USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 -20:sc= -1.79 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.488 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 134:sc= -0.257 (180deg=-1.55!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.31 K(o=-10,f=-14!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -6.59! C(o=-10!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -51:sc= 1.06 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0306 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0148 USER MOD Single : A 27 ASN : amide:sc= -0.0921 X(o=-0.092,f=-0.0014) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -0.0316 (180deg=-0.236) USER MOD Single : A 32 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.89) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.300 -1.246 0.148 1.00 0.00 N ATOM 141 CA TYR A 13 -6.172 -0.423 -0.273 1.00 0.00 C ATOM 142 C TYR A 13 -4.847 -1.101 0.061 1.00 0.00 C ATOM 143 O TYR A 13 -4.631 -1.543 1.190 1.00 0.00 O ATOM 144 CB TYR A 13 -6.239 0.951 0.397 1.00 0.00 C ATOM 145 CG TYR A 13 -7.628 1.547 0.419 1.00 0.00 C ATOM 146 CD1 TYR A 13 -8.145 2.193 -0.697 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.422 1.465 1.556 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.414 2.741 -0.681 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.692 2.008 1.580 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.183 2.645 0.459 1.00 0.00 C ATOM 151 OH TYR A 13 -11.448 3.189 0.480 1.00 0.00 O ATOM 0 HA TYR A 13 -6.231 -0.296 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.873 0.865 1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.568 1.633 -0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.545 2.268 -1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.040 0.968 2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.801 3.241 -1.556 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.297 1.934 2.471 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.856 3.034 1.357 1.00 0.00 H new ATOM 161 N ILE A 14 -3.964 -1.178 -0.928 1.00 0.00 N ATOM 162 CA ILE A 14 -2.659 -1.800 -0.740 1.00 0.00 C ATOM 163 C ILE A 14 -1.540 -0.893 -1.241 1.00 0.00 C ATOM 164 O ILE A 14 -1.676 -0.232 -2.271 1.00 0.00 O ATOM 165 CB ILE A 14 -2.571 -3.155 -1.467 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.596 -4.134 -0.892 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.165 -3.725 -1.355 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.020 -3.828 -1.300 1.00 0.00 C ATOM 0 H ILE A 14 -4.128 -0.818 -1.868 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.539 -1.963 0.331 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.797 -3.000 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.343 -5.144 -1.216 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.528 -4.121 0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.118 -4.683 -1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.455 -3.033 -1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.913 -3.869 -0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.692 -4.563 -0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.292 -2.831 -0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.104 -3.869 -2.386 1.00 0.00 H new ATOM 180 N CYS A 15 -0.433 -0.868 -0.507 1.00 0.00 N ATOM 181 CA CYS A 15 0.712 -0.044 -0.876 1.00 0.00 C ATOM 182 C CYS A 15 1.517 -0.701 -1.994 1.00 0.00 C ATOM 183 O CYS A 15 2.138 -1.746 -1.796 1.00 0.00 O ATOM 184 CB CYS A 15 1.608 0.196 0.340 1.00 0.00 C ATOM 185 SG CYS A 15 2.851 1.506 0.102 1.00 0.00 S ATOM 0 H CYS A 15 -0.304 -1.409 0.348 1.00 0.00 H new ATOM 0 HA CYS A 15 0.337 0.914 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.982 0.455 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.119 -0.734 0.590 1.00 0.00 H new ATOM 0 HG CYS A 15 3.033 1.705 -1.170 1.00 0.00 H new ATOM 190 N THR A 16 1.503 -0.081 -3.169 1.00 0.00 N ATOM 191 CA THR A 16 2.231 -0.604 -4.319 1.00 0.00 C ATOM 192 C THR A 16 3.694 -0.179 -4.283 1.00 0.00 C ATOM 193 O THR A 16 4.289 0.119 -5.319 1.00 0.00 O ATOM 194 CB THR A 16 1.602 -0.133 -5.644 1.00 0.00 C ATOM 195 OG1 THR A 16 2.312 -0.699 -6.751 1.00 0.00 O ATOM 196 CG2 THR A 16 1.624 1.385 -5.743 1.00 0.00 C ATOM 0 H THR A 16 0.995 0.785 -3.350 1.00 0.00 H new ATOM 0 HA THR A 16 2.171 -1.691 -4.264 1.00 0.00 H new ATOM 0 HB THR A 16 0.565 -0.468 -5.669 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.272 -0.538 -6.641 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.175 1.695 -6.687 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.059 1.812 -4.915 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.654 1.738 -5.699 1.00 0.00 H new ATOM 204 N VAL A 17 4.269 -0.153 -3.085 1.00 0.00 N ATOM 205 CA VAL A 17 5.665 0.234 -2.916 1.00 0.00 C ATOM 206 C VAL A 17 6.431 -0.810 -2.112 1.00 0.00 C ATOM 207 O VAL A 17 7.540 -1.200 -2.479 1.00 0.00 O ATOM 208 CB VAL A 17 5.787 1.599 -2.212 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.245 1.925 -1.929 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.141 2.691 -3.051 1.00 0.00 C ATOM 0 H VAL A 17 3.790 -0.395 -2.218 1.00 0.00 H new ATOM 0 HA VAL A 17 6.096 0.308 -3.914 1.00 0.00 H new ATOM 0 HB VAL A 17 5.260 1.545 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.312 2.893 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.671 1.156 -1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.799 1.961 -2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.237 3.648 -2.538 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.637 2.747 -4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.085 2.461 -3.197 1.00 0.00 H new ATOM 220 N CYS A 18 5.833 -1.260 -1.015 1.00 0.00 N ATOM 221 CA CYS A 18 6.459 -2.260 -0.158 1.00 0.00 C ATOM 222 C CYS A 18 5.636 -3.546 -0.132 1.00 0.00 C ATOM 223 O CYS A 18 6.185 -4.646 -0.111 1.00 0.00 O ATOM 224 CB CYS A 18 6.619 -1.716 1.263 1.00 0.00 C ATOM 225 SG CYS A 18 5.068 -1.124 2.013 1.00 0.00 S ATOM 0 H CYS A 18 4.915 -0.948 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 18 7.444 -2.487 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.040 -2.498 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.338 -0.897 1.248 1.00 0.00 H new ATOM 0 HG CYS A 18 4.501 -0.266 1.217 1.00 0.00 H new ATOM 230 N GLY A 19 4.315 -3.397 -0.134 1.00 0.00 N ATOM 231 CA GLY A 19 3.438 -4.553 -0.111 1.00 0.00 C ATOM 232 C GLY A 19 2.629 -4.641 1.168 1.00 0.00 C ATOM 233 O GLY A 19 2.397 -5.731 1.691 1.00 0.00 O ATOM 0 H GLY A 19 3.836 -2.496 -0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.760 -4.508 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.033 -5.459 -0.224 1.00 0.00 H new ATOM 237 N LYS A 20 2.198 -3.491 1.674 1.00 0.00 N ATOM 238 CA LYS A 20 1.410 -3.441 2.900 1.00 0.00 C ATOM 239 C LYS A 20 -0.064 -3.199 2.590 1.00 0.00 C ATOM 240 O LYS A 20 -0.419 -2.825 1.474 1.00 0.00 O ATOM 241 CB LYS A 20 1.936 -2.340 3.824 1.00 0.00 C ATOM 242 CG LYS A 20 1.294 -2.344 5.201 1.00 0.00 C ATOM 243 CD LYS A 20 2.009 -1.399 6.152 1.00 0.00 C ATOM 244 CE LYS A 20 3.199 -2.073 6.817 1.00 0.00 C ATOM 245 NZ LYS A 20 4.437 -1.946 5.998 1.00 0.00 N ATOM 0 H LYS A 20 2.381 -2.580 1.254 1.00 0.00 H new ATOM 0 HA LYS A 20 1.504 -4.404 3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.014 -2.454 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.765 -1.371 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.247 -2.053 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.312 -3.355 5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.347 -0.518 5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.312 -1.053 6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.366 -1.630 7.799 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.976 -3.128 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.230 -1.662 6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.654 -2.860 5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.293 -1.227 5.261 1.00 0.00 H new ATOM 259 N ALA A 21 -0.916 -3.415 3.587 1.00 0.00 N ATOM 260 CA ALA A 21 -2.351 -3.217 3.421 1.00 0.00 C ATOM 261 C ALA A 21 -2.899 -2.264 4.478 1.00 0.00 C ATOM 262 O ALA A 21 -2.420 -2.235 5.611 1.00 0.00 O ATOM 263 CB ALA A 21 -3.078 -4.552 3.484 1.00 0.00 C ATOM 0 H ALA A 21 -0.638 -3.727 4.517 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.521 -2.769 2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.149 -4.390 3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.714 -5.202 2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.893 -5.022 4.450 1.00 0.00 H new ATOM 269 N PHE A 22 -3.905 -1.483 4.098 1.00 0.00 N ATOM 270 CA PHE A 22 -4.517 -0.526 5.013 1.00 0.00 C ATOM 271 C PHE A 22 -6.032 -0.497 4.835 1.00 0.00 C ATOM 272 O PHE A 22 -6.539 -0.516 3.713 1.00 0.00 O ATOM 273 CB PHE A 22 -3.939 0.872 4.784 1.00 0.00 C ATOM 274 CG PHE A 22 -2.484 0.985 5.140 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.508 0.508 4.280 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.093 1.567 6.335 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.169 0.610 4.606 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.755 1.672 6.666 1.00 0.00 C ATOM 279 CZ PHE A 22 0.208 1.194 5.800 1.00 0.00 C ATOM 0 H PHE A 22 -4.314 -1.494 3.163 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.294 -0.842 6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.071 1.144 3.737 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.506 1.592 5.374 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.797 0.052 3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.842 1.943 7.016 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.582 0.233 3.928 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.463 2.127 7.601 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.254 1.276 6.055 1.00 0.00 H new ATOM 289 N THR A 23 -6.752 -0.453 5.952 1.00 0.00 N ATOM 290 CA THR A 23 -8.209 -0.423 5.922 1.00 0.00 C ATOM 291 C THR A 23 -8.719 0.825 5.211 1.00 0.00 C ATOM 292 O THR A 23 -9.612 0.749 4.367 1.00 0.00 O ATOM 293 CB THR A 23 -8.802 -0.468 7.343 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.302 0.627 8.117 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.457 -1.781 8.031 1.00 0.00 C ATOM 0 H THR A 23 -6.349 -0.437 6.889 1.00 0.00 H new ATOM 0 HA THR A 23 -8.531 -1.308 5.373 1.00 0.00 H new ATOM 0 HB THR A 23 -9.886 -0.391 7.264 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.685 0.592 9.018 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.886 -1.790 9.033 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.864 -2.612 7.454 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.374 -1.882 8.099 1.00 0.00 H new ATOM 303 N ASP A 24 -8.146 1.973 5.556 1.00 0.00 N ATOM 304 CA ASP A 24 -8.542 3.238 4.949 1.00 0.00 C ATOM 305 C ASP A 24 -7.401 3.825 4.123 1.00 0.00 C ATOM 306 O ASP A 24 -6.263 3.901 4.585 1.00 0.00 O ATOM 307 CB ASP A 24 -8.972 4.234 6.028 1.00 0.00 C ATOM 308 CG ASP A 24 -10.245 3.809 6.733 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.181 3.353 6.044 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.305 3.934 7.975 1.00 0.00 O ATOM 0 H ASP A 24 -7.406 2.053 6.253 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.386 3.046 4.286 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.172 4.339 6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.121 5.214 5.575 1.00 0.00 H new ATOM 315 N ARG A 25 -7.715 4.237 2.899 1.00 0.00 N ATOM 316 CA ARG A 25 -6.716 4.815 2.008 1.00 0.00 C ATOM 317 C ARG A 25 -5.926 5.912 2.715 1.00 0.00 C ATOM 318 O ARG A 25 -4.698 5.947 2.650 1.00 0.00 O ATOM 319 CB ARG A 25 -7.386 5.381 0.755 1.00 0.00 C ATOM 320 CG ARG A 25 -6.401 5.897 -0.282 1.00 0.00 C ATOM 321 CD ARG A 25 -7.117 6.561 -1.448 1.00 0.00 C ATOM 322 NE ARG A 25 -6.192 6.943 -2.512 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.568 7.173 -3.765 1.00 0.00 C ATOM 324 NH1 ARG A 25 -7.843 7.060 -4.109 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.667 7.517 -4.676 1.00 0.00 N ATOM 0 H ARG A 25 -8.653 4.181 2.502 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.025 4.024 1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.004 4.606 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.053 6.192 1.045 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.722 6.611 0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.792 5.071 -0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.868 5.880 -1.848 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.646 7.445 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.203 7.038 -2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.538 6.796 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.129 7.237 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.685 7.605 -4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.956 7.693 -5.638 1.00 0.00 H new ATOM 339 N SER A 26 -6.641 6.808 3.390 1.00 0.00 N ATOM 340 CA SER A 26 -6.008 7.909 4.106 1.00 0.00 C ATOM 341 C SER A 26 -4.671 7.474 4.700 1.00 0.00 C ATOM 342 O SER A 26 -3.622 8.017 4.359 1.00 0.00 O ATOM 343 CB SER A 26 -6.929 8.421 5.214 1.00 0.00 C ATOM 344 OG SER A 26 -7.417 7.353 6.007 1.00 0.00 O ATOM 0 H SER A 26 -7.659 6.792 3.455 1.00 0.00 H new ATOM 0 HA SER A 26 -5.825 8.714 3.395 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.388 9.127 5.843 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.766 8.963 4.774 1.00 0.00 H new ATOM 0 HG SER A 26 -8.002 7.707 6.709 1.00 0.00 H new ATOM 350 N ASN A 27 -4.720 6.489 5.591 1.00 0.00 N ATOM 351 CA ASN A 27 -3.514 5.980 6.234 1.00 0.00 C ATOM 352 C ASN A 27 -2.480 5.557 5.194 1.00 0.00 C ATOM 353 O ASN A 27 -1.308 5.925 5.283 1.00 0.00 O ATOM 354 CB ASN A 27 -3.855 4.796 7.141 1.00 0.00 C ATOM 355 CG ASN A 27 -4.185 5.229 8.557 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.282 4.977 9.055 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.234 5.884 9.212 1.00 0.00 N ATOM 0 H ASN A 27 -5.581 6.028 5.884 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.089 6.781 6.838 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.703 4.254 6.723 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.013 4.104 7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.398 6.200 10.168 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.339 6.071 8.760 1.00 0.00 H new ATOM 364 N LEU A 28 -2.923 4.782 4.210 1.00 0.00 N ATOM 365 CA LEU A 28 -2.037 4.309 3.152 1.00 0.00 C ATOM 366 C LEU A 28 -1.258 5.466 2.536 1.00 0.00 C ATOM 367 O LEU A 28 -0.054 5.360 2.298 1.00 0.00 O ATOM 368 CB LEU A 28 -2.842 3.588 2.070 1.00 0.00 C ATOM 369 CG LEU A 28 -2.055 3.124 0.844 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.942 2.172 1.254 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.981 2.461 -0.165 1.00 0.00 C ATOM 0 H LEU A 28 -3.890 4.468 4.123 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.326 3.611 3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.320 2.718 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.639 4.252 1.735 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.604 3.998 0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.392 1.852 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.263 2.680 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.372 1.301 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.404 2.137 -1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.461 1.597 0.295 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.743 3.173 -0.483 1.00 0.00 H new ATOM 383 N ILE A 29 -1.951 6.571 2.281 1.00 0.00 N ATOM 384 CA ILE A 29 -1.323 7.749 1.696 1.00 0.00 C ATOM 385 C ILE A 29 -0.193 8.266 2.580 1.00 0.00 C ATOM 386 O ILE A 29 0.907 8.544 2.102 1.00 0.00 O ATOM 387 CB ILE A 29 -2.345 8.880 1.475 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.522 8.377 0.637 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.679 10.071 0.801 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.775 9.210 0.793 1.00 0.00 C ATOM 0 H ILE A 29 -2.948 6.675 2.471 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.916 7.444 0.732 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.725 9.201 2.445 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.231 8.366 -0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.743 7.347 0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.414 10.862 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.871 10.441 1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.275 9.764 -0.164 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.568 8.795 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.091 9.201 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.571 10.235 0.485 1.00 0.00 H new ATOM 402 N LYS A 30 -0.471 8.390 3.873 1.00 0.00 N ATOM 403 CA LYS A 30 0.523 8.870 4.827 1.00 0.00 C ATOM 404 C LYS A 30 1.665 7.870 4.972 1.00 0.00 C ATOM 405 O LYS A 30 2.820 8.255 5.159 1.00 0.00 O ATOM 406 CB LYS A 30 -0.127 9.120 6.190 1.00 0.00 C ATOM 407 CG LYS A 30 0.874 9.316 7.314 1.00 0.00 C ATOM 408 CD LYS A 30 0.186 9.394 8.667 1.00 0.00 C ATOM 409 CE LYS A 30 -0.662 10.651 8.789 1.00 0.00 C ATOM 410 NZ LYS A 30 0.169 11.886 8.762 1.00 0.00 N ATOM 0 H LYS A 30 -1.376 8.165 4.285 1.00 0.00 H new ATOM 0 HA LYS A 30 0.930 9.807 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.763 10.003 6.123 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.775 8.278 6.434 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.587 8.492 7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.443 10.230 7.141 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.442 8.515 8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.935 9.381 9.459 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.385 10.682 7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.231 10.616 9.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.396 12.692 9.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.996 11.762 9.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.489 12.068 7.789 1.00 0.00 H new ATOM 424 N HIS A 31 1.336 6.585 4.883 1.00 0.00 N ATOM 425 CA HIS A 31 2.336 5.530 5.003 1.00 0.00 C ATOM 426 C HIS A 31 3.305 5.563 3.824 1.00 0.00 C ATOM 427 O HIS A 31 4.515 5.430 4.001 1.00 0.00 O ATOM 428 CB HIS A 31 1.658 4.162 5.082 1.00 0.00 C ATOM 429 CG HIS A 31 2.513 3.040 4.580 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.441 2.391 5.367 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.575 2.450 3.363 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.038 1.452 4.655 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.531 1.467 3.436 1.00 0.00 N ATOM 0 H HIS A 31 0.385 6.249 4.728 1.00 0.00 H new ATOM 0 HA HIS A 31 2.900 5.701 5.920 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.381 3.962 6.117 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.734 4.190 4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.983 2.705 2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.810 0.785 5.010 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.805 0.849 2.672 1.00 0.00 H new ATOM 441 N GLN A 32 2.763 5.742 2.624 1.00 0.00 N ATOM 442 CA GLN A 32 3.580 5.791 1.417 1.00 0.00 C ATOM 443 C GLN A 32 4.711 6.803 1.566 1.00 0.00 C ATOM 444 O GLN A 32 5.722 6.728 0.867 1.00 0.00 O ATOM 445 CB GLN A 32 2.716 6.148 0.206 1.00 0.00 C ATOM 446 CG GLN A 32 1.880 4.987 -0.309 1.00 0.00 C ATOM 447 CD GLN A 32 1.532 5.125 -1.778 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.352 5.567 -2.583 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.311 4.745 -2.135 1.00 0.00 N ATOM 0 H GLN A 32 1.762 5.855 2.461 1.00 0.00 H new ATOM 0 HA GLN A 32 4.018 4.805 1.264 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.054 6.971 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.361 6.505 -0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.425 4.055 -0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.961 4.919 0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.336 4.384 -1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.020 4.814 -3.110 1.00 0.00 H new ATOM 458 N LYS A 33 4.534 7.750 2.481 1.00 0.00 N ATOM 459 CA LYS A 33 5.539 8.778 2.724 1.00 0.00 C ATOM 460 C LYS A 33 6.856 8.154 3.176 1.00 0.00 C ATOM 461 O LYS A 33 7.931 8.702 2.926 1.00 0.00 O ATOM 462 CB LYS A 33 5.043 9.767 3.781 1.00 0.00 C ATOM 463 CG LYS A 33 3.773 10.498 3.380 1.00 0.00 C ATOM 464 CD LYS A 33 4.059 11.609 2.384 1.00 0.00 C ATOM 465 CE LYS A 33 3.032 12.726 2.485 1.00 0.00 C ATOM 466 NZ LYS A 33 3.095 13.645 1.315 1.00 0.00 N ATOM 0 H LYS A 33 3.703 7.827 3.067 1.00 0.00 H new ATOM 0 HA LYS A 33 5.710 9.311 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.865 9.231 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.827 10.498 3.979 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.067 9.791 2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.298 10.917 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.056 12.012 2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.057 11.202 1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.033 12.296 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.200 13.292 3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.380 14.392 1.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.040 14.076 1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.909 13.110 0.443 1.00 0.00 H new ATOM 480 N ILE A 34 6.766 7.007 3.840 1.00 0.00 N ATOM 481 CA ILE A 34 7.950 6.309 4.323 1.00 0.00 C ATOM 482 C ILE A 34 8.817 5.829 3.163 1.00 0.00 C ATOM 483 O ILE A 34 9.923 5.328 3.367 1.00 0.00 O ATOM 484 CB ILE A 34 7.573 5.101 5.201 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.178 3.910 4.326 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.441 5.468 6.148 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.864 2.658 5.115 1.00 0.00 C ATOM 0 H ILE A 34 5.885 6.541 4.056 1.00 0.00 H new ATOM 0 HA ILE A 34 8.513 7.023 4.924 1.00 0.00 H new ATOM 0 HB ILE A 34 8.441 4.818 5.796 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.307 4.181 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.989 3.697 3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.186 4.604 6.762 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.756 6.290 6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.568 5.774 5.571 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.592 1.855 4.430 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.740 2.362 5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.033 2.854 5.793 1.00 0.00 H new ATOM 499 N HIS A 35 8.308 5.988 1.946 1.00 0.00 N ATOM 500 CA HIS A 35 9.037 5.574 0.752 1.00 0.00 C ATOM 501 C HIS A 35 9.547 6.786 -0.021 1.00 0.00 C ATOM 502 O HIS A 35 10.511 6.690 -0.782 1.00 0.00 O ATOM 503 CB HIS A 35 8.141 4.721 -0.147 1.00 0.00 C ATOM 504 CG HIS A 35 7.540 3.541 0.553 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.292 2.603 1.228 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.250 3.150 0.680 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.491 1.685 1.740 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.247 1.994 1.422 1.00 0.00 N ATOM 0 H HIS A 35 7.394 6.400 1.760 1.00 0.00 H new ATOM 0 HA HIS A 35 9.895 4.980 1.067 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.340 5.344 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.724 4.370 -0.999 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.385 3.653 0.274 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.801 0.828 2.320 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.418 1.461 1.685 1.00 0.00 H new