1.00 0.00 C ATOM 149 O CYS A 11 -2.424 -4.649 -3.909 1.00 0.00 O ATOM 150 CB CYS A 11 -5.038 -3.647 -2.758 1.00 0.00 C ATOM 151 SG CYS A 11 -6.273 -2.523 -2.015 1.00 0.00 S ATOM 0 H CYS A 11 -3.311 -1.859 -3.523 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.678 -3.524 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.033 -3.504 -3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.341 -4.678 -2.575 1.00 0.00 H new ATOM 156 N ARG A 12 -2.125 -5.231 -1.786 1.00 0.00 N ATOM 157 CA ARG A 12 -1.199 -6.277 -2.044 1.00 0.00 C ATOM 158 C ARG A 12 -1.307 -7.244 -0.862 1.00 0.00 C ATOM 159 O ARG A 12 -1.346 -6.791 0.279 1.00 0.00 O ATOM 160 CB ARG A 12 0.214 -5.682 -2.098 1.00 0.00 C ATOM 161 CG ARG A 12 1.269 -6.569 -2.721 1.00 0.00 C ATOM 162 CD ARG A 12 1.024 -6.761 -4.216 1.00 0.00 C ATOM 163 NE ARG A 12 0.954 -5.475 -4.939 1.00 0.00 N ATOM 164 CZ ARG A 12 1.888 -5.013 -5.792 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.059 -5.632 -5.920 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.665 -3.897 -6.472 1.00 0.00 N ATOM 0 H ARG A 12 -2.316 -5.094 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.403 -6.783 -2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.175 -4.746 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.525 -5.435 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.254 -6.129 -2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.271 -7.539 -2.224 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.823 -7.370 -4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.094 -7.310 -4.363 1.00 0.00 H new ATOM 0 HE ARG A 12 0.133 -4.891 -4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.258 -6.467 -5.368 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.758 -5.272 -6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.788 -3.391 -6.348 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.370 -3.544 -7.119 1.00 0.00 H new ATOM 180 N PRO A 13 -1.403 -8.568 -1.102 1.00 0.00 N ATOM 181 CA PRO A 13 -1.492 -9.565 -0.014 1.00 0.00 C ATOM 182 C PRO A 13 -0.279 -9.497 0.912 1.00 0.00 C ATOM 183 O PRO A 13 -0.381 -9.732 2.115 1.00 0.00 O ATOM 184 CB PRO A 13 -1.524 -10.906 -0.750 1.00 0.00 C ATOM 185 CG PRO A 13 -2.003 -10.574 -2.120 1.00 0.00 C ATOM 186 CD PRO A 13 -1.475 -9.203 -2.427 1.00 0.00 C ATOM 0 HA PRO A 13 -2.361 -9.401 0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.537 -11.367 -0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.192 -11.612 -0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.641 -11.302 -2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.092 -10.591 -2.167 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.497 -9.246 -2.907 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.137 -8.658 -3.100 1.00 0.00 H new ATOM 194 N ASP A 14 0.859 -9.157 0.331 1.00 0.00 N ATOM 195 CA ASP A 14 2.097 -8.971 1.066 1.00 0.00 C ATOM 196 C ASP A 14 2.082 -7.588 1.698 1.00 0.00 C ATOM 197 O ASP A 14 2.208 -6.580 0.981 1.00 0.00 O ATOM 198 CB ASP A 14 3.317 -9.082 0.133 1.00 0.00 C ATOM 199 CG ASP A 14 3.509 -10.449 -0.473 1.00 0.00 C ATOM 200 OD1 ASP A 14 2.915 -10.740 -1.531 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.286 -11.247 0.079 1.00 0.00 O ATOM 0 H ASP A 14 0.950 -9.001 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 14 2.174 -9.747 1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.214 -8.352 -0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.214 -8.816 0.693 1.00 0.00 H new ATOM 206 N PRO A 15 1.941 -7.497 3.039 1.00 0.00 N ATOM 207 CA PRO A 15 1.815 -6.209 3.736 1.00 0.00 C ATOM 208 C PRO A 15 3.034 -5.308 3.542 1.00 0.00 C ATOM 209 O PRO A 15 2.900 -4.100 3.335 1.00 0.00 O ATOM 210 CB PRO A 15 1.657 -6.597 5.215 1.00 0.00 C ATOM 211 CG PRO A 15 2.173 -7.994 5.313 1.00 0.00 C ATOM 212 CD PRO A 15 1.899 -8.636 3.985 1.00 0.00 C ATOM 0 HA PRO A 15 0.977 -5.630 3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.220 -5.923 5.861 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.614 -6.540 5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.240 -8.000 5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.677 -8.537 6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.648 -9.389 3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.930 -9.134 3.972 1.00 0.00 H new ATOM 220 N GLU A 16 4.214 -5.899 3.550 1.00 0.00 N ATOM 221 CA GLU A 16 5.431 -5.134 3.414 1.00 0.00 C ATOM 222 C GLU A 16 5.646 -4.686 1.993 1.00 0.00 C ATOM 223 O GLU A 16 6.286 -3.666 1.753 1.00 0.00 O ATOM 224 CB GLU A 16 6.623 -5.902 3.940 1.00 0.00 C ATOM 225 CG GLU A 16 6.500 -6.216 5.409 1.00 0.00 C ATOM 226 CD GLU A 16 6.414 -4.967 6.260 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.458 -4.362 6.558 1.00 0.00 O ATOM 228 OE2 GLU A 16 5.308 -4.570 6.653 1.00 0.00 O ATOM 0 H GLU A 16 4.352 -6.905 3.649 1.00 0.00 H new ATOM 0 HA GLU A 16 5.324 -4.236 4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.729 -6.831 3.380 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.530 -5.322 3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.613 -6.827 5.574 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.359 -6.809 5.724 1.00 0.00 H new ATOM 235 N GLU A 17 5.100 -5.420 1.046 1.00 0.00 N ATOM 236 CA GLU A 17 5.199 -4.998 -0.336 1.00 0.00 C ATOM 237 C GLU A 17 4.240 -3.846 -0.567 1.00 0.00 C ATOM 238 O GLU A 17 4.571 -2.883 -1.259 1.00 0.00 O ATOM 239 CB GLU A 17 4.970 -6.146 -1.337 1.00 0.00 C ATOM 240 CG GLU A 17 5.083 -5.699 -2.795 1.00 0.00 C ATOM 241 CD GLU A 17 5.186 -6.831 -3.790 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.315 -7.120 -4.264 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.162 -7.424 -4.157 1.00 0.00 O ATOM 0 H GLU A 17 4.594 -6.292 1.201 1.00 0.00 H new ATOM 0 HA GLU A 17 6.221 -4.665 -0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.697 -6.936 -1.148 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.982 -6.575 -1.170 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.213 -5.091 -3.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.959 -5.059 -2.899 1.00 0.00 H new ATOM 250 N ALA A 18 3.073 -3.927 0.068 1.00 0.00 N ATOM 251 CA ALA A 18 2.089 -2.862 0.007 1.00 0.00 C ATOM 252 C ALA A 18 2.698 -1.583 0.565 1.00 0.00 C ATOM 253 O ALA A 18 2.666 -0.535 -0.071 1.00 0.00 O ATOM 254 CB ALA A 18 0.836 -3.242 0.791 1.00 0.00 C ATOM 0 H ALA A 18 2.789 -4.727 0.633 1.00 0.00 H new ATOM 0 HA ALA A 18 1.800 -2.701 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.111 -2.431 0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.402 -4.148 0.367 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.099 -3.420 1.834 1.00 0.00 H new ATOM 260 N ARG A 19 3.306 -1.706 1.732 1.00 0.00 N ATOM 261 CA ARG A 19 3.967 -0.593 2.393 1.00 0.00 C ATOM 262 C ARG A 19 5.133 -0.051 1.582 1.00 0.00 C ATOM 263 O ARG A 19 5.317 1.152 1.503 1.00 0.00 O ATOM 264 CB ARG A 19 4.443 -0.994 3.777 1.00 0.00 C ATOM 265 CG ARG A 19 3.330 -1.191 4.781 1.00 0.00 C ATOM 266 CD ARG A 19 3.882 -1.682 6.094 1.00 0.00 C ATOM 267 NE ARG A 19 2.878 -1.670 7.154 1.00 0.00 N ATOM 268 CZ ARG A 19 2.993 -2.303 8.321 1.00 0.00 C ATOM 269 NH1 ARG A 19 3.936 -3.225 8.500 1.00 0.00 N ATOM 270 NH2 ARG A 19 2.119 -2.061 9.286 1.00 0.00 N ATOM 0 H ARG A 19 3.356 -2.583 2.250 1.00 0.00 H new ATOM 0 HA ARG A 19 3.228 0.203 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.015 -1.919 3.699 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.124 -0.229 4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.799 -0.251 4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.606 -1.908 4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.264 -2.695 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.725 -1.057 6.388 1.00 0.00 H new ATOM 0 HE ARG A 19 2.024 -1.137 6.989 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.578 -3.452 7.741 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.017 -3.705 9.397 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.363 -1.393 9.134 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.202 -2.542 10.181 1.00 0.00 H new ATOM 284 N ARG A 20 5.894 -0.938 0.962 1.00 0.00 N ATOM 285 CA ARG A 20 7.061 -0.538 0.186 1.00 0.00 C ATOM 286 C ARG A 20 6.659 0.318 -1.009 1.00 0.00 C ATOM 287 O ARG A 20 7.307 1.313 -1.318 1.00 0.00 O ATOM 288 CB ARG A 20 7.826 -1.752 -0.303 1.00 0.00 C ATOM 289 CG ARG A 20 9.119 -1.413 -1.014 1.00 0.00 C ATOM 290 CD ARG A 20 9.728 -2.632 -1.641 1.00 0.00 C ATOM 291 NE ARG A 20 8.859 -3.182 -2.684 1.00 0.00 N ATOM 292 CZ ARG A 20 8.748 -4.469 -2.978 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.417 -5.381 -2.282 1.00 0.00 N ATOM 294 NH2 ARG A 20 7.955 -4.840 -3.966 1.00 0.00 N ATOM 0 H ARG A 20 5.725 -1.944 0.980 1.00 0.00 H new ATOM 0 HA ARG A 20 7.702 0.050 0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.048 -2.397 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.189 -2.323 -0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.929 -0.662 -1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.822 -0.975 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.698 -2.378 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.905 -3.388 -0.876 1.00 0.00 H new ATOM 0 HE ARG A 20 8.297 -2.525 -3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.023 -5.093 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.325 -6.370 -2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.436 -4.139 -4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.862 -5.828 -4.201 1.00 0.00 H new ATOM 308 N GLU A 21 5.601 -0.065 -1.676 1.00 0.00 N ATOM 309 CA GLU A 21 5.144 0.690 -2.818 1.00 0.00 C ATOM 310 C GLU A 21 4.445 1.965 -2.346 1.00 0.00 C ATOM 311 O GLU A 21 4.532 3.018 -2.982 1.00 0.00 O ATOM 312 CB GLU A 21 4.204 -0.155 -3.684 1.00 0.00 C ATOM 313 CG GLU A 21 4.791 -1.496 -4.129 1.00 0.00 C ATOM 314 CD GLU A 21 6.097 -1.366 -4.879 1.00 0.00 C ATOM 315 OE1 GLU A 21 7.178 -1.608 -4.284 1.00 0.00 O ATOM 316 OE2 GLU A 21 6.078 -1.033 -6.088 1.00 0.00 O ATOM 0 H GLU A 21 5.042 -0.888 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 21 6.004 0.965 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.285 -0.341 -3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.930 0.420 -4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.946 -2.124 -3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.067 -2.008 -4.763 1.00 0.00 H new ATOM 323 N ALA A 22 3.782 1.871 -1.210 1.00 0.00 N ATOM 324 CA ALA A 22 3.064 2.994 -0.646 1.00 0.00 C ATOM 325 C ALA A 22 3.997 4.087 -0.164 1.00 0.00 C ATOM 326 O ALA A 22 3.764 5.255 -0.451 1.00 0.00 O ATOM 327 CB ALA A 22 2.156 2.551 0.487 1.00 0.00 C ATOM 0 H ALA A 22 3.727 1.017 -0.655 1.00 0.00 H new ATOM 0 HA ALA A 22 2.453 3.406 -1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.630 3.416 0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.432 1.828 0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.754 2.090 1.273 1.00 0.00 H new ATOM 333 N GLU A 23 5.076 3.704 0.534 1.00 0.00 N ATOM 334 CA GLU A 23 6.026 4.652 1.162 1.00 0.00 C ATOM 335 C GLU A 23 6.600 5.664 0.170 1.00 0.00 C ATOM 336 O GLU A 23 6.944 6.782 0.553 1.00 0.00 O ATOM 337 CB GLU A 23 7.166 3.919 1.902 1.00 0.00 C ATOM 338 CG GLU A 23 8.062 3.081 1.009 1.00 0.00 C ATOM 339 CD GLU A 23 9.177 2.393 1.753 1.00 0.00 C ATOM 340 OE1 GLU A 23 9.048 1.216 2.108 1.00 0.00 O ATOM 341 OE2 GLU A 23 10.223 3.031 1.995 1.00 0.00 O ATOM 0 H GLU A 23 5.321 2.725 0.683 1.00 0.00 H new ATOM 0 HA GLU A 23 5.443 5.210 1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.779 4.657 2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.730 3.274 2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 23 7.456 2.330 0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.491 3.719 0.236 1.00 0.00 H new ATOM 348 N GLU A 24 6.667 5.283 -1.107 1.00 0.00 N ATOM 349 CA GLU A 24 7.175 6.169 -2.151 1.00 0.00 C ATOM 350 C GLU A 24 6.269 7.386 -2.335 1.00 0.00 C ATOM 351 O GLU A 24 6.713 8.440 -2.785 1.00 0.00 O ATOM 352 CB GLU A 24 7.347 5.431 -3.478 1.00 0.00 C ATOM 353 CG GLU A 24 8.359 4.305 -3.429 1.00 0.00 C ATOM 354 CD GLU A 24 8.561 3.650 -4.771 1.00 0.00 C ATOM 355 OE1 GLU A 24 9.464 4.074 -5.529 1.00 0.00 O ATOM 356 OE2 GLU A 24 7.825 2.706 -5.104 1.00 0.00 O ATOM 0 H GLU A 24 6.375 4.365 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 24 8.156 6.516 -1.827 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.383 5.026 -3.785 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.650 6.146 -4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.312 4.693 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.029 3.556 -2.709 1.00 0.00 H new ATOM 363 N ARG A 25 5.001 7.243 -1.998 1.00 0.00 N ATOM 364 CA ARG A 25 4.073 8.362 -2.094 1.00 0.00 C ATOM 365 C ARG A 25 3.581 8.785 -0.722 1.00 0.00 C ATOM 366 O ARG A 25 3.308 9.956 -0.484 1.00 0.00 O ATOM 367 CB ARG A 25 2.886 8.069 -3.028 1.00 0.00 C ATOM 368 CG ARG A 25 3.274 7.761 -4.478 1.00 0.00 C ATOM 369 CD ARG A 25 4.283 8.774 -5.025 1.00 0.00 C ATOM 370 NE ARG A 25 3.845 10.171 -4.877 1.00 0.00 N ATOM 371 CZ ARG A 25 4.599 11.165 -4.367 1.00 0.00 C ATOM 372 NH1 ARG A 25 5.767 10.892 -3.783 1.00 0.00 N ATOM 373 NH2 ARG A 25 4.158 12.416 -4.389 1.00 0.00 N ATOM 0 H ARG A 25 4.590 6.374 -1.658 1.00 0.00 H new ATOM 0 HA ARG A 25 4.631 9.188 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.327 7.223 -2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.214 8.928 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.698 6.759 -4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.380 7.765 -5.102 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.235 8.643 -4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.460 8.566 -6.080 1.00 0.00 H new ATOM 0 HE ARG A 25 2.900 10.405 -5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.093 9.928 -3.721 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.334 11.648 -3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.246 12.628 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.731 13.166 -4.002 1.00 0.00 H new ATOM 387 N CYS A 26 3.499 7.837 0.170 1.00 0.00 N ATOM 388 CA CYS A 26 3.063 8.058 1.532 1.00 0.00 C ATOM 389 C CYS A 26 4.201 8.652 2.354 1.00 0.00 C ATOM 390 O CYS A 26 4.974 7.930 2.985 1.00 0.00 O ATOM 391 CB CYS A 26 2.592 6.718 2.139 1.00 0.00 C ATOM 392 SG CYS A 26 2.107 6.772 3.898 1.00 0.00 S ATOM 0 H CYS A 26 3.738 6.865 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 26 2.232 8.763 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.744 6.356 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.392 5.987 2.024 1.00 0.00 H new