USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 181 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 148:sc= 0.555 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.675 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -121:sc= 0.0782 (180deg=-0.281) USER MOD Set 1.4: A 31 HIS :FLIP no HD1:sc= -4.43! C(o=-13!,f=-13!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -8.06! C(o=-13!,f=-17!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.138 K(o=-0.14,f=-1) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.198 F(o=-0.8,f=-0.2) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0.684 F(o=-1.9,f=0.68) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.028 -3.544 -2.604 1.00 0.00 N ATOM 136 CA TYR A 13 -1.811 -2.846 -2.207 1.00 0.00 C ATOM 137 C TYR A 13 -0.705 -3.836 -1.856 1.00 0.00 C ATOM 138 O TYR A 13 -0.646 -4.349 -0.738 1.00 0.00 O ATOM 139 CB TYR A 13 -2.090 -1.931 -1.014 1.00 0.00 C ATOM 140 CG TYR A 13 -3.121 -0.862 -1.298 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.791 0.273 -2.028 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.426 -0.988 -0.837 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.730 1.252 -2.289 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.372 -0.014 -1.095 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.018 1.104 -1.821 1.00 0.00 C ATOM 146 OH TYR A 13 -5.957 2.076 -2.081 1.00 0.00 O ATOM 0 HA TYR A 13 -1.477 -2.241 -3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.429 -2.537 -0.174 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.159 -1.454 -0.708 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.783 0.392 -2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.706 -1.862 -0.267 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.456 2.129 -2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.382 -0.128 -0.730 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.814 1.818 -1.682 1.00 0.00 H new ATOM 156 N LYS A 14 0.172 -4.100 -2.819 1.00 0.00 N ATOM 157 CA LYS A 14 1.279 -5.026 -2.614 1.00 0.00 C ATOM 158 C LYS A 14 2.593 -4.418 -3.093 1.00 0.00 C ATOM 159 O LYS A 14 2.664 -3.844 -4.179 1.00 0.00 O ATOM 160 CB LYS A 14 1.014 -6.341 -3.351 1.00 0.00 C ATOM 161 CG LYS A 14 2.194 -7.296 -3.333 1.00 0.00 C ATOM 162 CD LYS A 14 1.817 -8.660 -3.888 1.00 0.00 C ATOM 163 CE LYS A 14 2.865 -9.709 -3.552 1.00 0.00 C ATOM 164 NZ LYS A 14 2.273 -11.071 -3.444 1.00 0.00 N ATOM 0 H LYS A 14 0.137 -3.685 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 14 1.360 -5.225 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.152 -6.833 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.751 -6.121 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.011 -6.877 -3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.559 -7.406 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.853 -8.965 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.701 -8.594 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.638 -9.709 -4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.351 -9.449 -2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.020 -11.757 -3.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.553 -11.078 -2.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.832 -11.330 -4.349 1.00 0.00 H new ATOM 178 N CYS A 15 3.633 -4.549 -2.276 1.00 0.00 N ATOM 179 CA CYS A 15 4.945 -4.014 -2.616 1.00 0.00 C ATOM 180 C CYS A 15 5.564 -4.787 -3.776 1.00 0.00 C ATOM 181 O CYS A 15 5.929 -5.953 -3.634 1.00 0.00 O ATOM 182 CB CYS A 15 5.873 -4.069 -1.400 1.00 0.00 C ATOM 183 SG CYS A 15 7.526 -3.364 -1.693 1.00 0.00 S ATOM 0 H CYS A 15 3.592 -5.022 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 15 4.817 -2.975 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.403 -3.535 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.983 -5.107 -1.087 1.00 0.00 H new ATOM 0 HG CYS A 15 7.968 -2.824 -0.596 1.00 0.00 H new ATOM 188 N ASN A 16 5.680 -4.128 -4.925 1.00 0.00 N ATOM 189 CA ASN A 16 6.254 -4.753 -6.111 1.00 0.00 C ATOM 190 C ASN A 16 7.776 -4.650 -6.096 1.00 0.00 C ATOM 191 O ASN A 16 8.412 -4.571 -7.147 1.00 0.00 O ATOM 192 CB ASN A 16 5.699 -4.098 -7.377 1.00 0.00 C ATOM 193 CG ASN A 16 5.767 -5.018 -8.581 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.590 -5.931 -8.632 1.00 0.00 O ATOM 195 ND2 ASN A 16 4.898 -4.779 -9.557 1.00 0.00 N ATOM 0 H ASN A 16 5.384 -3.161 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 16 5.979 -5.808 -6.106 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.664 -3.803 -7.206 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.259 -3.187 -7.587 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.895 -5.364 -10.392 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.233 -4.010 -9.471 1.00 0.00 H new ATOM 202 N GLU A 17 8.353 -4.654 -4.899 1.00 0.00 N ATOM 203 CA GLU A 17 9.800 -4.562 -4.748 1.00 0.00 C ATOM 204 C GLU A 17 10.358 -5.811 -4.073 1.00 0.00 C ATOM 205 O GLU A 17 11.432 -6.297 -4.430 1.00 0.00 O ATOM 206 CB GLU A 17 10.173 -3.320 -3.935 1.00 0.00 C ATOM 207 CG GLU A 17 11.527 -2.736 -4.301 1.00 0.00 C ATOM 208 CD GLU A 17 12.657 -3.326 -3.480 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.577 -4.524 -3.136 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.621 -2.591 -3.182 1.00 0.00 O ATOM 0 H GLU A 17 7.841 -4.720 -4.020 1.00 0.00 H new ATOM 0 HA GLU A 17 10.238 -4.481 -5.743 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.407 -2.558 -4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.172 -3.576 -2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.721 -2.913 -5.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.504 -1.656 -4.157 1.00 0.00 H new ATOM 217 N CYS A 18 9.622 -6.326 -3.094 1.00 0.00 N ATOM 218 CA CYS A 18 10.042 -7.517 -2.366 1.00 0.00 C ATOM 219 C CYS A 18 8.934 -8.566 -2.355 1.00 0.00 C ATOM 220 O CYS A 18 9.188 -9.755 -2.542 1.00 0.00 O ATOM 221 CB CYS A 18 10.430 -7.154 -0.931 1.00 0.00 C ATOM 222 SG CYS A 18 9.049 -6.525 0.076 1.00 0.00 S ATOM 0 H CYS A 18 8.731 -5.937 -2.786 1.00 0.00 H new ATOM 0 HA CYS A 18 10.910 -7.936 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.848 -8.036 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.218 -6.401 -0.958 1.00 0.00 H new ATOM 0 HG CYS A 18 8.509 -5.503 -0.518 1.00 0.00 H new ATOM 227 N GLY A 19 7.702 -8.116 -2.134 1.00 0.00 N ATOM 228 CA GLY A 19 6.573 -9.028 -2.103 1.00 0.00 C ATOM 229 C GLY A 19 5.806 -8.956 -0.797 1.00 0.00 C ATOM 230 O GLY A 19 5.367 -9.977 -0.269 1.00 0.00 O ATOM 0 H GLY A 19 7.466 -7.136 -1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.900 -8.797 -2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.928 -10.047 -2.257 1.00 0.00 H new ATOM 234 N LYS A 20 5.645 -7.745 -0.274 1.00 0.00 N ATOM 235 CA LYS A 20 4.926 -7.542 0.978 1.00 0.00 C ATOM 236 C LYS A 20 3.483 -7.122 0.715 1.00 0.00 C ATOM 237 O LYS A 20 3.173 -6.549 -0.329 1.00 0.00 O ATOM 238 CB LYS A 20 5.630 -6.482 1.828 1.00 0.00 C ATOM 239 CG LYS A 20 5.443 -6.679 3.323 1.00 0.00 C ATOM 240 CD LYS A 20 6.640 -6.168 4.106 1.00 0.00 C ATOM 241 CE LYS A 20 7.663 -7.269 4.342 1.00 0.00 C ATOM 242 NZ LYS A 20 8.692 -7.310 3.266 1.00 0.00 N ATOM 0 H LYS A 20 6.003 -6.889 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 20 4.918 -8.487 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.696 -6.493 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.255 -5.497 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.543 -6.157 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.293 -7.737 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.107 -5.346 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.306 -5.769 5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.150 -7.112 5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.155 -8.232 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.680 -8.245 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.484 -6.577 2.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.631 -7.137 3.677 1.00 0.00 H new ATOM 256 N VAL A 21 2.604 -7.411 1.670 1.00 0.00 N ATOM 257 CA VAL A 21 1.194 -7.061 1.542 1.00 0.00 C ATOM 258 C VAL A 21 0.731 -6.210 2.719 1.00 0.00 C ATOM 259 O VAL A 21 1.170 -6.407 3.853 1.00 0.00 O ATOM 260 CB VAL A 21 0.310 -8.318 1.452 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.159 -7.933 1.373 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.712 -9.168 0.256 1.00 0.00 C ATOM 0 H VAL A 21 2.843 -7.886 2.540 1.00 0.00 H new ATOM 0 HA VAL A 21 1.092 -6.488 0.620 1.00 0.00 H new ATOM 0 HB VAL A 21 0.458 -8.910 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.769 -8.834 1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.436 -7.369 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.327 -7.319 0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.077 -10.052 0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.595 -8.587 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.753 -9.474 0.361 1.00 0.00 H new ATOM 272 N PHE A 22 -0.160 -5.263 2.443 1.00 0.00 N ATOM 273 CA PHE A 22 -0.683 -4.380 3.479 1.00 0.00 C ATOM 274 C PHE A 22 -2.177 -4.139 3.284 1.00 0.00 C ATOM 275 O PHE A 22 -2.771 -4.600 2.308 1.00 0.00 O ATOM 276 CB PHE A 22 0.065 -3.046 3.469 1.00 0.00 C ATOM 277 CG PHE A 22 1.559 -3.197 3.421 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.207 -3.426 2.218 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.315 -3.111 4.579 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.582 -3.565 2.170 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.689 -3.249 4.538 1.00 0.00 C ATOM 282 CZ PHE A 22 4.323 -3.478 3.332 1.00 0.00 C ATOM 0 H PHE A 22 -0.535 -5.088 1.511 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.533 -4.865 4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.261 -2.462 2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.207 -2.480 4.360 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.631 -3.497 1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.824 -2.934 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.075 -3.741 1.226 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.267 -3.178 5.448 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.397 -3.589 3.298 1.00 0.00 H new ATOM 292 N THR A 23 -2.781 -3.414 4.221 1.00 0.00 N ATOM 293 CA THR A 23 -4.206 -3.113 4.154 1.00 0.00 C ATOM 294 C THR A 23 -4.451 -1.757 3.502 1.00 0.00 C ATOM 295 O THR A 23 -5.124 -1.666 2.476 1.00 0.00 O ATOM 296 CB THR A 23 -4.847 -3.120 5.555 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.582 -4.365 6.209 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.349 -2.899 5.463 1.00 0.00 C ATOM 0 H THR A 23 -2.305 -3.025 5.035 1.00 0.00 H new ATOM 0 HA THR A 23 -4.666 -3.893 3.548 1.00 0.00 H new ATOM 0 HB THR A 23 -4.411 -2.306 6.134 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.991 -4.360 7.099 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.780 -2.908 6.464 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.547 -1.937 4.991 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.798 -3.694 4.868 1.00 0.00 H new ATOM 306 N GLN A 24 -3.900 -0.708 4.104 1.00 0.00 N ATOM 307 CA GLN A 24 -4.060 0.643 3.580 1.00 0.00 C ATOM 308 C GLN A 24 -2.796 1.102 2.861 1.00 0.00 C ATOM 309 O GLN A 24 -1.683 0.820 3.303 1.00 0.00 O ATOM 310 CB GLN A 24 -4.399 1.615 4.711 1.00 0.00 C ATOM 311 CG GLN A 24 -5.786 1.406 5.298 1.00 0.00 C ATOM 312 CD GLN A 24 -6.889 1.874 4.369 1.00 0.00 C ATOM 313 OE1 GLN A 24 -7.209 1.209 3.383 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.477 3.023 4.679 1.00 0.00 N ATOM 0 H GLN A 24 -3.339 -0.768 4.954 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.880 0.632 2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.658 1.509 5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.322 2.636 4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.927 0.348 5.519 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.861 1.942 6.244 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.180 3.541 5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.226 3.388 4.090 1.00 0.00 H new ATOM 323 N ASN A 25 -2.975 1.810 1.751 1.00 0.00 N ATOM 324 CA ASN A 25 -1.848 2.307 0.971 1.00 0.00 C ATOM 325 C ASN A 25 -0.748 2.842 1.883 1.00 0.00 C ATOM 326 O ASN A 25 0.410 2.439 1.778 1.00 0.00 O ATOM 327 CB ASN A 25 -2.310 3.407 0.012 1.00 0.00 C ATOM 328 CG ASN A 25 -1.156 4.037 -0.744 1.00 0.00 C ATOM 329 OD1 ASN A 25 -0.688 5.120 -0.393 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.692 3.359 -1.787 1.00 0.00 N ATOM 0 H ASN A 25 -3.890 2.053 1.371 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.444 1.476 0.393 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.022 2.989 -0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.836 4.178 0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.084 3.733 -2.334 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.111 2.465 -2.041 1.00 0.00 H new ATOM 337 N SER A 26 -1.120 3.751 2.779 1.00 0.00 N ATOM 338 CA SER A 26 -0.165 4.344 3.708 1.00 0.00 C ATOM 339 C SER A 26 0.839 3.302 4.193 1.00 0.00 C ATOM 340 O SER A 26 2.047 3.542 4.199 1.00 0.00 O ATOM 341 CB SER A 26 -0.897 4.958 4.903 1.00 0.00 C ATOM 342 OG SER A 26 -1.749 6.013 4.491 1.00 0.00 O ATOM 0 H SER A 26 -2.076 4.093 2.881 1.00 0.00 H new ATOM 0 HA SER A 26 0.377 5.129 3.181 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.482 4.190 5.409 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.171 5.333 5.625 1.00 0.00 H new ATOM 0 HG SER A 26 -2.207 6.388 5.272 1.00 0.00 H new ATOM 348 N HIS A 27 0.330 2.143 4.600 1.00 0.00 N ATOM 349 CA HIS A 27 1.181 1.063 5.086 1.00 0.00 C ATOM 350 C HIS A 27 2.199 0.654 4.026 1.00 0.00 C ATOM 351 O HIS A 27 3.379 0.464 4.325 1.00 0.00 O ATOM 352 CB HIS A 27 0.331 -0.143 5.487 1.00 0.00 C ATOM 353 CG HIS A 27 -0.670 0.159 6.559 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.147 1.339 7.018 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -1.302 -0.821 7.296 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -2.050 1.055 8.013 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -2.126 -0.255 8.160 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.667 1.928 4.603 1.00 0.00 H new ATOM 0 HA HIS A 27 1.721 1.425 5.961 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.193 -0.516 4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.988 -0.942 5.830 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.148 -1.884 7.184 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.607 1.784 8.582 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.720 -0.747 8.827 1.00 0.00 H new ATOM 365 N LEU A 28 1.735 0.518 2.789 1.00 0.00 N ATOM 366 CA LEU A 28 2.606 0.131 1.684 1.00 0.00 C ATOM 367 C LEU A 28 3.590 1.247 1.348 1.00 0.00 C ATOM 368 O LEU A 28 4.796 1.109 1.554 1.00 0.00 O ATOM 369 CB LEU A 28 1.771 -0.218 0.450 1.00 0.00 C ATOM 370 CG LEU A 28 2.541 -0.351 -0.864 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.491 -1.538 -0.809 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.578 -0.490 -2.034 1.00 0.00 C ATOM 0 H LEU A 28 0.761 0.670 2.526 1.00 0.00 H new ATOM 0 HA LEU A 28 3.174 -0.747 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.252 -1.157 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.007 0.549 0.324 1.00 0.00 H new ATOM 0 HG LEU A 28 3.131 0.554 -1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.030 -1.617 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.203 -1.397 0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.922 -2.452 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.143 -0.584 -2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.961 -1.378 -1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.939 0.392 -2.086 1.00 0.00 H new ATOM 384 N THR A 29 3.067 2.355 0.832 1.00 0.00 N ATOM 385 CA THR A 29 3.898 3.495 0.469 1.00 0.00 C ATOM 386 C THR A 29 4.962 3.759 1.528 1.00 0.00 C ATOM 387 O THR A 29 6.052 4.238 1.220 1.00 0.00 O ATOM 388 CB THR A 29 3.052 4.769 0.278 1.00 0.00 C ATOM 389 OG1 THR A 29 3.903 5.880 -0.024 1.00 0.00 O ATOM 390 CG2 THR A 29 2.239 5.070 1.528 1.00 0.00 C ATOM 0 H THR A 29 2.071 2.486 0.656 1.00 0.00 H new ATOM 0 HA THR A 29 4.383 3.245 -0.475 1.00 0.00 H new ATOM 0 HB THR A 29 2.365 4.603 -0.551 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.358 6.686 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.650 5.973 1.370 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.572 4.234 1.738 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.912 5.219 2.373 1.00 0.00 H new ATOM 398 N ASN A 30 4.638 3.443 2.778 1.00 0.00 N ATOM 399 CA ASN A 30 5.567 3.647 3.883 1.00 0.00 C ATOM 400 C ASN A 30 6.675 2.598 3.863 1.00 0.00 C ATOM 401 O ASN A 30 7.851 2.919 4.035 1.00 0.00 O ATOM 402 CB ASN A 30 4.823 3.593 5.219 1.00 0.00 C ATOM 403 CG ASN A 30 4.310 4.953 5.651 1.00 0.00 C ATOM 404 OD1 ASN A 30 5.152 5.710 6.343 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 3.169 5.318 5.364 1.00 0.00 N flip ATOM 0 H ASN A 30 3.739 3.045 3.050 1.00 0.00 H new ATOM 0 HA ASN A 30 6.020 4.631 3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.985 2.901 5.137 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.489 3.198 5.987 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.556 4.702 4.830 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.837 6.236 5.660 1.00 0.00 H new ATOM 412 N HIS A 31 6.291 1.344 3.650 1.00 0.00 N ATOM 413 CA HIS A 31 7.251 0.247 3.605 1.00 0.00 C ATOM 414 C HIS A 31 8.412 0.579 2.673 1.00 0.00 C ATOM 415 O HIS A 31 9.577 0.484 3.059 1.00 0.00 O ATOM 416 CB HIS A 31 6.566 -1.041 3.147 1.00 0.00 C ATOM 417 CG HIS A 31 7.525 -2.127 2.768 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.996 -2.510 1.558 1.00 0.00 N flip ATOM 419 CD2 HIS A 31 8.115 -2.966 3.690 1.00 0.00 C flip ATOM 420 CE1 HIS A 31 8.853 -3.562 1.769 1.00 0.00 C flip ATOM 421 NE2 HIS A 31 8.907 -3.817 3.064 1.00 0.00 N flip ATOM 0 H HIS A 31 5.321 1.062 3.506 1.00 0.00 H new ATOM 0 HA HIS A 31 7.646 0.101 4.611 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.918 -1.402 3.946 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.926 -0.819 2.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.954 -2.932 4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.395 -4.094 1.001 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.466 -4.547 3.505 1.00 0.00 H new ATOM 429 N TRP A 32 8.086 0.969 1.446 1.00 0.00 N ATOM 430 CA TRP A 32 9.102 1.314 0.458 1.00 0.00 C ATOM 431 C TRP A 32 10.277 2.032 1.115 1.00 0.00 C ATOM 432 O TRP A 32 11.415 1.925 0.657 1.00 0.00 O ATOM 433 CB TRP A 32 8.500 2.194 -0.638 1.00 0.00 C ATOM 434 CG TRP A 32 7.848 1.411 -1.737 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.695 0.684 -1.653 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.313 1.275 -3.084 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.415 0.104 -2.867 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.392 0.452 -3.762 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.416 1.769 -3.785 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.543 0.113 -5.104 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.565 1.432 -5.116 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.633 0.611 -5.765 1.00 0.00 C ATOM 0 H TRP A 32 7.126 1.054 1.111 1.00 0.00 H new ATOM 0 HA TRP A 32 9.468 0.389 0.011 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.764 2.864 -0.193 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.285 2.820 -1.063 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.092 0.580 -0.763 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.610 -0.489 -3.069 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.140 2.403 -3.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.826 -0.520 -5.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.415 1.808 -5.666 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.778 0.367 -6.807 1.00 0.00 H new ATOM 453 N ARG A 33 9.994 2.761 2.189 1.00 0.00 N ATOM 454 CA ARG A 33 11.028 3.497 2.907 1.00 0.00 C ATOM 455 C ARG A 33 12.285 2.646 3.072 1.00 0.00 C ATOM 456 O ARG A 33 13.393 3.097 2.782 1.00 0.00 O ATOM 457 CB ARG A 33 10.512 3.936 4.278 1.00 0.00 C ATOM 458 CG ARG A 33 9.634 5.176 4.230 1.00 0.00 C ATOM 459 CD ARG A 33 9.046 5.496 5.595 1.00 0.00 C ATOM 460 NE ARG A 33 8.386 4.338 6.192 1.00 0.00 N ATOM 461 CZ ARG A 33 9.022 3.417 6.908 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.328 3.520 7.116 1.00 0.00 N ATOM 463 NH2 ARG A 33 8.352 2.392 7.419 1.00 0.00 N ATOM 0 H ARG A 33 9.058 2.858 2.581 1.00 0.00 H new ATOM 0 HA ARG A 33 11.283 4.381 2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.946 3.118 4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.362 4.128 4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.220 6.025 3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.828 5.025 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.838 5.844 6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.330 6.312 5.499 1.00 0.00 H new ATOM 0 HE ARG A 33 7.381 4.230 6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.846 4.307 6.726 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.814 2.812 7.666 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.347 2.310 7.262 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.842 1.686 7.968 1.00 0.00 H new ATOM 477 N ILE A 34 12.103 1.417 3.541 1.00 0.00 N ATOM 478 CA ILE A 34 13.221 0.504 3.745 1.00 0.00 C ATOM 479 C ILE A 34 13.902 0.165 2.423 1.00 0.00 C ATOM 480 O ILE A 34 15.090 -0.154 2.389 1.00 0.00 O ATOM 481 CB ILE A 34 12.766 -0.801 4.425 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.798 -1.563 3.518 1.00 0.00 C ATOM 483 CG2 ILE A 34 12.117 -0.500 5.767 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.843 -3.063 3.710 1.00 0.00 C ATOM 0 H ILE A 34 11.192 1.030 3.787 1.00 0.00 H new ATOM 0 HA ILE A 34 13.930 1.015 4.396 1.00 0.00 H new ATOM 0 HB ILE A 34 13.641 -1.427 4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.784 -1.211 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.028 -1.331 2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.801 -1.432 6.235 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.835 0.005 6.413 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.250 0.143 5.616 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.131 -3.538 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.847 -3.428 3.494 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.583 -3.306 4.740 1.00 0.00 H new ATOM 496 N HIS A 35 13.140 0.239 1.336 1.00 0.00 N ATOM 497 CA HIS A 35 13.671 -0.058 0.010 1.00 0.00 C ATOM 498 C HIS A 35 14.462 1.127 -0.536 1.00 0.00 C ATOM 499 O HIS A 35 15.479 0.951 -1.209 1.00 0.00 O ATOM 500 CB HIS A 35 12.535 -0.413 -0.949 1.00 0.00 C ATOM 501 CG HIS A 35 12.040 -1.819 -0.799 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.882 -2.898 -0.632 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.783 -2.319 -0.788 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.163 -4.002 -0.527 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.886 -3.677 -0.619 1.00 0.00 N ATOM 0 H HIS A 35 12.154 0.502 1.347 1.00 0.00 H new ATOM 0 HA HIS A 35 14.343 -0.912 0.097 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.705 0.275 -0.786 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.876 -0.264 -1.974 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.868 -1.754 -0.893 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.553 -5.000 -0.389 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.103 -4.330 -0.572 1.00 0.00 H new