USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 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 26:sc= 0.0557 USER MOD Set 1.2: A 21 ASN : amide:sc= 0 X(o=0.056,f=0.34) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -1.12 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.184 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.042 K(o=-3.6,f=-6.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.61 K(o=-3.6,f=-5.5) 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 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.609 -5.693 0.685 1.00 0.00 N ATOM 150 CA THR A 14 -3.681 -5.974 1.773 1.00 0.00 C ATOM 151 C THR A 14 -2.275 -5.492 1.434 1.00 0.00 C ATOM 152 O THR A 14 -1.765 -5.749 0.343 1.00 0.00 O ATOM 153 CB THR A 14 -3.631 -7.480 2.094 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.932 -7.943 2.473 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.641 -7.762 3.214 1.00 0.00 C ATOM 0 HA THR A 14 -4.047 -5.435 2.647 1.00 0.00 H new ATOM 0 HB THR A 14 -3.303 -8.009 1.199 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.615 -7.369 2.067 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.623 -8.832 3.423 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.646 -7.435 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.943 -7.222 4.111 1.00 0.00 H new ATOM 163 N CYS A 15 -1.652 -4.792 2.376 1.00 0.00 N ATOM 164 CA CYS A 15 -0.304 -4.274 2.179 1.00 0.00 C ATOM 165 C CYS A 15 0.722 -5.403 2.198 1.00 0.00 C ATOM 166 O CYS A 15 0.933 -6.047 3.226 1.00 0.00 O ATOM 167 CB CYS A 15 0.034 -3.246 3.260 1.00 0.00 C ATOM 168 SG CYS A 15 1.538 -2.276 2.922 1.00 0.00 S ATOM 0 H CYS A 15 -2.060 -4.570 3.284 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.268 -3.790 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.808 -2.563 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.154 -3.763 4.212 1.00 0.00 H new ATOM 0 HG CYS A 15 1.235 -1.014 2.857 1.00 0.00 H new ATOM 173 N ASP A 16 1.356 -5.638 1.055 1.00 0.00 N ATOM 174 CA ASP A 16 2.361 -6.689 0.940 1.00 0.00 C ATOM 175 C ASP A 16 3.657 -6.281 1.634 1.00 0.00 C ATOM 176 O ASP A 16 4.514 -7.119 1.911 1.00 0.00 O ATOM 177 CB ASP A 16 2.634 -7.004 -0.532 1.00 0.00 C ATOM 178 CG ASP A 16 1.379 -6.940 -1.380 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.762 -5.856 -1.445 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.015 -7.973 -1.980 1.00 0.00 O ATOM 0 H ASP A 16 1.192 -5.115 0.195 1.00 0.00 H new ATOM 0 HA ASP A 16 1.974 -7.583 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.368 -6.299 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.073 -7.998 -0.612 1.00 0.00 H new ATOM 185 N GLU A 17 3.791 -4.987 1.911 1.00 0.00 N ATOM 186 CA GLU A 17 4.984 -4.469 2.571 1.00 0.00 C ATOM 187 C GLU A 17 5.060 -4.953 4.016 1.00 0.00 C ATOM 188 O GLU A 17 6.110 -5.401 4.478 1.00 0.00 O ATOM 189 CB GLU A 17 4.990 -2.939 2.533 1.00 0.00 C ATOM 190 CG GLU A 17 4.973 -2.365 1.127 1.00 0.00 C ATOM 191 CD GLU A 17 6.363 -2.222 0.538 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.866 -3.207 -0.042 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.948 -1.125 0.658 1.00 0.00 O ATOM 0 H GLU A 17 3.090 -4.280 1.689 1.00 0.00 H new ATOM 0 HA GLU A 17 5.856 -4.843 2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.123 -2.567 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.875 -2.575 3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.374 -3.009 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.487 -1.389 1.143 1.00 0.00 H new ATOM 200 N CYS A 18 3.940 -4.859 4.725 1.00 0.00 N ATOM 201 CA CYS A 18 3.878 -5.286 6.118 1.00 0.00 C ATOM 202 C CYS A 18 2.844 -6.393 6.302 1.00 0.00 C ATOM 203 O CYS A 18 3.074 -7.357 7.030 1.00 0.00 O ATOM 204 CB CYS A 18 3.538 -4.100 7.022 1.00 0.00 C ATOM 205 SG CYS A 18 1.940 -3.311 6.644 1.00 0.00 S ATOM 0 H CYS A 18 3.063 -4.491 4.358 1.00 0.00 H new ATOM 0 HA CYS A 18 4.857 -5.677 6.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.528 -4.438 8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.328 -3.354 6.937 1.00 0.00 H new ATOM 0 HG CYS A 18 1.906 -2.981 5.387 1.00 0.00 H new ATOM 210 N GLY A 19 1.702 -6.246 5.635 1.00 0.00 N ATOM 211 CA GLY A 19 0.650 -7.240 5.738 1.00 0.00 C ATOM 212 C GLY A 19 -0.631 -6.670 6.314 1.00 0.00 C ATOM 213 O GLY A 19 -1.456 -7.403 6.860 1.00 0.00 O ATOM 0 H GLY A 19 1.488 -5.457 5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.448 -7.654 4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.992 -8.063 6.365 1.00 0.00 H new ATOM 217 N LYS A 20 -0.799 -5.357 6.194 1.00 0.00 N ATOM 218 CA LYS A 20 -1.989 -4.688 6.707 1.00 0.00 C ATOM 219 C LYS A 20 -3.180 -4.911 5.782 1.00 0.00 C ATOM 220 O LYS A 20 -3.020 -5.340 4.640 1.00 0.00 O ATOM 221 CB LYS A 20 -1.726 -3.189 6.867 1.00 0.00 C ATOM 222 CG LYS A 20 -1.127 -2.816 8.212 1.00 0.00 C ATOM 223 CD LYS A 20 -2.204 -2.598 9.261 1.00 0.00 C ATOM 224 CE LYS A 20 -1.609 -2.140 10.584 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.976 -3.266 11.326 1.00 0.00 N ATOM 0 H LYS A 20 -0.126 -4.735 5.746 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.225 -5.115 7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.053 -2.860 6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.663 -2.648 6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.451 -3.605 8.542 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.531 -1.909 8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.916 -1.854 8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.759 -3.524 9.412 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.866 -1.364 10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.391 -1.694 11.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.582 -2.914 12.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.690 -3.996 11.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.213 -3.676 10.750 1.00 0.00 H new ATOM 239 N ASN A 21 -4.376 -4.614 6.281 1.00 0.00 N ATOM 240 CA ASN A 21 -5.594 -4.781 5.498 1.00 0.00 C ATOM 241 C ASN A 21 -6.337 -3.455 5.358 1.00 0.00 C ATOM 242 O ASN A 21 -6.372 -2.650 6.288 1.00 0.00 O ATOM 243 CB ASN A 21 -6.506 -5.822 6.151 1.00 0.00 C ATOM 244 CG ASN A 21 -5.969 -7.233 6.005 1.00 0.00 C ATOM 245 OD1 ASN A 21 -5.079 -7.650 6.746 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.510 -7.975 5.046 1.00 0.00 N ATOM 0 H ASN A 21 -4.527 -4.256 7.224 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.312 -5.127 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.621 -5.588 7.209 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.498 -5.765 5.702 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.190 -8.932 4.900 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.246 -7.588 4.455 1.00 0.00 H new ATOM 253 N PHE A 22 -6.930 -3.237 4.189 1.00 0.00 N ATOM 254 CA PHE A 22 -7.671 -2.009 3.925 1.00 0.00 C ATOM 255 C PHE A 22 -8.849 -2.274 2.992 1.00 0.00 C ATOM 256 O PHE A 22 -8.663 -2.583 1.814 1.00 0.00 O ATOM 257 CB PHE A 22 -6.749 -0.952 3.314 1.00 0.00 C ATOM 258 CG PHE A 22 -5.505 -0.704 4.118 1.00 0.00 C ATOM 259 CD1 PHE A 22 -5.494 0.246 5.127 1.00 0.00 C ATOM 260 CD2 PHE A 22 -4.347 -1.421 3.865 1.00 0.00 C ATOM 261 CE1 PHE A 22 -4.351 0.476 5.869 1.00 0.00 C ATOM 262 CE2 PHE A 22 -3.201 -1.196 4.605 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.203 -0.245 5.607 1.00 0.00 C ATOM 0 H PHE A 22 -6.912 -3.895 3.409 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.058 -1.638 4.874 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.466 -1.266 2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.299 -0.016 3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.389 0.813 5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.339 -2.164 3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.356 1.219 6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.305 -1.763 4.400 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.308 -0.066 6.184 1.00 0.00 H new ATOM 273 N CYS A 23 -10.059 -2.152 3.526 1.00 0.00 N ATOM 274 CA CYS A 23 -11.267 -2.380 2.742 1.00 0.00 C ATOM 275 C CYS A 23 -11.218 -1.604 1.430 1.00 0.00 C ATOM 276 O CYS A 23 -11.557 -2.133 0.371 1.00 0.00 O ATOM 277 CB CYS A 23 -12.504 -1.973 3.543 1.00 0.00 C ATOM 278 SG CYS A 23 -14.008 -2.867 3.085 1.00 0.00 S ATOM 0 H CYS A 23 -10.229 -1.896 4.499 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.326 -3.444 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.307 -2.135 4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.674 -0.905 3.410 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.999 -2.455 3.819 1.00 0.00 H new ATOM 284 N TYR A 24 -10.796 -0.347 1.507 1.00 0.00 N ATOM 285 CA TYR A 24 -10.707 0.504 0.327 1.00 0.00 C ATOM 286 C TYR A 24 -9.252 0.776 -0.040 1.00 0.00 C ATOM 287 O TYR A 24 -8.452 1.180 0.805 1.00 0.00 O ATOM 288 CB TYR A 24 -11.440 1.825 0.568 1.00 0.00 C ATOM 289 CG TYR A 24 -11.437 2.264 2.014 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.292 1.679 2.941 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.578 3.263 2.455 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.292 2.078 4.263 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.571 3.667 3.777 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.430 3.072 4.676 1.00 0.00 C ATOM 295 OH TYR A 24 -11.427 3.471 5.993 1.00 0.00 O ATOM 0 H TYR A 24 -10.510 0.105 2.375 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.180 -0.020 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.978 2.603 -0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.471 1.726 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.968 0.899 2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.904 3.732 1.753 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.964 1.614 4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.896 4.444 4.104 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.761 4.179 6.119 1.00 0.00 H new ATOM 305 N ILE A 25 -8.915 0.553 -1.306 1.00 0.00 N ATOM 306 CA ILE A 25 -7.557 0.775 -1.786 1.00 0.00 C ATOM 307 C ILE A 25 -7.021 2.123 -1.314 1.00 0.00 C ATOM 308 O ILE A 25 -5.909 2.213 -0.795 1.00 0.00 O ATOM 309 CB ILE A 25 -7.487 0.718 -3.323 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.029 0.678 -3.787 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.210 1.910 -3.931 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.325 -0.619 -3.455 1.00 0.00 C ATOM 0 H ILE A 25 -9.564 0.219 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.941 -0.024 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.982 -0.192 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.995 0.835 -4.865 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.487 1.504 -3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.152 1.855 -5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.255 1.897 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.742 2.833 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.296 -0.577 -3.813 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.328 -0.768 -2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.843 -1.448 -3.937 1.00 0.00 H new ATOM 324 N SER A 26 -7.822 3.168 -1.495 1.00 0.00 N ATOM 325 CA SER A 26 -7.427 4.512 -1.090 1.00 0.00 C ATOM 326 C SER A 26 -6.717 4.486 0.260 1.00 0.00 C ATOM 327 O SER A 26 -5.647 5.072 0.422 1.00 0.00 O ATOM 328 CB SER A 26 -8.653 5.426 -1.016 1.00 0.00 C ATOM 329 OG SER A 26 -8.369 6.601 -0.278 1.00 0.00 O ATOM 0 H SER A 26 -8.748 3.110 -1.919 1.00 0.00 H new ATOM 0 HA SER A 26 -6.736 4.902 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.972 5.694 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.481 4.892 -0.551 1.00 0.00 H new ATOM 0 HG SER A 26 -9.167 7.169 -0.247 1.00 0.00 H new ATOM 335 N ALA A 27 -7.321 3.802 1.226 1.00 0.00 N ATOM 336 CA ALA A 27 -6.746 3.697 2.561 1.00 0.00 C ATOM 337 C ALA A 27 -5.346 3.094 2.511 1.00 0.00 C ATOM 338 O ALA A 27 -4.390 3.673 3.028 1.00 0.00 O ATOM 339 CB ALA A 27 -7.649 2.866 3.461 1.00 0.00 C ATOM 0 H ALA A 27 -8.208 3.312 1.109 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.665 4.702 2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.207 2.796 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.628 3.340 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.760 1.866 3.042 1.00 0.00 H new ATOM 345 N LEU A 28 -5.232 1.928 1.885 1.00 0.00 N ATOM 346 CA LEU A 28 -3.948 1.245 1.767 1.00 0.00 C ATOM 347 C LEU A 28 -2.875 2.191 1.237 1.00 0.00 C ATOM 348 O LEU A 28 -1.775 2.265 1.784 1.00 0.00 O ATOM 349 CB LEU A 28 -4.076 0.032 0.844 1.00 0.00 C ATOM 350 CG LEU A 28 -2.771 -0.503 0.254 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.820 -0.931 1.361 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.049 -1.662 -0.692 1.00 0.00 C ATOM 0 H LEU A 28 -6.013 1.436 1.451 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.651 0.908 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.557 -0.773 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.742 0.295 0.022 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.297 0.297 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.897 -1.309 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.595 -0.076 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.286 -1.715 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.109 -2.030 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.546 -2.465 -0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.691 -1.322 -1.504 1.00 0.00 H new ATOM 364 N ARG A 29 -3.204 2.913 0.171 1.00 0.00 N ATOM 365 CA ARG A 29 -2.269 3.855 -0.432 1.00 0.00 C ATOM 366 C ARG A 29 -1.770 4.861 0.601 1.00 0.00 C ATOM 367 O ARG A 29 -0.580 5.174 0.652 1.00 0.00 O ATOM 368 CB ARG A 29 -2.933 4.590 -1.597 1.00 0.00 C ATOM 369 CG ARG A 29 -3.575 3.663 -2.616 1.00 0.00 C ATOM 370 CD ARG A 29 -2.530 2.869 -3.383 1.00 0.00 C ATOM 371 NE ARG A 29 -1.552 3.736 -4.034 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.764 4.339 -5.199 1.00 0.00 C ATOM 373 NH1 ARG A 29 -2.913 4.168 -5.837 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.825 5.114 -5.727 1.00 0.00 N ATOM 0 H ARG A 29 -4.111 2.864 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.415 3.291 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.693 5.265 -1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.187 5.207 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.254 2.978 -2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.174 4.247 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.016 2.192 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.023 2.251 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.657 3.887 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.637 3.573 -5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.074 4.632 -6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.060 5.247 -5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.989 5.576 -6.621 1.00 0.00 H new ATOM 388 N ILE A 30 -2.687 5.365 1.420 1.00 0.00 N ATOM 389 CA ILE A 30 -2.339 6.335 2.451 1.00 0.00 C ATOM 390 C ILE A 30 -1.358 5.742 3.456 1.00 0.00 C ATOM 391 O ILE A 30 -0.407 6.403 3.875 1.00 0.00 O ATOM 392 CB ILE A 30 -3.589 6.831 3.202 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.553 7.520 2.234 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.192 7.776 4.326 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.955 7.669 2.781 1.00 0.00 C ATOM 0 H ILE A 30 -3.676 5.118 1.390 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.870 7.179 1.945 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.097 5.971 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.162 8.507 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.593 6.950 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.086 8.118 4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.541 7.254 5.027 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.664 8.634 3.910 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.583 8.165 2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.365 6.684 3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.928 8.265 3.693 1.00 0.00 H new ATOM 407 N HIS A 31 -1.594 4.491 3.837 1.00 0.00 N ATOM 408 CA HIS A 31 -0.729 3.806 4.791 1.00 0.00 C ATOM 409 C HIS A 31 0.656 3.570 4.197 1.00 0.00 C ATOM 410 O HIS A 31 1.671 3.823 4.845 1.00 0.00 O ATOM 411 CB HIS A 31 -1.351 2.474 5.212 1.00 0.00 C ATOM 412 CG HIS A 31 -0.348 1.471 5.693 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.174 1.481 6.969 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.226 0.420 5.062 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.028 0.482 7.101 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.077 -0.178 5.958 1.00 0.00 N ATOM 0 H HIS A 31 -2.377 3.931 3.500 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.624 4.442 5.670 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.079 2.656 6.003 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.897 2.054 4.367 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.048 0.110 4.043 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.591 0.245 7.992 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.653 -0.999 5.771 1.00 0.00 H new ATOM 424 N GLN A 32 0.689 3.082 2.961 1.00 0.00 N ATOM 425 CA GLN A 32 1.949 2.810 2.280 1.00 0.00 C ATOM 426 C GLN A 32 2.942 3.947 2.498 1.00 0.00 C ATOM 427 O GLN A 32 4.150 3.723 2.575 1.00 0.00 O ATOM 428 CB GLN A 32 1.711 2.605 0.783 1.00 0.00 C ATOM 429 CG GLN A 32 1.103 1.254 0.443 1.00 0.00 C ATOM 430 CD GLN A 32 1.312 0.868 -1.008 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.563 1.501 -1.903 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.138 0.011 -1.321 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.143 2.867 2.411 1.00 0.00 H new ATOM 0 HA GLN A 32 2.371 1.898 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.053 3.393 0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.659 2.711 0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.542 0.490 1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.035 1.276 0.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.692 -0.450 -0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.268 -0.238 -2.302 1.00 0.00 H new ATOM 441 N ARG A 33 2.425 5.167 2.598 1.00 0.00 N ATOM 442 CA ARG A 33 3.266 6.339 2.805 1.00 0.00 C ATOM 443 C ARG A 33 4.343 6.057 3.849 1.00 0.00 C ATOM 444 O ARG A 33 5.485 6.495 3.712 1.00 0.00 O ATOM 445 CB ARG A 33 2.415 7.533 3.244 1.00 0.00 C ATOM 446 CG ARG A 33 1.418 7.989 2.191 1.00 0.00 C ATOM 447 CD ARG A 33 0.799 9.329 2.555 1.00 0.00 C ATOM 448 NE ARG A 33 1.651 10.450 2.165 1.00 0.00 N ATOM 449 CZ ARG A 33 1.386 11.715 2.469 1.00 0.00 C ATOM 450 NH1 ARG A 33 0.298 12.020 3.164 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.209 12.679 2.078 1.00 0.00 N ATOM 0 H ARG A 33 1.427 5.369 2.539 1.00 0.00 H new ATOM 0 HA ARG A 33 3.754 6.577 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.875 7.269 4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.073 8.365 3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.917 8.068 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.632 7.241 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.171 9.424 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.621 9.366 3.630 1.00 0.00 H new ATOM 0 HE ARG A 33 2.496 10.250 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.338 11.282 3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.097 12.993 3.396 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.046 12.449 1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.004 13.650 2.312 1.00 0.00 H new ATOM 465 N VAL A 34 3.970 5.324 4.894 1.00 0.00 N ATOM 466 CA VAL A 34 4.903 4.984 5.961 1.00 0.00 C ATOM 467 C VAL A 34 6.086 4.187 5.423 1.00 0.00 C ATOM 468 O VAL A 34 7.225 4.380 5.850 1.00 0.00 O ATOM 469 CB VAL A 34 4.213 4.170 7.071 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.923 4.848 7.506 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.946 2.748 6.602 1.00 0.00 C ATOM 0 H VAL A 34 3.028 4.955 5.024 1.00 0.00 H new ATOM 0 HA VAL A 34 5.262 5.924 6.379 1.00 0.00 H new ATOM 0 HB VAL A 34 4.880 4.124 7.932 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.449 4.259 8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.146 5.845 7.885 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.248 4.927 6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.458 2.187 7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.299 2.770 5.725 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.889 2.266 6.345 1.00 0.00 H new ATOM 481 N HIS A 35 5.810 3.290 4.481 1.00 0.00 N ATOM 482 CA HIS A 35 6.852 2.464 3.882 1.00 0.00 C ATOM 483 C HIS A 35 7.759 3.300 2.984 1.00 0.00 C ATOM 484 O HIS A 35 8.972 3.091 2.945 1.00 0.00 O ATOM 485 CB HIS A 35 6.228 1.324 3.077 1.00 0.00 C ATOM 486 CG HIS A 35 5.612 0.256 3.928 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.355 -0.677 4.620 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.315 -0.022 4.198 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.541 -1.484 5.277 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.298 -1.107 5.039 1.00 0.00 N ATOM 0 H HIS A 35 4.873 3.117 4.116 1.00 0.00 H new ATOM 0 HA HIS A 35 7.455 2.043 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.466 1.733 2.414 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.994 0.876 2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.454 0.511 3.822 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.841 -2.312 5.903 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.461 -1.550 5.418 1.00 0.00 H new