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 -52:sc= -5.72! USER MOD Set 1.2: A 50 MET CE :methyl -130:sc= -4.42! (180deg=-2.53!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc=-0.00737 X(o=-0.0074,f=-0.036) USER MOD Single : A 23 THR OG1 : rot 12:sc= -0.693 USER MOD Single : A 24 THR OG1 : rot 93:sc=0.000289 USER MOD Single : A 26 THR OG1 : rot -87:sc= 0.721! 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= -0.0614 X(o=-0.061,f=0) USER MOD Single : A 36 MET CE :methyl 167:sc= -1.44 (180deg=-2.47) USER MOD Single : A 41 ASN : amide:sc=-0.00665 K(o=-0.0067,f=-0.58) USER MOD Single : A 42 ASN : amide:sc= -1.04 K(o=-1,f=-3.2!) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.277 F(o=-2.1,f=-0.28) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.0615 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.948 -1.487 -0.761 1.00 0.00 N ATOM 185 CA LEU A 18 -5.866 -1.385 -1.726 1.00 0.00 C ATOM 186 C LEU A 18 -4.548 -1.765 -1.050 1.00 0.00 C ATOM 187 O LEU A 18 -3.838 -2.652 -1.520 1.00 0.00 O ATOM 188 CB LEU A 18 -5.850 0.004 -2.368 1.00 0.00 C ATOM 189 CG LEU A 18 -6.700 0.170 -3.629 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.610 1.600 -4.166 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.319 -0.866 -4.688 1.00 0.00 C ATOM 0 HA LEU A 18 -6.019 -2.088 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.189 0.729 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.819 0.257 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.742 -0.010 -3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.223 1.691 -5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.969 2.296 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.573 1.832 -4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.938 -0.726 -5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.270 -0.743 -4.956 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.477 -1.868 -4.290 1.00 0.00 H new ATOM 203 N ILE A 19 -4.260 -1.075 0.044 1.00 0.00 N ATOM 204 CA ILE A 19 -3.039 -1.329 0.790 1.00 0.00 C ATOM 205 C ILE A 19 -2.783 -2.837 0.843 1.00 0.00 C ATOM 206 O ILE A 19 -1.728 -3.306 0.420 1.00 0.00 O ATOM 207 CB ILE A 19 -3.106 -0.668 2.168 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.921 0.847 2.059 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.097 -1.301 3.129 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.836 1.583 3.040 1.00 0.00 C ATOM 0 H ILE A 19 -4.851 -0.340 0.432 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.184 -0.878 0.287 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.099 -0.842 2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.882 1.106 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.137 1.171 1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.165 -0.813 4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.317 -2.363 3.240 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.090 -1.179 2.731 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.685 2.658 2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.876 1.341 2.819 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.600 1.275 4.059 1.00 0.00 H new ATOM 222 N GLN A 20 -3.767 -3.554 1.365 1.00 0.00 N ATOM 223 CA GLN A 20 -3.662 -4.998 1.479 1.00 0.00 C ATOM 224 C GLN A 20 -3.065 -5.589 0.200 1.00 0.00 C ATOM 225 O GLN A 20 -2.175 -6.436 0.260 1.00 0.00 O ATOM 226 CB GLN A 20 -5.023 -5.624 1.788 1.00 0.00 C ATOM 227 CG GLN A 20 -5.312 -5.594 3.290 1.00 0.00 C ATOM 228 CD GLN A 20 -5.323 -7.008 3.875 1.00 0.00 C ATOM 229 OE1 GLN A 20 -6.267 -7.765 3.719 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.224 -7.320 4.557 1.00 0.00 N ATOM 0 H GLN A 20 -4.641 -3.161 1.714 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.995 -5.230 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.805 -5.085 1.253 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.043 -6.654 1.431 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.557 -4.993 3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.275 -5.115 3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.470 -6.639 4.649 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.135 -8.240 4.988 1.00 0.00 H new ATOM 239 N GLN A 21 -3.578 -5.119 -0.927 1.00 0.00 N ATOM 240 CA GLN A 21 -3.107 -5.590 -2.218 1.00 0.00 C ATOM 241 C GLN A 21 -1.608 -5.319 -2.367 1.00 0.00 C ATOM 242 O GLN A 21 -0.862 -6.178 -2.833 1.00 0.00 O ATOM 243 CB GLN A 21 -3.896 -4.945 -3.359 1.00 0.00 C ATOM 244 CG GLN A 21 -5.401 -5.011 -3.090 1.00 0.00 C ATOM 245 CD GLN A 21 -6.101 -5.912 -4.109 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.683 -7.025 -4.383 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.187 -5.371 -4.654 1.00 0.00 N ATOM 0 H GLN A 21 -4.316 -4.416 -0.973 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.270 -6.666 -2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.589 -3.906 -3.476 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.668 -5.452 -4.296 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.578 -5.389 -2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.826 -4.008 -3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.482 -4.434 -4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.724 -5.893 -5.346 1.00 0.00 H new ATOM 256 N PHE A 22 -1.213 -4.121 -1.963 1.00 0.00 N ATOM 257 CA PHE A 22 0.183 -3.726 -2.045 1.00 0.00 C ATOM 258 C PHE A 22 1.036 -4.515 -1.050 1.00 0.00 C ATOM 259 O PHE A 22 2.050 -5.102 -1.424 1.00 0.00 O ATOM 260 CB PHE A 22 0.249 -2.239 -1.690 1.00 0.00 C ATOM 261 CG PHE A 22 1.648 -1.631 -1.813 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.494 -1.651 -0.749 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.044 -1.071 -2.988 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.792 -1.087 -0.864 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.342 -0.507 -3.103 1.00 0.00 C ATOM 266 CZ PHE A 22 4.189 -0.527 -2.038 1.00 0.00 C ATOM 0 H PHE A 22 -1.835 -3.411 -1.578 1.00 0.00 H new ATOM 0 HA PHE A 22 0.567 -3.922 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.433 -1.690 -2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.106 -2.104 -0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.179 -2.096 0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.371 -1.055 -3.833 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.464 -1.103 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.657 -0.062 -4.035 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.176 -0.098 -2.125 1.00 0.00 H new ATOM 276 N THR A 23 0.593 -4.503 0.199 1.00 0.00 N ATOM 277 CA THR A 23 1.303 -5.210 1.251 1.00 0.00 C ATOM 278 C THR A 23 1.484 -6.682 0.876 1.00 0.00 C ATOM 279 O THR A 23 2.397 -7.344 1.368 1.00 0.00 O ATOM 280 CB THR A 23 0.535 -5.006 2.559 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.802 -5.381 2.239 1.00 0.00 O ATOM 282 CG2 THR A 23 0.426 -3.531 2.950 1.00 0.00 C ATOM 0 H THR A 23 -0.249 -4.015 0.506 1.00 0.00 H new ATOM 0 HA THR A 23 2.310 -4.815 1.383 1.00 0.00 H new ATOM 0 HB THR A 23 1.028 -5.558 3.359 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.817 -5.825 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.128 -3.442 3.885 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.425 -3.114 3.079 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.097 -2.984 2.165 1.00 0.00 H new ATOM 290 N THR A 24 0.600 -7.152 0.008 1.00 0.00 N ATOM 291 CA THR A 24 0.652 -8.533 -0.439 1.00 0.00 C ATOM 292 C THR A 24 1.485 -8.650 -1.716 1.00 0.00 C ATOM 293 O THR A 24 2.379 -9.491 -1.804 1.00 0.00 O ATOM 294 CB THR A 24 -0.786 -9.030 -0.604 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.192 -9.364 0.721 1.00 0.00 O ATOM 296 CG2 THR A 24 -0.863 -10.357 -1.363 1.00 0.00 C ATOM 0 H THR A 24 -0.156 -6.601 -0.397 1.00 0.00 H new ATOM 0 HA THR A 24 1.149 -9.168 0.294 1.00 0.00 H new ATOM 0 HB THR A 24 -1.373 -8.276 -1.129 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.644 -8.596 1.128 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.905 -10.665 -1.453 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.435 -10.233 -2.358 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.305 -11.120 -0.820 1.00 0.00 H new ATOM 304 N ILE A 25 1.163 -7.795 -2.675 1.00 0.00 N ATOM 305 CA ILE A 25 1.871 -7.791 -3.944 1.00 0.00 C ATOM 306 C ILE A 25 3.355 -7.512 -3.694 1.00 0.00 C ATOM 307 O ILE A 25 4.210 -8.329 -4.033 1.00 0.00 O ATOM 308 CB ILE A 25 1.217 -6.812 -4.920 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.154 -7.322 -5.372 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.139 -6.521 -6.106 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.100 -6.157 -5.671 1.00 0.00 C ATOM 0 H ILE A 25 0.421 -7.100 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 25 1.806 -8.770 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 25 1.055 -5.868 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.041 -7.941 -6.262 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.585 -7.955 -4.596 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.650 -5.822 -6.784 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.070 -6.084 -5.745 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.355 -7.449 -6.635 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.067 -6.546 -5.990 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.230 -5.554 -4.772 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.678 -5.540 -6.464 1.00 0.00 H new ATOM 323 N THR A 26 3.615 -6.355 -3.104 1.00 0.00 N ATOM 324 CA THR A 26 4.980 -5.957 -2.805 1.00 0.00 C ATOM 325 C THR A 26 5.532 -6.779 -1.639 1.00 0.00 C ATOM 326 O THR A 26 6.548 -7.458 -1.779 1.00 0.00 O ATOM 327 CB THR A 26 4.987 -4.450 -2.543 1.00 0.00 C ATOM 328 OG1 THR A 26 4.398 -4.319 -1.252 1.00 0.00 O ATOM 329 CG2 THR A 26 4.032 -3.690 -3.466 1.00 0.00 C ATOM 0 H THR A 26 2.903 -5.680 -2.825 1.00 0.00 H new ATOM 0 HA THR A 26 5.643 -6.158 -3.646 1.00 0.00 H new ATOM 0 HB THR A 26 5.999 -4.065 -2.671 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.424 -4.259 -1.341 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.076 -2.625 -3.238 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.324 -3.851 -4.504 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.015 -4.052 -3.315 1.00 0.00 H new ATOM 337 N GLY A 27 4.837 -6.691 -0.514 1.00 0.00 N ATOM 338 CA GLY A 27 5.245 -7.419 0.676 1.00 0.00 C ATOM 339 C GLY A 27 5.619 -6.457 1.805 1.00 0.00 C ATOM 340 O GLY A 27 6.196 -6.869 2.811 1.00 0.00 O ATOM 0 H GLY A 27 3.995 -6.127 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.436 -8.072 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.096 -8.059 0.442 1.00 0.00 H new ATOM 344 N ALA A 28 5.276 -5.193 1.602 1.00 0.00 N ATOM 345 CA ALA A 28 5.568 -4.170 2.590 1.00 0.00 C ATOM 346 C ALA A 28 4.436 -4.121 3.618 1.00 0.00 C ATOM 347 O ALA A 28 3.470 -4.875 3.519 1.00 0.00 O ATOM 348 CB ALA A 28 5.776 -2.826 1.888 1.00 0.00 C ATOM 0 H ALA A 28 4.798 -4.855 0.767 1.00 0.00 H new ATOM 0 HA ALA A 28 6.489 -4.405 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.995 -2.058 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.610 -2.905 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.871 -2.556 1.343 1.00 0.00 H new ATOM 354 N SER A 29 4.594 -3.226 4.583 1.00 0.00 N ATOM 355 CA SER A 29 3.597 -3.069 5.628 1.00 0.00 C ATOM 356 C SER A 29 2.476 -2.146 5.148 1.00 0.00 C ATOM 357 O SER A 29 2.593 -1.516 4.098 1.00 0.00 O ATOM 358 CB SER A 29 4.226 -2.519 6.910 1.00 0.00 C ATOM 359 OG SER A 29 4.286 -3.502 7.940 1.00 0.00 O ATOM 0 H SER A 29 5.397 -2.603 4.663 1.00 0.00 H new ATOM 0 HA SER A 29 3.179 -4.050 5.852 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.232 -2.158 6.694 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.648 -1.663 7.259 1.00 0.00 H new ATOM 0 HG SER A 29 4.695 -3.112 8.741 1.00 0.00 H new ATOM 365 N GLU A 30 1.414 -2.096 5.939 1.00 0.00 N ATOM 366 CA GLU A 30 0.273 -1.261 5.608 1.00 0.00 C ATOM 367 C GLU A 30 0.709 0.198 5.453 1.00 0.00 C ATOM 368 O GLU A 30 0.635 0.759 4.361 1.00 0.00 O ATOM 369 CB GLU A 30 -0.829 -1.395 6.661 1.00 0.00 C ATOM 370 CG GLU A 30 -1.899 -2.392 6.211 1.00 0.00 C ATOM 371 CD GLU A 30 -1.775 -3.711 6.977 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.541 -3.636 8.203 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.917 -4.764 6.320 1.00 0.00 O ATOM 0 H GLU A 30 1.320 -2.621 6.809 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.136 -1.600 4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.396 -1.723 7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.286 -0.422 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.889 -1.966 6.372 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.802 -2.578 5.141 1.00 0.00 H new ATOM 380 N SER A 31 1.155 0.769 6.562 1.00 0.00 N ATOM 381 CA SER A 31 1.604 2.151 6.564 1.00 0.00 C ATOM 382 C SER A 31 2.380 2.451 5.280 1.00 0.00 C ATOM 383 O SER A 31 2.207 3.511 4.680 1.00 0.00 O ATOM 384 CB SER A 31 2.470 2.448 7.789 1.00 0.00 C ATOM 385 OG SER A 31 1.807 2.116 9.006 1.00 0.00 O ATOM 0 H SER A 31 1.215 0.300 7.466 1.00 0.00 H new ATOM 0 HA SER A 31 0.726 2.795 6.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.402 1.886 7.719 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.735 3.505 7.798 1.00 0.00 H new ATOM 0 HG SER A 31 2.394 2.319 9.764 1.00 0.00 H new ATOM 391 N VAL A 32 3.217 1.499 4.897 1.00 0.00 N ATOM 392 CA VAL A 32 4.020 1.648 3.695 1.00 0.00 C ATOM 393 C VAL A 32 3.101 1.662 2.471 1.00 0.00 C ATOM 394 O VAL A 32 3.119 2.611 1.689 1.00 0.00 O ATOM 395 CB VAL A 32 5.080 0.546 3.633 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.824 0.575 2.297 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.055 0.658 4.807 1.00 0.00 C ATOM 0 H VAL A 32 3.357 0.621 5.397 1.00 0.00 H new ATOM 0 HA VAL A 32 4.557 2.597 3.710 1.00 0.00 H new ATOM 0 HB VAL A 32 4.570 -0.414 3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.571 -0.218 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.115 0.424 1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.316 1.540 2.175 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.798 -0.136 4.740 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.555 1.626 4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.508 0.564 5.745 1.00 0.00 H new ATOM 407 N GLY A 33 2.321 0.599 2.345 1.00 0.00 N ATOM 408 CA GLY A 33 1.397 0.478 1.230 1.00 0.00 C ATOM 409 C GLY A 33 0.471 1.693 1.150 1.00 0.00 C ATOM 410 O GLY A 33 -0.098 1.976 0.097 1.00 0.00 O ATOM 0 H GLY A 33 2.310 -0.186 2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.956 0.380 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.803 -0.429 1.342 1.00 0.00 H new ATOM 414 N LYS A 34 0.348 2.379 2.277 1.00 0.00 N ATOM 415 CA LYS A 34 -0.499 3.557 2.348 1.00 0.00 C ATOM 416 C LYS A 34 0.281 4.772 1.841 1.00 0.00 C ATOM 417 O LYS A 34 -0.255 5.592 1.098 1.00 0.00 O ATOM 418 CB LYS A 34 -1.057 3.731 3.762 1.00 0.00 C ATOM 419 CG LYS A 34 -2.108 4.843 3.803 1.00 0.00 C ATOM 420 CD LYS A 34 -2.426 5.243 5.245 1.00 0.00 C ATOM 421 CE LYS A 34 -3.917 5.077 5.544 1.00 0.00 C ATOM 422 NZ LYS A 34 -4.114 4.513 6.898 1.00 0.00 N ATOM 0 H LYS A 34 0.821 2.141 3.149 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.367 3.442 1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.500 2.794 4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.246 3.967 4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.746 5.711 3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.018 4.507 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.843 4.631 5.933 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.131 6.279 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.419 6.042 5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.372 4.422 4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.131 4.407 7.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.652 3.583 6.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.697 5.152 7.604 1.00 0.00 H new ATOM 436 N HIS A 35 1.534 4.849 2.264 1.00 0.00 N ATOM 437 CA HIS A 35 2.394 5.949 1.863 1.00 0.00 C ATOM 438 C HIS A 35 2.664 5.867 0.359 1.00 0.00 C ATOM 439 O HIS A 35 2.772 6.891 -0.313 1.00 0.00 O ATOM 440 CB HIS A 35 3.677 5.969 2.696 1.00 0.00 C ATOM 441 CG HIS A 35 4.691 6.990 2.237 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.803 8.245 2.810 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.638 6.928 1.258 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.776 8.900 2.194 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.291 8.083 1.232 1.00 0.00 N ATOM 0 H HIS A 35 1.975 4.167 2.881 1.00 0.00 H new ATOM 0 HA HIS A 35 1.891 6.897 2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.420 6.170 3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.133 4.980 2.666 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.825 6.082 0.613 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.104 9.905 2.415 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.053 8.320 0.597 1.00 0.00 H new ATOM 453 N MET A 36 2.766 4.638 -0.125 1.00 0.00 N ATOM 454 CA MET A 36 3.022 4.408 -1.537 1.00 0.00 C ATOM 455 C MET A 36 1.777 4.702 -2.375 1.00 0.00 C ATOM 456 O MET A 36 1.880 5.213 -3.489 1.00 0.00 O ATOM 457 CB MET A 36 3.449 2.954 -1.748 1.00 0.00 C ATOM 458 CG MET A 36 4.513 2.541 -0.730 1.00 0.00 C ATOM 459 SD MET A 36 6.123 2.527 -1.502 1.00 0.00 S ATOM 460 CE MET A 36 6.173 4.191 -2.145 1.00 0.00 C ATOM 0 H MET A 36 2.676 3.791 0.436 1.00 0.00 H new ATOM 0 HA MET A 36 3.819 5.080 -1.857 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.582 2.300 -1.658 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.839 2.829 -2.758 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.510 3.233 0.112 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.283 1.553 -0.332 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.190 4.431 -2.455 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.505 4.270 -3.002 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.855 4.890 -1.371 1.00 0.00 H new ATOM 470 N LEU A 37 0.628 4.367 -1.807 1.00 0.00 N ATOM 471 CA LEU A 37 -0.637 4.589 -2.487 1.00 0.00 C ATOM 472 C LEU A 37 -0.962 6.084 -2.475 1.00 0.00 C ATOM 473 O LEU A 37 -1.369 6.643 -3.493 1.00 0.00 O ATOM 474 CB LEU A 37 -1.735 3.716 -1.877 1.00 0.00 C ATOM 475 CG LEU A 37 -1.822 2.283 -2.404 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.623 1.395 -1.448 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.391 2.254 -3.824 1.00 0.00 C ATOM 0 H LEU A 37 0.546 3.943 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.566 4.286 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.583 3.677 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.695 4.203 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.812 1.876 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.670 0.381 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.137 1.380 -0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.633 1.791 -1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.442 1.223 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.391 2.687 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.746 2.831 -4.486 1.00 0.00 H new ATOM 489 N GLU A 38 -0.770 6.690 -1.313 1.00 0.00 N ATOM 490 CA GLU A 38 -1.037 8.109 -1.155 1.00 0.00 C ATOM 491 C GLU A 38 -0.055 8.931 -1.992 1.00 0.00 C ATOM 492 O GLU A 38 -0.298 10.106 -2.265 1.00 0.00 O ATOM 493 CB GLU A 38 -0.978 8.518 0.318 1.00 0.00 C ATOM 494 CG GLU A 38 -2.384 8.670 0.902 1.00 0.00 C ATOM 495 CD GLU A 38 -2.974 10.040 0.560 1.00 0.00 C ATOM 496 OE1 GLU A 38 -3.619 10.129 -0.507 1.00 0.00 O ATOM 497 OE2 GLU A 38 -2.767 10.967 1.372 1.00 0.00 O ATOM 0 H GLU A 38 -0.432 6.224 -0.471 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.046 8.310 -1.514 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.424 7.770 0.885 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.436 9.458 0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.031 7.884 0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.348 8.545 1.984 1.00 0.00 H new ATOM 504 N ALA A 39 1.034 8.281 -2.376 1.00 0.00 N ATOM 505 CA ALA A 39 2.054 8.937 -3.176 1.00 0.00 C ATOM 506 C ALA A 39 1.735 8.743 -4.660 1.00 0.00 C ATOM 507 O ALA A 39 2.351 9.373 -5.518 1.00 0.00 O ATOM 508 CB ALA A 39 3.431 8.386 -2.799 1.00 0.00 C ATOM 0 H ALA A 39 1.232 7.307 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 39 2.066 10.009 -2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.196 8.878 -3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.621 8.574 -1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.457 7.313 -2.987 1.00 0.00 H new ATOM 514 N CYS A 40 0.772 7.869 -4.916 1.00 0.00 N ATOM 515 CA CYS A 40 0.364 7.584 -6.281 1.00 0.00 C ATOM 516 C CYS A 40 -1.088 8.036 -6.452 1.00 0.00 C ATOM 517 O CYS A 40 -1.625 8.005 -7.558 1.00 0.00 O ATOM 518 CB CYS A 40 0.546 6.106 -6.630 1.00 0.00 C ATOM 519 SG CYS A 40 2.328 5.710 -6.766 1.00 0.00 S ATOM 0 H CYS A 40 0.263 7.349 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 40 1.000 8.134 -6.975 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.084 5.483 -5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.042 5.881 -7.570 1.00 0.00 H new ATOM 0 HG CYS A 40 2.897 6.546 -7.582 1.00 0.00 H new ATOM 525 N ASN A 41 -1.682 8.445 -5.341 1.00 0.00 N ATOM 526 CA ASN A 41 -3.061 8.902 -5.354 1.00 0.00 C ATOM 527 C ASN A 41 -3.996 7.692 -5.303 1.00 0.00 C ATOM 528 O ASN A 41 -4.963 7.618 -6.058 1.00 0.00 O ATOM 529 CB ASN A 41 -3.370 9.684 -6.632 1.00 0.00 C ATOM 530 CG ASN A 41 -4.334 10.838 -6.350 1.00 0.00 C ATOM 531 OD1 ASN A 41 -5.097 10.825 -5.397 1.00 0.00 O ATOM 532 ND2 ASN A 41 -4.258 11.834 -7.228 1.00 0.00 N ATOM 0 H ASN A 41 -1.233 8.469 -4.425 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.209 9.549 -4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.445 10.074 -7.056 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.805 9.016 -7.375 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.861 12.651 -7.126 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.597 11.781 -8.003 1.00 0.00 H new ATOM 539 N ASN A 42 -3.673 6.773 -4.404 1.00 0.00 N ATOM 540 CA ASN A 42 -4.472 5.570 -4.244 1.00 0.00 C ATOM 541 C ASN A 42 -4.389 4.735 -5.523 1.00 0.00 C ATOM 542 O ASN A 42 -5.407 4.260 -6.026 1.00 0.00 O ATOM 543 CB ASN A 42 -5.942 5.914 -3.998 1.00 0.00 C ATOM 544 CG ASN A 42 -6.076 7.099 -3.041 1.00 0.00 C ATOM 545 OD1 ASN A 42 -5.128 7.523 -2.401 1.00 0.00 O ATOM 546 ND2 ASN A 42 -7.302 7.609 -2.979 1.00 0.00 N ATOM 0 H ASN A 42 -2.869 6.838 -3.779 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.083 5.018 -3.388 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.427 6.150 -4.945 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.457 5.047 -3.584 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.494 8.403 -2.369 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.051 7.206 -3.542 1.00 0.00 H new ATOM 553 N ASN A 43 -3.168 4.580 -6.013 1.00 0.00 N ATOM 554 CA ASN A 43 -2.939 3.810 -7.224 1.00 0.00 C ATOM 555 C ASN A 43 -1.983 2.656 -6.916 1.00 0.00 C ATOM 556 O ASN A 43 -0.768 2.843 -6.888 1.00 0.00 O ATOM 557 CB ASN A 43 -2.302 4.674 -8.314 1.00 0.00 C ATOM 558 CG ASN A 43 -3.291 4.943 -9.449 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.975 4.346 -10.595 1.00 0.00 O flip ATOM 560 ND2 ASN A 43 -4.276 5.646 -9.295 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.326 4.975 -5.593 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.902 3.439 -7.575 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.969 5.619 -7.885 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.417 4.174 -8.709 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.460 6.075 -8.388 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.916 5.805 -10.073 1.00 0.00 H new ATOM 567 N LEU A 44 -2.569 1.488 -6.694 1.00 0.00 N ATOM 568 CA LEU A 44 -1.784 0.304 -6.390 1.00 0.00 C ATOM 569 C LEU A 44 -0.858 -0.006 -7.568 1.00 0.00 C ATOM 570 O LEU A 44 0.332 -0.253 -7.378 1.00 0.00 O ATOM 571 CB LEU A 44 -2.699 -0.860 -6.003 1.00 0.00 C ATOM 572 CG LEU A 44 -2.020 -2.222 -5.844 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.325 -2.332 -4.486 1.00 0.00 C ATOM 574 CD2 LEU A 44 -3.016 -3.361 -6.072 1.00 0.00 C ATOM 0 H LEU A 44 -3.577 1.337 -6.719 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.148 0.481 -5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.194 -0.611 -5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.478 -0.951 -6.760 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.249 -2.311 -6.609 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.850 -3.309 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.568 -1.552 -4.400 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.060 -2.213 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.508 -4.318 -5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.825 -3.287 -5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.425 -3.290 -7.080 1.00 0.00 H new ATOM 586 N GLU A 45 -1.440 0.017 -8.758 1.00 0.00 N ATOM 587 CA GLU A 45 -0.682 -0.259 -9.967 1.00 0.00 C ATOM 588 C GLU A 45 0.603 0.571 -9.988 1.00 0.00 C ATOM 589 O GLU A 45 1.691 0.031 -10.182 1.00 0.00 O ATOM 590 CB GLU A 45 -1.526 0.005 -11.215 1.00 0.00 C ATOM 591 CG GLU A 45 -2.448 -1.179 -11.514 1.00 0.00 C ATOM 592 CD GLU A 45 -2.273 -1.659 -12.956 1.00 0.00 C ATOM 593 OE1 GLU A 45 -2.954 -1.084 -13.833 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.461 -2.590 -13.150 1.00 0.00 O ATOM 0 H GLU A 45 -2.427 0.222 -8.911 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.410 -1.314 -9.970 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.121 0.907 -11.072 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.873 0.186 -12.068 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.231 -1.996 -10.826 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.485 -0.888 -11.347 1.00 0.00 H new ATOM 601 N MET A 46 0.435 1.869 -9.786 1.00 0.00 N ATOM 602 CA MET A 46 1.568 2.779 -9.779 1.00 0.00 C ATOM 603 C MET A 46 2.446 2.552 -8.546 1.00 0.00 C ATOM 604 O MET A 46 3.659 2.384 -8.666 1.00 0.00 O ATOM 605 CB MET A 46 1.064 4.223 -9.789 1.00 0.00 C ATOM 606 CG MET A 46 0.114 4.465 -10.964 1.00 0.00 C ATOM 607 SD MET A 46 0.999 5.218 -12.319 1.00 0.00 S ATOM 608 CE MET A 46 0.702 6.942 -11.962 1.00 0.00 C ATOM 0 H MET A 46 -0.469 2.313 -9.626 1.00 0.00 H new ATOM 0 HA MET A 46 2.168 2.589 -10.669 1.00 0.00 H new ATOM 0 HB2 MET A 46 0.551 4.439 -8.852 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.910 4.907 -9.854 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.327 3.522 -11.286 1.00 0.00 H new ATOM 0 HG3 MET A 46 -0.707 5.110 -10.652 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.189 7.559 -12.717 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.371 7.136 -11.971 1.00 0.00 H new ATOM 0 HE3 MET A 46 1.106 7.185 -10.979 1.00 0.00 H new ATOM 618 N ALA A 47 1.799 2.555 -7.390 1.00 0.00 N ATOM 619 CA ALA A 47 2.505 2.352 -6.137 1.00 0.00 C ATOM 620 C ALA A 47 3.483 1.185 -6.291 1.00 0.00 C ATOM 621 O ALA A 47 4.653 1.299 -5.930 1.00 0.00 O ATOM 622 CB ALA A 47 1.494 2.122 -5.012 1.00 0.00 C ATOM 0 H ALA A 47 0.793 2.695 -7.295 1.00 0.00 H new ATOM 0 HA ALA A 47 3.086 3.237 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.024 1.970 -4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.843 2.992 -4.925 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.894 1.240 -5.237 1.00 0.00 H new ATOM 628 N VAL A 48 2.966 0.088 -6.826 1.00 0.00 N ATOM 629 CA VAL A 48 3.778 -1.099 -7.032 1.00 0.00 C ATOM 630 C VAL A 48 4.958 -0.752 -7.942 1.00 0.00 C ATOM 631 O VAL A 48 6.113 -0.970 -7.577 1.00 0.00 O ATOM 632 CB VAL A 48 2.913 -2.236 -7.581 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.705 -3.543 -7.648 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.641 -2.407 -6.749 1.00 0.00 C ATOM 0 H VAL A 48 1.994 -0.003 -7.123 1.00 0.00 H new ATOM 0 HA VAL A 48 4.189 -1.450 -6.086 1.00 0.00 H new ATOM 0 HB VAL A 48 2.616 -1.972 -8.596 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.068 -4.335 -8.041 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.567 -3.413 -8.302 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.045 -3.814 -6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.044 -3.221 -7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.909 -2.638 -5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.062 -1.484 -6.775 1.00 0.00 H new ATOM 644 N THR A 49 4.628 -0.219 -9.109 1.00 0.00 N ATOM 645 CA THR A 49 5.646 0.159 -10.074 1.00 0.00 C ATOM 646 C THR A 49 6.631 1.150 -9.450 1.00 0.00 C ATOM 647 O THR A 49 7.812 1.156 -9.793 1.00 0.00 O ATOM 648 CB THR A 49 4.940 0.705 -11.317 1.00 0.00 C ATOM 649 OG1 THR A 49 4.320 -0.440 -11.896 1.00 0.00 O ATOM 650 CG2 THR A 49 5.924 1.179 -12.389 1.00 0.00 C ATOM 0 H THR A 49 3.669 -0.040 -9.408 1.00 0.00 H new ATOM 0 HA THR A 49 6.245 -0.701 -10.374 1.00 0.00 H new ATOM 0 HB THR A 49 4.290 1.532 -11.031 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.434 -0.569 -11.497 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.371 1.557 -13.249 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.550 1.974 -11.983 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.553 0.345 -12.700 1.00 0.00 H new ATOM 658 N MET A 50 6.108 1.963 -8.544 1.00 0.00 N ATOM 659 CA MET A 50 6.926 2.956 -7.869 1.00 0.00 C ATOM 660 C MET A 50 7.827 2.302 -6.819 1.00 0.00 C ATOM 661 O MET A 50 9.044 2.478 -6.844 1.00 0.00 O ATOM 662 CB MET A 50 6.022 3.989 -7.193 1.00 0.00 C ATOM 663 CG MET A 50 5.189 4.749 -8.227 1.00 0.00 C ATOM 664 SD MET A 50 5.363 6.508 -7.977 1.00 0.00 S ATOM 665 CE MET A 50 5.148 6.592 -6.207 1.00 0.00 C ATOM 0 H MET A 50 5.128 1.954 -8.262 1.00 0.00 H new ATOM 0 HA MET A 50 7.558 3.443 -8.611 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.361 3.491 -6.484 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.630 4.692 -6.623 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.512 4.483 -9.233 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.141 4.463 -8.143 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.408 7.355 -5.966 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.807 5.626 -5.836 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.098 6.847 -5.737 1.00 0.00 H new ATOM 675 N PHE A 51 7.195 1.560 -5.922 1.00 0.00 N ATOM 676 CA PHE A 51 7.924 0.879 -4.866 1.00 0.00 C ATOM 677 C PHE A 51 8.889 -0.157 -5.446 1.00 0.00 C ATOM 678 O PHE A 51 10.072 -0.165 -5.110 1.00 0.00 O ATOM 679 CB PHE A 51 6.888 0.163 -3.997 1.00 0.00 C ATOM 680 CG PHE A 51 7.495 -0.766 -2.944 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.059 -0.245 -1.821 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.470 -2.113 -3.130 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.622 -1.108 -0.844 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.033 -2.976 -2.152 1.00 0.00 C ATOM 685 CZ PHE A 51 8.598 -2.455 -1.030 1.00 0.00 C ATOM 0 H PHE A 51 6.185 1.415 -5.905 1.00 0.00 H new ATOM 0 HA PHE A 51 8.508 1.599 -4.293 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.271 0.909 -3.496 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.227 -0.417 -4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.079 0.825 -1.673 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.022 -2.527 -4.021 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.070 -0.694 0.048 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.012 -4.046 -2.299 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.027 -3.111 -0.287 1.00 0.00 H new ATOM 695 N LEU A 52 8.348 -1.005 -6.308 1.00 0.00 N ATOM 696 CA LEU A 52 9.146 -2.043 -6.938 1.00 0.00 C ATOM 697 C LEU A 52 10.435 -1.427 -7.486 1.00 0.00 C ATOM 698 O LEU A 52 11.524 -1.715 -6.992 1.00 0.00 O ATOM 699 CB LEU A 52 8.323 -2.786 -7.992 1.00 0.00 C ATOM 700 CG LEU A 52 7.356 -3.847 -7.463 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.545 -4.468 -8.603 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.098 -4.906 -6.645 1.00 0.00 C ATOM 0 H LEU A 52 7.366 -0.995 -6.585 1.00 0.00 H new ATOM 0 HA LEU A 52 9.438 -2.796 -6.206 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.751 -2.053 -8.561 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.010 -3.265 -8.690 1.00 0.00 H new ATOM 0 HG LEU A 52 6.648 -3.360 -6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.866 -5.219 -8.199 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.969 -3.691 -9.106 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.222 -4.937 -9.317 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.388 -5.648 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.843 -5.395 -7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.593 -4.431 -5.798 1.00 0.00 H new