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 90:sc= -2.61 USER MOD Set 1.2: A 50 MET CE :methyl -116:sc= -2.23 (180deg=-1.73!) USER MOD Single : A 20 GLN : amide:sc= -0.0175 X(o=-0.017,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.0163 X(o=-0.016,f=-0.018) USER MOD Single : A 23 THR OG1 : rot 4:sc= -0.644 USER MOD Single : A 24 THR OG1 : rot 90:sc= 0.479 USER MOD Single : A 26 THR OG1 : rot -90:sc= 0.763! 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= -0.0877 X(o=-0.088,f=-0.00061) USER MOD Single : A 36 MET CE :methyl 167:sc= -1.51 (180deg=-2.55) USER MOD Single : A 41 ASN : amide:sc= -1.8 X(o=-1.8,f=-1.3!) USER MOD Single : A 42 ASN : amide:sc= -0.458 K(o=-0.46,f=-1.5) USER MOD Single : A 43 ASN :FLIP amide:sc= -1.8 F(o=-2.8!,f=-1.8) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.972 -1.541 -0.689 1.00 0.00 N ATOM 185 CA LEU A 18 -5.900 -1.418 -1.662 1.00 0.00 C ATOM 186 C LEU A 18 -4.567 -1.760 -0.994 1.00 0.00 C ATOM 187 O LEU A 18 -3.837 -2.630 -1.467 1.00 0.00 O ATOM 188 CB LEU A 18 -5.924 -0.033 -2.313 1.00 0.00 C ATOM 189 CG LEU A 18 -6.907 0.147 -3.471 1.00 0.00 C ATOM 190 CD1 LEU A 18 -7.160 1.630 -3.750 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.426 -0.597 -4.719 1.00 0.00 C ATOM 0 HA LEU A 18 -6.041 -2.130 -2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.160 0.704 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.921 0.194 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.861 -0.293 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.862 1.730 -4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.578 2.101 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.220 2.117 -4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.143 -0.453 -5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.454 -0.208 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.338 -1.661 -4.497 1.00 0.00 H new ATOM 203 N ILE A 19 -4.291 -1.059 0.096 1.00 0.00 N ATOM 204 CA ILE A 19 -3.059 -1.278 0.835 1.00 0.00 C ATOM 205 C ILE A 19 -2.765 -2.779 0.895 1.00 0.00 C ATOM 206 O ILE A 19 -1.682 -3.219 0.511 1.00 0.00 O ATOM 207 CB ILE A 19 -3.133 -0.611 2.209 1.00 0.00 C ATOM 208 CG1 ILE A 19 -3.113 0.914 2.080 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.021 -1.123 3.128 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.723 1.577 3.317 1.00 0.00 C ATOM 0 H ILE A 19 -4.899 -0.339 0.485 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.219 -0.808 0.323 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.083 -0.883 2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.087 1.258 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.668 1.215 1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.096 -0.633 4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.123 -2.201 3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.051 -0.901 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.696 2.660 3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.756 1.250 3.433 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.151 1.294 4.201 1.00 0.00 H new ATOM 222 N GLN A 20 -3.749 -3.523 1.378 1.00 0.00 N ATOM 223 CA GLN A 20 -3.610 -4.965 1.493 1.00 0.00 C ATOM 224 C GLN A 20 -3.018 -5.545 0.207 1.00 0.00 C ATOM 225 O GLN A 20 -2.093 -6.355 0.255 1.00 0.00 O ATOM 226 CB GLN A 20 -4.952 -5.621 1.824 1.00 0.00 C ATOM 227 CG GLN A 20 -5.227 -5.577 3.328 1.00 0.00 C ATOM 228 CD GLN A 20 -5.053 -6.960 3.959 1.00 0.00 C ATOM 229 OE1 GLN A 20 -6.005 -7.628 4.327 1.00 0.00 O ATOM 230 NE2 GLN A 20 -3.786 -7.351 4.062 1.00 0.00 N ATOM 0 H GLN A 20 -4.646 -3.154 1.694 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.926 -5.180 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.752 -5.110 1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.950 -6.656 1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.550 -4.868 3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.241 -5.218 3.505 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.036 -6.742 3.734 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.564 -8.260 4.469 1.00 0.00 H new ATOM 239 N GLN A 21 -3.576 -5.108 -0.913 1.00 0.00 N ATOM 240 CA GLN A 21 -3.115 -5.574 -2.210 1.00 0.00 C ATOM 241 C GLN A 21 -1.615 -5.316 -2.364 1.00 0.00 C ATOM 242 O GLN A 21 -0.875 -6.187 -2.820 1.00 0.00 O ATOM 243 CB GLN A 21 -3.905 -4.914 -3.342 1.00 0.00 C ATOM 244 CG GLN A 21 -5.411 -5.044 -3.108 1.00 0.00 C ATOM 245 CD GLN A 21 -6.051 -5.960 -4.153 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.615 -7.074 -4.391 1.00 0.00 O ATOM 247 NE2 GLN A 21 -7.108 -5.429 -4.763 1.00 0.00 N ATOM 0 H GLN A 21 -4.343 -4.436 -0.949 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.287 -6.649 -2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.634 -3.861 -3.413 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.640 -5.376 -4.293 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.595 -5.441 -2.110 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.875 -4.059 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.421 -4.490 -4.516 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.605 -5.961 -5.477 1.00 0.00 H new ATOM 256 N PHE A 22 -1.211 -4.116 -1.976 1.00 0.00 N ATOM 257 CA PHE A 22 0.188 -3.732 -2.066 1.00 0.00 C ATOM 258 C PHE A 22 1.039 -4.525 -1.072 1.00 0.00 C ATOM 259 O PHE A 22 2.042 -5.128 -1.450 1.00 0.00 O ATOM 260 CB PHE A 22 0.267 -2.245 -1.714 1.00 0.00 C ATOM 261 CG PHE A 22 1.670 -1.648 -1.845 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.076 -1.120 -3.030 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.511 -1.647 -0.776 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.378 -0.566 -3.152 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.813 -1.094 -0.898 1.00 0.00 C ATOM 266 CZ PHE A 22 4.219 -0.565 -2.083 1.00 0.00 C ATOM 0 H PHE A 22 -1.827 -3.396 -1.598 1.00 0.00 H new ATOM 0 HA PHE A 22 0.566 -3.934 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.414 -1.692 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.082 -2.105 -0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.408 -1.122 -3.879 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.188 -2.067 0.165 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.700 -0.146 -4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.481 -1.094 -0.049 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.209 -0.144 -2.175 1.00 0.00 H new ATOM 276 N THR A 23 0.608 -4.498 0.181 1.00 0.00 N ATOM 277 CA THR A 23 1.317 -5.207 1.232 1.00 0.00 C ATOM 278 C THR A 23 1.425 -6.695 0.893 1.00 0.00 C ATOM 279 O THR A 23 2.291 -7.393 1.418 1.00 0.00 O ATOM 280 CB THR A 23 0.597 -4.935 2.555 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.739 -5.369 2.318 1.00 0.00 O ATOM 282 CG2 THR A 23 0.457 -3.441 2.849 1.00 0.00 C ATOM 0 H THR A 23 -0.224 -3.996 0.492 1.00 0.00 H new ATOM 0 HA THR A 23 2.343 -4.852 1.325 1.00 0.00 H new ATOM 0 HB THR A 23 1.140 -5.415 3.369 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.799 -5.772 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.061 -3.304 3.798 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.446 -2.987 2.906 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.115 -2.965 2.052 1.00 0.00 H new ATOM 290 N THR A 24 0.534 -7.136 0.018 1.00 0.00 N ATOM 291 CA THR A 24 0.518 -8.528 -0.397 1.00 0.00 C ATOM 292 C THR A 24 1.362 -8.718 -1.658 1.00 0.00 C ATOM 293 O THR A 24 2.171 -9.642 -1.735 1.00 0.00 O ATOM 294 CB THR A 24 -0.942 -8.952 -0.574 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.436 -9.057 0.759 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.076 -10.370 -1.134 1.00 0.00 C ATOM 0 H THR A 24 -0.183 -6.554 -0.415 1.00 0.00 H new ATOM 0 HA THR A 24 0.969 -9.171 0.359 1.00 0.00 H new ATOM 0 HB THR A 24 -1.446 -8.250 -1.238 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.802 -8.193 1.041 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.131 -10.621 -1.240 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.590 -10.424 -2.108 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.602 -11.077 -0.453 1.00 0.00 H new ATOM 304 N ILE A 25 1.146 -7.829 -2.617 1.00 0.00 N ATOM 305 CA ILE A 25 1.877 -7.887 -3.871 1.00 0.00 C ATOM 306 C ILE A 25 3.361 -7.625 -3.604 1.00 0.00 C ATOM 307 O ILE A 25 4.205 -8.475 -3.883 1.00 0.00 O ATOM 308 CB ILE A 25 1.259 -6.934 -4.896 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.152 -7.384 -5.282 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.166 -6.781 -6.119 1.00 0.00 C ATOM 311 CD1 ILE A 25 -1.068 -6.180 -5.508 1.00 0.00 C ATOM 0 H ILE A 25 0.474 -7.064 -2.550 1.00 0.00 H new ATOM 0 HA ILE A 25 1.802 -8.882 -4.310 1.00 0.00 H new ATOM 0 HB ILE A 25 1.169 -5.950 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.110 -7.989 -6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.564 -8.016 -4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.703 -6.099 -6.832 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.131 -6.382 -5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.310 -7.754 -6.589 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.064 -6.527 -5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.127 -5.591 -4.593 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.666 -5.563 -6.311 1.00 0.00 H new ATOM 323 N THR A 26 3.633 -6.444 -3.067 1.00 0.00 N ATOM 324 CA THR A 26 5.000 -6.059 -2.759 1.00 0.00 C ATOM 325 C THR A 26 5.523 -6.861 -1.565 1.00 0.00 C ATOM 326 O THR A 26 6.515 -7.579 -1.682 1.00 0.00 O ATOM 327 CB THR A 26 5.025 -4.546 -2.534 1.00 0.00 C ATOM 328 OG1 THR A 26 4.403 -4.374 -1.263 1.00 0.00 O ATOM 329 CG2 THR A 26 4.110 -3.794 -3.502 1.00 0.00 C ATOM 0 H THR A 26 2.930 -5.742 -2.838 1.00 0.00 H new ATOM 0 HA THR A 26 5.673 -6.290 -3.585 1.00 0.00 H new ATOM 0 HB THR A 26 6.046 -4.180 -2.643 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.438 -4.257 -1.384 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.166 -2.725 -3.299 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.428 -3.986 -4.527 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.083 -4.135 -3.371 1.00 0.00 H new ATOM 337 N GLY A 27 4.834 -6.710 -0.444 1.00 0.00 N ATOM 338 CA GLY A 27 5.217 -7.411 0.770 1.00 0.00 C ATOM 339 C GLY A 27 5.651 -6.426 1.857 1.00 0.00 C ATOM 340 O GLY A 27 6.301 -6.813 2.827 1.00 0.00 O ATOM 0 H GLY A 27 4.013 -6.113 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.379 -8.009 1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.032 -8.102 0.554 1.00 0.00 H new ATOM 344 N ALA A 28 5.274 -5.171 1.659 1.00 0.00 N ATOM 345 CA ALA A 28 5.617 -4.128 2.611 1.00 0.00 C ATOM 346 C ALA A 28 4.605 -4.139 3.759 1.00 0.00 C ATOM 347 O ALA A 28 3.906 -5.130 3.965 1.00 0.00 O ATOM 348 CB ALA A 28 5.668 -2.778 1.893 1.00 0.00 C ATOM 0 H ALA A 28 4.735 -4.853 0.854 1.00 0.00 H new ATOM 0 HA ALA A 28 6.603 -4.308 3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.925 -1.996 2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.421 -2.813 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.694 -2.562 1.454 1.00 0.00 H new ATOM 354 N SER A 29 4.560 -3.026 4.476 1.00 0.00 N ATOM 355 CA SER A 29 3.646 -2.896 5.598 1.00 0.00 C ATOM 356 C SER A 29 2.482 -1.977 5.221 1.00 0.00 C ATOM 357 O SER A 29 2.593 -1.178 4.293 1.00 0.00 O ATOM 358 CB SER A 29 4.367 -2.358 6.836 1.00 0.00 C ATOM 359 OG SER A 29 3.728 -2.764 8.044 1.00 0.00 O ATOM 0 H SER A 29 5.141 -2.206 4.302 1.00 0.00 H new ATOM 0 HA SER A 29 3.257 -3.885 5.838 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.399 -2.709 6.836 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.401 -1.269 6.792 1.00 0.00 H new ATOM 0 HG SER A 29 4.219 -2.402 8.811 1.00 0.00 H new ATOM 365 N GLU A 30 1.392 -2.121 5.961 1.00 0.00 N ATOM 366 CA GLU A 30 0.209 -1.314 5.715 1.00 0.00 C ATOM 367 C GLU A 30 0.602 0.146 5.478 1.00 0.00 C ATOM 368 O GLU A 30 0.440 0.665 4.375 1.00 0.00 O ATOM 369 CB GLU A 30 -0.785 -1.433 6.872 1.00 0.00 C ATOM 370 CG GLU A 30 -2.082 -2.103 6.413 1.00 0.00 C ATOM 371 CD GLU A 30 -3.304 -1.373 6.974 1.00 0.00 C ATOM 372 OE1 GLU A 30 -3.667 -1.678 8.130 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.848 -0.526 6.233 1.00 0.00 O ATOM 0 H GLU A 30 1.303 -2.784 6.731 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.282 -1.688 4.817 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.339 -2.011 7.681 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.004 -0.443 7.271 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.126 -2.110 5.324 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.094 -3.143 6.739 1.00 0.00 H new ATOM 380 N SER A 31 1.112 0.767 6.532 1.00 0.00 N ATOM 381 CA SER A 31 1.529 2.156 6.452 1.00 0.00 C ATOM 382 C SER A 31 2.274 2.404 5.139 1.00 0.00 C ATOM 383 O SER A 31 1.936 3.322 4.393 1.00 0.00 O ATOM 384 CB SER A 31 2.412 2.536 7.643 1.00 0.00 C ATOM 385 OG SER A 31 3.071 3.783 7.443 1.00 0.00 O ATOM 0 H SER A 31 1.246 0.333 7.446 1.00 0.00 H new ATOM 0 HA SER A 31 0.638 2.783 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.801 2.589 8.544 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.155 1.756 7.807 1.00 0.00 H new ATOM 0 HG SER A 31 3.623 3.990 8.226 1.00 0.00 H new ATOM 391 N VAL A 32 3.275 1.570 4.897 1.00 0.00 N ATOM 392 CA VAL A 32 4.071 1.687 3.687 1.00 0.00 C ATOM 393 C VAL A 32 3.142 1.718 2.472 1.00 0.00 C ATOM 394 O VAL A 32 3.115 2.699 1.731 1.00 0.00 O ATOM 395 CB VAL A 32 5.099 0.556 3.625 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.828 0.550 2.280 1.00 0.00 C ATOM 397 CG2 VAL A 32 6.091 0.653 4.786 1.00 0.00 C ATOM 0 H VAL A 32 3.553 0.810 5.518 1.00 0.00 H new ATOM 0 HA VAL A 32 4.635 2.620 3.689 1.00 0.00 H new ATOM 0 HB VAL A 32 4.564 -0.389 3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.553 -0.264 2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.106 0.410 1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.345 1.500 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.811 -0.163 4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.617 1.606 4.736 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.553 0.584 5.731 1.00 0.00 H new ATOM 407 N GLY A 33 2.402 0.631 2.305 1.00 0.00 N ATOM 408 CA GLY A 33 1.475 0.521 1.192 1.00 0.00 C ATOM 409 C GLY A 33 0.578 1.758 1.101 1.00 0.00 C ATOM 410 O GLY A 33 0.128 2.124 0.016 1.00 0.00 O ATOM 0 H GLY A 33 2.426 -0.181 2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.031 0.401 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.860 -0.371 1.313 1.00 0.00 H new ATOM 414 N LYS A 34 0.347 2.367 2.254 1.00 0.00 N ATOM 415 CA LYS A 34 -0.488 3.555 2.318 1.00 0.00 C ATOM 416 C LYS A 34 0.303 4.757 1.798 1.00 0.00 C ATOM 417 O LYS A 34 -0.212 5.551 1.013 1.00 0.00 O ATOM 418 CB LYS A 34 -1.039 3.747 3.732 1.00 0.00 C ATOM 419 CG LYS A 34 -2.049 4.895 3.776 1.00 0.00 C ATOM 420 CD LYS A 34 -2.282 5.367 5.212 1.00 0.00 C ATOM 421 CE LYS A 34 -3.759 5.253 5.594 1.00 0.00 C ATOM 422 NZ LYS A 34 -4.436 6.560 5.443 1.00 0.00 N ATOM 0 H LYS A 34 0.723 2.061 3.151 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.360 3.443 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.515 2.826 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.219 3.952 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.687 5.726 3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.993 4.570 3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.679 4.771 5.897 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.955 6.401 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.247 4.509 4.964 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.849 4.907 6.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.438 6.465 5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.980 7.261 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.367 6.875 4.454 1.00 0.00 H new ATOM 436 N HIS A 35 1.543 4.853 2.256 1.00 0.00 N ATOM 437 CA HIS A 35 2.410 5.944 1.847 1.00 0.00 C ATOM 438 C HIS A 35 2.669 5.857 0.341 1.00 0.00 C ATOM 439 O HIS A 35 2.785 6.879 -0.333 1.00 0.00 O ATOM 440 CB HIS A 35 3.699 5.953 2.671 1.00 0.00 C ATOM 441 CG HIS A 35 4.719 6.963 2.205 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.850 8.216 2.778 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.656 6.892 1.216 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.824 8.862 2.154 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.322 8.040 1.186 1.00 0.00 N ATOM 0 H HIS A 35 1.968 4.192 2.907 1.00 0.00 H new ATOM 0 HA HIS A 35 1.917 6.897 2.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.451 6.157 3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.146 4.959 2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.827 6.045 0.567 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.164 9.863 2.373 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.081 8.270 0.545 1.00 0.00 H new ATOM 453 N MET A 36 2.753 4.626 -0.142 1.00 0.00 N ATOM 454 CA MET A 36 2.997 4.392 -1.555 1.00 0.00 C ATOM 455 C MET A 36 1.747 4.692 -2.384 1.00 0.00 C ATOM 456 O MET A 36 1.842 5.246 -3.478 1.00 0.00 O ATOM 457 CB MET A 36 3.412 2.934 -1.766 1.00 0.00 C ATOM 458 CG MET A 36 4.481 2.516 -0.755 1.00 0.00 C ATOM 459 SD MET A 36 6.087 2.500 -1.534 1.00 0.00 S ATOM 460 CE MET A 36 6.136 4.164 -2.178 1.00 0.00 C ATOM 0 H MET A 36 2.656 3.780 0.420 1.00 0.00 H new ATOM 0 HA MET A 36 3.795 5.058 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.541 2.286 -1.668 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.794 2.804 -2.779 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.484 3.206 0.089 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.251 1.527 -0.358 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.152 4.403 -2.492 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.464 4.243 -3.032 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.822 4.863 -1.403 1.00 0.00 H new ATOM 470 N LEU A 37 0.604 4.312 -1.831 1.00 0.00 N ATOM 471 CA LEU A 37 -0.663 4.534 -2.506 1.00 0.00 C ATOM 472 C LEU A 37 -0.986 6.030 -2.499 1.00 0.00 C ATOM 473 O LEU A 37 -1.269 6.613 -3.544 1.00 0.00 O ATOM 474 CB LEU A 37 -1.760 3.666 -1.886 1.00 0.00 C ATOM 475 CG LEU A 37 -1.850 2.229 -2.402 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.702 1.364 -1.471 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.363 2.195 -3.844 1.00 0.00 C ATOM 0 H LEU A 37 0.529 3.852 -0.924 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.596 4.227 -3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.605 3.635 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.720 4.153 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.846 1.805 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.750 0.347 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.255 1.351 -0.477 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.709 1.777 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.417 1.162 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.355 2.645 -3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.682 2.754 -4.486 1.00 0.00 H new ATOM 489 N GLU A 38 -0.931 6.608 -1.308 1.00 0.00 N ATOM 490 CA GLU A 38 -1.213 8.025 -1.150 1.00 0.00 C ATOM 491 C GLU A 38 -0.205 8.859 -1.944 1.00 0.00 C ATOM 492 O GLU A 38 -0.455 10.026 -2.239 1.00 0.00 O ATOM 493 CB GLU A 38 -1.212 8.423 0.327 1.00 0.00 C ATOM 494 CG GLU A 38 -2.638 8.482 0.879 1.00 0.00 C ATOM 495 CD GLU A 38 -3.334 9.780 0.465 1.00 0.00 C ATOM 496 OE1 GLU A 38 -3.448 9.996 -0.761 1.00 0.00 O ATOM 497 OE2 GLU A 38 -3.735 10.527 1.383 1.00 0.00 O ATOM 0 H GLU A 38 -0.695 6.121 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.209 8.223 -1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.625 7.705 0.901 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.732 9.394 0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.208 7.627 0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.614 8.409 1.966 1.00 0.00 H new ATOM 504 N ALA A 39 0.914 8.226 -2.266 1.00 0.00 N ATOM 505 CA ALA A 39 1.961 8.895 -3.019 1.00 0.00 C ATOM 506 C ALA A 39 1.728 8.673 -4.515 1.00 0.00 C ATOM 507 O ALA A 39 2.493 9.163 -5.345 1.00 0.00 O ATOM 508 CB ALA A 39 3.328 8.382 -2.560 1.00 0.00 C ATOM 0 H ALA A 39 1.118 7.258 -2.019 1.00 0.00 H new ATOM 0 HA ALA A 39 1.938 9.969 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.113 8.884 -3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.456 8.589 -1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.389 7.307 -2.730 1.00 0.00 H new ATOM 514 N CYS A 40 0.669 7.935 -4.814 1.00 0.00 N ATOM 515 CA CYS A 40 0.326 7.643 -6.195 1.00 0.00 C ATOM 516 C CYS A 40 -1.141 8.017 -6.415 1.00 0.00 C ATOM 517 O CYS A 40 -1.702 7.745 -7.475 1.00 0.00 O ATOM 518 CB CYS A 40 0.602 6.181 -6.550 1.00 0.00 C ATOM 519 SG CYS A 40 2.406 5.878 -6.596 1.00 0.00 S ATOM 0 H CYS A 40 0.037 7.530 -4.123 1.00 0.00 H new ATOM 0 HA CYS A 40 0.954 8.234 -6.861 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.133 5.525 -5.816 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.160 5.944 -7.518 1.00 0.00 H new ATOM 0 HG CYS A 40 2.815 5.511 -5.418 1.00 0.00 H new ATOM 525 N ASN A 41 -1.721 8.633 -5.396 1.00 0.00 N ATOM 526 CA ASN A 41 -3.112 9.046 -5.464 1.00 0.00 C ATOM 527 C ASN A 41 -4.013 7.821 -5.294 1.00 0.00 C ATOM 528 O ASN A 41 -5.065 7.727 -5.924 1.00 0.00 O ATOM 529 CB ASN A 41 -3.432 9.683 -6.818 1.00 0.00 C ATOM 530 CG ASN A 41 -2.307 10.621 -7.262 1.00 0.00 C ATOM 531 OD1 ASN A 41 -1.441 10.266 -8.045 1.00 0.00 O ATOM 532 ND2 ASN A 41 -2.368 11.834 -6.720 1.00 0.00 N ATOM 0 H ASN A 41 -1.253 8.856 -4.518 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.286 9.774 -4.672 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.577 8.903 -7.566 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.368 10.238 -6.751 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.662 12.533 -6.953 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.120 12.065 -6.071 1.00 0.00 H new ATOM 539 N ASN A 42 -3.566 6.913 -4.438 1.00 0.00 N ATOM 540 CA ASN A 42 -4.319 5.698 -4.177 1.00 0.00 C ATOM 541 C ASN A 42 -4.299 4.813 -5.425 1.00 0.00 C ATOM 542 O ASN A 42 -5.339 4.313 -5.853 1.00 0.00 O ATOM 543 CB ASN A 42 -5.778 6.014 -3.845 1.00 0.00 C ATOM 544 CG ASN A 42 -5.875 7.175 -2.853 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.942 7.490 -2.134 1.00 0.00 O ATOM 546 ND2 ASN A 42 -7.054 7.790 -2.854 1.00 0.00 N ATOM 0 H ASN A 42 -2.693 6.994 -3.917 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.858 5.192 -3.329 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.316 6.266 -4.759 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.259 5.131 -3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.219 8.577 -2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.793 7.475 -3.482 1.00 0.00 H new ATOM 553 N ASN A 43 -3.105 4.646 -5.975 1.00 0.00 N ATOM 554 CA ASN A 43 -2.937 3.830 -7.165 1.00 0.00 C ATOM 555 C ASN A 43 -1.973 2.682 -6.859 1.00 0.00 C ATOM 556 O ASN A 43 -0.766 2.892 -6.749 1.00 0.00 O ATOM 557 CB ASN A 43 -2.347 4.649 -8.315 1.00 0.00 C ATOM 558 CG ASN A 43 -3.375 4.848 -9.431 1.00 0.00 C ATOM 559 OD1 ASN A 43 -3.030 4.294 -10.589 1.00 0.00 O flip ATOM 560 ND2 ASN A 43 -4.413 5.464 -9.251 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.245 5.062 -5.618 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.917 3.453 -7.456 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.016 5.619 -7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.467 4.143 -8.712 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.616 5.865 -8.335 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.078 5.578 -10.016 1.00 0.00 H new ATOM 567 N LEU A 44 -2.542 1.492 -6.731 1.00 0.00 N ATOM 568 CA LEU A 44 -1.749 0.311 -6.440 1.00 0.00 C ATOM 569 C LEU A 44 -0.773 0.060 -7.591 1.00 0.00 C ATOM 570 O LEU A 44 0.415 -0.165 -7.365 1.00 0.00 O ATOM 571 CB LEU A 44 -2.656 -0.882 -6.132 1.00 0.00 C ATOM 572 CG LEU A 44 -1.955 -2.229 -5.949 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.380 -2.360 -4.537 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.892 -3.387 -6.296 1.00 0.00 C ATOM 0 H LEU A 44 -3.543 1.321 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.151 0.467 -5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.217 -0.661 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.381 -0.979 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.117 -2.275 -6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.887 -3.327 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.657 -1.563 -4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.186 -2.284 -3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.368 -4.333 -6.157 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.765 -3.357 -5.644 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.211 -3.298 -7.334 1.00 0.00 H new ATOM 586 N GLU A 45 -1.311 0.109 -8.801 1.00 0.00 N ATOM 587 CA GLU A 45 -0.503 -0.110 -9.989 1.00 0.00 C ATOM 588 C GLU A 45 0.770 0.738 -9.928 1.00 0.00 C ATOM 589 O GLU A 45 1.877 0.207 -9.988 1.00 0.00 O ATOM 590 CB GLU A 45 -1.302 0.190 -11.259 1.00 0.00 C ATOM 591 CG GLU A 45 -2.099 -1.036 -11.707 1.00 0.00 C ATOM 592 CD GLU A 45 -1.301 -1.874 -12.707 1.00 0.00 C ATOM 593 OE1 GLU A 45 -0.205 -2.332 -12.317 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.804 -2.039 -13.839 1.00 0.00 O ATOM 0 H GLU A 45 -2.297 0.297 -8.984 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.215 -1.161 -10.021 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.981 1.023 -11.078 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.624 0.499 -12.055 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.355 -1.645 -10.840 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.037 -0.718 -12.161 1.00 0.00 H new ATOM 601 N MET A 46 0.568 2.042 -9.811 1.00 0.00 N ATOM 602 CA MET A 46 1.686 2.969 -9.742 1.00 0.00 C ATOM 603 C MET A 46 2.517 2.732 -8.480 1.00 0.00 C ATOM 604 O MET A 46 3.746 2.711 -8.536 1.00 0.00 O ATOM 605 CB MET A 46 1.159 4.405 -9.744 1.00 0.00 C ATOM 606 CG MET A 46 0.443 4.724 -11.058 1.00 0.00 C ATOM 607 SD MET A 46 -0.732 6.045 -10.808 1.00 0.00 S ATOM 608 CE MET A 46 0.261 7.442 -11.308 1.00 0.00 C ATOM 0 H MET A 46 -0.352 2.479 -9.762 1.00 0.00 H new ATOM 0 HA MET A 46 2.324 2.805 -10.611 1.00 0.00 H new ATOM 0 HB2 MET A 46 0.473 4.546 -8.909 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.986 5.100 -9.598 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.170 5.012 -11.817 1.00 0.00 H new ATOM 0 HG3 MET A 46 -0.069 3.836 -11.428 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.324 8.357 -11.213 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.143 7.508 -10.671 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.571 7.315 -12.345 1.00 0.00 H new ATOM 618 N ALA A 47 1.814 2.559 -7.370 1.00 0.00 N ATOM 619 CA ALA A 47 2.472 2.324 -6.096 1.00 0.00 C ATOM 620 C ALA A 47 3.441 1.148 -6.236 1.00 0.00 C ATOM 621 O ALA A 47 4.582 1.222 -5.783 1.00 0.00 O ATOM 622 CB ALA A 47 1.417 2.085 -5.013 1.00 0.00 C ATOM 0 H ALA A 47 0.795 2.577 -7.327 1.00 0.00 H new ATOM 0 HA ALA A 47 3.054 3.196 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.910 1.909 -4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.773 2.961 -4.933 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.815 1.215 -5.277 1.00 0.00 H new ATOM 628 N VAL A 48 2.950 0.091 -6.866 1.00 0.00 N ATOM 629 CA VAL A 48 3.758 -1.099 -7.071 1.00 0.00 C ATOM 630 C VAL A 48 4.958 -0.749 -7.955 1.00 0.00 C ATOM 631 O VAL A 48 6.105 -0.933 -7.551 1.00 0.00 O ATOM 632 CB VAL A 48 2.897 -2.223 -7.650 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.708 -3.511 -7.804 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.652 -2.458 -6.792 1.00 0.00 C ATOM 0 H VAL A 48 2.003 0.034 -7.241 1.00 0.00 H new ATOM 0 HA VAL A 48 4.149 -1.464 -6.121 1.00 0.00 H new ATOM 0 HB VAL A 48 2.567 -1.915 -8.642 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.072 -4.294 -8.217 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.548 -3.334 -8.475 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.082 -3.824 -6.829 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.058 -3.262 -7.226 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.953 -2.734 -5.782 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.057 -1.545 -6.757 1.00 0.00 H new ATOM 644 N THR A 49 4.651 -0.252 -9.144 1.00 0.00 N ATOM 645 CA THR A 49 5.690 0.125 -10.088 1.00 0.00 C ATOM 646 C THR A 49 6.669 1.105 -9.439 1.00 0.00 C ATOM 647 O THR A 49 7.869 1.058 -9.707 1.00 0.00 O ATOM 648 CB THR A 49 5.011 0.683 -11.340 1.00 0.00 C ATOM 649 OG1 THR A 49 4.418 -0.459 -11.952 1.00 0.00 O ATOM 650 CG2 THR A 49 6.017 1.183 -12.378 1.00 0.00 C ATOM 0 H THR A 49 3.698 -0.102 -9.475 1.00 0.00 H new ATOM 0 HA THR A 49 6.289 -0.737 -10.383 1.00 0.00 H new ATOM 0 HB THR A 49 4.345 1.499 -11.059 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.954 -0.187 -12.771 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.483 1.568 -13.246 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.624 1.977 -11.943 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.662 0.360 -12.685 1.00 0.00 H new ATOM 658 N MET A 50 6.122 1.970 -8.599 1.00 0.00 N ATOM 659 CA MET A 50 6.932 2.960 -7.910 1.00 0.00 C ATOM 660 C MET A 50 7.833 2.300 -6.864 1.00 0.00 C ATOM 661 O MET A 50 9.050 2.476 -6.888 1.00 0.00 O ATOM 662 CB MET A 50 6.020 3.981 -7.227 1.00 0.00 C ATOM 663 CG MET A 50 5.308 4.857 -8.259 1.00 0.00 C ATOM 664 SD MET A 50 5.865 6.547 -8.115 1.00 0.00 S ATOM 665 CE MET A 50 5.462 6.861 -6.405 1.00 0.00 C ATOM 0 H MET A 50 5.127 2.006 -8.379 1.00 0.00 H new ATOM 0 HA MET A 50 7.564 3.459 -8.644 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.283 3.463 -6.614 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.608 4.608 -6.556 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.507 4.484 -9.264 1.00 0.00 H new ATOM 0 HG3 MET A 50 4.230 4.807 -8.108 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.703 7.641 -6.347 1.00 0.00 H new ATOM 0 HE2 MET A 50 5.080 5.948 -5.948 1.00 0.00 H new ATOM 0 HE3 MET A 50 6.357 7.185 -5.874 1.00 0.00 H new ATOM 675 N PHE A 51 7.200 1.552 -5.972 1.00 0.00 N ATOM 676 CA PHE A 51 7.929 0.865 -4.920 1.00 0.00 C ATOM 677 C PHE A 51 8.878 -0.183 -5.505 1.00 0.00 C ATOM 678 O PHE A 51 10.067 -0.193 -5.189 1.00 0.00 O ATOM 679 CB PHE A 51 6.891 0.162 -4.042 1.00 0.00 C ATOM 680 CG PHE A 51 7.495 -0.773 -2.992 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.045 -0.259 -1.860 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.481 -2.118 -3.191 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.605 -1.126 -0.885 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.041 -2.986 -2.217 1.00 0.00 C ATOM 685 CZ PHE A 51 8.592 -2.471 -1.084 1.00 0.00 C ATOM 0 H PHE A 51 6.191 1.407 -5.956 1.00 0.00 H new ATOM 0 HA PHE A 51 8.525 1.580 -4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.286 0.916 -3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.219 -0.411 -4.680 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.056 0.809 -1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.044 -2.526 -4.090 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.041 -0.717 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.030 -4.054 -2.375 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.019 -3.131 -0.343 1.00 0.00 H new ATOM 695 N LEU A 52 8.318 -1.038 -6.347 1.00 0.00 N ATOM 696 CA LEU A 52 9.099 -2.087 -6.979 1.00 0.00 C ATOM 697 C LEU A 52 10.370 -1.481 -7.577 1.00 0.00 C ATOM 698 O LEU A 52 11.475 -1.937 -7.289 1.00 0.00 O ATOM 699 CB LEU A 52 8.247 -2.853 -7.993 1.00 0.00 C ATOM 700 CG LEU A 52 7.313 -3.919 -7.416 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.548 -4.638 -8.528 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.081 -4.896 -6.523 1.00 0.00 C ATOM 0 H LEU A 52 7.332 -1.026 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 52 9.414 -2.824 -6.241 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.645 -2.134 -8.549 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.914 -3.332 -8.710 1.00 0.00 H new ATOM 0 HG LEU A 52 6.574 -3.422 -6.787 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.892 -5.390 -8.090 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.951 -3.916 -9.085 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.255 -5.121 -9.202 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.394 -5.643 -6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.857 -5.391 -7.108 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.540 -4.351 -5.698 1.00 0.00 H new