USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 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= -0.974 K(o=-1.5,f=-4.5!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -0.49 F(o=-3.3,f=-1.5) USER MOD Set 2.1: A 31 CYS SG : rot 90:sc= -0.158 USER MOD Set 2.2: A 34 CYS SG : rot -98:sc= -2.68 USER MOD Set 2.3: A 55 CYS SG : rot 143:sc= 1.74 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -2.12 F(o=-8.1,f=-5.2) USER MOD Set 2.5: A 58 CYS SG : rot -50:sc= -2.02 USER MOD Set 3.1: A 18 CYS SG : rot 150:sc= -0.841 USER MOD Set 3.2: A 21 CYS SG : rot -40:sc= -1.17 USER MOD Set 3.3: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -2.59! C(o=-6.8!,f=-9.2!) USER MOD Set 3.5: A 42 CYS SG : rot 170:sc= -2.15! USER MOD Single : A 19 ASN : amide:sc= -1.41 K(o=-1.4,f=-2.6!) USER MOD Single : A 22 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.46) USER MOD Single : A 27 GLN : amide:sc= -0.0711 X(o=-0.071,f=-0.071) USER MOD Single : A 30 SER OG : rot 78:sc= 0.345 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -116:sc= -3.76! (180deg=-5.1!) USER MOD Single : A 45 LYS NZ :NH3+ 165:sc= -0.0237 (180deg=-0.371) 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= -0.784 K(o=-0.78,f=-5.1!) 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 -11.818 -4.824 1.450 1.00 0.00 N ATOM 215 CA ILE A 17 -11.463 -4.432 2.808 1.00 0.00 C ATOM 216 C ILE A 17 -9.950 -4.353 2.979 1.00 0.00 C ATOM 217 O ILE A 17 -9.219 -5.255 2.568 1.00 0.00 O ATOM 218 CB ILE A 17 -12.035 -5.415 3.846 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.546 -5.566 3.659 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.714 -4.942 5.256 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.277 -4.245 3.557 1.00 0.00 C ATOM 0 HA ILE A 17 -11.898 -3.447 2.976 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.571 -6.390 3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.736 -6.148 2.757 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.953 -6.133 4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.125 -5.647 5.979 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.633 -4.881 5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.154 -3.958 5.419 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.343 -4.428 3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.117 -3.670 4.469 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.897 -3.684 2.703 1.00 0.00 H new ATOM 233 N CYS A 18 -9.485 -3.268 3.590 1.00 0.00 N ATOM 234 CA CYS A 18 -8.058 -3.070 3.817 1.00 0.00 C ATOM 235 C CYS A 18 -7.431 -4.311 4.446 1.00 0.00 C ATOM 236 O CYS A 18 -8.133 -5.192 4.940 1.00 0.00 O ATOM 237 CB CYS A 18 -7.828 -1.856 4.720 1.00 0.00 C ATOM 238 SG CYS A 18 -6.086 -1.335 4.836 1.00 0.00 S ATOM 0 H CYS A 18 -10.076 -2.512 3.937 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.583 -2.893 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.422 -1.021 4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.195 -2.086 5.720 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.029 -0.052 5.035 1.00 0.00 H new ATOM 243 N ASN A 19 -6.103 -4.372 4.423 1.00 0.00 N ATOM 244 CA ASN A 19 -5.380 -5.505 4.989 1.00 0.00 C ATOM 245 C ASN A 19 -4.603 -5.086 6.234 1.00 0.00 C ATOM 246 O ASN A 19 -4.280 -5.916 7.084 1.00 0.00 O ATOM 247 CB ASN A 19 -4.424 -6.097 3.952 1.00 0.00 C ATOM 248 CG ASN A 19 -5.063 -7.212 3.147 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.960 -6.973 2.338 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.602 -8.438 3.364 1.00 0.00 N ATOM 0 H ASN A 19 -5.506 -3.650 4.019 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.109 -6.264 5.275 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.092 -5.309 3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.537 -6.479 4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.993 -9.228 2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.857 -8.590 4.044 1.00 0.00 H new ATOM 257 N ILE A 20 -4.308 -3.795 6.334 1.00 0.00 N ATOM 258 CA ILE A 20 -3.571 -3.266 7.475 1.00 0.00 C ATOM 259 C ILE A 20 -4.497 -3.015 8.659 1.00 0.00 C ATOM 260 O ILE A 20 -4.215 -3.434 9.782 1.00 0.00 O ATOM 261 CB ILE A 20 -2.845 -1.955 7.118 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.819 -2.200 6.010 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.173 -1.370 8.350 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.700 -3.132 6.418 1.00 0.00 C ATOM 0 H ILE A 20 -4.568 -3.095 5.639 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.831 -4.018 7.749 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.580 -1.237 6.754 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.328 -2.615 5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.392 -1.245 5.704 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.664 -0.444 8.082 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.925 -1.163 9.111 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.447 -2.083 8.741 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.010 -3.260 5.584 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.166 -2.709 7.269 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.116 -4.100 6.696 1.00 0.00 H new ATOM 276 N CYS A 21 -5.606 -2.329 8.401 1.00 0.00 N ATOM 277 CA CYS A 21 -6.576 -2.023 9.445 1.00 0.00 C ATOM 278 C CYS A 21 -7.888 -2.765 9.204 1.00 0.00 C ATOM 279 O CYS A 21 -8.664 -2.994 10.132 1.00 0.00 O ATOM 280 CB CYS A 21 -6.834 -0.516 9.504 1.00 0.00 C ATOM 281 SG CYS A 21 -7.603 0.166 7.999 1.00 0.00 S ATOM 0 H CYS A 21 -5.855 -1.975 7.477 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.162 -2.353 10.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.477 -0.301 10.357 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.889 -0.003 9.681 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.070 -0.387 6.950 1.00 0.00 H new ATOM 286 N HIS A 22 -8.128 -3.139 7.951 1.00 0.00 N ATOM 287 CA HIS A 22 -9.344 -3.857 7.587 1.00 0.00 C ATOM 288 C HIS A 22 -10.562 -2.943 7.680 1.00 0.00 C ATOM 289 O HIS A 22 -11.614 -3.343 8.179 1.00 0.00 O ATOM 290 CB HIS A 22 -9.535 -5.073 8.494 1.00 0.00 C ATOM 291 CG HIS A 22 -8.301 -5.911 8.639 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.567 -5.972 9.805 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.675 -6.725 7.758 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.541 -6.787 9.633 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.584 -7.258 8.400 1.00 0.00 N ATOM 0 H HIS A 22 -7.496 -2.957 7.171 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.242 -4.195 6.556 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.852 -4.734 9.480 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.339 -5.691 8.095 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.977 -6.919 6.739 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.794 -7.027 10.375 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.916 -7.911 7.991 1.00 0.00 H new ATOM 303 N SER A 23 -10.412 -1.714 7.196 1.00 0.00 N ATOM 304 CA SER A 23 -11.499 -0.742 7.229 1.00 0.00 C ATOM 305 C SER A 23 -12.012 -0.454 5.821 1.00 0.00 C ATOM 306 O SER A 23 -11.230 -0.244 4.893 1.00 0.00 O ATOM 307 CB SER A 23 -11.030 0.556 7.889 1.00 0.00 C ATOM 308 OG SER A 23 -10.977 0.421 9.298 1.00 0.00 O ATOM 0 H SER A 23 -9.549 -1.368 6.777 1.00 0.00 H new ATOM 0 HA SER A 23 -12.315 -1.165 7.815 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.045 0.825 7.509 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.707 1.368 7.623 1.00 0.00 H new ATOM 0 HG SER A 23 -10.673 1.263 9.696 1.00 0.00 H new ATOM 314 N LEU A 24 -13.332 -0.444 5.670 1.00 0.00 N ATOM 315 CA LEU A 24 -13.952 -0.182 4.376 1.00 0.00 C ATOM 316 C LEU A 24 -13.267 0.983 3.670 1.00 0.00 C ATOM 317 O LEU A 24 -13.174 2.085 4.214 1.00 0.00 O ATOM 318 CB LEU A 24 -15.441 0.120 4.554 1.00 0.00 C ATOM 319 CG LEU A 24 -16.350 -0.272 3.388 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.889 0.398 2.104 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.380 -1.785 3.221 1.00 0.00 C ATOM 0 H LEU A 24 -13.993 -0.614 6.428 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.839 -1.074 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.791 -0.393 5.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.555 1.189 4.734 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.361 0.070 3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.547 0.108 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.919 1.481 2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.869 0.087 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -17.031 -2.046 2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.372 -2.149 3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.758 -2.244 4.134 1.00 0.00 H new ATOM 333 N LEU A 25 -12.789 0.734 2.456 1.00 0.00 N ATOM 334 CA LEU A 25 -12.114 1.763 1.673 1.00 0.00 C ATOM 335 C LEU A 25 -12.869 2.047 0.379 1.00 0.00 C ATOM 336 O LEU A 25 -13.956 1.513 0.154 1.00 0.00 O ATOM 337 CB LEU A 25 -10.681 1.332 1.357 1.00 0.00 C ATOM 338 CG LEU A 25 -10.477 -0.153 1.056 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.910 -0.474 -0.366 1.00 0.00 C ATOM 340 CD2 LEU A 25 -9.024 -0.547 1.275 1.00 0.00 C ATOM 0 H LEU A 25 -12.856 -0.172 1.992 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.090 2.678 2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.331 1.907 0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.047 1.601 2.202 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.096 -0.731 1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.757 -1.535 -0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.965 -0.230 -0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.318 0.113 -1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.898 -1.607 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.385 0.039 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.747 -0.355 2.312 1.00 0.00 H new ATOM 352 N ILE A 26 -12.286 2.887 -0.469 1.00 0.00 N ATOM 353 CA ILE A 26 -12.903 3.238 -1.742 1.00 0.00 C ATOM 354 C ILE A 26 -11.910 3.096 -2.891 1.00 0.00 C ATOM 355 O ILE A 26 -12.249 2.578 -3.955 1.00 0.00 O ATOM 356 CB ILE A 26 -13.449 4.678 -1.725 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.041 5.038 -3.089 1.00 0.00 C ATOM 358 CG2 ILE A 26 -12.348 5.657 -1.344 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.478 4.596 -3.260 1.00 0.00 C ATOM 0 H ILE A 26 -11.387 3.337 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.732 2.546 -1.893 1.00 0.00 H new ATOM 0 HB ILE A 26 -14.240 4.743 -0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.982 6.118 -3.228 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -13.434 4.583 -3.871 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.749 6.671 -1.336 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.968 5.409 -0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.537 5.593 -2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.832 4.884 -4.250 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -15.541 3.513 -3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -16.098 5.072 -2.500 1.00 0.00 H new ATOM 371 N GLN A 27 -10.684 3.558 -2.668 1.00 0.00 N ATOM 372 CA GLN A 27 -9.642 3.481 -3.685 1.00 0.00 C ATOM 373 C GLN A 27 -8.365 2.876 -3.111 1.00 0.00 C ATOM 374 O GLN A 27 -8.033 1.724 -3.389 1.00 0.00 O ATOM 375 CB GLN A 27 -9.351 4.871 -4.253 1.00 0.00 C ATOM 376 CG GLN A 27 -8.430 4.854 -5.462 1.00 0.00 C ATOM 377 CD GLN A 27 -9.056 4.174 -6.664 1.00 0.00 C ATOM 378 OE1 GLN A 27 -9.955 4.722 -7.303 1.00 0.00 O ATOM 379 NE2 GLN A 27 -8.584 2.974 -6.978 1.00 0.00 N ATOM 0 H GLN A 27 -10.388 3.989 -1.792 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.999 2.836 -4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.292 5.345 -4.531 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.902 5.486 -3.473 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.165 5.878 -5.726 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.504 4.342 -5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.838 2.558 -6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.967 2.468 -7.777 1.00 0.00 H new ATOM 388 N GLY A 28 -7.652 3.661 -2.309 1.00 0.00 N ATOM 389 CA GLY A 28 -6.420 3.185 -1.709 1.00 0.00 C ATOM 390 C GLY A 28 -5.523 2.481 -2.708 1.00 0.00 C ATOM 391 O GLY A 28 -5.617 2.720 -3.912 1.00 0.00 O ATOM 0 H GLY A 28 -7.906 4.618 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.883 4.027 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.657 2.502 -0.893 1.00 0.00 H new ATOM 395 N GLN A 29 -4.650 1.612 -2.208 1.00 0.00 N ATOM 396 CA GLN A 29 -3.731 0.873 -3.067 1.00 0.00 C ATOM 397 C GLN A 29 -4.160 -0.585 -3.195 1.00 0.00 C ATOM 398 O GLN A 29 -4.863 -1.113 -2.334 1.00 0.00 O ATOM 399 CB GLN A 29 -2.308 0.952 -2.513 1.00 0.00 C ATOM 400 CG GLN A 29 -1.854 2.370 -2.201 1.00 0.00 C ATOM 401 CD GLN A 29 -1.660 3.208 -3.449 1.00 0.00 C ATOM 402 OE1 GLN A 29 -2.544 3.283 -4.304 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.501 3.845 -3.561 1.00 0.00 N ATOM 0 H GLN A 29 -4.560 1.402 -1.214 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.753 1.327 -4.058 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.247 0.352 -1.605 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.621 0.510 -3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.591 2.850 -1.557 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.918 2.333 -1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.203 3.755 -2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.315 4.425 -4.379 1.00 0.00 H new ATOM 412 N SER A 30 -3.730 -1.230 -4.275 1.00 0.00 N ATOM 413 CA SER A 30 -4.073 -2.626 -4.518 1.00 0.00 C ATOM 414 C SER A 30 -2.834 -3.431 -4.900 1.00 0.00 C ATOM 415 O SER A 30 -1.834 -2.874 -5.357 1.00 0.00 O ATOM 416 CB SER A 30 -5.124 -2.730 -5.624 1.00 0.00 C ATOM 417 OG SER A 30 -4.570 -2.405 -6.887 1.00 0.00 O ATOM 0 H SER A 30 -3.144 -0.808 -4.995 1.00 0.00 H new ATOM 0 HA SER A 30 -4.484 -3.039 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.529 -3.742 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.955 -2.059 -5.405 1.00 0.00 H new ATOM 0 HG SER A 30 -4.056 -3.168 -7.225 1.00 0.00 H new ATOM 423 N CYS A 31 -2.907 -4.744 -4.712 1.00 0.00 N ATOM 424 CA CYS A 31 -1.794 -5.627 -5.036 1.00 0.00 C ATOM 425 C CYS A 31 -2.083 -6.423 -6.305 1.00 0.00 C ATOM 426 O CYS A 31 -3.140 -7.039 -6.435 1.00 0.00 O ATOM 427 CB CYS A 31 -1.518 -6.582 -3.873 1.00 0.00 C ATOM 428 SG CYS A 31 -0.051 -7.636 -4.108 1.00 0.00 S ATOM 0 H CYS A 31 -3.727 -5.220 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.912 -5.011 -5.208 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.391 -5.999 -2.961 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.390 -7.219 -3.725 1.00 0.00 H new ATOM 0 HG CYS A 31 0.997 -7.033 -3.631 1.00 0.00 H new ATOM 433 N GLU A 32 -1.135 -6.405 -7.237 1.00 0.00 N ATOM 434 CA GLU A 32 -1.288 -7.125 -8.495 1.00 0.00 C ATOM 435 C GLU A 32 -0.641 -8.505 -8.416 1.00 0.00 C ATOM 436 O GLU A 32 -0.210 -9.061 -9.426 1.00 0.00 O ATOM 437 CB GLU A 32 -0.670 -6.326 -9.644 1.00 0.00 C ATOM 438 CG GLU A 32 -1.490 -5.113 -10.052 1.00 0.00 C ATOM 439 CD GLU A 32 -1.780 -4.187 -8.887 1.00 0.00 C ATOM 440 OE1 GLU A 32 -2.719 -4.478 -8.117 1.00 0.00 O ATOM 441 OE2 GLU A 32 -1.068 -3.171 -8.746 1.00 0.00 O ATOM 0 H GLU A 32 -0.254 -5.900 -7.144 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.354 -7.253 -8.682 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.328 -5.998 -9.352 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.550 -6.980 -10.507 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.956 -4.561 -10.826 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.431 -5.446 -10.490 1.00 0.00 H new ATOM 448 N THR A 33 -0.576 -9.053 -7.206 1.00 0.00 N ATOM 449 CA THR A 33 0.019 -10.366 -6.992 1.00 0.00 C ATOM 450 C THR A 33 -1.012 -11.358 -6.466 1.00 0.00 C ATOM 451 O THR A 33 -1.201 -12.433 -7.034 1.00 0.00 O ATOM 452 CB THR A 33 1.198 -10.294 -6.003 1.00 0.00 C ATOM 453 OG1 THR A 33 2.218 -9.432 -6.518 1.00 0.00 O ATOM 454 CG2 THR A 33 1.776 -11.678 -5.749 1.00 0.00 C ATOM 0 H THR A 33 -0.929 -8.607 -6.359 1.00 0.00 H new ATOM 0 HA THR A 33 0.387 -10.708 -7.959 1.00 0.00 H new ATOM 0 HB THR A 33 0.828 -9.893 -5.059 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.963 -9.391 -5.882 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.607 -11.602 -5.048 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.004 -12.323 -5.329 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.131 -12.102 -6.688 1.00 0.00 H new ATOM 462 N CYS A 34 -1.678 -10.990 -5.376 1.00 0.00 N ATOM 463 CA CYS A 34 -2.690 -11.847 -4.772 1.00 0.00 C ATOM 464 C CYS A 34 -4.082 -11.244 -4.938 1.00 0.00 C ATOM 465 O CYS A 34 -5.007 -11.909 -5.403 1.00 0.00 O ATOM 466 CB CYS A 34 -2.388 -12.061 -3.287 1.00 0.00 C ATOM 467 SG CYS A 34 -2.132 -10.519 -2.351 1.00 0.00 S ATOM 0 H CYS A 34 -1.534 -10.103 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.667 -12.810 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.211 -12.615 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.497 -12.682 -3.194 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.858 -10.293 -2.227 1.00 0.00 H new ATOM 472 N GLY A 35 -4.223 -9.979 -4.553 1.00 0.00 N ATOM 473 CA GLY A 35 -5.504 -9.307 -4.666 1.00 0.00 C ATOM 474 C GLY A 35 -5.949 -8.682 -3.359 1.00 0.00 C ATOM 475 O GLY A 35 -7.033 -8.981 -2.857 1.00 0.00 O ATOM 0 H GLY A 35 -3.472 -9.408 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.439 -8.533 -5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.257 -10.021 -4.998 1.00 0.00 H new ATOM 479 N ILE A 36 -5.110 -7.813 -2.805 1.00 0.00 N ATOM 480 CA ILE A 36 -5.423 -7.145 -1.548 1.00 0.00 C ATOM 481 C ILE A 36 -5.298 -5.632 -1.683 1.00 0.00 C ATOM 482 O ILE A 36 -4.505 -5.133 -2.482 1.00 0.00 O ATOM 483 CB ILE A 36 -4.502 -7.626 -0.411 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.044 -7.292 -0.731 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.673 -9.121 -0.187 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.602 -5.944 -0.205 1.00 0.00 C ATOM 0 H ILE A 36 -4.209 -7.555 -3.207 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.454 -7.401 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.780 -7.108 0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.402 -8.065 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.903 -7.315 -1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.016 -9.446 0.619 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.708 -9.333 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.418 -9.657 -1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.558 -5.775 -0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.219 -5.161 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.710 -5.923 0.879 1.00 0.00 H new ATOM 498 N ARG A 37 -6.085 -4.905 -0.897 1.00 0.00 N ATOM 499 CA ARG A 37 -6.062 -3.448 -0.928 1.00 0.00 C ATOM 500 C ARG A 37 -5.639 -2.881 0.424 1.00 0.00 C ATOM 501 O ARG A 37 -5.917 -3.470 1.469 1.00 0.00 O ATOM 502 CB ARG A 37 -7.438 -2.903 -1.314 1.00 0.00 C ATOM 503 CG ARG A 37 -7.711 -2.942 -2.809 1.00 0.00 C ATOM 504 CD ARG A 37 -8.681 -1.848 -3.227 1.00 0.00 C ATOM 505 NE ARG A 37 -9.364 -2.170 -4.477 1.00 0.00 N ATOM 506 CZ ARG A 37 -9.897 -1.256 -5.279 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.826 0.030 -4.965 1.00 0.00 N ATOM 508 NH2 ARG A 37 -10.503 -1.627 -6.400 1.00 0.00 N ATOM 0 H ARG A 37 -6.747 -5.302 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.333 -3.138 -1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.206 -3.480 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.523 -1.874 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.774 -2.827 -3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.120 -3.915 -3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.419 -1.698 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.140 -0.908 -3.341 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.435 -3.151 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.361 0.320 -4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.237 0.729 -5.584 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.560 -2.615 -6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.912 -0.924 -7.015 1.00 0.00 H new ATOM 522 N MET A 38 -4.966 -1.736 0.396 1.00 0.00 N ATOM 523 CA MET A 38 -4.507 -1.090 1.620 1.00 0.00 C ATOM 524 C MET A 38 -4.612 0.428 1.507 1.00 0.00 C ATOM 525 O MET A 38 -4.253 1.010 0.482 1.00 0.00 O ATOM 526 CB MET A 38 -3.062 -1.491 1.922 1.00 0.00 C ATOM 527 CG MET A 38 -2.892 -2.971 2.223 1.00 0.00 C ATOM 528 SD MET A 38 -1.276 -3.600 1.730 1.00 0.00 S ATOM 529 CE MET A 38 -0.210 -2.730 2.876 1.00 0.00 C ATOM 0 H MET A 38 -4.726 -1.236 -0.460 1.00 0.00 H new ATOM 0 HA MET A 38 -5.148 -1.421 2.438 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.435 -1.228 1.070 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.703 -0.912 2.773 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.032 -3.139 3.291 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.669 -3.534 1.707 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.451 -2.063 2.323 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.818 -2.147 3.568 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.387 -3.450 3.436 1.00 0.00 H new ATOM 539 N HIS A 39 -5.107 1.063 2.564 1.00 0.00 N ATOM 540 CA HIS A 39 -5.259 2.513 2.583 1.00 0.00 C ATOM 541 C HIS A 39 -3.934 3.203 2.273 1.00 0.00 C ATOM 542 O HIS A 39 -2.866 2.599 2.387 1.00 0.00 O ATOM 543 CB HIS A 39 -5.782 2.975 3.943 1.00 0.00 C ATOM 544 CG HIS A 39 -7.242 2.710 4.146 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.721 1.782 5.046 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.331 3.259 3.558 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.041 1.771 5.003 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.436 2.658 4.108 1.00 0.00 N ATOM 0 H HIS A 39 -5.410 0.596 3.419 1.00 0.00 H new ATOM 0 HA HIS A 39 -5.980 2.787 1.813 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.218 2.474 4.729 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.597 4.044 4.050 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.330 4.026 2.798 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.687 1.143 5.599 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.405 2.863 3.865 1.00 0.00 H new ATOM 556 N LEU A 40 -4.009 4.470 1.880 1.00 0.00 N ATOM 557 CA LEU A 40 -2.815 5.241 1.552 1.00 0.00 C ATOM 558 C LEU A 40 -1.848 5.275 2.731 1.00 0.00 C ATOM 559 O LEU A 40 -0.687 4.878 2.625 1.00 0.00 O ATOM 560 CB LEU A 40 -3.200 6.667 1.153 1.00 0.00 C ATOM 561 CG LEU A 40 -3.417 6.910 -0.341 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.102 6.797 -1.097 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.440 5.930 -0.898 1.00 0.00 C ATOM 0 H LEU A 40 -4.884 4.985 1.781 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.318 4.756 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.115 6.936 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.420 7.344 1.501 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.803 7.921 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.276 6.973 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.399 7.538 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.687 5.799 -0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.582 6.118 -1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.083 4.910 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.389 6.059 -0.377 1.00 0.00 H new ATOM 575 N PRO A 41 -2.336 5.757 3.884 1.00 0.00 N ATOM 576 CA PRO A 41 -1.533 5.851 5.106 1.00 0.00 C ATOM 577 C PRO A 41 -1.217 4.482 5.699 1.00 0.00 C ATOM 578 O PRO A 41 -0.408 4.364 6.620 1.00 0.00 O ATOM 579 CB PRO A 41 -2.425 6.652 6.057 1.00 0.00 C ATOM 580 CG PRO A 41 -3.812 6.403 5.575 1.00 0.00 C ATOM 581 CD PRO A 41 -3.711 6.247 4.083 1.00 0.00 C ATOM 0 HA PRO A 41 -0.563 6.312 4.921 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.299 6.323 7.089 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.181 7.714 6.029 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.229 5.507 6.034 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.471 7.231 5.837 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.449 5.541 3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.879 7.193 3.568 1.00 0.00 H new ATOM 589 N CYS A 42 -1.859 3.448 5.165 1.00 0.00 N ATOM 590 CA CYS A 42 -1.647 2.087 5.641 1.00 0.00 C ATOM 591 C CYS A 42 -0.515 1.412 4.872 1.00 0.00 C ATOM 592 O CYS A 42 0.194 0.561 5.409 1.00 0.00 O ATOM 593 CB CYS A 42 -2.933 1.269 5.499 1.00 0.00 C ATOM 594 SG CYS A 42 -4.163 1.586 6.806 1.00 0.00 S ATOM 0 H CYS A 42 -2.531 3.527 4.402 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.369 2.136 6.694 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.384 1.485 4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.679 0.209 5.503 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.289 1.018 6.489 1.00 0.00 H new ATOM 599 N VAL A 43 -0.352 1.798 3.610 1.00 0.00 N ATOM 600 CA VAL A 43 0.695 1.232 2.767 1.00 0.00 C ATOM 601 C VAL A 43 2.055 1.833 3.102 1.00 0.00 C ATOM 602 O VAL A 43 3.049 1.117 3.220 1.00 0.00 O ATOM 603 CB VAL A 43 0.397 1.461 1.273 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.560 0.983 0.418 1.00 0.00 C ATOM 605 CG2 VAL A 43 -0.893 0.762 0.874 1.00 0.00 C ATOM 0 H VAL A 43 -0.931 2.500 3.149 1.00 0.00 H new ATOM 0 HA VAL A 43 0.717 0.160 2.965 1.00 0.00 H new ATOM 0 HB VAL A 43 0.270 2.530 1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.332 1.153 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.461 1.535 0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.722 -0.081 0.587 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.088 0.934 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.798 -0.309 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.719 1.158 1.464 1.00 0.00 H new ATOM 615 N ALA A 44 2.091 3.153 3.253 1.00 0.00 N ATOM 616 CA ALA A 44 3.330 3.851 3.577 1.00 0.00 C ATOM 617 C ALA A 44 3.911 3.354 4.896 1.00 0.00 C ATOM 618 O ALA A 44 4.990 2.762 4.928 1.00 0.00 O ATOM 619 CB ALA A 44 3.089 5.352 3.635 1.00 0.00 C ATOM 0 H ALA A 44 1.277 3.760 3.156 1.00 0.00 H new ATOM 0 HA ALA A 44 4.054 3.641 2.790 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.022 5.861 3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.727 5.700 2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.346 5.572 4.401 1.00 0.00 H new ATOM 625 N LYS A 45 3.190 3.600 5.985 1.00 0.00 N ATOM 626 CA LYS A 45 3.633 3.178 7.308 1.00 0.00 C ATOM 627 C LYS A 45 4.124 1.734 7.283 1.00 0.00 C ATOM 628 O LYS A 45 4.896 1.315 8.146 1.00 0.00 O ATOM 629 CB LYS A 45 2.494 3.323 8.320 1.00 0.00 C ATOM 630 CG LYS A 45 2.970 3.580 9.739 1.00 0.00 C ATOM 631 CD LYS A 45 2.007 4.480 10.496 1.00 0.00 C ATOM 632 CE LYS A 45 2.388 5.946 10.356 1.00 0.00 C ATOM 633 NZ LYS A 45 1.788 6.562 9.141 1.00 0.00 N ATOM 0 H LYS A 45 2.295 4.090 5.977 1.00 0.00 H new ATOM 0 HA LYS A 45 4.462 3.820 7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.845 4.142 8.009 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.890 2.416 8.307 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.074 2.632 10.266 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.957 4.041 9.715 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.995 4.329 10.121 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.001 4.203 11.550 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.059 6.492 11.240 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.473 6.036 10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.852 7.598 9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.302 6.238 8.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.789 6.281 9.067 1.00 0.00 H new ATOM 647 N TYR A 46 3.672 0.978 6.288 1.00 0.00 N ATOM 648 CA TYR A 46 4.065 -0.419 6.151 1.00 0.00 C ATOM 649 C TYR A 46 5.288 -0.556 5.249 1.00 0.00 C ATOM 650 O TYR A 46 6.081 -1.486 5.395 1.00 0.00 O ATOM 651 CB TYR A 46 2.907 -1.244 5.587 1.00 0.00 C ATOM 652 CG TYR A 46 3.018 -2.723 5.878 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.956 -3.202 7.181 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.185 -3.643 4.850 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.058 -4.553 7.451 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.286 -4.996 5.111 1.00 0.00 C ATOM 657 CZ TYR A 46 3.223 -5.445 6.413 1.00 0.00 C ATOM 658 OH TYR A 46 3.324 -6.792 6.678 1.00 0.00 O ATOM 0 H TYR A 46 3.033 1.309 5.565 1.00 0.00 H new ATOM 0 HA TYR A 46 4.322 -0.795 7.141 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.971 -0.870 6.001 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.859 -1.097 4.508 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.826 -2.506 7.997 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.237 -3.294 3.829 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.009 -4.908 8.470 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.414 -5.698 4.300 1.00 0.00 H new ATOM 0 HH TYR A 46 3.435 -7.283 5.837 1.00 0.00 H new ATOM 668 N PHE A 47 5.434 0.380 4.317 1.00 0.00 N ATOM 669 CA PHE A 47 6.559 0.366 3.389 1.00 0.00 C ATOM 670 C PHE A 47 7.410 1.622 3.548 1.00 0.00 C ATOM 671 O PHE A 47 8.083 2.051 2.610 1.00 0.00 O ATOM 672 CB PHE A 47 6.059 0.253 1.948 1.00 0.00 C ATOM 673 CG PHE A 47 5.246 -0.983 1.690 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.581 -2.186 2.291 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.147 -0.943 0.847 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.835 -3.326 2.056 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.397 -2.079 0.610 1.00 0.00 C ATOM 678 CZ PHE A 47 3.742 -3.272 1.214 1.00 0.00 C ATOM 0 H PHE A 47 4.787 1.158 4.184 1.00 0.00 H new ATOM 0 HA PHE A 47 7.177 -0.502 3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.457 1.130 1.711 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.915 0.262 1.273 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.435 -2.233 2.951 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.874 -0.013 0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.107 -4.257 2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.541 -2.034 -0.047 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.158 -4.161 1.028 1.00 0.00 H new ATOM 688 N GLN A 48 7.374 2.208 4.740 1.00 0.00 N ATOM 689 CA GLN A 48 8.141 3.416 5.021 1.00 0.00 C ATOM 690 C GLN A 48 9.275 3.126 5.999 1.00 0.00 C ATOM 691 O GLN A 48 10.360 3.697 5.892 1.00 0.00 O ATOM 692 CB GLN A 48 7.228 4.504 5.589 1.00 0.00 C ATOM 693 CG GLN A 48 7.922 5.424 6.581 1.00 0.00 C ATOM 694 CD GLN A 48 7.356 6.830 6.567 1.00 0.00 C ATOM 695 OE1 GLN A 48 6.142 7.024 6.637 1.00 0.00 O ATOM 696 NE2 GLN A 48 8.235 7.821 6.477 1.00 0.00 N ATOM 0 H GLN A 48 6.822 1.866 5.527 1.00 0.00 H new ATOM 0 HA GLN A 48 8.574 3.767 4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.833 5.101 4.767 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.376 4.033 6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.827 5.008 7.584 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.987 5.463 6.351 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.232 7.615 6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.913 8.789 6.464 1.00 0.00 H new ATOM 755 N PRO A 53 9.570 -2.852 -0.053 1.00 0.00 N ATOM 756 CA PRO A 53 8.153 -3.108 0.221 1.00 0.00 C ATOM 757 C PRO A 53 7.735 -4.523 -0.166 1.00 0.00 C ATOM 758 O PRO A 53 8.023 -4.985 -1.271 1.00 0.00 O ATOM 759 CB PRO A 53 7.431 -2.080 -0.653 1.00 0.00 C ATOM 760 CG PRO A 53 8.384 -1.788 -1.761 1.00 0.00 C ATOM 761 CD PRO A 53 9.760 -1.906 -1.166 1.00 0.00 C ATOM 0 HA PRO A 53 7.921 -3.023 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.490 -2.476 -1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.192 -1.179 -0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.253 -2.491 -2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.218 -0.789 -2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.481 -2.280 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.130 -0.943 -0.816 1.00 0.00 H new ATOM 769 N ARG A 54 7.055 -5.205 0.749 1.00 0.00 N ATOM 770 CA ARG A 54 6.599 -6.568 0.504 1.00 0.00 C ATOM 771 C ARG A 54 5.140 -6.736 0.919 1.00 0.00 C ATOM 772 O ARG A 54 4.801 -6.617 2.097 1.00 0.00 O ATOM 773 CB ARG A 54 7.474 -7.567 1.263 1.00 0.00 C ATOM 774 CG ARG A 54 8.958 -7.428 0.961 1.00 0.00 C ATOM 775 CD ARG A 54 9.738 -8.644 1.436 1.00 0.00 C ATOM 776 NE ARG A 54 11.006 -8.792 0.726 1.00 0.00 N ATOM 777 CZ ARG A 54 11.871 -9.772 0.963 1.00 0.00 C ATOM 778 NH1 ARG A 54 11.606 -10.686 1.886 1.00 0.00 N ATOM 779 NH2 ARG A 54 13.004 -9.840 0.275 1.00 0.00 N ATOM 0 H ARG A 54 6.807 -4.836 1.667 1.00 0.00 H new ATOM 0 HA ARG A 54 6.680 -6.764 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.316 -7.436 2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.154 -8.579 1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.102 -7.298 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.347 -6.532 1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.929 -8.557 2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.135 -9.541 1.292 1.00 0.00 H new ATOM 0 HE ARG A 54 11.240 -8.105 0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.736 -10.638 2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.272 -11.437 2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.211 -9.139 -0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.667 -10.593 0.458 1.00 0.00 H new ATOM 793 N CYS A 55 4.281 -7.012 -0.056 1.00 0.00 N ATOM 794 CA CYS A 55 2.858 -7.195 0.207 1.00 0.00 C ATOM 795 C CYS A 55 2.640 -7.970 1.503 1.00 0.00 C ATOM 796 O CYS A 55 3.199 -9.047 1.713 1.00 0.00 O ATOM 797 CB CYS A 55 2.194 -7.931 -0.958 1.00 0.00 C ATOM 798 SG CYS A 55 0.395 -8.149 -0.771 1.00 0.00 S ATOM 0 H CYS A 55 4.545 -7.114 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 55 2.403 -6.210 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.389 -7.382 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.659 -8.911 -1.067 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.181 -8.013 -1.928 1.00 0.00 H new ATOM 803 N PRO A 56 1.808 -7.411 2.394 1.00 0.00 N ATOM 804 CA PRO A 56 1.495 -8.033 3.684 1.00 0.00 C ATOM 805 C PRO A 56 0.645 -9.290 3.531 1.00 0.00 C ATOM 806 O PRO A 56 0.302 -9.943 4.517 1.00 0.00 O ATOM 807 CB PRO A 56 0.712 -6.944 4.422 1.00 0.00 C ATOM 808 CG PRO A 56 0.118 -6.107 3.342 1.00 0.00 C ATOM 809 CD PRO A 56 1.106 -6.130 2.210 1.00 0.00 C ATOM 0 HA PRO A 56 2.393 -8.360 4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.060 -7.375 5.059 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.365 -6.355 5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.847 -6.504 3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.055 -5.088 3.688 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.608 -6.080 1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.793 -5.285 2.259 1.00 0.00 H new ATOM 817 N HIS A 57 0.309 -9.624 2.290 1.00 0.00 N ATOM 818 CA HIS A 57 -0.501 -10.804 2.008 1.00 0.00 C ATOM 819 C HIS A 57 0.354 -11.920 1.415 1.00 0.00 C ATOM 820 O HIS A 57 0.610 -12.933 2.067 1.00 0.00 O ATOM 821 CB HIS A 57 -1.638 -10.452 1.048 1.00 0.00 C ATOM 822 CG HIS A 57 -2.666 -11.533 0.916 1.00 0.00 C ATOM 823 ND1 HIS A 57 -2.820 -12.498 -0.020 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.696 -11.705 1.816 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -3.929 -13.230 0.328 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.439 -12.732 1.440 1.00 0.00 N flip ATOM 0 H HIS A 57 0.585 -9.094 1.463 1.00 0.00 H new ATOM 0 HA HIS A 57 -0.926 -11.155 2.948 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.124 -9.539 1.393 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.219 -10.238 0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -3.869 -11.096 2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.320 -14.075 -0.219 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.265 -13.080 1.926 1.00 0.00 H new ATOM 834 N CYS A 58 0.792 -11.729 0.175 1.00 0.00 N ATOM 835 CA CYS A 58 1.616 -12.719 -0.506 1.00 0.00 C ATOM 836 C CYS A 58 3.073 -12.611 -0.065 1.00 0.00 C ATOM 837 O CYS A 58 3.783 -13.612 0.018 1.00 0.00 O ATOM 838 CB CYS A 58 1.516 -12.540 -2.023 1.00 0.00 C ATOM 839 SG CYS A 58 1.814 -10.835 -2.591 1.00 0.00 S ATOM 0 H CYS A 58 0.589 -10.897 -0.379 1.00 0.00 H new ATOM 0 HA CYS A 58 1.246 -13.709 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.235 -13.203 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.525 -12.853 -2.351 1.00 0.00 H new ATOM 0 HG CYS A 58 1.078 -10.013 -1.903 1.00 0.00 H new ATOM 844 N ASN A 59 3.511 -11.388 0.216 1.00 0.00 N ATOM 845 CA ASN A 59 4.883 -11.148 0.648 1.00 0.00 C ATOM 846 C ASN A 59 5.865 -11.411 -0.489 1.00 0.00 C ATOM 847 O ASN A 59 6.880 -12.084 -0.303 1.00 0.00 O ATOM 848 CB ASN A 59 5.224 -12.034 1.848 1.00 0.00 C ATOM 849 CG ASN A 59 6.471 -11.569 2.574 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.008 -10.499 2.287 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.939 -12.374 3.521 1.00 0.00 N ATOM 0 H ASN A 59 2.936 -10.548 0.152 1.00 0.00 H new ATOM 0 HA ASN A 59 4.968 -10.102 0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.384 -12.040 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.365 -13.061 1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.776 -12.114 4.044 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.462 -13.252 3.726 1.00 0.00 H new ATOM 858 N ASP A 60 5.558 -10.876 -1.665 1.00 0.00 N ATOM 859 CA ASP A 60 6.414 -11.051 -2.832 1.00 0.00 C ATOM 860 C ASP A 60 7.080 -9.734 -3.220 1.00 0.00 C ATOM 861 O ASP A 60 8.299 -9.591 -3.121 1.00 0.00 O ATOM 862 CB ASP A 60 5.602 -11.592 -4.010 1.00 0.00 C ATOM 863 CG ASP A 60 5.460 -13.101 -3.970 1.00 0.00 C ATOM 864 OD1 ASP A 60 5.605 -13.683 -2.874 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.203 -13.701 -5.035 1.00 0.00 O ATOM 0 H ASP A 60 4.722 -10.317 -1.836 1.00 0.00 H new ATOM 0 HA ASP A 60 7.192 -11.770 -2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.612 -11.136 -4.005 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.083 -11.300 -4.944 1.00 0.00 H new ATOM 870 N TYR A 61 6.273 -8.777 -3.661 1.00 0.00 N ATOM 871 CA TYR A 61 6.785 -7.473 -4.067 1.00 0.00 C ATOM 872 C TYR A 61 5.642 -6.523 -4.414 1.00 0.00 C ATOM 873 O TYR A 61 4.685 -6.905 -5.088 1.00 0.00 O ATOM 874 CB TYR A 61 7.722 -7.621 -5.267 1.00 0.00 C ATOM 875 CG TYR A 61 8.324 -6.313 -5.730 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.311 -5.678 -4.986 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.905 -5.712 -6.910 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.863 -4.483 -5.404 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.453 -4.518 -7.337 1.00 0.00 C ATOM 880 CZ TYR A 61 9.431 -3.907 -6.580 1.00 0.00 C ATOM 881 OH TYR A 61 9.978 -2.717 -7.001 1.00 0.00 O ATOM 0 H TYR A 61 5.262 -8.879 -3.747 1.00 0.00 H new ATOM 0 HA TYR A 61 7.342 -7.052 -3.229 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.526 -8.309 -5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.172 -8.071 -6.094 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.652 -6.127 -4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.138 -6.186 -7.504 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.629 -4.002 -4.813 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.118 -4.065 -8.258 1.00 0.00 H new ATOM 0 HH TYR A 61 9.564 -2.448 -7.848 1.00 0.00 H new ATOM 891 N TRP A 62 5.750 -5.284 -3.949 1.00 0.00 N ATOM 892 CA TRP A 62 4.727 -4.278 -4.210 1.00 0.00 C ATOM 893 C TRP A 62 4.922 -3.647 -5.584 1.00 0.00 C ATOM 894 O TRP A 62 5.883 -2.916 -5.827 1.00 0.00 O ATOM 895 CB TRP A 62 4.758 -3.196 -3.129 1.00 0.00 C ATOM 896 CG TRP A 62 3.450 -2.484 -2.963 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.188 -1.175 -3.251 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.228 -3.041 -2.468 1.00 0.00 C ATOM 899 NE1 TRP A 62 1.875 -0.885 -2.966 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.265 -2.013 -2.485 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.852 -4.308 -2.014 1.00 0.00 C ATOM 902 CZ2 TRP A 62 -0.047 -2.215 -2.064 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.550 -4.507 -1.597 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.387 -3.466 -1.625 1.00 0.00 C ATOM 0 H TRP A 62 6.535 -4.952 -3.389 1.00 0.00 H new ATOM 0 HA TRP A 62 3.755 -4.771 -4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.039 -3.650 -2.179 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.531 -2.468 -3.376 1.00 0.00 H new ATOM 0 HD1 TRP A 62 3.907 -0.471 -3.645 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.428 0.023 -3.092 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.567 -5.117 -1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.770 -1.413 -2.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.249 -5.482 -1.243 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.398 -3.654 -1.294 1.00 0.00 H new ATOM 915 N PRO A 63 3.990 -3.933 -6.505 1.00 0.00 N ATOM 916 CA PRO A 63 4.038 -3.401 -7.871 1.00 0.00 C ATOM 917 C PRO A 63 3.767 -1.902 -7.919 1.00 0.00 C ATOM 918 O PRO A 63 4.506 -1.147 -8.552 1.00 0.00 O ATOM 919 CB PRO A 63 2.927 -4.170 -8.590 1.00 0.00 C ATOM 920 CG PRO A 63 1.978 -4.562 -7.510 1.00 0.00 C ATOM 921 CD PRO A 63 2.818 -4.796 -6.285 1.00 0.00 C ATOM 0 HA PRO A 63 5.022 -3.525 -8.323 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.438 -3.549 -9.341 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.322 -5.045 -9.107 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.242 -3.778 -7.334 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.427 -5.462 -7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.284 -4.525 -5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.103 -5.844 -6.187 1.00 0.00 H new ATOM 929 N HIS A 64 2.702 -1.476 -7.247 1.00 0.00 N ATOM 930 CA HIS A 64 2.333 -0.065 -7.213 1.00 0.00 C ATOM 931 C HIS A 64 3.372 0.750 -6.448 1.00 0.00 C ATOM 932 O HIS A 64 4.193 0.196 -5.717 1.00 0.00 O ATOM 933 CB HIS A 64 0.957 0.109 -6.570 1.00 0.00 C ATOM 934 CG HIS A 64 0.200 1.294 -7.086 1.00 0.00 C ATOM 935 ND1 HIS A 64 -0.619 2.165 -6.452 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.239 1.696 -8.404 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -1.055 3.069 -7.390 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.523 2.764 -8.559 1.00 0.00 N flip ATOM 0 H HIS A 64 2.080 -2.087 -6.719 1.00 0.00 H new ATOM 0 HA HIS A 64 2.295 0.300 -8.239 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.368 -0.792 -6.743 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.079 0.208 -5.491 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.804 1.213 -9.188 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.724 3.895 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.674 3.267 -9.433 1.00 0.00 H new ATOM 946 N GLU A 65 3.329 2.067 -6.621 1.00 0.00 N ATOM 947 CA GLU A 65 4.268 2.956 -5.948 1.00 0.00 C ATOM 948 C GLU A 65 3.911 3.107 -4.472 1.00 0.00 C ATOM 949 O GLU A 65 2.816 2.737 -4.046 1.00 0.00 O ATOM 950 CB GLU A 65 4.280 4.329 -6.624 1.00 0.00 C ATOM 951 CG GLU A 65 3.012 5.133 -6.392 1.00 0.00 C ATOM 952 CD GLU A 65 2.977 6.415 -7.200 1.00 0.00 C ATOM 953 OE1 GLU A 65 3.160 6.344 -8.434 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.768 7.489 -6.599 1.00 0.00 O ATOM 0 H GLU A 65 2.654 2.542 -7.221 1.00 0.00 H new ATOM 0 HA GLU A 65 5.262 2.515 -6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.134 4.898 -6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.424 4.195 -7.696 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.147 4.522 -6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 65 2.928 5.374 -5.332 1.00 0.00 H new ATOM 961 N ILE A 66 4.842 3.653 -3.697 1.00 0.00 N ATOM 962 CA ILE A 66 4.626 3.854 -2.269 1.00 0.00 C ATOM 963 C ILE A 66 4.127 5.265 -1.982 1.00 0.00 C ATOM 964 O ILE A 66 4.736 6.259 -2.379 1.00 0.00 O ATOM 965 CB ILE A 66 5.915 3.603 -1.464 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.467 2.208 -1.764 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.649 3.765 0.025 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.476 1.096 -1.498 1.00 0.00 C ATOM 0 H ILE A 66 5.753 3.964 -4.034 1.00 0.00 H new ATOM 0 HA ILE A 66 3.868 3.134 -1.960 1.00 0.00 H new ATOM 0 HB ILE A 66 6.661 4.339 -1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.777 2.166 -2.808 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.359 2.041 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.569 3.585 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.298 4.777 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.889 3.049 0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.935 0.136 -1.732 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.184 1.112 -0.448 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.594 1.238 -2.122 1.00 0.00 H new ATOM 980 N PRO A 67 2.992 5.359 -1.274 1.00 0.00 N ATOM 981 CA PRO A 67 2.386 6.645 -0.915 1.00 0.00 C ATOM 982 C PRO A 67 3.209 7.405 0.120 1.00 0.00 C ATOM 983 O PRO A 67 4.220 6.904 0.614 1.00 0.00 O ATOM 984 CB PRO A 67 1.029 6.246 -0.330 1.00 0.00 C ATOM 985 CG PRO A 67 1.224 4.856 0.167 1.00 0.00 C ATOM 986 CD PRO A 67 2.212 4.216 -0.768 1.00 0.00 C ATOM 0 HA PRO A 67 2.316 7.316 -1.771 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.733 6.917 0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.244 6.290 -1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.599 4.857 1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.282 4.308 0.173 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.845 3.495 -0.251 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.713 3.681 -1.576 1.00 0.00 H new ATOM 994 N LYS A 68 2.771 8.616 0.444 1.00 0.00 N ATOM 995 CA LYS A 68 3.466 9.446 1.421 1.00 0.00 C ATOM 996 C LYS A 68 2.563 9.756 2.611 1.00 0.00 C ATOM 997 O LYS A 68 2.871 9.392 3.746 1.00 0.00 O ATOM 998 CB LYS A 68 3.937 10.749 0.771 1.00 0.00 C ATOM 999 CG LYS A 68 4.918 11.534 1.625 1.00 0.00 C ATOM 1000 CD LYS A 68 5.593 12.636 0.827 1.00 0.00 C ATOM 1001 CE LYS A 68 6.675 13.330 1.640 1.00 0.00 C ATOM 1002 NZ LYS A 68 7.644 14.054 0.770 1.00 0.00 N ATOM 0 H LYS A 68 1.937 9.046 0.044 1.00 0.00 H new ATOM 0 HA LYS A 68 4.334 8.892 1.780 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.404 10.519 -0.187 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.070 11.375 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.394 11.969 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.674 10.859 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.030 12.215 -0.079 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.848 13.367 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.214 14.033 2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.207 12.593 2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.365 14.514 1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.103 13.379 0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.141 14.775 0.215 1.00 0.00 H new