USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=12 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= -0.697 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.216 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.48! K(o=-5.2!,f=-7.7) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.09 K(o=-5.2,f=-5.9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.742 K(o=-5.2,f=-10!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0147 K(o=-0.015,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00204) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.663 (180deg=-1.23) 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= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 107:sc= 0.19 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -26:sc= 0.618 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.649 -8.600 -6.155 1.00 0.00 N ATOM 128 CA LEU A 12 -3.016 -7.851 -7.351 1.00 0.00 C ATOM 129 C LEU A 12 -2.066 -6.678 -7.573 1.00 0.00 C ATOM 130 O LEU A 12 -1.988 -6.127 -8.671 1.00 0.00 O ATOM 131 CB LEU A 12 -4.454 -7.343 -7.238 1.00 0.00 C ATOM 132 CG LEU A 12 -5.064 -7.362 -5.835 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.248 -8.793 -5.353 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.194 -6.578 -4.865 1.00 0.00 C ATOM 0 HA LEU A 12 -2.941 -8.522 -8.207 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.487 -6.320 -7.613 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.083 -7.944 -7.894 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.044 -6.886 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.683 -8.787 -4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.912 -9.324 -6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.281 -9.295 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.643 -6.602 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.200 -7.025 -4.825 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.114 -5.544 -5.202 1.00 0.00 H new ATOM 146 N PHE A 13 -1.344 -6.302 -6.522 1.00 0.00 N ATOM 147 CA PHE A 13 -0.398 -5.195 -6.602 1.00 0.00 C ATOM 148 C PHE A 13 0.932 -5.569 -5.955 1.00 0.00 C ATOM 149 O PHE A 13 0.971 -6.301 -4.966 1.00 0.00 O ATOM 150 CB PHE A 13 -0.977 -3.952 -5.922 1.00 0.00 C ATOM 151 CG PHE A 13 -2.070 -3.291 -6.712 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.244 -3.969 -6.998 1.00 0.00 C ATOM 153 CD2 PHE A 13 -1.923 -1.991 -7.170 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.252 -3.364 -7.724 1.00 0.00 C ATOM 155 CE2 PHE A 13 -2.928 -1.381 -7.897 1.00 0.00 C ATOM 156 CZ PHE A 13 -4.093 -2.068 -8.175 1.00 0.00 C ATOM 0 H PHE A 13 -1.396 -6.747 -5.606 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.221 -4.976 -7.655 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.365 -4.231 -4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.175 -3.233 -5.754 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.373 -4.983 -6.649 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.014 -1.449 -6.957 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.163 -3.903 -7.939 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.802 -0.367 -8.248 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.879 -1.593 -8.744 1.00 0.00 H new ATOM 166 N LYS A 14 2.022 -5.062 -6.522 1.00 0.00 N ATOM 167 CA LYS A 14 3.355 -5.340 -6.003 1.00 0.00 C ATOM 168 C LYS A 14 4.208 -4.075 -5.986 1.00 0.00 C ATOM 169 O LYS A 14 4.478 -3.483 -7.030 1.00 0.00 O ATOM 170 CB LYS A 14 4.039 -6.418 -6.847 1.00 0.00 C ATOM 171 CG LYS A 14 5.549 -6.266 -6.920 1.00 0.00 C ATOM 172 CD LYS A 14 6.238 -7.613 -7.064 1.00 0.00 C ATOM 173 CE LYS A 14 6.577 -8.212 -5.707 1.00 0.00 C ATOM 174 NZ LYS A 14 6.882 -9.667 -5.805 1.00 0.00 N ATOM 0 H LYS A 14 2.007 -4.456 -7.342 1.00 0.00 H new ATOM 0 HA LYS A 14 3.251 -5.700 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.800 -7.398 -6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.630 -6.391 -7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.811 -5.630 -7.765 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.909 -5.766 -6.021 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.591 -8.297 -7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.150 -7.496 -7.650 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.434 -7.689 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.741 -8.061 -5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.108 -10.039 -4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.055 -10.170 -6.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.696 -9.809 -6.437 1.00 0.00 H new ATOM 188 N CYS A 15 4.630 -3.668 -4.793 1.00 0.00 N ATOM 189 CA CYS A 15 5.453 -2.474 -4.640 1.00 0.00 C ATOM 190 C CYS A 15 6.920 -2.786 -4.917 1.00 0.00 C ATOM 191 O CYS A 15 7.587 -3.443 -4.118 1.00 0.00 O ATOM 192 CB CYS A 15 5.299 -1.901 -3.229 1.00 0.00 C ATOM 193 SG CYS A 15 6.442 -0.533 -2.854 1.00 0.00 S ATOM 0 H CYS A 15 4.416 -4.147 -3.919 1.00 0.00 H new ATOM 0 HA CYS A 15 5.114 -1.734 -5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.275 -1.550 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.456 -2.700 -2.505 1.00 0.00 H new ATOM 0 HG CYS A 15 6.168 0.483 -3.618 1.00 0.00 H new ATOM 198 N ASN A 16 7.416 -2.310 -6.054 1.00 0.00 N ATOM 199 CA ASN A 16 8.805 -2.538 -6.437 1.00 0.00 C ATOM 200 C ASN A 16 9.737 -1.581 -5.700 1.00 0.00 C ATOM 201 O ASN A 16 10.643 -1.000 -6.295 1.00 0.00 O ATOM 202 CB ASN A 16 8.973 -2.368 -7.949 1.00 0.00 C ATOM 203 CG ASN A 16 10.124 -3.189 -8.498 1.00 0.00 C ATOM 204 OD1 ASN A 16 10.982 -3.655 -7.749 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.146 -3.370 -9.814 1.00 0.00 N ATOM 0 H ASN A 16 6.877 -1.764 -6.726 1.00 0.00 H new ATOM 0 HA ASN A 16 9.069 -3.559 -6.161 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.050 -2.661 -8.450 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.140 -1.315 -8.177 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.895 -3.914 -10.242 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.413 -2.965 -10.397 1.00 0.00 H new ATOM 212 N GLU A 17 9.507 -1.424 -4.400 1.00 0.00 N ATOM 213 CA GLU A 17 10.326 -0.538 -3.581 1.00 0.00 C ATOM 214 C GLU A 17 10.713 -1.213 -2.269 1.00 0.00 C ATOM 215 O GLU A 17 11.882 -1.220 -1.882 1.00 0.00 O ATOM 216 CB GLU A 17 9.577 0.765 -3.295 1.00 0.00 C ATOM 217 CG GLU A 17 8.864 1.336 -4.509 1.00 0.00 C ATOM 218 CD GLU A 17 8.766 2.849 -4.471 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.824 3.513 -4.477 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.632 3.369 -4.434 1.00 0.00 O ATOM 0 H GLU A 17 8.761 -1.899 -3.892 1.00 0.00 H new ATOM 0 HA GLU A 17 11.237 -0.311 -4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.847 0.589 -2.505 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.283 1.505 -2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.393 1.033 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.862 0.912 -4.569 1.00 0.00 H new ATOM 227 N CYS A 18 9.724 -1.780 -1.587 1.00 0.00 N ATOM 228 CA CYS A 18 9.958 -2.458 -0.318 1.00 0.00 C ATOM 229 C CYS A 18 9.299 -3.834 -0.305 1.00 0.00 C ATOM 230 O CYS A 18 9.381 -4.565 0.682 1.00 0.00 O ATOM 231 CB CYS A 18 9.424 -1.613 0.841 1.00 0.00 C ATOM 232 SG CYS A 18 7.616 -1.389 0.825 1.00 0.00 S ATOM 0 H CYS A 18 8.751 -1.783 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 18 11.033 -2.590 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.713 -2.081 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.901 -0.633 0.813 1.00 0.00 H new ATOM 0 HG CYS A 18 7.227 -1.085 -0.378 1.00 0.00 H new ATOM 237 N LYS A 19 8.646 -4.180 -1.409 1.00 0.00 N ATOM 238 CA LYS A 19 7.973 -5.469 -1.528 1.00 0.00 C ATOM 239 C LYS A 19 6.846 -5.590 -0.507 1.00 0.00 C ATOM 240 O LYS A 19 6.791 -6.552 0.261 1.00 0.00 O ATOM 241 CB LYS A 19 8.975 -6.610 -1.336 1.00 0.00 C ATOM 242 CG LYS A 19 10.219 -6.477 -2.197 1.00 0.00 C ATOM 243 CD LYS A 19 9.886 -6.567 -3.677 1.00 0.00 C ATOM 244 CE LYS A 19 11.127 -6.840 -4.512 1.00 0.00 C ATOM 245 NZ LYS A 19 11.526 -8.274 -4.459 1.00 0.00 N ATOM 0 H LYS A 19 8.568 -3.586 -2.235 1.00 0.00 H new ATOM 0 HA LYS A 19 7.543 -5.536 -2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.271 -6.650 -0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.484 -7.556 -1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.705 -5.524 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.929 -7.261 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.156 -7.360 -3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.424 -5.636 -4.004 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.939 -6.553 -5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.949 -6.221 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.356 -8.426 -5.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.763 -8.533 -3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.739 -8.866 -4.793 1.00 0.00 H new ATOM 259 N LYS A 20 5.949 -4.611 -0.503 1.00 0.00 N ATOM 260 CA LYS A 20 4.821 -4.609 0.421 1.00 0.00 C ATOM 261 C LYS A 20 3.499 -4.508 -0.333 1.00 0.00 C ATOM 262 O LYS A 20 3.452 -4.018 -1.462 1.00 0.00 O ATOM 263 CB LYS A 20 4.947 -3.447 1.409 1.00 0.00 C ATOM 264 CG LYS A 20 3.790 -3.353 2.389 1.00 0.00 C ATOM 265 CD LYS A 20 4.194 -2.625 3.660 1.00 0.00 C ATOM 266 CE LYS A 20 4.741 -3.587 4.704 1.00 0.00 C ATOM 267 NZ LYS A 20 6.112 -4.056 4.360 1.00 0.00 N ATOM 0 H LYS A 20 5.981 -3.807 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 20 4.833 -5.550 0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.877 -3.555 1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.017 -2.513 0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.956 -2.832 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.440 -4.355 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.948 -1.873 3.426 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.332 -2.096 4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.758 -3.096 5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.075 -4.445 4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.598 -4.371 5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.050 -4.848 3.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.647 -3.277 3.927 1.00 0.00 H new ATOM 281 N THR A 21 2.426 -4.972 0.298 1.00 0.00 N ATOM 282 CA THR A 21 1.103 -4.934 -0.313 1.00 0.00 C ATOM 283 C THR A 21 0.062 -4.398 0.663 1.00 0.00 C ATOM 284 O THR A 21 0.320 -4.284 1.861 1.00 0.00 O ATOM 285 CB THR A 21 0.667 -6.329 -0.796 1.00 0.00 C ATOM 286 OG1 THR A 21 0.807 -7.281 0.264 1.00 0.00 O ATOM 287 CG2 THR A 21 1.494 -6.771 -1.994 1.00 0.00 C ATOM 0 H THR A 21 2.447 -5.379 1.233 1.00 0.00 H new ATOM 0 HA THR A 21 1.170 -4.266 -1.171 1.00 0.00 H new ATOM 0 HB THR A 21 -0.379 -6.273 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.526 -8.165 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.167 -7.759 -2.317 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.361 -6.060 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.547 -6.810 -1.715 1.00 0.00 H new ATOM 295 N PHE A 22 -1.116 -4.070 0.143 1.00 0.00 N ATOM 296 CA PHE A 22 -2.197 -3.545 0.969 1.00 0.00 C ATOM 297 C PHE A 22 -3.548 -4.076 0.499 1.00 0.00 C ATOM 298 O PHE A 22 -3.865 -4.035 -0.691 1.00 0.00 O ATOM 299 CB PHE A 22 -2.198 -2.015 0.934 1.00 0.00 C ATOM 300 CG PHE A 22 -0.908 -1.405 1.401 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.234 -1.483 0.619 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.836 -0.753 2.622 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.423 -0.921 1.046 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.350 -0.190 3.053 1.00 0.00 C ATOM 305 CZ PHE A 22 1.481 -0.275 2.265 1.00 0.00 C ATOM 0 H PHE A 22 -1.346 -4.158 -0.847 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.032 -3.878 1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.400 -1.683 -0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.012 -1.646 1.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.195 -1.988 -0.335 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.717 -0.684 3.243 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.305 -0.987 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.393 0.316 4.006 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.409 0.163 2.602 1.00 0.00 H new ATOM 315 N THR A 23 -4.342 -4.576 1.441 1.00 0.00 N ATOM 316 CA THR A 23 -5.657 -5.117 1.124 1.00 0.00 C ATOM 317 C THR A 23 -6.306 -4.351 -0.022 1.00 0.00 C ATOM 318 O THR A 23 -7.001 -4.932 -0.854 1.00 0.00 O ATOM 319 CB THR A 23 -6.591 -5.075 2.348 1.00 0.00 C ATOM 320 OG1 THR A 23 -6.014 -5.814 3.431 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.957 -5.651 2.007 1.00 0.00 C ATOM 0 H THR A 23 -4.096 -4.617 2.430 1.00 0.00 H new ATOM 0 HA THR A 23 -5.508 -6.154 0.825 1.00 0.00 H new ATOM 0 HB THR A 23 -6.717 -4.034 2.645 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.613 -5.781 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.599 -5.611 2.887 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.407 -5.069 1.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.845 -6.687 1.687 1.00 0.00 H new ATOM 329 N GLN A 24 -6.073 -3.043 -0.060 1.00 0.00 N ATOM 330 CA GLN A 24 -6.635 -2.197 -1.106 1.00 0.00 C ATOM 331 C GLN A 24 -5.535 -1.452 -1.855 1.00 0.00 C ATOM 332 O GLN A 24 -4.412 -1.330 -1.366 1.00 0.00 O ATOM 333 CB GLN A 24 -7.625 -1.197 -0.505 1.00 0.00 C ATOM 334 CG GLN A 24 -9.034 -1.749 -0.359 1.00 0.00 C ATOM 335 CD GLN A 24 -9.785 -1.131 0.804 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.882 0.091 0.916 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.323 -1.975 1.677 1.00 0.00 N ATOM 0 H GLN A 24 -5.499 -2.546 0.621 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.160 -2.839 -1.813 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.263 -0.884 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.656 -0.307 -1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.588 -1.570 -1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.985 -2.829 -0.222 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.218 -2.981 1.545 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.841 -1.617 2.479 1.00 0.00 H new ATOM 346 N SER A 25 -5.865 -0.958 -3.044 1.00 0.00 N ATOM 347 CA SER A 25 -4.903 -0.230 -3.862 1.00 0.00 C ATOM 348 C SER A 25 -4.615 1.146 -3.268 1.00 0.00 C ATOM 349 O SER A 25 -3.459 1.541 -3.123 1.00 0.00 O ATOM 350 CB SER A 25 -5.428 -0.080 -5.292 1.00 0.00 C ATOM 351 OG SER A 25 -4.698 0.905 -6.003 1.00 0.00 O ATOM 0 H SER A 25 -6.791 -1.049 -3.462 1.00 0.00 H new ATOM 0 HA SER A 25 -3.974 -0.800 -3.880 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.356 -1.036 -5.811 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.483 0.191 -5.269 1.00 0.00 H new ATOM 0 HG SER A 25 -4.115 0.470 -6.659 1.00 0.00 H new ATOM 357 N SER A 26 -5.676 1.869 -2.926 1.00 0.00 N ATOM 358 CA SER A 26 -5.539 3.202 -2.350 1.00 0.00 C ATOM 359 C SER A 26 -4.511 3.204 -1.223 1.00 0.00 C ATOM 360 O SER A 26 -3.670 4.099 -1.136 1.00 0.00 O ATOM 361 CB SER A 26 -6.889 3.696 -1.826 1.00 0.00 C ATOM 362 OG SER A 26 -6.759 4.956 -1.191 1.00 0.00 O ATOM 0 H SER A 26 -6.640 1.555 -3.038 1.00 0.00 H new ATOM 0 HA SER A 26 -5.194 3.876 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.597 3.772 -2.651 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.297 2.971 -1.122 1.00 0.00 H new ATOM 0 HG SER A 26 -7.635 5.251 -0.866 1.00 0.00 H new ATOM 368 N SER A 27 -4.585 2.195 -0.361 1.00 0.00 N ATOM 369 CA SER A 27 -3.665 2.081 0.764 1.00 0.00 C ATOM 370 C SER A 27 -2.220 2.007 0.278 1.00 0.00 C ATOM 371 O SER A 27 -1.310 2.534 0.919 1.00 0.00 O ATOM 372 CB SER A 27 -3.998 0.843 1.599 1.00 0.00 C ATOM 373 OG SER A 27 -5.116 1.079 2.437 1.00 0.00 O ATOM 0 H SER A 27 -5.273 1.444 -0.420 1.00 0.00 H new ATOM 0 HA SER A 27 -3.777 2.970 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.205 0.001 0.939 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.136 0.567 2.206 1.00 0.00 H new ATOM 0 HG SER A 27 -5.310 0.272 2.959 1.00 0.00 H new ATOM 379 N LEU A 28 -2.018 1.349 -0.858 1.00 0.00 N ATOM 380 CA LEU A 28 -0.684 1.205 -1.431 1.00 0.00 C ATOM 381 C LEU A 28 -0.225 2.509 -2.077 1.00 0.00 C ATOM 382 O LEU A 28 0.906 2.951 -1.873 1.00 0.00 O ATOM 383 CB LEU A 28 -0.672 0.078 -2.466 1.00 0.00 C ATOM 384 CG LEU A 28 0.516 0.064 -3.429 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.815 -0.161 -2.671 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.327 -1.005 -4.495 1.00 0.00 C ATOM 0 H LEU A 28 -2.760 0.907 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 0.007 0.958 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.696 -0.875 -1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.589 0.140 -3.052 1.00 0.00 H new ATOM 0 HG LEU A 28 0.570 1.035 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.649 -0.168 -3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.957 0.641 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.771 -1.117 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.182 -1.000 -5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.246 -1.983 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.583 -0.799 -5.059 1.00 0.00 H new ATOM 398 N THR A 29 -1.111 3.122 -2.855 1.00 0.00 N ATOM 399 CA THR A 29 -0.798 4.376 -3.529 1.00 0.00 C ATOM 400 C THR A 29 -0.139 5.364 -2.574 1.00 0.00 C ATOM 401 O THR A 29 0.990 5.801 -2.798 1.00 0.00 O ATOM 402 CB THR A 29 -2.061 5.023 -4.127 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.648 4.147 -5.096 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.730 6.357 -4.777 1.00 0.00 C ATOM 0 H THR A 29 -2.052 2.770 -3.034 1.00 0.00 H new ATOM 0 HA THR A 29 -0.105 4.136 -4.335 1.00 0.00 H new ATOM 0 HB THR A 29 -2.771 5.198 -3.318 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.452 4.565 -5.470 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.638 6.795 -5.192 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.311 7.031 -4.030 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.004 6.203 -5.575 1.00 0.00 H new ATOM 412 N VAL A 30 -0.849 5.712 -1.506 1.00 0.00 N ATOM 413 CA VAL A 30 -0.332 6.647 -0.514 1.00 0.00 C ATOM 414 C VAL A 30 0.981 6.149 0.079 1.00 0.00 C ATOM 415 O VAL A 30 1.851 6.941 0.442 1.00 0.00 O ATOM 416 CB VAL A 30 -1.344 6.876 0.624 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.494 5.617 1.465 1.00 0.00 C ATOM 418 CG2 VAL A 30 -0.919 8.055 1.485 1.00 0.00 C ATOM 0 H VAL A 30 -1.785 5.360 -1.305 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.159 7.591 -1.030 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.314 7.108 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.213 5.797 2.264 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.847 4.800 0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.529 5.351 1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.645 8.203 2.284 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.061 7.855 1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.868 8.954 0.871 1.00 0.00 H new ATOM 428 N HIS A 31 1.117 4.830 0.176 1.00 0.00 N ATOM 429 CA HIS A 31 2.325 4.224 0.725 1.00 0.00 C ATOM 430 C HIS A 31 3.496 4.374 -0.242 1.00 0.00 C ATOM 431 O HIS A 31 4.656 4.350 0.167 1.00 0.00 O ATOM 432 CB HIS A 31 2.086 2.745 1.030 1.00 0.00 C ATOM 433 CG HIS A 31 3.325 1.908 0.944 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.232 1.798 1.977 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.805 1.138 -0.060 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.217 0.997 1.612 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.982 0.582 0.381 1.00 0.00 N ATOM 0 H HIS A 31 0.406 4.161 -0.118 1.00 0.00 H new ATOM 0 HA HIS A 31 2.573 4.742 1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.664 2.652 2.031 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.344 2.354 0.334 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.154 2.263 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.348 0.988 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.070 0.727 2.218 1.00 0.00 H new ATOM 445 N GLN A 32 3.182 4.528 -1.524 1.00 0.00 N ATOM 446 CA GLN A 32 4.208 4.681 -2.548 1.00 0.00 C ATOM 447 C GLN A 32 4.882 6.045 -2.446 1.00 0.00 C ATOM 448 O GLN A 32 6.079 6.179 -2.701 1.00 0.00 O ATOM 449 CB GLN A 32 3.600 4.502 -3.940 1.00 0.00 C ATOM 450 CG GLN A 32 4.574 3.935 -4.961 1.00 0.00 C ATOM 451 CD GLN A 32 4.667 2.423 -4.901 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.745 1.864 -4.697 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.535 1.752 -5.078 1.00 0.00 N ATOM 0 H GLN A 32 2.226 4.550 -1.878 1.00 0.00 H new ATOM 0 HA GLN A 32 4.963 3.911 -2.387 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.736 3.841 -3.868 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.235 5.466 -4.295 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.263 4.237 -5.961 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.562 4.363 -4.792 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.664 2.256 -5.244 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.536 0.732 -5.048 1.00 0.00 H new ATOM 462 N ARG A 33 4.104 7.056 -2.071 1.00 0.00 N ATOM 463 CA ARG A 33 4.625 8.411 -1.937 1.00 0.00 C ATOM 464 C ARG A 33 5.831 8.440 -1.002 1.00 0.00 C ATOM 465 O ARG A 33 6.811 9.140 -1.259 1.00 0.00 O ATOM 466 CB ARG A 33 3.537 9.349 -1.411 1.00 0.00 C ATOM 467 CG ARG A 33 2.369 9.524 -2.368 1.00 0.00 C ATOM 468 CD ARG A 33 1.102 9.931 -1.633 1.00 0.00 C ATOM 469 NE ARG A 33 -0.073 9.884 -2.500 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.428 10.875 -3.310 1.00 0.00 C ATOM 471 NH1 ARG A 33 0.298 11.984 -3.365 1.00 0.00 N ATOM 472 NH2 ARG A 33 -1.510 10.758 -4.068 1.00 0.00 N ATOM 0 H ARG A 33 3.112 6.962 -1.855 1.00 0.00 H new ATOM 0 HA ARG A 33 4.943 8.750 -2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.164 8.963 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.978 10.325 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.618 10.280 -3.113 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.195 8.592 -2.906 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.950 9.270 -0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.221 10.940 -1.237 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.652 9.045 -2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.131 12.077 -2.784 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.023 12.743 -3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.070 9.907 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.782 11.520 -4.690 1.00 0.00 H new ATOM 486 N ILE A 34 5.751 7.676 0.082 1.00 0.00 N ATOM 487 CA ILE A 34 6.836 7.613 1.053 1.00 0.00 C ATOM 488 C ILE A 34 8.174 7.355 0.368 1.00 0.00 C ATOM 489 O ILE A 34 9.176 8.000 0.677 1.00 0.00 O ATOM 490 CB ILE A 34 6.589 6.514 2.103 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.508 6.956 3.092 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.880 6.181 2.835 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.107 6.576 2.666 1.00 0.00 C ATOM 0 H ILE A 34 4.946 7.092 0.310 1.00 0.00 H new ATOM 0 HA ILE A 34 6.868 8.581 1.553 1.00 0.00 H new ATOM 0 HB ILE A 34 6.242 5.616 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.715 6.513 4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.561 8.038 3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.689 5.403 3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.623 5.828 2.120 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.254 7.073 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.393 6.921 3.414 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.880 7.040 1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.037 5.492 2.570 1.00 0.00 H new ATOM 505 N HIS A 35 8.181 6.409 -0.566 1.00 0.00 N ATOM 506 CA HIS A 35 9.396 6.067 -1.297 1.00 0.00 C ATOM 507 C HIS A 35 9.802 7.199 -2.236 1.00 0.00 C ATOM 508 O HIS A 35 10.989 7.435 -2.465 1.00 0.00 O ATOM 509 CB HIS A 35 9.191 4.777 -2.093 1.00 0.00 C ATOM 510 CG HIS A 35 8.637 3.651 -1.276 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.141 3.297 -0.043 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.615 2.798 -1.523 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.454 2.274 0.434 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.522 1.952 -0.445 1.00 0.00 N ATOM 0 H HIS A 35 7.360 5.866 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 35 10.196 5.915 -0.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.517 4.977 -2.926 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.145 4.469 -2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.990 2.785 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.625 1.784 1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.844 1.198 -0.340 1.00 0.00 H new ATOM 522 N THR A 36 8.809 7.897 -2.778 1.00 0.00 N ATOM 523 CA THR A 36 9.062 9.003 -3.693 1.00 0.00 C ATOM 524 C THR A 36 9.328 10.296 -2.931 1.00 0.00 C ATOM 525 O THR A 36 8.857 11.364 -3.320 1.00 0.00 O ATOM 526 CB THR A 36 7.877 9.220 -4.653 1.00 0.00 C ATOM 527 OG1 THR A 36 6.801 9.867 -3.965 1.00 0.00 O ATOM 528 CG2 THR A 36 7.396 7.896 -5.226 1.00 0.00 C ATOM 0 H THR A 36 7.821 7.716 -2.599 1.00 0.00 H new ATOM 0 HA THR A 36 9.946 8.738 -4.273 1.00 0.00 H new ATOM 0 HB THR A 36 8.214 9.852 -5.474 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.859 9.669 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.559 8.074 -5.901 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.209 7.420 -5.774 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.075 7.243 -4.414 1.00 0.00 H new