USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 366 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 29 GLN : amide:sc= -3.02! C(o=-4.1!,f=-13!) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -1.1 X(o=-4.1,f=-4.4) USER MOD Set 2.1: A 31 CYS SG : rot 94:sc= -0.134 USER MOD Set 2.2: A 34 CYS SG : rot -96:sc= -2.55 USER MOD Set 2.3: A 55 CYS SG : rot 149:sc= -0.0619 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -0.983 F(o=-9.9,f=-8) USER MOD Set 2.5: A 58 CYS SG : rot 72:sc= -4.27 USER MOD Set 3.1: A 18 CYS SG : rot 136:sc= 1.12 USER MOD Set 3.2: A 21 CYS SG : rot -43:sc= -0.117 USER MOD Set 3.3: A 23 SER OG : rot 99:sc= 0.93 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -2.25! C(o=-2!,f=-8.1!) USER MOD Set 3.5: A 42 CYS SG : rot 170:sc= -1.73! USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 22 HIS : no HD1:sc=-0.00716 X(o=-0.0072,f=-0.0072) USER MOD Single : A 27 GLN : amide:sc= -0.0139 K(o=-0.014,f=-1.5) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -124:sc= 1.33 USER MOD Single : A 38 MET CE :methyl 136:sc= -0.355 (180deg=-2.68!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.158 K(o=-0.16,f=-3.7!) USER MOD Single : A 59 ASN : amide:sc= -0.58 X(o=-0.58,f=-0.5) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -12.058 -4.122 0.970 1.00 0.00 N ATOM 215 CA ILE A 17 -11.641 -3.969 2.358 1.00 0.00 C ATOM 216 C ILE A 17 -10.129 -3.809 2.463 1.00 0.00 C ATOM 217 O ILE A 17 -9.388 -4.197 1.559 1.00 0.00 O ATOM 218 CB ILE A 17 -12.079 -5.173 3.213 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.605 -5.229 3.312 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.456 -5.093 4.599 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.213 -4.011 3.972 1.00 0.00 C ATOM 0 HA ILE A 17 -12.126 -3.069 2.736 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.731 -6.087 2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -14.022 -5.336 2.311 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.892 -6.118 3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.775 -5.951 5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.370 -5.097 4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.777 -4.174 5.090 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.297 -4.120 4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.824 -3.914 4.986 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.956 -3.120 3.399 1.00 0.00 H new ATOM 233 N CYS A 18 -9.676 -3.235 3.573 1.00 0.00 N ATOM 234 CA CYS A 18 -8.251 -3.024 3.799 1.00 0.00 C ATOM 235 C CYS A 18 -7.570 -4.320 4.229 1.00 0.00 C ATOM 236 O CYS A 18 -8.234 -5.297 4.572 1.00 0.00 O ATOM 237 CB CYS A 18 -8.036 -1.944 4.861 1.00 0.00 C ATOM 238 SG CYS A 18 -6.340 -1.282 4.916 1.00 0.00 S ATOM 0 H CYS A 18 -10.276 -2.908 4.330 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.805 -2.695 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.729 -1.123 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.286 -2.356 5.839 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.383 0.012 5.030 1.00 0.00 H new ATOM 243 N ASN A 19 -6.241 -4.318 4.209 1.00 0.00 N ATOM 244 CA ASN A 19 -5.470 -5.494 4.597 1.00 0.00 C ATOM 245 C ASN A 19 -4.645 -5.214 5.850 1.00 0.00 C ATOM 246 O ASN A 19 -4.032 -6.119 6.417 1.00 0.00 O ATOM 247 CB ASN A 19 -4.550 -5.926 3.454 1.00 0.00 C ATOM 248 CG ASN A 19 -4.192 -7.398 3.525 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.136 -7.767 4.040 1.00 0.00 O ATOM 250 ND2 ASN A 19 -5.071 -8.247 3.006 1.00 0.00 N ATOM 0 H ASN A 19 -5.676 -3.516 3.929 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.170 -6.301 4.816 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.037 -5.719 2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.637 -5.331 3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.884 -9.250 3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.934 -7.897 2.589 1.00 0.00 H new ATOM 257 N ILE A 20 -4.636 -3.956 6.277 1.00 0.00 N ATOM 258 CA ILE A 20 -3.889 -3.557 7.463 1.00 0.00 C ATOM 259 C ILE A 20 -4.818 -3.355 8.656 1.00 0.00 C ATOM 260 O ILE A 20 -4.569 -3.874 9.745 1.00 0.00 O ATOM 261 CB ILE A 20 -3.095 -2.260 7.219 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.116 -2.446 6.059 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.356 -1.847 8.483 1.00 0.00 C ATOM 264 CD1 ILE A 20 -1.108 -3.550 6.290 1.00 0.00 C ATOM 0 H ILE A 20 -5.138 -3.195 5.819 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.191 -4.365 7.682 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.794 -1.467 6.955 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.678 -2.663 5.151 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.585 -1.510 5.889 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.799 -0.929 8.295 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.074 -1.678 9.286 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.664 -2.637 8.775 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.446 -3.625 5.427 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.520 -3.325 7.180 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.630 -4.496 6.430 1.00 0.00 H new ATOM 276 N CYS A 21 -5.890 -2.600 8.442 1.00 0.00 N ATOM 277 CA CYS A 21 -6.858 -2.330 9.498 1.00 0.00 C ATOM 278 C CYS A 21 -8.181 -3.035 9.216 1.00 0.00 C ATOM 279 O CYS A 21 -9.059 -3.099 10.078 1.00 0.00 O ATOM 280 CB CYS A 21 -7.089 -0.824 9.634 1.00 0.00 C ATOM 281 SG CYS A 21 -7.819 -0.047 8.157 1.00 0.00 S ATOM 0 H CYS A 21 -6.110 -2.164 7.547 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.454 -2.715 10.434 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.743 -0.643 10.487 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.137 -0.340 9.853 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.238 -0.511 7.091 1.00 0.00 H new ATOM 286 N HIS A 22 -8.318 -3.563 8.004 1.00 0.00 N ATOM 287 CA HIS A 22 -9.534 -4.264 7.608 1.00 0.00 C ATOM 288 C HIS A 22 -10.740 -3.332 7.661 1.00 0.00 C ATOM 289 O HIS A 22 -11.849 -3.754 7.990 1.00 0.00 O ATOM 290 CB HIS A 22 -9.768 -5.473 8.514 1.00 0.00 C ATOM 291 CG HIS A 22 -8.552 -6.326 8.701 1.00 0.00 C ATOM 292 ND1 HIS A 22 -8.001 -6.591 9.938 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.779 -6.978 7.800 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.942 -7.366 9.789 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.786 -7.616 8.501 1.00 0.00 N ATOM 0 H HIS A 22 -7.602 -3.519 7.279 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.408 -4.608 6.581 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -10.111 -5.125 9.488 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.568 -6.082 8.093 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.918 -6.993 6.729 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.311 -7.733 10.585 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.048 -8.190 8.094 1.00 0.00 H new ATOM 303 N SER A 23 -10.517 -2.063 7.336 1.00 0.00 N ATOM 304 CA SER A 23 -11.584 -1.070 7.351 1.00 0.00 C ATOM 305 C SER A 23 -12.053 -0.755 5.934 1.00 0.00 C ATOM 306 O SER A 23 -11.246 -0.641 5.011 1.00 0.00 O ATOM 307 CB SER A 23 -11.109 0.210 8.040 1.00 0.00 C ATOM 308 OG SER A 23 -10.713 -0.046 9.377 1.00 0.00 O ATOM 0 H SER A 23 -9.606 -1.698 7.059 1.00 0.00 H new ATOM 0 HA SER A 23 -12.424 -1.484 7.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.273 0.636 7.485 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.909 0.950 8.030 1.00 0.00 H new ATOM 0 HG SER A 23 -9.737 -0.125 9.420 1.00 0.00 H new ATOM 314 N LEU A 24 -13.364 -0.614 5.769 1.00 0.00 N ATOM 315 CA LEU A 24 -13.943 -0.312 4.464 1.00 0.00 C ATOM 316 C LEU A 24 -13.219 0.859 3.806 1.00 0.00 C ATOM 317 O LEU A 24 -13.128 1.946 4.377 1.00 0.00 O ATOM 318 CB LEU A 24 -15.431 0.009 4.607 1.00 0.00 C ATOM 319 CG LEU A 24 -16.305 -0.306 3.393 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.944 0.599 2.225 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.164 -1.769 2.999 1.00 0.00 C ATOM 0 H LEU A 24 -14.046 -0.704 6.522 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.827 -1.190 3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.821 -0.542 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.533 1.069 4.838 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.345 -0.121 3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.577 0.360 1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -16.098 1.640 2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.899 0.447 1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.793 -1.975 2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.124 -1.980 2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.474 -2.401 3.831 1.00 0.00 H new ATOM 333 N LEU A 25 -12.709 0.630 2.601 1.00 0.00 N ATOM 334 CA LEU A 25 -11.995 1.666 1.863 1.00 0.00 C ATOM 335 C LEU A 25 -12.718 2.004 0.563 1.00 0.00 C ATOM 336 O LEU A 25 -13.757 1.423 0.250 1.00 0.00 O ATOM 337 CB LEU A 25 -10.566 1.213 1.562 1.00 0.00 C ATOM 338 CG LEU A 25 -10.366 -0.290 1.360 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.798 -0.702 -0.038 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.914 -0.673 1.607 1.00 0.00 C ATOM 0 H LEU A 25 -12.777 -0.264 2.114 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.962 2.562 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.224 1.728 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.923 1.538 2.380 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.988 -0.820 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.649 -1.774 -0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.852 -0.464 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.203 -0.164 -0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.790 -1.746 1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.272 -0.134 0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.638 -0.414 2.629 1.00 0.00 H new ATOM 352 N ILE A 26 -12.160 2.945 -0.191 1.00 0.00 N ATOM 353 CA ILE A 26 -12.749 3.357 -1.458 1.00 0.00 C ATOM 354 C ILE A 26 -11.708 3.363 -2.573 1.00 0.00 C ATOM 355 O ILE A 26 -11.782 2.565 -3.507 1.00 0.00 O ATOM 356 CB ILE A 26 -13.382 4.757 -1.356 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.464 4.774 -0.273 1.00 0.00 C ATOM 358 CG2 ILE A 26 -13.963 5.176 -2.698 1.00 0.00 C ATOM 359 CD1 ILE A 26 -14.941 6.165 0.083 1.00 0.00 C ATOM 0 H ILE A 26 -11.300 3.436 0.054 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.527 2.631 -1.694 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.606 5.470 -1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.315 4.182 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.076 4.291 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.407 6.168 -2.609 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.171 5.199 -3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.729 4.462 -3.002 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.707 6.100 0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.102 6.754 0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.359 6.644 -0.802 1.00 0.00 H new ATOM 371 N GLN A 27 -10.739 4.266 -2.466 1.00 0.00 N ATOM 372 CA GLN A 27 -9.683 4.374 -3.464 1.00 0.00 C ATOM 373 C GLN A 27 -8.310 4.430 -2.801 1.00 0.00 C ATOM 374 O GLN A 27 -7.876 5.484 -2.339 1.00 0.00 O ATOM 375 CB GLN A 27 -9.895 5.618 -4.330 1.00 0.00 C ATOM 376 CG GLN A 27 -9.018 5.652 -5.571 1.00 0.00 C ATOM 377 CD GLN A 27 -9.528 4.742 -6.671 1.00 0.00 C ATOM 378 OE1 GLN A 27 -10.622 4.186 -6.575 1.00 0.00 O ATOM 379 NE2 GLN A 27 -8.736 4.587 -7.726 1.00 0.00 N ATOM 0 H GLN A 27 -10.664 4.933 -1.698 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.725 3.488 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.941 5.666 -4.633 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.696 6.506 -3.730 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.965 6.674 -5.946 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.003 5.358 -5.302 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.837 5.067 -7.764 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.027 3.988 -8.498 1.00 0.00 H new ATOM 388 N GLY A 28 -7.632 3.287 -2.758 1.00 0.00 N ATOM 389 CA GLY A 28 -6.317 3.228 -2.148 1.00 0.00 C ATOM 390 C GLY A 28 -5.315 2.478 -3.004 1.00 0.00 C ATOM 391 O GLY A 28 -5.258 2.672 -4.217 1.00 0.00 O ATOM 0 H GLY A 28 -7.970 2.401 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.955 4.241 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.393 2.744 -1.174 1.00 0.00 H new ATOM 395 N GLN A 29 -4.522 1.621 -2.369 1.00 0.00 N ATOM 396 CA GLN A 29 -3.515 0.841 -3.080 1.00 0.00 C ATOM 397 C GLN A 29 -3.956 -0.612 -3.227 1.00 0.00 C ATOM 398 O GLN A 29 -4.463 -1.215 -2.282 1.00 0.00 O ATOM 399 CB GLN A 29 -2.175 0.908 -2.347 1.00 0.00 C ATOM 400 CG GLN A 29 -1.745 2.323 -1.993 1.00 0.00 C ATOM 401 CD GLN A 29 -1.870 3.280 -3.162 1.00 0.00 C ATOM 402 OE1 GLN A 29 -2.974 3.585 -3.615 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.735 3.761 -3.657 1.00 0.00 N ATOM 0 H GLN A 29 -4.557 1.449 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.397 1.269 -4.076 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.240 0.318 -1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.407 0.449 -2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.352 2.687 -1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.711 2.309 -1.649 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.158 3.481 -3.251 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.756 4.410 -4.443 1.00 0.00 H new ATOM 412 N SER A 30 -3.759 -1.167 -4.419 1.00 0.00 N ATOM 413 CA SER A 30 -4.140 -2.548 -4.691 1.00 0.00 C ATOM 414 C SER A 30 -2.920 -3.385 -5.063 1.00 0.00 C ATOM 415 O SER A 30 -1.962 -2.880 -5.651 1.00 0.00 O ATOM 416 CB SER A 30 -5.173 -2.602 -5.818 1.00 0.00 C ATOM 417 OG SER A 30 -4.608 -2.179 -7.048 1.00 0.00 O ATOM 0 H SER A 30 -3.338 -0.682 -5.211 1.00 0.00 H new ATOM 0 HA SER A 30 -4.580 -2.963 -3.784 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.553 -3.619 -5.919 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.023 -1.968 -5.567 1.00 0.00 H new ATOM 0 HG SER A 30 -5.287 -2.224 -7.753 1.00 0.00 H new ATOM 423 N CYS A 31 -2.961 -4.667 -4.716 1.00 0.00 N ATOM 424 CA CYS A 31 -1.860 -5.575 -5.012 1.00 0.00 C ATOM 425 C CYS A 31 -2.143 -6.378 -6.279 1.00 0.00 C ATOM 426 O CYS A 31 -3.190 -7.013 -6.403 1.00 0.00 O ATOM 427 CB CYS A 31 -1.625 -6.525 -3.836 1.00 0.00 C ATOM 428 SG CYS A 31 -0.163 -7.596 -4.026 1.00 0.00 S ATOM 0 H CYS A 31 -3.746 -5.100 -4.229 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.963 -4.978 -5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.516 -5.938 -2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.507 -7.152 -3.707 1.00 0.00 H new ATOM 0 HG CYS A 31 0.859 -7.043 -3.444 1.00 0.00 H new ATOM 433 N GLU A 32 -1.202 -6.343 -7.217 1.00 0.00 N ATOM 434 CA GLU A 32 -1.350 -7.066 -8.475 1.00 0.00 C ATOM 435 C GLU A 32 -0.692 -8.440 -8.393 1.00 0.00 C ATOM 436 O GLU A 32 -0.310 -9.021 -9.410 1.00 0.00 O ATOM 437 CB GLU A 32 -0.740 -6.264 -9.626 1.00 0.00 C ATOM 438 CG GLU A 32 -1.663 -5.190 -10.176 1.00 0.00 C ATOM 439 CD GLU A 32 -2.729 -5.753 -11.097 1.00 0.00 C ATOM 440 OE1 GLU A 32 -2.455 -6.768 -11.771 1.00 0.00 O ATOM 441 OE2 GLU A 32 -3.836 -5.178 -11.143 1.00 0.00 O ATOM 0 H GLU A 32 -0.329 -5.822 -7.130 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.415 -7.202 -8.662 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.183 -5.797 -9.283 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.471 -6.947 -10.431 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.142 -4.669 -9.347 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.073 -4.451 -10.718 1.00 0.00 H new ATOM 448 N THR A 33 -0.560 -8.956 -7.175 1.00 0.00 N ATOM 449 CA THR A 33 0.053 -10.260 -6.958 1.00 0.00 C ATOM 450 C THR A 33 -0.970 -11.273 -6.457 1.00 0.00 C ATOM 451 O THR A 33 -1.212 -12.296 -7.099 1.00 0.00 O ATOM 452 CB THR A 33 1.212 -10.175 -5.947 1.00 0.00 C ATOM 453 OG1 THR A 33 2.196 -9.241 -6.407 1.00 0.00 O ATOM 454 CG2 THR A 33 1.855 -11.539 -5.745 1.00 0.00 C ATOM 0 H THR A 33 -0.870 -8.489 -6.323 1.00 0.00 H new ATOM 0 HA THR A 33 0.444 -10.589 -7.921 1.00 0.00 H new ATOM 0 HB THR A 33 0.809 -9.836 -4.993 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.067 -9.686 -6.465 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.671 -11.454 -5.027 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.111 -12.240 -5.367 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.245 -11.902 -6.696 1.00 0.00 H new ATOM 462 N CYS A 34 -1.569 -10.982 -5.307 1.00 0.00 N ATOM 463 CA CYS A 34 -2.567 -11.868 -4.719 1.00 0.00 C ATOM 464 C CYS A 34 -3.973 -11.309 -4.917 1.00 0.00 C ATOM 465 O CYS A 34 -4.892 -12.032 -5.298 1.00 0.00 O ATOM 466 CB CYS A 34 -2.289 -12.065 -3.228 1.00 0.00 C ATOM 467 SG CYS A 34 -2.255 -10.517 -2.267 1.00 0.00 S ATOM 0 H CYS A 34 -1.381 -10.140 -4.764 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.504 -12.832 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.052 -12.722 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.332 -12.573 -3.112 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.026 -10.116 -2.134 1.00 0.00 H new ATOM 472 N GLY A 35 -4.132 -10.015 -4.654 1.00 0.00 N ATOM 473 CA GLY A 35 -5.428 -9.380 -4.808 1.00 0.00 C ATOM 474 C GLY A 35 -5.949 -8.802 -3.507 1.00 0.00 C ATOM 475 O GLY A 35 -6.901 -9.324 -2.926 1.00 0.00 O ATOM 0 H GLY A 35 -3.386 -9.395 -4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.354 -8.586 -5.551 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.143 -10.109 -5.190 1.00 0.00 H new ATOM 479 N ILE A 36 -5.324 -7.724 -3.049 1.00 0.00 N ATOM 480 CA ILE A 36 -5.730 -7.075 -1.808 1.00 0.00 C ATOM 481 C ILE A 36 -5.531 -5.565 -1.886 1.00 0.00 C ATOM 482 O ILE A 36 -4.647 -5.081 -2.594 1.00 0.00 O ATOM 483 CB ILE A 36 -4.944 -7.624 -0.602 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.448 -7.353 -0.776 1.00 0.00 C ATOM 485 CG2 ILE A 36 -5.202 -9.114 -0.435 1.00 0.00 C ATOM 486 CD1 ILE A 36 -3.000 -6.034 -0.187 1.00 0.00 C ATOM 0 H ILE A 36 -4.534 -7.281 -3.518 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.789 -7.292 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.285 -7.113 0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.884 -8.160 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.206 -7.368 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.640 -9.487 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.266 -9.283 -0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.885 -9.641 -1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.929 -5.909 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.537 -5.218 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.211 -6.023 0.882 1.00 0.00 H new ATOM 498 N ARG A 37 -6.357 -4.827 -1.153 1.00 0.00 N ATOM 499 CA ARG A 37 -6.272 -3.371 -1.138 1.00 0.00 C ATOM 500 C ARG A 37 -5.844 -2.865 0.236 1.00 0.00 C ATOM 501 O ARG A 37 -6.066 -3.528 1.249 1.00 0.00 O ATOM 502 CB ARG A 37 -7.619 -2.756 -1.523 1.00 0.00 C ATOM 503 CG ARG A 37 -8.024 -3.029 -2.963 1.00 0.00 C ATOM 504 CD ARG A 37 -9.521 -2.855 -3.162 1.00 0.00 C ATOM 505 NE ARG A 37 -10.272 -4.026 -2.719 1.00 0.00 N ATOM 506 CZ ARG A 37 -10.532 -5.070 -3.498 1.00 0.00 C ATOM 507 NH1 ARG A 37 -10.103 -5.090 -4.752 1.00 0.00 N ATOM 508 NH2 ARG A 37 -11.223 -6.099 -3.021 1.00 0.00 N ATOM 0 H ARG A 37 -7.093 -5.213 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.520 -3.069 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.390 -3.145 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.575 -1.678 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.486 -2.353 -3.628 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.735 -4.043 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.860 -1.977 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.727 -2.670 -4.216 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.616 -4.043 -1.759 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.571 -4.302 -5.122 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.305 -5.893 -5.347 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.554 -6.088 -2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.423 -6.901 -3.619 1.00 0.00 H new ATOM 522 N MET A 38 -5.228 -1.688 0.262 1.00 0.00 N ATOM 523 CA MET A 38 -4.770 -1.093 1.513 1.00 0.00 C ATOM 524 C MET A 38 -4.883 0.427 1.465 1.00 0.00 C ATOM 525 O MET A 38 -4.617 1.048 0.435 1.00 0.00 O ATOM 526 CB MET A 38 -3.322 -1.500 1.795 1.00 0.00 C ATOM 527 CG MET A 38 -3.144 -2.992 2.026 1.00 0.00 C ATOM 528 SD MET A 38 -1.506 -3.577 1.554 1.00 0.00 S ATOM 529 CE MET A 38 -0.467 -2.543 2.584 1.00 0.00 C ATOM 0 H MET A 38 -5.034 -1.127 -0.568 1.00 0.00 H new ATOM 0 HA MET A 38 -5.407 -1.462 2.317 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.697 -1.193 0.956 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.966 -0.960 2.672 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.316 -3.216 3.079 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.898 -3.536 1.457 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.320 -3.150 3.032 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.018 -1.758 1.976 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.070 -2.091 3.372 1.00 0.00 H new ATOM 539 N HIS A 39 -5.280 1.022 2.586 1.00 0.00 N ATOM 540 CA HIS A 39 -5.428 2.471 2.671 1.00 0.00 C ATOM 541 C HIS A 39 -4.109 3.171 2.358 1.00 0.00 C ATOM 542 O HIS A 39 -3.048 2.546 2.355 1.00 0.00 O ATOM 543 CB HIS A 39 -5.915 2.874 4.063 1.00 0.00 C ATOM 544 CG HIS A 39 -7.372 2.609 4.288 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.837 1.567 5.062 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.470 3.259 3.836 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.158 1.587 5.076 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.567 2.604 4.339 1.00 0.00 N ATOM 0 H HIS A 39 -5.505 0.524 3.447 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.167 2.780 1.932 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.336 2.334 4.812 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.720 3.936 4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.481 4.131 3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.795 0.890 5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.540 2.861 4.171 1.00 0.00 H new ATOM 556 N LEU A 40 -4.184 4.471 2.094 1.00 0.00 N ATOM 557 CA LEU A 40 -2.995 5.257 1.779 1.00 0.00 C ATOM 558 C LEU A 40 -2.005 5.235 2.939 1.00 0.00 C ATOM 559 O LEU A 40 -0.851 4.830 2.795 1.00 0.00 O ATOM 560 CB LEU A 40 -3.386 6.699 1.453 1.00 0.00 C ATOM 561 CG LEU A 40 -3.589 7.021 -0.028 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.261 6.993 -0.768 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.572 6.045 -0.656 1.00 0.00 C ATOM 0 H LEU A 40 -5.054 5.003 2.092 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.514 4.812 0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.308 6.933 1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.614 7.361 1.846 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.004 8.026 -0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.426 7.224 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.588 7.733 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.816 6.002 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.704 6.289 -1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.186 5.030 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.532 6.115 -0.144 1.00 0.00 H new ATOM 575 N PRO A 41 -2.464 5.680 4.118 1.00 0.00 N ATOM 576 CA PRO A 41 -1.636 5.720 5.326 1.00 0.00 C ATOM 577 C PRO A 41 -1.325 4.326 5.862 1.00 0.00 C ATOM 578 O PRO A 41 -0.472 4.161 6.735 1.00 0.00 O ATOM 579 CB PRO A 41 -2.500 6.496 6.324 1.00 0.00 C ATOM 580 CG PRO A 41 -3.899 6.280 5.861 1.00 0.00 C ATOM 581 CD PRO A 41 -3.828 6.178 4.362 1.00 0.00 C ATOM 0 HA PRO A 41 -0.664 6.176 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.358 6.128 7.340 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.244 7.555 6.330 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.318 5.372 6.295 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.543 7.105 6.166 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.581 5.495 3.970 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.994 7.144 3.885 1.00 0.00 H new ATOM 589 N CYS A 42 -2.022 3.326 5.334 1.00 0.00 N ATOM 590 CA CYS A 42 -1.821 1.945 5.759 1.00 0.00 C ATOM 591 C CYS A 42 -0.736 1.272 4.924 1.00 0.00 C ATOM 592 O CYS A 42 -0.149 0.273 5.339 1.00 0.00 O ATOM 593 CB CYS A 42 -3.129 1.159 5.645 1.00 0.00 C ATOM 594 SG CYS A 42 -4.321 1.502 6.980 1.00 0.00 S ATOM 0 H CYS A 42 -2.731 3.446 4.611 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.500 1.954 6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.596 1.389 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.901 0.093 5.641 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.467 0.963 6.688 1.00 0.00 H new ATOM 599 N VAL A 43 -0.474 1.827 3.745 1.00 0.00 N ATOM 600 CA VAL A 43 0.541 1.281 2.852 1.00 0.00 C ATOM 601 C VAL A 43 1.911 1.880 3.147 1.00 0.00 C ATOM 602 O VAL A 43 2.904 1.161 3.258 1.00 0.00 O ATOM 603 CB VAL A 43 0.187 1.540 1.375 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.229 0.917 0.459 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.201 1.004 1.059 1.00 0.00 C ATOM 0 H VAL A 43 -0.951 2.654 3.386 1.00 0.00 H new ATOM 0 HA VAL A 43 0.572 0.206 3.027 1.00 0.00 H new ATOM 0 HB VAL A 43 0.184 2.616 1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.962 1.110 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.206 1.352 0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.267 -0.159 0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.435 1.195 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.228 -0.069 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.936 1.502 1.692 1.00 0.00 H new ATOM 615 N ALA A 44 1.958 3.202 3.273 1.00 0.00 N ATOM 616 CA ALA A 44 3.207 3.899 3.558 1.00 0.00 C ATOM 617 C ALA A 44 3.802 3.437 4.884 1.00 0.00 C ATOM 618 O ALA A 44 4.946 2.985 4.939 1.00 0.00 O ATOM 619 CB ALA A 44 2.981 5.403 3.574 1.00 0.00 C ATOM 0 H ALA A 44 1.146 3.812 3.182 1.00 0.00 H new ATOM 0 HA ALA A 44 3.917 3.659 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.922 5.910 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.608 5.725 2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.251 5.653 4.344 1.00 0.00 H new ATOM 625 N LYS A 45 3.020 3.555 5.952 1.00 0.00 N ATOM 626 CA LYS A 45 3.469 3.150 7.278 1.00 0.00 C ATOM 627 C LYS A 45 3.985 1.715 7.263 1.00 0.00 C ATOM 628 O LYS A 45 4.986 1.398 7.906 1.00 0.00 O ATOM 629 CB LYS A 45 2.327 3.282 8.288 1.00 0.00 C ATOM 630 CG LYS A 45 2.318 4.610 9.026 1.00 0.00 C ATOM 631 CD LYS A 45 1.508 5.657 8.280 1.00 0.00 C ATOM 632 CE LYS A 45 1.659 7.033 8.911 1.00 0.00 C ATOM 633 NZ LYS A 45 0.714 7.229 10.045 1.00 0.00 N ATOM 0 H LYS A 45 2.071 3.928 5.924 1.00 0.00 H new ATOM 0 HA LYS A 45 4.286 3.808 7.574 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.377 3.158 7.768 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.400 2.473 9.014 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.902 4.470 10.024 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.341 4.963 9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.831 5.695 7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.456 5.371 8.277 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.682 7.160 9.265 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.485 7.800 8.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.848 8.178 10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.263 7.133 9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.897 6.513 10.777 1.00 0.00 H new ATOM 647 N TYR A 46 3.296 0.851 6.525 1.00 0.00 N ATOM 648 CA TYR A 46 3.684 -0.551 6.428 1.00 0.00 C ATOM 649 C TYR A 46 4.977 -0.704 5.633 1.00 0.00 C ATOM 650 O TYR A 46 5.795 -1.580 5.917 1.00 0.00 O ATOM 651 CB TYR A 46 2.569 -1.366 5.771 1.00 0.00 C ATOM 652 CG TYR A 46 2.549 -2.817 6.196 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.065 -3.189 7.444 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.013 -3.816 5.348 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.046 -4.514 7.836 1.00 0.00 C ATOM 656 CE2 TYR A 46 2.996 -5.143 5.732 1.00 0.00 C ATOM 657 CZ TYR A 46 2.512 -5.487 6.977 1.00 0.00 C ATOM 658 OH TYR A 46 2.493 -6.807 7.363 1.00 0.00 O ATOM 0 H TYR A 46 2.466 1.097 5.985 1.00 0.00 H new ATOM 0 HA TYR A 46 3.853 -0.926 7.437 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.608 -0.912 6.013 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.683 -1.315 4.688 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.698 -2.430 8.119 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.393 -3.550 4.373 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.668 -4.786 8.810 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.360 -5.907 5.061 1.00 0.00 H new ATOM 0 HH TYR A 46 2.855 -7.364 6.642 1.00 0.00 H new ATOM 668 N PHE A 47 5.156 0.156 4.635 1.00 0.00 N ATOM 669 CA PHE A 47 6.349 0.118 3.798 1.00 0.00 C ATOM 670 C PHE A 47 7.275 1.288 4.116 1.00 0.00 C ATOM 671 O PHE A 47 8.129 1.653 3.309 1.00 0.00 O ATOM 672 CB PHE A 47 5.961 0.148 2.318 1.00 0.00 C ATOM 673 CG PHE A 47 5.140 -1.034 1.889 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.474 -2.313 2.305 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.035 -0.867 1.070 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.720 -3.404 1.912 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.277 -1.953 0.675 1.00 0.00 C ATOM 678 CZ PHE A 47 3.621 -3.223 1.096 1.00 0.00 C ATOM 0 H PHE A 47 4.490 0.887 4.387 1.00 0.00 H new ATOM 0 HA PHE A 47 6.880 -0.810 4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.401 1.061 2.116 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.867 0.189 1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.333 -2.460 2.943 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.763 0.123 0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.990 -4.396 2.243 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.417 -1.809 0.038 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.031 -4.073 0.787 1.00 0.00 H new ATOM 688 N GLN A 48 7.098 1.871 5.297 1.00 0.00 N ATOM 689 CA GLN A 48 7.916 3.000 5.722 1.00 0.00 C ATOM 690 C GLN A 48 9.131 2.525 6.513 1.00 0.00 C ATOM 691 O GLN A 48 9.115 1.446 7.105 1.00 0.00 O ATOM 692 CB GLN A 48 7.088 3.968 6.569 1.00 0.00 C ATOM 693 CG GLN A 48 7.909 4.738 7.591 1.00 0.00 C ATOM 694 CD GLN A 48 8.833 5.755 6.950 1.00 0.00 C ATOM 695 OE1 GLN A 48 9.044 5.741 5.737 1.00 0.00 O ATOM 696 NE2 GLN A 48 9.390 6.644 7.763 1.00 0.00 N ATOM 0 H GLN A 48 6.395 1.580 5.977 1.00 0.00 H new ATOM 0 HA GLN A 48 8.266 3.518 4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.586 4.677 5.910 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.309 3.409 7.088 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.237 5.248 8.282 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.500 4.036 8.180 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.187 6.619 8.762 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.021 7.352 7.389 1.00 0.00 H new ATOM 755 N PRO A 53 9.632 -3.027 -0.066 1.00 0.00 N ATOM 756 CA PRO A 53 8.258 -3.273 0.382 1.00 0.00 C ATOM 757 C PRO A 53 7.762 -4.661 -0.009 1.00 0.00 C ATOM 758 O PRO A 53 8.010 -5.130 -1.120 1.00 0.00 O ATOM 759 CB PRO A 53 7.450 -2.194 -0.342 1.00 0.00 C ATOM 760 CG PRO A 53 8.254 -1.866 -1.552 1.00 0.00 C ATOM 761 CD PRO A 53 9.693 -2.032 -1.151 1.00 0.00 C ATOM 0 HA PRO A 53 8.170 -3.234 1.468 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.458 -2.557 -0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.308 -1.316 0.288 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.001 -2.528 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.057 -0.848 -1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.304 -2.382 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.126 -1.092 -0.810 1.00 0.00 H new ATOM 769 N ARG A 54 7.060 -5.314 0.912 1.00 0.00 N ATOM 770 CA ARG A 54 6.529 -6.649 0.664 1.00 0.00 C ATOM 771 C ARG A 54 5.065 -6.739 1.083 1.00 0.00 C ATOM 772 O ARG A 54 4.733 -6.577 2.257 1.00 0.00 O ATOM 773 CB ARG A 54 7.352 -7.696 1.417 1.00 0.00 C ATOM 774 CG ARG A 54 8.833 -7.668 1.077 1.00 0.00 C ATOM 775 CD ARG A 54 9.520 -8.965 1.472 1.00 0.00 C ATOM 776 NE ARG A 54 10.963 -8.796 1.624 1.00 0.00 N ATOM 777 CZ ARG A 54 11.831 -9.800 1.562 1.00 0.00 C ATOM 778 NH1 ARG A 54 11.404 -11.038 1.353 1.00 0.00 N ATOM 779 NH2 ARG A 54 13.129 -9.566 1.709 1.00 0.00 N ATOM 0 H ARG A 54 6.846 -4.940 1.837 1.00 0.00 H new ATOM 0 HA ARG A 54 6.595 -6.846 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.231 -7.538 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.956 -8.686 1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.959 -7.500 0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.309 -6.832 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.097 -9.329 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.322 -9.725 0.716 1.00 0.00 H new ATOM 0 HE ARG A 54 11.324 -7.856 1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.407 -11.221 1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.073 -11.807 1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.461 -8.615 1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.795 -10.337 1.661 1.00 0.00 H new ATOM 793 N CYS A 55 4.192 -6.997 0.114 1.00 0.00 N ATOM 794 CA CYS A 55 2.763 -7.108 0.381 1.00 0.00 C ATOM 795 C CYS A 55 2.508 -7.913 1.652 1.00 0.00 C ATOM 796 O CYS A 55 3.075 -8.986 1.861 1.00 0.00 O ATOM 797 CB CYS A 55 2.051 -7.764 -0.804 1.00 0.00 C ATOM 798 SG CYS A 55 0.252 -7.945 -0.582 1.00 0.00 S ATOM 0 H CYS A 55 4.450 -7.133 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 55 2.366 -6.103 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.238 -7.172 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.486 -8.748 -0.976 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.338 -7.865 -1.738 1.00 0.00 H new ATOM 803 N PRO A 56 1.634 -7.384 2.521 1.00 0.00 N ATOM 804 CA PRO A 56 1.282 -8.037 3.786 1.00 0.00 C ATOM 805 C PRO A 56 0.458 -9.303 3.575 1.00 0.00 C ATOM 806 O PRO A 56 -0.027 -9.906 4.533 1.00 0.00 O ATOM 807 CB PRO A 56 0.455 -6.976 4.515 1.00 0.00 C ATOM 808 CG PRO A 56 -0.110 -6.125 3.431 1.00 0.00 C ATOM 809 CD PRO A 56 0.921 -6.109 2.336 1.00 0.00 C ATOM 0 HA PRO A 56 2.165 -8.361 4.337 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.334 -7.431 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.073 -6.391 5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.056 -6.529 3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.312 -5.116 3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.460 -6.046 1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.593 -5.256 2.429 1.00 0.00 H new ATOM 817 N HIS A 57 0.303 -9.700 2.316 1.00 0.00 N ATOM 818 CA HIS A 57 -0.462 -10.896 1.981 1.00 0.00 C ATOM 819 C HIS A 57 0.423 -11.934 1.299 1.00 0.00 C ATOM 820 O HIS A 57 0.705 -12.992 1.864 1.00 0.00 O ATOM 821 CB HIS A 57 -1.638 -10.536 1.072 1.00 0.00 C ATOM 822 CG HIS A 57 -2.582 -11.674 0.835 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.503 -12.729 -0.009 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.777 -11.812 1.508 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.639 -13.479 0.169 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.391 -12.905 1.091 1.00 0.00 N flip ATOM 0 H HIS A 57 0.697 -9.212 1.512 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.845 -11.324 2.908 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.187 -9.705 1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.253 -10.189 0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.153 -11.133 2.259 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -3.879 -14.390 -0.359 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.292 -13.247 1.424 1.00 0.00 H new ATOM 834 N CYS A 58 0.859 -11.626 0.082 1.00 0.00 N ATOM 835 CA CYS A 58 1.712 -12.533 -0.677 1.00 0.00 C ATOM 836 C CYS A 58 3.176 -12.363 -0.281 1.00 0.00 C ATOM 837 O CYS A 58 4.047 -13.084 -0.764 1.00 0.00 O ATOM 838 CB CYS A 58 1.546 -12.285 -2.178 1.00 0.00 C ATOM 839 SG CYS A 58 1.713 -10.538 -2.666 1.00 0.00 S ATOM 0 H CYS A 58 0.636 -10.755 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 58 1.409 -13.555 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.288 -12.874 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.566 -12.646 -2.489 1.00 0.00 H new ATOM 0 HG CYS A 58 2.957 -10.176 -2.563 1.00 0.00 H new ATOM 844 N ASN A 59 3.436 -11.404 0.602 1.00 0.00 N ATOM 845 CA ASN A 59 4.794 -11.139 1.063 1.00 0.00 C ATOM 846 C ASN A 59 5.761 -11.047 -0.114 1.00 0.00 C ATOM 847 O ASN A 59 6.896 -11.516 -0.037 1.00 0.00 O ATOM 848 CB ASN A 59 5.251 -12.235 2.028 1.00 0.00 C ATOM 849 CG ASN A 59 6.557 -11.891 2.717 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.636 -10.924 3.475 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.590 -12.684 2.457 1.00 0.00 N ATOM 0 H ASN A 59 2.725 -10.798 1.012 1.00 0.00 H new ATOM 0 HA ASN A 59 4.793 -10.182 1.585 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.479 -12.398 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.367 -13.171 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.494 -12.503 2.892 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.479 -13.475 1.822 1.00 0.00 H new ATOM 858 N ASP A 60 5.302 -10.438 -1.202 1.00 0.00 N ATOM 859 CA ASP A 60 6.126 -10.283 -2.396 1.00 0.00 C ATOM 860 C ASP A 60 6.366 -8.808 -2.702 1.00 0.00 C ATOM 861 O ASP A 60 5.749 -7.930 -2.098 1.00 0.00 O ATOM 862 CB ASP A 60 5.461 -10.963 -3.593 1.00 0.00 C ATOM 863 CG ASP A 60 4.560 -10.022 -4.367 1.00 0.00 C ATOM 864 OD1 ASP A 60 3.908 -9.167 -3.731 1.00 0.00 O ATOM 865 OD2 ASP A 60 4.505 -10.140 -5.610 1.00 0.00 O ATOM 0 H ASP A 60 4.365 -10.044 -1.282 1.00 0.00 H new ATOM 0 HA ASP A 60 7.089 -10.758 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.231 -11.354 -4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.878 -11.815 -3.245 1.00 0.00 H new ATOM 870 N TYR A 61 7.265 -8.543 -3.642 1.00 0.00 N ATOM 871 CA TYR A 61 7.589 -7.174 -4.026 1.00 0.00 C ATOM 872 C TYR A 61 6.332 -6.407 -4.423 1.00 0.00 C ATOM 873 O TYR A 61 5.532 -6.880 -5.230 1.00 0.00 O ATOM 874 CB TYR A 61 8.589 -7.170 -5.184 1.00 0.00 C ATOM 875 CG TYR A 61 8.870 -5.791 -5.736 1.00 0.00 C ATOM 876 CD1 TYR A 61 8.048 -5.227 -6.704 1.00 0.00 C ATOM 877 CD2 TYR A 61 9.958 -5.051 -5.290 1.00 0.00 C ATOM 878 CE1 TYR A 61 8.302 -3.968 -7.212 1.00 0.00 C ATOM 879 CE2 TYR A 61 10.219 -3.790 -5.791 1.00 0.00 C ATOM 880 CZ TYR A 61 9.388 -3.253 -6.752 1.00 0.00 C ATOM 881 OH TYR A 61 9.644 -1.998 -7.254 1.00 0.00 O ATOM 0 H TYR A 61 7.783 -9.258 -4.153 1.00 0.00 H new ATOM 0 HA TYR A 61 8.038 -6.679 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 61 9.525 -7.615 -4.846 1.00 0.00 H new ATOM 0 HB3 TYR A 61 8.207 -7.802 -5.985 1.00 0.00 H new ATOM 0 HD1 TYR A 61 7.196 -5.783 -7.065 1.00 0.00 H new ATOM 0 HD2 TYR A 61 10.611 -5.469 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 61 7.654 -3.546 -7.965 1.00 0.00 H new ATOM 0 HE2 TYR A 61 11.069 -3.228 -5.432 1.00 0.00 H new ATOM 0 HH TYR A 61 10.444 -1.631 -6.824 1.00 0.00 H new ATOM 891 N TRP A 62 6.165 -5.221 -3.850 1.00 0.00 N ATOM 892 CA TRP A 62 5.005 -4.387 -4.143 1.00 0.00 C ATOM 893 C TRP A 62 4.994 -3.965 -5.609 1.00 0.00 C ATOM 894 O TRP A 62 5.863 -3.227 -6.074 1.00 0.00 O ATOM 895 CB TRP A 62 5.000 -3.149 -3.244 1.00 0.00 C ATOM 896 CG TRP A 62 3.656 -2.495 -3.141 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.367 -1.177 -3.351 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.418 -3.130 -2.799 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.025 -0.954 -3.161 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.420 -2.136 -2.823 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.056 -4.440 -2.478 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.087 -2.414 -2.536 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.732 -4.715 -2.193 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.240 -3.706 -2.224 1.00 0.00 C ATOM 0 H TRP A 62 6.818 -4.815 -3.180 1.00 0.00 H new ATOM 0 HA TRP A 62 4.108 -4.974 -3.946 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.336 -3.432 -2.246 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.719 -2.426 -3.629 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.088 -0.421 -3.626 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.555 -0.054 -3.256 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.798 -5.225 -2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.663 -1.637 -2.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.442 -5.725 -1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.267 -3.953 -1.997 1.00 0.00 H new ATOM 915 N PRO A 63 3.988 -4.444 -6.356 1.00 0.00 N ATOM 916 CA PRO A 63 3.840 -4.129 -7.780 1.00 0.00 C ATOM 917 C PRO A 63 3.452 -2.673 -8.014 1.00 0.00 C ATOM 918 O PRO A 63 3.523 -2.174 -9.138 1.00 0.00 O ATOM 919 CB PRO A 63 2.716 -5.063 -8.235 1.00 0.00 C ATOM 920 CG PRO A 63 1.929 -5.337 -7.000 1.00 0.00 C ATOM 921 CD PRO A 63 2.918 -5.330 -5.868 1.00 0.00 C ATOM 0 HA PRO A 63 4.773 -4.265 -8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.099 -4.596 -9.002 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.114 -5.983 -8.663 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.160 -4.579 -6.851 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.420 -6.298 -7.067 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.473 -4.953 -4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.292 -6.331 -5.654 1.00 0.00 H new ATOM 929 N HIS A 64 3.041 -1.996 -6.947 1.00 0.00 N ATOM 930 CA HIS A 64 2.641 -0.596 -7.036 1.00 0.00 C ATOM 931 C HIS A 64 3.665 0.305 -6.353 1.00 0.00 C ATOM 932 O HIS A 64 4.668 -0.170 -5.823 1.00 0.00 O ATOM 933 CB HIS A 64 1.264 -0.395 -6.404 1.00 0.00 C ATOM 934 CG HIS A 64 0.532 0.801 -6.930 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.503 1.137 -8.267 1.00 0.00 N ATOM 936 CD2 HIS A 64 -0.202 1.741 -6.291 1.00 0.00 C ATOM 937 CE1 HIS A 64 -0.216 2.234 -8.427 1.00 0.00 C ATOM 938 NE2 HIS A 64 -0.656 2.620 -7.243 1.00 0.00 N ATOM 0 H HIS A 64 2.976 -2.394 -6.010 1.00 0.00 H new ATOM 0 HA HIS A 64 2.590 -0.324 -8.090 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.660 -1.286 -6.578 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.380 -0.294 -5.325 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -0.395 1.791 -5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.411 2.731 -9.366 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -1.238 3.438 -7.065 1.00 0.00 H new ATOM 946 N GLU A 65 3.403 1.609 -6.369 1.00 0.00 N ATOM 947 CA GLU A 65 4.303 2.576 -5.752 1.00 0.00 C ATOM 948 C GLU A 65 3.931 2.809 -4.290 1.00 0.00 C ATOM 949 O GLU A 65 2.878 2.368 -3.829 1.00 0.00 O ATOM 950 CB GLU A 65 4.265 3.901 -6.516 1.00 0.00 C ATOM 951 CG GLU A 65 2.901 4.569 -6.509 1.00 0.00 C ATOM 952 CD GLU A 65 2.759 5.619 -7.594 1.00 0.00 C ATOM 953 OE1 GLU A 65 2.972 5.282 -8.778 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.435 6.778 -7.259 1.00 0.00 O ATOM 0 H GLU A 65 2.576 2.019 -6.802 1.00 0.00 H new ATOM 0 HA GLU A 65 5.314 2.170 -5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 65 4.996 4.582 -6.081 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.568 3.724 -7.548 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.129 3.811 -6.639 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.732 5.032 -5.537 1.00 0.00 H new ATOM 961 N ILE A 66 4.804 3.503 -3.568 1.00 0.00 N ATOM 962 CA ILE A 66 4.568 3.794 -2.159 1.00 0.00 C ATOM 963 C ILE A 66 4.045 5.215 -1.972 1.00 0.00 C ATOM 964 O ILE A 66 4.639 6.188 -2.437 1.00 0.00 O ATOM 965 CB ILE A 66 5.851 3.617 -1.325 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.434 2.219 -1.538 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.561 3.858 0.149 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.453 1.105 -1.250 1.00 0.00 C ATOM 0 H ILE A 66 5.680 3.874 -3.935 1.00 0.00 H new ATOM 0 HA ILE A 66 3.818 3.084 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 66 6.587 4.351 -1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.779 2.131 -2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.308 2.097 -0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.477 3.729 0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.186 4.872 0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.812 3.145 0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.935 0.142 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.127 1.167 -0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.590 1.201 -1.908 1.00 0.00 H new ATOM 980 N PRO A 67 2.908 5.339 -1.273 1.00 0.00 N ATOM 981 CA PRO A 67 2.280 6.636 -1.005 1.00 0.00 C ATOM 982 C PRO A 67 3.089 7.481 -0.026 1.00 0.00 C ATOM 983 O PRO A 67 4.091 7.023 0.524 1.00 0.00 O ATOM 984 CB PRO A 67 0.929 6.258 -0.395 1.00 0.00 C ATOM 985 CG PRO A 67 1.145 4.909 0.199 1.00 0.00 C ATOM 986 CD PRO A 67 2.146 4.222 -0.688 1.00 0.00 C ATOM 0 HA PRO A 67 2.200 7.244 -1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.621 6.979 0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.145 6.236 -1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.518 4.987 1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.212 4.348 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.790 3.550 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.657 3.623 -1.456 1.00 0.00 H new ATOM 994 N LYS A 68 2.649 8.716 0.187 1.00 0.00 N ATOM 995 CA LYS A 68 3.330 9.624 1.101 1.00 0.00 C ATOM 996 C LYS A 68 2.643 9.643 2.463 1.00 0.00 C ATOM 997 O LYS A 68 1.444 9.384 2.568 1.00 0.00 O ATOM 998 CB LYS A 68 3.365 11.038 0.517 1.00 0.00 C ATOM 999 CG LYS A 68 4.193 12.014 1.334 1.00 0.00 C ATOM 1000 CD LYS A 68 5.678 11.710 1.228 1.00 0.00 C ATOM 1001 CE LYS A 68 6.248 12.174 -0.104 1.00 0.00 C ATOM 1002 NZ LYS A 68 6.521 13.638 -0.110 1.00 0.00 N ATOM 0 H LYS A 68 1.823 9.111 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 68 4.351 9.266 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.766 10.994 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.345 11.415 0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.003 13.031 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.885 11.968 2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.210 12.200 2.043 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.840 10.638 1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.170 11.632 -0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 68 5.547 11.932 -0.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 6.908 13.915 -1.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 5.637 14.157 0.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.209 13.866 0.636 1.00 0.00 H new