USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 330 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 7 THR OG1 : rot -22:sc= 0.222 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.606 USER MOD Single : A 18 GLN : amide:sc= -0.408 K(o=-0.41,f=-4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.685 K(o=-0.68,f=-5.2!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -88:sc= 1.28 USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 11.376 5.939 4.662 1.00 25.00 N ATOM 99 CA THR A 7 12.163 5.973 5.881 1.00 25.00 C ATOM 100 C THR A 7 11.938 7.314 6.558 1.00 25.00 C ATOM 101 O THR A 7 11.587 8.302 5.910 1.00 25.00 O ATOM 102 CB THR A 7 13.667 5.810 5.574 1.00 25.00 C ATOM 103 OG1 THR A 7 14.040 6.719 4.535 1.00 25.00 O ATOM 104 CG2 THR A 7 13.974 4.406 5.101 1.00 25.00 C ATOM 0 HA THR A 7 11.854 5.152 6.527 1.00 25.00 H new ATOM 0 HB THR A 7 14.223 6.013 6.489 1.00 25.00 H new ATOM 0 HG1 THR A 7 13.244 6.977 4.024 1.00 25.00 H new ATOM 0 HG21 THR A 7 15.040 4.318 4.891 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.696 3.692 5.876 1.00 25.00 H new ATOM 0 HG23 THR A 7 13.407 4.196 4.194 1.00 25.00 H new ATOM 112 N LEU A 8 12.132 7.340 7.867 1.00 25.00 N ATOM 113 CA LEU A 8 11.993 8.553 8.658 1.00 25.00 C ATOM 114 C LEU A 8 13.190 8.732 9.521 1.00 25.00 C ATOM 115 O LEU A 8 13.691 7.792 10.128 1.00 25.00 O ATOM 116 CB LEU A 8 10.816 8.487 9.606 1.00 25.00 C ATOM 117 CG LEU A 8 9.443 8.339 9.005 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.427 8.128 10.054 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.067 9.568 8.172 1.00 25.00 C ATOM 0 H LEU A 8 12.391 6.518 8.413 1.00 25.00 H new ATOM 0 HA LEU A 8 11.861 9.367 7.945 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.978 7.649 10.284 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.822 9.393 10.212 1.00 25.00 H new ATOM 0 HG LEU A 8 9.469 7.466 8.353 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.445 8.024 9.593 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.663 7.222 10.613 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.421 8.981 10.732 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.071 9.431 7.751 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.074 10.454 8.807 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.788 9.694 7.364 1.00 25.00 H new ATOM 131 N CYS A 9 13.586 9.976 9.645 1.00 25.00 N ATOM 132 CA CYS A 9 14.736 10.327 10.465 1.00 25.00 C ATOM 133 C CYS A 9 14.759 11.827 10.705 1.00 25.00 C ATOM 134 O CYS A 9 13.901 12.544 10.214 1.00 25.00 O ATOM 135 CB CYS A 9 16.023 9.891 9.752 1.00 25.00 C ATOM 136 SG CYS A 9 17.198 9.017 10.841 1.00 25.00 S ATOM 0 H CYS A 9 13.132 10.768 9.190 1.00 25.00 H new ATOM 0 HA CYS A 9 14.666 9.817 11.426 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.764 9.242 8.915 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.513 10.770 9.333 1.00 25.00 H new ATOM 141 N GLY A 10 15.734 12.299 11.469 1.00 25.00 N ATOM 142 CA GLY A 10 15.937 13.737 11.632 1.00 25.00 C ATOM 143 C GLY A 10 14.773 14.531 12.190 1.00 25.00 C ATOM 144 O GLY A 10 14.622 15.710 11.918 1.00 25.00 O ATOM 0 H GLY A 10 16.394 11.715 11.983 1.00 25.00 H new ATOM 0 HA2 GLY A 10 16.796 13.887 12.286 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.199 14.156 10.660 1.00 25.00 H new ATOM 148 N GLY A 11 13.931 13.860 12.952 1.00 25.00 N ATOM 149 CA GLY A 11 12.756 14.499 13.535 1.00 25.00 C ATOM 150 C GLY A 11 11.461 14.185 12.807 1.00 25.00 C ATOM 151 O GLY A 11 10.392 14.268 13.402 1.00 25.00 O ATOM 0 H GLY A 11 14.034 12.872 13.185 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.662 14.186 14.575 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.906 15.579 13.540 1.00 25.00 H new ATOM 155 N GLU A 12 11.541 13.732 11.560 1.00 25.00 N ATOM 156 CA GLU A 12 10.339 13.315 10.821 1.00 25.00 C ATOM 157 C GLU A 12 9.719 12.143 11.565 1.00 25.00 C ATOM 158 O GLU A 12 8.503 11.991 11.654 1.00 25.00 O ATOM 159 CB GLU A 12 10.702 12.819 9.420 1.00 25.00 C ATOM 160 CG GLU A 12 11.428 13.810 8.523 1.00 25.00 C ATOM 161 CD GLU A 12 12.113 13.129 7.373 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.606 12.031 7.445 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.120 13.820 6.291 1.00 25.00 O ATOM 0 H GLU A 12 12.413 13.642 11.038 1.00 25.00 H new ATOM 0 HA GLU A 12 9.662 14.165 10.742 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.324 11.930 9.522 1.00 25.00 H new ATOM 0 HB3 GLU A 12 9.785 12.510 8.918 1.00 25.00 H new ATOM 0 HG2 GLU A 12 10.716 14.541 8.140 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.164 14.359 9.110 1.00 25.00 H new ATOM 170 N LEU A 13 10.596 11.314 12.110 1.00 25.00 N ATOM 171 CA LEU A 13 10.194 10.128 12.845 1.00 25.00 C ATOM 172 C LEU A 13 9.407 10.513 14.093 1.00 25.00 C ATOM 173 O LEU A 13 8.375 9.931 14.386 1.00 25.00 O ATOM 174 CB LEU A 13 11.446 9.319 13.201 1.00 25.00 C ATOM 175 CG LEU A 13 11.264 7.910 13.786 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.191 7.091 13.061 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.614 7.200 13.698 1.00 25.00 C ATOM 0 H LEU A 13 11.606 11.446 12.054 1.00 25.00 H new ATOM 0 HA LEU A 13 9.539 9.514 12.227 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.050 9.228 12.298 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.026 9.903 13.916 1.00 25.00 H new ATOM 0 HG LEU A 13 10.923 8.003 14.817 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.111 6.107 13.522 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.232 7.604 13.132 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.465 6.979 12.012 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.523 6.193 14.106 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.928 7.142 12.656 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.356 7.757 14.270 1.00 25.00 H new ATOM 189 N VAL A 14 9.877 11.540 14.789 1.00 25.00 N ATOM 190 CA VAL A 14 9.199 12.048 15.983 1.00 25.00 C ATOM 191 C VAL A 14 7.834 12.588 15.598 1.00 25.00 C ATOM 192 O VAL A 14 6.851 12.290 16.255 1.00 25.00 O ATOM 193 CB VAL A 14 10.047 13.172 16.669 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.239 13.942 17.731 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.290 12.556 17.314 1.00 25.00 C ATOM 0 H VAL A 14 10.731 12.043 14.548 1.00 25.00 H new ATOM 0 HA VAL A 14 9.081 11.230 16.694 1.00 25.00 H new ATOM 0 HB VAL A 14 10.338 13.884 15.897 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.868 14.711 18.180 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.373 14.409 17.261 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.903 13.251 18.504 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.879 13.340 17.791 1.00 25.00 H new ATOM 0 HG22 VAL A 14 10.987 11.824 18.062 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.891 12.065 16.549 1.00 25.00 H new ATOM 205 N ASP A 15 7.760 13.342 14.512 1.00 25.00 N ATOM 206 CA ASP A 15 6.484 13.908 14.085 1.00 25.00 C ATOM 207 C ASP A 15 5.479 12.817 13.735 1.00 25.00 C ATOM 208 O ASP A 15 4.314 12.915 14.083 1.00 25.00 O ATOM 209 CB ASP A 15 6.679 14.834 12.889 1.00 25.00 C ATOM 210 CG ASP A 15 5.410 15.534 12.491 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.014 15.576 11.365 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.793 16.106 13.482 1.00 25.00 O ATOM 0 H ASP A 15 8.554 13.575 13.916 1.00 25.00 H new ATOM 0 HA ASP A 15 6.087 14.483 14.921 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.440 15.577 13.129 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.052 14.256 12.043 1.00 25.00 H new ATOM 217 N THR A 16 5.937 11.750 13.099 1.00 25.00 N ATOM 218 CA THR A 16 5.045 10.642 12.776 1.00 25.00 C ATOM 219 C THR A 16 4.593 9.909 14.045 1.00 25.00 C ATOM 220 O THR A 16 3.433 9.541 14.174 1.00 25.00 O ATOM 221 CB THR A 16 5.736 9.663 11.829 1.00 25.00 C ATOM 222 OG1 THR A 16 6.222 10.386 10.693 1.00 25.00 O ATOM 223 CG2 THR A 16 4.779 8.603 11.336 1.00 25.00 C ATOM 0 H THR A 16 6.904 11.626 12.799 1.00 25.00 H new ATOM 0 HA THR A 16 4.164 11.054 12.285 1.00 25.00 H new ATOM 0 HB THR A 16 6.548 9.180 12.373 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.004 10.916 10.953 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.303 7.923 10.664 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.387 8.043 12.185 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.955 9.077 10.802 1.00 25.00 H new ATOM 231 N LEU A 17 5.487 9.736 15.005 1.00 25.00 N ATOM 232 CA LEU A 17 5.126 9.105 16.280 1.00 25.00 C ATOM 233 C LEU A 17 4.097 9.955 17.036 1.00 25.00 C ATOM 234 O LEU A 17 3.156 9.426 17.624 1.00 25.00 O ATOM 235 CB LEU A 17 6.382 8.865 17.120 1.00 25.00 C ATOM 236 CG LEU A 17 7.200 7.641 16.673 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.675 7.823 16.943 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.705 6.373 17.380 1.00 25.00 C ATOM 0 H LEU A 17 6.464 10.019 14.934 1.00 25.00 H new ATOM 0 HA LEU A 17 4.663 8.139 16.078 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.015 9.751 17.072 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.092 8.736 18.163 1.00 25.00 H new ATOM 0 HG LEU A 17 7.059 7.538 15.597 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.217 6.937 16.613 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.039 8.695 16.400 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.834 7.969 18.011 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.296 5.518 17.051 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.810 6.493 18.458 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.656 6.205 17.134 1.00 25.00 H new ATOM 250 N GLN A 18 4.234 11.271 16.952 1.00 25.00 N ATOM 251 CA GLN A 18 3.257 12.195 17.537 1.00 25.00 C ATOM 252 C GLN A 18 1.921 12.134 16.790 1.00 25.00 C ATOM 253 O GLN A 18 0.888 12.453 17.347 1.00 25.00 O ATOM 254 CB GLN A 18 3.786 13.634 17.477 1.00 25.00 C ATOM 255 CG GLN A 18 4.971 13.899 18.394 1.00 25.00 C ATOM 256 CD GLN A 18 5.633 15.236 18.127 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.923 15.590 16.992 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.904 15.970 19.171 1.00 25.00 N ATOM 0 H GLN A 18 5.015 11.730 16.483 1.00 25.00 H new ATOM 0 HA GLN A 18 3.102 11.895 18.573 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.076 13.860 16.451 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.978 14.318 17.738 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.637 13.865 19.431 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.706 13.104 18.270 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.648 15.645 20.103 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.372 16.869 19.055 1.00 25.00 H new ATOM 267 N PHE A 19 1.936 11.736 15.529 1.00 25.00 N ATOM 268 CA PHE A 19 0.705 11.646 14.748 1.00 25.00 C ATOM 269 C PHE A 19 -0.096 10.377 15.067 1.00 25.00 C ATOM 270 O PHE A 19 -1.308 10.432 15.223 1.00 25.00 O ATOM 271 CB PHE A 19 1.034 11.687 13.252 1.00 25.00 C ATOM 272 CG PHE A 19 -0.181 11.709 12.368 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.699 10.512 11.836 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.823 12.925 12.067 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.851 10.524 11.011 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.978 12.950 11.244 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.491 11.747 10.715 1.00 25.00 C ATOM 0 H PHE A 19 2.781 11.470 15.022 1.00 25.00 H new ATOM 0 HA PHE A 19 0.085 12.501 15.018 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.639 12.570 13.046 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.642 10.818 12.998 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.212 9.574 12.060 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.432 13.849 12.467 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.239 9.599 10.609 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.464 13.889 11.023 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.369 11.762 10.087 1.00 25.00 H new ATOM 287 N VAL A 20 0.574 9.233 15.146 1.00 25.00 N ATOM 288 CA VAL A 20 -0.127 7.948 15.331 1.00 25.00 C ATOM 289 C VAL A 20 -0.688 7.756 16.741 1.00 25.00 C ATOM 290 O VAL A 20 -1.555 6.909 16.953 1.00 25.00 O ATOM 291 CB VAL A 20 0.790 6.734 14.988 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.336 6.873 13.588 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.935 6.612 15.978 1.00 25.00 C ATOM 0 H VAL A 20 1.590 9.158 15.087 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.966 7.988 14.636 1.00 25.00 H new ATOM 0 HB VAL A 20 0.186 5.829 15.052 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.975 6.020 13.360 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.510 6.908 12.877 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.918 7.792 13.514 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.556 5.757 15.712 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.537 7.520 15.951 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.535 6.471 16.982 1.00 25.00 H new ATOM 303 N CYS A 21 -0.165 8.510 17.699 1.00 25.00 N ATOM 304 CA CYS A 21 -0.590 8.386 19.110 1.00 25.00 C ATOM 305 C CYS A 21 -0.826 9.705 19.849 1.00 25.00 C ATOM 306 O CYS A 21 -1.105 9.710 21.050 1.00 25.00 O ATOM 307 CB CYS A 21 0.427 7.541 19.874 1.00 25.00 C ATOM 308 SG CYS A 21 0.237 5.785 19.440 1.00 25.00 S ATOM 0 H CYS A 21 0.553 9.216 17.538 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.568 7.906 19.074 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.438 7.874 19.638 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.289 7.675 20.947 1.00 25.00 H new ATOM 313 N GLY A 22 -0.750 10.818 19.143 1.00 25.00 N ATOM 314 CA GLY A 22 -1.012 12.105 19.763 1.00 25.00 C ATOM 315 C GLY A 22 0.071 12.536 20.734 1.00 25.00 C ATOM 316 O GLY A 22 1.211 12.065 20.707 1.00 25.00 O ATOM 0 H GLY A 22 -0.512 10.859 18.152 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.114 12.861 18.985 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.965 12.059 20.290 1.00 25.00 H new ATOM 320 N ASP A 23 -0.312 13.425 21.634 1.00 25.00 N ATOM 321 CA ASP A 23 0.578 13.956 22.672 1.00 25.00 C ATOM 322 C ASP A 23 0.765 12.968 23.825 1.00 25.00 C ATOM 323 O ASP A 23 1.450 13.259 24.799 1.00 25.00 O ATOM 324 CB ASP A 23 0.002 15.263 23.229 1.00 25.00 C ATOM 325 CG ASP A 23 -1.232 15.035 24.100 1.00 25.00 C ATOM 326 OD1 ASP A 23 -1.388 15.741 25.111 1.00 25.00 O ATOM 327 OD2 ASP A 23 -2.052 14.140 23.781 1.00 25.00 O ATOM 0 H ASP A 23 -1.257 13.807 21.672 1.00 25.00 H new ATOM 0 HA ASP A 23 1.549 14.131 22.210 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.767 15.773 23.815 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -0.258 15.923 22.402 1.00 25.00 H new ATOM 332 N ARG A 24 0.126 11.810 23.721 1.00 25.00 N ATOM 333 CA ARG A 24 0.145 10.803 24.790 1.00 25.00 C ATOM 334 C ARG A 24 1.530 10.192 24.993 1.00 25.00 C ATOM 335 O ARG A 24 1.807 9.605 26.035 1.00 25.00 O ATOM 336 CB ARG A 24 -0.859 9.694 24.473 1.00 25.00 C ATOM 337 CG ARG A 24 -2.316 10.169 24.282 1.00 25.00 C ATOM 338 CD ARG A 24 -2.939 10.706 25.575 1.00 25.00 C ATOM 339 NE ARG A 24 -2.855 12.174 25.685 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.290 12.893 26.713 1.00 25.00 C ATOM 341 NH1 ARG A 24 -3.864 12.343 27.757 1.00 25.00 N ATOM 342 NH2 ARG A 24 -3.149 14.185 26.697 1.00 25.00 N ATOM 0 H ARG A 24 -0.418 11.537 22.902 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.129 11.310 25.715 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.538 9.182 23.566 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.834 8.961 25.279 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.343 10.948 23.520 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.918 9.340 23.911 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -3.985 10.402 25.622 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.437 10.253 26.430 1.00 25.00 H new ATOM 0 HE ARG A 24 -2.428 12.678 24.908 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -3.988 11.331 27.797 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.186 12.927 28.529 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.707 14.640 25.898 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.481 14.744 27.483 1.00 25.00 H new ATOM 356 N GLY A 25 2.403 10.369 24.014 1.00 25.00 N ATOM 357 CA GLY A 25 3.786 9.942 24.148 1.00 25.00 C ATOM 358 C GLY A 25 4.103 8.577 23.571 1.00 25.00 C ATOM 359 O GLY A 25 3.219 7.790 23.217 1.00 25.00 O ATOM 0 H GLY A 25 2.179 10.805 23.119 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.425 10.680 23.663 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.047 9.940 25.206 1.00 25.00 H new ATOM 363 N PHE A 26 5.395 8.310 23.454 1.00 25.00 N ATOM 364 CA PHE A 26 5.897 7.083 22.850 1.00 25.00 C ATOM 365 C PHE A 26 7.326 6.834 23.319 1.00 25.00 C ATOM 366 O PHE A 26 7.978 7.721 23.871 1.00 25.00 O ATOM 367 CB PHE A 26 5.870 7.218 21.324 1.00 25.00 C ATOM 368 CG PHE A 26 6.460 8.504 20.831 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.629 9.618 20.595 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.845 8.624 20.610 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.174 10.840 20.157 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.402 9.844 20.165 1.00 25.00 C ATOM 373 CZ PHE A 26 7.565 10.953 19.939 1.00 25.00 C ATOM 0 H PHE A 26 6.129 8.941 23.777 1.00 25.00 H new ATOM 0 HA PHE A 26 5.268 6.244 23.149 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.415 6.384 20.883 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.839 7.143 20.978 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.564 9.533 20.752 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.489 7.774 20.782 1.00 25.00 H new ATOM 0 HE1 PHE A 26 5.529 11.690 19.988 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.466 9.925 19.999 1.00 25.00 H new ATOM 0 HZ PHE A 26 7.985 11.888 19.600 1.00 25.00 H new ATOM 383 N TYR A 27 7.805 5.629 23.072 1.00 25.00 N ATOM 384 CA TYR A 27 9.171 5.232 23.375 1.00 25.00 C ATOM 385 C TYR A 27 9.967 5.338 22.079 1.00 25.00 C ATOM 386 O TYR A 27 9.381 5.426 21.010 1.00 25.00 O ATOM 387 CB TYR A 27 9.181 3.781 23.855 1.00 25.00 C ATOM 388 CG TYR A 27 8.477 3.557 25.178 1.00 25.00 C ATOM 389 CD1 TYR A 27 9.168 3.731 26.396 1.00 25.00 C ATOM 390 CD2 TYR A 27 7.117 3.155 25.229 1.00 25.00 C ATOM 391 CE1 TYR A 27 8.521 3.509 27.641 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.478 2.922 26.475 1.00 25.00 C ATOM 393 CZ TYR A 27 7.183 3.100 27.664 1.00 25.00 C ATOM 394 OH TYR A 27 6.554 2.871 28.860 1.00 25.00 O ATOM 0 H TYR A 27 7.249 4.886 22.649 1.00 25.00 H new ATOM 0 HA TYR A 27 9.599 5.865 24.152 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.710 3.156 23.096 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.215 3.448 23.946 1.00 25.00 H new ATOM 0 HD1 TYR A 27 10.204 4.037 26.381 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.563 3.025 24.311 1.00 25.00 H new ATOM 0 HE1 TYR A 27 9.059 3.655 28.566 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.445 2.607 26.502 1.00 25.00 H new ATOM 0 HH TYR A 27 5.628 2.595 28.695 1.00 25.00 H new ATOM 404 N PHE A 28 11.293 5.255 22.146 1.00 25.00 N ATOM 405 CA PHE A 28 12.092 5.244 20.926 1.00 25.00 C ATOM 406 C PHE A 28 12.803 3.921 20.897 1.00 25.00 C ATOM 407 O PHE A 28 12.872 3.273 19.880 1.00 25.00 O ATOM 408 CB PHE A 28 13.095 6.398 20.896 1.00 25.00 C ATOM 409 CG PHE A 28 13.006 7.236 19.650 1.00 25.00 C ATOM 410 CD1 PHE A 28 14.035 7.206 18.687 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.882 8.054 19.424 1.00 25.00 C ATOM 412 CE1 PHE A 28 13.945 7.992 17.507 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.781 8.837 18.248 1.00 25.00 C ATOM 414 CZ PHE A 28 12.811 8.803 17.288 1.00 25.00 C ATOM 0 H PHE A 28 11.827 5.196 23.013 1.00 25.00 H new ATOM 0 HA PHE A 28 11.455 5.374 20.051 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.931 7.035 21.765 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.104 5.995 20.982 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.900 6.580 18.848 1.00 25.00 H new ATOM 0 HD2 PHE A 28 11.088 8.085 20.156 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.743 7.969 16.779 1.00 25.00 H new ATOM 0 HE2 PHE A 28 10.914 9.460 18.087 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.733 9.395 16.388 1.00 25.00 H new ATOM 424 N ASN A 29 13.295 3.507 22.049 1.00 25.00 N ATOM 425 CA ASN A 29 14.000 2.241 22.189 1.00 25.00 C ATOM 426 C ASN A 29 13.580 1.469 23.424 1.00 25.00 C ATOM 427 O ASN A 29 14.288 0.590 23.893 1.00 25.00 O ATOM 428 CB ASN A 29 15.511 2.486 22.173 1.00 25.00 C ATOM 429 CG ASN A 29 15.973 3.558 23.153 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.196 4.135 23.906 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.241 3.851 23.111 1.00 25.00 N ATOM 0 H ASN A 29 13.219 4.037 22.917 1.00 25.00 H new ATOM 0 HA ASN A 29 13.729 1.616 21.338 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.023 1.552 22.404 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.812 2.774 21.166 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.616 4.581 23.717 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.859 3.351 22.472 1.00 25.00 H new ATOM 438 N ARG A 30 12.376 1.779 23.891 1.00 25.00 N ATOM 439 CA ARG A 30 11.717 1.057 24.998 1.00 25.00 C ATOM 440 C ARG A 30 12.660 0.679 26.145 1.00 25.00 C ATOM 441 O ARG A 30 12.794 -0.492 26.488 1.00 25.00 O ATOM 442 CB ARG A 30 11.064 -0.200 24.427 1.00 25.00 C ATOM 443 CG ARG A 30 10.444 0.042 23.078 1.00 25.00 C ATOM 444 CD ARG A 30 9.283 -0.895 22.784 1.00 25.00 C ATOM 445 NE ARG A 30 9.679 -2.313 22.818 1.00 25.00 N ATOM 446 CZ ARG A 30 8.885 -3.334 22.506 1.00 25.00 C ATOM 447 NH1 ARG A 30 7.647 -3.165 22.110 1.00 25.00 N ATOM 448 NH2 ARG A 30 9.351 -4.549 22.596 1.00 25.00 N ATOM 0 H ARG A 30 11.816 2.544 23.515 1.00 25.00 H new ATOM 0 HA ARG A 30 10.980 1.732 25.434 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.811 -0.990 24.345 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.299 -0.555 25.118 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.095 1.073 23.024 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.205 -0.078 22.307 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.490 -0.725 23.512 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.870 -0.660 21.803 1.00 25.00 H new ATOM 0 HE ARG A 30 10.635 -2.529 23.102 1.00 25.00 H new ATOM 0 HH11 ARG A 30 7.260 -2.224 22.032 1.00 25.00 H new ATOM 0 HH12 ARG A 30 7.070 -3.974 21.880 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.311 -4.706 22.902 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.755 -5.343 22.360 1.00 25.00 H new ATOM 462 N PRO A 31 13.375 1.668 26.704 1.00 25.00 N ATOM 463 CA PRO A 31 14.463 1.253 27.591 1.00 25.00 C ATOM 464 C PRO A 31 14.013 0.806 28.966 1.00 25.00 C ATOM 465 O PRO A 31 14.638 -0.034 29.609 1.00 25.00 O ATOM 466 CB PRO A 31 15.305 2.519 27.698 1.00 25.00 C ATOM 467 CG PRO A 31 14.344 3.642 27.518 1.00 25.00 C ATOM 468 CD PRO A 31 13.359 3.129 26.495 1.00 25.00 C ATOM 0 HA PRO A 31 14.983 0.381 27.194 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.805 2.579 28.665 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.083 2.540 26.935 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.848 3.896 28.455 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.847 4.544 27.169 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.364 3.546 26.651 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.659 3.393 25.481 1.00 25.00 H new ATOM 662 N GLY A 43 15.928 0.365 18.516 1.00 25.00 N ATOM 663 CA GLY A 43 14.719 1.159 18.604 1.00 25.00 C ATOM 664 C GLY A 43 14.041 1.416 17.284 1.00 25.00 C ATOM 665 O GLY A 43 14.448 0.894 16.255 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.016 0.654 19.267 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.961 2.116 19.066 1.00 25.00 H new ATOM 669 N ILE A 44 13.021 2.260 17.327 1.00 25.00 N ATOM 670 CA ILE A 44 12.242 2.650 16.159 1.00 25.00 C ATOM 671 C ILE A 44 13.149 3.284 15.111 1.00 25.00 C ATOM 672 O ILE A 44 12.934 3.127 13.929 1.00 25.00 O ATOM 673 CB ILE A 44 11.099 3.639 16.583 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.158 3.938 15.412 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.668 4.974 17.106 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.176 2.845 15.097 1.00 25.00 C ATOM 0 H ILE A 44 12.705 2.702 18.190 1.00 25.00 H new ATOM 0 HA ILE A 44 11.784 1.763 15.721 1.00 25.00 H new ATOM 0 HB ILE A 44 10.545 3.145 17.381 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.605 4.851 15.633 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.758 4.135 14.524 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.847 5.633 17.390 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.299 4.785 17.975 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.260 5.448 16.324 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.553 3.147 14.255 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.716 1.934 14.841 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.545 2.661 15.967 1.00 25.00 H new ATOM 688 N VAL A 45 14.209 3.941 15.548 1.00 25.00 N ATOM 689 CA VAL A 45 15.176 4.523 14.625 1.00 25.00 C ATOM 690 C VAL A 45 15.831 3.436 13.758 1.00 25.00 C ATOM 691 O VAL A 45 16.066 3.648 12.582 1.00 25.00 O ATOM 692 CB VAL A 45 16.218 5.398 15.391 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.964 4.585 16.452 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.189 6.071 14.419 1.00 25.00 C ATOM 0 H VAL A 45 14.425 4.086 16.534 1.00 25.00 H new ATOM 0 HA VAL A 45 14.650 5.190 13.942 1.00 25.00 H new ATOM 0 HB VAL A 45 15.670 6.183 15.912 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.681 5.227 16.965 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.251 4.188 17.174 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.493 3.761 15.974 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.904 6.674 14.978 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.723 5.309 13.852 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.633 6.710 13.733 1.00 25.00 H new ATOM 704 N GLU A 46 16.043 2.241 14.288 1.00 25.00 N ATOM 705 CA GLU A 46 16.609 1.168 13.472 1.00 25.00 C ATOM 706 C GLU A 46 15.560 0.613 12.532 1.00 25.00 C ATOM 707 O GLU A 46 15.873 0.122 11.460 1.00 25.00 O ATOM 708 CB GLU A 46 17.147 0.029 14.327 1.00 25.00 C ATOM 709 CG GLU A 46 18.136 0.478 15.380 1.00 25.00 C ATOM 710 CD GLU A 46 18.978 -0.666 15.912 1.00 25.00 C ATOM 711 OE1 GLU A 46 18.810 -1.815 15.447 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.724 -0.431 16.879 1.00 25.00 O ATOM 0 H GLU A 46 15.839 1.989 15.255 1.00 25.00 H new ATOM 0 HA GLU A 46 17.434 1.600 12.906 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.312 -0.474 14.815 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.626 -0.705 13.680 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.790 1.241 14.958 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.597 0.942 16.206 1.00 25.00 H new ATOM 719 N GLU A 47 14.305 0.682 12.947 1.00 25.00 N ATOM 720 CA GLU A 47 13.223 0.126 12.146 1.00 25.00 C ATOM 721 C GLU A 47 12.827 1.076 11.017 1.00 25.00 C ATOM 722 O GLU A 47 12.409 0.631 9.969 1.00 25.00 O ATOM 723 CB GLU A 47 11.990 -0.165 13.018 1.00 25.00 C ATOM 724 CG GLU A 47 12.265 -0.981 14.295 1.00 25.00 C ATOM 725 CD GLU A 47 12.892 -2.321 14.018 1.00 25.00 C ATOM 726 OE1 GLU A 47 12.263 -3.336 13.884 1.00 25.00 O ATOM 727 OE2 GLU A 47 14.190 -2.301 14.036 1.00 25.00 O ATOM 0 H GLU A 47 14.011 1.112 13.824 1.00 25.00 H new ATOM 0 HA GLU A 47 13.587 -0.806 11.714 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.535 0.784 13.304 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.257 -0.701 12.415 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.921 -0.408 14.950 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.328 -1.129 14.833 1.00 25.00 H new ATOM 734 N CYS A 48 12.924 2.378 11.267 1.00 25.00 N ATOM 735 CA CYS A 48 12.444 3.395 10.329 1.00 25.00 C ATOM 736 C CYS A 48 13.506 4.272 9.664 1.00 25.00 C ATOM 737 O CYS A 48 13.196 4.930 8.696 1.00 25.00 O ATOM 738 CB CYS A 48 11.473 4.327 11.047 1.00 25.00 C ATOM 739 SG CYS A 48 9.987 3.501 11.693 1.00 25.00 S ATOM 0 H CYS A 48 13.334 2.759 12.119 1.00 25.00 H new ATOM 0 HA CYS A 48 11.987 2.815 9.528 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.995 4.810 11.873 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.167 5.115 10.359 1.00 25.00 H new ATOM 744 N CYS A 49 14.729 4.316 10.176 1.00 25.00 N ATOM 745 CA CYS A 49 15.781 5.137 9.551 1.00 25.00 C ATOM 746 C CYS A 49 16.830 4.243 8.896 1.00 25.00 C ATOM 747 O CYS A 49 17.205 4.448 7.751 1.00 25.00 O ATOM 748 CB CYS A 49 16.438 6.069 10.581 1.00 25.00 C ATOM 749 SG CYS A 49 17.586 7.285 9.847 1.00 25.00 S ATOM 0 H CYS A 49 15.023 3.805 11.008 1.00 25.00 H new ATOM 0 HA CYS A 49 15.318 5.756 8.783 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.658 6.602 11.125 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.979 5.466 11.310 1.00 25.00 H new ATOM 754 N PHE A 50 17.279 3.224 9.619 1.00 25.00 N ATOM 755 CA PHE A 50 18.256 2.276 9.072 1.00 25.00 C ATOM 756 C PHE A 50 17.560 1.263 8.155 1.00 25.00 C ATOM 757 O PHE A 50 18.199 0.620 7.322 1.00 25.00 O ATOM 758 CB PHE A 50 18.984 1.538 10.201 1.00 25.00 C ATOM 759 CG PHE A 50 19.903 2.423 11.014 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.405 3.195 12.081 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.279 2.480 10.723 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.260 4.004 12.859 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.149 3.299 11.493 1.00 25.00 C ATOM 764 CZ PHE A 50 21.631 4.058 12.566 1.00 25.00 C ATOM 0 H PHE A 50 16.989 3.029 10.577 1.00 25.00 H new ATOM 0 HA PHE A 50 18.987 2.839 8.492 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.245 1.089 10.865 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.566 0.721 9.773 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.349 3.167 12.308 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.678 1.896 9.907 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.859 4.581 13.679 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.202 3.341 11.259 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.288 4.677 13.159 1.00 25.00 H new ATOM 774 N ARG A 51 16.247 1.140 8.312 1.00 25.00 N ATOM 775 CA ARG A 51 15.404 0.281 7.472 1.00 25.00 C ATOM 776 C ARG A 51 14.104 1.026 7.287 1.00 25.00 C ATOM 777 O ARG A 51 13.928 2.081 7.864 1.00 25.00 O ATOM 778 CB ARG A 51 15.126 -1.078 8.139 1.00 25.00 C ATOM 779 CG ARG A 51 16.343 -1.979 8.249 1.00 25.00 C ATOM 780 CD ARG A 51 16.877 -2.390 6.873 1.00 25.00 C ATOM 781 NE ARG A 51 18.090 -3.221 6.975 1.00 25.00 N ATOM 782 CZ ARG A 51 18.870 -3.560 5.955 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.619 -3.182 4.724 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.926 -4.293 6.176 1.00 25.00 N ATOM 0 H ARG A 51 15.726 1.638 9.034 1.00 25.00 H new ATOM 0 HA ARG A 51 15.904 0.071 6.527 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.725 -0.904 9.138 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.354 -1.597 7.571 1.00 25.00 H new ATOM 0 HG2 ARG A 51 17.127 -1.463 8.803 1.00 25.00 H new ATOM 0 HG3 ARG A 51 16.084 -2.871 8.819 1.00 25.00 H new ATOM 0 HD2 ARG A 51 16.105 -2.940 6.335 1.00 25.00 H new ATOM 0 HD3 ARG A 51 17.098 -1.497 6.289 1.00 25.00 H new ATOM 0 HE ARG A 51 18.350 -3.562 7.900 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.801 -2.607 4.524 1.00 25.00 H new ATOM 0 HH12 ARG A 51 19.242 -3.463 3.967 1.00 25.00 H new ATOM 0 HH21 ARG A 51 20.145 -4.599 7.124 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.533 -4.560 5.401 1.00 25.00 H new ATOM 798 N SER A 52 13.217 0.478 6.479 1.00 25.00 N ATOM 799 CA SER A 52 11.920 1.075 6.210 1.00 25.00 C ATOM 800 C SER A 52 10.865 0.531 7.169 1.00 25.00 C ATOM 801 O SER A 52 10.958 -0.617 7.610 1.00 25.00 O ATOM 802 CB SER A 52 11.524 0.720 4.788 1.00 25.00 C ATOM 803 OG SER A 52 12.559 1.076 3.885 1.00 25.00 O ATOM 0 H SER A 52 13.376 -0.401 5.986 1.00 25.00 H new ATOM 0 HA SER A 52 11.984 2.155 6.343 1.00 25.00 H new ATOM 0 HB2 SER A 52 11.321 -0.348 4.716 1.00 25.00 H new ATOM 0 HB3 SER A 52 10.604 1.238 4.519 1.00 25.00 H new ATOM 0 HG SER A 52 12.292 0.840 2.972 1.00 25.00 H new ATOM 809 N CYS A 53 9.846 1.331 7.453 1.00 25.00 N ATOM 810 CA CYS A 53 8.756 0.922 8.339 1.00 25.00 C ATOM 811 C CYS A 53 7.450 1.549 7.868 1.00 25.00 C ATOM 812 O CYS A 53 7.453 2.481 7.072 1.00 25.00 O ATOM 813 CB CYS A 53 9.045 1.371 9.772 1.00 25.00 C ATOM 814 SG CYS A 53 8.868 3.161 10.039 1.00 25.00 S ATOM 0 H CYS A 53 9.748 2.276 7.081 1.00 25.00 H new ATOM 0 HA CYS A 53 8.671 -0.164 8.314 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.372 0.845 10.449 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.060 1.074 10.037 1.00 25.00 H new ATOM 819 N ASP A 54 6.343 1.054 8.397 1.00 25.00 N ATOM 820 CA ASP A 54 5.019 1.601 8.104 1.00 25.00 C ATOM 821 C ASP A 54 4.470 2.206 9.386 1.00 25.00 C ATOM 822 O ASP A 54 4.961 1.899 10.475 1.00 25.00 O ATOM 823 CB ASP A 54 4.085 0.492 7.613 1.00 25.00 C ATOM 824 CG ASP A 54 4.011 0.427 6.101 1.00 25.00 C ATOM 825 OD1 ASP A 54 4.300 -0.643 5.531 1.00 25.00 O ATOM 826 OD2 ASP A 54 3.618 1.444 5.485 1.00 25.00 O ATOM 0 H ASP A 54 6.332 0.263 9.041 1.00 25.00 H new ATOM 0 HA ASP A 54 5.090 2.358 7.323 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.430 -0.467 7.999 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.086 0.657 8.016 1.00 25.00 H new ATOM 831 N LEU A 55 3.428 3.022 9.271 1.00 25.00 N ATOM 832 CA LEU A 55 2.799 3.664 10.440 1.00 25.00 C ATOM 833 C LEU A 55 2.326 2.644 11.456 1.00 25.00 C ATOM 834 O LEU A 55 2.264 2.907 12.646 1.00 25.00 O ATOM 835 CB LEU A 55 1.615 4.537 9.989 1.00 25.00 C ATOM 836 CG LEU A 55 0.147 4.092 10.177 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.758 5.322 10.152 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.291 3.129 9.059 1.00 25.00 C ATOM 0 H LEU A 55 2.993 3.261 8.380 1.00 25.00 H new ATOM 0 HA LEU A 55 3.554 4.288 10.919 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.720 5.495 10.498 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.752 4.725 8.924 1.00 25.00 H new ATOM 0 HG LEU A 55 0.067 3.575 11.133 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.795 5.013 10.284 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.475 5.998 10.959 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.651 5.833 9.195 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.328 2.834 9.219 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.200 3.627 8.094 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.344 2.244 9.072 1.00 25.00 H new ATOM 850 N ALA A 56 1.982 1.473 10.957 1.00 25.00 N ATOM 851 CA ALA A 56 1.436 0.417 11.773 1.00 25.00 C ATOM 852 C ALA A 56 2.530 -0.204 12.654 1.00 25.00 C ATOM 853 O ALA A 56 2.314 -0.469 13.829 1.00 25.00 O ATOM 854 CB ALA A 56 0.814 -0.597 10.847 1.00 25.00 C ATOM 0 H ALA A 56 2.075 1.231 9.971 1.00 25.00 H new ATOM 0 HA ALA A 56 0.676 0.803 12.452 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.390 -1.413 11.433 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.026 -0.121 10.263 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.576 -0.991 10.175 1.00 25.00 H new ATOM 860 N LEU A 57 3.722 -0.364 12.093 1.00 25.00 N ATOM 861 CA LEU A 57 4.881 -0.846 12.849 1.00 25.00 C ATOM 862 C LEU A 57 5.239 0.225 13.871 1.00 25.00 C ATOM 863 O LEU A 57 5.518 -0.051 15.034 1.00 25.00 O ATOM 864 CB LEU A 57 6.058 -1.088 11.880 1.00 25.00 C ATOM 865 CG LEU A 57 7.374 -1.691 12.418 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.165 -2.267 11.242 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.258 -0.686 13.166 1.00 25.00 C ATOM 0 H LEU A 57 3.916 -0.167 11.111 1.00 25.00 H new ATOM 0 HA LEU A 57 4.659 -1.785 13.356 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.699 -1.744 11.087 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.302 -0.132 11.417 1.00 25.00 H new ATOM 0 HG LEU A 57 7.097 -2.459 13.140 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.098 -2.697 11.607 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.576 -3.042 10.752 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.386 -1.473 10.528 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.163 -1.185 13.513 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.528 0.130 12.496 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.713 -0.288 14.022 1.00 25.00 H new ATOM 879 N LEU A 58 5.219 1.460 13.412 1.00 25.00 N ATOM 880 CA LEU A 58 5.582 2.607 14.199 1.00 25.00 C ATOM 881 C LEU A 58 4.685 2.834 15.421 1.00 25.00 C ATOM 882 O LEU A 58 5.166 3.192 16.495 1.00 25.00 O ATOM 883 CB LEU A 58 5.550 3.781 13.231 1.00 25.00 C ATOM 884 CG LEU A 58 6.090 5.106 13.707 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.820 5.796 12.574 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.955 5.970 14.194 1.00 25.00 C ATOM 0 H LEU A 58 4.942 1.693 12.458 1.00 25.00 H new ATOM 0 HA LEU A 58 6.568 2.467 14.642 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.108 3.494 12.340 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.515 3.933 12.924 1.00 25.00 H new ATOM 0 HG LEU A 58 6.787 4.939 14.528 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.209 6.753 12.921 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.646 5.169 12.238 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.131 5.963 11.746 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.348 6.927 14.538 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.250 6.138 13.380 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.445 5.470 15.018 1.00 25.00 H new ATOM 898 N GLU A 59 3.397 2.572 15.272 1.00 25.00 N ATOM 899 CA GLU A 59 2.425 2.749 16.353 1.00 25.00 C ATOM 900 C GLU A 59 2.675 1.819 17.551 1.00 25.00 C ATOM 901 O GLU A 59 2.260 2.101 18.669 1.00 25.00 O ATOM 902 CB GLU A 59 1.022 2.523 15.781 1.00 25.00 C ATOM 903 CG GLU A 59 -0.110 2.961 16.691 1.00 25.00 C ATOM 904 CD GLU A 59 -1.430 3.013 15.974 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.854 2.107 15.310 1.00 25.00 O ATOM 906 OE2 GLU A 59 -2.066 4.137 16.114 1.00 25.00 O ATOM 0 H GLU A 59 2.990 2.231 14.401 1.00 25.00 H new ATOM 0 HA GLU A 59 2.529 3.763 16.739 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.939 3.059 14.836 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.902 1.463 15.558 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.183 2.273 17.533 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.117 3.945 17.102 1.00 25.00 H new ATOM 914 N THR A 60 3.389 0.727 17.336 1.00 25.00 N ATOM 915 CA THR A 60 3.666 -0.226 18.416 1.00 25.00 C ATOM 916 C THR A 60 4.601 0.333 19.491 1.00 25.00 C ATOM 917 O THR A 60 4.705 -0.217 20.585 1.00 25.00 O ATOM 918 CB THR A 60 4.244 -1.538 17.869 1.00 25.00 C ATOM 919 OG1 THR A 60 5.571 -1.319 17.380 1.00 25.00 O ATOM 920 CG2 THR A 60 3.378 -2.054 16.730 1.00 25.00 C ATOM 0 H THR A 60 3.788 0.473 16.433 1.00 25.00 H new ATOM 0 HA THR A 60 2.702 -0.419 18.887 1.00 25.00 H new ATOM 0 HB THR A 60 4.265 -2.272 18.675 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.532 -1.047 16.439 1.00 25.00 H new ATOM 0 HG21 THR A 60 3.796 -2.985 16.348 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.366 -2.233 17.094 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.350 -1.314 15.930 1.00 25.00 H new ATOM 928 N TYR A 61 5.306 1.411 19.170 1.00 25.00 N ATOM 929 CA TYR A 61 6.232 2.036 20.115 1.00 25.00 C ATOM 930 C TYR A 61 5.552 3.034 21.061 1.00 25.00 C ATOM 931 O TYR A 61 6.224 3.659 21.879 1.00 25.00 O ATOM 932 CB TYR A 61 7.351 2.743 19.344 1.00 25.00 C ATOM 933 CG TYR A 61 8.527 1.836 19.063 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.535 0.979 17.943 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.645 1.831 19.923 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.645 0.128 17.682 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.751 0.976 19.680 1.00 25.00 C ATOM 938 CZ TYR A 61 10.739 0.130 18.558 1.00 25.00 C ATOM 939 OH TYR A 61 11.807 -0.701 18.319 1.00 25.00 O ATOM 0 H TYR A 61 5.256 1.873 18.262 1.00 25.00 H new ATOM 0 HA TYR A 61 6.635 1.237 20.736 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.955 3.121 18.401 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.691 3.606 19.916 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.687 0.969 17.274 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.659 2.488 20.780 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.645 -0.515 16.814 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.596 0.975 20.353 1.00 25.00 H new ATOM 0 HH TYR A 61 11.898 -0.847 17.354 1.00 25.00 H new ATOM 949 N CYS A 62 4.243 3.209 20.953 1.00 25.00 N ATOM 950 CA CYS A 62 3.536 4.185 21.787 1.00 25.00 C ATOM 951 C CYS A 62 3.532 3.859 23.284 1.00 25.00 C ATOM 952 O CYS A 62 3.766 2.727 23.698 1.00 25.00 O ATOM 953 CB CYS A 62 2.114 4.355 21.290 1.00 25.00 C ATOM 954 SG CYS A 62 2.105 5.049 19.613 1.00 25.00 S ATOM 0 H CYS A 62 3.648 2.695 20.303 1.00 25.00 H new ATOM 0 HA CYS A 62 4.093 5.117 21.690 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.604 3.392 21.294 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.563 5.011 21.964 1.00 25.00 H new ATOM 959 N ALA A 63 3.312 4.892 24.086 1.00 25.00 N ATOM 960 CA ALA A 63 3.422 4.805 25.541 1.00 25.00 C ATOM 961 C ALA A 63 2.091 4.557 26.257 1.00 25.00 C ATOM 962 O ALA A 63 2.029 4.621 27.484 1.00 25.00 O ATOM 963 CB ALA A 63 4.038 6.105 26.057 1.00 25.00 C ATOM 0 H ALA A 63 3.051 5.818 23.747 1.00 25.00 H new ATOM 0 HA ALA A 63 4.048 3.940 25.761 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.128 6.059 27.142 1.00 25.00 H new ATOM 0 HB2 ALA A 63 5.026 6.240 25.616 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.400 6.945 25.781 1.00 25.00 H new