USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 496 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 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.032) USER MOD Single : A 22 ASN : amide:sc= -2.76! X(o=-2.8!,f=-2.4) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HE2:sc= -0.934 X(o=-0.93,f=-1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.505 K(o=0.5,f=-0.12) USER MOD Single : A 31 THR OG1 : rot -130:sc= -0.114 USER MOD Single : A 33 ASN :FLIP amide:sc= -0.0373 F(o=-3.8!,f=-0.037) USER MOD Single : A 37 GLN : amide:sc= -1.34! C(o=-1.3!,f=-7.3!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 45 ASN :FLIP amide:sc= -1.52 F(o=-3.6!,f=-1.5) USER MOD Single : A 46 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.14) USER MOD Single : A 48 GLN : amide:sc= -1.47! C(o=-1.5!,f=-1.2!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.317 X(o=0.32,f=-0.13) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= 0.958 (180deg=0.666) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.681 -6.660 1.587 1.00 12.32 N ATOM 140 CA CYS A 9 11.540 -5.874 1.234 1.00 55.43 C ATOM 141 C CYS A 9 10.459 -6.038 2.286 1.00 14.14 C ATOM 142 O CYS A 9 10.186 -7.158 2.734 1.00 4.43 O ATOM 143 CB CYS A 9 10.992 -6.318 -0.127 1.00 20.45 C ATOM 144 SG CYS A 9 12.146 -6.115 -1.522 1.00 73.34 S ATOM 0 HA CYS A 9 11.840 -4.828 1.176 1.00 55.43 H new ATOM 0 HB2 CYS A 9 10.705 -7.367 -0.062 1.00 20.45 H new ATOM 0 HB3 CYS A 9 10.085 -5.752 -0.339 1.00 20.45 H new ATOM 149 N PRO A 10 9.849 -4.914 2.712 1.00 30.52 N ATOM 150 CA PRO A 10 8.710 -4.913 3.649 1.00 14.33 C ATOM 151 C PRO A 10 7.461 -5.549 3.030 1.00 23.12 C ATOM 152 O PRO A 10 6.637 -6.151 3.732 1.00 51.44 O ATOM 153 CB PRO A 10 8.489 -3.407 3.922 1.00 74.13 C ATOM 154 CG PRO A 10 9.789 -2.785 3.577 1.00 33.43 C ATOM 155 CD PRO A 10 10.278 -3.545 2.397 1.00 51.11 C ATOM 0 HA PRO A 10 8.904 -5.496 4.550 1.00 14.33 H new ATOM 0 HB2 PRO A 10 7.680 -3.005 3.312 1.00 74.13 H new ATOM 0 HB3 PRO A 10 8.223 -3.225 4.963 1.00 74.13 H new ATOM 0 HG2 PRO A 10 9.671 -1.727 3.344 1.00 33.43 H new ATOM 0 HG3 PRO A 10 10.491 -2.851 4.408 1.00 33.43 H new ATOM 0 HD2 PRO A 10 9.837 -3.183 1.468 1.00 51.11 H new ATOM 0 HD3 PRO A 10 11.360 -3.473 2.285 1.00 51.11 H new ATOM 163 N CYS A 11 7.322 -5.407 1.730 1.00 22.01 N ATOM 164 CA CYS A 11 6.248 -6.030 0.999 1.00 60.32 C ATOM 165 C CYS A 11 6.813 -6.995 -0.012 1.00 41.03 C ATOM 166 O CYS A 11 7.891 -6.778 -0.557 1.00 42.41 O ATOM 167 CB CYS A 11 5.389 -4.989 0.277 1.00 1.41 C ATOM 168 SG CYS A 11 4.450 -3.874 1.364 1.00 71.32 S ATOM 0 H CYS A 11 7.954 -4.854 1.151 1.00 22.01 H new ATOM 0 HA CYS A 11 5.619 -6.561 1.713 1.00 60.32 H new ATOM 0 HB2 CYS A 11 6.035 -4.388 -0.363 1.00 1.41 H new ATOM 0 HB3 CYS A 11 4.688 -5.509 -0.376 1.00 1.41 H new ATOM 173 N ARG A 12 6.095 -8.052 -0.258 1.00 55.11 N ATOM 174 CA ARG A 12 6.493 -9.031 -1.243 1.00 25.01 C ATOM 175 C ARG A 12 5.427 -9.104 -2.321 1.00 54.10 C ATOM 176 O ARG A 12 5.722 -9.249 -3.513 1.00 30.22 O ATOM 177 CB ARG A 12 6.696 -10.398 -0.581 1.00 43.42 C ATOM 178 CG ARG A 12 7.783 -10.403 0.494 1.00 24.35 C ATOM 179 CD ARG A 12 7.889 -11.754 1.181 1.00 14.35 C ATOM 180 NE ARG A 12 6.646 -12.122 1.866 1.00 32.25 N ATOM 181 CZ ARG A 12 6.378 -13.335 2.361 1.00 50.35 C ATOM 182 NH1 ARG A 12 7.278 -14.306 2.277 1.00 61.21 N ATOM 183 NH2 ARG A 12 5.215 -13.567 2.951 1.00 14.02 N ATOM 0 H ARG A 12 5.217 -8.265 0.215 1.00 55.11 H new ATOM 0 HA ARG A 12 7.440 -8.737 -1.695 1.00 25.01 H new ATOM 0 HB2 ARG A 12 5.755 -10.720 -0.135 1.00 43.42 H new ATOM 0 HB3 ARG A 12 6.952 -11.129 -1.348 1.00 43.42 H new ATOM 0 HG2 ARG A 12 8.742 -10.148 0.043 1.00 24.35 H new ATOM 0 HG3 ARG A 12 7.565 -9.634 1.235 1.00 24.35 H new ATOM 0 HD2 ARG A 12 8.136 -12.517 0.443 1.00 14.35 H new ATOM 0 HD3 ARG A 12 8.707 -11.731 1.901 1.00 14.35 H new ATOM 0 HE ARG A 12 5.934 -11.400 1.973 1.00 32.25 H new ATOM 0 HH11 ARG A 12 8.179 -14.129 1.833 1.00 61.21 H new ATOM 0 HH12 ARG A 12 7.069 -15.230 2.656 1.00 61.21 H new ATOM 0 HH21 ARG A 12 4.524 -12.821 3.028 1.00 14.02 H new ATOM 0 HH22 ARG A 12 5.010 -14.492 3.329 1.00 14.02 H new ATOM 197 N PHE A 13 4.193 -8.976 -1.889 1.00 62.40 N ATOM 198 CA PHE A 13 3.039 -8.988 -2.756 1.00 54.45 C ATOM 199 C PHE A 13 2.442 -7.590 -2.787 1.00 2.42 C ATOM 200 O PHE A 13 2.462 -6.885 -1.783 1.00 22.22 O ATOM 201 CB PHE A 13 1.981 -9.975 -2.221 1.00 62.01 C ATOM 202 CG PHE A 13 2.434 -11.409 -2.130 1.00 62.22 C ATOM 203 CD1 PHE A 13 3.060 -11.888 -0.985 1.00 22.00 C ATOM 204 CD2 PHE A 13 2.229 -12.281 -3.186 1.00 71.43 C ATOM 205 CE1 PHE A 13 3.471 -13.203 -0.899 1.00 3.11 C ATOM 206 CE2 PHE A 13 2.637 -13.598 -3.106 1.00 43.14 C ATOM 207 CZ PHE A 13 3.257 -14.060 -1.960 1.00 31.43 C ATOM 0 H PHE A 13 3.960 -8.858 -0.903 1.00 62.40 H new ATOM 0 HA PHE A 13 3.340 -9.299 -3.756 1.00 54.45 H new ATOM 0 HB2 PHE A 13 1.667 -9.646 -1.230 1.00 62.01 H new ATOM 0 HB3 PHE A 13 1.103 -9.928 -2.866 1.00 62.01 H new ATOM 0 HD1 PHE A 13 3.227 -11.222 -0.151 1.00 22.00 H new ATOM 0 HD2 PHE A 13 1.744 -11.927 -4.084 1.00 71.43 H new ATOM 0 HE1 PHE A 13 3.959 -13.560 -0.004 1.00 3.11 H new ATOM 0 HE2 PHE A 13 2.472 -14.266 -3.938 1.00 43.14 H new ATOM 0 HZ PHE A 13 3.574 -15.090 -1.895 1.00 31.43 H new ATOM 217 N PHE A 14 1.946 -7.186 -3.921 1.00 74.31 N ATOM 218 CA PHE A 14 1.313 -5.890 -4.069 1.00 3.44 C ATOM 219 C PHE A 14 0.030 -6.077 -4.834 1.00 1.41 C ATOM 220 O PHE A 14 -0.081 -6.998 -5.654 1.00 43.32 O ATOM 221 CB PHE A 14 2.200 -4.934 -4.858 1.00 53.22 C ATOM 222 CG PHE A 14 3.568 -4.677 -4.303 1.00 63.41 C ATOM 223 CD1 PHE A 14 3.774 -3.686 -3.372 1.00 51.21 C ATOM 224 CD2 PHE A 14 4.652 -5.416 -4.739 1.00 60.30 C ATOM 225 CE1 PHE A 14 5.028 -3.435 -2.876 1.00 44.41 C ATOM 226 CE2 PHE A 14 5.911 -5.170 -4.251 1.00 72.11 C ATOM 227 CZ PHE A 14 6.105 -4.176 -3.316 1.00 3.35 C ATOM 0 H PHE A 14 1.965 -7.741 -4.776 1.00 74.31 H new ATOM 0 HA PHE A 14 1.135 -5.471 -3.079 1.00 3.44 H new ATOM 0 HB2 PHE A 14 2.310 -5.327 -5.869 1.00 53.22 H new ATOM 0 HB3 PHE A 14 1.681 -3.979 -4.942 1.00 53.22 H new ATOM 0 HD1 PHE A 14 2.937 -3.097 -3.027 1.00 51.21 H new ATOM 0 HD2 PHE A 14 4.506 -6.196 -5.472 1.00 60.30 H new ATOM 0 HE1 PHE A 14 5.172 -2.657 -2.141 1.00 44.41 H new ATOM 0 HE2 PHE A 14 6.749 -5.755 -4.599 1.00 72.11 H new ATOM 0 HZ PHE A 14 7.094 -3.979 -2.930 1.00 3.35 H new ATOM 237 N GLU A 15 -0.932 -5.253 -4.575 1.00 12.51 N ATOM 238 CA GLU A 15 -2.157 -5.324 -5.290 1.00 34.13 C ATOM 239 C GLU A 15 -2.295 -4.232 -6.319 1.00 61.11 C ATOM 240 O GLU A 15 -1.983 -3.066 -6.067 1.00 63.40 O ATOM 241 CB GLU A 15 -3.358 -5.375 -4.374 1.00 12.41 C ATOM 242 CG GLU A 15 -3.430 -6.635 -3.574 1.00 71.33 C ATOM 243 CD GLU A 15 -4.690 -6.748 -2.785 1.00 22.22 C ATOM 244 OE1 GLU A 15 -5.756 -6.947 -3.394 1.00 50.21 O ATOM 245 OE2 GLU A 15 -4.648 -6.642 -1.555 1.00 23.23 O ATOM 0 H GLU A 15 -0.889 -4.519 -3.868 1.00 12.51 H new ATOM 0 HA GLU A 15 -2.127 -6.268 -5.834 1.00 34.13 H new ATOM 0 HB2 GLU A 15 -3.327 -4.522 -3.696 1.00 12.41 H new ATOM 0 HB3 GLU A 15 -4.266 -5.277 -4.969 1.00 12.41 H new ATOM 0 HG2 GLU A 15 -3.349 -7.491 -4.244 1.00 71.33 H new ATOM 0 HG3 GLU A 15 -2.577 -6.679 -2.896 1.00 71.33 H new ATOM 252 N SER A 16 -2.740 -4.630 -7.475 1.00 0.32 N ATOM 253 CA SER A 16 -2.996 -3.750 -8.566 1.00 74.03 C ATOM 254 C SER A 16 -4.496 -3.774 -8.931 1.00 3.23 C ATOM 255 O SER A 16 -4.912 -3.302 -9.985 1.00 75.33 O ATOM 256 CB SER A 16 -2.092 -4.129 -9.745 1.00 22.30 C ATOM 257 OG SER A 16 -2.123 -5.533 -9.989 1.00 44.51 O ATOM 0 H SER A 16 -2.939 -5.608 -7.686 1.00 0.32 H new ATOM 0 HA SER A 16 -2.760 -2.723 -8.286 1.00 74.03 H new ATOM 0 HB2 SER A 16 -2.413 -3.595 -10.639 1.00 22.30 H new ATOM 0 HB3 SER A 16 -1.069 -3.816 -9.537 1.00 22.30 H new ATOM 0 HG SER A 16 -1.539 -5.746 -10.747 1.00 44.51 H new ATOM 263 N HIS A 17 -5.290 -4.309 -8.024 1.00 52.22 N ATOM 264 CA HIS A 17 -6.746 -4.374 -8.189 1.00 12.22 C ATOM 265 C HIS A 17 -7.374 -3.434 -7.137 1.00 34.41 C ATOM 266 O HIS A 17 -8.559 -3.486 -6.837 1.00 53.53 O ATOM 267 CB HIS A 17 -7.205 -5.855 -7.989 1.00 4.30 C ATOM 268 CG HIS A 17 -8.674 -6.162 -8.254 1.00 21.23 C ATOM 269 ND1 HIS A 17 -9.137 -6.614 -9.471 1.00 3.11 N ATOM 270 CD2 HIS A 17 -9.763 -6.136 -7.441 1.00 23.22 C ATOM 271 CE1 HIS A 17 -10.430 -6.847 -9.394 1.00 33.31 C ATOM 272 NE2 HIS A 17 -10.831 -6.567 -8.179 1.00 43.44 N ATOM 0 H HIS A 17 -4.954 -4.713 -7.150 1.00 52.22 H new ATOM 0 HA HIS A 17 -7.061 -4.057 -9.183 1.00 12.22 H new ATOM 0 HB2 HIS A 17 -6.603 -6.488 -8.641 1.00 4.30 H new ATOM 0 HB3 HIS A 17 -6.977 -6.146 -6.963 1.00 4.30 H new ATOM 0 HD2 HIS A 17 -9.782 -5.832 -6.405 1.00 23.22 H new ATOM 0 HE1 HIS A 17 -11.055 -7.208 -10.197 1.00 33.31 H new ATOM 0 HE2 HIS A 17 -11.788 -6.656 -7.837 1.00 43.44 H new ATOM 281 N VAL A 18 -6.549 -2.552 -6.617 1.00 21.34 N ATOM 282 CA VAL A 18 -6.950 -1.645 -5.552 1.00 73.31 C ATOM 283 C VAL A 18 -7.669 -0.419 -6.122 1.00 20.33 C ATOM 284 O VAL A 18 -7.319 0.057 -7.208 1.00 31.21 O ATOM 285 CB VAL A 18 -5.729 -1.199 -4.710 1.00 62.15 C ATOM 286 CG1 VAL A 18 -6.163 -0.341 -3.520 1.00 21.20 C ATOM 287 CG2 VAL A 18 -4.939 -2.412 -4.234 1.00 32.44 C ATOM 0 H VAL A 18 -5.581 -2.439 -6.917 1.00 21.34 H new ATOM 0 HA VAL A 18 -7.639 -2.184 -4.902 1.00 73.31 H new ATOM 0 HB VAL A 18 -5.085 -0.591 -5.345 1.00 62.15 H new ATOM 0 HG11 VAL A 18 -5.285 -0.043 -2.947 1.00 21.20 H new ATOM 0 HG12 VAL A 18 -6.680 0.548 -3.882 1.00 21.20 H new ATOM 0 HG13 VAL A 18 -6.834 -0.916 -2.882 1.00 21.20 H new ATOM 0 HG21 VAL A 18 -4.084 -2.081 -3.644 1.00 32.44 H new ATOM 0 HG22 VAL A 18 -5.580 -3.046 -3.621 1.00 32.44 H new ATOM 0 HG23 VAL A 18 -4.587 -2.978 -5.096 1.00 32.44 H new ATOM 297 N ALA A 19 -8.664 0.079 -5.399 1.00 65.20 N ATOM 298 CA ALA A 19 -9.433 1.221 -5.845 1.00 60.13 C ATOM 299 C ALA A 19 -9.136 2.461 -5.000 1.00 71.12 C ATOM 300 O ALA A 19 -8.939 2.369 -3.782 1.00 3.22 O ATOM 301 CB ALA A 19 -10.915 0.898 -5.787 1.00 71.41 C ATOM 0 H ALA A 19 -8.954 -0.297 -4.496 1.00 65.20 H new ATOM 0 HA ALA A 19 -9.146 1.440 -6.874 1.00 60.13 H new ATOM 0 HB1 ALA A 19 -11.489 1.761 -6.124 1.00 71.41 H new ATOM 0 HB2 ALA A 19 -11.127 0.046 -6.433 1.00 71.41 H new ATOM 0 HB3 ALA A 19 -11.194 0.654 -4.762 1.00 71.41 H new ATOM 307 N ARG A 20 -9.123 3.619 -5.650 1.00 71.14 N ATOM 308 CA ARG A 20 -8.908 4.913 -4.990 1.00 62.44 C ATOM 309 C ARG A 20 -10.046 5.216 -4.002 1.00 11.33 C ATOM 310 O ARG A 20 -9.842 5.862 -2.968 1.00 45.22 O ATOM 311 CB ARG A 20 -8.798 6.035 -6.053 1.00 31.32 C ATOM 312 CG ARG A 20 -8.744 7.463 -5.499 1.00 11.01 C ATOM 313 CD ARG A 20 -7.549 7.690 -4.588 1.00 5.24 C ATOM 314 NE ARG A 20 -7.567 9.031 -4.002 1.00 50.11 N ATOM 315 CZ ARG A 20 -6.737 9.479 -3.060 1.00 71.31 C ATOM 316 NH1 ARG A 20 -5.764 8.703 -2.600 1.00 1.20 N ATOM 317 NH2 ARG A 20 -6.877 10.711 -2.585 1.00 43.41 N ATOM 0 H ARG A 20 -9.262 3.693 -6.658 1.00 71.14 H new ATOM 0 HA ARG A 20 -7.976 4.867 -4.427 1.00 62.44 H new ATOM 0 HB2 ARG A 20 -7.902 5.861 -6.649 1.00 31.32 H new ATOM 0 HB3 ARG A 20 -9.650 5.957 -6.728 1.00 31.32 H new ATOM 0 HG2 ARG A 20 -8.704 8.169 -6.328 1.00 11.01 H new ATOM 0 HG3 ARG A 20 -9.661 7.670 -4.948 1.00 11.01 H new ATOM 0 HD2 ARG A 20 -7.550 6.945 -3.793 1.00 5.24 H new ATOM 0 HD3 ARG A 20 -6.628 7.552 -5.154 1.00 5.24 H new ATOM 0 HE ARG A 20 -8.276 9.679 -4.344 1.00 50.11 H new ATOM 0 HH11 ARG A 20 -5.648 7.758 -2.967 1.00 1.20 H new ATOM 0 HH12 ARG A 20 -5.132 9.051 -1.879 1.00 1.20 H new ATOM 0 HH21 ARG A 20 -7.619 11.314 -2.941 1.00 43.41 H new ATOM 0 HH22 ARG A 20 -6.242 11.055 -1.864 1.00 43.41 H new ATOM 331 N ALA A 21 -11.218 4.729 -4.314 1.00 23.21 N ATOM 332 CA ALA A 21 -12.380 4.949 -3.483 1.00 24.32 C ATOM 333 C ALA A 21 -12.396 4.014 -2.275 1.00 33.33 C ATOM 334 O ALA A 21 -13.229 4.164 -1.382 1.00 3.22 O ATOM 335 CB ALA A 21 -13.652 4.783 -4.301 1.00 52.35 C ATOM 0 H ALA A 21 -11.397 4.170 -5.148 1.00 23.21 H new ATOM 0 HA ALA A 21 -12.330 5.971 -3.107 1.00 24.32 H new ATOM 0 HB1 ALA A 21 -14.520 4.951 -3.663 1.00 52.35 H new ATOM 0 HB2 ALA A 21 -13.656 5.505 -5.117 1.00 52.35 H new ATOM 0 HB3 ALA A 21 -13.693 3.773 -4.710 1.00 52.35 H new ATOM 341 N ASN A 22 -11.488 3.051 -2.238 1.00 30.24 N ATOM 342 CA ASN A 22 -11.473 2.095 -1.135 1.00 13.12 C ATOM 343 C ASN A 22 -10.229 2.276 -0.272 1.00 60.21 C ATOM 344 O ASN A 22 -10.078 1.635 0.762 1.00 23.11 O ATOM 345 CB ASN A 22 -11.506 0.667 -1.654 1.00 51.50 C ATOM 346 CG ASN A 22 -11.816 -0.320 -0.549 1.00 13.23 C ATOM 347 OD1 ASN A 22 -12.583 -0.018 0.367 1.00 13.44 O ATOM 348 ND2 ASN A 22 -11.182 -1.452 -0.569 1.00 53.04 N ATOM 0 H ASN A 22 -10.764 2.909 -2.942 1.00 30.24 H new ATOM 0 HA ASN A 22 -12.362 2.283 -0.533 1.00 13.12 H new ATOM 0 HB2 ASN A 22 -12.257 0.582 -2.440 1.00 51.50 H new ATOM 0 HB3 ASN A 22 -10.544 0.420 -2.104 1.00 51.50 H new ATOM 0 HD21 ASN A 22 -11.312 -2.123 0.189 1.00 53.04 H new ATOM 0 HD22 ASN A 22 -10.554 -1.671 -1.342 1.00 53.04 H new ATOM 355 N VAL A 23 -9.339 3.140 -0.684 1.00 4.01 N ATOM 356 CA VAL A 23 -8.139 3.362 0.084 1.00 22.21 C ATOM 357 C VAL A 23 -8.375 4.374 1.210 1.00 71.40 C ATOM 358 O VAL A 23 -8.816 5.510 0.978 1.00 72.45 O ATOM 359 CB VAL A 23 -6.915 3.759 -0.797 1.00 53.25 C ATOM 360 CG1 VAL A 23 -7.150 5.046 -1.569 1.00 61.04 C ATOM 361 CG2 VAL A 23 -5.672 3.863 0.053 1.00 55.42 C ATOM 0 H VAL A 23 -9.418 3.696 -1.536 1.00 4.01 H new ATOM 0 HA VAL A 23 -7.886 2.405 0.540 1.00 22.21 H new ATOM 0 HB VAL A 23 -6.777 2.970 -1.536 1.00 53.25 H new ATOM 0 HG11 VAL A 23 -6.268 5.278 -2.166 1.00 61.04 H new ATOM 0 HG12 VAL A 23 -8.011 4.924 -2.226 1.00 61.04 H new ATOM 0 HG13 VAL A 23 -7.339 5.860 -0.870 1.00 61.04 H new ATOM 0 HG21 VAL A 23 -4.825 4.141 -0.574 1.00 55.42 H new ATOM 0 HG22 VAL A 23 -5.819 4.622 0.821 1.00 55.42 H new ATOM 0 HG23 VAL A 23 -5.473 2.901 0.526 1.00 55.42 H new ATOM 371 N LYS A 24 -8.121 3.927 2.422 1.00 40.41 N ATOM 372 CA LYS A 24 -8.249 4.736 3.608 1.00 24.23 C ATOM 373 C LYS A 24 -7.072 5.660 3.733 1.00 22.45 C ATOM 374 O LYS A 24 -7.230 6.867 3.813 1.00 5.10 O ATOM 375 CB LYS A 24 -8.350 3.840 4.855 1.00 63.24 C ATOM 376 CG LYS A 24 -8.414 4.597 6.173 1.00 61.51 C ATOM 377 CD LYS A 24 -9.577 5.547 6.182 1.00 31.14 C ATOM 378 CE LYS A 24 -9.715 6.263 7.509 1.00 5.04 C ATOM 379 NZ LYS A 24 -10.861 7.187 7.511 1.00 31.31 N ATOM 0 H LYS A 24 -7.814 2.973 2.610 1.00 40.41 H new ATOM 0 HA LYS A 24 -9.159 5.331 3.528 1.00 24.23 H new ATOM 0 HB2 LYS A 24 -9.238 3.215 4.766 1.00 63.24 H new ATOM 0 HB3 LYS A 24 -7.490 3.171 4.876 1.00 63.24 H new ATOM 0 HG2 LYS A 24 -8.507 3.892 6.999 1.00 61.51 H new ATOM 0 HG3 LYS A 24 -7.486 5.148 6.327 1.00 61.51 H new ATOM 0 HD2 LYS A 24 -9.452 6.281 5.386 1.00 31.14 H new ATOM 0 HD3 LYS A 24 -10.495 4.999 5.969 1.00 31.14 H new ATOM 0 HE2 LYS A 24 -9.836 5.531 8.307 1.00 5.04 H new ATOM 0 HE3 LYS A 24 -8.800 6.817 7.721 1.00 5.04 H new ATOM 0 HZ1 LYS A 24 -10.924 7.659 8.435 1.00 31.31 H new ATOM 0 HZ2 LYS A 24 -10.733 7.901 6.765 1.00 31.31 H new ATOM 0 HZ3 LYS A 24 -11.737 6.655 7.334 1.00 31.31 H new ATOM 393 N HIS A 25 -5.893 5.097 3.746 1.00 35.11 N ATOM 394 CA HIS A 25 -4.716 5.901 3.879 1.00 32.24 C ATOM 395 C HIS A 25 -3.609 5.358 3.018 1.00 63.23 C ATOM 396 O HIS A 25 -3.489 4.137 2.849 1.00 73.42 O ATOM 397 CB HIS A 25 -4.253 6.071 5.376 1.00 71.03 C ATOM 398 CG HIS A 25 -3.688 4.884 6.106 1.00 40.53 C ATOM 399 ND1 HIS A 25 -2.996 5.002 7.284 1.00 21.33 N ATOM 400 CD2 HIS A 25 -3.673 3.592 5.812 1.00 51.34 C ATOM 401 CE1 HIS A 25 -2.579 3.828 7.672 1.00 45.30 C ATOM 402 NE2 HIS A 25 -2.977 2.944 6.796 1.00 72.22 N ATOM 0 H HIS A 25 -5.726 4.094 3.667 1.00 35.11 H new ATOM 0 HA HIS A 25 -4.971 6.902 3.530 1.00 32.24 H new ATOM 0 HB2 HIS A 25 -3.501 6.860 5.400 1.00 71.03 H new ATOM 0 HB3 HIS A 25 -5.110 6.430 5.946 1.00 71.03 H new ATOM 0 HD1 HIS A 25 -2.832 5.877 7.782 1.00 21.33 H new ATOM 0 HD2 HIS A 25 -4.130 3.132 4.948 1.00 51.34 H new ATOM 0 HE1 HIS A 25 -2.004 3.623 8.563 1.00 45.30 H new ATOM 411 N LEU A 26 -2.841 6.241 2.459 1.00 63.33 N ATOM 412 CA LEU A 26 -1.689 5.872 1.678 1.00 1.24 C ATOM 413 C LEU A 26 -0.477 6.032 2.524 1.00 23.24 C ATOM 414 O LEU A 26 -0.294 7.062 3.164 1.00 65.13 O ATOM 415 CB LEU A 26 -1.526 6.738 0.403 1.00 1.15 C ATOM 416 CG LEU A 26 -2.538 6.561 -0.745 1.00 1.43 C ATOM 417 CD1 LEU A 26 -2.535 5.133 -1.262 1.00 52.11 C ATOM 418 CD2 LEU A 26 -3.936 7.010 -0.350 1.00 2.53 C ATOM 0 H LEU A 26 -2.992 7.247 2.529 1.00 63.33 H new ATOM 0 HA LEU A 26 -1.824 4.840 1.355 1.00 1.24 H new ATOM 0 HB2 LEU A 26 -1.552 7.784 0.708 1.00 1.15 H new ATOM 0 HB3 LEU A 26 -0.531 6.548 -0.001 1.00 1.15 H new ATOM 0 HG LEU A 26 -2.219 7.211 -1.560 1.00 1.43 H new ATOM 0 HD11 LEU A 26 -3.259 5.038 -2.072 1.00 52.11 H new ATOM 0 HD12 LEU A 26 -1.541 4.882 -1.632 1.00 52.11 H new ATOM 0 HD13 LEU A 26 -2.803 4.453 -0.454 1.00 52.11 H new ATOM 0 HD21 LEU A 26 -4.615 6.867 -1.190 1.00 2.53 H new ATOM 0 HD22 LEU A 26 -4.281 6.421 0.500 1.00 2.53 H new ATOM 0 HD23 LEU A 26 -3.916 8.065 -0.076 1.00 2.53 H new ATOM 430 N LYS A 27 0.321 5.036 2.563 1.00 21.34 N ATOM 431 CA LYS A 27 1.544 5.089 3.276 1.00 64.44 C ATOM 432 C LYS A 27 2.575 4.536 2.330 1.00 22.51 C ATOM 433 O LYS A 27 2.412 3.447 1.836 1.00 3.33 O ATOM 434 CB LYS A 27 1.429 4.199 4.517 1.00 32.31 C ATOM 435 CG LYS A 27 2.553 4.358 5.529 1.00 74.21 C ATOM 436 CD LYS A 27 2.484 5.712 6.231 1.00 2.44 C ATOM 437 CE LYS A 27 1.175 5.862 7.023 1.00 33.42 C ATOM 438 NZ LYS A 27 1.105 7.148 7.741 1.00 70.21 N ATOM 0 H LYS A 27 0.144 4.147 2.096 1.00 21.34 H new ATOM 0 HA LYS A 27 1.802 6.096 3.604 1.00 64.44 H new ATOM 0 HB2 LYS A 27 0.482 4.413 5.012 1.00 32.31 H new ATOM 0 HB3 LYS A 27 1.393 3.158 4.197 1.00 32.31 H new ATOM 0 HG2 LYS A 27 2.494 3.560 6.269 1.00 74.21 H new ATOM 0 HG3 LYS A 27 3.515 4.256 5.026 1.00 74.21 H new ATOM 0 HD2 LYS A 27 3.334 5.819 6.905 1.00 2.44 H new ATOM 0 HD3 LYS A 27 2.559 6.511 5.494 1.00 2.44 H new ATOM 0 HE2 LYS A 27 0.328 5.781 6.341 1.00 33.42 H new ATOM 0 HE3 LYS A 27 1.088 5.043 7.737 1.00 33.42 H new ATOM 0 HZ1 LYS A 27 0.206 7.207 8.261 1.00 70.21 H new ATOM 0 HZ2 LYS A 27 1.898 7.215 8.411 1.00 70.21 H new ATOM 0 HZ3 LYS A 27 1.161 7.930 7.058 1.00 70.21 H new ATOM 452 N ILE A 28 3.605 5.263 2.049 1.00 13.30 N ATOM 453 CA ILE A 28 4.552 4.790 1.074 1.00 34.23 C ATOM 454 C ILE A 28 5.952 4.698 1.657 1.00 63.11 C ATOM 455 O ILE A 28 6.454 5.653 2.259 1.00 15.34 O ATOM 456 CB ILE A 28 4.527 5.645 -0.227 1.00 23.50 C ATOM 457 CG1 ILE A 28 3.112 5.634 -0.846 1.00 12.41 C ATOM 458 CG2 ILE A 28 5.526 5.107 -1.226 1.00 14.32 C ATOM 459 CD1 ILE A 28 2.979 6.384 -2.162 1.00 61.20 C ATOM 0 H ILE A 28 3.817 6.169 2.466 1.00 13.30 H new ATOM 0 HA ILE A 28 4.247 3.781 0.796 1.00 34.23 H new ATOM 0 HB ILE A 28 4.796 6.670 0.027 1.00 23.50 H new ATOM 0 HG12 ILE A 28 2.809 4.599 -1.003 1.00 12.41 H new ATOM 0 HG13 ILE A 28 2.414 6.065 -0.128 1.00 12.41 H new ATOM 0 HG21 ILE A 28 5.498 5.714 -2.131 1.00 14.32 H new ATOM 0 HG22 ILE A 28 6.527 5.143 -0.795 1.00 14.32 H new ATOM 0 HG23 ILE A 28 5.274 4.076 -1.473 1.00 14.32 H new ATOM 0 HD11 ILE A 28 1.950 6.318 -2.516 1.00 61.20 H new ATOM 0 HD12 ILE A 28 3.246 7.430 -2.013 1.00 61.20 H new ATOM 0 HD13 ILE A 28 3.646 5.942 -2.902 1.00 61.20 H new ATOM 471 N LEU A 29 6.560 3.541 1.481 1.00 44.52 N ATOM 472 CA LEU A 29 7.865 3.244 2.006 1.00 53.13 C ATOM 473 C LEU A 29 8.849 3.046 0.873 1.00 21.34 C ATOM 474 O LEU A 29 8.795 2.052 0.152 1.00 2.21 O ATOM 475 CB LEU A 29 7.808 1.964 2.864 1.00 4.22 C ATOM 476 CG LEU A 29 9.079 1.569 3.636 1.00 45.32 C ATOM 477 CD1 LEU A 29 9.618 2.742 4.437 1.00 41.55 C ATOM 478 CD2 LEU A 29 8.753 0.434 4.587 1.00 15.24 C ATOM 0 H LEU A 29 6.146 2.770 0.957 1.00 44.52 H new ATOM 0 HA LEU A 29 8.192 4.080 2.624 1.00 53.13 H new ATOM 0 HB2 LEU A 29 6.998 2.078 3.585 1.00 4.22 H new ATOM 0 HB3 LEU A 29 7.539 1.133 2.211 1.00 4.22 H new ATOM 0 HG LEU A 29 9.836 1.260 2.916 1.00 45.32 H new ATOM 0 HD11 LEU A 29 10.516 2.435 4.973 1.00 41.55 H new ATOM 0 HD12 LEU A 29 9.861 3.563 3.762 1.00 41.55 H new ATOM 0 HD13 LEU A 29 8.864 3.071 5.152 1.00 41.55 H new ATOM 0 HD21 LEU A 29 9.651 0.150 5.136 1.00 15.24 H new ATOM 0 HD22 LEU A 29 7.985 0.757 5.289 1.00 15.24 H new ATOM 0 HD23 LEU A 29 8.389 -0.423 4.020 1.00 15.24 H new ATOM 490 N ASN A 30 9.721 3.972 0.699 1.00 44.21 N ATOM 491 CA ASN A 30 10.761 3.808 -0.288 1.00 72.32 C ATOM 492 C ASN A 30 11.929 3.089 0.345 1.00 1.13 C ATOM 493 O ASN A 30 12.608 3.612 1.222 1.00 15.32 O ATOM 494 CB ASN A 30 11.132 5.149 -1.001 1.00 3.53 C ATOM 495 CG ASN A 30 11.262 6.369 -0.081 1.00 3.52 C ATOM 496 OD1 ASN A 30 10.973 7.491 -0.488 1.00 13.13 O ATOM 497 ND2 ASN A 30 11.693 6.182 1.126 1.00 4.51 N ATOM 0 H ASN A 30 9.748 4.851 1.216 1.00 44.21 H new ATOM 0 HA ASN A 30 10.396 3.184 -1.103 1.00 72.32 H new ATOM 0 HB2 ASN A 30 12.076 5.011 -1.529 1.00 3.53 H new ATOM 0 HB3 ASN A 30 10.374 5.362 -1.754 1.00 3.53 H new ATOM 0 HD21 ASN A 30 11.798 6.975 1.759 1.00 4.51 H new ATOM 0 HD22 ASN A 30 11.927 5.242 1.444 1.00 4.51 H new ATOM 504 N THR A 31 12.150 1.880 -0.090 1.00 1.05 N ATOM 505 CA THR A 31 13.098 1.024 0.544 1.00 4.42 C ATOM 506 C THR A 31 14.420 1.042 -0.225 1.00 53.44 C ATOM 507 O THR A 31 14.429 0.823 -1.411 1.00 65.34 O ATOM 508 CB THR A 31 12.511 -0.383 0.574 1.00 40.02 C ATOM 509 OG1 THR A 31 11.213 -0.312 1.171 1.00 31.10 O ATOM 510 CG2 THR A 31 13.370 -1.339 1.371 1.00 25.21 C ATOM 0 H THR A 31 11.676 1.466 -0.893 1.00 1.05 H new ATOM 0 HA THR A 31 13.301 1.364 1.560 1.00 4.42 H new ATOM 0 HB THR A 31 12.461 -0.759 -0.448 1.00 40.02 H new ATOM 0 HG1 THR A 31 11.139 -0.990 1.875 1.00 31.10 H new ATOM 0 HG21 THR A 31 12.914 -2.329 1.366 1.00 25.21 H new ATOM 0 HG22 THR A 31 14.363 -1.394 0.925 1.00 25.21 H new ATOM 0 HG23 THR A 31 13.453 -0.984 2.398 1.00 25.21 H new ATOM 518 N PRO A 32 15.553 1.289 0.462 1.00 44.24 N ATOM 519 CA PRO A 32 16.877 1.435 -0.175 1.00 4.32 C ATOM 520 C PRO A 32 17.249 0.299 -1.138 1.00 42.54 C ATOM 521 O PRO A 32 17.828 0.535 -2.180 1.00 11.22 O ATOM 522 CB PRO A 32 17.850 1.459 1.018 1.00 62.15 C ATOM 523 CG PRO A 32 17.049 0.992 2.183 1.00 10.21 C ATOM 524 CD PRO A 32 15.655 1.453 1.918 1.00 74.14 C ATOM 0 HA PRO A 32 16.901 2.326 -0.802 1.00 4.32 H new ATOM 0 HB2 PRO A 32 18.706 0.807 0.842 1.00 62.15 H new ATOM 0 HB3 PRO A 32 18.242 2.462 1.186 1.00 62.15 H new ATOM 0 HG2 PRO A 32 17.092 -0.093 2.279 1.00 10.21 H new ATOM 0 HG3 PRO A 32 17.430 1.410 3.115 1.00 10.21 H new ATOM 0 HD2 PRO A 32 14.918 0.851 2.449 1.00 74.14 H new ATOM 0 HD3 PRO A 32 15.502 2.488 2.224 1.00 74.14 H new ATOM 532 N ASN A 33 16.916 -0.925 -0.780 1.00 43.11 N ATOM 533 CA ASN A 33 17.293 -2.083 -1.613 1.00 31.22 C ATOM 534 C ASN A 33 16.103 -2.712 -2.292 1.00 11.21 C ATOM 535 O ASN A 33 16.212 -3.780 -2.887 1.00 53.41 O ATOM 536 CB ASN A 33 18.040 -3.164 -0.804 1.00 25.33 C ATOM 537 CG ASN A 33 19.434 -2.767 -0.336 1.00 65.53 C ATOM 538 OD1 ASN A 33 19.641 -1.513 -0.081 1.00 33.52 O flip ATOM 539 ND2 ASN A 33 20.315 -3.612 -0.203 1.00 53.10 N flip ATOM 0 H ASN A 33 16.394 -1.157 0.065 1.00 43.11 H new ATOM 0 HA ASN A 33 17.963 -1.685 -2.376 1.00 31.22 H new ATOM 0 HB2 ASN A 33 17.440 -3.423 0.068 1.00 25.33 H new ATOM 0 HB3 ASN A 33 18.120 -4.063 -1.415 1.00 25.33 H new ATOM 0 HD21 ASN A 33 20.119 -4.591 -0.412 1.00 53.10 H new ATOM 0 HD22 ASN A 33 21.243 -3.335 0.117 1.00 53.10 H new ATOM 546 N CYS A 34 14.991 -2.049 -2.271 1.00 73.33 N ATOM 547 CA CYS A 34 13.799 -2.632 -2.822 1.00 32.12 C ATOM 548 C CYS A 34 13.063 -1.589 -3.612 1.00 35.40 C ATOM 549 O CYS A 34 13.479 -0.430 -3.661 1.00 74.23 O ATOM 550 CB CYS A 34 12.898 -3.203 -1.720 1.00 52.43 C ATOM 551 SG CYS A 34 11.598 -4.331 -2.318 1.00 2.02 S ATOM 0 H CYS A 34 14.878 -1.112 -1.883 1.00 73.33 H new ATOM 0 HA CYS A 34 14.080 -3.458 -3.475 1.00 32.12 H new ATOM 0 HB2 CYS A 34 13.519 -3.734 -0.999 1.00 52.43 H new ATOM 0 HB3 CYS A 34 12.428 -2.376 -1.188 1.00 52.43 H new ATOM 556 N ALA A 35 12.007 -1.993 -4.248 1.00 53.31 N ATOM 557 CA ALA A 35 11.179 -1.104 -5.001 1.00 24.14 C ATOM 558 C ALA A 35 10.381 -0.203 -4.046 1.00 62.15 C ATOM 559 O ALA A 35 10.661 -0.135 -2.830 1.00 42.11 O ATOM 560 CB ALA A 35 10.244 -1.908 -5.901 1.00 20.30 C ATOM 0 H ALA A 35 11.692 -2.963 -4.258 1.00 53.31 H new ATOM 0 HA ALA A 35 11.802 -0.470 -5.631 1.00 24.14 H new ATOM 0 HB1 ALA A 35 9.615 -1.226 -6.473 1.00 20.30 H new ATOM 0 HB2 ALA A 35 10.833 -2.518 -6.585 1.00 20.30 H new ATOM 0 HB3 ALA A 35 9.615 -2.554 -5.288 1.00 20.30 H new ATOM 566 N LEU A 36 9.426 0.476 -4.562 1.00 43.54 N ATOM 567 CA LEU A 36 8.641 1.358 -3.768 1.00 1.24 C ATOM 568 C LEU A 36 7.502 0.587 -3.095 1.00 10.20 C ATOM 569 O LEU A 36 6.692 -0.036 -3.778 1.00 50.02 O ATOM 570 CB LEU A 36 8.083 2.459 -4.650 1.00 72.12 C ATOM 571 CG LEU A 36 7.353 3.557 -3.929 1.00 4.23 C ATOM 572 CD1 LEU A 36 8.304 4.234 -2.969 1.00 33.52 C ATOM 573 CD2 LEU A 36 6.777 4.550 -4.915 1.00 2.33 C ATOM 0 H LEU A 36 9.162 0.440 -5.547 1.00 43.54 H new ATOM 0 HA LEU A 36 9.263 1.800 -2.990 1.00 1.24 H new ATOM 0 HB2 LEU A 36 8.905 2.901 -5.213 1.00 72.12 H new ATOM 0 HB3 LEU A 36 7.404 2.011 -5.376 1.00 72.12 H new ATOM 0 HG LEU A 36 6.521 3.134 -3.367 1.00 4.23 H new ATOM 0 HD11 LEU A 36 7.782 5.032 -2.442 1.00 33.52 H new ATOM 0 HD12 LEU A 36 8.674 3.505 -2.248 1.00 33.52 H new ATOM 0 HD13 LEU A 36 9.143 4.654 -3.524 1.00 33.52 H new ATOM 0 HD21 LEU A 36 6.252 5.337 -4.374 1.00 2.33 H new ATOM 0 HD22 LEU A 36 7.583 4.989 -5.503 1.00 2.33 H new ATOM 0 HD23 LEU A 36 6.080 4.040 -5.580 1.00 2.33 H new ATOM 585 N GLN A 37 7.454 0.607 -1.763 1.00 75.35 N ATOM 586 CA GLN A 37 6.377 -0.086 -1.074 1.00 52.22 C ATOM 587 C GLN A 37 5.263 0.890 -0.897 1.00 11.10 C ATOM 588 O GLN A 37 5.470 1.969 -0.367 1.00 51.01 O ATOM 589 CB GLN A 37 6.732 -0.530 0.358 1.00 0.44 C ATOM 590 CG GLN A 37 8.113 -1.098 0.603 1.00 65.41 C ATOM 591 CD GLN A 37 8.473 -2.199 -0.314 1.00 10.01 C ATOM 592 OE1 GLN A 37 8.197 -3.364 -0.057 1.00 31.54 O ATOM 593 NE2 GLN A 37 9.151 -1.861 -1.341 1.00 0.44 N ATOM 0 H GLN A 37 8.127 1.080 -1.160 1.00 75.35 H new ATOM 0 HA GLN A 37 6.143 -0.966 -1.674 1.00 52.22 H new ATOM 0 HB2 GLN A 37 6.603 0.329 1.016 1.00 0.44 H new ATOM 0 HB3 GLN A 37 6.003 -1.280 0.666 1.00 0.44 H new ATOM 0 HG2 GLN A 37 8.848 -0.299 0.504 1.00 65.41 H new ATOM 0 HG3 GLN A 37 8.171 -1.459 1.630 1.00 65.41 H new ATOM 0 HE21 GLN A 37 9.357 -0.877 -1.515 1.00 0.44 H new ATOM 0 HE22 GLN A 37 9.487 -2.575 -1.988 1.00 0.44 H new ATOM 602 N ILE A 38 4.124 0.556 -1.320 1.00 22.22 N ATOM 603 CA ILE A 38 2.997 1.372 -1.042 1.00 3.01 C ATOM 604 C ILE A 38 2.111 0.558 -0.148 1.00 44.01 C ATOM 605 O ILE A 38 1.778 -0.545 -0.479 1.00 41.44 O ATOM 606 CB ILE A 38 2.254 1.764 -2.329 1.00 51.31 C ATOM 607 CG1 ILE A 38 3.189 2.523 -3.276 1.00 3.42 C ATOM 608 CG2 ILE A 38 1.003 2.597 -2.015 1.00 22.42 C ATOM 609 CD1 ILE A 38 2.566 2.848 -4.606 1.00 42.35 C ATOM 0 H ILE A 38 3.929 -0.282 -1.867 1.00 22.22 H new ATOM 0 HA ILE A 38 3.300 2.306 -0.569 1.00 3.01 H new ATOM 0 HB ILE A 38 1.928 0.849 -2.824 1.00 51.31 H new ATOM 0 HG12 ILE A 38 3.504 3.449 -2.796 1.00 3.42 H new ATOM 0 HG13 ILE A 38 4.087 1.928 -3.441 1.00 3.42 H new ATOM 0 HG21 ILE A 38 0.498 2.860 -2.945 1.00 22.42 H new ATOM 0 HG22 ILE A 38 0.328 2.016 -1.387 1.00 22.42 H new ATOM 0 HG23 ILE A 38 1.294 3.507 -1.491 1.00 22.42 H new ATOM 0 HD11 ILE A 38 3.286 3.385 -5.223 1.00 42.35 H new ATOM 0 HD12 ILE A 38 2.276 1.925 -5.107 1.00 42.35 H new ATOM 0 HD13 ILE A 38 1.684 3.470 -4.452 1.00 42.35 H new ATOM 621 N VAL A 39 1.797 1.058 0.988 1.00 13.33 N ATOM 622 CA VAL A 39 0.976 0.329 1.910 1.00 33.03 C ATOM 623 C VAL A 39 -0.319 1.087 2.113 1.00 72.31 C ATOM 624 O VAL A 39 -0.321 2.247 2.545 1.00 43.14 O ATOM 625 CB VAL A 39 1.679 0.109 3.271 1.00 0.22 C ATOM 626 CG1 VAL A 39 0.866 -0.823 4.150 1.00 75.21 C ATOM 627 CG2 VAL A 39 3.097 -0.424 3.090 1.00 20.52 C ATOM 0 H VAL A 39 2.094 1.978 1.314 1.00 13.33 H new ATOM 0 HA VAL A 39 0.781 -0.657 1.489 1.00 33.03 H new ATOM 0 HB VAL A 39 1.751 1.078 3.765 1.00 0.22 H new ATOM 0 HG11 VAL A 39 1.378 -0.964 5.102 1.00 75.21 H new ATOM 0 HG12 VAL A 39 -0.118 -0.389 4.328 1.00 75.21 H new ATOM 0 HG13 VAL A 39 0.753 -1.786 3.652 1.00 75.21 H new ATOM 0 HG21 VAL A 39 3.560 -0.566 4.067 1.00 20.52 H new ATOM 0 HG22 VAL A 39 3.063 -1.377 2.562 1.00 20.52 H new ATOM 0 HG23 VAL A 39 3.683 0.290 2.512 1.00 20.52 H new ATOM 637 N ALA A 40 -1.391 0.449 1.815 1.00 73.31 N ATOM 638 CA ALA A 40 -2.684 1.054 1.869 1.00 30.51 C ATOM 639 C ALA A 40 -3.570 0.284 2.763 1.00 52.34 C ATOM 640 O ALA A 40 -3.378 -0.904 2.967 1.00 42.04 O ATOM 641 CB ALA A 40 -3.282 1.077 0.507 1.00 1.52 C ATOM 0 H ALA A 40 -1.402 -0.527 1.520 1.00 73.31 H new ATOM 0 HA ALA A 40 -2.578 2.070 2.249 1.00 30.51 H new ATOM 0 HB1 ALA A 40 -4.268 1.539 0.550 1.00 1.52 H new ATOM 0 HB2 ALA A 40 -2.641 1.652 -0.162 1.00 1.52 H new ATOM 0 HB3 ALA A 40 -3.375 0.057 0.133 1.00 1.52 H new ATOM 647 N ARG A 41 -4.527 0.941 3.311 1.00 22.22 N ATOM 648 CA ARG A 41 -5.460 0.274 4.134 1.00 63.31 C ATOM 649 C ARG A 41 -6.811 0.454 3.518 1.00 53.53 C ATOM 650 O ARG A 41 -7.122 1.540 3.052 1.00 52.00 O ATOM 651 CB ARG A 41 -5.430 0.822 5.555 1.00 62.31 C ATOM 652 CG ARG A 41 -5.994 -0.165 6.552 1.00 12.41 C ATOM 653 CD ARG A 41 -5.843 0.303 7.968 1.00 53.20 C ATOM 654 NE ARG A 41 -6.741 1.417 8.281 1.00 12.54 N ATOM 655 CZ ARG A 41 -6.543 2.327 9.232 1.00 23.34 C ATOM 656 NH1 ARG A 41 -5.383 2.382 9.881 1.00 23.44 N ATOM 657 NH2 ARG A 41 -7.511 3.187 9.524 1.00 44.23 N ATOM 0 H ARG A 41 -4.682 1.943 3.202 1.00 22.22 H new ATOM 0 HA ARG A 41 -5.212 -0.785 4.203 1.00 63.31 H new ATOM 0 HB2 ARG A 41 -4.404 1.067 5.828 1.00 62.31 H new ATOM 0 HB3 ARG A 41 -6.002 1.749 5.599 1.00 62.31 H new ATOM 0 HG2 ARG A 41 -7.050 -0.331 6.338 1.00 12.41 H new ATOM 0 HG3 ARG A 41 -5.491 -1.124 6.434 1.00 12.41 H new ATOM 0 HD2 ARG A 41 -6.045 -0.526 8.646 1.00 53.20 H new ATOM 0 HD3 ARG A 41 -4.811 0.611 8.139 1.00 53.20 H new ATOM 0 HE ARG A 41 -7.590 1.503 7.723 1.00 12.54 H new ATOM 0 HH11 ARG A 41 -4.638 1.724 9.651 1.00 23.44 H new ATOM 0 HH12 ARG A 41 -5.238 3.082 10.609 1.00 23.44 H new ATOM 0 HH21 ARG A 41 -8.398 3.147 9.021 1.00 44.23 H new ATOM 0 HH22 ARG A 41 -7.368 3.888 10.251 1.00 44.23 H new ATOM 671 N LEU A 42 -7.585 -0.592 3.475 1.00 43.41 N ATOM 672 CA LEU A 42 -8.907 -0.528 2.878 1.00 35.01 C ATOM 673 C LEU A 42 -9.871 0.130 3.842 1.00 51.43 C ATOM 674 O LEU A 42 -9.796 -0.101 5.036 1.00 30.44 O ATOM 675 CB LEU A 42 -9.396 -1.927 2.489 1.00 24.22 C ATOM 676 CG LEU A 42 -8.494 -2.741 1.560 1.00 24.14 C ATOM 677 CD1 LEU A 42 -9.156 -4.058 1.213 1.00 3.43 C ATOM 678 CD2 LEU A 42 -8.127 -1.960 0.303 1.00 63.32 C ATOM 0 H LEU A 42 -7.331 -1.508 3.845 1.00 43.41 H new ATOM 0 HA LEU A 42 -8.855 0.070 1.968 1.00 35.01 H new ATOM 0 HB2 LEU A 42 -9.547 -2.500 3.404 1.00 24.22 H new ATOM 0 HB3 LEU A 42 -10.371 -1.825 2.012 1.00 24.22 H new ATOM 0 HG LEU A 42 -7.563 -2.948 2.088 1.00 24.14 H new ATOM 0 HD11 LEU A 42 -8.505 -4.629 0.551 1.00 3.43 H new ATOM 0 HD12 LEU A 42 -9.335 -4.627 2.125 1.00 3.43 H new ATOM 0 HD13 LEU A 42 -10.105 -3.867 0.712 1.00 3.43 H new ATOM 0 HD21 LEU A 42 -7.486 -2.572 -0.331 1.00 63.32 H new ATOM 0 HD22 LEU A 42 -9.035 -1.700 -0.242 1.00 63.32 H new ATOM 0 HD23 LEU A 42 -7.598 -1.049 0.582 1.00 63.32 H new ATOM 690 N LYS A 43 -10.741 0.961 3.323 1.00 74.23 N ATOM 691 CA LYS A 43 -11.704 1.697 4.125 1.00 61.15 C ATOM 692 C LYS A 43 -12.640 0.794 4.925 1.00 34.14 C ATOM 693 O LYS A 43 -12.609 0.801 6.152 1.00 74.31 O ATOM 694 CB LYS A 43 -12.504 2.660 3.245 1.00 52.03 C ATOM 695 CG LYS A 43 -11.646 3.733 2.594 1.00 10.20 C ATOM 696 CD LYS A 43 -12.459 4.699 1.752 1.00 4.24 C ATOM 697 CE LYS A 43 -13.448 5.466 2.600 1.00 44.03 C ATOM 698 NZ LYS A 43 -14.208 6.451 1.815 1.00 2.01 N ATOM 0 H LYS A 43 -10.806 1.152 2.323 1.00 74.23 H new ATOM 0 HA LYS A 43 -11.130 2.265 4.857 1.00 61.15 H new ATOM 0 HB2 LYS A 43 -13.015 2.092 2.468 1.00 52.03 H new ATOM 0 HB3 LYS A 43 -13.275 3.138 3.849 1.00 52.03 H new ATOM 0 HG2 LYS A 43 -11.116 4.288 3.368 1.00 10.20 H new ATOM 0 HG3 LYS A 43 -10.890 3.259 1.968 1.00 10.20 H new ATOM 0 HD2 LYS A 43 -11.791 5.397 1.248 1.00 4.24 H new ATOM 0 HD3 LYS A 43 -12.991 4.149 0.976 1.00 4.24 H new ATOM 0 HE2 LYS A 43 -14.140 4.767 3.070 1.00 44.03 H new ATOM 0 HE3 LYS A 43 -12.916 5.976 3.403 1.00 44.03 H new ATOM 0 HZ1 LYS A 43 -14.873 6.952 2.438 1.00 2.01 H new ATOM 0 HZ2 LYS A 43 -13.552 7.135 1.387 1.00 2.01 H new ATOM 0 HZ3 LYS A 43 -14.737 5.963 1.064 1.00 2.01 H new ATOM 712 N ASN A 44 -13.448 0.021 4.238 1.00 33.15 N ATOM 713 CA ASN A 44 -14.455 -0.817 4.911 1.00 14.14 C ATOM 714 C ASN A 44 -13.867 -2.092 5.479 1.00 25.33 C ATOM 715 O ASN A 44 -14.239 -2.536 6.565 1.00 62.12 O ATOM 716 CB ASN A 44 -15.618 -1.154 3.959 1.00 5.11 C ATOM 717 CG ASN A 44 -16.652 -2.094 4.580 1.00 1.43 C ATOM 718 OD1 ASN A 44 -16.551 -3.322 4.462 1.00 21.11 O ATOM 719 ND2 ASN A 44 -17.646 -1.538 5.223 1.00 43.45 N ATOM 0 H ASN A 44 -13.441 -0.056 3.221 1.00 33.15 H new ATOM 0 HA ASN A 44 -14.834 -0.230 5.747 1.00 14.14 H new ATOM 0 HB2 ASN A 44 -16.111 -0.230 3.657 1.00 5.11 H new ATOM 0 HB3 ASN A 44 -15.218 -1.612 3.054 1.00 5.11 H new ATOM 0 HD21 ASN A 44 -18.369 -2.120 5.646 1.00 43.45 H new ATOM 0 HD22 ASN A 44 -17.698 -0.522 5.301 1.00 43.45 H new ATOM 726 N ASN A 45 -12.941 -2.659 4.765 1.00 74.50 N ATOM 727 CA ASN A 45 -12.385 -3.945 5.131 1.00 34.01 C ATOM 728 C ASN A 45 -11.248 -3.779 6.139 1.00 11.21 C ATOM 729 O ASN A 45 -10.883 -4.716 6.836 1.00 64.44 O ATOM 730 CB ASN A 45 -11.949 -4.687 3.865 1.00 1.31 C ATOM 731 CG ASN A 45 -11.538 -6.126 4.090 1.00 10.42 C ATOM 732 OD1 ASN A 45 -10.706 -6.626 3.223 1.00 53.41 O flip ATOM 733 ND2 ASN A 45 -11.994 -6.789 5.011 1.00 72.42 N flip ATOM 0 H ASN A 45 -12.546 -2.254 3.916 1.00 74.50 H new ATOM 0 HA ASN A 45 -13.145 -4.549 5.627 1.00 34.01 H new ATOM 0 HB2 ASN A 45 -12.768 -4.665 3.146 1.00 1.31 H new ATOM 0 HB3 ASN A 45 -11.114 -4.150 3.414 1.00 1.31 H new ATOM 0 HD21 ASN A 45 -12.644 -6.364 5.672 1.00 72.42 H new ATOM 0 HD22 ASN A 45 -11.724 -7.767 5.118 1.00 72.42 H new ATOM 740 N ASN A 46 -10.689 -2.566 6.189 1.00 25.30 N ATOM 741 CA ASN A 46 -9.652 -2.146 7.179 1.00 10.32 C ATOM 742 C ASN A 46 -8.326 -2.916 7.029 1.00 14.05 C ATOM 743 O ASN A 46 -7.380 -2.683 7.766 1.00 71.34 O ATOM 744 CB ASN A 46 -10.226 -2.236 8.627 1.00 32.24 C ATOM 745 CG ASN A 46 -9.336 -1.628 9.719 1.00 14.24 C ATOM 746 OD1 ASN A 46 -9.430 -0.439 10.009 1.00 13.34 O ATOM 747 ND2 ASN A 46 -8.527 -2.432 10.359 1.00 21.34 N ATOM 0 H ASN A 46 -10.939 -1.823 5.536 1.00 25.30 H new ATOM 0 HA ASN A 46 -9.402 -1.106 6.971 1.00 10.32 H new ATOM 0 HB2 ASN A 46 -11.194 -1.736 8.649 1.00 32.24 H new ATOM 0 HB3 ASN A 46 -10.403 -3.285 8.866 1.00 32.24 H new ATOM 0 HD21 ASN A 46 -7.952 -2.075 11.122 1.00 21.34 H new ATOM 0 HD22 ASN A 46 -8.471 -3.416 10.095 1.00 21.34 H new ATOM 754 N ARG A 47 -8.238 -3.805 6.055 1.00 44.21 N ATOM 755 CA ARG A 47 -7.050 -4.541 5.875 1.00 53.02 C ATOM 756 C ARG A 47 -5.997 -3.718 5.202 1.00 4.44 C ATOM 757 O ARG A 47 -6.266 -2.992 4.234 1.00 63.00 O ATOM 758 CB ARG A 47 -7.334 -5.780 5.120 1.00 71.40 C ATOM 759 CG ARG A 47 -8.280 -6.684 5.846 1.00 11.34 C ATOM 760 CD ARG A 47 -8.464 -7.913 5.067 1.00 71.32 C ATOM 761 NE ARG A 47 -9.307 -8.904 5.732 1.00 33.11 N ATOM 762 CZ ARG A 47 -9.549 -10.133 5.266 1.00 71.12 C ATOM 763 NH1 ARG A 47 -9.019 -10.525 4.111 1.00 25.22 N ATOM 764 NH2 ARG A 47 -10.330 -10.969 5.948 1.00 21.02 N ATOM 0 H ARG A 47 -8.984 -4.017 5.392 1.00 44.21 H new ATOM 0 HA ARG A 47 -6.660 -4.817 6.855 1.00 53.02 H new ATOM 0 HB2 ARG A 47 -7.755 -5.522 4.148 1.00 71.40 H new ATOM 0 HB3 ARG A 47 -6.400 -6.310 4.932 1.00 71.40 H new ATOM 0 HG2 ARG A 47 -7.889 -6.921 6.835 1.00 11.34 H new ATOM 0 HG3 ARG A 47 -9.238 -6.185 5.993 1.00 11.34 H new ATOM 0 HD2 ARG A 47 -8.906 -7.660 4.103 1.00 71.32 H new ATOM 0 HD3 ARG A 47 -7.488 -8.355 4.864 1.00 71.32 H new ATOM 0 HE ARG A 47 -9.742 -8.639 6.616 1.00 33.11 H new ATOM 0 HH11 ARG A 47 -8.427 -9.887 3.579 1.00 25.22 H new ATOM 0 HH12 ARG A 47 -9.205 -11.463 3.757 1.00 25.22 H new ATOM 0 HH21 ARG A 47 -10.747 -10.672 6.830 1.00 21.02 H new ATOM 0 HH22 ARG A 47 -10.511 -11.906 5.588 1.00 21.02 H new ATOM 778 N GLN A 48 -4.830 -3.804 5.736 1.00 32.03 N ATOM 779 CA GLN A 48 -3.710 -3.093 5.276 1.00 15.22 C ATOM 780 C GLN A 48 -2.907 -3.990 4.337 1.00 0.53 C ATOM 781 O GLN A 48 -2.433 -5.060 4.738 1.00 52.33 O ATOM 782 CB GLN A 48 -2.915 -2.676 6.500 1.00 32.21 C ATOM 783 CG GLN A 48 -1.738 -1.834 6.231 1.00 4.02 C ATOM 784 CD GLN A 48 -1.089 -1.349 7.508 1.00 42.33 C ATOM 785 OE1 GLN A 48 -1.764 -1.144 8.511 1.00 51.21 O ATOM 786 NE2 GLN A 48 0.200 -1.194 7.502 1.00 4.20 N ATOM 0 H GLN A 48 -4.631 -4.400 6.539 1.00 32.03 H new ATOM 0 HA GLN A 48 -3.984 -2.202 4.711 1.00 15.22 H new ATOM 0 HB2 GLN A 48 -3.578 -2.138 7.177 1.00 32.21 H new ATOM 0 HB3 GLN A 48 -2.586 -3.574 7.022 1.00 32.21 H new ATOM 0 HG2 GLN A 48 -1.012 -2.400 5.647 1.00 4.02 H new ATOM 0 HG3 GLN A 48 -2.035 -0.977 5.626 1.00 4.02 H new ATOM 0 HE21 GLN A 48 0.731 -1.373 6.650 1.00 4.20 H new ATOM 0 HE22 GLN A 48 0.681 -0.893 8.349 1.00 4.20 H new ATOM 795 N VAL A 49 -2.783 -3.563 3.096 1.00 13.43 N ATOM 796 CA VAL A 49 -2.123 -4.334 2.049 1.00 61.31 C ATOM 797 C VAL A 49 -1.101 -3.472 1.319 1.00 12.21 C ATOM 798 O VAL A 49 -1.016 -2.268 1.563 1.00 73.41 O ATOM 799 CB VAL A 49 -3.146 -4.892 1.010 1.00 21.21 C ATOM 800 CG1 VAL A 49 -4.146 -5.831 1.676 1.00 24.12 C ATOM 801 CG2 VAL A 49 -3.874 -3.759 0.280 1.00 35.00 C ATOM 0 H VAL A 49 -3.140 -2.662 2.778 1.00 13.43 H new ATOM 0 HA VAL A 49 -1.625 -5.173 2.535 1.00 61.31 H new ATOM 0 HB VAL A 49 -2.583 -5.461 0.270 1.00 21.21 H new ATOM 0 HG11 VAL A 49 -4.847 -6.205 0.930 1.00 24.12 H new ATOM 0 HG12 VAL A 49 -3.614 -6.669 2.126 1.00 24.12 H new ATOM 0 HG13 VAL A 49 -4.693 -5.291 2.449 1.00 24.12 H new ATOM 0 HG21 VAL A 49 -4.579 -4.181 -0.436 1.00 35.00 H new ATOM 0 HG22 VAL A 49 -4.414 -3.148 1.003 1.00 35.00 H new ATOM 0 HG23 VAL A 49 -3.148 -3.140 -0.247 1.00 35.00 H new ATOM 811 N CYS A 50 -0.346 -4.072 0.435 1.00 61.23 N ATOM 812 CA CYS A 50 0.640 -3.348 -0.319 1.00 61.11 C ATOM 813 C CYS A 50 0.119 -3.064 -1.716 1.00 53.32 C ATOM 814 O CYS A 50 -0.619 -3.860 -2.291 1.00 3.32 O ATOM 815 CB CYS A 50 1.945 -4.126 -0.387 1.00 22.50 C ATOM 816 SG CYS A 50 2.565 -4.632 1.267 1.00 35.11 S ATOM 0 H CYS A 50 -0.398 -5.068 0.220 1.00 61.23 H new ATOM 0 HA CYS A 50 0.836 -2.401 0.184 1.00 61.11 H new ATOM 0 HB2 CYS A 50 1.801 -5.014 -1.002 1.00 22.50 H new ATOM 0 HB3 CYS A 50 2.701 -3.515 -0.881 1.00 22.50 H new ATOM 821 N ILE A 51 0.485 -1.934 -2.240 1.00 65.03 N ATOM 822 CA ILE A 51 0.078 -1.508 -3.538 1.00 50.34 C ATOM 823 C ILE A 51 1.268 -1.403 -4.460 1.00 41.01 C ATOM 824 O ILE A 51 2.364 -1.015 -4.048 1.00 21.11 O ATOM 825 CB ILE A 51 -0.659 -0.152 -3.490 1.00 70.34 C ATOM 826 CG1 ILE A 51 -1.911 -0.264 -2.655 1.00 42.20 C ATOM 827 CG2 ILE A 51 -0.988 0.353 -4.874 1.00 23.31 C ATOM 828 CD1 ILE A 51 -2.783 0.978 -2.717 1.00 34.34 C ATOM 0 H ILE A 51 1.091 -1.267 -1.761 1.00 65.03 H new ATOM 0 HA ILE A 51 -0.613 -2.259 -3.921 1.00 50.34 H new ATOM 0 HB ILE A 51 0.010 0.573 -3.027 1.00 70.34 H new ATOM 0 HG12 ILE A 51 -2.490 -1.124 -2.993 1.00 42.20 H new ATOM 0 HG13 ILE A 51 -1.633 -0.454 -1.618 1.00 42.20 H new ATOM 0 HG21 ILE A 51 -1.506 1.309 -4.799 1.00 23.31 H new ATOM 0 HG22 ILE A 51 -0.067 0.483 -5.442 1.00 23.31 H new ATOM 0 HG23 ILE A 51 -1.629 -0.368 -5.382 1.00 23.31 H new ATOM 0 HD11 ILE A 51 -3.667 0.833 -2.096 1.00 34.34 H new ATOM 0 HD12 ILE A 51 -2.219 1.837 -2.352 1.00 34.34 H new ATOM 0 HD13 ILE A 51 -3.089 1.156 -3.748 1.00 34.34 H new ATOM 840 N ASP A 52 1.040 -1.769 -5.684 1.00 43.02 N ATOM 841 CA ASP A 52 2.021 -1.728 -6.728 1.00 11.01 C ATOM 842 C ASP A 52 2.210 -0.301 -7.232 1.00 51.51 C ATOM 843 O ASP A 52 1.233 0.380 -7.589 1.00 1.10 O ATOM 844 CB ASP A 52 1.554 -2.636 -7.836 1.00 53.45 C ATOM 845 CG ASP A 52 2.438 -2.640 -9.056 1.00 74.22 C ATOM 846 OD1 ASP A 52 2.225 -1.808 -9.944 1.00 40.14 O ATOM 847 OD2 ASP A 52 3.329 -3.508 -9.161 1.00 63.21 O ATOM 0 H ASP A 52 0.133 -2.117 -5.996 1.00 43.02 H new ATOM 0 HA ASP A 52 2.987 -2.066 -6.354 1.00 11.01 H new ATOM 0 HB2 ASP A 52 1.485 -3.653 -7.450 1.00 53.45 H new ATOM 0 HB3 ASP A 52 0.548 -2.338 -8.133 1.00 53.45 H new ATOM 852 N PRO A 53 3.465 0.170 -7.284 1.00 2.51 N ATOM 853 CA PRO A 53 3.787 1.546 -7.676 1.00 45.03 C ATOM 854 C PRO A 53 3.602 1.836 -9.171 1.00 52.12 C ATOM 855 O PRO A 53 3.944 2.924 -9.643 1.00 22.01 O ATOM 856 CB PRO A 53 5.262 1.685 -7.289 1.00 61.44 C ATOM 857 CG PRO A 53 5.801 0.304 -7.371 1.00 33.14 C ATOM 858 CD PRO A 53 4.683 -0.601 -6.942 1.00 15.11 C ATOM 0 HA PRO A 53 3.117 2.254 -7.187 1.00 45.03 H new ATOM 0 HB2 PRO A 53 5.788 2.357 -7.967 1.00 61.44 H new ATOM 0 HB3 PRO A 53 5.372 2.095 -6.285 1.00 61.44 H new ATOM 0 HG2 PRO A 53 6.125 0.071 -8.385 1.00 33.14 H new ATOM 0 HG3 PRO A 53 6.670 0.185 -6.724 1.00 33.14 H new ATOM 0 HD2 PRO A 53 4.715 -1.555 -7.467 1.00 15.11 H new ATOM 0 HD3 PRO A 53 4.732 -0.822 -5.876 1.00 15.11 H new ATOM 866 N LYS A 54 3.074 0.889 -9.912 1.00 52.21 N ATOM 867 CA LYS A 54 2.858 1.078 -11.323 1.00 13.50 C ATOM 868 C LYS A 54 1.373 1.258 -11.644 1.00 11.25 C ATOM 869 O LYS A 54 1.008 1.423 -12.815 1.00 60.54 O ATOM 870 CB LYS A 54 3.456 -0.081 -12.124 1.00 23.51 C ATOM 871 CG LYS A 54 4.968 -0.229 -11.970 1.00 65.50 C ATOM 872 CD LYS A 54 5.493 -1.457 -12.705 1.00 71.31 C ATOM 873 CE LYS A 54 4.949 -2.745 -12.104 1.00 54.11 C ATOM 874 NZ LYS A 54 5.410 -3.937 -12.839 1.00 73.02 N ATOM 0 H LYS A 54 2.786 -0.023 -9.557 1.00 52.21 H new ATOM 0 HA LYS A 54 3.369 1.995 -11.616 1.00 13.50 H new ATOM 0 HB2 LYS A 54 2.977 -1.009 -11.813 1.00 23.51 H new ATOM 0 HB3 LYS A 54 3.221 0.061 -13.179 1.00 23.51 H new ATOM 0 HG2 LYS A 54 5.462 0.664 -12.354 1.00 65.50 H new ATOM 0 HG3 LYS A 54 5.220 -0.303 -10.912 1.00 65.50 H new ATOM 0 HD2 LYS A 54 5.213 -1.399 -13.757 1.00 71.31 H new ATOM 0 HD3 LYS A 54 6.582 -1.468 -12.665 1.00 71.31 H new ATOM 0 HE2 LYS A 54 5.261 -2.819 -11.062 1.00 54.11 H new ATOM 0 HE3 LYS A 54 3.859 -2.715 -12.109 1.00 54.11 H new ATOM 0 HZ1 LYS A 54 5.016 -4.792 -12.396 1.00 73.02 H new ATOM 0 HZ2 LYS A 54 5.091 -3.881 -13.827 1.00 73.02 H new ATOM 0 HZ3 LYS A 54 6.449 -3.981 -12.813 1.00 73.02 H new ATOM 888 N LEU A 55 0.506 1.220 -10.618 1.00 34.22 N ATOM 889 CA LEU A 55 -0.912 1.469 -10.822 1.00 54.33 C ATOM 890 C LEU A 55 -1.137 2.849 -11.388 1.00 43.34 C ATOM 891 O LEU A 55 -0.441 3.809 -11.028 1.00 50.32 O ATOM 892 CB LEU A 55 -1.696 1.318 -9.538 1.00 32.10 C ATOM 893 CG LEU A 55 -2.109 -0.083 -9.109 1.00 34.44 C ATOM 894 CD1 LEU A 55 -2.706 -0.024 -7.730 1.00 44.53 C ATOM 895 CD2 LEU A 55 -3.163 -0.614 -10.059 1.00 34.32 C ATOM 0 H LEU A 55 0.768 1.021 -9.653 1.00 34.22 H new ATOM 0 HA LEU A 55 -1.268 0.724 -11.533 1.00 54.33 H new ATOM 0 HB2 LEU A 55 -1.103 1.752 -8.733 1.00 32.10 H new ATOM 0 HB3 LEU A 55 -2.601 1.919 -9.627 1.00 32.10 H new ATOM 0 HG LEU A 55 -1.233 -0.732 -9.118 1.00 34.44 H new ATOM 0 HD11 LEU A 55 -3.003 -1.026 -7.419 1.00 44.53 H new ATOM 0 HD12 LEU A 55 -1.968 0.369 -7.031 1.00 44.53 H new ATOM 0 HD13 LEU A 55 -3.580 0.627 -7.739 1.00 44.53 H new ATOM 0 HD21 LEU A 55 -3.458 -1.617 -9.751 1.00 34.32 H new ATOM 0 HD22 LEU A 55 -4.033 0.042 -10.040 1.00 34.32 H new ATOM 0 HD23 LEU A 55 -2.757 -0.649 -11.070 1.00 34.32 H new ATOM 907 N LYS A 56 -2.115 2.955 -12.232 1.00 33.52 N ATOM 908 CA LYS A 56 -2.392 4.189 -12.926 1.00 70.45 C ATOM 909 C LYS A 56 -3.022 5.233 -12.013 1.00 23.20 C ATOM 910 O LYS A 56 -2.738 6.422 -12.152 1.00 2.24 O ATOM 911 CB LYS A 56 -3.207 3.925 -14.188 1.00 55.25 C ATOM 912 CG LYS A 56 -2.464 3.032 -15.165 1.00 41.24 C ATOM 913 CD LYS A 56 -3.287 2.681 -16.386 1.00 14.21 C ATOM 914 CE LYS A 56 -2.486 1.777 -17.310 1.00 12.24 C ATOM 915 NZ LYS A 56 -3.243 1.359 -18.505 1.00 53.22 N ATOM 0 H LYS A 56 -2.749 2.191 -12.465 1.00 33.52 H new ATOM 0 HA LYS A 56 -1.443 4.620 -13.244 1.00 70.45 H new ATOM 0 HB2 LYS A 56 -4.154 3.458 -13.917 1.00 55.25 H new ATOM 0 HB3 LYS A 56 -3.445 4.873 -14.671 1.00 55.25 H new ATOM 0 HG2 LYS A 56 -1.548 3.531 -15.482 1.00 41.24 H new ATOM 0 HG3 LYS A 56 -2.167 2.114 -14.657 1.00 41.24 H new ATOM 0 HD2 LYS A 56 -4.207 2.182 -16.083 1.00 14.21 H new ATOM 0 HD3 LYS A 56 -3.576 3.590 -16.914 1.00 14.21 H new ATOM 0 HE2 LYS A 56 -1.581 2.297 -17.624 1.00 12.24 H new ATOM 0 HE3 LYS A 56 -2.170 0.891 -16.759 1.00 12.24 H new ATOM 0 HZ1 LYS A 56 -2.647 0.745 -19.096 1.00 53.22 H new ATOM 0 HZ2 LYS A 56 -4.094 0.837 -18.212 1.00 53.22 H new ATOM 0 HZ3 LYS A 56 -3.523 2.199 -19.050 1.00 53.22 H new ATOM 929 N TRP A 57 -3.840 4.799 -11.045 1.00 23.44 N ATOM 930 CA TRP A 57 -4.398 5.753 -10.088 1.00 55.41 C ATOM 931 C TRP A 57 -3.310 6.150 -9.095 1.00 72.11 C ATOM 932 O TRP A 57 -3.374 7.199 -8.446 1.00 52.34 O ATOM 933 CB TRP A 57 -5.664 5.225 -9.358 1.00 32.40 C ATOM 934 CG TRP A 57 -5.461 4.127 -8.327 1.00 53.14 C ATOM 935 CD1 TRP A 57 -5.486 2.774 -8.521 1.00 4.13 C ATOM 936 CD2 TRP A 57 -5.240 4.313 -6.919 1.00 72.24 C ATOM 937 NE1 TRP A 57 -5.298 2.127 -7.338 1.00 34.43 N ATOM 938 CE2 TRP A 57 -5.142 3.042 -6.342 1.00 70.21 C ATOM 939 CE3 TRP A 57 -5.114 5.435 -6.099 1.00 12.50 C ATOM 940 CZ2 TRP A 57 -4.927 2.854 -4.986 1.00 71.43 C ATOM 941 CZ3 TRP A 57 -4.899 5.247 -4.750 1.00 53.54 C ATOM 942 CH2 TRP A 57 -4.809 3.965 -4.207 1.00 11.25 C ATOM 0 H TRP A 57 -4.121 3.828 -10.908 1.00 23.44 H new ATOM 0 HA TRP A 57 -4.733 6.628 -10.645 1.00 55.41 H new ATOM 0 HB2 TRP A 57 -6.146 6.068 -8.864 1.00 32.40 H new ATOM 0 HB3 TRP A 57 -6.360 4.857 -10.112 1.00 32.40 H new ATOM 0 HD1 TRP A 57 -5.634 2.289 -9.474 1.00 4.13 H new ATOM 0 HE1 TRP A 57 -5.277 1.114 -7.217 1.00 34.43 H new ATOM 0 HE3 TRP A 57 -5.183 6.430 -6.512 1.00 12.50 H new ATOM 0 HZ2 TRP A 57 -4.856 1.863 -4.563 1.00 71.43 H new ATOM 0 HZ3 TRP A 57 -4.799 6.106 -4.103 1.00 53.54 H new ATOM 0 HH2 TRP A 57 -4.642 3.851 -3.146 1.00 11.25 H new ATOM 953 N ILE A 58 -2.305 5.298 -8.997 1.00 30.42 N ATOM 954 CA ILE A 58 -1.144 5.558 -8.188 1.00 22.54 C ATOM 955 C ILE A 58 -0.266 6.593 -8.857 1.00 62.15 C ATOM 956 O ILE A 58 0.281 7.452 -8.199 1.00 75.44 O ATOM 957 CB ILE A 58 -0.359 4.248 -7.874 1.00 54.34 C ATOM 958 CG1 ILE A 58 -1.132 3.377 -6.879 1.00 45.25 C ATOM 959 CG2 ILE A 58 1.059 4.509 -7.390 1.00 4.14 C ATOM 960 CD1 ILE A 58 -1.353 4.025 -5.524 1.00 72.00 C ATOM 0 H ILE A 58 -2.279 4.402 -9.483 1.00 30.42 H new ATOM 0 HA ILE A 58 -1.474 5.960 -7.230 1.00 22.54 H new ATOM 0 HB ILE A 58 -0.266 3.704 -8.814 1.00 54.34 H new ATOM 0 HG12 ILE A 58 -2.101 3.125 -7.311 1.00 45.25 H new ATOM 0 HG13 ILE A 58 -0.592 2.441 -6.738 1.00 45.25 H new ATOM 0 HG21 ILE A 58 1.555 3.560 -7.188 1.00 4.14 H new ATOM 0 HG22 ILE A 58 1.612 5.051 -8.158 1.00 4.14 H new ATOM 0 HG23 ILE A 58 1.028 5.104 -6.477 1.00 4.14 H new ATOM 0 HD11 ILE A 58 -1.907 3.342 -4.880 1.00 72.00 H new ATOM 0 HD12 ILE A 58 -0.389 4.252 -5.068 1.00 72.00 H new ATOM 0 HD13 ILE A 58 -1.921 4.947 -5.650 1.00 72.00 H new ATOM 972 N GLN A 59 -0.165 6.533 -10.182 1.00 73.41 N ATOM 973 CA GLN A 59 0.612 7.537 -10.905 1.00 43.53 C ATOM 974 C GLN A 59 -0.043 8.878 -10.713 1.00 73.34 C ATOM 975 O GLN A 59 0.618 9.877 -10.469 1.00 71.43 O ATOM 976 CB GLN A 59 0.704 7.233 -12.399 1.00 22.14 C ATOM 977 CG GLN A 59 1.296 5.881 -12.751 1.00 75.35 C ATOM 978 CD GLN A 59 2.595 5.615 -12.037 1.00 40.44 C ATOM 979 OE1 GLN A 59 3.667 5.974 -12.507 1.00 23.53 O ATOM 980 NE2 GLN A 59 2.511 4.946 -10.918 1.00 32.14 N ATOM 0 H GLN A 59 -0.600 5.819 -10.766 1.00 73.41 H new ATOM 0 HA GLN A 59 1.627 7.531 -10.507 1.00 43.53 H new ATOM 0 HB2 GLN A 59 -0.296 7.296 -12.828 1.00 22.14 H new ATOM 0 HB3 GLN A 59 1.304 8.009 -12.874 1.00 22.14 H new ATOM 0 HG2 GLN A 59 0.580 5.098 -12.499 1.00 75.35 H new ATOM 0 HG3 GLN A 59 1.460 5.829 -13.827 1.00 75.35 H new ATOM 0 HE21 GLN A 59 1.599 4.665 -10.559 1.00 32.14 H new ATOM 0 HE22 GLN A 59 3.358 4.705 -10.403 1.00 32.14 H new ATOM 989 N GLU A 60 -1.365 8.855 -10.790 1.00 30.52 N ATOM 990 CA GLU A 60 -2.215 9.993 -10.596 1.00 73.25 C ATOM 991 C GLU A 60 -1.901 10.572 -9.207 1.00 52.12 C ATOM 992 O GLU A 60 -1.617 11.772 -9.066 1.00 53.33 O ATOM 993 CB GLU A 60 -3.656 9.444 -10.679 1.00 3.32 C ATOM 994 CG GLU A 60 -4.789 10.424 -10.915 1.00 32.00 C ATOM 995 CD GLU A 60 -5.039 11.409 -9.810 1.00 22.11 C ATOM 996 OE1 GLU A 60 -5.414 10.990 -8.695 1.00 41.22 O ATOM 997 OE2 GLU A 60 -4.895 12.620 -10.048 1.00 74.44 O ATOM 0 H GLU A 60 -1.884 8.002 -10.998 1.00 30.52 H new ATOM 0 HA GLU A 60 -2.075 10.787 -11.330 1.00 73.25 H new ATOM 0 HB2 GLU A 60 -3.684 8.705 -11.480 1.00 3.32 H new ATOM 0 HB3 GLU A 60 -3.863 8.914 -9.749 1.00 3.32 H new ATOM 0 HG2 GLU A 60 -4.581 10.978 -11.830 1.00 32.00 H new ATOM 0 HG3 GLU A 60 -5.705 9.858 -11.086 1.00 32.00 H new ATOM 1004 N TYR A 61 -1.878 9.681 -8.211 1.00 13.53 N ATOM 1005 CA TYR A 61 -1.591 10.035 -6.833 1.00 0.12 C ATOM 1006 C TYR A 61 -0.191 10.627 -6.665 1.00 20.12 C ATOM 1007 O TYR A 61 -0.054 11.711 -6.132 1.00 11.41 O ATOM 1008 CB TYR A 61 -1.784 8.827 -5.895 1.00 74.32 C ATOM 1009 CG TYR A 61 -1.561 9.150 -4.434 1.00 51.01 C ATOM 1010 CD1 TYR A 61 -2.460 9.949 -3.746 1.00 0.14 C ATOM 1011 CD2 TYR A 61 -0.461 8.652 -3.739 1.00 75.05 C ATOM 1012 CE1 TYR A 61 -2.273 10.251 -2.417 1.00 44.11 C ATOM 1013 CE2 TYR A 61 -0.268 8.952 -2.408 1.00 42.40 C ATOM 1014 CZ TYR A 61 -1.177 9.754 -1.753 1.00 61.33 C ATOM 1015 OH TYR A 61 -0.999 10.046 -0.426 1.00 53.31 O ATOM 0 H TYR A 61 -2.061 8.687 -8.348 1.00 13.53 H new ATOM 0 HA TYR A 61 -2.307 10.808 -6.554 1.00 0.12 H new ATOM 0 HB2 TYR A 61 -2.794 8.437 -6.022 1.00 74.32 H new ATOM 0 HB3 TYR A 61 -1.097 8.034 -6.192 1.00 74.32 H new ATOM 0 HD1 TYR A 61 -3.323 10.342 -4.263 1.00 0.14 H new ATOM 0 HD2 TYR A 61 0.251 8.022 -4.251 1.00 75.05 H new ATOM 0 HE1 TYR A 61 -2.984 10.876 -1.898 1.00 44.11 H new ATOM 0 HE2 TYR A 61 0.590 8.561 -1.882 1.00 42.40 H new ATOM 0 HH TYR A 61 -0.178 9.619 -0.104 1.00 53.31 H new ATOM 1025 N LEU A 62 0.833 9.919 -7.128 1.00 11.42 N ATOM 1026 CA LEU A 62 2.217 10.387 -6.981 1.00 11.41 C ATOM 1027 C LEU A 62 2.463 11.705 -7.666 1.00 34.53 C ATOM 1028 O LEU A 62 3.021 12.633 -7.060 1.00 31.15 O ATOM 1029 CB LEU A 62 3.263 9.343 -7.415 1.00 35.15 C ATOM 1030 CG LEU A 62 3.607 8.231 -6.402 1.00 61.32 C ATOM 1031 CD1 LEU A 62 2.411 7.407 -6.020 1.00 40.14 C ATOM 1032 CD2 LEU A 62 4.711 7.356 -6.942 1.00 25.23 C ATOM 0 H LEU A 62 0.738 9.023 -7.606 1.00 11.42 H new ATOM 0 HA LEU A 62 2.345 10.542 -5.910 1.00 11.41 H new ATOM 0 HB2 LEU A 62 2.909 8.869 -8.330 1.00 35.15 H new ATOM 0 HB3 LEU A 62 4.184 9.870 -7.665 1.00 35.15 H new ATOM 0 HG LEU A 62 3.952 8.720 -5.491 1.00 61.32 H new ATOM 0 HD11 LEU A 62 2.711 6.640 -5.306 1.00 40.14 H new ATOM 0 HD12 LEU A 62 1.656 8.050 -5.567 1.00 40.14 H new ATOM 0 HD13 LEU A 62 1.997 6.932 -6.910 1.00 40.14 H new ATOM 0 HD21 LEU A 62 4.944 6.576 -6.218 1.00 25.23 H new ATOM 0 HD22 LEU A 62 4.388 6.898 -7.877 1.00 25.23 H new ATOM 0 HD23 LEU A 62 5.600 7.961 -7.122 1.00 25.23 H new ATOM 1044 N GLU A 63 2.022 11.819 -8.902 1.00 50.13 N ATOM 1045 CA GLU A 63 2.243 13.030 -9.650 1.00 74.35 C ATOM 1046 C GLU A 63 1.550 14.221 -8.996 1.00 42.22 C ATOM 1047 O GLU A 63 2.166 15.272 -8.827 1.00 12.21 O ATOM 1048 CB GLU A 63 1.862 12.879 -11.124 1.00 44.25 C ATOM 1049 CG GLU A 63 2.654 11.796 -11.850 1.00 41.14 C ATOM 1050 CD GLU A 63 2.332 11.711 -13.321 1.00 62.14 C ATOM 1051 OE1 GLU A 63 1.277 11.156 -13.689 1.00 22.23 O ATOM 1052 OE2 GLU A 63 3.133 12.214 -14.143 1.00 33.05 O ATOM 0 H GLU A 63 1.513 11.091 -9.403 1.00 50.13 H new ATOM 0 HA GLU A 63 3.315 13.228 -9.631 1.00 74.35 H new ATOM 0 HB2 GLU A 63 0.799 12.649 -11.194 1.00 44.25 H new ATOM 0 HB3 GLU A 63 2.016 13.832 -11.630 1.00 44.25 H new ATOM 0 HG2 GLU A 63 3.720 11.991 -11.728 1.00 41.14 H new ATOM 0 HG3 GLU A 63 2.451 10.832 -11.384 1.00 41.14 H new ATOM 1059 N LYS A 64 0.296 14.054 -8.573 1.00 4.23 N ATOM 1060 CA LYS A 64 -0.392 15.166 -7.935 1.00 53.24 C ATOM 1061 C LYS A 64 0.146 15.425 -6.533 1.00 72.11 C ATOM 1062 O LYS A 64 0.080 16.528 -6.053 1.00 52.52 O ATOM 1063 CB LYS A 64 -1.907 14.983 -7.892 1.00 35.43 C ATOM 1064 CG LYS A 64 -2.403 13.878 -6.996 1.00 25.20 C ATOM 1065 CD LYS A 64 -3.892 13.773 -7.089 1.00 44.03 C ATOM 1066 CE LYS A 64 -4.439 12.680 -6.196 1.00 54.51 C ATOM 1067 NZ LYS A 64 -5.882 12.508 -6.384 1.00 51.02 N ATOM 0 H LYS A 64 -0.243 13.192 -8.657 1.00 4.23 H new ATOM 0 HA LYS A 64 -0.189 16.038 -8.557 1.00 53.24 H new ATOM 0 HB2 LYS A 64 -2.359 15.920 -7.568 1.00 35.43 H new ATOM 0 HB3 LYS A 64 -2.261 14.792 -8.905 1.00 35.43 H new ATOM 0 HG2 LYS A 64 -1.945 12.932 -7.284 1.00 25.20 H new ATOM 0 HG3 LYS A 64 -2.108 14.074 -5.965 1.00 25.20 H new ATOM 0 HD2 LYS A 64 -4.341 14.727 -6.812 1.00 44.03 H new ATOM 0 HD3 LYS A 64 -4.178 13.575 -8.122 1.00 44.03 H new ATOM 0 HE2 LYS A 64 -3.928 11.742 -6.412 1.00 54.51 H new ATOM 0 HE3 LYS A 64 -4.233 12.923 -5.154 1.00 54.51 H new ATOM 0 HZ1 LYS A 64 -6.287 12.036 -5.550 1.00 51.02 H new ATOM 0 HZ2 LYS A 64 -6.329 13.439 -6.507 1.00 51.02 H new ATOM 0 HZ3 LYS A 64 -6.055 11.927 -7.229 1.00 51.02 H new ATOM 1081 N ALA A 65 0.677 14.402 -5.889 1.00 74.13 N ATOM 1082 CA ALA A 65 1.206 14.545 -4.539 1.00 1.12 C ATOM 1083 C ALA A 65 2.464 15.392 -4.524 1.00 61.13 C ATOM 1084 O ALA A 65 2.627 16.265 -3.668 1.00 35.51 O ATOM 1085 CB ALA A 65 1.472 13.187 -3.907 1.00 53.24 C ATOM 0 H ALA A 65 0.755 13.462 -6.276 1.00 74.13 H new ATOM 0 HA ALA A 65 0.448 15.056 -3.946 1.00 1.12 H new ATOM 0 HB1 ALA A 65 1.866 13.325 -2.900 1.00 53.24 H new ATOM 0 HB2 ALA A 65 0.542 12.620 -3.858 1.00 53.24 H new ATOM 0 HB3 ALA A 65 2.198 12.641 -4.509 1.00 53.24 H new ATOM 1091 N LEU A 66 3.352 15.140 -5.463 1.00 12.44 N ATOM 1092 CA LEU A 66 4.602 15.881 -5.527 1.00 42.44 C ATOM 1093 C LEU A 66 4.460 17.208 -6.264 1.00 13.43 C ATOM 1094 O LEU A 66 5.149 18.174 -5.943 1.00 41.00 O ATOM 1095 CB LEU A 66 5.761 15.046 -6.130 1.00 34.51 C ATOM 1096 CG LEU A 66 6.368 13.909 -5.259 1.00 50.30 C ATOM 1097 CD1 LEU A 66 5.359 12.826 -4.910 1.00 44.20 C ATOM 1098 CD2 LEU A 66 7.576 13.302 -5.952 1.00 33.31 C ATOM 0 H LEU A 66 3.236 14.433 -6.189 1.00 12.44 H new ATOM 0 HA LEU A 66 4.858 16.103 -4.491 1.00 42.44 H new ATOM 0 HB2 LEU A 66 5.405 14.602 -7.059 1.00 34.51 H new ATOM 0 HB3 LEU A 66 6.566 15.732 -6.393 1.00 34.51 H new ATOM 0 HG LEU A 66 6.677 14.364 -4.318 1.00 50.30 H new ATOM 0 HD11 LEU A 66 5.842 12.061 -4.302 1.00 44.20 H new ATOM 0 HD12 LEU A 66 4.532 13.265 -4.352 1.00 44.20 H new ATOM 0 HD13 LEU A 66 4.979 12.374 -5.826 1.00 44.20 H new ATOM 0 HD21 LEU A 66 7.991 12.508 -5.331 1.00 33.31 H new ATOM 0 HD22 LEU A 66 7.274 12.890 -6.915 1.00 33.31 H new ATOM 0 HD23 LEU A 66 8.331 14.072 -6.108 1.00 33.31 H new