USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=11 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 158:sc= -0.195 USER MOD Set 1.2: A 18 CYS SG : rot -93:sc= 0.487 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.404 K(o=-4.2,f=-9.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.13! C(o=-4.2!,f=-9.8!) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.002) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.164 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc=-0.00477 (180deg=-0.142) USER MOD Single : A 24 CYS SG : rot 180:sc= -1.26 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.881 USER MOD Single : A 32 HIS : no HD1:sc= -0.253 K(o=-0.25,f=-2.4) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -15:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.660 -6.464 -0.437 1.00 0.00 N ATOM 103 CA LYS A 11 -6.279 -5.147 -0.534 1.00 0.00 C ATOM 104 C LYS A 11 -6.623 -4.813 -1.982 1.00 0.00 C ATOM 105 O LYS A 11 -5.913 -5.186 -2.916 1.00 0.00 O ATOM 106 CB LYS A 11 -5.345 -4.079 0.039 1.00 0.00 C ATOM 107 CG LYS A 11 -5.013 -4.285 1.506 1.00 0.00 C ATOM 108 CD LYS A 11 -6.191 -3.935 2.400 1.00 0.00 C ATOM 109 CE LYS A 11 -5.876 -4.195 3.865 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.894 -5.649 4.187 1.00 0.00 N ATOM 0 HA LYS A 11 -7.202 -5.163 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.419 -4.071 -0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.807 -3.100 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.725 -5.323 1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.155 -3.669 1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.453 -2.886 2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.061 -4.522 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.896 -3.782 4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.602 -3.676 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.691 -5.783 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.831 -6.042 3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.172 -6.139 3.621 1.00 0.00 H new ATOM 124 N PRO A 12 -7.737 -4.092 -2.175 1.00 0.00 N ATOM 125 CA PRO A 12 -8.200 -3.691 -3.507 1.00 0.00 C ATOM 126 C PRO A 12 -7.294 -2.641 -4.143 1.00 0.00 C ATOM 127 O PRO A 12 -7.399 -2.357 -5.336 1.00 0.00 O ATOM 128 CB PRO A 12 -9.589 -3.106 -3.239 1.00 0.00 C ATOM 129 CG PRO A 12 -9.541 -2.652 -1.821 1.00 0.00 C ATOM 130 CD PRO A 12 -8.632 -3.614 -1.108 1.00 0.00 C ATOM 0 HA PRO A 12 -8.202 -4.527 -4.206 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.806 -2.277 -3.913 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.369 -3.852 -3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.162 -1.632 -1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.536 -2.654 -1.377 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.077 -3.125 -0.307 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.190 -4.433 -0.655 1.00 0.00 H new ATOM 138 N TYR A 13 -6.404 -2.070 -3.339 1.00 0.00 N ATOM 139 CA TYR A 13 -5.481 -1.051 -3.823 1.00 0.00 C ATOM 140 C TYR A 13 -4.095 -1.236 -3.212 1.00 0.00 C ATOM 141 O TYR A 13 -3.942 -1.279 -1.991 1.00 0.00 O ATOM 142 CB TYR A 13 -6.012 0.346 -3.496 1.00 0.00 C ATOM 143 CG TYR A 13 -7.414 0.595 -4.004 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.646 0.906 -5.338 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.508 0.518 -3.150 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.925 1.135 -5.807 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.790 0.744 -3.610 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.994 1.052 -4.939 1.00 0.00 C ATOM 149 OH TYR A 13 -11.270 1.278 -5.403 1.00 0.00 O ATOM 0 H TYR A 13 -6.302 -2.296 -2.349 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.399 -1.157 -4.905 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.996 0.488 -2.415 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.341 1.090 -3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.811 0.970 -6.021 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.353 0.277 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.087 1.378 -6.847 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.629 0.680 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.907 0.751 -4.877 1.00 0.00 H new ATOM 159 N LYS A 14 -3.087 -1.345 -4.071 1.00 0.00 N ATOM 160 CA LYS A 14 -1.712 -1.524 -3.618 1.00 0.00 C ATOM 161 C LYS A 14 -0.794 -0.475 -4.239 1.00 0.00 C ATOM 162 O LYS A 14 -0.977 -0.079 -5.391 1.00 0.00 O ATOM 163 CB LYS A 14 -1.215 -2.927 -3.973 1.00 0.00 C ATOM 164 CG LYS A 14 0.067 -3.317 -3.259 1.00 0.00 C ATOM 165 CD LYS A 14 0.228 -4.826 -3.186 1.00 0.00 C ATOM 166 CE LYS A 14 1.670 -5.219 -2.905 1.00 0.00 C ATOM 167 NZ LYS A 14 1.765 -6.565 -2.274 1.00 0.00 N ATOM 0 H LYS A 14 -3.196 -1.313 -5.085 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.693 -1.402 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.992 -3.651 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.053 -2.984 -5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.921 -2.884 -3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.064 -2.901 -2.251 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.418 -5.225 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.096 -5.274 -4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.236 -5.214 -3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.127 -4.478 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.764 -6.796 -2.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.246 -6.563 -1.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.352 -7.276 -2.910 1.00 0.00 H new ATOM 181 N CYS A 15 0.194 -0.031 -3.471 1.00 0.00 N ATOM 182 CA CYS A 15 1.141 0.970 -3.945 1.00 0.00 C ATOM 183 C CYS A 15 2.108 0.367 -4.960 1.00 0.00 C ATOM 184 O CYS A 15 2.334 -0.843 -4.973 1.00 0.00 O ATOM 185 CB CYS A 15 1.922 1.562 -2.770 1.00 0.00 C ATOM 186 SG CYS A 15 3.265 2.690 -3.261 1.00 0.00 S ATOM 0 H CYS A 15 0.360 -0.349 -2.516 1.00 0.00 H new ATOM 0 HA CYS A 15 0.577 1.764 -4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.230 2.099 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.344 0.748 -2.181 1.00 0.00 H new ATOM 0 HG CYS A 15 3.557 3.476 -2.267 1.00 0.00 H new ATOM 191 N GLU A 16 2.676 1.219 -5.808 1.00 0.00 N ATOM 192 CA GLU A 16 3.617 0.769 -6.826 1.00 0.00 C ATOM 193 C GLU A 16 5.057 0.973 -6.364 1.00 0.00 C ATOM 194 O GLU A 16 5.937 0.167 -6.666 1.00 0.00 O ATOM 195 CB GLU A 16 3.380 1.519 -8.139 1.00 0.00 C ATOM 196 CG GLU A 16 4.222 1.004 -9.294 1.00 0.00 C ATOM 197 CD GLU A 16 4.053 1.832 -10.553 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.939 2.347 -10.780 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.037 1.965 -11.311 1.00 0.00 O ATOM 0 H GLU A 16 2.501 2.224 -5.810 1.00 0.00 H new ATOM 0 HA GLU A 16 3.453 -0.296 -6.990 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.326 1.443 -8.406 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.594 2.577 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.272 1.004 -9.002 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.950 -0.030 -9.504 1.00 0.00 H new ATOM 206 N GLU A 17 5.289 2.058 -5.631 1.00 0.00 N ATOM 207 CA GLU A 17 6.622 2.369 -5.129 1.00 0.00 C ATOM 208 C GLU A 17 7.118 1.274 -4.188 1.00 0.00 C ATOM 209 O GLU A 17 8.251 0.805 -4.306 1.00 0.00 O ATOM 210 CB GLU A 17 6.616 3.716 -4.403 1.00 0.00 C ATOM 211 CG GLU A 17 6.282 4.892 -5.305 1.00 0.00 C ATOM 212 CD GLU A 17 6.839 6.203 -4.785 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.020 6.225 -4.378 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.095 7.206 -4.784 1.00 0.00 O ATOM 0 H GLU A 17 4.572 2.735 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 17 7.299 2.426 -5.981 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.893 3.677 -3.588 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.595 3.881 -3.953 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.678 4.704 -6.303 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.199 4.975 -5.402 1.00 0.00 H new ATOM 221 N CYS A 18 6.263 0.872 -3.255 1.00 0.00 N ATOM 222 CA CYS A 18 6.613 -0.166 -2.293 1.00 0.00 C ATOM 223 C CYS A 18 5.535 -1.245 -2.241 1.00 0.00 C ATOM 224 O CYS A 18 5.831 -2.423 -2.043 1.00 0.00 O ATOM 225 CB CYS A 18 6.807 0.442 -0.902 1.00 0.00 C ATOM 226 SG CYS A 18 5.312 1.228 -0.219 1.00 0.00 S ATOM 0 H CYS A 18 5.322 1.249 -3.144 1.00 0.00 H new ATOM 0 HA CYS A 18 7.548 -0.625 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.138 -0.340 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.605 1.183 -0.949 1.00 0.00 H new ATOM 0 HG CYS A 18 5.310 2.493 -0.520 1.00 0.00 H new ATOM 231 N GLY A 19 4.284 -0.834 -2.423 1.00 0.00 N ATOM 232 CA GLY A 19 3.181 -1.777 -2.394 1.00 0.00 C ATOM 233 C GLY A 19 2.944 -2.349 -1.010 1.00 0.00 C ATOM 234 O GLY A 19 3.361 -3.469 -0.713 1.00 0.00 O ATOM 0 H GLY A 19 4.014 0.135 -2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.274 -1.281 -2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.384 -2.591 -3.090 1.00 0.00 H new ATOM 238 N LYS A 20 2.273 -1.579 -0.160 1.00 0.00 N ATOM 239 CA LYS A 20 1.981 -2.015 1.200 1.00 0.00 C ATOM 240 C LYS A 20 0.584 -2.621 1.289 1.00 0.00 C ATOM 241 O LYS A 20 0.384 -3.653 1.928 1.00 0.00 O ATOM 242 CB LYS A 20 2.100 -0.838 2.171 1.00 0.00 C ATOM 243 CG LYS A 20 2.455 -1.252 3.588 1.00 0.00 C ATOM 244 CD LYS A 20 1.212 -1.526 4.418 1.00 0.00 C ATOM 245 CE LYS A 20 0.637 -0.244 5.000 1.00 0.00 C ATOM 246 NZ LYS A 20 1.479 0.288 6.108 1.00 0.00 N ATOM 0 H LYS A 20 1.921 -0.649 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 20 2.708 -2.780 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.859 -0.149 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.156 -0.294 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.080 -2.145 3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.043 -0.466 4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.460 -2.015 3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.457 -2.216 5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.554 0.507 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.371 -0.432 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.930 0.976 6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.777 -0.495 6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.319 0.755 5.712 1.00 0.00 H new ATOM 260 N GLY A 21 -0.380 -1.973 0.641 1.00 0.00 N ATOM 261 CA GLY A 21 -1.746 -2.464 0.659 1.00 0.00 C ATOM 262 C GLY A 21 -2.685 -1.538 1.406 1.00 0.00 C ATOM 263 O GLY A 21 -2.457 -1.219 2.573 1.00 0.00 O ATOM 0 H GLY A 21 -0.239 -1.117 0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.099 -2.585 -0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.768 -3.450 1.123 1.00 0.00 H new ATOM 267 N PHE A 22 -3.745 -1.103 0.731 1.00 0.00 N ATOM 268 CA PHE A 22 -4.721 -0.206 1.338 1.00 0.00 C ATOM 269 C PHE A 22 -6.131 -0.526 0.849 1.00 0.00 C ATOM 270 O PHE A 22 -6.328 -0.905 -0.306 1.00 0.00 O ATOM 271 CB PHE A 22 -4.376 1.250 1.016 1.00 0.00 C ATOM 272 CG PHE A 22 -2.924 1.580 1.214 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.405 1.746 2.487 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.078 1.723 0.126 1.00 0.00 C ATOM 275 CE1 PHE A 22 -1.069 2.050 2.672 1.00 0.00 C ATOM 276 CE2 PHE A 22 -0.742 2.027 0.304 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.237 2.189 1.579 1.00 0.00 C ATOM 0 H PHE A 22 -3.949 -1.357 -0.235 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.688 -0.350 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.650 1.460 -0.018 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.978 1.905 1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.051 1.637 3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.468 1.595 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.677 2.179 3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.094 2.138 -0.553 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.807 2.424 1.721 1.00 0.00 H new ATOM 287 N ILE A 23 -7.107 -0.371 1.737 1.00 0.00 N ATOM 288 CA ILE A 23 -8.498 -0.643 1.397 1.00 0.00 C ATOM 289 C ILE A 23 -9.184 0.604 0.849 1.00 0.00 C ATOM 290 O ILE A 23 -10.141 0.511 0.079 1.00 0.00 O ATOM 291 CB ILE A 23 -9.286 -1.155 2.617 1.00 0.00 C ATOM 292 CG1 ILE A 23 -9.302 -0.097 3.722 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.685 -2.455 3.129 1.00 0.00 C ATOM 294 CD1 ILE A 23 -10.473 0.856 3.630 1.00 0.00 C ATOM 0 H ILE A 23 -6.960 -0.059 2.697 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.490 -1.417 0.630 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.314 -1.349 2.311 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.325 -0.596 4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.375 0.475 3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.253 -2.804 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.722 -3.208 2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.649 -2.286 3.422 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.419 1.578 4.445 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.440 1.382 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.405 0.295 3.703 1.00 0.00 H new ATOM 306 N CYS A 24 -8.689 1.769 1.251 1.00 0.00 N ATOM 307 CA CYS A 24 -9.253 3.036 0.799 1.00 0.00 C ATOM 308 C CYS A 24 -8.332 3.713 -0.210 1.00 0.00 C ATOM 309 O CYS A 24 -7.129 3.451 -0.242 1.00 0.00 O ATOM 310 CB CYS A 24 -9.494 3.964 1.991 1.00 0.00 C ATOM 311 SG CYS A 24 -8.031 4.245 3.015 1.00 0.00 S ATOM 0 H CYS A 24 -7.899 1.863 1.889 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.205 2.828 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.857 4.924 1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.284 3.542 2.613 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.334 5.043 3.995 1.00 0.00 H new ATOM 317 N ARG A 25 -8.904 4.584 -1.035 1.00 0.00 N ATOM 318 CA ARG A 25 -8.135 5.296 -2.048 1.00 0.00 C ATOM 319 C ARG A 25 -7.292 6.399 -1.415 1.00 0.00 C ATOM 320 O ARG A 25 -6.124 6.578 -1.761 1.00 0.00 O ATOM 321 CB ARG A 25 -9.069 5.895 -3.101 1.00 0.00 C ATOM 322 CG ARG A 25 -9.821 4.852 -3.912 1.00 0.00 C ATOM 323 CD ARG A 25 -10.981 4.263 -3.124 1.00 0.00 C ATOM 324 NE ARG A 25 -12.035 3.756 -3.998 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.982 2.916 -3.595 1.00 0.00 C ATOM 326 NH1 ARG A 25 -13.007 2.492 -2.339 1.00 0.00 N ATOM 327 NH2 ARG A 25 -13.907 2.499 -4.450 1.00 0.00 N ATOM 0 H ARG A 25 -9.898 4.813 -1.021 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.467 4.582 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.789 6.547 -2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.486 6.519 -3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.196 5.304 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.137 4.055 -4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.616 3.455 -2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.394 5.025 -2.463 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.045 4.063 -4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.298 2.811 -1.679 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.736 1.847 -2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.891 2.823 -5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.634 1.854 -4.140 1.00 0.00 H new ATOM 341 N ARG A 26 -7.892 7.136 -0.486 1.00 0.00 N ATOM 342 CA ARG A 26 -7.197 8.222 0.195 1.00 0.00 C ATOM 343 C ARG A 26 -5.804 7.783 0.638 1.00 0.00 C ATOM 344 O ARG A 26 -4.802 8.388 0.258 1.00 0.00 O ATOM 345 CB ARG A 26 -8.004 8.693 1.405 1.00 0.00 C ATOM 346 CG ARG A 26 -7.582 10.058 1.925 1.00 0.00 C ATOM 347 CD ARG A 26 -7.922 11.161 0.935 1.00 0.00 C ATOM 348 NE ARG A 26 -9.357 11.246 0.682 1.00 0.00 N ATOM 349 CZ ARG A 26 -9.885 11.899 -0.348 1.00 0.00 C ATOM 350 NH1 ARG A 26 -9.098 12.521 -1.215 1.00 0.00 N ATOM 351 NH2 ARG A 26 -11.201 11.931 -0.511 1.00 0.00 N ATOM 0 H ARG A 26 -8.858 7.001 -0.188 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.092 9.049 -0.507 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.060 8.727 1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.902 7.961 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.077 10.255 2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.509 10.059 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.565 12.116 1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.399 10.980 -0.004 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.989 10.778 1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.086 12.499 -1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.505 13.022 -2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.809 11.454 0.155 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.605 12.433 -1.302 1.00 0.00 H new ATOM 365 N ASP A 27 -5.751 6.729 1.444 1.00 0.00 N ATOM 366 CA ASP A 27 -4.482 6.208 1.939 1.00 0.00 C ATOM 367 C ASP A 27 -3.515 5.948 0.788 1.00 0.00 C ATOM 368 O ASP A 27 -2.362 6.378 0.822 1.00 0.00 O ATOM 369 CB ASP A 27 -4.709 4.921 2.733 1.00 0.00 C ATOM 370 CG ASP A 27 -3.508 4.542 3.578 1.00 0.00 C ATOM 371 OD1 ASP A 27 -2.378 4.566 3.048 1.00 0.00 O ATOM 372 OD2 ASP A 27 -3.700 4.222 4.769 1.00 0.00 O ATOM 0 H ASP A 27 -6.572 6.218 1.769 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.042 6.957 2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.579 5.044 3.378 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.936 4.108 2.044 1.00 0.00 H new ATOM 377 N LEU A 28 -3.993 5.239 -0.229 1.00 0.00 N ATOM 378 CA LEU A 28 -3.171 4.920 -1.392 1.00 0.00 C ATOM 379 C LEU A 28 -2.481 6.169 -1.931 1.00 0.00 C ATOM 380 O LEU A 28 -1.253 6.233 -1.995 1.00 0.00 O ATOM 381 CB LEU A 28 -4.027 4.283 -2.487 1.00 0.00 C ATOM 382 CG LEU A 28 -3.349 4.094 -3.845 1.00 0.00 C ATOM 383 CD1 LEU A 28 -2.074 3.279 -3.695 1.00 0.00 C ATOM 384 CD2 LEU A 28 -4.300 3.425 -4.827 1.00 0.00 C ATOM 0 H LEU A 28 -4.945 4.874 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.404 4.211 -1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.367 3.309 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.916 4.898 -2.630 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.084 5.076 -4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.605 3.154 -4.671 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.387 3.798 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.315 2.300 -3.280 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.801 3.298 -5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.596 2.450 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.185 4.047 -4.957 1.00 0.00 H new ATOM 396 N TYR A 29 -3.278 7.159 -2.315 1.00 0.00 N ATOM 397 CA TYR A 29 -2.745 8.407 -2.849 1.00 0.00 C ATOM 398 C TYR A 29 -1.976 9.173 -1.777 1.00 0.00 C ATOM 399 O TYR A 29 -0.765 9.369 -1.884 1.00 0.00 O ATOM 400 CB TYR A 29 -3.877 9.276 -3.399 1.00 0.00 C ATOM 401 CG TYR A 29 -4.555 8.687 -4.616 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.985 8.803 -5.878 1.00 0.00 C ATOM 403 CD2 TYR A 29 -5.765 8.014 -4.503 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.601 8.268 -6.992 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.388 7.474 -5.612 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.803 7.604 -6.854 1.00 0.00 C ATOM 407 OH TYR A 29 -6.419 7.068 -7.961 1.00 0.00 O ATOM 0 H TYR A 29 -4.296 7.122 -2.267 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.058 8.162 -3.659 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.621 9.427 -2.617 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.479 10.258 -3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.044 9.321 -5.989 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.227 7.911 -3.532 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.145 8.369 -7.966 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.328 6.953 -5.507 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.255 6.633 -7.692 1.00 0.00 H new ATOM 417 N THR A 30 -2.688 9.605 -0.741 1.00 0.00 N ATOM 418 CA THR A 30 -2.075 10.350 0.351 1.00 0.00 C ATOM 419 C THR A 30 -0.743 9.731 0.760 1.00 0.00 C ATOM 420 O THR A 30 0.205 10.441 1.098 1.00 0.00 O ATOM 421 CB THR A 30 -3.001 10.408 1.581 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.288 10.909 1.203 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.405 11.293 2.666 1.00 0.00 C ATOM 0 H THR A 30 -3.691 9.451 -0.636 1.00 0.00 H new ATOM 0 HA THR A 30 -1.904 11.363 -0.014 1.00 0.00 H new ATOM 0 HB THR A 30 -3.107 9.398 1.976 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.818 10.185 0.810 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.076 11.319 3.524 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.439 10.892 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.272 12.303 2.279 1.00 0.00 H new ATOM 431 N HIS A 31 -0.678 8.404 0.725 1.00 0.00 N ATOM 432 CA HIS A 31 0.540 7.689 1.091 1.00 0.00 C ATOM 433 C HIS A 31 1.724 8.173 0.260 1.00 0.00 C ATOM 434 O HIS A 31 2.799 8.448 0.794 1.00 0.00 O ATOM 435 CB HIS A 31 0.349 6.184 0.901 1.00 0.00 C ATOM 436 CG HIS A 31 1.625 5.449 0.625 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.613 5.275 1.571 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.070 4.839 -0.498 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.612 4.592 1.041 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.307 4.315 -0.214 1.00 0.00 N ATOM 0 H HIS A 31 -1.453 7.802 0.447 1.00 0.00 H new ATOM 0 HA HIS A 31 0.750 7.891 2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.114 5.769 1.796 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.344 6.015 0.077 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.578 5.620 2.530 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.549 4.776 -1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.523 4.308 1.547 1.00 0.00 H new ATOM 448 N HIS A 32 1.521 8.273 -1.050 1.00 0.00 N ATOM 449 CA HIS A 32 2.572 8.723 -1.955 1.00 0.00 C ATOM 450 C HIS A 32 3.405 9.828 -1.313 1.00 0.00 C ATOM 451 O HIS A 32 4.618 9.899 -1.512 1.00 0.00 O ATOM 452 CB HIS A 32 1.966 9.222 -3.267 1.00 0.00 C ATOM 453 CG HIS A 32 2.876 9.063 -4.446 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.753 10.044 -4.857 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.042 8.028 -5.303 1.00 0.00 C ATOM 456 CE1 HIS A 32 4.419 9.620 -5.916 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.006 8.400 -6.207 1.00 0.00 N ATOM 0 H HIS A 32 0.638 8.048 -1.508 1.00 0.00 H new ATOM 0 HA HIS A 32 3.224 7.875 -2.164 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.039 8.681 -3.458 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.705 10.275 -3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.515 7.086 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.173 10.177 -6.453 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.348 7.827 -6.978 1.00 0.00 H new ATOM 465 N MET A 33 2.746 10.688 -0.544 1.00 0.00 N ATOM 466 CA MET A 33 3.427 11.790 0.127 1.00 0.00 C ATOM 467 C MET A 33 4.753 11.327 0.722 1.00 0.00 C ATOM 468 O MET A 33 5.811 11.872 0.404 1.00 0.00 O ATOM 469 CB MET A 33 2.537 12.373 1.227 1.00 0.00 C ATOM 470 CG MET A 33 1.483 13.337 0.708 1.00 0.00 C ATOM 471 SD MET A 33 0.780 14.365 2.012 1.00 0.00 S ATOM 472 CE MET A 33 -0.102 15.585 1.043 1.00 0.00 C ATOM 0 H MET A 33 1.742 10.644 -0.370 1.00 0.00 H new ATOM 0 HA MET A 33 3.631 12.563 -0.613 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.043 11.557 1.754 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.163 12.889 1.954 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.926 13.977 -0.055 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.685 12.772 0.226 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.592 16.295 1.710 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.600 16.116 0.400 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.852 15.088 0.428 1.00 0.00 H new ATOM 482 N VAL A 34 4.690 10.320 1.587 1.00 0.00 N ATOM 483 CA VAL A 34 5.886 9.784 2.226 1.00 0.00 C ATOM 484 C VAL A 34 6.971 9.484 1.197 1.00 0.00 C ATOM 485 O VAL A 34 8.152 9.739 1.431 1.00 0.00 O ATOM 486 CB VAL A 34 5.573 8.500 3.015 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.244 8.630 3.743 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.568 7.293 2.089 1.00 0.00 C ATOM 0 H VAL A 34 3.823 9.859 1.862 1.00 0.00 H new ATOM 0 HA VAL A 34 6.245 10.547 2.917 1.00 0.00 H new ATOM 0 HB VAL A 34 6.355 8.354 3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.040 7.712 4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.290 9.469 4.438 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.448 8.802 3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.345 6.394 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.809 7.429 1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.547 7.190 1.620 1.00 0.00 H new ATOM 498 N HIS A 35 6.561 8.940 0.055 1.00 0.00 N ATOM 499 CA HIS A 35 7.498 8.606 -1.012 1.00 0.00 C ATOM 500 C HIS A 35 8.104 9.868 -1.618 1.00 0.00 C ATOM 501 O HIS A 35 9.267 9.878 -2.024 1.00 0.00 O ATOM 502 CB HIS A 35 6.796 7.791 -2.099 1.00 0.00 C ATOM 503 CG HIS A 35 6.690 6.331 -1.778 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.778 5.553 -1.443 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.615 5.509 -1.742 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.377 4.315 -1.216 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.069 4.262 -1.390 1.00 0.00 N ATOM 0 H HIS A 35 5.587 8.721 -0.155 1.00 0.00 H new ATOM 0 HA HIS A 35 8.302 8.009 -0.582 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.795 8.194 -2.255 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.337 7.910 -3.038 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.741 5.882 -1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.591 5.783 -1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.011 3.487 -0.936 1.00 0.00 H new ATOM 515 N THR A 36 7.309 10.932 -1.677 1.00 0.00 N ATOM 516 CA THR A 36 7.766 12.198 -2.234 1.00 0.00 C ATOM 517 C THR A 36 8.646 12.950 -1.243 1.00 0.00 C ATOM 518 O THR A 36 9.559 13.676 -1.634 1.00 0.00 O ATOM 519 CB THR A 36 6.581 13.096 -2.635 1.00 0.00 C ATOM 520 OG1 THR A 36 5.843 13.482 -1.470 1.00 0.00 O ATOM 521 CG2 THR A 36 5.661 12.375 -3.609 1.00 0.00 C ATOM 0 H THR A 36 6.345 10.941 -1.345 1.00 0.00 H new ATOM 0 HA THR A 36 8.349 11.959 -3.124 1.00 0.00 H new ATOM 0 HB THR A 36 6.977 13.986 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.099 12.911 -0.716 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.831 13.029 -3.878 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.219 12.108 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.273 11.470 -3.141 1.00 0.00 H new