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 43 ASN : amide:sc= -2.46! C(o=-3.6!,f=-17!) USER MOD Set 1.2: A 46 MET CE :methyl -171:sc= -1.11 (180deg=-1.31) USER MOD Set 2.1: A 40 CYS SG : rot -76:sc= -6.59! USER MOD Set 2.2: A 50 MET CE :methyl -130:sc= -4.8! (180deg=-2.8!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc=-0.00114 X(o=-0.0011,f=-0.089) USER MOD Single : A 23 THR OG1 : rot 41:sc= -0.532 USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.317 USER MOD Single : A 26 THR OG1 : rot -84:sc= 0.852! 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= -0.073 X(o=-0.073,f=-0.002) USER MOD Single : A 36 MET CE :methyl 166:sc= -1.37 (180deg=-2.63!) USER MOD Single : A 41 ASN : amide:sc= 0.597 K(o=0.6,f=-0.0081) USER MOD Single : A 42 ASN : amide:sc= -0.0229 X(o=-0.023,f=-0.27) USER MOD Single : A 49 THR OG1 : rot 90:sc= 0.0992 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.868 -1.547 -0.958 1.00 0.00 N ATOM 185 CA LEU A 18 -5.739 -1.437 -1.865 1.00 0.00 C ATOM 186 C LEU A 18 -4.449 -1.761 -1.109 1.00 0.00 C ATOM 187 O LEU A 18 -3.678 -2.622 -1.529 1.00 0.00 O ATOM 188 CB LEU A 18 -5.727 -0.065 -2.542 1.00 0.00 C ATOM 189 CG LEU A 18 -6.617 0.081 -3.778 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.905 1.553 -4.076 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.005 -0.639 -4.982 1.00 0.00 C ATOM 0 HA LEU A 18 -5.827 -2.164 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.031 0.682 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.701 0.168 -2.828 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.574 -0.398 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.539 1.628 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.414 2.004 -3.224 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.967 2.078 -4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.657 -0.520 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.027 -0.211 -5.203 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.894 -1.699 -4.754 1.00 0.00 H new ATOM 203 N ILE A 19 -4.255 -1.054 -0.005 1.00 0.00 N ATOM 204 CA ILE A 19 -3.071 -1.255 0.814 1.00 0.00 C ATOM 205 C ILE A 19 -2.773 -2.752 0.911 1.00 0.00 C ATOM 206 O ILE A 19 -1.663 -3.189 0.609 1.00 0.00 O ATOM 207 CB ILE A 19 -3.237 -0.571 2.172 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.208 0.952 2.027 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.191 -1.072 3.170 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.796 1.632 3.265 1.00 0.00 C ATOM 0 H ILE A 19 -4.897 -0.342 0.341 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.203 -0.786 0.351 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.216 -0.837 2.571 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.182 1.287 1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.773 1.248 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.331 -0.570 4.127 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.303 -2.148 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.193 -0.856 2.790 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.763 2.714 3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.830 1.314 3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.214 1.354 4.144 1.00 0.00 H new ATOM 222 N GLN A 20 -3.783 -3.498 1.334 1.00 0.00 N ATOM 223 CA GLN A 20 -3.642 -4.938 1.476 1.00 0.00 C ATOM 224 C GLN A 20 -3.041 -5.540 0.204 1.00 0.00 C ATOM 225 O GLN A 20 -2.127 -6.360 0.273 1.00 0.00 O ATOM 226 CB GLN A 20 -4.986 -5.590 1.809 1.00 0.00 C ATOM 227 CG GLN A 20 -5.323 -5.423 3.292 1.00 0.00 C ATOM 228 CD GLN A 20 -5.291 -6.770 4.016 1.00 0.00 C ATOM 229 OE1 GLN A 20 -6.307 -7.312 4.420 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.070 -7.279 4.158 1.00 0.00 N ATOM 0 H GLN A 20 -4.702 -3.133 1.583 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.963 -5.137 2.305 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.772 -5.142 1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.953 -6.650 1.557 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.611 -4.740 3.756 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.311 -4.974 3.396 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.261 -6.773 3.796 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.943 -8.175 4.629 1.00 0.00 H new ATOM 239 N GLN A 21 -3.578 -5.109 -0.928 1.00 0.00 N ATOM 240 CA GLN A 21 -3.106 -5.595 -2.213 1.00 0.00 C ATOM 241 C GLN A 21 -1.607 -5.327 -2.364 1.00 0.00 C ATOM 242 O GLN A 21 -0.861 -6.193 -2.820 1.00 0.00 O ATOM 243 CB GLN A 21 -3.894 -4.962 -3.362 1.00 0.00 C ATOM 244 CG GLN A 21 -5.401 -5.109 -3.140 1.00 0.00 C ATOM 245 CD GLN A 21 -6.014 -6.067 -4.162 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.509 -7.148 -4.420 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.129 -5.613 -4.728 1.00 0.00 N ATOM 0 H GLN A 21 -4.336 -4.428 -0.982 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.269 -6.672 -2.254 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.636 -3.906 -3.446 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.614 -5.434 -4.304 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.589 -5.478 -2.132 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.881 -4.133 -3.217 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.498 -4.699 -4.466 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.615 -6.179 -5.424 1.00 0.00 H new ATOM 256 N PHE A 22 -1.211 -4.125 -1.972 1.00 0.00 N ATOM 257 CA PHE A 22 0.186 -3.733 -2.058 1.00 0.00 C ATOM 258 C PHE A 22 1.043 -4.538 -1.079 1.00 0.00 C ATOM 259 O PHE A 22 2.037 -5.145 -1.473 1.00 0.00 O ATOM 260 CB PHE A 22 0.258 -2.252 -1.682 1.00 0.00 C ATOM 261 CG PHE A 22 1.656 -1.644 -1.815 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.044 -1.083 -2.992 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.510 -1.663 -0.757 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.341 -0.519 -3.116 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.807 -1.098 -0.881 1.00 0.00 C ATOM 266 CZ PHE A 22 4.195 -0.538 -2.058 1.00 0.00 C ATOM 0 H PHE A 22 -1.832 -3.410 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 22 0.563 -3.917 -3.064 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.432 -1.693 -2.314 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.083 -2.132 -0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.365 -1.067 -3.832 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.202 -2.108 0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.649 -0.075 -4.051 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.485 -1.113 -0.041 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.181 -0.108 -2.152 1.00 0.00 H new ATOM 276 N THR A 23 0.625 -4.518 0.179 1.00 0.00 N ATOM 277 CA THR A 23 1.342 -5.238 1.217 1.00 0.00 C ATOM 278 C THR A 23 1.461 -6.719 0.853 1.00 0.00 C ATOM 279 O THR A 23 2.329 -7.421 1.370 1.00 0.00 O ATOM 280 CB THR A 23 0.621 -4.995 2.545 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.761 -5.071 2.208 1.00 0.00 O ATOM 282 CG2 THR A 23 0.802 -3.564 3.055 1.00 0.00 C ATOM 0 H THR A 23 -0.201 -4.014 0.502 1.00 0.00 H new ATOM 0 HA THR A 23 2.365 -4.876 1.315 1.00 0.00 H new ATOM 0 HB THR A 23 0.990 -5.697 3.293 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.904 -5.809 1.579 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.271 -3.444 3.999 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.863 -3.363 3.207 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.402 -2.863 2.322 1.00 0.00 H new ATOM 290 N THR A 24 0.577 -7.151 -0.034 1.00 0.00 N ATOM 291 CA THR A 24 0.572 -8.536 -0.473 1.00 0.00 C ATOM 292 C THR A 24 1.427 -8.699 -1.732 1.00 0.00 C ATOM 293 O THR A 24 2.270 -9.593 -1.802 1.00 0.00 O ATOM 294 CB THR A 24 -0.883 -8.965 -0.668 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.375 -9.138 0.659 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.005 -10.356 -1.294 1.00 0.00 C ATOM 0 H THR A 24 -0.141 -6.566 -0.461 1.00 0.00 H new ATOM 0 HA THR A 24 1.021 -9.190 0.275 1.00 0.00 H new ATOM 0 HB THR A 24 -1.394 -8.237 -1.298 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.763 -8.296 0.977 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.058 -10.612 -1.410 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.521 -10.359 -2.271 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.523 -11.089 -0.648 1.00 0.00 H new ATOM 304 N ILE A 25 1.181 -7.822 -2.694 1.00 0.00 N ATOM 305 CA ILE A 25 1.917 -7.858 -3.946 1.00 0.00 C ATOM 306 C ILE A 25 3.396 -7.579 -3.670 1.00 0.00 C ATOM 307 O ILE A 25 4.249 -8.428 -3.924 1.00 0.00 O ATOM 308 CB ILE A 25 1.290 -6.903 -4.964 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.110 -7.372 -5.365 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.203 -6.720 -6.178 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.047 -6.181 -5.576 1.00 0.00 C ATOM 0 H ILE A 25 0.482 -7.082 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 25 1.857 -8.849 -4.395 1.00 0.00 H new ATOM 0 HB ILE A 25 1.180 -5.926 -4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.052 -7.960 -6.281 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.514 -8.025 -4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.734 -6.037 -6.886 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.159 -6.308 -5.855 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.367 -7.684 -6.659 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.036 -6.542 -5.860 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.122 -5.609 -4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.652 -5.543 -6.367 1.00 0.00 H new ATOM 323 N THR A 26 3.654 -6.386 -3.155 1.00 0.00 N ATOM 324 CA THR A 26 5.015 -5.984 -2.843 1.00 0.00 C ATOM 325 C THR A 26 5.543 -6.775 -1.644 1.00 0.00 C ATOM 326 O THR A 26 6.552 -7.471 -1.750 1.00 0.00 O ATOM 327 CB THR A 26 5.023 -4.470 -2.622 1.00 0.00 C ATOM 328 OG1 THR A 26 4.393 -4.300 -1.355 1.00 0.00 O ATOM 329 CG2 THR A 26 4.103 -3.732 -3.597 1.00 0.00 C ATOM 0 H THR A 26 2.944 -5.685 -2.946 1.00 0.00 H new ATOM 0 HA THR A 26 5.692 -6.210 -3.667 1.00 0.00 H new ATOM 0 HB THR A 26 6.041 -4.093 -2.726 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.420 -4.288 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.145 -2.661 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.428 -3.924 -4.620 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.080 -4.085 -3.469 1.00 0.00 H new ATOM 337 N GLY A 27 4.836 -6.642 -0.531 1.00 0.00 N ATOM 338 CA GLY A 27 5.221 -7.336 0.687 1.00 0.00 C ATOM 339 C GLY A 27 5.530 -6.343 1.809 1.00 0.00 C ATOM 340 O GLY A 27 5.981 -6.736 2.884 1.00 0.00 O ATOM 0 H GLY A 27 3.999 -6.065 -0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.418 -8.004 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.096 -7.957 0.495 1.00 0.00 H new ATOM 344 N ALA A 28 5.276 -5.075 1.521 1.00 0.00 N ATOM 345 CA ALA A 28 5.521 -4.023 2.492 1.00 0.00 C ATOM 346 C ALA A 28 4.420 -4.047 3.554 1.00 0.00 C ATOM 347 O ALA A 28 3.518 -4.882 3.499 1.00 0.00 O ATOM 348 CB ALA A 28 5.610 -2.675 1.774 1.00 0.00 C ATOM 0 H ALA A 28 4.903 -4.753 0.628 1.00 0.00 H new ATOM 0 HA ALA A 28 6.472 -4.185 3.000 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.794 -1.886 2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.427 -2.700 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.673 -2.477 1.254 1.00 0.00 H new ATOM 354 N SER A 29 4.528 -3.120 4.494 1.00 0.00 N ATOM 355 CA SER A 29 3.552 -3.025 5.567 1.00 0.00 C ATOM 356 C SER A 29 2.403 -2.105 5.148 1.00 0.00 C ATOM 357 O SER A 29 2.472 -1.455 4.106 1.00 0.00 O ATOM 358 CB SER A 29 4.199 -2.513 6.856 1.00 0.00 C ATOM 359 OG SER A 29 3.592 -3.074 8.016 1.00 0.00 O ATOM 0 H SER A 29 5.276 -2.428 4.535 1.00 0.00 H new ATOM 0 HA SER A 29 3.158 -4.023 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.262 -2.755 6.850 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.120 -1.427 6.895 1.00 0.00 H new ATOM 0 HG SER A 29 4.034 -2.724 8.818 1.00 0.00 H new ATOM 365 N GLU A 30 1.374 -2.081 5.982 1.00 0.00 N ATOM 366 CA GLU A 30 0.211 -1.252 5.711 1.00 0.00 C ATOM 367 C GLU A 30 0.631 0.208 5.531 1.00 0.00 C ATOM 368 O GLU A 30 0.462 0.778 4.454 1.00 0.00 O ATOM 369 CB GLU A 30 -0.831 -1.389 6.823 1.00 0.00 C ATOM 370 CG GLU A 30 -2.103 -2.059 6.301 1.00 0.00 C ATOM 371 CD GLU A 30 -2.769 -2.898 7.395 1.00 0.00 C ATOM 372 OE1 GLU A 30 -3.197 -2.286 8.398 1.00 0.00 O ATOM 373 OE2 GLU A 30 -2.836 -4.131 7.203 1.00 0.00 O ATOM 0 H GLU A 30 1.321 -2.622 6.845 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.248 -1.595 4.784 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.417 -1.975 7.644 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.072 -0.405 7.224 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.799 -1.299 5.946 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.861 -2.693 5.448 1.00 0.00 H new ATOM 380 N SER A 31 1.171 0.772 6.601 1.00 0.00 N ATOM 381 CA SER A 31 1.616 2.155 6.574 1.00 0.00 C ATOM 382 C SER A 31 2.365 2.439 5.271 1.00 0.00 C ATOM 383 O SER A 31 2.168 3.484 4.652 1.00 0.00 O ATOM 384 CB SER A 31 2.507 2.470 7.777 1.00 0.00 C ATOM 385 OG SER A 31 1.866 2.161 9.012 1.00 0.00 O ATOM 0 H SER A 31 1.311 0.296 7.492 1.00 0.00 H new ATOM 0 HA SER A 31 0.737 2.798 6.628 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.435 1.904 7.699 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.776 3.526 7.762 1.00 0.00 H new ATOM 0 HG SER A 31 2.468 2.375 9.755 1.00 0.00 H new ATOM 391 N VAL A 32 3.208 1.490 4.891 1.00 0.00 N ATOM 392 CA VAL A 32 3.987 1.624 3.672 1.00 0.00 C ATOM 393 C VAL A 32 3.045 1.607 2.466 1.00 0.00 C ATOM 394 O VAL A 32 3.086 2.508 1.629 1.00 0.00 O ATOM 395 CB VAL A 32 5.057 0.532 3.611 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.740 0.510 2.242 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.082 0.707 4.733 1.00 0.00 C ATOM 0 H VAL A 32 3.369 0.625 5.406 1.00 0.00 H new ATOM 0 HA VAL A 32 4.515 2.578 3.659 1.00 0.00 H new ATOM 0 HB VAL A 32 4.564 -0.430 3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.496 -0.275 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.998 0.315 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.214 1.474 2.056 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.832 -0.082 4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.567 1.678 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.578 0.650 5.698 1.00 0.00 H new ATOM 407 N GLY A 33 2.219 0.572 2.415 1.00 0.00 N ATOM 408 CA GLY A 33 1.270 0.426 1.325 1.00 0.00 C ATOM 409 C GLY A 33 0.389 1.670 1.195 1.00 0.00 C ATOM 410 O GLY A 33 -0.232 1.889 0.156 1.00 0.00 O ATOM 0 H GLY A 33 2.188 -0.173 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.806 0.257 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.645 -0.450 1.497 1.00 0.00 H new ATOM 414 N LYS A 34 0.363 2.452 2.264 1.00 0.00 N ATOM 415 CA LYS A 34 -0.432 3.669 2.282 1.00 0.00 C ATOM 416 C LYS A 34 0.406 4.828 1.737 1.00 0.00 C ATOM 417 O LYS A 34 -0.046 5.569 0.866 1.00 0.00 O ATOM 418 CB LYS A 34 -0.994 3.921 3.682 1.00 0.00 C ATOM 419 CG LYS A 34 -2.160 4.910 3.635 1.00 0.00 C ATOM 420 CD LYS A 34 -2.536 5.383 5.041 1.00 0.00 C ATOM 421 CE LYS A 34 -3.975 4.992 5.385 1.00 0.00 C ATOM 422 NZ LYS A 34 -4.065 4.532 6.788 1.00 0.00 N ATOM 0 H LYS A 34 0.879 2.267 3.124 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.299 3.568 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.328 2.980 4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.208 4.311 4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.889 5.768 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.022 4.439 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.853 4.947 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.424 6.465 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.636 5.845 5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.314 4.202 4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.048 4.271 7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.449 3.705 6.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.762 5.297 7.424 1.00 0.00 H new ATOM 436 N HIS A 35 1.611 4.948 2.273 1.00 0.00 N ATOM 437 CA HIS A 35 2.516 6.004 1.851 1.00 0.00 C ATOM 438 C HIS A 35 2.768 5.893 0.346 1.00 0.00 C ATOM 439 O HIS A 35 2.931 6.904 -0.335 1.00 0.00 O ATOM 440 CB HIS A 35 3.807 5.973 2.672 1.00 0.00 C ATOM 441 CG HIS A 35 4.852 6.960 2.210 1.00 0.00 C ATOM 442 ND1 HIS A 35 5.019 8.204 2.794 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.782 6.873 1.216 1.00 0.00 C ATOM 444 CE1 HIS A 35 6.008 8.829 2.170 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.478 8.002 1.192 1.00 0.00 N ATOM 0 H HIS A 35 1.982 4.332 2.996 1.00 0.00 H new ATOM 0 HA HIS A 35 2.059 6.976 2.037 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.567 6.176 3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.228 4.968 2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.927 6.028 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.377 9.819 2.396 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.239 8.217 0.548 1.00 0.00 H new ATOM 453 N MET A 36 2.793 4.656 -0.128 1.00 0.00 N ATOM 454 CA MET A 36 3.022 4.400 -1.540 1.00 0.00 C ATOM 455 C MET A 36 1.768 4.702 -2.362 1.00 0.00 C ATOM 456 O MET A 36 1.860 5.226 -3.471 1.00 0.00 O ATOM 457 CB MET A 36 3.422 2.936 -1.735 1.00 0.00 C ATOM 458 CG MET A 36 4.494 2.521 -0.725 1.00 0.00 C ATOM 459 SD MET A 36 6.096 2.497 -1.512 1.00 0.00 S ATOM 460 CE MET A 36 6.172 4.176 -2.113 1.00 0.00 C ATOM 0 H MET A 36 2.658 3.820 0.441 1.00 0.00 H new ATOM 0 HA MET A 36 3.824 5.053 -1.884 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.545 2.298 -1.623 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.796 2.789 -2.748 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.503 3.216 0.115 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.263 1.535 -0.321 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.194 4.410 -2.409 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.511 4.285 -2.973 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.857 4.859 -1.324 1.00 0.00 H new ATOM 470 N LEU A 37 0.625 4.358 -1.787 1.00 0.00 N ATOM 471 CA LEU A 37 -0.646 4.585 -2.454 1.00 0.00 C ATOM 472 C LEU A 37 -0.968 6.080 -2.433 1.00 0.00 C ATOM 473 O LEU A 37 -1.400 6.640 -3.439 1.00 0.00 O ATOM 474 CB LEU A 37 -1.739 3.712 -1.834 1.00 0.00 C ATOM 475 CG LEU A 37 -1.833 2.279 -2.363 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.724 1.420 -1.463 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.303 2.261 -3.819 1.00 0.00 C ATOM 0 H LEU A 37 0.552 3.924 -0.867 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.586 4.286 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.576 3.671 -0.757 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.700 4.201 -1.993 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.835 1.841 -2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.774 0.407 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.307 1.394 -0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.727 1.847 -1.430 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.361 1.231 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.287 2.724 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.596 2.815 -4.436 1.00 0.00 H new ATOM 489 N GLU A 38 -0.745 6.685 -1.275 1.00 0.00 N ATOM 490 CA GLU A 38 -1.006 8.105 -1.110 1.00 0.00 C ATOM 491 C GLU A 38 -0.054 8.925 -1.983 1.00 0.00 C ATOM 492 O GLU A 38 -0.288 10.108 -2.221 1.00 0.00 O ATOM 493 CB GLU A 38 -0.893 8.516 0.360 1.00 0.00 C ATOM 494 CG GLU A 38 -2.276 8.742 0.973 1.00 0.00 C ATOM 495 CD GLU A 38 -3.035 9.841 0.226 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.368 10.819 -0.175 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.264 9.677 0.072 1.00 0.00 O ATOM 0 H GLU A 38 -0.387 6.218 -0.442 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.028 8.306 -1.432 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.366 7.742 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.301 9.428 0.442 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.848 7.814 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.172 9.016 2.023 1.00 0.00 H new ATOM 504 N ALA A 39 1.000 8.262 -2.436 1.00 0.00 N ATOM 505 CA ALA A 39 1.989 8.915 -3.278 1.00 0.00 C ATOM 506 C ALA A 39 1.724 8.556 -4.741 1.00 0.00 C ATOM 507 O ALA A 39 2.533 8.860 -5.616 1.00 0.00 O ATOM 508 CB ALA A 39 3.393 8.511 -2.824 1.00 0.00 C ATOM 0 H ALA A 39 1.191 7.280 -2.236 1.00 0.00 H new ATOM 0 HA ALA A 39 1.916 9.999 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.134 9.001 -3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.542 8.814 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.505 7.430 -2.905 1.00 0.00 H new ATOM 514 N CYS A 40 0.586 7.913 -4.963 1.00 0.00 N ATOM 515 CA CYS A 40 0.204 7.510 -6.305 1.00 0.00 C ATOM 516 C CYS A 40 -1.311 7.678 -6.444 1.00 0.00 C ATOM 517 O CYS A 40 -1.968 6.883 -7.115 1.00 0.00 O ATOM 518 CB CYS A 40 0.650 6.079 -6.614 1.00 0.00 C ATOM 519 SG CYS A 40 2.476 5.999 -6.707 1.00 0.00 S ATOM 0 H CYS A 40 -0.083 7.662 -4.235 1.00 0.00 H new ATOM 0 HA CYS A 40 0.708 8.144 -7.035 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.287 5.401 -5.841 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.215 5.749 -7.557 1.00 0.00 H new ATOM 0 HG CYS A 40 2.875 6.503 -7.837 1.00 0.00 H new ATOM 525 N ASN A 41 -1.820 8.717 -5.800 1.00 0.00 N ATOM 526 CA ASN A 41 -3.245 9.000 -5.843 1.00 0.00 C ATOM 527 C ASN A 41 -4.024 7.712 -5.567 1.00 0.00 C ATOM 528 O ASN A 41 -4.958 7.380 -6.295 1.00 0.00 O ATOM 529 CB ASN A 41 -3.662 9.518 -7.221 1.00 0.00 C ATOM 530 CG ASN A 41 -4.866 10.455 -7.113 1.00 0.00 C ATOM 531 OD1 ASN A 41 -4.743 11.669 -7.103 1.00 0.00 O ATOM 532 ND2 ASN A 41 -6.035 9.826 -7.033 1.00 0.00 N ATOM 0 H ASN A 41 -1.271 9.374 -5.245 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.461 9.759 -5.091 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.827 10.045 -7.683 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.908 8.678 -7.870 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.899 10.363 -6.958 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.068 8.807 -7.047 1.00 0.00 H new ATOM 539 N ASN A 42 -3.611 7.023 -4.514 1.00 0.00 N ATOM 540 CA ASN A 42 -4.259 5.780 -4.132 1.00 0.00 C ATOM 541 C ASN A 42 -4.308 4.843 -5.341 1.00 0.00 C ATOM 542 O ASN A 42 -5.366 4.316 -5.680 1.00 0.00 O ATOM 543 CB ASN A 42 -5.696 6.027 -3.668 1.00 0.00 C ATOM 544 CG ASN A 42 -5.749 7.136 -2.615 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.785 7.414 -1.920 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.925 7.752 -2.536 1.00 0.00 N ATOM 0 H ASN A 42 -2.835 7.302 -3.913 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.687 5.339 -3.315 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.316 6.301 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.112 5.108 -3.255 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.061 8.507 -1.864 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.691 7.470 -3.148 1.00 0.00 H new ATOM 553 N ASN A 43 -3.149 4.665 -5.958 1.00 0.00 N ATOM 554 CA ASN A 43 -3.046 3.801 -7.122 1.00 0.00 C ATOM 555 C ASN A 43 -2.067 2.665 -6.823 1.00 0.00 C ATOM 556 O ASN A 43 -0.859 2.886 -6.743 1.00 0.00 O ATOM 557 CB ASN A 43 -2.521 4.572 -8.335 1.00 0.00 C ATOM 558 CG ASN A 43 -2.502 3.685 -9.582 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.229 2.498 -9.527 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.806 4.327 -10.706 1.00 0.00 N ATOM 0 H ASN A 43 -2.273 5.104 -5.674 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.040 3.414 -7.344 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.148 5.445 -8.515 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.515 4.939 -8.130 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.820 3.824 -11.593 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.025 5.323 -10.681 1.00 0.00 H new ATOM 567 N LEU A 44 -2.623 1.473 -6.667 1.00 0.00 N ATOM 568 CA LEU A 44 -1.814 0.301 -6.379 1.00 0.00 C ATOM 569 C LEU A 44 -0.828 0.073 -7.526 1.00 0.00 C ATOM 570 O LEU A 44 0.384 0.069 -7.316 1.00 0.00 O ATOM 571 CB LEU A 44 -2.706 -0.907 -6.085 1.00 0.00 C ATOM 572 CG LEU A 44 -1.988 -2.250 -5.932 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.424 -2.412 -4.519 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.907 -3.410 -6.319 1.00 0.00 C ATOM 0 H LEU A 44 -3.625 1.293 -6.735 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.223 0.458 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.262 -0.708 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.437 -0.998 -6.888 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.143 -2.266 -6.620 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.919 -3.374 -4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.713 -1.611 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.238 -2.366 -3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.372 -4.353 -6.201 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.786 -3.408 -5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.218 -3.297 -7.357 1.00 0.00 H new ATOM 586 N GLU A 45 -1.384 -0.112 -8.714 1.00 0.00 N ATOM 587 CA GLU A 45 -0.569 -0.340 -9.895 1.00 0.00 C ATOM 588 C GLU A 45 0.664 0.565 -9.872 1.00 0.00 C ATOM 589 O GLU A 45 1.794 0.084 -9.953 1.00 0.00 O ATOM 590 CB GLU A 45 -1.382 -0.126 -11.173 1.00 0.00 C ATOM 591 CG GLU A 45 -2.138 -1.398 -11.562 1.00 0.00 C ATOM 592 CD GLU A 45 -1.765 -1.846 -12.977 1.00 0.00 C ATOM 593 OE1 GLU A 45 -0.634 -2.356 -13.131 1.00 0.00 O ATOM 594 OE2 GLU A 45 -2.619 -1.669 -13.872 1.00 0.00 O ATOM 0 H GLU A 45 -2.390 -0.109 -8.884 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.235 -1.377 -9.886 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.089 0.691 -11.026 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.718 0.169 -11.985 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.909 -2.193 -10.853 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.212 -1.219 -11.504 1.00 0.00 H new ATOM 601 N MET A 46 0.407 1.860 -9.760 1.00 0.00 N ATOM 602 CA MET A 46 1.482 2.836 -9.725 1.00 0.00 C ATOM 603 C MET A 46 2.389 2.610 -8.514 1.00 0.00 C ATOM 604 O MET A 46 3.602 2.469 -8.660 1.00 0.00 O ATOM 605 CB MET A 46 0.889 4.246 -9.664 1.00 0.00 C ATOM 606 CG MET A 46 1.046 4.965 -11.005 1.00 0.00 C ATOM 607 SD MET A 46 1.087 6.731 -10.749 1.00 0.00 S ATOM 608 CE MET A 46 -0.592 7.005 -10.209 1.00 0.00 C ATOM 0 H MET A 46 -0.531 2.256 -9.692 1.00 0.00 H new ATOM 0 HA MET A 46 2.081 2.723 -10.629 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.167 4.189 -9.399 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.384 4.819 -8.880 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.963 4.639 -11.497 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.220 4.704 -11.666 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.788 8.076 -10.158 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.281 6.544 -10.916 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.734 6.563 -9.223 1.00 0.00 H new ATOM 618 N ALA A 47 1.765 2.582 -7.345 1.00 0.00 N ATOM 619 CA ALA A 47 2.501 2.376 -6.109 1.00 0.00 C ATOM 620 C ALA A 47 3.482 1.216 -6.292 1.00 0.00 C ATOM 621 O ALA A 47 4.677 1.365 -6.045 1.00 0.00 O ATOM 622 CB ALA A 47 1.516 2.131 -4.964 1.00 0.00 C ATOM 0 H ALA A 47 0.758 2.699 -7.228 1.00 0.00 H new ATOM 0 HA ALA A 47 3.082 3.263 -5.856 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.067 1.976 -4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.861 2.995 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.917 1.247 -5.182 1.00 0.00 H new ATOM 628 N VAL A 48 2.940 0.087 -6.724 1.00 0.00 N ATOM 629 CA VAL A 48 3.752 -1.097 -6.943 1.00 0.00 C ATOM 630 C VAL A 48 4.901 -0.753 -7.893 1.00 0.00 C ATOM 631 O VAL A 48 6.069 -0.941 -7.555 1.00 0.00 O ATOM 632 CB VAL A 48 2.878 -2.245 -7.453 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.712 -3.505 -7.691 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.724 -2.525 -6.488 1.00 0.00 C ATOM 0 H VAL A 48 1.948 -0.033 -6.928 1.00 0.00 H new ATOM 0 HA VAL A 48 4.194 -1.435 -6.006 1.00 0.00 H new ATOM 0 HB VAL A 48 2.450 -1.942 -8.408 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.067 -4.305 -8.053 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.483 -3.296 -8.433 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.182 -3.812 -6.757 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.118 -3.345 -6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.124 -2.798 -5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.106 -1.632 -6.391 1.00 0.00 H new ATOM 644 N THR A 49 4.530 -0.256 -9.064 1.00 0.00 N ATOM 645 CA THR A 49 5.515 0.116 -10.065 1.00 0.00 C ATOM 646 C THR A 49 6.524 1.105 -9.479 1.00 0.00 C ATOM 647 O THR A 49 7.696 1.098 -9.854 1.00 0.00 O ATOM 648 CB THR A 49 4.768 0.661 -11.284 1.00 0.00 C ATOM 649 OG1 THR A 49 4.155 -0.490 -11.859 1.00 0.00 O ATOM 650 CG2 THR A 49 5.715 1.163 -12.375 1.00 0.00 C ATOM 0 H THR A 49 3.561 -0.102 -9.342 1.00 0.00 H new ATOM 0 HA THR A 49 6.100 -0.747 -10.383 1.00 0.00 H new ATOM 0 HB THR A 49 4.110 1.473 -10.973 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.266 -0.617 -11.467 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.134 1.539 -13.217 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.337 1.965 -11.977 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.351 0.344 -12.710 1.00 0.00 H new ATOM 658 N MET A 50 6.033 1.934 -8.569 1.00 0.00 N ATOM 659 CA MET A 50 6.877 2.927 -7.928 1.00 0.00 C ATOM 660 C MET A 50 7.790 2.279 -6.885 1.00 0.00 C ATOM 661 O MET A 50 9.009 2.430 -6.942 1.00 0.00 O ATOM 662 CB MET A 50 6.000 3.984 -7.253 1.00 0.00 C ATOM 663 CG MET A 50 5.171 4.749 -8.287 1.00 0.00 C ATOM 664 SD MET A 50 5.484 6.501 -8.144 1.00 0.00 S ATOM 665 CE MET A 50 5.373 6.692 -6.373 1.00 0.00 C ATOM 0 H MET A 50 5.061 1.938 -8.261 1.00 0.00 H new ATOM 0 HA MET A 50 7.501 3.393 -8.691 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.337 3.506 -6.532 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.627 4.681 -6.696 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.421 4.407 -9.291 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.110 4.547 -8.137 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.704 7.519 -6.138 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.984 5.774 -5.932 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.363 6.899 -5.967 1.00 0.00 H new ATOM 675 N PHE A 51 7.164 1.572 -5.955 1.00 0.00 N ATOM 676 CA PHE A 51 7.905 0.901 -4.901 1.00 0.00 C ATOM 677 C PHE A 51 8.886 -0.119 -5.483 1.00 0.00 C ATOM 678 O PHE A 51 10.076 -0.089 -5.174 1.00 0.00 O ATOM 679 CB PHE A 51 6.881 0.168 -4.031 1.00 0.00 C ATOM 680 CG PHE A 51 7.503 -0.774 -2.999 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.057 -0.269 -1.864 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.502 -2.117 -3.215 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.634 -1.144 -0.905 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.078 -2.991 -2.257 1.00 0.00 C ATOM 685 CZ PHE A 51 8.632 -2.486 -1.122 1.00 0.00 C ATOM 0 H PHE A 51 6.152 1.450 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 51 8.478 1.630 -4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.267 0.904 -3.512 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.215 -0.405 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.058 0.797 -1.692 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.063 -2.518 -4.116 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.074 -0.743 -0.004 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.077 -4.057 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.070 -3.151 -0.393 1.00 0.00 H new ATOM 695 N LEU A 52 8.349 -0.999 -6.316 1.00 0.00 N ATOM 696 CA LEU A 52 9.162 -2.026 -6.945 1.00 0.00 C ATOM 697 C LEU A 52 10.438 -1.391 -7.502 1.00 0.00 C ATOM 698 O LEU A 52 11.542 -1.745 -7.091 1.00 0.00 O ATOM 699 CB LEU A 52 8.347 -2.789 -7.991 1.00 0.00 C ATOM 700 CG LEU A 52 7.461 -3.917 -7.459 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.792 -4.677 -8.607 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.253 -4.849 -6.540 1.00 0.00 C ATOM 0 H LEU A 52 7.361 -1.022 -6.570 1.00 0.00 H new ATOM 0 HA LEU A 52 9.471 -2.770 -6.211 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.715 -2.076 -8.521 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.036 -3.210 -8.723 1.00 0.00 H new ATOM 0 HG LEU A 52 6.666 -3.473 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.168 -5.473 -8.201 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.174 -3.991 -9.186 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.557 -5.109 -9.252 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.600 -5.642 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.082 -5.288 -7.094 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.642 -4.282 -5.694 1.00 0.00 H new