USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 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 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= -0.169 K(o=-0.17,f=-3.1!) 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= -0.0129 K(o=-0.013,f=-1.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 41 THR OG1 : rot -160:sc= -0.814 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.52) USER MOD Single : A 46 GLN : amide:sc= -2.67 K(o=-2.7,f=-5!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 4:sc= 1.22 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.84 K(o=-1.8,f=-6.1!) USER MOD Single : A 57 GLN : amide:sc= -0.411 K(o=-0.41,f=-2.8!) USER MOD Single : A 59 TYR OH : rot 153:sc= 0.402 USER MOD Single : A 60 MET CE :methyl -115:sc= -14! (180deg=-18.9!) USER MOD Single : A 61 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.372) USER MOD Single : A 62 ASN : amide:sc= -0.332 K(o=-0.33,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.875 -4.099 -1.598 1.00 0.00 N ATOM 151 CA PHE A 11 10.535 -4.241 -2.237 1.00 0.00 C ATOM 152 C PHE A 11 9.935 -5.613 -1.924 1.00 0.00 C ATOM 153 O PHE A 11 10.632 -6.603 -1.830 1.00 0.00 O ATOM 154 CB PHE A 11 10.784 -4.101 -3.741 1.00 0.00 C ATOM 155 CG PHE A 11 10.146 -2.831 -4.256 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.867 -2.457 -3.824 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.835 -2.027 -5.173 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.281 -1.282 -4.302 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.248 -0.852 -5.654 1.00 0.00 C ATOM 160 CZ PHE A 11 8.970 -0.479 -5.220 1.00 0.00 C ATOM 0 HA PHE A 11 9.831 -3.494 -1.870 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.855 -4.086 -3.940 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.374 -4.963 -4.267 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.333 -3.078 -3.120 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.820 -2.315 -5.509 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.297 -0.993 -3.964 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.781 -0.232 -6.360 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.516 0.427 -5.593 1.00 0.00 H new ATOM 170 N VAL A 12 8.641 -5.673 -1.774 1.00 0.00 N ATOM 171 CA VAL A 12 7.975 -6.974 -1.478 1.00 0.00 C ATOM 172 C VAL A 12 8.439 -8.048 -2.466 1.00 0.00 C ATOM 173 O VAL A 12 8.613 -7.790 -3.639 1.00 0.00 O ATOM 174 CB VAL A 12 6.477 -6.703 -1.655 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.991 -5.786 -0.531 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.223 -6.027 -3.008 1.00 0.00 C ATOM 0 H VAL A 12 8.012 -4.873 -1.844 1.00 0.00 H new ATOM 0 HA VAL A 12 8.213 -7.337 -0.478 1.00 0.00 H new ATOM 0 HB VAL A 12 5.936 -7.649 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.926 -5.592 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.163 -6.268 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.538 -4.844 -0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.156 -5.838 -3.126 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.766 -5.083 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.567 -6.679 -3.811 1.00 0.00 H new ATOM 186 N SER A 13 8.630 -9.254 -2.004 1.00 0.00 N ATOM 187 CA SER A 13 9.071 -10.334 -2.928 1.00 0.00 C ATOM 188 C SER A 13 8.032 -10.510 -4.038 1.00 0.00 C ATOM 189 O SER A 13 8.323 -11.012 -5.105 1.00 0.00 O ATOM 190 CB SER A 13 9.153 -11.592 -2.066 1.00 0.00 C ATOM 191 OG SER A 13 10.275 -12.366 -2.470 1.00 0.00 O ATOM 0 H SER A 13 8.500 -9.536 -1.032 1.00 0.00 H new ATOM 0 HA SER A 13 10.026 -10.113 -3.405 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.244 -11.321 -1.014 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.238 -12.176 -2.167 1.00 0.00 H new ATOM 0 HG SER A 13 10.331 -13.173 -1.917 1.00 0.00 H new ATOM 197 N LYS A 14 6.820 -10.088 -3.791 1.00 0.00 N ATOM 198 CA LYS A 14 5.757 -10.217 -4.823 1.00 0.00 C ATOM 199 C LYS A 14 4.580 -9.303 -4.472 1.00 0.00 C ATOM 200 O LYS A 14 4.740 -8.294 -3.814 1.00 0.00 O ATOM 201 CB LYS A 14 5.338 -11.690 -4.782 1.00 0.00 C ATOM 202 CG LYS A 14 4.743 -12.019 -3.410 1.00 0.00 C ATOM 203 CD LYS A 14 4.153 -13.431 -3.435 1.00 0.00 C ATOM 204 CE LYS A 14 2.918 -13.488 -2.534 1.00 0.00 C ATOM 205 NZ LYS A 14 3.439 -13.879 -1.195 1.00 0.00 N ATOM 0 H LYS A 14 6.522 -9.658 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 14 6.099 -9.927 -5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.606 -11.892 -5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.199 -12.329 -4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.513 -11.949 -2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.970 -11.295 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.884 -13.706 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.896 -14.153 -3.096 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.412 -12.523 -2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.193 -14.213 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.650 -13.940 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.909 -14.804 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.122 -13.167 -0.867 1.00 0.00 H new ATOM 219 N ARG A 15 3.400 -9.645 -4.906 1.00 0.00 N ATOM 220 CA ARG A 15 2.214 -8.790 -4.599 1.00 0.00 C ATOM 221 C ARG A 15 1.612 -9.189 -3.250 1.00 0.00 C ATOM 222 O ARG A 15 2.297 -9.667 -2.368 1.00 0.00 O ATOM 223 CB ARG A 15 1.215 -9.068 -5.729 1.00 0.00 C ATOM 224 CG ARG A 15 1.911 -8.952 -7.088 1.00 0.00 C ATOM 225 CD ARG A 15 0.858 -8.782 -8.185 1.00 0.00 C ATOM 226 NE ARG A 15 0.502 -10.169 -8.592 1.00 0.00 N ATOM 227 CZ ARG A 15 -0.752 -10.526 -8.664 1.00 0.00 C ATOM 228 NH1 ARG A 15 -1.414 -10.806 -7.574 1.00 0.00 N ATOM 229 NH2 ARG A 15 -1.344 -10.603 -9.824 1.00 0.00 N ATOM 0 H ARG A 15 3.203 -10.478 -5.460 1.00 0.00 H new ATOM 0 HA ARG A 15 2.475 -7.734 -4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.791 -10.066 -5.613 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.387 -8.361 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.593 -8.102 -7.088 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.511 -9.842 -7.279 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.014 -8.243 -7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.252 -8.212 -9.026 1.00 0.00 H new ATOM 0 HE ARG A 15 1.237 -10.840 -8.815 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.952 -10.746 -6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.394 -11.085 -7.630 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.827 -10.384 -10.676 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.324 -10.882 -9.879 1.00 0.00 H new ATOM 243 N ILE A 16 0.332 -8.996 -3.084 1.00 0.00 N ATOM 244 CA ILE A 16 -0.322 -9.364 -1.789 1.00 0.00 C ATOM 245 C ILE A 16 -1.769 -9.794 -2.058 1.00 0.00 C ATOM 246 O ILE A 16 -2.307 -9.498 -3.102 1.00 0.00 O ATOM 247 CB ILE A 16 -0.305 -8.098 -0.897 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.824 -7.130 -1.317 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.096 -8.529 0.557 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.929 -5.964 -0.324 1.00 0.00 C ATOM 0 H ILE A 16 -0.292 -8.600 -3.787 1.00 0.00 H new ATOM 0 HA ILE A 16 0.199 -10.187 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.254 -7.574 -1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.773 -7.665 -1.360 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.628 -6.746 -2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.082 -7.648 1.199 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.910 -9.187 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.852 -9.059 0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.729 -5.292 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.015 -5.419 -0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.147 -6.352 0.671 1.00 0.00 H new ATOM 262 N PRO A 17 -2.362 -10.475 -1.107 1.00 0.00 N ATOM 263 CA PRO A 17 -3.757 -10.920 -1.256 1.00 0.00 C ATOM 264 C PRO A 17 -4.707 -9.847 -0.709 1.00 0.00 C ATOM 265 O PRO A 17 -4.728 -9.569 0.471 1.00 0.00 O ATOM 266 CB PRO A 17 -3.805 -12.194 -0.422 1.00 0.00 C ATOM 267 CG PRO A 17 -2.692 -12.068 0.579 1.00 0.00 C ATOM 268 CD PRO A 17 -1.811 -10.904 0.177 1.00 0.00 C ATOM 0 HA PRO A 17 -4.062 -11.090 -2.289 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.769 -12.300 0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.671 -13.077 -1.047 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.098 -11.908 1.578 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.110 -12.989 0.615 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.846 -10.103 0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.768 -11.206 0.084 1.00 0.00 H new ATOM 276 N GLU A 18 -5.474 -9.229 -1.570 1.00 0.00 N ATOM 277 CA GLU A 18 -6.414 -8.152 -1.123 1.00 0.00 C ATOM 278 C GLU A 18 -7.176 -8.564 0.141 1.00 0.00 C ATOM 279 O GLU A 18 -7.463 -7.745 0.993 1.00 0.00 O ATOM 280 CB GLU A 18 -7.384 -7.963 -2.288 1.00 0.00 C ATOM 281 CG GLU A 18 -8.055 -6.593 -2.169 1.00 0.00 C ATOM 282 CD GLU A 18 -9.532 -6.775 -1.810 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.851 -7.769 -1.181 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.318 -5.915 -2.173 1.00 0.00 O ATOM 0 H GLU A 18 -5.491 -9.424 -2.571 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.879 -7.236 -0.873 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.851 -8.039 -3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.137 -8.751 -2.281 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.555 -5.997 -1.405 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.963 -6.049 -3.109 1.00 0.00 H new ATOM 291 N ASN A 19 -7.508 -9.816 0.273 1.00 0.00 N ATOM 292 CA ASN A 19 -8.252 -10.258 1.488 1.00 0.00 C ATOM 293 C ASN A 19 -7.397 -10.058 2.746 1.00 0.00 C ATOM 294 O ASN A 19 -7.883 -10.142 3.856 1.00 0.00 O ATOM 295 CB ASN A 19 -8.531 -11.744 1.262 1.00 0.00 C ATOM 296 CG ASN A 19 -9.839 -12.130 1.954 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.553 -11.278 2.450 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.188 -13.386 2.011 1.00 0.00 N ATOM 0 H ASN A 19 -7.299 -10.551 -0.403 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.168 -9.686 1.637 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.597 -11.954 0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.709 -12.343 1.655 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.058 -13.653 2.471 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.590 -14.101 1.596 1.00 0.00 H new ATOM 305 N ARG A 20 -6.126 -9.800 2.583 1.00 0.00 N ATOM 306 CA ARG A 20 -5.243 -9.603 3.767 1.00 0.00 C ATOM 307 C ARG A 20 -4.830 -8.135 3.895 1.00 0.00 C ATOM 308 O ARG A 20 -4.696 -7.608 4.983 1.00 0.00 O ATOM 309 CB ARG A 20 -4.024 -10.470 3.473 1.00 0.00 C ATOM 310 CG ARG A 20 -4.391 -11.944 3.636 1.00 0.00 C ATOM 311 CD ARG A 20 -3.197 -12.705 4.218 1.00 0.00 C ATOM 312 NE ARG A 20 -3.794 -13.860 4.948 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.086 -14.937 5.160 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.785 -14.859 5.242 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.678 -16.091 5.289 1.00 0.00 N ATOM 0 H ARG A 20 -5.662 -9.717 1.679 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.736 -9.870 4.702 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.669 -10.283 2.460 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.209 -10.211 4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.255 -12.044 4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.672 -12.369 2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.522 -13.042 3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.615 -12.073 4.888 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.756 -13.809 5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.321 -13.956 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.233 -15.701 5.408 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.694 -16.153 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.125 -16.932 5.455 1.00 0.00 H new ATOM 329 N VAL A 21 -4.614 -7.474 2.794 1.00 0.00 N ATOM 330 CA VAL A 21 -4.194 -6.042 2.849 1.00 0.00 C ATOM 331 C VAL A 21 -5.343 -5.161 3.346 1.00 0.00 C ATOM 332 O VAL A 21 -6.502 -5.465 3.146 1.00 0.00 O ATOM 333 CB VAL A 21 -3.832 -5.675 1.410 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.261 -4.256 1.383 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.789 -6.659 0.876 1.00 0.00 C ATOM 0 H VAL A 21 -4.710 -7.862 1.855 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.360 -5.892 3.535 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.723 -5.723 0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.001 -3.988 0.359 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.006 -3.557 1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.369 -4.211 2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.532 -6.396 -0.150 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.894 -6.614 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.196 -7.670 0.900 1.00 0.00 H new ATOM 345 N VAL A 22 -5.029 -4.069 3.994 1.00 0.00 N ATOM 346 CA VAL A 22 -6.100 -3.171 4.505 1.00 0.00 C ATOM 347 C VAL A 22 -5.881 -1.738 4.024 1.00 0.00 C ATOM 348 O VAL A 22 -6.817 -1.025 3.720 1.00 0.00 O ATOM 349 CB VAL A 22 -5.984 -3.224 6.029 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.464 -4.576 6.532 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.530 -3.008 6.469 1.00 0.00 C ATOM 0 H VAL A 22 -4.076 -3.763 4.190 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.082 -3.485 4.151 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.602 -2.431 6.450 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.380 -4.611 7.618 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.505 -4.723 6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.852 -5.365 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.469 -3.049 7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.900 -3.788 6.040 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.186 -2.033 6.123 1.00 0.00 H new ATOM 361 N SER A 23 -4.657 -1.307 3.975 1.00 0.00 N ATOM 362 CA SER A 23 -4.380 0.088 3.541 1.00 0.00 C ATOM 363 C SER A 23 -2.876 0.292 3.380 1.00 0.00 C ATOM 364 O SER A 23 -2.083 -0.319 4.068 1.00 0.00 O ATOM 365 CB SER A 23 -4.923 0.945 4.677 1.00 0.00 C ATOM 366 OG SER A 23 -4.778 2.320 4.344 1.00 0.00 O ATOM 0 H SER A 23 -3.834 -1.859 4.217 1.00 0.00 H new ATOM 0 HA SER A 23 -4.835 0.337 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.973 0.711 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.388 0.725 5.601 1.00 0.00 H new ATOM 0 HG SER A 23 -5.129 2.872 5.074 1.00 0.00 H new ATOM 372 N TYR A 24 -2.470 1.120 2.459 1.00 0.00 N ATOM 373 CA TYR A 24 -1.018 1.324 2.249 1.00 0.00 C ATOM 374 C TYR A 24 -0.527 2.660 2.820 1.00 0.00 C ATOM 375 O TYR A 24 -1.227 3.362 3.522 1.00 0.00 O ATOM 376 CB TYR A 24 -0.852 1.300 0.729 1.00 0.00 C ATOM 377 CG TYR A 24 -1.490 2.530 0.117 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.755 3.717 0.002 1.00 0.00 C ATOM 379 CD2 TYR A 24 -2.816 2.485 -0.326 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.347 4.855 -0.557 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.409 3.624 -0.883 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.675 4.809 -1.000 1.00 0.00 C ATOM 383 OH TYR A 24 -3.260 5.933 -1.549 1.00 0.00 O ATOM 0 H TYR A 24 -3.081 1.661 1.847 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.431 0.560 2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.206 1.263 0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.311 0.400 0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.269 3.754 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.383 1.570 -0.238 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.780 5.769 -0.647 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.434 3.588 -1.223 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.184 5.729 -1.805 1.00 0.00 H new ATOM 393 N GLN A 25 0.688 2.998 2.489 1.00 0.00 N ATOM 394 CA GLN A 25 1.300 4.268 2.953 1.00 0.00 C ATOM 395 C GLN A 25 2.219 4.770 1.837 1.00 0.00 C ATOM 396 O GLN A 25 3.316 4.281 1.656 1.00 0.00 O ATOM 397 CB GLN A 25 2.099 3.882 4.202 1.00 0.00 C ATOM 398 CG GLN A 25 1.206 3.999 5.439 1.00 0.00 C ATOM 399 CD GLN A 25 1.961 3.468 6.660 1.00 0.00 C ATOM 400 OE1 GLN A 25 3.011 2.873 6.528 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.467 3.658 7.854 1.00 0.00 N ATOM 0 H GLN A 25 1.296 2.429 1.900 1.00 0.00 H new ATOM 0 HA GLN A 25 0.583 5.056 3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.473 2.863 4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.968 4.532 4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.920 5.039 5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.286 3.434 5.292 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.585 4.158 7.967 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.963 3.307 8.673 1.00 0.00 H new ATOM 410 N LEU A 26 1.757 5.705 1.052 1.00 0.00 N ATOM 411 CA LEU A 26 2.584 6.192 -0.091 1.00 0.00 C ATOM 412 C LEU A 26 3.771 7.038 0.367 1.00 0.00 C ATOM 413 O LEU A 26 3.620 8.063 0.997 1.00 0.00 O ATOM 414 CB LEU A 26 1.631 7.026 -0.945 1.00 0.00 C ATOM 415 CG LEU A 26 1.208 6.219 -2.174 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.270 7.061 -3.039 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.449 5.844 -2.989 1.00 0.00 C ATOM 0 H LEU A 26 0.846 6.152 1.151 1.00 0.00 H new ATOM 0 HA LEU A 26 3.018 5.355 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.754 7.307 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.118 7.951 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 26 0.693 5.313 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.031 6.486 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.613 7.331 -2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.785 7.967 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.149 5.269 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.962 6.751 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.121 5.245 -2.374 1.00 0.00 H new ATOM 429 N SER A 27 4.956 6.614 0.025 1.00 0.00 N ATOM 430 CA SER A 27 6.170 7.381 0.408 1.00 0.00 C ATOM 431 C SER A 27 6.781 8.047 -0.828 1.00 0.00 C ATOM 432 O SER A 27 6.917 7.433 -1.869 1.00 0.00 O ATOM 433 CB SER A 27 7.133 6.342 0.972 1.00 0.00 C ATOM 434 OG SER A 27 8.441 6.896 1.009 1.00 0.00 O ATOM 0 H SER A 27 5.135 5.762 -0.507 1.00 0.00 H new ATOM 0 HA SER A 27 5.949 8.170 1.127 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.822 6.044 1.973 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.122 5.444 0.355 1.00 0.00 H new ATOM 0 HG SER A 27 9.066 6.234 1.372 1.00 0.00 H new ATOM 561 N GLY A 36 8.150 4.191 -3.897 1.00 0.00 N ATOM 562 CA GLY A 36 7.154 3.089 -4.023 1.00 0.00 C ATOM 563 C GLY A 36 6.083 3.257 -2.947 1.00 0.00 C ATOM 564 O GLY A 36 6.065 4.240 -2.233 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.698 3.106 -5.013 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.647 2.123 -3.915 1.00 0.00 H new ATOM 568 N VAL A 37 5.189 2.310 -2.813 1.00 0.00 N ATOM 569 CA VAL A 37 4.141 2.448 -1.767 1.00 0.00 C ATOM 570 C VAL A 37 4.399 1.447 -0.643 1.00 0.00 C ATOM 571 O VAL A 37 5.233 0.572 -0.759 1.00 0.00 O ATOM 572 CB VAL A 37 2.821 2.126 -2.465 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.666 2.380 -1.496 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.651 3.016 -3.695 1.00 0.00 C ATOM 0 H VAL A 37 5.142 1.460 -3.376 1.00 0.00 H new ATOM 0 HA VAL A 37 4.131 3.445 -1.326 1.00 0.00 H new ATOM 0 HB VAL A 37 2.824 1.081 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.721 2.152 -1.989 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.781 1.744 -0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.672 3.426 -1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.707 2.780 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.649 4.062 -3.390 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.475 2.841 -4.387 1.00 0.00 H new ATOM 584 N ILE A 38 3.690 1.567 0.440 1.00 0.00 N ATOM 585 CA ILE A 38 3.887 0.614 1.570 1.00 0.00 C ATOM 586 C ILE A 38 2.541 0.001 1.953 1.00 0.00 C ATOM 587 O ILE A 38 1.636 0.700 2.350 1.00 0.00 O ATOM 588 CB ILE A 38 4.447 1.463 2.712 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.863 1.923 2.355 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.486 0.631 3.997 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.804 3.305 1.698 1.00 0.00 C ATOM 0 H ILE A 38 2.981 2.284 0.595 1.00 0.00 H new ATOM 0 HA ILE A 38 4.558 -0.208 1.321 1.00 0.00 H new ATOM 0 HB ILE A 38 3.810 2.334 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.481 1.962 3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.329 1.207 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.885 1.237 4.811 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.477 0.304 4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.123 -0.241 3.847 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.813 3.631 1.445 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.202 3.251 0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.356 4.018 2.390 1.00 0.00 H new ATOM 603 N PHE A 39 2.391 -1.290 1.831 1.00 0.00 N ATOM 604 CA PHE A 39 1.078 -1.901 2.185 1.00 0.00 C ATOM 605 C PHE A 39 1.153 -2.687 3.488 1.00 0.00 C ATOM 606 O PHE A 39 2.138 -3.332 3.790 1.00 0.00 O ATOM 607 CB PHE A 39 0.730 -2.819 1.016 1.00 0.00 C ATOM 608 CG PHE A 39 0.159 -1.982 -0.096 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.004 -1.169 -0.856 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.215 -2.002 -0.358 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.478 -0.378 -1.877 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.742 -1.208 -1.385 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.895 -0.395 -2.143 1.00 0.00 C ATOM 0 H PHE A 39 3.108 -1.939 1.507 1.00 0.00 H new ATOM 0 HA PHE A 39 0.319 -1.136 2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.619 -3.349 0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.010 -3.575 1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.065 -1.153 -0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.869 -2.629 0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.133 0.249 -2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.802 -1.224 -1.591 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.300 0.219 -2.933 1.00 0.00 H new ATOM 623 N THR A 40 0.105 -2.631 4.260 1.00 0.00 N ATOM 624 CA THR A 40 0.078 -3.367 5.547 1.00 0.00 C ATOM 625 C THR A 40 -1.022 -4.427 5.522 1.00 0.00 C ATOM 626 O THR A 40 -2.074 -4.234 4.947 1.00 0.00 O ATOM 627 CB THR A 40 -0.225 -2.302 6.608 1.00 0.00 C ATOM 628 OG1 THR A 40 0.908 -1.460 6.769 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.554 -2.978 7.945 1.00 0.00 C ATOM 0 H THR A 40 -0.741 -2.101 4.050 1.00 0.00 H new ATOM 0 HA THR A 40 1.016 -3.885 5.748 1.00 0.00 H new ATOM 0 HB THR A 40 -1.080 -1.708 6.287 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.715 -0.778 7.446 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.768 -2.216 8.695 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.425 -3.622 7.823 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.297 -3.577 8.269 1.00 0.00 H new ATOM 637 N THR A 41 -0.788 -5.536 6.156 1.00 0.00 N ATOM 638 CA THR A 41 -1.817 -6.607 6.187 1.00 0.00 C ATOM 639 C THR A 41 -2.772 -6.372 7.361 1.00 0.00 C ATOM 640 O THR A 41 -2.470 -5.636 8.280 1.00 0.00 O ATOM 641 CB THR A 41 -1.042 -7.912 6.378 1.00 0.00 C ATOM 642 OG1 THR A 41 0.257 -7.786 5.813 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.785 -9.053 5.690 1.00 0.00 C ATOM 0 H THR A 41 0.075 -5.749 6.657 1.00 0.00 H new ATOM 0 HA THR A 41 -2.418 -6.629 5.278 1.00 0.00 H new ATOM 0 HB THR A 41 -0.954 -8.124 7.444 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.629 -8.677 5.647 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.232 -9.982 5.827 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.779 -9.155 6.126 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.876 -8.838 4.625 1.00 0.00 H new ATOM 651 N LYS A 42 -3.922 -6.986 7.337 1.00 0.00 N ATOM 652 CA LYS A 42 -4.890 -6.791 8.455 1.00 0.00 C ATOM 653 C LYS A 42 -4.369 -7.456 9.732 1.00 0.00 C ATOM 654 O LYS A 42 -4.785 -7.132 10.826 1.00 0.00 O ATOM 655 CB LYS A 42 -6.182 -7.460 7.983 1.00 0.00 C ATOM 656 CG LYS A 42 -5.923 -8.940 7.703 1.00 0.00 C ATOM 657 CD LYS A 42 -7.238 -9.714 7.795 1.00 0.00 C ATOM 658 CE LYS A 42 -7.026 -10.978 8.630 1.00 0.00 C ATOM 659 NZ LYS A 42 -7.668 -10.684 9.941 1.00 0.00 N ATOM 0 H LYS A 42 -4.234 -7.612 6.595 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.042 -5.738 8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.956 -7.354 8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.549 -6.968 7.082 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.485 -9.062 6.712 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.204 -9.336 8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.009 -9.091 8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.588 -9.978 6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.480 -11.847 8.154 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.965 -11.199 8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.564 -11.505 10.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.210 -9.856 10.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.678 -10.484 9.796 1.00 0.00 H new ATOM 673 N LYS A 43 -3.459 -8.385 9.605 1.00 0.00 N ATOM 674 CA LYS A 43 -2.914 -9.065 10.815 1.00 0.00 C ATOM 675 C LYS A 43 -1.957 -8.133 11.560 1.00 0.00 C ATOM 676 O LYS A 43 -2.203 -7.739 12.683 1.00 0.00 O ATOM 677 CB LYS A 43 -2.166 -10.287 10.285 1.00 0.00 C ATOM 678 CG LYS A 43 -2.362 -11.461 11.246 1.00 0.00 C ATOM 679 CD LYS A 43 -1.621 -11.180 12.555 1.00 0.00 C ATOM 680 CE LYS A 43 -1.981 -12.252 13.585 1.00 0.00 C ATOM 681 NZ LYS A 43 -0.821 -12.296 14.518 1.00 0.00 N ATOM 0 H LYS A 43 -3.070 -8.702 8.717 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.699 -9.343 11.518 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.534 -10.550 9.293 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.105 -10.061 10.182 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.424 -11.611 11.442 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.988 -12.380 10.795 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.545 -11.174 12.382 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.889 -10.193 12.932 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -2.901 -12.000 14.112 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.141 -13.219 13.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.994 -13.010 15.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.040 -12.545 13.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.697 -11.364 14.962 1.00 0.00 H new ATOM 695 N GLY A 44 -0.869 -7.777 10.940 1.00 0.00 N ATOM 696 CA GLY A 44 0.110 -6.871 11.605 1.00 0.00 C ATOM 697 C GLY A 44 1.412 -6.849 10.802 1.00 0.00 C ATOM 698 O GLY A 44 2.495 -6.857 11.354 1.00 0.00 O ATOM 0 H GLY A 44 -0.613 -8.074 9.998 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.302 -5.864 11.678 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.303 -7.211 12.622 1.00 0.00 H new ATOM 702 N GLN A 45 1.316 -6.819 9.500 1.00 0.00 N ATOM 703 CA GLN A 45 2.546 -6.794 8.656 1.00 0.00 C ATOM 704 C GLN A 45 2.608 -5.491 7.857 1.00 0.00 C ATOM 705 O GLN A 45 1.636 -4.770 7.756 1.00 0.00 O ATOM 706 CB GLN A 45 2.407 -7.992 7.718 1.00 0.00 C ATOM 707 CG GLN A 45 3.463 -9.044 8.062 1.00 0.00 C ATOM 708 CD GLN A 45 3.977 -9.692 6.778 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.301 -9.010 5.825 1.00 0.00 O ATOM 710 NE2 GLN A 45 4.066 -10.993 6.708 1.00 0.00 N ATOM 0 H GLN A 45 0.437 -6.811 8.983 1.00 0.00 H new ATOM 0 HA GLN A 45 3.458 -6.847 9.251 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.409 -8.422 7.808 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.524 -7.671 6.683 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.288 -8.582 8.604 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.036 -9.802 8.718 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.795 -11.566 7.507 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.407 -11.436 5.855 1.00 0.00 H new ATOM 719 N GLN A 46 3.740 -5.181 7.284 1.00 0.00 N ATOM 720 CA GLN A 46 3.847 -3.923 6.494 1.00 0.00 C ATOM 721 C GLN A 46 5.030 -3.996 5.526 1.00 0.00 C ATOM 722 O GLN A 46 6.166 -3.779 5.898 1.00 0.00 O ATOM 723 CB GLN A 46 4.067 -2.820 7.530 1.00 0.00 C ATOM 724 CG GLN A 46 3.730 -1.465 6.908 1.00 0.00 C ATOM 725 CD GLN A 46 5.009 -0.642 6.758 1.00 0.00 C ATOM 726 OE1 GLN A 46 5.808 -0.890 5.878 1.00 0.00 O ATOM 727 NE2 GLN A 46 5.241 0.336 7.589 1.00 0.00 N ATOM 0 H GLN A 46 4.591 -5.742 7.329 1.00 0.00 H new ATOM 0 HA GLN A 46 2.958 -3.743 5.889 1.00 0.00 H new ATOM 0 HB2 GLN A 46 3.441 -2.997 8.404 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.102 -2.828 7.872 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.259 -1.606 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.014 -0.933 7.534 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.571 0.546 8.329 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.092 0.891 7.499 1.00 0.00 H new ATOM 736 N SER A 47 4.771 -4.298 4.282 1.00 0.00 N ATOM 737 CA SER A 47 5.875 -4.384 3.286 1.00 0.00 C ATOM 738 C SER A 47 5.772 -3.230 2.286 1.00 0.00 C ATOM 739 O SER A 47 4.812 -2.486 2.278 1.00 0.00 O ATOM 740 CB SER A 47 5.669 -5.724 2.582 1.00 0.00 C ATOM 741 OG SER A 47 5.481 -6.741 3.555 1.00 0.00 O ATOM 0 H SER A 47 3.840 -4.489 3.913 1.00 0.00 H new ATOM 0 HA SER A 47 6.859 -4.316 3.751 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.803 -5.672 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.532 -5.957 1.958 1.00 0.00 H new ATOM 0 HG SER A 47 5.347 -7.602 3.107 1.00 0.00 H new ATOM 747 N CYS A 48 6.753 -3.074 1.442 1.00 0.00 N ATOM 748 CA CYS A 48 6.707 -1.968 0.445 1.00 0.00 C ATOM 749 C CYS A 48 6.091 -2.459 -0.866 1.00 0.00 C ATOM 750 O CYS A 48 6.601 -3.362 -1.499 1.00 0.00 O ATOM 751 CB CYS A 48 8.165 -1.559 0.237 1.00 0.00 C ATOM 752 SG CYS A 48 8.226 0.075 -0.543 1.00 0.00 S ATOM 0 H CYS A 48 7.584 -3.664 1.399 1.00 0.00 H new ATOM 0 HA CYS A 48 6.096 -1.132 0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.688 -1.538 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.674 -2.292 -0.389 1.00 0.00 H new ATOM 0 HG CYS A 48 7.019 0.543 -0.665 1.00 0.00 H new ATOM 757 N GLY A 49 5.005 -1.867 -1.285 1.00 0.00 N ATOM 758 CA GLY A 49 4.374 -2.298 -2.559 1.00 0.00 C ATOM 759 C GLY A 49 4.942 -1.461 -3.695 1.00 0.00 C ATOM 760 O GLY A 49 5.181 -0.279 -3.555 1.00 0.00 O ATOM 0 H GLY A 49 4.531 -1.106 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.567 -3.356 -2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.292 -2.176 -2.505 1.00 0.00 H new ATOM 764 N ASP A 50 5.162 -2.067 -4.819 1.00 0.00 N ATOM 765 CA ASP A 50 5.719 -1.310 -5.971 1.00 0.00 C ATOM 766 C ASP A 50 4.573 -0.721 -6.807 1.00 0.00 C ATOM 767 O ASP A 50 3.685 -1.440 -7.222 1.00 0.00 O ATOM 768 CB ASP A 50 6.515 -2.346 -6.770 1.00 0.00 C ATOM 769 CG ASP A 50 6.982 -1.737 -8.093 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.307 -0.561 -8.102 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.005 -2.459 -9.077 1.00 0.00 O ATOM 0 H ASP A 50 4.981 -3.055 -4.994 1.00 0.00 H new ATOM 0 HA ASP A 50 6.347 -0.472 -5.667 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.375 -2.682 -6.191 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.897 -3.223 -6.962 1.00 0.00 H new ATOM 776 N PRO A 51 4.624 0.571 -7.026 1.00 0.00 N ATOM 777 CA PRO A 51 3.563 1.244 -7.816 1.00 0.00 C ATOM 778 C PRO A 51 3.607 0.773 -9.268 1.00 0.00 C ATOM 779 O PRO A 51 2.639 0.881 -9.996 1.00 0.00 O ATOM 780 CB PRO A 51 3.911 2.728 -7.698 1.00 0.00 C ATOM 781 CG PRO A 51 5.373 2.749 -7.398 1.00 0.00 C ATOM 782 CD PRO A 51 5.652 1.519 -6.577 1.00 0.00 C ATOM 0 HA PRO A 51 2.555 1.027 -7.462 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.688 3.262 -8.622 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.337 3.208 -6.906 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.959 2.744 -8.317 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.645 3.652 -6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.657 1.136 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.573 1.722 -5.509 1.00 0.00 H new ATOM 790 N LYS A 52 4.717 0.236 -9.695 1.00 0.00 N ATOM 791 CA LYS A 52 4.808 -0.252 -11.096 1.00 0.00 C ATOM 792 C LYS A 52 3.866 -1.443 -11.284 1.00 0.00 C ATOM 793 O LYS A 52 3.314 -1.651 -12.347 1.00 0.00 O ATOM 794 CB LYS A 52 6.265 -0.678 -11.274 1.00 0.00 C ATOM 795 CG LYS A 52 6.974 0.309 -12.204 1.00 0.00 C ATOM 796 CD LYS A 52 6.891 -0.197 -13.644 1.00 0.00 C ATOM 797 CE LYS A 52 8.303 -0.461 -14.173 1.00 0.00 C ATOM 798 NZ LYS A 52 8.240 -0.113 -15.619 1.00 0.00 N ATOM 0 H LYS A 52 5.561 0.115 -9.135 1.00 0.00 H new ATOM 0 HA LYS A 52 4.521 0.505 -11.826 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.767 -0.708 -10.307 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.313 -1.685 -11.690 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.513 1.294 -12.126 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.017 0.421 -11.906 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.298 -1.111 -13.686 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.388 0.539 -14.271 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.041 0.149 -13.651 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.591 -1.502 -14.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.172 -0.268 -16.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.534 -0.714 -16.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.970 0.886 -15.724 1.00 0.00 H new ATOM 812 N GLN A 53 3.671 -2.221 -10.256 1.00 0.00 N ATOM 813 CA GLN A 53 2.759 -3.391 -10.368 1.00 0.00 C ATOM 814 C GLN A 53 1.302 -2.924 -10.358 1.00 0.00 C ATOM 815 O GLN A 53 1.005 -1.791 -10.032 1.00 0.00 O ATOM 816 CB GLN A 53 3.064 -4.251 -9.144 1.00 0.00 C ATOM 817 CG GLN A 53 3.722 -5.552 -9.604 1.00 0.00 C ATOM 818 CD GLN A 53 4.866 -5.914 -8.657 1.00 0.00 C ATOM 819 OE1 GLN A 53 5.414 -5.061 -7.991 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.254 -7.157 -8.570 1.00 0.00 N ATOM 0 H GLN A 53 4.105 -2.096 -9.342 1.00 0.00 H new ATOM 0 HA GLN A 53 2.905 -3.945 -11.295 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.724 -3.715 -8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.146 -4.466 -8.596 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.986 -6.356 -9.624 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.100 -5.440 -10.620 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.794 -7.875 -9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.017 -7.410 -7.943 1.00 0.00 H new ATOM 829 N GLU A 54 0.392 -3.781 -10.728 1.00 0.00 N ATOM 830 CA GLU A 54 -1.044 -3.377 -10.761 1.00 0.00 C ATOM 831 C GLU A 54 -1.746 -3.671 -9.429 1.00 0.00 C ATOM 832 O GLU A 54 -2.849 -3.220 -9.209 1.00 0.00 O ATOM 833 CB GLU A 54 -1.658 -4.215 -11.883 1.00 0.00 C ATOM 834 CG GLU A 54 -2.620 -3.349 -12.700 1.00 0.00 C ATOM 835 CD GLU A 54 -2.454 -3.663 -14.189 1.00 0.00 C ATOM 836 OE1 GLU A 54 -1.326 -3.856 -14.611 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.459 -3.706 -14.880 1.00 0.00 O ATOM 0 H GLU A 54 0.579 -4.744 -11.009 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.154 -2.305 -10.927 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.873 -4.611 -12.527 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.188 -5.070 -11.464 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.648 -3.538 -12.390 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.421 -2.293 -12.516 1.00 0.00 H new ATOM 844 N TRP A 55 -1.140 -4.415 -8.536 1.00 0.00 N ATOM 845 CA TRP A 55 -1.828 -4.700 -7.244 1.00 0.00 C ATOM 846 C TRP A 55 -1.684 -3.506 -6.303 1.00 0.00 C ATOM 847 O TRP A 55 -2.588 -3.197 -5.553 1.00 0.00 O ATOM 848 CB TRP A 55 -1.179 -5.974 -6.693 1.00 0.00 C ATOM 849 CG TRP A 55 0.218 -5.730 -6.223 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.335 -6.012 -6.932 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.671 -5.201 -4.943 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.442 -5.693 -6.167 1.00 0.00 N ATOM 853 CE2 TRP A 55 2.083 -5.190 -4.939 1.00 0.00 C ATOM 854 CE3 TRP A 55 0.003 -4.733 -3.798 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.808 -4.743 -3.845 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.735 -4.273 -2.688 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.138 -4.282 -2.712 1.00 0.00 C ATOM 0 H TRP A 55 -0.215 -4.830 -8.645 1.00 0.00 H new ATOM 0 HA TRP A 55 -2.900 -4.855 -7.364 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.778 -6.358 -5.867 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.173 -6.742 -7.467 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.358 -6.420 -7.932 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.406 -5.816 -6.476 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.077 -4.727 -3.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.888 -4.752 -3.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.215 -3.911 -1.813 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.697 -3.933 -1.856 1.00 0.00 H new ATOM 868 N VAL A 56 -0.592 -2.791 -6.372 1.00 0.00 N ATOM 869 CA VAL A 56 -0.480 -1.584 -5.509 1.00 0.00 C ATOM 870 C VAL A 56 -1.482 -0.562 -6.036 1.00 0.00 C ATOM 871 O VAL A 56 -2.179 0.097 -5.292 1.00 0.00 O ATOM 872 CB VAL A 56 0.948 -1.057 -5.670 1.00 0.00 C ATOM 873 CG1 VAL A 56 1.082 0.236 -4.869 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.947 -2.080 -5.136 1.00 0.00 C ATOM 0 H VAL A 56 0.208 -2.985 -6.974 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.685 -1.791 -4.459 1.00 0.00 H new ATOM 0 HB VAL A 56 1.153 -0.876 -6.725 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.095 0.625 -4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.370 0.972 -5.244 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.877 0.036 -3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.960 -1.696 -5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.750 -2.264 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.845 -3.012 -5.691 1.00 0.00 H new ATOM 884 N GLN A 57 -1.569 -0.460 -7.338 1.00 0.00 N ATOM 885 CA GLN A 57 -2.533 0.485 -7.963 1.00 0.00 C ATOM 886 C GLN A 57 -3.952 -0.056 -7.796 1.00 0.00 C ATOM 887 O GLN A 57 -4.850 0.640 -7.362 1.00 0.00 O ATOM 888 CB GLN A 57 -2.139 0.520 -9.442 1.00 0.00 C ATOM 889 CG GLN A 57 -1.964 1.974 -9.888 1.00 0.00 C ATOM 890 CD GLN A 57 -2.833 2.247 -11.117 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.309 1.329 -11.756 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.060 3.479 -11.479 1.00 0.00 N ATOM 0 H GLN A 57 -1.007 -0.998 -7.998 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.509 1.478 -7.514 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.212 -0.033 -9.596 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.905 0.033 -10.045 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.242 2.648 -9.078 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.917 2.169 -10.121 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.661 4.250 -10.943 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.637 3.672 -12.298 1.00 0.00 H new ATOM 901 N ARG A 58 -4.156 -1.307 -8.118 1.00 0.00 N ATOM 902 CA ARG A 58 -5.511 -1.912 -7.962 1.00 0.00 C ATOM 903 C ARG A 58 -6.012 -1.665 -6.538 1.00 0.00 C ATOM 904 O ARG A 58 -7.183 -1.440 -6.306 1.00 0.00 O ATOM 905 CB ARG A 58 -5.298 -3.409 -8.214 1.00 0.00 C ATOM 906 CG ARG A 58 -6.559 -4.195 -7.844 1.00 0.00 C ATOM 907 CD ARG A 58 -6.239 -5.692 -7.830 1.00 0.00 C ATOM 908 NE ARG A 58 -7.285 -6.315 -8.685 1.00 0.00 N ATOM 909 CZ ARG A 58 -6.953 -7.217 -9.569 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.229 -8.243 -9.212 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.340 -7.090 -10.807 1.00 0.00 N ATOM 0 H ARG A 58 -3.441 -1.936 -8.483 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.251 -1.491 -8.643 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.051 -3.577 -9.262 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.453 -3.767 -7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.923 -3.881 -6.866 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.353 -3.988 -8.561 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.241 -5.886 -8.222 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.267 -6.093 -6.817 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.261 -6.038 -8.581 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.923 -8.339 -8.244 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.969 -8.948 -9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.902 -6.286 -11.086 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.081 -7.795 -11.497 1.00 0.00 H new ATOM 925 N TYR A 59 -5.122 -1.691 -5.587 1.00 0.00 N ATOM 926 CA TYR A 59 -5.531 -1.444 -4.180 1.00 0.00 C ATOM 927 C TYR A 59 -5.773 0.051 -3.978 1.00 0.00 C ATOM 928 O TYR A 59 -6.775 0.462 -3.427 1.00 0.00 O ATOM 929 CB TYR A 59 -4.347 -1.910 -3.325 1.00 0.00 C ATOM 930 CG TYR A 59 -4.176 -3.424 -3.369 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.950 -4.229 -4.226 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.229 -4.024 -2.527 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.771 -5.616 -4.229 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.053 -5.412 -2.536 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.826 -6.206 -3.385 1.00 0.00 C ATOM 936 OH TYR A 59 -3.663 -7.573 -3.393 1.00 0.00 O ATOM 0 H TYR A 59 -4.128 -1.873 -5.725 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.449 -1.969 -3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.434 -1.431 -3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.496 -1.591 -2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.681 -3.776 -4.880 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.632 -3.411 -1.868 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.365 -6.234 -4.886 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.320 -5.868 -1.887 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.747 -7.795 -3.123 1.00 0.00 H new ATOM 946 N MET A 60 -4.863 0.871 -4.434 1.00 0.00 N ATOM 947 CA MET A 60 -5.042 2.343 -4.282 1.00 0.00 C ATOM 948 C MET A 60 -6.404 2.757 -4.842 1.00 0.00 C ATOM 949 O MET A 60 -7.062 3.640 -4.326 1.00 0.00 O ATOM 950 CB MET A 60 -3.925 2.979 -5.096 1.00 0.00 C ATOM 951 CG MET A 60 -3.047 3.825 -4.171 1.00 0.00 C ATOM 952 SD MET A 60 -1.431 4.043 -4.930 1.00 0.00 S ATOM 953 CE MET A 60 -0.902 2.346 -4.646 1.00 0.00 C ATOM 0 H MET A 60 -4.005 0.584 -4.905 1.00 0.00 H new ATOM 0 HA MET A 60 -5.004 2.654 -3.238 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.326 2.207 -5.580 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.344 3.600 -5.888 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.513 4.794 -3.993 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.944 3.338 -3.201 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.060 2.338 -3.953 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.727 1.774 -4.221 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.598 1.897 -5.591 1.00 0.00 H new ATOM 963 N LYS A 61 -6.830 2.119 -5.899 1.00 0.00 N ATOM 964 CA LYS A 61 -8.149 2.461 -6.501 1.00 0.00 C ATOM 965 C LYS A 61 -9.269 2.163 -5.506 1.00 0.00 C ATOM 966 O LYS A 61 -10.031 3.035 -5.136 1.00 0.00 O ATOM 967 CB LYS A 61 -8.270 1.561 -7.732 1.00 0.00 C ATOM 968 CG LYS A 61 -7.909 2.357 -8.985 1.00 0.00 C ATOM 969 CD LYS A 61 -7.680 1.396 -10.153 1.00 0.00 C ATOM 970 CE LYS A 61 -6.645 1.989 -11.111 1.00 0.00 C ATOM 971 NZ LYS A 61 -7.265 3.246 -11.616 1.00 0.00 N ATOM 0 H LYS A 61 -6.319 1.374 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.225 3.516 -6.762 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.609 0.700 -7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.286 1.175 -7.814 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.709 3.056 -9.227 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.011 2.949 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.335 0.431 -9.781 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.618 1.218 -10.680 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.704 2.191 -10.600 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.424 1.302 -11.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.835 3.504 -12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.287 3.102 -11.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.107 4.011 -10.930 1.00 0.00 H new ATOM 985 N ASN A 62 -9.371 0.941 -5.059 1.00 0.00 N ATOM 986 CA ASN A 62 -10.438 0.601 -4.076 1.00 0.00 C ATOM 987 C ASN A 62 -10.224 1.406 -2.797 1.00 0.00 C ATOM 988 O ASN A 62 -11.146 1.965 -2.237 1.00 0.00 O ATOM 989 CB ASN A 62 -10.270 -0.894 -3.808 1.00 0.00 C ATOM 990 CG ASN A 62 -11.422 -1.664 -4.455 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.467 -1.105 -4.722 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.275 -2.932 -4.722 1.00 0.00 N ATOM 0 H ASN A 62 -8.765 0.167 -5.330 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.438 0.832 -4.442 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.317 -1.241 -4.208 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.252 -1.081 -2.734 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.037 -3.454 -5.155 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.398 -3.402 -4.498 1.00 0.00 H new