USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=18 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 31 CYS SG : rot 120:sc= 0.388 USER MOD Set 1.2: A 34 CYS SG : rot -46:sc= -2.47 USER MOD Set 1.3: A 55 CYS SG : rot 150:sc= 0.817 USER MOD Set 1.4: A 57 HIS :FLIP no HD1:sc= -1.07 F(o=-8.6,f=-4.6) USER MOD Set 1.5: A 58 CYS SG : rot -53:sc= -2.31 USER MOD Set 2.1: A 29 GLN : amide:sc= -1.64 K(o=-3.7,f=-7.8!) USER MOD Set 2.2: A 64 HIS :FLIP no HD1:sc= -2.01 F(o=-7.7,f=-3.7) USER MOD Set 3.1: A 18 CYS SG : rot 147:sc= -0.632! USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -0.572 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -1.8! C(o=-4.8!,f=-9.1!) USER MOD Set 3.4: A 42 CYS SG : rot 170:sc= -1.76! USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc=-0.00447 X(o=-0.0045,f=-0.0057) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.42) 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 -114:sc= -0.915 (180deg=-1.9) USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0962) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.108 F(o=-1.2,f=-0.11) USER MOD Single : A 59 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.31) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 167:sc=-0.00486 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -12.192 -4.410 1.513 1.00 0.00 N ATOM 215 CA ILE A 17 -11.714 -4.208 2.875 1.00 0.00 C ATOM 216 C ILE A 17 -10.192 -4.113 2.915 1.00 0.00 C ATOM 217 O ILE A 17 -9.496 -4.811 2.176 1.00 0.00 O ATOM 218 CB ILE A 17 -12.171 -5.345 3.808 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.695 -5.480 3.774 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.688 -5.092 5.228 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.423 -4.192 4.089 1.00 0.00 C ATOM 0 HA ILE A 17 -12.144 -3.269 3.224 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.734 -6.280 3.458 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.999 -5.827 2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.000 -6.244 4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.019 -5.904 5.875 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.599 -5.041 5.238 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.099 -4.150 5.590 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.499 -4.362 4.047 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.148 -3.854 5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.147 -3.430 3.360 1.00 0.00 H new ATOM 233 N CYS A 18 -9.681 -3.248 3.784 1.00 0.00 N ATOM 234 CA CYS A 18 -8.242 -3.063 3.923 1.00 0.00 C ATOM 235 C CYS A 18 -7.582 -4.321 4.479 1.00 0.00 C ATOM 236 O CYS A 18 -8.260 -5.230 4.958 1.00 0.00 O ATOM 237 CB CYS A 18 -7.946 -1.872 4.838 1.00 0.00 C ATOM 238 SG CYS A 18 -6.227 -1.274 4.747 1.00 0.00 S ATOM 0 H CYS A 18 -10.243 -2.664 4.403 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.830 -2.865 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.618 -1.054 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.167 -2.154 5.867 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.205 0.013 4.927 1.00 0.00 H new ATOM 243 N ASN A 19 -6.256 -4.367 4.411 1.00 0.00 N ATOM 244 CA ASN A 19 -5.504 -5.514 4.907 1.00 0.00 C ATOM 245 C ASN A 19 -4.679 -5.135 6.133 1.00 0.00 C ATOM 246 O ASN A 19 -4.253 -6.000 6.899 1.00 0.00 O ATOM 247 CB ASN A 19 -4.588 -6.062 3.811 1.00 0.00 C ATOM 248 CG ASN A 19 -4.386 -7.561 3.922 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.313 -8.341 3.701 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.171 -7.971 4.265 1.00 0.00 N ATOM 0 H ASN A 19 -5.680 -3.623 4.017 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.216 -6.287 5.196 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.013 -5.827 2.835 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.621 -5.563 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.976 -8.968 4.355 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.433 -7.289 4.439 1.00 0.00 H new ATOM 257 N ILE A 20 -4.457 -3.837 6.311 1.00 0.00 N ATOM 258 CA ILE A 20 -3.684 -3.344 7.445 1.00 0.00 C ATOM 259 C ILE A 20 -4.589 -3.024 8.630 1.00 0.00 C ATOM 260 O ILE A 20 -4.272 -3.353 9.773 1.00 0.00 O ATOM 261 CB ILE A 20 -2.881 -2.083 7.072 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.866 -2.405 5.973 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.180 -1.520 8.300 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.829 -3.424 6.388 1.00 0.00 C ATOM 0 H ILE A 20 -4.801 -3.108 5.685 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.991 -4.138 7.724 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.571 -1.329 6.693 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.397 -2.776 5.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.361 -1.486 5.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.617 -0.629 8.021 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.922 -1.259 9.055 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.499 -2.268 8.705 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.143 -3.603 5.560 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.272 -3.047 7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.323 -4.357 6.658 1.00 0.00 H new ATOM 276 N CYS A 21 -5.719 -2.383 8.349 1.00 0.00 N ATOM 277 CA CYS A 21 -6.672 -2.020 9.390 1.00 0.00 C ATOM 278 C CYS A 21 -7.972 -2.804 9.235 1.00 0.00 C ATOM 279 O CYS A 21 -8.749 -2.932 10.181 1.00 0.00 O ATOM 280 CB CYS A 21 -6.960 -0.518 9.346 1.00 0.00 C ATOM 281 SG CYS A 21 -7.764 0.039 7.809 1.00 0.00 S ATOM 0 H CYS A 21 -5.997 -2.104 7.408 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.231 -2.270 10.355 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.596 -0.256 10.192 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.023 0.025 9.471 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.087 -0.389 6.785 1.00 0.00 H new ATOM 286 N HIS A 22 -8.202 -3.326 8.034 1.00 0.00 N ATOM 287 CA HIS A 22 -9.407 -4.098 7.754 1.00 0.00 C ATOM 288 C HIS A 22 -10.649 -3.215 7.836 1.00 0.00 C ATOM 289 O HIS A 22 -11.627 -3.563 8.498 1.00 0.00 O ATOM 290 CB HIS A 22 -9.531 -5.264 8.735 1.00 0.00 C ATOM 291 CG HIS A 22 -8.295 -6.107 8.822 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.538 -6.215 9.969 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.687 -6.885 7.897 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.516 -7.022 9.745 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.584 -7.443 8.495 1.00 0.00 N ATOM 0 H HIS A 22 -7.570 -3.228 7.240 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.329 -4.492 6.741 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.764 -4.872 9.725 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.370 -5.893 8.435 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.009 -7.039 6.878 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.755 -7.291 10.462 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.925 -8.079 8.047 1.00 0.00 H new ATOM 303 N SER A 23 -10.602 -2.072 7.160 1.00 0.00 N ATOM 304 CA SER A 23 -11.721 -1.137 7.160 1.00 0.00 C ATOM 305 C SER A 23 -12.167 -0.823 5.736 1.00 0.00 C ATOM 306 O SER A 23 -11.343 -0.698 4.828 1.00 0.00 O ATOM 307 CB SER A 23 -11.334 0.155 7.882 1.00 0.00 C ATOM 308 OG SER A 23 -11.353 -0.021 9.288 1.00 0.00 O ATOM 0 H SER A 23 -9.801 -1.771 6.605 1.00 0.00 H new ATOM 0 HA SER A 23 -12.552 -1.604 7.688 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.339 0.468 7.565 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.023 0.952 7.603 1.00 0.00 H new ATOM 0 HG SER A 23 -11.100 0.818 9.726 1.00 0.00 H new ATOM 314 N LEU A 24 -13.476 -0.697 5.546 1.00 0.00 N ATOM 315 CA LEU A 24 -14.033 -0.397 4.232 1.00 0.00 C ATOM 316 C LEU A 24 -13.306 0.778 3.587 1.00 0.00 C ATOM 317 O LEU A 24 -13.108 1.820 4.215 1.00 0.00 O ATOM 318 CB LEU A 24 -15.527 -0.086 4.349 1.00 0.00 C ATOM 319 CG LEU A 24 -16.378 -0.409 3.120 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.747 0.175 1.866 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.558 -1.913 2.977 1.00 0.00 C ATOM 0 H LEU A 24 -14.171 -0.798 6.285 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.899 -1.274 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.927 -0.639 5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.640 0.974 4.576 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.361 0.044 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.366 -0.065 1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.670 1.257 1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.752 -0.248 1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -17.166 -2.125 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.583 -2.387 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -17.054 -2.306 3.864 1.00 0.00 H new ATOM 333 N LEU A 25 -12.913 0.606 2.330 1.00 0.00 N ATOM 334 CA LEU A 25 -12.209 1.654 1.598 1.00 0.00 C ATOM 335 C LEU A 25 -12.796 1.830 0.201 1.00 0.00 C ATOM 336 O LEU A 25 -13.613 1.025 -0.245 1.00 0.00 O ATOM 337 CB LEU A 25 -10.719 1.322 1.500 1.00 0.00 C ATOM 338 CG LEU A 25 -10.375 -0.137 1.202 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.626 -0.456 -0.264 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.929 -0.431 1.573 1.00 0.00 C ATOM 0 H LEU A 25 -13.070 -0.249 1.796 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.331 2.590 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.279 1.945 0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.242 1.602 2.439 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.021 -0.773 1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.375 -1.499 -0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.677 -0.286 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.006 0.188 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.702 -1.474 1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.267 0.213 0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.781 -0.243 2.636 1.00 0.00 H new ATOM 352 N ILE A 26 -12.372 2.887 -0.484 1.00 0.00 N ATOM 353 CA ILE A 26 -12.853 3.167 -1.831 1.00 0.00 C ATOM 354 C ILE A 26 -11.698 3.502 -2.768 1.00 0.00 C ATOM 355 O ILE A 26 -11.660 3.043 -3.910 1.00 0.00 O ATOM 356 CB ILE A 26 -13.861 4.331 -1.839 1.00 0.00 C ATOM 357 CG1 ILE A 26 -15.055 4.008 -0.938 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.324 4.621 -3.258 1.00 0.00 C ATOM 359 CD1 ILE A 26 -14.831 4.365 0.514 1.00 0.00 C ATOM 0 H ILE A 26 -11.696 3.563 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.352 2.264 -2.182 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.368 5.222 -1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.931 4.543 -1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -15.278 2.944 -1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -15.036 5.446 -3.247 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.465 4.891 -3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.803 3.734 -3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.718 4.108 1.093 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -13.975 3.810 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -14.638 5.434 0.600 1.00 0.00 H new ATOM 371 N GLN A 27 -10.758 4.303 -2.277 1.00 0.00 N ATOM 372 CA GLN A 27 -9.601 4.699 -3.072 1.00 0.00 C ATOM 373 C GLN A 27 -8.306 4.463 -2.302 1.00 0.00 C ATOM 374 O GLN A 27 -8.114 4.998 -1.211 1.00 0.00 O ATOM 375 CB GLN A 27 -9.710 6.171 -3.471 1.00 0.00 C ATOM 376 CG GLN A 27 -8.619 6.624 -4.428 1.00 0.00 C ATOM 377 CD GLN A 27 -8.977 6.378 -5.880 1.00 0.00 C ATOM 378 OE1 GLN A 27 -9.035 5.234 -6.332 1.00 0.00 O ATOM 379 NE2 GLN A 27 -9.221 7.454 -6.621 1.00 0.00 N ATOM 0 H GLN A 27 -10.775 4.690 -1.334 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.583 4.086 -3.973 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.682 6.342 -3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.672 6.786 -2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.429 7.687 -4.280 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.693 6.099 -4.192 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.162 8.384 -6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.468 7.350 -7.605 1.00 0.00 H new ATOM 388 N GLY A 28 -7.419 3.657 -2.878 1.00 0.00 N ATOM 389 CA GLY A 28 -6.154 3.363 -2.231 1.00 0.00 C ATOM 390 C GLY A 28 -5.235 2.532 -3.105 1.00 0.00 C ATOM 391 O GLY A 28 -5.211 2.697 -4.324 1.00 0.00 O ATOM 0 H GLY A 28 -7.554 3.203 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.656 4.297 -1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.341 2.832 -1.298 1.00 0.00 H new ATOM 395 N GLN A 29 -4.476 1.637 -2.480 1.00 0.00 N ATOM 396 CA GLN A 29 -3.550 0.779 -3.209 1.00 0.00 C ATOM 397 C GLN A 29 -4.064 -0.656 -3.260 1.00 0.00 C ATOM 398 O GLN A 29 -4.795 -1.096 -2.373 1.00 0.00 O ATOM 399 CB GLN A 29 -2.167 0.816 -2.557 1.00 0.00 C ATOM 400 CG GLN A 29 -1.573 2.212 -2.467 1.00 0.00 C ATOM 401 CD GLN A 29 -1.246 2.796 -3.828 1.00 0.00 C ATOM 402 OE1 GLN A 29 -1.657 2.264 -4.859 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.501 3.895 -3.837 1.00 0.00 N ATOM 0 H GLN A 29 -4.484 1.488 -1.471 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.472 1.154 -4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.236 0.394 -1.554 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.490 0.178 -3.125 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.275 2.869 -1.953 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.666 2.179 -1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.182 4.302 -2.958 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.248 4.332 -4.723 1.00 0.00 H new ATOM 412 N SER A 30 -3.676 -1.381 -4.304 1.00 0.00 N ATOM 413 CA SER A 30 -4.100 -2.766 -4.474 1.00 0.00 C ATOM 414 C SER A 30 -2.937 -3.638 -4.936 1.00 0.00 C ATOM 415 O SER A 30 -1.944 -3.139 -5.467 1.00 0.00 O ATOM 416 CB SER A 30 -5.248 -2.850 -5.482 1.00 0.00 C ATOM 417 OG SER A 30 -4.784 -2.624 -6.802 1.00 0.00 O ATOM 0 H SER A 30 -3.068 -1.032 -5.045 1.00 0.00 H new ATOM 0 HA SER A 30 -4.446 -3.135 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.719 -3.831 -5.421 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.012 -2.114 -5.230 1.00 0.00 H new ATOM 0 HG SER A 30 -5.536 -2.685 -7.428 1.00 0.00 H new ATOM 423 N CYS A 31 -3.067 -4.944 -4.730 1.00 0.00 N ATOM 424 CA CYS A 31 -2.028 -5.888 -5.124 1.00 0.00 C ATOM 425 C CYS A 31 -2.494 -6.755 -6.290 1.00 0.00 C ATOM 426 O CYS A 31 -3.654 -7.162 -6.348 1.00 0.00 O ATOM 427 CB CYS A 31 -1.639 -6.774 -3.939 1.00 0.00 C ATOM 428 SG CYS A 31 -0.238 -7.889 -4.273 1.00 0.00 S ATOM 0 H CYS A 31 -3.882 -5.373 -4.292 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.156 -5.317 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.389 -6.138 -3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.503 -7.371 -3.646 1.00 0.00 H new ATOM 0 HG CYS A 31 0.731 -7.628 -3.447 1.00 0.00 H new ATOM 433 N GLU A 32 -1.582 -7.032 -7.216 1.00 0.00 N ATOM 434 CA GLU A 32 -1.900 -7.849 -8.381 1.00 0.00 C ATOM 435 C GLU A 32 -1.470 -9.297 -8.164 1.00 0.00 C ATOM 436 O GLU A 32 -1.904 -10.201 -8.879 1.00 0.00 O ATOM 437 CB GLU A 32 -1.219 -7.285 -9.630 1.00 0.00 C ATOM 438 CG GLU A 32 -1.735 -5.916 -10.039 1.00 0.00 C ATOM 439 CD GLU A 32 -3.056 -5.988 -10.780 1.00 0.00 C ATOM 440 OE1 GLU A 32 -3.230 -6.919 -11.594 1.00 0.00 O ATOM 441 OE2 GLU A 32 -3.916 -5.113 -10.546 1.00 0.00 O ATOM 0 H GLU A 32 -0.617 -6.703 -7.182 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.980 -7.826 -8.524 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.146 -7.221 -9.451 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.363 -7.980 -10.457 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.855 -5.297 -9.150 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.994 -5.427 -10.671 1.00 0.00 H new ATOM 448 N THR A 33 -0.611 -9.511 -7.171 1.00 0.00 N ATOM 449 CA THR A 33 -0.120 -10.847 -6.859 1.00 0.00 C ATOM 450 C THR A 33 -1.212 -11.700 -6.223 1.00 0.00 C ATOM 451 O THR A 33 -1.602 -12.733 -6.766 1.00 0.00 O ATOM 452 CB THR A 33 1.092 -10.793 -5.910 1.00 0.00 C ATOM 453 OG1 THR A 33 2.112 -9.955 -6.466 1.00 0.00 O ATOM 454 CG2 THR A 33 1.651 -12.186 -5.666 1.00 0.00 C ATOM 0 H THR A 33 -0.241 -8.775 -6.569 1.00 0.00 H new ATOM 0 HA THR A 33 0.187 -11.299 -7.802 1.00 0.00 H new ATOM 0 HB THR A 33 0.761 -10.380 -4.957 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.879 -9.924 -5.856 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.506 -12.122 -4.993 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.881 -12.813 -5.216 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.967 -12.622 -6.614 1.00 0.00 H new ATOM 462 N CYS A 34 -1.701 -11.260 -5.068 1.00 0.00 N ATOM 463 CA CYS A 34 -2.749 -11.983 -4.357 1.00 0.00 C ATOM 464 C CYS A 34 -4.103 -11.305 -4.547 1.00 0.00 C ATOM 465 O CYS A 34 -5.103 -11.963 -4.829 1.00 0.00 O ATOM 466 CB CYS A 34 -2.415 -12.070 -2.866 1.00 0.00 C ATOM 467 SG CYS A 34 -2.224 -10.452 -2.051 1.00 0.00 S ATOM 0 H CYS A 34 -1.388 -10.407 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.806 -12.990 -4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.202 -12.629 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.492 -12.638 -2.744 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.489 -9.677 -2.792 1.00 0.00 H new ATOM 472 N GLY A 35 -4.125 -9.985 -4.391 1.00 0.00 N ATOM 473 CA GLY A 35 -5.360 -9.240 -4.549 1.00 0.00 C ATOM 474 C GLY A 35 -5.855 -8.654 -3.242 1.00 0.00 C ATOM 475 O GLY A 35 -6.876 -9.087 -2.707 1.00 0.00 O ATOM 0 H GLY A 35 -3.310 -9.418 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.206 -8.436 -5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.126 -9.896 -4.963 1.00 0.00 H new ATOM 479 N ILE A 36 -5.130 -7.667 -2.726 1.00 0.00 N ATOM 480 CA ILE A 36 -5.502 -7.021 -1.473 1.00 0.00 C ATOM 481 C ILE A 36 -5.400 -5.504 -1.585 1.00 0.00 C ATOM 482 O ILE A 36 -4.542 -4.980 -2.296 1.00 0.00 O ATOM 483 CB ILE A 36 -4.614 -7.499 -0.308 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.141 -7.229 -0.617 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.843 -8.980 -0.042 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.644 -5.903 -0.084 1.00 0.00 C ATOM 0 H ILE A 36 -4.282 -7.297 -3.156 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.536 -7.299 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.885 -6.942 0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.537 -8.031 -0.193 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.994 -7.255 -1.697 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.209 -9.304 0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.889 -9.146 0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.595 -9.553 -0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.592 -5.779 -0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.223 -5.093 -0.527 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.758 -5.881 1.000 1.00 0.00 H new ATOM 498 N ARG A 37 -6.280 -4.804 -0.877 1.00 0.00 N ATOM 499 CA ARG A 37 -6.289 -3.346 -0.896 1.00 0.00 C ATOM 500 C ARG A 37 -5.774 -2.781 0.425 1.00 0.00 C ATOM 501 O ARG A 37 -5.947 -3.390 1.480 1.00 0.00 O ATOM 502 CB ARG A 37 -7.703 -2.827 -1.168 1.00 0.00 C ATOM 503 CG ARG A 37 -8.120 -2.932 -2.625 1.00 0.00 C ATOM 504 CD ARG A 37 -7.790 -1.660 -3.392 1.00 0.00 C ATOM 505 NE ARG A 37 -8.188 -1.748 -4.794 1.00 0.00 N ATOM 506 CZ ARG A 37 -8.267 -0.697 -5.603 1.00 0.00 C ATOM 507 NH1 ARG A 37 -7.976 0.515 -5.151 1.00 0.00 N ATOM 508 NH2 ARG A 37 -8.636 -0.858 -6.867 1.00 0.00 N ATOM 0 H ARG A 37 -6.996 -5.223 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.627 -3.014 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.410 -3.386 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.765 -1.785 -0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.615 -3.779 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -9.191 -3.127 -2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.294 -0.814 -2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.719 -1.467 -3.331 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.418 -2.667 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.691 0.642 -4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.037 1.320 -5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.859 -1.789 -7.218 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.696 -0.051 -7.487 1.00 0.00 H new ATOM 522 N MET A 38 -5.140 -1.615 0.356 1.00 0.00 N ATOM 523 CA MET A 38 -4.599 -0.969 1.547 1.00 0.00 C ATOM 524 C MET A 38 -4.703 0.549 1.436 1.00 0.00 C ATOM 525 O MET A 38 -4.343 1.132 0.413 1.00 0.00 O ATOM 526 CB MET A 38 -3.140 -1.378 1.758 1.00 0.00 C ATOM 527 CG MET A 38 -2.955 -2.869 1.992 1.00 0.00 C ATOM 528 SD MET A 38 -1.364 -3.473 1.396 1.00 0.00 S ATOM 529 CE MET A 38 -0.253 -2.732 2.590 1.00 0.00 C ATOM 0 H MET A 38 -4.988 -1.099 -0.510 1.00 0.00 H new ATOM 0 HA MET A 38 -5.187 -1.294 2.405 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.558 -1.080 0.886 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.738 -0.832 2.611 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.043 -3.079 3.058 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.756 -3.413 1.492 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.381 -1.999 2.091 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.833 -2.239 3.370 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.370 -3.507 3.037 1.00 0.00 H new ATOM 539 N HIS A 39 -5.197 1.183 2.494 1.00 0.00 N ATOM 540 CA HIS A 39 -5.348 2.634 2.515 1.00 0.00 C ATOM 541 C HIS A 39 -4.027 3.322 2.184 1.00 0.00 C ATOM 542 O HIS A 39 -2.979 2.677 2.117 1.00 0.00 O ATOM 543 CB HIS A 39 -5.848 3.096 3.883 1.00 0.00 C ATOM 544 CG HIS A 39 -7.303 2.825 4.112 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.762 1.763 4.863 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.405 3.485 3.686 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.082 1.781 4.887 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.498 2.817 4.180 1.00 0.00 N ATOM 0 H HIS A 39 -5.500 0.715 3.348 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.081 2.909 1.757 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.268 2.598 4.660 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.666 4.166 3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.422 4.373 3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.714 1.070 5.398 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.472 3.078 4.026 1.00 0.00 H new ATOM 556 N LEU A 40 -4.084 4.632 1.977 1.00 0.00 N ATOM 557 CA LEU A 40 -2.892 5.408 1.652 1.00 0.00 C ATOM 558 C LEU A 40 -1.886 5.367 2.798 1.00 0.00 C ATOM 559 O LEU A 40 -0.739 4.950 2.635 1.00 0.00 O ATOM 560 CB LEU A 40 -3.271 6.857 1.342 1.00 0.00 C ATOM 561 CG LEU A 40 -3.490 7.194 -0.133 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.174 7.138 -0.894 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.506 6.245 -0.751 1.00 0.00 C ATOM 0 H LEU A 40 -4.943 5.180 2.028 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.429 4.964 0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.183 7.097 1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.487 7.507 1.730 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.882 8.209 -0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.349 7.381 -1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.476 7.858 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.753 6.135 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.650 6.499 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.142 5.221 -0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.455 6.334 -0.223 1.00 0.00 H new ATOM 575 N PRO A 41 -2.325 5.808 3.986 1.00 0.00 N ATOM 576 CA PRO A 41 -1.480 5.830 5.184 1.00 0.00 C ATOM 577 C PRO A 41 -1.178 4.429 5.705 1.00 0.00 C ATOM 578 O PRO A 41 -0.320 4.249 6.570 1.00 0.00 O ATOM 579 CB PRO A 41 -2.321 6.608 6.198 1.00 0.00 C ATOM 580 CG PRO A 41 -3.729 6.411 5.752 1.00 0.00 C ATOM 581 CD PRO A 41 -3.680 6.320 4.252 1.00 0.00 C ATOM 0 HA PRO A 41 -0.505 6.277 4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.170 6.232 7.210 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.053 7.664 6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.152 5.504 6.184 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.359 7.241 6.072 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.447 5.649 3.865 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.842 7.291 3.785 1.00 0.00 H new ATOM 589 N CYS A 42 -1.887 3.439 5.173 1.00 0.00 N ATOM 590 CA CYS A 42 -1.695 2.054 5.584 1.00 0.00 C ATOM 591 C CYS A 42 -0.584 1.394 4.773 1.00 0.00 C ATOM 592 O CYS A 42 0.192 0.595 5.297 1.00 0.00 O ATOM 593 CB CYS A 42 -2.997 1.266 5.421 1.00 0.00 C ATOM 594 SG CYS A 42 -4.224 1.578 6.731 1.00 0.00 S ATOM 0 H CYS A 42 -2.600 3.571 4.456 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.405 2.051 6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.440 1.513 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.765 0.201 5.402 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.360 1.041 6.398 1.00 0.00 H new ATOM 599 N VAL A 43 -0.513 1.735 3.490 1.00 0.00 N ATOM 600 CA VAL A 43 0.503 1.178 2.605 1.00 0.00 C ATOM 601 C VAL A 43 1.889 1.708 2.958 1.00 0.00 C ATOM 602 O VAL A 43 2.854 0.949 3.032 1.00 0.00 O ATOM 603 CB VAL A 43 0.202 1.502 1.130 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.287 0.936 0.227 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.165 0.965 0.736 1.00 0.00 C ATOM 0 H VAL A 43 -1.148 2.395 3.040 1.00 0.00 H new ATOM 0 HA VAL A 43 0.484 0.097 2.742 1.00 0.00 H new ATOM 0 HB VAL A 43 0.191 2.585 1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.057 1.175 -0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.249 1.373 0.496 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.334 -0.146 0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.362 1.203 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.184 -0.116 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.930 1.423 1.363 1.00 0.00 H new ATOM 615 N ALA A 44 1.978 3.016 3.176 1.00 0.00 N ATOM 616 CA ALA A 44 3.245 3.648 3.524 1.00 0.00 C ATOM 617 C ALA A 44 3.677 3.271 4.937 1.00 0.00 C ATOM 618 O ALA A 44 4.816 2.860 5.161 1.00 0.00 O ATOM 619 CB ALA A 44 3.136 5.159 3.388 1.00 0.00 C ATOM 0 H ALA A 44 1.188 3.659 3.118 1.00 0.00 H new ATOM 0 HA ALA A 44 4.005 3.286 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.089 5.618 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.882 5.414 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.359 5.529 4.056 1.00 0.00 H new ATOM 625 N LYS A 45 2.760 3.414 5.888 1.00 0.00 N ATOM 626 CA LYS A 45 3.045 3.089 7.281 1.00 0.00 C ATOM 627 C LYS A 45 3.670 1.702 7.398 1.00 0.00 C ATOM 628 O LYS A 45 4.367 1.405 8.369 1.00 0.00 O ATOM 629 CB LYS A 45 1.763 3.154 8.113 1.00 0.00 C ATOM 630 CG LYS A 45 1.983 2.883 9.592 1.00 0.00 C ATOM 631 CD LYS A 45 2.727 4.025 10.263 1.00 0.00 C ATOM 632 CE LYS A 45 3.006 3.724 11.727 1.00 0.00 C ATOM 633 NZ LYS A 45 4.009 2.634 11.888 1.00 0.00 N ATOM 0 H LYS A 45 1.813 3.753 5.720 1.00 0.00 H new ATOM 0 HA LYS A 45 3.756 3.822 7.662 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.313 4.140 7.996 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.049 2.429 7.722 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.021 2.736 10.083 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.548 1.959 9.713 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.667 4.204 9.742 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.139 4.940 10.184 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.368 4.626 12.221 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.078 3.440 12.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.311 2.584 12.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.584 1.727 11.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.834 2.829 11.285 1.00 0.00 H new ATOM 647 N TYR A 46 3.418 0.858 6.404 1.00 0.00 N ATOM 648 CA TYR A 46 3.956 -0.497 6.397 1.00 0.00 C ATOM 649 C TYR A 46 5.242 -0.569 5.579 1.00 0.00 C ATOM 650 O TYR A 46 6.066 -1.463 5.772 1.00 0.00 O ATOM 651 CB TYR A 46 2.924 -1.475 5.833 1.00 0.00 C ATOM 652 CG TYR A 46 3.148 -2.907 6.263 1.00 0.00 C ATOM 653 CD1 TYR A 46 3.089 -3.268 7.604 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.419 -3.899 5.329 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.293 -4.575 8.001 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.623 -5.209 5.718 1.00 0.00 C ATOM 657 CZ TYR A 46 3.560 -5.542 7.055 1.00 0.00 C ATOM 658 OH TYR A 46 3.763 -6.845 7.447 1.00 0.00 O ATOM 0 H TYR A 46 2.844 1.088 5.593 1.00 0.00 H new ATOM 0 HA TYR A 46 4.186 -0.775 7.426 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.929 -1.161 6.148 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.945 -1.424 4.744 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.880 -2.514 8.348 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.471 -3.642 4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.244 -4.838 9.047 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.831 -5.968 4.979 1.00 0.00 H new ATOM 0 HH TYR A 46 3.938 -7.400 6.659 1.00 0.00 H new ATOM 668 N PHE A 47 5.407 0.381 4.664 1.00 0.00 N ATOM 669 CA PHE A 47 6.592 0.427 3.815 1.00 0.00 C ATOM 670 C PHE A 47 7.347 1.739 4.006 1.00 0.00 C ATOM 671 O PHE A 47 7.873 2.309 3.051 1.00 0.00 O ATOM 672 CB PHE A 47 6.199 0.262 2.346 1.00 0.00 C ATOM 673 CG PHE A 47 5.397 -0.980 2.076 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.818 -2.210 2.554 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.222 -0.916 1.344 1.00 0.00 C ATOM 676 CE1 PHE A 47 5.082 -3.354 2.308 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.482 -2.056 1.095 1.00 0.00 C ATOM 678 CZ PHE A 47 3.914 -3.277 1.576 1.00 0.00 C ATOM 0 H PHE A 47 4.735 1.129 4.492 1.00 0.00 H new ATOM 0 HA PHE A 47 7.247 -0.395 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.623 1.132 2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.102 0.241 1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.732 -2.276 3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.881 0.036 0.964 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.420 -4.307 2.688 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.567 -1.993 0.525 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.339 -4.170 1.380 1.00 0.00 H new ATOM 688 N GLN A 48 7.395 2.212 5.248 1.00 0.00 N ATOM 689 CA GLN A 48 8.085 3.457 5.564 1.00 0.00 C ATOM 690 C GLN A 48 9.365 3.186 6.347 1.00 0.00 C ATOM 691 O GLN A 48 10.328 3.949 6.266 1.00 0.00 O ATOM 692 CB GLN A 48 7.169 4.382 6.366 1.00 0.00 C ATOM 693 CG GLN A 48 6.771 3.820 7.721 1.00 0.00 C ATOM 694 CD GLN A 48 6.363 4.899 8.705 1.00 0.00 C ATOM 695 OE1 GLN A 48 5.290 5.615 8.387 1.00 0.00 O flip ATOM 696 NE2 GLN A 48 7.005 5.088 9.738 1.00 0.00 N flip ATOM 0 H GLN A 48 6.965 1.752 6.050 1.00 0.00 H new ATOM 0 HA GLN A 48 8.351 3.944 4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.671 5.339 6.512 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.268 4.580 5.785 1.00 0.00 H new ATOM 0 HG2 GLN A 48 5.945 3.121 7.591 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.606 3.254 8.134 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.823 4.514 9.942 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.719 5.819 10.390 1.00 0.00 H new ATOM 755 N PRO A 53 9.455 -2.700 -0.084 1.00 0.00 N ATOM 756 CA PRO A 53 8.044 -2.918 0.251 1.00 0.00 C ATOM 757 C PRO A 53 7.547 -4.288 -0.200 1.00 0.00 C ATOM 758 O PRO A 53 7.535 -4.593 -1.393 1.00 0.00 O ATOM 759 CB PRO A 53 7.322 -1.808 -0.516 1.00 0.00 C ATOM 760 CG PRO A 53 8.227 -1.483 -1.655 1.00 0.00 C ATOM 761 CD PRO A 53 9.626 -1.692 -1.144 1.00 0.00 C ATOM 0 HA PRO A 53 7.871 -2.893 1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.346 -2.141 -0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.152 -0.936 0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.024 -2.127 -2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.082 -0.455 -1.988 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.293 -2.045 -1.931 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.054 -0.768 -0.755 1.00 0.00 H new ATOM 769 N ARG A 54 7.137 -5.109 0.761 1.00 0.00 N ATOM 770 CA ARG A 54 6.639 -6.446 0.462 1.00 0.00 C ATOM 771 C ARG A 54 5.199 -6.609 0.939 1.00 0.00 C ATOM 772 O ARG A 54 4.886 -6.354 2.102 1.00 0.00 O ATOM 773 CB ARG A 54 7.528 -7.503 1.121 1.00 0.00 C ATOM 774 CG ARG A 54 8.917 -7.596 0.511 1.00 0.00 C ATOM 775 CD ARG A 54 8.957 -8.597 -0.634 1.00 0.00 C ATOM 776 NE ARG A 54 10.324 -8.890 -1.057 1.00 0.00 N ATOM 777 CZ ARG A 54 10.674 -10.004 -1.690 1.00 0.00 C ATOM 778 NH1 ARG A 54 9.763 -10.925 -1.972 1.00 0.00 N ATOM 779 NH2 ARG A 54 11.938 -10.199 -2.043 1.00 0.00 N ATOM 0 H ARG A 54 7.140 -4.872 1.753 1.00 0.00 H new ATOM 0 HA ARG A 54 6.663 -6.582 -0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.621 -7.276 2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.041 -8.475 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.223 -6.615 0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.633 -7.890 1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.467 -9.521 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.392 -8.204 -1.479 1.00 0.00 H new ATOM 0 HE ARG A 54 11.049 -8.202 -0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.790 -10.779 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.035 -11.779 -2.458 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.642 -9.493 -1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.206 -11.055 -2.529 1.00 0.00 H new ATOM 793 N CYS A 55 4.326 -7.035 0.032 1.00 0.00 N ATOM 794 CA CYS A 55 2.919 -7.232 0.358 1.00 0.00 C ATOM 795 C CYS A 55 2.765 -8.065 1.627 1.00 0.00 C ATOM 796 O CYS A 55 3.313 -9.160 1.751 1.00 0.00 O ATOM 797 CB CYS A 55 2.195 -7.915 -0.804 1.00 0.00 C ATOM 798 SG CYS A 55 0.387 -8.005 -0.604 1.00 0.00 S ATOM 0 H CYS A 55 4.569 -7.250 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 55 2.472 -6.253 0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.422 -7.378 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.588 -8.925 -0.919 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.181 -7.983 -1.773 1.00 0.00 H new ATOM 803 N PRO A 56 2.002 -7.534 2.594 1.00 0.00 N ATOM 804 CA PRO A 56 1.758 -8.211 3.871 1.00 0.00 C ATOM 805 C PRO A 56 0.873 -9.444 3.714 1.00 0.00 C ATOM 806 O PRO A 56 0.483 -10.070 4.699 1.00 0.00 O ATOM 807 CB PRO A 56 1.045 -7.146 4.707 1.00 0.00 C ATOM 808 CG PRO A 56 0.403 -6.247 3.708 1.00 0.00 C ATOM 809 CD PRO A 56 1.318 -6.232 2.515 1.00 0.00 C ATOM 0 HA PRO A 56 2.681 -8.578 4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.305 -7.593 5.370 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.748 -6.600 5.336 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.588 -6.611 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.273 -5.243 4.113 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.762 -6.126 1.583 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.025 -5.403 2.561 1.00 0.00 H new ATOM 817 N HIS A 57 0.561 -9.787 2.468 1.00 0.00 N ATOM 818 CA HIS A 57 -0.277 -10.946 2.182 1.00 0.00 C ATOM 819 C HIS A 57 0.522 -12.030 1.465 1.00 0.00 C ATOM 820 O HIS A 57 0.723 -13.122 1.997 1.00 0.00 O ATOM 821 CB HIS A 57 -1.480 -10.535 1.331 1.00 0.00 C ATOM 822 CG HIS A 57 -2.477 -11.635 1.132 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.553 -12.600 0.186 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.557 -11.832 1.967 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.667 -13.355 0.463 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.254 -12.871 1.543 1.00 0.00 N flip ATOM 0 H HIS A 57 0.876 -9.279 1.641 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.633 -11.349 3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -1.976 -9.687 1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.127 -10.195 0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -3.795 -11.231 2.832 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.007 -14.206 -0.109 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.102 -13.237 1.976 1.00 0.00 H new ATOM 834 N CYS A 58 0.973 -11.722 0.254 1.00 0.00 N ATOM 835 CA CYS A 58 1.749 -12.669 -0.538 1.00 0.00 C ATOM 836 C CYS A 58 3.239 -12.540 -0.234 1.00 0.00 C ATOM 837 O CYS A 58 4.009 -13.476 -0.444 1.00 0.00 O ATOM 838 CB CYS A 58 1.500 -12.444 -2.030 1.00 0.00 C ATOM 839 SG CYS A 58 1.723 -10.718 -2.569 1.00 0.00 S ATOM 0 H CYS A 58 0.814 -10.823 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 58 1.428 -13.676 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.175 -13.082 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.485 -12.760 -2.270 1.00 0.00 H new ATOM 0 HG CYS A 58 1.004 -9.934 -1.822 1.00 0.00 H new ATOM 844 N ASN A 59 3.637 -11.372 0.260 1.00 0.00 N ATOM 845 CA ASN A 59 5.035 -11.120 0.593 1.00 0.00 C ATOM 846 C ASN A 59 5.875 -10.967 -0.672 1.00 0.00 C ATOM 847 O ASN A 59 7.012 -11.435 -0.733 1.00 0.00 O ATOM 848 CB ASN A 59 5.589 -12.256 1.454 1.00 0.00 C ATOM 849 CG ASN A 59 6.906 -11.892 2.113 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.925 -12.545 1.891 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.889 -10.845 2.929 1.00 0.00 N ATOM 0 H ASN A 59 3.012 -10.586 0.438 1.00 0.00 H new ATOM 0 HA ASN A 59 5.087 -10.189 1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.860 -12.514 2.222 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.728 -13.143 0.835 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.744 -10.553 3.402 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.021 -10.333 3.083 1.00 0.00 H new ATOM 858 N ASP A 60 5.308 -10.311 -1.677 1.00 0.00 N ATOM 859 CA ASP A 60 6.005 -10.095 -2.940 1.00 0.00 C ATOM 860 C ASP A 60 6.313 -8.615 -3.144 1.00 0.00 C ATOM 861 O ASP A 60 5.699 -7.750 -2.518 1.00 0.00 O ATOM 862 CB ASP A 60 5.166 -10.620 -4.106 1.00 0.00 C ATOM 863 CG ASP A 60 5.799 -10.327 -5.452 1.00 0.00 C ATOM 864 OD1 ASP A 60 5.611 -9.203 -5.963 1.00 0.00 O ATOM 865 OD2 ASP A 60 6.481 -11.221 -5.995 1.00 0.00 O ATOM 0 H ASP A 60 4.367 -9.919 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 60 6.947 -10.642 -2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.031 -11.696 -3.997 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.174 -10.169 -4.068 1.00 0.00 H new ATOM 870 N TYR A 61 7.267 -8.331 -4.024 1.00 0.00 N ATOM 871 CA TYR A 61 7.659 -6.955 -4.308 1.00 0.00 C ATOM 872 C TYR A 61 6.454 -6.123 -4.736 1.00 0.00 C ATOM 873 O TYR A 61 5.696 -6.518 -5.622 1.00 0.00 O ATOM 874 CB TYR A 61 8.729 -6.924 -5.401 1.00 0.00 C ATOM 875 CG TYR A 61 8.979 -5.543 -5.964 1.00 0.00 C ATOM 876 CD1 TYR A 61 8.154 -5.012 -6.947 1.00 0.00 C ATOM 877 CD2 TYR A 61 10.040 -4.769 -5.511 1.00 0.00 C ATOM 878 CE1 TYR A 61 8.379 -3.751 -7.465 1.00 0.00 C ATOM 879 CE2 TYR A 61 10.272 -3.506 -6.022 1.00 0.00 C ATOM 880 CZ TYR A 61 9.439 -3.002 -6.999 1.00 0.00 C ATOM 881 OH TYR A 61 9.666 -1.745 -7.511 1.00 0.00 O ATOM 0 H TYR A 61 7.783 -9.034 -4.553 1.00 0.00 H new ATOM 0 HA TYR A 61 8.069 -6.524 -3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 61 9.662 -7.317 -4.996 1.00 0.00 H new ATOM 0 HB3 TYR A 61 8.429 -7.589 -6.211 1.00 0.00 H new ATOM 0 HD1 TYR A 61 7.322 -5.595 -7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 61 10.695 -5.161 -4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 61 7.729 -3.354 -8.230 1.00 0.00 H new ATOM 0 HE2 TYR A 61 11.101 -2.917 -5.658 1.00 0.00 H new ATOM 0 HH TYR A 61 10.450 -1.351 -7.075 1.00 0.00 H new ATOM 891 N TRP A 62 6.285 -4.969 -4.101 1.00 0.00 N ATOM 892 CA TRP A 62 5.173 -4.079 -4.415 1.00 0.00 C ATOM 893 C TRP A 62 5.244 -3.611 -5.865 1.00 0.00 C ATOM 894 O TRP A 62 6.184 -2.932 -6.278 1.00 0.00 O ATOM 895 CB TRP A 62 5.178 -2.872 -3.476 1.00 0.00 C ATOM 896 CG TRP A 62 3.831 -2.234 -3.323 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.520 -0.918 -3.517 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.613 -2.883 -2.941 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.183 -0.711 -3.279 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.604 -1.901 -2.925 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.276 -4.199 -2.614 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.284 -2.195 -2.593 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.966 -4.490 -2.284 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.017 -3.491 -2.277 1.00 0.00 C ATOM 0 H TRP A 62 6.904 -4.627 -3.366 1.00 0.00 H new ATOM 0 HA TRP A 62 4.245 -4.634 -4.276 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.538 -3.185 -2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.883 -2.131 -3.852 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.222 -0.153 -3.814 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.700 0.184 -3.354 1.00 0.00 H new ATOM 0 HE3 TRP A 62 3.027 -4.976 -2.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.475 -1.427 -2.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.695 -5.504 -2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.033 -3.750 -2.017 1.00 0.00 H new ATOM 915 N PRO A 63 4.227 -3.982 -6.658 1.00 0.00 N ATOM 916 CA PRO A 63 4.151 -3.610 -8.073 1.00 0.00 C ATOM 917 C PRO A 63 3.889 -2.120 -8.268 1.00 0.00 C ATOM 918 O PRO A 63 4.371 -1.515 -9.226 1.00 0.00 O ATOM 919 CB PRO A 63 2.970 -4.433 -8.594 1.00 0.00 C ATOM 920 CG PRO A 63 2.124 -4.681 -7.393 1.00 0.00 C ATOM 921 CD PRO A 63 3.073 -4.792 -6.233 1.00 0.00 C ATOM 0 HA PRO A 63 5.087 -3.805 -8.596 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.418 -3.892 -9.362 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.306 -5.368 -9.042 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.415 -3.867 -7.240 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.541 -5.595 -7.509 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.630 -4.409 -5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.357 -5.827 -6.043 1.00 0.00 H new ATOM 929 N HIS A 64 3.123 -1.534 -7.353 1.00 0.00 N ATOM 930 CA HIS A 64 2.798 -0.114 -7.425 1.00 0.00 C ATOM 931 C HIS A 64 3.810 0.715 -6.640 1.00 0.00 C ATOM 932 O HIS A 64 4.746 0.174 -6.051 1.00 0.00 O ATOM 933 CB HIS A 64 1.389 0.136 -6.885 1.00 0.00 C ATOM 934 CG HIS A 64 0.784 1.420 -7.363 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.353 2.504 -6.677 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.560 1.697 -8.695 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.117 3.408 -7.598 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 0.020 2.897 -8.808 1.00 0.00 N flip ATOM 0 H HIS A 64 2.716 -2.020 -6.554 1.00 0.00 H new ATOM 0 HA HIS A 64 2.838 0.190 -8.471 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.744 -0.692 -7.179 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.422 0.143 -5.796 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.790 1.036 -9.517 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.531 4.379 -7.370 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.246 3.352 -9.681 1.00 0.00 H new ATOM 946 N GLU A 65 3.616 2.030 -6.638 1.00 0.00 N ATOM 947 CA GLU A 65 4.514 2.933 -5.927 1.00 0.00 C ATOM 948 C GLU A 65 4.098 3.075 -4.465 1.00 0.00 C ATOM 949 O GLU A 65 2.991 2.691 -4.084 1.00 0.00 O ATOM 950 CB GLU A 65 4.529 4.307 -6.600 1.00 0.00 C ATOM 951 CG GLU A 65 3.187 5.018 -6.562 1.00 0.00 C ATOM 952 CD GLU A 65 3.048 6.059 -7.656 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.056 6.725 -7.972 1.00 0.00 O ATOM 954 OE2 GLU A 65 1.932 6.207 -8.196 1.00 0.00 O ATOM 0 H GLU A 65 2.846 2.494 -7.120 1.00 0.00 H new ATOM 0 HA GLU A 65 5.517 2.508 -5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.276 4.933 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.840 4.190 -7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.388 4.283 -6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.061 5.497 -5.591 1.00 0.00 H new ATOM 961 N ILE A 66 4.992 3.628 -3.653 1.00 0.00 N ATOM 962 CA ILE A 66 4.718 3.821 -2.234 1.00 0.00 C ATOM 963 C ILE A 66 4.198 5.228 -1.961 1.00 0.00 C ATOM 964 O ILE A 66 4.828 6.227 -2.309 1.00 0.00 O ATOM 965 CB ILE A 66 5.975 3.575 -1.379 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.478 2.143 -1.574 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.678 3.843 0.088 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.454 1.088 -1.216 1.00 0.00 C ATOM 0 H ILE A 66 5.912 3.950 -3.953 1.00 0.00 H new ATOM 0 HA ILE A 66 3.954 3.094 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 66 6.757 4.262 -1.702 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.776 2.010 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.370 1.994 -0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.576 3.665 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.361 4.879 0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.883 3.178 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.880 0.098 -1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.173 1.194 -0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.571 1.211 -1.843 1.00 0.00 H new ATOM 980 N PRO A 67 3.022 5.311 -1.322 1.00 0.00 N ATOM 981 CA PRO A 67 2.393 6.592 -0.985 1.00 0.00 C ATOM 982 C PRO A 67 3.150 7.341 0.106 1.00 0.00 C ATOM 983 O PRO A 67 4.026 6.780 0.766 1.00 0.00 O ATOM 984 CB PRO A 67 1.004 6.184 -0.488 1.00 0.00 C ATOM 985 CG PRO A 67 1.172 4.788 0.004 1.00 0.00 C ATOM 986 CD PRO A 67 2.217 4.161 -0.877 1.00 0.00 C ATOM 0 HA PRO A 67 2.374 7.273 -1.836 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.658 6.845 0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.266 6.235 -1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.484 4.777 1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.232 4.238 -0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.820 3.435 -0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.769 3.634 -1.719 1.00 0.00 H new ATOM 994 N LYS A 68 2.809 8.611 0.291 1.00 0.00 N ATOM 995 CA LYS A 68 3.455 9.438 1.304 1.00 0.00 C ATOM 996 C LYS A 68 3.532 8.703 2.638 1.00 0.00 C ATOM 997 O LYS A 68 2.685 7.864 2.945 1.00 0.00 O ATOM 998 CB LYS A 68 2.695 10.755 1.477 1.00 0.00 C ATOM 999 CG LYS A 68 1.429 10.622 2.307 1.00 0.00 C ATOM 1000 CD LYS A 68 0.231 10.268 1.442 1.00 0.00 C ATOM 1001 CE LYS A 68 -1.076 10.453 2.198 1.00 0.00 C ATOM 1002 NZ LYS A 68 -1.396 11.892 2.409 1.00 0.00 N ATOM 0 H LYS A 68 2.088 9.091 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 68 4.470 9.653 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.353 11.485 1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.435 11.147 0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 68 1.570 9.854 3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 68 1.237 11.558 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.228 10.893 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 68 0.316 9.234 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.886 9.978 1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.012 9.950 3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.383 11.986 2.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.762 12.286 3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.267 12.411 1.517 1.00 0.00 H new