USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 130:sc= -0.398 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= 0.43 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.01 K(o=-9.4,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.46! C(o=-9.4!,f=-9.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.0134 X(o=0.013,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.419 K(o=-0.42,f=-2!) USER MOD Single : A 25 LYS NZ :NH3+ -117:sc= -0.732 (180deg=-2.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.75! C(o=-2.7!,f=-5.7!) USER MOD Single : A 29 ASN : amide:sc= -0.451 K(o=-0.45,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.358 -8.626 -7.659 1.00 0.00 N ATOM 125 CA PRO A 12 7.812 -8.322 -8.986 1.00 0.00 C ATOM 126 C PRO A 12 7.095 -6.977 -9.023 1.00 0.00 C ATOM 127 O PRO A 12 7.280 -6.190 -9.951 1.00 0.00 O ATOM 128 CB PRO A 12 6.822 -9.463 -9.232 1.00 0.00 C ATOM 129 CG PRO A 12 6.425 -9.921 -7.871 1.00 0.00 C ATOM 130 CD PRO A 12 7.635 -9.727 -7.000 1.00 0.00 C ATOM 0 HA PRO A 12 8.594 -8.248 -9.742 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.958 -9.121 -9.802 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.282 -10.270 -9.803 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.578 -9.345 -7.497 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.118 -10.967 -7.885 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.357 -9.470 -5.978 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.241 -10.631 -6.948 1.00 0.00 H new ATOM 138 N TYR A 13 6.276 -6.720 -8.009 1.00 0.00 N ATOM 139 CA TYR A 13 5.529 -5.471 -7.927 1.00 0.00 C ATOM 140 C TYR A 13 5.978 -4.646 -6.725 1.00 0.00 C ATOM 141 O TYR A 13 6.074 -5.157 -5.608 1.00 0.00 O ATOM 142 CB TYR A 13 4.029 -5.754 -7.834 1.00 0.00 C ATOM 143 CG TYR A 13 3.545 -6.785 -8.829 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.413 -6.471 -10.176 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.220 -8.073 -8.422 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.971 -7.409 -11.088 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.777 -9.018 -9.327 1.00 0.00 C ATOM 148 CZ TYR A 13 2.654 -8.681 -10.659 1.00 0.00 C ATOM 149 OH TYR A 13 2.214 -9.620 -11.564 1.00 0.00 O ATOM 0 H TYR A 13 6.113 -7.361 -7.232 1.00 0.00 H new ATOM 0 HA TYR A 13 5.728 -4.898 -8.833 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.794 -6.096 -6.826 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.482 -4.824 -7.991 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.660 -5.476 -10.516 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.315 -8.340 -7.380 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.874 -7.148 -12.132 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.528 -10.015 -8.994 1.00 0.00 H new ATOM 0 HH TYR A 13 2.035 -10.464 -11.099 1.00 0.00 H new ATOM 159 N ILE A 14 6.250 -3.367 -6.962 1.00 0.00 N ATOM 160 CA ILE A 14 6.686 -2.470 -5.899 1.00 0.00 C ATOM 161 C ILE A 14 6.273 -1.031 -6.190 1.00 0.00 C ATOM 162 O ILE A 14 6.443 -0.538 -7.305 1.00 0.00 O ATOM 163 CB ILE A 14 8.213 -2.525 -5.707 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.646 -3.931 -5.284 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.655 -1.496 -4.677 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.146 -4.120 -5.262 1.00 0.00 C ATOM 0 H ILE A 14 6.176 -2.929 -7.880 1.00 0.00 H new ATOM 0 HA ILE A 14 6.200 -2.807 -4.983 1.00 0.00 H new ATOM 0 HB ILE A 14 8.692 -2.288 -6.657 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.247 -4.142 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.206 -4.658 -5.966 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.737 -1.547 -4.552 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.376 -0.498 -5.016 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.170 -1.704 -3.723 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.380 -5.139 -4.953 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.550 -3.941 -6.258 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.591 -3.417 -4.558 1.00 0.00 H new ATOM 178 N CYS A 15 5.731 -0.361 -5.178 1.00 0.00 N ATOM 179 CA CYS A 15 5.295 1.023 -5.324 1.00 0.00 C ATOM 180 C CYS A 15 6.493 1.962 -5.431 1.00 0.00 C ATOM 181 O CYS A 15 7.384 1.948 -4.584 1.00 0.00 O ATOM 182 CB CYS A 15 4.418 1.430 -4.138 1.00 0.00 C ATOM 183 SG CYS A 15 3.552 3.016 -4.365 1.00 0.00 S ATOM 0 H CYS A 15 5.583 -0.754 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 15 4.712 1.100 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.680 0.648 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.039 1.492 -3.245 1.00 0.00 H new ATOM 0 HG CYS A 15 2.290 2.864 -4.091 1.00 0.00 H new ATOM 188 N ASN A 16 6.505 2.778 -6.480 1.00 0.00 N ATOM 189 CA ASN A 16 7.593 3.725 -6.700 1.00 0.00 C ATOM 190 C ASN A 16 7.227 5.107 -6.167 1.00 0.00 C ATOM 191 O ASN A 16 7.779 6.117 -6.603 1.00 0.00 O ATOM 192 CB ASN A 16 7.928 3.813 -8.190 1.00 0.00 C ATOM 193 CG ASN A 16 8.926 2.755 -8.621 1.00 0.00 C ATOM 194 OD1 ASN A 16 10.045 3.071 -9.026 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.523 1.493 -8.537 1.00 0.00 N ATOM 0 H ASN A 16 5.774 2.803 -7.191 1.00 0.00 H new ATOM 0 HA ASN A 16 8.468 3.366 -6.159 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.013 3.705 -8.772 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.332 4.801 -8.411 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.150 0.738 -8.814 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.586 1.278 -8.195 1.00 0.00 H new ATOM 202 N GLU A 17 6.293 5.143 -5.222 1.00 0.00 N ATOM 203 CA GLU A 17 5.854 6.401 -4.630 1.00 0.00 C ATOM 204 C GLU A 17 6.202 6.455 -3.145 1.00 0.00 C ATOM 205 O GLU A 17 6.739 7.450 -2.658 1.00 0.00 O ATOM 206 CB GLU A 17 4.346 6.580 -4.818 1.00 0.00 C ATOM 207 CG GLU A 17 3.959 7.073 -6.203 1.00 0.00 C ATOM 208 CD GLU A 17 2.591 6.585 -6.635 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.583 7.126 -6.133 1.00 0.00 O ATOM 210 OE2 GLU A 17 2.527 5.663 -7.474 1.00 0.00 O ATOM 0 H GLU A 17 5.826 4.316 -4.850 1.00 0.00 H new ATOM 0 HA GLU A 17 6.375 7.213 -5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.849 5.628 -4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.977 7.286 -4.074 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.972 8.163 -6.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.704 6.739 -6.925 1.00 0.00 H new ATOM 217 N CYS A 18 5.891 5.379 -2.431 1.00 0.00 N ATOM 218 CA CYS A 18 6.168 5.302 -1.002 1.00 0.00 C ATOM 219 C CYS A 18 7.305 4.322 -0.721 1.00 0.00 C ATOM 220 O CYS A 18 8.148 4.565 0.141 1.00 0.00 O ATOM 221 CB CYS A 18 4.913 4.875 -0.239 1.00 0.00 C ATOM 222 SG CYS A 18 4.261 3.247 -0.731 1.00 0.00 S ATOM 0 H CYS A 18 5.446 4.547 -2.819 1.00 0.00 H new ATOM 0 HA CYS A 18 6.471 6.292 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.138 4.857 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.137 5.626 -0.389 1.00 0.00 H new ATOM 0 HG CYS A 18 4.035 3.239 -2.011 1.00 0.00 H new ATOM 227 N GLY A 19 7.319 3.214 -1.456 1.00 0.00 N ATOM 228 CA GLY A 19 8.356 2.216 -1.271 1.00 0.00 C ATOM 229 C GLY A 19 7.822 0.931 -0.668 1.00 0.00 C ATOM 230 O GLY A 19 8.417 0.375 0.255 1.00 0.00 O ATOM 0 H GLY A 19 6.631 2.990 -2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.821 1.997 -2.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.135 2.621 -0.625 1.00 0.00 H new ATOM 234 N LYS A 20 6.695 0.458 -1.190 1.00 0.00 N ATOM 235 CA LYS A 20 6.080 -0.769 -0.699 1.00 0.00 C ATOM 236 C LYS A 20 6.237 -1.900 -1.710 1.00 0.00 C ATOM 237 O LYS A 20 6.375 -1.658 -2.909 1.00 0.00 O ATOM 238 CB LYS A 20 4.596 -0.537 -0.403 1.00 0.00 C ATOM 239 CG LYS A 20 4.017 -1.514 0.605 1.00 0.00 C ATOM 240 CD LYS A 20 2.703 -1.010 1.178 1.00 0.00 C ATOM 241 CE LYS A 20 2.926 -0.153 2.415 1.00 0.00 C ATOM 242 NZ LYS A 20 1.686 -0.020 3.229 1.00 0.00 N ATOM 0 H LYS A 20 6.189 0.907 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 20 6.588 -1.056 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.463 0.478 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.033 -0.611 -1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.860 -2.481 0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.731 -1.671 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.174 -0.429 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.066 -1.858 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.715 -0.594 3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.271 0.836 2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.880 0.571 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.940 0.424 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.371 -0.962 3.538 1.00 0.00 H new ATOM 256 N SER A 21 6.213 -3.134 -1.219 1.00 0.00 N ATOM 257 CA SER A 21 6.355 -4.302 -2.081 1.00 0.00 C ATOM 258 C SER A 21 5.087 -5.150 -2.061 1.00 0.00 C ATOM 259 O SER A 21 4.455 -5.317 -1.017 1.00 0.00 O ATOM 260 CB SER A 21 7.553 -5.146 -1.638 1.00 0.00 C ATOM 261 OG SER A 21 8.676 -4.329 -1.358 1.00 0.00 O ATOM 0 H SER A 21 6.097 -3.352 -0.229 1.00 0.00 H new ATOM 0 HA SER A 21 6.522 -3.953 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.288 -5.722 -0.751 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.806 -5.862 -2.420 1.00 0.00 H new ATOM 0 HG SER A 21 9.427 -4.891 -1.076 1.00 0.00 H new ATOM 267 N PHE A 22 4.720 -5.682 -3.222 1.00 0.00 N ATOM 268 CA PHE A 22 3.526 -6.512 -3.339 1.00 0.00 C ATOM 269 C PHE A 22 3.808 -7.753 -4.181 1.00 0.00 C ATOM 270 O PHE A 22 4.521 -7.688 -5.183 1.00 0.00 O ATOM 271 CB PHE A 22 2.381 -5.709 -3.960 1.00 0.00 C ATOM 272 CG PHE A 22 2.037 -4.464 -3.194 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.167 -4.516 -2.117 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.585 -3.242 -3.550 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.848 -3.371 -1.411 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.270 -2.094 -2.847 1.00 0.00 C ATOM 277 CZ PHE A 22 1.401 -2.159 -1.775 1.00 0.00 C ATOM 0 H PHE A 22 5.232 -5.553 -4.095 1.00 0.00 H new ATOM 0 HA PHE A 22 3.235 -6.832 -2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.651 -5.435 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.496 -6.343 -4.024 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.733 -5.461 -1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.266 -3.186 -4.386 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.166 -3.424 -0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.703 -1.147 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.155 -1.264 -1.223 1.00 0.00 H new ATOM 287 N ILE A 23 3.242 -8.882 -3.767 1.00 0.00 N ATOM 288 CA ILE A 23 3.432 -10.137 -4.482 1.00 0.00 C ATOM 289 C ILE A 23 2.529 -10.212 -5.709 1.00 0.00 C ATOM 290 O ILE A 23 2.834 -10.913 -6.674 1.00 0.00 O ATOM 291 CB ILE A 23 3.148 -11.350 -3.576 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.642 -11.508 -3.355 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.871 -11.197 -2.246 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.040 -10.418 -2.496 1.00 0.00 C ATOM 0 H ILE A 23 2.649 -8.953 -2.940 1.00 0.00 H new ATOM 0 HA ILE A 23 4.475 -10.166 -4.798 1.00 0.00 H new ATOM 0 HB ILE A 23 3.520 -12.248 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.140 -11.516 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.451 -12.474 -2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.661 -12.061 -1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.945 -11.128 -2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.526 -10.292 -1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.030 -10.594 -2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.516 -10.423 -1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.200 -9.450 -2.971 1.00 0.00 H new ATOM 306 N GLN A 24 1.418 -9.484 -5.665 1.00 0.00 N ATOM 307 CA GLN A 24 0.472 -9.467 -6.775 1.00 0.00 C ATOM 308 C GLN A 24 0.337 -8.063 -7.354 1.00 0.00 C ATOM 309 O GLN A 24 0.549 -7.070 -6.658 1.00 0.00 O ATOM 310 CB GLN A 24 -0.895 -9.975 -6.314 1.00 0.00 C ATOM 311 CG GLN A 24 -1.053 -11.483 -6.425 1.00 0.00 C ATOM 312 CD GLN A 24 -1.165 -11.954 -7.862 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.178 -11.973 -8.599 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.370 -12.336 -8.269 1.00 0.00 N ATOM 0 H GLN A 24 1.151 -8.899 -4.874 1.00 0.00 H new ATOM 0 HA GLN A 24 0.853 -10.126 -7.555 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.054 -9.677 -5.278 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.672 -9.492 -6.907 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.200 -11.970 -5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.941 -11.793 -5.875 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.160 -12.304 -7.624 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.506 -12.662 -9.226 1.00 0.00 H new ATOM 323 N LYS A 25 -0.017 -7.987 -8.632 1.00 0.00 N ATOM 324 CA LYS A 25 -0.181 -6.705 -9.307 1.00 0.00 C ATOM 325 C LYS A 25 -1.381 -5.947 -8.749 1.00 0.00 C ATOM 326 O LYS A 25 -1.276 -4.773 -8.393 1.00 0.00 O ATOM 327 CB LYS A 25 -0.353 -6.916 -10.813 1.00 0.00 C ATOM 328 CG LYS A 25 -0.486 -5.622 -11.597 1.00 0.00 C ATOM 329 CD LYS A 25 0.872 -5.016 -11.909 1.00 0.00 C ATOM 330 CE LYS A 25 0.750 -3.558 -12.324 1.00 0.00 C ATOM 331 NZ LYS A 25 0.593 -2.658 -11.149 1.00 0.00 N ATOM 0 H LYS A 25 -0.196 -8.799 -9.222 1.00 0.00 H new ATOM 0 HA LYS A 25 0.716 -6.112 -9.130 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.502 -7.475 -11.193 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.237 -7.529 -10.987 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.023 -5.812 -12.527 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.081 -4.909 -11.026 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.516 -5.093 -11.033 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.350 -5.584 -12.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.635 -3.266 -12.889 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.106 -3.440 -12.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.331 -2.183 -11.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.651 -3.217 -10.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.350 -1.944 -11.155 1.00 0.00 H new ATOM 345 N SER A 26 -2.522 -6.626 -8.673 1.00 0.00 N ATOM 346 CA SER A 26 -3.743 -6.015 -8.160 1.00 0.00 C ATOM 347 C SER A 26 -3.485 -5.324 -6.825 1.00 0.00 C ATOM 348 O SER A 26 -3.948 -4.207 -6.591 1.00 0.00 O ATOM 349 CB SER A 26 -4.837 -7.072 -7.998 1.00 0.00 C ATOM 350 OG SER A 26 -5.069 -7.758 -9.216 1.00 0.00 O ATOM 0 H SER A 26 -2.626 -7.599 -8.960 1.00 0.00 H new ATOM 0 HA SER A 26 -4.075 -5.266 -8.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.547 -7.784 -7.226 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.759 -6.597 -7.663 1.00 0.00 H new ATOM 0 HG SER A 26 -5.771 -8.429 -9.085 1.00 0.00 H new ATOM 356 N HIS A 27 -2.741 -5.996 -5.952 1.00 0.00 N ATOM 357 CA HIS A 27 -2.420 -5.448 -4.639 1.00 0.00 C ATOM 358 C HIS A 27 -1.871 -4.029 -4.762 1.00 0.00 C ATOM 359 O HIS A 27 -2.380 -3.099 -4.136 1.00 0.00 O ATOM 360 CB HIS A 27 -1.405 -6.340 -3.924 1.00 0.00 C ATOM 361 CG HIS A 27 -2.030 -7.466 -3.160 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.393 -8.668 -2.936 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.242 -7.567 -2.565 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.187 -9.460 -2.237 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.315 -8.816 -1.999 1.00 0.00 N ATOM 0 H HIS A 27 -2.349 -6.921 -6.130 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.338 -5.414 -4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.713 -6.751 -4.659 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.816 -5.730 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.009 -6.807 -2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.953 -10.464 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.111 -9.186 -1.479 1.00 0.00 H new ATOM 373 N LEU A 28 -0.830 -3.872 -5.572 1.00 0.00 N ATOM 374 CA LEU A 28 -0.210 -2.567 -5.777 1.00 0.00 C ATOM 375 C LEU A 28 -1.162 -1.621 -6.503 1.00 0.00 C ATOM 376 O LEU A 28 -1.466 -0.535 -6.012 1.00 0.00 O ATOM 377 CB LEU A 28 1.086 -2.716 -6.575 1.00 0.00 C ATOM 378 CG LEU A 28 1.716 -1.417 -7.081 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.610 -0.806 -6.013 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.503 -1.668 -8.358 1.00 0.00 C ATOM 0 H LEU A 28 -0.397 -4.632 -6.098 1.00 0.00 H new ATOM 0 HA LEU A 28 0.020 -2.143 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.816 -3.231 -5.951 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.889 -3.359 -7.433 1.00 0.00 H new ATOM 0 HG LEU A 28 0.916 -0.711 -7.304 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.049 0.117 -6.391 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.018 -0.589 -5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.404 -1.508 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.944 -0.733 -8.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.294 -2.392 -8.162 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.836 -2.060 -9.126 1.00 0.00 H new ATOM 392 N ASN A 29 -1.629 -2.043 -7.673 1.00 0.00 N ATOM 393 CA ASN A 29 -2.548 -1.233 -8.466 1.00 0.00 C ATOM 394 C ASN A 29 -3.627 -0.613 -7.583 1.00 0.00 C ATOM 395 O ASN A 29 -4.097 0.494 -7.846 1.00 0.00 O ATOM 396 CB ASN A 29 -3.195 -2.084 -9.561 1.00 0.00 C ATOM 397 CG ASN A 29 -4.109 -1.273 -10.458 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.130 -0.749 -10.012 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.746 -1.167 -11.731 1.00 0.00 N ATOM 0 H ASN A 29 -1.387 -2.940 -8.093 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.977 -0.429 -8.930 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.415 -2.548 -10.165 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.765 -2.891 -9.101 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.322 -0.634 -12.383 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.891 -1.618 -12.057 1.00 0.00 H new ATOM 406 N ARG A 30 -4.014 -1.335 -6.537 1.00 0.00 N ATOM 407 CA ARG A 30 -5.038 -0.856 -5.616 1.00 0.00 C ATOM 408 C ARG A 30 -4.433 0.067 -4.562 1.00 0.00 C ATOM 409 O ARG A 30 -4.928 1.170 -4.330 1.00 0.00 O ATOM 410 CB ARG A 30 -5.734 -2.036 -4.935 1.00 0.00 C ATOM 411 CG ARG A 30 -6.531 -1.644 -3.702 1.00 0.00 C ATOM 412 CD ARG A 30 -7.651 -2.635 -3.424 1.00 0.00 C ATOM 413 NE ARG A 30 -8.629 -2.672 -4.508 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.481 -3.674 -4.695 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.475 -4.715 -3.874 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.341 -3.636 -5.704 1.00 0.00 N ATOM 0 H ARG A 30 -3.634 -2.253 -6.306 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.772 -0.292 -6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.401 -2.516 -5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.984 -2.775 -4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.867 -1.593 -2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.951 -0.648 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.228 -3.630 -3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.151 -2.366 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.660 -1.886 -5.157 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.815 -4.748 -3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.130 -5.483 -4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.349 -2.837 -6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.995 -4.406 -5.846 1.00 0.00 H new ATOM 430 N HIS A 31 -3.358 -0.391 -3.928 1.00 0.00 N ATOM 431 CA HIS A 31 -2.685 0.394 -2.899 1.00 0.00 C ATOM 432 C HIS A 31 -2.411 1.812 -3.390 1.00 0.00 C ATOM 433 O HIS A 31 -2.615 2.782 -2.660 1.00 0.00 O ATOM 434 CB HIS A 31 -1.375 -0.280 -2.490 1.00 0.00 C ATOM 435 CG HIS A 31 -0.360 0.672 -1.935 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.241 0.944 -0.588 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.587 1.417 -2.553 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.735 1.816 -0.402 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.253 2.118 -1.579 1.00 0.00 N ATOM 0 H HIS A 31 -2.934 -1.301 -4.109 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.342 0.450 -2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.587 -1.047 -1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.950 -0.787 -3.357 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.782 1.453 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.054 2.214 0.550 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.023 2.767 -1.738 1.00 0.00 H new ATOM 447 N ARG A 32 -1.946 1.924 -4.630 1.00 0.00 N ATOM 448 CA ARG A 32 -1.642 3.223 -5.217 1.00 0.00 C ATOM 449 C ARG A 32 -2.777 4.212 -4.966 1.00 0.00 C ATOM 450 O ARG A 32 -2.582 5.426 -5.036 1.00 0.00 O ATOM 451 CB ARG A 32 -1.397 3.083 -6.721 1.00 0.00 C ATOM 452 CG ARG A 32 0.013 2.634 -7.068 1.00 0.00 C ATOM 453 CD ARG A 32 0.083 2.056 -8.473 1.00 0.00 C ATOM 454 NE ARG A 32 0.270 3.094 -9.483 1.00 0.00 N ATOM 455 CZ ARG A 32 -0.728 3.788 -10.018 1.00 0.00 C ATOM 456 NH1 ARG A 32 -1.978 3.555 -9.641 1.00 0.00 N ATOM 457 NH2 ARG A 32 -0.478 4.717 -10.932 1.00 0.00 N ATOM 0 H ARG A 32 -1.772 1.131 -5.247 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.738 3.605 -4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.109 2.367 -7.132 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.594 4.040 -7.203 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.696 3.480 -6.987 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.345 1.886 -6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.904 1.342 -8.531 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.834 1.505 -8.685 1.00 0.00 H new ATOM 0 HE ARG A 32 1.220 3.297 -9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.174 2.842 -8.939 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.743 4.089 -10.053 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.482 4.899 -11.225 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.246 5.249 -11.342 1.00 0.00 H new ATOM 471 N ARG A 33 -3.961 3.685 -4.675 1.00 0.00 N ATOM 472 CA ARG A 33 -5.127 4.521 -4.416 1.00 0.00 C ATOM 473 C ARG A 33 -4.820 5.567 -3.349 1.00 0.00 C ATOM 474 O ARG A 33 -5.392 6.657 -3.352 1.00 0.00 O ATOM 475 CB ARG A 33 -6.311 3.659 -3.974 1.00 0.00 C ATOM 476 CG ARG A 33 -6.195 3.151 -2.546 1.00 0.00 C ATOM 477 CD ARG A 33 -7.563 2.940 -1.916 1.00 0.00 C ATOM 478 NE ARG A 33 -8.040 4.138 -1.231 1.00 0.00 N ATOM 479 CZ ARG A 33 -7.700 4.458 0.013 1.00 0.00 C ATOM 480 NH1 ARG A 33 -6.885 3.673 0.703 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.175 5.566 0.568 1.00 0.00 N ATOM 0 H ARG A 33 -4.139 2.683 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.386 5.036 -5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.228 4.240 -4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.401 2.807 -4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.640 2.213 -2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.625 3.864 -1.950 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.278 2.655 -2.688 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.512 2.113 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.669 4.763 -1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.517 2.821 0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.625 3.921 1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.802 6.173 0.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.913 5.811 1.523 1.00 0.00 H new ATOM 495 N ILE A 34 -3.913 5.228 -2.439 1.00 0.00 N ATOM 496 CA ILE A 34 -3.529 6.138 -1.368 1.00 0.00 C ATOM 497 C ILE A 34 -2.844 7.383 -1.922 1.00 0.00 C ATOM 498 O ILE A 34 -2.932 8.464 -1.340 1.00 0.00 O ATOM 499 CB ILE A 34 -2.588 5.455 -0.358 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.206 5.241 -0.980 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.178 4.130 0.103 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.156 4.802 0.017 1.00 0.00 C ATOM 0 H ILE A 34 -3.431 4.329 -2.422 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.447 6.428 -0.858 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.478 6.104 0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.283 4.492 -1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.882 6.168 -1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.502 3.659 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.142 4.307 0.580 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.313 3.473 -0.756 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.798 4.670 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.050 5.561 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.458 3.859 0.472 1.00 0.00 H new ATOM 514 N HIS A 35 -2.163 7.223 -3.053 1.00 0.00 N ATOM 515 CA HIS A 35 -1.465 8.334 -3.688 1.00 0.00 C ATOM 516 C HIS A 35 -2.367 9.036 -4.699 1.00 0.00 C ATOM 517 O HIS A 35 -2.673 10.220 -4.558 1.00 0.00 O ATOM 518 CB HIS A 35 -0.195 7.838 -4.379 1.00 0.00 C ATOM 519 CG HIS A 35 0.643 6.941 -3.520 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.024 7.270 -2.237 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.172 5.720 -3.767 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.753 6.290 -1.732 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.857 5.337 -2.640 1.00 0.00 N ATOM 0 H HIS A 35 -2.080 6.335 -3.548 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.192 9.050 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.471 7.303 -5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.402 8.697 -4.684 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.074 5.152 -4.681 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.190 6.272 -0.744 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.364 4.459 -2.523 1.00 0.00 H new