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 13 TYR OH : rot 180:sc= -1.27 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -117:sc= -2.51 (180deg=-3.32!) USER MOD Set 2.1: A 15 CYS SG : rot 110:sc= 0.868 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= 0.458 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.99 K(o=-6.3,f=-8.1) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.63! C(o=-6.3!,f=-8.7!) USER MOD Single : A 16 ASN : amide:sc= -0.119 K(o=-0.12,f=-5.9!) 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= -2.86! K(o=-2.9!,f=-0.39) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.488 K(o=-0.49,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0.374 K(o=0.37,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.639 -8.219 -7.864 1.00 0.00 N ATOM 125 CA PRO A 12 8.374 -7.508 -9.118 1.00 0.00 C ATOM 126 C PRO A 12 7.523 -6.260 -8.909 1.00 0.00 C ATOM 127 O PRO A 12 7.737 -5.236 -9.557 1.00 0.00 O ATOM 128 CB PRO A 12 7.613 -8.539 -9.956 1.00 0.00 C ATOM 129 CG PRO A 12 6.979 -9.445 -8.958 1.00 0.00 C ATOM 130 CD PRO A 12 7.928 -9.507 -7.793 1.00 0.00 C ATOM 0 HA PRO A 12 9.292 -7.151 -9.585 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.865 -8.061 -10.588 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.285 -9.086 -10.617 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.006 -9.064 -8.649 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.814 -10.436 -9.380 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.397 -9.622 -6.848 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.614 -10.350 -7.878 1.00 0.00 H new ATOM 138 N TYR A 13 6.559 -6.353 -8.000 1.00 0.00 N ATOM 139 CA TYR A 13 5.675 -5.232 -7.706 1.00 0.00 C ATOM 140 C TYR A 13 6.232 -4.382 -6.567 1.00 0.00 C ATOM 141 O TYR A 13 6.192 -4.782 -5.403 1.00 0.00 O ATOM 142 CB TYR A 13 4.278 -5.738 -7.343 1.00 0.00 C ATOM 143 CG TYR A 13 3.738 -6.768 -8.309 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.230 -6.391 -9.546 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.736 -8.119 -7.985 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.735 -7.329 -10.431 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.244 -9.064 -8.864 1.00 0.00 C ATOM 148 CZ TYR A 13 2.744 -8.664 -10.086 1.00 0.00 C ATOM 149 OH TYR A 13 2.253 -9.602 -10.965 1.00 0.00 O ATOM 0 H TYR A 13 6.370 -7.194 -7.454 1.00 0.00 H new ATOM 0 HA TYR A 13 5.609 -4.611 -8.600 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.306 -6.170 -6.342 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.592 -4.892 -7.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.222 -5.346 -9.820 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.126 -8.436 -7.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.343 -7.018 -11.388 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.251 -10.110 -8.596 1.00 0.00 H new ATOM 0 HH TYR A 13 2.333 -10.495 -10.569 1.00 0.00 H new ATOM 159 N ILE A 14 6.750 -3.209 -6.912 1.00 0.00 N ATOM 160 CA ILE A 14 7.314 -2.302 -5.920 1.00 0.00 C ATOM 161 C ILE A 14 6.841 -0.871 -6.152 1.00 0.00 C ATOM 162 O ILE A 14 7.138 -0.266 -7.183 1.00 0.00 O ATOM 163 CB ILE A 14 8.853 -2.331 -5.940 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.365 -3.705 -5.501 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.416 -1.239 -5.043 1.00 0.00 C ATOM 166 CD1 ILE A 14 9.001 -4.058 -4.076 1.00 0.00 C ATOM 0 H ILE A 14 6.791 -2.864 -7.871 1.00 0.00 H new ATOM 0 HA ILE A 14 6.965 -2.645 -4.946 1.00 0.00 H new ATOM 0 HB ILE A 14 9.191 -2.146 -6.960 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.961 -4.465 -6.170 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.449 -3.731 -5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.505 -1.273 -5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.075 -0.266 -5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.072 -1.395 -4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.396 -5.045 -3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.428 -3.319 -3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.916 -4.065 -3.969 1.00 0.00 H new ATOM 178 N CYS A 15 6.104 -0.333 -5.186 1.00 0.00 N ATOM 179 CA CYS A 15 5.590 1.028 -5.282 1.00 0.00 C ATOM 180 C CYS A 15 6.717 2.046 -5.138 1.00 0.00 C ATOM 181 O CYS A 15 7.170 2.334 -4.031 1.00 0.00 O ATOM 182 CB CYS A 15 4.527 1.272 -4.209 1.00 0.00 C ATOM 183 SG CYS A 15 3.406 2.660 -4.575 1.00 0.00 S ATOM 0 H CYS A 15 5.849 -0.820 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 15 5.137 1.150 -6.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.936 0.365 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.024 1.461 -3.257 1.00 0.00 H new ATOM 0 HG CYS A 15 2.221 2.200 -4.848 1.00 0.00 H new ATOM 188 N ASN A 16 7.165 2.588 -6.266 1.00 0.00 N ATOM 189 CA ASN A 16 8.240 3.575 -6.266 1.00 0.00 C ATOM 190 C ASN A 16 7.791 4.867 -5.591 1.00 0.00 C ATOM 191 O ASN A 16 8.605 5.598 -5.027 1.00 0.00 O ATOM 192 CB ASN A 16 8.694 3.865 -7.698 1.00 0.00 C ATOM 193 CG ASN A 16 8.863 2.600 -8.518 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.938 1.797 -8.639 1.00 0.00 O ATOM 195 ND2 ASN A 16 10.049 2.418 -9.086 1.00 0.00 N ATOM 0 H ASN A 16 6.801 2.361 -7.191 1.00 0.00 H new ATOM 0 HA ASN A 16 9.078 3.164 -5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.965 4.514 -8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.639 4.408 -7.674 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.222 1.586 -9.650 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.787 3.110 -8.959 1.00 0.00 H new ATOM 202 N GLU A 17 6.492 5.141 -5.653 1.00 0.00 N ATOM 203 CA GLU A 17 5.936 6.346 -5.048 1.00 0.00 C ATOM 204 C GLU A 17 6.303 6.431 -3.570 1.00 0.00 C ATOM 205 O GLU A 17 6.887 7.417 -3.118 1.00 0.00 O ATOM 206 CB GLU A 17 4.415 6.369 -5.210 1.00 0.00 C ATOM 207 CG GLU A 17 3.958 6.655 -6.630 1.00 0.00 C ATOM 208 CD GLU A 17 2.606 7.341 -6.681 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.533 8.534 -6.317 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.623 6.686 -7.085 1.00 0.00 O ATOM 0 H GLU A 17 5.805 4.546 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 17 6.361 7.209 -5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.010 5.408 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.999 7.125 -4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.698 7.282 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.908 5.719 -7.187 1.00 0.00 H new ATOM 217 N CYS A 18 5.956 5.390 -2.819 1.00 0.00 N ATOM 218 CA CYS A 18 6.247 5.346 -1.391 1.00 0.00 C ATOM 219 C CYS A 18 7.435 4.432 -1.107 1.00 0.00 C ATOM 220 O CYS A 18 8.326 4.777 -0.331 1.00 0.00 O ATOM 221 CB CYS A 18 5.021 4.863 -0.615 1.00 0.00 C ATOM 222 SG CYS A 18 4.359 3.265 -1.188 1.00 0.00 S ATOM 0 H CYS A 18 5.473 4.566 -3.176 1.00 0.00 H new ATOM 0 HA CYS A 18 6.501 6.355 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.282 4.778 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.237 5.617 -0.690 1.00 0.00 H new ATOM 0 HG CYS A 18 4.099 3.334 -2.460 1.00 0.00 H new ATOM 227 N GLY A 19 7.442 3.263 -1.741 1.00 0.00 N ATOM 228 CA GLY A 19 8.525 2.318 -1.543 1.00 0.00 C ATOM 229 C GLY A 19 8.057 1.025 -0.905 1.00 0.00 C ATOM 230 O GLY A 19 8.758 0.443 -0.077 1.00 0.00 O ATOM 0 H GLY A 19 6.717 2.954 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.991 2.098 -2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.290 2.774 -0.914 1.00 0.00 H new ATOM 234 N LYS A 20 6.867 0.575 -1.287 1.00 0.00 N ATOM 235 CA LYS A 20 6.304 -0.657 -0.747 1.00 0.00 C ATOM 236 C LYS A 20 6.499 -1.816 -1.719 1.00 0.00 C ATOM 237 O LYS A 20 7.074 -1.647 -2.794 1.00 0.00 O ATOM 238 CB LYS A 20 4.814 -0.473 -0.448 1.00 0.00 C ATOM 239 CG LYS A 20 4.539 0.161 0.904 1.00 0.00 C ATOM 240 CD LYS A 20 3.169 -0.228 1.434 1.00 0.00 C ATOM 241 CE LYS A 20 3.224 -1.527 2.223 1.00 0.00 C ATOM 242 NZ LYS A 20 1.878 -2.148 2.364 1.00 0.00 N ATOM 0 H LYS A 20 6.273 1.046 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 20 6.828 -0.891 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.369 0.146 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.321 -1.444 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.306 -0.148 1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.602 1.246 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.784 0.569 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.473 -0.336 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.896 -2.226 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.640 -1.334 3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.958 -3.031 2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.243 -1.491 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.491 -2.356 1.421 1.00 0.00 H new ATOM 256 N SER A 21 6.016 -2.993 -1.334 1.00 0.00 N ATOM 257 CA SER A 21 6.139 -4.181 -2.170 1.00 0.00 C ATOM 258 C SER A 21 4.840 -4.980 -2.174 1.00 0.00 C ATOM 259 O SER A 21 3.990 -4.810 -1.300 1.00 0.00 O ATOM 260 CB SER A 21 7.290 -5.060 -1.677 1.00 0.00 C ATOM 261 OG SER A 21 7.113 -5.416 -0.317 1.00 0.00 O ATOM 0 H SER A 21 5.536 -3.149 -0.448 1.00 0.00 H new ATOM 0 HA SER A 21 6.349 -3.857 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.351 -5.961 -2.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.234 -4.529 -1.797 1.00 0.00 H new ATOM 0 HG SER A 21 7.861 -5.979 -0.026 1.00 0.00 H new ATOM 267 N PHE A 22 4.692 -5.853 -3.165 1.00 0.00 N ATOM 268 CA PHE A 22 3.496 -6.679 -3.285 1.00 0.00 C ATOM 269 C PHE A 22 3.773 -7.916 -4.135 1.00 0.00 C ATOM 270 O PHE A 22 4.853 -8.059 -4.708 1.00 0.00 O ATOM 271 CB PHE A 22 2.352 -5.870 -3.900 1.00 0.00 C ATOM 272 CG PHE A 22 2.134 -4.540 -3.236 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.877 -3.433 -3.613 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.186 -4.397 -2.235 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.679 -2.208 -3.004 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.983 -3.175 -1.624 1.00 0.00 C ATOM 277 CZ PHE A 22 1.731 -2.079 -2.008 1.00 0.00 C ATOM 0 H PHE A 22 5.386 -6.007 -3.897 1.00 0.00 H new ATOM 0 HA PHE A 22 3.206 -7.003 -2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.559 -5.709 -4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.433 -6.452 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.619 -3.528 -4.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.599 -5.251 -1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.265 -1.353 -3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.240 -3.076 -0.846 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.575 -1.123 -1.530 1.00 0.00 H new ATOM 287 N ILE A 23 2.789 -8.806 -4.210 1.00 0.00 N ATOM 288 CA ILE A 23 2.926 -10.031 -4.989 1.00 0.00 C ATOM 289 C ILE A 23 1.820 -10.145 -6.032 1.00 0.00 C ATOM 290 O ILE A 23 1.943 -10.894 -7.001 1.00 0.00 O ATOM 291 CB ILE A 23 2.895 -11.278 -4.086 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.613 -11.300 -3.252 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.120 -11.310 -3.185 1.00 0.00 C ATOM 294 CD1 ILE A 23 0.462 -12.007 -3.932 1.00 0.00 C ATOM 0 H ILE A 23 1.889 -8.702 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 23 3.892 -9.980 -5.491 1.00 0.00 H new ATOM 0 HB ILE A 23 2.909 -12.166 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.817 -11.789 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.318 -10.275 -3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.084 -12.197 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.021 -11.337 -3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.134 -10.418 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.414 -11.984 -3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.231 -11.505 -4.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.738 -13.042 -4.132 1.00 0.00 H new ATOM 306 N GLN A 24 0.742 -9.395 -5.828 1.00 0.00 N ATOM 307 CA GLN A 24 -0.386 -9.411 -6.752 1.00 0.00 C ATOM 308 C GLN A 24 -0.532 -8.066 -7.457 1.00 0.00 C ATOM 309 O GLN A 24 -0.692 -7.030 -6.812 1.00 0.00 O ATOM 310 CB GLN A 24 -1.678 -9.753 -6.008 1.00 0.00 C ATOM 311 CG GLN A 24 -1.983 -11.242 -5.974 1.00 0.00 C ATOM 312 CD GLN A 24 -3.012 -11.602 -4.920 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.147 -11.125 -4.955 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.621 -12.449 -3.975 1.00 0.00 N ATOM 0 H GLN A 24 0.626 -8.769 -5.031 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.195 -10.176 -7.504 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.608 -9.381 -4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.509 -9.231 -6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.345 -11.558 -6.953 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.063 -11.793 -5.781 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.671 -12.820 -3.984 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.271 -12.728 -3.240 1.00 0.00 H new ATOM 323 N LYS A 25 -0.475 -8.090 -8.784 1.00 0.00 N ATOM 324 CA LYS A 25 -0.601 -6.873 -9.577 1.00 0.00 C ATOM 325 C LYS A 25 -1.790 -6.039 -9.109 1.00 0.00 C ATOM 326 O LYS A 25 -1.852 -4.835 -9.357 1.00 0.00 O ATOM 327 CB LYS A 25 -0.760 -7.220 -11.059 1.00 0.00 C ATOM 328 CG LYS A 25 -2.136 -7.758 -11.414 1.00 0.00 C ATOM 329 CD LYS A 25 -2.191 -9.272 -11.289 1.00 0.00 C ATOM 330 CE LYS A 25 -1.417 -9.952 -12.408 1.00 0.00 C ATOM 331 NZ LYS A 25 0.008 -10.179 -12.038 1.00 0.00 N ATOM 0 H LYS A 25 -0.342 -8.939 -9.333 1.00 0.00 H new ATOM 0 HA LYS A 25 0.307 -6.286 -9.443 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.563 -6.329 -11.655 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.008 -7.960 -11.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.883 -7.310 -10.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.390 -7.466 -12.433 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.780 -9.574 -10.325 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.229 -9.602 -11.310 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.887 -10.906 -12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.465 -9.339 -13.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.623 -9.638 -12.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.167 -9.866 -11.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.230 -11.192 -12.118 1.00 0.00 H new ATOM 345 N SER A 26 -2.731 -6.688 -8.430 1.00 0.00 N ATOM 346 CA SER A 26 -3.919 -6.007 -7.929 1.00 0.00 C ATOM 347 C SER A 26 -3.616 -5.272 -6.627 1.00 0.00 C ATOM 348 O SER A 26 -3.991 -4.113 -6.452 1.00 0.00 O ATOM 349 CB SER A 26 -5.054 -7.009 -7.711 1.00 0.00 C ATOM 350 OG SER A 26 -6.166 -6.393 -7.085 1.00 0.00 O ATOM 0 H SER A 26 -2.693 -7.684 -8.214 1.00 0.00 H new ATOM 0 HA SER A 26 -4.229 -5.275 -8.675 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.360 -7.431 -8.668 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.699 -7.837 -7.097 1.00 0.00 H new ATOM 0 HG SER A 26 -6.878 -7.054 -6.958 1.00 0.00 H new ATOM 356 N HIS A 27 -2.934 -5.957 -5.714 1.00 0.00 N ATOM 357 CA HIS A 27 -2.579 -5.371 -4.426 1.00 0.00 C ATOM 358 C HIS A 27 -1.864 -4.036 -4.615 1.00 0.00 C ATOM 359 O HIS A 27 -2.117 -3.076 -3.886 1.00 0.00 O ATOM 360 CB HIS A 27 -1.691 -6.330 -3.633 1.00 0.00 C ATOM 361 CG HIS A 27 -2.455 -7.398 -2.914 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.911 -8.622 -2.585 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.730 -7.421 -2.460 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.818 -9.351 -1.960 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.931 -8.645 -1.871 1.00 0.00 N ATOM 0 H HIS A 27 -2.616 -6.918 -5.842 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.499 -5.195 -3.869 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.979 -6.799 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.111 -5.759 -2.908 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.455 -6.625 -2.545 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.674 -10.354 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.799 -8.958 -1.436 1.00 0.00 H new ATOM 373 N LEU A 28 -0.972 -3.983 -5.598 1.00 0.00 N ATOM 374 CA LEU A 28 -0.219 -2.765 -5.883 1.00 0.00 C ATOM 375 C LEU A 28 -1.100 -1.732 -6.578 1.00 0.00 C ATOM 376 O LEU A 28 -1.328 -0.643 -6.052 1.00 0.00 O ATOM 377 CB LEU A 28 0.996 -3.086 -6.754 1.00 0.00 C ATOM 378 CG LEU A 28 1.715 -1.885 -7.371 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.647 -1.242 -6.356 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.485 -2.306 -8.614 1.00 0.00 C ATOM 0 H LEU A 28 -0.752 -4.768 -6.211 1.00 0.00 H new ATOM 0 HA LEU A 28 0.122 -2.346 -4.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.713 -3.643 -6.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.676 -3.746 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 28 0.967 -1.148 -7.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.150 -0.389 -6.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.070 -0.904 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.390 -1.971 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.990 -1.439 -9.040 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.224 -3.061 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.793 -2.720 -9.348 1.00 0.00 H new ATOM 392 N ASN A 29 -1.593 -2.082 -7.761 1.00 0.00 N ATOM 393 CA ASN A 29 -2.450 -1.184 -8.528 1.00 0.00 C ATOM 394 C ASN A 29 -3.527 -0.570 -7.639 1.00 0.00 C ATOM 395 O ASN A 29 -3.943 0.570 -7.848 1.00 0.00 O ATOM 396 CB ASN A 29 -3.101 -1.936 -9.690 1.00 0.00 C ATOM 397 CG ASN A 29 -2.261 -1.887 -10.953 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.866 -0.813 -11.407 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.986 -3.053 -11.525 1.00 0.00 N ATOM 0 H ASN A 29 -1.414 -2.980 -8.210 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.830 -0.381 -8.926 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.260 -2.975 -9.403 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.082 -1.507 -9.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.426 -3.084 -12.377 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.335 -3.918 -11.113 1.00 0.00 H new ATOM 406 N ARG A 30 -3.974 -1.332 -6.647 1.00 0.00 N ATOM 407 CA ARG A 30 -5.003 -0.863 -5.726 1.00 0.00 C ATOM 408 C ARG A 30 -4.400 0.032 -4.648 1.00 0.00 C ATOM 409 O ARG A 30 -4.901 1.126 -4.383 1.00 0.00 O ATOM 410 CB ARG A 30 -5.717 -2.051 -5.078 1.00 0.00 C ATOM 411 CG ARG A 30 -6.487 -1.685 -3.819 1.00 0.00 C ATOM 412 CD ARG A 30 -7.452 -2.789 -3.417 1.00 0.00 C ATOM 413 NE ARG A 30 -8.609 -2.855 -4.305 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.636 -2.014 -4.239 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.649 -1.049 -3.330 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.653 -2.139 -5.083 1.00 0.00 N ATOM 0 H ARG A 30 -3.640 -2.277 -6.460 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.727 -0.280 -6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.406 -2.489 -5.801 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.981 -2.817 -4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.787 -1.497 -3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.039 -0.760 -3.985 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.932 -3.747 -3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.789 -2.621 -2.394 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.630 -3.587 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.870 -0.951 -2.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.438 -0.405 -3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.647 -2.881 -5.783 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.441 -1.493 -5.032 1.00 0.00 H new ATOM 430 N HIS A 31 -3.323 -0.440 -4.028 1.00 0.00 N ATOM 431 CA HIS A 31 -2.652 0.318 -2.978 1.00 0.00 C ATOM 432 C HIS A 31 -2.382 1.750 -3.430 1.00 0.00 C ATOM 433 O HIS A 31 -2.585 2.699 -2.672 1.00 0.00 O ATOM 434 CB HIS A 31 -1.339 -0.362 -2.588 1.00 0.00 C ATOM 435 CG HIS A 31 -0.325 0.578 -2.012 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.137 0.744 -0.657 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.560 1.404 -2.617 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.819 1.632 -0.452 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.259 2.048 -1.626 1.00 0.00 N ATOM 0 H HIS A 31 -2.897 -1.343 -4.234 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.309 0.347 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.548 -1.147 -1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.915 -0.846 -3.468 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.692 1.533 -3.681 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.179 1.962 0.511 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.998 2.736 -1.773 1.00 0.00 H new ATOM 447 N ARG A 32 -1.922 1.898 -4.668 1.00 0.00 N ATOM 448 CA ARG A 32 -1.622 3.214 -5.219 1.00 0.00 C ATOM 449 C ARG A 32 -2.764 4.190 -4.948 1.00 0.00 C ATOM 450 O ARG A 32 -2.577 5.406 -4.992 1.00 0.00 O ATOM 451 CB ARG A 32 -1.369 3.114 -6.724 1.00 0.00 C ATOM 452 CG ARG A 32 0.042 2.672 -7.077 1.00 0.00 C ATOM 453 CD ARG A 32 0.160 2.305 -8.548 1.00 0.00 C ATOM 454 NE ARG A 32 0.136 3.483 -9.410 1.00 0.00 N ATOM 455 CZ ARG A 32 0.134 3.423 -10.737 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.154 2.248 -11.350 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.112 4.540 -11.453 1.00 0.00 N ATOM 0 H ARG A 32 -1.749 1.123 -5.308 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.723 3.589 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.080 2.411 -7.157 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.562 4.084 -7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.744 3.472 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.320 1.815 -6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.087 1.755 -8.711 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.658 1.639 -8.822 1.00 0.00 H new ATOM 0 HE ARG A 32 0.120 4.403 -8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.171 1.387 -10.803 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.152 2.204 -12.369 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.097 5.446 -10.984 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.111 4.493 -12.472 1.00 0.00 H new ATOM 471 N ARG A 33 -3.945 3.649 -4.669 1.00 0.00 N ATOM 472 CA ARG A 33 -5.116 4.471 -4.393 1.00 0.00 C ATOM 473 C ARG A 33 -4.818 5.493 -3.300 1.00 0.00 C ATOM 474 O ARG A 33 -5.433 6.558 -3.248 1.00 0.00 O ATOM 475 CB ARG A 33 -6.296 3.592 -3.976 1.00 0.00 C ATOM 476 CG ARG A 33 -6.185 3.054 -2.559 1.00 0.00 C ATOM 477 CD ARG A 33 -7.555 2.823 -1.941 1.00 0.00 C ATOM 478 NE ARG A 33 -8.042 4.004 -1.234 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.292 4.141 -0.806 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.176 3.174 -1.012 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.661 5.246 -0.170 1.00 0.00 N ATOM 0 H ARG A 33 -4.116 2.644 -4.628 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.376 5.007 -5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.217 4.168 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.376 2.754 -4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.626 2.118 -2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.622 3.757 -1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.264 2.550 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.504 1.982 -1.250 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.386 4.766 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.897 2.323 -1.500 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.135 3.281 -0.682 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.984 5.992 -0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.621 5.349 0.158 1.00 0.00 H new ATOM 495 N ILE A 34 -3.872 5.159 -2.428 1.00 0.00 N ATOM 496 CA ILE A 34 -3.493 6.048 -1.337 1.00 0.00 C ATOM 497 C ILE A 34 -2.833 7.317 -1.865 1.00 0.00 C ATOM 498 O ILE A 34 -2.945 8.385 -1.262 1.00 0.00 O ATOM 499 CB ILE A 34 -2.530 5.354 -0.355 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.162 5.147 -1.007 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.110 4.024 0.104 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.108 4.633 -0.052 1.00 0.00 C ATOM 0 H ILE A 34 -3.355 4.280 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.411 6.310 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.402 5.994 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.265 4.444 -1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.825 6.092 -1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.418 3.545 0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.064 4.196 0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.264 3.377 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.836 4.510 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.024 5.346 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.423 3.672 0.355 1.00 0.00 H new ATOM 514 N HIS A 35 -2.147 7.194 -2.997 1.00 0.00 N ATOM 515 CA HIS A 35 -1.471 8.333 -3.609 1.00 0.00 C ATOM 516 C HIS A 35 -2.424 9.108 -4.514 1.00 0.00 C ATOM 517 O HIS A 35 -2.598 10.317 -4.361 1.00 0.00 O ATOM 518 CB HIS A 35 -0.258 7.862 -4.411 1.00 0.00 C ATOM 519 CG HIS A 35 0.572 6.840 -3.697 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.048 7.019 -2.415 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.010 5.621 -4.092 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.743 5.956 -2.053 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.735 5.093 -3.053 1.00 0.00 N ATOM 0 H HIS A 35 -2.044 6.318 -3.509 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.135 8.996 -2.812 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.599 7.444 -5.358 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.366 8.723 -4.649 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.824 5.152 -5.047 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.234 5.816 -1.101 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.193 4.182 -3.053 1.00 0.00 H new