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+ -131:sc= 1.28 (180deg=0.256) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.551 -4.230 1.585 1.00 0.00 N ATOM 18 CA CYS A 2 -4.685 -2.886 1.091 1.00 0.00 C ATOM 19 C CYS A 2 -4.409 -1.878 2.187 1.00 0.00 C ATOM 20 O CYS A 2 -5.160 -1.780 3.171 1.00 0.00 O ATOM 21 CB CYS A 2 -6.071 -2.652 0.491 1.00 0.00 C ATOM 22 SG CYS A 2 -6.477 -3.730 -0.930 1.00 0.00 S ATOM 0 HA CYS A 2 -3.946 -2.750 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.819 -2.802 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.144 -1.612 0.174 1.00 0.00 H new ATOM 27 N VAL A 3 -3.326 -1.177 2.047 1.00 0.00 N ATOM 28 CA VAL A 3 -2.978 -0.118 2.959 1.00 0.00 C ATOM 29 C VAL A 3 -3.445 1.180 2.346 1.00 0.00 C ATOM 30 O VAL A 3 -3.711 1.235 1.133 1.00 0.00 O ATOM 31 CB VAL A 3 -1.449 -0.046 3.247 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.957 -1.319 3.907 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.660 0.237 1.980 1.00 0.00 C ATOM 0 H VAL A 3 -2.652 -1.320 1.295 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.461 -0.310 3.917 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.286 0.782 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.114 -1.240 4.096 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.482 -1.466 4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.148 -2.167 3.249 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.403 0.281 2.216 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.838 -0.557 1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.978 1.191 1.559 1.00 0.00 H new ATOM 43 N GLU A 4 -3.572 2.196 3.127 1.00 0.00 N ATOM 44 CA GLU A 4 -4.033 3.441 2.613 1.00 0.00 C ATOM 45 C GLU A 4 -3.115 4.537 3.110 1.00 0.00 C ATOM 46 O GLU A 4 -2.908 4.687 4.311 1.00 0.00 O ATOM 47 CB GLU A 4 -5.485 3.640 3.033 1.00 0.00 C ATOM 48 CG GLU A 4 -6.253 4.690 2.264 1.00 0.00 C ATOM 49 CD GLU A 4 -7.721 4.616 2.586 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.248 5.517 3.259 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.362 3.613 2.224 1.00 0.00 O ATOM 0 H GLU A 4 -3.363 2.191 4.125 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.008 3.463 1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.007 2.688 2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.505 3.904 4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.871 5.681 2.510 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.102 4.547 1.194 1.00 0.00 H new ATOM 58 N CYS A 5 -2.528 5.249 2.198 1.00 0.00 N ATOM 59 CA CYS A 5 -1.587 6.280 2.530 1.00 0.00 C ATOM 60 C CYS A 5 -1.932 7.526 1.744 1.00 0.00 C ATOM 61 O CYS A 5 -1.990 7.493 0.509 1.00 0.00 O ATOM 62 CB CYS A 5 -0.159 5.806 2.205 1.00 0.00 C ATOM 63 SG CYS A 5 1.174 6.943 2.725 1.00 0.00 S ATOM 0 H CYS A 5 -2.687 5.133 1.197 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.636 6.505 3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.003 4.839 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.081 5.648 1.129 1.00 0.00 H new ATOM 92 N VAL A 8 -4.529 7.393 -0.952 1.00 0.00 N ATOM 93 CA VAL A 8 -4.146 6.431 -1.959 1.00 0.00 C ATOM 94 C VAL A 8 -4.179 5.034 -1.365 1.00 0.00 C ATOM 95 O VAL A 8 -3.482 4.753 -0.385 1.00 0.00 O ATOM 96 CB VAL A 8 -2.722 6.723 -2.509 1.00 0.00 C ATOM 97 CG1 VAL A 8 -2.358 5.769 -3.640 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.607 8.165 -2.969 1.00 0.00 C ATOM 0 HA VAL A 8 -4.854 6.505 -2.785 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.014 6.563 -1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.356 6.000 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.384 4.743 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.073 5.881 -4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.602 8.346 -3.350 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.334 8.354 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.802 8.832 -2.129 1.00 0.00 H new ATOM 108 N LYS A 9 -5.003 4.181 -1.923 1.00 0.00 N ATOM 109 CA LYS A 9 -5.089 2.812 -1.469 1.00 0.00 C ATOM 110 C LYS A 9 -4.100 1.974 -2.256 1.00 0.00 C ATOM 111 O LYS A 9 -4.074 2.030 -3.494 1.00 0.00 O ATOM 112 CB LYS A 9 -6.503 2.254 -1.660 1.00 0.00 C ATOM 113 CG LYS A 9 -7.608 3.071 -0.995 1.00 0.00 C ATOM 114 CD LYS A 9 -8.976 2.429 -1.201 1.00 0.00 C ATOM 115 CE LYS A 9 -9.139 1.145 -0.390 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.254 1.418 1.057 1.00 0.00 N ATOM 0 H LYS A 9 -5.627 4.411 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.854 2.778 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.711 2.188 -2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.534 1.238 -1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.404 3.161 0.072 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.613 4.081 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.754 3.137 -0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.116 2.209 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.026 0.611 -0.730 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.285 0.492 -0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.600 0.801 1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.015 2.413 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.229 1.232 1.369 1.00 0.00 H new ATOM 130 N VAL A 10 -3.285 1.239 -1.563 1.00 0.00 N ATOM 131 CA VAL A 10 -2.279 0.402 -2.172 1.00 0.00 C ATOM 132 C VAL A 10 -2.556 -1.046 -1.810 1.00 0.00 C ATOM 133 O VAL A 10 -2.560 -1.404 -0.632 1.00 0.00 O ATOM 134 CB VAL A 10 -0.855 0.803 -1.698 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.199 -0.114 -2.288 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.553 2.252 -2.059 1.00 0.00 C ATOM 0 H VAL A 10 -3.295 1.198 -0.544 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.321 0.532 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.828 0.700 -0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.185 0.192 -1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.005 -1.140 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.166 -0.054 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.449 2.511 -1.717 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.612 2.377 -3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.280 2.906 -1.578 1.00 0.00 H new ATOM 146 N CYS A 11 -2.791 -1.861 -2.800 1.00 0.00 N ATOM 147 CA CYS A 11 -3.130 -3.247 -2.572 1.00 0.00 C ATOM 148 C CYS A 11 -2.043 -4.168 -3.081 1.00 0.00 C ATOM 149 O CYS A 11 -1.789 -4.245 -4.280 1.00 0.00 O ATOM 150 CB CYS A 11 -4.475 -3.590 -3.218 1.00 0.00 C ATOM 151 SG CYS A 11 -5.896 -2.648 -2.549 1.00 0.00 S ATOM 0 H CYS A 11 -2.755 -1.591 -3.783 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.218 -3.395 -1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.406 -3.408 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.666 -4.655 -3.087 1.00 0.00 H new ATOM 156 N ARG A 12 -1.386 -4.836 -2.165 1.00 0.00 N ATOM 157 CA ARG A 12 -0.343 -5.792 -2.476 1.00 0.00 C ATOM 158 C ARG A 12 -0.600 -7.034 -1.629 1.00 0.00 C ATOM 159 O ARG A 12 -1.282 -6.924 -0.614 1.00 0.00 O ATOM 160 CB ARG A 12 1.052 -5.204 -2.174 1.00 0.00 C ATOM 161 CG ARG A 12 1.451 -3.989 -3.019 1.00 0.00 C ATOM 162 CD ARG A 12 1.466 -4.315 -4.504 1.00 0.00 C ATOM 163 NE ARG A 12 1.981 -3.201 -5.317 1.00 0.00 N ATOM 164 CZ ARG A 12 2.255 -3.285 -6.620 1.00 0.00 C ATOM 165 NH1 ARG A 12 1.829 -4.326 -7.312 1.00 0.00 N ATOM 166 NH2 ARG A 12 2.918 -2.308 -7.234 1.00 0.00 N ATOM 0 H ARG A 12 -1.561 -4.732 -1.166 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.360 -6.041 -3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.088 -4.921 -1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.797 -5.987 -2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.754 -3.172 -2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.438 -3.642 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.081 -5.199 -4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.455 -4.562 -4.829 1.00 0.00 H new ATOM 0 HE ARG A 12 2.139 -2.306 -4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.293 -5.061 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.036 -4.395 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.220 -1.488 -6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.124 -2.379 -8.230 1.00 0.00 H new ATOM 180 N PRO A 13 -0.088 -8.228 -2.026 1.00 0.00 N ATOM 181 CA PRO A 13 -0.345 -9.482 -1.292 1.00 0.00 C ATOM 182 C PRO A 13 0.080 -9.409 0.177 1.00 0.00 C ATOM 183 O PRO A 13 -0.728 -9.648 1.072 1.00 0.00 O ATOM 184 CB PRO A 13 0.475 -10.531 -2.047 1.00 0.00 C ATOM 185 CG PRO A 13 0.673 -9.952 -3.402 1.00 0.00 C ATOM 186 CD PRO A 13 0.762 -8.466 -3.210 1.00 0.00 C ATOM 0 HA PRO A 13 -1.410 -9.711 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.429 -10.719 -1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.051 -11.484 -2.097 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.581 -10.341 -3.863 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.155 -10.211 -4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.789 -8.143 -3.040 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.398 -7.924 -4.083 1.00 0.00 H new ATOM 194 N ASP A 14 1.322 -9.069 0.423 1.00 0.00 N ATOM 195 CA ASP A 14 1.799 -8.928 1.789 1.00 0.00 C ATOM 196 C ASP A 14 1.745 -7.490 2.211 1.00 0.00 C ATOM 197 O ASP A 14 1.952 -6.584 1.383 1.00 0.00 O ATOM 198 CB ASP A 14 3.224 -9.464 1.984 1.00 0.00 C ATOM 199 CG ASP A 14 3.305 -10.958 1.918 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.677 -11.505 0.858 1.00 0.00 O ATOM 201 OD2 ASP A 14 2.998 -11.620 2.921 1.00 0.00 O ATOM 0 H ASP A 14 2.022 -8.884 -0.296 1.00 0.00 H new ATOM 0 HA ASP A 14 1.137 -9.529 2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.874 -9.037 1.220 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.603 -9.128 2.949 1.00 0.00 H new ATOM 206 N PRO A 15 1.493 -7.239 3.511 1.00 0.00 N ATOM 207 CA PRO A 15 1.411 -5.883 4.062 1.00 0.00 C ATOM 208 C PRO A 15 2.733 -5.136 3.909 1.00 0.00 C ATOM 209 O PRO A 15 2.752 -3.918 3.760 1.00 0.00 O ATOM 210 CB PRO A 15 1.094 -6.118 5.551 1.00 0.00 C ATOM 211 CG PRO A 15 1.543 -7.510 5.817 1.00 0.00 C ATOM 212 CD PRO A 15 1.261 -8.262 4.557 1.00 0.00 C ATOM 0 HA PRO A 15 0.666 -5.272 3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.620 -5.404 6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.029 -6.000 5.753 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.604 -7.541 6.064 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.006 -7.942 6.662 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.924 -9.119 4.440 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.240 -8.643 4.532 1.00 0.00 H new ATOM 220 N GLU A 16 3.822 -5.891 3.905 1.00 0.00 N ATOM 221 CA GLU A 16 5.149 -5.356 3.780 1.00 0.00 C ATOM 222 C GLU A 16 5.308 -4.680 2.408 1.00 0.00 C ATOM 223 O GLU A 16 5.717 -3.521 2.319 1.00 0.00 O ATOM 224 CB GLU A 16 6.153 -6.486 3.933 1.00 0.00 C ATOM 225 CG GLU A 16 7.568 -6.023 4.150 1.00 0.00 C ATOM 226 CD GLU A 16 7.748 -5.343 5.482 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.471 -4.140 5.599 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.174 -6.007 6.448 1.00 0.00 O ATOM 0 H GLU A 16 3.796 -6.907 3.990 1.00 0.00 H new ATOM 0 HA GLU A 16 5.325 -4.611 4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.854 -7.113 4.773 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.119 -7.111 3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.242 -6.878 4.087 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.850 -5.336 3.352 1.00 0.00 H new ATOM 235 N GLU A 17 4.941 -5.400 1.346 1.00 0.00 N ATOM 236 CA GLU A 17 5.007 -4.863 -0.017 1.00 0.00 C ATOM 237 C GLU A 17 4.030 -3.727 -0.193 1.00 0.00 C ATOM 238 O GLU A 17 4.311 -2.754 -0.896 1.00 0.00 O ATOM 239 CB GLU A 17 4.751 -5.937 -1.091 1.00 0.00 C ATOM 240 CG GLU A 17 5.911 -6.887 -1.360 1.00 0.00 C ATOM 241 CD GLU A 17 6.313 -7.711 -0.179 1.00 0.00 C ATOM 242 OE1 GLU A 17 7.209 -7.298 0.575 1.00 0.00 O ATOM 243 OE2 GLU A 17 5.758 -8.788 0.011 1.00 0.00 O ATOM 0 H GLU A 17 4.594 -6.358 1.403 1.00 0.00 H new ATOM 0 HA GLU A 17 6.024 -4.495 -0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.884 -6.526 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.490 -5.438 -2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.638 -7.553 -2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.771 -6.307 -1.694 1.00 0.00 H new ATOM 250 N ALA A 18 2.889 -3.847 0.459 1.00 0.00 N ATOM 251 CA ALA A 18 1.872 -2.819 0.405 1.00 0.00 C ATOM 252 C ALA A 18 2.414 -1.533 1.002 1.00 0.00 C ATOM 253 O ALA A 18 2.307 -0.461 0.401 1.00 0.00 O ATOM 254 CB ALA A 18 0.612 -3.277 1.124 1.00 0.00 C ATOM 0 H ALA A 18 2.644 -4.652 1.035 1.00 0.00 H new ATOM 0 HA ALA A 18 1.605 -2.630 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.142 -2.491 1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.229 -4.179 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.845 -3.489 2.167 1.00 0.00 H new ATOM 260 N ARG A 19 3.043 -1.663 2.156 1.00 0.00 N ATOM 261 CA ARG A 19 3.667 -0.549 2.840 1.00 0.00 C ATOM 262 C ARG A 19 4.780 0.043 1.982 1.00 0.00 C ATOM 263 O ARG A 19 4.872 1.256 1.830 1.00 0.00 O ATOM 264 CB ARG A 19 4.260 -1.004 4.168 1.00 0.00 C ATOM 265 CG ARG A 19 4.927 0.117 4.924 1.00 0.00 C ATOM 266 CD ARG A 19 5.653 -0.364 6.156 1.00 0.00 C ATOM 267 NE ARG A 19 6.754 -1.295 5.862 1.00 0.00 N ATOM 268 CZ ARG A 19 8.052 -1.002 6.012 1.00 0.00 C ATOM 269 NH1 ARG A 19 8.475 0.258 5.966 1.00 0.00 N ATOM 270 NH2 ARG A 19 8.924 -1.973 6.059 1.00 0.00 N ATOM 0 H ARG A 19 3.135 -2.552 2.647 1.00 0.00 H new ATOM 0 HA ARG A 19 2.902 0.206 3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.471 -1.433 4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.987 -1.795 3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.633 0.624 4.266 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.176 0.852 5.213 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.050 0.497 6.694 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.941 -0.854 6.820 1.00 0.00 H new ATOM 0 HE ARG A 19 6.512 -2.226 5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.808 1.015 5.815 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.466 0.468 6.082 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.613 -2.942 5.982 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.916 -1.763 6.173 1.00 0.00 H new ATOM 284 N ARG A 20 5.602 -0.835 1.418 1.00 0.00 N ATOM 285 CA ARG A 20 6.742 -0.458 0.590 1.00 0.00 C ATOM 286 C ARG A 20 6.289 0.478 -0.536 1.00 0.00 C ATOM 287 O ARG A 20 6.824 1.586 -0.703 1.00 0.00 O ATOM 288 CB ARG A 20 7.369 -1.714 -0.023 1.00 0.00 C ATOM 289 CG ARG A 20 8.755 -1.505 -0.604 1.00 0.00 C ATOM 290 CD ARG A 20 9.771 -1.296 0.505 1.00 0.00 C ATOM 291 NE ARG A 20 9.837 -2.470 1.391 1.00 0.00 N ATOM 292 CZ ARG A 20 10.454 -2.513 2.575 1.00 0.00 C ATOM 293 NH1 ARG A 20 11.012 -1.417 3.077 1.00 0.00 N ATOM 294 NH2 ARG A 20 10.501 -3.654 3.255 1.00 0.00 N ATOM 0 H ARG A 20 5.494 -1.844 1.525 1.00 0.00 H new ATOM 0 HA ARG A 20 7.475 0.055 1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.422 -2.489 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.712 -2.087 -0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.037 -2.369 -1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.751 -0.641 -1.269 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.753 -1.108 0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.504 -0.413 1.085 1.00 0.00 H new ATOM 0 HE ARG A 20 9.373 -3.321 1.074 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.970 -0.540 2.558 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.482 -1.453 3.981 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.067 -4.494 2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.971 -3.690 4.159 1.00 0.00 H new ATOM 308 N GLU A 21 5.278 0.038 -1.263 1.00 0.00 N ATOM 309 CA GLU A 21 4.717 0.782 -2.374 1.00 0.00 C ATOM 310 C GLU A 21 4.011 2.056 -1.895 1.00 0.00 C ATOM 311 O GLU A 21 4.042 3.088 -2.574 1.00 0.00 O ATOM 312 CB GLU A 21 3.741 -0.100 -3.133 1.00 0.00 C ATOM 313 CG GLU A 21 4.371 -1.320 -3.770 1.00 0.00 C ATOM 314 CD GLU A 21 5.311 -0.977 -4.882 1.00 0.00 C ATOM 315 OE1 GLU A 21 4.835 -0.682 -5.996 1.00 0.00 O ATOM 316 OE2 GLU A 21 6.535 -1.027 -4.675 1.00 0.00 O ATOM 0 H GLU A 21 4.818 -0.857 -1.096 1.00 0.00 H new ATOM 0 HA GLU A 21 5.532 1.081 -3.033 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.956 -0.425 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.261 0.494 -3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.908 -1.885 -3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.585 -1.970 -4.153 1.00 0.00 H new ATOM 323 N ALA A 22 3.389 1.981 -0.726 1.00 0.00 N ATOM 324 CA ALA A 22 2.698 3.123 -0.140 1.00 0.00 C ATOM 325 C ALA A 22 3.676 4.215 0.234 1.00 0.00 C ATOM 326 O ALA A 22 3.464 5.374 -0.083 1.00 0.00 O ATOM 327 CB ALA A 22 1.883 2.706 1.071 1.00 0.00 C ATOM 0 H ALA A 22 3.349 1.133 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 22 2.015 3.517 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.378 3.578 1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.141 1.965 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.544 2.275 1.823 1.00 0.00 H new ATOM 333 N GLU A 23 4.768 3.841 0.870 1.00 0.00 N ATOM 334 CA GLU A 23 5.779 4.801 1.278 1.00 0.00 C ATOM 335 C GLU A 23 6.569 5.310 0.081 1.00 0.00 C ATOM 336 O GLU A 23 7.203 6.359 0.141 1.00 0.00 O ATOM 337 CB GLU A 23 6.690 4.225 2.349 1.00 0.00 C ATOM 338 CG GLU A 23 5.949 3.844 3.618 1.00 0.00 C ATOM 339 CD GLU A 23 6.864 3.405 4.722 1.00 0.00 C ATOM 340 OE1 GLU A 23 7.163 4.227 5.616 1.00 0.00 O ATOM 341 OE2 GLU A 23 7.286 2.254 4.734 1.00 0.00 O ATOM 0 H GLU A 23 4.980 2.874 1.117 1.00 0.00 H new ATOM 0 HA GLU A 23 5.266 5.657 1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.196 3.345 1.952 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.463 4.955 2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.361 4.696 3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.247 3.041 3.395 1.00 0.00 H new ATOM 348 N GLU A 24 6.530 4.556 -1.000 1.00 0.00 N ATOM 349 CA GLU A 24 7.112 4.984 -2.256 1.00 0.00 C ATOM 350 C GLU A 24 6.227 6.088 -2.846 1.00 0.00 C ATOM 351 O GLU A 24 6.704 7.038 -3.456 1.00 0.00 O ATOM 352 CB GLU A 24 7.177 3.806 -3.223 1.00 0.00 C ATOM 353 CG GLU A 24 7.782 4.136 -4.570 1.00 0.00 C ATOM 354 CD GLU A 24 7.626 3.016 -5.544 1.00 0.00 C ATOM 355 OE1 GLU A 24 6.639 3.022 -6.314 1.00 0.00 O ATOM 356 OE2 GLU A 24 8.480 2.108 -5.569 1.00 0.00 O ATOM 0 H GLU A 24 6.096 3.634 -1.032 1.00 0.00 H new ATOM 0 HA GLU A 24 8.122 5.359 -2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.758 3.006 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.169 3.421 -3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.308 5.033 -4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.841 4.363 -4.446 1.00 0.00 H new ATOM 363 N ARG A 25 4.933 5.936 -2.637 1.00 0.00 N ATOM 364 CA ARG A 25 3.929 6.883 -3.094 1.00 0.00 C ATOM 365 C ARG A 25 3.956 8.132 -2.215 1.00 0.00 C ATOM 366 O ARG A 25 3.919 9.260 -2.706 1.00 0.00 O ATOM 367 CB ARG A 25 2.541 6.217 -3.033 1.00 0.00 C ATOM 368 CG ARG A 25 1.372 7.103 -3.429 1.00 0.00 C ATOM 369 CD ARG A 25 1.446 7.531 -4.883 1.00 0.00 C ATOM 370 NE ARG A 25 0.291 8.353 -5.257 1.00 0.00 N ATOM 371 CZ ARG A 25 0.189 9.078 -6.371 1.00 0.00 C ATOM 372 NH1 ARG A 25 1.177 9.090 -7.252 1.00 0.00 N ATOM 373 NH2 ARG A 25 -0.905 9.795 -6.596 1.00 0.00 N ATOM 0 H ARG A 25 4.542 5.138 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 25 4.142 7.177 -4.122 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.548 5.342 -3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.374 5.858 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.438 6.568 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.356 7.987 -2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.365 8.093 -5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.489 6.649 -5.522 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.499 8.372 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.021 8.543 -7.080 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.095 9.646 -8.103 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.666 9.791 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.985 10.350 -7.448 1.00 0.00 H new ATOM 387 N CYS A 26 4.012 7.918 -0.934 1.00 0.00 N ATOM 388 CA CYS A 26 4.054 8.989 0.026 1.00 0.00 C ATOM 389 C CYS A 26 5.505 9.386 0.308 1.00 0.00 C ATOM 390 O CYS A 26 6.104 8.976 1.311 1.00 0.00 O ATOM 391 CB CYS A 26 3.347 8.547 1.311 1.00 0.00 C ATOM 392 SG CYS A 26 1.605 8.032 1.063 1.00 0.00 S ATOM 0 H CYS A 26 4.030 6.987 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 26 3.538 9.861 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.901 7.718 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.374 9.367 2.029 1.00 0.00 H new