USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 205 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 65:sc= -0.0154 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -2.52 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -1.62 F(o=-8.6,f=-7.7) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.53 K(o=-7.7,f=-9.5!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.988 K(o=-7.7,f=-14!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 16 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -3.24 K(o=-3.2,f=-6!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.237 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -92:sc= 1.42 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -21:sc= 0.324 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.668 -8.782 -6.144 1.00 0.00 N ATOM 128 CA LEU A 12 -3.108 -7.981 -7.281 1.00 0.00 C ATOM 129 C LEU A 12 -2.151 -6.820 -7.531 1.00 0.00 C ATOM 130 O LEU A 12 -2.001 -6.358 -8.663 1.00 0.00 O ATOM 131 CB LEU A 12 -4.522 -7.449 -7.039 1.00 0.00 C ATOM 132 CG LEU A 12 -4.956 -7.337 -5.577 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.008 -8.712 -4.929 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.015 -6.419 -4.810 1.00 0.00 C ATOM 0 HA LEU A 12 -3.114 -8.620 -8.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.601 -6.463 -7.497 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.227 -8.099 -7.558 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.957 -6.906 -5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.319 -8.613 -3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.722 -9.339 -5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.020 -9.171 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.339 -6.351 -3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.003 -6.821 -4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.028 -5.426 -5.260 1.00 0.00 H new ATOM 146 N PHE A 13 -1.505 -6.353 -6.468 1.00 0.00 N ATOM 147 CA PHE A 13 -0.561 -5.246 -6.572 1.00 0.00 C ATOM 148 C PHE A 13 0.719 -5.549 -5.800 1.00 0.00 C ATOM 149 O PHE A 13 0.689 -6.195 -4.752 1.00 0.00 O ATOM 150 CB PHE A 13 -1.195 -3.956 -6.047 1.00 0.00 C ATOM 151 CG PHE A 13 -2.621 -3.770 -6.478 1.00 0.00 C ATOM 152 CD1 PHE A 13 -2.969 -3.845 -7.817 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.615 -3.522 -5.544 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.281 -3.673 -8.217 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.928 -3.349 -5.938 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.262 -3.426 -7.276 1.00 0.00 C ATOM 0 H PHE A 13 -1.618 -6.724 -5.524 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.307 -5.115 -7.624 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.150 -3.956 -4.958 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.606 -3.105 -6.390 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.207 -4.040 -8.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.360 -3.463 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.539 -3.732 -9.264 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.692 -3.154 -5.200 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.288 -3.293 -7.586 1.00 0.00 H new ATOM 166 N LYS A 14 1.845 -5.077 -6.325 1.00 0.00 N ATOM 167 CA LYS A 14 3.138 -5.295 -5.686 1.00 0.00 C ATOM 168 C LYS A 14 3.982 -4.026 -5.719 1.00 0.00 C ATOM 169 O LYS A 14 4.090 -3.366 -6.754 1.00 0.00 O ATOM 170 CB LYS A 14 3.886 -6.436 -6.379 1.00 0.00 C ATOM 171 CG LYS A 14 4.805 -7.213 -5.452 1.00 0.00 C ATOM 172 CD LYS A 14 5.978 -7.817 -6.206 1.00 0.00 C ATOM 173 CE LYS A 14 7.027 -6.767 -6.537 1.00 0.00 C ATOM 174 NZ LYS A 14 7.943 -7.220 -7.620 1.00 0.00 N ATOM 0 H LYS A 14 1.888 -4.541 -7.192 1.00 0.00 H new ATOM 0 HA LYS A 14 2.960 -5.565 -4.645 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.160 -7.122 -6.816 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.474 -6.027 -7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.176 -6.552 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.241 -8.005 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.429 -8.607 -5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.621 -8.279 -7.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.533 -5.844 -6.841 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.607 -6.539 -5.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.643 -6.476 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.433 -8.087 -7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.393 -7.414 -8.481 1.00 0.00 H new ATOM 188 N CYS A 15 4.581 -3.689 -4.582 1.00 0.00 N ATOM 189 CA CYS A 15 5.417 -2.499 -4.480 1.00 0.00 C ATOM 190 C CYS A 15 6.868 -2.823 -4.822 1.00 0.00 C ATOM 191 O CYS A 15 7.540 -3.552 -4.094 1.00 0.00 O ATOM 192 CB CYS A 15 5.332 -1.909 -3.071 1.00 0.00 C ATOM 193 SG CYS A 15 6.385 -0.445 -2.813 1.00 0.00 S ATOM 0 H CYS A 15 4.503 -4.224 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 15 5.049 -1.764 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.296 -1.640 -2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.612 -2.677 -2.350 1.00 0.00 H new ATOM 0 HG CYS A 15 5.974 0.525 -3.575 1.00 0.00 H new ATOM 198 N ASN A 16 7.345 -2.274 -5.935 1.00 0.00 N ATOM 199 CA ASN A 16 8.716 -2.505 -6.374 1.00 0.00 C ATOM 200 C ASN A 16 9.689 -1.608 -5.614 1.00 0.00 C ATOM 201 O ASN A 16 10.637 -1.076 -6.190 1.00 0.00 O ATOM 202 CB ASN A 16 8.841 -2.252 -7.878 1.00 0.00 C ATOM 203 CG ASN A 16 7.725 -2.907 -8.669 1.00 0.00 C ATOM 204 OD1 ASN A 16 7.416 -4.082 -8.472 1.00 0.00 O ATOM 205 ND2 ASN A 16 7.116 -2.147 -9.572 1.00 0.00 N ATOM 0 H ASN A 16 6.802 -1.666 -6.549 1.00 0.00 H new ATOM 0 HA ASN A 16 8.968 -3.545 -6.164 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.833 -1.178 -8.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.801 -2.630 -8.229 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.359 -2.533 -10.136 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.405 -1.178 -9.701 1.00 0.00 H new ATOM 212 N GLU A 17 9.446 -1.447 -4.317 1.00 0.00 N ATOM 213 CA GLU A 17 10.300 -0.614 -3.479 1.00 0.00 C ATOM 214 C GLU A 17 10.616 -1.314 -2.160 1.00 0.00 C ATOM 215 O GLU A 17 11.766 -1.348 -1.721 1.00 0.00 O ATOM 216 CB GLU A 17 9.628 0.733 -3.205 1.00 0.00 C ATOM 217 CG GLU A 17 8.957 1.337 -4.427 1.00 0.00 C ATOM 218 CD GLU A 17 8.945 2.853 -4.396 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.037 3.456 -4.435 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.842 3.436 -4.334 1.00 0.00 O ATOM 0 H GLU A 17 8.666 -1.882 -3.824 1.00 0.00 H new ATOM 0 HA GLU A 17 11.234 -0.443 -4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.884 0.605 -2.418 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.374 1.432 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.475 1.000 -5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.933 0.970 -4.493 1.00 0.00 H new ATOM 227 N CYS A 18 9.587 -1.872 -1.532 1.00 0.00 N ATOM 228 CA CYS A 18 9.752 -2.571 -0.263 1.00 0.00 C ATOM 229 C CYS A 18 8.991 -3.894 -0.267 1.00 0.00 C ATOM 230 O CYS A 18 8.656 -4.433 0.788 1.00 0.00 O ATOM 231 CB CYS A 18 9.266 -1.694 0.893 1.00 0.00 C ATOM 232 SG CYS A 18 7.481 -1.335 0.855 1.00 0.00 S ATOM 0 H CYS A 18 8.629 -1.854 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 18 10.813 -2.783 -0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.506 -2.187 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.815 -0.753 0.877 1.00 0.00 H new ATOM 0 HG CYS A 18 7.119 -1.061 -0.363 1.00 0.00 H new ATOM 237 N LYS A 19 8.721 -4.411 -1.461 1.00 0.00 N ATOM 238 CA LYS A 19 8.002 -5.671 -1.604 1.00 0.00 C ATOM 239 C LYS A 19 6.838 -5.747 -0.621 1.00 0.00 C ATOM 240 O LYS A 19 6.602 -6.785 -0.002 1.00 0.00 O ATOM 241 CB LYS A 19 8.949 -6.851 -1.382 1.00 0.00 C ATOM 242 CG LYS A 19 10.244 -6.748 -2.169 1.00 0.00 C ATOM 243 CD LYS A 19 9.984 -6.654 -3.663 1.00 0.00 C ATOM 244 CE LYS A 19 11.273 -6.765 -4.462 1.00 0.00 C ATOM 245 NZ LYS A 19 11.932 -5.441 -4.638 1.00 0.00 N ATOM 0 H LYS A 19 8.990 -3.976 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 19 7.603 -5.720 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.184 -6.923 -0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.438 -7.773 -1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.802 -5.871 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.867 -7.618 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.299 -7.446 -3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.495 -5.706 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.957 -7.447 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.058 -7.197 -5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.807 -5.559 -5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.290 -4.798 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.160 -5.040 -3.706 1.00 0.00 H new ATOM 259 N LYS A 20 6.111 -4.643 -0.484 1.00 0.00 N ATOM 260 CA LYS A 20 4.970 -4.585 0.421 1.00 0.00 C ATOM 261 C LYS A 20 3.666 -4.436 -0.356 1.00 0.00 C ATOM 262 O LYS A 20 3.660 -3.967 -1.495 1.00 0.00 O ATOM 263 CB LYS A 20 5.128 -3.420 1.401 1.00 0.00 C ATOM 264 CG LYS A 20 4.131 -3.449 2.546 1.00 0.00 C ATOM 265 CD LYS A 20 4.300 -2.249 3.463 1.00 0.00 C ATOM 266 CE LYS A 20 3.940 -2.591 4.901 1.00 0.00 C ATOM 267 NZ LYS A 20 3.757 -1.370 5.733 1.00 0.00 N ATOM 0 H LYS A 20 6.292 -3.776 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 20 4.934 -5.520 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.138 -3.434 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.017 -2.482 0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.117 -3.463 2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.260 -4.367 3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.331 -1.898 3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.670 -1.431 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.023 -3.181 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.725 -3.211 5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.513 -1.646 6.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.639 -0.820 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.991 -0.790 5.335 1.00 0.00 H new ATOM 281 N THR A 21 2.562 -4.837 0.266 1.00 0.00 N ATOM 282 CA THR A 21 1.252 -4.748 -0.367 1.00 0.00 C ATOM 283 C THR A 21 0.183 -4.332 0.637 1.00 0.00 C ATOM 284 O THR A 21 0.434 -4.283 1.841 1.00 0.00 O ATOM 285 CB THR A 21 0.845 -6.089 -1.007 1.00 0.00 C ATOM 286 OG1 THR A 21 0.844 -7.124 -0.017 1.00 0.00 O ATOM 287 CG2 THR A 21 1.795 -6.461 -2.136 1.00 0.00 C ATOM 0 H THR A 21 2.549 -5.227 1.208 1.00 0.00 H new ATOM 0 HA THR A 21 1.329 -3.990 -1.147 1.00 0.00 H new ATOM 0 HB THR A 21 -0.158 -5.980 -1.419 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.583 -7.973 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.487 -7.411 -2.572 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.771 -5.686 -2.902 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.808 -6.553 -1.744 1.00 0.00 H new ATOM 295 N PHE A 22 -1.010 -4.033 0.133 1.00 0.00 N ATOM 296 CA PHE A 22 -2.118 -3.620 0.987 1.00 0.00 C ATOM 297 C PHE A 22 -3.444 -4.151 0.451 1.00 0.00 C ATOM 298 O PHE A 22 -3.709 -4.096 -0.750 1.00 0.00 O ATOM 299 CB PHE A 22 -2.170 -2.094 1.088 1.00 0.00 C ATOM 300 CG PHE A 22 -0.908 -1.486 1.630 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.199 -1.315 0.816 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.830 -1.085 2.954 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.362 -0.755 1.311 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.330 -0.524 3.455 1.00 0.00 C ATOM 305 CZ PHE A 22 1.428 -0.360 2.633 1.00 0.00 C ATOM 0 H PHE A 22 -1.234 -4.069 -0.861 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.954 -4.038 1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.369 -1.679 0.100 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.005 -1.808 1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.153 -1.623 -0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.685 -1.212 3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.218 -0.627 0.665 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.378 -0.214 4.488 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.336 0.076 3.023 1.00 0.00 H new ATOM 315 N THR A 23 -4.275 -4.667 1.352 1.00 0.00 N ATOM 316 CA THR A 23 -5.573 -5.210 0.971 1.00 0.00 C ATOM 317 C THR A 23 -6.269 -4.310 -0.043 1.00 0.00 C ATOM 318 O THR A 23 -7.005 -4.788 -0.907 1.00 0.00 O ATOM 319 CB THR A 23 -6.489 -5.388 2.197 1.00 0.00 C ATOM 320 OG1 THR A 23 -5.807 -6.128 3.215 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.773 -6.107 1.813 1.00 0.00 C ATOM 0 H THR A 23 -4.072 -4.720 2.350 1.00 0.00 H new ATOM 0 HA THR A 23 -5.388 -6.185 0.520 1.00 0.00 H new ATOM 0 HB THR A 23 -6.745 -4.400 2.578 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.395 -6.235 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.404 -6.221 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.304 -5.525 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.532 -7.090 1.409 1.00 0.00 H new ATOM 329 N GLN A 24 -6.033 -3.007 0.067 1.00 0.00 N ATOM 330 CA GLN A 24 -6.638 -2.041 -0.842 1.00 0.00 C ATOM 331 C GLN A 24 -5.572 -1.320 -1.659 1.00 0.00 C ATOM 332 O GLN A 24 -4.448 -1.122 -1.195 1.00 0.00 O ATOM 333 CB GLN A 24 -7.471 -1.025 -0.059 1.00 0.00 C ATOM 334 CG GLN A 24 -8.712 -1.623 0.586 1.00 0.00 C ATOM 335 CD GLN A 24 -8.398 -2.384 1.859 1.00 0.00 C ATOM 336 OE1 GLN A 24 -8.800 -3.536 2.022 1.00 0.00 O ATOM 337 NE2 GLN A 24 -7.678 -1.741 2.771 1.00 0.00 N ATOM 0 H GLN A 24 -5.427 -2.596 0.777 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.289 -2.584 -1.527 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.849 -0.578 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.772 -0.220 -0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.421 -0.826 0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.198 -2.293 -0.123 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.366 -0.786 2.594 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.437 -2.202 3.649 1.00 0.00 H new ATOM 346 N SER A 25 -5.930 -0.929 -2.878 1.00 0.00 N ATOM 347 CA SER A 25 -5.003 -0.233 -3.761 1.00 0.00 C ATOM 348 C SER A 25 -4.663 1.149 -3.213 1.00 0.00 C ATOM 349 O SER A 25 -3.495 1.533 -3.147 1.00 0.00 O ATOM 350 CB SER A 25 -5.600 -0.105 -5.164 1.00 0.00 C ATOM 351 OG SER A 25 -6.605 0.893 -5.201 1.00 0.00 O ATOM 0 H SER A 25 -6.856 -1.083 -3.276 1.00 0.00 H new ATOM 0 HA SER A 25 -4.085 -0.818 -3.816 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.813 0.141 -5.877 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.022 -1.062 -5.472 1.00 0.00 H new ATOM 0 HG SER A 25 -6.970 0.957 -6.108 1.00 0.00 H new ATOM 357 N SER A 26 -5.693 1.892 -2.820 1.00 0.00 N ATOM 358 CA SER A 26 -5.505 3.234 -2.280 1.00 0.00 C ATOM 359 C SER A 26 -4.398 3.247 -1.231 1.00 0.00 C ATOM 360 O SER A 26 -3.564 4.152 -1.204 1.00 0.00 O ATOM 361 CB SER A 26 -6.810 3.747 -1.668 1.00 0.00 C ATOM 362 OG SER A 26 -7.844 3.792 -2.636 1.00 0.00 O ATOM 0 H SER A 26 -6.666 1.588 -2.865 1.00 0.00 H new ATOM 0 HA SER A 26 -5.213 3.891 -3.099 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.108 3.100 -0.843 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.654 4.742 -1.252 1.00 0.00 H new ATOM 0 HG SER A 26 -8.668 4.121 -2.220 1.00 0.00 H new ATOM 368 N SER A 27 -4.398 2.237 -0.367 1.00 0.00 N ATOM 369 CA SER A 27 -3.396 2.133 0.688 1.00 0.00 C ATOM 370 C SER A 27 -1.990 2.074 0.098 1.00 0.00 C ATOM 371 O SER A 27 -1.049 2.648 0.648 1.00 0.00 O ATOM 372 CB SER A 27 -3.655 0.893 1.546 1.00 0.00 C ATOM 373 OG SER A 27 -2.936 0.958 2.765 1.00 0.00 O ATOM 0 H SER A 27 -5.080 1.479 -0.377 1.00 0.00 H new ATOM 0 HA SER A 27 -3.470 3.021 1.315 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.722 0.807 1.753 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.364 -0.002 0.995 1.00 0.00 H new ATOM 0 HG SER A 27 -2.069 0.514 2.657 1.00 0.00 H new ATOM 379 N LEU A 28 -1.856 1.376 -1.024 1.00 0.00 N ATOM 380 CA LEU A 28 -0.565 1.240 -1.690 1.00 0.00 C ATOM 381 C LEU A 28 -0.088 2.584 -2.233 1.00 0.00 C ATOM 382 O LEU A 28 1.047 2.996 -1.993 1.00 0.00 O ATOM 383 CB LEU A 28 -0.661 0.223 -2.828 1.00 0.00 C ATOM 384 CG LEU A 28 0.522 0.185 -3.796 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.818 -0.082 -3.046 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.299 -0.869 -4.870 1.00 0.00 C ATOM 0 H LEU A 28 -2.625 0.896 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 28 0.159 0.888 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.780 -0.769 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.566 0.431 -3.399 1.00 0.00 H new ATOM 0 HG LEU A 28 0.601 1.158 -4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.648 -0.105 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.985 0.709 -2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.751 -1.041 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.151 -0.882 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.193 -1.848 -4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.607 -0.634 -5.428 1.00 0.00 H new ATOM 398 N THR A 29 -0.965 3.265 -2.965 1.00 0.00 N ATOM 399 CA THR A 29 -0.634 4.563 -3.541 1.00 0.00 C ATOM 400 C THR A 29 -0.123 5.524 -2.474 1.00 0.00 C ATOM 401 O THR A 29 1.011 5.997 -2.542 1.00 0.00 O ATOM 402 CB THR A 29 -1.853 5.192 -4.242 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.452 4.242 -5.130 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.447 6.435 -5.020 1.00 0.00 C ATOM 0 H THR A 29 -1.909 2.939 -3.173 1.00 0.00 H new ATOM 0 HA THR A 29 0.152 4.392 -4.277 1.00 0.00 H new ATOM 0 HB THR A 29 -2.575 5.480 -3.478 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.227 4.649 -5.570 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.324 6.862 -5.507 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.018 7.168 -4.337 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.708 6.167 -5.775 1.00 0.00 H new ATOM 412 N VAL A 30 -0.968 5.809 -1.487 1.00 0.00 N ATOM 413 CA VAL A 30 -0.600 6.713 -0.404 1.00 0.00 C ATOM 414 C VAL A 30 0.660 6.234 0.308 1.00 0.00 C ATOM 415 O VAL A 30 1.288 6.986 1.054 1.00 0.00 O ATOM 416 CB VAL A 30 -1.739 6.848 0.625 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.869 5.574 1.446 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.503 8.051 1.525 1.00 0.00 C ATOM 0 H VAL A 30 -1.911 5.427 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.410 7.687 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.675 7.003 0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.678 5.687 2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.087 4.736 0.785 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.935 5.385 1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.317 8.131 2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.559 7.929 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.464 8.956 0.919 1.00 0.00 H new ATOM 428 N HIS A 31 1.024 4.977 0.073 1.00 0.00 N ATOM 429 CA HIS A 31 2.211 4.397 0.691 1.00 0.00 C ATOM 430 C HIS A 31 3.432 4.572 -0.207 1.00 0.00 C ATOM 431 O HIS A 31 4.559 4.679 0.277 1.00 0.00 O ATOM 432 CB HIS A 31 1.987 2.913 0.983 1.00 0.00 C ATOM 433 CG HIS A 31 3.234 2.089 0.892 1.00 0.00 C ATOM 434 ND1 HIS A 31 3.611 1.151 -0.007 1.00 0.00 N flip ATOM 435 CD2 HIS A 31 4.266 2.184 1.801 1.00 0.00 C flip ATOM 436 CE1 HIS A 31 4.852 0.701 0.370 1.00 0.00 C flip ATOM 437 NE2 HIS A 31 5.225 1.340 1.464 1.00 0.00 N flip ATOM 0 H HIS A 31 0.514 4.341 -0.540 1.00 0.00 H new ATOM 0 HA HIS A 31 2.394 4.921 1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.564 2.808 1.982 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.250 2.521 0.282 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.287 2.845 2.655 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.429 -0.053 -0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.104 1.205 1.964 1.00 0.00 H new ATOM 445 N GLN A 32 3.200 4.599 -1.515 1.00 0.00 N ATOM 446 CA GLN A 32 4.282 4.759 -2.479 1.00 0.00 C ATOM 447 C GLN A 32 4.922 6.138 -2.355 1.00 0.00 C ATOM 448 O GLN A 32 6.145 6.272 -2.410 1.00 0.00 O ATOM 449 CB GLN A 32 3.759 4.554 -3.902 1.00 0.00 C ATOM 450 CG GLN A 32 4.790 3.958 -4.848 1.00 0.00 C ATOM 451 CD GLN A 32 4.880 2.449 -4.737 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.939 1.900 -4.432 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.767 1.769 -4.985 1.00 0.00 N ATOM 0 H GLN A 32 2.273 4.512 -1.932 1.00 0.00 H new ATOM 0 HA GLN A 32 5.040 4.006 -2.265 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.887 3.901 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.424 5.512 -4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.536 4.229 -5.873 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.767 4.393 -4.636 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.911 2.265 -5.234 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.768 0.751 -4.926 1.00 0.00 H new ATOM 462 N ARG A 33 4.089 7.159 -2.187 1.00 0.00 N ATOM 463 CA ARG A 33 4.574 8.528 -2.056 1.00 0.00 C ATOM 464 C ARG A 33 5.725 8.603 -1.057 1.00 0.00 C ATOM 465 O ARG A 33 6.562 9.503 -1.127 1.00 0.00 O ATOM 466 CB ARG A 33 3.439 9.454 -1.615 1.00 0.00 C ATOM 467 CG ARG A 33 2.927 9.164 -0.213 1.00 0.00 C ATOM 468 CD ARG A 33 1.626 9.901 0.068 1.00 0.00 C ATOM 469 NE ARG A 33 0.632 9.673 -0.977 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.546 10.286 -1.016 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.875 11.159 -0.074 1.00 0.00 N ATOM 472 NH2 ARG A 33 -1.398 10.026 -2.000 1.00 0.00 N ATOM 0 H ARG A 33 3.075 7.065 -2.138 1.00 0.00 H new ATOM 0 HA ARG A 33 4.940 8.853 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.785 10.487 -1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.613 9.364 -2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.772 8.092 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.679 9.459 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.225 9.575 1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.825 10.969 0.152 1.00 0.00 H new ATOM 0 HE ARG A 33 0.854 9.007 -1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.223 11.362 0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.780 11.628 -0.107 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.148 9.355 -2.727 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.302 10.497 -2.029 1.00 0.00 H new ATOM 486 N ILE A 34 5.758 7.654 -0.128 1.00 0.00 N ATOM 487 CA ILE A 34 6.806 7.613 0.884 1.00 0.00 C ATOM 488 C ILE A 34 8.173 7.373 0.252 1.00 0.00 C ATOM 489 O ILE A 34 9.136 8.083 0.543 1.00 0.00 O ATOM 490 CB ILE A 34 6.536 6.514 1.929 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.456 6.969 2.913 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.818 6.160 2.668 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.052 6.621 2.472 1.00 0.00 C ATOM 0 H ILE A 34 5.071 6.903 -0.055 1.00 0.00 H new ATOM 0 HA ILE A 34 6.804 8.584 1.380 1.00 0.00 H new ATOM 0 HB ILE A 34 6.179 5.623 1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.646 6.514 3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.529 8.048 3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.611 5.382 3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.560 5.799 1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.202 7.045 3.175 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.339 6.973 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.842 7.098 1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.961 5.540 2.366 1.00 0.00 H new ATOM 505 N HIS A 35 8.249 6.369 -0.616 1.00 0.00 N ATOM 506 CA HIS A 35 9.498 6.037 -1.292 1.00 0.00 C ATOM 507 C HIS A 35 9.900 7.143 -2.264 1.00 0.00 C ATOM 508 O HIS A 35 11.081 7.462 -2.405 1.00 0.00 O ATOM 509 CB HIS A 35 9.361 4.710 -2.039 1.00 0.00 C ATOM 510 CG HIS A 35 8.753 3.619 -1.214 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.324 3.147 -0.051 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.615 2.906 -1.388 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.566 2.190 0.453 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.522 2.025 -0.339 1.00 0.00 N ATOM 0 H HIS A 35 7.461 5.772 -0.868 1.00 0.00 H new ATOM 0 HA HIS A 35 10.277 5.941 -0.536 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.751 4.865 -2.929 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.346 4.391 -2.380 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.196 3.484 0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.911 3.011 -2.201 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.766 1.637 1.359 1.00 0.00 H new ATOM 522 N THR A 36 8.910 7.724 -2.934 1.00 0.00 N ATOM 523 CA THR A 36 9.160 8.792 -3.894 1.00 0.00 C ATOM 524 C THR A 36 9.693 10.041 -3.201 1.00 0.00 C ATOM 525 O THR A 36 10.581 10.718 -3.717 1.00 0.00 O ATOM 526 CB THR A 36 7.883 9.156 -4.674 1.00 0.00 C ATOM 527 OG1 THR A 36 6.925 9.755 -3.794 1.00 0.00 O ATOM 528 CG2 THR A 36 7.278 7.923 -5.328 1.00 0.00 C ATOM 0 H THR A 36 7.927 7.473 -2.829 1.00 0.00 H new ATOM 0 HA THR A 36 9.910 8.420 -4.592 1.00 0.00 H new ATOM 0 HB THR A 36 8.151 9.867 -5.455 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.128 9.503 -2.869 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.377 8.205 -5.873 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.999 7.487 -6.020 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.024 7.192 -4.561 1.00 0.00 H new