USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 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 Single : A 16 HIS : no HD1:sc= -0.0559 X(o=-0.056,f=0) USER MOD Single : A 17 MET CE :methyl -125:sc= -0.333 (180deg=-2.94!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.112) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 168:sc= -0.532 (180deg=-0.817) USER MOD Single : A 27 ASN : amide:sc= -2.39! C(o=-2.4!,f=-7.7!) USER MOD Single : A 28 MET CE :methyl 148:sc= -0.401 (180deg=-0.88) USER MOD Single : A 31 ASN : amide:sc= -0.465 K(o=-0.47,f=-5.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.00834 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -48:sc= 0.743 USER MOD Single : A 46 GLN : amide:sc= -1.24 K(o=-1.2,f=-3.3!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.671 -13.005 6.771 1.00 0.00 N ATOM 194 CA HIS A 16 -5.797 -13.292 5.639 1.00 0.00 C ATOM 195 C HIS A 16 -5.013 -12.049 5.230 1.00 0.00 C ATOM 196 O HIS A 16 -3.808 -12.114 4.992 1.00 0.00 O ATOM 197 CB HIS A 16 -6.615 -13.807 4.454 1.00 0.00 C ATOM 198 CG HIS A 16 -6.899 -15.276 4.516 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.056 -15.796 5.056 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.169 -16.337 4.100 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.025 -17.114 4.971 1.00 0.00 C ATOM 202 NE2 HIS A 16 -6.891 -17.468 4.395 1.00 0.00 N ATOM 0 HA HIS A 16 -5.089 -14.063 5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.559 -13.264 4.412 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.079 -13.587 3.530 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.200 -16.301 3.625 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.796 -17.787 5.314 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.598 -18.426 4.201 1.00 0.00 H new ATOM 211 N MET A 17 -5.707 -10.918 5.149 1.00 0.00 N ATOM 212 CA MET A 17 -5.075 -9.660 4.768 1.00 0.00 C ATOM 213 C MET A 17 -4.224 -9.112 5.909 1.00 0.00 C ATOM 214 O MET A 17 -3.090 -8.680 5.699 1.00 0.00 O ATOM 215 CB MET A 17 -6.135 -8.632 4.368 1.00 0.00 C ATOM 216 CG MET A 17 -6.495 -8.673 2.892 1.00 0.00 C ATOM 217 SD MET A 17 -6.852 -10.342 2.310 1.00 0.00 S ATOM 218 CE MET A 17 -5.431 -10.648 1.264 1.00 0.00 C ATOM 0 H MET A 17 -6.706 -10.847 5.342 1.00 0.00 H new ATOM 0 HA MET A 17 -4.426 -9.853 3.914 1.00 0.00 H new ATOM 0 HB2 MET A 17 -7.036 -8.802 4.958 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.774 -7.634 4.618 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.363 -8.038 2.716 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.673 -8.258 2.310 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.768 -10.928 0.266 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.823 -9.745 1.203 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.836 -11.458 1.686 1.00 0.00 H new ATOM 228 N SER A 18 -4.777 -9.133 7.117 1.00 0.00 N ATOM 229 CA SER A 18 -4.070 -8.634 8.291 1.00 0.00 C ATOM 230 C SER A 18 -2.641 -9.165 8.330 1.00 0.00 C ATOM 231 O SER A 18 -1.679 -8.398 8.264 1.00 0.00 O ATOM 232 CB SER A 18 -4.811 -9.036 9.568 1.00 0.00 C ATOM 233 OG SER A 18 -5.941 -8.209 9.784 1.00 0.00 O ATOM 0 H SER A 18 -5.713 -9.490 7.309 1.00 0.00 H new ATOM 0 HA SER A 18 -4.034 -7.546 8.228 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.127 -10.077 9.497 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.136 -8.965 10.421 1.00 0.00 H new ATOM 0 HG SER A 18 -6.398 -8.487 10.605 1.00 0.00 H new ATOM 239 N VAL A 19 -2.508 -10.483 8.438 1.00 0.00 N ATOM 240 CA VAL A 19 -1.197 -11.118 8.485 1.00 0.00 C ATOM 241 C VAL A 19 -0.243 -10.485 7.478 1.00 0.00 C ATOM 242 O VAL A 19 0.864 -10.074 7.829 1.00 0.00 O ATOM 243 CB VAL A 19 -1.294 -12.629 8.203 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.197 -12.892 7.007 1.00 0.00 C ATOM 245 CG2 VAL A 19 0.089 -13.219 7.976 1.00 0.00 C ATOM 0 H VAL A 19 -3.293 -11.132 8.495 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.809 -10.968 9.493 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.733 -13.116 9.074 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.254 -13.965 6.823 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.195 -12.506 7.213 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.790 -12.394 6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.001 -14.287 7.778 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.558 -12.729 7.122 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.701 -13.064 8.864 1.00 0.00 H new ATOM 255 N LEU A 20 -0.679 -10.409 6.226 1.00 0.00 N ATOM 256 CA LEU A 20 0.136 -9.824 5.166 1.00 0.00 C ATOM 257 C LEU A 20 0.601 -8.422 5.547 1.00 0.00 C ATOM 258 O LEU A 20 1.749 -8.050 5.304 1.00 0.00 O ATOM 259 CB LEU A 20 -0.655 -9.773 3.857 1.00 0.00 C ATOM 260 CG LEU A 20 -1.220 -11.105 3.363 1.00 0.00 C ATOM 261 CD1 LEU A 20 -2.010 -10.905 2.078 1.00 0.00 C ATOM 262 CD2 LEU A 20 -0.102 -12.115 3.152 1.00 0.00 C ATOM 0 H LEU A 20 -1.592 -10.745 5.919 1.00 0.00 H new ATOM 0 HA LEU A 20 1.015 -10.453 5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.482 -9.074 3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.008 -9.365 3.080 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.895 -11.496 4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.405 -11.863 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.835 -10.217 2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.357 -10.491 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.524 -13.057 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.599 -11.732 2.410 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.421 -12.281 4.094 1.00 0.00 H new ATOM 274 N LYS A 21 -0.297 -7.650 6.148 1.00 0.00 N ATOM 275 CA LYS A 21 0.021 -6.290 6.567 1.00 0.00 C ATOM 276 C LYS A 21 1.122 -6.289 7.622 1.00 0.00 C ATOM 277 O LYS A 21 1.900 -5.340 7.721 1.00 0.00 O ATOM 278 CB LYS A 21 -1.229 -5.599 7.119 1.00 0.00 C ATOM 279 CG LYS A 21 -1.982 -4.785 6.080 1.00 0.00 C ATOM 280 CD LYS A 21 -2.671 -5.680 5.064 1.00 0.00 C ATOM 281 CE LYS A 21 -3.704 -4.912 4.254 1.00 0.00 C ATOM 282 NZ LYS A 21 -3.077 -3.840 3.430 1.00 0.00 N ATOM 0 H LYS A 21 -1.252 -7.943 6.356 1.00 0.00 H new ATOM 0 HA LYS A 21 0.377 -5.742 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.898 -6.353 7.533 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.939 -4.945 7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.723 -4.157 6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.290 -4.117 5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.927 -6.110 4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.155 -6.511 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.242 -5.602 3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.438 -4.470 4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.716 -3.583 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.901 -3.004 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.176 -4.184 3.040 1.00 0.00 H new ATOM 296 N ALA A 22 1.183 -7.359 8.408 1.00 0.00 N ATOM 297 CA ALA A 22 2.192 -7.482 9.453 1.00 0.00 C ATOM 298 C ALA A 22 3.578 -7.701 8.856 1.00 0.00 C ATOM 299 O ALA A 22 4.479 -6.882 9.037 1.00 0.00 O ATOM 300 CB ALA A 22 1.837 -8.621 10.398 1.00 0.00 C ATOM 0 H ALA A 22 0.546 -8.153 8.341 1.00 0.00 H new ATOM 0 HA ALA A 22 2.211 -6.549 10.016 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.599 -8.701 11.173 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.869 -8.423 10.859 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.788 -9.556 9.839 1.00 0.00 H new ATOM 306 N TYR A 23 3.741 -8.811 8.144 1.00 0.00 N ATOM 307 CA TYR A 23 5.019 -9.138 7.522 1.00 0.00 C ATOM 308 C TYR A 23 5.634 -7.909 6.860 1.00 0.00 C ATOM 309 O TYR A 23 6.846 -7.699 6.919 1.00 0.00 O ATOM 310 CB TYR A 23 4.836 -10.250 6.488 1.00 0.00 C ATOM 311 CG TYR A 23 4.635 -11.619 7.099 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.499 -12.098 8.076 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.582 -12.432 6.700 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.320 -13.348 8.637 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.394 -13.682 7.256 1.00 0.00 C ATOM 316 CZ TYR A 23 4.266 -14.136 8.224 1.00 0.00 C ATOM 317 OH TYR A 23 4.083 -15.381 8.780 1.00 0.00 O ATOM 0 H TYR A 23 3.005 -9.499 7.983 1.00 0.00 H new ATOM 0 HA TYR A 23 5.696 -9.484 8.303 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.978 -10.012 5.860 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.710 -10.277 5.837 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.324 -11.483 8.402 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.898 -12.080 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.001 -13.706 9.395 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.569 -14.301 6.935 1.00 0.00 H new ATOM 0 HH TYR A 23 3.295 -15.805 8.380 1.00 0.00 H new ATOM 327 N TYR A 24 4.789 -7.100 6.231 1.00 0.00 N ATOM 328 CA TYR A 24 5.248 -5.892 5.555 1.00 0.00 C ATOM 329 C TYR A 24 5.649 -4.821 6.566 1.00 0.00 C ATOM 330 O TYR A 24 6.689 -4.179 6.427 1.00 0.00 O ATOM 331 CB TYR A 24 4.155 -5.352 4.631 1.00 0.00 C ATOM 332 CG TYR A 24 4.643 -4.290 3.672 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.191 -3.102 4.141 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.555 -4.473 2.298 1.00 0.00 C ATOM 335 CE1 TYR A 24 5.637 -2.128 3.269 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.000 -3.505 1.418 1.00 0.00 C ATOM 337 CZ TYR A 24 5.540 -2.334 1.909 1.00 0.00 C ATOM 338 OH TYR A 24 5.983 -1.367 1.036 1.00 0.00 O ATOM 0 H TYR A 24 3.783 -7.258 6.175 1.00 0.00 H new ATOM 0 HA TYR A 24 6.123 -6.150 4.959 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.732 -6.179 4.060 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.349 -4.939 5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.269 -2.938 5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.131 -5.388 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.059 -1.210 3.650 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.926 -3.664 0.352 1.00 0.00 H new ATOM 0 HH TYR A 24 5.844 -1.670 0.114 1.00 0.00 H new ATOM 348 N ALA A 25 4.814 -4.636 7.584 1.00 0.00 N ATOM 349 CA ALA A 25 5.081 -3.646 8.620 1.00 0.00 C ATOM 350 C ALA A 25 6.534 -3.711 9.080 1.00 0.00 C ATOM 351 O ALA A 25 7.220 -2.691 9.143 1.00 0.00 O ATOM 352 CB ALA A 25 4.142 -3.851 9.800 1.00 0.00 C ATOM 0 H ALA A 25 3.948 -5.159 7.713 1.00 0.00 H new ATOM 0 HA ALA A 25 4.905 -2.657 8.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.352 -3.105 10.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.110 -3.747 9.466 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.290 -4.848 10.214 1.00 0.00 H new ATOM 358 N MET A 26 6.995 -4.915 9.400 1.00 0.00 N ATOM 359 CA MET A 26 8.367 -5.111 9.853 1.00 0.00 C ATOM 360 C MET A 26 9.338 -5.079 8.677 1.00 0.00 C ATOM 361 O MET A 26 10.394 -4.451 8.749 1.00 0.00 O ATOM 362 CB MET A 26 8.495 -6.441 10.599 1.00 0.00 C ATOM 363 CG MET A 26 7.547 -6.569 11.780 1.00 0.00 C ATOM 364 SD MET A 26 5.983 -7.347 11.334 1.00 0.00 S ATOM 365 CE MET A 26 6.531 -9.005 10.936 1.00 0.00 C ATOM 0 H MET A 26 6.439 -5.769 9.354 1.00 0.00 H new ATOM 0 HA MET A 26 8.619 -4.296 10.531 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.307 -7.258 9.903 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.520 -6.553 10.953 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.028 -7.153 12.565 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.351 -5.579 12.193 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.666 -9.663 10.848 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.074 -8.992 9.991 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.187 -9.371 11.726 1.00 0.00 H new ATOM 375 N ASN A 27 8.974 -5.760 7.596 1.00 0.00 N ATOM 376 CA ASN A 27 9.814 -5.809 6.405 1.00 0.00 C ATOM 377 C ASN A 27 9.017 -5.429 5.160 1.00 0.00 C ATOM 378 O ASN A 27 8.253 -6.235 4.630 1.00 0.00 O ATOM 379 CB ASN A 27 10.411 -7.208 6.234 1.00 0.00 C ATOM 380 CG ASN A 27 11.266 -7.323 4.986 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.190 -6.484 4.089 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.085 -8.367 4.925 1.00 0.00 N ATOM 0 H ASN A 27 8.103 -6.286 7.520 1.00 0.00 H new ATOM 0 HA ASN A 27 10.622 -5.088 6.531 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.014 -7.452 7.108 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.605 -7.941 6.188 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.684 -8.498 4.110 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.114 -9.038 5.693 1.00 0.00 H new ATOM 389 N MET A 28 9.202 -4.196 4.700 1.00 0.00 N ATOM 390 CA MET A 28 8.502 -3.710 3.517 1.00 0.00 C ATOM 391 C MET A 28 8.591 -4.721 2.378 1.00 0.00 C ATOM 392 O MET A 28 7.586 -5.307 1.977 1.00 0.00 O ATOM 393 CB MET A 28 9.083 -2.367 3.070 1.00 0.00 C ATOM 394 CG MET A 28 9.023 -1.291 4.142 1.00 0.00 C ATOM 395 SD MET A 28 10.523 -1.221 5.140 1.00 0.00 S ATOM 396 CE MET A 28 9.877 -1.654 6.753 1.00 0.00 C ATOM 0 H MET A 28 9.830 -3.516 5.128 1.00 0.00 H new ATOM 0 HA MET A 28 7.452 -3.575 3.777 1.00 0.00 H new ATOM 0 HB2 MET A 28 10.121 -2.511 2.770 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.542 -2.021 2.189 1.00 0.00 H new ATOM 0 HG2 MET A 28 8.860 -0.322 3.670 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.168 -1.478 4.791 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.638 -2.193 7.317 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.602 -0.746 7.290 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.997 -2.286 6.635 1.00 0.00 H new ATOM 406 N GLU A 29 9.800 -4.919 1.862 1.00 0.00 N ATOM 407 CA GLU A 29 10.018 -5.859 0.769 1.00 0.00 C ATOM 408 C GLU A 29 10.783 -7.088 1.252 1.00 0.00 C ATOM 409 O GLU A 29 12.000 -7.060 1.436 1.00 0.00 O ATOM 410 CB GLU A 29 10.785 -5.182 -0.369 1.00 0.00 C ATOM 411 CG GLU A 29 10.083 -3.958 -0.932 1.00 0.00 C ATOM 412 CD GLU A 29 11.051 -2.951 -1.523 1.00 0.00 C ATOM 413 OE1 GLU A 29 12.164 -3.359 -1.916 1.00 0.00 O ATOM 414 OE2 GLU A 29 10.696 -1.756 -1.592 1.00 0.00 O ATOM 0 H GLU A 29 10.642 -4.442 2.183 1.00 0.00 H new ATOM 0 HA GLU A 29 9.044 -6.181 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.771 -4.891 -0.008 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.939 -5.903 -1.172 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.376 -4.271 -1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.505 -3.480 -0.142 1.00 0.00 H new ATOM 421 N PRO A 30 10.053 -8.193 1.463 1.00 0.00 N ATOM 422 CA PRO A 30 10.641 -9.453 1.928 1.00 0.00 C ATOM 423 C PRO A 30 11.512 -10.113 0.864 1.00 0.00 C ATOM 424 O PRO A 30 11.622 -9.618 -0.257 1.00 0.00 O ATOM 425 CB PRO A 30 9.420 -10.323 2.234 1.00 0.00 C ATOM 426 CG PRO A 30 8.338 -9.776 1.367 1.00 0.00 C ATOM 427 CD PRO A 30 8.598 -8.298 1.264 1.00 0.00 C ATOM 0 HA PRO A 30 11.300 -9.304 2.783 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.615 -11.372 2.010 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.149 -10.268 3.288 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.352 -10.244 0.383 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.356 -9.971 1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.296 -7.903 0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.048 -7.739 2.021 1.00 0.00 H new ATOM 435 N ASN A 31 12.130 -11.233 1.224 1.00 0.00 N ATOM 436 CA ASN A 31 12.992 -11.961 0.300 1.00 0.00 C ATOM 437 C ASN A 31 12.348 -13.278 -0.123 1.00 0.00 C ATOM 438 O ASN A 31 11.491 -13.815 0.579 1.00 0.00 O ATOM 439 CB ASN A 31 14.354 -12.231 0.944 1.00 0.00 C ATOM 440 CG ASN A 31 14.233 -12.653 2.396 1.00 0.00 C ATOM 441 OD1 ASN A 31 13.704 -13.722 2.701 1.00 0.00 O ATOM 442 ND2 ASN A 31 14.723 -11.812 3.299 1.00 0.00 N ATOM 0 H ASN A 31 12.050 -11.656 2.149 1.00 0.00 H new ATOM 0 HA ASN A 31 13.133 -11.344 -0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.870 -13.011 0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.968 -11.333 0.879 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.669 -12.041 4.291 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.153 -10.937 3.000 1.00 0.00 H new ATOM 449 N SER A 32 12.767 -13.793 -1.274 1.00 0.00 N ATOM 450 CA SER A 32 12.229 -15.045 -1.793 1.00 0.00 C ATOM 451 C SER A 32 11.889 -16.003 -0.655 1.00 0.00 C ATOM 452 O SER A 32 10.836 -16.640 -0.659 1.00 0.00 O ATOM 453 CB SER A 32 13.231 -15.700 -2.745 1.00 0.00 C ATOM 454 OG SER A 32 13.707 -14.771 -3.703 1.00 0.00 O ATOM 0 H SER A 32 13.478 -13.362 -1.865 1.00 0.00 H new ATOM 0 HA SER A 32 11.314 -14.819 -2.340 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.069 -16.102 -2.176 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.759 -16.541 -3.253 1.00 0.00 H new ATOM 0 HG SER A 32 14.347 -15.214 -4.298 1.00 0.00 H new ATOM 460 N ASP A 33 12.789 -16.098 0.317 1.00 0.00 N ATOM 461 CA ASP A 33 12.586 -16.977 1.463 1.00 0.00 C ATOM 462 C ASP A 33 11.325 -16.590 2.228 1.00 0.00 C ATOM 463 O ASP A 33 10.460 -17.428 2.483 1.00 0.00 O ATOM 464 CB ASP A 33 13.799 -16.925 2.394 1.00 0.00 C ATOM 465 CG ASP A 33 14.890 -17.892 1.978 1.00 0.00 C ATOM 466 OD1 ASP A 33 15.733 -17.510 1.139 1.00 0.00 O ATOM 467 OD2 ASP A 33 14.902 -19.029 2.493 1.00 0.00 O ATOM 0 H ASP A 33 13.666 -15.577 0.335 1.00 0.00 H new ATOM 0 HA ASP A 33 12.466 -17.995 1.092 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.201 -15.912 2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.483 -17.155 3.411 1.00 0.00 H new ATOM 472 N GLU A 34 11.228 -15.315 2.593 1.00 0.00 N ATOM 473 CA GLU A 34 10.072 -14.818 3.331 1.00 0.00 C ATOM 474 C GLU A 34 8.803 -14.927 2.492 1.00 0.00 C ATOM 475 O GLU A 34 7.823 -15.550 2.904 1.00 0.00 O ATOM 476 CB GLU A 34 10.295 -13.364 3.753 1.00 0.00 C ATOM 477 CG GLU A 34 11.238 -13.210 4.934 1.00 0.00 C ATOM 478 CD GLU A 34 11.583 -11.762 5.221 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.654 -10.929 5.269 1.00 0.00 O ATOM 480 OE2 GLU A 34 12.783 -11.462 5.398 1.00 0.00 O ATOM 0 H GLU A 34 11.935 -14.608 2.390 1.00 0.00 H new ATOM 0 HA GLU A 34 9.951 -15.433 4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.693 -12.806 2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.334 -12.917 4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.781 -13.653 5.819 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.155 -13.766 4.737 1.00 0.00 H new ATOM 487 N LEU A 35 8.826 -14.316 1.312 1.00 0.00 N ATOM 488 CA LEU A 35 7.677 -14.343 0.414 1.00 0.00 C ATOM 489 C LEU A 35 6.960 -15.687 0.487 1.00 0.00 C ATOM 490 O LEU A 35 5.747 -15.745 0.694 1.00 0.00 O ATOM 491 CB LEU A 35 8.123 -14.068 -1.024 1.00 0.00 C ATOM 492 CG LEU A 35 8.163 -12.598 -1.444 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.665 -12.465 -2.873 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.787 -11.964 -1.299 1.00 0.00 C ATOM 0 H LEU A 35 9.628 -13.796 0.955 1.00 0.00 H new ATOM 0 HA LEU A 35 6.983 -13.564 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.118 -14.492 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.453 -14.600 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 35 8.855 -12.071 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.687 -11.412 -3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.670 -12.881 -2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.999 -13.006 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.835 -10.918 -1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.074 -12.493 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.466 -12.026 -0.259 1.00 0.00 H new ATOM 506 N LEU A 36 7.717 -16.766 0.319 1.00 0.00 N ATOM 507 CA LEU A 36 7.154 -18.111 0.369 1.00 0.00 C ATOM 508 C LEU A 36 6.357 -18.321 1.652 1.00 0.00 C ATOM 509 O LEU A 36 5.146 -18.540 1.615 1.00 0.00 O ATOM 510 CB LEU A 36 8.267 -19.155 0.270 1.00 0.00 C ATOM 511 CG LEU A 36 7.817 -20.616 0.247 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.681 -20.809 -0.745 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.986 -21.529 -0.094 1.00 0.00 C ATOM 0 H LEU A 36 8.722 -16.736 0.147 1.00 0.00 H new ATOM 0 HA LEU A 36 6.479 -18.227 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.842 -18.959 -0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.943 -19.017 1.114 1.00 0.00 H new ATOM 0 HG LEU A 36 7.454 -20.880 1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.374 -21.855 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.836 -20.184 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.017 -20.527 -1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.647 -22.565 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.380 -21.265 -1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.769 -21.412 0.655 1.00 0.00 H new ATOM 525 N LYS A 37 7.044 -18.250 2.787 1.00 0.00 N ATOM 526 CA LYS A 37 6.401 -18.428 4.084 1.00 0.00 C ATOM 527 C LYS A 37 5.160 -17.549 4.201 1.00 0.00 C ATOM 528 O LYS A 37 4.094 -18.015 4.605 1.00 0.00 O ATOM 529 CB LYS A 37 7.381 -18.098 5.212 1.00 0.00 C ATOM 530 CG LYS A 37 8.106 -19.314 5.762 1.00 0.00 C ATOM 531 CD LYS A 37 7.394 -19.885 6.977 1.00 0.00 C ATOM 532 CE LYS A 37 6.352 -20.919 6.577 1.00 0.00 C ATOM 533 NZ LYS A 37 5.555 -21.383 7.745 1.00 0.00 N ATOM 0 H LYS A 37 8.047 -18.070 2.835 1.00 0.00 H new ATOM 0 HA LYS A 37 6.096 -19.471 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.116 -17.382 4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.839 -17.611 6.023 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.176 -20.078 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.126 -19.040 6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.123 -20.342 7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.914 -19.078 7.531 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.685 -20.491 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.847 -21.772 6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.856 -22.086 7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.188 -21.814 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.063 -20.573 8.173 1.00 0.00 H new ATOM 547 N ILE A 38 5.305 -16.277 3.844 1.00 0.00 N ATOM 548 CA ILE A 38 4.195 -15.335 3.907 1.00 0.00 C ATOM 549 C ILE A 38 2.940 -15.920 3.268 1.00 0.00 C ATOM 550 O ILE A 38 1.852 -15.856 3.839 1.00 0.00 O ATOM 551 CB ILE A 38 4.542 -14.008 3.208 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.767 -13.366 3.864 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.354 -13.059 3.251 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.386 -12.261 3.037 1.00 0.00 C ATOM 0 H ILE A 38 6.180 -15.876 3.508 1.00 0.00 H new ATOM 0 HA ILE A 38 4.006 -15.141 4.963 1.00 0.00 H new ATOM 0 HB ILE A 38 4.778 -14.216 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.480 -12.964 4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.517 -14.136 4.046 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.616 -12.126 2.753 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.505 -13.516 2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.089 -12.855 4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.249 -11.852 3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.704 -12.662 2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.652 -11.472 2.876 1.00 0.00 H new ATOM 566 N SER A 39 3.100 -16.492 2.079 1.00 0.00 N ATOM 567 CA SER A 39 1.980 -17.088 1.360 1.00 0.00 C ATOM 568 C SER A 39 1.620 -18.449 1.947 1.00 0.00 C ATOM 569 O SER A 39 0.529 -18.970 1.711 1.00 0.00 O ATOM 570 CB SER A 39 2.320 -17.234 -0.125 1.00 0.00 C ATOM 571 OG SER A 39 3.036 -18.432 -0.369 1.00 0.00 O ATOM 0 H SER A 39 3.995 -16.555 1.593 1.00 0.00 H new ATOM 0 HA SER A 39 1.119 -16.427 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.403 -17.229 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.913 -16.379 -0.451 1.00 0.00 H new ATOM 0 HG SER A 39 3.766 -18.515 0.279 1.00 0.00 H new ATOM 577 N ILE A 40 2.543 -19.019 2.713 1.00 0.00 N ATOM 578 CA ILE A 40 2.323 -20.319 3.336 1.00 0.00 C ATOM 579 C ILE A 40 1.458 -20.191 4.585 1.00 0.00 C ATOM 580 O ILE A 40 0.414 -20.832 4.698 1.00 0.00 O ATOM 581 CB ILE A 40 3.655 -20.995 3.714 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.345 -21.546 2.464 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.416 -22.104 4.727 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.641 -22.268 2.759 1.00 0.00 C ATOM 0 H ILE A 40 3.451 -18.601 2.918 1.00 0.00 H new ATOM 0 HA ILE A 40 1.807 -20.937 2.602 1.00 0.00 H new ATOM 0 HB ILE A 40 4.309 -20.250 4.168 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.665 -22.229 1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.545 -20.724 1.777 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.366 -22.572 4.985 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.963 -21.685 5.625 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.748 -22.851 4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.075 -22.632 1.828 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.338 -21.582 3.241 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.445 -23.111 3.422 1.00 0.00 H new ATOM 596 N ALA A 41 1.900 -19.356 5.520 1.00 0.00 N ATOM 597 CA ALA A 41 1.164 -19.140 6.760 1.00 0.00 C ATOM 598 C ALA A 41 -0.321 -18.926 6.487 1.00 0.00 C ATOM 599 O ALA A 41 -1.175 -19.403 7.234 1.00 0.00 O ATOM 600 CB ALA A 41 1.741 -17.953 7.516 1.00 0.00 C ATOM 0 H ALA A 41 2.763 -18.818 5.442 1.00 0.00 H new ATOM 0 HA ALA A 41 1.268 -20.033 7.376 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.182 -17.803 8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.787 -18.146 7.752 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.668 -17.058 6.898 1.00 0.00 H new ATOM 606 N VAL A 42 -0.622 -18.203 5.413 1.00 0.00 N ATOM 607 CA VAL A 42 -2.004 -17.925 5.041 1.00 0.00 C ATOM 608 C VAL A 42 -2.569 -19.032 4.160 1.00 0.00 C ATOM 609 O VAL A 42 -3.765 -19.321 4.198 1.00 0.00 O ATOM 610 CB VAL A 42 -2.126 -16.580 4.299 1.00 0.00 C ATOM 611 CG1 VAL A 42 -1.912 -15.419 5.258 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.138 -16.518 3.145 1.00 0.00 C ATOM 0 H VAL A 42 0.073 -17.799 4.785 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.577 -17.874 5.967 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.133 -16.500 3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.002 -14.478 4.716 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.663 -15.456 6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.918 -15.490 5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.238 -15.562 2.632 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.123 -16.620 3.529 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.344 -17.328 2.446 1.00 0.00 H new ATOM 622 N GLY A 43 -1.701 -19.651 3.366 1.00 0.00 N ATOM 623 CA GLY A 43 -2.132 -20.721 2.485 1.00 0.00 C ATOM 624 C GLY A 43 -2.276 -20.266 1.047 1.00 0.00 C ATOM 625 O GLY A 43 -2.590 -21.065 0.163 1.00 0.00 O ATOM 0 H GLY A 43 -0.706 -19.431 3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.413 -21.539 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.086 -21.114 2.836 1.00 0.00 H new ATOM 629 N LEU A 44 -2.048 -18.979 0.810 1.00 0.00 N ATOM 630 CA LEU A 44 -2.156 -18.418 -0.533 1.00 0.00 C ATOM 631 C LEU A 44 -0.930 -18.770 -1.370 1.00 0.00 C ATOM 632 O LEU A 44 0.149 -19.050 -0.848 1.00 0.00 O ATOM 633 CB LEU A 44 -2.318 -16.899 -0.460 1.00 0.00 C ATOM 634 CG LEU A 44 -3.703 -16.390 -0.055 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.601 -15.015 0.585 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.630 -16.352 -1.261 1.00 0.00 C ATOM 0 H LEU A 44 -1.787 -18.304 1.529 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.036 -18.849 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.588 -16.510 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.070 -16.480 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.122 -17.079 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.596 -14.670 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.972 -15.073 1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.161 -14.315 -0.125 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.611 -15.988 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.215 -15.686 -2.018 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.729 -17.355 -1.676 1.00 0.00 H new ATOM 648 N PRO A 45 -1.098 -18.753 -2.701 1.00 0.00 N ATOM 649 CA PRO A 45 -0.016 -19.066 -3.639 1.00 0.00 C ATOM 650 C PRO A 45 1.060 -17.986 -3.663 1.00 0.00 C ATOM 651 O PRO A 45 0.780 -16.826 -3.964 1.00 0.00 O ATOM 652 CB PRO A 45 -0.729 -19.140 -4.991 1.00 0.00 C ATOM 653 CG PRO A 45 -1.938 -18.286 -4.829 1.00 0.00 C ATOM 654 CD PRO A 45 -2.357 -18.429 -3.392 1.00 0.00 C ATOM 0 HA PRO A 45 0.507 -19.983 -3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.091 -18.774 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.000 -20.166 -5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.716 -17.246 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.734 -18.605 -5.501 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.801 -17.510 -3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.099 -19.217 -3.266 1.00 0.00 H new ATOM 662 N GLN A 46 2.291 -18.375 -3.345 1.00 0.00 N ATOM 663 CA GLN A 46 3.408 -17.439 -3.330 1.00 0.00 C ATOM 664 C GLN A 46 3.331 -16.481 -4.515 1.00 0.00 C ATOM 665 O GLN A 46 3.566 -15.282 -4.370 1.00 0.00 O ATOM 666 CB GLN A 46 4.736 -18.197 -3.357 1.00 0.00 C ATOM 667 CG GLN A 46 5.933 -17.340 -2.976 1.00 0.00 C ATOM 668 CD GLN A 46 7.249 -18.079 -3.121 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.280 -19.242 -3.526 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.345 -17.407 -2.790 1.00 0.00 N ATOM 0 H GLN A 46 2.539 -19.332 -3.094 1.00 0.00 H new ATOM 0 HA GLN A 46 3.349 -16.856 -2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.675 -19.045 -2.675 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.893 -18.603 -4.356 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.951 -16.448 -3.602 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.821 -17.004 -1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.273 -16.445 -2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.259 -17.853 -2.867 1.00 0.00 H new ATOM 679 N GLU A 47 3.002 -17.020 -5.684 1.00 0.00 N ATOM 680 CA GLU A 47 2.895 -16.212 -6.894 1.00 0.00 C ATOM 681 C GLU A 47 2.001 -14.997 -6.660 1.00 0.00 C ATOM 682 O GLU A 47 2.306 -13.892 -7.109 1.00 0.00 O ATOM 683 CB GLU A 47 2.343 -17.051 -8.048 1.00 0.00 C ATOM 684 CG GLU A 47 3.177 -18.283 -8.357 1.00 0.00 C ATOM 685 CD GLU A 47 2.400 -19.335 -9.125 1.00 0.00 C ATOM 686 OE1 GLU A 47 1.207 -19.537 -8.816 1.00 0.00 O ATOM 687 OE2 GLU A 47 2.986 -19.956 -10.037 1.00 0.00 O ATOM 0 H GLU A 47 2.805 -18.012 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 47 3.894 -15.862 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.327 -17.362 -7.807 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.283 -16.430 -8.942 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.053 -17.989 -8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.541 -18.714 -7.424 1.00 0.00 H new ATOM 694 N PHE A 48 0.895 -15.212 -5.955 1.00 0.00 N ATOM 695 CA PHE A 48 -0.045 -14.136 -5.662 1.00 0.00 C ATOM 696 C PHE A 48 0.559 -13.138 -4.679 1.00 0.00 C ATOM 697 O PHE A 48 0.707 -11.956 -4.988 1.00 0.00 O ATOM 698 CB PHE A 48 -1.346 -14.708 -5.093 1.00 0.00 C ATOM 699 CG PHE A 48 -2.352 -13.656 -4.725 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.997 -12.921 -5.707 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.653 -13.401 -3.396 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.923 -11.952 -5.370 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.579 -12.434 -3.054 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.215 -11.709 -4.042 1.00 0.00 C ATOM 0 H PHE A 48 0.628 -16.121 -5.576 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.263 -13.614 -6.594 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.789 -15.382 -5.826 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.116 -15.304 -4.210 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.774 -13.107 -6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.158 -13.965 -2.619 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.418 -11.385 -6.145 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.805 -12.246 -2.015 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.940 -10.953 -3.777 1.00 0.00 H new ATOM 714 N VAL A 49 0.905 -13.624 -3.491 1.00 0.00 N ATOM 715 CA VAL A 49 1.493 -12.776 -2.460 1.00 0.00 C ATOM 716 C VAL A 49 2.493 -11.794 -3.061 1.00 0.00 C ATOM 717 O VAL A 49 2.471 -10.602 -2.754 1.00 0.00 O ATOM 718 CB VAL A 49 2.200 -13.615 -1.379 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.167 -12.753 -0.582 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.180 -14.273 -0.464 1.00 0.00 C ATOM 0 H VAL A 49 0.788 -14.600 -3.219 1.00 0.00 H new ATOM 0 HA VAL A 49 0.674 -12.222 -2.001 1.00 0.00 H new ATOM 0 HB VAL A 49 2.773 -14.401 -1.871 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.657 -13.363 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.918 -12.334 -1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.620 -11.943 -0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.697 -14.862 0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.578 -13.505 0.022 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.532 -14.925 -1.050 1.00 0.00 H new ATOM 730 N LYS A 50 3.370 -12.303 -3.920 1.00 0.00 N ATOM 731 CA LYS A 50 4.378 -11.472 -4.567 1.00 0.00 C ATOM 732 C LYS A 50 3.764 -10.175 -5.085 1.00 0.00 C ATOM 733 O LYS A 50 4.056 -9.094 -4.576 1.00 0.00 O ATOM 734 CB LYS A 50 5.034 -12.234 -5.721 1.00 0.00 C ATOM 735 CG LYS A 50 5.825 -11.346 -6.666 1.00 0.00 C ATOM 736 CD LYS A 50 7.161 -10.944 -6.065 1.00 0.00 C ATOM 737 CE LYS A 50 8.255 -11.937 -6.424 1.00 0.00 C ATOM 738 NZ LYS A 50 9.591 -11.285 -6.507 1.00 0.00 N ATOM 0 H LYS A 50 3.403 -13.288 -4.184 1.00 0.00 H new ATOM 0 HA LYS A 50 5.137 -11.224 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.697 -12.996 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.261 -12.755 -6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.991 -11.871 -7.607 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.246 -10.452 -6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.438 -9.952 -6.421 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.069 -10.879 -4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.284 -12.731 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.020 -12.406 -7.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.309 -11.995 -6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.571 -10.545 -7.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.827 -10.859 -5.588 1.00 0.00 H new ATOM 752 N GLU A 51 2.912 -10.293 -6.099 1.00 0.00 N ATOM 753 CA GLU A 51 2.256 -9.129 -6.684 1.00 0.00 C ATOM 754 C GLU A 51 1.754 -8.183 -5.597 1.00 0.00 C ATOM 755 O GLU A 51 1.900 -6.966 -5.703 1.00 0.00 O ATOM 756 CB GLU A 51 1.091 -9.566 -7.574 1.00 0.00 C ATOM 757 CG GLU A 51 1.525 -10.095 -8.930 1.00 0.00 C ATOM 758 CD GLU A 51 0.358 -10.574 -9.771 1.00 0.00 C ATOM 759 OE1 GLU A 51 -0.670 -9.865 -9.818 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.472 -11.657 -10.382 1.00 0.00 O ATOM 0 H GLU A 51 2.660 -11.182 -6.532 1.00 0.00 H new ATOM 0 HA GLU A 51 2.989 -8.599 -7.292 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.521 -10.338 -7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.420 -8.719 -7.722 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.058 -9.311 -9.468 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.227 -10.917 -8.787 1.00 0.00 H new ATOM 767 N TRP A 52 1.162 -8.753 -4.553 1.00 0.00 N ATOM 768 CA TRP A 52 0.637 -7.961 -3.446 1.00 0.00 C ATOM 769 C TRP A 52 1.728 -7.088 -2.836 1.00 0.00 C ATOM 770 O TRP A 52 1.468 -5.967 -2.399 1.00 0.00 O ATOM 771 CB TRP A 52 0.041 -8.876 -2.376 1.00 0.00 C ATOM 772 CG TRP A 52 -0.730 -8.137 -1.325 1.00 0.00 C ATOM 773 CD1 TRP A 52 -2.016 -7.685 -1.416 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.263 -7.761 -0.024 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.376 -7.052 -0.251 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.318 -7.085 0.619 1.00 0.00 C ATOM 777 CE3 TRP A 52 0.944 -7.931 0.660 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -1.201 -6.581 1.911 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.058 -7.429 1.942 1.00 0.00 C ATOM 780 CH2 TRP A 52 -0.009 -6.762 2.557 1.00 0.00 C ATOM 0 H TRP A 52 1.034 -9.760 -4.450 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.146 -7.311 -3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.616 -9.603 -2.854 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.845 -9.437 -1.900 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.656 -7.807 -2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -3.284 -6.626 -0.064 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.772 -8.445 0.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.022 -6.065 2.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.986 -7.553 2.480 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.112 -6.383 3.561 1.00 0.00 H new ATOM 791 N PHE A 53 2.951 -7.608 -2.810 1.00 0.00 N ATOM 792 CA PHE A 53 4.082 -6.876 -2.252 1.00 0.00 C ATOM 793 C PHE A 53 4.695 -5.946 -3.295 1.00 0.00 C ATOM 794 O PHE A 53 4.946 -4.772 -3.024 1.00 0.00 O ATOM 795 CB PHE A 53 5.142 -7.850 -1.734 1.00 0.00 C ATOM 796 CG PHE A 53 4.885 -8.325 -0.333 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.296 -7.571 0.755 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.235 -9.526 -0.103 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.061 -8.005 2.046 1.00 0.00 C ATOM 800 CE2 PHE A 53 3.997 -9.966 1.186 1.00 0.00 C ATOM 801 CZ PHE A 53 4.411 -9.205 2.261 1.00 0.00 C ATOM 0 H PHE A 53 3.184 -8.534 -3.169 1.00 0.00 H new ATOM 0 HA PHE A 53 3.718 -6.272 -1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.188 -8.712 -2.399 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.118 -7.366 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.806 -6.633 0.592 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.910 -10.126 -0.940 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.385 -7.407 2.885 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.488 -10.904 1.352 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.227 -9.547 3.269 1.00 0.00 H new