USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 40 CYS SG : rot -93:sc= -7.15! USER MOD Set 1.2: A 50 MET CE :methyl -136:sc= -4.19! (180deg=-2.71!) USER MOD Single : A 20 GLN : amide:sc= -0.334 X(o=-0.33,f=-0.0044) USER MOD Single : A 21 GLN : amide:sc=-0.00434 X(o=-0.0043,f=-0.055) USER MOD Single : A 23 THR OG1 : rot -82:sc= -0.831 USER MOD Single : A 24 THR OG1 : rot 98:sc= 0.0198 USER MOD Single : A 26 THR OG1 : rot -88:sc= 0.936 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.0016) USER MOD Single : A 36 MET CE :methyl 168:sc= -1.6 (180deg=-2.63) USER MOD Single : A 41 ASN : amide:sc= -0.0832 K(o=-0.083,f=-1.8!) USER MOD Single : A 42 ASN : amide:sc= -0.17 K(o=-0.17,f=-1.4) USER MOD Single : A 43 ASN : amide:sc= -2.12! C(o=-2.1!,f=-14!) USER MOD Single : A 46 MET CE :methyl 142:sc= -1.18 (180deg=-3.23!) USER MOD Single : A 49 THR OG1 : rot 88:sc= 0.127 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.747 -1.499 -1.169 1.00 0.00 N ATOM 185 CA LEU A 18 -5.604 -1.448 -2.064 1.00 0.00 C ATOM 186 C LEU A 18 -4.327 -1.724 -1.269 1.00 0.00 C ATOM 187 O LEU A 18 -3.459 -2.469 -1.721 1.00 0.00 O ATOM 188 CB LEU A 18 -5.580 -0.122 -2.827 1.00 0.00 C ATOM 189 CG LEU A 18 -6.600 0.019 -3.959 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.759 1.483 -4.374 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.232 -0.877 -5.144 1.00 0.00 C ATOM 0 HA LEU A 18 -5.680 -2.225 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.743 0.687 -2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.583 0.016 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.569 -0.318 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.489 1.555 -5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.101 2.068 -3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.800 1.870 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.973 -0.758 -5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.249 -0.595 -5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.211 -1.918 -4.821 1.00 0.00 H new ATOM 203 N ILE A 19 -4.251 -1.107 -0.099 1.00 0.00 N ATOM 204 CA ILE A 19 -3.094 -1.276 0.763 1.00 0.00 C ATOM 205 C ILE A 19 -2.779 -2.767 0.899 1.00 0.00 C ATOM 206 O ILE A 19 -1.629 -3.179 0.748 1.00 0.00 O ATOM 207 CB ILE A 19 -3.315 -0.570 2.102 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.198 0.948 1.947 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.365 -1.112 3.172 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.761 1.669 3.173 1.00 0.00 C ATOM 0 H ILE A 19 -4.973 -0.489 0.272 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.217 -0.803 0.321 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.330 -0.783 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.153 1.223 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.735 1.268 1.054 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.543 -0.593 4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.540 -2.179 3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.334 -0.950 2.858 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.666 2.746 3.037 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.813 1.410 3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.206 1.365 4.061 1.00 0.00 H new ATOM 222 N GLN A 20 -3.820 -3.536 1.184 1.00 0.00 N ATOM 223 CA GLN A 20 -3.668 -4.973 1.342 1.00 0.00 C ATOM 224 C GLN A 20 -3.093 -5.589 0.065 1.00 0.00 C ATOM 225 O GLN A 20 -2.272 -6.503 0.128 1.00 0.00 O ATOM 226 CB GLN A 20 -5.000 -5.627 1.715 1.00 0.00 C ATOM 227 CG GLN A 20 -5.697 -6.195 0.477 1.00 0.00 C ATOM 228 CD GLN A 20 -7.068 -6.772 0.837 1.00 0.00 C ATOM 229 OE1 GLN A 20 -7.392 -7.908 0.532 1.00 0.00 O ATOM 230 NE2 GLN A 20 -7.853 -5.928 1.500 1.00 0.00 N ATOM 0 H GLN A 20 -4.772 -3.191 1.310 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.969 -5.158 2.158 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.828 -6.424 2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.647 -4.894 2.197 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.813 -5.411 -0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.077 -6.972 0.030 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.520 -4.990 1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.788 -6.218 1.785 1.00 0.00 H new ATOM 239 N GLN A 21 -3.546 -5.065 -1.064 1.00 0.00 N ATOM 240 CA GLN A 21 -3.087 -5.552 -2.353 1.00 0.00 C ATOM 241 C GLN A 21 -1.593 -5.270 -2.526 1.00 0.00 C ATOM 242 O GLN A 21 -0.873 -6.065 -3.128 1.00 0.00 O ATOM 243 CB GLN A 21 -3.897 -4.933 -3.494 1.00 0.00 C ATOM 244 CG GLN A 21 -5.397 -5.146 -3.279 1.00 0.00 C ATOM 245 CD GLN A 21 -5.963 -6.131 -4.304 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.401 -7.181 -4.571 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.104 -5.736 -4.862 1.00 0.00 N ATOM 0 H GLN A 21 -4.227 -4.307 -1.113 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.240 -6.631 -2.387 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.683 -3.866 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.595 -5.378 -4.442 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.574 -5.522 -2.271 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.919 -4.192 -3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.521 -4.845 -4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.561 -6.324 -5.559 1.00 0.00 H new ATOM 256 N PHE A 22 -1.171 -4.136 -1.986 1.00 0.00 N ATOM 257 CA PHE A 22 0.224 -3.740 -2.073 1.00 0.00 C ATOM 258 C PHE A 22 1.075 -4.501 -1.054 1.00 0.00 C ATOM 259 O PHE A 22 2.100 -5.082 -1.407 1.00 0.00 O ATOM 260 CB PHE A 22 0.285 -2.245 -1.753 1.00 0.00 C ATOM 261 CG PHE A 22 1.685 -1.640 -1.869 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.516 -1.638 -0.792 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.100 -1.104 -3.048 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.816 -1.077 -0.899 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.400 -0.543 -3.155 1.00 0.00 C ATOM 266 CZ PHE A 22 4.230 -0.541 -2.079 1.00 0.00 C ATOM 0 H PHE A 22 -1.771 -3.479 -1.487 1.00 0.00 H new ATOM 0 HA PHE A 22 0.612 -3.960 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.387 -1.712 -2.426 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.086 -2.085 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.187 -2.063 0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.440 -1.105 -3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.476 -1.076 -0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.729 -0.118 -4.092 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.219 -0.114 -2.161 1.00 0.00 H new ATOM 276 N THR A 23 0.618 -4.474 0.189 1.00 0.00 N ATOM 277 CA THR A 23 1.324 -5.155 1.261 1.00 0.00 C ATOM 278 C THR A 23 1.467 -6.645 0.944 1.00 0.00 C ATOM 279 O THR A 23 2.372 -7.307 1.450 1.00 0.00 O ATOM 280 CB THR A 23 0.578 -4.881 2.568 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.751 -5.326 2.309 1.00 0.00 O ATOM 282 CG2 THR A 23 0.421 -3.385 2.850 1.00 0.00 C ATOM 0 H THR A 23 -0.233 -3.991 0.478 1.00 0.00 H new ATOM 0 HA THR A 23 2.341 -4.778 1.366 1.00 0.00 H new ATOM 0 HB THR A 23 1.109 -5.353 3.395 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.245 -4.623 1.837 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.115 -3.246 3.789 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.406 -2.923 2.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.140 -2.919 2.040 1.00 0.00 H new ATOM 290 N THR A 24 0.561 -7.128 0.107 1.00 0.00 N ATOM 291 CA THR A 24 0.575 -8.528 -0.284 1.00 0.00 C ATOM 292 C THR A 24 1.391 -8.716 -1.564 1.00 0.00 C ATOM 293 O THR A 24 2.202 -9.636 -1.658 1.00 0.00 O ATOM 294 CB THR A 24 -0.876 -8.997 -0.413 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.283 -9.240 0.930 1.00 0.00 O ATOM 296 CG2 THR A 24 -0.991 -10.364 -1.091 1.00 0.00 C ATOM 0 H THR A 24 -0.187 -6.576 -0.311 1.00 0.00 H new ATOM 0 HA THR A 24 1.065 -9.145 0.469 1.00 0.00 H new ATOM 0 HB THR A 24 -1.446 -8.261 -0.980 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.780 -8.465 1.266 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.041 -10.650 -1.158 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.565 -10.310 -2.093 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.449 -11.107 -0.506 1.00 0.00 H new ATOM 304 N ILE A 25 1.148 -7.829 -2.518 1.00 0.00 N ATOM 305 CA ILE A 25 1.850 -7.886 -3.789 1.00 0.00 C ATOM 306 C ILE A 25 3.335 -7.599 -3.560 1.00 0.00 C ATOM 307 O ILE A 25 4.186 -8.433 -3.863 1.00 0.00 O ATOM 308 CB ILE A 25 1.193 -6.951 -4.807 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.184 -7.475 -5.223 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.108 -6.722 -6.011 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.079 -6.334 -5.711 1.00 0.00 C ATOM 0 H ILE A 25 0.475 -7.067 -2.436 1.00 0.00 H new ATOM 0 HA ILE A 25 1.780 -8.886 -4.218 1.00 0.00 H new ATOM 0 HB ILE A 25 1.039 -5.982 -4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.071 -8.217 -6.013 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.656 -7.977 -4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.617 -6.054 -6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.043 -6.273 -5.677 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.316 -7.676 -6.496 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.051 -6.733 -6.001 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.209 -5.606 -4.910 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.615 -5.850 -6.570 1.00 0.00 H new ATOM 323 N THR A 26 3.600 -6.416 -3.025 1.00 0.00 N ATOM 324 CA THR A 26 4.968 -6.008 -2.752 1.00 0.00 C ATOM 325 C THR A 26 5.525 -6.780 -1.554 1.00 0.00 C ATOM 326 O THR A 26 6.587 -7.393 -1.645 1.00 0.00 O ATOM 327 CB THR A 26 4.978 -4.491 -2.555 1.00 0.00 C ATOM 328 OG1 THR A 26 4.437 -4.306 -1.250 1.00 0.00 O ATOM 329 CG2 THR A 26 3.988 -3.774 -3.475 1.00 0.00 C ATOM 0 H THR A 26 2.891 -5.727 -2.773 1.00 0.00 H new ATOM 0 HA THR A 26 5.627 -6.246 -3.587 1.00 0.00 H new ATOM 0 HB THR A 26 5.983 -4.109 -2.736 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.461 -4.236 -1.307 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.036 -2.700 -3.294 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.244 -3.979 -4.515 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.978 -4.132 -3.272 1.00 0.00 H new ATOM 337 N GLY A 27 4.782 -6.725 -0.458 1.00 0.00 N ATOM 338 CA GLY A 27 5.188 -7.411 0.757 1.00 0.00 C ATOM 339 C GLY A 27 5.507 -6.412 1.871 1.00 0.00 C ATOM 340 O GLY A 27 5.947 -6.801 2.951 1.00 0.00 O ATOM 0 H GLY A 27 3.901 -6.216 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.393 -8.082 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.064 -8.028 0.555 1.00 0.00 H new ATOM 344 N ALA A 28 5.273 -5.143 1.569 1.00 0.00 N ATOM 345 CA ALA A 28 5.530 -4.085 2.531 1.00 0.00 C ATOM 346 C ALA A 28 4.458 -4.122 3.622 1.00 0.00 C ATOM 347 O ALA A 28 3.683 -5.074 3.703 1.00 0.00 O ATOM 348 CB ALA A 28 5.579 -2.738 1.807 1.00 0.00 C ATOM 0 H ALA A 28 4.908 -4.824 0.672 1.00 0.00 H new ATOM 0 HA ALA A 28 6.496 -4.231 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.772 -1.944 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.375 -2.754 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.625 -2.556 1.313 1.00 0.00 H new ATOM 354 N SER A 29 4.448 -3.075 4.433 1.00 0.00 N ATOM 355 CA SER A 29 3.484 -2.976 5.516 1.00 0.00 C ATOM 356 C SER A 29 2.373 -1.993 5.139 1.00 0.00 C ATOM 357 O SER A 29 2.528 -1.203 4.209 1.00 0.00 O ATOM 358 CB SER A 29 4.160 -2.540 6.817 1.00 0.00 C ATOM 359 OG SER A 29 3.953 -3.482 7.867 1.00 0.00 O ATOM 0 H SER A 29 5.092 -2.287 4.362 1.00 0.00 H new ATOM 0 HA SER A 29 3.049 -3.962 5.678 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.229 -2.416 6.646 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.771 -1.568 7.120 1.00 0.00 H new ATOM 0 HG SER A 29 4.401 -3.169 8.680 1.00 0.00 H new ATOM 365 N GLU A 30 1.279 -2.074 5.881 1.00 0.00 N ATOM 366 CA GLU A 30 0.143 -1.201 5.637 1.00 0.00 C ATOM 367 C GLU A 30 0.609 0.250 5.497 1.00 0.00 C ATOM 368 O GLU A 30 0.440 0.861 4.443 1.00 0.00 O ATOM 369 CB GLU A 30 -0.902 -1.337 6.747 1.00 0.00 C ATOM 370 CG GLU A 30 -2.114 -2.136 6.264 1.00 0.00 C ATOM 371 CD GLU A 30 -2.622 -3.076 7.358 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.761 -3.660 8.050 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.861 -3.190 7.478 1.00 0.00 O ATOM 0 H GLU A 30 1.155 -2.731 6.652 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.328 -1.503 4.701 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.458 -1.831 7.611 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.221 -0.347 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.910 -1.453 5.968 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.844 -2.713 5.380 1.00 0.00 H new ATOM 380 N SER A 31 1.185 0.759 6.576 1.00 0.00 N ATOM 381 CA SER A 31 1.677 2.126 6.587 1.00 0.00 C ATOM 382 C SER A 31 2.393 2.436 5.271 1.00 0.00 C ATOM 383 O SER A 31 2.098 3.438 4.621 1.00 0.00 O ATOM 384 CB SER A 31 2.616 2.364 7.771 1.00 0.00 C ATOM 385 OG SER A 31 3.045 1.143 8.366 1.00 0.00 O ATOM 0 H SER A 31 1.322 0.249 7.449 1.00 0.00 H new ATOM 0 HA SER A 31 0.823 2.795 6.695 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.486 2.929 7.436 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.109 2.973 8.519 1.00 0.00 H new ATOM 0 HG SER A 31 3.644 1.338 9.117 1.00 0.00 H new ATOM 391 N VAL A 32 3.319 1.557 4.917 1.00 0.00 N ATOM 392 CA VAL A 32 4.079 1.724 3.690 1.00 0.00 C ATOM 393 C VAL A 32 3.125 1.683 2.495 1.00 0.00 C ATOM 394 O VAL A 32 3.092 2.614 1.691 1.00 0.00 O ATOM 395 CB VAL A 32 5.183 0.667 3.610 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.841 0.665 2.229 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.222 0.875 4.713 1.00 0.00 C ATOM 0 H VAL A 32 3.560 0.727 5.458 1.00 0.00 H new ATOM 0 HA VAL A 32 4.575 2.695 3.677 1.00 0.00 H new ATOM 0 HB VAL A 32 4.724 -0.310 3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.622 -0.095 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.091 0.445 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.280 1.644 2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.995 0.111 4.633 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.674 1.861 4.606 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.738 0.802 5.687 1.00 0.00 H new ATOM 407 N GLY A 33 2.373 0.596 2.415 1.00 0.00 N ATOM 408 CA GLY A 33 1.421 0.422 1.332 1.00 0.00 C ATOM 409 C GLY A 33 0.465 1.614 1.245 1.00 0.00 C ATOM 410 O GLY A 33 -0.148 1.848 0.204 1.00 0.00 O ATOM 0 H GLY A 33 2.404 -0.174 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.955 0.310 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.852 -0.495 1.487 1.00 0.00 H new ATOM 414 N LYS A 34 0.367 2.335 2.352 1.00 0.00 N ATOM 415 CA LYS A 34 -0.503 3.496 2.414 1.00 0.00 C ATOM 416 C LYS A 34 0.248 4.720 1.887 1.00 0.00 C ATOM 417 O LYS A 34 -0.315 5.529 1.150 1.00 0.00 O ATOM 418 CB LYS A 34 -1.056 3.677 3.830 1.00 0.00 C ATOM 419 CG LYS A 34 -2.079 4.814 3.878 1.00 0.00 C ATOM 420 CD LYS A 34 -1.666 5.880 4.895 1.00 0.00 C ATOM 421 CE LYS A 34 -2.865 6.733 5.312 1.00 0.00 C ATOM 422 NZ LYS A 34 -2.537 7.537 6.511 1.00 0.00 N ATOM 0 H LYS A 34 0.876 2.137 3.213 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.373 3.354 1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.522 2.750 4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.239 3.889 4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.173 5.265 2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.059 4.416 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.233 5.401 5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.893 6.518 4.465 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.153 7.392 4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.721 6.091 5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.362 8.110 6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.284 6.903 7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.734 8.163 6.300 1.00 0.00 H new ATOM 436 N HIS A 35 1.508 4.818 2.284 1.00 0.00 N ATOM 437 CA HIS A 35 2.343 5.930 1.861 1.00 0.00 C ATOM 438 C HIS A 35 2.608 5.828 0.357 1.00 0.00 C ATOM 439 O HIS A 35 2.673 6.843 -0.335 1.00 0.00 O ATOM 440 CB HIS A 35 3.629 5.990 2.687 1.00 0.00 C ATOM 441 CG HIS A 35 4.621 7.021 2.205 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.728 8.280 2.769 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.550 6.965 1.208 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.681 8.944 2.132 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.189 8.128 1.164 1.00 0.00 N ATOM 0 H HIS A 35 1.972 4.145 2.895 1.00 0.00 H new ATOM 0 HA HIS A 35 1.822 6.870 2.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.373 6.205 3.724 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.104 5.009 2.673 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.735 6.118 0.564 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.000 9.954 2.342 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.936 8.371 0.514 1.00 0.00 H new ATOM 453 N MET A 36 2.755 4.595 -0.103 1.00 0.00 N ATOM 454 CA MET A 36 3.013 4.347 -1.512 1.00 0.00 C ATOM 455 C MET A 36 1.762 4.612 -2.352 1.00 0.00 C ATOM 456 O MET A 36 1.857 5.111 -3.473 1.00 0.00 O ATOM 457 CB MET A 36 3.458 2.896 -1.702 1.00 0.00 C ATOM 458 CG MET A 36 4.544 2.519 -0.692 1.00 0.00 C ATOM 459 SD MET A 36 6.145 2.538 -1.481 1.00 0.00 S ATOM 460 CE MET A 36 6.144 4.195 -2.145 1.00 0.00 C ATOM 0 H MET A 36 2.700 3.756 0.475 1.00 0.00 H new ATOM 0 HA MET A 36 3.801 5.024 -1.843 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.602 2.231 -1.586 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.835 2.757 -2.715 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.533 3.218 0.144 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.343 1.529 -0.282 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.147 4.451 -2.485 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.451 4.250 -2.985 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.833 4.897 -1.371 1.00 0.00 H new ATOM 470 N LEU A 37 0.619 4.267 -1.779 1.00 0.00 N ATOM 471 CA LEU A 37 -0.649 4.462 -2.461 1.00 0.00 C ATOM 472 C LEU A 37 -0.991 5.953 -2.478 1.00 0.00 C ATOM 473 O LEU A 37 -1.276 6.516 -3.534 1.00 0.00 O ATOM 474 CB LEU A 37 -1.736 3.589 -1.831 1.00 0.00 C ATOM 475 CG LEU A 37 -1.832 2.154 -2.355 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.757 1.310 -1.476 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.261 2.135 -3.824 1.00 0.00 C ATOM 0 H LEU A 37 0.544 3.853 -0.850 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.576 4.140 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.565 3.551 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.699 4.076 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.841 1.704 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.808 0.295 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.368 1.285 -0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.755 1.748 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.322 1.104 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.237 2.610 -3.924 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.530 2.678 -4.423 1.00 0.00 H new ATOM 489 N GLU A 38 -0.952 6.550 -1.296 1.00 0.00 N ATOM 490 CA GLU A 38 -1.254 7.965 -1.162 1.00 0.00 C ATOM 491 C GLU A 38 -0.241 8.801 -1.947 1.00 0.00 C ATOM 492 O GLU A 38 -0.504 9.958 -2.270 1.00 0.00 O ATOM 493 CB GLU A 38 -1.284 8.381 0.310 1.00 0.00 C ATOM 494 CG GLU A 38 -2.720 8.429 0.837 1.00 0.00 C ATOM 495 CD GLU A 38 -3.440 9.690 0.355 1.00 0.00 C ATOM 496 OE1 GLU A 38 -3.312 9.991 -0.852 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.101 10.326 1.204 1.00 0.00 O ATOM 0 H GLU A 38 -0.716 6.080 -0.422 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.245 8.146 -1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.699 7.678 0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.818 9.360 0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.264 7.545 0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.712 8.405 1.927 1.00 0.00 H new ATOM 504 N ALA A 39 0.895 8.181 -2.232 1.00 0.00 N ATOM 505 CA ALA A 39 1.948 8.854 -2.974 1.00 0.00 C ATOM 506 C ALA A 39 1.739 8.622 -4.472 1.00 0.00 C ATOM 507 O ALA A 39 2.552 9.051 -5.290 1.00 0.00 O ATOM 508 CB ALA A 39 3.311 8.355 -2.491 1.00 0.00 C ATOM 0 H ALA A 39 1.109 7.221 -1.963 1.00 0.00 H new ATOM 0 HA ALA A 39 1.914 9.929 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.101 8.859 -3.047 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.421 8.570 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.383 7.280 -2.653 1.00 0.00 H new ATOM 514 N CYS A 40 0.645 7.943 -4.786 1.00 0.00 N ATOM 515 CA CYS A 40 0.319 7.649 -6.171 1.00 0.00 C ATOM 516 C CYS A 40 -1.187 7.839 -6.361 1.00 0.00 C ATOM 517 O CYS A 40 -1.795 7.193 -7.213 1.00 0.00 O ATOM 518 CB CYS A 40 0.772 6.244 -6.573 1.00 0.00 C ATOM 519 SG CYS A 40 2.550 6.261 -7.009 1.00 0.00 S ATOM 0 H CYS A 40 -0.026 7.588 -4.105 1.00 0.00 H new ATOM 0 HA CYS A 40 0.856 8.334 -6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.597 5.548 -5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.184 5.892 -7.421 1.00 0.00 H new ATOM 0 HG CYS A 40 2.681 6.439 -8.290 1.00 0.00 H new ATOM 525 N ASN A 41 -1.745 8.729 -5.553 1.00 0.00 N ATOM 526 CA ASN A 41 -3.169 9.012 -5.622 1.00 0.00 C ATOM 527 C ASN A 41 -3.953 7.715 -5.413 1.00 0.00 C ATOM 528 O ASN A 41 -4.862 7.404 -6.181 1.00 0.00 O ATOM 529 CB ASN A 41 -3.552 9.581 -6.989 1.00 0.00 C ATOM 530 CG ASN A 41 -3.357 11.098 -7.026 1.00 0.00 C ATOM 531 OD1 ASN A 41 -2.912 11.716 -6.073 1.00 0.00 O ATOM 532 ND2 ASN A 41 -3.714 11.661 -8.177 1.00 0.00 N ATOM 0 H ASN A 41 -1.237 9.263 -4.848 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.405 9.743 -4.848 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.945 9.114 -7.764 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.592 9.339 -7.209 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.622 12.669 -8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.080 11.085 -8.935 1.00 0.00 H new ATOM 539 N ASN A 42 -3.572 6.992 -4.369 1.00 0.00 N ATOM 540 CA ASN A 42 -4.228 5.736 -4.049 1.00 0.00 C ATOM 541 C ASN A 42 -4.276 4.857 -5.301 1.00 0.00 C ATOM 542 O ASN A 42 -5.353 4.467 -5.749 1.00 0.00 O ATOM 543 CB ASN A 42 -5.666 5.969 -3.580 1.00 0.00 C ATOM 544 CG ASN A 42 -5.738 7.136 -2.594 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.772 7.489 -1.937 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.934 7.714 -2.526 1.00 0.00 N ATOM 0 H ASN A 42 -2.817 7.253 -3.734 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.662 5.254 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.304 6.174 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.049 5.065 -3.107 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.084 8.502 -1.896 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.701 7.369 -3.104 1.00 0.00 H new ATOM 553 N ASN A 43 -3.095 4.572 -5.831 1.00 0.00 N ATOM 554 CA ASN A 43 -2.989 3.747 -7.022 1.00 0.00 C ATOM 555 C ASN A 43 -2.001 2.609 -6.762 1.00 0.00 C ATOM 556 O ASN A 43 -0.794 2.834 -6.689 1.00 0.00 O ATOM 557 CB ASN A 43 -2.471 4.560 -8.210 1.00 0.00 C ATOM 558 CG ASN A 43 -2.552 3.749 -9.506 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.251 2.568 -9.548 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.973 4.448 -10.556 1.00 0.00 N ATOM 0 H ASN A 43 -2.204 4.898 -5.457 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.981 3.360 -7.254 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.055 5.475 -8.312 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.439 4.860 -8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.060 3.997 -11.467 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.209 5.435 -10.450 1.00 0.00 H new ATOM 567 N LEU A 44 -2.550 1.410 -6.628 1.00 0.00 N ATOM 568 CA LEU A 44 -1.732 0.236 -6.377 1.00 0.00 C ATOM 569 C LEU A 44 -0.756 0.042 -7.539 1.00 0.00 C ATOM 570 O LEU A 44 0.457 0.021 -7.338 1.00 0.00 O ATOM 571 CB LEU A 44 -2.615 -0.984 -6.105 1.00 0.00 C ATOM 572 CG LEU A 44 -1.889 -2.327 -5.998 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.274 -2.508 -4.609 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.819 -3.484 -6.369 1.00 0.00 C ATOM 0 H LEU A 44 -3.552 1.227 -6.689 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.133 0.374 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.160 -0.813 -5.177 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.356 -1.056 -6.901 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.069 -2.331 -6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.764 -3.470 -4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.558 -1.708 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.061 -2.475 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.278 -4.427 -6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.674 -3.494 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.168 -3.356 -7.394 1.00 0.00 H new ATOM 586 N GLU A 45 -1.322 -0.095 -8.729 1.00 0.00 N ATOM 587 CA GLU A 45 -0.517 -0.287 -9.923 1.00 0.00 C ATOM 588 C GLU A 45 0.703 0.635 -9.894 1.00 0.00 C ATOM 589 O GLU A 45 1.838 0.172 -9.999 1.00 0.00 O ATOM 590 CB GLU A 45 -1.348 -0.057 -11.187 1.00 0.00 C ATOM 591 CG GLU A 45 -2.092 -1.331 -11.593 1.00 0.00 C ATOM 592 CD GLU A 45 -1.559 -1.879 -12.918 1.00 0.00 C ATOM 593 OE1 GLU A 45 -1.691 -1.153 -13.927 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.031 -3.011 -12.893 1.00 0.00 O ATOM 0 H GLU A 45 -2.329 -0.077 -8.892 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.168 -1.319 -9.940 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.063 0.747 -11.015 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.698 0.264 -12.001 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.982 -2.085 -10.813 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.158 -1.120 -11.685 1.00 0.00 H new ATOM 601 N MET A 46 0.428 1.923 -9.751 1.00 0.00 N ATOM 602 CA MET A 46 1.490 2.915 -9.707 1.00 0.00 C ATOM 603 C MET A 46 2.402 2.688 -8.499 1.00 0.00 C ATOM 604 O MET A 46 3.611 2.519 -8.653 1.00 0.00 O ATOM 605 CB MET A 46 0.878 4.315 -9.629 1.00 0.00 C ATOM 606 CG MET A 46 1.226 5.135 -10.873 1.00 0.00 C ATOM 607 SD MET A 46 1.508 6.839 -10.422 1.00 0.00 S ATOM 608 CE MET A 46 -0.106 7.263 -9.788 1.00 0.00 C ATOM 0 H MET A 46 -0.515 2.303 -9.664 1.00 0.00 H new ATOM 0 HA MET A 46 2.088 2.820 -10.613 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.205 4.238 -9.531 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.243 4.826 -8.738 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.115 4.725 -11.352 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.415 5.072 -11.599 1.00 0.00 H new ATOM 0 HE1 MET A 46 0.003 7.918 -8.923 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.678 7.776 -10.562 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.631 6.355 -9.492 1.00 0.00 H new ATOM 618 N ALA A 47 1.788 2.691 -7.325 1.00 0.00 N ATOM 619 CA ALA A 47 2.529 2.488 -6.092 1.00 0.00 C ATOM 620 C ALA A 47 3.460 1.284 -6.254 1.00 0.00 C ATOM 621 O ALA A 47 4.662 1.387 -6.015 1.00 0.00 O ATOM 622 CB ALA A 47 1.550 2.316 -4.930 1.00 0.00 C ATOM 0 H ALA A 47 0.785 2.831 -7.202 1.00 0.00 H new ATOM 0 HA ALA A 47 3.149 3.356 -5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.106 2.164 -4.005 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.933 3.210 -4.839 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.912 1.452 -5.116 1.00 0.00 H new ATOM 628 N VAL A 48 2.868 0.170 -6.660 1.00 0.00 N ATOM 629 CA VAL A 48 3.629 -1.052 -6.857 1.00 0.00 C ATOM 630 C VAL A 48 4.808 -0.769 -7.790 1.00 0.00 C ATOM 631 O VAL A 48 5.960 -1.007 -7.430 1.00 0.00 O ATOM 632 CB VAL A 48 2.711 -2.162 -7.373 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.524 -3.368 -7.850 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.695 -2.574 -6.306 1.00 0.00 C ATOM 0 H VAL A 48 1.871 0.088 -6.858 1.00 0.00 H new ATOM 0 HA VAL A 48 4.041 -1.402 -5.911 1.00 0.00 H new ATOM 0 HB VAL A 48 2.159 -1.770 -8.227 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.848 -4.143 -8.212 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.190 -3.062 -8.657 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.114 -3.760 -7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.055 -3.364 -6.699 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.221 -2.938 -5.424 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.084 -1.714 -6.034 1.00 0.00 H new ATOM 644 N THR A 49 4.479 -0.265 -8.970 1.00 0.00 N ATOM 645 CA THR A 49 5.497 0.052 -9.958 1.00 0.00 C ATOM 646 C THR A 49 6.535 1.007 -9.366 1.00 0.00 C ATOM 647 O THR A 49 7.730 0.869 -9.624 1.00 0.00 O ATOM 648 CB THR A 49 4.795 0.611 -11.197 1.00 0.00 C ATOM 649 OG1 THR A 49 4.192 -0.531 -11.799 1.00 0.00 O ATOM 650 CG2 THR A 49 5.782 1.111 -12.254 1.00 0.00 C ATOM 0 H THR A 49 3.522 -0.068 -9.265 1.00 0.00 H new ATOM 0 HA THR A 49 6.052 -0.838 -10.254 1.00 0.00 H new ATOM 0 HB THR A 49 4.134 1.426 -10.903 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.300 -0.669 -11.418 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.232 1.497 -13.112 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.397 1.905 -11.831 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.421 0.288 -12.573 1.00 0.00 H new ATOM 658 N MET A 50 6.042 1.955 -8.582 1.00 0.00 N ATOM 659 CA MET A 50 6.912 2.932 -7.950 1.00 0.00 C ATOM 660 C MET A 50 7.818 2.269 -6.912 1.00 0.00 C ATOM 661 O MET A 50 9.039 2.411 -6.967 1.00 0.00 O ATOM 662 CB MET A 50 6.062 4.010 -7.274 1.00 0.00 C ATOM 663 CG MET A 50 5.234 4.782 -8.303 1.00 0.00 C ATOM 664 SD MET A 50 5.551 6.533 -8.152 1.00 0.00 S ATOM 665 CE MET A 50 5.450 6.715 -6.379 1.00 0.00 C ATOM 0 H MET A 50 5.051 2.067 -8.370 1.00 0.00 H new ATOM 0 HA MET A 50 7.541 3.382 -8.718 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.400 3.549 -6.541 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.708 4.700 -6.731 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.483 4.444 -9.309 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.173 4.582 -8.153 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.870 7.606 -6.137 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.964 5.838 -5.950 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.454 6.812 -5.965 1.00 0.00 H new ATOM 675 N PHE A 51 7.186 1.560 -5.988 1.00 0.00 N ATOM 676 CA PHE A 51 7.921 0.874 -4.939 1.00 0.00 C ATOM 677 C PHE A 51 8.833 -0.206 -5.523 1.00 0.00 C ATOM 678 O PHE A 51 9.993 -0.322 -5.132 1.00 0.00 O ATOM 679 CB PHE A 51 6.886 0.213 -4.027 1.00 0.00 C ATOM 680 CG PHE A 51 7.488 -0.719 -2.974 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.081 -0.200 -1.865 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.432 -2.067 -3.147 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.641 -1.065 -0.888 1.00 0.00 C ATOM 684 CE2 PHE A 51 7.992 -2.932 -2.169 1.00 0.00 C ATOM 685 CZ PHE A 51 8.584 -2.412 -1.061 1.00 0.00 C ATOM 0 H PHE A 51 6.173 1.446 -5.944 1.00 0.00 H new ATOM 0 HA PHE A 51 8.546 1.584 -4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.312 0.991 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.186 -0.354 -4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.126 0.870 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 51 6.962 -2.480 -4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.112 -0.653 -0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.947 -4.002 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.009 -3.070 -0.318 1.00 0.00 H new ATOM 695 N LEU A 52 8.273 -0.970 -6.450 1.00 0.00 N ATOM 696 CA LEU A 52 9.021 -2.038 -7.092 1.00 0.00 C ATOM 697 C LEU A 52 10.253 -1.448 -7.781 1.00 0.00 C ATOM 698 O LEU A 52 11.350 -1.993 -7.671 1.00 0.00 O ATOM 699 CB LEU A 52 8.115 -2.837 -8.030 1.00 0.00 C ATOM 700 CG LEU A 52 7.237 -3.902 -7.369 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.548 -4.774 -8.420 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.044 -4.736 -6.372 1.00 0.00 C ATOM 0 H LEU A 52 7.310 -0.871 -6.772 1.00 0.00 H new ATOM 0 HA LEU A 52 9.381 -2.751 -6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.467 -2.138 -8.560 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.740 -3.323 -8.779 1.00 0.00 H new ATOM 0 HG LEU A 52 6.453 -3.397 -6.806 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.930 -5.522 -7.924 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.921 -4.150 -9.056 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.301 -5.272 -9.030 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.397 -5.485 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.863 -5.232 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.448 -4.085 -5.596 1.00 0.00 H new