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 85:sc= -3.13 USER MOD Set 1.2: A 50 MET CE :methyl -126:sc= -1.29 (180deg=-2.56!) USER MOD Single : A 20 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.51) USER MOD Single : A 21 GLN : amide:sc=-0.000854 X(o=-0.00085,f=-0.073) USER MOD Single : A 23 THR OG1 : rot -8:sc= -0.0438 USER MOD Single : A 24 THR OG1 : rot 92:sc= 0.173 USER MOD Single : A 26 THR OG1 : rot -81:sc= -0.0484! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 36 MET CE :methyl 167:sc= -1.24 (180deg=-2.22) USER MOD Single : A 41 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.8!) USER MOD Single : A 42 ASN : amide:sc= -2.77! C(o=-2.8!,f=-3.5!) USER MOD Single : A 43 ASN : amide:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 46 MET CE :methyl -152:sc= -0.945 (180deg=-1.22) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.999 -1.594 -1.108 1.00 0.00 N ATOM 185 CA LEU A 18 -5.885 -1.474 -2.034 1.00 0.00 C ATOM 186 C LEU A 18 -4.579 -1.776 -1.295 1.00 0.00 C ATOM 187 O LEU A 18 -3.790 -2.610 -1.738 1.00 0.00 O ATOM 188 CB LEU A 18 -5.901 -0.106 -2.719 1.00 0.00 C ATOM 189 CG LEU A 18 -6.740 -0.005 -3.994 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.701 1.414 -4.565 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.302 -1.049 -5.023 1.00 0.00 C ATOM 0 HA LEU A 18 -5.976 -2.207 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.270 0.631 -2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.874 0.170 -2.960 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.777 -0.221 -3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.305 1.458 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.098 2.113 -3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.672 1.683 -4.802 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.915 -0.955 -5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.255 -0.889 -5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.424 -2.047 -4.603 1.00 0.00 H new ATOM 203 N ILE A 19 -4.392 -1.082 -0.182 1.00 0.00 N ATOM 204 CA ILE A 19 -3.196 -1.266 0.622 1.00 0.00 C ATOM 205 C ILE A 19 -2.866 -2.757 0.704 1.00 0.00 C ATOM 206 O ILE A 19 -1.755 -3.170 0.375 1.00 0.00 O ATOM 207 CB ILE A 19 -3.360 -0.596 1.988 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.341 0.928 1.857 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.306 -1.100 2.976 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.725 1.597 3.178 1.00 0.00 C ATOM 0 H ILE A 19 -5.049 -0.391 0.182 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.343 -0.776 0.153 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.335 -0.872 2.389 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.347 1.258 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.033 1.238 1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.445 -0.608 3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.410 -2.178 3.101 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.311 -0.874 2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.704 2.680 3.057 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.728 1.284 3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.017 1.304 3.953 1.00 0.00 H new ATOM 222 N GLN A 20 -3.851 -3.525 1.145 1.00 0.00 N ATOM 223 CA GLN A 20 -3.679 -4.962 1.275 1.00 0.00 C ATOM 224 C GLN A 20 -3.008 -5.532 0.023 1.00 0.00 C ATOM 225 O GLN A 20 -2.032 -6.274 0.121 1.00 0.00 O ATOM 226 CB GLN A 20 -5.018 -5.653 1.541 1.00 0.00 C ATOM 227 CG GLN A 20 -5.362 -5.626 3.032 1.00 0.00 C ATOM 228 CD GLN A 20 -5.327 -7.035 3.628 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.761 -8.003 3.025 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.788 -7.095 4.843 1.00 0.00 N ATOM 0 H GLN A 20 -4.771 -3.179 1.417 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.032 -5.154 2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.806 -5.158 0.973 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.974 -6.685 1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.655 -4.986 3.560 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.352 -5.192 3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.444 -6.246 5.291 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.719 -7.990 5.327 1.00 0.00 H new ATOM 239 N GLN A 21 -3.558 -5.163 -1.124 1.00 0.00 N ATOM 240 CA GLN A 21 -3.025 -5.628 -2.393 1.00 0.00 C ATOM 241 C GLN A 21 -1.519 -5.366 -2.464 1.00 0.00 C ATOM 242 O GLN A 21 -0.750 -6.245 -2.849 1.00 0.00 O ATOM 243 CB GLN A 21 -3.752 -4.970 -3.568 1.00 0.00 C ATOM 244 CG GLN A 21 -5.252 -5.266 -3.520 1.00 0.00 C ATOM 245 CD GLN A 21 -5.658 -6.225 -4.641 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.007 -7.222 -4.906 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.767 -5.868 -5.283 1.00 0.00 N ATOM 0 H GLN A 21 -4.367 -4.547 -1.201 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.191 -6.703 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.589 -3.892 -3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.336 -5.334 -4.507 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.510 -5.700 -2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.813 -4.336 -3.611 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.264 -5.020 -5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.120 -6.442 -6.048 1.00 0.00 H new ATOM 256 N PHE A 22 -1.143 -4.153 -2.086 1.00 0.00 N ATOM 257 CA PHE A 22 0.257 -3.765 -2.102 1.00 0.00 C ATOM 258 C PHE A 22 1.069 -4.602 -1.113 1.00 0.00 C ATOM 259 O PHE A 22 1.973 -5.336 -1.511 1.00 0.00 O ATOM 260 CB PHE A 22 0.318 -2.296 -1.679 1.00 0.00 C ATOM 261 CG PHE A 22 1.710 -1.672 -1.797 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.147 -1.207 -2.998 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.510 -1.581 -0.701 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.439 -0.628 -3.108 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.802 -1.002 -0.810 1.00 0.00 C ATOM 266 CZ PHE A 22 4.239 -0.538 -2.012 1.00 0.00 C ATOM 0 H PHE A 22 -1.784 -3.426 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 22 0.675 -3.920 -3.097 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.379 -1.723 -2.291 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.021 -2.211 -0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.511 -1.278 -3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.162 -1.949 0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.786 -0.259 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.437 -0.930 0.060 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.222 -0.098 -2.096 1.00 0.00 H new ATOM 276 N THR A 23 0.719 -4.465 0.157 1.00 0.00 N ATOM 277 CA THR A 23 1.405 -5.200 1.206 1.00 0.00 C ATOM 278 C THR A 23 1.440 -6.693 0.876 1.00 0.00 C ATOM 279 O THR A 23 2.305 -7.420 1.361 1.00 0.00 O ATOM 280 CB THR A 23 0.712 -4.887 2.534 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.633 -5.314 2.332 1.00 0.00 O ATOM 282 CG2 THR A 23 0.591 -3.384 2.791 1.00 0.00 C ATOM 0 H THR A 23 -0.031 -3.856 0.484 1.00 0.00 H new ATOM 0 HA THR A 23 2.448 -4.893 1.287 1.00 0.00 H new ATOM 0 HB THR A 23 1.265 -5.351 3.351 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.761 -5.556 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.092 -3.217 3.746 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.585 -2.938 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.009 -2.924 1.992 1.00 0.00 H new ATOM 290 N THR A 24 0.487 -7.107 0.053 1.00 0.00 N ATOM 291 CA THR A 24 0.397 -8.501 -0.348 1.00 0.00 C ATOM 292 C THR A 24 1.238 -8.750 -1.601 1.00 0.00 C ATOM 293 O THR A 24 1.882 -9.791 -1.724 1.00 0.00 O ATOM 294 CB THR A 24 -1.082 -8.846 -0.530 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.561 -9.033 0.799 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.288 -10.208 -1.195 1.00 0.00 C ATOM 0 H THR A 24 -0.230 -6.501 -0.347 1.00 0.00 H new ATOM 0 HA THR A 24 0.807 -9.160 0.417 1.00 0.00 H new ATOM 0 HB THR A 24 -1.564 -8.073 -1.129 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.907 -8.184 1.145 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.355 -10.404 -1.300 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.820 -10.207 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.836 -10.986 -0.580 1.00 0.00 H new ATOM 304 N ILE A 25 1.206 -7.777 -2.500 1.00 0.00 N ATOM 305 CA ILE A 25 1.957 -7.878 -3.740 1.00 0.00 C ATOM 306 C ILE A 25 3.438 -7.622 -3.456 1.00 0.00 C ATOM 307 O ILE A 25 4.282 -8.475 -3.726 1.00 0.00 O ATOM 308 CB ILE A 25 1.364 -6.950 -4.802 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.023 -7.429 -5.237 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.317 -6.799 -5.990 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.819 -6.291 -5.878 1.00 0.00 C ATOM 0 H ILE A 25 0.672 -6.915 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 25 1.881 -8.884 -4.151 1.00 0.00 H new ATOM 0 HB ILE A 25 1.239 -5.961 -4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.078 -8.251 -5.945 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.565 -7.816 -4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.872 -6.135 -6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.262 -6.379 -5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.496 -7.776 -6.439 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.801 -6.658 -6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.939 -5.481 -5.159 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.286 -5.923 -6.754 1.00 0.00 H new ATOM 323 N THR A 26 3.709 -6.443 -2.915 1.00 0.00 N ATOM 324 CA THR A 26 5.073 -6.063 -2.592 1.00 0.00 C ATOM 325 C THR A 26 5.577 -6.860 -1.387 1.00 0.00 C ATOM 326 O THR A 26 6.560 -7.592 -1.489 1.00 0.00 O ATOM 327 CB THR A 26 5.104 -4.549 -2.375 1.00 0.00 C ATOM 328 OG1 THR A 26 4.193 -4.333 -1.301 1.00 0.00 O ATOM 329 CG2 THR A 26 4.491 -3.777 -3.545 1.00 0.00 C ATOM 0 H THR A 26 3.006 -5.738 -2.692 1.00 0.00 H new ATOM 0 HA THR A 26 5.754 -6.302 -3.409 1.00 0.00 H new ATOM 0 HB THR A 26 6.134 -4.225 -2.227 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.276 -4.330 -1.646 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.538 -2.708 -3.340 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.047 -3.997 -4.457 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.451 -4.076 -3.673 1.00 0.00 H new ATOM 337 N GLY A 27 4.880 -6.690 -0.273 1.00 0.00 N ATOM 338 CA GLY A 27 5.245 -7.385 0.951 1.00 0.00 C ATOM 339 C GLY A 27 5.594 -6.392 2.061 1.00 0.00 C ATOM 340 O GLY A 27 6.088 -6.784 3.117 1.00 0.00 O ATOM 0 H GLY A 27 4.065 -6.082 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.420 -8.020 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.096 -8.039 0.762 1.00 0.00 H new ATOM 344 N ALA A 28 5.324 -5.124 1.785 1.00 0.00 N ATOM 345 CA ALA A 28 5.604 -4.072 2.747 1.00 0.00 C ATOM 346 C ALA A 28 4.466 -4.005 3.767 1.00 0.00 C ATOM 347 O ALA A 28 3.487 -4.742 3.661 1.00 0.00 O ATOM 348 CB ALA A 28 5.806 -2.747 2.010 1.00 0.00 C ATOM 0 H ALA A 28 4.914 -4.802 0.908 1.00 0.00 H new ATOM 0 HA ALA A 28 6.524 -4.284 3.292 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.016 -1.958 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.644 -2.839 1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.902 -2.499 1.454 1.00 0.00 H new ATOM 354 N SER A 29 4.632 -3.113 4.733 1.00 0.00 N ATOM 355 CA SER A 29 3.630 -2.939 5.771 1.00 0.00 C ATOM 356 C SER A 29 2.538 -1.982 5.290 1.00 0.00 C ATOM 357 O SER A 29 2.734 -1.245 4.325 1.00 0.00 O ATOM 358 CB SER A 29 4.262 -2.417 7.064 1.00 0.00 C ATOM 359 OG SER A 29 5.305 -3.268 7.530 1.00 0.00 O ATOM 0 H SER A 29 5.445 -2.503 4.819 1.00 0.00 H new ATOM 0 HA SER A 29 3.184 -3.911 5.982 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.659 -1.416 6.895 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.495 -2.330 7.833 1.00 0.00 H new ATOM 0 HG SER A 29 5.684 -2.900 8.355 1.00 0.00 H new ATOM 365 N GLU A 30 1.411 -2.024 5.985 1.00 0.00 N ATOM 366 CA GLU A 30 0.287 -1.170 5.641 1.00 0.00 C ATOM 367 C GLU A 30 0.750 0.280 5.484 1.00 0.00 C ATOM 368 O GLU A 30 0.649 0.854 4.401 1.00 0.00 O ATOM 369 CB GLU A 30 -0.826 -1.280 6.685 1.00 0.00 C ATOM 370 CG GLU A 30 -2.146 -1.701 6.037 1.00 0.00 C ATOM 371 CD GLU A 30 -3.172 -2.107 7.098 1.00 0.00 C ATOM 372 OE1 GLU A 30 -3.720 -1.185 7.739 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.384 -3.331 7.243 1.00 0.00 O ATOM 0 H GLU A 30 1.252 -2.636 6.785 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.120 -1.506 4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.544 -2.006 7.448 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.953 -0.322 7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.541 -0.879 5.440 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.972 -2.534 5.356 1.00 0.00 H new ATOM 380 N SER A 31 1.250 0.830 6.581 1.00 0.00 N ATOM 381 CA SER A 31 1.730 2.201 6.579 1.00 0.00 C ATOM 382 C SER A 31 2.468 2.496 5.272 1.00 0.00 C ATOM 383 O SER A 31 2.141 3.453 4.572 1.00 0.00 O ATOM 384 CB SER A 31 2.644 2.467 7.776 1.00 0.00 C ATOM 385 OG SER A 31 3.127 1.259 8.357 1.00 0.00 O ATOM 0 H SER A 31 1.333 0.350 7.477 1.00 0.00 H new ATOM 0 HA SER A 31 0.869 2.864 6.660 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.488 3.080 7.459 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.100 3.039 8.528 1.00 0.00 H new ATOM 0 HG SER A 31 3.708 1.471 9.117 1.00 0.00 H new ATOM 391 N VAL A 32 3.450 1.655 4.982 1.00 0.00 N ATOM 392 CA VAL A 32 4.238 1.813 3.771 1.00 0.00 C ATOM 393 C VAL A 32 3.305 1.816 2.558 1.00 0.00 C ATOM 394 O VAL A 32 3.271 2.783 1.799 1.00 0.00 O ATOM 395 CB VAL A 32 5.310 0.724 3.698 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.947 0.673 2.308 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.372 0.927 4.781 1.00 0.00 C ATOM 0 H VAL A 32 3.718 0.862 5.565 1.00 0.00 H new ATOM 0 HA VAL A 32 4.764 2.768 3.779 1.00 0.00 H new ATOM 0 HB VAL A 32 4.825 -0.235 3.879 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.705 -0.110 2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.180 0.458 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.410 1.634 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.122 0.140 4.707 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.850 1.897 4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.902 0.889 5.764 1.00 0.00 H new ATOM 407 N GLY A 33 2.571 0.722 2.413 1.00 0.00 N ATOM 408 CA GLY A 33 1.641 0.586 1.306 1.00 0.00 C ATOM 409 C GLY A 33 0.714 1.800 1.216 1.00 0.00 C ATOM 410 O GLY A 33 0.245 2.149 0.134 1.00 0.00 O ATOM 0 H GLY A 33 2.602 -0.078 3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.194 0.476 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.048 -0.320 1.433 1.00 0.00 H new ATOM 414 N LYS A 34 0.478 2.410 2.369 1.00 0.00 N ATOM 415 CA LYS A 34 -0.385 3.578 2.434 1.00 0.00 C ATOM 416 C LYS A 34 0.367 4.793 1.888 1.00 0.00 C ATOM 417 O LYS A 34 -0.196 5.593 1.142 1.00 0.00 O ATOM 418 CB LYS A 34 -0.918 3.771 3.855 1.00 0.00 C ATOM 419 CG LYS A 34 -1.958 4.892 3.903 1.00 0.00 C ATOM 420 CD LYS A 34 -2.155 5.396 5.334 1.00 0.00 C ATOM 421 CE LYS A 34 -3.627 5.710 5.607 1.00 0.00 C ATOM 422 NZ LYS A 34 -4.295 4.552 6.241 1.00 0.00 N ATOM 0 H LYS A 34 0.869 2.118 3.265 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.264 3.438 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.363 2.841 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.093 4.006 4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.640 5.716 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.907 4.530 3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.803 4.644 6.040 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.553 6.290 5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.705 6.582 6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.130 5.962 4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.293 4.782 6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.237 3.729 5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.825 4.330 7.142 1.00 0.00 H new ATOM 436 N HIS A 35 1.628 4.894 2.282 1.00 0.00 N ATOM 437 CA HIS A 35 2.463 5.999 1.842 1.00 0.00 C ATOM 438 C HIS A 35 2.702 5.893 0.334 1.00 0.00 C ATOM 439 O HIS A 35 2.785 6.906 -0.358 1.00 0.00 O ATOM 440 CB HIS A 35 3.764 6.051 2.646 1.00 0.00 C ATOM 441 CG HIS A 35 4.756 7.073 2.144 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.887 8.330 2.708 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.662 7.011 1.126 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.832 8.986 2.052 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.311 8.168 1.071 1.00 0.00 N ATOM 0 H HIS A 35 2.092 4.229 2.901 1.00 0.00 H new ATOM 0 HA HIS A 35 1.951 6.943 2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.527 6.271 3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.231 5.066 2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.824 6.164 0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.165 9.993 2.258 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.046 8.406 0.405 1.00 0.00 H new ATOM 453 N MET A 36 2.806 4.656 -0.130 1.00 0.00 N ATOM 454 CA MET A 36 3.033 4.405 -1.543 1.00 0.00 C ATOM 455 C MET A 36 1.766 4.668 -2.358 1.00 0.00 C ATOM 456 O MET A 36 1.836 5.183 -3.473 1.00 0.00 O ATOM 457 CB MET A 36 3.473 2.952 -1.739 1.00 0.00 C ATOM 458 CG MET A 36 4.556 2.567 -0.729 1.00 0.00 C ATOM 459 SD MET A 36 6.152 2.534 -1.528 1.00 0.00 S ATOM 460 CE MET A 36 6.197 4.188 -2.199 1.00 0.00 C ATOM 0 H MET A 36 2.737 3.818 0.447 1.00 0.00 H new ATOM 0 HA MET A 36 3.813 5.081 -1.892 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.614 2.290 -1.627 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.851 2.816 -2.752 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.567 3.281 0.095 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.334 1.590 -0.301 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.210 4.419 -2.530 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.514 4.256 -3.046 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.895 4.900 -1.431 1.00 0.00 H new ATOM 470 N LEU A 37 0.636 4.304 -1.770 1.00 0.00 N ATOM 471 CA LEU A 37 -0.645 4.494 -2.428 1.00 0.00 C ATOM 472 C LEU A 37 -0.986 5.986 -2.449 1.00 0.00 C ATOM 473 O LEU A 37 -1.325 6.534 -3.497 1.00 0.00 O ATOM 474 CB LEU A 37 -1.720 3.627 -1.769 1.00 0.00 C ATOM 475 CG LEU A 37 -1.857 2.202 -2.309 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.874 1.402 -1.494 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.198 2.212 -3.801 1.00 0.00 C ATOM 0 H LEU A 37 0.581 3.878 -0.845 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.593 4.163 -3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.509 3.571 -0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.681 4.130 -1.878 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.894 1.702 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.952 0.393 -1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.549 1.352 -0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.847 1.890 -1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.290 1.187 -4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.141 2.736 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.406 2.720 -4.352 1.00 0.00 H new ATOM 489 N GLU A 38 -0.884 6.600 -1.280 1.00 0.00 N ATOM 490 CA GLU A 38 -1.177 8.017 -1.151 1.00 0.00 C ATOM 491 C GLU A 38 -0.212 8.839 -2.007 1.00 0.00 C ATOM 492 O GLU A 38 -0.479 10.002 -2.308 1.00 0.00 O ATOM 493 CB GLU A 38 -1.122 8.458 0.314 1.00 0.00 C ATOM 494 CG GLU A 38 -2.528 8.565 0.908 1.00 0.00 C ATOM 495 CD GLU A 38 -3.243 9.819 0.401 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.526 10.735 -0.057 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.490 9.834 0.482 1.00 0.00 O ATOM 0 H GLU A 38 -0.602 6.142 -0.413 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.191 8.192 -1.511 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.533 7.744 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.618 9.421 0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.107 7.680 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.466 8.592 1.996 1.00 0.00 H new ATOM 504 N ALA A 39 0.890 8.202 -2.376 1.00 0.00 N ATOM 505 CA ALA A 39 1.896 8.860 -3.193 1.00 0.00 C ATOM 506 C ALA A 39 1.610 8.582 -4.670 1.00 0.00 C ATOM 507 O ALA A 39 2.298 9.101 -5.547 1.00 0.00 O ATOM 508 CB ALA A 39 3.287 8.385 -2.769 1.00 0.00 C ATOM 0 H ALA A 39 1.108 7.238 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 39 1.862 9.940 -3.049 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.042 8.878 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.452 8.632 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.359 7.306 -2.903 1.00 0.00 H new ATOM 514 N CYS A 40 0.594 7.763 -4.899 1.00 0.00 N ATOM 515 CA CYS A 40 0.209 7.409 -6.254 1.00 0.00 C ATOM 516 C CYS A 40 -1.258 7.798 -6.454 1.00 0.00 C ATOM 517 O CYS A 40 -1.823 7.572 -7.522 1.00 0.00 O ATOM 518 CB CYS A 40 0.450 5.926 -6.543 1.00 0.00 C ATOM 519 SG CYS A 40 2.233 5.542 -6.393 1.00 0.00 S ATOM 0 H CYS A 40 0.026 7.334 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 40 0.830 7.955 -6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.122 5.313 -5.846 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.100 5.681 -7.546 1.00 0.00 H new ATOM 0 HG CYS A 40 2.521 5.299 -5.149 1.00 0.00 H new ATOM 525 N ASN A 41 -1.831 8.375 -5.408 1.00 0.00 N ATOM 526 CA ASN A 41 -3.221 8.797 -5.455 1.00 0.00 C ATOM 527 C ASN A 41 -4.125 7.590 -5.198 1.00 0.00 C ATOM 528 O ASN A 41 -5.190 7.469 -5.801 1.00 0.00 O ATOM 529 CB ASN A 41 -3.576 9.370 -6.828 1.00 0.00 C ATOM 530 CG ASN A 41 -4.724 10.376 -6.722 1.00 0.00 C ATOM 531 OD1 ASN A 41 -4.952 10.991 -5.693 1.00 0.00 O ATOM 532 ND2 ASN A 41 -5.432 10.510 -7.840 1.00 0.00 N ATOM 0 H ASN A 41 -1.358 8.560 -4.523 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.366 9.565 -4.695 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.701 9.855 -7.261 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.858 8.561 -7.502 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.219 11.158 -7.871 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.188 9.965 -8.667 1.00 0.00 H new ATOM 539 N ASN A 42 -3.666 6.728 -4.303 1.00 0.00 N ATOM 540 CA ASN A 42 -4.421 5.534 -3.959 1.00 0.00 C ATOM 541 C ASN A 42 -4.430 4.580 -5.155 1.00 0.00 C ATOM 542 O ASN A 42 -5.416 3.883 -5.390 1.00 0.00 O ATOM 543 CB ASN A 42 -5.872 5.879 -3.618 1.00 0.00 C ATOM 544 CG ASN A 42 -5.963 7.238 -2.921 1.00 0.00 C ATOM 545 OD1 ASN A 42 -6.005 8.284 -3.548 1.00 0.00 O ATOM 546 ND2 ASN A 42 -5.991 7.165 -1.594 1.00 0.00 N ATOM 0 H ASN A 42 -2.782 6.832 -3.806 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.947 5.073 -3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.470 5.893 -4.529 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.291 5.107 -2.973 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.051 8.018 -1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.953 6.256 -1.132 1.00 0.00 H new ATOM 553 N ASN A 43 -3.320 4.578 -5.879 1.00 0.00 N ATOM 554 CA ASN A 43 -3.189 3.721 -7.044 1.00 0.00 C ATOM 555 C ASN A 43 -2.166 2.622 -6.751 1.00 0.00 C ATOM 556 O ASN A 43 -0.964 2.881 -6.714 1.00 0.00 O ATOM 557 CB ASN A 43 -2.697 4.513 -8.258 1.00 0.00 C ATOM 558 CG ASN A 43 -3.839 4.776 -9.241 1.00 0.00 C ATOM 559 OD1 ASN A 43 -4.841 5.393 -8.918 1.00 0.00 O ATOM 560 ND2 ASN A 43 -3.634 4.274 -10.455 1.00 0.00 N ATOM 0 H ASN A 43 -2.504 5.156 -5.681 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.169 3.297 -7.263 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.270 5.460 -7.930 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.901 3.961 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.338 4.395 -11.183 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.772 3.768 -10.659 1.00 0.00 H new ATOM 567 N LEU A 44 -2.680 1.418 -6.548 1.00 0.00 N ATOM 568 CA LEU A 44 -1.826 0.278 -6.259 1.00 0.00 C ATOM 569 C LEU A 44 -0.847 0.073 -7.416 1.00 0.00 C ATOM 570 O LEU A 44 0.356 -0.059 -7.200 1.00 0.00 O ATOM 571 CB LEU A 44 -2.671 -0.957 -5.942 1.00 0.00 C ATOM 572 CG LEU A 44 -1.920 -2.289 -5.893 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.212 -2.471 -4.549 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.855 -3.458 -6.211 1.00 0.00 C ATOM 0 H LEU A 44 -3.677 1.207 -6.578 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.229 0.465 -5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.159 -0.802 -4.980 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.460 -1.035 -6.690 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.149 -2.274 -6.663 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.686 -3.426 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.497 -1.662 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.948 -2.456 -3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.296 -4.393 -6.169 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.664 -3.486 -5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.272 -3.329 -7.210 1.00 0.00 H new ATOM 586 N GLU A 45 -1.400 0.052 -8.621 1.00 0.00 N ATOM 587 CA GLU A 45 -0.590 -0.134 -9.813 1.00 0.00 C ATOM 588 C GLU A 45 0.671 0.729 -9.739 1.00 0.00 C ATOM 589 O GLU A 45 1.785 0.209 -9.741 1.00 0.00 O ATOM 590 CB GLU A 45 -1.395 0.177 -11.076 1.00 0.00 C ATOM 591 CG GLU A 45 -2.099 -1.077 -11.600 1.00 0.00 C ATOM 592 CD GLU A 45 -1.605 -1.436 -13.004 1.00 0.00 C ATOM 593 OE1 GLU A 45 -1.888 -0.641 -13.926 1.00 0.00 O ATOM 594 OE2 GLU A 45 -0.957 -2.498 -13.122 1.00 0.00 O ATOM 0 H GLU A 45 -2.399 0.161 -8.797 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.287 -1.180 -9.863 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.133 0.949 -10.860 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.733 0.575 -11.845 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.917 -1.911 -10.922 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.176 -0.912 -11.621 1.00 0.00 H new ATOM 601 N MET A 46 0.452 2.035 -9.675 1.00 0.00 N ATOM 602 CA MET A 46 1.557 2.975 -9.601 1.00 0.00 C ATOM 603 C MET A 46 2.411 2.721 -8.357 1.00 0.00 C ATOM 604 O MET A 46 3.639 2.728 -8.430 1.00 0.00 O ATOM 605 CB MET A 46 1.010 4.404 -9.561 1.00 0.00 C ATOM 606 CG MET A 46 1.085 5.058 -10.942 1.00 0.00 C ATOM 607 SD MET A 46 -0.394 6.010 -11.248 1.00 0.00 S ATOM 608 CE MET A 46 -0.148 7.345 -10.088 1.00 0.00 C ATOM 0 H MET A 46 -0.474 2.463 -9.673 1.00 0.00 H new ATOM 0 HA MET A 46 2.183 2.840 -10.483 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.024 4.392 -9.216 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.579 4.995 -8.843 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.961 5.703 -11.001 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.200 4.293 -11.710 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.115 7.737 -9.774 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.394 6.975 -9.217 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.428 8.139 -10.564 1.00 0.00 H new ATOM 618 N ALA A 47 1.727 2.502 -7.243 1.00 0.00 N ATOM 619 CA ALA A 47 2.408 2.246 -5.985 1.00 0.00 C ATOM 620 C ALA A 47 3.403 1.100 -6.173 1.00 0.00 C ATOM 621 O ALA A 47 4.580 1.235 -5.843 1.00 0.00 O ATOM 622 CB ALA A 47 1.374 1.949 -4.897 1.00 0.00 C ATOM 0 H ALA A 47 0.709 2.497 -7.186 1.00 0.00 H new ATOM 0 HA ALA A 47 2.972 3.123 -5.668 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.884 1.757 -3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.710 2.806 -4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.791 1.073 -5.179 1.00 0.00 H new ATOM 628 N VAL A 48 2.894 -0.003 -6.702 1.00 0.00 N ATOM 629 CA VAL A 48 3.723 -1.172 -6.938 1.00 0.00 C ATOM 630 C VAL A 48 4.882 -0.792 -7.862 1.00 0.00 C ATOM 631 O VAL A 48 6.046 -0.916 -7.487 1.00 0.00 O ATOM 632 CB VAL A 48 2.870 -2.317 -7.488 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.736 -3.531 -7.831 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.761 -2.696 -6.504 1.00 0.00 C ATOM 0 H VAL A 48 1.917 -0.111 -6.974 1.00 0.00 H new ATOM 0 HA VAL A 48 4.156 -1.528 -6.003 1.00 0.00 H new ATOM 0 HB VAL A 48 2.399 -1.971 -8.408 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.105 -4.330 -8.220 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.472 -3.251 -8.584 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.249 -3.878 -6.934 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.169 -3.512 -6.919 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.205 -3.013 -5.560 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.118 -1.833 -6.331 1.00 0.00 H new ATOM 644 N THR A 49 4.522 -0.338 -9.054 1.00 0.00 N ATOM 645 CA THR A 49 5.516 0.061 -10.035 1.00 0.00 C ATOM 646 C THR A 49 6.508 1.049 -9.417 1.00 0.00 C ATOM 647 O THR A 49 7.704 0.990 -9.697 1.00 0.00 O ATOM 648 CB THR A 49 4.781 0.620 -11.254 1.00 0.00 C ATOM 649 OG1 THR A 49 4.238 -0.533 -11.892 1.00 0.00 O ATOM 650 CG2 THR A 49 5.735 1.208 -12.295 1.00 0.00 C ATOM 0 H THR A 49 3.555 -0.238 -9.362 1.00 0.00 H new ATOM 0 HA THR A 49 6.113 -0.790 -10.361 1.00 0.00 H new ATOM 0 HB THR A 49 4.078 1.388 -10.932 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.743 -0.261 -12.693 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.161 1.591 -13.139 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.307 2.021 -11.847 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.418 0.432 -12.642 1.00 0.00 H new ATOM 658 N MET A 50 5.974 1.934 -8.589 1.00 0.00 N ATOM 659 CA MET A 50 6.797 2.934 -7.930 1.00 0.00 C ATOM 660 C MET A 50 7.731 2.286 -6.906 1.00 0.00 C ATOM 661 O MET A 50 8.948 2.454 -6.977 1.00 0.00 O ATOM 662 CB MET A 50 5.898 3.954 -7.228 1.00 0.00 C ATOM 663 CG MET A 50 5.188 4.850 -8.244 1.00 0.00 C ATOM 664 SD MET A 50 5.806 6.520 -8.122 1.00 0.00 S ATOM 665 CE MET A 50 5.583 6.806 -6.374 1.00 0.00 C ATOM 0 H MET A 50 4.981 1.980 -8.359 1.00 0.00 H new ATOM 0 HA MET A 50 7.405 3.432 -8.685 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.160 3.434 -6.618 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.495 4.566 -6.553 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.347 4.467 -9.252 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.113 4.837 -8.064 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.999 7.714 -6.226 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.057 5.960 -5.931 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.556 6.918 -5.897 1.00 0.00 H new ATOM 675 N PHE A 51 7.126 1.560 -5.977 1.00 0.00 N ATOM 676 CA PHE A 51 7.889 0.886 -4.940 1.00 0.00 C ATOM 677 C PHE A 51 8.844 -0.145 -5.543 1.00 0.00 C ATOM 678 O PHE A 51 10.048 -0.101 -5.296 1.00 0.00 O ATOM 679 CB PHE A 51 6.882 0.167 -4.040 1.00 0.00 C ATOM 680 CG PHE A 51 7.523 -0.770 -3.014 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.090 -0.260 -1.889 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.524 -2.113 -3.227 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.685 -1.129 -0.936 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.119 -2.983 -2.275 1.00 0.00 C ATOM 685 CZ PHE A 51 8.687 -2.472 -1.150 1.00 0.00 C ATOM 0 H PHE A 51 6.117 1.424 -5.921 1.00 0.00 H new ATOM 0 HA PHE A 51 8.485 1.611 -4.386 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.284 0.911 -3.514 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.198 -0.408 -4.664 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.088 0.807 -1.720 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.072 -2.518 -4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.135 -0.724 -0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.120 -4.050 -2.444 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.140 -3.133 -0.426 1.00 0.00 H new ATOM 695 N LEU A 52 8.270 -1.050 -6.324 1.00 0.00 N ATOM 696 CA LEU A 52 9.056 -2.091 -6.965 1.00 0.00 C ATOM 697 C LEU A 52 10.352 -1.485 -7.507 1.00 0.00 C ATOM 698 O LEU A 52 11.444 -1.927 -7.152 1.00 0.00 O ATOM 699 CB LEU A 52 8.223 -2.813 -8.026 1.00 0.00 C ATOM 700 CG LEU A 52 7.333 -3.951 -7.521 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.492 -4.534 -8.657 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.164 -5.023 -6.813 1.00 0.00 C ATOM 0 H LEU A 52 7.271 -1.083 -6.527 1.00 0.00 H new ATOM 0 HA LEU A 52 9.340 -2.855 -6.241 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.591 -2.078 -8.525 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.900 -3.215 -8.779 1.00 0.00 H new ATOM 0 HG LEU A 52 6.640 -3.543 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.869 -5.341 -8.271 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.857 -3.754 -9.077 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.150 -4.924 -9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.508 -5.820 -6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.896 -5.434 -7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.681 -4.580 -5.962 1.00 0.00 H new