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 41 THR OG1 : rot -165:sc= -1.09 USER MOD Set 1.2: A 45 GLN : amide:sc= 0 X(o=-1.1,f=-1.5) 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= -0.0597 X(o=-0.06,f=-0.063) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.322 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 46 GLN : amide:sc= -0.367 X(o=-0.37,f=-0.015) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 180:sc= -1.15 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.027 K(o=-0.027,f=-5.7!) USER MOD Single : A 57 GLN : amide:sc= -0.0709 K(o=-0.071,f=-1) USER MOD Single : A 59 TYR OH : rot 111:sc= -0.982! USER MOD Single : A 60 MET CE :methyl 148:sc= -2.43 (180deg=-5.09!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc=-0.00621 K(o=-0.0062,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.846 -3.817 -1.758 1.00 0.00 N ATOM 151 CA PHE A 11 10.530 -3.910 -2.449 1.00 0.00 C ATOM 152 C PHE A 11 9.942 -5.309 -2.257 1.00 0.00 C ATOM 153 O PHE A 11 10.657 -6.292 -2.218 1.00 0.00 O ATOM 154 CB PHE A 11 10.828 -3.654 -3.929 1.00 0.00 C ATOM 155 CG PHE A 11 10.159 -2.373 -4.364 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.828 -2.126 -4.015 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.872 -1.432 -5.117 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.207 -0.940 -4.418 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.251 -0.245 -5.522 1.00 0.00 C ATOM 160 CZ PHE A 11 8.918 0.001 -5.172 1.00 0.00 C ATOM 0 HA PHE A 11 9.807 -3.196 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.904 -3.586 -4.088 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.469 -4.487 -4.533 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.279 -2.852 -3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.901 -1.622 -5.385 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.179 -0.750 -4.148 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.800 0.481 -6.104 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.438 0.917 -5.484 1.00 0.00 H new ATOM 170 N VAL A 12 8.650 -5.409 -2.135 1.00 0.00 N ATOM 171 CA VAL A 12 8.020 -6.748 -1.944 1.00 0.00 C ATOM 172 C VAL A 12 8.477 -7.716 -3.035 1.00 0.00 C ATOM 173 O VAL A 12 8.527 -7.372 -4.200 1.00 0.00 O ATOM 174 CB VAL A 12 6.510 -6.511 -2.056 1.00 0.00 C ATOM 175 CG1 VAL A 12 6.012 -5.772 -0.814 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.201 -5.675 -3.307 1.00 0.00 C ATOM 0 H VAL A 12 8.000 -4.623 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 12 8.297 -7.187 -0.985 1.00 0.00 H new ATOM 0 HB VAL A 12 6.005 -7.474 -2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.938 -5.605 -0.896 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.219 -6.371 0.073 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.523 -4.813 -0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.126 -5.511 -3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.710 -4.714 -3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.547 -6.206 -4.194 1.00 0.00 H new ATOM 186 N SER A 13 8.788 -8.931 -2.675 1.00 0.00 N ATOM 187 CA SER A 13 9.216 -9.917 -3.707 1.00 0.00 C ATOM 188 C SER A 13 8.094 -10.087 -4.733 1.00 0.00 C ATOM 189 O SER A 13 8.322 -10.472 -5.863 1.00 0.00 O ATOM 190 CB SER A 13 9.450 -11.220 -2.941 1.00 0.00 C ATOM 191 OG SER A 13 10.834 -11.545 -2.973 1.00 0.00 O ATOM 0 H SER A 13 8.765 -9.282 -1.718 1.00 0.00 H new ATOM 0 HA SER A 13 10.111 -9.606 -4.246 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.114 -11.114 -1.910 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.866 -12.026 -3.385 1.00 0.00 H new ATOM 0 HG SER A 13 10.986 -12.379 -2.481 1.00 0.00 H new ATOM 197 N LYS A 14 6.882 -9.788 -4.343 1.00 0.00 N ATOM 198 CA LYS A 14 5.738 -9.916 -5.286 1.00 0.00 C ATOM 199 C LYS A 14 4.552 -9.088 -4.778 1.00 0.00 C ATOM 200 O LYS A 14 4.701 -8.232 -3.930 1.00 0.00 O ATOM 201 CB LYS A 14 5.392 -11.406 -5.303 1.00 0.00 C ATOM 202 CG LYS A 14 5.085 -11.877 -3.881 1.00 0.00 C ATOM 203 CD LYS A 14 5.927 -13.113 -3.561 1.00 0.00 C ATOM 204 CE LYS A 14 5.191 -13.986 -2.542 1.00 0.00 C ATOM 205 NZ LYS A 14 5.833 -13.679 -1.234 1.00 0.00 N ATOM 0 H LYS A 14 6.637 -9.460 -3.409 1.00 0.00 H new ATOM 0 HA LYS A 14 5.980 -9.552 -6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.532 -11.583 -5.949 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.223 -11.978 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.302 -11.081 -3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.025 -12.111 -3.785 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.118 -13.681 -4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.897 -12.812 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.126 -13.756 -2.522 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.284 -15.044 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.381 -14.241 -0.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.845 -13.914 -1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.722 -12.667 -1.022 1.00 0.00 H new ATOM 219 N ARG A 15 3.379 -9.332 -5.289 1.00 0.00 N ATOM 220 CA ARG A 15 2.192 -8.551 -4.834 1.00 0.00 C ATOM 221 C ARG A 15 1.693 -9.076 -3.483 1.00 0.00 C ATOM 222 O ARG A 15 2.428 -9.690 -2.735 1.00 0.00 O ATOM 223 CB ARG A 15 1.140 -8.768 -5.921 1.00 0.00 C ATOM 224 CG ARG A 15 0.797 -10.255 -6.005 1.00 0.00 C ATOM 225 CD ARG A 15 1.341 -10.833 -7.313 1.00 0.00 C ATOM 226 NE ARG A 15 0.212 -11.619 -7.884 1.00 0.00 N ATOM 227 CZ ARG A 15 0.452 -12.611 -8.699 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.343 -12.480 -9.643 1.00 0.00 N ATOM 229 NH2 ARG A 15 -0.201 -13.735 -8.569 1.00 0.00 N ATOM 0 H ARG A 15 3.189 -10.037 -6.001 1.00 0.00 H new ATOM 0 HA ARG A 15 2.421 -7.495 -4.693 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.244 -8.189 -5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.515 -8.415 -6.882 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.225 -10.786 -5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.283 -10.393 -5.956 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.656 -10.042 -7.994 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.211 -11.464 -7.134 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.749 -11.382 -7.638 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.853 -11.602 -9.745 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.530 -13.255 -10.279 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.898 -13.838 -7.831 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.014 -14.510 -9.205 1.00 0.00 H new ATOM 243 N ILE A 16 0.450 -8.833 -3.163 1.00 0.00 N ATOM 244 CA ILE A 16 -0.097 -9.312 -1.853 1.00 0.00 C ATOM 245 C ILE A 16 -1.538 -9.789 -2.049 1.00 0.00 C ATOM 246 O ILE A 16 -2.168 -9.440 -3.025 1.00 0.00 O ATOM 247 CB ILE A 16 -0.077 -8.103 -0.882 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.927 -7.025 -1.345 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.315 -8.597 0.512 1.00 0.00 C ATOM 250 CD1 ILE A 16 1.058 -5.915 -0.291 1.00 0.00 C ATOM 0 H ILE A 16 -0.212 -8.324 -3.749 1.00 0.00 H new ATOM 0 HA ILE A 16 0.494 -10.138 -1.458 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.070 -7.654 -0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.901 -7.481 -1.523 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.598 -6.597 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.333 -7.755 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.412 -9.334 0.855 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.304 -9.054 0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.770 -5.166 -0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.087 -5.446 -0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.410 -6.344 0.647 1.00 0.00 H new ATOM 262 N PRO A 17 -2.028 -10.565 -1.111 1.00 0.00 N ATOM 263 CA PRO A 17 -3.410 -11.060 -1.197 1.00 0.00 C ATOM 264 C PRO A 17 -4.355 -10.048 -0.544 1.00 0.00 C ATOM 265 O PRO A 17 -4.319 -9.839 0.652 1.00 0.00 O ATOM 266 CB PRO A 17 -3.367 -12.363 -0.411 1.00 0.00 C ATOM 267 CG PRO A 17 -2.215 -12.227 0.537 1.00 0.00 C ATOM 268 CD PRO A 17 -1.359 -11.061 0.091 1.00 0.00 C ATOM 0 HA PRO A 17 -3.767 -11.204 -2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.300 -12.526 0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.229 -13.216 -1.075 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.577 -12.064 1.552 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.627 -13.145 0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.301 -10.292 0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.337 -11.375 -0.123 1.00 0.00 H new ATOM 276 N GLU A 18 -5.188 -9.406 -1.322 1.00 0.00 N ATOM 277 CA GLU A 18 -6.130 -8.392 -0.754 1.00 0.00 C ATOM 278 C GLU A 18 -6.814 -8.922 0.514 1.00 0.00 C ATOM 279 O GLU A 18 -7.220 -8.164 1.372 1.00 0.00 O ATOM 280 CB GLU A 18 -7.163 -8.152 -1.856 1.00 0.00 C ATOM 281 CG GLU A 18 -8.100 -7.017 -1.438 1.00 0.00 C ATOM 282 CD GLU A 18 -9.382 -7.080 -2.269 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.335 -6.696 -3.427 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.392 -7.510 -1.735 1.00 0.00 O ATOM 0 H GLU A 18 -5.257 -9.540 -2.331 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.611 -7.478 -0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.662 -7.899 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.735 -9.062 -2.038 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.337 -7.099 -0.377 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.609 -6.055 -1.581 1.00 0.00 H new ATOM 291 N ASN A 19 -6.938 -10.215 0.641 1.00 0.00 N ATOM 292 CA ASN A 19 -7.590 -10.781 1.858 1.00 0.00 C ATOM 293 C ASN A 19 -6.707 -10.552 3.095 1.00 0.00 C ATOM 294 O ASN A 19 -7.122 -10.781 4.213 1.00 0.00 O ATOM 295 CB ASN A 19 -7.731 -12.275 1.567 1.00 0.00 C ATOM 296 CG ASN A 19 -8.519 -12.469 0.268 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.702 -12.194 0.213 1.00 0.00 O ATOM 298 ND2 ASN A 19 -7.909 -12.937 -0.789 1.00 0.00 N ATOM 0 H ASN A 19 -6.618 -10.902 -0.042 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.551 -10.312 2.068 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.746 -12.734 1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.242 -12.771 2.392 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.425 -13.071 -1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.917 -13.168 -0.745 1.00 0.00 H new ATOM 305 N ARG A 20 -5.490 -10.108 2.902 1.00 0.00 N ATOM 306 CA ARG A 20 -4.584 -9.871 4.059 1.00 0.00 C ATOM 307 C ARG A 20 -4.254 -8.383 4.179 1.00 0.00 C ATOM 308 O ARG A 20 -4.114 -7.848 5.261 1.00 0.00 O ATOM 309 CB ARG A 20 -3.324 -10.663 3.722 1.00 0.00 C ATOM 310 CG ARG A 20 -3.565 -12.143 4.005 1.00 0.00 C ATOM 311 CD ARG A 20 -2.365 -12.723 4.756 1.00 0.00 C ATOM 312 NE ARG A 20 -2.630 -14.187 4.830 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.031 -14.915 5.734 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.986 -14.509 6.973 1.00 0.00 N ATOM 315 NH2 ARG A 20 -1.479 -16.047 5.397 1.00 0.00 N ATOM 0 H ARG A 20 -5.087 -9.900 1.988 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.030 -10.175 5.006 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.061 -10.520 2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.484 -10.300 4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.472 -12.268 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.717 -12.682 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.433 -12.516 4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.273 -12.287 5.751 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.280 -14.621 4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.419 -13.623 7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.518 -15.077 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.515 -16.363 4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.011 -16.616 6.102 1.00 0.00 H new ATOM 329 N VAL A 21 -4.119 -7.716 3.068 1.00 0.00 N ATOM 330 CA VAL A 21 -3.785 -6.260 3.101 1.00 0.00 C ATOM 331 C VAL A 21 -4.969 -5.451 3.635 1.00 0.00 C ATOM 332 O VAL A 21 -6.112 -5.842 3.500 1.00 0.00 O ATOM 333 CB VAL A 21 -3.505 -5.878 1.647 1.00 0.00 C ATOM 334 CG1 VAL A 21 -2.986 -4.440 1.597 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.455 -6.824 1.054 1.00 0.00 C ATOM 0 H VAL A 21 -4.225 -8.114 2.135 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.935 -6.055 3.752 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.424 -5.958 1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.784 -4.162 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.736 -3.768 2.014 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.067 -4.364 2.179 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.260 -6.547 0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.532 -6.750 1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.825 -7.848 1.092 1.00 0.00 H new ATOM 345 N VAL A 22 -4.706 -4.322 4.241 1.00 0.00 N ATOM 346 CA VAL A 22 -5.815 -3.493 4.779 1.00 0.00 C ATOM 347 C VAL A 22 -5.715 -2.055 4.276 1.00 0.00 C ATOM 348 O VAL A 22 -6.709 -1.414 4.002 1.00 0.00 O ATOM 349 CB VAL A 22 -5.643 -3.514 6.298 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.022 -4.885 6.839 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.191 -3.203 6.681 1.00 0.00 C ATOM 0 H VAL A 22 -3.770 -3.942 4.384 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.783 -3.881 4.463 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.294 -2.753 6.730 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.898 -4.896 7.922 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.061 -5.100 6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.378 -5.643 6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.089 -3.223 7.766 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.531 -3.950 6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.920 -2.215 6.309 1.00 0.00 H new ATOM 361 N SER A 23 -4.527 -1.533 4.175 1.00 0.00 N ATOM 362 CA SER A 23 -4.381 -0.127 3.716 1.00 0.00 C ATOM 363 C SER A 23 -2.912 0.192 3.440 1.00 0.00 C ATOM 364 O SER A 23 -2.019 -0.331 4.076 1.00 0.00 O ATOM 365 CB SER A 23 -4.900 0.699 4.885 1.00 0.00 C ATOM 366 OG SER A 23 -4.614 2.072 4.661 1.00 0.00 O ATOM 0 H SER A 23 -3.655 -2.016 4.389 1.00 0.00 H new ATOM 0 HA SER A 23 -4.920 0.074 2.790 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.975 0.554 4.997 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.435 0.367 5.813 1.00 0.00 H new ATOM 0 HG SER A 23 -4.950 2.603 5.413 1.00 0.00 H new ATOM 372 N TYR A 24 -2.656 1.025 2.471 1.00 0.00 N ATOM 373 CA TYR A 24 -1.248 1.352 2.127 1.00 0.00 C ATOM 374 C TYR A 24 -0.731 2.614 2.824 1.00 0.00 C ATOM 375 O TYR A 24 -1.333 3.146 3.735 1.00 0.00 O ATOM 376 CB TYR A 24 -1.262 1.540 0.605 1.00 0.00 C ATOM 377 CG TYR A 24 -1.952 2.846 0.186 1.00 0.00 C ATOM 378 CD1 TYR A 24 -2.767 3.581 1.072 1.00 0.00 C ATOM 379 CD2 TYR A 24 -1.761 3.322 -1.119 1.00 0.00 C ATOM 380 CE1 TYR A 24 -3.375 4.768 0.649 1.00 0.00 C ATOM 381 CE2 TYR A 24 -2.372 4.510 -1.537 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.178 5.231 -0.654 1.00 0.00 C ATOM 383 OH TYR A 24 -3.779 6.403 -1.069 1.00 0.00 O ATOM 0 H TYR A 24 -3.362 1.493 1.903 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.575 0.562 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.238 1.536 0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.774 0.696 0.142 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.922 3.226 2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.138 2.768 -1.806 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.998 5.327 1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.220 4.869 -2.544 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.538 6.582 -2.002 1.00 0.00 H new ATOM 393 N GLN A 25 0.390 3.084 2.362 1.00 0.00 N ATOM 394 CA GLN A 25 1.021 4.308 2.916 1.00 0.00 C ATOM 395 C GLN A 25 1.907 4.894 1.819 1.00 0.00 C ATOM 396 O GLN A 25 3.029 4.473 1.625 1.00 0.00 O ATOM 397 CB GLN A 25 1.854 3.825 4.105 1.00 0.00 C ATOM 398 CG GLN A 25 0.968 3.749 5.351 1.00 0.00 C ATOM 399 CD GLN A 25 1.835 3.499 6.586 1.00 0.00 C ATOM 400 OE1 GLN A 25 2.729 2.677 6.561 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.604 4.178 7.676 1.00 0.00 N ATOM 0 H GLN A 25 0.911 2.655 1.598 1.00 0.00 H new ATOM 0 HA GLN A 25 0.313 5.073 3.234 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.282 2.846 3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.688 4.505 4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.409 4.678 5.469 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.236 2.949 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.853 4.868 7.697 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.174 4.018 8.507 1.00 0.00 H new ATOM 410 N LEU A 26 1.393 5.822 1.060 1.00 0.00 N ATOM 411 CA LEU A 26 2.192 6.384 -0.064 1.00 0.00 C ATOM 412 C LEU A 26 3.385 7.194 0.432 1.00 0.00 C ATOM 413 O LEU A 26 3.294 7.975 1.357 1.00 0.00 O ATOM 414 CB LEU A 26 1.225 7.278 -0.845 1.00 0.00 C ATOM 415 CG LEU A 26 0.662 6.510 -2.047 1.00 0.00 C ATOM 416 CD1 LEU A 26 -0.243 7.431 -2.866 1.00 0.00 C ATOM 417 CD2 LEU A 26 1.813 6.016 -2.930 1.00 0.00 C ATOM 0 H LEU A 26 0.458 6.214 1.169 1.00 0.00 H new ATOM 0 HA LEU A 26 2.609 5.587 -0.680 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.412 7.603 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.740 8.176 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 26 0.087 5.656 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.642 6.884 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.066 7.781 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.333 8.286 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.409 5.471 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.391 6.869 -3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.459 5.356 -2.351 1.00 0.00 H new ATOM 429 N SER A 27 4.508 7.011 -0.208 1.00 0.00 N ATOM 430 CA SER A 27 5.731 7.761 0.177 1.00 0.00 C ATOM 431 C SER A 27 6.298 8.478 -1.053 1.00 0.00 C ATOM 432 O SER A 27 5.581 8.802 -1.978 1.00 0.00 O ATOM 433 CB SER A 27 6.706 6.698 0.683 1.00 0.00 C ATOM 434 OG SER A 27 7.956 7.307 0.982 1.00 0.00 O ATOM 0 H SER A 27 4.628 6.366 -0.989 1.00 0.00 H new ATOM 0 HA SER A 27 5.540 8.521 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.303 6.213 1.572 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.838 5.922 -0.071 1.00 0.00 H new ATOM 0 HG SER A 27 8.582 6.627 1.308 1.00 0.00 H new ATOM 561 N GLY A 36 7.905 4.529 -4.214 1.00 0.00 N ATOM 562 CA GLY A 36 6.918 3.421 -4.338 1.00 0.00 C ATOM 563 C GLY A 36 5.857 3.561 -3.247 1.00 0.00 C ATOM 564 O GLY A 36 5.772 4.578 -2.585 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.449 3.445 -5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.422 2.459 -4.249 1.00 0.00 H new ATOM 568 N VAL A 37 5.042 2.557 -3.045 1.00 0.00 N ATOM 569 CA VAL A 37 3.998 2.664 -1.991 1.00 0.00 C ATOM 570 C VAL A 37 4.289 1.680 -0.857 1.00 0.00 C ATOM 571 O VAL A 37 5.134 0.817 -0.976 1.00 0.00 O ATOM 572 CB VAL A 37 2.692 2.291 -2.682 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.537 2.512 -1.714 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.488 3.170 -3.916 1.00 0.00 C ATOM 0 H VAL A 37 5.056 1.677 -3.561 1.00 0.00 H new ATOM 0 HA VAL A 37 3.961 3.662 -1.554 1.00 0.00 H new ATOM 0 HB VAL A 37 2.730 1.245 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.598 2.247 -2.201 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.677 1.887 -0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.508 3.560 -1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.553 2.898 -4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.449 4.217 -3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.316 3.022 -4.609 1.00 0.00 H new ATOM 584 N ILE A 38 3.592 1.799 0.239 1.00 0.00 N ATOM 585 CA ILE A 38 3.825 0.863 1.373 1.00 0.00 C ATOM 586 C ILE A 38 2.498 0.213 1.775 1.00 0.00 C ATOM 587 O ILE A 38 1.537 0.887 2.080 1.00 0.00 O ATOM 588 CB ILE A 38 4.381 1.739 2.500 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.805 2.177 2.141 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.412 0.943 3.810 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.764 3.504 1.377 1.00 0.00 C ATOM 0 H ILE A 38 2.872 2.504 0.398 1.00 0.00 H new ATOM 0 HA ILE A 38 4.513 0.054 1.127 1.00 0.00 H new ATOM 0 HB ILE A 38 3.744 2.614 2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.401 2.287 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.288 1.412 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.808 1.571 4.608 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.401 0.625 4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.048 0.066 3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.779 3.810 1.125 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.185 3.379 0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.299 4.268 2.000 1.00 0.00 H new ATOM 603 N PHE A 39 2.426 -1.089 1.770 1.00 0.00 N ATOM 604 CA PHE A 39 1.147 -1.755 2.144 1.00 0.00 C ATOM 605 C PHE A 39 1.292 -2.511 3.465 1.00 0.00 C ATOM 606 O PHE A 39 2.331 -3.062 3.771 1.00 0.00 O ATOM 607 CB PHE A 39 0.849 -2.711 0.997 1.00 0.00 C ATOM 608 CG PHE A 39 0.180 -1.935 -0.109 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.939 -1.097 -0.932 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.201 -2.045 -0.304 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.317 -0.367 -1.952 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.823 -1.318 -1.323 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.066 -0.478 -2.147 1.00 0.00 C ATOM 0 H PHE A 39 3.191 -1.717 1.525 1.00 0.00 H new ATOM 0 HA PHE A 39 0.341 -1.037 2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.770 -3.168 0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.203 -3.521 1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.005 -1.013 -0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.786 -2.692 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.902 0.281 -2.588 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.889 -1.405 -1.474 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.548 0.085 -2.933 1.00 0.00 H new ATOM 623 N THR A 40 0.250 -2.536 4.249 1.00 0.00 N ATOM 624 CA THR A 40 0.310 -3.246 5.552 1.00 0.00 C ATOM 625 C THR A 40 -0.693 -4.404 5.569 1.00 0.00 C ATOM 626 O THR A 40 -1.762 -4.322 4.998 1.00 0.00 O ATOM 627 CB THR A 40 -0.074 -2.192 6.597 1.00 0.00 C ATOM 628 OG1 THR A 40 0.981 -1.250 6.726 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.326 -2.865 7.952 1.00 0.00 C ATOM 0 H THR A 40 -0.644 -2.092 4.040 1.00 0.00 H new ATOM 0 HA THR A 40 1.294 -3.673 5.744 1.00 0.00 H new ATOM 0 HB THR A 40 -0.983 -1.684 6.276 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.737 -0.574 7.392 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.598 -2.109 8.689 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.138 -3.586 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.579 -3.379 8.277 1.00 0.00 H new ATOM 637 N THR A 41 -0.356 -5.472 6.232 1.00 0.00 N ATOM 638 CA THR A 41 -1.289 -6.627 6.303 1.00 0.00 C ATOM 639 C THR A 41 -2.216 -6.475 7.511 1.00 0.00 C ATOM 640 O THR A 41 -1.980 -5.664 8.386 1.00 0.00 O ATOM 641 CB THR A 41 -0.398 -7.861 6.465 1.00 0.00 C ATOM 642 OG1 THR A 41 0.857 -7.633 5.840 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.076 -9.072 5.824 1.00 0.00 C ATOM 0 H THR A 41 0.526 -5.595 6.728 1.00 0.00 H new ATOM 0 HA THR A 41 -1.920 -6.700 5.417 1.00 0.00 H new ATOM 0 HB THR A 41 -0.242 -8.053 7.527 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.329 -8.485 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.440 -9.949 5.941 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.035 -9.252 6.310 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.238 -8.879 4.763 1.00 0.00 H new ATOM 651 N LYS A 42 -3.266 -7.246 7.572 1.00 0.00 N ATOM 652 CA LYS A 42 -4.200 -7.139 8.729 1.00 0.00 C ATOM 653 C LYS A 42 -3.563 -7.745 9.985 1.00 0.00 C ATOM 654 O LYS A 42 -3.979 -7.474 11.093 1.00 0.00 O ATOM 655 CB LYS A 42 -5.443 -7.929 8.315 1.00 0.00 C ATOM 656 CG LYS A 42 -5.076 -9.401 8.118 1.00 0.00 C ATOM 657 CD LYS A 42 -5.995 -10.275 8.972 1.00 0.00 C ATOM 658 CE LYS A 42 -5.285 -10.648 10.274 1.00 0.00 C ATOM 659 NZ LYS A 42 -6.125 -11.719 10.878 1.00 0.00 N ATOM 0 H LYS A 42 -3.518 -7.944 6.873 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.442 -6.103 8.969 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.216 -7.836 9.078 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.855 -7.520 7.392 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.172 -9.673 7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.036 -9.568 8.397 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.920 -9.742 9.191 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.268 -11.177 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.272 -11.001 10.084 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.203 -9.788 10.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.701 -12.027 11.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.082 -11.352 11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.179 -12.527 10.226 1.00 0.00 H new ATOM 673 N LYS A 43 -2.555 -8.560 9.822 1.00 0.00 N ATOM 674 CA LYS A 43 -1.898 -9.176 11.011 1.00 0.00 C ATOM 675 C LYS A 43 -0.989 -8.154 11.697 1.00 0.00 C ATOM 676 O LYS A 43 -0.664 -8.280 12.861 1.00 0.00 O ATOM 677 CB LYS A 43 -1.073 -10.337 10.457 1.00 0.00 C ATOM 678 CG LYS A 43 -1.305 -11.583 11.316 1.00 0.00 C ATOM 679 CD LYS A 43 -0.742 -12.811 10.598 1.00 0.00 C ATOM 680 CE LYS A 43 -0.196 -13.799 11.630 1.00 0.00 C ATOM 681 NZ LYS A 43 -0.265 -15.129 10.961 1.00 0.00 N ATOM 0 H LYS A 43 -2.159 -8.825 8.920 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.622 -9.511 11.754 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.355 -10.537 9.423 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.015 -10.076 10.454 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.823 -11.463 12.286 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.371 -11.715 11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.521 -13.285 10.001 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.049 -12.513 9.910 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.827 -13.551 11.912 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.790 -13.785 12.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.093 -15.861 11.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.252 -15.341 10.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.316 -15.114 10.098 1.00 0.00 H new ATOM 695 N GLY A 44 -0.577 -7.139 10.986 1.00 0.00 N ATOM 696 CA GLY A 44 0.308 -6.111 11.599 1.00 0.00 C ATOM 697 C GLY A 44 1.617 -5.997 10.806 1.00 0.00 C ATOM 698 O GLY A 44 2.531 -5.306 11.209 1.00 0.00 O ATOM 0 H GLY A 44 -0.816 -6.979 10.007 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.200 -5.147 11.616 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.523 -6.377 12.634 1.00 0.00 H new ATOM 702 N GLN A 45 1.719 -6.662 9.686 1.00 0.00 N ATOM 703 CA GLN A 45 2.975 -6.576 8.884 1.00 0.00 C ATOM 704 C GLN A 45 3.026 -5.246 8.120 1.00 0.00 C ATOM 705 O GLN A 45 2.085 -4.480 8.126 1.00 0.00 O ATOM 706 CB GLN A 45 2.905 -7.755 7.910 1.00 0.00 C ATOM 707 CG GLN A 45 3.714 -8.929 8.466 1.00 0.00 C ATOM 708 CD GLN A 45 3.627 -10.114 7.503 1.00 0.00 C ATOM 709 OE1 GLN A 45 2.563 -10.437 7.012 1.00 0.00 O ATOM 710 NE2 GLN A 45 4.709 -10.780 7.206 1.00 0.00 N ATOM 0 H GLN A 45 0.991 -7.258 9.293 1.00 0.00 H new ATOM 0 HA GLN A 45 3.868 -6.617 9.508 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.868 -8.054 7.759 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.296 -7.459 6.937 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.754 -8.634 8.603 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.332 -9.215 9.446 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.603 -10.510 7.617 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.661 -11.570 6.563 1.00 0.00 H new ATOM 719 N GLN A 46 4.121 -4.971 7.461 1.00 0.00 N ATOM 720 CA GLN A 46 4.240 -3.696 6.692 1.00 0.00 C ATOM 721 C GLN A 46 5.262 -3.868 5.565 1.00 0.00 C ATOM 722 O GLN A 46 6.455 -3.837 5.785 1.00 0.00 O ATOM 723 CB GLN A 46 4.731 -2.658 7.704 1.00 0.00 C ATOM 724 CG GLN A 46 3.608 -2.324 8.687 1.00 0.00 C ATOM 725 CD GLN A 46 4.016 -1.118 9.537 1.00 0.00 C ATOM 726 OE1 GLN A 46 3.903 -1.146 10.747 1.00 0.00 O ATOM 727 NE2 GLN A 46 4.490 -0.053 8.951 1.00 0.00 N ATOM 0 H GLN A 46 4.941 -5.576 7.422 1.00 0.00 H new ATOM 0 HA GLN A 46 3.297 -3.397 6.235 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.597 -3.043 8.243 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.054 -1.755 7.186 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.688 -2.106 8.144 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.404 -3.182 9.328 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.585 -0.029 7.936 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.766 0.756 9.508 1.00 0.00 H new ATOM 736 N SER A 47 4.803 -4.059 4.359 1.00 0.00 N ATOM 737 CA SER A 47 5.750 -4.246 3.221 1.00 0.00 C ATOM 738 C SER A 47 5.685 -3.057 2.254 1.00 0.00 C ATOM 739 O SER A 47 4.822 -2.207 2.353 1.00 0.00 O ATOM 740 CB SER A 47 5.279 -5.523 2.530 1.00 0.00 C ATOM 741 OG SER A 47 5.383 -6.613 3.437 1.00 0.00 O ATOM 0 H SER A 47 3.814 -4.094 4.111 1.00 0.00 H new ATOM 0 HA SER A 47 6.785 -4.313 3.557 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.248 -5.410 2.196 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.883 -5.714 1.643 1.00 0.00 H new ATOM 0 HG SER A 47 5.080 -7.435 2.997 1.00 0.00 H new ATOM 747 N CYS A 48 6.596 -2.997 1.319 1.00 0.00 N ATOM 748 CA CYS A 48 6.598 -1.869 0.340 1.00 0.00 C ATOM 749 C CYS A 48 5.969 -2.318 -0.983 1.00 0.00 C ATOM 750 O CYS A 48 6.415 -3.261 -1.600 1.00 0.00 O ATOM 751 CB CYS A 48 8.076 -1.527 0.136 1.00 0.00 C ATOM 752 SG CYS A 48 8.321 0.253 0.341 1.00 0.00 S ATOM 0 H CYS A 48 7.341 -3.682 1.190 1.00 0.00 H new ATOM 0 HA CYS A 48 6.023 -1.013 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.688 -2.074 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.397 -1.836 -0.859 1.00 0.00 H new ATOM 0 HG CYS A 48 9.577 0.541 0.169 1.00 0.00 H new ATOM 757 N GLY A 49 4.941 -1.647 -1.428 1.00 0.00 N ATOM 758 CA GLY A 49 4.301 -2.046 -2.708 1.00 0.00 C ATOM 759 C GLY A 49 4.823 -1.168 -3.836 1.00 0.00 C ATOM 760 O GLY A 49 5.001 0.024 -3.684 1.00 0.00 O ATOM 0 H GLY A 49 4.520 -0.844 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.513 -3.094 -2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.218 -1.950 -2.630 1.00 0.00 H new ATOM 764 N ASP A 50 5.067 -1.755 -4.967 1.00 0.00 N ATOM 765 CA ASP A 50 5.576 -0.965 -6.121 1.00 0.00 C ATOM 766 C ASP A 50 4.393 -0.450 -6.959 1.00 0.00 C ATOM 767 O ASP A 50 3.484 -1.197 -7.258 1.00 0.00 O ATOM 768 CB ASP A 50 6.444 -1.943 -6.917 1.00 0.00 C ATOM 769 CG ASP A 50 5.573 -3.066 -7.482 1.00 0.00 C ATOM 770 OD1 ASP A 50 4.935 -3.745 -6.695 1.00 0.00 O ATOM 771 OD2 ASP A 50 5.561 -3.225 -8.691 1.00 0.00 O ATOM 0 H ASP A 50 4.937 -2.751 -5.146 1.00 0.00 H new ATOM 0 HA ASP A 50 6.147 -0.088 -5.817 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.949 -1.418 -7.728 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.220 -2.360 -6.275 1.00 0.00 H new ATOM 776 N PRO A 51 4.435 0.816 -7.300 1.00 0.00 N ATOM 777 CA PRO A 51 3.338 1.425 -8.097 1.00 0.00 C ATOM 778 C PRO A 51 3.312 0.845 -9.510 1.00 0.00 C ATOM 779 O PRO A 51 2.292 0.840 -10.171 1.00 0.00 O ATOM 780 CB PRO A 51 3.687 2.914 -8.111 1.00 0.00 C ATOM 781 CG PRO A 51 5.162 2.963 -7.876 1.00 0.00 C ATOM 782 CD PRO A 51 5.489 1.790 -6.990 1.00 0.00 C ATOM 0 HA PRO A 51 2.348 1.233 -7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.423 3.373 -9.064 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.145 3.455 -7.335 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.708 2.903 -8.818 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.449 3.901 -7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.480 1.390 -7.205 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.479 2.069 -5.936 1.00 0.00 H new ATOM 790 N LYS A 52 4.421 0.341 -9.977 1.00 0.00 N ATOM 791 CA LYS A 52 4.443 -0.254 -11.343 1.00 0.00 C ATOM 792 C LYS A 52 3.578 -1.519 -11.373 1.00 0.00 C ATOM 793 O LYS A 52 3.167 -1.976 -12.421 1.00 0.00 O ATOM 794 CB LYS A 52 5.911 -0.592 -11.605 1.00 0.00 C ATOM 795 CG LYS A 52 6.631 0.645 -12.143 1.00 0.00 C ATOM 796 CD LYS A 52 8.082 0.645 -11.656 1.00 0.00 C ATOM 797 CE LYS A 52 8.116 0.899 -10.147 1.00 0.00 C ATOM 798 NZ LYS A 52 9.271 0.101 -9.652 1.00 0.00 N ATOM 0 H LYS A 52 5.309 0.315 -9.475 1.00 0.00 H new ATOM 0 HA LYS A 52 4.045 0.421 -12.101 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.387 -0.931 -10.685 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.985 -1.409 -12.322 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.602 0.650 -13.233 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.124 1.549 -11.806 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.553 -0.311 -11.885 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.651 1.414 -12.178 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.245 1.959 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.186 0.585 -9.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.361 0.222 -8.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.117 -0.904 -9.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.143 0.427 -10.117 1.00 0.00 H new ATOM 812 N GLN A 53 3.293 -2.084 -10.227 1.00 0.00 N ATOM 813 CA GLN A 53 2.453 -3.315 -10.189 1.00 0.00 C ATOM 814 C GLN A 53 0.967 -2.942 -10.218 1.00 0.00 C ATOM 815 O GLN A 53 0.595 -1.811 -9.974 1.00 0.00 O ATOM 816 CB GLN A 53 2.807 -4.000 -8.873 1.00 0.00 C ATOM 817 CG GLN A 53 3.772 -5.158 -9.144 1.00 0.00 C ATOM 818 CD GLN A 53 2.978 -6.400 -9.550 1.00 0.00 C ATOM 819 OE1 GLN A 53 1.913 -6.293 -10.125 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.454 -7.584 -9.276 1.00 0.00 N ATOM 0 H GLN A 53 3.606 -1.745 -9.318 1.00 0.00 H new ATOM 0 HA GLN A 53 2.635 -3.964 -11.046 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.264 -3.284 -8.189 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.903 -4.371 -8.389 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.471 -4.885 -9.935 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.365 -5.367 -8.253 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.348 -7.675 -8.793 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.932 -8.418 -9.545 1.00 0.00 H new ATOM 829 N GLU A 54 0.116 -3.884 -10.524 1.00 0.00 N ATOM 830 CA GLU A 54 -1.343 -3.581 -10.585 1.00 0.00 C ATOM 831 C GLU A 54 -2.036 -3.832 -9.239 1.00 0.00 C ATOM 832 O GLU A 54 -3.162 -3.418 -9.045 1.00 0.00 O ATOM 833 CB GLU A 54 -1.897 -4.530 -11.648 1.00 0.00 C ATOM 834 CG GLU A 54 -3.258 -4.020 -12.128 1.00 0.00 C ATOM 835 CD GLU A 54 -3.084 -3.261 -13.447 1.00 0.00 C ATOM 836 OE1 GLU A 54 -2.329 -2.303 -13.460 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.711 -3.650 -14.417 1.00 0.00 O ATOM 0 H GLU A 54 0.368 -4.850 -10.734 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.518 -2.531 -10.822 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.205 -4.597 -12.487 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.997 -5.535 -11.237 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.944 -4.856 -12.265 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.699 -3.366 -11.376 1.00 0.00 H new ATOM 844 N TRP A 55 -1.399 -4.495 -8.303 1.00 0.00 N ATOM 845 CA TRP A 55 -2.083 -4.732 -7.001 1.00 0.00 C ATOM 846 C TRP A 55 -2.001 -3.476 -6.141 1.00 0.00 C ATOM 847 O TRP A 55 -2.901 -3.196 -5.371 1.00 0.00 O ATOM 848 CB TRP A 55 -1.402 -5.950 -6.370 1.00 0.00 C ATOM 849 CG TRP A 55 0.016 -5.669 -6.012 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.087 -5.950 -6.788 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.540 -5.102 -4.782 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.234 -5.580 -6.110 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.947 -5.055 -4.874 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.063 -4.622 -3.609 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.729 -4.559 -3.844 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.724 -4.118 -2.565 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.120 -4.088 -2.679 1.00 0.00 C ATOM 0 H TRP A 55 -0.455 -4.874 -8.384 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.147 -4.941 -7.115 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.950 -6.250 -5.477 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.442 -6.789 -7.065 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.052 -6.390 -7.774 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.178 -5.684 -6.482 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.138 -4.641 -3.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.804 -4.537 -3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.251 -3.750 -1.666 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.722 -3.702 -1.870 1.00 0.00 H new ATOM 868 N VAL A 56 -0.984 -2.667 -6.308 1.00 0.00 N ATOM 869 CA VAL A 56 -0.956 -1.399 -5.533 1.00 0.00 C ATOM 870 C VAL A 56 -2.019 -0.501 -6.148 1.00 0.00 C ATOM 871 O VAL A 56 -2.895 -0.006 -5.484 1.00 0.00 O ATOM 872 CB VAL A 56 0.430 -0.773 -5.712 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.449 0.592 -5.013 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.490 -1.670 -5.080 1.00 0.00 C ATOM 0 H VAL A 56 -0.193 -2.827 -6.932 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.147 -1.548 -4.470 1.00 0.00 H new ATOM 0 HB VAL A 56 0.643 -0.658 -6.775 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.431 1.049 -5.133 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.308 1.238 -5.456 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.237 0.460 -3.952 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.474 -1.219 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.282 -1.785 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.473 -2.648 -5.561 1.00 0.00 H new ATOM 884 N GLN A 57 -1.963 -0.330 -7.443 1.00 0.00 N ATOM 885 CA GLN A 57 -2.988 0.497 -8.136 1.00 0.00 C ATOM 886 C GLN A 57 -4.373 -0.087 -7.859 1.00 0.00 C ATOM 887 O GLN A 57 -5.283 0.606 -7.453 1.00 0.00 O ATOM 888 CB GLN A 57 -2.641 0.381 -9.623 1.00 0.00 C ATOM 889 CG GLN A 57 -2.711 1.763 -10.274 1.00 0.00 C ATOM 890 CD GLN A 57 -3.316 1.642 -11.673 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.228 0.605 -12.301 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.936 2.667 -12.194 1.00 0.00 N ATOM 0 H GLN A 57 -1.248 -0.730 -8.050 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.997 1.535 -7.804 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.642 -0.038 -9.742 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.334 -0.300 -10.117 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.315 2.434 -9.663 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.714 2.198 -10.335 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.011 3.538 -11.669 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -4.345 2.596 -13.126 1.00 0.00 H new ATOM 901 N ARG A 58 -4.533 -1.370 -8.062 1.00 0.00 N ATOM 902 CA ARG A 58 -5.852 -2.013 -7.794 1.00 0.00 C ATOM 903 C ARG A 58 -6.277 -1.710 -6.355 1.00 0.00 C ATOM 904 O ARG A 58 -7.335 -1.168 -6.110 1.00 0.00 O ATOM 905 CB ARG A 58 -5.607 -3.509 -7.991 1.00 0.00 C ATOM 906 CG ARG A 58 -6.840 -4.300 -7.552 1.00 0.00 C ATOM 907 CD ARG A 58 -6.592 -5.794 -7.774 1.00 0.00 C ATOM 908 NE ARG A 58 -7.003 -6.044 -9.183 1.00 0.00 N ATOM 909 CZ ARG A 58 -6.879 -7.239 -9.694 1.00 0.00 C ATOM 910 NH1 ARG A 58 -7.750 -8.167 -9.402 1.00 0.00 N ATOM 911 NH2 ARG A 58 -5.887 -7.505 -10.498 1.00 0.00 N ATOM 0 H ARG A 58 -3.806 -1.999 -8.402 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.646 -1.651 -8.448 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.385 -3.715 -9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.738 -3.823 -7.413 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.053 -4.108 -6.500 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.713 -3.977 -8.119 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.544 -6.048 -7.617 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.174 -6.399 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.381 -5.283 -9.748 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -8.527 -7.958 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.654 -9.101 -9.801 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.208 -6.779 -10.728 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.790 -8.439 -10.897 1.00 0.00 H new ATOM 925 N TYR A 59 -5.448 -2.038 -5.401 1.00 0.00 N ATOM 926 CA TYR A 59 -5.799 -1.744 -3.982 1.00 0.00 C ATOM 927 C TYR A 59 -6.042 -0.241 -3.846 1.00 0.00 C ATOM 928 O TYR A 59 -7.000 0.206 -3.249 1.00 0.00 O ATOM 929 CB TYR A 59 -4.561 -2.145 -3.171 1.00 0.00 C ATOM 930 CG TYR A 59 -4.390 -3.655 -3.085 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.101 -4.528 -3.929 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.500 -4.180 -2.137 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.916 -5.913 -3.815 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.320 -5.563 -2.027 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.029 -6.426 -2.864 1.00 0.00 C ATOM 936 OH TYR A 59 -3.861 -7.788 -2.750 1.00 0.00 O ATOM 0 H TYR A 59 -4.547 -2.495 -5.542 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.690 -2.273 -3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.673 -1.707 -3.627 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.639 -1.733 -2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.787 -4.132 -4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.951 -3.513 -1.489 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.460 -6.585 -4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.633 -5.962 -1.295 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.963 -8.034 -3.055 1.00 0.00 H new ATOM 946 N MET A 60 -5.162 0.527 -4.416 1.00 0.00 N ATOM 947 CA MET A 60 -5.280 2.012 -4.371 1.00 0.00 C ATOM 948 C MET A 60 -6.548 2.460 -5.096 1.00 0.00 C ATOM 949 O MET A 60 -7.073 3.527 -4.848 1.00 0.00 O ATOM 950 CB MET A 60 -4.034 2.498 -5.098 1.00 0.00 C ATOM 951 CG MET A 60 -2.844 2.417 -4.136 1.00 0.00 C ATOM 952 SD MET A 60 -1.409 3.195 -4.897 1.00 0.00 S ATOM 953 CE MET A 60 -2.173 4.815 -5.079 1.00 0.00 C ATOM 0 H MET A 60 -4.347 0.183 -4.923 1.00 0.00 H new ATOM 0 HA MET A 60 -5.350 2.408 -3.358 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.849 1.887 -5.981 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.173 3.523 -5.443 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.086 2.914 -3.197 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.624 1.376 -3.898 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.411 5.589 -4.985 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.644 4.887 -6.059 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.926 4.951 -4.303 1.00 0.00 H new ATOM 963 N LYS A 61 -7.053 1.645 -5.981 1.00 0.00 N ATOM 964 CA LYS A 61 -8.294 2.017 -6.710 1.00 0.00 C ATOM 965 C LYS A 61 -9.486 1.942 -5.755 1.00 0.00 C ATOM 966 O LYS A 61 -10.382 2.760 -5.796 1.00 0.00 O ATOM 967 CB LYS A 61 -8.429 0.984 -7.828 1.00 0.00 C ATOM 968 CG LYS A 61 -9.599 1.365 -8.737 1.00 0.00 C ATOM 969 CD LYS A 61 -9.064 1.795 -10.104 1.00 0.00 C ATOM 970 CE LYS A 61 -10.210 1.811 -11.117 1.00 0.00 C ATOM 971 NZ LYS A 61 -9.571 1.492 -12.424 1.00 0.00 N ATOM 0 H LYS A 61 -6.658 0.738 -6.229 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.260 3.031 -7.108 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.506 0.936 -8.406 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.592 -0.007 -7.404 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.276 0.519 -8.850 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.173 2.175 -8.288 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.612 2.784 -10.035 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.283 1.110 -10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.974 1.077 -10.861 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.700 2.784 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.294 1.484 -13.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.853 2.212 -12.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.119 0.557 -12.370 1.00 0.00 H new ATOM 985 N ASN A 62 -9.493 0.969 -4.883 1.00 0.00 N ATOM 986 CA ASN A 62 -10.617 0.849 -3.915 1.00 0.00 C ATOM 987 C ASN A 62 -10.364 1.771 -2.721 1.00 0.00 C ATOM 988 O ASN A 62 -11.280 2.215 -2.058 1.00 0.00 O ATOM 989 CB ASN A 62 -10.612 -0.616 -3.479 1.00 0.00 C ATOM 990 CG ASN A 62 -12.008 -1.005 -2.987 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.789 -0.154 -2.607 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.358 -2.262 -2.977 1.00 0.00 N ATOM 0 H ASN A 62 -8.770 0.255 -4.801 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.576 1.135 -4.346 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.317 -1.254 -4.312 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.879 -0.768 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.286 -2.530 -2.651 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.703 -2.976 -3.296 1.00 0.00 H new