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+ 139:sc= 0.591 (180deg=-0.222) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.369 -4.034 1.883 1.00 0.00 N ATOM 18 CA CYS A 2 -4.484 -2.691 1.397 1.00 0.00 C ATOM 19 C CYS A 2 -4.025 -1.727 2.455 1.00 0.00 C ATOM 20 O CYS A 2 -4.547 -1.716 3.578 1.00 0.00 O ATOM 21 CB CYS A 2 -5.930 -2.374 1.004 1.00 0.00 C ATOM 22 SG CYS A 2 -6.626 -3.468 -0.277 1.00 0.00 S ATOM 0 HA CYS A 2 -3.856 -2.591 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.556 -2.435 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.979 -1.344 0.649 1.00 0.00 H new ATOM 27 N VAL A 3 -3.016 -0.979 2.140 1.00 0.00 N ATOM 28 CA VAL A 3 -2.563 0.060 3.013 1.00 0.00 C ATOM 29 C VAL A 3 -3.037 1.374 2.446 1.00 0.00 C ATOM 30 O VAL A 3 -3.121 1.535 1.223 1.00 0.00 O ATOM 31 CB VAL A 3 -1.020 0.072 3.200 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.536 -1.218 3.851 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.314 0.300 1.880 1.00 0.00 C ATOM 0 H VAL A 3 -2.484 -1.069 1.275 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.978 -0.115 4.006 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.774 0.900 3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.547 -1.182 3.969 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.004 -1.330 4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.804 -2.066 3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.764 0.304 2.040 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.575 -0.498 1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.622 1.259 1.463 1.00 0.00 H new ATOM 43 N GLU A 4 -3.377 2.277 3.286 1.00 0.00 N ATOM 44 CA GLU A 4 -3.885 3.535 2.849 1.00 0.00 C ATOM 45 C GLU A 4 -2.879 4.603 3.121 1.00 0.00 C ATOM 46 O GLU A 4 -2.420 4.762 4.246 1.00 0.00 O ATOM 47 CB GLU A 4 -5.213 3.830 3.526 1.00 0.00 C ATOM 48 CG GLU A 4 -6.299 2.850 3.134 1.00 0.00 C ATOM 49 CD GLU A 4 -7.566 3.040 3.902 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.839 2.236 4.814 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.328 3.978 3.601 1.00 0.00 O ATOM 0 H GLU A 4 -3.314 2.172 4.299 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.065 3.504 1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.079 3.804 4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.531 4.840 3.269 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.508 2.955 2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.936 1.834 3.289 1.00 0.00 H new ATOM 58 N CYS A 5 -2.500 5.291 2.098 1.00 0.00 N ATOM 59 CA CYS A 5 -1.552 6.345 2.217 1.00 0.00 C ATOM 60 C CYS A 5 -2.034 7.476 1.350 1.00 0.00 C ATOM 61 O CYS A 5 -2.324 7.273 0.165 1.00 0.00 O ATOM 62 CB CYS A 5 -0.166 5.864 1.784 1.00 0.00 C ATOM 63 SG CYS A 5 1.187 7.004 2.201 1.00 0.00 S ATOM 0 H CYS A 5 -2.842 5.137 1.149 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.464 6.678 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.032 4.898 2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.171 5.703 0.706 1.00 0.00 H new ATOM 92 N VAL A 8 -5.057 7.053 -0.922 1.00 0.00 N ATOM 93 CA VAL A 8 -4.826 6.031 -1.917 1.00 0.00 C ATOM 94 C VAL A 8 -4.617 4.694 -1.224 1.00 0.00 C ATOM 95 O VAL A 8 -3.812 4.593 -0.295 1.00 0.00 O ATOM 96 CB VAL A 8 -3.572 6.368 -2.785 1.00 0.00 C ATOM 97 CG1 VAL A 8 -3.332 5.306 -3.853 1.00 0.00 C ATOM 98 CG2 VAL A 8 -3.712 7.743 -3.429 1.00 0.00 C ATOM 0 HA VAL A 8 -5.695 5.982 -2.573 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.708 6.380 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.452 5.572 -4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.172 4.339 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.200 5.247 -4.509 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.827 7.956 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.595 7.757 -4.068 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.814 8.500 -2.652 1.00 0.00 H new ATOM 108 N LYS A 9 -5.365 3.693 -1.625 1.00 0.00 N ATOM 109 CA LYS A 9 -5.193 2.383 -1.068 1.00 0.00 C ATOM 110 C LYS A 9 -4.304 1.557 -1.992 1.00 0.00 C ATOM 111 O LYS A 9 -4.581 1.417 -3.187 1.00 0.00 O ATOM 112 CB LYS A 9 -6.552 1.674 -0.818 1.00 0.00 C ATOM 113 CG LYS A 9 -7.341 1.314 -2.076 1.00 0.00 C ATOM 114 CD LYS A 9 -8.639 0.599 -1.751 1.00 0.00 C ATOM 115 CE LYS A 9 -9.332 0.108 -3.019 1.00 0.00 C ATOM 116 NZ LYS A 9 -8.535 -0.930 -3.722 1.00 0.00 N ATOM 0 H LYS A 9 -6.095 3.766 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.712 2.482 -0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.368 0.762 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.170 2.319 -0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.559 2.222 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.729 0.680 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.437 -0.247 -1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.302 1.273 -1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.311 -0.298 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.501 0.951 -3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.168 -1.679 -4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.036 -0.499 -4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.842 -1.340 -3.064 1.00 0.00 H new ATOM 130 N VAL A 10 -3.230 1.070 -1.464 1.00 0.00 N ATOM 131 CA VAL A 10 -2.329 0.225 -2.211 1.00 0.00 C ATOM 132 C VAL A 10 -2.555 -1.199 -1.748 1.00 0.00 C ATOM 133 O VAL A 10 -2.307 -1.524 -0.583 1.00 0.00 O ATOM 134 CB VAL A 10 -0.838 0.630 -1.994 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.097 -0.264 -2.804 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.619 2.093 -2.364 1.00 0.00 C ATOM 0 H VAL A 10 -2.943 1.241 -0.500 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.531 0.331 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.607 0.498 -0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.130 0.041 -2.634 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.031 -1.301 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.139 -0.171 -3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.427 2.356 -2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.877 2.246 -3.412 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.250 2.725 -1.739 1.00 0.00 H new ATOM 146 N CYS A 11 -3.073 -2.019 -2.622 1.00 0.00 N ATOM 147 CA CYS A 11 -3.396 -3.381 -2.273 1.00 0.00 C ATOM 148 C CYS A 11 -2.409 -4.341 -2.893 1.00 0.00 C ATOM 149 O CYS A 11 -2.359 -4.503 -4.112 1.00 0.00 O ATOM 150 CB CYS A 11 -4.822 -3.719 -2.708 1.00 0.00 C ATOM 151 SG CYS A 11 -6.092 -2.589 -2.025 1.00 0.00 S ATOM 0 H CYS A 11 -3.283 -1.768 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.332 -3.482 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.875 -3.695 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.053 -4.739 -2.400 1.00 0.00 H new ATOM 156 N ARG A 12 -1.602 -4.951 -2.061 1.00 0.00 N ATOM 157 CA ARG A 12 -0.624 -5.925 -2.499 1.00 0.00 C ATOM 158 C ARG A 12 -0.791 -7.173 -1.650 1.00 0.00 C ATOM 159 O ARG A 12 -1.314 -7.076 -0.541 1.00 0.00 O ATOM 160 CB ARG A 12 0.819 -5.378 -2.381 1.00 0.00 C ATOM 161 CG ARG A 12 1.110 -4.133 -3.220 1.00 0.00 C ATOM 162 CD ARG A 12 0.771 -4.347 -4.687 1.00 0.00 C ATOM 163 NE ARG A 12 1.469 -5.494 -5.261 1.00 0.00 N ATOM 164 CZ ARG A 12 1.133 -6.119 -6.393 1.00 0.00 C ATOM 165 NH1 ARG A 12 0.018 -5.788 -7.047 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.903 -7.095 -6.848 1.00 0.00 N ATOM 0 H ARG A 12 -1.602 -4.787 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.789 -6.154 -3.552 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.019 -5.147 -1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.515 -6.165 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.535 -3.292 -2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.163 -3.869 -3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.304 -4.491 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.028 -3.450 -5.251 1.00 0.00 H new ATOM 0 HE ARG A 12 2.281 -5.848 -4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.587 -5.052 -6.683 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.229 -6.271 -7.910 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.743 -7.363 -6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.656 -7.579 -7.711 1.00 0.00 H new ATOM 180 N PRO A 13 -0.372 -8.364 -2.152 1.00 0.00 N ATOM 181 CA PRO A 13 -0.509 -9.650 -1.425 1.00 0.00 C ATOM 182 C PRO A 13 0.105 -9.606 -0.019 1.00 0.00 C ATOM 183 O PRO A 13 -0.448 -10.163 0.948 1.00 0.00 O ATOM 184 CB PRO A 13 0.263 -10.648 -2.313 1.00 0.00 C ATOM 185 CG PRO A 13 1.070 -9.799 -3.239 1.00 0.00 C ATOM 186 CD PRO A 13 0.250 -8.575 -3.471 1.00 0.00 C ATOM 0 HA PRO A 13 -1.555 -9.912 -1.267 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.903 -11.296 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.419 -11.295 -2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.036 -9.548 -2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.271 -10.320 -4.175 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.863 -7.726 -3.773 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.494 -8.725 -4.253 1.00 0.00 H new ATOM 194 N ASP A 14 1.231 -8.954 0.087 1.00 0.00 N ATOM 195 CA ASP A 14 1.901 -8.792 1.349 1.00 0.00 C ATOM 196 C ASP A 14 1.681 -7.398 1.851 1.00 0.00 C ATOM 197 O ASP A 14 1.840 -6.438 1.088 1.00 0.00 O ATOM 198 CB ASP A 14 3.408 -9.053 1.237 1.00 0.00 C ATOM 199 CG ASP A 14 3.763 -10.509 1.109 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.803 -11.207 2.131 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.053 -10.973 -0.002 1.00 0.00 O ATOM 0 H ASP A 14 1.711 -8.519 -0.701 1.00 0.00 H new ATOM 0 HA ASP A 14 1.484 -9.522 2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.797 -8.516 0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.905 -8.643 2.116 1.00 0.00 H new ATOM 206 N PRO A 15 1.321 -7.239 3.132 1.00 0.00 N ATOM 207 CA PRO A 15 1.128 -5.916 3.734 1.00 0.00 C ATOM 208 C PRO A 15 2.429 -5.110 3.692 1.00 0.00 C ATOM 209 O PRO A 15 2.419 -3.894 3.541 1.00 0.00 O ATOM 210 CB PRO A 15 0.732 -6.228 5.187 1.00 0.00 C ATOM 211 CG PRO A 15 1.170 -7.636 5.419 1.00 0.00 C ATOM 212 CD PRO A 15 1.046 -8.326 4.097 1.00 0.00 C ATOM 0 HA PRO A 15 0.381 -5.319 3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.219 -5.545 5.883 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.343 -6.121 5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.197 -7.671 5.783 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.548 -8.120 6.172 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.760 -9.144 3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.053 -8.751 3.955 1.00 0.00 H new ATOM 220 N GLU A 16 3.545 -5.828 3.778 1.00 0.00 N ATOM 221 CA GLU A 16 4.873 -5.240 3.735 1.00 0.00 C ATOM 222 C GLU A 16 5.150 -4.668 2.351 1.00 0.00 C ATOM 223 O GLU A 16 5.711 -3.579 2.216 1.00 0.00 O ATOM 224 CB GLU A 16 5.915 -6.302 4.040 1.00 0.00 C ATOM 225 CG GLU A 16 5.694 -7.026 5.344 1.00 0.00 C ATOM 226 CD GLU A 16 6.741 -8.068 5.587 1.00 0.00 C ATOM 227 OE1 GLU A 16 6.635 -9.181 5.020 1.00 0.00 O ATOM 228 OE2 GLU A 16 7.685 -7.798 6.351 1.00 0.00 O ATOM 0 H GLU A 16 3.549 -6.843 3.880 1.00 0.00 H new ATOM 0 HA GLU A 16 4.923 -4.443 4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.923 -7.031 3.229 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.900 -5.835 4.059 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.699 -6.308 6.164 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.710 -7.495 5.337 1.00 0.00 H new ATOM 235 N GLU A 17 4.725 -5.402 1.331 1.00 0.00 N ATOM 236 CA GLU A 17 4.935 -5.009 -0.052 1.00 0.00 C ATOM 237 C GLU A 17 4.086 -3.785 -0.356 1.00 0.00 C ATOM 238 O GLU A 17 4.543 -2.829 -1.002 1.00 0.00 O ATOM 239 CB GLU A 17 4.559 -6.163 -0.990 1.00 0.00 C ATOM 240 CG GLU A 17 4.874 -5.897 -2.447 1.00 0.00 C ATOM 241 CD GLU A 17 4.432 -7.005 -3.364 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.977 -8.109 -3.294 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.561 -6.772 -4.218 1.00 0.00 O ATOM 0 H GLU A 17 4.226 -6.285 1.441 1.00 0.00 H new ATOM 0 HA GLU A 17 5.986 -4.768 -0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.086 -7.063 -0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.493 -6.367 -0.890 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.392 -4.968 -2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.948 -5.750 -2.558 1.00 0.00 H new ATOM 250 N ALA A 18 2.864 -3.814 0.148 1.00 0.00 N ATOM 251 CA ALA A 18 1.928 -2.726 -0.010 1.00 0.00 C ATOM 252 C ALA A 18 2.459 -1.473 0.657 1.00 0.00 C ATOM 253 O ALA A 18 2.495 -0.400 0.042 1.00 0.00 O ATOM 254 CB ALA A 18 0.576 -3.106 0.577 1.00 0.00 C ATOM 0 H ALA A 18 2.496 -4.601 0.682 1.00 0.00 H new ATOM 0 HA ALA A 18 1.802 -2.525 -1.074 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.121 -2.277 0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.190 -3.986 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.689 -3.327 1.638 1.00 0.00 H new ATOM 260 N ARG A 19 2.896 -1.623 1.912 1.00 0.00 N ATOM 261 CA ARG A 19 3.427 -0.517 2.703 1.00 0.00 C ATOM 262 C ARG A 19 4.603 0.108 1.986 1.00 0.00 C ATOM 263 O ARG A 19 4.687 1.320 1.881 1.00 0.00 O ATOM 264 CB ARG A 19 3.900 -1.000 4.067 1.00 0.00 C ATOM 265 CG ARG A 19 4.175 0.130 5.047 1.00 0.00 C ATOM 266 CD ARG A 19 5.015 -0.341 6.212 1.00 0.00 C ATOM 267 NE ARG A 19 6.412 -0.553 5.817 1.00 0.00 N ATOM 268 CZ ARG A 19 7.193 -1.574 6.202 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.680 -2.592 6.907 1.00 0.00 N ATOM 270 NH2 ARG A 19 8.477 -1.584 5.859 1.00 0.00 N ATOM 0 H ARG A 19 2.890 -2.516 2.404 1.00 0.00 H new ATOM 0 HA ARG A 19 2.628 0.213 2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.146 -1.663 4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.808 -1.590 3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.687 0.943 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.231 0.531 5.416 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.971 0.395 7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.603 -1.269 6.607 1.00 0.00 H new ATOM 0 HE ARG A 19 6.827 0.139 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.690 -2.594 7.154 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.279 -3.365 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.863 -0.819 5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.076 -2.357 6.148 1.00 0.00 H new ATOM 284 N ARG A 20 5.488 -0.757 1.482 1.00 0.00 N ATOM 285 CA ARG A 20 6.686 -0.369 0.742 1.00 0.00 C ATOM 286 C ARG A 20 6.351 0.629 -0.343 1.00 0.00 C ATOM 287 O ARG A 20 6.831 1.756 -0.337 1.00 0.00 O ATOM 288 CB ARG A 20 7.298 -1.607 0.085 1.00 0.00 C ATOM 289 CG ARG A 20 8.532 -1.329 -0.761 1.00 0.00 C ATOM 290 CD ARG A 20 8.922 -2.550 -1.573 1.00 0.00 C ATOM 291 NE ARG A 20 7.861 -2.956 -2.523 1.00 0.00 N ATOM 292 CZ ARG A 20 8.009 -3.881 -3.487 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.175 -4.510 -3.635 1.00 0.00 N ATOM 294 NH2 ARG A 20 6.996 -4.167 -4.305 1.00 0.00 N ATOM 0 H ARG A 20 5.387 -1.767 1.581 1.00 0.00 H new ATOM 0 HA ARG A 20 7.387 0.085 1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.561 -2.323 0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.543 -2.081 -0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.337 -0.490 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.361 -1.037 -0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.839 -2.339 -2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.139 -3.378 -0.898 1.00 0.00 H new ATOM 0 HE ARG A 20 6.952 -2.501 -2.440 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.956 -4.289 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.287 -5.212 -4.367 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.104 -3.683 -4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.113 -4.870 -5.035 1.00 0.00 H new ATOM 308 N GLU A 21 5.490 0.216 -1.240 1.00 0.00 N ATOM 309 CA GLU A 21 5.140 1.026 -2.377 1.00 0.00 C ATOM 310 C GLU A 21 4.379 2.275 -1.971 1.00 0.00 C ATOM 311 O GLU A 21 4.585 3.334 -2.542 1.00 0.00 O ATOM 312 CB GLU A 21 4.398 0.188 -3.402 1.00 0.00 C ATOM 313 CG GLU A 21 5.283 -0.901 -3.982 1.00 0.00 C ATOM 314 CD GLU A 21 4.571 -1.826 -4.916 1.00 0.00 C ATOM 315 OE1 GLU A 21 4.107 -1.374 -5.975 1.00 0.00 O ATOM 316 OE2 GLU A 21 4.516 -3.034 -4.631 1.00 0.00 O ATOM 0 H GLU A 21 5.015 -0.686 -1.202 1.00 0.00 H new ATOM 0 HA GLU A 21 6.056 1.384 -2.846 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.522 -0.264 -2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.037 0.830 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.115 -0.436 -4.511 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.709 -1.483 -3.165 1.00 0.00 H new ATOM 323 N ALA A 22 3.554 2.162 -0.945 1.00 0.00 N ATOM 324 CA ALA A 22 2.804 3.298 -0.446 1.00 0.00 C ATOM 325 C ALA A 22 3.733 4.375 0.123 1.00 0.00 C ATOM 326 O ALA A 22 3.646 5.539 -0.257 1.00 0.00 O ATOM 327 CB ALA A 22 1.802 2.860 0.600 1.00 0.00 C ATOM 0 H ALA A 22 3.387 1.291 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 22 2.263 3.731 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.250 3.728 0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.107 2.145 0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.327 2.391 1.433 1.00 0.00 H new ATOM 333 N GLU A 23 4.655 3.977 0.985 1.00 0.00 N ATOM 334 CA GLU A 23 5.547 4.936 1.634 1.00 0.00 C ATOM 335 C GLU A 23 6.583 5.486 0.659 1.00 0.00 C ATOM 336 O GLU A 23 7.030 6.617 0.804 1.00 0.00 O ATOM 337 CB GLU A 23 6.222 4.335 2.874 1.00 0.00 C ATOM 338 CG GLU A 23 7.117 3.150 2.578 1.00 0.00 C ATOM 339 CD GLU A 23 7.740 2.566 3.801 1.00 0.00 C ATOM 340 OE1 GLU A 23 7.177 1.622 4.387 1.00 0.00 O ATOM 341 OE2 GLU A 23 8.832 3.001 4.187 1.00 0.00 O ATOM 0 H GLU A 23 4.808 3.005 1.253 1.00 0.00 H new ATOM 0 HA GLU A 23 4.929 5.770 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.813 5.109 3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.451 4.027 3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.535 2.380 2.072 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.903 3.459 1.890 1.00 0.00 H new ATOM 348 N GLU A 24 6.967 4.694 -0.328 1.00 0.00 N ATOM 349 CA GLU A 24 7.887 5.170 -1.352 1.00 0.00 C ATOM 350 C GLU A 24 7.173 6.118 -2.312 1.00 0.00 C ATOM 351 O GLU A 24 7.797 6.949 -2.970 1.00 0.00 O ATOM 352 CB GLU A 24 8.530 4.007 -2.108 1.00 0.00 C ATOM 353 CG GLU A 24 9.467 3.153 -1.259 1.00 0.00 C ATOM 354 CD GLU A 24 10.637 3.940 -0.716 1.00 0.00 C ATOM 355 OE1 GLU A 24 11.585 4.211 -1.484 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.635 4.300 0.486 1.00 0.00 O ATOM 0 H GLU A 24 6.661 3.728 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 24 8.687 5.720 -0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.742 3.371 -2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.087 4.403 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.908 2.721 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.839 2.322 -1.859 1.00 0.00 H new ATOM 363 N ARG A 25 5.871 5.981 -2.390 1.00 0.00 N ATOM 364 CA ARG A 25 5.049 6.858 -3.190 1.00 0.00 C ATOM 365 C ARG A 25 4.850 8.168 -2.443 1.00 0.00 C ATOM 366 O ARG A 25 5.215 9.233 -2.932 1.00 0.00 O ATOM 367 CB ARG A 25 3.694 6.195 -3.459 1.00 0.00 C ATOM 368 CG ARG A 25 2.727 7.006 -4.302 1.00 0.00 C ATOM 369 CD ARG A 25 3.259 7.236 -5.699 1.00 0.00 C ATOM 370 NE ARG A 25 2.253 7.862 -6.556 1.00 0.00 N ATOM 371 CZ ARG A 25 2.439 8.229 -7.829 1.00 0.00 C ATOM 372 NH1 ARG A 25 3.646 8.151 -8.379 1.00 0.00 N ATOM 373 NH2 ARG A 25 1.412 8.697 -8.540 1.00 0.00 N ATOM 0 H ARG A 25 5.349 5.255 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 25 5.538 7.054 -4.144 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.868 5.240 -3.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.220 5.976 -2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.770 6.487 -4.358 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.542 7.966 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.145 7.869 -5.653 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.569 6.285 -6.133 1.00 0.00 H new ATOM 0 HE ARG A 25 1.333 8.033 -6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.435 7.810 -7.830 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.783 8.432 -9.350 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.489 8.774 -8.113 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.550 8.978 -9.511 1.00 0.00 H new ATOM 387 N CYS A 26 4.300 8.060 -1.249 1.00 0.00 N ATOM 388 CA CYS A 26 4.012 9.196 -0.390 1.00 0.00 C ATOM 389 C CYS A 26 5.299 9.901 0.041 1.00 0.00 C ATOM 390 O CYS A 26 5.638 10.964 -0.474 1.00 0.00 O ATOM 391 CB CYS A 26 3.225 8.732 0.832 1.00 0.00 C ATOM 392 SG CYS A 26 1.637 7.926 0.454 1.00 0.00 S ATOM 0 H CYS A 26 4.035 7.164 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 26 3.412 9.911 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.842 8.038 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.036 9.593 1.474 1.00 0.00 H new