USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 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 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= -0.274 (180deg=-0.274) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0303 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= -0.606 (180deg=-0.925!) 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 -111:sc= -0.882 (180deg=-1.33) USER MOD Single : A 27 ASN : amide:sc= -1.5! C(o=-1.5!,f=-1.9!) USER MOD Single : A 28 MET CE :methyl -141:sc=-0.00999 (180deg=-0.296) USER MOD Single : A 31 ASN : amide:sc= -1.85 K(o=-1.9,f=-7.9!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 101:sc= 1.03 USER MOD Single : A 46 GLN : amide:sc= -1.77! X(o=-1.8!,f=-1.5) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.552 -12.962 6.535 1.00 0.00 N ATOM 194 CA HIS A 16 -5.738 -13.230 5.354 1.00 0.00 C ATOM 195 C HIS A 16 -4.899 -12.010 4.984 1.00 0.00 C ATOM 196 O HIS A 16 -3.707 -12.127 4.700 1.00 0.00 O ATOM 197 CB HIS A 16 -6.626 -13.628 4.176 1.00 0.00 C ATOM 198 CG HIS A 16 -6.904 -15.099 4.106 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.970 -15.694 4.747 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.249 -16.094 3.463 1.00 0.00 C ATOM 201 CE1 HIS A 16 -7.957 -16.993 4.504 1.00 0.00 C ATOM 202 NE2 HIS A 16 -6.923 -17.261 3.726 1.00 0.00 N ATOM 0 HA HIS A 16 -5.065 -14.055 5.587 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.572 -13.091 4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.148 -13.312 3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.362 -15.989 2.856 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.670 -17.713 4.878 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.667 -18.185 3.377 1.00 0.00 H new ATOM 211 N MET A 17 -5.530 -10.840 4.989 1.00 0.00 N ATOM 212 CA MET A 17 -4.842 -9.599 4.654 1.00 0.00 C ATOM 213 C MET A 17 -3.965 -9.134 5.813 1.00 0.00 C ATOM 214 O MET A 17 -2.753 -8.983 5.665 1.00 0.00 O ATOM 215 CB MET A 17 -5.854 -8.510 4.296 1.00 0.00 C ATOM 216 CG MET A 17 -6.256 -8.511 2.830 1.00 0.00 C ATOM 217 SD MET A 17 -4.840 -8.370 1.722 1.00 0.00 S ATOM 218 CE MET A 17 -4.930 -9.936 0.857 1.00 0.00 C ATOM 0 H MET A 17 -6.517 -10.726 5.221 1.00 0.00 H new ATOM 0 HA MET A 17 -4.203 -9.788 3.791 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.746 -8.639 4.909 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.432 -7.537 4.548 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.797 -9.430 2.606 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.941 -7.684 2.645 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.117 -10.000 0.134 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.843 -10.753 1.573 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.885 -10.010 0.337 1.00 0.00 H new ATOM 228 N SER A 18 -4.587 -8.909 6.966 1.00 0.00 N ATOM 229 CA SER A 18 -3.863 -8.457 8.149 1.00 0.00 C ATOM 230 C SER A 18 -2.463 -9.062 8.193 1.00 0.00 C ATOM 231 O SER A 18 -1.464 -8.348 8.114 1.00 0.00 O ATOM 232 CB SER A 18 -4.633 -8.831 9.417 1.00 0.00 C ATOM 233 OG SER A 18 -6.023 -8.610 9.254 1.00 0.00 O ATOM 0 H SER A 18 -5.590 -9.032 7.106 1.00 0.00 H new ATOM 0 HA SER A 18 -3.769 -7.372 8.096 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.454 -9.879 9.659 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.264 -8.242 10.257 1.00 0.00 H new ATOM 0 HG SER A 18 -6.493 -8.858 10.078 1.00 0.00 H new ATOM 239 N VAL A 19 -2.400 -10.383 8.322 1.00 0.00 N ATOM 240 CA VAL A 19 -1.123 -11.085 8.376 1.00 0.00 C ATOM 241 C VAL A 19 -0.129 -10.496 7.382 1.00 0.00 C ATOM 242 O VAL A 19 1.016 -10.204 7.731 1.00 0.00 O ATOM 243 CB VAL A 19 -1.296 -12.588 8.082 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.185 -12.795 6.865 1.00 0.00 C ATOM 245 CG2 VAL A 19 0.058 -13.250 7.882 1.00 0.00 C ATOM 0 H VAL A 19 -3.218 -10.989 8.391 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.737 -10.962 9.388 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.780 -13.055 8.939 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.296 -13.862 6.673 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.165 -12.356 7.052 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.732 -12.315 5.998 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.083 -14.311 7.675 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.571 -12.782 7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.657 -13.133 8.785 1.00 0.00 H new ATOM 255 N LEU A 20 -0.573 -10.322 6.142 1.00 0.00 N ATOM 256 CA LEU A 20 0.278 -9.766 5.096 1.00 0.00 C ATOM 257 C LEU A 20 0.795 -8.386 5.490 1.00 0.00 C ATOM 258 O LEU A 20 1.928 -8.022 5.175 1.00 0.00 O ATOM 259 CB LEU A 20 -0.494 -9.676 3.778 1.00 0.00 C ATOM 260 CG LEU A 20 -1.019 -10.998 3.216 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.609 -10.792 1.830 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.090 -12.039 3.178 1.00 0.00 C ATOM 0 H LEU A 20 -1.517 -10.558 5.837 1.00 0.00 H new ATOM 0 HA LEU A 20 1.132 -10.430 4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.340 -9.003 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.154 -9.219 3.031 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.809 -11.362 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.977 -11.743 1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.433 -10.080 1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.840 -10.404 1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.302 -12.973 2.775 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.902 -11.683 2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.465 -12.208 4.187 1.00 0.00 H new ATOM 274 N LYS A 21 -0.043 -7.622 6.184 1.00 0.00 N ATOM 275 CA LYS A 21 0.330 -6.283 6.626 1.00 0.00 C ATOM 276 C LYS A 21 1.347 -6.348 7.761 1.00 0.00 C ATOM 277 O LYS A 21 2.115 -5.410 7.972 1.00 0.00 O ATOM 278 CB LYS A 21 -0.911 -5.511 7.081 1.00 0.00 C ATOM 279 CG LYS A 21 -1.767 -5.004 5.934 1.00 0.00 C ATOM 280 CD LYS A 21 -2.898 -5.967 5.615 1.00 0.00 C ATOM 281 CE LYS A 21 -3.896 -5.353 4.644 1.00 0.00 C ATOM 282 NZ LYS A 21 -3.636 -5.776 3.240 1.00 0.00 N ATOM 0 H LYS A 21 -0.985 -7.907 6.452 1.00 0.00 H new ATOM 0 HA LYS A 21 0.786 -5.762 5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.517 -6.156 7.717 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.598 -4.664 7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.180 -4.028 6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.146 -4.865 5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.488 -6.882 5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.410 -6.247 6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.907 -5.644 4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.846 -4.266 4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.464 -5.554 2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.805 -5.269 2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.457 -6.800 3.214 1.00 0.00 H new ATOM 296 N ALA A 22 1.346 -7.461 8.487 1.00 0.00 N ATOM 297 CA ALA A 22 2.271 -7.649 9.598 1.00 0.00 C ATOM 298 C ALA A 22 3.676 -7.966 9.095 1.00 0.00 C ATOM 299 O ALA A 22 4.664 -7.461 9.628 1.00 0.00 O ATOM 300 CB ALA A 22 1.775 -8.756 10.516 1.00 0.00 C ATOM 0 H ALA A 22 0.715 -8.246 8.326 1.00 0.00 H new ATOM 0 HA ALA A 22 2.317 -6.717 10.162 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.475 -8.886 11.341 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.795 -8.489 10.911 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.699 -9.687 9.955 1.00 0.00 H new ATOM 306 N TYR A 23 3.756 -8.803 8.067 1.00 0.00 N ATOM 307 CA TYR A 23 5.040 -9.189 7.495 1.00 0.00 C ATOM 308 C TYR A 23 5.707 -8.004 6.804 1.00 0.00 C ATOM 309 O TYR A 23 6.918 -7.808 6.913 1.00 0.00 O ATOM 310 CB TYR A 23 4.855 -10.336 6.499 1.00 0.00 C ATOM 311 CG TYR A 23 4.520 -11.657 7.153 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.252 -12.123 8.238 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.472 -12.441 6.685 1.00 0.00 C ATOM 314 CE1 TYR A 23 4.951 -13.330 8.838 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.163 -13.649 7.279 1.00 0.00 C ATOM 316 CZ TYR A 23 3.905 -14.089 8.355 1.00 0.00 C ATOM 317 OH TYR A 23 3.600 -15.292 8.950 1.00 0.00 O ATOM 0 H TYR A 23 2.947 -9.227 7.613 1.00 0.00 H new ATOM 0 HA TYR A 23 5.685 -9.523 8.308 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.061 -10.074 5.800 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.768 -10.450 5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.071 -11.531 8.619 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.889 -12.100 5.842 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.531 -13.678 9.680 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.345 -14.246 6.903 1.00 0.00 H new ATOM 0 HH TYR A 23 2.837 -15.700 8.490 1.00 0.00 H new ATOM 327 N TYR A 24 4.908 -7.216 6.094 1.00 0.00 N ATOM 328 CA TYR A 24 5.420 -6.050 5.383 1.00 0.00 C ATOM 329 C TYR A 24 5.826 -4.951 6.360 1.00 0.00 C ATOM 330 O TYR A 24 6.961 -4.475 6.339 1.00 0.00 O ATOM 331 CB TYR A 24 4.367 -5.518 4.409 1.00 0.00 C ATOM 332 CG TYR A 24 4.934 -4.611 3.340 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.652 -3.470 3.679 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.753 -4.894 1.993 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.171 -2.638 2.706 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.270 -4.069 1.013 1.00 0.00 C ATOM 337 CZ TYR A 24 5.978 -2.942 1.375 1.00 0.00 C ATOM 338 OH TYR A 24 6.494 -2.116 0.402 1.00 0.00 O ATOM 0 H TYR A 24 3.903 -7.363 5.995 1.00 0.00 H new ATOM 0 HA TYR A 24 6.303 -6.357 4.822 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.868 -6.361 3.931 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.607 -4.974 4.970 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.807 -3.230 4.721 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.198 -5.775 1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.725 -1.754 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.121 -4.305 -0.030 1.00 0.00 H new ATOM 0 HH TYR A 24 6.270 -2.473 -0.483 1.00 0.00 H new ATOM 348 N ALA A 25 4.891 -4.554 7.217 1.00 0.00 N ATOM 349 CA ALA A 25 5.151 -3.514 8.204 1.00 0.00 C ATOM 350 C ALA A 25 6.543 -3.666 8.808 1.00 0.00 C ATOM 351 O ALA A 25 7.259 -2.683 8.993 1.00 0.00 O ATOM 352 CB ALA A 25 4.092 -3.547 9.297 1.00 0.00 C ATOM 0 H ALA A 25 3.946 -4.937 7.247 1.00 0.00 H new ATOM 0 HA ALA A 25 5.106 -2.549 7.699 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.299 -2.765 10.028 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.109 -3.381 8.856 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.109 -4.518 9.791 1.00 0.00 H new ATOM 358 N MET A 26 6.918 -4.903 9.113 1.00 0.00 N ATOM 359 CA MET A 26 8.225 -5.183 9.696 1.00 0.00 C ATOM 360 C MET A 26 9.314 -5.157 8.628 1.00 0.00 C ATOM 361 O MET A 26 10.359 -4.534 8.809 1.00 0.00 O ATOM 362 CB MET A 26 8.215 -6.543 10.397 1.00 0.00 C ATOM 363 CG MET A 26 7.177 -6.649 11.502 1.00 0.00 C ATOM 364 SD MET A 26 7.248 -8.227 12.372 1.00 0.00 S ATOM 365 CE MET A 26 6.736 -9.352 11.076 1.00 0.00 C ATOM 0 H MET A 26 6.336 -5.728 8.966 1.00 0.00 H new ATOM 0 HA MET A 26 8.441 -4.406 10.429 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.028 -7.322 9.658 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.202 -6.733 10.818 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.327 -5.838 12.215 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.183 -6.518 11.075 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.752 -9.757 11.313 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.689 -8.817 10.127 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.455 -10.168 10.997 1.00 0.00 H new ATOM 375 N ASN A 27 9.061 -5.837 7.515 1.00 0.00 N ATOM 376 CA ASN A 27 10.020 -5.892 6.418 1.00 0.00 C ATOM 377 C ASN A 27 9.423 -5.304 5.143 1.00 0.00 C ATOM 378 O ASN A 27 8.423 -5.802 4.627 1.00 0.00 O ATOM 379 CB ASN A 27 10.460 -7.336 6.169 1.00 0.00 C ATOM 380 CG ASN A 27 11.669 -7.424 5.258 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.373 -6.437 5.045 1.00 0.00 O ATOM 382 ND2 ASN A 27 11.915 -8.610 4.714 1.00 0.00 N ATOM 0 H ASN A 27 8.200 -6.358 7.349 1.00 0.00 H new ATOM 0 HA ASN A 27 10.889 -5.297 6.699 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.691 -7.812 7.122 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.634 -7.893 5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.714 -8.730 4.092 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.305 -9.401 4.918 1.00 0.00 H new ATOM 389 N MET A 28 10.044 -4.241 4.641 1.00 0.00 N ATOM 390 CA MET A 28 9.575 -3.586 3.425 1.00 0.00 C ATOM 391 C MET A 28 9.591 -4.553 2.246 1.00 0.00 C ATOM 392 O MET A 28 8.542 -4.901 1.704 1.00 0.00 O ATOM 393 CB MET A 28 10.442 -2.366 3.111 1.00 0.00 C ATOM 394 CG MET A 28 10.601 -1.414 4.286 1.00 0.00 C ATOM 395 SD MET A 28 9.272 -0.199 4.379 1.00 0.00 S ATOM 396 CE MET A 28 8.170 -0.992 5.548 1.00 0.00 C ATOM 0 H MET A 28 10.872 -3.815 5.057 1.00 0.00 H new ATOM 0 HA MET A 28 8.548 -3.260 3.590 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.428 -2.704 2.792 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.003 -1.825 2.273 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.629 -1.988 5.212 1.00 0.00 H new ATOM 0 HG3 MET A 28 11.556 -0.896 4.203 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.137 -0.833 5.239 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.379 -2.061 5.578 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.322 -0.565 6.539 1.00 0.00 H new ATOM 406 N GLU A 29 10.786 -4.983 1.854 1.00 0.00 N ATOM 407 CA GLU A 29 10.936 -5.909 0.738 1.00 0.00 C ATOM 408 C GLU A 29 11.450 -7.263 1.219 1.00 0.00 C ATOM 409 O GLU A 29 12.635 -7.441 1.501 1.00 0.00 O ATOM 410 CB GLU A 29 11.892 -5.331 -0.308 1.00 0.00 C ATOM 411 CG GLU A 29 11.332 -4.125 -1.044 1.00 0.00 C ATOM 412 CD GLU A 29 12.340 -3.498 -1.988 1.00 0.00 C ATOM 413 OE1 GLU A 29 13.443 -3.139 -1.527 1.00 0.00 O ATOM 414 OE2 GLU A 29 12.024 -3.368 -3.190 1.00 0.00 O ATOM 0 H GLU A 29 11.664 -4.705 2.293 1.00 0.00 H new ATOM 0 HA GLU A 29 9.955 -6.052 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.824 -5.047 0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.136 -6.107 -1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.450 -4.426 -1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.007 -3.380 -0.318 1.00 0.00 H new ATOM 421 N PRO A 30 10.537 -8.241 1.317 1.00 0.00 N ATOM 422 CA PRO A 30 10.873 -9.595 1.764 1.00 0.00 C ATOM 423 C PRO A 30 11.717 -10.351 0.742 1.00 0.00 C ATOM 424 O PRO A 30 11.845 -9.927 -0.405 1.00 0.00 O ATOM 425 CB PRO A 30 9.506 -10.264 1.928 1.00 0.00 C ATOM 426 CG PRO A 30 8.606 -9.517 1.006 1.00 0.00 C ATOM 427 CD PRO A 30 9.107 -8.099 0.997 1.00 0.00 C ATOM 0 HA PRO A 30 11.471 -9.586 2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.549 -11.322 1.668 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.156 -10.203 2.959 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.630 -9.946 0.004 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.572 -9.563 1.347 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.957 -7.626 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.589 -7.485 1.734 1.00 0.00 H new ATOM 435 N ASN A 31 12.290 -11.472 1.168 1.00 0.00 N ATOM 436 CA ASN A 31 13.121 -12.286 0.289 1.00 0.00 C ATOM 437 C ASN A 31 12.391 -13.561 -0.124 1.00 0.00 C ATOM 438 O ASN A 31 11.479 -14.016 0.565 1.00 0.00 O ATOM 439 CB ASN A 31 14.438 -12.641 0.983 1.00 0.00 C ATOM 440 CG ASN A 31 14.245 -12.984 2.448 1.00 0.00 C ATOM 441 OD1 ASN A 31 13.865 -14.103 2.790 1.00 0.00 O ATOM 442 ND2 ASN A 31 14.508 -12.018 3.320 1.00 0.00 N ATOM 0 H ASN A 31 12.194 -11.837 2.116 1.00 0.00 H new ATOM 0 HA ASN A 31 13.335 -11.705 -0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.898 -13.487 0.472 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.129 -11.802 0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.397 -12.189 4.319 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.821 -11.105 2.990 1.00 0.00 H new ATOM 449 N SER A 32 12.800 -14.131 -1.253 1.00 0.00 N ATOM 450 CA SER A 32 12.183 -15.352 -1.759 1.00 0.00 C ATOM 451 C SER A 32 11.811 -16.288 -0.614 1.00 0.00 C ATOM 452 O SER A 32 10.757 -16.925 -0.636 1.00 0.00 O ATOM 453 CB SER A 32 13.130 -16.063 -2.727 1.00 0.00 C ATOM 454 OG SER A 32 14.396 -16.288 -2.130 1.00 0.00 O ATOM 0 H SER A 32 13.555 -13.767 -1.834 1.00 0.00 H new ATOM 0 HA SER A 32 11.272 -15.076 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.695 -17.014 -3.033 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.251 -15.463 -3.629 1.00 0.00 H new ATOM 0 HG SER A 32 14.982 -16.745 -2.769 1.00 0.00 H new ATOM 460 N ASP A 33 12.682 -16.366 0.385 1.00 0.00 N ATOM 461 CA ASP A 33 12.446 -17.223 1.541 1.00 0.00 C ATOM 462 C ASP A 33 11.223 -16.755 2.324 1.00 0.00 C ATOM 463 O ASP A 33 10.339 -17.549 2.644 1.00 0.00 O ATOM 464 CB ASP A 33 13.675 -17.238 2.452 1.00 0.00 C ATOM 465 CG ASP A 33 14.683 -18.294 2.047 1.00 0.00 C ATOM 466 OD1 ASP A 33 15.161 -18.248 0.893 1.00 0.00 O ATOM 467 OD2 ASP A 33 14.996 -19.167 2.883 1.00 0.00 O ATOM 0 H ASP A 33 13.559 -15.846 0.418 1.00 0.00 H new ATOM 0 HA ASP A 33 12.259 -18.234 1.180 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.152 -16.258 2.430 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.359 -17.416 3.480 1.00 0.00 H new ATOM 472 N GLU A 34 11.180 -15.462 2.628 1.00 0.00 N ATOM 473 CA GLU A 34 10.066 -14.890 3.375 1.00 0.00 C ATOM 474 C GLU A 34 8.776 -14.955 2.563 1.00 0.00 C ATOM 475 O GLU A 34 7.772 -15.509 3.013 1.00 0.00 O ATOM 476 CB GLU A 34 10.369 -13.439 3.756 1.00 0.00 C ATOM 477 CG GLU A 34 11.550 -13.292 4.701 1.00 0.00 C ATOM 478 CD GLU A 34 11.156 -13.451 6.156 1.00 0.00 C ATOM 479 OE1 GLU A 34 11.081 -14.604 6.629 1.00 0.00 O ATOM 480 OE2 GLU A 34 10.922 -12.421 6.823 1.00 0.00 O ATOM 0 H GLU A 34 11.903 -14.791 2.369 1.00 0.00 H new ATOM 0 HA GLU A 34 9.933 -15.476 4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.567 -12.868 2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.485 -13.002 4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.306 -14.036 4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.006 -12.313 4.557 1.00 0.00 H new ATOM 487 N LEU A 35 8.810 -14.385 1.363 1.00 0.00 N ATOM 488 CA LEU A 35 7.644 -14.377 0.486 1.00 0.00 C ATOM 489 C LEU A 35 6.893 -15.702 0.567 1.00 0.00 C ATOM 490 O LEU A 35 5.685 -15.730 0.806 1.00 0.00 O ATOM 491 CB LEU A 35 8.069 -14.106 -0.958 1.00 0.00 C ATOM 492 CG LEU A 35 8.109 -12.637 -1.381 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.722 -12.497 -2.766 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.711 -12.036 -1.351 1.00 0.00 C ATOM 0 H LEU A 35 9.632 -13.922 0.975 1.00 0.00 H new ATOM 0 HA LEU A 35 6.977 -13.581 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.060 -14.534 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.387 -14.636 -1.622 1.00 0.00 H new ATOM 0 HG LEU A 35 8.733 -12.091 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.742 -11.445 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.739 -12.890 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.125 -13.056 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.758 -10.990 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.064 -12.584 -2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.308 -12.103 -0.340 1.00 0.00 H new ATOM 506 N LEU A 36 7.616 -16.799 0.370 1.00 0.00 N ATOM 507 CA LEU A 36 7.019 -18.129 0.422 1.00 0.00 C ATOM 508 C LEU A 36 6.192 -18.305 1.692 1.00 0.00 C ATOM 509 O LEU A 36 4.974 -18.471 1.635 1.00 0.00 O ATOM 510 CB LEU A 36 8.107 -19.201 0.356 1.00 0.00 C ATOM 511 CG LEU A 36 7.635 -20.648 0.511 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.411 -20.905 -0.353 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.755 -21.615 0.156 1.00 0.00 C ATOM 0 H LEU A 36 8.617 -16.794 0.173 1.00 0.00 H new ATOM 0 HA LEU A 36 6.358 -18.238 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.622 -19.109 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.841 -18.994 1.135 1.00 0.00 H new ATOM 0 HG LEU A 36 7.359 -20.811 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.089 -21.939 -0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.605 -20.236 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.659 -20.724 -1.399 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.401 -22.640 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.063 -21.452 -0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.604 -21.447 0.818 1.00 0.00 H new ATOM 525 N LYS A 37 6.863 -18.265 2.839 1.00 0.00 N ATOM 526 CA LYS A 37 6.191 -18.416 4.124 1.00 0.00 C ATOM 527 C LYS A 37 4.955 -17.526 4.200 1.00 0.00 C ATOM 528 O LYS A 37 3.868 -17.987 4.550 1.00 0.00 O ATOM 529 CB LYS A 37 7.150 -18.074 5.267 1.00 0.00 C ATOM 530 CG LYS A 37 7.871 -19.282 5.838 1.00 0.00 C ATOM 531 CD LYS A 37 7.118 -19.875 7.017 1.00 0.00 C ATOM 532 CE LYS A 37 6.117 -20.928 6.567 1.00 0.00 C ATOM 533 NZ LYS A 37 5.349 -21.490 7.712 1.00 0.00 N ATOM 0 H LYS A 37 7.872 -18.129 2.904 1.00 0.00 H new ATOM 0 HA LYS A 37 5.875 -19.455 4.221 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.888 -17.357 4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.591 -17.584 6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.987 -20.038 5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.873 -18.993 6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.826 -20.320 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.597 -19.082 7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.426 -20.488 5.848 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.643 -21.733 6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.678 -22.204 7.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.005 -21.932 8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.826 -20.727 8.187 1.00 0.00 H new ATOM 547 N ILE A 38 5.128 -16.251 3.869 1.00 0.00 N ATOM 548 CA ILE A 38 4.025 -15.298 3.898 1.00 0.00 C ATOM 549 C ILE A 38 2.777 -15.883 3.246 1.00 0.00 C ATOM 550 O ILE A 38 1.687 -15.837 3.816 1.00 0.00 O ATOM 551 CB ILE A 38 4.397 -13.985 3.184 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.630 -13.356 3.835 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.224 -13.017 3.212 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.368 -12.396 2.929 1.00 0.00 C ATOM 0 H ILE A 38 6.021 -15.854 3.578 1.00 0.00 H new ATOM 0 HA ILE A 38 3.818 -15.085 4.947 1.00 0.00 H new ATOM 0 HB ILE A 38 4.634 -14.209 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.324 -12.828 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.312 -14.148 4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.502 -12.094 2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.369 -13.466 2.706 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.959 -12.796 4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.231 -11.988 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.704 -12.924 2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.702 -11.583 2.640 1.00 0.00 H new ATOM 566 N SER A 39 2.944 -16.434 2.048 1.00 0.00 N ATOM 567 CA SER A 39 1.830 -17.027 1.317 1.00 0.00 C ATOM 568 C SER A 39 1.446 -18.377 1.914 1.00 0.00 C ATOM 569 O SER A 39 0.355 -18.890 1.664 1.00 0.00 O ATOM 570 CB SER A 39 2.193 -17.193 -0.160 1.00 0.00 C ATOM 571 OG SER A 39 2.780 -18.460 -0.401 1.00 0.00 O ATOM 0 H SER A 39 3.840 -16.482 1.563 1.00 0.00 H new ATOM 0 HA SER A 39 0.974 -16.357 1.400 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.298 -17.081 -0.773 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.885 -16.405 -0.459 1.00 0.00 H new ATOM 0 HG SER A 39 2.109 -19.064 -0.781 1.00 0.00 H new ATOM 577 N ILE A 40 2.350 -18.947 2.703 1.00 0.00 N ATOM 578 CA ILE A 40 2.107 -20.237 3.336 1.00 0.00 C ATOM 579 C ILE A 40 1.230 -20.085 4.574 1.00 0.00 C ATOM 580 O ILE A 40 0.155 -20.677 4.662 1.00 0.00 O ATOM 581 CB ILE A 40 3.425 -20.926 3.736 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.130 -21.483 2.498 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.159 -22.033 4.745 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.441 -22.171 2.809 1.00 0.00 C ATOM 0 H ILE A 40 3.258 -18.536 2.919 1.00 0.00 H new ATOM 0 HA ILE A 40 1.592 -20.856 2.602 1.00 0.00 H new ATOM 0 HB ILE A 40 4.078 -20.187 4.201 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.467 -22.190 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.313 -20.669 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.100 -22.510 5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.695 -21.610 5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.491 -22.773 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.886 -22.541 1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.121 -21.462 3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.262 -23.006 3.486 1.00 0.00 H new ATOM 596 N ALA A 41 1.696 -19.285 5.528 1.00 0.00 N ATOM 597 CA ALA A 41 0.952 -19.051 6.760 1.00 0.00 C ATOM 598 C ALA A 41 -0.515 -18.753 6.467 1.00 0.00 C ATOM 599 O ALA A 41 -1.402 -19.145 7.225 1.00 0.00 O ATOM 600 CB ALA A 41 1.578 -17.909 7.545 1.00 0.00 C ATOM 0 H ALA A 41 2.585 -18.788 5.471 1.00 0.00 H new ATOM 0 HA ALA A 41 0.998 -19.959 7.362 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.013 -17.745 8.462 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.609 -18.161 7.794 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.562 -17.001 6.942 1.00 0.00 H new ATOM 606 N VAL A 42 -0.763 -18.055 5.363 1.00 0.00 N ATOM 607 CA VAL A 42 -2.123 -17.705 4.971 1.00 0.00 C ATOM 608 C VAL A 42 -2.733 -18.782 4.081 1.00 0.00 C ATOM 609 O VAL A 42 -3.953 -18.921 4.004 1.00 0.00 O ATOM 610 CB VAL A 42 -2.162 -16.357 4.226 1.00 0.00 C ATOM 611 CG1 VAL A 42 -1.885 -15.209 5.185 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.166 -16.354 3.076 1.00 0.00 C ATOM 0 H VAL A 42 -0.041 -17.721 4.725 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.706 -17.623 5.888 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.161 -16.220 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.917 -14.265 4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.641 -15.201 5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.899 -15.338 5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.207 -15.394 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.160 -16.514 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.415 -17.152 2.377 1.00 0.00 H new ATOM 622 N GLY A 43 -1.875 -19.544 3.410 1.00 0.00 N ATOM 623 CA GLY A 43 -2.348 -20.600 2.535 1.00 0.00 C ATOM 624 C GLY A 43 -2.459 -20.151 1.091 1.00 0.00 C ATOM 625 O GLY A 43 -3.005 -20.867 0.250 1.00 0.00 O ATOM 0 H GLY A 43 -0.861 -19.449 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.669 -21.450 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.322 -20.945 2.881 1.00 0.00 H new ATOM 629 N LEU A 44 -1.943 -18.961 0.802 1.00 0.00 N ATOM 630 CA LEU A 44 -1.988 -18.416 -0.550 1.00 0.00 C ATOM 631 C LEU A 44 -0.735 -18.795 -1.332 1.00 0.00 C ATOM 632 O LEU A 44 0.322 -19.071 -0.763 1.00 0.00 O ATOM 633 CB LEU A 44 -2.132 -16.894 -0.502 1.00 0.00 C ATOM 634 CG LEU A 44 -3.508 -16.362 -0.098 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.405 -14.921 0.378 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.484 -16.473 -1.260 1.00 0.00 C ATOM 0 H LEU A 44 -1.489 -18.356 1.486 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.853 -18.841 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.393 -16.501 0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.885 -16.495 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.884 -16.969 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.394 -14.560 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.739 -14.869 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.008 -14.300 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.458 -16.090 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.113 -15.891 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.581 -17.518 -1.555 1.00 0.00 H new ATOM 648 N PRO A 45 -0.852 -18.808 -2.668 1.00 0.00 N ATOM 649 CA PRO A 45 0.263 -19.149 -3.557 1.00 0.00 C ATOM 650 C PRO A 45 1.347 -18.077 -3.565 1.00 0.00 C ATOM 651 O PRO A 45 1.080 -16.914 -3.866 1.00 0.00 O ATOM 652 CB PRO A 45 -0.400 -19.249 -4.934 1.00 0.00 C ATOM 653 CG PRO A 45 -1.608 -18.383 -4.837 1.00 0.00 C ATOM 654 CD PRO A 45 -2.081 -18.490 -3.414 1.00 0.00 C ATOM 0 HA PRO A 45 0.769 -20.062 -3.244 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.271 -18.906 -5.722 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.669 -20.279 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.369 -17.351 -5.092 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.381 -18.713 -5.531 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.531 -17.559 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.834 -19.270 -3.299 1.00 0.00 H new ATOM 662 N GLN A 46 2.570 -18.477 -3.233 1.00 0.00 N ATOM 663 CA GLN A 46 3.695 -17.549 -3.201 1.00 0.00 C ATOM 664 C GLN A 46 3.644 -16.592 -4.388 1.00 0.00 C ATOM 665 O GLN A 46 4.011 -15.423 -4.270 1.00 0.00 O ATOM 666 CB GLN A 46 5.017 -18.317 -3.207 1.00 0.00 C ATOM 667 CG GLN A 46 6.235 -17.433 -2.989 1.00 0.00 C ATOM 668 CD GLN A 46 7.532 -18.218 -2.984 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.604 -19.324 -3.519 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.567 -17.647 -2.377 1.00 0.00 N ATOM 0 H GLN A 46 2.807 -19.437 -2.982 1.00 0.00 H new ATOM 0 HA GLN A 46 3.626 -16.965 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.988 -19.080 -2.429 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.121 -18.837 -4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.275 -16.677 -3.773 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.131 -16.905 -2.041 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.462 -16.728 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.466 -18.127 -2.342 1.00 0.00 H new ATOM 679 N GLU A 47 3.187 -17.097 -5.530 1.00 0.00 N ATOM 680 CA GLU A 47 3.090 -16.286 -6.738 1.00 0.00 C ATOM 681 C GLU A 47 2.190 -15.075 -6.510 1.00 0.00 C ATOM 682 O GLU A 47 2.533 -13.953 -6.883 1.00 0.00 O ATOM 683 CB GLU A 47 2.552 -17.124 -7.899 1.00 0.00 C ATOM 684 CG GLU A 47 3.449 -18.291 -8.275 1.00 0.00 C ATOM 685 CD GLU A 47 3.094 -18.890 -9.622 1.00 0.00 C ATOM 686 OE1 GLU A 47 2.255 -19.814 -9.659 1.00 0.00 O ATOM 687 OE2 GLU A 47 3.655 -18.433 -10.640 1.00 0.00 O ATOM 0 H GLU A 47 2.879 -18.063 -5.644 1.00 0.00 H new ATOM 0 HA GLU A 47 4.090 -15.931 -6.988 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.566 -17.505 -7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.422 -16.482 -8.770 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.486 -17.956 -8.293 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.376 -19.062 -7.508 1.00 0.00 H new ATOM 694 N PHE A 48 1.035 -15.311 -5.895 1.00 0.00 N ATOM 695 CA PHE A 48 0.084 -14.241 -5.618 1.00 0.00 C ATOM 696 C PHE A 48 0.687 -13.209 -4.670 1.00 0.00 C ATOM 697 O PHE A 48 0.735 -12.018 -4.979 1.00 0.00 O ATOM 698 CB PHE A 48 -1.200 -14.815 -5.015 1.00 0.00 C ATOM 699 CG PHE A 48 -2.195 -13.764 -4.612 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.922 -13.077 -5.570 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.402 -13.464 -3.275 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.838 -12.109 -5.202 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.317 -12.498 -2.901 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.036 -11.820 -3.866 1.00 0.00 C ATOM 0 H PHE A 48 0.736 -16.234 -5.579 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.154 -13.747 -6.560 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.664 -15.485 -5.739 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.945 -15.416 -4.142 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.772 -13.300 -6.616 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.842 -13.991 -2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.398 -11.579 -5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.470 -12.274 -1.856 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.752 -11.065 -3.576 1.00 0.00 H new ATOM 714 N VAL A 49 1.147 -13.674 -3.512 1.00 0.00 N ATOM 715 CA VAL A 49 1.748 -12.793 -2.518 1.00 0.00 C ATOM 716 C VAL A 49 2.785 -11.874 -3.154 1.00 0.00 C ATOM 717 O VAL A 49 2.774 -10.662 -2.935 1.00 0.00 O ATOM 718 CB VAL A 49 2.416 -13.597 -1.386 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.386 -12.720 -0.609 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.363 -14.190 -0.462 1.00 0.00 C ATOM 0 H VAL A 49 1.115 -14.656 -3.240 1.00 0.00 H new ATOM 0 HA VAL A 49 0.941 -12.191 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 49 2.981 -14.417 -1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.848 -13.305 0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.159 -12.348 -1.282 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.847 -11.878 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.852 -14.755 0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.770 -13.387 -0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.712 -14.854 -1.031 1.00 0.00 H new ATOM 730 N LYS A 50 3.680 -12.457 -3.943 1.00 0.00 N ATOM 731 CA LYS A 50 4.724 -11.692 -4.614 1.00 0.00 C ATOM 732 C LYS A 50 4.173 -10.375 -5.152 1.00 0.00 C ATOM 733 O LYS A 50 4.633 -9.299 -4.774 1.00 0.00 O ATOM 734 CB LYS A 50 5.330 -12.509 -5.757 1.00 0.00 C ATOM 735 CG LYS A 50 6.310 -11.724 -6.613 1.00 0.00 C ATOM 736 CD LYS A 50 7.604 -11.448 -5.867 1.00 0.00 C ATOM 737 CE LYS A 50 8.540 -10.568 -6.681 1.00 0.00 C ATOM 738 NZ LYS A 50 9.748 -10.176 -5.904 1.00 0.00 N ATOM 0 H LYS A 50 3.703 -13.459 -4.134 1.00 0.00 H new ATOM 0 HA LYS A 50 5.502 -11.469 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.839 -13.378 -5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.526 -12.884 -6.391 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.526 -12.281 -7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.855 -10.781 -6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.381 -10.963 -4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.099 -12.391 -5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.845 -11.099 -7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.008 -9.672 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.361 -9.577 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.459 -9.647 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.269 -11.029 -5.619 1.00 0.00 H new ATOM 752 N GLU A 51 3.183 -10.470 -6.035 1.00 0.00 N ATOM 753 CA GLU A 51 2.570 -9.285 -6.624 1.00 0.00 C ATOM 754 C GLU A 51 1.996 -8.375 -5.542 1.00 0.00 C ATOM 755 O GLU A 51 2.102 -7.152 -5.626 1.00 0.00 O ATOM 756 CB GLU A 51 1.466 -9.689 -7.604 1.00 0.00 C ATOM 757 CG GLU A 51 1.991 -10.191 -8.939 1.00 0.00 C ATOM 758 CD GLU A 51 0.893 -10.368 -9.969 1.00 0.00 C ATOM 759 OE1 GLU A 51 0.531 -9.372 -10.629 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.394 -11.504 -10.114 1.00 0.00 O ATOM 0 H GLU A 51 2.789 -11.354 -6.358 1.00 0.00 H new ATOM 0 HA GLU A 51 3.343 -8.737 -7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.854 -10.467 -7.148 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.815 -8.832 -7.778 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.732 -9.489 -9.321 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.501 -11.143 -8.790 1.00 0.00 H new ATOM 767 N TRP A 52 1.389 -8.981 -4.528 1.00 0.00 N ATOM 768 CA TRP A 52 0.798 -8.226 -3.430 1.00 0.00 C ATOM 769 C TRP A 52 1.829 -7.306 -2.785 1.00 0.00 C ATOM 770 O TRP A 52 1.492 -6.228 -2.293 1.00 0.00 O ATOM 771 CB TRP A 52 0.219 -9.178 -2.382 1.00 0.00 C ATOM 772 CG TRP A 52 -0.491 -8.473 -1.266 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.814 -8.138 -1.219 1.00 0.00 C ATOM 774 CD2 TRP A 52 0.085 -8.016 -0.038 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.095 -7.499 -0.035 1.00 0.00 N ATOM 776 CE2 TRP A 52 -0.947 -7.413 0.708 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.372 -8.059 0.507 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.730 -6.858 1.966 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.586 -7.507 1.755 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.539 -6.914 2.474 1.00 0.00 C ATOM 0 H TRP A 52 1.293 -9.993 -4.444 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.006 -7.612 -3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.475 -9.864 -2.868 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.025 -9.782 -1.966 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.534 -8.345 -1.997 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -3.010 -7.146 0.245 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.185 -8.516 -0.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.535 -6.399 2.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.577 -7.533 2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.738 -6.493 3.448 1.00 0.00 H new ATOM 791 N PHE A 53 3.085 -7.737 -2.789 1.00 0.00 N ATOM 792 CA PHE A 53 4.166 -6.952 -2.204 1.00 0.00 C ATOM 793 C PHE A 53 4.686 -5.917 -3.197 1.00 0.00 C ATOM 794 O PHE A 53 4.977 -4.780 -2.828 1.00 0.00 O ATOM 795 CB PHE A 53 5.307 -7.868 -1.759 1.00 0.00 C ATOM 796 CG PHE A 53 5.174 -8.348 -0.342 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.711 -7.616 0.705 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.512 -9.531 -0.057 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.589 -8.054 2.010 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.387 -9.974 1.247 1.00 0.00 C ATOM 801 CZ PHE A 53 4.927 -9.235 2.281 1.00 0.00 C ATOM 0 H PHE A 53 3.380 -8.627 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 53 3.771 -6.428 -1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.350 -8.731 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.252 -7.336 -1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.231 -6.692 0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.089 -10.114 -0.862 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.011 -7.473 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.867 -10.897 1.457 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.832 -9.580 3.300 1.00 0.00 H new