USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=11 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 94:sc= -5.97! USER MOD Set 1.2: A 50 MET CE :methyl -120:sc= -4.83! (180deg=-2.66!) USER MOD Single : A 20 GLN : amide:sc= -0.015 X(o=-0.015,f=-0.0047) USER MOD Single : A 21 GLN : amide:sc=-0.000446 X(o=-0.00045,f=-0.015) USER MOD Single : A 23 THR OG1 : rot -7:sc= -0.0287 USER MOD Single : A 24 THR OG1 : rot 94:sc= 0.204 USER MOD Single : A 26 THR OG1 : rot -83:sc= -0.192! 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= -0.0732 X(o=-0.073,f=0) USER MOD Single : A 36 MET CE :methyl 165:sc= -1.28 (180deg=-2.36) USER MOD Single : A 41 ASN : amide:sc= -0.16 K(o=-0.16,f=-2.4!) USER MOD Single : A 42 ASN : amide:sc= -0.675 K(o=-0.68,f=-3.8!) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.611 F(o=-1.7!,f=-0.61) USER MOD Single : A 46 MET CE :methyl -148:sc= -0.689 (180deg=-1.14) USER MOD Single : A 49 THR OG1 : rot 86:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.848 -1.510 -1.016 1.00 0.00 N ATOM 185 CA LEU A 18 -5.718 -1.404 -1.923 1.00 0.00 C ATOM 186 C LEU A 18 -4.435 -1.778 -1.177 1.00 0.00 C ATOM 187 O LEU A 18 -3.680 -2.638 -1.627 1.00 0.00 O ATOM 188 CB LEU A 18 -5.673 -0.015 -2.563 1.00 0.00 C ATOM 189 CG LEU A 18 -6.590 0.196 -3.770 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.856 1.685 -4.002 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.021 -0.485 -5.016 1.00 0.00 C ATOM 0 HA LEU A 18 -5.825 -2.107 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.930 0.722 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.647 0.189 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.550 -0.274 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.510 1.808 -4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.335 2.111 -3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.912 2.199 -4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.692 -0.320 -5.859 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.041 -0.066 -5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.924 -1.555 -4.834 1.00 0.00 H new ATOM 203 N ILE A 19 -4.228 -1.113 -0.050 1.00 0.00 N ATOM 204 CA ILE A 19 -3.050 -1.366 0.763 1.00 0.00 C ATOM 205 C ILE A 19 -2.771 -2.869 0.795 1.00 0.00 C ATOM 206 O ILE A 19 -1.664 -3.306 0.481 1.00 0.00 O ATOM 207 CB ILE A 19 -3.212 -0.740 2.150 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.100 0.784 2.080 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.216 -1.344 3.143 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.522 1.425 3.404 1.00 0.00 C ATOM 0 H ILE A 19 -4.856 -0.399 0.320 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.174 -0.889 0.324 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.212 -0.972 2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.074 1.067 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.727 1.162 1.272 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.352 -0.882 4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.387 -2.418 3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.199 -1.163 2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.433 2.509 3.328 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.556 1.160 3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.877 1.063 4.205 1.00 0.00 H new ATOM 222 N GLN A 20 -3.793 -3.621 1.177 1.00 0.00 N ATOM 223 CA GLN A 20 -3.671 -5.067 1.255 1.00 0.00 C ATOM 224 C GLN A 20 -2.994 -5.611 -0.005 1.00 0.00 C ATOM 225 O GLN A 20 -2.004 -6.335 0.081 1.00 0.00 O ATOM 226 CB GLN A 20 -5.037 -5.721 1.469 1.00 0.00 C ATOM 227 CG GLN A 20 -5.374 -5.812 2.959 1.00 0.00 C ATOM 228 CD GLN A 20 -5.204 -7.243 3.473 1.00 0.00 C ATOM 229 OE1 GLN A 20 -5.916 -8.157 3.090 1.00 0.00 O ATOM 230 NE2 GLN A 20 -4.224 -7.386 4.361 1.00 0.00 N ATOM 0 H GLN A 20 -4.710 -3.256 1.436 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.048 -5.314 2.114 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.805 -5.144 0.953 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.039 -6.719 1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.728 -5.140 3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.400 -5.482 3.124 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.665 -6.579 4.638 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.031 -8.303 4.765 1.00 0.00 H new ATOM 239 N GLN A 21 -3.556 -5.240 -1.147 1.00 0.00 N ATOM 240 CA GLN A 21 -3.019 -5.682 -2.423 1.00 0.00 C ATOM 241 C GLN A 21 -1.516 -5.405 -2.491 1.00 0.00 C ATOM 242 O GLN A 21 -0.740 -6.265 -2.904 1.00 0.00 O ATOM 243 CB GLN A 21 -3.752 -5.013 -3.587 1.00 0.00 C ATOM 244 CG GLN A 21 -5.261 -5.251 -3.493 1.00 0.00 C ATOM 245 CD GLN A 21 -5.735 -6.206 -4.590 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.168 -7.263 -4.816 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.803 -5.778 -5.257 1.00 0.00 N ATOM 0 H GLN A 21 -4.377 -4.639 -1.215 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.175 -6.757 -2.508 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.548 -3.942 -3.583 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.376 -5.405 -4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.507 -5.664 -2.515 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.789 -4.301 -3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.229 -4.883 -5.017 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.196 -6.345 -6.009 1.00 0.00 H new ATOM 256 N PHE A 22 -1.149 -4.200 -2.077 1.00 0.00 N ATOM 257 CA PHE A 22 0.248 -3.799 -2.086 1.00 0.00 C ATOM 258 C PHE A 22 1.063 -4.631 -1.094 1.00 0.00 C ATOM 259 O PHE A 22 1.978 -5.353 -1.488 1.00 0.00 O ATOM 260 CB PHE A 22 0.294 -2.330 -1.661 1.00 0.00 C ATOM 261 CG PHE A 22 1.680 -1.693 -1.774 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.109 -1.206 -2.969 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.483 -1.613 -0.679 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.396 -0.615 -3.074 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.770 -1.022 -0.785 1.00 0.00 C ATOM 266 CZ PHE A 22 4.199 -0.535 -1.980 1.00 0.00 C ATOM 0 H PHE A 22 -1.795 -3.489 -1.733 1.00 0.00 H new ATOM 0 HA PHE A 22 0.672 -3.949 -3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.406 -1.763 -2.274 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.048 -2.250 -0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.471 -1.269 -3.838 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.142 -1.999 0.270 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.737 -0.229 -4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.408 -0.959 0.084 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.177 -0.085 -2.060 1.00 0.00 H new ATOM 276 N THR A 23 0.703 -4.502 0.174 1.00 0.00 N ATOM 277 CA THR A 23 1.389 -5.233 1.226 1.00 0.00 C ATOM 278 C THR A 23 1.438 -6.725 0.893 1.00 0.00 C ATOM 279 O THR A 23 2.302 -7.447 1.388 1.00 0.00 O ATOM 280 CB THR A 23 0.686 -4.928 2.550 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.644 -5.400 2.354 1.00 0.00 O ATOM 282 CG2 THR A 23 0.517 -3.427 2.791 1.00 0.00 C ATOM 0 H THR A 23 -0.056 -3.902 0.497 1.00 0.00 H new ATOM 0 HA THR A 23 2.429 -4.917 1.314 1.00 0.00 H new ATOM 0 HB THR A 23 1.254 -5.366 3.371 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.760 -5.674 1.420 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.013 -3.266 3.744 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.497 -2.950 2.814 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.079 -2.994 1.987 1.00 0.00 H new ATOM 290 N THR A 24 0.500 -7.144 0.056 1.00 0.00 N ATOM 291 CA THR A 24 0.425 -8.537 -0.348 1.00 0.00 C ATOM 292 C THR A 24 1.272 -8.775 -1.600 1.00 0.00 C ATOM 293 O THR A 24 1.951 -9.795 -1.710 1.00 0.00 O ATOM 294 CB THR A 24 -1.050 -8.897 -0.535 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.537 -9.065 0.794 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.241 -10.272 -1.178 1.00 0.00 C ATOM 0 H THR A 24 -0.215 -6.542 -0.353 1.00 0.00 H new ATOM 0 HA THR A 24 0.840 -9.193 0.417 1.00 0.00 H new ATOM 0 HB THR A 24 -1.533 -8.138 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.929 -8.223 1.108 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.306 -10.478 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.766 -10.284 -2.159 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.787 -11.035 -0.546 1.00 0.00 H new ATOM 304 N ILE A 25 1.204 -7.817 -2.512 1.00 0.00 N ATOM 305 CA ILE A 25 1.956 -7.910 -3.752 1.00 0.00 C ATOM 306 C ILE A 25 3.436 -7.643 -3.467 1.00 0.00 C ATOM 307 O ILE A 25 4.287 -8.484 -3.752 1.00 0.00 O ATOM 308 CB ILE A 25 1.358 -6.983 -4.812 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.019 -7.479 -5.259 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.315 -6.809 -5.992 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.837 -6.342 -5.878 1.00 0.00 C ATOM 0 H ILE A 25 0.640 -6.972 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 25 1.886 -8.916 -4.165 1.00 0.00 H new ATOM 0 HB ILE A 25 1.217 -5.999 -4.365 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.098 -8.284 -5.984 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.555 -7.894 -4.405 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.865 -6.146 -6.731 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.252 -6.378 -5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.511 -7.780 -6.448 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.811 -6.721 -6.187 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.973 -5.549 -5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.310 -5.945 -6.746 1.00 0.00 H new ATOM 323 N THR A 26 3.696 -6.471 -2.909 1.00 0.00 N ATOM 324 CA THR A 26 5.058 -6.083 -2.582 1.00 0.00 C ATOM 325 C THR A 26 5.570 -6.891 -1.388 1.00 0.00 C ATOM 326 O THR A 26 6.564 -7.607 -1.499 1.00 0.00 O ATOM 327 CB THR A 26 5.076 -4.572 -2.347 1.00 0.00 C ATOM 328 OG1 THR A 26 4.156 -4.376 -1.276 1.00 0.00 O ATOM 329 CG2 THR A 26 4.464 -3.790 -3.511 1.00 0.00 C ATOM 0 H THR A 26 2.987 -5.776 -2.675 1.00 0.00 H new ATOM 0 HA THR A 26 5.741 -6.306 -3.402 1.00 0.00 H new ATOM 0 HB THR A 26 6.103 -4.242 -2.189 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.243 -4.339 -1.631 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.502 -2.723 -3.292 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.026 -3.994 -4.422 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.427 -4.095 -3.649 1.00 0.00 H new ATOM 337 N GLY A 27 4.869 -6.747 -0.273 1.00 0.00 N ATOM 338 CA GLY A 27 5.241 -7.454 0.941 1.00 0.00 C ATOM 339 C GLY A 27 5.635 -6.474 2.047 1.00 0.00 C ATOM 340 O GLY A 27 6.200 -6.874 3.064 1.00 0.00 O ATOM 0 H GLY A 27 4.046 -6.151 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.407 -8.071 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.073 -8.127 0.734 1.00 0.00 H new ATOM 344 N ALA A 28 5.321 -5.208 1.812 1.00 0.00 N ATOM 345 CA ALA A 28 5.636 -4.168 2.776 1.00 0.00 C ATOM 346 C ALA A 28 4.542 -4.122 3.846 1.00 0.00 C ATOM 347 O ALA A 28 3.663 -4.982 3.877 1.00 0.00 O ATOM 348 CB ALA A 28 5.797 -2.831 2.050 1.00 0.00 C ATOM 0 H ALA A 28 4.852 -4.879 0.968 1.00 0.00 H new ATOM 0 HA ALA A 28 6.580 -4.383 3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.033 -2.050 2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.604 -2.907 1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.868 -2.581 1.537 1.00 0.00 H new ATOM 354 N SER A 29 4.633 -3.110 4.696 1.00 0.00 N ATOM 355 CA SER A 29 3.662 -2.941 5.764 1.00 0.00 C ATOM 356 C SER A 29 2.507 -2.059 5.287 1.00 0.00 C ATOM 357 O SER A 29 2.614 -1.393 4.258 1.00 0.00 O ATOM 358 CB SER A 29 4.313 -2.335 7.009 1.00 0.00 C ATOM 359 OG SER A 29 3.992 -3.067 8.189 1.00 0.00 O ATOM 0 H SER A 29 5.364 -2.399 4.667 1.00 0.00 H new ATOM 0 HA SER A 29 3.274 -3.924 6.031 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.395 -2.314 6.879 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.985 -1.302 7.123 1.00 0.00 H new ATOM 0 HG SER A 29 4.428 -2.650 8.961 1.00 0.00 H new ATOM 365 N GLU A 30 1.429 -2.082 6.057 1.00 0.00 N ATOM 366 CA GLU A 30 0.255 -1.293 5.725 1.00 0.00 C ATOM 367 C GLU A 30 0.644 0.171 5.510 1.00 0.00 C ATOM 368 O GLU A 30 0.504 0.699 4.407 1.00 0.00 O ATOM 369 CB GLU A 30 -0.816 -1.422 6.810 1.00 0.00 C ATOM 370 CG GLU A 30 -2.114 -1.991 6.233 1.00 0.00 C ATOM 371 CD GLU A 30 -2.748 -2.996 7.198 1.00 0.00 C ATOM 372 OE1 GLU A 30 -2.041 -3.961 7.558 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.926 -2.775 7.553 1.00 0.00 O ATOM 0 H GLU A 30 1.344 -2.635 6.910 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.167 -1.677 4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.454 -2.070 7.608 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.008 -0.445 7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.815 -1.180 6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.910 -2.476 5.279 1.00 0.00 H new ATOM 380 N SER A 31 1.124 0.787 6.580 1.00 0.00 N ATOM 381 CA SER A 31 1.534 2.179 6.522 1.00 0.00 C ATOM 382 C SER A 31 2.288 2.449 5.218 1.00 0.00 C ATOM 383 O SER A 31 1.974 3.397 4.500 1.00 0.00 O ATOM 384 CB SER A 31 2.404 2.548 7.725 1.00 0.00 C ATOM 385 OG SER A 31 1.623 2.959 8.843 1.00 0.00 O ATOM 0 H SER A 31 1.238 0.347 7.493 1.00 0.00 H new ATOM 0 HA SER A 31 0.639 2.800 6.552 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.016 1.691 8.006 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.087 3.350 7.446 1.00 0.00 H new ATOM 0 HG SER A 31 2.215 3.184 9.591 1.00 0.00 H new ATOM 391 N VAL A 32 3.269 1.599 4.953 1.00 0.00 N ATOM 392 CA VAL A 32 4.070 1.733 3.748 1.00 0.00 C ATOM 393 C VAL A 32 3.149 1.740 2.526 1.00 0.00 C ATOM 394 O VAL A 32 3.182 2.673 1.726 1.00 0.00 O ATOM 395 CB VAL A 32 5.125 0.626 3.696 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.776 0.554 2.313 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.179 0.821 4.788 1.00 0.00 C ATOM 0 H VAL A 32 3.527 0.815 5.552 1.00 0.00 H new ATOM 0 HA VAL A 32 4.611 2.679 3.752 1.00 0.00 H new ATOM 0 HB VAL A 32 4.623 -0.324 3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.522 -0.241 2.303 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.014 0.346 1.562 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.257 1.506 2.087 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.917 0.021 4.729 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.674 1.782 4.648 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.698 0.799 5.766 1.00 0.00 H new ATOM 407 N GLY A 33 2.351 0.688 2.421 1.00 0.00 N ATOM 408 CA GLY A 33 1.423 0.562 1.310 1.00 0.00 C ATOM 409 C GLY A 33 0.542 1.807 1.187 1.00 0.00 C ATOM 410 O GLY A 33 0.029 2.104 0.109 1.00 0.00 O ATOM 0 H GLY A 33 2.328 -0.085 3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.978 0.412 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.797 -0.318 1.453 1.00 0.00 H new ATOM 414 N LYS A 34 0.394 2.501 2.305 1.00 0.00 N ATOM 415 CA LYS A 34 -0.415 3.707 2.336 1.00 0.00 C ATOM 416 C LYS A 34 0.403 4.880 1.791 1.00 0.00 C ATOM 417 O LYS A 34 -0.088 5.656 0.973 1.00 0.00 O ATOM 418 CB LYS A 34 -0.970 3.945 3.742 1.00 0.00 C ATOM 419 CG LYS A 34 -2.132 4.940 3.712 1.00 0.00 C ATOM 420 CD LYS A 34 -2.104 5.852 4.940 1.00 0.00 C ATOM 421 CE LYS A 34 -3.521 6.143 5.439 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.485 7.068 6.593 1.00 0.00 N ATOM 0 H LYS A 34 0.821 2.251 3.197 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.286 3.597 1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.307 3.000 4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.179 4.323 4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.076 5.543 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.078 4.399 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.524 5.381 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.603 6.787 4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.114 6.579 4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.010 5.212 5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.455 7.255 6.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.937 6.638 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.038 7.962 6.307 1.00 0.00 H new ATOM 436 N HIS A 35 1.636 4.970 2.266 1.00 0.00 N ATOM 437 CA HIS A 35 2.527 6.035 1.837 1.00 0.00 C ATOM 438 C HIS A 35 2.757 5.934 0.327 1.00 0.00 C ATOM 439 O HIS A 35 2.887 6.950 -0.354 1.00 0.00 O ATOM 440 CB HIS A 35 3.830 6.009 2.638 1.00 0.00 C ATOM 441 CG HIS A 35 4.868 6.993 2.154 1.00 0.00 C ATOM 442 ND1 HIS A 35 5.044 8.240 2.729 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.783 6.901 1.146 1.00 0.00 C ATOM 444 CE1 HIS A 35 6.023 8.862 2.087 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.479 8.031 1.106 1.00 0.00 N ATOM 0 H HIS A 35 2.039 4.323 2.944 1.00 0.00 H new ATOM 0 HA HIS A 35 2.066 7.002 2.036 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.606 6.218 3.684 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.250 5.004 2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.918 6.053 0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.394 9.853 2.303 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.231 8.243 0.450 1.00 0.00 H new ATOM 453 N MET A 36 2.801 4.699 -0.151 1.00 0.00 N ATOM 454 CA MET A 36 3.013 4.452 -1.567 1.00 0.00 C ATOM 455 C MET A 36 1.753 4.773 -2.374 1.00 0.00 C ATOM 456 O MET A 36 1.837 5.340 -3.463 1.00 0.00 O ATOM 457 CB MET A 36 3.395 2.986 -1.778 1.00 0.00 C ATOM 458 CG MET A 36 4.462 2.547 -0.774 1.00 0.00 C ATOM 459 SD MET A 36 6.057 2.472 -1.571 1.00 0.00 S ATOM 460 CE MET A 36 6.154 4.130 -2.227 1.00 0.00 C ATOM 0 H MET A 36 2.693 3.859 0.417 1.00 0.00 H new ATOM 0 HA MET A 36 3.818 5.100 -1.913 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.511 2.357 -1.672 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.766 2.846 -2.793 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.496 3.246 0.061 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.206 1.571 -0.362 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.181 4.345 -2.522 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.501 4.216 -3.096 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.839 4.842 -1.464 1.00 0.00 H new ATOM 470 N LEU A 37 0.615 4.397 -1.810 1.00 0.00 N ATOM 471 CA LEU A 37 -0.660 4.638 -2.463 1.00 0.00 C ATOM 472 C LEU A 37 -0.955 6.139 -2.458 1.00 0.00 C ATOM 473 O LEU A 37 -1.273 6.717 -3.496 1.00 0.00 O ATOM 474 CB LEU A 37 -1.760 3.792 -1.819 1.00 0.00 C ATOM 475 CG LEU A 37 -1.853 2.340 -2.292 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.837 1.545 -1.431 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.206 2.269 -3.779 1.00 0.00 C ATOM 0 H LEU A 37 0.549 3.927 -0.907 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.619 4.325 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.606 3.793 -0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.719 4.276 -2.005 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.873 1.878 -2.171 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.884 0.516 -1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.502 1.554 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.826 1.998 -1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.266 1.226 -4.089 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.168 2.754 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.436 2.777 -4.360 1.00 0.00 H new ATOM 489 N GLU A 38 -0.841 6.728 -1.276 1.00 0.00 N ATOM 490 CA GLU A 38 -1.092 8.150 -1.122 1.00 0.00 C ATOM 491 C GLU A 38 -0.107 8.958 -1.969 1.00 0.00 C ATOM 492 O GLU A 38 -0.335 10.137 -2.238 1.00 0.00 O ATOM 493 CB GLU A 38 -1.018 8.564 0.349 1.00 0.00 C ATOM 494 CG GLU A 38 -2.418 8.711 0.949 1.00 0.00 C ATOM 495 CD GLU A 38 -3.165 9.887 0.315 1.00 0.00 C ATOM 496 OE1 GLU A 38 -2.480 10.873 -0.034 1.00 0.00 O ATOM 497 OE2 GLU A 38 -4.403 9.773 0.194 1.00 0.00 O ATOM 0 H GLU A 38 -0.578 6.246 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.102 8.361 -1.474 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.454 7.820 0.912 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.479 9.507 0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.982 7.791 0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.342 8.862 2.026 1.00 0.00 H new ATOM 504 N ALA A 39 0.967 8.292 -2.366 1.00 0.00 N ATOM 505 CA ALA A 39 1.988 8.934 -3.177 1.00 0.00 C ATOM 506 C ALA A 39 1.789 8.543 -4.643 1.00 0.00 C ATOM 507 O ALA A 39 2.651 8.801 -5.481 1.00 0.00 O ATOM 508 CB ALA A 39 3.373 8.548 -2.654 1.00 0.00 C ATOM 0 H ALA A 39 1.153 7.315 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 39 1.905 10.019 -3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.139 9.029 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.475 8.873 -1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.494 7.466 -2.708 1.00 0.00 H new ATOM 514 N CYS A 40 0.646 7.927 -4.908 1.00 0.00 N ATOM 515 CA CYS A 40 0.322 7.499 -6.258 1.00 0.00 C ATOM 516 C CYS A 40 -1.184 7.666 -6.467 1.00 0.00 C ATOM 517 O CYS A 40 -1.825 6.824 -7.095 1.00 0.00 O ATOM 518 CB CYS A 40 0.779 6.062 -6.520 1.00 0.00 C ATOM 519 SG CYS A 40 2.607 5.979 -6.531 1.00 0.00 S ATOM 0 H CYS A 40 -0.067 7.714 -4.210 1.00 0.00 H new ATOM 0 HA CYS A 40 0.858 8.118 -6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.381 5.399 -5.751 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.385 5.715 -7.475 1.00 0.00 H new ATOM 0 HG CYS A 40 3.034 5.657 -5.346 1.00 0.00 H new ATOM 525 N ASN A 41 -1.707 8.758 -5.928 1.00 0.00 N ATOM 526 CA ASN A 41 -3.126 9.046 -6.047 1.00 0.00 C ATOM 527 C ASN A 41 -3.929 7.810 -5.637 1.00 0.00 C ATOM 528 O ASN A 41 -4.930 7.477 -6.269 1.00 0.00 O ATOM 529 CB ASN A 41 -3.498 9.393 -7.490 1.00 0.00 C ATOM 530 CG ASN A 41 -4.626 10.426 -7.532 1.00 0.00 C ATOM 531 OD1 ASN A 41 -5.056 10.955 -6.520 1.00 0.00 O ATOM 532 ND2 ASN A 41 -5.080 10.682 -8.756 1.00 0.00 N ATOM 0 H ASN A 41 -1.173 9.454 -5.408 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.353 9.894 -5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.624 9.783 -8.011 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.807 8.490 -8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.833 11.357 -8.890 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.675 10.203 -9.561 1.00 0.00 H new ATOM 539 N ASN A 42 -3.460 7.163 -4.580 1.00 0.00 N ATOM 540 CA ASN A 42 -4.122 5.971 -4.077 1.00 0.00 C ATOM 541 C ASN A 42 -4.316 4.978 -5.225 1.00 0.00 C ATOM 542 O ASN A 42 -5.443 4.601 -5.541 1.00 0.00 O ATOM 543 CB ASN A 42 -5.500 6.307 -3.505 1.00 0.00 C ATOM 544 CG ASN A 42 -5.453 7.596 -2.682 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.399 8.123 -2.366 1.00 0.00 O ATOM 546 ND2 ASN A 42 -6.651 8.072 -2.354 1.00 0.00 N ATOM 0 H ASN A 42 -2.629 7.442 -4.058 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.499 5.545 -3.291 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.218 6.416 -4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.849 5.485 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.727 8.928 -1.805 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.494 7.581 -2.651 1.00 0.00 H new ATOM 553 N ASN A 43 -3.199 4.583 -5.819 1.00 0.00 N ATOM 554 CA ASN A 43 -3.232 3.642 -6.925 1.00 0.00 C ATOM 555 C ASN A 43 -2.164 2.568 -6.706 1.00 0.00 C ATOM 556 O ASN A 43 -0.970 2.850 -6.787 1.00 0.00 O ATOM 557 CB ASN A 43 -2.934 4.341 -8.253 1.00 0.00 C ATOM 558 CG ASN A 43 -3.799 3.771 -9.379 1.00 0.00 C ATOM 559 OD1 ASN A 43 -3.286 2.689 -9.959 1.00 0.00 O flip ATOM 560 ND2 ASN A 43 -4.861 4.278 -9.699 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.266 4.898 -5.555 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.229 3.203 -6.965 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.118 5.411 -8.154 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.880 4.221 -8.503 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.197 5.109 -9.212 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.413 3.871 -10.454 1.00 0.00 H new ATOM 567 N LEU A 44 -2.633 1.359 -6.434 1.00 0.00 N ATOM 568 CA LEU A 44 -1.734 0.242 -6.203 1.00 0.00 C ATOM 569 C LEU A 44 -0.795 0.092 -7.402 1.00 0.00 C ATOM 570 O LEU A 44 0.424 0.051 -7.240 1.00 0.00 O ATOM 571 CB LEU A 44 -2.526 -1.027 -5.881 1.00 0.00 C ATOM 572 CG LEU A 44 -1.729 -2.333 -5.877 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.176 -2.633 -4.482 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.570 -3.490 -6.421 1.00 0.00 C ATOM 0 H LEU A 44 -3.625 1.129 -6.368 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.110 0.431 -5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.988 -0.904 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.335 -1.120 -6.606 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.875 -2.214 -6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.614 -3.566 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.519 -1.822 -4.169 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.001 -2.725 -3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.980 -4.406 -6.407 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.456 -3.619 -5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.874 -3.269 -7.444 1.00 0.00 H new ATOM 586 N GLU A 45 -1.398 0.015 -8.579 1.00 0.00 N ATOM 587 CA GLU A 45 -0.631 -0.129 -9.805 1.00 0.00 C ATOM 588 C GLU A 45 0.631 0.733 -9.746 1.00 0.00 C ATOM 589 O GLU A 45 1.744 0.210 -9.731 1.00 0.00 O ATOM 590 CB GLU A 45 -1.480 0.225 -11.028 1.00 0.00 C ATOM 591 CG GLU A 45 -1.784 -1.020 -11.863 1.00 0.00 C ATOM 592 CD GLU A 45 -0.917 -1.059 -13.123 1.00 0.00 C ATOM 593 OE1 GLU A 45 0.271 -0.689 -13.006 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.462 -1.460 -14.175 1.00 0.00 O ATOM 0 H GLU A 45 -2.409 0.050 -8.710 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.331 -1.172 -9.902 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.413 0.688 -10.706 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.955 0.958 -11.640 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.606 -1.915 -11.267 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.838 -1.027 -12.142 1.00 0.00 H new ATOM 601 N MET A 46 0.416 2.040 -9.713 1.00 0.00 N ATOM 602 CA MET A 46 1.522 2.980 -9.656 1.00 0.00 C ATOM 603 C MET A 46 2.409 2.710 -8.438 1.00 0.00 C ATOM 604 O MET A 46 3.629 2.615 -8.563 1.00 0.00 O ATOM 605 CB MET A 46 0.977 4.408 -9.583 1.00 0.00 C ATOM 606 CG MET A 46 0.979 5.067 -10.964 1.00 0.00 C ATOM 607 SD MET A 46 -0.696 5.281 -11.541 1.00 0.00 S ATOM 608 CE MET A 46 -1.274 6.498 -10.370 1.00 0.00 C ATOM 0 H MET A 46 -0.509 2.470 -9.725 1.00 0.00 H new ATOM 0 HA MET A 46 2.124 2.857 -10.556 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.037 4.394 -9.184 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.582 4.997 -8.894 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.481 6.033 -10.914 1.00 0.00 H new ATOM 0 HG3 MET A 46 1.539 4.452 -11.669 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.338 6.349 -10.186 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.725 6.392 -9.434 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.112 7.497 -10.774 1.00 0.00 H new ATOM 618 N ALA A 47 1.761 2.592 -7.289 1.00 0.00 N ATOM 619 CA ALA A 47 2.475 2.334 -6.050 1.00 0.00 C ATOM 620 C ALA A 47 3.457 1.180 -6.263 1.00 0.00 C ATOM 621 O ALA A 47 4.657 1.333 -6.043 1.00 0.00 O ATOM 622 CB ALA A 47 1.471 2.046 -4.932 1.00 0.00 C ATOM 0 H ALA A 47 0.749 2.670 -7.190 1.00 0.00 H new ATOM 0 HA ALA A 47 3.053 3.208 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.007 1.852 -4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.816 2.907 -4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.874 1.173 -5.195 1.00 0.00 H new ATOM 628 N VAL A 48 2.910 0.051 -6.689 1.00 0.00 N ATOM 629 CA VAL A 48 3.722 -1.128 -6.935 1.00 0.00 C ATOM 630 C VAL A 48 4.855 -0.770 -7.898 1.00 0.00 C ATOM 631 O VAL A 48 6.030 -0.923 -7.565 1.00 0.00 O ATOM 632 CB VAL A 48 2.843 -2.273 -7.444 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.691 -3.492 -7.814 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.773 -2.642 -6.415 1.00 0.00 C ATOM 0 H VAL A 48 1.914 -0.072 -6.870 1.00 0.00 H new ATOM 0 HA VAL A 48 4.180 -1.476 -6.009 1.00 0.00 H new ATOM 0 HB VAL A 48 2.336 -1.931 -8.346 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.042 -4.291 -8.173 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.398 -3.219 -8.598 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.238 -3.835 -6.936 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.162 -3.458 -6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.253 -2.956 -5.488 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.140 -1.776 -6.221 1.00 0.00 H new ATOM 644 N THR A 49 4.463 -0.301 -9.074 1.00 0.00 N ATOM 645 CA THR A 49 5.432 0.080 -10.088 1.00 0.00 C ATOM 646 C THR A 49 6.459 1.054 -9.506 1.00 0.00 C ATOM 647 O THR A 49 7.626 1.035 -9.893 1.00 0.00 O ATOM 648 CB THR A 49 4.665 0.649 -11.283 1.00 0.00 C ATOM 649 OG1 THR A 49 3.990 -0.480 -11.832 1.00 0.00 O ATOM 650 CG2 THR A 49 5.593 1.111 -12.408 1.00 0.00 C ATOM 0 H THR A 49 3.488 -0.176 -9.347 1.00 0.00 H new ATOM 0 HA THR A 49 6.006 -0.781 -10.431 1.00 0.00 H new ATOM 0 HB THR A 49 4.049 1.486 -10.954 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.134 -0.605 -11.372 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.998 1.506 -13.231 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.258 1.890 -12.034 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.185 0.267 -12.761 1.00 0.00 H new ATOM 658 N MET A 50 5.987 1.881 -8.585 1.00 0.00 N ATOM 659 CA MET A 50 6.849 2.860 -7.945 1.00 0.00 C ATOM 660 C MET A 50 7.767 2.194 -6.918 1.00 0.00 C ATOM 661 O MET A 50 8.989 2.306 -7.008 1.00 0.00 O ATOM 662 CB MET A 50 5.992 3.920 -7.252 1.00 0.00 C ATOM 663 CG MET A 50 5.260 4.789 -8.276 1.00 0.00 C ATOM 664 SD MET A 50 5.746 6.496 -8.088 1.00 0.00 S ATOM 665 CE MET A 50 5.544 6.683 -6.324 1.00 0.00 C ATOM 0 H MET A 50 5.018 1.893 -8.266 1.00 0.00 H new ATOM 0 HA MET A 50 7.469 3.326 -8.711 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.268 3.436 -6.597 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.622 4.547 -6.622 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.488 4.446 -9.285 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.182 4.692 -8.143 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.811 7.464 -6.122 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.198 5.742 -5.896 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.499 6.957 -5.875 1.00 0.00 H new ATOM 675 N PHE A 51 7.144 1.515 -5.967 1.00 0.00 N ATOM 676 CA PHE A 51 7.890 0.831 -4.924 1.00 0.00 C ATOM 677 C PHE A 51 8.854 -0.195 -5.523 1.00 0.00 C ATOM 678 O PHE A 51 10.048 -0.178 -5.225 1.00 0.00 O ATOM 679 CB PHE A 51 6.869 0.102 -4.048 1.00 0.00 C ATOM 680 CG PHE A 51 7.493 -0.841 -3.018 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.010 -0.341 -1.864 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.530 -2.180 -3.255 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.590 -1.216 -0.907 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.110 -3.055 -2.299 1.00 0.00 C ATOM 685 CZ PHE A 51 8.627 -2.554 -1.145 1.00 0.00 C ATOM 0 H PHE A 51 6.131 1.423 -5.896 1.00 0.00 H new ATOM 0 HA PHE A 51 8.476 1.551 -4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.260 0.841 -3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.198 -0.470 -4.689 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.980 0.722 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.118 -2.578 -4.171 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.001 -0.819 0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.141 -4.118 -2.488 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.067 -3.220 -0.417 1.00 0.00 H new ATOM 695 N LEU A 52 8.301 -1.063 -6.357 1.00 0.00 N ATOM 696 CA LEU A 52 9.098 -2.094 -7.001 1.00 0.00 C ATOM 697 C LEU A 52 10.371 -1.467 -7.573 1.00 0.00 C ATOM 698 O LEU A 52 11.477 -1.912 -7.270 1.00 0.00 O ATOM 699 CB LEU A 52 8.263 -2.847 -8.039 1.00 0.00 C ATOM 700 CG LEU A 52 7.400 -3.992 -7.504 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.714 -4.742 -8.647 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.222 -4.928 -6.615 1.00 0.00 C ATOM 0 H LEU A 52 7.311 -1.074 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 52 9.411 -2.843 -6.273 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.612 -2.131 -8.540 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.937 -3.249 -8.796 1.00 0.00 H new ATOM 0 HG LEU A 52 6.613 -3.565 -6.882 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.107 -5.550 -8.239 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.076 -4.054 -9.202 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.469 -5.157 -9.315 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.585 -5.733 -6.248 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.044 -5.350 -7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.623 -4.368 -5.770 1.00 0.00 H new