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= -3.4! C(o=-3.4!,f=-19!) USER MOD Set 1.2: A 46 MET CE :methyl -168:sc=-0.00858 (180deg=0) USER MOD Set 2.1: A 40 CYS SG : rot 90:sc= -7.37! USER MOD Set 2.2: A 50 MET CE :methyl -122:sc= -4.9! (180deg=-2.27!) USER MOD Single : A 20 GLN : amide:sc= -0.462 X(o=-0.46,f=-0.005) USER MOD Single : A 21 GLN : amide:sc=-0.00596 X(o=-0.006,f=-0.011) USER MOD Single : A 23 THR OG1 : rot -92:sc= 0.772 USER MOD Single : A 24 THR OG1 : rot 96:sc= 0.175 USER MOD Single : A 26 THR OG1 : rot -94:sc= 0.636 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= -0.0898 X(o=-0.09,f=0) USER MOD Single : A 36 MET CE :methyl 165:sc= -1.8 (180deg=-2.8!) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.469 K(o=-0.47,f=-2.3!) USER MOD Single : A 49 THR OG1 : rot 88:sc= 0.0664 USER MOD ----------------------------------------------------------------- ATOM 184 N LEU A 18 -6.645 -1.375 -1.096 1.00 0.00 N ATOM 185 CA LEU A 18 -5.505 -1.360 -1.996 1.00 0.00 C ATOM 186 C LEU A 18 -4.239 -1.713 -1.213 1.00 0.00 C ATOM 187 O LEU A 18 -3.431 -2.524 -1.665 1.00 0.00 O ATOM 188 CB LEU A 18 -5.420 -0.022 -2.732 1.00 0.00 C ATOM 189 CG LEU A 18 -6.423 0.184 -3.868 1.00 0.00 C ATOM 190 CD1 LEU A 18 -6.497 1.657 -4.274 1.00 0.00 C ATOM 191 CD2 LEU A 18 -6.099 -0.722 -5.057 1.00 0.00 C ATOM 0 HA LEU A 18 -5.622 -2.116 -2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.555 0.779 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.414 0.083 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.411 -0.100 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.217 1.776 -5.083 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.811 2.255 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.516 1.992 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.827 -0.555 -5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.100 -0.493 -5.428 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.138 -1.765 -4.741 1.00 0.00 H new ATOM 203 N ILE A 19 -4.105 -1.087 -0.053 1.00 0.00 N ATOM 204 CA ILE A 19 -2.950 -1.325 0.797 1.00 0.00 C ATOM 205 C ILE A 19 -2.749 -2.832 0.965 1.00 0.00 C ATOM 206 O ILE A 19 -1.634 -3.333 0.821 1.00 0.00 O ATOM 207 CB ILE A 19 -3.096 -0.573 2.121 1.00 0.00 C ATOM 208 CG1 ILE A 19 -2.838 0.924 1.932 1.00 0.00 C ATOM 209 CG2 ILE A 19 -2.193 -1.178 3.198 1.00 0.00 C ATOM 210 CD1 ILE A 19 -3.303 1.719 3.154 1.00 0.00 C ATOM 0 H ILE A 19 -4.777 -0.415 0.318 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.046 -0.932 0.332 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.125 -0.683 2.464 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.774 1.095 1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.361 1.277 1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.316 -0.625 4.129 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.465 -2.221 3.357 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.153 -1.119 2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.108 2.779 2.994 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.372 1.565 3.303 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.761 1.380 4.037 1.00 0.00 H new ATOM 222 N GLN A 20 -3.844 -3.514 1.268 1.00 0.00 N ATOM 223 CA GLN A 20 -3.801 -4.954 1.458 1.00 0.00 C ATOM 224 C GLN A 20 -3.175 -5.631 0.237 1.00 0.00 C ATOM 225 O GLN A 20 -2.362 -6.544 0.378 1.00 0.00 O ATOM 226 CB GLN A 20 -5.198 -5.512 1.739 1.00 0.00 C ATOM 227 CG GLN A 20 -5.878 -5.963 0.445 1.00 0.00 C ATOM 228 CD GLN A 20 -7.317 -6.411 0.710 1.00 0.00 C ATOM 229 OE1 GLN A 20 -7.734 -7.497 0.341 1.00 0.00 O ATOM 230 NE2 GLN A 20 -8.050 -5.517 1.367 1.00 0.00 N ATOM 0 H GLN A 20 -4.767 -3.096 1.387 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.179 -5.168 2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.126 -6.353 2.428 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.806 -4.751 2.228 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.875 -5.146 -0.276 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.314 -6.783 0.000 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.638 -4.627 1.647 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.024 -5.722 1.591 1.00 0.00 H new ATOM 239 N GLN A 21 -3.578 -5.160 -0.933 1.00 0.00 N ATOM 240 CA GLN A 21 -3.067 -5.709 -2.178 1.00 0.00 C ATOM 241 C GLN A 21 -1.573 -5.411 -2.315 1.00 0.00 C ATOM 242 O GLN A 21 -0.804 -6.265 -2.753 1.00 0.00 O ATOM 243 CB GLN A 21 -3.847 -5.167 -3.377 1.00 0.00 C ATOM 244 CG GLN A 21 -5.345 -5.435 -3.224 1.00 0.00 C ATOM 245 CD GLN A 21 -5.852 -6.363 -4.329 1.00 0.00 C ATOM 246 OE1 GLN A 21 -5.361 -7.463 -4.526 1.00 0.00 O ATOM 247 NE2 GLN A 21 -6.860 -5.862 -5.037 1.00 0.00 N ATOM 0 H GLN A 21 -4.253 -4.404 -1.046 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.201 -6.790 -2.158 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.674 -4.095 -3.473 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.483 -5.632 -4.293 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.540 -5.883 -2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.892 -4.493 -3.256 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.224 -4.934 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.269 -6.405 -5.797 1.00 0.00 H new ATOM 256 N PHE A 22 -1.207 -4.196 -1.933 1.00 0.00 N ATOM 257 CA PHE A 22 0.182 -3.775 -2.008 1.00 0.00 C ATOM 258 C PHE A 22 1.044 -4.546 -1.006 1.00 0.00 C ATOM 259 O PHE A 22 2.087 -5.089 -1.368 1.00 0.00 O ATOM 260 CB PHE A 22 0.218 -2.287 -1.654 1.00 0.00 C ATOM 261 CG PHE A 22 1.603 -1.650 -1.780 1.00 0.00 C ATOM 262 CD1 PHE A 22 2.032 -1.189 -2.986 1.00 0.00 C ATOM 263 CD2 PHE A 22 2.406 -1.546 -0.688 1.00 0.00 C ATOM 264 CE1 PHE A 22 3.318 -0.598 -3.103 1.00 0.00 C ATOM 265 CE2 PHE A 22 3.692 -0.955 -0.805 1.00 0.00 C ATOM 266 CZ PHE A 22 4.121 -0.493 -2.011 1.00 0.00 C ATOM 0 H PHE A 22 -1.848 -3.490 -1.571 1.00 0.00 H new ATOM 0 HA PHE A 22 0.575 -3.966 -3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.476 -1.753 -2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.138 -2.159 -0.632 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.395 -1.272 -3.854 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.066 -1.913 0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.658 -0.232 -4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.329 -0.872 0.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.099 -0.043 -2.101 1.00 0.00 H new ATOM 276 N THR A 23 0.576 -4.571 0.233 1.00 0.00 N ATOM 277 CA THR A 23 1.291 -5.267 1.289 1.00 0.00 C ATOM 278 C THR A 23 1.407 -6.757 0.962 1.00 0.00 C ATOM 279 O THR A 23 2.285 -7.444 1.483 1.00 0.00 O ATOM 280 CB THR A 23 0.571 -4.989 2.610 1.00 0.00 C ATOM 281 OG1 THR A 23 -0.786 -5.334 2.345 1.00 0.00 O ATOM 282 CG2 THR A 23 0.517 -3.497 2.945 1.00 0.00 C ATOM 0 H THR A 23 -0.290 -4.120 0.529 1.00 0.00 H new ATOM 0 HA THR A 23 2.315 -4.905 1.378 1.00 0.00 H new ATOM 0 HB THR A 23 1.073 -5.524 3.416 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.272 -4.540 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.004 -3.355 3.892 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.531 -3.106 3.027 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.014 -2.966 2.155 1.00 0.00 H new ATOM 290 N THR A 24 0.510 -7.213 0.101 1.00 0.00 N ATOM 291 CA THR A 24 0.501 -8.609 -0.302 1.00 0.00 C ATOM 292 C THR A 24 1.338 -8.804 -1.568 1.00 0.00 C ATOM 293 O THR A 24 2.102 -9.763 -1.669 1.00 0.00 O ATOM 294 CB THR A 24 -0.957 -9.045 -0.464 1.00 0.00 C ATOM 295 OG1 THR A 24 -1.399 -9.281 0.870 1.00 0.00 O ATOM 296 CG2 THR A 24 -1.088 -10.407 -1.148 1.00 0.00 C ATOM 0 H THR A 24 -0.216 -6.640 -0.329 1.00 0.00 H new ATOM 0 HA THR A 24 0.962 -9.242 0.456 1.00 0.00 H new ATOM 0 HB THR A 24 -1.498 -8.296 -1.042 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.855 -8.483 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.142 -10.669 -1.238 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.640 -10.360 -2.140 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.576 -11.163 -0.554 1.00 0.00 H new ATOM 304 N ILE A 25 1.166 -7.879 -2.501 1.00 0.00 N ATOM 305 CA ILE A 25 1.896 -7.938 -3.756 1.00 0.00 C ATOM 306 C ILE A 25 3.379 -7.667 -3.491 1.00 0.00 C ATOM 307 O ILE A 25 4.225 -8.523 -3.745 1.00 0.00 O ATOM 308 CB ILE A 25 1.272 -6.992 -4.783 1.00 0.00 C ATOM 309 CG1 ILE A 25 -0.121 -7.472 -5.196 1.00 0.00 C ATOM 310 CG2 ILE A 25 2.195 -6.807 -5.990 1.00 0.00 C ATOM 311 CD1 ILE A 25 -0.991 -6.301 -5.657 1.00 0.00 C ATOM 0 H ILE A 25 0.532 -7.085 -2.413 1.00 0.00 H new ATOM 0 HA ILE A 25 1.826 -8.935 -4.191 1.00 0.00 H new ATOM 0 HB ILE A 25 1.151 -6.014 -4.317 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.034 -8.203 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.599 -7.976 -4.356 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.728 -6.130 -6.705 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.145 -6.387 -5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.370 -7.772 -6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.975 -6.670 -5.945 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.096 -5.583 -4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.522 -5.814 -6.512 1.00 0.00 H new ATOM 323 N THR A 26 3.648 -6.472 -2.986 1.00 0.00 N ATOM 324 CA THR A 26 5.014 -6.078 -2.684 1.00 0.00 C ATOM 325 C THR A 26 5.547 -6.872 -1.490 1.00 0.00 C ATOM 326 O THR A 26 6.579 -7.534 -1.591 1.00 0.00 O ATOM 327 CB THR A 26 5.031 -4.564 -2.464 1.00 0.00 C ATOM 328 OG1 THR A 26 4.402 -4.390 -1.197 1.00 0.00 O ATOM 329 CG2 THR A 26 4.116 -3.820 -3.439 1.00 0.00 C ATOM 0 H THR A 26 2.944 -5.764 -2.778 1.00 0.00 H new ATOM 0 HA THR A 26 5.685 -6.308 -3.512 1.00 0.00 H new ATOM 0 HB THR A 26 6.051 -4.194 -2.569 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.447 -4.213 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.165 -2.750 -3.240 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.440 -4.014 -4.462 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.090 -4.166 -3.311 1.00 0.00 H new ATOM 337 N GLY A 27 4.819 -6.779 -0.387 1.00 0.00 N ATOM 338 CA GLY A 27 5.206 -7.480 0.826 1.00 0.00 C ATOM 339 C GLY A 27 5.638 -6.496 1.915 1.00 0.00 C ATOM 340 O GLY A 27 6.245 -6.891 2.909 1.00 0.00 O ATOM 0 H GLY A 27 3.964 -6.229 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.371 -8.081 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.023 -8.168 0.608 1.00 0.00 H new ATOM 344 N ALA A 28 5.307 -5.233 1.691 1.00 0.00 N ATOM 345 CA ALA A 28 5.652 -4.189 2.640 1.00 0.00 C ATOM 346 C ALA A 28 4.602 -4.149 3.752 1.00 0.00 C ATOM 347 O ALA A 28 3.750 -5.032 3.838 1.00 0.00 O ATOM 348 CB ALA A 28 5.776 -2.852 1.907 1.00 0.00 C ATOM 0 H ALA A 28 4.803 -4.909 0.865 1.00 0.00 H new ATOM 0 HA ALA A 28 6.616 -4.396 3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.035 -2.069 2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.555 -2.924 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.826 -2.609 1.430 1.00 0.00 H new ATOM 354 N SER A 29 4.698 -3.116 4.577 1.00 0.00 N ATOM 355 CA SER A 29 3.767 -2.950 5.680 1.00 0.00 C ATOM 356 C SER A 29 2.602 -2.057 5.251 1.00 0.00 C ATOM 357 O SER A 29 2.709 -1.317 4.274 1.00 0.00 O ATOM 358 CB SER A 29 4.466 -2.359 6.906 1.00 0.00 C ATOM 359 OG SER A 29 5.133 -3.358 7.674 1.00 0.00 O ATOM 0 H SER A 29 5.406 -2.386 4.503 1.00 0.00 H new ATOM 0 HA SER A 29 3.382 -3.932 5.954 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.187 -1.607 6.585 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.732 -1.851 7.532 1.00 0.00 H new ATOM 0 HG SER A 29 5.568 -2.940 8.447 1.00 0.00 H new ATOM 365 N GLU A 30 1.515 -2.154 6.003 1.00 0.00 N ATOM 366 CA GLU A 30 0.331 -1.364 5.713 1.00 0.00 C ATOM 367 C GLU A 30 0.698 0.117 5.591 1.00 0.00 C ATOM 368 O GLU A 30 0.432 0.744 4.567 1.00 0.00 O ATOM 369 CB GLU A 30 -0.745 -1.576 6.779 1.00 0.00 C ATOM 370 CG GLU A 30 -1.943 -2.335 6.206 1.00 0.00 C ATOM 371 CD GLU A 30 -2.449 -3.388 7.194 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.902 -4.511 7.156 1.00 0.00 O ATOM 373 OE2 GLU A 30 -3.371 -3.046 7.966 1.00 0.00 O ATOM 0 H GLU A 30 1.430 -2.768 6.813 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.079 -1.697 4.759 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.326 -2.131 7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.073 -0.611 7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.745 -1.634 5.974 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.659 -2.816 5.270 1.00 0.00 H new ATOM 380 N SER A 31 1.304 0.633 6.650 1.00 0.00 N ATOM 381 CA SER A 31 1.710 2.028 6.675 1.00 0.00 C ATOM 382 C SER A 31 2.450 2.380 5.383 1.00 0.00 C ATOM 383 O SER A 31 2.249 3.456 4.822 1.00 0.00 O ATOM 384 CB SER A 31 2.592 2.323 7.889 1.00 0.00 C ATOM 385 OG SER A 31 1.836 2.822 8.989 1.00 0.00 O ATOM 0 H SER A 31 1.524 0.110 7.498 1.00 0.00 H new ATOM 0 HA SER A 31 0.814 2.644 6.753 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.112 1.413 8.189 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.356 3.050 7.614 1.00 0.00 H new ATOM 0 HG SER A 31 2.435 2.996 9.745 1.00 0.00 H new ATOM 391 N VAL A 32 3.291 1.453 4.948 1.00 0.00 N ATOM 392 CA VAL A 32 4.062 1.652 3.733 1.00 0.00 C ATOM 393 C VAL A 32 3.107 1.774 2.543 1.00 0.00 C ATOM 394 O VAL A 32 3.136 2.768 1.819 1.00 0.00 O ATOM 395 CB VAL A 32 5.081 0.523 3.569 1.00 0.00 C ATOM 396 CG1 VAL A 32 5.935 0.733 2.317 1.00 0.00 C ATOM 397 CG2 VAL A 32 5.958 0.390 4.816 1.00 0.00 C ATOM 0 H VAL A 32 3.455 0.562 5.416 1.00 0.00 H new ATOM 0 HA VAL A 32 4.632 2.580 3.789 1.00 0.00 H new ATOM 0 HB VAL A 32 4.531 -0.410 3.446 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.651 -0.083 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.292 0.754 1.437 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.471 1.679 2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.674 -0.420 4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.495 1.323 4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.331 0.171 5.680 1.00 0.00 H new ATOM 407 N GLY A 33 2.285 0.748 2.378 1.00 0.00 N ATOM 408 CA GLY A 33 1.324 0.728 1.288 1.00 0.00 C ATOM 409 C GLY A 33 0.425 1.966 1.326 1.00 0.00 C ATOM 410 O GLY A 33 -0.087 2.397 0.295 1.00 0.00 O ATOM 0 H GLY A 33 2.265 -0.075 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.851 0.686 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.713 -0.172 1.354 1.00 0.00 H new ATOM 414 N LYS A 34 0.262 2.503 2.527 1.00 0.00 N ATOM 415 CA LYS A 34 -0.566 3.682 2.713 1.00 0.00 C ATOM 416 C LYS A 34 0.207 4.920 2.253 1.00 0.00 C ATOM 417 O LYS A 34 -0.391 5.911 1.838 1.00 0.00 O ATOM 418 CB LYS A 34 -1.059 3.767 4.158 1.00 0.00 C ATOM 419 CG LYS A 34 -2.161 4.820 4.300 1.00 0.00 C ATOM 420 CD LYS A 34 -1.925 5.698 5.531 1.00 0.00 C ATOM 421 CE LYS A 34 -3.207 5.845 6.353 1.00 0.00 C ATOM 422 NZ LYS A 34 -3.041 6.889 7.389 1.00 0.00 N ATOM 0 H LYS A 34 0.689 2.143 3.380 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.463 3.619 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.437 2.795 4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.226 4.016 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.192 5.442 3.406 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.131 4.328 4.380 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.141 5.261 6.149 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.574 6.682 5.219 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.039 6.104 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.456 4.894 6.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.920 6.976 7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.261 6.627 8.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.826 7.799 6.934 1.00 0.00 H new ATOM 436 N HIS A 35 1.526 4.822 2.343 1.00 0.00 N ATOM 437 CA HIS A 35 2.387 5.921 1.941 1.00 0.00 C ATOM 438 C HIS A 35 2.633 5.856 0.432 1.00 0.00 C ATOM 439 O HIS A 35 2.718 6.887 -0.232 1.00 0.00 O ATOM 440 CB HIS A 35 3.683 5.921 2.754 1.00 0.00 C ATOM 441 CG HIS A 35 4.710 6.918 2.272 1.00 0.00 C ATOM 442 ND1 HIS A 35 4.855 8.175 2.832 1.00 0.00 N ATOM 443 CD2 HIS A 35 5.641 6.829 1.279 1.00 0.00 C ATOM 444 CE1 HIS A 35 5.831 8.806 2.197 1.00 0.00 C ATOM 445 NE2 HIS A 35 6.317 7.971 1.234 1.00 0.00 N ATOM 0 H HIS A 35 2.019 3.998 2.688 1.00 0.00 H new ATOM 0 HA HIS A 35 1.894 6.870 2.152 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.446 6.134 3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.119 4.922 2.724 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.801 5.975 0.638 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.181 9.806 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.075 8.188 0.586 1.00 0.00 H new ATOM 453 N MET A 36 2.741 4.632 -0.065 1.00 0.00 N ATOM 454 CA MET A 36 2.976 4.418 -1.482 1.00 0.00 C ATOM 455 C MET A 36 1.736 4.779 -2.304 1.00 0.00 C ATOM 456 O MET A 36 1.848 5.375 -3.374 1.00 0.00 O ATOM 457 CB MET A 36 3.340 2.952 -1.724 1.00 0.00 C ATOM 458 CG MET A 36 4.426 2.489 -0.751 1.00 0.00 C ATOM 459 SD MET A 36 6.013 2.474 -1.570 1.00 0.00 S ATOM 460 CE MET A 36 6.070 4.156 -2.166 1.00 0.00 C ATOM 0 H MET A 36 2.670 3.779 0.489 1.00 0.00 H new ATOM 0 HA MET A 36 3.798 5.062 -1.796 1.00 0.00 H new ATOM 0 HB2 MET A 36 2.453 2.329 -1.608 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.687 2.824 -2.749 1.00 0.00 H new ATOM 0 HG2 MET A 36 4.459 3.153 0.113 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.191 1.492 -0.378 1.00 0.00 H new ATOM 0 HE1 MET A 36 7.089 4.402 -2.465 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.405 4.261 -3.023 1.00 0.00 H new ATOM 0 HE3 MET A 36 5.751 4.834 -1.374 1.00 0.00 H new ATOM 470 N LEU A 37 0.583 4.403 -1.772 1.00 0.00 N ATOM 471 CA LEU A 37 -0.676 4.679 -2.442 1.00 0.00 C ATOM 472 C LEU A 37 -1.024 6.159 -2.275 1.00 0.00 C ATOM 473 O LEU A 37 -1.844 6.696 -3.018 1.00 0.00 O ATOM 474 CB LEU A 37 -1.768 3.730 -1.943 1.00 0.00 C ATOM 475 CG LEU A 37 -1.689 2.290 -2.453 1.00 0.00 C ATOM 476 CD1 LEU A 37 -2.344 1.322 -1.465 1.00 0.00 C ATOM 477 CD2 LEU A 37 -2.290 2.170 -3.855 1.00 0.00 C ATOM 0 H LEU A 37 0.494 3.909 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.587 4.491 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.735 3.711 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.737 4.142 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.638 2.012 -2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.274 0.305 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.832 1.381 -0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.393 1.589 -1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.221 1.136 -4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.336 2.474 -3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.742 2.814 -4.542 1.00 0.00 H new ATOM 489 N GLU A 38 -0.383 6.778 -1.294 1.00 0.00 N ATOM 490 CA GLU A 38 -0.615 8.186 -1.019 1.00 0.00 C ATOM 491 C GLU A 38 0.116 9.054 -2.046 1.00 0.00 C ATOM 492 O GLU A 38 -0.228 10.219 -2.236 1.00 0.00 O ATOM 493 CB GLU A 38 -0.187 8.544 0.405 1.00 0.00 C ATOM 494 CG GLU A 38 -1.380 8.500 1.363 1.00 0.00 C ATOM 495 CD GLU A 38 -0.948 8.837 2.792 1.00 0.00 C ATOM 496 OE1 GLU A 38 0.185 8.448 3.149 1.00 0.00 O ATOM 497 OE2 GLU A 38 -1.761 9.476 3.494 1.00 0.00 O ATOM 0 H GLU A 38 0.297 6.330 -0.680 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.684 8.381 -1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.582 7.849 0.743 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.256 9.540 0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.142 9.206 1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.833 7.509 1.340 1.00 0.00 H new ATOM 504 N ALA A 39 1.112 8.452 -2.680 1.00 0.00 N ATOM 505 CA ALA A 39 1.894 9.156 -3.682 1.00 0.00 C ATOM 506 C ALA A 39 1.529 8.629 -5.071 1.00 0.00 C ATOM 507 O ALA A 39 2.189 8.955 -6.056 1.00 0.00 O ATOM 508 CB ALA A 39 3.384 8.997 -3.371 1.00 0.00 C ATOM 0 H ALA A 39 1.395 7.485 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 39 1.669 10.222 -3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.971 9.525 -4.123 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.597 9.413 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.647 7.939 -3.382 1.00 0.00 H new ATOM 514 N CYS A 40 0.478 7.822 -5.105 1.00 0.00 N ATOM 515 CA CYS A 40 0.017 7.246 -6.357 1.00 0.00 C ATOM 516 C CYS A 40 -1.487 7.499 -6.476 1.00 0.00 C ATOM 517 O CYS A 40 -2.207 6.707 -7.082 1.00 0.00 O ATOM 518 CB CYS A 40 0.355 5.757 -6.453 1.00 0.00 C ATOM 519 SG CYS A 40 2.169 5.531 -6.538 1.00 0.00 S ATOM 0 H CYS A 40 -0.067 7.554 -4.286 1.00 0.00 H new ATOM 0 HA CYS A 40 0.532 7.722 -7.191 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.045 5.228 -5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.115 5.325 -7.336 1.00 0.00 H new ATOM 0 HG CYS A 40 2.649 5.419 -5.335 1.00 0.00 H new ATOM 525 N ASN A 41 -1.917 8.607 -5.889 1.00 0.00 N ATOM 526 CA ASN A 41 -3.323 8.974 -5.923 1.00 0.00 C ATOM 527 C ASN A 41 -4.175 7.742 -5.609 1.00 0.00 C ATOM 528 O ASN A 41 -5.270 7.587 -6.148 1.00 0.00 O ATOM 529 CB ASN A 41 -3.726 9.487 -7.306 1.00 0.00 C ATOM 530 CG ASN A 41 -4.772 10.597 -7.196 1.00 0.00 C ATOM 531 OD1 ASN A 41 -5.966 10.375 -7.313 1.00 0.00 O ATOM 532 ND2 ASN A 41 -4.260 11.803 -6.964 1.00 0.00 N ATOM 0 H ASN A 41 -1.317 9.262 -5.388 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.483 9.761 -5.186 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.846 9.862 -7.829 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.124 8.665 -7.901 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.877 12.610 -6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.251 11.920 -6.877 1.00 0.00 H new ATOM 539 N ASN A 42 -3.640 6.898 -4.740 1.00 0.00 N ATOM 540 CA ASN A 42 -4.337 5.685 -4.348 1.00 0.00 C ATOM 541 C ASN A 42 -4.416 4.737 -5.547 1.00 0.00 C ATOM 542 O ASN A 42 -5.502 4.305 -5.931 1.00 0.00 O ATOM 543 CB ASN A 42 -5.765 5.992 -3.894 1.00 0.00 C ATOM 544 CG ASN A 42 -5.787 7.158 -2.904 1.00 0.00 C ATOM 545 OD1 ASN A 42 -4.764 7.613 -2.418 1.00 0.00 O ATOM 546 ND2 ASN A 42 -7.006 7.616 -2.633 1.00 0.00 N ATOM 0 H ASN A 42 -2.731 7.030 -4.296 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.786 5.232 -3.524 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.382 6.234 -4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -6.201 5.108 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.126 8.394 -1.984 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.821 7.190 -3.074 1.00 0.00 H new ATOM 553 N ASN A 43 -3.251 4.443 -6.105 1.00 0.00 N ATOM 554 CA ASN A 43 -3.175 3.554 -7.253 1.00 0.00 C ATOM 555 C ASN A 43 -2.148 2.455 -6.973 1.00 0.00 C ATOM 556 O ASN A 43 -0.946 2.714 -6.949 1.00 0.00 O ATOM 557 CB ASN A 43 -2.728 4.311 -8.506 1.00 0.00 C ATOM 558 CG ASN A 43 -2.656 3.375 -9.714 1.00 0.00 C ATOM 559 OD1 ASN A 43 -2.350 2.199 -9.604 1.00 0.00 O ATOM 560 ND2 ASN A 43 -2.955 3.961 -10.870 1.00 0.00 N ATOM 0 H ASN A 43 -2.353 4.804 -5.784 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.166 3.132 -7.420 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.424 5.124 -8.712 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.752 4.764 -8.333 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.936 3.421 -11.735 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.203 4.950 -10.891 1.00 0.00 H new ATOM 567 N LEU A 44 -2.660 1.250 -6.770 1.00 0.00 N ATOM 568 CA LEU A 44 -1.803 0.110 -6.493 1.00 0.00 C ATOM 569 C LEU A 44 -0.832 -0.087 -7.658 1.00 0.00 C ATOM 570 O LEU A 44 0.383 -0.040 -7.473 1.00 0.00 O ATOM 571 CB LEU A 44 -2.644 -1.129 -6.177 1.00 0.00 C ATOM 572 CG LEU A 44 -1.867 -2.425 -5.938 1.00 0.00 C ATOM 573 CD1 LEU A 44 -1.366 -2.505 -4.494 1.00 0.00 C ATOM 574 CD2 LEU A 44 -2.704 -3.646 -6.324 1.00 0.00 C ATOM 0 H LEU A 44 -3.658 1.038 -6.792 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.201 0.293 -5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.244 -0.920 -5.291 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.338 -1.292 -7.001 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.989 -2.421 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.817 -3.436 -4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.708 -1.660 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.216 -2.476 -3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.128 -4.554 -6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.613 -3.668 -5.723 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.968 -3.587 -7.380 1.00 0.00 H new ATOM 586 N GLU A 45 -1.404 -0.304 -8.834 1.00 0.00 N ATOM 587 CA GLU A 45 -0.603 -0.508 -10.029 1.00 0.00 C ATOM 588 C GLU A 45 0.601 0.435 -10.029 1.00 0.00 C ATOM 589 O GLU A 45 1.728 0.008 -10.278 1.00 0.00 O ATOM 590 CB GLU A 45 -1.447 -0.320 -11.292 1.00 0.00 C ATOM 591 CG GLU A 45 -2.309 -1.554 -11.564 1.00 0.00 C ATOM 592 CD GLU A 45 -2.021 -2.130 -12.952 1.00 0.00 C ATOM 593 OE1 GLU A 45 -2.607 -1.598 -13.919 1.00 0.00 O ATOM 594 OE2 GLU A 45 -1.221 -3.088 -13.015 1.00 0.00 O ATOM 0 H GLU A 45 -2.412 -0.343 -8.984 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.235 -1.534 -10.026 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.085 0.556 -11.180 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.795 -0.132 -12.145 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.115 -2.312 -10.805 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.364 -1.289 -11.488 1.00 0.00 H new ATOM 601 N MET A 46 0.323 1.699 -9.747 1.00 0.00 N ATOM 602 CA MET A 46 1.370 2.706 -9.711 1.00 0.00 C ATOM 603 C MET A 46 2.288 2.500 -8.505 1.00 0.00 C ATOM 604 O MET A 46 3.507 2.428 -8.653 1.00 0.00 O ATOM 605 CB MET A 46 0.738 4.098 -9.639 1.00 0.00 C ATOM 606 CG MET A 46 1.067 4.914 -10.891 1.00 0.00 C ATOM 607 SD MET A 46 0.772 6.648 -10.583 1.00 0.00 S ATOM 608 CE MET A 46 -0.888 6.798 -11.222 1.00 0.00 C ATOM 0 H MET A 46 -0.613 2.049 -9.541 1.00 0.00 H new ATOM 0 HA MET A 46 1.967 2.614 -10.618 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.343 4.006 -9.534 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.101 4.621 -8.754 1.00 0.00 H new ATOM 0 HG2 MET A 46 2.108 4.758 -11.174 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.455 4.575 -11.727 1.00 0.00 H new ATOM 0 HE1 MET A 46 -1.152 7.852 -11.306 1.00 0.00 H new ATOM 0 HE2 MET A 46 -0.943 6.331 -12.205 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.584 6.302 -10.546 1.00 0.00 H new ATOM 618 N ALA A 47 1.668 2.409 -7.338 1.00 0.00 N ATOM 619 CA ALA A 47 2.414 2.212 -6.107 1.00 0.00 C ATOM 620 C ALA A 47 3.430 1.086 -6.306 1.00 0.00 C ATOM 621 O ALA A 47 4.603 1.237 -5.967 1.00 0.00 O ATOM 622 CB ALA A 47 1.442 1.924 -4.961 1.00 0.00 C ATOM 0 H ALA A 47 0.657 2.468 -7.219 1.00 0.00 H new ATOM 0 HA ALA A 47 2.968 3.114 -5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.002 1.776 -4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.761 2.766 -4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.870 1.024 -5.187 1.00 0.00 H new ATOM 628 N VAL A 48 2.944 -0.016 -6.856 1.00 0.00 N ATOM 629 CA VAL A 48 3.795 -1.167 -7.105 1.00 0.00 C ATOM 630 C VAL A 48 4.946 -0.755 -8.024 1.00 0.00 C ATOM 631 O VAL A 48 6.114 -0.929 -7.679 1.00 0.00 O ATOM 632 CB VAL A 48 2.964 -2.322 -7.668 1.00 0.00 C ATOM 633 CG1 VAL A 48 3.797 -3.601 -7.765 1.00 0.00 C ATOM 634 CG2 VAL A 48 1.704 -2.550 -6.830 1.00 0.00 C ATOM 0 H VAL A 48 1.971 -0.137 -7.137 1.00 0.00 H new ATOM 0 HA VAL A 48 4.234 -1.525 -6.174 1.00 0.00 H new ATOM 0 HB VAL A 48 2.651 -2.049 -8.676 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.182 -4.406 -8.168 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.649 -3.431 -8.423 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.154 -3.879 -6.773 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.131 -3.376 -7.251 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.987 -2.790 -5.805 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.095 -1.646 -6.836 1.00 0.00 H new ATOM 644 N THR A 49 4.577 -0.217 -9.177 1.00 0.00 N ATOM 645 CA THR A 49 5.564 0.221 -10.149 1.00 0.00 C ATOM 646 C THR A 49 6.519 1.236 -9.519 1.00 0.00 C ATOM 647 O THR A 49 7.698 1.285 -9.867 1.00 0.00 O ATOM 648 CB THR A 49 4.817 0.766 -11.369 1.00 0.00 C ATOM 649 OG1 THR A 49 4.301 -0.398 -12.008 1.00 0.00 O ATOM 650 CG2 THR A 49 5.760 1.375 -12.409 1.00 0.00 C ATOM 0 H THR A 49 3.607 -0.074 -9.460 1.00 0.00 H new ATOM 0 HA THR A 49 6.191 -0.608 -10.477 1.00 0.00 H new ATOM 0 HB THR A 49 4.097 1.518 -11.048 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.423 -0.616 -11.631 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.179 1.746 -13.253 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.314 2.199 -11.959 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.459 0.614 -12.756 1.00 0.00 H new ATOM 658 N MET A 50 5.975 2.022 -8.601 1.00 0.00 N ATOM 659 CA MET A 50 6.764 3.033 -7.919 1.00 0.00 C ATOM 660 C MET A 50 7.686 2.398 -6.875 1.00 0.00 C ATOM 661 O MET A 50 8.896 2.619 -6.893 1.00 0.00 O ATOM 662 CB MET A 50 5.831 4.034 -7.234 1.00 0.00 C ATOM 663 CG MET A 50 4.989 4.791 -8.263 1.00 0.00 C ATOM 664 SD MET A 50 5.193 6.550 -8.044 1.00 0.00 S ATOM 665 CE MET A 50 4.933 6.675 -6.282 1.00 0.00 C ATOM 0 H MET A 50 4.997 1.979 -8.314 1.00 0.00 H new ATOM 0 HA MET A 50 7.381 3.544 -8.658 1.00 0.00 H new ATOM 0 HB2 MET A 50 5.176 3.509 -6.538 1.00 0.00 H new ATOM 0 HB3 MET A 50 6.418 4.741 -6.648 1.00 0.00 H new ATOM 0 HG2 MET A 50 5.288 4.505 -9.271 1.00 0.00 H new ATOM 0 HG3 MET A 50 3.938 4.522 -8.154 1.00 0.00 H new ATOM 0 HE1 MET A 50 4.104 7.354 -6.084 1.00 0.00 H new ATOM 0 HE2 MET A 50 4.700 5.690 -5.878 1.00 0.00 H new ATOM 0 HE3 MET A 50 5.837 7.057 -5.807 1.00 0.00 H new ATOM 675 N PHE A 51 7.078 1.621 -5.991 1.00 0.00 N ATOM 676 CA PHE A 51 7.829 0.952 -4.942 1.00 0.00 C ATOM 677 C PHE A 51 8.842 -0.030 -5.534 1.00 0.00 C ATOM 678 O PHE A 51 10.003 -0.049 -5.128 1.00 0.00 O ATOM 679 CB PHE A 51 6.819 0.175 -4.095 1.00 0.00 C ATOM 680 CG PHE A 51 7.458 -0.764 -3.070 1.00 0.00 C ATOM 681 CD1 PHE A 51 8.014 -0.257 -1.937 1.00 0.00 C ATOM 682 CD2 PHE A 51 7.469 -2.106 -3.292 1.00 0.00 C ATOM 683 CE1 PHE A 51 8.607 -1.129 -0.986 1.00 0.00 C ATOM 684 CE2 PHE A 51 8.062 -2.977 -2.340 1.00 0.00 C ATOM 685 CZ PHE A 51 8.619 -2.471 -1.208 1.00 0.00 C ATOM 0 H PHE A 51 6.074 1.440 -5.979 1.00 0.00 H new ATOM 0 HA PHE A 51 8.377 1.686 -4.351 1.00 0.00 H new ATOM 0 HB2 PHE A 51 6.177 0.884 -3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 51 6.178 -0.408 -4.756 1.00 0.00 H new ATOM 0 HD1 PHE A 51 8.004 0.808 -1.761 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.027 -2.509 -4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 51 9.049 -0.727 -0.086 1.00 0.00 H new ATOM 0 HE2 PHE A 51 8.070 -4.043 -2.516 1.00 0.00 H new ATOM 0 HZ PHE A 51 9.071 -3.134 -0.485 1.00 0.00 H new ATOM 695 N LEU A 52 8.366 -0.822 -6.483 1.00 0.00 N ATOM 696 CA LEU A 52 9.216 -1.804 -7.135 1.00 0.00 C ATOM 697 C LEU A 52 10.442 -1.101 -7.722 1.00 0.00 C ATOM 698 O LEU A 52 11.567 -1.573 -7.564 1.00 0.00 O ATOM 699 CB LEU A 52 8.416 -2.606 -8.163 1.00 0.00 C ATOM 700 CG LEU A 52 7.542 -3.730 -7.604 1.00 0.00 C ATOM 701 CD1 LEU A 52 6.846 -4.496 -8.731 1.00 0.00 C ATOM 702 CD2 LEU A 52 8.354 -4.657 -6.698 1.00 0.00 C ATOM 0 H LEU A 52 7.402 -0.804 -6.816 1.00 0.00 H new ATOM 0 HA LEU A 52 9.582 -2.532 -6.411 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.777 -1.916 -8.715 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.114 -3.038 -8.880 1.00 0.00 H new ATOM 0 HG LEU A 52 6.761 -3.282 -6.989 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.231 -5.289 -8.306 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.215 -3.813 -9.300 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.595 -4.932 -9.391 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.709 -5.447 -6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.170 -5.100 -7.269 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.763 -4.085 -5.865 1.00 0.00 H new