USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 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 87:sc= -1.6 USER MOD Set 1.2: A 50 MET CE :methyl -107:sc= -1.02 (180deg=-1.03) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.0138 X(o=-0.014,f=-0.03) USER MOD Single : A 23 THR OG1 : rot -96:sc= 0.431 USER MOD Single : A 24 THR OG1 : rot 95:sc= 0.524 USER MOD Single : A 26 THR OG1 : rot -87:sc= 0.631! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00516 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0799 X(o=-0.08,f=0) USER MOD Single : A 36 MET CE :methyl 165:sc= -1.62 (180deg=-2.55!) USER MOD Single : A 41 ASN : amide:sc= -0.0077 X(o=-0.0077,f=-0.18) USER MOD Single : A 42 ASN : amide:sc= -0.0599 K(o=-0.06,f=-0.83) USER MOD Single : A 43 ASN : amide:sc= -4.95! C(o=-4.9!,f=-18!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 92:sc= 0.861 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.601 -1.515 -1.332 1.00 0.00 N ATOM 185 CA LEU A 18 -5.404 -1.396 -2.146 1.00 0.00 C ATOM 186 C LEU A 18 -4.179 -1.744 -1.298 1.00 0.00 C ATOM 187 O LEU A 18 -3.357 -2.567 -1.696 1.00 0.00 O ATOM 188 CB LEU A 18 -5.331 -0.011 -2.793 1.00 0.00 C ATOM 189 CG LEU A 18 -6.325 0.254 -3.925 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.560 1.754 -4.109 1.00 0.00 C ATOM 191 CD2 LEU A 18 -5.870 -0.419 -5.222 1.00 0.00 C ATOM 0 HA LEU A 18 -5.433 -2.107 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.486 0.739 -2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.323 0.134 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.282 -0.190 -3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.271 1.914 -4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.961 2.175 -3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.617 2.243 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.594 -0.215 -6.011 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.896 -0.026 -5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.796 -1.495 -5.067 1.00 0.00 H new ATOM 203 N ILE A 19 -4.096 -1.099 -0.144 1.00 0.00 N ATOM 204 CA ILE A 19 -2.985 -1.330 0.764 1.00 0.00 C ATOM 205 C ILE A 19 -2.737 -2.834 0.887 1.00 0.00 C ATOM 206 O ILE A 19 -1.599 -3.290 0.782 1.00 0.00 O ATOM 207 CB ILE A 19 -3.236 -0.636 2.105 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.250 0.885 1.942 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.221 -1.091 3.156 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.404 1.580 3.296 1.00 0.00 C ATOM 0 H ILE A 19 -4.780 -0.417 0.183 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.071 -0.887 0.368 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.223 -0.930 2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.326 1.212 1.465 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.069 1.176 1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.422 -0.583 4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.304 -2.168 3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.214 -0.846 2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.411 2.660 3.152 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.340 1.270 3.760 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.571 1.306 3.943 1.00 0.00 H new ATOM 222 N GLN A 20 -3.820 -3.564 1.109 1.00 0.00 N ATOM 223 CA GLN A 20 -3.734 -5.008 1.247 1.00 0.00 C ATOM 224 C GLN A 20 -3.082 -5.622 0.006 1.00 0.00 C ATOM 225 O GLN A 20 -2.196 -6.467 0.120 1.00 0.00 O ATOM 226 CB GLN A 20 -5.114 -5.618 1.500 1.00 0.00 C ATOM 227 CG GLN A 20 -5.485 -5.538 2.982 1.00 0.00 C ATOM 228 CD GLN A 20 -5.614 -6.936 3.591 1.00 0.00 C ATOM 229 OE1 GLN A 20 -6.569 -7.658 3.357 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.602 -7.276 4.385 1.00 0.00 N ATOM 0 H GLN A 20 -4.762 -3.183 1.197 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.109 -5.234 2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.862 -5.094 0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.121 -6.658 1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.725 -4.971 3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.426 -4.999 3.097 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.833 -6.624 4.539 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.595 -8.189 4.840 1.00 0.00 H new ATOM 239 N GLN A 21 -3.547 -5.174 -1.151 1.00 0.00 N ATOM 240 CA GLN A 21 -3.021 -5.669 -2.411 1.00 0.00 C ATOM 241 C GLN A 21 -1.524 -5.370 -2.515 1.00 0.00 C ATOM 242 O GLN A 21 -0.765 -6.166 -3.067 1.00 0.00 O ATOM 243 CB GLN A 21 -3.783 -5.071 -3.596 1.00 0.00 C ATOM 244 CG GLN A 21 -5.294 -5.135 -3.364 1.00 0.00 C ATOM 245 CD GLN A 21 -5.968 -6.046 -4.392 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.564 -7.174 -4.621 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.016 -5.495 -4.998 1.00 0.00 N ATOM 0 H GLN A 21 -4.283 -4.473 -1.242 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.159 -6.750 -2.441 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.478 -4.035 -3.744 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.528 -5.612 -4.507 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.496 -5.504 -2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.718 -4.133 -3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.302 -4.545 -4.759 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.534 -6.022 -5.701 1.00 0.00 H new ATOM 256 N PHE A 22 -1.144 -4.220 -1.977 1.00 0.00 N ATOM 257 CA PHE A 22 0.249 -3.806 -2.003 1.00 0.00 C ATOM 258 C PHE A 22 1.076 -4.603 -0.991 1.00 0.00 C ATOM 259 O PHE A 22 2.100 -5.187 -1.344 1.00 0.00 O ATOM 260 CB PHE A 22 0.283 -2.326 -1.619 1.00 0.00 C ATOM 261 CG PHE A 22 1.664 -1.680 -1.749 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.075 -1.191 -2.950 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.480 -1.596 -0.665 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.357 -0.592 -3.071 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.762 -0.997 -0.786 1.00 0.00 C ATOM 266 CZ PHE A 22 4.173 -0.508 -1.987 1.00 0.00 C ATOM 0 H PHE A 22 -1.776 -3.562 -1.521 1.00 0.00 H new ATOM 0 HA PHE A 22 0.671 -3.979 -2.993 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.422 -1.782 -2.248 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.061 -2.220 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.427 -1.258 -3.811 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.153 -1.985 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.684 -0.203 -4.024 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.410 -0.930 0.075 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.148 -0.053 -2.079 1.00 0.00 H new ATOM 276 N THR A 23 0.601 -4.600 0.246 1.00 0.00 N ATOM 277 CA THR A 23 1.284 -5.315 1.311 1.00 0.00 C ATOM 278 C THR A 23 1.363 -6.808 0.986 1.00 0.00 C ATOM 279 O THR A 23 2.183 -7.528 1.554 1.00 0.00 O ATOM 280 CB THR A 23 0.557 -5.016 2.623 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.817 -5.240 2.317 1.00 0.00 O ATOM 282 CG2 THR A 23 0.618 -3.535 3.002 1.00 0.00 C ATOM 0 H THR A 23 -0.248 -4.114 0.534 1.00 0.00 H new ATOM 0 HA THR A 23 2.317 -4.982 1.412 1.00 0.00 H new ATOM 0 HB THR A 23 0.993 -5.613 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.244 -4.389 2.086 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.087 -3.377 3.941 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.658 -3.232 3.118 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.152 -2.939 2.217 1.00 0.00 H new ATOM 290 N THR A 24 0.499 -7.229 0.074 1.00 0.00 N ATOM 291 CA THR A 24 0.460 -8.623 -0.333 1.00 0.00 C ATOM 292 C THR A 24 1.358 -8.848 -1.552 1.00 0.00 C ATOM 293 O THR A 24 2.216 -9.729 -1.540 1.00 0.00 O ATOM 294 CB THR A 24 -1.002 -9.004 -0.577 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.555 -9.112 0.732 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.151 -10.410 -1.162 1.00 0.00 C ATOM 0 H THR A 24 -0.180 -6.629 -0.395 1.00 0.00 H new ATOM 0 HA THR A 24 0.855 -9.274 0.447 1.00 0.00 H new ATOM 0 HB THR A 24 -1.458 -8.280 -1.252 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.978 -8.263 0.980 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.207 -10.630 -1.316 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.626 -10.465 -2.116 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.725 -11.138 -0.472 1.00 0.00 H new ATOM 304 N ILE A 25 1.128 -8.036 -2.574 1.00 0.00 N ATOM 305 CA ILE A 25 1.906 -8.136 -3.797 1.00 0.00 C ATOM 306 C ILE A 25 3.383 -7.898 -3.479 1.00 0.00 C ATOM 307 O ILE A 25 4.210 -8.794 -3.643 1.00 0.00 O ATOM 308 CB ILE A 25 1.347 -7.193 -4.865 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.027 -7.664 -5.347 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.335 -7.028 -6.021 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.934 -6.473 -5.664 1.00 0.00 C ATOM 0 H ILE A 25 0.415 -7.307 -2.580 1.00 0.00 H new ATOM 0 HA ILE A 25 1.828 -9.139 -4.217 1.00 0.00 H new ATOM 0 HB ILE A 25 1.210 -6.209 -4.416 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.088 -8.285 -6.236 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.491 -8.286 -4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.914 -6.353 -6.766 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.270 -6.614 -5.644 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.526 -7.999 -6.478 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.904 -6.835 -6.004 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.067 -5.868 -4.767 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.478 -5.867 -6.447 1.00 0.00 H new ATOM 323 N THR A 26 3.670 -6.685 -3.028 1.00 0.00 N ATOM 324 CA THR A 26 5.034 -6.318 -2.685 1.00 0.00 C ATOM 325 C THR A 26 5.500 -7.093 -1.451 1.00 0.00 C ATOM 326 O THR A 26 6.484 -7.829 -1.512 1.00 0.00 O ATOM 327 CB THR A 26 5.083 -4.799 -2.503 1.00 0.00 C ATOM 328 OG1 THR A 26 4.421 -4.577 -1.261 1.00 0.00 O ATOM 329 CG2 THR A 26 4.217 -4.059 -3.525 1.00 0.00 C ATOM 0 H THR A 26 2.982 -5.944 -2.892 1.00 0.00 H new ATOM 0 HA THR A 26 5.728 -6.587 -3.481 1.00 0.00 H new ATOM 0 HB THR A 26 6.114 -4.456 -2.585 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.457 -4.494 -1.415 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.287 -2.985 -3.352 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.567 -4.288 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.179 -4.376 -3.420 1.00 0.00 H new ATOM 337 N GLY A 27 4.773 -6.901 -0.361 1.00 0.00 N ATOM 338 CA GLY A 27 5.100 -7.572 0.885 1.00 0.00 C ATOM 339 C GLY A 27 5.454 -6.561 1.977 1.00 0.00 C ATOM 340 O GLY A 27 5.960 -6.934 3.034 1.00 0.00 O ATOM 0 H GLY A 27 3.958 -6.290 -0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.254 -8.180 1.208 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.938 -8.251 0.727 1.00 0.00 H new ATOM 344 N ALA A 28 5.174 -5.299 1.684 1.00 0.00 N ATOM 345 CA ALA A 28 5.456 -4.231 2.627 1.00 0.00 C ATOM 346 C ALA A 28 4.315 -4.138 3.642 1.00 0.00 C ATOM 347 O ALA A 28 3.317 -4.846 3.526 1.00 0.00 O ATOM 348 CB ALA A 28 5.668 -2.921 1.866 1.00 0.00 C ATOM 0 H ALA A 28 4.755 -4.993 0.806 1.00 0.00 H new ATOM 0 HA ALA A 28 6.372 -4.439 3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.880 -2.119 2.574 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.508 -3.031 1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.768 -2.678 1.301 1.00 0.00 H new ATOM 354 N SER A 29 4.502 -3.259 4.616 1.00 0.00 N ATOM 355 CA SER A 29 3.501 -3.064 5.651 1.00 0.00 C ATOM 356 C SER A 29 2.419 -2.102 5.157 1.00 0.00 C ATOM 357 O SER A 29 2.582 -1.455 4.124 1.00 0.00 O ATOM 358 CB SER A 29 4.136 -2.534 6.938 1.00 0.00 C ATOM 359 OG SER A 29 5.090 -3.445 7.477 1.00 0.00 O ATOM 0 H SER A 29 5.332 -2.674 4.710 1.00 0.00 H new ATOM 0 HA SER A 29 3.046 -4.029 5.874 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.621 -1.579 6.736 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.356 -2.346 7.676 1.00 0.00 H new ATOM 0 HG SER A 29 5.474 -3.070 8.297 1.00 0.00 H new ATOM 365 N GLU A 30 1.336 -2.039 5.919 1.00 0.00 N ATOM 366 CA GLU A 30 0.227 -1.167 5.572 1.00 0.00 C ATOM 367 C GLU A 30 0.693 0.289 5.520 1.00 0.00 C ATOM 368 O GLU A 30 0.547 0.955 4.495 1.00 0.00 O ATOM 369 CB GLU A 30 -0.932 -1.337 6.556 1.00 0.00 C ATOM 370 CG GLU A 30 -1.813 -2.525 6.166 1.00 0.00 C ATOM 371 CD GLU A 30 -1.602 -3.701 7.122 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.426 -4.088 7.295 1.00 0.00 O ATOM 373 OE2 GLU A 30 -2.621 -4.187 7.659 1.00 0.00 O ATOM 0 H GLU A 30 1.204 -2.578 6.775 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.135 -1.448 4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.540 -1.485 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.531 -0.427 6.578 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.861 -2.225 6.179 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.582 -2.834 5.147 1.00 0.00 H new ATOM 380 N SER A 31 1.244 0.742 6.636 1.00 0.00 N ATOM 381 CA SER A 31 1.732 2.107 6.730 1.00 0.00 C ATOM 382 C SER A 31 2.491 2.480 5.455 1.00 0.00 C ATOM 383 O SER A 31 2.341 3.588 4.941 1.00 0.00 O ATOM 384 CB SER A 31 2.631 2.287 7.955 1.00 0.00 C ATOM 385 OG SER A 31 2.055 1.720 9.129 1.00 0.00 O ATOM 0 H SER A 31 1.363 0.187 7.484 1.00 0.00 H new ATOM 0 HA SER A 31 0.874 2.770 6.842 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.599 1.823 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.814 3.349 8.118 1.00 0.00 H new ATOM 0 HG SER A 31 2.660 1.854 9.888 1.00 0.00 H new ATOM 391 N VAL A 32 3.290 1.535 4.982 1.00 0.00 N ATOM 392 CA VAL A 32 4.073 1.751 3.777 1.00 0.00 C ATOM 393 C VAL A 32 3.132 1.851 2.575 1.00 0.00 C ATOM 394 O VAL A 32 3.193 2.815 1.813 1.00 0.00 O ATOM 395 CB VAL A 32 5.119 0.645 3.628 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.803 0.718 2.261 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.147 0.705 4.759 1.00 0.00 C ATOM 0 H VAL A 32 3.412 0.618 5.411 1.00 0.00 H new ATOM 0 HA VAL A 32 4.621 2.691 3.840 1.00 0.00 H new ATOM 0 HB VAL A 32 4.604 -0.313 3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.542 -0.079 2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.057 0.602 1.474 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.297 1.683 2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.879 -0.092 4.628 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.654 1.670 4.739 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.642 0.581 5.717 1.00 0.00 H new ATOM 407 N GLY A 33 2.285 0.842 2.441 1.00 0.00 N ATOM 408 CA GLY A 33 1.333 0.804 1.344 1.00 0.00 C ATOM 409 C GLY A 33 0.452 2.055 1.339 1.00 0.00 C ATOM 410 O GLY A 33 -0.078 2.441 0.298 1.00 0.00 O ATOM 0 H GLY A 33 2.238 0.044 3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.867 0.727 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.708 -0.085 1.431 1.00 0.00 H new ATOM 414 N LYS A 34 0.323 2.653 2.514 1.00 0.00 N ATOM 415 CA LYS A 34 -0.485 3.852 2.658 1.00 0.00 C ATOM 416 C LYS A 34 0.304 5.058 2.144 1.00 0.00 C ATOM 417 O LYS A 34 -0.274 5.992 1.591 1.00 0.00 O ATOM 418 CB LYS A 34 -0.967 4.003 4.102 1.00 0.00 C ATOM 419 CG LYS A 34 -2.239 4.851 4.170 1.00 0.00 C ATOM 420 CD LYS A 34 -2.363 5.546 5.528 1.00 0.00 C ATOM 421 CE LYS A 34 -3.791 6.040 5.762 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.838 6.961 6.920 1.00 0.00 N ATOM 0 H LYS A 34 0.764 2.330 3.375 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.387 3.778 2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.158 3.019 4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.185 4.466 4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.226 5.597 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.111 4.219 4.000 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.079 4.855 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.671 6.387 5.575 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.157 6.549 4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.452 5.191 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.815 7.287 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.509 6.464 7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.223 7.780 6.737 1.00 0.00 H new ATOM 436 N HIS A 35 1.612 4.998 2.344 1.00 0.00 N ATOM 437 CA HIS A 35 2.486 6.073 1.907 1.00 0.00 C ATOM 438 C HIS A 35 2.715 5.967 0.398 1.00 0.00 C ATOM 439 O HIS A 35 2.814 6.982 -0.291 1.00 0.00 O ATOM 440 CB HIS A 35 3.791 6.072 2.706 1.00 0.00 C ATOM 441 CG HIS A 35 4.815 7.065 2.212 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.978 8.318 2.776 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.727 6.976 1.201 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.947 8.947 2.126 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.409 8.113 1.150 1.00 0.00 N ATOM 0 H HIS A 35 2.088 4.221 2.803 1.00 0.00 H new ATOM 0 HA HIS A 35 2.010 7.034 2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.566 6.288 3.750 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.224 5.072 2.673 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.870 6.124 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.307 9.944 2.333 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.156 8.328 0.490 1.00 0.00 H new ATOM 453 N MET A 36 2.794 4.731 -0.071 1.00 0.00 N ATOM 454 CA MET A 36 3.010 4.479 -1.486 1.00 0.00 C ATOM 455 C MET A 36 1.752 4.795 -2.297 1.00 0.00 C ATOM 456 O MET A 36 1.836 5.370 -3.381 1.00 0.00 O ATOM 457 CB MET A 36 3.395 3.013 -1.691 1.00 0.00 C ATOM 458 CG MET A 36 4.489 2.591 -0.708 1.00 0.00 C ATOM 459 SD MET A 36 6.071 2.556 -1.533 1.00 0.00 S ATOM 460 CE MET A 36 6.123 4.221 -2.174 1.00 0.00 C ATOM 0 H MET A 36 2.712 3.892 0.504 1.00 0.00 H new ATOM 0 HA MET A 36 3.815 5.127 -1.832 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.517 2.381 -1.557 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.742 2.864 -2.713 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.523 3.286 0.131 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.261 1.607 -0.298 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.140 4.460 -2.484 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.454 4.302 -3.031 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.807 4.919 -1.399 1.00 0.00 H new ATOM 470 N LEU A 37 0.614 4.405 -1.741 1.00 0.00 N ATOM 471 CA LEU A 37 -0.660 4.639 -2.399 1.00 0.00 C ATOM 472 C LEU A 37 -1.051 6.110 -2.236 1.00 0.00 C ATOM 473 O LEU A 37 -1.875 6.624 -2.990 1.00 0.00 O ATOM 474 CB LEU A 37 -1.717 3.661 -1.883 1.00 0.00 C ATOM 475 CG LEU A 37 -1.642 2.238 -2.439 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.272 1.236 -1.469 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.269 2.159 -3.832 1.00 0.00 C ATOM 0 H LEU A 37 0.548 3.928 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.577 4.447 -3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.637 3.610 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.702 4.068 -2.112 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.591 1.968 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.205 0.232 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.741 1.268 -0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.319 1.494 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.202 1.136 -4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.316 2.457 -3.777 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.736 2.827 -4.509 1.00 0.00 H new ATOM 489 N GLU A 38 -0.440 6.745 -1.246 1.00 0.00 N ATOM 490 CA GLU A 38 -0.714 8.145 -0.974 1.00 0.00 C ATOM 491 C GLU A 38 -0.025 9.032 -2.013 1.00 0.00 C ATOM 492 O GLU A 38 -0.424 10.177 -2.220 1.00 0.00 O ATOM 493 CB GLU A 38 -0.280 8.524 0.443 1.00 0.00 C ATOM 494 CG GLU A 38 -1.443 8.387 1.428 1.00 0.00 C ATOM 495 CD GLU A 38 -0.960 8.535 2.872 1.00 0.00 C ATOM 496 OE1 GLU A 38 0.197 8.136 3.126 1.00 0.00 O ATOM 497 OE2 GLU A 38 -1.758 9.043 3.689 1.00 0.00 O ATOM 0 H GLU A 38 0.244 6.315 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.790 8.304 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.545 7.885 0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.090 9.549 0.452 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.197 9.145 1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.921 7.416 1.299 1.00 0.00 H new ATOM 504 N ALA A 39 0.997 8.469 -2.640 1.00 0.00 N ATOM 505 CA ALA A 39 1.745 9.195 -3.653 1.00 0.00 C ATOM 506 C ALA A 39 1.362 8.669 -5.038 1.00 0.00 C ATOM 507 O ALA A 39 2.003 9.006 -6.033 1.00 0.00 O ATOM 508 CB ALA A 39 3.244 9.063 -3.374 1.00 0.00 C ATOM 0 H ALA A 39 1.325 7.519 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 39 1.500 10.257 -3.623 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.805 9.607 -4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.469 9.477 -2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.527 8.011 -3.398 1.00 0.00 H new ATOM 514 N CYS A 40 0.319 7.853 -5.058 1.00 0.00 N ATOM 515 CA CYS A 40 -0.158 7.278 -6.305 1.00 0.00 C ATOM 516 C CYS A 40 -1.671 7.488 -6.383 1.00 0.00 C ATOM 517 O CYS A 40 -2.380 6.697 -7.004 1.00 0.00 O ATOM 518 CB CYS A 40 0.220 5.800 -6.427 1.00 0.00 C ATOM 519 SG CYS A 40 2.039 5.612 -6.360 1.00 0.00 S ATOM 0 H CYS A 40 -0.210 7.576 -4.231 1.00 0.00 H new ATOM 0 HA CYS A 40 0.321 7.779 -7.146 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.243 5.230 -5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.162 5.395 -7.364 1.00 0.00 H new ATOM 0 HG CYS A 40 2.419 5.510 -5.121 1.00 0.00 H new ATOM 525 N ASN A 41 -2.121 8.559 -5.745 1.00 0.00 N ATOM 526 CA ASN A 41 -3.538 8.883 -5.736 1.00 0.00 C ATOM 527 C ASN A 41 -4.345 7.616 -5.446 1.00 0.00 C ATOM 528 O ASN A 41 -5.423 7.421 -6.004 1.00 0.00 O ATOM 529 CB ASN A 41 -3.987 9.430 -7.092 1.00 0.00 C ATOM 530 CG ASN A 41 -3.676 10.923 -7.212 1.00 0.00 C ATOM 531 OD1 ASN A 41 -4.040 11.728 -6.371 1.00 0.00 O ATOM 532 ND2 ASN A 41 -2.985 11.246 -8.301 1.00 0.00 N ATOM 0 H ASN A 41 -1.530 9.213 -5.231 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.706 9.639 -4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.486 8.885 -7.892 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.057 9.267 -7.217 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.728 12.218 -8.472 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.712 10.522 -8.965 1.00 0.00 H new ATOM 539 N ASN A 42 -3.791 6.787 -4.573 1.00 0.00 N ATOM 540 CA ASN A 42 -4.446 5.544 -4.202 1.00 0.00 C ATOM 541 C ASN A 42 -4.498 4.618 -5.418 1.00 0.00 C ATOM 542 O ASN A 42 -5.564 4.122 -5.780 1.00 0.00 O ATOM 543 CB ASN A 42 -5.882 5.796 -3.737 1.00 0.00 C ATOM 544 CG ASN A 42 -5.923 6.850 -2.629 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.935 7.140 -1.976 1.00 0.00 O ATOM 546 ND2 ASN A 42 -7.120 7.404 -2.454 1.00 0.00 N ATOM 0 H ASN A 42 -2.896 6.952 -4.112 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.878 5.092 -3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.488 6.126 -4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.319 4.866 -3.375 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.252 8.118 -1.738 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.906 7.115 -3.036 1.00 0.00 H new ATOM 553 N ASN A 43 -3.334 4.411 -6.015 1.00 0.00 N ATOM 554 CA ASN A 43 -3.233 3.553 -7.183 1.00 0.00 C ATOM 555 C ASN A 43 -2.170 2.481 -6.933 1.00 0.00 C ATOM 556 O ASN A 43 -0.974 2.764 -6.986 1.00 0.00 O ATOM 557 CB ASN A 43 -2.817 4.352 -8.420 1.00 0.00 C ATOM 558 CG ASN A 43 -2.580 3.428 -9.616 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.518 2.215 -9.493 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.452 4.066 -10.775 1.00 0.00 N ATOM 0 H ASN A 43 -2.452 4.823 -5.711 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.211 3.104 -7.356 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.592 5.079 -8.665 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.909 4.915 -8.205 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.291 3.538 -11.633 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.515 5.084 -10.807 1.00 0.00 H new ATOM 567 N LEU A 44 -2.644 1.273 -6.665 1.00 0.00 N ATOM 568 CA LEU A 44 -1.750 0.158 -6.407 1.00 0.00 C ATOM 569 C LEU A 44 -0.783 0.002 -7.582 1.00 0.00 C ATOM 570 O LEU A 44 0.432 0.060 -7.403 1.00 0.00 O ATOM 571 CB LEU A 44 -2.549 -1.109 -6.095 1.00 0.00 C ATOM 572 CG LEU A 44 -1.729 -2.380 -5.866 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.108 -2.386 -4.467 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.571 -3.630 -6.124 1.00 0.00 C ATOM 0 H LEU A 44 -3.637 1.042 -6.621 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.146 0.352 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.152 -0.925 -5.206 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.241 -1.290 -6.918 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.909 -2.391 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.530 -3.300 -4.329 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.453 -1.522 -4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.898 -2.340 -3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.964 -4.519 -5.954 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.425 -3.639 -5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.925 -3.624 -7.155 1.00 0.00 H new ATOM 586 N GLU A 45 -1.360 -0.192 -8.759 1.00 0.00 N ATOM 587 CA GLU A 45 -0.565 -0.357 -9.964 1.00 0.00 C ATOM 588 C GLU A 45 0.631 0.598 -9.946 1.00 0.00 C ATOM 589 O GLU A 45 1.763 0.186 -10.196 1.00 0.00 O ATOM 590 CB GLU A 45 -1.417 -0.144 -11.217 1.00 0.00 C ATOM 591 CG GLU A 45 -2.247 -1.389 -11.534 1.00 0.00 C ATOM 592 CD GLU A 45 -1.950 -1.902 -12.944 1.00 0.00 C ATOM 593 OE1 GLU A 45 -0.927 -2.606 -13.089 1.00 0.00 O ATOM 594 OE2 GLU A 45 -2.753 -1.579 -13.846 1.00 0.00 O ATOM 0 H GLU A 45 -2.369 -0.239 -8.904 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.189 -1.380 -9.990 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.078 0.710 -11.071 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.772 0.093 -12.063 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.030 -2.170 -10.806 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.308 -1.156 -11.444 1.00 0.00 H new ATOM 601 N MET A 46 0.339 1.855 -9.647 1.00 0.00 N ATOM 602 CA MET A 46 1.376 2.872 -9.593 1.00 0.00 C ATOM 603 C MET A 46 2.288 2.661 -8.382 1.00 0.00 C ATOM 604 O MET A 46 3.508 2.599 -8.523 1.00 0.00 O ATOM 605 CB MET A 46 0.730 4.256 -9.510 1.00 0.00 C ATOM 606 CG MET A 46 0.466 4.822 -10.907 1.00 0.00 C ATOM 607 SD MET A 46 1.847 5.826 -11.430 1.00 0.00 S ATOM 608 CE MET A 46 1.264 7.438 -10.931 1.00 0.00 C ATOM 0 H MET A 46 -0.601 2.193 -9.440 1.00 0.00 H new ATOM 0 HA MET A 46 1.980 2.797 -10.497 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.207 4.191 -8.957 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.381 4.933 -8.957 1.00 0.00 H new ATOM 0 HG2 MET A 46 0.309 4.008 -11.615 1.00 0.00 H new ATOM 0 HG3 MET A 46 -0.446 5.419 -10.900 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.011 8.190 -11.185 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.331 7.664 -11.448 1.00 0.00 H new ATOM 0 HE3 MET A 46 1.093 7.446 -9.854 1.00 0.00 H new ATOM 618 N ALA A 47 1.660 2.555 -7.220 1.00 0.00 N ATOM 619 CA ALA A 47 2.399 2.352 -5.986 1.00 0.00 C ATOM 620 C ALA A 47 3.362 1.176 -6.161 1.00 0.00 C ATOM 621 O ALA A 47 4.542 1.281 -5.831 1.00 0.00 O ATOM 622 CB ALA A 47 1.418 2.136 -4.832 1.00 0.00 C ATOM 0 H ALA A 47 0.648 2.606 -7.107 1.00 0.00 H new ATOM 0 HA ALA A 47 2.994 3.233 -5.746 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.973 1.984 -3.906 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.777 3.012 -4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.804 1.259 -5.036 1.00 0.00 H new ATOM 628 N VAL A 48 2.822 0.083 -6.679 1.00 0.00 N ATOM 629 CA VAL A 48 3.619 -1.112 -6.902 1.00 0.00 C ATOM 630 C VAL A 48 4.761 -0.786 -7.867 1.00 0.00 C ATOM 631 O VAL A 48 5.931 -0.968 -7.534 1.00 0.00 O ATOM 632 CB VAL A 48 2.726 -2.251 -7.396 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.558 -3.486 -7.751 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.651 -2.593 -6.363 1.00 0.00 C ATOM 0 H VAL A 48 1.842 -0.001 -6.951 1.00 0.00 H new ATOM 0 HA VAL A 48 4.069 -1.451 -5.969 1.00 0.00 H new ATOM 0 HB VAL A 48 2.224 -1.913 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.899 -4.281 -8.099 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.268 -3.232 -8.538 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.100 -3.825 -6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.030 -3.406 -6.740 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.126 -2.901 -5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.030 -1.716 -6.181 1.00 0.00 H new ATOM 644 N THR A 49 4.381 -0.308 -9.043 1.00 0.00 N ATOM 645 CA THR A 49 5.359 0.045 -10.058 1.00 0.00 C ATOM 646 C THR A 49 6.379 1.036 -9.494 1.00 0.00 C ATOM 647 O THR A 49 7.547 1.016 -9.878 1.00 0.00 O ATOM 648 CB THR A 49 4.603 0.577 -11.277 1.00 0.00 C ATOM 649 OG1 THR A 49 3.904 -0.559 -11.776 1.00 0.00 O ATOM 650 CG2 THR A 49 5.540 0.971 -12.421 1.00 0.00 C ATOM 0 H THR A 49 3.410 -0.157 -9.315 1.00 0.00 H new ATOM 0 HA THR A 49 5.937 -0.825 -10.370 1.00 0.00 H new ATOM 0 HB THR A 49 4.005 1.440 -10.984 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.012 -0.598 -11.372 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.953 1.342 -13.261 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.221 1.752 -12.081 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.115 0.100 -12.737 1.00 0.00 H new ATOM 658 N MET A 50 5.899 1.881 -8.593 1.00 0.00 N ATOM 659 CA MET A 50 6.755 2.878 -7.972 1.00 0.00 C ATOM 660 C MET A 50 7.688 2.237 -6.943 1.00 0.00 C ATOM 661 O MET A 50 8.906 2.379 -7.031 1.00 0.00 O ATOM 662 CB MET A 50 5.889 3.937 -7.287 1.00 0.00 C ATOM 663 CG MET A 50 5.115 4.763 -8.316 1.00 0.00 C ATOM 664 SD MET A 50 5.634 6.469 -8.245 1.00 0.00 S ATOM 665 CE MET A 50 5.161 6.868 -6.571 1.00 0.00 C ATOM 0 H MET A 50 4.929 1.896 -8.278 1.00 0.00 H new ATOM 0 HA MET A 50 7.365 3.340 -8.748 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.191 3.454 -6.604 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.519 4.594 -6.687 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.284 4.364 -9.316 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.045 4.691 -8.121 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.282 7.512 -6.585 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.931 5.951 -6.030 1.00 0.00 H new ATOM 0 HE3 MET A 50 5.982 7.386 -6.075 1.00 0.00 H new ATOM 675 N PHE A 51 7.080 1.544 -5.992 1.00 0.00 N ATOM 676 CA PHE A 51 7.841 0.880 -4.947 1.00 0.00 C ATOM 677 C PHE A 51 8.781 -0.173 -5.538 1.00 0.00 C ATOM 678 O PHE A 51 9.942 -0.265 -5.143 1.00 0.00 O ATOM 679 CB PHE A 51 6.832 0.187 -4.030 1.00 0.00 C ATOM 680 CG PHE A 51 7.468 -0.734 -2.986 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.037 -0.205 -1.870 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.465 -2.080 -3.176 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.628 -1.059 -0.902 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.056 -2.935 -2.207 1.00 0.00 C ATOM 685 CZ PHE A 51 8.625 -2.406 -1.091 1.00 0.00 C ATOM 0 H PHE A 51 6.069 1.428 -5.923 1.00 0.00 H new ATOM 0 HA PHE A 51 8.447 1.609 -4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.241 0.946 -3.518 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.142 -0.395 -4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.039 0.865 -1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.014 -2.499 -4.063 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.080 -0.639 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.053 -4.005 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.075 -3.056 -0.355 1.00 0.00 H new ATOM 695 N LEU A 52 8.244 -0.940 -6.475 1.00 0.00 N ATOM 696 CA LEU A 52 9.021 -1.982 -7.125 1.00 0.00 C ATOM 697 C LEU A 52 10.286 -1.369 -7.727 1.00 0.00 C ATOM 698 O LEU A 52 11.397 -1.699 -7.314 1.00 0.00 O ATOM 699 CB LEU A 52 8.160 -2.738 -8.140 1.00 0.00 C ATOM 700 CG LEU A 52 7.291 -3.864 -7.576 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.365 -4.432 -8.653 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.153 -4.950 -6.929 1.00 0.00 C ATOM 0 H LEU A 52 7.280 -0.861 -6.800 1.00 0.00 H new ATOM 0 HA LEU A 52 9.343 -2.727 -6.397 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.510 -2.021 -8.641 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.817 -3.159 -8.901 1.00 0.00 H new ATOM 0 HG LEU A 52 6.657 -3.448 -6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.758 -5.231 -8.227 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.714 -3.642 -9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.962 -4.829 -9.474 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.511 -5.738 -6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.829 -5.370 -7.674 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.734 -4.516 -6.115 1.00 0.00 H new