USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 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 15 CYS SG : rot 110:sc= -0.938 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.22 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.165 K(o=-2.3,f=-4.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.79 X(o=-2.3,f=-2.6) USER MOD Set 2.1: A 14 THR OG1 : rot -88:sc= 0.485 USER MOD Set 2.2: A 21 ASN : amide:sc= 0.0657 K(o=0.55,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.00563 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.648 -5.754 0.875 1.00 0.00 N ATOM 150 CA THR A 14 -3.707 -6.027 1.955 1.00 0.00 C ATOM 151 C THR A 14 -2.311 -5.524 1.607 1.00 0.00 C ATOM 152 O THR A 14 -1.839 -5.697 0.483 1.00 0.00 O ATOM 153 CB THR A 14 -3.635 -7.533 2.270 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.922 -8.011 2.677 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.616 -7.807 3.367 1.00 0.00 C ATOM 0 HA THR A 14 -4.072 -5.497 2.835 1.00 0.00 H new ATOM 0 HB THR A 14 -3.323 -8.057 1.366 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.020 -7.903 3.646 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.582 -8.877 3.573 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.632 -7.469 3.042 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.903 -7.272 4.272 1.00 0.00 H new ATOM 163 N CYS A 15 -1.653 -4.900 2.579 1.00 0.00 N ATOM 164 CA CYS A 15 -0.309 -4.372 2.377 1.00 0.00 C ATOM 165 C CYS A 15 0.727 -5.492 2.416 1.00 0.00 C ATOM 166 O CYS A 15 0.974 -6.087 3.464 1.00 0.00 O ATOM 167 CB CYS A 15 0.015 -3.325 3.444 1.00 0.00 C ATOM 168 SG CYS A 15 1.493 -2.324 3.078 1.00 0.00 S ATOM 0 H CYS A 15 -2.029 -4.748 3.515 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.273 -3.903 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.842 -2.661 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.158 -3.828 4.400 1.00 0.00 H new ATOM 0 HG CYS A 15 1.134 -1.107 2.794 1.00 0.00 H new ATOM 173 N ASP A 16 1.330 -5.771 1.266 1.00 0.00 N ATOM 174 CA ASP A 16 2.341 -6.818 1.167 1.00 0.00 C ATOM 175 C ASP A 16 3.626 -6.401 1.876 1.00 0.00 C ATOM 176 O ASP A 16 4.432 -7.245 2.266 1.00 0.00 O ATOM 177 CB ASP A 16 2.634 -7.138 -0.299 1.00 0.00 C ATOM 178 CG ASP A 16 2.436 -5.937 -1.204 1.00 0.00 C ATOM 179 OD1 ASP A 16 3.401 -5.165 -1.386 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.317 -5.770 -1.731 1.00 0.00 O ATOM 0 H ASP A 16 1.137 -5.287 0.389 1.00 0.00 H new ATOM 0 HA ASP A 16 1.951 -7.712 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.660 -7.494 -0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.984 -7.949 -0.628 1.00 0.00 H new ATOM 185 N GLU A 17 3.809 -5.094 2.038 1.00 0.00 N ATOM 186 CA GLU A 17 4.997 -4.566 2.699 1.00 0.00 C ATOM 187 C GLU A 17 5.045 -5.000 4.161 1.00 0.00 C ATOM 188 O GLU A 17 6.063 -5.503 4.638 1.00 0.00 O ATOM 189 CB GLU A 17 5.022 -3.039 2.607 1.00 0.00 C ATOM 190 CG GLU A 17 5.300 -2.518 1.207 1.00 0.00 C ATOM 191 CD GLU A 17 6.780 -2.326 0.939 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.581 -3.166 1.399 1.00 0.00 O ATOM 193 OE2 GLU A 17 7.137 -1.334 0.269 1.00 0.00 O ATOM 0 H GLU A 17 3.151 -4.382 1.721 1.00 0.00 H new ATOM 0 HA GLU A 17 5.873 -4.968 2.191 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.064 -2.647 2.948 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.783 -2.655 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.890 -3.215 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.783 -1.569 1.067 1.00 0.00 H new ATOM 200 N CYS A 18 3.937 -4.801 4.867 1.00 0.00 N ATOM 201 CA CYS A 18 3.851 -5.169 6.275 1.00 0.00 C ATOM 202 C CYS A 18 2.845 -6.298 6.482 1.00 0.00 C ATOM 203 O CYS A 18 3.093 -7.233 7.242 1.00 0.00 O ATOM 204 CB CYS A 18 3.453 -3.956 7.118 1.00 0.00 C ATOM 205 SG CYS A 18 1.834 -3.246 6.680 1.00 0.00 S ATOM 0 H CYS A 18 3.086 -4.387 4.487 1.00 0.00 H new ATOM 0 HA CYS A 18 4.833 -5.518 6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.438 -4.246 8.169 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.217 -3.186 7.011 1.00 0.00 H new ATOM 0 HG CYS A 18 1.830 -2.919 5.422 1.00 0.00 H new ATOM 210 N GLY A 19 1.709 -6.203 5.798 1.00 0.00 N ATOM 211 CA GLY A 19 0.683 -7.222 5.919 1.00 0.00 C ATOM 212 C GLY A 19 -0.613 -6.676 6.485 1.00 0.00 C ATOM 213 O GLY A 19 -1.452 -7.431 6.977 1.00 0.00 O ATOM 0 H GLY A 19 1.481 -5.439 5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.492 -7.659 4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.046 -8.025 6.561 1.00 0.00 H new ATOM 217 N LYS A 20 -0.777 -5.359 6.417 1.00 0.00 N ATOM 218 CA LYS A 20 -1.979 -4.711 6.927 1.00 0.00 C ATOM 219 C LYS A 20 -3.167 -4.964 6.004 1.00 0.00 C ATOM 220 O LYS A 20 -3.001 -5.416 4.873 1.00 0.00 O ATOM 221 CB LYS A 20 -1.748 -3.205 7.076 1.00 0.00 C ATOM 222 CG LYS A 20 -1.060 -2.821 8.374 1.00 0.00 C ATOM 223 CD LYS A 20 -2.066 -2.549 9.479 1.00 0.00 C ATOM 224 CE LYS A 20 -1.419 -1.845 10.662 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.363 -0.370 10.467 1.00 0.00 N ATOM 0 H LYS A 20 -0.092 -4.720 6.014 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.203 -5.137 7.905 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.146 -2.854 6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.707 -2.691 7.017 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.388 -3.622 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.446 -1.935 8.213 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.879 -1.936 9.090 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.507 -3.489 9.811 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.979 -2.070 11.569 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.410 -2.231 10.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.915 0.073 11.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.807 -0.153 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.328 0.002 10.355 1.00 0.00 H new ATOM 239 N ASN A 21 -4.366 -4.668 6.496 1.00 0.00 N ATOM 240 CA ASN A 21 -5.582 -4.864 5.714 1.00 0.00 C ATOM 241 C ASN A 21 -6.357 -3.557 5.579 1.00 0.00 C ATOM 242 O ASN A 21 -6.499 -2.803 6.542 1.00 0.00 O ATOM 243 CB ASN A 21 -6.466 -5.929 6.366 1.00 0.00 C ATOM 244 CG ASN A 21 -5.920 -7.330 6.173 1.00 0.00 C ATOM 245 OD1 ASN A 21 -4.836 -7.516 5.620 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.671 -8.326 6.631 1.00 0.00 N ATOM 0 H ASN A 21 -4.522 -4.292 7.431 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.294 -5.200 4.718 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.555 -5.720 7.432 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.470 -5.872 5.945 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.355 -9.291 6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.563 -8.126 7.083 1.00 0.00 H new ATOM 253 N PHE A 22 -6.858 -3.294 4.376 1.00 0.00 N ATOM 254 CA PHE A 22 -7.619 -2.078 4.114 1.00 0.00 C ATOM 255 C PHE A 22 -8.778 -2.357 3.161 1.00 0.00 C ATOM 256 O PHE A 22 -8.571 -2.645 1.982 1.00 0.00 O ATOM 257 CB PHE A 22 -6.709 -0.999 3.525 1.00 0.00 C ATOM 258 CG PHE A 22 -5.464 -0.759 4.331 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.323 -1.512 4.108 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.436 0.220 5.311 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.177 -1.294 4.848 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.292 0.443 6.055 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.161 -0.315 5.822 1.00 0.00 C ATOM 0 H PHE A 22 -6.751 -3.907 3.568 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.027 -1.723 5.061 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.427 -1.286 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.268 -0.066 3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.329 -2.278 3.347 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.318 0.816 5.496 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.294 -1.889 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.283 1.208 6.817 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.266 -0.142 6.401 1.00 0.00 H new ATOM 273 N CYS A 23 -9.997 -2.269 3.681 1.00 0.00 N ATOM 274 CA CYS A 23 -11.191 -2.513 2.879 1.00 0.00 C ATOM 275 C CYS A 23 -11.188 -1.646 1.623 1.00 0.00 C ATOM 276 O CYS A 23 -11.544 -2.106 0.538 1.00 0.00 O ATOM 277 CB CYS A 23 -12.450 -2.236 3.701 1.00 0.00 C ATOM 278 SG CYS A 23 -12.980 -3.626 4.729 1.00 0.00 S ATOM 0 H CYS A 23 -10.185 -2.030 4.655 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.187 -3.560 2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.270 -1.372 4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.261 -1.968 3.024 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.051 -3.295 5.388 1.00 0.00 H new ATOM 284 N TYR A 24 -10.785 -0.390 1.779 1.00 0.00 N ATOM 285 CA TYR A 24 -10.740 0.543 0.659 1.00 0.00 C ATOM 286 C TYR A 24 -9.301 0.812 0.232 1.00 0.00 C ATOM 287 O TYR A 24 -8.476 1.254 1.033 1.00 0.00 O ATOM 288 CB TYR A 24 -11.427 1.857 1.035 1.00 0.00 C ATOM 289 CG TYR A 24 -11.333 2.190 2.507 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.005 1.430 3.456 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.570 3.265 2.948 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.922 1.732 4.801 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.480 3.573 4.292 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.158 2.804 5.214 1.00 0.00 C ATOM 295 OH TYR A 24 -11.072 3.107 6.554 1.00 0.00 O ATOM 0 H TYR A 24 -10.485 0.006 2.670 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.270 0.091 -0.179 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.982 2.668 0.459 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.478 1.803 0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.602 0.589 3.137 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.039 3.870 2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.452 1.132 5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.882 4.411 4.618 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.494 3.889 6.676 1.00 0.00 H new ATOM 305 N ILE A 25 -9.006 0.543 -1.035 1.00 0.00 N ATOM 306 CA ILE A 25 -7.668 0.757 -1.570 1.00 0.00 C ATOM 307 C ILE A 25 -7.115 2.112 -1.141 1.00 0.00 C ATOM 308 O ILE A 25 -5.974 2.213 -0.688 1.00 0.00 O ATOM 309 CB ILE A 25 -7.656 0.675 -3.108 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.218 0.659 -3.629 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.429 1.840 -3.707 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.510 -0.660 -3.410 1.00 0.00 C ATOM 0 H ILE A 25 -9.676 0.176 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.037 -0.035 -1.167 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.142 -0.252 -3.411 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.224 0.886 -4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.653 1.451 -3.137 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.411 1.768 -4.794 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.461 1.810 -3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.969 2.779 -3.398 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.496 -0.598 -3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.472 -0.880 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.052 -1.454 -3.925 1.00 0.00 H new ATOM 324 N SER A 26 -7.931 3.151 -1.285 1.00 0.00 N ATOM 325 CA SER A 26 -7.523 4.501 -0.914 1.00 0.00 C ATOM 326 C SER A 26 -6.734 4.490 0.392 1.00 0.00 C ATOM 327 O SER A 26 -5.640 5.048 0.473 1.00 0.00 O ATOM 328 CB SER A 26 -8.748 5.406 -0.775 1.00 0.00 C ATOM 329 OG SER A 26 -9.580 5.319 -1.919 1.00 0.00 O ATOM 0 H SER A 26 -8.879 3.084 -1.656 1.00 0.00 H new ATOM 0 HA SER A 26 -6.880 4.890 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.314 5.123 0.112 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.427 6.438 -0.633 1.00 0.00 H new ATOM 0 HG SER A 26 -10.357 5.906 -1.804 1.00 0.00 H new ATOM 335 N ALA A 27 -7.297 3.851 1.412 1.00 0.00 N ATOM 336 CA ALA A 27 -6.647 3.765 2.713 1.00 0.00 C ATOM 337 C ALA A 27 -5.247 3.172 2.589 1.00 0.00 C ATOM 338 O ALA A 27 -4.267 3.768 3.037 1.00 0.00 O ATOM 339 CB ALA A 27 -7.490 2.938 3.671 1.00 0.00 C ATOM 0 H ALA A 27 -8.203 3.385 1.362 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.551 4.775 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.992 2.882 4.639 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.467 3.405 3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.616 1.932 3.270 1.00 0.00 H new ATOM 345 N LEU A 28 -5.161 1.995 1.979 1.00 0.00 N ATOM 346 CA LEU A 28 -3.881 1.320 1.797 1.00 0.00 C ATOM 347 C LEU A 28 -2.846 2.268 1.200 1.00 0.00 C ATOM 348 O LEU A 28 -1.712 2.342 1.673 1.00 0.00 O ATOM 349 CB LEU A 28 -4.050 0.098 0.893 1.00 0.00 C ATOM 350 CG LEU A 28 -2.768 -0.469 0.282 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.879 -1.063 1.363 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.097 -1.513 -0.775 1.00 0.00 C ATOM 0 H LEU A 28 -5.962 1.489 1.602 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.528 0.994 2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.534 -0.691 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.729 0.362 0.082 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.226 0.346 -0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.972 -1.462 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.615 -0.289 2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.412 -1.865 1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.173 -1.905 -1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.661 -2.327 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.693 -1.056 -1.565 1.00 0.00 H new ATOM 364 N ARG A 29 -3.244 2.992 0.159 1.00 0.00 N ATOM 365 CA ARG A 29 -2.352 3.937 -0.501 1.00 0.00 C ATOM 366 C ARG A 29 -1.809 4.959 0.493 1.00 0.00 C ATOM 367 O ARG A 29 -0.628 5.305 0.459 1.00 0.00 O ATOM 368 CB ARG A 29 -3.083 4.653 -1.638 1.00 0.00 C ATOM 369 CG ARG A 29 -3.765 3.709 -2.614 1.00 0.00 C ATOM 370 CD ARG A 29 -2.754 2.993 -3.495 1.00 0.00 C ATOM 371 NE ARG A 29 -1.893 3.930 -4.212 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.710 3.600 -4.720 1.00 0.00 C ATOM 373 NH1 ARG A 29 -0.251 2.363 -4.591 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.015 4.508 -5.360 1.00 0.00 N ATOM 0 H ARG A 29 -4.179 2.942 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.513 3.377 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.830 5.324 -1.213 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.371 5.273 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.352 2.975 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.461 4.270 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.140 2.334 -2.881 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.280 2.362 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.217 4.890 -4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.806 1.662 -4.101 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.657 2.113 -4.982 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.335 5.460 -5.463 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.923 4.254 -5.749 1.00 0.00 H new ATOM 388 N ILE A 30 -2.679 5.437 1.376 1.00 0.00 N ATOM 389 CA ILE A 30 -2.287 6.419 2.379 1.00 0.00 C ATOM 390 C ILE A 30 -1.299 5.822 3.376 1.00 0.00 C ATOM 391 O ILE A 30 -0.337 6.475 3.781 1.00 0.00 O ATOM 392 CB ILE A 30 -3.508 6.960 3.145 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.473 7.658 2.184 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.064 7.914 4.244 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.880 7.783 2.725 1.00 0.00 C ATOM 0 H ILE A 30 -3.660 5.160 1.417 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.810 7.241 1.846 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.029 6.121 3.607 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.090 8.653 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.501 7.105 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.939 8.288 4.776 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.412 7.388 4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.523 8.751 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.509 8.287 1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.282 6.790 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.865 8.362 3.648 1.00 0.00 H new ATOM 407 N HIS A 31 -1.543 4.575 3.767 1.00 0.00 N ATOM 408 CA HIS A 31 -0.673 3.887 4.715 1.00 0.00 C ATOM 409 C HIS A 31 0.695 3.613 4.097 1.00 0.00 C ATOM 410 O HIS A 31 1.727 3.859 4.720 1.00 0.00 O ATOM 411 CB HIS A 31 -1.313 2.574 5.167 1.00 0.00 C ATOM 412 CG HIS A 31 -0.319 1.537 5.588 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.234 1.493 6.851 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.220 0.499 4.907 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.072 0.474 6.927 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.081 -0.146 5.760 1.00 0.00 N ATOM 0 H HIS A 31 -2.335 4.021 3.442 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.538 4.534 5.582 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.989 2.776 5.998 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.919 2.176 4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.011 0.228 3.882 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.651 0.195 7.795 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.637 -0.970 5.530 1.00 0.00 H new ATOM 424 N GLN A 32 0.694 3.102 2.870 1.00 0.00 N ATOM 425 CA GLN A 32 1.935 2.794 2.170 1.00 0.00 C ATOM 426 C GLN A 32 2.922 3.951 2.278 1.00 0.00 C ATOM 427 O GLN A 32 4.135 3.743 2.332 1.00 0.00 O ATOM 428 CB GLN A 32 1.652 2.484 0.699 1.00 0.00 C ATOM 429 CG GLN A 32 1.026 1.118 0.475 1.00 0.00 C ATOM 430 CD GLN A 32 0.954 0.742 -0.992 1.00 0.00 C ATOM 431 OE1 GLN A 32 -0.134 1.125 -1.650 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 1.867 0.114 -1.529 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.152 2.893 2.340 1.00 0.00 H new ATOM 0 HA GLN A 32 2.380 1.917 2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.988 3.249 0.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.585 2.544 0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.604 0.365 1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.021 1.109 0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.686 -0.161 -0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.805 -0.132 -2.517 1.00 0.00 H new ATOM 441 N ARG A 33 2.396 5.171 2.308 1.00 0.00 N ATOM 442 CA ARG A 33 3.231 6.362 2.408 1.00 0.00 C ATOM 443 C ARG A 33 4.309 6.182 3.472 1.00 0.00 C ATOM 444 O ARG A 33 5.411 6.717 3.352 1.00 0.00 O ATOM 445 CB ARG A 33 2.375 7.586 2.735 1.00 0.00 C ATOM 446 CG ARG A 33 1.284 7.857 1.713 1.00 0.00 C ATOM 447 CD ARG A 33 0.644 9.220 1.928 1.00 0.00 C ATOM 448 NE ARG A 33 1.598 10.309 1.737 1.00 0.00 N ATOM 449 CZ ARG A 33 1.244 11.550 1.423 1.00 0.00 C ATOM 450 NH1 ARG A 33 -0.036 11.858 1.267 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.171 12.486 1.266 1.00 0.00 N ATOM 0 H ARG A 33 1.395 5.361 2.264 1.00 0.00 H new ATOM 0 HA ARG A 33 3.718 6.516 1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.917 7.447 3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.020 8.462 2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.704 7.806 0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.521 7.081 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.189 9.342 1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.232 9.272 2.936 1.00 0.00 H new ATOM 0 HE ARG A 33 2.591 10.105 1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.751 11.141 1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.305 12.812 1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.157 12.253 1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.898 13.439 1.025 1.00 0.00 H new ATOM 465 N VAL A 34 3.983 5.425 4.516 1.00 0.00 N ATOM 466 CA VAL A 34 4.923 5.174 5.602 1.00 0.00 C ATOM 467 C VAL A 34 6.114 4.354 5.119 1.00 0.00 C ATOM 468 O VAL A 34 7.255 4.609 5.507 1.00 0.00 O ATOM 469 CB VAL A 34 4.245 4.436 6.771 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.905 5.074 7.101 1.00 0.00 C ATOM 471 CG2 VAL A 34 4.076 2.960 6.442 1.00 0.00 C ATOM 0 H VAL A 34 3.075 4.975 4.632 1.00 0.00 H new ATOM 0 HA VAL A 34 5.272 6.146 5.950 1.00 0.00 H new ATOM 0 HB VAL A 34 4.885 4.518 7.650 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.441 4.539 7.929 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.058 6.116 7.382 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.254 5.026 6.228 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.595 2.453 7.279 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.458 2.854 5.550 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.054 2.513 6.261 1.00 0.00 H new ATOM 481 N HIS A 35 5.842 3.368 4.270 1.00 0.00 N ATOM 482 CA HIS A 35 6.892 2.510 3.733 1.00 0.00 C ATOM 483 C HIS A 35 7.816 3.297 2.808 1.00 0.00 C ATOM 484 O HIS A 35 9.023 3.060 2.772 1.00 0.00 O ATOM 485 CB HIS A 35 6.279 1.330 2.978 1.00 0.00 C ATOM 486 CG HIS A 35 5.612 0.329 3.871 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.311 -0.540 4.681 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.301 0.064 4.079 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.460 -1.298 5.348 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.233 -0.951 5.001 1.00 0.00 N ATOM 0 H HIS A 35 4.904 3.143 3.939 1.00 0.00 H new ATOM 0 HA HIS A 35 7.480 2.131 4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.550 1.707 2.261 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.060 0.830 2.405 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.327 -0.590 4.754 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.465 0.559 3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.722 -2.070 6.056 1.00 0.00 H new