USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 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= -1.95 K(o=-2.4,f=-9.3!) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -0.399 X(o=-2.4,f=-2.1) USER MOD Set 2.1: A 31 CYS SG : rot 100:sc= 0.756 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= -3.87 USER MOD Set 2.3: A 55 CYS SG : rot 151:sc= 0.795 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -6.21! C(o=-11!,f=-9.7!) USER MOD Set 2.5: A 58 CYS SG : rot -47:sc= -1.21 USER MOD Set 3.1: A 18 CYS SG : rot 144:sc= -0.251 USER MOD Set 3.2: A 21 CYS SG : rot -43:sc= -1.16 USER MOD Set 3.3: A 23 SER OG : rot 103:sc=0.000403 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -3.31! C(o=-6.4!,f=-11!) USER MOD Set 3.5: A 42 CYS SG : rot 170:sc= -1.64! USER MOD Single : A 19 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.3!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.521 F(o=-1.2,f=-0.52) 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 -164:sc= -2.39 (180deg=-3.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.15) 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 -12.054 -4.291 1.386 1.00 0.00 N ATOM 215 CA ILE A 17 -11.620 -3.988 2.745 1.00 0.00 C ATOM 216 C ILE A 17 -10.099 -3.953 2.841 1.00 0.00 C ATOM 217 O ILE A 17 -9.406 -4.729 2.182 1.00 0.00 O ATOM 218 CB ILE A 17 -12.164 -5.019 3.752 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.692 -5.067 3.691 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.694 -4.682 5.159 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.352 -3.749 4.030 1.00 0.00 C ATOM 0 HA ILE A 17 -12.020 -3.005 2.993 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.778 -6.003 3.487 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.998 -5.370 2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.051 -5.832 4.380 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.086 -5.419 5.860 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.605 -4.694 5.191 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.054 -3.691 5.435 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.435 -3.857 3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.076 -3.453 5.042 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.022 -2.985 3.326 1.00 0.00 H new ATOM 233 N CYS A 18 -9.584 -3.050 3.669 1.00 0.00 N ATOM 234 CA CYS A 18 -8.144 -2.914 3.854 1.00 0.00 C ATOM 235 C CYS A 18 -7.538 -4.213 4.376 1.00 0.00 C ATOM 236 O CYS A 18 -8.254 -5.110 4.819 1.00 0.00 O ATOM 237 CB CYS A 18 -7.840 -1.770 4.823 1.00 0.00 C ATOM 238 SG CYS A 18 -6.101 -1.228 4.811 1.00 0.00 S ATOM 0 H CYS A 18 -10.143 -2.401 4.223 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.697 -2.689 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.476 -0.920 4.576 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.105 -2.083 5.833 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.047 0.060 4.978 1.00 0.00 H new ATOM 243 N ASN A 19 -6.213 -4.306 4.319 1.00 0.00 N ATOM 244 CA ASN A 19 -5.510 -5.495 4.786 1.00 0.00 C ATOM 245 C ASN A 19 -4.664 -5.179 6.016 1.00 0.00 C ATOM 246 O ASN A 19 -4.137 -6.081 6.668 1.00 0.00 O ATOM 247 CB ASN A 19 -4.623 -6.058 3.674 1.00 0.00 C ATOM 248 CG ASN A 19 -5.328 -7.122 2.855 1.00 0.00 C ATOM 249 OD1 ASN A 19 -6.265 -6.830 2.111 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.880 -8.365 2.989 1.00 0.00 N ATOM 0 H ASN A 19 -5.605 -3.573 3.954 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.254 -6.242 5.061 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.309 -5.247 3.017 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.719 -6.481 4.113 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.315 -9.123 2.464 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.101 -8.561 3.617 1.00 0.00 H new ATOM 257 N ILE A 20 -4.538 -3.893 6.326 1.00 0.00 N ATOM 258 CA ILE A 20 -3.758 -3.459 7.478 1.00 0.00 C ATOM 259 C ILE A 20 -4.653 -3.215 8.688 1.00 0.00 C ATOM 260 O ILE A 20 -4.348 -3.652 9.798 1.00 0.00 O ATOM 261 CB ILE A 20 -2.967 -2.173 7.170 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.969 -2.421 6.037 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.250 -1.681 8.418 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.828 -3.334 6.427 1.00 0.00 C ATOM 0 H ILE A 20 -4.966 -3.134 5.796 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.056 -4.262 7.705 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.667 -1.401 6.849 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.496 -2.854 5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.562 -1.465 5.706 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.696 -0.772 8.185 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.981 -1.470 9.198 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.559 -2.448 8.767 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.160 -3.465 5.576 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.276 -2.892 7.257 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.225 -4.303 6.730 1.00 0.00 H new ATOM 276 N CYS A 21 -5.760 -2.515 8.466 1.00 0.00 N ATOM 277 CA CYS A 21 -6.702 -2.212 9.537 1.00 0.00 C ATOM 278 C CYS A 21 -8.032 -2.925 9.309 1.00 0.00 C ATOM 279 O CYS A 21 -8.863 -3.017 10.213 1.00 0.00 O ATOM 280 CB CYS A 21 -6.930 -0.703 9.633 1.00 0.00 C ATOM 281 SG CYS A 21 -7.636 0.040 8.127 1.00 0.00 S ATOM 0 H CYS A 21 -6.027 -2.146 7.553 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.274 -2.568 10.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.596 -0.500 10.472 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.980 -0.216 9.854 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.046 -0.457 7.080 1.00 0.00 H new ATOM 286 N HIS A 22 -8.226 -3.429 8.094 1.00 0.00 N ATOM 287 CA HIS A 22 -9.455 -4.135 7.747 1.00 0.00 C ATOM 288 C HIS A 22 -10.652 -3.190 7.779 1.00 0.00 C ATOM 289 O HIS A 22 -11.732 -3.557 8.242 1.00 0.00 O ATOM 290 CB HIS A 22 -9.686 -5.303 8.707 1.00 0.00 C ATOM 291 CG HIS A 22 -8.545 -6.272 8.757 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.808 -6.509 9.899 1.00 0.00 N ATOM 293 CD2 HIS A 22 -8.016 -7.068 7.798 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.875 -7.407 9.639 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.980 -7.763 8.371 1.00 0.00 N ATOM 0 H HIS A 22 -7.549 -3.362 7.334 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.348 -4.523 6.734 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.862 -4.910 9.708 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.590 -5.834 8.409 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.347 -7.142 6.773 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.149 -7.786 10.343 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.388 -8.444 7.895 1.00 0.00 H new ATOM 303 N SER A 23 -10.452 -1.972 7.286 1.00 0.00 N ATOM 304 CA SER A 23 -11.514 -0.973 7.262 1.00 0.00 C ATOM 305 C SER A 23 -11.914 -0.639 5.828 1.00 0.00 C ATOM 306 O SER A 23 -11.068 -0.565 4.936 1.00 0.00 O ATOM 307 CB SER A 23 -11.064 0.297 7.987 1.00 0.00 C ATOM 308 OG SER A 23 -10.946 0.074 9.381 1.00 0.00 O ATOM 0 H SER A 23 -9.564 -1.653 6.898 1.00 0.00 H new ATOM 0 HA SER A 23 -12.381 -1.388 7.775 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.106 0.628 7.586 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.780 1.098 7.803 1.00 0.00 H new ATOM 0 HG SER A 23 -10.000 -0.029 9.617 1.00 0.00 H new ATOM 314 N LEU A 24 -13.210 -0.439 5.614 1.00 0.00 N ATOM 315 CA LEU A 24 -13.724 -0.113 4.289 1.00 0.00 C ATOM 316 C LEU A 24 -12.961 1.060 3.682 1.00 0.00 C ATOM 317 O LEU A 24 -12.707 2.062 4.351 1.00 0.00 O ATOM 318 CB LEU A 24 -15.216 0.219 4.367 1.00 0.00 C ATOM 319 CG LEU A 24 -15.994 0.124 3.054 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.417 1.078 2.020 1.00 0.00 C ATOM 321 CD2 LEU A 24 -15.982 -1.305 2.530 1.00 0.00 C ATOM 0 H LEU A 24 -13.923 -0.497 6.341 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.585 -0.983 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.680 -0.452 5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.323 1.231 4.757 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.028 0.412 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -15.984 0.996 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.479 2.100 2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.374 0.823 1.832 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.540 -1.354 1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.953 -1.620 2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.444 -1.965 3.264 1.00 0.00 H new ATOM 333 N LEU A 25 -12.600 0.929 2.410 1.00 0.00 N ATOM 334 CA LEU A 25 -11.868 1.979 1.711 1.00 0.00 C ATOM 335 C LEU A 25 -12.581 2.374 0.421 1.00 0.00 C ATOM 336 O LEU A 25 -13.507 1.693 -0.021 1.00 0.00 O ATOM 337 CB LEU A 25 -10.444 1.515 1.399 1.00 0.00 C ATOM 338 CG LEU A 25 -10.277 0.028 1.085 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.478 -0.231 -0.400 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.907 -0.461 1.533 1.00 0.00 C ATOM 0 H LEU A 25 -12.802 0.106 1.842 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.824 2.852 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.074 2.089 0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.809 1.760 2.250 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.037 -0.527 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.355 -1.295 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.481 0.081 -0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.742 0.335 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.806 -1.521 1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.132 0.100 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.801 -0.312 2.608 1.00 0.00 H new ATOM 352 N ILE A 26 -12.141 3.475 -0.179 1.00 0.00 N ATOM 353 CA ILE A 26 -12.734 3.957 -1.420 1.00 0.00 C ATOM 354 C ILE A 26 -11.779 3.773 -2.594 1.00 0.00 C ATOM 355 O ILE A 26 -12.199 3.437 -3.701 1.00 0.00 O ATOM 356 CB ILE A 26 -13.123 5.443 -1.317 1.00 0.00 C ATOM 357 CG1 ILE A 26 -13.715 5.931 -2.641 1.00 0.00 C ATOM 358 CG2 ILE A 26 -11.914 6.282 -0.932 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.175 5.573 -2.818 1.00 0.00 C ATOM 0 H ILE A 26 -11.376 4.050 0.174 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.633 3.365 -1.591 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.879 5.551 -0.540 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.605 7.014 -2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -13.142 5.505 -3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.205 7.330 -0.863 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.531 5.948 0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.138 6.170 -1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.528 5.950 -3.778 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -15.290 4.489 -2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.760 6.021 -2.015 1.00 0.00 H new ATOM 371 N GLN A 27 -10.492 3.993 -2.343 1.00 0.00 N ATOM 372 CA GLN A 27 -9.477 3.850 -3.380 1.00 0.00 C ATOM 373 C GLN A 27 -8.267 3.084 -2.856 1.00 0.00 C ATOM 374 O GLN A 27 -8.042 1.931 -3.223 1.00 0.00 O ATOM 375 CB GLN A 27 -9.042 5.225 -3.891 1.00 0.00 C ATOM 376 CG GLN A 27 -8.556 5.213 -5.332 1.00 0.00 C ATOM 377 CD GLN A 27 -7.189 4.576 -5.481 1.00 0.00 C ATOM 378 OE1 GLN A 27 -7.167 3.291 -5.813 1.00 0.00 O flip ATOM 379 NE2 GLN A 27 -6.163 5.232 -5.299 1.00 0.00 N flip ATOM 0 H GLN A 27 -10.128 4.271 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.913 3.285 -4.204 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.880 5.917 -3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.246 5.606 -3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.274 4.672 -5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.519 6.236 -5.708 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.226 6.218 -5.045 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.250 4.790 -5.402 1.00 0.00 H new ATOM 388 N GLY A 28 -7.489 3.733 -1.994 1.00 0.00 N ATOM 389 CA GLY A 28 -6.312 3.097 -1.433 1.00 0.00 C ATOM 390 C GLY A 28 -5.497 2.361 -2.478 1.00 0.00 C ATOM 391 O GLY A 28 -5.762 2.476 -3.674 1.00 0.00 O ATOM 0 H GLY A 28 -7.653 4.688 -1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.688 3.852 -0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.617 2.397 -0.655 1.00 0.00 H new ATOM 395 N GLN A 29 -4.504 1.603 -2.026 1.00 0.00 N ATOM 396 CA GLN A 29 -3.647 0.846 -2.931 1.00 0.00 C ATOM 397 C GLN A 29 -4.185 -0.566 -3.137 1.00 0.00 C ATOM 398 O GLN A 29 -5.117 -0.991 -2.455 1.00 0.00 O ATOM 399 CB GLN A 29 -2.219 0.787 -2.386 1.00 0.00 C ATOM 400 CG GLN A 29 -1.651 2.148 -2.018 1.00 0.00 C ATOM 401 CD GLN A 29 -1.824 3.171 -3.124 1.00 0.00 C ATOM 402 OE1 GLN A 29 -2.942 3.449 -3.559 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.716 3.737 -3.586 1.00 0.00 N ATOM 0 H GLN A 29 -4.273 1.496 -1.038 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.639 1.356 -3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.202 0.145 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.573 0.323 -3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.141 2.510 -1.114 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.591 2.045 -1.786 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.190 3.477 -3.197 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.771 4.432 -4.331 1.00 0.00 H new ATOM 412 N SER A 30 -3.591 -1.288 -4.082 1.00 0.00 N ATOM 413 CA SER A 30 -4.013 -2.651 -4.381 1.00 0.00 C ATOM 414 C SER A 30 -2.824 -3.508 -4.805 1.00 0.00 C ATOM 415 O SER A 30 -1.777 -2.989 -5.192 1.00 0.00 O ATOM 416 CB SER A 30 -5.074 -2.649 -5.483 1.00 0.00 C ATOM 417 OG SER A 30 -4.507 -2.306 -6.736 1.00 0.00 O ATOM 0 H SER A 30 -2.816 -0.951 -4.654 1.00 0.00 H new ATOM 0 HA SER A 30 -4.442 -3.079 -3.475 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.538 -3.633 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.863 -1.941 -5.231 1.00 0.00 H new ATOM 0 HG SER A 30 -5.205 -2.313 -7.424 1.00 0.00 H new ATOM 423 N CYS A 31 -2.994 -4.824 -4.728 1.00 0.00 N ATOM 424 CA CYS A 31 -1.936 -5.754 -5.103 1.00 0.00 C ATOM 425 C CYS A 31 -2.344 -6.581 -6.319 1.00 0.00 C ATOM 426 O CYS A 31 -3.452 -7.115 -6.374 1.00 0.00 O ATOM 427 CB CYS A 31 -1.604 -6.680 -3.931 1.00 0.00 C ATOM 428 SG CYS A 31 -0.080 -7.652 -4.159 1.00 0.00 S ATOM 0 H CYS A 31 -3.854 -5.270 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.051 -5.173 -5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.508 -6.082 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.438 -7.364 -3.775 1.00 0.00 H new ATOM 0 HG CYS A 31 0.895 -7.090 -3.508 1.00 0.00 H new ATOM 433 N GLU A 32 -1.442 -6.682 -7.289 1.00 0.00 N ATOM 434 CA GLU A 32 -1.709 -7.443 -8.504 1.00 0.00 C ATOM 435 C GLU A 32 -1.173 -8.866 -8.383 1.00 0.00 C ATOM 436 O GLU A 32 -1.472 -9.728 -9.211 1.00 0.00 O ATOM 437 CB GLU A 32 -1.079 -6.750 -9.715 1.00 0.00 C ATOM 438 CG GLU A 32 -1.566 -5.326 -9.923 1.00 0.00 C ATOM 439 CD GLU A 32 -1.203 -4.780 -11.290 1.00 0.00 C ATOM 440 OE1 GLU A 32 -1.558 -5.424 -12.299 1.00 0.00 O ATOM 441 OE2 GLU A 32 -0.565 -3.708 -11.351 1.00 0.00 O ATOM 0 H GLU A 32 -0.520 -6.247 -7.258 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.789 -7.491 -8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.004 -6.741 -9.595 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.295 -7.333 -10.610 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.648 -5.294 -9.799 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.138 -4.683 -9.154 1.00 0.00 H new ATOM 448 N THR A 33 -0.379 -9.107 -7.345 1.00 0.00 N ATOM 449 CA THR A 33 0.201 -10.425 -7.115 1.00 0.00 C ATOM 450 C THR A 33 -0.837 -11.392 -6.556 1.00 0.00 C ATOM 451 O THR A 33 -1.120 -12.429 -7.156 1.00 0.00 O ATOM 452 CB THR A 33 1.394 -10.352 -6.143 1.00 0.00 C ATOM 453 OG1 THR A 33 2.381 -9.446 -6.647 1.00 0.00 O ATOM 454 CG2 THR A 33 2.014 -11.727 -5.944 1.00 0.00 C ATOM 0 H THR A 33 -0.122 -8.406 -6.649 1.00 0.00 H new ATOM 0 HA THR A 33 0.551 -10.790 -8.081 1.00 0.00 H new ATOM 0 HB THR A 33 1.030 -9.993 -5.181 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.135 -9.404 -6.023 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.854 -11.651 -5.254 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.268 -12.407 -5.533 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.365 -12.110 -6.902 1.00 0.00 H new ATOM 462 N CYS A 34 -1.402 -11.046 -5.405 1.00 0.00 N ATOM 463 CA CYS A 34 -2.409 -11.883 -4.764 1.00 0.00 C ATOM 464 C CYS A 34 -3.805 -11.297 -4.956 1.00 0.00 C ATOM 465 O CYS A 34 -4.738 -12.002 -5.338 1.00 0.00 O ATOM 466 CB CYS A 34 -2.106 -12.031 -3.272 1.00 0.00 C ATOM 467 SG CYS A 34 -2.040 -10.451 -2.367 1.00 0.00 S ATOM 0 H CYS A 34 -1.179 -10.190 -4.896 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.379 -12.867 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.867 -12.666 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.152 -12.545 -3.155 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.323 -9.597 -3.036 1.00 0.00 H new ATOM 472 N GLY A 35 -3.939 -10.002 -4.687 1.00 0.00 N ATOM 473 CA GLY A 35 -5.224 -9.343 -4.835 1.00 0.00 C ATOM 474 C GLY A 35 -5.751 -8.799 -3.522 1.00 0.00 C ATOM 475 O GLY A 35 -6.734 -9.307 -2.982 1.00 0.00 O ATOM 0 H GLY A 35 -3.181 -9.398 -4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.130 -8.527 -5.551 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.945 -10.048 -5.248 1.00 0.00 H new ATOM 479 N ILE A 36 -5.097 -7.764 -3.007 1.00 0.00 N ATOM 480 CA ILE A 36 -5.505 -7.151 -1.749 1.00 0.00 C ATOM 481 C ILE A 36 -5.431 -5.630 -1.829 1.00 0.00 C ATOM 482 O ILE A 36 -4.542 -5.075 -2.474 1.00 0.00 O ATOM 483 CB ILE A 36 -4.632 -7.636 -0.577 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.168 -7.261 -0.814 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.777 -9.140 -0.395 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.792 -5.908 -0.253 1.00 0.00 C ATOM 0 H ILE A 36 -4.282 -7.332 -3.442 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.537 -7.453 -1.571 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.970 -7.145 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.529 -8.022 -0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.968 -7.269 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.154 -9.468 0.437 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.819 -9.382 -0.186 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.462 -9.649 -1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.740 -5.709 -0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.405 -5.137 -0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.959 -5.901 0.824 1.00 0.00 H new ATOM 498 N ARG A 37 -6.370 -4.962 -1.166 1.00 0.00 N ATOM 499 CA ARG A 37 -6.411 -3.505 -1.161 1.00 0.00 C ATOM 500 C ARG A 37 -6.031 -2.955 0.211 1.00 0.00 C ATOM 501 O ARG A 37 -6.294 -3.583 1.236 1.00 0.00 O ATOM 502 CB ARG A 37 -7.805 -3.011 -1.552 1.00 0.00 C ATOM 503 CG ARG A 37 -8.202 -3.371 -2.975 1.00 0.00 C ATOM 504 CD ARG A 37 -9.115 -2.318 -3.582 1.00 0.00 C ATOM 505 NE ARG A 37 -9.320 -2.530 -5.012 1.00 0.00 N ATOM 506 CZ ARG A 37 -9.698 -1.572 -5.851 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.911 -0.342 -5.404 1.00 0.00 N ATOM 508 NH2 ARG A 37 -9.864 -1.843 -7.139 1.00 0.00 N ATOM 0 H ARG A 37 -7.112 -5.407 -0.626 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.687 -3.144 -1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.537 -3.431 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.843 -1.928 -1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.307 -3.475 -3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.706 -4.337 -2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.078 -2.335 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.686 -1.329 -3.420 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.164 -3.465 -5.388 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.785 -0.130 -4.414 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.201 0.392 -6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.701 -2.788 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.154 -1.106 -7.782 1.00 0.00 H new ATOM 522 N MET A 38 -5.411 -1.780 0.221 1.00 0.00 N ATOM 523 CA MET A 38 -4.996 -1.145 1.466 1.00 0.00 C ATOM 524 C MET A 38 -5.173 0.368 1.392 1.00 0.00 C ATOM 525 O MET A 38 -5.319 0.933 0.307 1.00 0.00 O ATOM 526 CB MET A 38 -3.536 -1.485 1.775 1.00 0.00 C ATOM 527 CG MET A 38 -3.280 -2.974 1.940 1.00 0.00 C ATOM 528 SD MET A 38 -1.608 -3.449 1.461 1.00 0.00 S ATOM 529 CE MET A 38 -0.649 -2.656 2.749 1.00 0.00 C ATOM 0 H MET A 38 -5.185 -1.248 -0.619 1.00 0.00 H new ATOM 0 HA MET A 38 -5.629 -1.527 2.267 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.905 -1.103 0.972 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.237 -0.970 2.688 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.449 -3.255 2.980 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.998 -3.531 1.338 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.398 -2.611 2.448 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.024 -1.646 2.912 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.736 -3.229 3.672 1.00 0.00 H new ATOM 539 N HIS A 39 -5.160 1.019 2.551 1.00 0.00 N ATOM 540 CA HIS A 39 -5.319 2.467 2.616 1.00 0.00 C ATOM 541 C HIS A 39 -4.012 3.174 2.269 1.00 0.00 C ATOM 542 O HIS A 39 -2.967 2.536 2.132 1.00 0.00 O ATOM 543 CB HIS A 39 -5.786 2.888 4.010 1.00 0.00 C ATOM 544 CG HIS A 39 -7.230 2.592 4.272 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.651 1.568 5.094 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.354 3.194 3.817 1.00 0.00 C ATOM 547 CE1 HIS A 39 -8.972 1.552 5.132 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.423 2.528 4.366 1.00 0.00 N ATOM 0 H HIS A 39 -5.041 0.567 3.457 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.073 2.758 1.885 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.178 2.378 4.757 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.614 3.957 4.134 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.402 4.040 3.147 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.579 0.858 5.694 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.406 2.751 4.207 1.00 0.00 H new ATOM 556 N LEU A 40 -4.077 4.493 2.129 1.00 0.00 N ATOM 557 CA LEU A 40 -2.899 5.286 1.797 1.00 0.00 C ATOM 558 C LEU A 40 -1.908 5.301 2.957 1.00 0.00 C ATOM 559 O LEU A 40 -0.749 4.909 2.821 1.00 0.00 O ATOM 560 CB LEU A 40 -3.306 6.717 1.442 1.00 0.00 C ATOM 561 CG LEU A 40 -3.531 7.002 -0.043 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.214 6.952 -0.802 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.526 6.012 -0.632 1.00 0.00 C ATOM 0 H LEU A 40 -4.933 5.036 2.240 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.415 4.828 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.223 6.957 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.535 7.394 1.809 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.946 8.005 -0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.394 7.157 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.533 7.701 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.770 5.962 -0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.674 6.230 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.140 4.999 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.478 6.097 -0.108 1.00 0.00 H new ATOM 575 N PRO A 41 -2.374 5.761 4.128 1.00 0.00 N ATOM 576 CA PRO A 41 -1.546 5.835 5.335 1.00 0.00 C ATOM 577 C PRO A 41 -1.216 4.456 5.897 1.00 0.00 C ATOM 578 O PRO A 41 -0.413 4.327 6.821 1.00 0.00 O ATOM 579 CB PRO A 41 -2.421 6.617 6.318 1.00 0.00 C ATOM 580 CG PRO A 41 -3.817 6.372 5.859 1.00 0.00 C ATOM 581 CD PRO A 41 -3.745 6.244 4.363 1.00 0.00 C ATOM 0 HA PRO A 41 -0.580 6.301 5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.274 6.271 7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.180 7.680 6.304 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.222 5.466 6.309 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.473 7.193 6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.489 5.543 3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.925 7.199 3.869 1.00 0.00 H new ATOM 589 N CYS A 42 -1.840 3.427 5.332 1.00 0.00 N ATOM 590 CA CYS A 42 -1.612 2.057 5.776 1.00 0.00 C ATOM 591 C CYS A 42 -0.486 1.407 4.979 1.00 0.00 C ATOM 592 O CYS A 42 0.335 0.673 5.528 1.00 0.00 O ATOM 593 CB CYS A 42 -2.894 1.234 5.634 1.00 0.00 C ATOM 594 SG CYS A 42 -4.132 1.555 6.931 1.00 0.00 S ATOM 0 H CYS A 42 -2.507 3.516 4.566 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.320 2.085 6.826 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.340 1.442 4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.636 0.175 5.647 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.254 0.981 6.612 1.00 0.00 H new ATOM 599 N VAL A 43 -0.453 1.683 3.679 1.00 0.00 N ATOM 600 CA VAL A 43 0.573 1.126 2.805 1.00 0.00 C ATOM 601 C VAL A 43 1.928 1.774 3.066 1.00 0.00 C ATOM 602 O VAL A 43 2.949 1.092 3.145 1.00 0.00 O ATOM 603 CB VAL A 43 0.207 1.310 1.320 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.312 0.770 0.426 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.120 0.633 1.012 1.00 0.00 C ATOM 0 H VAL A 43 -1.125 2.289 3.208 1.00 0.00 H new ATOM 0 HA VAL A 43 0.633 0.061 3.027 1.00 0.00 H new ATOM 0 HB VAL A 43 0.100 2.376 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.035 0.909 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.239 1.305 0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.455 -0.292 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.364 0.773 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.044 -0.433 1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.905 1.073 1.627 1.00 0.00 H new ATOM 615 N ALA A 44 1.930 3.097 3.201 1.00 0.00 N ATOM 616 CA ALA A 44 3.159 3.837 3.457 1.00 0.00 C ATOM 617 C ALA A 44 3.804 3.395 4.766 1.00 0.00 C ATOM 618 O ALA A 44 4.917 2.870 4.775 1.00 0.00 O ATOM 619 CB ALA A 44 2.878 5.332 3.483 1.00 0.00 C ATOM 0 H ALA A 44 1.094 3.678 3.137 1.00 0.00 H new ATOM 0 HA ALA A 44 3.858 3.623 2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.805 5.873 3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.469 5.642 2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.158 5.553 4.271 1.00 0.00 H new ATOM 625 N LYS A 45 3.098 3.612 5.870 1.00 0.00 N ATOM 626 CA LYS A 45 3.601 3.236 7.186 1.00 0.00 C ATOM 627 C LYS A 45 4.126 1.804 7.179 1.00 0.00 C ATOM 628 O LYS A 45 4.984 1.443 7.985 1.00 0.00 O ATOM 629 CB LYS A 45 2.498 3.380 8.237 1.00 0.00 C ATOM 630 CG LYS A 45 2.394 4.778 8.822 1.00 0.00 C ATOM 631 CD LYS A 45 1.986 4.741 10.285 1.00 0.00 C ATOM 632 CE LYS A 45 3.200 4.710 11.201 1.00 0.00 C ATOM 633 NZ LYS A 45 2.849 5.082 12.600 1.00 0.00 N ATOM 0 H LYS A 45 2.175 4.047 5.880 1.00 0.00 H new ATOM 0 HA LYS A 45 4.424 3.905 7.437 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.542 3.111 7.787 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.682 2.670 9.044 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.353 5.287 8.723 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.666 5.358 8.255 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.377 5.615 10.516 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.367 3.863 10.469 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.638 3.712 11.190 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.958 5.395 10.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.703 5.049 13.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.454 6.044 12.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.144 4.413 12.971 1.00 0.00 H new ATOM 647 N TYR A 46 3.608 0.993 6.264 1.00 0.00 N ATOM 648 CA TYR A 46 4.024 -0.400 6.152 1.00 0.00 C ATOM 649 C TYR A 46 5.212 -0.539 5.205 1.00 0.00 C ATOM 650 O TYR A 46 5.983 -1.496 5.293 1.00 0.00 O ATOM 651 CB TYR A 46 2.862 -1.264 5.660 1.00 0.00 C ATOM 652 CG TYR A 46 3.011 -2.730 5.999 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.907 -3.175 7.311 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.256 -3.671 5.006 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.044 -4.513 7.625 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.393 -5.012 5.310 1.00 0.00 C ATOM 657 CZ TYR A 46 3.287 -5.428 6.621 1.00 0.00 C ATOM 658 OH TYR A 46 3.422 -6.762 6.929 1.00 0.00 O ATOM 0 H TYR A 46 2.898 1.276 5.588 1.00 0.00 H new ATOM 0 HA TYR A 46 4.328 -0.742 7.141 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.934 -0.892 6.095 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.773 -1.157 4.579 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.716 -2.462 8.099 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.341 -3.349 3.979 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.961 -4.841 8.651 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.582 -5.730 4.526 1.00 0.00 H new ATOM 0 HH TYR A 46 3.588 -7.272 6.109 1.00 0.00 H new ATOM 668 N PHE A 47 5.355 0.423 4.300 1.00 0.00 N ATOM 669 CA PHE A 47 6.448 0.409 3.335 1.00 0.00 C ATOM 670 C PHE A 47 7.295 1.672 3.455 1.00 0.00 C ATOM 671 O PHE A 47 7.961 2.078 2.502 1.00 0.00 O ATOM 672 CB PHE A 47 5.900 0.282 1.912 1.00 0.00 C ATOM 673 CG PHE A 47 5.094 -0.966 1.690 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.476 -2.166 2.268 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.954 -0.939 0.902 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.735 -3.315 2.066 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.210 -2.085 0.696 1.00 0.00 C ATOM 678 CZ PHE A 47 3.602 -3.275 1.278 1.00 0.00 C ATOM 0 H PHE A 47 4.727 1.223 4.215 1.00 0.00 H new ATOM 0 HA PHE A 47 7.079 -0.453 3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.279 1.150 1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.732 0.298 1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.363 -2.204 2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.644 -0.012 0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.042 -4.244 2.524 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.323 -2.050 0.081 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.023 -4.172 1.117 1.00 0.00 H new ATOM 688 N GLN A 48 7.264 2.289 4.632 1.00 0.00 N ATOM 689 CA GLN A 48 8.028 3.507 4.876 1.00 0.00 C ATOM 690 C GLN A 48 9.178 3.244 5.842 1.00 0.00 C ATOM 691 O GLN A 48 10.262 3.809 5.700 1.00 0.00 O ATOM 692 CB GLN A 48 7.117 4.602 5.435 1.00 0.00 C ATOM 693 CG GLN A 48 7.818 5.543 6.401 1.00 0.00 C ATOM 694 CD GLN A 48 7.240 6.944 6.374 1.00 0.00 C ATOM 695 OE1 GLN A 48 7.548 7.738 5.485 1.00 0.00 O ATOM 696 NE2 GLN A 48 6.397 7.255 7.352 1.00 0.00 N ATOM 0 H GLN A 48 6.719 1.966 5.431 1.00 0.00 H new ATOM 0 HA GLN A 48 8.445 3.841 3.926 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.710 5.182 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.273 4.136 5.943 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.742 5.142 7.412 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.879 5.587 6.154 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.170 6.565 8.068 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.976 8.184 7.387 1.00 0.00 H new ATOM 755 N PRO A 53 9.661 -2.851 -0.041 1.00 0.00 N ATOM 756 CA PRO A 53 8.224 -3.008 0.201 1.00 0.00 C ATOM 757 C PRO A 53 7.718 -4.393 -0.189 1.00 0.00 C ATOM 758 O PRO A 53 7.713 -4.753 -1.366 1.00 0.00 O ATOM 759 CB PRO A 53 7.594 -1.937 -0.693 1.00 0.00 C ATOM 760 CG PRO A 53 8.589 -1.719 -1.780 1.00 0.00 C ATOM 761 CD PRO A 53 9.940 -1.927 -1.153 1.00 0.00 C ATOM 0 HA PRO A 53 7.975 -2.902 1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.636 -2.269 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.406 -1.018 -0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.429 -2.417 -2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.501 -0.714 -2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.650 -2.353 -1.861 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.367 -0.989 -0.799 1.00 0.00 H new ATOM 769 N ARG A 54 7.292 -5.164 0.806 1.00 0.00 N ATOM 770 CA ARG A 54 6.784 -6.509 0.567 1.00 0.00 C ATOM 771 C ARG A 54 5.321 -6.621 0.987 1.00 0.00 C ATOM 772 O ARG A 54 4.981 -6.411 2.151 1.00 0.00 O ATOM 773 CB ARG A 54 7.624 -7.537 1.327 1.00 0.00 C ATOM 774 CG ARG A 54 9.098 -7.515 0.954 1.00 0.00 C ATOM 775 CD ARG A 54 9.816 -8.762 1.447 1.00 0.00 C ATOM 776 NE ARG A 54 11.190 -8.832 0.957 1.00 0.00 N ATOM 777 CZ ARG A 54 12.190 -8.124 1.470 1.00 0.00 C ATOM 778 NH1 ARG A 54 11.970 -7.297 2.483 1.00 0.00 N ATOM 779 NH2 ARG A 54 13.413 -8.242 0.970 1.00 0.00 N ATOM 0 H ARG A 54 7.289 -4.880 1.786 1.00 0.00 H new ATOM 0 HA ARG A 54 6.854 -6.712 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.526 -7.354 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.224 -8.533 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.199 -7.439 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.569 -6.630 1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.819 -8.772 2.537 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.270 -9.647 1.122 1.00 0.00 H new ATOM 0 HE ARG A 54 11.393 -9.459 0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.031 -7.203 2.870 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.740 -6.755 2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.586 -8.877 0.191 1.00 0.00 H new ATOM 0 HH22 ARG A 54 14.180 -7.698 1.365 1.00 0.00 H new ATOM 793 N CYS A 55 4.461 -6.954 0.031 1.00 0.00 N ATOM 794 CA CYS A 55 3.035 -7.093 0.300 1.00 0.00 C ATOM 795 C CYS A 55 2.797 -7.921 1.559 1.00 0.00 C ATOM 796 O CYS A 55 3.337 -9.015 1.724 1.00 0.00 O ATOM 797 CB CYS A 55 2.331 -7.744 -0.893 1.00 0.00 C ATOM 798 SG CYS A 55 0.525 -7.892 -0.700 1.00 0.00 S ATOM 0 H CYS A 55 4.727 -7.133 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 55 2.622 -6.097 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.543 -7.161 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.751 -8.737 -1.052 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.041 -7.857 -1.870 1.00 0.00 H new ATOM 803 N PRO A 56 1.968 -7.389 2.470 1.00 0.00 N ATOM 804 CA PRO A 56 1.639 -8.062 3.729 1.00 0.00 C ATOM 805 C PRO A 56 0.770 -9.297 3.517 1.00 0.00 C ATOM 806 O PRO A 56 0.421 -9.994 4.470 1.00 0.00 O ATOM 807 CB PRO A 56 0.869 -6.995 4.511 1.00 0.00 C ATOM 808 CG PRO A 56 0.294 -6.102 3.467 1.00 0.00 C ATOM 809 CD PRO A 56 1.289 -6.089 2.339 1.00 0.00 C ATOM 0 HA PRO A 56 2.530 -8.426 4.241 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.087 -7.441 5.125 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.527 -6.445 5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.675 -6.470 3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.134 -5.097 3.858 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.798 -5.987 1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.989 -5.259 2.430 1.00 0.00 H new ATOM 817 N HIS A 57 0.425 -9.564 2.261 1.00 0.00 N ATOM 818 CA HIS A 57 -0.403 -10.716 1.924 1.00 0.00 C ATOM 819 C HIS A 57 0.444 -11.837 1.327 1.00 0.00 C ATOM 820 O HIS A 57 0.646 -12.877 1.954 1.00 0.00 O ATOM 821 CB HIS A 57 -1.501 -10.312 0.940 1.00 0.00 C ATOM 822 CG HIS A 57 -2.498 -11.398 0.675 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.429 -12.485 -0.128 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.741 -11.439 1.270 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.620 -13.158 -0.003 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.394 -12.507 0.846 1.00 0.00 N flip ATOM 0 H HIS A 57 0.706 -8.998 1.460 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.865 -11.081 2.841 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.023 -9.438 1.330 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.041 -10.014 -0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.121 -10.712 1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -3.881 -14.072 -0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.335 -12.782 1.127 1.00 0.00 H new ATOM 834 N CYS A 58 0.935 -11.618 0.112 1.00 0.00 N ATOM 835 CA CYS A 58 1.758 -12.609 -0.570 1.00 0.00 C ATOM 836 C CYS A 58 3.204 -12.542 -0.086 1.00 0.00 C ATOM 837 O CYS A 58 3.893 -13.558 -0.015 1.00 0.00 O ATOM 838 CB CYS A 58 1.705 -12.392 -2.084 1.00 0.00 C ATOM 839 SG CYS A 58 1.946 -10.660 -2.595 1.00 0.00 S ATOM 0 H CYS A 58 0.777 -10.763 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 58 1.361 -13.597 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.470 -13.009 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.741 -12.739 -2.457 1.00 0.00 H new ATOM 0 HG CYS A 58 1.205 -9.884 -1.861 1.00 0.00 H new ATOM 844 N ASN A 59 3.655 -11.336 0.246 1.00 0.00 N ATOM 845 CA ASN A 59 5.019 -11.136 0.723 1.00 0.00 C ATOM 846 C ASN A 59 6.030 -11.437 -0.378 1.00 0.00 C ATOM 847 O ASN A 59 6.977 -12.197 -0.175 1.00 0.00 O ATOM 848 CB ASN A 59 5.292 -12.024 1.939 1.00 0.00 C ATOM 849 CG ASN A 59 6.581 -11.655 2.646 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.738 -10.533 3.129 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.512 -12.600 2.711 1.00 0.00 N ATOM 0 H ASN A 59 3.097 -10.484 0.194 1.00 0.00 H new ATOM 0 HA ASN A 59 5.126 -10.091 1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.461 -11.942 2.639 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.340 -13.066 1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.400 -12.410 3.175 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.339 -13.516 2.297 1.00 0.00 H new ATOM 858 N ASP A 60 5.823 -10.835 -1.544 1.00 0.00 N ATOM 859 CA ASP A 60 6.718 -11.036 -2.678 1.00 0.00 C ATOM 860 C ASP A 60 7.352 -9.718 -3.112 1.00 0.00 C ATOM 861 O ASP A 60 8.567 -9.544 -3.024 1.00 0.00 O ATOM 862 CB ASP A 60 5.958 -11.661 -3.850 1.00 0.00 C ATOM 863 CG ASP A 60 6.872 -12.410 -4.799 1.00 0.00 C ATOM 864 OD1 ASP A 60 7.831 -13.051 -4.319 1.00 0.00 O ATOM 865 OD2 ASP A 60 6.629 -12.357 -6.023 1.00 0.00 O ATOM 0 H ASP A 60 5.043 -10.204 -1.729 1.00 0.00 H new ATOM 0 HA ASP A 60 7.512 -11.714 -2.366 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.200 -12.344 -3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.433 -10.878 -4.398 1.00 0.00 H new ATOM 870 N TYR A 61 6.521 -8.794 -3.581 1.00 0.00 N ATOM 871 CA TYR A 61 7.000 -7.493 -4.031 1.00 0.00 C ATOM 872 C TYR A 61 5.833 -6.575 -4.384 1.00 0.00 C ATOM 873 O TYR A 61 4.882 -6.988 -5.046 1.00 0.00 O ATOM 874 CB TYR A 61 7.919 -7.656 -5.243 1.00 0.00 C ATOM 875 CG TYR A 61 8.487 -6.351 -5.752 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.450 -5.660 -5.027 1.00 0.00 C ATOM 877 CD2 TYR A 61 8.061 -5.808 -6.958 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.971 -4.466 -5.488 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.578 -4.616 -7.428 1.00 0.00 C ATOM 880 CZ TYR A 61 9.532 -3.949 -6.689 1.00 0.00 C ATOM 881 OH TYR A 61 10.048 -2.761 -7.152 1.00 0.00 O ATOM 0 H TYR A 61 5.512 -8.922 -3.659 1.00 0.00 H new ATOM 0 HA TYR A 61 7.562 -7.039 -3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.741 -8.322 -4.978 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.364 -8.139 -6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.797 -6.063 -4.087 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.312 -6.327 -7.538 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.718 -3.941 -4.911 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.237 -4.209 -8.369 1.00 0.00 H new ATOM 0 HH TYR A 61 9.634 -2.537 -8.012 1.00 0.00 H new ATOM 891 N TRP A 62 5.915 -5.327 -3.936 1.00 0.00 N ATOM 892 CA TRP A 62 4.867 -4.349 -4.204 1.00 0.00 C ATOM 893 C TRP A 62 5.041 -3.730 -5.587 1.00 0.00 C ATOM 894 O TRP A 62 5.976 -2.971 -5.840 1.00 0.00 O ATOM 895 CB TRP A 62 4.879 -3.253 -3.137 1.00 0.00 C ATOM 896 CG TRP A 62 3.583 -2.507 -3.038 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.356 -1.208 -3.394 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.336 -3.014 -2.549 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.044 -0.878 -3.156 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.397 -1.969 -2.639 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.922 -4.251 -2.046 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.071 -2.124 -2.243 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.606 -4.403 -1.654 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.307 -3.345 -1.754 1.00 0.00 C ATOM 0 H TRP A 62 6.696 -4.969 -3.386 1.00 0.00 H new ATOM 0 HA TRP A 62 3.907 -4.865 -4.175 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.108 -3.700 -2.170 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.680 -2.548 -3.359 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.099 -0.539 -3.803 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.620 0.032 -3.335 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.618 -5.073 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.634 -1.309 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.275 -5.354 -1.264 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.329 -3.496 -1.439 1.00 0.00 H new ATOM 915 N PRO A 63 4.120 -4.061 -6.504 1.00 0.00 N ATOM 916 CA PRO A 63 4.150 -3.547 -7.877 1.00 0.00 C ATOM 917 C PRO A 63 3.827 -2.059 -7.946 1.00 0.00 C ATOM 918 O PRO A 63 4.565 -1.281 -8.552 1.00 0.00 O ATOM 919 CB PRO A 63 3.065 -4.363 -8.584 1.00 0.00 C ATOM 920 CG PRO A 63 2.130 -4.772 -7.499 1.00 0.00 C ATOM 921 CD PRO A 63 2.977 -4.960 -6.272 1.00 0.00 C ATOM 0 HA PRO A 63 5.138 -3.644 -8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.555 -3.770 -9.343 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.489 -5.231 -9.089 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.367 -4.011 -7.334 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.610 -5.694 -7.759 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.434 -4.694 -5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.297 -5.996 -6.160 1.00 0.00 H new ATOM 929 N HIS A 64 2.720 -1.668 -7.321 1.00 0.00 N ATOM 930 CA HIS A 64 2.301 -0.271 -7.311 1.00 0.00 C ATOM 931 C HIS A 64 3.319 0.597 -6.578 1.00 0.00 C ATOM 932 O HIS A 64 4.211 0.086 -5.902 1.00 0.00 O ATOM 933 CB HIS A 64 0.928 -0.133 -6.653 1.00 0.00 C ATOM 934 CG HIS A 64 0.168 1.078 -7.099 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.001 1.413 -8.425 1.00 0.00 N ATOM 936 CD2 HIS A 64 -0.471 2.034 -6.386 1.00 0.00 C ATOM 937 CE1 HIS A 64 -0.710 2.525 -8.509 1.00 0.00 C ATOM 938 NE2 HIS A 64 -1.008 2.922 -7.285 1.00 0.00 N ATOM 0 H HIS A 64 2.098 -2.299 -6.815 1.00 0.00 H new ATOM 0 HA HIS A 64 2.236 0.070 -8.344 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.338 -1.023 -6.873 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.055 -0.094 -5.571 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -0.545 2.088 -5.310 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.997 3.024 -9.423 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -1.549 3.753 -7.046 1.00 0.00 H new ATOM 946 N GLU A 65 3.180 1.912 -6.719 1.00 0.00 N ATOM 947 CA GLU A 65 4.089 2.849 -6.071 1.00 0.00 C ATOM 948 C GLU A 65 3.735 3.019 -4.596 1.00 0.00 C ATOM 949 O GLU A 65 2.619 2.715 -4.176 1.00 0.00 O ATOM 950 CB GLU A 65 4.046 4.206 -6.777 1.00 0.00 C ATOM 951 CG GLU A 65 2.760 4.978 -6.535 1.00 0.00 C ATOM 952 CD GLU A 65 2.436 5.939 -7.662 1.00 0.00 C ATOM 953 OE1 GLU A 65 2.757 5.621 -8.826 1.00 0.00 O ATOM 954 OE2 GLU A 65 1.860 7.011 -7.379 1.00 0.00 O ATOM 0 H GLU A 65 2.447 2.351 -7.276 1.00 0.00 H new ATOM 0 HA GLU A 65 5.098 2.443 -6.140 1.00 0.00 H new ATOM 0 HB2 GLU A 65 4.890 4.808 -6.440 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.171 4.053 -7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.936 4.275 -6.414 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.845 5.534 -5.601 1.00 0.00 H new ATOM 961 N ILE A 66 4.694 3.507 -3.817 1.00 0.00 N ATOM 962 CA ILE A 66 4.484 3.718 -2.390 1.00 0.00 C ATOM 963 C ILE A 66 4.037 5.148 -2.106 1.00 0.00 C ATOM 964 O ILE A 66 4.683 6.118 -2.502 1.00 0.00 O ATOM 965 CB ILE A 66 5.762 3.422 -1.583 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.313 2.042 -1.947 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.478 3.509 -0.091 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.421 0.901 -1.511 1.00 0.00 C ATOM 0 H ILE A 66 5.624 3.764 -4.149 1.00 0.00 H new ATOM 0 HA ILE A 66 3.700 3.026 -2.081 1.00 0.00 H new ATOM 0 HB ILE A 66 6.514 4.170 -1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.455 1.990 -3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.295 1.920 -1.490 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.391 3.297 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.127 4.511 0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.712 2.781 0.177 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.874 -0.047 -1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.299 0.928 -0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.446 0.999 -1.988 1.00 0.00 H new ATOM 980 N PRO A 67 2.904 5.285 -1.400 1.00 0.00 N ATOM 981 CA PRO A 67 2.346 6.592 -1.044 1.00 0.00 C ATOM 982 C PRO A 67 3.194 7.323 -0.009 1.00 0.00 C ATOM 983 O PRO A 67 4.094 6.739 0.596 1.00 0.00 O ATOM 984 CB PRO A 67 0.973 6.246 -0.462 1.00 0.00 C ATOM 985 CG PRO A 67 1.115 4.849 0.038 1.00 0.00 C ATOM 986 CD PRO A 67 2.082 4.172 -0.895 1.00 0.00 C ATOM 0 HA PRO A 67 2.304 7.263 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.701 6.929 0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.192 6.318 -1.219 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.487 4.837 1.062 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.153 4.336 0.043 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.687 3.428 -0.376 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.565 3.655 -1.703 1.00 0.00 H new ATOM 994 N LYS A 68 2.903 8.604 0.191 1.00 0.00 N ATOM 995 CA LYS A 68 3.637 9.415 1.154 1.00 0.00 C ATOM 996 C LYS A 68 2.766 9.748 2.361 1.00 0.00 C ATOM 997 O LYS A 68 1.561 9.960 2.229 1.00 0.00 O ATOM 998 CB LYS A 68 4.130 10.705 0.495 1.00 0.00 C ATOM 999 CG LYS A 68 5.415 11.244 1.099 1.00 0.00 C ATOM 1000 CD LYS A 68 5.134 12.204 2.243 1.00 0.00 C ATOM 1001 CE LYS A 68 6.418 12.644 2.930 1.00 0.00 C ATOM 1002 NZ LYS A 68 7.120 13.709 2.162 1.00 0.00 N ATOM 0 H LYS A 68 2.163 9.103 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 68 4.496 8.839 1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.287 10.523 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.353 11.465 0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.024 10.415 1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.994 11.754 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.605 13.078 1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.478 11.724 2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.188 13.010 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.079 11.786 3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.990 13.982 2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.362 13.352 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.499 14.538 2.071 1.00 0.00 H new