USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=12 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 167:sc= -0.556 USER MOD Set 1.2: A 18 CYS SG : rot -88:sc= 0.286 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.86 K(o=-5.1,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.93 K(o=-5.1,f=-9.7!) USER MOD Single : A 11 LYS NZ :NH3+ -118:sc= -1.52 (180deg=-3.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.856) USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= 0.108 (180deg=-0.216) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 73:sc= 0.902 USER MOD Single : A 32 HIS : no HD1:sc= -0.339 X(o=-0.34,f=-0.061) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -1:sc= 0.139 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.068 -6.743 -0.470 1.00 0.00 N ATOM 103 CA LYS A 11 -6.434 -5.332 -0.498 1.00 0.00 C ATOM 104 C LYS A 11 -6.927 -4.924 -1.883 1.00 0.00 C ATOM 105 O LYS A 11 -6.436 -5.400 -2.907 1.00 0.00 O ATOM 106 CB LYS A 11 -5.239 -4.466 -0.095 1.00 0.00 C ATOM 107 CG LYS A 11 -4.836 -4.623 1.361 1.00 0.00 C ATOM 108 CD LYS A 11 -5.568 -3.634 2.252 1.00 0.00 C ATOM 109 CE LYS A 11 -5.737 -4.174 3.664 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.870 -3.079 4.665 1.00 0.00 N ATOM 0 HA LYS A 11 -7.243 -5.179 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.388 -4.719 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.479 -3.420 -0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.050 -5.639 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.760 -4.476 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.016 -2.695 2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.547 -3.414 1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.619 -4.813 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.880 -4.797 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.080 -3.128 5.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.853 -2.160 4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.770 -3.183 5.176 1.00 0.00 H new ATOM 124 N PRO A 12 -7.919 -4.022 -1.917 1.00 0.00 N ATOM 125 CA PRO A 12 -8.498 -3.530 -3.170 1.00 0.00 C ATOM 126 C PRO A 12 -7.531 -2.641 -3.946 1.00 0.00 C ATOM 127 O PRO A 12 -7.618 -2.533 -5.169 1.00 0.00 O ATOM 128 CB PRO A 12 -9.712 -2.722 -2.707 1.00 0.00 C ATOM 129 CG PRO A 12 -9.379 -2.301 -1.317 1.00 0.00 C ATOM 130 CD PRO A 12 -8.552 -3.413 -0.735 1.00 0.00 C ATOM 0 HA PRO A 12 -8.745 -4.344 -3.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.883 -1.860 -3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.621 -3.323 -2.732 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.826 -1.362 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.284 -2.139 -0.731 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.810 -3.036 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.168 -4.131 -0.194 1.00 0.00 H new ATOM 138 N TYR A 13 -6.611 -2.008 -3.227 1.00 0.00 N ATOM 139 CA TYR A 13 -5.628 -1.128 -3.848 1.00 0.00 C ATOM 140 C TYR A 13 -4.264 -1.277 -3.181 1.00 0.00 C ATOM 141 O TYR A 13 -4.170 -1.484 -1.971 1.00 0.00 O ATOM 142 CB TYR A 13 -6.093 0.328 -3.764 1.00 0.00 C ATOM 143 CG TYR A 13 -7.554 0.517 -4.100 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.984 0.560 -5.421 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.506 0.653 -3.097 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.319 0.734 -5.733 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.843 0.826 -3.399 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.244 0.866 -4.719 1.00 0.00 C ATOM 149 OH TYR A 13 -11.575 1.038 -5.025 1.00 0.00 O ATOM 0 H TYR A 13 -6.525 -2.088 -2.214 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.532 -1.413 -4.896 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.909 0.702 -2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.492 0.932 -4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.262 0.456 -6.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.195 0.623 -2.063 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.636 0.766 -6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.570 0.929 -2.607 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.094 1.113 -4.197 1.00 0.00 H new ATOM 159 N LYS A 14 -3.208 -1.171 -3.980 1.00 0.00 N ATOM 160 CA LYS A 14 -1.847 -1.292 -3.471 1.00 0.00 C ATOM 161 C LYS A 14 -0.930 -0.259 -4.118 1.00 0.00 C ATOM 162 O LYS A 14 -1.175 0.188 -5.239 1.00 0.00 O ATOM 163 CB LYS A 14 -1.308 -2.701 -3.727 1.00 0.00 C ATOM 164 CG LYS A 14 0.066 -2.945 -3.127 1.00 0.00 C ATOM 165 CD LYS A 14 0.343 -4.429 -2.955 1.00 0.00 C ATOM 166 CE LYS A 14 0.972 -5.027 -4.204 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.038 -5.266 -5.273 1.00 0.00 N ATOM 0 H LYS A 14 -3.269 -1.001 -4.984 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.870 -1.109 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.008 -3.429 -3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.261 -2.873 -4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.828 -2.504 -3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.136 -2.446 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.007 -4.580 -2.104 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.587 -4.950 -2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.745 -4.356 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.461 -5.967 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.273 -6.056 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.954 -5.500 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.139 -4.409 -5.853 1.00 0.00 H new ATOM 181 N CYS A 15 0.128 0.114 -3.406 1.00 0.00 N ATOM 182 CA CYS A 15 1.083 1.093 -3.911 1.00 0.00 C ATOM 183 C CYS A 15 2.002 0.468 -4.957 1.00 0.00 C ATOM 184 O CYS A 15 2.225 -0.743 -4.956 1.00 0.00 O ATOM 185 CB CYS A 15 1.915 1.665 -2.762 1.00 0.00 C ATOM 186 SG CYS A 15 3.275 2.753 -3.297 1.00 0.00 S ATOM 0 H CYS A 15 0.346 -0.247 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 15 0.522 1.900 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.258 2.224 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.330 0.840 -2.183 1.00 0.00 H new ATOM 0 HG CYS A 15 3.747 3.395 -2.270 1.00 0.00 H new ATOM 191 N GLU A 16 2.532 1.302 -5.846 1.00 0.00 N ATOM 192 CA GLU A 16 3.427 0.830 -6.896 1.00 0.00 C ATOM 193 C GLU A 16 4.886 0.996 -6.483 1.00 0.00 C ATOM 194 O GLU A 16 5.732 0.164 -6.810 1.00 0.00 O ATOM 195 CB GLU A 16 3.164 1.588 -8.199 1.00 0.00 C ATOM 196 CG GLU A 16 3.563 0.815 -9.445 1.00 0.00 C ATOM 197 CD GLU A 16 5.016 1.027 -9.823 1.00 0.00 C ATOM 198 OE1 GLU A 16 5.582 2.074 -9.444 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.587 0.145 -10.498 1.00 0.00 O ATOM 0 H GLU A 16 2.357 2.307 -5.860 1.00 0.00 H new ATOM 0 HA GLU A 16 3.232 -0.230 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.104 1.834 -8.258 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.709 2.531 -8.177 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.386 -0.248 -9.281 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.927 1.120 -10.276 1.00 0.00 H new ATOM 206 N GLU A 17 5.173 2.076 -5.764 1.00 0.00 N ATOM 207 CA GLU A 17 6.530 2.352 -5.308 1.00 0.00 C ATOM 208 C GLU A 17 7.030 1.243 -4.387 1.00 0.00 C ATOM 209 O GLU A 17 8.084 0.651 -4.624 1.00 0.00 O ATOM 210 CB GLU A 17 6.584 3.697 -4.580 1.00 0.00 C ATOM 211 CG GLU A 17 6.820 4.879 -5.505 1.00 0.00 C ATOM 212 CD GLU A 17 5.559 5.321 -6.221 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.967 4.493 -6.946 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.164 6.494 -6.057 1.00 0.00 O ATOM 0 H GLU A 17 4.484 2.774 -5.485 1.00 0.00 H new ATOM 0 HA GLU A 17 7.178 2.395 -6.183 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.648 3.848 -4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.378 3.666 -3.834 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.217 5.714 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.577 4.613 -6.242 1.00 0.00 H new ATOM 221 N CYS A 18 6.267 0.967 -3.334 1.00 0.00 N ATOM 222 CA CYS A 18 6.632 -0.070 -2.376 1.00 0.00 C ATOM 223 C CYS A 18 5.538 -1.129 -2.278 1.00 0.00 C ATOM 224 O CYS A 18 5.819 -2.313 -2.095 1.00 0.00 O ATOM 225 CB CYS A 18 6.884 0.546 -0.998 1.00 0.00 C ATOM 226 SG CYS A 18 5.435 1.386 -0.282 1.00 0.00 S ATOM 0 H CYS A 18 5.392 1.447 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 18 7.547 -0.548 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.210 -0.239 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.703 1.261 -1.076 1.00 0.00 H new ATOM 0 HG CYS A 18 5.411 2.624 -0.679 1.00 0.00 H new ATOM 231 N GLY A 19 4.287 -0.694 -2.403 1.00 0.00 N ATOM 232 CA GLY A 19 3.170 -1.617 -2.326 1.00 0.00 C ATOM 233 C GLY A 19 2.872 -2.050 -0.905 1.00 0.00 C ATOM 234 O GLY A 19 3.047 -3.218 -0.553 1.00 0.00 O ATOM 0 H GLY A 19 4.028 0.281 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.284 -1.146 -2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.387 -2.496 -2.932 1.00 0.00 H new ATOM 238 N LYS A 20 2.423 -1.108 -0.082 1.00 0.00 N ATOM 239 CA LYS A 20 2.101 -1.397 1.310 1.00 0.00 C ATOM 240 C LYS A 20 0.750 -2.097 1.422 1.00 0.00 C ATOM 241 O LYS A 20 0.593 -3.045 2.190 1.00 0.00 O ATOM 242 CB LYS A 20 2.087 -0.106 2.131 1.00 0.00 C ATOM 243 CG LYS A 20 1.699 -0.313 3.585 1.00 0.00 C ATOM 244 CD LYS A 20 2.795 -1.027 4.358 1.00 0.00 C ATOM 245 CE LYS A 20 2.254 -1.675 5.623 1.00 0.00 C ATOM 246 NZ LYS A 20 1.408 -2.862 5.319 1.00 0.00 N ATOM 0 H LYS A 20 2.274 -0.137 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 20 2.870 -2.062 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.075 0.352 2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.390 0.597 1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.495 0.652 4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.778 -0.893 3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.252 -1.788 3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.580 -0.317 4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.085 -1.975 6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.669 -0.946 6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.506 -2.786 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.224 -2.904 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.903 -3.727 5.617 1.00 0.00 H new ATOM 260 N GLY A 21 -0.223 -1.624 0.648 1.00 0.00 N ATOM 261 CA GLY A 21 -1.547 -2.218 0.675 1.00 0.00 C ATOM 262 C GLY A 21 -2.534 -1.397 1.481 1.00 0.00 C ATOM 263 O GLY A 21 -2.307 -1.120 2.659 1.00 0.00 O ATOM 0 H GLY A 21 -0.118 -0.841 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.915 -2.324 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.483 -3.221 1.097 1.00 0.00 H new ATOM 267 N PHE A 22 -3.633 -1.005 0.845 1.00 0.00 N ATOM 268 CA PHE A 22 -4.657 -0.208 1.509 1.00 0.00 C ATOM 269 C PHE A 22 -6.050 -0.601 1.027 1.00 0.00 C ATOM 270 O PHE A 22 -6.195 -1.369 0.075 1.00 0.00 O ATOM 271 CB PHE A 22 -4.419 1.282 1.255 1.00 0.00 C ATOM 272 CG PHE A 22 -3.009 1.719 1.529 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.030 1.599 0.556 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.661 2.250 2.761 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.731 2.001 0.805 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.364 2.654 3.016 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.398 2.528 2.037 1.00 0.00 C ATOM 0 H PHE A 22 -3.837 -1.226 -0.130 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.594 -0.401 2.580 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.666 1.510 0.218 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.098 1.862 1.880 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.285 1.186 -0.409 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.412 2.349 3.531 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.022 1.903 0.037 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.106 3.068 3.980 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.616 2.841 2.235 1.00 0.00 H new ATOM 287 N ILE A 23 -7.072 -0.070 1.691 1.00 0.00 N ATOM 288 CA ILE A 23 -8.453 -0.365 1.330 1.00 0.00 C ATOM 289 C ILE A 23 -9.102 0.821 0.624 1.00 0.00 C ATOM 290 O ILE A 23 -9.746 0.662 -0.413 1.00 0.00 O ATOM 291 CB ILE A 23 -9.292 -0.734 2.568 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.518 -1.701 3.466 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.620 -1.342 2.145 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.952 -1.659 4.914 1.00 0.00 C ATOM 0 H ILE A 23 -6.969 0.566 2.481 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.427 -1.218 0.652 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.495 0.174 3.135 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.643 -2.715 3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.455 -1.467 3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.202 -1.598 3.031 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.174 -0.622 1.542 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.438 -2.242 1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.361 -2.370 5.492 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.801 -0.655 5.310 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.007 -1.922 4.985 1.00 0.00 H new ATOM 306 N CYS A 24 -8.926 2.008 1.193 1.00 0.00 N ATOM 307 CA CYS A 24 -9.494 3.223 0.617 1.00 0.00 C ATOM 308 C CYS A 24 -8.475 3.934 -0.266 1.00 0.00 C ATOM 309 O CYS A 24 -7.400 4.318 0.195 1.00 0.00 O ATOM 310 CB CYS A 24 -9.971 4.162 1.726 1.00 0.00 C ATOM 311 SG CYS A 24 -11.387 3.540 2.663 1.00 0.00 S ATOM 0 H CYS A 24 -8.395 2.156 2.051 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.346 2.940 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.145 4.343 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.235 5.123 1.285 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.714 4.403 3.579 1.00 0.00 H new ATOM 317 N ARG A 25 -8.819 4.105 -1.538 1.00 0.00 N ATOM 318 CA ARG A 25 -7.932 4.768 -2.487 1.00 0.00 C ATOM 319 C ARG A 25 -7.295 6.006 -1.862 1.00 0.00 C ATOM 320 O ARG A 25 -6.101 6.254 -2.032 1.00 0.00 O ATOM 321 CB ARG A 25 -8.703 5.160 -3.749 1.00 0.00 C ATOM 322 CG ARG A 25 -9.247 3.972 -4.524 1.00 0.00 C ATOM 323 CD ARG A 25 -10.359 4.389 -5.474 1.00 0.00 C ATOM 324 NE ARG A 25 -10.541 3.428 -6.559 1.00 0.00 N ATOM 325 CZ ARG A 25 -9.667 3.257 -7.544 1.00 0.00 C ATOM 326 NH1 ARG A 25 -8.555 3.978 -7.580 1.00 0.00 N ATOM 327 NH2 ARG A 25 -9.903 2.362 -8.495 1.00 0.00 N ATOM 0 H ARG A 25 -9.705 3.794 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.140 4.069 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.531 5.812 -3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.047 5.738 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.441 3.504 -5.089 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.624 3.223 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.291 4.490 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.130 5.369 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.386 2.857 -6.560 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.369 4.666 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.885 3.845 -8.338 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.757 1.804 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.231 2.232 -9.251 1.00 0.00 H new ATOM 341 N ARG A 26 -8.099 6.779 -1.140 1.00 0.00 N ATOM 342 CA ARG A 26 -7.614 7.991 -0.491 1.00 0.00 C ATOM 343 C ARG A 26 -6.278 7.740 0.201 1.00 0.00 C ATOM 344 O ARG A 26 -5.328 8.506 0.037 1.00 0.00 O ATOM 345 CB ARG A 26 -8.640 8.497 0.525 1.00 0.00 C ATOM 346 CG ARG A 26 -8.622 10.005 0.709 1.00 0.00 C ATOM 347 CD ARG A 26 -7.482 10.442 1.616 1.00 0.00 C ATOM 348 NE ARG A 26 -7.643 9.939 2.978 1.00 0.00 N ATOM 349 CZ ARG A 26 -7.001 10.442 4.027 1.00 0.00 C ATOM 350 NH1 ARG A 26 -6.161 11.455 3.872 1.00 0.00 N ATOM 351 NH2 ARG A 26 -7.200 9.930 5.235 1.00 0.00 N ATOM 0 H ARG A 26 -9.090 6.588 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.469 8.751 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.636 8.190 0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.452 8.020 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.522 10.490 -0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.571 10.332 1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.536 10.086 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.431 11.531 1.635 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.283 9.160 3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.005 11.851 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.670 11.839 4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.846 9.150 5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.707 10.316 6.040 1.00 0.00 H new ATOM 365 N ASP A 27 -6.212 6.663 0.976 1.00 0.00 N ATOM 366 CA ASP A 27 -4.992 6.310 1.693 1.00 0.00 C ATOM 367 C ASP A 27 -3.844 6.057 0.721 1.00 0.00 C ATOM 368 O ASP A 27 -2.750 6.600 0.882 1.00 0.00 O ATOM 369 CB ASP A 27 -5.225 5.071 2.560 1.00 0.00 C ATOM 370 CG ASP A 27 -6.008 5.385 3.820 1.00 0.00 C ATOM 371 OD1 ASP A 27 -5.382 5.781 4.825 1.00 0.00 O ATOM 372 OD2 ASP A 27 -7.248 5.235 3.800 1.00 0.00 O ATOM 0 H ASP A 27 -6.989 6.019 1.124 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.722 7.148 2.335 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.762 4.321 1.980 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.264 4.636 2.832 1.00 0.00 H new ATOM 377 N LEU A 28 -4.100 5.229 -0.286 1.00 0.00 N ATOM 378 CA LEU A 28 -3.087 4.903 -1.284 1.00 0.00 C ATOM 379 C LEU A 28 -2.360 6.160 -1.753 1.00 0.00 C ATOM 380 O LEU A 28 -1.137 6.258 -1.646 1.00 0.00 O ATOM 381 CB LEU A 28 -3.730 4.197 -2.479 1.00 0.00 C ATOM 382 CG LEU A 28 -2.869 4.089 -3.738 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.581 3.337 -3.441 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.642 3.406 -4.856 1.00 0.00 C ATOM 0 H LEU A 28 -5.000 4.771 -0.433 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.359 4.235 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.015 3.191 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.649 4.724 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.610 5.096 -4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.981 3.270 -4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.019 3.868 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.819 2.333 -3.088 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.014 3.338 -5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.932 2.404 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.536 3.986 -5.087 1.00 0.00 H new ATOM 396 N TYR A 29 -3.120 7.119 -2.269 1.00 0.00 N ATOM 397 CA TYR A 29 -2.549 8.369 -2.754 1.00 0.00 C ATOM 398 C TYR A 29 -1.803 9.096 -1.639 1.00 0.00 C ATOM 399 O TYR A 29 -0.617 9.405 -1.767 1.00 0.00 O ATOM 400 CB TYR A 29 -3.647 9.271 -3.320 1.00 0.00 C ATOM 401 CG TYR A 29 -4.113 8.865 -4.699 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.921 7.749 -4.881 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.745 9.596 -5.822 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.349 7.374 -6.139 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.169 9.229 -7.084 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.971 8.117 -7.238 1.00 0.00 C ATOM 407 OH TYR A 29 -5.394 7.748 -8.494 1.00 0.00 O ATOM 0 H TYR A 29 -4.134 7.054 -2.362 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.840 8.131 -3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.499 9.262 -2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.280 10.297 -3.357 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.219 7.165 -4.023 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.116 10.466 -5.706 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.976 6.504 -6.262 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.874 9.809 -7.946 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.040 8.377 -9.156 1.00 0.00 H new ATOM 417 N THR A 30 -2.506 9.366 -0.544 1.00 0.00 N ATOM 418 CA THR A 30 -1.912 10.056 0.595 1.00 0.00 C ATOM 419 C THR A 30 -0.547 9.474 0.940 1.00 0.00 C ATOM 420 O THR A 30 0.412 10.210 1.175 1.00 0.00 O ATOM 421 CB THR A 30 -2.821 9.976 1.836 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.137 10.437 1.510 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.254 10.810 2.976 1.00 0.00 C ATOM 0 H THR A 30 -3.488 9.117 -0.421 1.00 0.00 H new ATOM 0 HA THR A 30 -1.795 11.100 0.306 1.00 0.00 H new ATOM 0 HB THR A 30 -2.870 8.935 2.157 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.592 9.766 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.912 10.738 3.842 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.264 10.438 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.179 11.851 2.663 1.00 0.00 H new ATOM 431 N HIS A 31 -0.464 8.147 0.969 1.00 0.00 N ATOM 432 CA HIS A 31 0.786 7.466 1.285 1.00 0.00 C ATOM 433 C HIS A 31 1.928 8.000 0.426 1.00 0.00 C ATOM 434 O HIS A 31 3.027 8.250 0.921 1.00 0.00 O ATOM 435 CB HIS A 31 0.637 5.959 1.075 1.00 0.00 C ATOM 436 CG HIS A 31 1.925 5.269 0.747 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.919 5.049 1.677 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.379 4.747 -0.417 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.929 4.424 1.099 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.626 4.229 -0.171 1.00 0.00 N ATOM 0 H HIS A 31 -1.248 7.523 0.777 1.00 0.00 H new ATOM 0 HA HIS A 31 1.021 7.658 2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.216 5.515 1.977 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.076 5.782 0.270 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.880 5.326 2.658 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.857 4.740 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.847 4.124 1.583 1.00 0.00 H new ATOM 448 N HIS A 32 1.661 8.173 -0.865 1.00 0.00 N ATOM 449 CA HIS A 32 2.666 8.678 -1.793 1.00 0.00 C ATOM 450 C HIS A 32 3.526 9.750 -1.132 1.00 0.00 C ATOM 451 O HIS A 32 4.713 9.880 -1.432 1.00 0.00 O ATOM 452 CB HIS A 32 1.996 9.245 -3.045 1.00 0.00 C ATOM 453 CG HIS A 32 2.960 9.574 -4.143 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.762 10.607 -5.034 1.00 0.00 N ATOM 455 CD2 HIS A 32 4.135 8.999 -4.491 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.773 10.653 -5.884 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.620 9.688 -5.575 1.00 0.00 N ATOM 0 H HIS A 32 0.757 7.971 -1.292 1.00 0.00 H new ATOM 0 HA HIS A 32 3.310 7.847 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.268 8.524 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.444 10.145 -2.776 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.604 8.155 -4.006 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.887 11.359 -6.693 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.493 9.487 -6.063 1.00 0.00 H new ATOM 465 N MET A 33 2.920 10.516 -0.231 1.00 0.00 N ATOM 466 CA MET A 33 3.631 11.577 0.473 1.00 0.00 C ATOM 467 C MET A 33 4.987 11.086 0.968 1.00 0.00 C ATOM 468 O MET A 33 6.013 11.728 0.738 1.00 0.00 O ATOM 469 CB MET A 33 2.798 12.084 1.652 1.00 0.00 C ATOM 470 CG MET A 33 1.562 12.864 1.231 1.00 0.00 C ATOM 471 SD MET A 33 1.960 14.494 0.572 1.00 0.00 S ATOM 472 CE MET A 33 0.787 14.609 -0.777 1.00 0.00 C ATOM 0 H MET A 33 1.938 10.422 0.029 1.00 0.00 H new ATOM 0 HA MET A 33 3.794 12.397 -0.226 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.491 11.234 2.262 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.422 12.719 2.281 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.017 12.295 0.478 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.898 12.975 2.088 1.00 0.00 H new ATOM 0 HE1 MET A 33 0.909 15.566 -1.285 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.964 13.798 -1.483 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.227 14.533 -0.385 1.00 0.00 H new ATOM 482 N VAL A 34 4.986 9.945 1.650 1.00 0.00 N ATOM 483 CA VAL A 34 6.217 9.368 2.177 1.00 0.00 C ATOM 484 C VAL A 34 7.246 9.163 1.070 1.00 0.00 C ATOM 485 O VAL A 34 8.452 9.219 1.311 1.00 0.00 O ATOM 486 CB VAL A 34 5.952 8.019 2.872 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.895 8.175 3.954 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.535 6.969 1.854 1.00 0.00 C ATOM 0 H VAL A 34 4.146 9.402 1.851 1.00 0.00 H new ATOM 0 HA VAL A 34 6.610 10.074 2.908 1.00 0.00 H new ATOM 0 HB VAL A 34 6.875 7.686 3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.721 7.212 4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.239 8.894 4.697 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.967 8.531 3.507 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.352 6.022 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.624 7.292 1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.330 6.839 1.119 1.00 0.00 H new ATOM 498 N HIS A 35 6.761 8.926 -0.145 1.00 0.00 N ATOM 499 CA HIS A 35 7.639 8.714 -1.290 1.00 0.00 C ATOM 500 C HIS A 35 8.119 10.045 -1.861 1.00 0.00 C ATOM 501 O HIS A 35 9.207 10.132 -2.431 1.00 0.00 O ATOM 502 CB HIS A 35 6.915 7.913 -2.373 1.00 0.00 C ATOM 503 CG HIS A 35 6.806 6.451 -2.064 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.876 5.687 -1.649 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.744 5.614 -2.110 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.478 4.443 -1.456 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.187 4.372 -1.728 1.00 0.00 N ATOM 0 H HIS A 35 5.766 8.876 -0.362 1.00 0.00 H new ATOM 0 HA HIS A 35 8.508 8.150 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.914 8.323 -2.509 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.442 8.038 -3.319 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.827 6.029 -1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.735 5.875 -2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.101 3.623 -1.131 1.00 0.00 H new ATOM 515 N THR A 36 7.300 11.080 -1.703 1.00 0.00 N ATOM 516 CA THR A 36 7.640 12.406 -2.204 1.00 0.00 C ATOM 517 C THR A 36 8.359 13.228 -1.141 1.00 0.00 C ATOM 518 O THR A 36 8.344 14.458 -1.178 1.00 0.00 O ATOM 519 CB THR A 36 6.385 13.170 -2.667 1.00 0.00 C ATOM 520 OG1 THR A 36 5.436 13.247 -1.597 1.00 0.00 O ATOM 521 CG2 THR A 36 5.748 12.489 -3.868 1.00 0.00 C ATOM 0 H THR A 36 6.397 11.026 -1.232 1.00 0.00 H new ATOM 0 HA THR A 36 8.303 12.261 -3.057 1.00 0.00 H new ATOM 0 HB THR A 36 6.687 14.176 -2.958 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.789 12.778 -0.812 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.864 13.047 -4.176 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.463 12.458 -4.690 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.460 11.473 -3.600 1.00 0.00 H new