USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 Set 1.1: A 15 CYS SG : rot 34:sc= -0.432 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.0925 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.45 K(o=-3.9,f=-7.4!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.972 K(o=-3.9,f=-5.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 36:sc= 0.516 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.117 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -95:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.201 -6.590 -1.122 1.00 0.00 N ATOM 103 CA LYS A 11 -5.989 -5.364 -1.071 1.00 0.00 C ATOM 104 C LYS A 11 -6.302 -4.860 -2.477 1.00 0.00 C ATOM 105 O LYS A 11 -5.539 -5.065 -3.420 1.00 0.00 O ATOM 106 CB LYS A 11 -5.240 -4.284 -0.286 1.00 0.00 C ATOM 107 CG LYS A 11 -4.904 -4.690 1.138 1.00 0.00 C ATOM 108 CD LYS A 11 -4.848 -3.486 2.063 1.00 0.00 C ATOM 109 CE LYS A 11 -4.613 -3.902 3.507 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.156 -2.760 4.346 1.00 0.00 N ATOM 0 HA LYS A 11 -6.929 -5.586 -0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.318 -4.038 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.845 -3.378 -0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.651 -5.395 1.502 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.944 -5.206 1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.050 -2.816 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.781 -2.927 1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.534 -4.311 3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.868 -4.697 3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.007 -3.085 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.263 -2.385 3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.878 -2.011 4.336 1.00 0.00 H new ATOM 124 N PRO A 12 -7.452 -4.184 -2.621 1.00 0.00 N ATOM 125 CA PRO A 12 -7.891 -3.635 -3.907 1.00 0.00 C ATOM 126 C PRO A 12 -7.030 -2.462 -4.362 1.00 0.00 C ATOM 127 O PRO A 12 -7.045 -2.086 -5.534 1.00 0.00 O ATOM 128 CB PRO A 12 -9.322 -3.171 -3.624 1.00 0.00 C ATOM 129 CG PRO A 12 -9.352 -2.906 -2.159 1.00 0.00 C ATOM 130 CD PRO A 12 -8.411 -3.902 -1.539 1.00 0.00 C ATOM 0 HA PRO A 12 -7.817 -4.369 -4.710 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.567 -2.275 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.048 -3.935 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.039 -1.885 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.360 -3.022 -1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.915 -3.493 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.933 -4.804 -1.220 1.00 0.00 H new ATOM 138 N TYR A 13 -6.280 -1.888 -3.428 1.00 0.00 N ATOM 139 CA TYR A 13 -5.413 -0.756 -3.732 1.00 0.00 C ATOM 140 C TYR A 13 -4.109 -0.841 -2.946 1.00 0.00 C ATOM 141 O TYR A 13 -4.105 -0.778 -1.716 1.00 0.00 O ATOM 142 CB TYR A 13 -6.127 0.560 -3.416 1.00 0.00 C ATOM 143 CG TYR A 13 -7.582 0.574 -3.830 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.944 0.497 -5.169 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.593 0.664 -2.882 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.271 0.511 -5.552 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.923 0.677 -3.256 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.257 0.601 -4.592 1.00 0.00 C ATOM 149 OH TYR A 13 -11.580 0.613 -4.969 1.00 0.00 O ATOM 0 H TYR A 13 -6.255 -2.188 -2.454 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.177 -0.788 -4.796 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.061 0.752 -2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.607 1.376 -3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.175 0.425 -5.923 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.335 0.725 -1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.535 0.452 -6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.697 0.746 -2.506 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.147 0.680 -4.172 1.00 0.00 H new ATOM 159 N LYS A 14 -3.001 -0.985 -3.665 1.00 0.00 N ATOM 160 CA LYS A 14 -1.688 -1.077 -3.038 1.00 0.00 C ATOM 161 C LYS A 14 -0.680 -0.181 -3.751 1.00 0.00 C ATOM 162 O LYS A 14 -0.753 0.008 -4.966 1.00 0.00 O ATOM 163 CB LYS A 14 -1.195 -2.526 -3.049 1.00 0.00 C ATOM 164 CG LYS A 14 0.244 -2.683 -2.590 1.00 0.00 C ATOM 165 CD LYS A 14 0.564 -4.126 -2.240 1.00 0.00 C ATOM 166 CE LYS A 14 0.795 -4.964 -3.488 1.00 0.00 C ATOM 167 NZ LYS A 14 2.155 -4.750 -4.056 1.00 0.00 N ATOM 0 H LYS A 14 -2.986 -1.041 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.782 -0.739 -2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.840 -3.125 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.291 -2.926 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.917 -2.341 -3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.421 -2.049 -1.721 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.452 -4.160 -1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.256 -4.552 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.664 -6.019 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.045 -4.713 -4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.273 -5.339 -4.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.271 -3.748 -4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.872 -5.013 -3.350 1.00 0.00 H new ATOM 181 N CYS A 15 0.261 0.367 -2.989 1.00 0.00 N ATOM 182 CA CYS A 15 1.284 1.242 -3.548 1.00 0.00 C ATOM 183 C CYS A 15 2.007 0.563 -4.708 1.00 0.00 C ATOM 184 O CYS A 15 2.378 -0.607 -4.620 1.00 0.00 O ATOM 185 CB CYS A 15 2.292 1.638 -2.467 1.00 0.00 C ATOM 186 SG CYS A 15 3.528 2.859 -3.014 1.00 0.00 S ATOM 0 H CYS A 15 0.336 0.220 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 15 0.793 2.139 -3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.751 2.043 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.809 0.743 -2.122 1.00 0.00 H new ATOM 0 HG CYS A 15 2.985 3.672 -3.871 1.00 0.00 H new ATOM 191 N GLU A 16 2.202 1.305 -5.793 1.00 0.00 N ATOM 192 CA GLU A 16 2.880 0.774 -6.969 1.00 0.00 C ATOM 193 C GLU A 16 4.353 1.173 -6.975 1.00 0.00 C ATOM 194 O GLU A 16 5.012 1.137 -8.014 1.00 0.00 O ATOM 195 CB GLU A 16 2.200 1.273 -8.246 1.00 0.00 C ATOM 196 CG GLU A 16 1.083 0.367 -8.735 1.00 0.00 C ATOM 197 CD GLU A 16 0.216 1.026 -9.790 1.00 0.00 C ATOM 198 OE1 GLU A 16 0.778 1.558 -10.771 1.00 0.00 O ATOM 199 OE2 GLU A 16 -1.023 1.011 -9.636 1.00 0.00 O ATOM 0 H GLU A 16 1.900 2.275 -5.882 1.00 0.00 H new ATOM 0 HA GLU A 16 2.816 -0.314 -6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.796 2.269 -8.067 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.949 1.369 -9.032 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.514 -0.547 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.461 0.075 -7.889 1.00 0.00 H new ATOM 206 N GLU A 17 4.862 1.553 -5.808 1.00 0.00 N ATOM 207 CA GLU A 17 6.256 1.959 -5.679 1.00 0.00 C ATOM 208 C GLU A 17 7.003 1.044 -4.714 1.00 0.00 C ATOM 209 O GLU A 17 8.176 0.729 -4.920 1.00 0.00 O ATOM 210 CB GLU A 17 6.345 3.409 -5.196 1.00 0.00 C ATOM 211 CG GLU A 17 5.758 4.413 -6.174 1.00 0.00 C ATOM 212 CD GLU A 17 4.247 4.495 -6.089 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.741 5.211 -5.200 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.570 3.842 -6.911 1.00 0.00 O ATOM 0 H GLU A 17 4.330 1.588 -4.938 1.00 0.00 H new ATOM 0 HA GLU A 17 6.723 1.881 -6.661 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.826 3.498 -4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.390 3.659 -5.015 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.183 5.397 -5.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.047 4.138 -7.188 1.00 0.00 H new ATOM 221 N CYS A 18 6.316 0.619 -3.659 1.00 0.00 N ATOM 222 CA CYS A 18 6.913 -0.259 -2.660 1.00 0.00 C ATOM 223 C CYS A 18 5.987 -1.430 -2.343 1.00 0.00 C ATOM 224 O CYS A 18 6.443 -2.538 -2.063 1.00 0.00 O ATOM 225 CB CYS A 18 7.221 0.522 -1.381 1.00 0.00 C ATOM 226 SG CYS A 18 5.744 1.005 -0.431 1.00 0.00 S ATOM 0 H CYS A 18 5.345 0.869 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 18 7.843 -0.653 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.867 -0.083 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.781 1.420 -1.642 1.00 0.00 H new ATOM 0 HG CYS A 18 4.919 1.645 -1.206 1.00 0.00 H new ATOM 231 N GLY A 19 4.683 -1.175 -2.388 1.00 0.00 N ATOM 232 CA GLY A 19 3.713 -2.217 -2.104 1.00 0.00 C ATOM 233 C GLY A 19 3.499 -2.419 -0.617 1.00 0.00 C ATOM 234 O GLY A 19 4.283 -3.102 0.043 1.00 0.00 O ATOM 0 H GLY A 19 4.281 -0.266 -2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.763 -1.963 -2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.049 -3.153 -2.550 1.00 0.00 H new ATOM 238 N LYS A 20 2.436 -1.824 -0.087 1.00 0.00 N ATOM 239 CA LYS A 20 2.121 -1.941 1.332 1.00 0.00 C ATOM 240 C LYS A 20 0.676 -2.385 1.533 1.00 0.00 C ATOM 241 O LYS A 20 0.380 -3.187 2.418 1.00 0.00 O ATOM 242 CB LYS A 20 2.358 -0.605 2.040 1.00 0.00 C ATOM 243 CG LYS A 20 2.437 -0.725 3.552 1.00 0.00 C ATOM 244 CD LYS A 20 1.063 -0.614 4.193 1.00 0.00 C ATOM 245 CE LYS A 20 1.162 -0.224 5.660 1.00 0.00 C ATOM 246 NZ LYS A 20 1.196 1.253 5.840 1.00 0.00 N ATOM 0 H LYS A 20 1.777 -1.255 -0.619 1.00 0.00 H new ATOM 0 HA LYS A 20 2.778 -2.696 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.284 -0.166 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.553 0.083 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.888 -1.681 3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.088 0.056 3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.469 0.127 3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.540 -1.566 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.312 -0.637 6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.061 -0.663 6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.264 1.478 6.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.021 1.644 5.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.327 1.670 5.450 1.00 0.00 H new ATOM 260 N GLY A 21 -0.221 -1.860 0.703 1.00 0.00 N ATOM 261 CA GLY A 21 -1.624 -2.216 0.806 1.00 0.00 C ATOM 262 C GLY A 21 -2.450 -1.133 1.473 1.00 0.00 C ATOM 263 O GLY A 21 -2.067 -0.604 2.517 1.00 0.00 O ATOM 0 H GLY A 21 -0.001 -1.195 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.021 -2.409 -0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.720 -3.142 1.372 1.00 0.00 H new ATOM 267 N PHE A 22 -3.585 -0.800 0.868 1.00 0.00 N ATOM 268 CA PHE A 22 -4.466 0.229 1.408 1.00 0.00 C ATOM 269 C PHE A 22 -5.930 -0.135 1.182 1.00 0.00 C ATOM 270 O PHE A 22 -6.348 -0.401 0.054 1.00 0.00 O ATOM 271 CB PHE A 22 -4.159 1.583 0.762 1.00 0.00 C ATOM 272 CG PHE A 22 -2.786 2.100 1.079 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.701 1.754 0.289 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.578 2.933 2.166 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.435 2.229 0.578 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.315 3.412 2.459 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.242 3.058 1.665 1.00 0.00 C ATOM 0 H PHE A 22 -3.917 -1.228 0.003 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.289 0.298 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.264 1.493 -0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.899 2.311 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.846 1.106 -0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.413 3.212 2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.402 1.952 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.167 4.063 3.308 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.746 3.429 1.894 1.00 0.00 H new ATOM 287 N ILE A 23 -6.705 -0.144 2.261 1.00 0.00 N ATOM 288 CA ILE A 23 -8.122 -0.474 2.182 1.00 0.00 C ATOM 289 C ILE A 23 -8.961 0.767 1.897 1.00 0.00 C ATOM 290 O ILE A 23 -10.126 0.845 2.288 1.00 0.00 O ATOM 291 CB ILE A 23 -8.621 -1.130 3.482 1.00 0.00 C ATOM 292 CG1 ILE A 23 -7.989 -0.449 4.698 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.308 -2.619 3.479 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.741 -0.694 5.987 1.00 0.00 C ATOM 0 H ILE A 23 -6.375 0.074 3.201 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.235 -1.182 1.361 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.702 -1.007 3.542 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.965 -0.804 4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.936 0.624 4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.667 -3.068 4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.802 -3.093 2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.231 -2.764 3.399 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.236 -0.182 6.806 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.758 -0.313 5.893 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.772 -1.764 6.193 1.00 0.00 H new ATOM 306 N CYS A 24 -8.362 1.735 1.212 1.00 0.00 N ATOM 307 CA CYS A 24 -9.054 2.973 0.873 1.00 0.00 C ATOM 308 C CYS A 24 -8.331 3.710 -0.250 1.00 0.00 C ATOM 309 O CYS A 24 -7.159 4.066 -0.119 1.00 0.00 O ATOM 310 CB CYS A 24 -9.163 3.874 2.104 1.00 0.00 C ATOM 311 SG CYS A 24 -10.655 3.601 3.088 1.00 0.00 S ATOM 0 H CYS A 24 -7.399 1.686 0.881 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.056 2.718 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.289 3.715 2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.138 4.915 1.782 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.949 2.335 3.088 1.00 0.00 H new ATOM 317 N ARG A 25 -9.036 3.935 -1.353 1.00 0.00 N ATOM 318 CA ARG A 25 -8.461 4.627 -2.500 1.00 0.00 C ATOM 319 C ARG A 25 -7.732 5.894 -2.061 1.00 0.00 C ATOM 320 O ARG A 25 -6.544 6.065 -2.335 1.00 0.00 O ATOM 321 CB ARG A 25 -9.554 4.980 -3.511 1.00 0.00 C ATOM 322 CG ARG A 25 -9.825 3.880 -4.524 1.00 0.00 C ATOM 323 CD ARG A 25 -11.240 3.963 -5.072 1.00 0.00 C ATOM 324 NE ARG A 25 -11.375 3.265 -6.348 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.461 3.332 -7.111 1.00 0.00 C ATOM 326 NH1 ARG A 25 -13.500 4.061 -6.728 1.00 0.00 N ATOM 327 NH2 ARG A 25 -12.508 2.668 -8.259 1.00 0.00 N ATOM 0 H ARG A 25 -10.007 3.648 -1.477 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.741 3.958 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.476 5.203 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.267 5.888 -4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.111 3.956 -5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.671 2.907 -4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.934 3.534 -4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.518 5.009 -5.200 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.593 2.695 -6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.467 4.572 -5.846 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.332 4.111 -7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.710 2.106 -8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.342 2.720 -8.844 1.00 0.00 H new ATOM 341 N ARG A 26 -8.451 6.778 -1.378 1.00 0.00 N ATOM 342 CA ARG A 26 -7.873 8.030 -0.903 1.00 0.00 C ATOM 343 C ARG A 26 -6.626 7.768 -0.064 1.00 0.00 C ATOM 344 O ARG A 26 -5.579 8.378 -0.282 1.00 0.00 O ATOM 345 CB ARG A 26 -8.900 8.810 -0.081 1.00 0.00 C ATOM 346 CG ARG A 26 -10.050 9.362 -0.907 1.00 0.00 C ATOM 347 CD ARG A 26 -9.640 10.613 -1.667 1.00 0.00 C ATOM 348 NE ARG A 26 -9.082 10.299 -2.979 1.00 0.00 N ATOM 349 CZ ARG A 26 -9.823 10.094 -4.063 1.00 0.00 C ATOM 350 NH1 ARG A 26 -11.145 10.171 -3.991 1.00 0.00 N ATOM 351 NH2 ARG A 26 -9.242 9.812 -5.222 1.00 0.00 N ATOM 0 H ARG A 26 -9.435 6.651 -1.141 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.587 8.623 -1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.302 8.159 0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.398 9.635 0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.391 8.603 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.891 9.592 -0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.506 11.264 -1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.904 11.167 -1.083 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.068 10.233 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.596 10.388 -3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.711 10.013 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.226 9.752 -5.282 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.812 9.655 -6.053 1.00 0.00 H new ATOM 365 N ASP A 27 -6.746 6.858 0.896 1.00 0.00 N ATOM 366 CA ASP A 27 -5.628 6.515 1.769 1.00 0.00 C ATOM 367 C ASP A 27 -4.361 6.267 0.956 1.00 0.00 C ATOM 368 O ASP A 27 -3.300 6.816 1.258 1.00 0.00 O ATOM 369 CB ASP A 27 -5.965 5.277 2.602 1.00 0.00 C ATOM 370 CG ASP A 27 -5.006 5.079 3.759 1.00 0.00 C ATOM 371 OD1 ASP A 27 -4.346 6.062 4.157 1.00 0.00 O ATOM 372 OD2 ASP A 27 -4.915 3.942 4.266 1.00 0.00 O ATOM 0 H ASP A 27 -7.606 6.344 1.090 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.450 7.356 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.981 5.367 2.987 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.944 4.395 1.962 1.00 0.00 H new ATOM 377 N LEU A 28 -4.478 5.438 -0.075 1.00 0.00 N ATOM 378 CA LEU A 28 -3.341 5.116 -0.931 1.00 0.00 C ATOM 379 C LEU A 28 -2.600 6.382 -1.349 1.00 0.00 C ATOM 380 O LEU A 28 -1.435 6.575 -1.001 1.00 0.00 O ATOM 381 CB LEU A 28 -3.811 4.353 -2.170 1.00 0.00 C ATOM 382 CG LEU A 28 -2.806 4.252 -3.318 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.510 3.618 -2.838 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.394 3.458 -4.475 1.00 0.00 C ATOM 0 H LEU A 28 -5.348 4.976 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.656 4.487 -0.363 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.088 3.343 -1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.715 4.832 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.585 5.259 -3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.807 3.554 -3.668 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.079 4.227 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.714 2.617 -2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.664 3.397 -5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.645 2.453 -4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.294 3.955 -4.837 1.00 0.00 H new ATOM 396 N TYR A 29 -3.283 7.241 -2.097 1.00 0.00 N ATOM 397 CA TYR A 29 -2.689 8.488 -2.563 1.00 0.00 C ATOM 398 C TYR A 29 -1.926 9.182 -1.439 1.00 0.00 C ATOM 399 O TYR A 29 -0.829 9.702 -1.645 1.00 0.00 O ATOM 400 CB TYR A 29 -3.772 9.420 -3.111 1.00 0.00 C ATOM 401 CG TYR A 29 -4.267 9.031 -4.485 1.00 0.00 C ATOM 402 CD1 TYR A 29 -5.250 8.061 -4.642 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.752 9.631 -5.627 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.706 7.702 -5.896 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.202 9.279 -6.885 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.179 8.314 -7.014 1.00 0.00 C ATOM 407 OH TYR A 29 -5.629 7.959 -8.265 1.00 0.00 O ATOM 0 H TYR A 29 -4.248 7.097 -2.394 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.986 8.250 -3.361 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.615 9.430 -2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.380 10.436 -3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.665 7.580 -3.769 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.986 10.386 -5.530 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.471 6.946 -6.000 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.791 9.757 -7.762 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.157 8.485 -8.944 1.00 0.00 H new ATOM 417 N THR A 30 -2.516 9.187 -0.247 1.00 0.00 N ATOM 418 CA THR A 30 -1.894 9.817 0.910 1.00 0.00 C ATOM 419 C THR A 30 -0.488 9.275 1.142 1.00 0.00 C ATOM 420 O THR A 30 0.431 10.025 1.473 1.00 0.00 O ATOM 421 CB THR A 30 -2.732 9.600 2.185 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.101 9.935 1.934 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.200 10.446 3.332 1.00 0.00 C ATOM 0 H THR A 30 -3.424 8.762 -0.059 1.00 0.00 H new ATOM 0 HA THR A 30 -1.838 10.885 0.697 1.00 0.00 H new ATOM 0 HB THR A 30 -2.661 8.549 2.466 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.541 9.190 1.474 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.807 10.276 4.221 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.167 10.169 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.245 11.500 3.058 1.00 0.00 H new ATOM 431 N HIS A 31 -0.326 7.967 0.966 1.00 0.00 N ATOM 432 CA HIS A 31 0.970 7.325 1.155 1.00 0.00 C ATOM 433 C HIS A 31 2.023 7.948 0.243 1.00 0.00 C ATOM 434 O HIS A 31 3.198 8.030 0.601 1.00 0.00 O ATOM 435 CB HIS A 31 0.864 5.825 0.880 1.00 0.00 C ATOM 436 CG HIS A 31 2.186 5.120 0.884 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.994 5.044 1.998 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.838 4.457 -0.099 1.00 0.00 C ATOM 439 CE1 HIS A 31 4.088 4.365 1.700 1.00 0.00 C ATOM 440 NE2 HIS A 31 4.018 3.997 0.434 1.00 0.00 N ATOM 0 H HIS A 31 -1.076 7.332 0.693 1.00 0.00 H new ATOM 0 HA HIS A 31 1.276 7.477 2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.217 5.371 1.631 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.384 5.674 -0.087 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.495 4.316 -1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.901 4.148 2.377 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.725 3.459 -0.067 1.00 0.00 H new ATOM 448 N HIS A 32 1.594 8.385 -0.937 1.00 0.00 N ATOM 449 CA HIS A 32 2.500 9.000 -1.900 1.00 0.00 C ATOM 450 C HIS A 32 3.326 10.101 -1.241 1.00 0.00 C ATOM 451 O HIS A 32 4.366 10.505 -1.762 1.00 0.00 O ATOM 452 CB HIS A 32 1.713 9.574 -3.078 1.00 0.00 C ATOM 453 CG HIS A 32 2.553 9.834 -4.290 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.700 11.086 -4.850 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.296 8.995 -5.050 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.495 11.005 -5.901 1.00 0.00 C ATOM 457 NE2 HIS A 32 3.871 9.747 -6.044 1.00 0.00 N ATOM 0 H HIS A 32 0.625 8.325 -1.249 1.00 0.00 H new ATOM 0 HA HIS A 32 3.179 8.230 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.914 8.882 -3.342 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.239 10.505 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.414 7.932 -4.902 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.788 11.828 -6.536 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.488 9.392 -6.774 1.00 0.00 H new ATOM 465 N MET A 33 2.857 10.582 -0.095 1.00 0.00 N ATOM 466 CA MET A 33 3.553 11.635 0.634 1.00 0.00 C ATOM 467 C MET A 33 4.962 11.192 1.016 1.00 0.00 C ATOM 468 O MET A 33 5.947 11.827 0.639 1.00 0.00 O ATOM 469 CB MET A 33 2.769 12.020 1.890 1.00 0.00 C ATOM 470 CG MET A 33 1.516 12.831 1.599 1.00 0.00 C ATOM 471 SD MET A 33 1.886 14.462 0.926 1.00 0.00 S ATOM 472 CE MET A 33 0.580 14.631 -0.289 1.00 0.00 C ATOM 0 H MET A 33 1.997 10.259 0.349 1.00 0.00 H new ATOM 0 HA MET A 33 3.629 12.505 -0.019 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.489 11.113 2.426 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.418 12.594 2.552 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.890 12.285 0.894 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.939 12.943 2.517 1.00 0.00 H new ATOM 0 HE1 MET A 33 0.674 15.593 -0.792 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.659 13.829 -1.022 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.389 14.574 0.208 1.00 0.00 H new ATOM 482 N VAL A 34 5.050 10.099 1.768 1.00 0.00 N ATOM 483 CA VAL A 34 6.338 9.571 2.200 1.00 0.00 C ATOM 484 C VAL A 34 7.207 9.194 1.005 1.00 0.00 C ATOM 485 O VAL A 34 8.402 8.936 1.150 1.00 0.00 O ATOM 486 CB VAL A 34 6.164 8.335 3.104 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.286 8.669 4.300 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.581 7.175 2.312 1.00 0.00 C ATOM 0 H VAL A 34 4.245 9.563 2.090 1.00 0.00 H new ATOM 0 HA VAL A 34 6.829 10.361 2.768 1.00 0.00 H new ATOM 0 HB VAL A 34 7.144 8.036 3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.174 7.785 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.748 9.468 4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.305 8.994 3.952 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.465 6.310 2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.608 7.460 1.911 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.252 6.922 1.491 1.00 0.00 H new ATOM 498 N HIS A 35 6.598 9.165 -0.176 1.00 0.00 N ATOM 499 CA HIS A 35 7.317 8.820 -1.398 1.00 0.00 C ATOM 500 C HIS A 35 7.711 10.077 -2.169 1.00 0.00 C ATOM 501 O HIS A 35 7.986 10.022 -3.368 1.00 0.00 O ATOM 502 CB HIS A 35 6.459 7.914 -2.281 1.00 0.00 C ATOM 503 CG HIS A 35 6.614 6.457 -1.974 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.765 5.748 -2.249 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.757 5.574 -1.410 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.608 4.493 -1.870 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.398 4.361 -1.357 1.00 0.00 N ATOM 0 H HIS A 35 5.610 9.376 -0.313 1.00 0.00 H new ATOM 0 HA HIS A 35 8.225 8.287 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.412 8.192 -2.163 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.719 8.086 -3.325 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.606 6.133 -2.678 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.755 5.785 -1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.344 3.708 -1.964 1.00 0.00 H new ATOM 515 N THR A 36 7.736 11.209 -1.473 1.00 0.00 N ATOM 516 CA THR A 36 8.094 12.479 -2.091 1.00 0.00 C ATOM 517 C THR A 36 9.576 12.784 -1.903 1.00 0.00 C ATOM 518 O THR A 36 10.188 13.467 -2.722 1.00 0.00 O ATOM 519 CB THR A 36 7.265 13.640 -1.511 1.00 0.00 C ATOM 520 OG1 THR A 36 7.543 13.790 -0.114 1.00 0.00 O ATOM 521 CG2 THR A 36 5.777 13.397 -1.714 1.00 0.00 C ATOM 0 H THR A 36 7.512 11.272 -0.480 1.00 0.00 H new ATOM 0 HA THR A 36 7.878 12.384 -3.155 1.00 0.00 H new ATOM 0 HB THR A 36 7.543 14.554 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.869 13.306 0.407 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.212 14.230 -1.296 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.564 13.312 -2.780 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.487 12.474 -1.212 1.00 0.00 H new