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= -6.72! USER MOD Set 1.2: A 50 MET CE :methyl -133:sc= -4.46! (180deg=-2.74!) USER MOD Single : A 20 GLN : amide:sc= -0.347 X(o=-0.35,f=0) USER MOD Single : A 21 GLN : amide:sc=-0.00869 X(o=-0.0087,f=0) USER MOD Single : A 23 THR OG1 : rot 168:sc= -0.477 USER MOD Single : A 24 THR OG1 : rot 98:sc= 0.203 USER MOD Single : A 26 THR OG1 : rot -70:sc= 0.784 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0738 X(o=-0.074,f=0) USER MOD Single : A 36 MET CE :methyl 168:sc= -1.53 (180deg=-2.56) USER MOD Single : A 41 ASN : amide:sc= -0.012 X(o=-0.012,f=0.38) USER MOD Single : A 42 ASN : amide:sc= -0.324 K(o=-0.32,f=-1.5) USER MOD Single : A 43 ASN : amide:sc= -1.95! C(o=-1.9!,f=-14!) USER MOD Single : A 46 MET CE :methyl 137:sc= -0.969 (180deg=-2.86!) USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.161 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.847 -1.457 -0.778 1.00 0.00 N ATOM 185 CA LEU A 18 -5.771 -1.332 -1.746 1.00 0.00 C ATOM 186 C LEU A 18 -4.441 -1.674 -1.071 1.00 0.00 C ATOM 187 O LEU A 18 -3.655 -2.458 -1.601 1.00 0.00 O ATOM 188 CB LEU A 18 -5.792 0.053 -2.396 1.00 0.00 C ATOM 189 CG LEU A 18 -6.843 0.265 -3.488 1.00 0.00 C ATOM 190 CD1 LEU A 18 -7.009 1.752 -3.808 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.511 -0.556 -4.736 1.00 0.00 C ATOM 0 HA LEU A 18 -5.908 -2.043 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.953 0.797 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.808 0.247 -2.823 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.802 -0.093 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.762 1.875 -4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.325 2.284 -2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.059 2.158 -4.155 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.274 -0.387 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.539 -0.252 -5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.484 -1.615 -4.478 1.00 0.00 H new ATOM 203 N ILE A 19 -4.230 -1.068 0.089 1.00 0.00 N ATOM 204 CA ILE A 19 -3.009 -1.298 0.842 1.00 0.00 C ATOM 205 C ILE A 19 -2.737 -2.802 0.916 1.00 0.00 C ATOM 206 O ILE A 19 -1.630 -3.251 0.621 1.00 0.00 O ATOM 207 CB ILE A 19 -3.088 -0.619 2.211 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.864 0.889 2.088 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.116 -1.265 3.200 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.552 1.640 3.230 1.00 0.00 C ATOM 0 H ILE A 19 -4.884 -0.418 0.525 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.157 -0.844 0.336 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.093 -0.764 2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.795 1.104 2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.250 1.241 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.192 -0.764 4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.365 -2.320 3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.098 -1.172 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.377 2.710 3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.624 1.442 3.202 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.146 1.303 4.184 1.00 0.00 H new ATOM 222 N GLN A 20 -3.765 -3.539 1.312 1.00 0.00 N ATOM 223 CA GLN A 20 -3.650 -4.982 1.429 1.00 0.00 C ATOM 224 C GLN A 20 -3.061 -5.573 0.146 1.00 0.00 C ATOM 225 O GLN A 20 -2.195 -6.446 0.201 1.00 0.00 O ATOM 226 CB GLN A 20 -5.004 -5.616 1.753 1.00 0.00 C ATOM 227 CG GLN A 20 -5.724 -6.053 0.476 1.00 0.00 C ATOM 228 CD GLN A 20 -7.112 -6.614 0.793 1.00 0.00 C ATOM 229 OE1 GLN A 20 -7.475 -7.707 0.392 1.00 0.00 O ATOM 230 NE2 GLN A 20 -7.865 -5.806 1.534 1.00 0.00 N ATOM 0 H GLN A 20 -4.681 -3.163 1.556 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.974 -5.207 2.254 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.860 -6.477 2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.623 -4.903 2.298 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.817 -5.204 -0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.131 -6.809 -0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.499 -4.903 1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.808 -6.089 1.800 1.00 0.00 H new ATOM 239 N GLN A 21 -3.554 -5.075 -0.978 1.00 0.00 N ATOM 240 CA GLN A 21 -3.087 -5.543 -2.272 1.00 0.00 C ATOM 241 C GLN A 21 -1.589 -5.270 -2.426 1.00 0.00 C ATOM 242 O GLN A 21 -0.851 -6.111 -2.936 1.00 0.00 O ATOM 243 CB GLN A 21 -3.882 -4.897 -3.408 1.00 0.00 C ATOM 244 CG GLN A 21 -5.387 -5.057 -3.184 1.00 0.00 C ATOM 245 CD GLN A 21 -5.999 -5.999 -4.223 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.665 -7.169 -4.310 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.910 -5.426 -5.003 1.00 0.00 N ATOM 0 H GLN A 21 -4.272 -4.352 -1.020 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.248 -6.620 -2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.631 -3.838 -3.476 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.602 -5.352 -4.358 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.570 -5.446 -2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.872 -4.083 -3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.143 -4.441 -4.877 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.376 -5.971 -5.728 1.00 0.00 H new ATOM 256 N PHE A 22 -1.186 -4.090 -1.977 1.00 0.00 N ATOM 257 CA PHE A 22 0.210 -3.696 -2.059 1.00 0.00 C ATOM 258 C PHE A 22 1.064 -4.492 -1.069 1.00 0.00 C ATOM 259 O PHE A 22 2.038 -5.134 -1.460 1.00 0.00 O ATOM 260 CB PHE A 22 0.278 -2.212 -1.694 1.00 0.00 C ATOM 261 CG PHE A 22 1.675 -1.602 -1.825 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.077 -1.072 -3.011 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.515 -1.590 -0.756 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.373 -0.506 -3.133 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.812 -1.024 -0.878 1.00 0.00 C ATOM 266 CZ PHE A 22 4.213 -0.494 -2.064 1.00 0.00 C ATOM 0 H PHE A 22 -1.802 -3.395 -1.556 1.00 0.00 H new ATOM 0 HA PHE A 22 0.592 -3.887 -3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.410 -1.659 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.068 -2.084 -0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.410 -1.082 -3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.196 -2.011 0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.692 -0.085 -4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.479 -1.015 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.199 -0.063 -2.157 1.00 0.00 H new ATOM 276 N THR A 23 0.668 -4.424 0.193 1.00 0.00 N ATOM 277 CA THR A 23 1.384 -5.130 1.242 1.00 0.00 C ATOM 278 C THR A 23 1.510 -6.614 0.894 1.00 0.00 C ATOM 279 O THR A 23 2.399 -7.300 1.398 1.00 0.00 O ATOM 280 CB THR A 23 0.659 -4.875 2.564 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.647 -5.405 2.352 1.00 0.00 O ATOM 282 CG2 THR A 23 0.419 -3.386 2.823 1.00 0.00 C ATOM 0 H THR A 23 -0.140 -3.890 0.513 1.00 0.00 H new ATOM 0 HA THR A 23 2.406 -4.763 1.340 1.00 0.00 H new ATOM 0 HB THR A 23 1.241 -5.297 3.384 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.121 -5.459 3.208 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.099 -3.261 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.375 -2.864 2.859 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.191 -2.971 2.021 1.00 0.00 H new ATOM 290 N THR A 24 0.608 -7.068 0.037 1.00 0.00 N ATOM 291 CA THR A 24 0.608 -8.458 -0.384 1.00 0.00 C ATOM 292 C THR A 24 1.445 -8.633 -1.652 1.00 0.00 C ATOM 293 O THR A 24 2.297 -9.517 -1.722 1.00 0.00 O ATOM 294 CB THR A 24 -0.847 -8.901 -0.551 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.293 -9.138 0.781 1.00 0.00 O ATOM 296 CG2 THR A 24 -0.970 -10.265 -1.233 1.00 0.00 C ATOM 0 H THR A 24 -0.129 -6.497 -0.378 1.00 0.00 H new ATOM 0 HA THR A 24 1.075 -9.097 0.365 1.00 0.00 H new ATOM 0 HB THR A 24 -1.388 -8.155 -1.132 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.777 -8.351 1.109 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.023 -10.531 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.518 -10.218 -2.224 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.457 -11.018 -0.635 1.00 0.00 H new ATOM 304 N ILE A 25 1.174 -7.774 -2.625 1.00 0.00 N ATOM 305 CA ILE A 25 1.892 -7.822 -3.887 1.00 0.00 C ATOM 306 C ILE A 25 3.375 -7.544 -3.636 1.00 0.00 C ATOM 307 O ILE A 25 4.225 -8.388 -3.915 1.00 0.00 O ATOM 308 CB ILE A 25 1.252 -6.874 -4.903 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.136 -7.368 -5.315 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.168 -6.667 -6.111 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.051 -6.195 -5.673 1.00 0.00 C ATOM 0 H ILE A 25 0.467 -7.041 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 25 1.824 -8.817 -4.327 1.00 0.00 H new ATOM 0 HB ILE A 25 1.120 -5.902 -4.428 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.048 -8.039 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.578 -7.943 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.690 -5.989 -6.818 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.114 -6.239 -5.781 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.353 -7.626 -6.596 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.031 -6.573 -5.962 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.156 -5.539 -4.809 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.618 -5.636 -6.503 1.00 0.00 H new ATOM 323 N THR A 26 3.642 -6.356 -3.112 1.00 0.00 N ATOM 324 CA THR A 26 5.008 -5.956 -2.820 1.00 0.00 C ATOM 325 C THR A 26 5.558 -6.760 -1.639 1.00 0.00 C ATOM 326 O THR A 26 6.588 -7.420 -1.760 1.00 0.00 O ATOM 327 CB THR A 26 5.017 -4.445 -2.583 1.00 0.00 C ATOM 328 OG1 THR A 26 4.425 -4.291 -1.296 1.00 0.00 O ATOM 329 CG2 THR A 26 4.067 -3.699 -3.523 1.00 0.00 C ATOM 0 H THR A 26 2.935 -5.658 -2.882 1.00 0.00 H new ATOM 0 HA THR A 26 5.672 -6.172 -3.657 1.00 0.00 H new ATOM 0 HB THR A 26 6.030 -4.064 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.469 -4.501 -1.348 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.112 -2.630 -3.313 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.363 -3.878 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.049 -4.056 -3.370 1.00 0.00 H new ATOM 337 N GLY A 27 4.846 -6.676 -0.525 1.00 0.00 N ATOM 338 CA GLY A 27 5.250 -7.387 0.676 1.00 0.00 C ATOM 339 C GLY A 27 5.631 -6.409 1.790 1.00 0.00 C ATOM 340 O GLY A 27 6.102 -6.821 2.849 1.00 0.00 O ATOM 0 H GLY A 27 3.992 -6.127 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.437 -8.029 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.097 -8.036 0.451 1.00 0.00 H new ATOM 344 N ALA A 28 5.414 -5.132 1.512 1.00 0.00 N ATOM 345 CA ALA A 28 5.729 -4.092 2.477 1.00 0.00 C ATOM 346 C ALA A 28 4.712 -4.138 3.620 1.00 0.00 C ATOM 347 O ALA A 28 4.040 -5.149 3.817 1.00 0.00 O ATOM 348 CB ALA A 28 5.755 -2.734 1.774 1.00 0.00 C ATOM 0 H ALA A 28 5.024 -4.794 0.632 1.00 0.00 H new ATOM 0 HA ALA A 28 6.717 -4.255 2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.991 -1.954 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.513 -2.744 0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.779 -2.535 1.331 1.00 0.00 H new ATOM 354 N SER A 29 4.631 -3.030 4.342 1.00 0.00 N ATOM 355 CA SER A 29 3.707 -2.931 5.460 1.00 0.00 C ATOM 356 C SER A 29 2.560 -1.983 5.108 1.00 0.00 C ATOM 357 O SER A 29 2.688 -1.155 4.207 1.00 0.00 O ATOM 358 CB SER A 29 4.423 -2.453 6.725 1.00 0.00 C ATOM 359 OG SER A 29 4.664 -3.520 7.637 1.00 0.00 O ATOM 0 H SER A 29 5.190 -2.193 4.175 1.00 0.00 H new ATOM 0 HA SER A 29 3.301 -3.923 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.371 -1.989 6.452 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.822 -1.687 7.214 1.00 0.00 H new ATOM 0 HG SER A 29 5.124 -3.175 8.430 1.00 0.00 H new ATOM 365 N GLU A 30 1.464 -2.135 5.836 1.00 0.00 N ATOM 366 CA GLU A 30 0.294 -1.303 5.612 1.00 0.00 C ATOM 367 C GLU A 30 0.705 0.166 5.486 1.00 0.00 C ATOM 368 O GLU A 30 0.548 0.769 4.426 1.00 0.00 O ATOM 369 CB GLU A 30 -0.735 -1.490 6.729 1.00 0.00 C ATOM 370 CG GLU A 30 -1.779 -2.539 6.341 1.00 0.00 C ATOM 371 CD GLU A 30 -1.811 -3.683 7.357 1.00 0.00 C ATOM 372 OE1 GLU A 30 -2.368 -3.453 8.453 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.278 -4.761 7.016 1.00 0.00 O ATOM 0 H GLU A 30 1.361 -2.823 6.582 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.174 -1.612 4.677 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.231 -1.795 7.646 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.228 -0.540 6.937 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.763 -2.073 6.281 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.552 -2.934 5.351 1.00 0.00 H new ATOM 380 N SER A 31 1.222 0.699 6.583 1.00 0.00 N ATOM 381 CA SER A 31 1.656 2.085 6.609 1.00 0.00 C ATOM 382 C SER A 31 2.398 2.425 5.315 1.00 0.00 C ATOM 383 O SER A 31 2.175 3.483 4.727 1.00 0.00 O ATOM 384 CB SER A 31 2.549 2.360 7.820 1.00 0.00 C ATOM 385 OG SER A 31 1.864 2.141 9.050 1.00 0.00 O ATOM 0 H SER A 31 1.350 0.196 7.461 1.00 0.00 H new ATOM 0 HA SER A 31 0.773 2.718 6.692 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.428 1.717 7.775 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.905 3.390 7.782 1.00 0.00 H new ATOM 0 HG SER A 31 2.469 2.326 9.799 1.00 0.00 H new ATOM 391 N VAL A 32 3.265 1.509 4.908 1.00 0.00 N ATOM 392 CA VAL A 32 4.040 1.699 3.694 1.00 0.00 C ATOM 393 C VAL A 32 3.100 1.691 2.487 1.00 0.00 C ATOM 394 O VAL A 32 3.098 2.630 1.692 1.00 0.00 O ATOM 395 CB VAL A 32 5.138 0.637 3.604 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.841 0.689 2.246 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.143 0.789 4.747 1.00 0.00 C ATOM 0 H VAL A 32 3.448 0.633 5.398 1.00 0.00 H new ATOM 0 HA VAL A 32 4.542 2.667 3.708 1.00 0.00 H new ATOM 0 HB VAL A 32 4.666 -0.341 3.700 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.617 -0.076 2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.115 0.509 1.453 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.293 1.671 2.108 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.913 0.022 4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.606 1.775 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.628 0.679 5.701 1.00 0.00 H new ATOM 407 N GLY A 33 2.325 0.621 2.388 1.00 0.00 N ATOM 408 CA GLY A 33 1.382 0.479 1.291 1.00 0.00 C ATOM 409 C GLY A 33 0.426 1.672 1.232 1.00 0.00 C ATOM 410 O GLY A 33 -0.195 1.924 0.201 1.00 0.00 O ATOM 0 H GLY A 33 2.331 -0.156 3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.924 0.396 0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.812 -0.442 1.413 1.00 0.00 H new ATOM 414 N LYS A 34 0.337 2.374 2.353 1.00 0.00 N ATOM 415 CA LYS A 34 -0.534 3.534 2.441 1.00 0.00 C ATOM 416 C LYS A 34 0.221 4.771 1.951 1.00 0.00 C ATOM 417 O LYS A 34 -0.362 5.645 1.312 1.00 0.00 O ATOM 418 CB LYS A 34 -1.094 3.676 3.858 1.00 0.00 C ATOM 419 CG LYS A 34 -2.026 4.885 3.960 1.00 0.00 C ATOM 420 CD LYS A 34 -2.120 5.385 5.403 1.00 0.00 C ATOM 421 CE LYS A 34 -3.479 6.034 5.672 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.328 7.495 5.859 1.00 0.00 N ATOM 0 H LYS A 34 0.853 2.162 3.207 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.400 3.411 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.636 2.771 4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.274 3.783 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.660 5.686 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.019 4.615 3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.968 4.553 6.090 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.325 6.106 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.154 5.836 4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.930 5.592 6.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.260 7.920 6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.700 7.678 6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.918 7.914 5.000 1.00 0.00 H new ATOM 436 N HIS A 35 1.506 4.806 2.271 1.00 0.00 N ATOM 437 CA HIS A 35 2.347 5.922 1.871 1.00 0.00 C ATOM 438 C HIS A 35 2.622 5.844 0.368 1.00 0.00 C ATOM 439 O HIS A 35 2.710 6.870 -0.305 1.00 0.00 O ATOM 440 CB HIS A 35 3.627 5.964 2.707 1.00 0.00 C ATOM 441 CG HIS A 35 4.630 6.994 2.243 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.728 8.253 2.808 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.577 6.937 1.264 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.693 8.916 2.189 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.218 8.099 1.231 1.00 0.00 N ATOM 0 H HIS A 35 1.986 4.080 2.803 1.00 0.00 H new ATOM 0 HA HIS A 35 1.827 6.861 2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.364 6.169 3.745 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.095 4.980 2.685 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.773 6.090 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.009 9.926 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.977 8.341 0.595 1.00 0.00 H new ATOM 453 N MET A 36 2.751 4.617 -0.115 1.00 0.00 N ATOM 454 CA MET A 36 3.015 4.392 -1.526 1.00 0.00 C ATOM 455 C MET A 36 1.771 4.680 -2.369 1.00 0.00 C ATOM 456 O MET A 36 1.877 5.186 -3.485 1.00 0.00 O ATOM 457 CB MET A 36 3.451 2.941 -1.739 1.00 0.00 C ATOM 458 CG MET A 36 4.522 2.535 -0.724 1.00 0.00 C ATOM 459 SD MET A 36 6.130 2.545 -1.497 1.00 0.00 S ATOM 460 CE MET A 36 6.157 4.212 -2.136 1.00 0.00 C ATOM 0 H MET A 36 2.678 3.768 0.446 1.00 0.00 H new ATOM 0 HA MET A 36 3.809 5.069 -1.840 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.588 2.281 -1.646 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.839 2.819 -2.750 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.512 3.222 0.122 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.304 1.542 -0.331 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.167 4.460 -2.462 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.473 4.289 -2.981 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.847 4.906 -1.355 1.00 0.00 H new ATOM 470 N LEU A 37 0.621 4.346 -1.803 1.00 0.00 N ATOM 471 CA LEU A 37 -0.642 4.563 -2.489 1.00 0.00 C ATOM 472 C LEU A 37 -0.957 6.060 -2.505 1.00 0.00 C ATOM 473 O LEU A 37 -1.258 6.624 -3.556 1.00 0.00 O ATOM 474 CB LEU A 37 -1.745 3.709 -1.862 1.00 0.00 C ATOM 475 CG LEU A 37 -1.838 2.264 -2.357 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.698 1.417 -1.418 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.342 2.211 -3.801 1.00 0.00 C ATOM 0 H LEU A 37 0.537 3.927 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.573 4.240 -3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.595 3.693 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.703 4.197 -2.044 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.836 1.835 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.748 0.395 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.257 1.417 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.704 1.835 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.399 1.173 -4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.332 2.664 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.655 2.758 -4.447 1.00 0.00 H new ATOM 489 N GLU A 38 -0.878 6.662 -1.327 1.00 0.00 N ATOM 490 CA GLU A 38 -1.151 8.083 -1.193 1.00 0.00 C ATOM 491 C GLU A 38 -0.140 8.897 -2.003 1.00 0.00 C ATOM 492 O GLU A 38 -0.387 10.059 -2.323 1.00 0.00 O ATOM 493 CB GLU A 38 -1.145 8.506 0.277 1.00 0.00 C ATOM 494 CG GLU A 38 -2.569 8.599 0.827 1.00 0.00 C ATOM 495 CD GLU A 38 -3.362 9.696 0.114 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.721 10.693 -0.283 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.592 9.513 -0.018 1.00 0.00 O ATOM 0 H GLU A 38 -0.629 6.192 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.147 8.281 -1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.571 7.788 0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.648 9.471 0.379 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.074 7.641 0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.537 8.806 1.897 1.00 0.00 H new ATOM 504 N ALA A 39 0.977 8.255 -2.311 1.00 0.00 N ATOM 505 CA ALA A 39 2.027 8.905 -3.077 1.00 0.00 C ATOM 506 C ALA A 39 1.785 8.668 -4.569 1.00 0.00 C ATOM 507 O ALA A 39 2.555 9.134 -5.408 1.00 0.00 O ATOM 508 CB ALA A 39 3.391 8.386 -2.617 1.00 0.00 C ATOM 0 H ALA A 39 1.178 7.291 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 39 2.015 9.982 -2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.178 8.874 -3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.526 8.606 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.442 7.308 -2.773 1.00 0.00 H new ATOM 514 N CYS A 40 0.714 7.943 -4.854 1.00 0.00 N ATOM 515 CA CYS A 40 0.361 7.638 -6.230 1.00 0.00 C ATOM 516 C CYS A 40 -1.149 7.820 -6.391 1.00 0.00 C ATOM 517 O CYS A 40 -1.798 7.058 -7.106 1.00 0.00 O ATOM 518 CB CYS A 40 0.811 6.231 -6.631 1.00 0.00 C ATOM 519 SG CYS A 40 2.605 6.228 -6.992 1.00 0.00 S ATOM 0 H CYS A 40 0.079 7.558 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 40 0.882 8.321 -6.901 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.592 5.527 -5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.255 5.898 -7.507 1.00 0.00 H new ATOM 0 HG CYS A 40 2.792 6.416 -8.265 1.00 0.00 H new ATOM 525 N ASN A 41 -1.666 8.835 -5.713 1.00 0.00 N ATOM 526 CA ASN A 41 -3.088 9.128 -5.772 1.00 0.00 C ATOM 527 C ASN A 41 -3.879 7.838 -5.547 1.00 0.00 C ATOM 528 O ASN A 41 -4.792 7.525 -6.309 1.00 0.00 O ATOM 529 CB ASN A 41 -3.478 9.690 -7.141 1.00 0.00 C ATOM 530 CG ASN A 41 -4.740 10.549 -7.041 1.00 0.00 C ATOM 531 OD1 ASN A 41 -5.786 10.112 -6.589 1.00 0.00 O ATOM 532 ND2 ASN A 41 -4.585 11.792 -7.486 1.00 0.00 N ATOM 0 H ASN A 41 -1.125 9.465 -5.120 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.313 9.866 -5.002 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.658 10.287 -7.540 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.646 8.871 -7.840 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.369 12.444 -7.461 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.682 12.094 -7.852 1.00 0.00 H new ATOM 539 N ASN A 42 -3.500 7.125 -4.497 1.00 0.00 N ATOM 540 CA ASN A 42 -4.163 5.876 -4.162 1.00 0.00 C ATOM 541 C ASN A 42 -4.220 4.985 -5.404 1.00 0.00 C ATOM 542 O ASN A 42 -5.302 4.616 -5.859 1.00 0.00 O ATOM 543 CB ASN A 42 -5.598 6.123 -3.691 1.00 0.00 C ATOM 544 CG ASN A 42 -5.653 7.270 -2.680 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.650 7.702 -2.137 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.879 7.736 -2.457 1.00 0.00 N ATOM 0 H ASN A 42 -2.742 7.388 -3.867 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.598 5.398 -3.362 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.230 6.358 -4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.998 5.215 -3.239 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.022 8.501 -1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.676 7.329 -2.946 1.00 0.00 H new ATOM 553 N ASN A 43 -3.042 4.664 -5.918 1.00 0.00 N ATOM 554 CA ASN A 43 -2.944 3.823 -7.099 1.00 0.00 C ATOM 555 C ASN A 43 -1.987 2.663 -6.815 1.00 0.00 C ATOM 556 O ASN A 43 -0.775 2.859 -6.737 1.00 0.00 O ATOM 557 CB ASN A 43 -2.395 4.609 -8.291 1.00 0.00 C ATOM 558 CG ASN A 43 -2.498 3.792 -9.580 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.188 2.613 -9.626 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.949 4.483 -10.623 1.00 0.00 N ATOM 0 H ASN A 43 -2.147 4.971 -5.538 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.943 3.458 -7.338 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.948 5.542 -8.402 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.354 4.876 -8.107 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.053 4.028 -11.530 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.191 5.468 -10.516 1.00 0.00 H new ATOM 567 N LEU A 44 -2.568 1.481 -6.670 1.00 0.00 N ATOM 568 CA LEU A 44 -1.782 0.290 -6.397 1.00 0.00 C ATOM 569 C LEU A 44 -0.792 0.064 -7.542 1.00 0.00 C ATOM 570 O LEU A 44 0.417 0.022 -7.322 1.00 0.00 O ATOM 571 CB LEU A 44 -2.698 -0.907 -6.131 1.00 0.00 C ATOM 572 CG LEU A 44 -2.000 -2.254 -5.932 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.479 -2.395 -4.501 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.921 -3.411 -6.323 1.00 0.00 C ATOM 0 H LEU A 44 -3.573 1.323 -6.736 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.195 0.421 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.293 -0.694 -5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.393 -1.000 -6.966 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.135 -2.292 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.987 -3.361 -4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.765 -1.598 -4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.313 -2.327 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.401 -4.357 -6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.818 -3.387 -5.704 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.201 -3.314 -7.372 1.00 0.00 H new ATOM 586 N GLU A 45 -1.343 -0.075 -8.739 1.00 0.00 N ATOM 587 CA GLU A 45 -0.523 -0.296 -9.919 1.00 0.00 C ATOM 588 C GLU A 45 0.711 0.608 -9.884 1.00 0.00 C ATOM 589 O GLU A 45 1.840 0.125 -9.945 1.00 0.00 O ATOM 590 CB GLU A 45 -1.332 -0.071 -11.198 1.00 0.00 C ATOM 591 CG GLU A 45 -2.066 -1.348 -11.614 1.00 0.00 C ATOM 592 CD GLU A 45 -1.532 -1.876 -12.948 1.00 0.00 C ATOM 593 OE1 GLU A 45 -2.061 -1.427 -13.988 1.00 0.00 O ATOM 594 OE2 GLU A 45 -0.609 -2.717 -12.896 1.00 0.00 O ATOM 0 H GLU A 45 -2.347 -0.039 -8.917 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.189 -1.334 -9.917 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.052 0.732 -11.041 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.668 0.249 -12.001 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.946 -2.109 -10.843 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.134 -1.147 -11.699 1.00 0.00 H new ATOM 601 N MET A 46 0.453 1.904 -9.787 1.00 0.00 N ATOM 602 CA MET A 46 1.529 2.880 -9.743 1.00 0.00 C ATOM 603 C MET A 46 2.431 2.648 -8.529 1.00 0.00 C ATOM 604 O MET A 46 3.645 2.506 -8.671 1.00 0.00 O ATOM 605 CB MET A 46 0.938 4.289 -9.678 1.00 0.00 C ATOM 606 CG MET A 46 1.287 5.089 -10.935 1.00 0.00 C ATOM 607 SD MET A 46 1.679 6.774 -10.498 1.00 0.00 S ATOM 608 CE MET A 46 0.099 7.303 -9.857 1.00 0.00 C ATOM 0 H MET A 46 -0.485 2.301 -9.738 1.00 0.00 H new ATOM 0 HA MET A 46 2.131 2.770 -10.645 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.145 4.228 -9.570 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.317 4.806 -8.797 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.135 4.630 -11.444 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.449 5.071 -11.632 1.00 0.00 H new ATOM 0 HE1 MET A 46 0.251 7.882 -8.946 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.406 7.921 -10.599 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.514 6.430 -9.634 1.00 0.00 H new ATOM 618 N ALA A 47 1.803 2.616 -7.363 1.00 0.00 N ATOM 619 CA ALA A 47 2.534 2.403 -6.125 1.00 0.00 C ATOM 620 C ALA A 47 3.504 1.234 -6.305 1.00 0.00 C ATOM 621 O ALA A 47 4.706 1.381 -6.087 1.00 0.00 O ATOM 622 CB ALA A 47 1.544 2.169 -4.982 1.00 0.00 C ATOM 0 H ALA A 47 0.796 2.734 -7.249 1.00 0.00 H new ATOM 0 HA ALA A 47 3.124 3.284 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.092 2.009 -4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.897 3.040 -4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.937 1.291 -5.201 1.00 0.00 H new ATOM 628 N VAL A 48 2.947 0.099 -6.701 1.00 0.00 N ATOM 629 CA VAL A 48 3.748 -1.094 -6.913 1.00 0.00 C ATOM 630 C VAL A 48 4.894 -0.770 -7.874 1.00 0.00 C ATOM 631 O VAL A 48 6.062 -0.953 -7.536 1.00 0.00 O ATOM 632 CB VAL A 48 2.861 -2.240 -7.405 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.694 -3.486 -7.711 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.757 -2.552 -6.392 1.00 0.00 C ATOM 0 H VAL A 48 1.950 -0.019 -6.881 1.00 0.00 H new ATOM 0 HA VAL A 48 4.194 -1.426 -5.975 1.00 0.00 H new ATOM 0 HB VAL A 48 2.384 -1.921 -8.332 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.039 -4.285 -8.059 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.425 -3.254 -8.485 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.212 -3.808 -6.808 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.141 -3.370 -6.766 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.206 -2.841 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.137 -1.668 -6.246 1.00 0.00 H new ATOM 644 N THR A 49 4.519 -0.295 -9.053 1.00 0.00 N ATOM 645 CA THR A 49 5.500 0.055 -10.065 1.00 0.00 C ATOM 646 C THR A 49 6.528 1.034 -9.494 1.00 0.00 C ATOM 647 O THR A 49 7.697 1.005 -9.875 1.00 0.00 O ATOM 648 CB THR A 49 4.750 0.603 -11.281 1.00 0.00 C ATOM 649 OG1 THR A 49 4.112 -0.543 -11.839 1.00 0.00 O ATOM 650 CG2 THR A 49 5.696 1.078 -12.386 1.00 0.00 C ATOM 0 H THR A 49 3.549 -0.145 -9.329 1.00 0.00 H new ATOM 0 HA THR A 49 6.070 -0.818 -10.383 1.00 0.00 H new ATOM 0 HB THR A 49 4.109 1.429 -10.972 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.243 -0.676 -11.407 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.113 1.457 -13.226 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.336 1.872 -12.001 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.313 0.244 -12.720 1.00 0.00 H new ATOM 658 N MET A 50 6.055 1.879 -8.589 1.00 0.00 N ATOM 659 CA MET A 50 6.919 2.864 -7.962 1.00 0.00 C ATOM 660 C MET A 50 7.826 2.213 -6.916 1.00 0.00 C ATOM 661 O MET A 50 9.048 2.329 -6.990 1.00 0.00 O ATOM 662 CB MET A 50 6.062 3.942 -7.294 1.00 0.00 C ATOM 663 CG MET A 50 5.274 4.739 -8.336 1.00 0.00 C ATOM 664 SD MET A 50 5.651 6.477 -8.189 1.00 0.00 S ATOM 665 CE MET A 50 5.514 6.676 -6.420 1.00 0.00 C ATOM 0 H MET A 50 5.085 1.901 -8.275 1.00 0.00 H new ATOM 0 HA MET A 50 7.548 3.311 -8.732 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.373 3.478 -6.588 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.700 4.616 -6.721 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.522 4.388 -9.338 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.205 4.577 -8.197 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.916 7.560 -6.199 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.034 5.797 -5.991 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.508 6.793 -5.989 1.00 0.00 H new ATOM 675 N PHE A 51 7.192 1.541 -5.966 1.00 0.00 N ATOM 676 CA PHE A 51 7.927 0.871 -4.906 1.00 0.00 C ATOM 677 C PHE A 51 8.866 -0.192 -5.478 1.00 0.00 C ATOM 678 O PHE A 51 10.041 -0.248 -5.116 1.00 0.00 O ATOM 679 CB PHE A 51 6.893 0.191 -4.006 1.00 0.00 C ATOM 680 CG PHE A 51 7.501 -0.727 -2.944 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.084 -0.194 -1.837 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.459 -2.077 -3.107 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.648 -1.046 -0.851 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.023 -2.929 -2.121 1.00 0.00 C ATOM 685 CZ PHE A 51 8.606 -2.396 -1.014 1.00 0.00 C ATOM 0 H PHE A 51 6.178 1.446 -5.908 1.00 0.00 H new ATOM 0 HA PHE A 51 8.531 1.594 -4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.297 0.958 -3.511 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.212 -0.390 -4.627 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.118 0.878 -1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 51 6.997 -2.501 -3.986 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.110 -0.622 0.028 1.00 0.00 H new ATOM 0 HE2 PHE A 51 7.989 -4.001 -2.250 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.036 -3.044 -0.265 1.00 0.00 H new ATOM 695 N LEU A 52 8.314 -1.010 -6.362 1.00 0.00 N ATOM 696 CA LEU A 52 9.088 -2.069 -6.988 1.00 0.00 C ATOM 697 C LEU A 52 10.362 -1.475 -7.592 1.00 0.00 C ATOM 698 O LEU A 52 11.454 -2.001 -7.387 1.00 0.00 O ATOM 699 CB LEU A 52 8.229 -2.836 -7.996 1.00 0.00 C ATOM 700 CG LEU A 52 7.299 -3.901 -7.411 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.474 -4.572 -8.511 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.084 -4.919 -6.582 1.00 0.00 C ATOM 0 H LEU A 52 7.340 -0.961 -6.660 1.00 0.00 H new ATOM 0 HA LEU A 52 9.399 -2.803 -6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.624 -2.117 -8.549 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.891 -3.316 -8.717 1.00 0.00 H new ATOM 0 HG LEU A 52 6.598 -3.409 -6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.821 -5.325 -8.069 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.869 -3.822 -9.021 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.143 -5.048 -9.228 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.399 -5.665 -6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.823 -5.410 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.589 -4.408 -5.762 1.00 0.00 H new