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 158:sc= -0.622 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 34 CYS SG : rot -51:sc= -2.91! USER MOD Set 1.4: A 55 CYS SG : rot 106:sc= 0.843 USER MOD Set 1.5: A 57 HIS :FLIP no HE2:sc= -0.719 F(o=-6.7,f=-4) USER MOD Set 1.6: A 58 CYS SG : rot -54:sc= -0.607 USER MOD Set 2.1: A 29 GLN : amide:sc= -1.22 K(o=-2.5,f=-12!) USER MOD Set 2.2: A 64 HIS :FLIP no HD1:sc= -1.23 F(o=-6.9,f=-2.5) USER MOD Set 3.1: A 18 CYS SG : rot -142:sc= -0.114 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.37 USER MOD Set 3.3: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 39 HIS : no HE2:sc= -2.18! C(o=-5.4!,f=-13!) USER MOD Set 3.5: A 42 CYS SG : rot 170:sc= -1.74! USER MOD Single : A 19 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.22) USER MOD Single : A 22 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.2) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.278 USER MOD Single : A 38 MET CE :methyl 164:sc= -3.55! (180deg=-3.88!) USER MOD Single : A 45 LYS NZ :NH3+ 150:sc= -0.121 (180deg=-1.63!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= 0.642 F(o=0,f=0.64) USER MOD Single : A 59 ASN : amide:sc= -0.378 K(o=-0.38,f=-1.1) 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 -12.265 -4.334 1.358 1.00 0.00 N ATOM 215 CA ILE A 17 -11.831 -4.187 2.741 1.00 0.00 C ATOM 216 C ILE A 17 -10.310 -4.131 2.838 1.00 0.00 C ATOM 217 O ILE A 17 -9.607 -4.896 2.178 1.00 0.00 O ATOM 218 CB ILE A 17 -12.348 -5.343 3.619 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.873 -5.429 3.540 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.897 -5.156 5.060 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.576 -4.182 4.029 1.00 0.00 C ATOM 0 HA ILE A 17 -12.250 -3.249 3.105 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.930 -6.278 3.246 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -14.165 -5.619 2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.211 -6.281 4.129 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.270 -5.980 5.668 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.808 -5.139 5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.290 -4.215 5.445 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.654 -4.315 3.944 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.314 -4.002 5.072 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.267 -3.329 3.425 1.00 0.00 H new ATOM 233 N CYS A 18 -9.809 -3.221 3.666 1.00 0.00 N ATOM 234 CA CYS A 18 -8.371 -3.065 3.852 1.00 0.00 C ATOM 235 C CYS A 18 -7.758 -4.332 4.441 1.00 0.00 C ATOM 236 O CYS A 18 -8.470 -5.219 4.910 1.00 0.00 O ATOM 237 CB CYS A 18 -8.080 -1.873 4.765 1.00 0.00 C ATOM 238 SG CYS A 18 -6.340 -1.333 4.752 1.00 0.00 S ATOM 0 H CYS A 18 -10.378 -2.580 4.219 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.921 -2.885 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.711 -1.037 4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.361 -2.134 5.785 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.987 -0.978 5.952 1.00 0.00 H new ATOM 243 N ASN A 19 -6.431 -4.409 4.412 1.00 0.00 N ATOM 244 CA ASN A 19 -5.721 -5.568 4.943 1.00 0.00 C ATOM 245 C ASN A 19 -4.931 -5.195 6.194 1.00 0.00 C ATOM 246 O ASN A 19 -4.529 -6.065 6.967 1.00 0.00 O ATOM 247 CB ASN A 19 -4.780 -6.144 3.884 1.00 0.00 C ATOM 248 CG ASN A 19 -4.302 -7.540 4.233 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.638 -7.744 5.250 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.638 -8.509 3.390 1.00 0.00 N ATOM 0 H ASN A 19 -5.826 -3.684 4.027 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.459 -6.324 5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.292 -6.168 2.922 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.919 -5.486 3.771 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.345 -9.469 3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.189 -8.294 2.559 1.00 0.00 H new ATOM 257 N ILE A 20 -4.713 -3.899 6.385 1.00 0.00 N ATOM 258 CA ILE A 20 -3.973 -3.411 7.542 1.00 0.00 C ATOM 259 C ILE A 20 -4.907 -3.131 8.714 1.00 0.00 C ATOM 260 O ILE A 20 -4.610 -3.482 9.857 1.00 0.00 O ATOM 261 CB ILE A 20 -3.187 -2.129 7.209 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.181 -2.399 6.088 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.479 -1.605 8.449 1.00 0.00 C ATOM 264 CD1 ILE A 20 -1.029 -3.283 6.510 1.00 0.00 C ATOM 0 H ILE A 20 -5.038 -3.167 5.753 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.270 -4.196 7.820 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.889 -1.368 6.867 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.699 -2.866 5.251 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.786 -1.449 5.728 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.928 -0.699 8.198 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.215 -1.380 9.220 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.786 -2.360 8.819 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.356 -3.432 5.665 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.486 -2.808 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.413 -4.248 6.842 1.00 0.00 H new ATOM 276 N CYS A 21 -6.039 -2.499 8.424 1.00 0.00 N ATOM 277 CA CYS A 21 -7.019 -2.172 9.453 1.00 0.00 C ATOM 278 C CYS A 21 -8.328 -2.919 9.213 1.00 0.00 C ATOM 279 O CYS A 21 -9.130 -3.099 10.131 1.00 0.00 O ATOM 280 CB CYS A 21 -7.277 -0.664 9.480 1.00 0.00 C ATOM 281 SG CYS A 21 -7.980 -0.002 7.936 1.00 0.00 S ATOM 0 H CYS A 21 -6.301 -2.203 7.484 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.615 -2.482 10.417 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.956 -0.437 10.302 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.339 -0.149 9.690 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.164 1.279 8.057 1.00 0.00 H new ATOM 286 N HIS A 22 -8.538 -3.352 7.974 1.00 0.00 N ATOM 287 CA HIS A 22 -9.749 -4.081 7.614 1.00 0.00 C ATOM 288 C HIS A 22 -10.962 -3.156 7.623 1.00 0.00 C ATOM 289 O HIS A 22 -12.037 -3.530 8.093 1.00 0.00 O ATOM 290 CB HIS A 22 -9.974 -5.246 8.578 1.00 0.00 C ATOM 291 CG HIS A 22 -8.735 -6.038 8.860 1.00 0.00 C ATOM 292 ND1 HIS A 22 -8.536 -6.730 10.036 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.627 -6.246 8.111 1.00 0.00 C ATOM 294 CE1 HIS A 22 -7.359 -7.328 9.998 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.787 -7.051 8.840 1.00 0.00 N ATOM 0 H HIS A 22 -7.886 -3.211 7.203 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.621 -4.474 6.605 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -10.369 -4.859 9.517 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.733 -5.909 8.162 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.439 -5.852 7.123 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.936 -7.940 10.781 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.871 -7.381 8.537 1.00 0.00 H new ATOM 303 N SER A 23 -10.782 -1.946 7.102 1.00 0.00 N ATOM 304 CA SER A 23 -11.861 -0.966 7.055 1.00 0.00 C ATOM 305 C SER A 23 -12.261 -0.667 5.613 1.00 0.00 C ATOM 306 O SER A 23 -11.420 -0.658 4.712 1.00 0.00 O ATOM 307 CB SER A 23 -11.436 0.325 7.756 1.00 0.00 C ATOM 308 OG SER A 23 -11.429 0.163 9.164 1.00 0.00 O ATOM 0 H SER A 23 -9.900 -1.621 6.707 1.00 0.00 H new ATOM 0 HA SER A 23 -12.723 -1.386 7.573 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.443 0.617 7.416 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.116 1.132 7.483 1.00 0.00 H new ATOM 0 HG SER A 23 -11.152 1.002 9.588 1.00 0.00 H new ATOM 314 N LEU A 24 -13.549 -0.424 5.401 1.00 0.00 N ATOM 315 CA LEU A 24 -14.063 -0.124 4.069 1.00 0.00 C ATOM 316 C LEU A 24 -13.273 1.010 3.424 1.00 0.00 C ATOM 317 O LEU A 24 -13.113 2.082 4.009 1.00 0.00 O ATOM 318 CB LEU A 24 -15.544 0.249 4.144 1.00 0.00 C ATOM 319 CG LEU A 24 -16.388 -0.104 2.919 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.896 0.654 1.695 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.359 -1.604 2.666 1.00 0.00 C ATOM 0 H LEU A 24 -14.258 -0.429 6.135 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.951 -1.017 3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.979 -0.244 5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.619 1.323 4.315 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.419 0.192 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.509 0.390 0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.969 1.726 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.857 0.390 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.965 -1.837 1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.332 -1.924 2.492 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.760 -2.127 3.534 1.00 0.00 H new ATOM 333 N LEU A 25 -12.782 0.768 2.213 1.00 0.00 N ATOM 334 CA LEU A 25 -12.011 1.770 1.486 1.00 0.00 C ATOM 335 C LEU A 25 -12.586 1.994 0.091 1.00 0.00 C ATOM 336 O LEU A 25 -13.410 1.211 -0.384 1.00 0.00 O ATOM 337 CB LEU A 25 -10.547 1.339 1.383 1.00 0.00 C ATOM 338 CG LEU A 25 -10.300 -0.083 0.879 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.604 -0.184 -0.608 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.866 -0.508 1.162 1.00 0.00 C ATOM 0 H LEU A 25 -12.904 -0.113 1.714 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.070 2.708 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.031 2.033 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.090 1.439 2.367 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.970 -0.758 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.422 -1.203 -0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.648 0.077 -0.785 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.960 0.502 -1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.708 -1.523 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.179 0.171 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.682 -0.477 2.236 1.00 0.00 H new ATOM 352 N ILE A 26 -12.145 3.064 -0.561 1.00 0.00 N ATOM 353 CA ILE A 26 -12.614 3.388 -1.903 1.00 0.00 C ATOM 354 C ILE A 26 -11.451 3.477 -2.885 1.00 0.00 C ATOM 355 O ILE A 26 -11.346 2.673 -3.810 1.00 0.00 O ATOM 356 CB ILE A 26 -13.391 4.718 -1.922 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.596 4.644 -0.982 1.00 0.00 C ATOM 358 CG2 ILE A 26 -13.836 5.051 -3.338 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.048 5.995 -0.472 1.00 0.00 C ATOM 0 H ILE A 26 -11.464 3.722 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.282 2.582 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.731 5.512 -1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.425 4.166 -1.504 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.345 4.009 -0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.384 5.993 -3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -12.962 5.141 -3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.482 4.257 -3.713 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.906 5.866 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.234 6.467 0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.330 6.626 -1.315 1.00 0.00 H new ATOM 371 N GLN A 27 -10.581 4.459 -2.675 1.00 0.00 N ATOM 372 CA GLN A 27 -9.424 4.652 -3.542 1.00 0.00 C ATOM 373 C GLN A 27 -8.126 4.553 -2.748 1.00 0.00 C ATOM 374 O GLN A 27 -7.840 5.396 -1.899 1.00 0.00 O ATOM 375 CB GLN A 27 -9.506 6.009 -4.242 1.00 0.00 C ATOM 376 CG GLN A 27 -10.289 5.976 -5.545 1.00 0.00 C ATOM 377 CD GLN A 27 -10.824 7.339 -5.939 1.00 0.00 C ATOM 378 OE1 GLN A 27 -11.931 7.718 -5.556 1.00 0.00 O ATOM 379 NE2 GLN A 27 -10.039 8.084 -6.708 1.00 0.00 N ATOM 0 H GLN A 27 -10.655 5.133 -1.913 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.429 3.863 -4.294 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.970 6.729 -3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.496 6.366 -4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.647 5.598 -6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.120 5.278 -5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.129 7.730 -7.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.346 9.010 -7.005 1.00 0.00 H new ATOM 388 N GLY A 28 -7.342 3.516 -3.030 1.00 0.00 N ATOM 389 CA GLY A 28 -6.084 3.326 -2.333 1.00 0.00 C ATOM 390 C GLY A 28 -5.084 2.531 -3.148 1.00 0.00 C ATOM 391 O GLY A 28 -4.909 2.779 -4.340 1.00 0.00 O ATOM 0 H GLY A 28 -7.556 2.805 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.657 4.299 -2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.269 2.813 -1.389 1.00 0.00 H new ATOM 395 N GLN A 29 -4.425 1.574 -2.503 1.00 0.00 N ATOM 396 CA GLN A 29 -3.435 0.742 -3.176 1.00 0.00 C ATOM 397 C GLN A 29 -3.853 -0.725 -3.158 1.00 0.00 C ATOM 398 O GLN A 29 -4.538 -1.174 -2.238 1.00 0.00 O ATOM 399 CB GLN A 29 -2.066 0.902 -2.512 1.00 0.00 C ATOM 400 CG GLN A 29 -1.673 2.350 -2.271 1.00 0.00 C ATOM 401 CD GLN A 29 -1.315 3.079 -3.552 1.00 0.00 C ATOM 402 OE1 GLN A 29 -1.928 2.859 -4.597 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.317 3.952 -3.478 1.00 0.00 N ATOM 0 H GLN A 29 -4.559 1.356 -1.516 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.368 1.069 -4.214 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.069 0.372 -1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.310 0.428 -3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.496 2.869 -1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.823 2.383 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.164 4.103 -2.591 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.031 4.471 -4.308 1.00 0.00 H new ATOM 412 N SER A 30 -3.438 -1.467 -4.179 1.00 0.00 N ATOM 413 CA SER A 30 -3.773 -2.882 -4.282 1.00 0.00 C ATOM 414 C SER A 30 -2.565 -3.695 -4.738 1.00 0.00 C ATOM 415 O SER A 30 -1.602 -3.149 -5.278 1.00 0.00 O ATOM 416 CB SER A 30 -4.934 -3.083 -5.258 1.00 0.00 C ATOM 417 OG SER A 30 -4.894 -4.375 -5.840 1.00 0.00 O ATOM 0 H SER A 30 -2.869 -1.112 -4.947 1.00 0.00 H new ATOM 0 HA SER A 30 -4.073 -3.232 -3.294 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.881 -2.945 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.890 -2.326 -6.041 1.00 0.00 H new ATOM 0 HG SER A 30 -5.647 -4.479 -6.458 1.00 0.00 H new ATOM 423 N CYS A 31 -2.622 -5.004 -4.515 1.00 0.00 N ATOM 424 CA CYS A 31 -1.534 -5.894 -4.901 1.00 0.00 C ATOM 425 C CYS A 31 -1.886 -6.664 -6.170 1.00 0.00 C ATOM 426 O CYS A 31 -2.889 -7.375 -6.219 1.00 0.00 O ATOM 427 CB CYS A 31 -1.223 -6.873 -3.767 1.00 0.00 C ATOM 428 SG CYS A 31 0.258 -7.896 -4.054 1.00 0.00 S ATOM 0 H CYS A 31 -3.411 -5.472 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.652 -5.285 -5.099 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.090 -6.311 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.082 -7.528 -3.621 1.00 0.00 H new ATOM 0 HG CYS A 31 0.713 -8.330 -2.916 1.00 0.00 H new ATOM 433 N GLU A 32 -1.052 -6.517 -7.195 1.00 0.00 N ATOM 434 CA GLU A 32 -1.275 -7.199 -8.465 1.00 0.00 C ATOM 435 C GLU A 32 -0.722 -8.620 -8.424 1.00 0.00 C ATOM 436 O GLU A 32 -0.410 -9.208 -9.461 1.00 0.00 O ATOM 437 CB GLU A 32 -0.624 -6.419 -9.609 1.00 0.00 C ATOM 438 CG GLU A 32 -1.469 -5.262 -10.115 1.00 0.00 C ATOM 439 CD GLU A 32 -1.156 -4.895 -11.553 1.00 0.00 C ATOM 440 OE1 GLU A 32 -1.166 -5.803 -12.411 1.00 0.00 O ATOM 441 OE2 GLU A 32 -0.900 -3.703 -11.820 1.00 0.00 O ATOM 0 H GLU A 32 -0.217 -5.932 -7.171 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.350 -7.251 -8.636 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.339 -6.035 -9.274 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.425 -7.101 -10.436 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.524 -5.524 -10.032 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.306 -4.392 -9.478 1.00 0.00 H new ATOM 448 N THR A 33 -0.601 -9.168 -7.219 1.00 0.00 N ATOM 449 CA THR A 33 -0.084 -10.519 -7.041 1.00 0.00 C ATOM 450 C THR A 33 -1.152 -11.446 -6.472 1.00 0.00 C ATOM 451 O THR A 33 -1.491 -12.464 -7.077 1.00 0.00 O ATOM 452 CB THR A 33 1.141 -10.533 -6.109 1.00 0.00 C ATOM 453 OG1 THR A 33 2.157 -9.664 -6.622 1.00 0.00 O ATOM 454 CG2 THR A 33 1.696 -11.942 -5.966 1.00 0.00 C ATOM 0 H THR A 33 -0.854 -8.696 -6.351 1.00 0.00 H new ATOM 0 HA THR A 33 0.215 -10.875 -8.027 1.00 0.00 H new ATOM 0 HB THR A 33 0.826 -10.182 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.932 -9.677 -6.022 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.561 -11.927 -5.303 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.929 -12.594 -5.548 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.996 -12.316 -6.945 1.00 0.00 H new ATOM 462 N CYS A 34 -1.681 -11.088 -5.307 1.00 0.00 N ATOM 463 CA CYS A 34 -2.711 -11.887 -4.656 1.00 0.00 C ATOM 464 C CYS A 34 -4.075 -11.213 -4.768 1.00 0.00 C ATOM 465 O CYS A 34 -5.068 -11.850 -5.117 1.00 0.00 O ATOM 466 CB CYS A 34 -2.360 -12.109 -3.183 1.00 0.00 C ATOM 467 SG CYS A 34 -2.104 -10.571 -2.240 1.00 0.00 S ATOM 0 H CYS A 34 -1.413 -10.248 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.759 -12.852 -5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.159 -12.682 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.455 -12.714 -3.123 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.261 -9.810 -2.872 1.00 0.00 H new ATOM 472 N GLY A 35 -4.115 -9.917 -4.471 1.00 0.00 N ATOM 473 CA GLY A 35 -5.362 -9.177 -4.545 1.00 0.00 C ATOM 474 C GLY A 35 -5.778 -8.607 -3.203 1.00 0.00 C ATOM 475 O GLY A 35 -6.811 -8.990 -2.653 1.00 0.00 O ATOM 0 H GLY A 35 -3.307 -9.367 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.257 -8.365 -5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.149 -9.833 -4.917 1.00 0.00 H new ATOM 479 N ILE A 36 -4.972 -7.693 -2.675 1.00 0.00 N ATOM 480 CA ILE A 36 -5.263 -7.070 -1.390 1.00 0.00 C ATOM 481 C ILE A 36 -5.153 -5.552 -1.477 1.00 0.00 C ATOM 482 O ILE A 36 -4.199 -5.019 -2.044 1.00 0.00 O ATOM 483 CB ILE A 36 -4.313 -7.580 -0.290 1.00 0.00 C ATOM 484 CG1 ILE A 36 -2.876 -7.144 -0.584 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.400 -9.094 -0.175 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.506 -5.818 0.042 1.00 0.00 C ATOM 0 H ILE A 36 -4.112 -7.367 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.286 -7.343 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.617 -7.145 0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.191 -7.911 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.739 -7.078 -1.663 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.723 -9.439 0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.421 -9.382 0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.119 -9.548 -1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.474 -5.573 -0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.167 -5.039 -0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.610 -5.885 1.125 1.00 0.00 H new ATOM 498 N ARG A 37 -6.136 -4.860 -0.909 1.00 0.00 N ATOM 499 CA ARG A 37 -6.150 -3.402 -0.922 1.00 0.00 C ATOM 500 C ARG A 37 -5.687 -2.842 0.420 1.00 0.00 C ATOM 501 O ARG A 37 -5.892 -3.459 1.465 1.00 0.00 O ATOM 502 CB ARG A 37 -7.553 -2.887 -1.245 1.00 0.00 C ATOM 503 CG ARG A 37 -8.162 -3.517 -2.487 1.00 0.00 C ATOM 504 CD ARG A 37 -9.521 -2.914 -2.809 1.00 0.00 C ATOM 505 NE ARG A 37 -10.229 -3.676 -3.834 1.00 0.00 N ATOM 506 CZ ARG A 37 -10.071 -3.478 -5.138 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.233 -2.548 -5.573 1.00 0.00 N ATOM 508 NH2 ARG A 37 -10.751 -4.212 -6.009 1.00 0.00 N ATOM 0 H ARG A 37 -6.932 -5.285 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.460 -3.064 -1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.206 -3.078 -0.393 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.512 -1.806 -1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.491 -3.376 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.266 -4.592 -2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.125 -2.877 -1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.391 -1.886 -3.147 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.881 -4.400 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.708 -1.983 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.113 -2.398 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.396 -4.929 -5.678 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.629 -4.059 -7.010 1.00 0.00 H new ATOM 522 N MET A 38 -5.062 -1.669 0.382 1.00 0.00 N ATOM 523 CA MET A 38 -4.571 -1.026 1.595 1.00 0.00 C ATOM 524 C MET A 38 -4.690 0.491 1.492 1.00 0.00 C ATOM 525 O MET A 38 -4.307 1.087 0.485 1.00 0.00 O ATOM 526 CB MET A 38 -3.115 -1.419 1.853 1.00 0.00 C ATOM 527 CG MET A 38 -2.927 -2.901 2.137 1.00 0.00 C ATOM 528 SD MET A 38 -1.330 -3.519 1.572 1.00 0.00 S ATOM 529 CE MET A 38 -0.262 -2.959 2.896 1.00 0.00 C ATOM 0 H MET A 38 -4.884 -1.145 -0.475 1.00 0.00 H new ATOM 0 HA MET A 38 -5.184 -1.365 2.430 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.514 -1.144 0.986 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.736 -0.844 2.698 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.022 -3.077 3.209 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.723 -3.464 1.650 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.687 -3.492 2.848 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.083 -1.889 2.791 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.740 -3.154 3.856 1.00 0.00 H new ATOM 539 N HIS A 39 -5.223 1.111 2.541 1.00 0.00 N ATOM 540 CA HIS A 39 -5.391 2.560 2.568 1.00 0.00 C ATOM 541 C HIS A 39 -4.070 3.266 2.278 1.00 0.00 C ATOM 542 O HIS A 39 -3.009 2.641 2.270 1.00 0.00 O ATOM 543 CB HIS A 39 -5.935 3.006 3.925 1.00 0.00 C ATOM 544 CG HIS A 39 -7.383 2.680 4.128 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.817 1.500 4.695 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.498 3.389 3.836 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.137 1.497 4.742 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.575 2.631 4.227 1.00 0.00 N ATOM 0 H HIS A 39 -5.546 0.633 3.382 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.106 2.833 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.351 2.533 4.714 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.796 4.082 4.027 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.213 0.748 5.026 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.534 4.368 3.381 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.753 0.702 5.135 1.00 0.00 H new ATOM 556 N LEU A 40 -4.143 4.571 2.039 1.00 0.00 N ATOM 557 CA LEU A 40 -2.952 5.362 1.748 1.00 0.00 C ATOM 558 C LEU A 40 -1.981 5.337 2.924 1.00 0.00 C ATOM 559 O LEU A 40 -0.822 4.942 2.795 1.00 0.00 O ATOM 560 CB LEU A 40 -3.342 6.806 1.425 1.00 0.00 C ATOM 561 CG LEU A 40 -3.533 7.134 -0.056 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.203 7.077 -0.791 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.535 6.179 -0.689 1.00 0.00 C ATOM 0 H LEU A 40 -5.013 5.103 2.041 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.457 4.923 0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.269 7.037 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.574 7.467 1.827 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.926 8.147 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.359 7.313 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.515 7.801 -0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.781 6.076 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.658 6.427 -1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.170 5.156 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.495 6.269 -0.180 1.00 0.00 H new ATOM 575 N PRO A 41 -2.463 5.767 4.100 1.00 0.00 N ATOM 576 CA PRO A 41 -1.654 5.801 5.322 1.00 0.00 C ATOM 577 C PRO A 41 -1.342 4.405 5.849 1.00 0.00 C ATOM 578 O PRO A 41 -0.447 4.228 6.677 1.00 0.00 O ATOM 579 CB PRO A 41 -2.540 6.561 6.312 1.00 0.00 C ATOM 580 CG PRO A 41 -3.930 6.339 5.824 1.00 0.00 C ATOM 581 CD PRO A 41 -3.834 6.253 4.326 1.00 0.00 C ATOM 0 HA PRO A 41 -0.682 6.265 5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.412 6.185 7.327 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.292 7.622 6.331 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.349 5.423 6.241 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.585 7.156 6.127 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.576 5.569 3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.999 7.223 3.856 1.00 0.00 H new ATOM 589 N CYS A 42 -2.084 3.415 5.365 1.00 0.00 N ATOM 590 CA CYS A 42 -1.886 2.033 5.787 1.00 0.00 C ATOM 591 C CYS A 42 -0.737 1.388 5.017 1.00 0.00 C ATOM 592 O CYS A 42 0.044 0.618 5.577 1.00 0.00 O ATOM 593 CB CYS A 42 -3.169 1.226 5.579 1.00 0.00 C ATOM 594 SG CYS A 42 -4.443 1.516 6.849 1.00 0.00 S ATOM 0 H CYS A 42 -2.828 3.544 4.680 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.633 2.036 6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.584 1.469 4.601 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.920 0.165 5.565 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.559 0.962 6.478 1.00 0.00 H new ATOM 599 N VAL A 43 -0.639 1.709 3.731 1.00 0.00 N ATOM 600 CA VAL A 43 0.415 1.163 2.885 1.00 0.00 C ATOM 601 C VAL A 43 1.779 1.716 3.281 1.00 0.00 C ATOM 602 O VAL A 43 2.748 0.968 3.416 1.00 0.00 O ATOM 603 CB VAL A 43 0.159 1.474 1.398 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.346 1.042 0.550 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.119 0.799 0.925 1.00 0.00 C ATOM 0 H VAL A 43 -1.277 2.345 3.252 1.00 0.00 H new ATOM 0 HA VAL A 43 0.408 0.083 3.029 1.00 0.00 H new ATOM 0 HB VAL A 43 0.036 2.551 1.286 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.147 1.270 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.239 1.577 0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.504 -0.030 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.284 1.030 -0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.028 -0.280 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.962 1.163 1.513 1.00 0.00 H new ATOM 615 N ALA A 44 1.848 3.030 3.467 1.00 0.00 N ATOM 616 CA ALA A 44 3.094 3.683 3.850 1.00 0.00 C ATOM 617 C ALA A 44 3.503 3.295 5.267 1.00 0.00 C ATOM 618 O ALA A 44 4.664 2.975 5.523 1.00 0.00 O ATOM 619 CB ALA A 44 2.955 5.193 3.733 1.00 0.00 C ATOM 0 H ALA A 44 1.056 3.663 3.359 1.00 0.00 H new ATOM 0 HA ALA A 44 3.877 3.348 3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.892 5.668 4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.716 5.458 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.156 5.537 4.390 1.00 0.00 H new ATOM 625 N LYS A 45 2.543 3.327 6.185 1.00 0.00 N ATOM 626 CA LYS A 45 2.803 2.978 7.577 1.00 0.00 C ATOM 627 C LYS A 45 3.493 1.622 7.678 1.00 0.00 C ATOM 628 O LYS A 45 4.263 1.375 8.607 1.00 0.00 O ATOM 629 CB LYS A 45 1.495 2.957 8.371 1.00 0.00 C ATOM 630 CG LYS A 45 1.676 2.579 9.831 1.00 0.00 C ATOM 631 CD LYS A 45 1.556 1.079 10.037 1.00 0.00 C ATOM 632 CE LYS A 45 0.125 0.602 9.841 1.00 0.00 C ATOM 633 NZ LYS A 45 -0.059 -0.803 10.298 1.00 0.00 N ATOM 0 H LYS A 45 1.577 3.591 5.990 1.00 0.00 H new ATOM 0 HA LYS A 45 3.465 3.735 7.998 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.029 3.941 8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.808 2.252 7.904 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.652 2.918 10.177 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.928 3.091 10.436 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.212 0.561 9.338 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.892 0.821 11.041 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.554 1.254 10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.142 0.679 8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.036 -0.935 10.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.128 -1.452 9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.602 -1.004 11.076 1.00 0.00 H new ATOM 647 N TYR A 46 3.214 0.748 6.718 1.00 0.00 N ATOM 648 CA TYR A 46 3.808 -0.584 6.700 1.00 0.00 C ATOM 649 C TYR A 46 5.087 -0.599 5.869 1.00 0.00 C ATOM 650 O TYR A 46 5.902 -1.515 5.978 1.00 0.00 O ATOM 651 CB TYR A 46 2.812 -1.602 6.142 1.00 0.00 C ATOM 652 CG TYR A 46 3.103 -3.025 6.561 1.00 0.00 C ATOM 653 CD1 TYR A 46 3.005 -3.413 7.892 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.474 -3.983 5.625 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.271 -4.712 8.279 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.740 -5.285 6.003 1.00 0.00 C ATOM 657 CZ TYR A 46 3.637 -5.644 7.331 1.00 0.00 C ATOM 658 OH TYR A 46 3.901 -6.940 7.712 1.00 0.00 O ATOM 0 H TYR A 46 2.580 0.938 5.942 1.00 0.00 H new ATOM 0 HA TYR A 46 4.059 -0.856 7.725 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.808 -1.333 6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.817 -1.544 5.054 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.716 -2.686 8.637 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.556 -3.705 4.585 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.193 -4.996 9.318 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.027 -6.018 5.263 1.00 0.00 H new ATOM 0 HH TYR A 46 4.144 -7.470 6.924 1.00 0.00 H new ATOM 668 N PHE A 47 5.257 0.424 5.037 1.00 0.00 N ATOM 669 CA PHE A 47 6.436 0.530 4.186 1.00 0.00 C ATOM 670 C PHE A 47 7.102 1.893 4.347 1.00 0.00 C ATOM 671 O PHE A 47 7.521 2.510 3.368 1.00 0.00 O ATOM 672 CB PHE A 47 6.056 0.305 2.721 1.00 0.00 C ATOM 673 CG PHE A 47 5.285 -0.963 2.490 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.767 -2.176 2.954 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.079 -0.942 1.807 1.00 0.00 C ATOM 676 CE1 PHE A 47 5.060 -3.345 2.743 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.368 -2.108 1.594 1.00 0.00 C ATOM 678 CZ PHE A 47 3.859 -3.311 2.061 1.00 0.00 C ATOM 0 H PHE A 47 4.593 1.191 4.934 1.00 0.00 H new ATOM 0 HA PHE A 47 7.145 -0.239 4.492 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.462 1.150 2.374 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.963 0.284 2.118 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.706 -2.209 3.487 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.691 -0.004 1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.446 -4.284 3.111 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.428 -2.078 1.062 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.306 -4.223 1.894 1.00 0.00 H new ATOM 688 N GLN A 48 7.195 2.357 5.589 1.00 0.00 N ATOM 689 CA GLN A 48 7.808 3.648 5.878 1.00 0.00 C ATOM 690 C GLN A 48 9.314 3.504 6.073 1.00 0.00 C ATOM 691 O GLN A 48 10.098 4.269 5.513 1.00 0.00 O ATOM 692 CB GLN A 48 7.178 4.268 7.126 1.00 0.00 C ATOM 693 CG GLN A 48 7.268 3.381 8.358 1.00 0.00 C ATOM 694 CD GLN A 48 6.624 4.010 9.578 1.00 0.00 C ATOM 695 OE1 GLN A 48 7.170 5.137 10.021 1.00 0.00 O flip ATOM 696 NE2 GLN A 48 5.647 3.489 10.117 1.00 0.00 N flip ATOM 0 H GLN A 48 6.854 1.858 6.411 1.00 0.00 H new ATOM 0 HA GLN A 48 7.631 4.304 5.026 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.668 5.219 7.336 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.130 4.488 6.923 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.786 2.426 8.149 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.315 3.169 8.573 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.260 2.623 9.743 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.225 3.924 10.937 1.00 0.00 H new ATOM 755 N PRO A 53 9.605 -2.865 -0.572 1.00 0.00 N ATOM 756 CA PRO A 53 8.273 -3.135 -0.022 1.00 0.00 C ATOM 757 C PRO A 53 7.816 -4.566 -0.286 1.00 0.00 C ATOM 758 O PRO A 53 8.045 -5.112 -1.366 1.00 0.00 O ATOM 759 CB PRO A 53 7.375 -2.142 -0.765 1.00 0.00 C ATOM 760 CG PRO A 53 8.089 -1.868 -2.043 1.00 0.00 C ATOM 761 CD PRO A 53 9.556 -1.948 -1.723 1.00 0.00 C ATOM 0 HA PRO A 53 8.250 -3.024 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.386 -2.562 -0.947 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.232 -1.229 -0.188 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.816 -2.596 -2.807 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.828 -0.884 -2.433 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.131 -2.331 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.967 -0.969 -1.475 1.00 0.00 H new ATOM 769 N ARG A 54 7.169 -5.168 0.706 1.00 0.00 N ATOM 770 CA ARG A 54 6.681 -6.536 0.581 1.00 0.00 C ATOM 771 C ARG A 54 5.213 -6.629 0.988 1.00 0.00 C ATOM 772 O ARG A 54 4.816 -6.124 2.038 1.00 0.00 O ATOM 773 CB ARG A 54 7.521 -7.481 1.443 1.00 0.00 C ATOM 774 CG ARG A 54 8.894 -7.776 0.862 1.00 0.00 C ATOM 775 CD ARG A 54 9.409 -9.134 1.311 1.00 0.00 C ATOM 776 NE ARG A 54 10.839 -9.288 1.059 1.00 0.00 N ATOM 777 CZ ARG A 54 11.534 -10.368 1.399 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.932 -11.384 2.003 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.832 -10.434 1.136 1.00 0.00 N ATOM 0 H ARG A 54 6.970 -4.730 1.605 1.00 0.00 H new ATOM 0 HA ARG A 54 6.770 -6.833 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.641 -7.044 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.981 -8.419 1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.844 -7.747 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.595 -7.000 1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.213 -9.262 2.375 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.862 -9.920 0.789 1.00 0.00 H new ATOM 0 HE ARG A 54 11.332 -8.524 0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.934 -11.337 2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.467 -12.212 2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.299 -9.655 0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.364 -11.264 1.398 1.00 0.00 H new ATOM 793 N CYS A 55 4.412 -7.278 0.150 1.00 0.00 N ATOM 794 CA CYS A 55 2.988 -7.437 0.421 1.00 0.00 C ATOM 795 C CYS A 55 2.764 -8.200 1.723 1.00 0.00 C ATOM 796 O CYS A 55 3.324 -9.273 1.947 1.00 0.00 O ATOM 797 CB CYS A 55 2.307 -8.170 -0.737 1.00 0.00 C ATOM 798 SG CYS A 55 0.503 -8.341 -0.549 1.00 0.00 S ATOM 0 H CYS A 55 4.725 -7.703 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 55 2.549 -6.444 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.516 -7.636 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.747 -9.162 -0.834 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.097 -7.518 -1.356 1.00 0.00 H new ATOM 803 N PRO A 56 1.925 -7.634 2.603 1.00 0.00 N ATOM 804 CA PRO A 56 1.606 -8.243 3.898 1.00 0.00 C ATOM 805 C PRO A 56 0.760 -9.503 3.753 1.00 0.00 C ATOM 806 O PRO A 56 0.457 -10.176 4.738 1.00 0.00 O ATOM 807 CB PRO A 56 0.816 -7.149 4.620 1.00 0.00 C ATOM 808 CG PRO A 56 0.226 -6.324 3.528 1.00 0.00 C ATOM 809 CD PRO A 56 1.222 -6.356 2.402 1.00 0.00 C ATOM 0 HA PRO A 56 2.502 -8.562 4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.041 -7.575 5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.463 -6.551 5.262 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.736 -6.727 3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.048 -5.302 3.863 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.731 -6.317 1.430 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.907 -5.509 2.447 1.00 0.00 H new ATOM 817 N HIS A 57 0.383 -9.818 2.518 1.00 0.00 N ATOM 818 CA HIS A 57 -0.428 -10.999 2.244 1.00 0.00 C ATOM 819 C HIS A 57 0.418 -12.107 1.622 1.00 0.00 C ATOM 820 O HIS A 57 0.669 -13.137 2.248 1.00 0.00 O ATOM 821 CB HIS A 57 -1.588 -10.644 1.313 1.00 0.00 C ATOM 822 CG HIS A 57 -2.585 -11.749 1.149 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.762 -12.640 0.146 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.553 -12.034 2.089 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.822 -13.441 0.495 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.281 -13.054 1.671 1.00 0.00 N flip ATOM 0 H HIS A 57 0.626 -9.272 1.691 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.830 -11.360 3.191 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.097 -9.761 1.701 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.189 -10.378 0.334 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -2.211 -12.705 -0.710 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -3.694 -11.506 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.216 -14.255 -0.096 1.00 0.00 H new ATOM 834 N CYS A 58 0.854 -11.888 0.386 1.00 0.00 N ATOM 835 CA CYS A 58 1.670 -12.866 -0.322 1.00 0.00 C ATOM 836 C CYS A 58 3.141 -12.727 0.060 1.00 0.00 C ATOM 837 O CYS A 58 3.867 -13.716 0.147 1.00 0.00 O ATOM 838 CB CYS A 58 1.507 -12.700 -1.834 1.00 0.00 C ATOM 839 SG CYS A 58 1.867 -11.020 -2.440 1.00 0.00 S ATOM 0 H CYS A 58 0.655 -11.041 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 58 1.330 -13.861 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.166 -13.406 -2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.486 -12.963 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 58 1.156 -10.158 -1.776 1.00 0.00 H new ATOM 844 N ASN A 59 3.572 -11.490 0.288 1.00 0.00 N ATOM 845 CA ASN A 59 4.956 -11.221 0.661 1.00 0.00 C ATOM 846 C ASN A 59 5.899 -11.503 -0.505 1.00 0.00 C ATOM 847 O ASN A 59 6.942 -12.134 -0.334 1.00 0.00 O ATOM 848 CB ASN A 59 5.355 -12.068 1.871 1.00 0.00 C ATOM 849 CG ASN A 59 6.649 -11.598 2.505 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.676 -12.272 2.422 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.606 -10.434 3.144 1.00 0.00 N ATOM 0 H ASN A 59 2.984 -10.660 0.221 1.00 0.00 H new ATOM 0 HA ASN A 59 5.036 -10.166 0.923 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.557 -12.035 2.613 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.461 -13.108 1.563 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.446 -10.066 3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.733 -9.908 3.188 1.00 0.00 H new ATOM 858 N ASP A 60 5.524 -11.032 -1.689 1.00 0.00 N ATOM 859 CA ASP A 60 6.336 -11.232 -2.884 1.00 0.00 C ATOM 860 C ASP A 60 7.033 -9.937 -3.290 1.00 0.00 C ATOM 861 O ASP A 60 8.260 -9.839 -3.245 1.00 0.00 O ATOM 862 CB ASP A 60 5.470 -11.742 -4.036 1.00 0.00 C ATOM 863 CG ASP A 60 6.296 -12.220 -5.214 1.00 0.00 C ATOM 864 OD1 ASP A 60 6.950 -13.277 -5.090 1.00 0.00 O ATOM 865 OD2 ASP A 60 6.288 -11.538 -6.259 1.00 0.00 O ATOM 0 H ASP A 60 4.663 -10.509 -1.847 1.00 0.00 H new ATOM 0 HA ASP A 60 7.098 -11.978 -2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.842 -12.559 -3.681 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.801 -10.946 -4.364 1.00 0.00 H new ATOM 870 N TYR A 61 6.243 -8.946 -3.687 1.00 0.00 N ATOM 871 CA TYR A 61 6.784 -7.658 -4.105 1.00 0.00 C ATOM 872 C TYR A 61 5.663 -6.667 -4.403 1.00 0.00 C ATOM 873 O TYR A 61 4.621 -7.036 -4.943 1.00 0.00 O ATOM 874 CB TYR A 61 7.670 -7.830 -5.340 1.00 0.00 C ATOM 875 CG TYR A 61 8.200 -6.525 -5.892 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.322 -5.920 -5.339 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.578 -5.897 -6.964 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.810 -4.728 -5.839 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.060 -4.706 -7.471 1.00 0.00 C ATOM 880 CZ TYR A 61 9.175 -4.125 -6.905 1.00 0.00 C ATOM 881 OH TYR A 61 9.657 -2.938 -7.407 1.00 0.00 O ATOM 0 H TYR A 61 5.226 -9.010 -3.728 1.00 0.00 H new ATOM 0 HA TYR A 61 7.386 -7.262 -3.287 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.511 -8.476 -5.087 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.100 -8.339 -6.117 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.821 -6.389 -4.504 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.703 -6.348 -7.408 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.683 -4.271 -5.398 1.00 0.00 H new ATOM 0 HE2 TYR A 61 7.566 -4.232 -8.306 1.00 0.00 H new ATOM 0 HH TYR A 61 9.096 -2.648 -8.157 1.00 0.00 H new ATOM 891 N TRP A 62 5.887 -5.407 -4.047 1.00 0.00 N ATOM 892 CA TRP A 62 4.896 -4.361 -4.277 1.00 0.00 C ATOM 893 C TRP A 62 5.063 -3.747 -5.662 1.00 0.00 C ATOM 894 O TRP A 62 6.039 -3.052 -5.946 1.00 0.00 O ATOM 895 CB TRP A 62 5.015 -3.274 -3.207 1.00 0.00 C ATOM 896 CG TRP A 62 3.745 -2.506 -2.997 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.540 -1.179 -3.245 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.507 -3.018 -2.494 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.248 -0.835 -2.927 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.594 -1.946 -2.465 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.080 -4.279 -2.067 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.281 -2.099 -2.025 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.777 -4.428 -1.631 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.110 -3.343 -1.613 1.00 0.00 C ATOM 0 H TRP A 62 6.745 -5.085 -3.599 1.00 0.00 H new ATOM 0 HA TRP A 62 3.906 -4.814 -4.218 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.314 -3.733 -2.265 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.808 -2.581 -3.490 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.284 -0.500 -3.634 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.842 0.096 -3.020 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.756 -5.121 -2.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.404 -1.264 -2.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.436 -5.397 -1.298 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.122 -3.492 -1.267 1.00 0.00 H new ATOM 915 N PRO A 63 4.090 -4.009 -6.548 1.00 0.00 N ATOM 916 CA PRO A 63 4.107 -3.490 -7.919 1.00 0.00 C ATOM 917 C PRO A 63 3.885 -1.983 -7.971 1.00 0.00 C ATOM 918 O PRO A 63 4.556 -1.272 -8.720 1.00 0.00 O ATOM 919 CB PRO A 63 2.945 -4.226 -8.591 1.00 0.00 C ATOM 920 CG PRO A 63 2.023 -4.577 -7.474 1.00 0.00 C ATOM 921 CD PRO A 63 2.898 -4.830 -6.278 1.00 0.00 C ATOM 0 HA PRO A 63 5.069 -3.652 -8.404 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.450 -3.595 -9.329 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.291 -5.118 -9.114 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.320 -3.767 -7.279 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.432 -5.460 -7.719 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.407 -4.533 -5.351 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.151 -5.886 -6.181 1.00 0.00 H new ATOM 929 N HIS A 64 2.939 -1.500 -7.171 1.00 0.00 N ATOM 930 CA HIS A 64 2.629 -0.076 -7.127 1.00 0.00 C ATOM 931 C HIS A 64 3.666 0.680 -6.301 1.00 0.00 C ATOM 932 O HIS A 64 4.572 0.078 -5.725 1.00 0.00 O ATOM 933 CB HIS A 64 1.234 0.146 -6.542 1.00 0.00 C ATOM 934 CG HIS A 64 0.600 1.432 -6.976 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.239 2.525 -6.264 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.265 1.701 -8.286 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.301 3.426 -7.148 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.274 2.905 -8.361 1.00 0.00 N flip ATOM 0 H HIS A 64 2.374 -2.074 -6.545 1.00 0.00 H new ATOM 0 HA HIS A 64 2.652 0.308 -8.147 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.590 -0.684 -6.834 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.299 0.131 -5.454 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.419 1.032 -9.120 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.685 4.402 -6.893 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.612 3.355 -9.211 1.00 0.00 H new ATOM 946 N GLU A 65 3.525 2.001 -6.248 1.00 0.00 N ATOM 947 CA GLU A 65 4.451 2.837 -5.493 1.00 0.00 C ATOM 948 C GLU A 65 3.981 3.005 -4.051 1.00 0.00 C ATOM 949 O GLU A 65 2.827 2.724 -3.726 1.00 0.00 O ATOM 950 CB GLU A 65 4.591 4.209 -6.158 1.00 0.00 C ATOM 951 CG GLU A 65 3.298 5.006 -6.186 1.00 0.00 C ATOM 952 CD GLU A 65 3.279 6.046 -7.290 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.123 6.965 -7.253 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.419 5.941 -8.190 1.00 0.00 O ATOM 0 H GLU A 65 2.780 2.514 -6.718 1.00 0.00 H new ATOM 0 HA GLU A 65 5.423 2.343 -5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.351 4.784 -5.629 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.947 4.074 -7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.458 4.324 -6.319 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.159 5.500 -5.224 1.00 0.00 H new ATOM 961 N ILE A 66 4.884 3.463 -3.190 1.00 0.00 N ATOM 962 CA ILE A 66 4.563 3.668 -1.784 1.00 0.00 C ATOM 963 C ILE A 66 4.099 5.098 -1.528 1.00 0.00 C ATOM 964 O ILE A 66 4.768 6.067 -1.886 1.00 0.00 O ATOM 965 CB ILE A 66 5.772 3.363 -0.880 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.281 1.943 -1.133 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.398 3.544 0.584 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.277 0.869 -0.779 1.00 0.00 C ATOM 0 H ILE A 66 5.844 3.699 -3.442 1.00 0.00 H new ATOM 0 HA ILE A 66 3.755 2.978 -1.542 1.00 0.00 H new ATOM 0 HB ILE A 66 6.572 4.064 -1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.551 1.844 -2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.191 1.783 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.263 3.325 1.210 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.079 4.572 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.584 2.865 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.706 -0.112 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.025 0.941 0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.375 1.003 -1.376 1.00 0.00 H new ATOM 980 N PRO A 67 2.925 5.235 -0.893 1.00 0.00 N ATOM 981 CA PRO A 67 2.346 6.543 -0.573 1.00 0.00 C ATOM 982 C PRO A 67 3.130 7.274 0.511 1.00 0.00 C ATOM 983 O PRO A 67 3.975 6.685 1.186 1.00 0.00 O ATOM 984 CB PRO A 67 0.941 6.196 -0.076 1.00 0.00 C ATOM 985 CG PRO A 67 1.052 4.801 0.433 1.00 0.00 C ATOM 986 CD PRO A 67 2.074 4.123 -0.438 1.00 0.00 C ATOM 0 HA PRO A 67 2.355 7.215 -1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.619 6.879 0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.208 6.267 -0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.361 4.790 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.092 4.288 0.379 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.646 3.380 0.118 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.608 3.605 -1.276 1.00 0.00 H new ATOM 994 N LYS A 68 2.845 8.562 0.674 1.00 0.00 N ATOM 995 CA LYS A 68 3.522 9.374 1.678 1.00 0.00 C ATOM 996 C LYS A 68 2.514 10.160 2.511 1.00 0.00 C ATOM 997 O LYS A 68 1.656 10.857 1.970 1.00 0.00 O ATOM 998 CB LYS A 68 4.505 10.336 1.007 1.00 0.00 C ATOM 999 CG LYS A 68 5.639 10.778 1.916 1.00 0.00 C ATOM 1000 CD LYS A 68 6.828 9.837 1.823 1.00 0.00 C ATOM 1001 CE LYS A 68 7.748 9.981 3.025 1.00 0.00 C ATOM 1002 NZ LYS A 68 8.693 11.121 2.867 1.00 0.00 N ATOM 0 H LYS A 68 2.150 9.066 0.123 1.00 0.00 H new ATOM 0 HA LYS A 68 4.072 8.705 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.925 9.855 0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.962 11.216 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.951 11.787 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.286 10.818 2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.475 8.808 1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.386 10.043 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.150 10.127 3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.312 9.058 3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.303 11.185 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 9.281 10.970 2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.156 12.005 2.761 1.00 0.00 H new