USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=0 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+ 180:sc= 1.26 (180deg=1.26) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.477 -4.140 1.968 1.00 0.00 N ATOM 18 CA CYS A 2 -4.600 -2.844 1.356 1.00 0.00 C ATOM 19 C CYS A 2 -4.280 -1.766 2.363 1.00 0.00 C ATOM 20 O CYS A 2 -4.917 -1.674 3.420 1.00 0.00 O ATOM 21 CB CYS A 2 -6.001 -2.635 0.780 1.00 0.00 C ATOM 22 SG CYS A 2 -6.470 -3.832 -0.525 1.00 0.00 S ATOM 0 HA CYS A 2 -3.888 -2.786 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.727 -2.697 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.066 -1.627 0.371 1.00 0.00 H new ATOM 27 N VAL A 3 -3.290 -0.984 2.060 1.00 0.00 N ATOM 28 CA VAL A 3 -2.892 0.104 2.917 1.00 0.00 C ATOM 29 C VAL A 3 -3.246 1.421 2.243 1.00 0.00 C ATOM 30 O VAL A 3 -3.076 1.570 1.020 1.00 0.00 O ATOM 31 CB VAL A 3 -1.377 0.047 3.301 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.086 -1.170 4.169 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.500 0.006 2.069 1.00 0.00 C ATOM 0 H VAL A 3 -2.731 -1.077 1.212 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.437 0.016 3.857 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.150 0.953 3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.027 -1.190 4.424 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.678 -1.116 5.082 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.345 -2.077 3.622 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.547 -0.033 2.369 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.742 -0.878 1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.673 0.900 1.470 1.00 0.00 H new ATOM 43 N GLU A 4 -3.771 2.341 3.013 1.00 0.00 N ATOM 44 CA GLU A 4 -4.234 3.606 2.500 1.00 0.00 C ATOM 45 C GLU A 4 -3.502 4.730 3.218 1.00 0.00 C ATOM 46 O GLU A 4 -3.757 5.004 4.388 1.00 0.00 O ATOM 47 CB GLU A 4 -5.753 3.700 2.707 1.00 0.00 C ATOM 48 CG GLU A 4 -6.432 4.926 2.120 1.00 0.00 C ATOM 49 CD GLU A 4 -7.934 4.892 2.316 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.665 4.407 1.418 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.418 5.333 3.368 1.00 0.00 O ATOM 0 H GLU A 4 -3.890 2.232 4.020 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.027 3.692 1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.214 2.812 2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.956 3.675 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.026 5.823 2.587 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.207 4.990 1.055 1.00 0.00 H new ATOM 58 N CYS A 5 -2.587 5.346 2.533 1.00 0.00 N ATOM 59 CA CYS A 5 -1.774 6.395 3.104 1.00 0.00 C ATOM 60 C CYS A 5 -1.908 7.642 2.268 1.00 0.00 C ATOM 61 O CYS A 5 -1.543 7.644 1.095 1.00 0.00 O ATOM 62 CB CYS A 5 -0.301 5.969 3.146 1.00 0.00 C ATOM 63 SG CYS A 5 0.802 7.106 4.083 1.00 0.00 S ATOM 0 H CYS A 5 -2.376 5.139 1.557 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.114 6.590 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.237 4.975 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.069 5.887 2.124 1.00 0.00 H new ATOM 92 N VAL A 8 -3.375 7.468 -1.123 1.00 0.00 N ATOM 93 CA VAL A 8 -2.709 6.424 -1.860 1.00 0.00 C ATOM 94 C VAL A 8 -3.057 5.092 -1.244 1.00 0.00 C ATOM 95 O VAL A 8 -2.645 4.790 -0.121 1.00 0.00 O ATOM 96 CB VAL A 8 -1.166 6.596 -1.861 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.494 5.490 -2.670 1.00 0.00 C ATOM 98 CG2 VAL A 8 -0.782 7.955 -2.408 1.00 0.00 C ATOM 0 HA VAL A 8 -3.048 6.478 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.819 6.524 -0.830 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.586 5.633 -2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.738 4.521 -2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.850 5.525 -3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.303 8.057 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.149 8.053 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.224 8.735 -1.788 1.00 0.00 H new ATOM 108 N LYS A 9 -3.824 4.325 -1.941 1.00 0.00 N ATOM 109 CA LYS A 9 -4.207 3.041 -1.476 1.00 0.00 C ATOM 110 C LYS A 9 -3.720 1.994 -2.421 1.00 0.00 C ATOM 111 O LYS A 9 -4.038 2.006 -3.619 1.00 0.00 O ATOM 112 CB LYS A 9 -5.709 2.956 -1.240 1.00 0.00 C ATOM 113 CG LYS A 9 -6.191 1.592 -0.753 1.00 0.00 C ATOM 114 CD LYS A 9 -7.554 1.696 -0.104 1.00 0.00 C ATOM 115 CE LYS A 9 -8.605 2.279 -1.027 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.831 2.597 -0.285 1.00 0.00 N ATOM 0 H LYS A 9 -4.204 4.575 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.739 2.864 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.993 3.712 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.225 3.201 -2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.236 0.898 -1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.475 1.183 -0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.872 0.705 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.479 2.316 0.790 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.218 3.180 -1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.830 1.570 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.538 2.995 -0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.209 1.731 0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.616 3.291 0.459 1.00 0.00 H new ATOM 130 N VAL A 10 -2.927 1.124 -1.901 1.00 0.00 N ATOM 131 CA VAL A 10 -2.333 0.073 -2.660 1.00 0.00 C ATOM 132 C VAL A 10 -2.644 -1.264 -2.020 1.00 0.00 C ATOM 133 O VAL A 10 -2.771 -1.364 -0.784 1.00 0.00 O ATOM 134 CB VAL A 10 -0.796 0.268 -2.811 1.00 0.00 C ATOM 135 CG1 VAL A 10 -0.482 1.450 -3.723 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.157 0.490 -1.456 1.00 0.00 C ATOM 0 H VAL A 10 -2.666 1.121 -0.915 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.760 0.097 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.387 -0.638 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.598 1.564 -3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.910 1.272 -4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.910 2.359 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.918 0.625 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.584 1.380 -0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.344 -0.375 -0.819 1.00 0.00 H new ATOM 146 N CYS A 11 -2.802 -2.261 -2.838 1.00 0.00 N ATOM 147 CA CYS A 11 -3.121 -3.583 -2.376 1.00 0.00 C ATOM 148 C CYS A 11 -2.069 -4.554 -2.860 1.00 0.00 C ATOM 149 O CYS A 11 -1.643 -4.493 -4.019 1.00 0.00 O ATOM 150 CB CYS A 11 -4.512 -3.999 -2.863 1.00 0.00 C ATOM 151 SG CYS A 11 -5.884 -2.938 -2.256 1.00 0.00 S ATOM 0 H CYS A 11 -2.713 -2.182 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.132 -3.590 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.519 -3.990 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.699 -5.026 -2.551 1.00 0.00 H new ATOM 156 N ARG A 12 -1.615 -5.404 -1.980 1.00 0.00 N ATOM 157 CA ARG A 12 -0.596 -6.370 -2.295 1.00 0.00 C ATOM 158 C ARG A 12 -0.745 -7.507 -1.280 1.00 0.00 C ATOM 159 O ARG A 12 -1.159 -7.240 -0.145 1.00 0.00 O ATOM 160 CB ARG A 12 0.777 -5.689 -2.147 1.00 0.00 C ATOM 161 CG ARG A 12 1.961 -6.430 -2.736 1.00 0.00 C ATOM 162 CD ARG A 12 1.911 -6.486 -4.253 1.00 0.00 C ATOM 163 NE ARG A 12 1.935 -5.150 -4.867 1.00 0.00 N ATOM 164 CZ ARG A 12 2.458 -4.859 -6.067 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.061 -5.799 -6.787 1.00 0.00 N ATOM 166 NH2 ARG A 12 2.370 -3.622 -6.542 1.00 0.00 N ATOM 0 H ARG A 12 -1.944 -5.447 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.686 -6.755 -3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.723 -4.705 -2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.967 -5.529 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.884 -5.942 -2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.986 -7.444 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.758 -7.066 -4.620 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.007 -7.009 -4.564 1.00 0.00 H new ATOM 0 HE ARG A 12 1.521 -4.383 -4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.129 -6.751 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.456 -5.568 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.906 -2.897 -5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.767 -3.397 -7.454 1.00 0.00 H new ATOM 180 N PRO A 13 -0.482 -8.783 -1.678 1.00 0.00 N ATOM 181 CA PRO A 13 -0.568 -9.953 -0.778 1.00 0.00 C ATOM 182 C PRO A 13 0.078 -9.732 0.599 1.00 0.00 C ATOM 183 O PRO A 13 -0.514 -10.066 1.627 1.00 0.00 O ATOM 184 CB PRO A 13 0.179 -11.030 -1.554 1.00 0.00 C ATOM 185 CG PRO A 13 -0.121 -10.713 -2.971 1.00 0.00 C ATOM 186 CD PRO A 13 -0.152 -9.210 -3.060 1.00 0.00 C ATOM 0 HA PRO A 13 -1.604 -10.197 -0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.250 -10.997 -1.354 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.165 -12.029 -1.285 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.639 -11.128 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.076 -11.142 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.808 -8.808 -3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.900 -8.866 -3.775 1.00 0.00 H new ATOM 194 N ASP A 14 1.276 -9.179 0.628 1.00 0.00 N ATOM 195 CA ASP A 14 1.933 -8.910 1.900 1.00 0.00 C ATOM 196 C ASP A 14 1.829 -7.441 2.248 1.00 0.00 C ATOM 197 O ASP A 14 2.051 -6.585 1.383 1.00 0.00 O ATOM 198 CB ASP A 14 3.412 -9.333 1.907 1.00 0.00 C ATOM 199 CG ASP A 14 3.612 -10.818 1.759 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.948 -11.273 0.651 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.443 -11.560 2.745 1.00 0.00 O ATOM 0 H ASP A 14 1.810 -8.910 -0.198 1.00 0.00 H new ATOM 0 HA ASP A 14 1.415 -9.509 2.649 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.932 -8.822 1.097 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.872 -9.003 2.839 1.00 0.00 H new ATOM 206 N PRO A 15 1.510 -7.121 3.527 1.00 0.00 N ATOM 207 CA PRO A 15 1.374 -5.731 4.012 1.00 0.00 C ATOM 208 C PRO A 15 2.635 -4.909 3.753 1.00 0.00 C ATOM 209 O PRO A 15 2.567 -3.752 3.350 1.00 0.00 O ATOM 210 CB PRO A 15 1.152 -5.891 5.533 1.00 0.00 C ATOM 211 CG PRO A 15 1.522 -7.303 5.843 1.00 0.00 C ATOM 212 CD PRO A 15 1.231 -8.089 4.602 1.00 0.00 C ATOM 0 HA PRO A 15 0.566 -5.204 3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.770 -5.191 6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.115 -5.689 5.802 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.575 -7.380 6.115 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.946 -7.681 6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.865 -8.972 4.525 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.198 -8.435 4.576 1.00 0.00 H new ATOM 220 N GLU A 16 3.778 -5.532 3.945 1.00 0.00 N ATOM 221 CA GLU A 16 5.057 -4.889 3.736 1.00 0.00 C ATOM 222 C GLU A 16 5.301 -4.579 2.260 1.00 0.00 C ATOM 223 O GLU A 16 5.841 -3.522 1.913 1.00 0.00 O ATOM 224 CB GLU A 16 6.182 -5.752 4.288 1.00 0.00 C ATOM 225 CG GLU A 16 6.175 -7.184 3.780 1.00 0.00 C ATOM 226 CD GLU A 16 7.428 -7.916 4.131 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.526 -8.466 5.242 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.351 -7.953 3.296 1.00 0.00 O ATOM 0 H GLU A 16 3.846 -6.502 4.252 1.00 0.00 H new ATOM 0 HA GLU A 16 5.039 -3.941 4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.137 -5.292 4.032 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.115 -5.764 5.376 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.319 -7.712 4.200 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.049 -7.182 2.697 1.00 0.00 H new ATOM 235 N GLU A 17 4.855 -5.463 1.397 1.00 0.00 N ATOM 236 CA GLU A 17 5.071 -5.305 -0.018 1.00 0.00 C ATOM 237 C GLU A 17 4.096 -4.239 -0.532 1.00 0.00 C ATOM 238 O GLU A 17 4.371 -3.533 -1.490 1.00 0.00 O ATOM 239 CB GLU A 17 4.857 -6.638 -0.726 1.00 0.00 C ATOM 240 CG GLU A 17 5.522 -6.753 -2.092 1.00 0.00 C ATOM 241 CD GLU A 17 7.035 -6.828 -1.990 1.00 0.00 C ATOM 242 OE1 GLU A 17 7.728 -5.911 -2.454 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.554 -7.806 -1.416 1.00 0.00 O ATOM 0 H GLU A 17 4.337 -6.303 1.655 1.00 0.00 H new ATOM 0 HA GLU A 17 6.094 -4.986 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.233 -7.437 -0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.786 -6.802 -0.845 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.150 -7.642 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.243 -5.895 -2.703 1.00 0.00 H new ATOM 250 N ALA A 18 2.957 -4.124 0.146 1.00 0.00 N ATOM 251 CA ALA A 18 1.999 -3.072 -0.138 1.00 0.00 C ATOM 252 C ALA A 18 2.589 -1.749 0.307 1.00 0.00 C ATOM 253 O ALA A 18 2.560 -0.755 -0.421 1.00 0.00 O ATOM 254 CB ALA A 18 0.677 -3.330 0.583 1.00 0.00 C ATOM 0 H ALA A 18 2.679 -4.753 0.899 1.00 0.00 H new ATOM 0 HA ALA A 18 1.794 -3.049 -1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.025 -2.528 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.261 -4.281 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.850 -3.365 1.659 1.00 0.00 H new ATOM 260 N ARG A 19 3.173 -1.753 1.504 1.00 0.00 N ATOM 261 CA ARG A 19 3.810 -0.570 2.048 1.00 0.00 C ATOM 262 C ARG A 19 4.963 -0.103 1.201 1.00 0.00 C ATOM 263 O ARG A 19 5.242 1.072 1.172 1.00 0.00 O ATOM 264 CB ARG A 19 4.247 -0.737 3.491 1.00 0.00 C ATOM 265 CG ARG A 19 3.098 -0.779 4.477 1.00 0.00 C ATOM 266 CD ARG A 19 3.604 -0.844 5.898 1.00 0.00 C ATOM 267 NE ARG A 19 4.440 0.320 6.249 1.00 0.00 N ATOM 268 CZ ARG A 19 5.215 0.406 7.339 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.216 -0.579 8.241 1.00 0.00 N ATOM 270 NH2 ARG A 19 5.961 1.486 7.545 1.00 0.00 N ATOM 0 H ARG A 19 3.215 -2.570 2.113 1.00 0.00 H new ATOM 0 HA ARG A 19 3.040 0.201 2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.825 -1.657 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.912 0.085 3.757 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.473 0.105 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.470 -1.646 4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.756 -0.899 6.581 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.182 -1.758 6.034 1.00 0.00 H new ATOM 0 HE ARG A 19 4.427 1.119 5.615 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.626 -1.399 8.101 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.807 -0.511 9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.945 2.253 6.873 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.550 1.548 8.376 1.00 0.00 H new ATOM 284 N ARG A 20 5.614 -1.027 0.506 1.00 0.00 N ATOM 285 CA ARG A 20 6.694 -0.687 -0.438 1.00 0.00 C ATOM 286 C ARG A 20 6.216 0.414 -1.398 1.00 0.00 C ATOM 287 O ARG A 20 6.931 1.381 -1.680 1.00 0.00 O ATOM 288 CB ARG A 20 7.059 -1.905 -1.273 1.00 0.00 C ATOM 289 CG ARG A 20 8.247 -1.697 -2.196 1.00 0.00 C ATOM 290 CD ARG A 20 8.315 -2.780 -3.254 1.00 0.00 C ATOM 291 NE ARG A 20 7.264 -2.624 -4.270 1.00 0.00 N ATOM 292 CZ ARG A 20 6.838 -3.579 -5.095 1.00 0.00 C ATOM 293 NH1 ARG A 20 7.058 -4.861 -4.822 1.00 0.00 N ATOM 294 NH2 ARG A 20 6.097 -3.242 -6.135 1.00 0.00 N ATOM 0 H ARG A 20 5.418 -2.026 0.573 1.00 0.00 H new ATOM 0 HA ARG A 20 7.557 -0.349 0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.275 -2.738 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.195 -2.193 -1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.172 -0.721 -2.675 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.168 -1.696 -1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.292 -2.755 -3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.219 -3.757 -2.780 1.00 0.00 H new ATOM 0 HE ARG A 20 6.824 -1.707 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.558 -5.123 -3.973 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.727 -5.583 -5.462 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.859 -2.263 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.762 -3.960 -6.777 1.00 0.00 H new ATOM 308 N GLU A 21 4.999 0.251 -1.863 1.00 0.00 N ATOM 309 CA GLU A 21 4.376 1.173 -2.776 1.00 0.00 C ATOM 310 C GLU A 21 3.837 2.376 -2.007 1.00 0.00 C ATOM 311 O GLU A 21 4.002 3.525 -2.427 1.00 0.00 O ATOM 312 CB GLU A 21 3.225 0.467 -3.482 1.00 0.00 C ATOM 313 CG GLU A 21 3.633 -0.790 -4.220 1.00 0.00 C ATOM 314 CD GLU A 21 4.538 -0.505 -5.375 1.00 0.00 C ATOM 315 OE1 GLU A 21 4.032 -0.266 -6.478 1.00 0.00 O ATOM 316 OE2 GLU A 21 5.773 -0.538 -5.220 1.00 0.00 O ATOM 0 H GLU A 21 4.407 -0.540 -1.611 1.00 0.00 H new ATOM 0 HA GLU A 21 5.108 1.515 -3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.462 0.212 -2.746 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.767 1.159 -4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.134 -1.468 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.741 -1.303 -4.579 1.00 0.00 H new ATOM 323 N ALA A 22 3.210 2.098 -0.870 1.00 0.00 N ATOM 324 CA ALA A 22 2.592 3.122 -0.037 1.00 0.00 C ATOM 325 C ALA A 22 3.582 4.158 0.461 1.00 0.00 C ATOM 326 O ALA A 22 3.408 5.327 0.206 1.00 0.00 O ATOM 327 CB ALA A 22 1.856 2.508 1.134 1.00 0.00 C ATOM 0 H ALA A 22 3.116 1.153 -0.499 1.00 0.00 H new ATOM 0 HA ALA A 22 1.878 3.637 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.406 3.298 1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.075 1.844 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.556 1.940 1.746 1.00 0.00 H new ATOM 333 N GLU A 23 4.645 3.716 1.120 1.00 0.00 N ATOM 334 CA GLU A 23 5.639 4.621 1.730 1.00 0.00 C ATOM 335 C GLU A 23 6.270 5.510 0.669 1.00 0.00 C ATOM 336 O GLU A 23 6.571 6.685 0.909 1.00 0.00 O ATOM 337 CB GLU A 23 6.748 3.816 2.422 1.00 0.00 C ATOM 338 CG GLU A 23 6.266 2.777 3.427 1.00 0.00 C ATOM 339 CD GLU A 23 5.559 3.348 4.618 1.00 0.00 C ATOM 340 OE1 GLU A 23 6.168 3.416 5.696 1.00 0.00 O ATOM 341 OE2 GLU A 23 4.379 3.703 4.523 1.00 0.00 O ATOM 0 H GLU A 23 4.852 2.726 1.252 1.00 0.00 H new ATOM 0 HA GLU A 23 5.122 5.237 2.465 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.339 3.312 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.414 4.511 2.933 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.595 2.083 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.123 2.198 3.772 1.00 0.00 H new ATOM 348 N GLU A 24 6.416 4.945 -0.501 1.00 0.00 N ATOM 349 CA GLU A 24 7.049 5.582 -1.625 1.00 0.00 C ATOM 350 C GLU A 24 6.135 6.643 -2.267 1.00 0.00 C ATOM 351 O GLU A 24 6.594 7.704 -2.664 1.00 0.00 O ATOM 352 CB GLU A 24 7.420 4.490 -2.617 1.00 0.00 C ATOM 353 CG GLU A 24 8.181 4.931 -3.840 1.00 0.00 C ATOM 354 CD GLU A 24 8.606 3.747 -4.660 1.00 0.00 C ATOM 355 OE1 GLU A 24 7.849 3.316 -5.539 1.00 0.00 O ATOM 356 OE2 GLU A 24 9.708 3.200 -4.408 1.00 0.00 O ATOM 0 H GLU A 24 6.088 4.001 -0.703 1.00 0.00 H new ATOM 0 HA GLU A 24 7.942 6.116 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.016 3.741 -2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.504 3.998 -2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.558 5.592 -4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.058 5.505 -3.541 1.00 0.00 H new ATOM 363 N ARG A 25 4.853 6.364 -2.330 1.00 0.00 N ATOM 364 CA ARG A 25 3.904 7.265 -2.989 1.00 0.00 C ATOM 365 C ARG A 25 3.135 8.150 -1.996 1.00 0.00 C ATOM 366 O ARG A 25 2.392 9.047 -2.388 1.00 0.00 O ATOM 367 CB ARG A 25 2.951 6.449 -3.865 1.00 0.00 C ATOM 368 CG ARG A 25 3.653 5.769 -5.031 1.00 0.00 C ATOM 369 CD ARG A 25 2.760 4.770 -5.753 1.00 0.00 C ATOM 370 NE ARG A 25 1.540 5.371 -6.300 1.00 0.00 N ATOM 371 CZ ARG A 25 0.593 4.711 -6.982 1.00 0.00 C ATOM 372 NH1 ARG A 25 0.767 3.432 -7.322 1.00 0.00 N ATOM 373 NH2 ARG A 25 -0.497 5.349 -7.358 1.00 0.00 N ATOM 0 H ARG A 25 4.432 5.522 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 25 4.474 7.951 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.460 5.693 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.169 7.104 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.990 6.527 -5.739 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.543 5.257 -4.665 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.324 4.309 -6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.486 3.973 -5.062 1.00 0.00 H new ATOM 0 HE ARG A 25 1.401 6.370 -6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.627 2.948 -7.063 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.040 2.939 -7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.614 6.336 -7.130 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.223 4.856 -7.877 1.00 0.00 H new ATOM 387 N CYS A 26 3.304 7.895 -0.731 1.00 0.00 N ATOM 388 CA CYS A 26 2.646 8.677 0.298 1.00 0.00 C ATOM 389 C CYS A 26 3.593 9.748 0.806 1.00 0.00 C ATOM 390 O CYS A 26 4.461 9.480 1.643 1.00 0.00 O ATOM 391 CB CYS A 26 2.185 7.771 1.449 1.00 0.00 C ATOM 392 SG CYS A 26 1.270 8.610 2.790 1.00 0.00 S ATOM 0 H CYS A 26 3.897 7.145 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 26 1.764 9.157 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.553 6.984 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.061 7.285 1.879 1.00 0.00 H new