USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 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= -2.73 K(o=-3.2,f=-13!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -0.521 F(o=-4.7,f=-3.2) USER MOD Set 2.1: A 31 CYS SG : rot 107:sc= 0.403 USER MOD Set 2.2: A 34 CYS SG : rot -45:sc= -1.87 USER MOD Set 2.3: A 55 CYS SG : rot 153:sc= 0.961 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -1.56 F(o=-6,f=-4) USER MOD Set 2.5: A 58 CYS SG : rot -48:sc= -1.97 USER MOD Set 3.1: A 18 CYS SG : rot 140:sc= 0.986 USER MOD Set 3.2: A 21 CYS SG : rot -41:sc= -0.853 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -2.61! C(o=-4.3!,f=-14!) USER MOD Set 3.4: A 42 CYS SG : rot 153:sc= -1.78! USER MOD Single : A 19 ASN : amide:sc= -0.632 K(o=-0.63,f=-2.1) USER MOD Single : A 22 HIS : no HD1:sc= -0.315 X(o=-0.31,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -125:sc= -2.09! (180deg=-2.58) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.0574 (180deg=-0.375) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -1.46! X(o=-1.5!,f=-1.3) USER MOD Single : A 59 ASN :FLIP amide:sc= -0.768 F(o=-1.4,f=-0.77) 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 -11.670 -5.018 1.422 1.00 0.00 N ATOM 215 CA ILE A 17 -11.326 -4.607 2.778 1.00 0.00 C ATOM 216 C ILE A 17 -9.824 -4.390 2.922 1.00 0.00 C ATOM 217 O ILE A 17 -9.021 -5.095 2.310 1.00 0.00 O ATOM 218 CB ILE A 17 -11.785 -5.648 3.815 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.305 -5.598 3.982 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.092 -5.409 5.148 1.00 0.00 C ATOM 221 CD1 ILE A 17 -13.833 -4.216 4.298 1.00 0.00 C ATOM 0 HA ILE A 17 -11.846 -3.667 2.964 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.510 -6.640 3.458 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.775 -5.957 3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.597 -6.281 4.780 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.427 -6.153 5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.013 -5.491 5.017 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.339 -4.412 5.513 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.917 -4.256 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.391 -3.862 5.229 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.572 -3.533 3.490 1.00 0.00 H new ATOM 233 N CYS A 18 -9.449 -3.409 3.737 1.00 0.00 N ATOM 234 CA CYS A 18 -8.043 -3.099 3.965 1.00 0.00 C ATOM 235 C CYS A 18 -7.302 -4.310 4.524 1.00 0.00 C ATOM 236 O CYS A 18 -7.918 -5.300 4.918 1.00 0.00 O ATOM 237 CB CYS A 18 -7.909 -1.916 4.926 1.00 0.00 C ATOM 238 SG CYS A 18 -6.256 -1.150 4.936 1.00 0.00 S ATOM 0 H CYS A 18 -10.100 -2.815 4.251 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.596 -2.833 3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.647 -1.159 4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.148 -2.252 5.935 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.377 0.142 5.013 1.00 0.00 H new ATOM 243 N ASN A 19 -5.976 -4.223 4.556 1.00 0.00 N ATOM 244 CA ASN A 19 -5.151 -5.311 5.067 1.00 0.00 C ATOM 245 C ASN A 19 -4.398 -4.880 6.322 1.00 0.00 C ATOM 246 O ASN A 19 -3.993 -5.714 7.133 1.00 0.00 O ATOM 247 CB ASN A 19 -4.159 -5.773 3.997 1.00 0.00 C ATOM 248 CG ASN A 19 -3.379 -7.002 4.423 1.00 0.00 C ATOM 249 OD1 ASN A 19 -2.577 -6.950 5.356 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.612 -8.116 3.739 1.00 0.00 N ATOM 0 H ASN A 19 -5.450 -3.410 4.234 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.808 -6.141 5.326 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.698 -5.990 3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.464 -4.963 3.776 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.117 -8.975 3.980 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.286 -8.113 2.973 1.00 0.00 H new ATOM 257 N ILE A 20 -4.214 -3.573 6.475 1.00 0.00 N ATOM 258 CA ILE A 20 -3.512 -3.031 7.632 1.00 0.00 C ATOM 259 C ILE A 20 -4.455 -2.861 8.818 1.00 0.00 C ATOM 260 O ILE A 20 -4.165 -3.314 9.926 1.00 0.00 O ATOM 261 CB ILE A 20 -2.860 -1.673 7.310 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.829 -1.830 6.191 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.213 -1.087 8.556 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.756 -2.852 6.497 1.00 0.00 C ATOM 0 H ILE A 20 -4.541 -2.870 5.812 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.732 -3.747 7.891 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.635 -0.986 6.970 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.342 -2.117 5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.358 -0.865 6.004 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.757 -0.128 8.312 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.971 -0.943 9.326 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.447 -1.770 8.924 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.060 -2.910 5.660 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.217 -2.556 7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.217 -3.827 6.655 1.00 0.00 H new ATOM 276 N CYS A 21 -5.586 -2.208 8.578 1.00 0.00 N ATOM 277 CA CYS A 21 -6.575 -1.978 9.625 1.00 0.00 C ATOM 278 C CYS A 21 -7.822 -2.826 9.391 1.00 0.00 C ATOM 279 O CYS A 21 -8.671 -2.958 10.273 1.00 0.00 O ATOM 280 CB CYS A 21 -6.955 -0.498 9.681 1.00 0.00 C ATOM 281 SG CYS A 21 -7.766 0.120 8.172 1.00 0.00 S ATOM 0 H CYS A 21 -5.841 -1.828 7.667 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.133 -2.269 10.578 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.620 -0.337 10.530 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.056 0.090 9.864 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.171 -0.374 7.127 1.00 0.00 H new ATOM 286 N HIS A 22 -7.925 -3.400 8.196 1.00 0.00 N ATOM 287 CA HIS A 22 -9.067 -4.236 7.846 1.00 0.00 C ATOM 288 C HIS A 22 -10.338 -3.400 7.731 1.00 0.00 C ATOM 289 O HIS A 22 -11.446 -3.909 7.899 1.00 0.00 O ATOM 290 CB HIS A 22 -9.260 -5.336 8.890 1.00 0.00 C ATOM 291 CG HIS A 22 -9.770 -6.623 8.318 1.00 0.00 C ATOM 292 ND1 HIS A 22 -10.836 -7.315 8.853 1.00 0.00 N ATOM 293 CD2 HIS A 22 -9.355 -7.343 7.249 1.00 0.00 C ATOM 294 CE1 HIS A 22 -11.053 -8.405 8.139 1.00 0.00 C ATOM 295 NE2 HIS A 22 -10.168 -8.445 7.160 1.00 0.00 N ATOM 0 H HIS A 22 -7.232 -3.301 7.455 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.866 -4.695 6.878 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.309 -5.522 9.390 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.957 -4.985 9.651 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.536 -7.096 6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.823 -9.139 8.325 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.100 -9.176 6.452 1.00 0.00 H new ATOM 303 N SER A 23 -10.170 -2.113 7.443 1.00 0.00 N ATOM 304 CA SER A 23 -11.302 -1.205 7.310 1.00 0.00 C ATOM 305 C SER A 23 -11.637 -0.965 5.841 1.00 0.00 C ATOM 306 O SER A 23 -10.807 -1.187 4.959 1.00 0.00 O ATOM 307 CB SER A 23 -10.999 0.127 7.999 1.00 0.00 C ATOM 308 OG SER A 23 -12.191 0.759 8.435 1.00 0.00 O ATOM 0 H SER A 23 -9.260 -1.676 7.297 1.00 0.00 H new ATOM 0 HA SER A 23 -12.164 -1.667 7.791 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.341 -0.042 8.851 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.467 0.783 7.311 1.00 0.00 H new ATOM 0 HG SER A 23 -11.970 1.607 8.873 1.00 0.00 H new ATOM 314 N LEU A 24 -12.859 -0.512 5.586 1.00 0.00 N ATOM 315 CA LEU A 24 -13.306 -0.242 4.223 1.00 0.00 C ATOM 316 C LEU A 24 -12.512 0.906 3.607 1.00 0.00 C ATOM 317 O LEU A 24 -12.382 1.975 4.204 1.00 0.00 O ATOM 318 CB LEU A 24 -14.799 0.092 4.212 1.00 0.00 C ATOM 319 CG LEU A 24 -15.581 -0.374 2.984 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.114 0.366 1.740 1.00 0.00 C ATOM 321 CD2 LEU A 24 -15.436 -1.878 2.798 1.00 0.00 C ATOM 0 H LEU A 24 -13.558 -0.324 6.304 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.136 -1.138 3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.256 -0.349 5.098 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -14.910 1.173 4.300 1.00 0.00 H new ATOM 0 HG LEU A 24 -16.635 -0.147 3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.682 0.021 0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.271 1.436 1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.054 0.172 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.999 -2.192 1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.384 -2.128 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -15.821 -2.392 3.679 1.00 0.00 H new ATOM 333 N LEU A 25 -11.985 0.677 2.410 1.00 0.00 N ATOM 334 CA LEU A 25 -11.205 1.693 1.711 1.00 0.00 C ATOM 335 C LEU A 25 -11.834 2.030 0.363 1.00 0.00 C ATOM 336 O LEU A 25 -12.672 1.285 -0.146 1.00 0.00 O ATOM 337 CB LEU A 25 -9.768 1.211 1.509 1.00 0.00 C ATOM 338 CG LEU A 25 -9.602 -0.244 1.070 1.00 0.00 C ATOM 339 CD1 LEU A 25 -9.844 -0.381 -0.425 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.218 -0.758 1.438 1.00 0.00 C ATOM 0 H LEU A 25 -12.083 -0.203 1.903 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.197 2.595 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.293 1.850 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.224 1.352 2.443 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.343 -0.848 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.721 -1.423 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.857 -0.054 -0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.128 0.236 -0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.118 -1.795 1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.461 -0.151 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.082 -0.697 2.518 1.00 0.00 H new ATOM 352 N ILE A 26 -11.424 3.156 -0.211 1.00 0.00 N ATOM 353 CA ILE A 26 -11.945 3.590 -1.501 1.00 0.00 C ATOM 354 C ILE A 26 -10.920 4.433 -2.253 1.00 0.00 C ATOM 355 O ILE A 26 -10.529 5.506 -1.793 1.00 0.00 O ATOM 356 CB ILE A 26 -13.243 4.402 -1.340 1.00 0.00 C ATOM 357 CG1 ILE A 26 -13.131 5.353 -0.146 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.434 3.470 -1.172 1.00 0.00 C ATOM 359 CD1 ILE A 26 -14.186 6.437 -0.135 1.00 0.00 C ATOM 0 H ILE A 26 -10.732 3.784 0.197 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.160 2.688 -2.074 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.396 4.996 -2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.205 4.776 0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -12.145 5.817 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -15.344 4.059 -1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -14.522 2.830 -2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.290 2.852 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -14.045 7.073 0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.099 7.039 -1.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.175 5.981 -0.096 1.00 0.00 H new ATOM 371 N GLN A 27 -10.492 3.942 -3.411 1.00 0.00 N ATOM 372 CA GLN A 27 -9.514 4.651 -4.226 1.00 0.00 C ATOM 373 C GLN A 27 -8.140 4.637 -3.564 1.00 0.00 C ATOM 374 O GLN A 27 -7.522 5.683 -3.369 1.00 0.00 O ATOM 375 CB GLN A 27 -9.965 6.094 -4.461 1.00 0.00 C ATOM 376 CG GLN A 27 -9.395 6.711 -5.729 1.00 0.00 C ATOM 377 CD GLN A 27 -10.277 7.809 -6.290 1.00 0.00 C ATOM 378 OE1 GLN A 27 -10.826 8.621 -5.546 1.00 0.00 O ATOM 379 NE2 GLN A 27 -10.417 7.839 -7.610 1.00 0.00 N ATOM 0 H GLN A 27 -10.807 3.056 -3.806 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.440 4.140 -5.186 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.054 6.122 -4.511 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.669 6.702 -3.606 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.406 7.117 -5.518 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.267 5.933 -6.481 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.943 7.146 -8.189 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.998 8.555 -8.045 1.00 0.00 H new ATOM 388 N GLY A 28 -7.667 3.443 -3.219 1.00 0.00 N ATOM 389 CA GLY A 28 -6.369 3.315 -2.582 1.00 0.00 C ATOM 390 C GLY A 28 -5.430 2.410 -3.355 1.00 0.00 C ATOM 391 O GLY A 28 -5.531 2.299 -4.576 1.00 0.00 O ATOM 0 H GLY A 28 -8.159 2.562 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.918 4.302 -2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.500 2.922 -1.574 1.00 0.00 H new ATOM 395 N GLN A 29 -4.514 1.763 -2.642 1.00 0.00 N ATOM 396 CA GLN A 29 -3.552 0.865 -3.270 1.00 0.00 C ATOM 397 C GLN A 29 -4.109 -0.551 -3.362 1.00 0.00 C ATOM 398 O GLN A 29 -4.928 -0.962 -2.540 1.00 0.00 O ATOM 399 CB GLN A 29 -2.240 0.860 -2.484 1.00 0.00 C ATOM 400 CG GLN A 29 -1.815 2.237 -1.999 1.00 0.00 C ATOM 401 CD GLN A 29 -1.876 3.285 -3.092 1.00 0.00 C ATOM 402 OE1 GLN A 29 -2.947 3.583 -3.623 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.725 3.851 -3.436 1.00 0.00 N ATOM 0 H GLN A 29 -4.418 1.844 -1.630 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.361 1.226 -4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.344 0.197 -1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.451 0.446 -3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.458 2.541 -1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.799 2.183 -1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.139 3.574 -2.970 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.705 4.563 -4.166 1.00 0.00 H new ATOM 412 N SER A 30 -3.660 -1.294 -4.369 1.00 0.00 N ATOM 413 CA SER A 30 -4.117 -2.664 -4.572 1.00 0.00 C ATOM 414 C SER A 30 -2.955 -3.572 -4.964 1.00 0.00 C ATOM 415 O SER A 30 -1.908 -3.102 -5.410 1.00 0.00 O ATOM 416 CB SER A 30 -5.201 -2.708 -5.650 1.00 0.00 C ATOM 417 OG SER A 30 -4.650 -2.485 -6.937 1.00 0.00 O ATOM 0 H SER A 30 -2.980 -0.970 -5.057 1.00 0.00 H new ATOM 0 HA SER A 30 -4.535 -3.025 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.701 -3.676 -5.628 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.959 -1.953 -5.439 1.00 0.00 H new ATOM 0 HG SER A 30 -5.363 -2.520 -7.609 1.00 0.00 H new ATOM 423 N CYS A 31 -3.149 -4.875 -4.796 1.00 0.00 N ATOM 424 CA CYS A 31 -2.119 -5.851 -5.131 1.00 0.00 C ATOM 425 C CYS A 31 -2.572 -6.748 -6.280 1.00 0.00 C ATOM 426 O CYS A 31 -3.670 -7.303 -6.250 1.00 0.00 O ATOM 427 CB CYS A 31 -1.777 -6.704 -3.908 1.00 0.00 C ATOM 428 SG CYS A 31 -0.285 -7.729 -4.110 1.00 0.00 S ATOM 0 H CYS A 31 -4.010 -5.280 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.228 -5.308 -5.447 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.641 -6.049 -3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.623 -7.353 -3.683 1.00 0.00 H new ATOM 0 HG CYS A 31 0.684 -7.228 -3.403 1.00 0.00 H new ATOM 433 N GLU A 32 -1.719 -6.883 -7.290 1.00 0.00 N ATOM 434 CA GLU A 32 -2.033 -7.711 -8.449 1.00 0.00 C ATOM 435 C GLU A 32 -1.441 -9.109 -8.294 1.00 0.00 C ATOM 436 O GLU A 32 -1.704 -10.001 -9.102 1.00 0.00 O ATOM 437 CB GLU A 32 -1.503 -7.060 -9.728 1.00 0.00 C ATOM 438 CG GLU A 32 0.013 -6.969 -9.782 1.00 0.00 C ATOM 439 CD GLU A 32 0.651 -8.212 -10.370 1.00 0.00 C ATOM 440 OE1 GLU A 32 0.048 -8.812 -11.284 1.00 0.00 O ATOM 441 OE2 GLU A 32 1.752 -8.586 -9.915 1.00 0.00 O ATOM 0 H GLU A 32 -0.806 -6.430 -7.330 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.117 -7.799 -8.518 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.855 -7.629 -10.588 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.922 -6.058 -9.816 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.300 -6.102 -10.377 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.400 -6.808 -8.776 1.00 0.00 H new ATOM 448 N THR A 33 -0.638 -9.294 -7.251 1.00 0.00 N ATOM 449 CA THR A 33 -0.007 -10.581 -6.990 1.00 0.00 C ATOM 450 C THR A 33 -0.990 -11.557 -6.354 1.00 0.00 C ATOM 451 O THR A 33 -1.159 -12.681 -6.828 1.00 0.00 O ATOM 452 CB THR A 33 1.218 -10.430 -6.068 1.00 0.00 C ATOM 453 OG1 THR A 33 2.231 -9.657 -6.721 1.00 0.00 O ATOM 454 CG2 THR A 33 1.779 -11.792 -5.686 1.00 0.00 C ATOM 0 H THR A 33 -0.409 -8.567 -6.573 1.00 0.00 H new ATOM 0 HA THR A 33 0.319 -10.974 -7.953 1.00 0.00 H new ATOM 0 HB THR A 33 0.900 -9.918 -5.160 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.005 -9.564 -6.127 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.643 -11.660 -5.035 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.015 -12.367 -5.163 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.082 -12.326 -6.587 1.00 0.00 H new ATOM 462 N CYS A 34 -1.638 -11.121 -5.279 1.00 0.00 N ATOM 463 CA CYS A 34 -2.605 -11.956 -4.578 1.00 0.00 C ATOM 464 C CYS A 34 -4.019 -11.404 -4.741 1.00 0.00 C ATOM 465 O CYS A 34 -4.952 -12.143 -5.052 1.00 0.00 O ATOM 466 CB CYS A 34 -2.250 -12.046 -3.092 1.00 0.00 C ATOM 467 SG CYS A 34 -2.157 -10.433 -2.250 1.00 0.00 S ATOM 0 H CYS A 34 -1.511 -10.193 -4.874 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.570 -12.954 -5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.993 -12.664 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.291 -12.553 -2.989 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.490 -9.596 -2.988 1.00 0.00 H new ATOM 472 N GLY A 35 -4.168 -10.100 -4.530 1.00 0.00 N ATOM 473 CA GLY A 35 -5.470 -9.472 -4.659 1.00 0.00 C ATOM 474 C GLY A 35 -5.946 -8.852 -3.360 1.00 0.00 C ATOM 475 O GLY A 35 -6.918 -9.316 -2.763 1.00 0.00 O ATOM 0 H GLY A 35 -3.411 -9.467 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.424 -8.703 -5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.196 -10.214 -4.992 1.00 0.00 H new ATOM 479 N ILE A 36 -5.259 -7.803 -2.920 1.00 0.00 N ATOM 480 CA ILE A 36 -5.617 -7.120 -1.683 1.00 0.00 C ATOM 481 C ILE A 36 -5.423 -5.613 -1.812 1.00 0.00 C ATOM 482 O ILE A 36 -4.540 -5.150 -2.534 1.00 0.00 O ATOM 483 CB ILE A 36 -4.783 -7.634 -0.495 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.305 -7.296 -0.696 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.971 -9.134 -0.326 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.903 -5.964 -0.101 1.00 0.00 C ATOM 0 H ILE A 36 -4.451 -7.408 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.669 -7.334 -1.497 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.128 -7.139 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.697 -8.083 -0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.084 -7.289 -1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.375 -9.483 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.023 -9.350 -0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.649 -9.645 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.842 -5.790 -0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.485 -5.168 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.092 -5.973 0.972 1.00 0.00 H new ATOM 498 N ARG A 37 -6.253 -4.853 -1.105 1.00 0.00 N ATOM 499 CA ARG A 37 -6.173 -3.397 -1.139 1.00 0.00 C ATOM 500 C ARG A 37 -5.819 -2.840 0.237 1.00 0.00 C ATOM 501 O ARG A 37 -6.095 -3.465 1.260 1.00 0.00 O ATOM 502 CB ARG A 37 -7.499 -2.803 -1.616 1.00 0.00 C ATOM 503 CG ARG A 37 -7.860 -3.186 -3.042 1.00 0.00 C ATOM 504 CD ARG A 37 -8.874 -2.222 -3.638 1.00 0.00 C ATOM 505 NE ARG A 37 -8.807 -2.189 -5.096 1.00 0.00 N ATOM 506 CZ ARG A 37 -9.363 -3.107 -5.879 1.00 0.00 C ATOM 507 NH1 ARG A 37 -10.026 -4.124 -5.346 1.00 0.00 N ATOM 508 NH2 ARG A 37 -9.258 -3.008 -7.198 1.00 0.00 N ATOM 0 H ARG A 37 -6.989 -5.221 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.385 -3.118 -1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.295 -3.131 -0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.448 -1.717 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.960 -3.195 -3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.266 -4.198 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.877 -2.514 -3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.697 -1.221 -3.244 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.306 -1.419 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -10.110 -4.203 -4.333 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.452 -4.827 -5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.750 -2.226 -7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.685 -3.714 -7.798 1.00 0.00 H new ATOM 522 N MET A 38 -5.206 -1.661 0.252 1.00 0.00 N ATOM 523 CA MET A 38 -4.815 -1.019 1.502 1.00 0.00 C ATOM 524 C MET A 38 -4.946 0.497 1.399 1.00 0.00 C ATOM 525 O MET A 38 -4.767 1.074 0.326 1.00 0.00 O ATOM 526 CB MET A 38 -3.377 -1.395 1.865 1.00 0.00 C ATOM 527 CG MET A 38 -3.178 -2.885 2.095 1.00 0.00 C ATOM 528 SD MET A 38 -1.531 -3.446 1.623 1.00 0.00 S ATOM 529 CE MET A 38 -0.521 -2.579 2.822 1.00 0.00 C ATOM 0 H MET A 38 -4.969 -1.131 -0.587 1.00 0.00 H new ATOM 0 HA MET A 38 -5.484 -1.371 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.712 -1.067 1.066 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.085 -0.854 2.765 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.347 -3.112 3.148 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.924 -3.440 1.525 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.238 -1.994 2.303 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.150 -1.914 3.414 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.036 -3.301 3.479 1.00 0.00 H new ATOM 539 N HIS A 39 -5.260 1.137 2.521 1.00 0.00 N ATOM 540 CA HIS A 39 -5.415 2.587 2.556 1.00 0.00 C ATOM 541 C HIS A 39 -4.097 3.282 2.227 1.00 0.00 C ATOM 542 O HIS A 39 -3.039 2.652 2.206 1.00 0.00 O ATOM 543 CB HIS A 39 -5.912 3.035 3.931 1.00 0.00 C ATOM 544 CG HIS A 39 -7.359 2.729 4.173 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.785 1.660 4.932 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.479 3.362 3.753 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.106 1.646 4.967 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.551 2.669 4.260 1.00 0.00 N ATOM 0 H HIS A 39 -5.412 0.675 3.417 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.151 2.867 1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.313 2.549 4.701 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.754 4.109 4.034 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.522 4.247 3.135 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.717 0.922 5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.532 2.906 4.114 1.00 0.00 H new ATOM 556 N LEU A 40 -4.168 4.584 1.971 1.00 0.00 N ATOM 557 CA LEU A 40 -2.981 5.365 1.643 1.00 0.00 C ATOM 558 C LEU A 40 -2.009 5.399 2.818 1.00 0.00 C ATOM 559 O LEU A 40 -0.849 5.002 2.708 1.00 0.00 O ATOM 560 CB LEU A 40 -3.376 6.790 1.252 1.00 0.00 C ATOM 561 CG LEU A 40 -3.602 7.038 -0.240 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.286 6.971 -0.998 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.596 6.032 -0.803 1.00 0.00 C ATOM 0 H LEU A 40 -5.035 5.121 1.984 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.484 4.887 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.289 7.052 1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.598 7.470 1.599 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.018 8.038 -0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.467 7.150 -2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.605 7.730 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.841 5.985 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.745 6.223 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.208 5.022 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.547 6.129 -0.280 1.00 0.00 H new ATOM 575 N PRO A 41 -2.493 5.882 3.973 1.00 0.00 N ATOM 576 CA PRO A 41 -1.684 5.976 5.192 1.00 0.00 C ATOM 577 C PRO A 41 -1.366 4.607 5.784 1.00 0.00 C ATOM 578 O PRO A 41 -0.535 4.487 6.684 1.00 0.00 O ATOM 579 CB PRO A 41 -2.573 6.778 6.145 1.00 0.00 C ATOM 580 CG PRO A 41 -3.962 6.528 5.669 1.00 0.00 C ATOM 581 CD PRO A 41 -3.866 6.372 4.176 1.00 0.00 C ATOM 0 HA PRO A 41 -0.714 6.436 5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.443 6.451 7.177 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.329 7.840 6.114 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.377 5.631 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.620 7.356 5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.605 5.666 3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.036 7.318 3.661 1.00 0.00 H new ATOM 589 N CYS A 42 -2.033 3.578 5.274 1.00 0.00 N ATOM 590 CA CYS A 42 -1.822 2.217 5.752 1.00 0.00 C ATOM 591 C CYS A 42 -0.701 1.534 4.973 1.00 0.00 C ATOM 592 O CYS A 42 0.090 0.778 5.536 1.00 0.00 O ATOM 593 CB CYS A 42 -3.113 1.404 5.627 1.00 0.00 C ATOM 594 SG CYS A 42 -4.348 1.769 6.915 1.00 0.00 S ATOM 0 H CYS A 42 -2.725 3.661 4.529 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.533 2.268 6.802 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.556 1.594 4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.867 0.343 5.665 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.539 1.522 6.456 1.00 0.00 H new ATOM 599 N VAL A 43 -0.641 1.807 3.673 1.00 0.00 N ATOM 600 CA VAL A 43 0.383 1.221 2.816 1.00 0.00 C ATOM 601 C VAL A 43 1.767 1.755 3.169 1.00 0.00 C ATOM 602 O VAL A 43 2.730 0.996 3.268 1.00 0.00 O ATOM 603 CB VAL A 43 0.100 1.503 1.329 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.171 0.874 0.452 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.282 0.995 0.945 1.00 0.00 C ATOM 0 H VAL A 43 -1.289 2.430 3.191 1.00 0.00 H new ATOM 0 HA VAL A 43 0.358 0.144 2.985 1.00 0.00 H new ATOM 0 HB VAL A 43 0.123 2.581 1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.954 1.084 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.144 1.290 0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.184 -0.204 0.610 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.466 1.202 -0.109 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.336 -0.080 1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.036 1.498 1.551 1.00 0.00 H new ATOM 615 N ALA A 44 1.858 3.068 3.357 1.00 0.00 N ATOM 616 CA ALA A 44 3.123 3.705 3.701 1.00 0.00 C ATOM 617 C ALA A 44 3.631 3.220 5.055 1.00 0.00 C ATOM 618 O ALA A 44 4.769 2.767 5.177 1.00 0.00 O ATOM 619 CB ALA A 44 2.968 5.218 3.704 1.00 0.00 C ATOM 0 H ALA A 44 1.070 3.711 3.277 1.00 0.00 H new ATOM 0 HA ALA A 44 3.859 3.428 2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.920 5.681 3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.658 5.554 2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.214 5.505 4.437 1.00 0.00 H new ATOM 625 N LYS A 45 2.780 3.319 6.070 1.00 0.00 N ATOM 626 CA LYS A 45 3.142 2.890 7.416 1.00 0.00 C ATOM 627 C LYS A 45 3.737 1.486 7.399 1.00 0.00 C ATOM 628 O LYS A 45 4.510 1.117 8.283 1.00 0.00 O ATOM 629 CB LYS A 45 1.915 2.924 8.331 1.00 0.00 C ATOM 630 CG LYS A 45 1.481 4.328 8.713 1.00 0.00 C ATOM 631 CD LYS A 45 2.390 4.924 9.775 1.00 0.00 C ATOM 632 CE LYS A 45 2.114 4.326 11.146 1.00 0.00 C ATOM 633 NZ LYS A 45 0.760 4.689 11.647 1.00 0.00 N ATOM 0 H LYS A 45 1.835 3.693 5.986 1.00 0.00 H new ATOM 0 HA LYS A 45 3.894 3.579 7.800 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.087 2.419 7.833 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.133 2.360 9.238 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.487 4.965 7.828 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.456 4.305 9.082 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.431 4.749 9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.247 6.004 9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.203 3.241 11.093 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.868 4.674 11.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.728 4.567 12.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.556 5.681 11.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.049 4.073 11.204 1.00 0.00 H new ATOM 647 N TYR A 46 3.373 0.707 6.386 1.00 0.00 N ATOM 648 CA TYR A 46 3.871 -0.657 6.254 1.00 0.00 C ATOM 649 C TYR A 46 5.088 -0.707 5.336 1.00 0.00 C ATOM 650 O TYR A 46 5.885 -1.644 5.392 1.00 0.00 O ATOM 651 CB TYR A 46 2.772 -1.573 5.713 1.00 0.00 C ATOM 652 CG TYR A 46 2.990 -3.035 6.032 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.809 -3.520 7.321 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.377 -3.932 5.043 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.008 -4.855 7.617 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.577 -5.268 5.329 1.00 0.00 C ATOM 657 CZ TYR A 46 3.392 -5.725 6.618 1.00 0.00 C ATOM 658 OH TYR A 46 3.590 -7.055 6.908 1.00 0.00 O ATOM 0 H TYR A 46 2.735 0.997 5.645 1.00 0.00 H new ATOM 0 HA TYR A 46 4.171 -1.004 7.243 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.813 -1.259 6.126 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.709 -1.451 4.632 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.507 -2.842 8.106 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.524 -3.578 4.033 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.864 -5.215 8.625 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.877 -5.952 4.548 1.00 0.00 H new ATOM 0 HH TYR A 46 3.856 -7.531 6.094 1.00 0.00 H new ATOM 668 N PHE A 47 5.225 0.309 4.491 1.00 0.00 N ATOM 669 CA PHE A 47 6.344 0.383 3.559 1.00 0.00 C ATOM 670 C PHE A 47 7.134 1.673 3.759 1.00 0.00 C ATOM 671 O PHE A 47 7.677 2.234 2.807 1.00 0.00 O ATOM 672 CB PHE A 47 5.841 0.298 2.116 1.00 0.00 C ATOM 673 CG PHE A 47 5.062 -0.953 1.826 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.489 -2.178 2.311 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.904 -0.903 1.067 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.774 -3.331 2.045 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.185 -2.052 0.798 1.00 0.00 C ATOM 678 CZ PHE A 47 3.622 -3.268 1.287 1.00 0.00 C ATOM 0 H PHE A 47 4.575 1.093 4.432 1.00 0.00 H new ATOM 0 HA PHE A 47 7.005 -0.461 3.756 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.213 1.164 1.907 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.693 0.351 1.439 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.390 -2.233 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.559 0.045 0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.116 -4.280 2.430 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.283 -2.000 0.206 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.063 -4.168 1.077 1.00 0.00 H new ATOM 688 N GLN A 48 7.193 2.137 5.003 1.00 0.00 N ATOM 689 CA GLN A 48 7.915 3.362 5.328 1.00 0.00 C ATOM 690 C GLN A 48 9.162 3.056 6.151 1.00 0.00 C ATOM 691 O GLN A 48 10.226 3.630 5.920 1.00 0.00 O ATOM 692 CB GLN A 48 7.007 4.326 6.094 1.00 0.00 C ATOM 693 CG GLN A 48 7.754 5.215 7.074 1.00 0.00 C ATOM 694 CD GLN A 48 8.658 6.216 6.383 1.00 0.00 C ATOM 695 OE1 GLN A 48 8.188 7.173 5.766 1.00 0.00 O ATOM 696 NE2 GLN A 48 9.965 6.001 6.481 1.00 0.00 N ATOM 0 H GLN A 48 6.750 1.684 5.802 1.00 0.00 H new ATOM 0 HA GLN A 48 8.224 3.831 4.394 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.473 4.954 5.381 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.256 3.751 6.637 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.035 5.749 7.695 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.351 4.593 7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.312 5.196 7.002 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.622 6.641 6.035 1.00 0.00 H new ATOM 755 N PRO A 53 9.519 -2.845 -0.044 1.00 0.00 N ATOM 756 CA PRO A 53 8.086 -2.990 0.228 1.00 0.00 C ATOM 757 C PRO A 53 7.553 -4.357 -0.188 1.00 0.00 C ATOM 758 O PRO A 53 7.414 -4.643 -1.377 1.00 0.00 O ATOM 759 CB PRO A 53 7.450 -1.887 -0.620 1.00 0.00 C ATOM 760 CG PRO A 53 8.421 -1.650 -1.725 1.00 0.00 C ATOM 761 CD PRO A 53 9.784 -1.893 -1.137 1.00 0.00 C ATOM 0 HA PRO A 53 7.863 -2.910 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.478 -2.195 -1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.288 -0.982 -0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.231 -2.322 -2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.337 -0.633 -2.107 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.471 -2.308 -1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.232 -0.971 -0.767 1.00 0.00 H new ATOM 769 N ARG A 54 7.255 -5.196 0.799 1.00 0.00 N ATOM 770 CA ARG A 54 6.738 -6.533 0.534 1.00 0.00 C ATOM 771 C ARG A 54 5.284 -6.652 0.981 1.00 0.00 C ATOM 772 O ARG A 54 4.965 -6.451 2.154 1.00 0.00 O ATOM 773 CB ARG A 54 7.589 -7.584 1.249 1.00 0.00 C ATOM 774 CG ARG A 54 9.051 -7.569 0.832 1.00 0.00 C ATOM 775 CD ARG A 54 9.719 -8.909 1.098 1.00 0.00 C ATOM 776 NE ARG A 54 11.133 -8.897 0.732 1.00 0.00 N ATOM 777 CZ ARG A 54 12.029 -9.742 1.233 1.00 0.00 C ATOM 778 NH1 ARG A 54 11.658 -10.660 2.114 1.00 0.00 N ATOM 779 NH2 ARG A 54 13.297 -9.669 0.851 1.00 0.00 N ATOM 0 H ARG A 54 7.363 -4.974 1.789 1.00 0.00 H new ATOM 0 HA ARG A 54 6.786 -6.707 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.525 -7.421 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.173 -8.572 1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.126 -7.328 -0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.578 -6.784 1.375 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.620 -9.160 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.205 -9.688 0.535 1.00 0.00 H new ATOM 0 HE ARG A 54 11.450 -8.203 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.683 -10.719 2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.347 -11.307 2.497 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.585 -8.964 0.172 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.984 -10.318 1.236 1.00 0.00 H new ATOM 793 N CYS A 55 4.405 -6.978 0.039 1.00 0.00 N ATOM 794 CA CYS A 55 2.985 -7.122 0.335 1.00 0.00 C ATOM 795 C CYS A 55 2.774 -7.935 1.609 1.00 0.00 C ATOM 796 O CYS A 55 3.339 -9.015 1.787 1.00 0.00 O ATOM 797 CB CYS A 55 2.264 -7.793 -0.837 1.00 0.00 C ATOM 798 SG CYS A 55 0.463 -7.944 -0.614 1.00 0.00 S ATOM 0 H CYS A 55 4.652 -7.147 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 55 2.568 -6.126 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.460 -7.223 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.685 -8.787 -0.988 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.118 -7.960 -1.777 1.00 0.00 H new ATOM 803 N PRO A 56 1.941 -7.406 2.517 1.00 0.00 N ATOM 804 CA PRO A 56 1.635 -8.066 3.790 1.00 0.00 C ATOM 805 C PRO A 56 0.791 -9.323 3.604 1.00 0.00 C ATOM 806 O PRO A 56 0.422 -9.984 4.575 1.00 0.00 O ATOM 807 CB PRO A 56 0.848 -7.003 4.560 1.00 0.00 C ATOM 808 CG PRO A 56 0.246 -6.139 3.506 1.00 0.00 C ATOM 809 CD PRO A 56 1.232 -6.124 2.371 1.00 0.00 C ATOM 0 HA PRO A 56 2.537 -8.403 4.301 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.080 -7.456 5.187 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.499 -6.428 5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.717 -6.533 3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.068 -5.131 3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.732 -6.049 1.405 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.914 -5.277 2.443 1.00 0.00 H new ATOM 817 N HIS A 57 0.489 -9.647 2.350 1.00 0.00 N ATOM 818 CA HIS A 57 -0.311 -10.826 2.037 1.00 0.00 C ATOM 819 C HIS A 57 0.545 -11.904 1.379 1.00 0.00 C ATOM 820 O HIS A 57 0.814 -12.947 1.975 1.00 0.00 O ATOM 821 CB HIS A 57 -1.473 -10.450 1.118 1.00 0.00 C ATOM 822 CG HIS A 57 -2.449 -11.565 0.899 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.404 -12.629 0.064 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.641 -11.668 1.585 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.557 -13.349 0.259 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.286 -12.747 1.182 1.00 0.00 N flip ATOM 0 H HIS A 57 0.786 -9.110 1.535 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.710 -11.223 2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.000 -9.596 1.543 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.075 -10.132 0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -3.992 -10.974 2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -3.824 -14.259 -0.258 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.193 -13.062 1.525 1.00 0.00 H new ATOM 834 N CYS A 58 0.970 -11.645 0.147 1.00 0.00 N ATOM 835 CA CYS A 58 1.795 -12.592 -0.593 1.00 0.00 C ATOM 836 C CYS A 58 3.262 -12.466 -0.193 1.00 0.00 C ATOM 837 O CYS A 58 4.012 -13.440 -0.231 1.00 0.00 O ATOM 838 CB CYS A 58 1.644 -12.364 -2.098 1.00 0.00 C ATOM 839 SG CYS A 58 1.822 -10.625 -2.608 1.00 0.00 S ATOM 0 H CYS A 58 0.756 -10.786 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 58 1.456 -13.599 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.389 -12.963 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.665 -12.725 -2.413 1.00 0.00 H new ATOM 0 HG CYS A 58 1.093 -9.871 -1.840 1.00 0.00 H new ATOM 844 N ASN A 59 3.662 -11.258 0.192 1.00 0.00 N ATOM 845 CA ASN A 59 5.039 -11.003 0.599 1.00 0.00 C ATOM 846 C ASN A 59 6.008 -11.304 -0.541 1.00 0.00 C ATOM 847 O ASN A 59 6.951 -12.079 -0.380 1.00 0.00 O ATOM 848 CB ASN A 59 5.396 -11.850 1.823 1.00 0.00 C ATOM 849 CG ASN A 59 6.803 -11.581 2.322 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.062 -10.341 2.722 1.00 0.00 O flip ATOM 851 ND2 ASN A 59 7.646 -12.477 2.347 1.00 0.00 N flip ATOM 0 H ASN A 59 3.052 -10.441 0.231 1.00 0.00 H new ATOM 0 HA ASN A 59 5.126 -9.948 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.684 -11.646 2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.298 -12.906 1.572 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.402 -13.415 2.030 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.588 -12.281 2.685 1.00 0.00 H new ATOM 858 N ASP A 60 5.769 -10.685 -1.691 1.00 0.00 N ATOM 859 CA ASP A 60 6.621 -10.884 -2.858 1.00 0.00 C ATOM 860 C ASP A 60 7.262 -9.570 -3.294 1.00 0.00 C ATOM 861 O ASP A 60 8.481 -9.411 -3.232 1.00 0.00 O ATOM 862 CB ASP A 60 5.812 -11.478 -4.012 1.00 0.00 C ATOM 863 CG ASP A 60 5.621 -12.976 -3.874 1.00 0.00 C ATOM 864 OD1 ASP A 60 5.204 -13.424 -2.785 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.889 -13.700 -4.855 1.00 0.00 O ATOM 0 H ASP A 60 4.992 -10.041 -1.841 1.00 0.00 H new ATOM 0 HA ASP A 60 7.413 -11.581 -2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.837 -10.993 -4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.317 -11.264 -4.954 1.00 0.00 H new ATOM 870 N TYR A 61 6.432 -8.631 -3.736 1.00 0.00 N ATOM 871 CA TYR A 61 6.918 -7.332 -4.186 1.00 0.00 C ATOM 872 C TYR A 61 5.756 -6.404 -4.525 1.00 0.00 C ATOM 873 O TYR A 61 4.846 -6.775 -5.266 1.00 0.00 O ATOM 874 CB TYR A 61 7.825 -7.498 -5.406 1.00 0.00 C ATOM 875 CG TYR A 61 8.488 -6.212 -5.847 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.653 -5.764 -5.237 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.948 -5.446 -6.872 1.00 0.00 C ATOM 878 CE1 TYR A 61 10.262 -4.590 -5.636 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.551 -4.271 -7.279 1.00 0.00 C ATOM 880 CZ TYR A 61 9.707 -3.847 -6.658 1.00 0.00 C ATOM 881 OH TYR A 61 10.310 -2.677 -7.059 1.00 0.00 O ATOM 0 H TYR A 61 5.420 -8.745 -3.792 1.00 0.00 H new ATOM 0 HA TYR A 61 7.491 -6.885 -3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.595 -8.235 -5.178 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.238 -7.897 -6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 61 10.090 -6.343 -4.437 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.042 -5.774 -7.359 1.00 0.00 H new ATOM 0 HE1 TYR A 61 11.167 -4.256 -5.151 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.119 -3.688 -8.079 1.00 0.00 H new ATOM 0 HH TYR A 61 9.794 -2.276 -7.789 1.00 0.00 H new ATOM 891 N TRP A 62 5.795 -5.194 -3.977 1.00 0.00 N ATOM 892 CA TRP A 62 4.745 -4.211 -4.221 1.00 0.00 C ATOM 893 C TRP A 62 4.878 -3.608 -5.615 1.00 0.00 C ATOM 894 O TRP A 62 5.822 -2.877 -5.914 1.00 0.00 O ATOM 895 CB TRP A 62 4.800 -3.105 -3.166 1.00 0.00 C ATOM 896 CG TRP A 62 3.502 -2.370 -3.009 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.272 -1.049 -3.267 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.259 -2.916 -2.555 1.00 0.00 C ATOM 899 NE1 TRP A 62 1.960 -0.740 -3.001 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.317 -1.868 -2.564 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.849 -4.187 -2.144 1.00 0.00 C ATOM 902 CZ2 TRP A 62 -0.007 -2.055 -2.176 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.534 -4.370 -1.760 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.381 -3.310 -1.779 1.00 0.00 C ATOM 0 H TRP A 62 6.541 -4.871 -3.362 1.00 0.00 H new ATOM 0 HA TRP A 62 3.783 -4.719 -4.156 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.081 -3.541 -2.207 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.582 -2.395 -3.435 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.012 -0.350 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.534 0.180 -3.111 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.547 -5.011 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.714 -1.238 -2.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.206 -5.348 -1.440 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.402 -3.487 -1.474 1.00 0.00 H new ATOM 915 N PRO A 63 3.911 -3.920 -6.491 1.00 0.00 N ATOM 916 CA PRO A 63 3.898 -3.418 -7.868 1.00 0.00 C ATOM 917 C PRO A 63 3.613 -1.922 -7.937 1.00 0.00 C ATOM 918 O PRO A 63 4.320 -1.176 -8.615 1.00 0.00 O ATOM 919 CB PRO A 63 2.763 -4.209 -8.523 1.00 0.00 C ATOM 920 CG PRO A 63 1.863 -4.584 -7.397 1.00 0.00 C ATOM 921 CD PRO A 63 2.755 -4.786 -6.203 1.00 0.00 C ATOM 0 HA PRO A 63 4.863 -3.546 -8.358 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.239 -3.607 -9.265 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.142 -5.092 -9.038 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.128 -3.801 -7.207 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.308 -5.493 -7.627 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.258 -4.498 -5.277 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.051 -5.829 -6.095 1.00 0.00 H new ATOM 929 N HIS A 64 2.573 -1.489 -7.231 1.00 0.00 N ATOM 930 CA HIS A 64 2.196 -0.080 -7.211 1.00 0.00 C ATOM 931 C HIS A 64 3.245 0.753 -6.481 1.00 0.00 C ATOM 932 O HIS A 64 4.151 0.211 -5.850 1.00 0.00 O ATOM 933 CB HIS A 64 0.832 0.095 -6.543 1.00 0.00 C ATOM 934 CG HIS A 64 0.137 1.366 -6.924 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.139 2.475 -6.199 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 -0.364 1.601 -8.187 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.796 3.351 -7.028 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.918 2.800 -8.222 1.00 0.00 N flip ATOM 0 H HIS A 64 1.977 -2.093 -6.666 1.00 0.00 H new ATOM 0 HA HIS A 64 2.134 0.269 -8.242 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.196 -0.750 -6.807 1.00 0.00 H new ATOM 0 HB3 HIS A 64 0.961 0.071 -5.461 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -0.312 0.913 -9.018 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.154 4.331 -6.749 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -1.364 3.228 -9.034 1.00 0.00 H new ATOM 946 N GLU A 65 3.113 2.073 -6.572 1.00 0.00 N ATOM 947 CA GLU A 65 4.051 2.980 -5.920 1.00 0.00 C ATOM 948 C GLU A 65 3.688 3.175 -4.450 1.00 0.00 C ATOM 949 O GLU A 65 2.545 2.955 -4.049 1.00 0.00 O ATOM 950 CB GLU A 65 4.068 4.332 -6.636 1.00 0.00 C ATOM 951 CG GLU A 65 2.759 5.096 -6.525 1.00 0.00 C ATOM 952 CD GLU A 65 2.525 6.025 -7.700 1.00 0.00 C ATOM 953 OE1 GLU A 65 3.024 5.724 -8.804 1.00 0.00 O ATOM 954 OE2 GLU A 65 1.842 7.054 -7.515 1.00 0.00 O ATOM 0 H GLU A 65 2.367 2.537 -7.090 1.00 0.00 H new ATOM 0 HA GLU A 65 5.045 2.535 -5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 65 4.871 4.942 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.298 4.173 -7.690 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.934 4.387 -6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.758 5.676 -5.602 1.00 0.00 H new ATOM 961 N ILE A 66 4.669 3.586 -3.654 1.00 0.00 N ATOM 962 CA ILE A 66 4.453 3.811 -2.230 1.00 0.00 C ATOM 963 C ILE A 66 3.966 5.231 -1.965 1.00 0.00 C ATOM 964 O ILE A 66 4.577 6.213 -2.389 1.00 0.00 O ATOM 965 CB ILE A 66 5.739 3.561 -1.420 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.256 2.143 -1.667 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.483 3.787 0.063 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.236 1.067 -1.368 1.00 0.00 C ATOM 0 H ILE A 66 5.621 3.770 -3.971 1.00 0.00 H new ATOM 0 HA ILE A 66 3.688 3.103 -1.911 1.00 0.00 H new ATOM 0 HB ILE A 66 6.501 4.267 -1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.570 2.056 -2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.140 1.975 -1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.401 3.606 0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.156 4.814 0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.708 3.102 0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.672 0.088 -1.566 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.940 1.128 -0.321 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.361 1.209 -2.002 1.00 0.00 H new ATOM 980 N PRO A 67 2.840 5.346 -1.246 1.00 0.00 N ATOM 981 CA PRO A 67 2.246 6.642 -0.906 1.00 0.00 C ATOM 982 C PRO A 67 3.086 7.417 0.104 1.00 0.00 C ATOM 983 O PRO A 67 4.053 6.892 0.656 1.00 0.00 O ATOM 984 CB PRO A 67 0.893 6.265 -0.298 1.00 0.00 C ATOM 985 CG PRO A 67 1.085 4.883 0.224 1.00 0.00 C ATOM 986 CD PRO A 67 2.059 4.219 -0.709 1.00 0.00 C ATOM 0 HA PRO A 67 2.170 7.296 -1.775 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.611 6.954 0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.100 6.300 -1.045 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.471 4.901 1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.140 4.341 0.251 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.693 3.504 -0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.548 3.671 -1.501 1.00 0.00 H new ATOM 994 N LYS A 68 2.711 8.669 0.342 1.00 0.00 N ATOM 995 CA LYS A 68 3.428 9.517 1.287 1.00 0.00 C ATOM 996 C LYS A 68 2.572 9.807 2.516 1.00 0.00 C ATOM 997 O LYS A 68 1.363 9.576 2.510 1.00 0.00 O ATOM 998 CB LYS A 68 3.838 10.830 0.616 1.00 0.00 C ATOM 999 CG LYS A 68 5.057 11.481 1.248 1.00 0.00 C ATOM 1000 CD LYS A 68 5.782 12.382 0.262 1.00 0.00 C ATOM 1001 CE LYS A 68 7.126 12.838 0.808 1.00 0.00 C ATOM 1002 NZ LYS A 68 8.181 11.805 0.619 1.00 0.00 N ATOM 0 H LYS A 68 1.914 9.120 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 68 4.324 8.985 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.042 10.641 -0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.001 11.527 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.750 12.063 2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.738 10.709 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 68 5.931 11.849 -0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.164 13.252 0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.427 13.759 0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.028 13.067 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.082 12.154 1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.907 10.934 1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.293 11.605 -0.395 1.00 0.00 H new