USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 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= -0.805! USER MOD Set 1.2: A 18 CYS SG : rot -32:sc= -0.279 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.69 K(o=-1.7,f=-7) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.139 K(o=-1.7,f=-4.5!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.2 K(o=-1.7,f=-7.1!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.902 -6.230 -4.064 1.00 0.00 N ATOM 150 CA HIS A 13 -4.888 -5.440 -4.755 1.00 0.00 C ATOM 151 C HIS A 13 -3.591 -5.399 -3.952 1.00 0.00 C ATOM 152 O HIS A 13 -3.425 -4.559 -3.068 1.00 0.00 O ATOM 153 CB HIS A 13 -5.396 -4.019 -4.998 1.00 0.00 C ATOM 154 CG HIS A 13 -6.468 -3.937 -6.041 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.283 -4.347 -7.344 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.744 -3.490 -5.966 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.398 -4.154 -8.027 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.300 -3.635 -7.213 1.00 0.00 N ATOM 0 HA HIS A 13 -4.686 -5.914 -5.715 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.780 -3.614 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.559 -3.389 -5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.233 -3.093 -5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.546 -4.382 -9.072 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.255 -3.383 -7.469 1.00 0.00 H new ATOM 166 N GLN A 14 -2.678 -6.312 -4.265 1.00 0.00 N ATOM 167 CA GLN A 14 -1.397 -6.380 -3.571 1.00 0.00 C ATOM 168 C GLN A 14 -0.411 -5.370 -4.149 1.00 0.00 C ATOM 169 O GLN A 14 -0.340 -5.179 -5.363 1.00 0.00 O ATOM 170 CB GLN A 14 -0.815 -7.791 -3.667 1.00 0.00 C ATOM 171 CG GLN A 14 0.252 -8.081 -2.624 1.00 0.00 C ATOM 172 CD GLN A 14 1.038 -9.341 -2.928 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.687 -10.431 -2.474 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.109 -9.199 -3.701 1.00 0.00 N ATOM 0 H GLN A 14 -2.801 -7.015 -4.994 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.567 -6.136 -2.522 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.622 -8.516 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.389 -7.932 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.937 -7.235 -2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.219 -8.178 -1.646 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.363 -8.277 -4.056 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.677 -10.012 -3.940 1.00 0.00 H new ATOM 183 N CYS A 15 0.349 -4.724 -3.270 1.00 0.00 N ATOM 184 CA CYS A 15 1.331 -3.732 -3.692 1.00 0.00 C ATOM 185 C CYS A 15 2.632 -4.403 -4.121 1.00 0.00 C ATOM 186 O CYS A 15 2.929 -5.526 -3.711 1.00 0.00 O ATOM 187 CB CYS A 15 1.605 -2.741 -2.559 1.00 0.00 C ATOM 188 SG CYS A 15 3.181 -1.842 -2.722 1.00 0.00 S ATOM 0 H CYS A 15 0.303 -4.870 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 15 0.922 -3.193 -4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.790 -2.019 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.603 -3.279 -1.611 1.00 0.00 H new ATOM 0 HG CYS A 15 2.970 -0.567 -2.578 1.00 0.00 H new ATOM 193 N ARG A 16 3.406 -3.708 -4.948 1.00 0.00 N ATOM 194 CA ARG A 16 4.675 -4.236 -5.434 1.00 0.00 C ATOM 195 C ARG A 16 5.850 -3.513 -4.783 1.00 0.00 C ATOM 196 O ARG A 16 6.913 -4.097 -4.576 1.00 0.00 O ATOM 197 CB ARG A 16 4.759 -4.102 -6.955 1.00 0.00 C ATOM 198 CG ARG A 16 5.707 -5.099 -7.603 1.00 0.00 C ATOM 199 CD ARG A 16 5.065 -6.470 -7.740 1.00 0.00 C ATOM 200 NE ARG A 16 6.014 -7.474 -8.213 1.00 0.00 N ATOM 201 CZ ARG A 16 5.744 -8.774 -8.267 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.559 -9.224 -7.879 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.660 -9.625 -8.710 1.00 0.00 N ATOM 0 H ARG A 16 3.176 -2.777 -5.296 1.00 0.00 H new ATOM 0 HA ARG A 16 4.727 -5.291 -5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.763 -4.233 -7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.082 -3.091 -7.205 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.003 -4.735 -8.587 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.616 -5.180 -7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.661 -6.779 -6.776 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.226 -6.410 -8.433 1.00 0.00 H new ATOM 0 HE ARG A 16 6.935 -7.160 -8.519 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.852 -8.572 -7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.354 -10.222 -7.921 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.573 -9.282 -9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.452 -10.623 -8.751 1.00 0.00 H new ATOM 217 N GLU A 17 5.649 -2.238 -4.463 1.00 0.00 N ATOM 218 CA GLU A 17 6.693 -1.435 -3.837 1.00 0.00 C ATOM 219 C GLU A 17 7.296 -2.164 -2.640 1.00 0.00 C ATOM 220 O GLU A 17 8.511 -2.346 -2.557 1.00 0.00 O ATOM 221 CB GLU A 17 6.131 -0.082 -3.395 1.00 0.00 C ATOM 222 CG GLU A 17 7.170 1.025 -3.354 1.00 0.00 C ATOM 223 CD GLU A 17 8.362 0.676 -2.484 1.00 0.00 C ATOM 224 OE1 GLU A 17 8.157 0.055 -1.420 1.00 0.00 O ATOM 225 OE2 GLU A 17 9.499 1.023 -2.867 1.00 0.00 O ATOM 0 H GLU A 17 4.774 -1.740 -4.627 1.00 0.00 H new ATOM 0 HA GLU A 17 7.480 -1.270 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.330 0.208 -4.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.687 -0.189 -2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.513 1.233 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.707 1.938 -2.980 1.00 0.00 H new ATOM 232 N CYS A 18 6.438 -2.578 -1.714 1.00 0.00 N ATOM 233 CA CYS A 18 6.884 -3.286 -0.520 1.00 0.00 C ATOM 234 C CYS A 18 6.307 -4.698 -0.478 1.00 0.00 C ATOM 235 O CYS A 18 7.007 -5.656 -0.153 1.00 0.00 O ATOM 236 CB CYS A 18 6.472 -2.517 0.738 1.00 0.00 C ATOM 237 SG CYS A 18 4.682 -2.200 0.863 1.00 0.00 S ATOM 0 H CYS A 18 5.429 -2.435 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 18 7.971 -3.357 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.793 -3.078 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.001 -1.564 0.758 1.00 0.00 H new ATOM 0 HG CYS A 18 4.182 -2.058 -0.329 1.00 0.00 H new ATOM 242 N GLY A 19 5.025 -4.818 -0.809 1.00 0.00 N ATOM 243 CA GLY A 19 4.376 -6.116 -0.803 1.00 0.00 C ATOM 244 C GLY A 19 3.409 -6.275 0.353 1.00 0.00 C ATOM 245 O GLY A 19 3.781 -6.765 1.418 1.00 0.00 O ATOM 0 H GLY A 19 4.424 -4.040 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.841 -6.256 -1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.134 -6.898 -0.749 1.00 0.00 H new ATOM 249 N GLU A 20 2.164 -5.858 0.143 1.00 0.00 N ATOM 250 CA GLU A 20 1.142 -5.955 1.178 1.00 0.00 C ATOM 251 C GLU A 20 -0.221 -6.274 0.570 1.00 0.00 C ATOM 252 O GLU A 20 -0.513 -5.885 -0.561 1.00 0.00 O ATOM 253 CB GLU A 20 1.064 -4.650 1.974 1.00 0.00 C ATOM 254 CG GLU A 20 0.366 -4.795 3.315 1.00 0.00 C ATOM 255 CD GLU A 20 1.230 -5.488 4.351 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.815 -6.542 4.026 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.320 -4.975 5.486 1.00 0.00 O ATOM 0 H GLU A 20 1.839 -5.450 -0.734 1.00 0.00 H new ATOM 0 HA GLU A 20 1.420 -6.767 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.074 -4.274 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.538 -3.903 1.379 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.085 -3.808 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.557 -5.359 3.181 1.00 0.00 H new ATOM 264 N ILE A 21 -1.049 -6.985 1.328 1.00 0.00 N ATOM 265 CA ILE A 21 -2.380 -7.356 0.864 1.00 0.00 C ATOM 266 C ILE A 21 -3.457 -6.546 1.578 1.00 0.00 C ATOM 267 O ILE A 21 -3.440 -6.413 2.802 1.00 0.00 O ATOM 268 CB ILE A 21 -2.654 -8.856 1.081 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.623 -9.699 0.327 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.064 -9.207 0.631 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.578 -11.142 0.777 1.00 0.00 C ATOM 0 H ILE A 21 -0.822 -7.316 2.266 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.413 -7.139 -0.204 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.568 -9.076 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.848 -9.666 -0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.636 -9.255 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.243 -10.270 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.785 -8.627 1.208 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.176 -8.975 -0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.826 -11.680 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.323 -11.185 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.553 -11.603 0.620 1.00 0.00 H new ATOM 283 N PHE A 22 -4.393 -6.006 0.805 1.00 0.00 N ATOM 284 CA PHE A 22 -5.479 -5.209 1.363 1.00 0.00 C ATOM 285 C PHE A 22 -6.824 -5.643 0.787 1.00 0.00 C ATOM 286 O PHE A 22 -6.882 -6.339 -0.227 1.00 0.00 O ATOM 287 CB PHE A 22 -5.247 -3.723 1.081 1.00 0.00 C ATOM 288 CG PHE A 22 -3.851 -3.265 1.392 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.856 -3.330 0.429 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.533 -2.771 2.647 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.570 -2.909 0.712 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.249 -2.349 2.935 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.266 -2.418 1.967 1.00 0.00 C ATOM 0 H PHE A 22 -4.421 -6.106 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.496 -5.369 2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.461 -3.523 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.953 -3.135 1.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.088 -3.714 -0.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.297 -2.715 3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.804 -2.964 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.014 -1.965 3.917 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.262 -2.089 2.191 1.00 0.00 H new ATOM 303 N PHE A 23 -7.903 -5.229 1.443 1.00 0.00 N ATOM 304 CA PHE A 23 -9.248 -5.575 0.998 1.00 0.00 C ATOM 305 C PHE A 23 -9.974 -4.348 0.455 1.00 0.00 C ATOM 306 O PHE A 23 -10.676 -4.426 -0.554 1.00 0.00 O ATOM 307 CB PHE A 23 -10.047 -6.187 2.151 1.00 0.00 C ATOM 308 CG PHE A 23 -9.787 -5.529 3.476 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.578 -5.709 4.127 1.00 0.00 C ATOM 310 CD2 PHE A 23 -10.752 -4.731 4.069 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.336 -5.106 5.347 1.00 0.00 C ATOM 312 CE2 PHE A 23 -10.515 -4.125 5.289 1.00 0.00 C ATOM 313 CZ PHE A 23 -9.306 -4.312 5.928 1.00 0.00 C ATOM 0 H PHE A 23 -7.872 -4.653 2.285 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.162 -6.308 0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.111 -6.118 1.922 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.806 -7.247 2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.816 -6.327 3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.700 -4.581 3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.390 -5.255 5.846 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -11.275 -3.506 5.742 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.119 -3.839 6.880 1.00 0.00 H new ATOM 323 N GLN A 24 -9.801 -3.218 1.132 1.00 0.00 N ATOM 324 CA GLN A 24 -10.441 -1.975 0.718 1.00 0.00 C ATOM 325 C GLN A 24 -9.564 -1.214 -0.271 1.00 0.00 C ATOM 326 O GLN A 24 -8.427 -0.858 0.039 1.00 0.00 O ATOM 327 CB GLN A 24 -10.736 -1.098 1.936 1.00 0.00 C ATOM 328 CG GLN A 24 -11.932 -1.568 2.749 1.00 0.00 C ATOM 329 CD GLN A 24 -12.638 -0.429 3.459 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.392 0.743 3.175 1.00 0.00 O ATOM 331 NE2 GLN A 24 -13.523 -0.770 4.389 1.00 0.00 N ATOM 0 H GLN A 24 -9.224 -3.137 1.969 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.380 -2.226 0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.856 -1.076 2.579 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.913 -0.075 1.603 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.638 -2.074 2.091 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.601 -2.301 3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.696 -1.755 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.030 -0.047 4.900 1.00 0.00 H new ATOM 340 N TYR A 25 -10.100 -0.967 -1.461 1.00 0.00 N ATOM 341 CA TYR A 25 -9.365 -0.250 -2.496 1.00 0.00 C ATOM 342 C TYR A 25 -8.741 1.025 -1.938 1.00 0.00 C ATOM 343 O TYR A 25 -7.632 1.405 -2.316 1.00 0.00 O ATOM 344 CB TYR A 25 -10.291 0.091 -3.665 1.00 0.00 C ATOM 345 CG TYR A 25 -9.683 1.056 -4.657 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.710 0.638 -5.557 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.080 2.387 -4.694 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.151 1.516 -6.465 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.527 3.272 -5.600 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.563 2.832 -6.483 1.00 0.00 C ATOM 351 OH TYR A 25 -8.010 3.711 -7.385 1.00 0.00 O ATOM 0 H TYR A 25 -11.041 -1.253 -1.733 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.564 -0.898 -2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.561 -0.829 -4.184 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.214 0.519 -3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.385 -0.392 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.833 2.736 -4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.396 1.174 -7.157 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.848 4.303 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.411 4.597 -7.266 1.00 0.00 H new ATOM 361 N VAL A 26 -9.461 1.682 -1.034 1.00 0.00 N ATOM 362 CA VAL A 26 -8.979 2.913 -0.421 1.00 0.00 C ATOM 363 C VAL A 26 -7.612 2.708 0.223 1.00 0.00 C ATOM 364 O VAL A 26 -6.772 3.609 0.221 1.00 0.00 O ATOM 365 CB VAL A 26 -9.963 3.432 0.644 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.363 4.612 1.396 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.288 3.816 0.003 1.00 0.00 C ATOM 0 H VAL A 26 -10.380 1.382 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.895 3.652 -1.218 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.151 2.632 1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.072 4.965 2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.442 4.299 1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.144 5.417 0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.971 4.181 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.121 4.599 -0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.723 2.944 -0.485 1.00 0.00 H new ATOM 377 N SER A 27 -7.395 1.518 0.772 1.00 0.00 N ATOM 378 CA SER A 27 -6.131 1.195 1.423 1.00 0.00 C ATOM 379 C SER A 27 -4.981 1.224 0.420 1.00 0.00 C ATOM 380 O SER A 27 -3.845 1.549 0.770 1.00 0.00 O ATOM 381 CB SER A 27 -6.210 -0.182 2.085 1.00 0.00 C ATOM 382 OG SER A 27 -6.930 -0.121 3.304 1.00 0.00 O ATOM 0 H SER A 27 -8.078 0.761 0.779 1.00 0.00 H new ATOM 0 HA SER A 27 -5.943 1.948 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.693 -0.887 1.409 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.204 -0.558 2.272 1.00 0.00 H new ATOM 0 HG SER A 27 -6.968 -1.014 3.707 1.00 0.00 H new ATOM 388 N LEU A 28 -5.284 0.884 -0.827 1.00 0.00 N ATOM 389 CA LEU A 28 -4.276 0.870 -1.883 1.00 0.00 C ATOM 390 C LEU A 28 -3.941 2.289 -2.333 1.00 0.00 C ATOM 391 O LEU A 28 -2.808 2.747 -2.179 1.00 0.00 O ATOM 392 CB LEU A 28 -4.769 0.048 -3.075 1.00 0.00 C ATOM 393 CG LEU A 28 -3.843 0.008 -4.291 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.645 -0.889 -4.020 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.600 -0.468 -5.522 1.00 0.00 C ATOM 0 H LEU A 28 -6.219 0.614 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.372 0.412 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.940 -0.975 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.734 0.445 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.479 1.018 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.997 -0.905 -4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.089 -0.505 -3.165 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.989 -1.901 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.925 -0.490 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.993 -1.469 -5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.425 0.214 -5.728 1.00 0.00 H new ATOM 407 N ILE A 29 -4.932 2.978 -2.886 1.00 0.00 N ATOM 408 CA ILE A 29 -4.743 4.345 -3.355 1.00 0.00 C ATOM 409 C ILE A 29 -4.066 5.203 -2.291 1.00 0.00 C ATOM 410 O ILE A 29 -3.290 6.103 -2.608 1.00 0.00 O ATOM 411 CB ILE A 29 -6.082 4.997 -3.748 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.837 6.248 -4.594 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.889 5.340 -2.505 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.093 6.806 -5.225 1.00 0.00 C ATOM 0 H ILE A 29 -5.875 2.612 -3.021 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.103 4.290 -4.236 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.654 4.286 -4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.382 7.016 -3.969 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.120 6.011 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.832 5.800 -2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.090 4.430 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.324 6.036 -1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.844 7.692 -5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.538 6.054 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.804 7.075 -4.444 1.00 0.00 H new ATOM 426 N GLU A 30 -4.366 4.915 -1.028 1.00 0.00 N ATOM 427 CA GLU A 30 -3.785 5.659 0.083 1.00 0.00 C ATOM 428 C GLU A 30 -2.427 5.084 0.472 1.00 0.00 C ATOM 429 O GLU A 30 -1.539 5.808 0.924 1.00 0.00 O ATOM 430 CB GLU A 30 -4.726 5.635 1.289 1.00 0.00 C ATOM 431 CG GLU A 30 -6.088 6.249 1.010 1.00 0.00 C ATOM 432 CD GLU A 30 -6.111 7.748 1.239 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.068 8.398 1.018 1.00 0.00 O ATOM 434 OE2 GLU A 30 -7.172 8.270 1.639 1.00 0.00 O ATOM 0 H GLU A 30 -5.007 4.172 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.644 6.691 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.861 4.603 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.258 6.170 2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.373 6.038 -0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.833 5.776 1.650 1.00 0.00 H new ATOM 441 N HIS A 31 -2.271 3.776 0.295 1.00 0.00 N ATOM 442 CA HIS A 31 -1.021 3.102 0.627 1.00 0.00 C ATOM 443 C HIS A 31 0.094 3.526 -0.323 1.00 0.00 C ATOM 444 O HIS A 31 1.257 3.613 0.071 1.00 0.00 O ATOM 445 CB HIS A 31 -1.205 1.585 0.572 1.00 0.00 C ATOM 446 CG HIS A 31 0.086 0.827 0.511 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.011 0.834 1.534 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.603 0.035 -0.457 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.042 0.080 1.197 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.819 -0.417 -0.007 1.00 0.00 N ATOM 0 H HIS A 31 -2.995 3.161 -0.077 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.740 3.390 1.640 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.765 1.263 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.807 1.332 -0.300 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.144 -0.198 -1.407 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.918 -0.100 1.802 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.448 -1.036 -0.519 1.00 0.00 H new ATOM 458 N GLN A 32 -0.269 3.788 -1.575 1.00 0.00 N ATOM 459 CA GLN A 32 0.703 4.201 -2.580 1.00 0.00 C ATOM 460 C GLN A 32 1.232 5.600 -2.283 1.00 0.00 C ATOM 461 O GLN A 32 2.351 5.946 -2.663 1.00 0.00 O ATOM 462 CB GLN A 32 0.072 4.168 -3.973 1.00 0.00 C ATOM 463 CG GLN A 32 -0.361 2.778 -4.412 1.00 0.00 C ATOM 464 CD GLN A 32 0.792 1.950 -4.946 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.834 1.827 -4.302 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.610 1.377 -6.130 1.00 0.00 N ATOM 0 H GLN A 32 -1.228 3.722 -1.917 1.00 0.00 H new ATOM 0 HA GLN A 32 1.539 3.502 -2.550 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.794 4.830 -3.986 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.786 4.562 -4.696 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.816 2.259 -3.568 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.127 2.866 -5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.270 1.506 -6.629 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.350 0.808 -6.540 1.00 0.00 H new ATOM 475 N VAL A 33 0.421 6.402 -1.601 1.00 0.00 N ATOM 476 CA VAL A 33 0.808 7.764 -1.251 1.00 0.00 C ATOM 477 C VAL A 33 1.964 7.768 -0.257 1.00 0.00 C ATOM 478 O VAL A 33 2.978 8.435 -0.470 1.00 0.00 O ATOM 479 CB VAL A 33 -0.374 8.547 -0.650 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.063 9.946 -0.246 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.531 8.604 -1.636 1.00 0.00 C ATOM 0 H VAL A 33 -0.509 6.132 -1.280 1.00 0.00 H new ATOM 0 HA VAL A 33 1.124 8.250 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.715 8.027 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.785 10.484 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.857 9.879 0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.431 10.479 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.358 9.161 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.206 9.100 -2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.860 7.591 -1.870 1.00 0.00 H new ATOM 491 N LEU A 34 1.806 7.021 0.829 1.00 0.00 N ATOM 492 CA LEU A 34 2.838 6.937 1.857 1.00 0.00 C ATOM 493 C LEU A 34 4.214 6.730 1.233 1.00 0.00 C ATOM 494 O LEU A 34 5.157 7.465 1.526 1.00 0.00 O ATOM 495 CB LEU A 34 2.528 5.796 2.827 1.00 0.00 C ATOM 496 CG LEU A 34 1.202 5.897 3.582 1.00 0.00 C ATOM 497 CD1 LEU A 34 0.913 4.605 4.330 1.00 0.00 C ATOM 498 CD2 LEU A 34 1.224 7.078 4.542 1.00 0.00 C ATOM 0 H LEU A 34 0.973 6.464 1.021 1.00 0.00 H new ATOM 0 HA LEU A 34 2.847 7.879 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.535 4.860 2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.335 5.738 3.557 1.00 0.00 H new ATOM 0 HG LEU A 34 0.404 6.058 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.034 4.696 4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.853 3.779 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.713 4.412 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.273 7.135 5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.032 6.947 5.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.383 7.999 3.982 1.00 0.00 H new ATOM 510 N HIS A 35 4.320 5.726 0.368 1.00 0.00 N ATOM 511 CA HIS A 35 5.581 5.424 -0.300 1.00 0.00 C ATOM 512 C HIS A 35 6.266 6.703 -0.772 1.00 0.00 C ATOM 513 O HIS A 35 7.483 6.844 -0.659 1.00 0.00 O ATOM 514 CB HIS A 35 5.342 4.491 -1.488 1.00 0.00 C ATOM 515 CG HIS A 35 5.118 3.064 -1.094 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.026 2.336 -0.354 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.080 2.230 -1.339 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.558 1.116 -0.162 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.378 1.025 -0.750 1.00 0.00 N ATOM 0 H HIS A 35 3.549 5.109 0.114 1.00 0.00 H new ATOM 0 HA HIS A 35 6.234 4.927 0.417 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.477 4.845 -2.049 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.199 4.544 -2.159 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.185 2.468 -1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.055 0.327 0.383 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.785 0.195 -0.764 1.00 0.00 H new