USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 14 THR OG1 : rot 34:sc= 0.0574 USER MOD Set 1.2: A 21 ASN : amide:sc= 0 X(o=0.057,f=0.055) USER MOD Set 2.1: A 15 CYS SG : rot -178:sc= -1.03 USER MOD Set 2.2: A 18 CYS SG : rot -120:sc= -0.753 USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.589 K(o=-6.7,f=-9.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.55! C(o=-6.7!,f=-8.4!) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= -0.0109 (180deg=-0.139) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.451 -6.211 1.332 1.00 0.00 N ATOM 150 CA THR A 14 -3.444 -6.416 2.366 1.00 0.00 C ATOM 151 C THR A 14 -2.090 -5.870 1.930 1.00 0.00 C ATOM 152 O THR A 14 -1.599 -6.190 0.846 1.00 0.00 O ATOM 153 CB THR A 14 -3.295 -7.908 2.716 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.546 -8.431 3.178 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.230 -8.110 3.784 1.00 0.00 C ATOM 0 HA THR A 14 -3.783 -5.875 3.250 1.00 0.00 H new ATOM 0 HB THR A 14 -2.990 -8.440 1.815 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.281 -7.989 2.703 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.143 -9.172 4.015 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.273 -7.738 3.418 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.510 -7.565 4.685 1.00 0.00 H new ATOM 163 N CYS A 15 -1.488 -5.045 2.780 1.00 0.00 N ATOM 164 CA CYS A 15 -0.188 -4.454 2.483 1.00 0.00 C ATOM 165 C CYS A 15 0.916 -5.506 2.552 1.00 0.00 C ATOM 166 O CYS A 15 1.211 -6.041 3.620 1.00 0.00 O ATOM 167 CB CYS A 15 0.114 -3.317 3.461 1.00 0.00 C ATOM 168 SG CYS A 15 1.569 -2.317 3.012 1.00 0.00 S ATOM 0 H CYS A 15 -1.880 -4.770 3.681 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.221 -4.053 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.757 -2.664 3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.268 -3.738 4.455 1.00 0.00 H new ATOM 0 HG CYS A 15 1.767 -1.408 3.920 1.00 0.00 H new ATOM 173 N ASP A 16 1.521 -5.795 1.405 1.00 0.00 N ATOM 174 CA ASP A 16 2.594 -6.781 1.335 1.00 0.00 C ATOM 175 C ASP A 16 3.862 -6.252 1.996 1.00 0.00 C ATOM 176 O ASP A 16 4.760 -7.020 2.340 1.00 0.00 O ATOM 177 CB ASP A 16 2.879 -7.152 -0.121 1.00 0.00 C ATOM 178 CG ASP A 16 3.564 -8.498 -0.252 1.00 0.00 C ATOM 179 OD1 ASP A 16 4.809 -8.540 -0.172 1.00 0.00 O ATOM 180 OD2 ASP A 16 2.855 -9.509 -0.437 1.00 0.00 O ATOM 0 H ASP A 16 1.287 -5.361 0.512 1.00 0.00 H new ATOM 0 HA ASP A 16 2.271 -7.673 1.873 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.943 -7.168 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.506 -6.383 -0.573 1.00 0.00 H new ATOM 185 N GLU A 17 3.929 -4.936 2.170 1.00 0.00 N ATOM 186 CA GLU A 17 5.089 -4.305 2.789 1.00 0.00 C ATOM 187 C GLU A 17 5.206 -4.703 4.257 1.00 0.00 C ATOM 188 O GLU A 17 6.268 -5.128 4.713 1.00 0.00 O ATOM 189 CB GLU A 17 4.994 -2.782 2.668 1.00 0.00 C ATOM 190 CG GLU A 17 4.748 -2.298 1.249 1.00 0.00 C ATOM 191 CD GLU A 17 5.864 -2.686 0.299 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.002 -2.891 0.772 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.601 -2.785 -0.918 1.00 0.00 O ATOM 0 H GLU A 17 3.194 -4.286 1.891 1.00 0.00 H new ATOM 0 HA GLU A 17 5.981 -4.649 2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.188 -2.425 3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.918 -2.338 3.039 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.807 -2.711 0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.640 -1.213 1.253 1.00 0.00 H new ATOM 200 N CYS A 18 4.108 -4.563 4.992 1.00 0.00 N ATOM 201 CA CYS A 18 4.087 -4.906 6.409 1.00 0.00 C ATOM 202 C CYS A 18 3.110 -6.048 6.676 1.00 0.00 C ATOM 203 O CYS A 18 3.407 -6.967 7.438 1.00 0.00 O ATOM 204 CB CYS A 18 3.702 -3.684 7.245 1.00 0.00 C ATOM 205 SG CYS A 18 2.044 -3.024 6.879 1.00 0.00 S ATOM 0 H CYS A 18 3.221 -4.214 4.630 1.00 0.00 H new ATOM 0 HA CYS A 18 5.087 -5.232 6.695 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.750 -3.950 8.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.439 -2.898 7.080 1.00 0.00 H new ATOM 0 HG CYS A 18 2.147 -1.794 6.469 1.00 0.00 H new ATOM 210 N GLY A 19 1.943 -5.982 6.044 1.00 0.00 N ATOM 211 CA GLY A 19 0.940 -7.015 6.226 1.00 0.00 C ATOM 212 C GLY A 19 -0.343 -6.478 6.829 1.00 0.00 C ATOM 213 O GLY A 19 -1.085 -7.211 7.482 1.00 0.00 O ATOM 0 H GLY A 19 1.674 -5.231 5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.720 -7.477 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.341 -7.797 6.871 1.00 0.00 H new ATOM 217 N LYS A 20 -0.605 -5.194 6.611 1.00 0.00 N ATOM 218 CA LYS A 20 -1.807 -4.558 7.137 1.00 0.00 C ATOM 219 C LYS A 20 -3.032 -4.945 6.314 1.00 0.00 C ATOM 220 O LYS A 20 -2.946 -5.770 5.406 1.00 0.00 O ATOM 221 CB LYS A 20 -1.643 -3.036 7.142 1.00 0.00 C ATOM 222 CG LYS A 20 -0.864 -2.513 8.337 1.00 0.00 C ATOM 223 CD LYS A 20 -1.768 -2.286 9.536 1.00 0.00 C ATOM 224 CE LYS A 20 -0.994 -1.727 10.720 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.483 -0.354 10.451 1.00 0.00 N ATOM 0 H LYS A 20 -0.001 -4.573 6.073 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.954 -4.905 8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.137 -2.730 6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.629 -2.572 7.131 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.080 -3.223 8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.371 -1.578 8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.568 -1.597 9.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.240 -3.226 9.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.638 -1.709 11.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.158 -2.387 10.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.127 0.063 11.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.288 -0.401 9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.253 0.236 10.076 1.00 0.00 H new ATOM 239 N ASN A 21 -4.171 -4.341 6.638 1.00 0.00 N ATOM 240 CA ASN A 21 -5.413 -4.622 5.928 1.00 0.00 C ATOM 241 C ASN A 21 -6.188 -3.336 5.657 1.00 0.00 C ATOM 242 O ASN A 21 -6.240 -2.440 6.500 1.00 0.00 O ATOM 243 CB ASN A 21 -6.279 -5.591 6.736 1.00 0.00 C ATOM 244 CG ASN A 21 -7.183 -6.432 5.854 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.342 -6.085 5.626 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.655 -7.543 5.355 1.00 0.00 N ATOM 0 H ASN A 21 -4.259 -3.654 7.387 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.160 -5.081 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.635 -6.247 7.322 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.888 -5.027 7.443 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.215 -8.149 4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.689 -7.791 5.571 1.00 0.00 H new ATOM 253 N PHE A 22 -6.790 -3.252 4.475 1.00 0.00 N ATOM 254 CA PHE A 22 -7.562 -2.076 4.092 1.00 0.00 C ATOM 255 C PHE A 22 -8.667 -2.447 3.107 1.00 0.00 C ATOM 256 O PHE A 22 -8.396 -2.805 1.960 1.00 0.00 O ATOM 257 CB PHE A 22 -6.646 -1.018 3.473 1.00 0.00 C ATOM 258 CG PHE A 22 -5.386 -0.783 4.257 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.278 -1.594 4.072 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.310 0.249 5.178 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.118 -1.380 4.792 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.152 0.468 5.901 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.055 -0.348 5.707 1.00 0.00 C ATOM 0 H PHE A 22 -6.758 -3.985 3.766 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.023 -1.667 4.991 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.383 -1.324 2.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.193 -0.079 3.390 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.321 -2.402 3.357 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.165 0.890 5.333 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.261 -2.020 4.639 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.105 1.276 6.616 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.149 -0.179 6.270 1.00 0.00 H new ATOM 273 N CYS A 23 -9.911 -2.360 3.563 1.00 0.00 N ATOM 274 CA CYS A 23 -11.058 -2.688 2.724 1.00 0.00 C ATOM 275 C CYS A 23 -11.039 -1.873 1.435 1.00 0.00 C ATOM 276 O CYS A 23 -11.363 -2.382 0.362 1.00 0.00 O ATOM 277 CB CYS A 23 -12.361 -2.435 3.483 1.00 0.00 C ATOM 278 SG CYS A 23 -12.642 -3.567 4.865 1.00 0.00 S ATOM 0 H CYS A 23 -10.152 -2.065 4.509 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.997 -3.745 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.357 -1.412 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.196 -2.514 2.787 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.767 -3.272 5.446 1.00 0.00 H new ATOM 284 N TYR A 24 -10.660 -0.605 1.549 1.00 0.00 N ATOM 285 CA TYR A 24 -10.603 0.283 0.394 1.00 0.00 C ATOM 286 C TYR A 24 -9.159 0.619 0.036 1.00 0.00 C ATOM 287 O TYR A 24 -8.388 1.073 0.882 1.00 0.00 O ATOM 288 CB TYR A 24 -11.384 1.568 0.673 1.00 0.00 C ATOM 289 CG TYR A 24 -11.375 1.979 2.128 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.052 1.233 3.085 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.688 3.112 2.546 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.046 1.605 4.416 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.676 3.490 3.875 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.357 2.734 4.805 1.00 0.00 C ATOM 295 OH TYR A 24 -11.348 3.107 6.130 1.00 0.00 O ATOM 0 H TYR A 24 -10.388 -0.169 2.430 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.057 -0.233 -0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.964 2.376 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.416 1.434 0.349 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.592 0.348 2.784 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.154 3.707 1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.578 1.015 5.147 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.136 4.373 4.183 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.816 3.923 6.236 1.00 0.00 H new ATOM 305 N ILE A 25 -8.801 0.394 -1.224 1.00 0.00 N ATOM 306 CA ILE A 25 -7.450 0.675 -1.695 1.00 0.00 C ATOM 307 C ILE A 25 -6.990 2.060 -1.252 1.00 0.00 C ATOM 308 O ILE A 25 -5.871 2.228 -0.770 1.00 0.00 O ATOM 309 CB ILE A 25 -7.359 0.582 -3.230 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.914 0.324 -3.662 1.00 0.00 C ATOM 311 CG2 ILE A 25 -7.890 1.856 -3.870 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.424 -1.069 -3.332 1.00 0.00 C ATOM 0 H ILE A 25 -9.427 0.018 -1.936 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.798 -0.079 -1.254 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.973 -0.253 -3.566 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.831 0.485 -4.737 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.263 1.053 -3.179 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.819 1.775 -4.955 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.932 2.000 -3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.300 2.707 -3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.393 -1.181 -3.667 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.475 -1.227 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.051 -1.804 -3.837 1.00 0.00 H new ATOM 324 N SER A 26 -7.863 3.048 -1.419 1.00 0.00 N ATOM 325 CA SER A 26 -7.546 4.420 -1.039 1.00 0.00 C ATOM 326 C SER A 26 -6.810 4.457 0.297 1.00 0.00 C ATOM 327 O SER A 26 -5.774 5.108 0.430 1.00 0.00 O ATOM 328 CB SER A 26 -8.824 5.256 -0.953 1.00 0.00 C ATOM 329 OG SER A 26 -8.597 6.464 -0.248 1.00 0.00 O ATOM 0 H SER A 26 -8.795 2.924 -1.815 1.00 0.00 H new ATOM 0 HA SER A 26 -6.895 4.842 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.184 5.480 -1.957 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.605 4.682 -0.455 1.00 0.00 H new ATOM 0 HG SER A 26 -9.429 6.981 -0.208 1.00 0.00 H new ATOM 335 N ALA A 27 -7.354 3.753 1.285 1.00 0.00 N ATOM 336 CA ALA A 27 -6.749 3.703 2.610 1.00 0.00 C ATOM 337 C ALA A 27 -5.331 3.145 2.546 1.00 0.00 C ATOM 338 O ALA A 27 -4.389 3.755 3.053 1.00 0.00 O ATOM 339 CB ALA A 27 -7.605 2.867 3.550 1.00 0.00 C ATOM 0 H ALA A 27 -8.212 3.210 1.192 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.694 4.721 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.141 2.838 4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.598 3.310 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.690 1.853 3.160 1.00 0.00 H new ATOM 345 N LEU A 28 -5.186 1.982 1.920 1.00 0.00 N ATOM 346 CA LEU A 28 -3.882 1.340 1.790 1.00 0.00 C ATOM 347 C LEU A 28 -2.871 2.287 1.152 1.00 0.00 C ATOM 348 O LEU A 28 -1.724 2.372 1.590 1.00 0.00 O ATOM 349 CB LEU A 28 -4.001 0.064 0.955 1.00 0.00 C ATOM 350 CG LEU A 28 -2.706 -0.448 0.324 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.772 -0.996 1.392 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.006 -1.511 -0.722 1.00 0.00 C ATOM 0 H LEU A 28 -5.955 1.464 1.495 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.530 1.081 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.409 -0.724 1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.724 0.241 0.159 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.210 0.388 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.856 -1.356 0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.530 -0.207 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.260 -1.819 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.072 -1.864 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.525 -2.347 -0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.636 -1.085 -1.503 1.00 0.00 H new ATOM 364 N ARG A 29 -3.305 2.998 0.116 1.00 0.00 N ATOM 365 CA ARG A 29 -2.438 3.940 -0.582 1.00 0.00 C ATOM 366 C ARG A 29 -1.929 5.018 0.370 1.00 0.00 C ATOM 367 O ARG A 29 -0.810 5.510 0.225 1.00 0.00 O ATOM 368 CB ARG A 29 -3.186 4.586 -1.749 1.00 0.00 C ATOM 369 CG ARG A 29 -3.884 3.585 -2.654 1.00 0.00 C ATOM 370 CD ARG A 29 -2.981 3.140 -3.794 1.00 0.00 C ATOM 371 NE ARG A 29 -3.742 2.782 -4.988 1.00 0.00 N ATOM 372 CZ ARG A 29 -3.238 2.813 -6.217 1.00 0.00 C ATOM 373 NH1 ARG A 29 -1.981 3.184 -6.412 1.00 0.00 N ATOM 374 NH2 ARG A 29 -3.994 2.473 -7.253 1.00 0.00 N ATOM 0 H ARG A 29 -4.252 2.939 -0.258 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.582 3.388 -0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.925 5.283 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.482 5.170 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.190 2.717 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.792 4.031 -3.060 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.282 3.941 -4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.387 2.284 -3.473 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.713 2.492 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.398 3.447 -5.618 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.597 3.207 -7.357 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.962 2.188 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.607 2.497 -8.196 1.00 0.00 H new ATOM 388 N ILE A 30 -2.758 5.380 1.343 1.00 0.00 N ATOM 389 CA ILE A 30 -2.392 6.399 2.319 1.00 0.00 C ATOM 390 C ILE A 30 -1.358 5.868 3.307 1.00 0.00 C ATOM 391 O ILE A 30 -0.419 6.573 3.679 1.00 0.00 O ATOM 392 CB ILE A 30 -3.621 6.900 3.099 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.629 7.545 2.146 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.199 7.885 4.178 1.00 0.00 C ATOM 395 CD1 ILE A 30 -6.012 7.696 2.740 1.00 0.00 C ATOM 0 H ILE A 30 -3.688 4.983 1.477 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.964 7.231 1.760 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.099 6.047 3.581 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.260 8.527 1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.696 6.944 1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.079 8.230 4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.515 7.395 4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.700 8.737 3.717 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.673 8.160 2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.401 6.714 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.959 8.322 3.630 1.00 0.00 H new ATOM 407 N HIS A 31 -1.537 4.620 3.728 1.00 0.00 N ATOM 408 CA HIS A 31 -0.618 3.993 4.671 1.00 0.00 C ATOM 409 C HIS A 31 0.738 3.736 4.020 1.00 0.00 C ATOM 410 O HIS A 31 1.779 4.079 4.580 1.00 0.00 O ATOM 411 CB HIS A 31 -1.204 2.679 5.190 1.00 0.00 C ATOM 412 CG HIS A 31 -0.167 1.686 5.614 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.523 1.781 6.804 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.297 0.573 5.000 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.367 0.769 6.903 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.249 0.021 5.821 1.00 0.00 N ATOM 0 H HIS A 31 -2.309 4.023 3.431 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.476 4.675 5.509 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.858 2.892 6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.824 2.235 4.411 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.401 2.517 7.499 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.022 0.190 4.042 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.039 0.585 7.728 1.00 0.00 H new ATOM 424 N GLN A 32 0.716 3.132 2.837 1.00 0.00 N ATOM 425 CA GLN A 32 1.944 2.829 2.112 1.00 0.00 C ATOM 426 C GLN A 32 2.936 3.983 2.215 1.00 0.00 C ATOM 427 O GLN A 32 4.149 3.771 2.244 1.00 0.00 O ATOM 428 CB GLN A 32 1.635 2.536 0.643 1.00 0.00 C ATOM 429 CG GLN A 32 1.040 1.157 0.409 1.00 0.00 C ATOM 430 CD GLN A 32 1.051 0.756 -1.053 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.070 1.236 -1.806 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 1.933 0.021 -1.500 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.138 2.843 2.360 1.00 0.00 H new ATOM 0 HA GLN A 32 2.394 1.945 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.942 3.290 0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.552 2.630 0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.599 0.422 0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.015 1.141 0.778 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.669 -0.325 -0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.927 -0.241 -2.486 1.00 0.00 H new ATOM 441 N ARG A 33 2.413 5.203 2.268 1.00 0.00 N ATOM 442 CA ARG A 33 3.253 6.391 2.366 1.00 0.00 C ATOM 443 C ARG A 33 4.367 6.186 3.389 1.00 0.00 C ATOM 444 O ARG A 33 5.518 6.551 3.149 1.00 0.00 O ATOM 445 CB ARG A 33 2.409 7.608 2.752 1.00 0.00 C ATOM 446 CG ARG A 33 1.369 7.982 1.709 1.00 0.00 C ATOM 447 CD ARG A 33 0.674 9.288 2.060 1.00 0.00 C ATOM 448 NE ARG A 33 1.510 10.449 1.767 1.00 0.00 N ATOM 449 CZ ARG A 33 1.691 10.935 0.544 1.00 0.00 C ATOM 450 NH1 ARG A 33 1.097 10.364 -0.494 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.467 11.995 0.358 1.00 0.00 N ATOM 0 H ARG A 33 1.412 5.395 2.245 1.00 0.00 H new ATOM 0 HA ARG A 33 3.707 6.566 1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.907 7.406 3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.069 8.460 2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.847 8.073 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.630 7.185 1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.259 9.363 1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.413 9.287 3.118 1.00 0.00 H new ATOM 0 HE ARG A 33 1.981 10.912 2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.499 9.549 -0.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.238 10.739 -1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.925 12.438 1.155 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.605 12.367 -0.582 1.00 0.00 H new ATOM 465 N VAL A 34 4.016 5.601 4.530 1.00 0.00 N ATOM 466 CA VAL A 34 4.985 5.348 5.588 1.00 0.00 C ATOM 467 C VAL A 34 6.146 4.500 5.079 1.00 0.00 C ATOM 468 O VAL A 34 7.299 4.717 5.454 1.00 0.00 O ATOM 469 CB VAL A 34 4.333 4.637 6.789 1.00 0.00 C ATOM 470 CG1 VAL A 34 3.032 5.325 7.174 1.00 0.00 C ATOM 471 CG2 VAL A 34 4.095 3.168 6.473 1.00 0.00 C ATOM 0 H VAL A 34 3.067 5.294 4.745 1.00 0.00 H new ATOM 0 HA VAL A 34 5.361 6.319 5.910 1.00 0.00 H new ATOM 0 HB VAL A 34 5.014 4.697 7.638 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.585 4.809 8.024 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.235 6.361 7.444 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.343 5.298 6.330 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.634 2.681 7.332 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.434 3.084 5.610 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.046 2.685 6.250 1.00 0.00 H new ATOM 481 N HIS A 35 5.834 3.532 4.223 1.00 0.00 N ATOM 482 CA HIS A 35 6.851 2.652 3.661 1.00 0.00 C ATOM 483 C HIS A 35 7.783 3.422 2.731 1.00 0.00 C ATOM 484 O HIS A 35 8.979 3.139 2.661 1.00 0.00 O ATOM 485 CB HIS A 35 6.194 1.498 2.902 1.00 0.00 C ATOM 486 CG HIS A 35 5.606 0.451 3.796 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.370 -0.479 4.470 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.320 0.190 4.127 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.579 -1.267 5.176 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.330 -0.882 4.986 1.00 0.00 N ATOM 0 H HIS A 35 4.885 3.338 3.904 1.00 0.00 H new ATOM 0 HA HIS A 35 7.441 2.248 4.484 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.410 1.897 2.259 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.935 1.034 2.251 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.387 -0.548 4.430 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.448 0.725 3.780 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.899 -2.087 5.802 1.00 0.00 H new