USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 130:sc= -1.69 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.153 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.223 K(o=-2.3,f=-5.2) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.104 X(o=-2.3,f=-2) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.855 K(o=-2.3,f=-3) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 14 GLN : amide:sc= -0.0232 K(o=-0.023,f=-1.5) USER MOD Single : A 24 GLN : amide:sc= -0.21 K(o=-0.21,f=-2.3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -126:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.545 -7.132 -3.406 1.00 0.00 N ATOM 150 CA HIS A 13 -4.872 -5.853 -3.600 1.00 0.00 C ATOM 151 C HIS A 13 -3.478 -5.873 -2.980 1.00 0.00 C ATOM 152 O HIS A 13 -3.308 -5.550 -1.805 1.00 0.00 O ATOM 153 CB HIS A 13 -5.697 -4.720 -2.991 1.00 0.00 C ATOM 154 CG HIS A 13 -6.917 -4.371 -3.788 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.867 -3.996 -5.114 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.224 -4.345 -3.439 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.092 -3.752 -5.546 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.934 -3.957 -4.549 1.00 0.00 N ATOM 0 HA HIS A 13 -4.772 -5.683 -4.672 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.000 -5.004 -1.983 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.069 -3.834 -2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.633 -4.585 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.359 -3.438 -6.544 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.947 -3.845 -4.596 1.00 0.00 H new ATOM 166 N GLN A 14 -2.486 -6.255 -3.778 1.00 0.00 N ATOM 167 CA GLN A 14 -1.108 -6.319 -3.305 1.00 0.00 C ATOM 168 C GLN A 14 -0.286 -5.164 -3.867 1.00 0.00 C ATOM 169 O GLN A 14 -0.505 -4.723 -4.996 1.00 0.00 O ATOM 170 CB GLN A 14 -0.472 -7.653 -3.701 1.00 0.00 C ATOM 171 CG GLN A 14 0.803 -7.969 -2.936 1.00 0.00 C ATOM 172 CD GLN A 14 1.630 -9.051 -3.603 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.262 -9.569 -4.657 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.756 -9.398 -2.989 1.00 0.00 N ATOM 0 H GLN A 14 -2.611 -6.525 -4.754 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.119 -6.238 -2.218 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.193 -8.453 -3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.251 -7.638 -4.768 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.402 -7.063 -2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.547 -8.284 -1.925 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.022 -8.942 -2.116 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.354 -10.120 -3.390 1.00 0.00 H new ATOM 183 N CYS A 15 0.661 -4.677 -3.073 1.00 0.00 N ATOM 184 CA CYS A 15 1.516 -3.572 -3.490 1.00 0.00 C ATOM 185 C CYS A 15 2.950 -4.046 -3.708 1.00 0.00 C ATOM 186 O CYS A 15 3.827 -3.808 -2.877 1.00 0.00 O ATOM 187 CB CYS A 15 1.490 -2.456 -2.444 1.00 0.00 C ATOM 188 SG CYS A 15 2.586 -1.052 -2.826 1.00 0.00 S ATOM 0 H CYS A 15 0.856 -5.030 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 15 1.132 -3.185 -4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.468 -2.089 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.774 -2.872 -1.477 1.00 0.00 H new ATOM 0 HG CYS A 15 1.920 0.060 -2.719 1.00 0.00 H new ATOM 193 N ARG A 16 3.181 -4.718 -4.831 1.00 0.00 N ATOM 194 CA ARG A 16 4.508 -5.227 -5.158 1.00 0.00 C ATOM 195 C ARG A 16 5.591 -4.258 -4.693 1.00 0.00 C ATOM 196 O ARG A 16 6.682 -4.673 -4.303 1.00 0.00 O ATOM 197 CB ARG A 16 4.630 -5.460 -6.665 1.00 0.00 C ATOM 198 CG ARG A 16 5.670 -6.505 -7.036 1.00 0.00 C ATOM 199 CD ARG A 16 5.729 -6.721 -8.540 1.00 0.00 C ATOM 200 NE ARG A 16 4.709 -7.660 -8.999 1.00 0.00 N ATOM 201 CZ ARG A 16 4.453 -7.900 -10.280 1.00 0.00 C ATOM 202 NH1 ARG A 16 5.140 -7.272 -11.225 1.00 0.00 N ATOM 203 NH2 ARG A 16 3.509 -8.768 -10.619 1.00 0.00 N ATOM 0 H ARG A 16 2.467 -4.923 -5.530 1.00 0.00 H new ATOM 0 HA ARG A 16 4.645 -6.175 -4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.661 -5.769 -7.056 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.884 -4.518 -7.151 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.649 -6.191 -6.674 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.434 -7.447 -6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.598 -5.766 -9.049 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.715 -7.095 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 16 4.163 -8.159 -8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.866 -6.603 -10.968 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.942 -7.458 -12.208 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.978 -9.253 -9.895 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.314 -8.951 -11.603 1.00 0.00 H new ATOM 217 N GLU A 17 5.282 -2.966 -4.738 1.00 0.00 N ATOM 218 CA GLU A 17 6.230 -1.939 -4.322 1.00 0.00 C ATOM 219 C GLU A 17 6.967 -2.360 -3.054 1.00 0.00 C ATOM 220 O GLU A 17 8.192 -2.481 -3.044 1.00 0.00 O ATOM 221 CB GLU A 17 5.508 -0.611 -4.089 1.00 0.00 C ATOM 222 CG GLU A 17 6.373 0.609 -4.359 1.00 0.00 C ATOM 223 CD GLU A 17 6.529 0.897 -5.839 1.00 0.00 C ATOM 224 OE1 GLU A 17 7.107 0.048 -6.551 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.075 1.970 -6.286 1.00 0.00 O ATOM 0 H GLU A 17 4.383 -2.606 -5.058 1.00 0.00 H new ATOM 0 HA GLU A 17 6.961 -1.811 -5.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.627 -0.569 -4.729 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.156 -0.575 -3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.933 1.477 -3.868 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.357 0.457 -3.916 1.00 0.00 H new ATOM 232 N CYS A 18 6.210 -2.582 -1.984 1.00 0.00 N ATOM 233 CA CYS A 18 6.789 -2.988 -0.709 1.00 0.00 C ATOM 234 C CYS A 18 6.418 -4.431 -0.378 1.00 0.00 C ATOM 235 O CYS A 18 7.238 -5.192 0.133 1.00 0.00 O ATOM 236 CB CYS A 18 6.314 -2.059 0.410 1.00 0.00 C ATOM 237 SG CYS A 18 4.515 -1.768 0.421 1.00 0.00 S ATOM 0 H CYS A 18 5.194 -2.487 -1.975 1.00 0.00 H new ATOM 0 HA CYS A 18 7.874 -2.920 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.609 -2.483 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.826 -1.101 0.314 1.00 0.00 H new ATOM 0 HG CYS A 18 4.120 -1.445 -0.775 1.00 0.00 H new ATOM 242 N GLY A 19 5.176 -4.800 -0.676 1.00 0.00 N ATOM 243 CA GLY A 19 4.718 -6.150 -0.404 1.00 0.00 C ATOM 244 C GLY A 19 3.727 -6.206 0.742 1.00 0.00 C ATOM 245 O GLY A 19 4.032 -6.741 1.808 1.00 0.00 O ATOM 0 H GLY A 19 4.479 -4.188 -1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.255 -6.561 -1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.575 -6.781 -0.170 1.00 0.00 H new ATOM 249 N GLU A 20 2.539 -5.652 0.524 1.00 0.00 N ATOM 250 CA GLU A 20 1.502 -5.640 1.549 1.00 0.00 C ATOM 251 C GLU A 20 0.129 -5.902 0.937 1.00 0.00 C ATOM 252 O GLU A 20 -0.239 -5.296 -0.070 1.00 0.00 O ATOM 253 CB GLU A 20 1.497 -4.298 2.284 1.00 0.00 C ATOM 254 CG GLU A 20 0.454 -4.212 3.386 1.00 0.00 C ATOM 255 CD GLU A 20 0.812 -3.193 4.450 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.437 -2.169 4.104 1.00 0.00 O ATOM 257 OE2 GLU A 20 0.468 -3.420 5.629 1.00 0.00 O ATOM 0 H GLU A 20 2.271 -5.206 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 20 1.721 -6.436 2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.483 -4.125 2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.319 -3.499 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.510 -3.952 2.949 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.340 -5.192 3.850 1.00 0.00 H new ATOM 264 N ILE A 21 -0.623 -6.808 1.552 1.00 0.00 N ATOM 265 CA ILE A 21 -1.955 -7.150 1.068 1.00 0.00 C ATOM 266 C ILE A 21 -3.031 -6.390 1.836 1.00 0.00 C ATOM 267 O ILE A 21 -2.966 -6.268 3.060 1.00 0.00 O ATOM 268 CB ILE A 21 -2.226 -8.662 1.188 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.174 -9.454 0.410 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.624 -8.990 0.684 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.152 -10.927 0.751 1.00 0.00 C ATOM 0 H ILE A 21 -0.333 -7.318 2.386 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.992 -6.864 0.017 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.163 -8.946 2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.361 -9.339 -0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.190 -9.029 0.609 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.801 -10.062 0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.361 -8.449 1.277 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.712 -8.695 -0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.382 -11.425 0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.935 -11.052 1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.123 -11.367 0.526 1.00 0.00 H new ATOM 283 N PHE A 22 -4.021 -5.882 1.110 1.00 0.00 N ATOM 284 CA PHE A 22 -5.112 -5.133 1.723 1.00 0.00 C ATOM 285 C PHE A 22 -6.464 -5.642 1.230 1.00 0.00 C ATOM 286 O PHE A 22 -6.534 -6.501 0.351 1.00 0.00 O ATOM 287 CB PHE A 22 -4.972 -3.641 1.414 1.00 0.00 C ATOM 288 CG PHE A 22 -3.765 -3.009 2.046 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.724 -2.776 3.411 1.00 0.00 C ATOM 290 CD2 PHE A 22 -2.672 -2.649 1.275 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.615 -2.193 3.995 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.560 -2.066 1.853 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.531 -1.839 3.215 1.00 0.00 C ATOM 0 H PHE A 22 -4.090 -5.975 0.097 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.059 -5.279 2.802 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.920 -3.505 0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.866 -3.121 1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.568 -3.053 4.026 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.689 -2.826 0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.596 -2.014 5.060 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.715 -1.788 1.240 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.663 -1.386 3.670 1.00 0.00 H new ATOM 303 N PHE A 23 -7.536 -5.105 1.804 1.00 0.00 N ATOM 304 CA PHE A 23 -8.886 -5.505 1.426 1.00 0.00 C ATOM 305 C PHE A 23 -9.657 -4.327 0.836 1.00 0.00 C ATOM 306 O PHE A 23 -10.283 -4.447 -0.217 1.00 0.00 O ATOM 307 CB PHE A 23 -9.635 -6.063 2.638 1.00 0.00 C ATOM 308 CG PHE A 23 -9.452 -7.542 2.827 1.00 0.00 C ATOM 309 CD1 PHE A 23 -10.318 -8.443 2.228 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.413 -8.031 3.602 1.00 0.00 C ATOM 311 CE1 PHE A 23 -10.152 -9.804 2.401 1.00 0.00 C ATOM 312 CE2 PHE A 23 -8.242 -9.392 3.778 1.00 0.00 C ATOM 313 CZ PHE A 23 -9.112 -10.279 3.176 1.00 0.00 C ATOM 0 H PHE A 23 -7.496 -4.392 2.532 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.808 -6.283 0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.295 -5.545 3.535 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.698 -5.847 2.529 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.132 -8.077 1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.729 -7.342 4.074 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.835 -10.496 1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.429 -9.761 4.386 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.980 -11.342 3.311 1.00 0.00 H new ATOM 323 N GLN A 24 -9.606 -3.191 1.523 1.00 0.00 N ATOM 324 CA GLN A 24 -10.300 -1.992 1.069 1.00 0.00 C ATOM 325 C GLN A 24 -9.479 -1.254 0.017 1.00 0.00 C ATOM 326 O GLN A 24 -8.326 -0.892 0.255 1.00 0.00 O ATOM 327 CB GLN A 24 -10.588 -1.065 2.251 1.00 0.00 C ATOM 328 CG GLN A 24 -11.688 -1.573 3.169 1.00 0.00 C ATOM 329 CD GLN A 24 -11.501 -1.127 4.606 1.00 0.00 C ATOM 330 OE1 GLN A 24 -10.400 -0.757 5.015 1.00 0.00 O ATOM 331 NE2 GLN A 24 -12.579 -1.159 5.380 1.00 0.00 N ATOM 0 H GLN A 24 -9.091 -3.076 2.396 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.244 -2.298 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.674 -0.934 2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.868 -0.082 1.871 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.652 -1.218 2.805 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.714 -2.662 3.131 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.471 -1.473 4.999 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.515 -0.870 6.356 1.00 0.00 H new ATOM 340 N TYR A 25 -10.080 -1.033 -1.147 1.00 0.00 N ATOM 341 CA TYR A 25 -9.403 -0.341 -2.238 1.00 0.00 C ATOM 342 C TYR A 25 -8.734 0.937 -1.739 1.00 0.00 C ATOM 343 O TYR A 25 -7.603 1.246 -2.114 1.00 0.00 O ATOM 344 CB TYR A 25 -10.396 -0.007 -3.352 1.00 0.00 C ATOM 345 CG TYR A 25 -9.748 0.578 -4.586 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.805 -0.144 -5.308 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.076 1.853 -5.029 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.209 0.386 -6.436 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.486 2.391 -6.157 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.554 1.654 -6.856 1.00 0.00 C ATOM 351 OH TYR A 25 -7.963 2.187 -7.979 1.00 0.00 O ATOM 0 H TYR A 25 -11.035 -1.323 -1.359 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.633 -1.004 -2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.935 -0.913 -3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.134 0.699 -2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.533 -1.137 -4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.804 2.434 -4.483 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.478 -0.188 -6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.754 3.383 -6.489 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.317 3.087 -8.139 1.00 0.00 H new ATOM 361 N VAL A 26 -9.441 1.675 -0.890 1.00 0.00 N ATOM 362 CA VAL A 26 -8.917 2.918 -0.338 1.00 0.00 C ATOM 363 C VAL A 26 -7.559 2.698 0.321 1.00 0.00 C ATOM 364 O VAL A 26 -6.645 3.508 0.170 1.00 0.00 O ATOM 365 CB VAL A 26 -9.884 3.526 0.696 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.291 4.787 1.306 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.233 3.816 0.056 1.00 0.00 C ATOM 0 H VAL A 26 -10.379 1.433 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.806 3.611 -1.172 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.035 2.802 1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -9.988 5.202 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.351 4.544 1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.108 5.520 0.520 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.904 4.245 0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.102 4.522 -0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.661 2.889 -0.327 1.00 0.00 H new ATOM 377 N SER A 27 -7.435 1.595 1.053 1.00 0.00 N ATOM 378 CA SER A 27 -6.190 1.268 1.738 1.00 0.00 C ATOM 379 C SER A 27 -5.016 1.275 0.764 1.00 0.00 C ATOM 380 O SER A 27 -3.945 1.802 1.067 1.00 0.00 O ATOM 381 CB SER A 27 -6.299 -0.100 2.414 1.00 0.00 C ATOM 382 OG SER A 27 -5.234 -0.305 3.325 1.00 0.00 O ATOM 0 H SER A 27 -8.182 0.913 1.187 1.00 0.00 H new ATOM 0 HA SER A 27 -6.012 2.028 2.499 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.251 -0.174 2.940 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.291 -0.885 1.657 1.00 0.00 H new ATOM 0 HG SER A 27 -4.775 -1.143 3.108 1.00 0.00 H new ATOM 388 N LEU A 28 -5.225 0.685 -0.408 1.00 0.00 N ATOM 389 CA LEU A 28 -4.185 0.621 -1.429 1.00 0.00 C ATOM 390 C LEU A 28 -3.983 1.983 -2.086 1.00 0.00 C ATOM 391 O LEU A 28 -2.962 2.638 -1.879 1.00 0.00 O ATOM 392 CB LEU A 28 -4.545 -0.421 -2.489 1.00 0.00 C ATOM 393 CG LEU A 28 -3.535 -0.603 -3.622 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.276 -1.286 -3.111 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.152 -1.400 -4.763 1.00 0.00 C ATOM 0 H LEU A 28 -6.105 0.244 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.253 0.329 -0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.682 -1.382 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.506 -0.148 -2.926 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.260 0.382 -4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.569 -1.407 -3.932 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.823 -0.677 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.532 -2.265 -2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.419 -1.520 -5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.456 -2.381 -4.399 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.023 -0.870 -5.147 1.00 0.00 H new ATOM 407 N ILE A 29 -4.964 2.403 -2.878 1.00 0.00 N ATOM 408 CA ILE A 29 -4.896 3.688 -3.563 1.00 0.00 C ATOM 409 C ILE A 29 -4.313 4.765 -2.654 1.00 0.00 C ATOM 410 O ILE A 29 -3.541 5.614 -3.098 1.00 0.00 O ATOM 411 CB ILE A 29 -6.285 4.140 -4.051 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.145 5.221 -5.125 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.116 4.650 -2.883 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.420 5.473 -5.898 1.00 0.00 C ATOM 0 H ILE A 29 -5.815 1.872 -3.061 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.244 3.552 -4.426 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.797 3.283 -4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.826 6.151 -4.654 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.359 4.930 -5.822 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.095 4.966 -3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.239 3.854 -2.149 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.610 5.496 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.247 6.251 -6.642 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.730 4.555 -6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.204 5.795 -5.212 1.00 0.00 H new ATOM 426 N GLU A 30 -4.688 4.721 -1.379 1.00 0.00 N ATOM 427 CA GLU A 30 -4.201 5.693 -0.407 1.00 0.00 C ATOM 428 C GLU A 30 -2.769 5.373 0.013 1.00 0.00 C ATOM 429 O GLU A 30 -1.905 6.251 0.035 1.00 0.00 O ATOM 430 CB GLU A 30 -5.111 5.718 0.823 1.00 0.00 C ATOM 431 CG GLU A 30 -4.697 6.743 1.866 1.00 0.00 C ATOM 432 CD GLU A 30 -5.829 7.108 2.806 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.987 6.424 3.838 1.00 0.00 O ATOM 434 OE2 GLU A 30 -6.556 8.079 2.509 1.00 0.00 O ATOM 0 H GLU A 30 -5.326 4.024 -0.996 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.212 6.676 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.132 5.928 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.117 4.729 1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.861 6.350 2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.342 7.643 1.364 1.00 0.00 H new ATOM 441 N HIS A 31 -2.525 4.109 0.345 1.00 0.00 N ATOM 442 CA HIS A 31 -1.198 3.672 0.764 1.00 0.00 C ATOM 443 C HIS A 31 -0.138 4.114 -0.240 1.00 0.00 C ATOM 444 O HIS A 31 0.904 4.648 0.139 1.00 0.00 O ATOM 445 CB HIS A 31 -1.165 2.151 0.922 1.00 0.00 C ATOM 446 CG HIS A 31 0.197 1.559 0.733 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.141 1.507 1.737 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.772 0.989 -0.352 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.238 0.933 1.277 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.040 0.608 0.012 1.00 0.00 N ATOM 0 H HIS A 31 -3.228 3.370 0.332 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.977 4.135 1.726 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.532 1.889 1.915 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.850 1.704 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.318 0.858 -1.323 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.143 0.759 1.840 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.719 0.149 -0.595 1.00 0.00 H new ATOM 458 N GLN A 32 -0.411 3.886 -1.520 1.00 0.00 N ATOM 459 CA GLN A 32 0.521 4.260 -2.578 1.00 0.00 C ATOM 460 C GLN A 32 1.118 5.638 -2.315 1.00 0.00 C ATOM 461 O GLN A 32 2.310 5.861 -2.528 1.00 0.00 O ATOM 462 CB GLN A 32 -0.184 4.247 -3.935 1.00 0.00 C ATOM 463 CG GLN A 32 -0.300 2.860 -4.547 1.00 0.00 C ATOM 464 CD GLN A 32 1.029 2.330 -5.048 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.884 3.092 -5.500 1.00 0.00 O ATOM 466 NE2 GLN A 32 1.210 1.017 -4.971 1.00 0.00 N ATOM 0 H GLN A 32 -1.269 3.444 -1.850 1.00 0.00 H new ATOM 0 HA GLN A 32 1.330 3.530 -2.590 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.182 4.669 -3.820 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.359 4.895 -4.623 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.704 2.172 -3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.010 2.890 -5.374 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.474 0.422 -4.589 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.085 0.603 -5.294 1.00 0.00 H new ATOM 475 N VAL A 33 0.282 6.562 -1.851 1.00 0.00 N ATOM 476 CA VAL A 33 0.728 7.919 -1.558 1.00 0.00 C ATOM 477 C VAL A 33 1.863 7.917 -0.541 1.00 0.00 C ATOM 478 O VAL A 33 2.893 8.563 -0.742 1.00 0.00 O ATOM 479 CB VAL A 33 -0.427 8.785 -1.021 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.070 10.179 -0.670 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.559 8.852 -2.035 1.00 0.00 C ATOM 0 H VAL A 33 -0.708 6.395 -1.670 1.00 0.00 H new ATOM 0 HA VAL A 33 1.086 8.344 -2.496 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.812 8.323 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.760 10.777 -0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.843 10.108 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.483 10.653 -1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.366 9.468 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.191 9.289 -2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.932 7.847 -2.231 1.00 0.00 H new ATOM 491 N LEU A 34 1.670 7.187 0.552 1.00 0.00 N ATOM 492 CA LEU A 34 2.678 7.099 1.602 1.00 0.00 C ATOM 493 C LEU A 34 4.078 6.991 1.005 1.00 0.00 C ATOM 494 O LEU A 34 4.987 7.729 1.389 1.00 0.00 O ATOM 495 CB LEU A 34 2.401 5.895 2.504 1.00 0.00 C ATOM 496 CG LEU A 34 1.077 5.921 3.269 1.00 0.00 C ATOM 497 CD1 LEU A 34 0.784 4.556 3.873 1.00 0.00 C ATOM 498 CD2 LEU A 34 1.107 6.990 4.351 1.00 0.00 C ATOM 0 H LEU A 34 0.824 6.647 0.734 1.00 0.00 H new ATOM 0 HA LEU A 34 2.626 8.010 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.426 4.994 1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.213 5.812 3.226 1.00 0.00 H new ATOM 0 HG LEU A 34 0.279 6.165 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.162 4.593 4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.719 3.813 3.078 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.585 4.283 4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.157 6.994 4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.915 6.777 5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.270 7.966 3.894 1.00 0.00 H new ATOM 510 N HIS A 35 4.244 6.068 0.064 1.00 0.00 N ATOM 511 CA HIS A 35 5.533 5.864 -0.589 1.00 0.00 C ATOM 512 C HIS A 35 6.140 7.196 -1.018 1.00 0.00 C ATOM 513 O HIS A 35 7.239 7.554 -0.594 1.00 0.00 O ATOM 514 CB HIS A 35 5.375 4.947 -1.802 1.00 0.00 C ATOM 515 CG HIS A 35 5.297 3.494 -1.448 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.091 2.910 -0.485 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.510 2.506 -1.934 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.798 1.625 -0.394 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.841 1.355 -1.263 1.00 0.00 N ATOM 0 H HIS A 35 3.503 5.449 -0.264 1.00 0.00 H new ATOM 0 HA HIS A 35 6.205 5.392 0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.473 5.229 -2.345 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.216 5.103 -2.477 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.795 3.395 0.071 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.761 2.605 -2.706 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.262 0.917 0.276 1.00 0.00 H new