USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot 112:sc= 1.3 USER MOD Set 1.2: A 46 THR OG1 : rot 9:sc= 1.01 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 161:sc= -0.197 (180deg=-0.681) USER MOD Single : A 22 SER OG : rot 82:sc= 1.26 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.787 F(o=-2.3!,f=-0.79) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 99:sc= -1.2 USER MOD Single : A 29 GLN : amide:sc=-0.000624 K(o=-0.00062,f=-0.97) USER MOD Single : A 32 THR OG1 : rot 103:sc= 1.26 USER MOD Single : A 34 CYS SG : rot 63:sc= 1.24 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -157:sc= 0.0337 USER MOD Single : A 53 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.5) USER MOD Single : A 54 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.090 -3.960 12.878 1.00 0.00 N ATOM 154 CA GLU A 10 9.517 -2.987 13.873 1.00 0.00 C ATOM 155 C GLU A 10 10.996 -3.173 14.179 1.00 0.00 C ATOM 156 O GLU A 10 11.779 -2.231 14.089 1.00 0.00 O ATOM 157 CB GLU A 10 8.712 -3.160 15.161 1.00 0.00 C ATOM 158 CG GLU A 10 9.050 -2.134 16.229 1.00 0.00 C ATOM 159 CD GLU A 10 8.700 -2.606 17.623 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.517 -2.887 17.888 1.00 0.00 O ATOM 161 OE2 GLU A 10 9.617 -2.709 18.466 1.00 0.00 O ATOM 0 HA GLU A 10 9.349 -1.987 13.474 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.649 -3.093 14.928 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.889 -4.159 15.559 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.115 -1.906 16.184 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.516 -1.207 16.019 1.00 0.00 H new ATOM 168 N VAL A 11 11.367 -4.407 14.510 1.00 0.00 N ATOM 169 CA VAL A 11 12.735 -4.731 14.903 1.00 0.00 C ATOM 170 C VAL A 11 13.707 -4.460 13.759 1.00 0.00 C ATOM 171 O VAL A 11 14.799 -3.939 13.973 1.00 0.00 O ATOM 172 CB VAL A 11 12.857 -6.211 15.335 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.260 -6.517 15.842 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.816 -6.546 16.394 1.00 0.00 C ATOM 0 H VAL A 11 10.732 -5.206 14.513 1.00 0.00 H new ATOM 0 HA VAL A 11 12.988 -4.093 15.750 1.00 0.00 H new ATOM 0 HB VAL A 11 12.672 -6.836 14.461 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.319 -7.564 16.139 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.983 -6.323 15.050 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.483 -5.883 16.700 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.917 -7.591 16.686 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.966 -5.910 17.266 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.818 -6.377 15.989 1.00 0.00 H new ATOM 184 N ARG A 12 13.290 -4.801 12.545 1.00 0.00 N ATOM 185 CA ARG A 12 14.117 -4.594 11.359 1.00 0.00 C ATOM 186 C ARG A 12 14.464 -3.116 11.198 1.00 0.00 C ATOM 187 O ARG A 12 15.633 -2.749 11.049 1.00 0.00 O ATOM 188 CB ARG A 12 13.382 -5.104 10.114 1.00 0.00 C ATOM 189 CG ARG A 12 14.221 -5.096 8.845 1.00 0.00 C ATOM 190 CD ARG A 12 15.388 -6.073 8.930 1.00 0.00 C ATOM 191 NE ARG A 12 14.949 -7.428 9.282 1.00 0.00 N ATOM 192 CZ ARG A 12 14.485 -8.320 8.401 1.00 0.00 C ATOM 193 NH1 ARG A 12 14.414 -8.011 7.113 1.00 0.00 N ATOM 194 NH2 ARG A 12 14.104 -9.527 8.809 1.00 0.00 N ATOM 0 H ARG A 12 12.381 -5.223 12.355 1.00 0.00 H new ATOM 0 HA ARG A 12 15.045 -5.154 11.479 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.037 -6.121 10.301 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.495 -4.491 9.953 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.593 -5.354 7.993 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.602 -4.090 8.668 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.909 -6.098 7.973 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.103 -5.719 9.673 1.00 0.00 H new ATOM 0 HE ARG A 12 15.001 -7.707 10.262 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.714 -7.090 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.059 -8.694 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.165 -9.774 9.797 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.750 -10.205 8.134 1.00 0.00 H new ATOM 208 N GLN A 13 13.444 -2.271 11.248 1.00 0.00 N ATOM 209 CA GLN A 13 13.641 -0.833 11.126 1.00 0.00 C ATOM 210 C GLN A 13 14.386 -0.292 12.340 1.00 0.00 C ATOM 211 O GLN A 13 15.297 0.520 12.204 1.00 0.00 O ATOM 212 CB GLN A 13 12.293 -0.126 10.987 1.00 0.00 C ATOM 213 CG GLN A 13 11.490 -0.568 9.773 1.00 0.00 C ATOM 214 CD GLN A 13 10.094 0.019 9.767 1.00 0.00 C ATOM 215 OE1 GLN A 13 9.859 1.092 9.212 1.00 0.00 O ATOM 216 NE2 GLN A 13 9.161 -0.677 10.395 1.00 0.00 N ATOM 0 H GLN A 13 12.472 -2.556 11.372 1.00 0.00 H new ATOM 0 HA GLN A 13 14.238 -0.641 10.234 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.704 -0.307 11.886 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.462 0.949 10.928 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.013 -0.268 8.865 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.425 -1.656 9.759 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.399 -1.562 10.842 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.203 -0.328 10.432 1.00 0.00 H new ATOM 225 N ARG A 14 13.999 -0.768 13.517 1.00 0.00 N ATOM 226 CA ARG A 14 14.596 -0.332 14.777 1.00 0.00 C ATOM 227 C ARG A 14 16.101 -0.583 14.788 1.00 0.00 C ATOM 228 O ARG A 14 16.874 0.266 15.235 1.00 0.00 O ATOM 229 CB ARG A 14 13.932 -1.066 15.946 1.00 0.00 C ATOM 230 CG ARG A 14 14.430 -0.641 17.317 1.00 0.00 C ATOM 231 CD ARG A 14 13.759 -1.452 18.411 1.00 0.00 C ATOM 232 NE ARG A 14 14.166 -1.028 19.748 1.00 0.00 N ATOM 233 CZ ARG A 14 13.793 -1.641 20.871 1.00 0.00 C ATOM 234 NH1 ARG A 14 13.016 -2.720 20.825 1.00 0.00 N ATOM 235 NH2 ARG A 14 14.198 -1.173 22.042 1.00 0.00 N ATOM 0 H ARG A 14 13.264 -1.466 13.627 1.00 0.00 H new ATOM 0 HA ARG A 14 14.432 0.740 14.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.855 -0.903 15.897 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.098 -2.137 15.828 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.511 -0.772 17.373 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.229 0.419 17.469 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.677 -1.359 18.317 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.001 -2.506 18.278 1.00 0.00 H new ATOM 0 HE ARG A 14 14.773 -0.212 19.827 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.701 -3.084 19.926 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.735 -3.183 21.689 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.793 -0.346 22.082 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.914 -1.640 22.903 1.00 0.00 H new ATOM 249 N ALA A 15 16.509 -1.744 14.285 1.00 0.00 N ATOM 250 CA ALA A 15 17.918 -2.106 14.239 1.00 0.00 C ATOM 251 C ALA A 15 18.698 -1.162 13.335 1.00 0.00 C ATOM 252 O ALA A 15 19.708 -0.591 13.744 1.00 0.00 O ATOM 253 CB ALA A 15 18.080 -3.543 13.767 1.00 0.00 C ATOM 0 H ALA A 15 15.880 -2.451 13.903 1.00 0.00 H new ATOM 0 HA ALA A 15 18.322 -2.018 15.248 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.139 -3.799 13.738 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.564 -4.212 14.455 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.654 -3.649 12.769 1.00 0.00 H new ATOM 259 N VAL A 16 18.214 -0.987 12.114 1.00 0.00 N ATOM 260 CA VAL A 16 18.881 -0.125 11.142 1.00 0.00 C ATOM 261 C VAL A 16 18.867 1.329 11.609 1.00 0.00 C ATOM 262 O VAL A 16 19.872 2.035 11.504 1.00 0.00 O ATOM 263 CB VAL A 16 18.222 -0.221 9.752 1.00 0.00 C ATOM 264 CG1 VAL A 16 19.004 0.590 8.728 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.108 -1.673 9.316 1.00 0.00 C ATOM 0 H VAL A 16 17.362 -1.429 11.770 1.00 0.00 H new ATOM 0 HA VAL A 16 19.912 -0.471 11.062 1.00 0.00 H new ATOM 0 HB VAL A 16 17.217 0.197 9.819 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.522 0.508 7.754 1.00 0.00 H new ATOM 0 HG12 VAL A 16 19.029 1.636 9.034 1.00 0.00 H new ATOM 0 HG13 VAL A 16 20.022 0.207 8.662 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.640 -1.722 8.333 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.102 -2.118 9.268 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.500 -2.222 10.035 1.00 0.00 H new ATOM 275 N ARG A 17 17.724 1.759 12.133 1.00 0.00 N ATOM 276 CA ARG A 17 17.583 3.093 12.705 1.00 0.00 C ATOM 277 C ARG A 17 18.614 3.306 13.802 1.00 0.00 C ATOM 278 O ARG A 17 19.279 4.341 13.856 1.00 0.00 O ATOM 279 CB ARG A 17 16.166 3.275 13.261 1.00 0.00 C ATOM 280 CG ARG A 17 15.983 4.513 14.123 1.00 0.00 C ATOM 281 CD ARG A 17 14.559 4.607 14.648 1.00 0.00 C ATOM 282 NE ARG A 17 14.396 5.671 15.637 1.00 0.00 N ATOM 283 CZ ARG A 17 13.264 6.342 15.829 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.199 6.109 15.064 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.207 7.260 16.784 1.00 0.00 N ATOM 0 H ARG A 17 16.874 1.196 12.173 1.00 0.00 H new ATOM 0 HA ARG A 17 17.752 3.834 11.924 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.465 3.321 12.427 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.904 2.396 13.850 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.681 4.484 14.959 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.219 5.404 13.541 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.879 4.783 13.815 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.276 3.654 15.095 1.00 0.00 H new ATOM 0 HE ARG A 17 15.200 5.914 16.216 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.247 5.410 14.322 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.336 6.629 15.220 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.026 7.446 17.363 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.344 7.781 16.940 1.00 0.00 H new ATOM 299 N MET A 18 18.747 2.310 14.667 1.00 0.00 N ATOM 300 CA MET A 18 19.706 2.364 15.759 1.00 0.00 C ATOM 301 C MET A 18 21.120 2.549 15.221 1.00 0.00 C ATOM 302 O MET A 18 21.897 3.337 15.759 1.00 0.00 O ATOM 303 CB MET A 18 19.626 1.086 16.595 1.00 0.00 C ATOM 304 CG MET A 18 20.428 1.148 17.883 1.00 0.00 C ATOM 305 SD MET A 18 19.904 2.500 18.957 1.00 0.00 S ATOM 306 CE MET A 18 18.170 2.102 19.194 1.00 0.00 C ATOM 0 H MET A 18 18.199 1.451 14.632 1.00 0.00 H new ATOM 0 HA MET A 18 19.461 3.217 16.392 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.582 0.885 16.837 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.982 0.248 15.996 1.00 0.00 H new ATOM 0 HG2 MET A 18 20.326 0.203 18.417 1.00 0.00 H new ATOM 0 HG3 MET A 18 21.485 1.266 17.644 1.00 0.00 H new ATOM 0 HE1 MET A 18 17.794 2.623 20.075 1.00 0.00 H new ATOM 0 HE2 MET A 18 17.602 2.415 18.318 1.00 0.00 H new ATOM 0 HE3 MET A 18 18.059 1.027 19.333 1.00 0.00 H new ATOM 316 N VAL A 19 21.440 1.830 14.151 1.00 0.00 N ATOM 317 CA VAL A 19 22.758 1.917 13.540 1.00 0.00 C ATOM 318 C VAL A 19 22.988 3.293 12.920 1.00 0.00 C ATOM 319 O VAL A 19 23.952 3.977 13.259 1.00 0.00 O ATOM 320 CB VAL A 19 22.959 0.834 12.455 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.331 0.963 11.811 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.779 -0.559 13.040 1.00 0.00 C ATOM 0 H VAL A 19 20.803 1.180 13.690 1.00 0.00 H new ATOM 0 HA VAL A 19 23.483 1.753 14.338 1.00 0.00 H new ATOM 0 HB VAL A 19 22.201 0.985 11.686 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.450 0.191 11.051 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.425 1.945 11.348 1.00 0.00 H new ATOM 0 HG13 VAL A 19 25.103 0.845 12.572 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.925 -1.304 12.258 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.510 -0.718 13.833 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.773 -0.655 13.449 1.00 0.00 H new ATOM 332 N LEU A 20 22.086 3.702 12.035 1.00 0.00 N ATOM 333 CA LEU A 20 22.257 4.938 11.273 1.00 0.00 C ATOM 334 C LEU A 20 22.268 6.169 12.177 1.00 0.00 C ATOM 335 O LEU A 20 23.068 7.088 11.975 1.00 0.00 O ATOM 336 CB LEU A 20 21.157 5.077 10.217 1.00 0.00 C ATOM 337 CG LEU A 20 21.173 4.005 9.122 1.00 0.00 C ATOM 338 CD1 LEU A 20 20.049 4.243 8.125 1.00 0.00 C ATOM 339 CD2 LEU A 20 22.522 3.983 8.414 1.00 0.00 C ATOM 0 H LEU A 20 21.226 3.196 11.826 1.00 0.00 H new ATOM 0 HA LEU A 20 23.226 4.878 10.778 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.189 5.050 10.717 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.246 6.057 9.747 1.00 0.00 H new ATOM 0 HG LEU A 20 21.016 3.033 9.590 1.00 0.00 H new ATOM 0 HD11 LEU A 20 20.076 3.472 7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.090 4.206 8.642 1.00 0.00 H new ATOM 0 HD13 LEU A 20 20.174 5.222 7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.514 3.216 7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.710 4.955 7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 20 23.308 3.762 9.136 1.00 0.00 H new ATOM 351 N GLU A 21 21.393 6.185 13.171 1.00 0.00 N ATOM 352 CA GLU A 21 21.291 7.323 14.080 1.00 0.00 C ATOM 353 C GLU A 21 22.505 7.418 14.998 1.00 0.00 C ATOM 354 O GLU A 21 23.005 8.515 15.256 1.00 0.00 O ATOM 355 CB GLU A 21 19.999 7.252 14.893 1.00 0.00 C ATOM 356 CG GLU A 21 18.858 8.065 14.292 1.00 0.00 C ATOM 357 CD GLU A 21 18.608 7.766 12.822 1.00 0.00 C ATOM 358 OE1 GLU A 21 19.326 8.333 11.965 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.678 6.988 12.514 1.00 0.00 O ATOM 0 H GLU A 21 20.743 5.425 13.371 1.00 0.00 H new ATOM 0 HA GLU A 21 21.267 8.228 13.474 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.688 6.211 14.976 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.195 7.608 15.904 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.946 7.867 14.855 1.00 0.00 H new ATOM 0 HG3 GLU A 21 19.079 9.126 14.406 1.00 0.00 H new ATOM 366 N SER A 22 22.992 6.279 15.478 1.00 0.00 N ATOM 367 CA SER A 22 24.194 6.258 16.302 1.00 0.00 C ATOM 368 C SER A 22 25.422 6.542 15.438 1.00 0.00 C ATOM 369 O SER A 22 26.415 7.094 15.909 1.00 0.00 O ATOM 370 CB SER A 22 24.335 4.912 17.012 1.00 0.00 C ATOM 371 OG SER A 22 23.151 4.582 17.716 1.00 0.00 O ATOM 0 H SER A 22 22.575 5.363 15.312 1.00 0.00 H new ATOM 0 HA SER A 22 24.113 7.035 17.062 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.557 4.134 16.282 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.176 4.949 17.705 1.00 0.00 H new ATOM 0 HG SER A 22 22.498 4.198 17.095 1.00 0.00 H new ATOM 377 N GLN A 23 25.333 6.172 14.162 1.00 0.00 N ATOM 378 CA GLN A 23 26.370 6.492 13.190 1.00 0.00 C ATOM 379 C GLN A 23 26.471 8.004 13.029 1.00 0.00 C ATOM 380 O GLN A 23 27.537 8.535 12.739 1.00 0.00 O ATOM 381 CB GLN A 23 26.062 5.807 11.844 1.00 0.00 C ATOM 382 CG GLN A 23 27.102 6.036 10.749 1.00 0.00 C ATOM 383 CD GLN A 23 26.891 7.325 9.969 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.641 7.750 9.842 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 27.846 7.930 9.481 1.00 0.00 N flip ATOM 0 H GLN A 23 24.547 5.647 13.778 1.00 0.00 H new ATOM 0 HA GLN A 23 27.331 6.119 13.544 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.965 4.735 12.013 1.00 0.00 H new ATOM 0 HB3 GLN A 23 25.096 6.162 11.486 1.00 0.00 H new ATOM 0 HG2 GLN A 23 28.094 6.052 11.200 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.080 5.194 10.057 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.793 7.570 9.601 1.00 0.00 H new ATOM 0 HE22 GLN A 23 27.690 8.791 8.957 1.00 0.00 H new ATOM 394 N GLY A 24 25.348 8.689 13.226 1.00 0.00 N ATOM 395 CA GLY A 24 25.342 10.140 13.196 1.00 0.00 C ATOM 396 C GLY A 24 26.041 10.738 14.402 1.00 0.00 C ATOM 397 O GLY A 24 26.585 11.839 14.331 1.00 0.00 O ATOM 0 H GLY A 24 24.439 8.263 13.406 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.832 10.485 12.285 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.313 10.497 13.160 1.00 0.00 H new ATOM 401 N GLU A 25 26.018 10.008 15.513 1.00 0.00 N ATOM 402 CA GLU A 25 26.712 10.424 16.729 1.00 0.00 C ATOM 403 C GLU A 25 28.214 10.223 16.557 1.00 0.00 C ATOM 404 O GLU A 25 29.026 11.002 17.059 1.00 0.00 O ATOM 405 CB GLU A 25 26.202 9.621 17.927 1.00 0.00 C ATOM 406 CG GLU A 25 24.714 9.790 18.182 1.00 0.00 C ATOM 407 CD GLU A 25 24.208 8.894 19.295 1.00 0.00 C ATOM 408 OE1 GLU A 25 24.748 8.970 20.417 1.00 0.00 O ATOM 409 OE2 GLU A 25 23.258 8.120 19.056 1.00 0.00 O ATOM 0 H GLU A 25 25.523 9.120 15.597 1.00 0.00 H new ATOM 0 HA GLU A 25 26.514 11.480 16.911 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.417 8.565 17.764 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.752 9.924 18.818 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.508 10.830 18.436 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.165 9.571 17.266 1.00 0.00 H new ATOM 416 N TYR A 26 28.564 9.167 15.837 1.00 0.00 N ATOM 417 CA TYR A 26 29.948 8.880 15.494 1.00 0.00 C ATOM 418 C TYR A 26 30.239 9.355 14.071 1.00 0.00 C ATOM 419 O TYR A 26 29.555 10.238 13.551 1.00 0.00 O ATOM 420 CB TYR A 26 30.213 7.372 15.596 1.00 0.00 C ATOM 421 CG TYR A 26 30.227 6.831 17.008 1.00 0.00 C ATOM 422 CD1 TYR A 26 29.068 6.360 17.609 1.00 0.00 C ATOM 423 CD2 TYR A 26 31.407 6.779 17.734 1.00 0.00 C ATOM 424 CE1 TYR A 26 29.085 5.853 18.895 1.00 0.00 C ATOM 425 CE2 TYR A 26 31.435 6.277 19.019 1.00 0.00 C ATOM 426 CZ TYR A 26 30.274 5.814 19.595 1.00 0.00 C ATOM 427 OH TYR A 26 30.302 5.309 20.876 1.00 0.00 O ATOM 0 H TYR A 26 27.897 8.486 15.475 1.00 0.00 H new ATOM 0 HA TYR A 26 30.600 9.406 16.191 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.450 6.843 15.025 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.172 7.152 15.127 1.00 0.00 H new ATOM 0 HD1 TYR A 26 28.137 6.390 17.063 1.00 0.00 H new ATOM 0 HD2 TYR A 26 32.321 7.138 17.285 1.00 0.00 H new ATOM 0 HE1 TYR A 26 28.175 5.490 19.349 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.363 6.248 19.570 1.00 0.00 H new ATOM 0 HH TYR A 26 31.217 5.353 21.225 1.00 0.00 H new ATOM 437 N ASP A 27 31.266 8.781 13.456 1.00 0.00 N ATOM 438 CA ASP A 27 31.544 9.021 12.041 1.00 0.00 C ATOM 439 C ASP A 27 31.838 7.696 11.351 1.00 0.00 C ATOM 440 O ASP A 27 32.219 7.650 10.182 1.00 0.00 O ATOM 441 CB ASP A 27 32.729 9.986 11.860 1.00 0.00 C ATOM 442 CG ASP A 27 34.081 9.322 12.059 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.447 9.036 13.217 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.797 9.104 11.059 1.00 0.00 O ATOM 0 H ASP A 27 31.921 8.146 13.913 1.00 0.00 H new ATOM 0 HA ASP A 27 30.666 9.484 11.590 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.688 10.417 10.860 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.629 10.810 12.567 1.00 0.00 H new ATOM 449 N SER A 28 31.626 6.611 12.082 1.00 0.00 N ATOM 450 CA SER A 28 31.976 5.289 11.603 1.00 0.00 C ATOM 451 C SER A 28 30.820 4.314 11.792 1.00 0.00 C ATOM 452 O SER A 28 30.341 4.115 12.911 1.00 0.00 O ATOM 453 CB SER A 28 33.215 4.786 12.351 1.00 0.00 C ATOM 454 OG SER A 28 33.623 3.506 11.892 1.00 0.00 O ATOM 0 H SER A 28 31.211 6.625 13.014 1.00 0.00 H new ATOM 0 HA SER A 28 32.193 5.352 10.537 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.032 5.496 12.221 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.001 4.738 13.419 1.00 0.00 H new ATOM 0 HG SER A 28 34.362 3.607 11.256 1.00 0.00 H new ATOM 460 N GLN A 29 30.363 3.716 10.696 1.00 0.00 N ATOM 461 CA GLN A 29 29.369 2.651 10.772 1.00 0.00 C ATOM 462 C GLN A 29 29.955 1.439 11.479 1.00 0.00 C ATOM 463 O GLN A 29 29.342 0.877 12.381 1.00 0.00 O ATOM 464 CB GLN A 29 28.897 2.230 9.377 1.00 0.00 C ATOM 465 CG GLN A 29 27.901 3.177 8.732 1.00 0.00 C ATOM 466 CD GLN A 29 27.397 2.649 7.398 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.342 1.438 7.178 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.010 3.547 6.507 1.00 0.00 N ATOM 0 H GLN A 29 30.663 3.949 9.749 1.00 0.00 H new ATOM 0 HA GLN A 29 28.516 3.035 11.332 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.766 2.140 8.726 1.00 0.00 H new ATOM 0 HB3 GLN A 29 28.446 1.240 9.444 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.057 3.329 9.405 1.00 0.00 H new ATOM 0 HG3 GLN A 29 28.369 4.150 8.584 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.071 4.541 6.726 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.651 3.245 5.601 1.00 0.00 H new ATOM 477 N TRP A 30 31.162 1.075 11.070 1.00 0.00 N ATOM 478 CA TRP A 30 31.830 -0.140 11.532 1.00 0.00 C ATOM 479 C TRP A 30 31.929 -0.189 13.056 1.00 0.00 C ATOM 480 O TRP A 30 31.529 -1.175 13.682 1.00 0.00 O ATOM 481 CB TRP A 30 33.227 -0.217 10.911 1.00 0.00 C ATOM 482 CG TRP A 30 33.218 -0.073 9.419 1.00 0.00 C ATOM 483 CD1 TRP A 30 33.201 -1.081 8.498 1.00 0.00 C ATOM 484 CD2 TRP A 30 33.225 1.154 8.671 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.192 -0.557 7.227 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.207 0.812 7.308 1.00 0.00 C ATOM 487 CE3 TRP A 30 33.241 2.507 9.027 1.00 0.00 C ATOM 488 CZ2 TRP A 30 33.202 1.776 6.299 1.00 0.00 C ATOM 489 CZ3 TRP A 30 33.238 3.459 8.027 1.00 0.00 C ATOM 490 CH2 TRP A 30 33.218 3.091 6.678 1.00 0.00 C ATOM 0 H TRP A 30 31.712 1.617 10.403 1.00 0.00 H new ATOM 0 HA TRP A 30 31.235 -0.997 11.217 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.853 0.565 11.341 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.683 -1.171 11.175 1.00 0.00 H new ATOM 0 HD1 TRP A 30 33.195 -2.135 8.733 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.177 -1.099 6.363 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.255 2.802 10.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 33.186 1.494 5.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 33.251 4.506 8.291 1.00 0.00 H new ATOM 0 HH2 TRP A 30 33.215 3.860 5.920 1.00 0.00 H new ATOM 501 N ALA A 31 32.453 0.880 13.647 1.00 0.00 N ATOM 502 CA ALA A 31 32.612 0.955 15.093 1.00 0.00 C ATOM 503 C ALA A 31 31.265 0.841 15.794 1.00 0.00 C ATOM 504 O ALA A 31 31.127 0.144 16.802 1.00 0.00 O ATOM 505 CB ALA A 31 33.302 2.254 15.477 1.00 0.00 C ATOM 0 H ALA A 31 32.775 1.707 13.145 1.00 0.00 H new ATOM 0 HA ALA A 31 33.232 0.118 15.414 1.00 0.00 H new ATOM 0 HB1 ALA A 31 33.416 2.299 16.560 1.00 0.00 H new ATOM 0 HB2 ALA A 31 34.285 2.297 15.007 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.701 3.099 15.140 1.00 0.00 H new ATOM 511 N THR A 32 30.273 1.506 15.232 1.00 0.00 N ATOM 512 CA THR A 32 28.940 1.527 15.803 1.00 0.00 C ATOM 513 C THR A 32 28.281 0.145 15.729 1.00 0.00 C ATOM 514 O THR A 32 27.743 -0.347 16.721 1.00 0.00 O ATOM 515 CB THR A 32 28.064 2.563 15.076 1.00 0.00 C ATOM 516 OG1 THR A 32 28.740 3.827 15.044 1.00 0.00 O ATOM 517 CG2 THR A 32 26.721 2.722 15.765 1.00 0.00 C ATOM 0 H THR A 32 30.368 2.044 14.371 1.00 0.00 H new ATOM 0 HA THR A 32 29.032 1.806 16.853 1.00 0.00 H new ATOM 0 HB THR A 32 27.889 2.211 14.059 1.00 0.00 H new ATOM 0 HG1 THR A 32 29.113 3.976 14.150 1.00 0.00 H new ATOM 0 HG21 THR A 32 26.123 3.460 15.230 1.00 0.00 H new ATOM 0 HG22 THR A 32 26.199 1.765 15.769 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.876 3.055 16.791 1.00 0.00 H new ATOM 525 N ILE A 33 28.356 -0.483 14.555 1.00 0.00 N ATOM 526 CA ILE A 33 27.742 -1.790 14.324 1.00 0.00 C ATOM 527 C ILE A 33 28.229 -2.826 15.340 1.00 0.00 C ATOM 528 O ILE A 33 27.438 -3.610 15.867 1.00 0.00 O ATOM 529 CB ILE A 33 28.036 -2.295 12.890 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.334 -1.406 11.860 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.609 -3.750 12.721 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.642 -1.775 10.423 1.00 0.00 C ATOM 0 H ILE A 33 28.841 -0.102 13.742 1.00 0.00 H new ATOM 0 HA ILE A 33 26.666 -1.663 14.445 1.00 0.00 H new ATOM 0 HB ILE A 33 29.112 -2.241 12.725 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.257 -1.464 12.017 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.625 -0.369 12.030 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.827 -4.078 11.705 1.00 0.00 H new ATOM 0 HG22 ILE A 33 28.155 -4.374 13.429 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.539 -3.839 12.909 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.109 -1.101 9.752 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.714 -1.689 10.247 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.325 -2.801 10.235 1.00 0.00 H new ATOM 544 N CYS A 34 29.522 -2.802 15.633 1.00 0.00 N ATOM 545 CA CYS A 34 30.123 -3.762 16.555 1.00 0.00 C ATOM 546 C CYS A 34 29.533 -3.638 17.962 1.00 0.00 C ATOM 547 O CYS A 34 29.470 -4.615 18.709 1.00 0.00 O ATOM 548 CB CYS A 34 31.638 -3.555 16.608 1.00 0.00 C ATOM 549 SG CYS A 34 32.465 -3.705 15.005 1.00 0.00 S ATOM 0 H CYS A 34 30.179 -2.126 15.245 1.00 0.00 H new ATOM 0 HA CYS A 34 29.902 -4.763 16.185 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.844 -2.567 17.019 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.069 -4.283 17.296 1.00 0.00 H new ATOM 0 HG CYS A 34 32.026 -2.781 14.202 1.00 0.00 H new ATOM 555 N SER A 35 29.083 -2.442 18.312 1.00 0.00 N ATOM 556 CA SER A 35 28.564 -2.186 19.648 1.00 0.00 C ATOM 557 C SER A 35 27.060 -2.455 19.711 1.00 0.00 C ATOM 558 O SER A 35 26.500 -2.669 20.787 1.00 0.00 O ATOM 559 CB SER A 35 28.860 -0.736 20.054 1.00 0.00 C ATOM 560 OG SER A 35 28.577 -0.513 21.426 1.00 0.00 O ATOM 0 H SER A 35 29.067 -1.634 17.690 1.00 0.00 H new ATOM 0 HA SER A 35 29.059 -2.862 20.345 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.907 -0.508 19.856 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.265 -0.057 19.443 1.00 0.00 H new ATOM 0 HG SER A 35 28.777 0.419 21.654 1.00 0.00 H new ATOM 566 N ILE A 36 26.409 -2.457 18.555 1.00 0.00 N ATOM 567 CA ILE A 36 24.960 -2.633 18.497 1.00 0.00 C ATOM 568 C ILE A 36 24.582 -4.117 18.463 1.00 0.00 C ATOM 569 O ILE A 36 23.438 -4.485 18.735 1.00 0.00 O ATOM 570 CB ILE A 36 24.360 -1.883 17.282 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.682 -0.391 17.393 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.852 -2.089 17.182 1.00 0.00 C ATOM 573 CD1 ILE A 36 24.130 0.430 16.256 1.00 0.00 C ATOM 0 H ILE A 36 26.858 -2.339 17.647 1.00 0.00 H new ATOM 0 HA ILE A 36 24.537 -2.202 19.404 1.00 0.00 H new ATOM 0 HB ILE A 36 24.808 -2.290 16.375 1.00 0.00 H new ATOM 0 HG12 ILE A 36 24.282 -0.010 18.333 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.764 -0.263 17.431 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.467 -1.548 16.318 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.637 -3.152 17.070 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.373 -1.715 18.087 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.396 1.477 16.400 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.549 0.075 15.314 1.00 0.00 H new ATOM 0 HD13 ILE A 36 23.045 0.332 16.230 1.00 0.00 H new ATOM 585 N ALA A 37 25.557 -4.969 18.171 1.00 0.00 N ATOM 586 CA ALA A 37 25.335 -6.412 18.156 1.00 0.00 C ATOM 587 C ALA A 37 24.735 -6.905 19.484 1.00 0.00 C ATOM 588 O ALA A 37 23.647 -7.488 19.488 1.00 0.00 O ATOM 589 CB ALA A 37 26.626 -7.148 17.821 1.00 0.00 C ATOM 0 H ALA A 37 26.510 -4.687 17.941 1.00 0.00 H new ATOM 0 HA ALA A 37 24.607 -6.633 17.375 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.441 -8.222 17.814 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.979 -6.835 16.839 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.383 -6.915 18.570 1.00 0.00 H new ATOM 595 N PRO A 38 25.398 -6.655 20.639 1.00 0.00 N ATOM 596 CA PRO A 38 24.861 -7.057 21.941 1.00 0.00 C ATOM 597 C PRO A 38 23.739 -6.130 22.405 1.00 0.00 C ATOM 598 O PRO A 38 23.039 -6.414 23.379 1.00 0.00 O ATOM 599 CB PRO A 38 26.066 -6.934 22.871 1.00 0.00 C ATOM 600 CG PRO A 38 26.900 -5.863 22.265 1.00 0.00 C ATOM 601 CD PRO A 38 26.710 -5.982 20.778 1.00 0.00 C ATOM 0 HA PRO A 38 24.424 -8.055 21.916 1.00 0.00 H new ATOM 0 HB2 PRO A 38 25.760 -6.673 23.884 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.614 -7.874 22.936 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.591 -4.880 22.620 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.949 -5.985 22.535 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.711 -5.005 20.296 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.509 -6.565 20.319 1.00 0.00 H new ATOM 609 N LYS A 39 23.577 -5.026 21.691 1.00 0.00 N ATOM 610 CA LYS A 39 22.589 -4.019 22.034 1.00 0.00 C ATOM 611 C LYS A 39 21.209 -4.455 21.549 1.00 0.00 C ATOM 612 O LYS A 39 20.215 -4.318 22.262 1.00 0.00 O ATOM 613 CB LYS A 39 22.995 -2.684 21.407 1.00 0.00 C ATOM 614 CG LYS A 39 22.371 -1.466 22.061 1.00 0.00 C ATOM 615 CD LYS A 39 23.090 -0.201 21.627 1.00 0.00 C ATOM 616 CE LYS A 39 22.688 0.992 22.473 1.00 0.00 C ATOM 617 NZ LYS A 39 23.585 2.152 22.237 1.00 0.00 N ATOM 0 H LYS A 39 24.126 -4.805 20.860 1.00 0.00 H new ATOM 0 HA LYS A 39 22.542 -3.899 23.116 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.080 -2.590 21.454 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.721 -2.694 20.352 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.317 -1.402 21.792 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.418 -1.564 23.146 1.00 0.00 H new ATOM 0 HD2 LYS A 39 24.167 -0.352 21.699 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.866 0.004 20.580 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.660 1.273 22.243 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.716 0.718 23.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.283 2.951 22.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.562 1.890 22.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.539 2.428 21.235 1.00 0.00 H new ATOM 631 N ILE A 40 21.162 -4.997 20.339 1.00 0.00 N ATOM 632 CA ILE A 40 19.929 -5.550 19.794 1.00 0.00 C ATOM 633 C ILE A 40 19.731 -6.980 20.288 1.00 0.00 C ATOM 634 O ILE A 40 18.641 -7.354 20.727 1.00 0.00 O ATOM 635 CB ILE A 40 19.928 -5.532 18.248 1.00 0.00 C ATOM 636 CG1 ILE A 40 20.058 -4.098 17.723 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.666 -6.188 17.698 1.00 0.00 C ATOM 638 CD1 ILE A 40 18.928 -3.181 18.145 1.00 0.00 C ATOM 0 H ILE A 40 21.966 -5.066 19.715 1.00 0.00 H new ATOM 0 HA ILE A 40 19.107 -4.923 20.141 1.00 0.00 H new ATOM 0 HB ILE A 40 20.789 -6.105 17.904 1.00 0.00 H new ATOM 0 HG12 ILE A 40 21.002 -3.679 18.072 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.104 -4.124 16.634 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.688 -6.163 16.609 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.617 -7.223 18.037 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.790 -5.647 18.055 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.094 -2.186 17.733 1.00 0.00 H new ATOM 0 HD12 ILE A 40 17.982 -3.574 17.773 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.894 -3.122 19.233 1.00 0.00 H new ATOM 650 N GLY A 41 20.798 -7.767 20.236 1.00 0.00 N ATOM 651 CA GLY A 41 20.726 -9.145 20.678 1.00 0.00 C ATOM 652 C GLY A 41 21.037 -10.117 19.561 1.00 0.00 C ATOM 653 O GLY A 41 20.307 -11.089 19.350 1.00 0.00 O ATOM 0 H GLY A 41 21.714 -7.474 19.895 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.427 -9.299 21.498 1.00 0.00 H new ATOM 0 HA3 GLY A 41 19.729 -9.349 21.068 1.00 0.00 H new ATOM 657 N CYS A 42 22.115 -9.849 18.840 1.00 0.00 N ATOM 658 CA CYS A 42 22.535 -10.692 17.733 1.00 0.00 C ATOM 659 C CYS A 42 24.042 -10.561 17.526 1.00 0.00 C ATOM 660 O CYS A 42 24.745 -10.016 18.378 1.00 0.00 O ATOM 661 CB CYS A 42 21.777 -10.305 16.458 1.00 0.00 C ATOM 662 SG CYS A 42 21.912 -8.556 16.025 1.00 0.00 S ATOM 0 H CYS A 42 22.720 -9.045 19.005 1.00 0.00 H new ATOM 0 HA CYS A 42 22.304 -11.732 17.966 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.152 -10.904 15.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.724 -10.558 16.583 1.00 0.00 H new ATOM 0 HG CYS A 42 20.911 -8.218 15.267 1.00 0.00 H new ATOM 668 N THR A 43 24.536 -11.069 16.410 1.00 0.00 N ATOM 669 CA THR A 43 25.946 -10.950 16.082 1.00 0.00 C ATOM 670 C THR A 43 26.191 -9.734 15.180 1.00 0.00 C ATOM 671 O THR A 43 25.280 -9.283 14.478 1.00 0.00 O ATOM 672 CB THR A 43 26.466 -12.247 15.425 1.00 0.00 C ATOM 673 OG1 THR A 43 25.509 -12.746 14.484 1.00 0.00 O ATOM 674 CG2 THR A 43 26.744 -13.314 16.472 1.00 0.00 C ATOM 0 H THR A 43 23.981 -11.568 15.715 1.00 0.00 H new ATOM 0 HA THR A 43 26.503 -10.799 17.007 1.00 0.00 H new ATOM 0 HB THR A 43 27.396 -12.009 14.908 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.869 -12.664 13.576 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.109 -14.217 15.983 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.497 -12.950 17.171 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.825 -13.541 17.013 1.00 0.00 H new ATOM 682 N PRO A 44 27.421 -9.177 15.208 1.00 0.00 N ATOM 683 CA PRO A 44 27.762 -7.921 14.514 1.00 0.00 C ATOM 684 C PRO A 44 27.380 -7.895 13.035 1.00 0.00 C ATOM 685 O PRO A 44 26.731 -6.954 12.572 1.00 0.00 O ATOM 686 CB PRO A 44 29.282 -7.839 14.658 1.00 0.00 C ATOM 687 CG PRO A 44 29.583 -8.600 15.897 1.00 0.00 C ATOM 688 CD PRO A 44 28.582 -9.722 15.944 1.00 0.00 C ATOM 0 HA PRO A 44 27.213 -7.085 14.946 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.786 -8.273 13.794 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.617 -6.805 14.737 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.602 -8.986 15.881 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.498 -7.963 16.777 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.969 -10.625 15.472 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.321 -9.985 16.969 1.00 0.00 H new ATOM 696 N GLU A 45 27.765 -8.933 12.299 1.00 0.00 N ATOM 697 CA GLU A 45 27.538 -8.973 10.855 1.00 0.00 C ATOM 698 C GLU A 45 26.049 -8.931 10.505 1.00 0.00 C ATOM 699 O GLU A 45 25.678 -8.536 9.401 1.00 0.00 O ATOM 700 CB GLU A 45 28.219 -10.200 10.223 1.00 0.00 C ATOM 701 CG GLU A 45 28.199 -11.464 11.076 1.00 0.00 C ATOM 702 CD GLU A 45 26.815 -12.041 11.273 1.00 0.00 C ATOM 703 OE1 GLU A 45 26.378 -12.865 10.441 1.00 0.00 O ATOM 704 OE2 GLU A 45 26.161 -11.688 12.270 1.00 0.00 O ATOM 0 H GLU A 45 28.235 -9.756 12.676 1.00 0.00 H new ATOM 0 HA GLU A 45 27.992 -8.076 10.434 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.733 -10.415 9.271 1.00 0.00 H new ATOM 0 HB3 GLU A 45 29.256 -9.946 10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 45 28.834 -12.217 10.609 1.00 0.00 H new ATOM 0 HG3 GLU A 45 28.632 -11.241 12.051 1.00 0.00 H new ATOM 711 N THR A 46 25.204 -9.308 11.459 1.00 0.00 N ATOM 712 CA THR A 46 23.765 -9.307 11.254 1.00 0.00 C ATOM 713 C THR A 46 23.246 -7.880 11.071 1.00 0.00 C ATOM 714 O THR A 46 22.358 -7.632 10.254 1.00 0.00 O ATOM 715 CB THR A 46 23.040 -9.979 12.438 1.00 0.00 C ATOM 716 OG1 THR A 46 23.622 -11.264 12.696 1.00 0.00 O ATOM 717 CG2 THR A 46 21.559 -10.149 12.145 1.00 0.00 C ATOM 0 H THR A 46 25.496 -9.619 12.386 1.00 0.00 H new ATOM 0 HA THR A 46 23.558 -9.877 10.348 1.00 0.00 H new ATOM 0 HB THR A 46 23.151 -9.338 13.312 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.438 -11.367 12.163 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.072 -10.625 12.996 1.00 0.00 H new ATOM 0 HG22 THR A 46 21.108 -9.172 11.969 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.432 -10.772 11.259 1.00 0.00 H new ATOM 725 N LEU A 47 23.832 -6.942 11.809 1.00 0.00 N ATOM 726 CA LEU A 47 23.440 -5.542 11.700 1.00 0.00 C ATOM 727 C LEU A 47 23.770 -5.012 10.319 1.00 0.00 C ATOM 728 O LEU A 47 22.952 -4.345 9.692 1.00 0.00 O ATOM 729 CB LEU A 47 24.130 -4.671 12.759 1.00 0.00 C ATOM 730 CG LEU A 47 23.654 -4.848 14.204 1.00 0.00 C ATOM 731 CD1 LEU A 47 22.138 -4.776 14.290 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.169 -6.150 14.790 1.00 0.00 C ATOM 0 H LEU A 47 24.575 -7.124 12.484 1.00 0.00 H new ATOM 0 HA LEU A 47 22.364 -5.492 11.868 1.00 0.00 H new ATOM 0 HB2 LEU A 47 25.200 -4.875 12.725 1.00 0.00 H new ATOM 0 HB3 LEU A 47 23.996 -3.626 12.481 1.00 0.00 H new ATOM 0 HG LEU A 47 24.063 -4.028 14.795 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.826 -4.905 15.326 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.799 -3.806 13.926 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.701 -5.566 13.679 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.817 -6.251 15.817 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.802 -6.987 14.196 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.259 -6.148 14.779 1.00 0.00 H new ATOM 744 N ARG A 48 24.965 -5.339 9.836 1.00 0.00 N ATOM 745 CA ARG A 48 25.416 -4.865 8.535 1.00 0.00 C ATOM 746 C ARG A 48 24.514 -5.410 7.428 1.00 0.00 C ATOM 747 O ARG A 48 24.239 -4.718 6.447 1.00 0.00 O ATOM 748 CB ARG A 48 26.876 -5.259 8.286 1.00 0.00 C ATOM 749 CG ARG A 48 27.457 -4.639 7.024 1.00 0.00 C ATOM 750 CD ARG A 48 28.957 -4.865 6.910 1.00 0.00 C ATOM 751 NE ARG A 48 29.303 -6.280 6.767 1.00 0.00 N ATOM 752 CZ ARG A 48 29.563 -6.865 5.596 1.00 0.00 C ATOM 753 NH1 ARG A 48 29.476 -6.170 4.469 1.00 0.00 N ATOM 754 NH2 ARG A 48 29.911 -8.146 5.549 1.00 0.00 N ATOM 0 H ARG A 48 25.637 -5.930 10.327 1.00 0.00 H new ATOM 0 HA ARG A 48 25.355 -3.777 8.527 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.478 -4.956 9.142 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.946 -6.344 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.960 -5.063 6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.251 -3.569 7.019 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.340 -4.312 6.052 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.450 -4.462 7.795 1.00 0.00 H new ATOM 0 HE ARG A 48 29.348 -6.852 7.611 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.210 -5.186 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 48 29.675 -6.620 3.576 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.981 -8.688 6.411 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.109 -8.588 4.651 1.00 0.00 H new ATOM 768 N VAL A 49 24.049 -6.646 7.601 1.00 0.00 N ATOM 769 CA VAL A 49 23.102 -7.243 6.666 1.00 0.00 C ATOM 770 C VAL A 49 21.793 -6.458 6.666 1.00 0.00 C ATOM 771 O VAL A 49 21.300 -6.059 5.610 1.00 0.00 O ATOM 772 CB VAL A 49 22.818 -8.725 7.005 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.748 -9.296 6.086 1.00 0.00 C ATOM 774 CG2 VAL A 49 24.092 -9.552 6.908 1.00 0.00 C ATOM 0 H VAL A 49 24.313 -7.251 8.379 1.00 0.00 H new ATOM 0 HA VAL A 49 23.554 -7.203 5.675 1.00 0.00 H new ATOM 0 HB VAL A 49 22.451 -8.771 8.030 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.566 -10.339 6.344 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.826 -8.727 6.203 1.00 0.00 H new ATOM 0 HG13 VAL A 49 22.085 -9.232 5.051 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.870 -10.591 7.150 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.488 -9.492 5.894 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.831 -9.165 7.610 1.00 0.00 H new ATOM 784 N TRP A 50 21.251 -6.215 7.856 1.00 0.00 N ATOM 785 CA TRP A 50 19.993 -5.484 7.994 1.00 0.00 C ATOM 786 C TRP A 50 20.111 -4.064 7.444 1.00 0.00 C ATOM 787 O TRP A 50 19.187 -3.562 6.801 1.00 0.00 O ATOM 788 CB TRP A 50 19.536 -5.452 9.455 1.00 0.00 C ATOM 789 CG TRP A 50 19.051 -6.780 9.959 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.622 -7.833 9.202 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.930 -7.195 11.325 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.244 -8.875 10.012 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.421 -8.509 11.319 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.202 -6.583 12.554 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.178 -9.218 12.492 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.962 -7.291 13.718 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.454 -8.595 13.680 1.00 0.00 C ATOM 0 H TRP A 50 21.663 -6.514 8.740 1.00 0.00 H new ATOM 0 HA TRP A 50 19.242 -6.013 7.407 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.364 -5.116 10.079 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.737 -4.718 9.562 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.585 -7.844 8.123 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.889 -9.776 9.692 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.592 -5.577 12.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.786 -10.224 12.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.170 -6.830 14.672 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.276 -9.120 14.607 1.00 0.00 H new ATOM 808 N VAL A 51 21.250 -3.419 7.692 1.00 0.00 N ATOM 809 CA VAL A 51 21.504 -2.087 7.153 1.00 0.00 C ATOM 810 C VAL A 51 21.466 -2.112 5.626 1.00 0.00 C ATOM 811 O VAL A 51 20.856 -1.243 4.998 1.00 0.00 O ATOM 812 CB VAL A 51 22.861 -1.519 7.632 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.172 -0.192 6.950 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.857 -1.338 9.142 1.00 0.00 C ATOM 0 H VAL A 51 22.008 -3.797 8.261 1.00 0.00 H new ATOM 0 HA VAL A 51 20.715 -1.433 7.526 1.00 0.00 H new ATOM 0 HB VAL A 51 23.637 -2.234 7.361 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.131 0.184 7.306 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.217 -0.339 5.871 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.390 0.530 7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.819 -0.938 9.463 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.064 -0.646 9.423 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.686 -2.301 9.623 1.00 0.00 H new ATOM 824 N ARG A 52 22.097 -3.122 5.043 1.00 0.00 N ATOM 825 CA ARG A 52 22.093 -3.303 3.595 1.00 0.00 C ATOM 826 C ARG A 52 20.686 -3.586 3.081 1.00 0.00 C ATOM 827 O ARG A 52 20.267 -3.040 2.058 1.00 0.00 O ATOM 828 CB ARG A 52 23.036 -4.440 3.199 1.00 0.00 C ATOM 829 CG ARG A 52 24.470 -3.994 2.962 1.00 0.00 C ATOM 830 CD ARG A 52 24.574 -3.126 1.719 1.00 0.00 C ATOM 831 NE ARG A 52 23.992 -3.791 0.549 1.00 0.00 N ATOM 832 CZ ARG A 52 24.278 -3.487 -0.715 1.00 0.00 C ATOM 833 NH1 ARG A 52 25.118 -2.499 -1.006 1.00 0.00 N ATOM 834 NH2 ARG A 52 23.704 -4.171 -1.696 1.00 0.00 N ATOM 0 H ARG A 52 22.621 -3.833 5.553 1.00 0.00 H new ATOM 0 HA ARG A 52 22.442 -2.377 3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.026 -5.197 3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.658 -4.914 2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 52 24.829 -3.439 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.113 -4.868 2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.063 -2.179 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 52 25.621 -2.893 1.523 1.00 0.00 H new ATOM 0 HE ARG A 52 23.320 -4.540 0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.553 -1.962 -0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 52 25.327 -2.278 -1.979 1.00 0.00 H new ATOM 0 HH21 ARG A 52 23.050 -4.923 -1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 52 23.917 -3.945 -2.668 1.00 0.00 H new ATOM 848 N GLN A 53 19.955 -4.434 3.796 1.00 0.00 N ATOM 849 CA GLN A 53 18.581 -4.751 3.427 1.00 0.00 C ATOM 850 C GLN A 53 17.730 -3.488 3.399 1.00 0.00 C ATOM 851 O GLN A 53 16.997 -3.248 2.442 1.00 0.00 O ATOM 852 CB GLN A 53 17.963 -5.762 4.393 1.00 0.00 C ATOM 853 CG GLN A 53 18.623 -7.128 4.359 1.00 0.00 C ATOM 854 CD GLN A 53 17.930 -8.124 5.267 1.00 0.00 C ATOM 855 OE1 GLN A 53 17.340 -7.752 6.280 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.004 -9.398 4.917 1.00 0.00 N ATOM 0 H GLN A 53 20.290 -4.913 4.632 1.00 0.00 H new ATOM 0 HA GLN A 53 18.604 -5.194 2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.024 -5.365 5.406 1.00 0.00 H new ATOM 0 HB3 GLN A 53 16.905 -5.875 4.158 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.617 -7.506 3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 53 19.667 -7.032 4.658 1.00 0.00 H new ATOM 0 HE21 GLN A 53 18.503 -9.666 4.069 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.562 -10.112 5.496 1.00 0.00 H new ATOM 865 N HIS A 54 17.859 -2.669 4.436 1.00 0.00 N ATOM 866 CA HIS A 54 17.076 -1.443 4.537 1.00 0.00 C ATOM 867 C HIS A 54 17.565 -0.391 3.538 1.00 0.00 C ATOM 868 O HIS A 54 16.830 0.530 3.182 1.00 0.00 O ATOM 869 CB HIS A 54 17.126 -0.891 5.963 1.00 0.00 C ATOM 870 CG HIS A 54 16.202 0.264 6.206 1.00 0.00 C ATOM 871 ND1 HIS A 54 14.852 0.114 6.438 1.00 0.00 N ATOM 872 CD2 HIS A 54 16.445 1.595 6.255 1.00 0.00 C ATOM 873 CE1 HIS A 54 14.307 1.301 6.621 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.250 2.217 6.515 1.00 0.00 N ATOM 0 H HIS A 54 18.496 -2.830 5.216 1.00 0.00 H new ATOM 0 HA HIS A 54 16.042 -1.684 4.292 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.880 -1.692 6.660 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.147 -0.579 6.184 1.00 0.00 H new ATOM 0 HD2 HIS A 54 17.401 2.077 6.115 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.263 1.491 6.824 1.00 0.00 H new ATOM 0 HE2 HIS A 54 15.113 3.223 6.611 1.00 0.00 H new ATOM 883 N GLU A 55 18.800 -0.541 3.078 1.00 0.00 N ATOM 884 CA GLU A 55 19.363 0.378 2.098 1.00 0.00 C ATOM 885 C GLU A 55 18.727 0.126 0.731 1.00 0.00 C ATOM 886 O GLU A 55 18.605 1.031 -0.090 1.00 0.00 O ATOM 887 CB GLU A 55 20.886 0.225 2.046 1.00 0.00 C ATOM 888 CG GLU A 55 21.592 1.299 1.239 1.00 0.00 C ATOM 889 CD GLU A 55 23.058 1.422 1.604 1.00 0.00 C ATOM 890 OE1 GLU A 55 23.860 0.559 1.192 1.00 0.00 O ATOM 891 OE2 GLU A 55 23.413 2.378 2.331 1.00 0.00 O ATOM 0 H GLU A 55 19.430 -1.289 3.367 1.00 0.00 H new ATOM 0 HA GLU A 55 19.143 1.405 2.391 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.276 0.236 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.128 -0.750 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.502 1.070 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.098 2.257 1.402 1.00 0.00 H new