USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 60 MET CE :methyl -140:sc= -5.53! (180deg=-9.91!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.329 K(o=-0.33,f=-2.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0236 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -170:sc= -0.28 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.251 K(o=-0.25,f=-3.4!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot -130:sc= -0.915 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.0132 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.018) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 59 TYR OH : rot 163:sc= 0.356 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.365 K(o=-0.37,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.876 -4.661 -2.374 1.00 0.00 N ATOM 151 CA PHE A 11 10.453 -4.666 -2.807 1.00 0.00 C ATOM 152 C PHE A 11 9.811 -6.002 -2.438 1.00 0.00 C ATOM 153 O PHE A 11 10.472 -7.019 -2.359 1.00 0.00 O ATOM 154 CB PHE A 11 10.481 -4.479 -4.328 1.00 0.00 C ATOM 155 CG PHE A 11 9.896 -3.132 -4.683 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.711 -2.701 -4.075 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.537 -2.317 -5.622 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.170 -1.455 -4.402 1.00 0.00 C ATOM 159 CE2 PHE A 11 9.995 -1.070 -5.950 1.00 0.00 C ATOM 160 CZ PHE A 11 8.811 -0.639 -5.340 1.00 0.00 C ATOM 0 HA PHE A 11 9.871 -3.880 -2.325 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.505 -4.550 -4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.913 -5.273 -4.813 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.215 -3.332 -3.353 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.450 -2.650 -6.093 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.257 -1.122 -3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.490 -0.440 -6.674 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.392 0.324 -5.594 1.00 0.00 H new ATOM 170 N VAL A 12 8.528 -6.010 -2.207 1.00 0.00 N ATOM 171 CA VAL A 12 7.839 -7.280 -1.835 1.00 0.00 C ATOM 172 C VAL A 12 8.225 -8.409 -2.794 1.00 0.00 C ATOM 173 O VAL A 12 8.365 -8.208 -3.983 1.00 0.00 O ATOM 174 CB VAL A 12 6.337 -6.979 -1.957 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.891 -6.114 -0.780 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.049 -6.237 -3.272 1.00 0.00 C ATOM 0 H VAL A 12 7.924 -5.190 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 12 8.116 -7.605 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 12 5.788 -7.920 -1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.826 -5.901 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.079 -6.645 0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.449 -5.178 -0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.982 -6.030 -3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.603 -5.298 -3.289 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.358 -6.856 -4.114 1.00 0.00 H new ATOM 186 N SER A 13 8.387 -9.601 -2.285 1.00 0.00 N ATOM 187 CA SER A 13 8.749 -10.741 -3.175 1.00 0.00 C ATOM 188 C SER A 13 7.662 -10.917 -4.237 1.00 0.00 C ATOM 189 O SER A 13 7.902 -11.433 -5.312 1.00 0.00 O ATOM 190 CB SER A 13 8.810 -11.962 -2.258 1.00 0.00 C ATOM 191 OG SER A 13 8.994 -13.131 -3.045 1.00 0.00 O ATOM 0 H SER A 13 8.285 -9.834 -1.297 1.00 0.00 H new ATOM 0 HA SER A 13 9.694 -10.586 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.629 -11.856 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.891 -12.041 -1.677 1.00 0.00 H new ATOM 0 HG SER A 13 9.035 -13.916 -2.460 1.00 0.00 H new ATOM 197 N LYS A 14 6.469 -10.479 -3.943 1.00 0.00 N ATOM 198 CA LYS A 14 5.356 -10.598 -4.925 1.00 0.00 C ATOM 199 C LYS A 14 4.194 -9.698 -4.494 1.00 0.00 C ATOM 200 O LYS A 14 4.342 -8.847 -3.640 1.00 0.00 O ATOM 201 CB LYS A 14 4.945 -12.072 -4.894 1.00 0.00 C ATOM 202 CG LYS A 14 4.454 -12.443 -3.493 1.00 0.00 C ATOM 203 CD LYS A 14 3.158 -13.246 -3.607 1.00 0.00 C ATOM 204 CE LYS A 14 3.468 -14.738 -3.465 1.00 0.00 C ATOM 205 NZ LYS A 14 2.186 -15.359 -3.031 1.00 0.00 N ATOM 0 H LYS A 14 6.216 -10.040 -3.057 1.00 0.00 H new ATOM 0 HA LYS A 14 5.648 -10.289 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.158 -12.255 -5.626 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.791 -12.701 -5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.213 -13.027 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.286 -11.542 -2.904 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.455 -12.934 -2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.681 -13.053 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.812 -15.161 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.257 -14.909 -2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.319 -16.384 -2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.887 -14.942 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.455 -15.186 -3.751 1.00 0.00 H new ATOM 219 N ARG A 15 3.042 -9.874 -5.076 1.00 0.00 N ATOM 220 CA ARG A 15 1.879 -9.020 -4.691 1.00 0.00 C ATOM 221 C ARG A 15 1.394 -9.400 -3.286 1.00 0.00 C ATOM 222 O ARG A 15 2.131 -9.954 -2.494 1.00 0.00 O ATOM 223 CB ARG A 15 0.792 -9.322 -5.731 1.00 0.00 C ATOM 224 CG ARG A 15 1.371 -9.204 -7.145 1.00 0.00 C ATOM 225 CD ARG A 15 0.235 -8.977 -8.146 1.00 0.00 C ATOM 226 NE ARG A 15 -0.036 -10.316 -8.738 1.00 0.00 N ATOM 227 CZ ARG A 15 -0.638 -10.408 -9.892 1.00 0.00 C ATOM 228 NH1 ARG A 15 -1.492 -9.493 -10.260 1.00 0.00 N ATOM 229 NH2 ARG A 15 -0.385 -11.415 -10.679 1.00 0.00 N ATOM 0 H ARG A 15 2.853 -10.568 -5.799 1.00 0.00 H new ATOM 0 HA ARG A 15 2.135 -7.961 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.396 -10.325 -5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.040 -8.628 -5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.081 -8.378 -7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.920 -10.110 -7.401 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.651 -8.578 -7.652 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.524 -8.258 -8.913 1.00 0.00 H new ATOM 0 HE ARG A 15 0.249 -11.161 -8.242 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.690 -8.704 -9.645 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.961 -9.567 -11.163 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.283 -12.131 -10.393 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.855 -11.488 -11.581 1.00 0.00 H new ATOM 243 N ILE A 16 0.161 -9.110 -2.977 1.00 0.00 N ATOM 244 CA ILE A 16 -0.380 -9.454 -1.621 1.00 0.00 C ATOM 245 C ILE A 16 -1.827 -9.940 -1.775 1.00 0.00 C ATOM 246 O ILE A 16 -2.438 -9.707 -2.796 1.00 0.00 O ATOM 247 CB ILE A 16 -0.349 -8.150 -0.784 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.747 -7.186 -1.287 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.082 -8.502 0.682 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.856 -5.970 -0.356 1.00 0.00 C ATOM 0 H ILE A 16 -0.500 -8.649 -3.602 1.00 0.00 H new ATOM 0 HA ILE A 16 0.204 -10.237 -1.138 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.313 -7.652 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.704 -7.705 -1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.515 -6.857 -2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.059 -7.589 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.874 -9.155 1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.877 -9.013 0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.633 -5.299 -0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.098 -5.443 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.111 -6.304 0.650 1.00 0.00 H new ATOM 262 N PRO A 17 -2.343 -10.592 -0.763 1.00 0.00 N ATOM 263 CA PRO A 17 -3.730 -11.073 -0.816 1.00 0.00 C ATOM 264 C PRO A 17 -4.668 -9.988 -0.277 1.00 0.00 C ATOM 265 O PRO A 17 -4.657 -9.668 0.893 1.00 0.00 O ATOM 266 CB PRO A 17 -3.706 -12.301 0.083 1.00 0.00 C ATOM 267 CG PRO A 17 -2.551 -12.103 1.017 1.00 0.00 C ATOM 268 CD PRO A 17 -1.711 -10.952 0.502 1.00 0.00 C ATOM 0 HA PRO A 17 -4.086 -11.308 -1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.641 -12.400 0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.583 -13.212 -0.503 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.910 -11.890 2.024 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.952 -13.012 1.078 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.710 -10.115 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.672 -11.249 0.359 1.00 0.00 H new ATOM 276 N GLU A 18 -5.462 -9.405 -1.139 1.00 0.00 N ATOM 277 CA GLU A 18 -6.400 -8.315 -0.715 1.00 0.00 C ATOM 278 C GLU A 18 -7.089 -8.644 0.614 1.00 0.00 C ATOM 279 O GLU A 18 -7.307 -7.777 1.439 1.00 0.00 O ATOM 280 CB GLU A 18 -7.433 -8.236 -1.838 1.00 0.00 C ATOM 281 CG GLU A 18 -8.245 -6.949 -1.698 1.00 0.00 C ATOM 282 CD GLU A 18 -9.678 -7.292 -1.291 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.912 -7.468 -0.107 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.519 -7.372 -2.171 1.00 0.00 O ATOM 0 H GLU A 18 -5.502 -9.639 -2.131 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.872 -7.375 -0.556 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.934 -8.260 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.095 -9.101 -1.799 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.789 -6.298 -0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.244 -6.402 -2.641 1.00 0.00 H new ATOM 291 N ASN A 19 -7.441 -9.880 0.828 1.00 0.00 N ATOM 292 CA ASN A 19 -8.125 -10.246 2.105 1.00 0.00 C ATOM 293 C ASN A 19 -7.210 -9.985 3.309 1.00 0.00 C ATOM 294 O ASN A 19 -7.649 -9.990 4.442 1.00 0.00 O ATOM 295 CB ASN A 19 -8.431 -11.738 1.973 1.00 0.00 C ATOM 296 CG ASN A 19 -9.944 -11.939 1.873 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.708 -11.120 2.346 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.412 -12.999 1.275 1.00 0.00 N ATOM 0 H ASN A 19 -7.287 -10.652 0.179 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.026 -9.654 2.270 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.940 -12.144 1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.037 -12.279 2.834 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.420 -13.141 1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.771 -13.686 0.878 1.00 0.00 H new ATOM 305 N ARG A 20 -5.944 -9.767 3.078 1.00 0.00 N ATOM 306 CA ARG A 20 -5.009 -9.518 4.210 1.00 0.00 C ATOM 307 C ARG A 20 -4.597 -8.046 4.260 1.00 0.00 C ATOM 308 O ARG A 20 -4.402 -7.481 5.316 1.00 0.00 O ATOM 309 CB ARG A 20 -3.800 -10.395 3.903 1.00 0.00 C ATOM 310 CG ARG A 20 -4.164 -11.859 4.146 1.00 0.00 C ATOM 311 CD ARG A 20 -2.998 -12.569 4.838 1.00 0.00 C ATOM 312 NE ARG A 20 -3.228 -14.019 4.587 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.716 -14.909 5.392 1.00 0.00 C ATOM 314 NH1 ARG A 20 -3.226 -15.084 6.580 1.00 0.00 N ATOM 315 NH2 ARG A 20 -1.695 -15.627 5.010 1.00 0.00 N ATOM 0 H ARG A 20 -5.517 -9.751 2.152 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.461 -9.747 5.175 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.486 -10.253 2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.958 -10.108 4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.060 -11.924 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.392 -12.350 3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.040 -12.245 4.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.980 -12.351 5.906 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.786 -14.316 3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.025 -14.525 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.826 -15.780 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.296 -15.493 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.296 -16.322 5.641 1.00 0.00 H new ATOM 329 N VAL A 21 -4.449 -7.424 3.126 1.00 0.00 N ATOM 330 CA VAL A 21 -4.032 -5.990 3.113 1.00 0.00 C ATOM 331 C VAL A 21 -5.155 -5.101 3.650 1.00 0.00 C ATOM 332 O VAL A 21 -6.323 -5.405 3.504 1.00 0.00 O ATOM 333 CB VAL A 21 -3.760 -5.658 1.646 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.202 -4.236 1.549 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.743 -6.647 1.067 1.00 0.00 C ATOM 0 H VAL A 21 -4.598 -7.842 2.208 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.157 -5.821 3.741 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.689 -5.730 1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.006 -3.993 0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.928 -3.532 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.274 -4.170 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.554 -6.404 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.811 -6.581 1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.139 -7.660 1.138 1.00 0.00 H new ATOM 345 N VAL A 22 -4.815 -4.001 4.268 1.00 0.00 N ATOM 346 CA VAL A 22 -5.866 -3.101 4.805 1.00 0.00 C ATOM 347 C VAL A 22 -5.749 -1.708 4.196 1.00 0.00 C ATOM 348 O VAL A 22 -6.736 -1.045 3.942 1.00 0.00 O ATOM 349 CB VAL A 22 -5.614 -3.028 6.312 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.961 -4.364 6.953 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.146 -2.702 6.603 1.00 0.00 C ATOM 0 H VAL A 22 -3.856 -3.691 4.422 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.863 -3.474 4.570 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.241 -2.238 6.726 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.781 -4.310 8.027 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.011 -4.592 6.772 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.340 -5.148 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.990 -2.655 7.681 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.510 -3.478 6.178 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.892 -1.740 6.158 1.00 0.00 H new ATOM 361 N SER A 23 -4.551 -1.247 3.978 1.00 0.00 N ATOM 362 CA SER A 23 -4.375 0.115 3.409 1.00 0.00 C ATOM 363 C SER A 23 -2.897 0.368 3.113 1.00 0.00 C ATOM 364 O SER A 23 -2.026 -0.174 3.763 1.00 0.00 O ATOM 365 CB SER A 23 -4.871 1.043 4.511 1.00 0.00 C ATOM 366 OG SER A 23 -4.704 2.395 4.106 1.00 0.00 O ATOM 0 H SER A 23 -3.687 -1.754 4.169 1.00 0.00 H new ATOM 0 HA SER A 23 -4.912 0.260 2.472 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.921 0.843 4.723 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.319 0.858 5.432 1.00 0.00 H new ATOM 0 HG SER A 23 -5.025 2.991 4.815 1.00 0.00 H new ATOM 372 N TYR A 24 -2.603 1.174 2.130 1.00 0.00 N ATOM 373 CA TYR A 24 -1.183 1.432 1.797 1.00 0.00 C ATOM 374 C TYR A 24 -0.699 2.768 2.366 1.00 0.00 C ATOM 375 O TYR A 24 -1.425 3.495 3.015 1.00 0.00 O ATOM 376 CB TYR A 24 -1.147 1.454 0.267 1.00 0.00 C ATOM 377 CG TYR A 24 -1.829 2.699 -0.256 1.00 0.00 C ATOM 378 CD1 TYR A 24 -1.125 3.910 -0.313 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.158 2.643 -0.682 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.755 5.062 -0.798 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.788 3.792 -1.168 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.088 5.003 -1.225 1.00 0.00 C ATOM 383 OH TYR A 24 -3.711 6.136 -1.701 1.00 0.00 O ATOM 0 H TYR A 24 -3.285 1.661 1.548 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.526 0.675 2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.114 1.424 -0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.642 0.567 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.098 3.954 0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.700 1.710 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.214 5.996 -0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.815 3.746 -1.500 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.632 5.920 -1.956 1.00 0.00 H new ATOM 393 N GLN A 25 0.532 3.085 2.097 1.00 0.00 N ATOM 394 CA GLN A 25 1.125 4.359 2.570 1.00 0.00 C ATOM 395 C GLN A 25 2.090 4.852 1.493 1.00 0.00 C ATOM 396 O GLN A 25 3.256 4.503 1.478 1.00 0.00 O ATOM 397 CB GLN A 25 1.861 3.996 3.859 1.00 0.00 C ATOM 398 CG GLN A 25 0.868 3.399 4.861 1.00 0.00 C ATOM 399 CD GLN A 25 1.368 3.641 6.287 1.00 0.00 C ATOM 400 OE1 GLN A 25 0.897 4.532 6.965 1.00 0.00 O ATOM 401 NE2 GLN A 25 2.306 2.876 6.775 1.00 0.00 N ATOM 0 H GLN A 25 1.167 2.499 1.555 1.00 0.00 H new ATOM 0 HA GLN A 25 0.397 5.149 2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.656 3.281 3.648 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.334 4.882 4.283 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.115 3.852 4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.754 2.330 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.702 2.128 6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.644 3.026 7.726 1.00 0.00 H new ATOM 410 N LEU A 26 1.598 5.621 0.565 1.00 0.00 N ATOM 411 CA LEU A 26 2.461 6.102 -0.551 1.00 0.00 C ATOM 412 C LEU A 26 3.670 6.886 -0.042 1.00 0.00 C ATOM 413 O LEU A 26 3.557 7.785 0.767 1.00 0.00 O ATOM 414 CB LEU A 26 1.557 6.998 -1.397 1.00 0.00 C ATOM 415 CG LEU A 26 0.982 6.189 -2.562 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.068 7.081 -3.402 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.127 5.667 -3.434 1.00 0.00 C ATOM 0 H LEU A 26 0.630 5.940 0.530 1.00 0.00 H new ATOM 0 HA LEU A 26 2.869 5.266 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.749 7.399 -0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.123 7.849 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 26 0.409 5.348 -2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.341 6.504 -4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.747 7.453 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.640 7.923 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.719 5.091 -4.264 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.700 6.508 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.779 5.030 -2.836 1.00 0.00 H new ATOM 429 N SER A 27 4.827 6.550 -0.538 1.00 0.00 N ATOM 430 CA SER A 27 6.065 7.264 -0.130 1.00 0.00 C ATOM 431 C SER A 27 6.780 7.788 -1.378 1.00 0.00 C ATOM 432 O SER A 27 6.385 7.498 -2.490 1.00 0.00 O ATOM 433 CB SER A 27 6.916 6.209 0.578 1.00 0.00 C ATOM 434 OG SER A 27 6.531 6.133 1.944 1.00 0.00 O ATOM 0 H SER A 27 4.968 5.802 -1.217 1.00 0.00 H new ATOM 0 HA SER A 27 5.868 8.119 0.517 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.787 5.239 0.098 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.973 6.465 0.500 1.00 0.00 H new ATOM 0 HG SER A 27 7.074 5.456 2.400 1.00 0.00 H new ATOM 561 N GLY A 36 8.065 4.104 -4.203 1.00 0.00 N ATOM 562 CA GLY A 36 7.201 2.888 -4.197 1.00 0.00 C ATOM 563 C GLY A 36 6.075 3.081 -3.180 1.00 0.00 C ATOM 564 O GLY A 36 6.081 4.026 -2.416 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.786 2.717 -5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.792 2.008 -3.942 1.00 0.00 H new ATOM 568 N VAL A 37 5.112 2.197 -3.147 1.00 0.00 N ATOM 569 CA VAL A 37 4.009 2.352 -2.159 1.00 0.00 C ATOM 570 C VAL A 37 4.239 1.385 -0.999 1.00 0.00 C ATOM 571 O VAL A 37 4.893 0.377 -1.153 1.00 0.00 O ATOM 572 CB VAL A 37 2.724 1.981 -2.906 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.519 2.330 -2.035 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.641 2.762 -4.222 1.00 0.00 C ATOM 0 H VAL A 37 5.043 1.382 -3.757 1.00 0.00 H new ATOM 0 HA VAL A 37 3.955 3.363 -1.755 1.00 0.00 H new ATOM 0 HB VAL A 37 2.729 0.913 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.601 2.068 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.572 1.773 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.522 3.399 -1.821 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.725 2.493 -4.748 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.638 3.831 -4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.502 2.518 -4.845 1.00 0.00 H new ATOM 584 N ILE A 38 3.712 1.672 0.156 1.00 0.00 N ATOM 585 CA ILE A 38 3.913 0.738 1.301 1.00 0.00 C ATOM 586 C ILE A 38 2.565 0.154 1.733 1.00 0.00 C ATOM 587 O ILE A 38 1.686 0.864 2.172 1.00 0.00 O ATOM 588 CB ILE A 38 4.538 1.585 2.416 1.00 0.00 C ATOM 589 CG1 ILE A 38 6.002 1.881 2.068 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.484 0.818 3.742 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.069 2.957 0.982 1.00 0.00 C ATOM 0 H ILE A 38 3.156 2.503 0.358 1.00 0.00 H new ATOM 0 HA ILE A 38 4.555 -0.105 1.046 1.00 0.00 H new ATOM 0 HB ILE A 38 3.983 2.518 2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.536 2.215 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.494 0.972 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.929 1.424 4.531 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.446 0.600 3.994 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.038 -0.116 3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.111 3.164 0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.550 2.606 0.090 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.593 3.869 1.343 1.00 0.00 H new ATOM 603 N PHE A 39 2.394 -1.133 1.615 1.00 0.00 N ATOM 604 CA PHE A 39 1.098 -1.738 2.022 1.00 0.00 C ATOM 605 C PHE A 39 1.214 -2.390 3.396 1.00 0.00 C ATOM 606 O PHE A 39 2.252 -2.889 3.777 1.00 0.00 O ATOM 607 CB PHE A 39 0.777 -2.785 0.956 1.00 0.00 C ATOM 608 CG PHE A 39 0.186 -2.098 -0.248 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.027 -1.524 -1.207 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.202 -2.031 -0.401 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.477 -0.882 -2.323 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.752 -1.389 -1.515 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.914 -0.815 -2.475 1.00 0.00 C ATOM 0 H PHE A 39 3.090 -1.787 1.257 1.00 0.00 H new ATOM 0 HA PHE A 39 0.312 -0.986 2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.681 -3.325 0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.076 -3.521 1.351 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.099 -1.576 -1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.849 -2.475 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.124 -0.439 -3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.824 -1.337 -1.633 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.339 -0.319 -3.335 1.00 0.00 H new ATOM 623 N THR A 40 0.145 -2.390 4.137 1.00 0.00 N ATOM 624 CA THR A 40 0.172 -3.009 5.482 1.00 0.00 C ATOM 625 C THR A 40 -0.811 -4.180 5.533 1.00 0.00 C ATOM 626 O THR A 40 -1.893 -4.118 4.988 1.00 0.00 O ATOM 627 CB THR A 40 -0.262 -1.895 6.443 1.00 0.00 C ATOM 628 OG1 THR A 40 0.786 -0.945 6.567 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.575 -2.488 7.823 1.00 0.00 C ATOM 0 H THR A 40 -0.751 -1.985 3.865 1.00 0.00 H new ATOM 0 HA THR A 40 1.155 -3.403 5.741 1.00 0.00 H new ATOM 0 HB THR A 40 -1.155 -1.410 6.049 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.510 -0.231 7.179 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.882 -1.691 8.500 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.380 -3.217 7.732 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.315 -2.977 8.219 1.00 0.00 H new ATOM 637 N THR A 41 -0.445 -5.238 6.189 1.00 0.00 N ATOM 638 CA THR A 41 -1.366 -6.400 6.286 1.00 0.00 C ATOM 639 C THR A 41 -2.236 -6.270 7.537 1.00 0.00 C ATOM 640 O THR A 41 -1.876 -5.606 8.489 1.00 0.00 O ATOM 641 CB THR A 41 -0.466 -7.634 6.390 1.00 0.00 C ATOM 642 OG1 THR A 41 0.812 -7.355 5.835 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.107 -8.798 5.634 1.00 0.00 C ATOM 0 H THR A 41 0.451 -5.351 6.663 1.00 0.00 H new ATOM 0 HA THR A 41 -2.034 -6.464 5.427 1.00 0.00 H new ATOM 0 HB THR A 41 -0.347 -7.900 7.440 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.325 -8.187 5.761 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.466 -9.677 5.708 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.081 -9.022 6.069 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.231 -8.527 4.586 1.00 0.00 H new ATOM 651 N LYS A 42 -3.377 -6.903 7.549 1.00 0.00 N ATOM 652 CA LYS A 42 -4.263 -6.817 8.744 1.00 0.00 C ATOM 653 C LYS A 42 -3.559 -7.420 9.961 1.00 0.00 C ATOM 654 O LYS A 42 -3.887 -7.120 11.093 1.00 0.00 O ATOM 655 CB LYS A 42 -5.500 -7.636 8.377 1.00 0.00 C ATOM 656 CG LYS A 42 -5.075 -9.052 7.983 1.00 0.00 C ATOM 657 CD LYS A 42 -5.571 -10.047 9.036 1.00 0.00 C ATOM 658 CE LYS A 42 -6.802 -10.783 8.502 1.00 0.00 C ATOM 659 NZ LYS A 42 -6.706 -12.159 9.068 1.00 0.00 N ATOM 0 H LYS A 42 -3.734 -7.475 6.784 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.518 -5.789 9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.189 -7.673 9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.032 -7.162 7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.484 -9.307 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.990 -9.107 7.898 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.783 -10.761 9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.819 -9.523 9.959 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.723 -10.291 8.816 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.807 -10.804 7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.517 -12.724 8.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.823 -12.606 8.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.711 -12.108 10.107 1.00 0.00 H new ATOM 673 N LYS A 43 -2.591 -8.266 9.736 1.00 0.00 N ATOM 674 CA LYS A 43 -1.862 -8.887 10.878 1.00 0.00 C ATOM 675 C LYS A 43 -1.003 -7.838 11.586 1.00 0.00 C ATOM 676 O LYS A 43 -0.683 -7.964 12.751 1.00 0.00 O ATOM 677 CB LYS A 43 -0.982 -9.966 10.246 1.00 0.00 C ATOM 678 CG LYS A 43 -0.663 -11.039 11.287 1.00 0.00 C ATOM 679 CD LYS A 43 -1.524 -12.277 11.026 1.00 0.00 C ATOM 680 CE LYS A 43 -2.131 -12.763 12.344 1.00 0.00 C ATOM 681 NZ LYS A 43 -2.712 -14.098 12.029 1.00 0.00 N ATOM 0 H LYS A 43 -2.273 -8.554 8.810 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.538 -9.301 11.626 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.492 -10.413 9.393 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.060 -9.524 9.870 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.394 -11.302 11.241 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.853 -10.656 12.290 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.315 -12.040 10.315 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.919 -13.066 10.579 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.374 -12.836 13.125 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.895 -12.075 12.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.148 -14.497 12.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.434 -13.996 11.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.960 -14.734 11.695 1.00 0.00 H new ATOM 695 N GLY A 44 -0.627 -6.800 10.889 1.00 0.00 N ATOM 696 CA GLY A 44 0.209 -5.744 11.518 1.00 0.00 C ATOM 697 C GLY A 44 1.595 -5.736 10.874 1.00 0.00 C ATOM 698 O GLY A 44 2.580 -5.396 11.502 1.00 0.00 O ATOM 0 H GLY A 44 -0.864 -6.640 9.910 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.265 -4.770 11.396 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.296 -5.925 12.589 1.00 0.00 H new ATOM 702 N GLN A 45 1.685 -6.107 9.625 1.00 0.00 N ATOM 703 CA GLN A 45 3.011 -6.117 8.945 1.00 0.00 C ATOM 704 C GLN A 45 3.135 -4.912 8.010 1.00 0.00 C ATOM 705 O GLN A 45 2.372 -3.969 8.092 1.00 0.00 O ATOM 706 CB GLN A 45 3.037 -7.422 8.149 1.00 0.00 C ATOM 707 CG GLN A 45 4.402 -8.094 8.313 1.00 0.00 C ATOM 708 CD GLN A 45 4.307 -9.212 9.355 1.00 0.00 C ATOM 709 OE1 GLN A 45 3.240 -9.496 9.863 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.386 -9.862 9.700 1.00 0.00 N ATOM 0 H GLN A 45 0.898 -6.403 9.047 1.00 0.00 H new ATOM 0 HA GLN A 45 3.839 -6.055 9.651 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.248 -8.088 8.497 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.843 -7.221 7.095 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.734 -8.501 7.358 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.145 -7.359 8.622 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.282 -9.625 9.275 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.332 -10.607 10.395 1.00 0.00 H new ATOM 719 N GLN A 46 4.086 -4.935 7.117 1.00 0.00 N ATOM 720 CA GLN A 46 4.255 -3.793 6.175 1.00 0.00 C ATOM 721 C GLN A 46 4.954 -4.270 4.900 1.00 0.00 C ATOM 722 O GLN A 46 6.155 -4.453 4.870 1.00 0.00 O ATOM 723 CB GLN A 46 5.125 -2.779 6.920 1.00 0.00 C ATOM 724 CG GLN A 46 4.772 -1.365 6.452 1.00 0.00 C ATOM 725 CD GLN A 46 5.438 -0.341 7.371 1.00 0.00 C ATOM 726 OE1 GLN A 46 6.542 0.096 7.115 1.00 0.00 O ATOM 727 NE2 GLN A 46 4.807 0.064 8.441 1.00 0.00 N ATOM 0 H GLN A 46 4.754 -5.697 6.999 1.00 0.00 H new ATOM 0 HA GLN A 46 3.301 -3.359 5.876 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.967 -2.868 7.995 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.180 -2.983 6.735 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.104 -1.217 5.424 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.691 -1.227 6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.880 -0.303 8.656 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.241 0.747 9.061 1.00 0.00 H new ATOM 736 N SER A 47 4.209 -4.475 3.852 1.00 0.00 N ATOM 737 CA SER A 47 4.823 -4.946 2.579 1.00 0.00 C ATOM 738 C SER A 47 4.959 -3.783 1.592 1.00 0.00 C ATOM 739 O SER A 47 3.980 -3.205 1.162 1.00 0.00 O ATOM 740 CB SER A 47 3.850 -5.992 2.042 1.00 0.00 C ATOM 741 OG SER A 47 2.519 -5.513 2.191 1.00 0.00 O ATOM 0 H SER A 47 3.199 -4.337 3.821 1.00 0.00 H new ATOM 0 HA SER A 47 5.824 -5.352 2.727 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.060 -6.197 0.992 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.974 -6.931 2.581 1.00 0.00 H new ATOM 0 HG SER A 47 1.970 -6.201 2.622 1.00 0.00 H new ATOM 747 N CYS A 48 6.164 -3.435 1.231 1.00 0.00 N ATOM 748 CA CYS A 48 6.360 -2.311 0.270 1.00 0.00 C ATOM 749 C CYS A 48 5.879 -2.729 -1.123 1.00 0.00 C ATOM 750 O CYS A 48 6.385 -3.665 -1.709 1.00 0.00 O ATOM 751 CB CYS A 48 7.865 -2.043 0.274 1.00 0.00 C ATOM 752 SG CYS A 48 8.337 -1.309 1.860 1.00 0.00 S ATOM 0 H CYS A 48 7.021 -3.880 1.559 1.00 0.00 H new ATOM 0 HA CYS A 48 5.796 -1.420 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.412 -2.972 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.129 -1.372 -0.543 1.00 0.00 H new ATOM 0 HG CYS A 48 9.617 -1.081 1.869 1.00 0.00 H new ATOM 757 N GLY A 49 4.902 -2.050 -1.661 1.00 0.00 N ATOM 758 CA GLY A 49 4.392 -2.425 -3.006 1.00 0.00 C ATOM 759 C GLY A 49 4.867 -1.422 -4.048 1.00 0.00 C ATOM 760 O GLY A 49 4.959 -0.240 -3.797 1.00 0.00 O ATOM 0 H GLY A 49 4.437 -1.253 -1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.739 -3.425 -3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.303 -2.459 -2.993 1.00 0.00 H new ATOM 764 N ASP A 50 5.158 -1.893 -5.222 1.00 0.00 N ATOM 765 CA ASP A 50 5.613 -0.979 -6.305 1.00 0.00 C ATOM 766 C ASP A 50 4.396 -0.495 -7.107 1.00 0.00 C ATOM 767 O ASP A 50 3.557 -1.290 -7.481 1.00 0.00 O ATOM 768 CB ASP A 50 6.539 -1.841 -7.169 1.00 0.00 C ATOM 769 CG ASP A 50 7.324 -0.952 -8.136 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.822 0.073 -7.702 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.419 -1.316 -9.295 1.00 0.00 O ATOM 0 H ASP A 50 5.101 -2.877 -5.483 1.00 0.00 H new ATOM 0 HA ASP A 50 6.123 -0.089 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.227 -2.400 -6.535 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.954 -2.572 -7.727 1.00 0.00 H new ATOM 776 N PRO A 51 4.330 0.792 -7.348 1.00 0.00 N ATOM 777 CA PRO A 51 3.188 1.361 -8.111 1.00 0.00 C ATOM 778 C PRO A 51 3.170 0.820 -9.541 1.00 0.00 C ATOM 779 O PRO A 51 2.170 0.889 -10.227 1.00 0.00 O ATOM 780 CB PRO A 51 3.451 2.867 -8.080 1.00 0.00 C ATOM 781 CG PRO A 51 4.921 2.984 -7.852 1.00 0.00 C ATOM 782 CD PRO A 51 5.287 1.831 -6.956 1.00 0.00 C ATOM 0 HA PRO A 51 2.216 1.101 -7.691 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.155 3.341 -9.016 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.886 3.352 -7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.468 2.937 -8.794 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.170 3.937 -7.385 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.317 1.510 -7.111 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.190 2.092 -5.902 1.00 0.00 H new ATOM 790 N LYS A 52 4.260 0.263 -9.995 1.00 0.00 N ATOM 791 CA LYS A 52 4.278 -0.297 -11.374 1.00 0.00 C ATOM 792 C LYS A 52 3.397 -1.547 -11.417 1.00 0.00 C ATOM 793 O LYS A 52 2.869 -1.914 -12.449 1.00 0.00 O ATOM 794 CB LYS A 52 5.740 -0.651 -11.650 1.00 0.00 C ATOM 795 CG LYS A 52 6.613 0.590 -11.447 1.00 0.00 C ATOM 796 CD LYS A 52 8.065 0.263 -11.803 1.00 0.00 C ATOM 797 CE LYS A 52 8.485 1.078 -13.028 1.00 0.00 C ATOM 798 NZ LYS A 52 9.938 0.801 -13.191 1.00 0.00 N ATOM 0 H LYS A 52 5.132 0.172 -9.474 1.00 0.00 H new ATOM 0 HA LYS A 52 3.896 0.401 -12.119 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.064 -1.450 -10.983 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.849 -1.023 -12.669 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.251 1.407 -12.071 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.549 0.926 -10.412 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.718 0.491 -10.960 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.169 -0.802 -12.008 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.924 0.779 -13.913 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.300 2.142 -12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.301 1.325 -14.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.447 1.102 -12.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.083 -0.218 -13.339 1.00 0.00 H new ATOM 812 N GLN A 53 3.224 -2.196 -10.296 1.00 0.00 N ATOM 813 CA GLN A 53 2.364 -3.415 -10.260 1.00 0.00 C ATOM 814 C GLN A 53 0.892 -3.001 -10.295 1.00 0.00 C ATOM 815 O GLN A 53 0.550 -1.872 -10.005 1.00 0.00 O ATOM 816 CB GLN A 53 2.700 -4.102 -8.936 1.00 0.00 C ATOM 817 CG GLN A 53 4.150 -4.589 -8.967 1.00 0.00 C ATOM 818 CD GLN A 53 4.224 -5.932 -9.698 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.135 -6.976 -9.084 1.00 0.00 O ATOM 820 NE2 GLN A 53 4.385 -5.948 -10.994 1.00 0.00 N ATOM 0 H GLN A 53 3.642 -1.934 -9.403 1.00 0.00 H new ATOM 0 HA GLN A 53 2.536 -4.077 -11.109 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.556 -3.409 -8.107 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.026 -4.943 -8.769 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.780 -3.855 -9.469 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.531 -4.695 -7.951 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.460 -5.071 -11.509 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.436 -6.837 -11.491 1.00 0.00 H new ATOM 829 N GLU A 54 0.017 -3.897 -10.658 1.00 0.00 N ATOM 830 CA GLU A 54 -1.429 -3.539 -10.720 1.00 0.00 C ATOM 831 C GLU A 54 -2.131 -3.816 -9.389 1.00 0.00 C ATOM 832 O GLU A 54 -3.231 -3.347 -9.163 1.00 0.00 O ATOM 833 CB GLU A 54 -2.006 -4.423 -11.825 1.00 0.00 C ATOM 834 CG GLU A 54 -1.941 -3.681 -13.160 1.00 0.00 C ATOM 835 CD GLU A 54 -2.738 -4.452 -14.212 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.708 -5.093 -13.841 1.00 0.00 O ATOM 837 OE2 GLU A 54 -2.366 -4.390 -15.372 1.00 0.00 O ATOM 0 H GLU A 54 0.239 -4.859 -10.914 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.571 -2.477 -10.920 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.446 -5.356 -11.888 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.038 -4.686 -11.593 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.344 -2.674 -13.049 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.904 -3.575 -13.479 1.00 0.00 H new ATOM 844 N TRP A 55 -1.526 -4.562 -8.494 1.00 0.00 N ATOM 845 CA TRP A 55 -2.211 -4.820 -7.200 1.00 0.00 C ATOM 846 C TRP A 55 -2.087 -3.593 -6.308 1.00 0.00 C ATOM 847 O TRP A 55 -2.919 -3.357 -5.453 1.00 0.00 O ATOM 848 CB TRP A 55 -1.567 -6.076 -6.608 1.00 0.00 C ATOM 849 CG TRP A 55 -0.138 -5.867 -6.221 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.930 -6.210 -6.978 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.398 -5.324 -4.981 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.085 -5.927 -6.270 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.808 -5.381 -5.041 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.193 -4.800 -3.821 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.602 -4.940 -3.993 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.607 -4.347 -2.760 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.003 -4.424 -2.845 1.00 0.00 C ATOM 0 H TRP A 55 -0.608 -4.992 -8.605 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.281 -4.997 -7.314 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.134 -6.391 -5.732 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.627 -6.886 -7.334 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.888 -6.634 -7.970 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.027 -6.103 -6.619 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.269 -4.745 -3.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.678 -4.996 -4.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.144 -3.937 -1.874 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.614 -4.084 -2.022 1.00 0.00 H new ATOM 868 N VAL A 56 -1.113 -2.756 -6.548 1.00 0.00 N ATOM 869 CA VAL A 56 -1.033 -1.503 -5.755 1.00 0.00 C ATOM 870 C VAL A 56 -2.103 -0.580 -6.319 1.00 0.00 C ATOM 871 O VAL A 56 -2.985 -0.129 -5.627 1.00 0.00 O ATOM 872 CB VAL A 56 0.358 -0.913 -5.987 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.431 0.477 -5.346 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.409 -1.815 -5.344 1.00 0.00 C ATOM 0 H VAL A 56 -0.382 -2.885 -7.248 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.188 -1.654 -4.687 1.00 0.00 H new ATOM 0 HB VAL A 56 0.546 -0.838 -7.058 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.422 0.901 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.320 1.125 -5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.244 0.394 -4.275 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.401 -1.394 -5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.220 -1.888 -4.273 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.358 -2.808 -5.790 1.00 0.00 H new ATOM 884 N GLN A 57 -2.048 -0.342 -7.603 1.00 0.00 N ATOM 885 CA GLN A 57 -3.079 0.510 -8.251 1.00 0.00 C ATOM 886 C GLN A 57 -4.459 -0.085 -7.970 1.00 0.00 C ATOM 887 O GLN A 57 -5.376 0.607 -7.583 1.00 0.00 O ATOM 888 CB GLN A 57 -2.756 0.442 -9.747 1.00 0.00 C ATOM 889 CG GLN A 57 -2.694 1.859 -10.321 1.00 0.00 C ATOM 890 CD GLN A 57 -2.289 1.796 -11.795 1.00 0.00 C ATOM 891 OE1 GLN A 57 -1.270 1.225 -12.132 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.047 2.361 -12.693 1.00 0.00 N ATOM 0 H GLN A 57 -1.330 -0.704 -8.230 1.00 0.00 H new ATOM 0 HA GLN A 57 -3.081 1.537 -7.887 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.804 -0.066 -9.902 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.516 -0.140 -10.268 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.664 2.346 -10.220 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.976 2.458 -9.761 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.902 2.840 -12.410 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.785 2.324 -13.678 1.00 0.00 H new ATOM 901 N ARG A 58 -4.602 -1.374 -8.143 1.00 0.00 N ATOM 902 CA ARG A 58 -5.914 -2.023 -7.864 1.00 0.00 C ATOM 903 C ARG A 58 -6.339 -1.699 -6.433 1.00 0.00 C ATOM 904 O ARG A 58 -7.367 -1.090 -6.202 1.00 0.00 O ATOM 905 CB ARG A 58 -5.659 -3.521 -8.027 1.00 0.00 C ATOM 906 CG ARG A 58 -6.929 -4.297 -7.672 1.00 0.00 C ATOM 907 CD ARG A 58 -6.701 -5.790 -7.921 1.00 0.00 C ATOM 908 NE ARG A 58 -7.290 -6.050 -9.264 1.00 0.00 N ATOM 909 CZ ARG A 58 -8.502 -6.524 -9.366 1.00 0.00 C ATOM 910 NH1 ARG A 58 -8.781 -7.708 -8.893 1.00 0.00 N ATOM 911 NH2 ARG A 58 -9.435 -5.813 -9.939 1.00 0.00 N ATOM 0 H ARG A 58 -3.866 -2.003 -8.465 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.708 -1.680 -8.528 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.361 -3.740 -9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.837 -3.833 -7.382 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.192 -4.128 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.766 -3.941 -8.273 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.639 -6.036 -7.901 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.183 -6.396 -7.154 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.746 -5.857 -10.105 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -8.052 -8.262 -8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -9.728 -8.079 -8.972 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.217 -4.887 -10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.382 -6.183 -10.019 1.00 0.00 H new ATOM 925 N TYR A 59 -5.542 -2.075 -5.466 1.00 0.00 N ATOM 926 CA TYR A 59 -5.887 -1.759 -4.051 1.00 0.00 C ATOM 927 C TYR A 59 -6.097 -0.250 -3.929 1.00 0.00 C ATOM 928 O TYR A 59 -7.140 0.224 -3.527 1.00 0.00 O ATOM 929 CB TYR A 59 -4.659 -2.181 -3.231 1.00 0.00 C ATOM 930 CG TYR A 59 -4.434 -3.687 -3.274 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.259 -4.532 -4.038 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.381 -4.235 -2.530 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.026 -5.912 -4.047 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.151 -5.614 -2.543 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.976 -6.450 -3.302 1.00 0.00 C ATOM 936 OH TYR A 59 -3.755 -7.807 -3.319 1.00 0.00 O ATOM 0 H TYR A 59 -4.669 -2.586 -5.596 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.791 -2.265 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.775 -1.671 -3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.787 -1.863 -2.196 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.071 -4.117 -4.617 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.744 -3.589 -1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.660 -6.562 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.338 -6.033 -1.968 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.853 -7.996 -2.987 1.00 0.00 H new ATOM 946 N MET A 60 -5.096 0.494 -4.301 1.00 0.00 N ATOM 947 CA MET A 60 -5.175 1.980 -4.254 1.00 0.00 C ATOM 948 C MET A 60 -6.463 2.462 -4.933 1.00 0.00 C ATOM 949 O MET A 60 -7.055 3.444 -4.535 1.00 0.00 O ATOM 950 CB MET A 60 -3.942 2.439 -5.030 1.00 0.00 C ATOM 951 CG MET A 60 -2.708 2.268 -4.140 1.00 0.00 C ATOM 952 SD MET A 60 -1.313 3.149 -4.872 1.00 0.00 S ATOM 953 CE MET A 60 -1.909 4.804 -4.475 1.00 0.00 C ATOM 0 H MET A 60 -4.208 0.128 -4.643 1.00 0.00 H new ATOM 0 HA MET A 60 -5.196 2.376 -3.239 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.832 1.855 -5.944 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.050 3.482 -5.329 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.911 2.653 -3.140 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.468 1.210 -4.032 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.709 5.473 -5.312 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.982 4.769 -4.287 1.00 0.00 H new ATOM 0 HE3 MET A 60 -1.396 5.172 -3.586 1.00 0.00 H new ATOM 963 N LYS A 61 -6.905 1.767 -5.948 1.00 0.00 N ATOM 964 CA LYS A 61 -8.160 2.180 -6.640 1.00 0.00 C ATOM 965 C LYS A 61 -9.345 2.037 -5.685 1.00 0.00 C ATOM 966 O LYS A 61 -10.152 2.933 -5.539 1.00 0.00 O ATOM 967 CB LYS A 61 -8.302 1.217 -7.821 1.00 0.00 C ATOM 968 CG LYS A 61 -8.156 1.993 -9.132 1.00 0.00 C ATOM 969 CD LYS A 61 -7.244 1.219 -10.088 1.00 0.00 C ATOM 970 CE LYS A 61 -8.046 0.787 -11.318 1.00 0.00 C ATOM 971 NZ LYS A 61 -7.023 0.502 -12.364 1.00 0.00 N ATOM 0 H LYS A 61 -6.453 0.935 -6.326 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.132 3.219 -6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.543 0.437 -7.761 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.272 0.721 -7.785 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.134 2.143 -9.588 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.740 2.981 -8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.402 1.842 -10.390 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.830 0.345 -9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.650 -0.095 -11.106 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.731 1.572 -11.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.496 0.199 -13.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.468 1.362 -12.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.390 -0.254 -12.034 1.00 0.00 H new ATOM 985 N ASN A 62 -9.451 0.915 -5.021 1.00 0.00 N ATOM 986 CA ASN A 62 -10.576 0.716 -4.065 1.00 0.00 C ATOM 987 C ASN A 62 -10.323 1.544 -2.804 1.00 0.00 C ATOM 988 O ASN A 62 -11.182 2.265 -2.336 1.00 0.00 O ATOM 989 CB ASN A 62 -10.564 -0.780 -3.741 1.00 0.00 C ATOM 990 CG ASN A 62 -11.886 -1.417 -4.180 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.667 -0.808 -4.882 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.167 -2.629 -3.790 1.00 0.00 N ATOM 0 H ASN A 62 -8.806 0.129 -5.101 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.537 1.029 -4.473 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.730 -1.265 -4.249 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.416 -0.929 -2.671 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.044 -3.066 -4.075 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.510 -3.140 -3.200 1.00 0.00 H new