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 -38:sc= 0.138 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.404 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.804 K(o=-0.8,f=-6!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -52:sc= 1.26 USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 9.938 6.363 5.190 1.00 25.00 N ATOM 99 CA THR A 7 11.022 6.296 6.159 1.00 25.00 C ATOM 100 C THR A 7 11.234 7.638 6.767 1.00 25.00 C ATOM 101 O THR A 7 10.972 8.675 6.151 1.00 25.00 O ATOM 102 CB THR A 7 12.366 5.882 5.495 1.00 25.00 C ATOM 103 OG1 THR A 7 12.621 6.729 4.373 1.00 25.00 O ATOM 104 CG2 THR A 7 12.326 4.471 4.995 1.00 25.00 C ATOM 0 HA THR A 7 10.737 5.554 6.904 1.00 25.00 H new ATOM 0 HB THR A 7 13.145 5.973 6.252 1.00 25.00 H new ATOM 0 HG1 THR A 7 11.780 6.913 3.904 1.00 25.00 H new ATOM 0 HG21 THR A 7 13.283 4.220 4.538 1.00 25.00 H new ATOM 0 HG22 THR A 7 12.133 3.795 5.828 1.00 25.00 H new ATOM 0 HG23 THR A 7 11.533 4.370 4.254 1.00 25.00 H new ATOM 112 N LEU A 8 11.680 7.602 8.008 1.00 25.00 N ATOM 113 CA LEU A 8 11.897 8.789 8.785 1.00 25.00 C ATOM 114 C LEU A 8 13.176 8.704 9.540 1.00 25.00 C ATOM 115 O LEU A 8 13.564 7.659 10.034 1.00 25.00 O ATOM 116 CB LEU A 8 10.848 8.931 9.848 1.00 25.00 C ATOM 117 CG LEU A 8 9.398 9.224 9.543 1.00 25.00 C ATOM 118 CD1 LEU A 8 9.190 10.222 8.430 1.00 25.00 C ATOM 119 CD2 LEU A 8 8.631 8.009 9.359 1.00 25.00 C ATOM 0 H LEU A 8 11.901 6.737 8.502 1.00 25.00 H new ATOM 0 HA LEU A 8 11.887 9.618 8.077 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.862 8.004 10.421 1.00 25.00 H new ATOM 0 HB3 LEU A 8 11.189 9.723 10.515 1.00 25.00 H new ATOM 0 HG LEU A 8 9.006 9.721 10.430 1.00 25.00 H new ATOM 0 HD11 LEU A 8 8.122 10.376 8.274 1.00 25.00 H new ATOM 0 HD12 LEU A 8 9.658 11.169 8.698 1.00 25.00 H new ATOM 0 HD13 LEU A 8 9.639 9.842 7.512 1.00 25.00 H new ATOM 0 HD21 LEU A 8 7.594 8.263 9.142 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.047 7.439 8.528 1.00 25.00 H new ATOM 0 HD23 LEU A 8 8.675 7.410 10.268 1.00 25.00 H new ATOM 131 N CYS A 9 13.749 9.864 9.741 1.00 25.00 N ATOM 132 CA CYS A 9 14.973 10.008 10.509 1.00 25.00 C ATOM 133 C CYS A 9 14.882 11.303 11.306 1.00 25.00 C ATOM 134 O CYS A 9 14.166 12.227 10.913 1.00 25.00 O ATOM 135 CB CYS A 9 16.170 10.053 9.556 1.00 25.00 C ATOM 136 SG CYS A 9 16.415 8.528 8.575 1.00 25.00 S ATOM 0 H CYS A 9 13.382 10.743 9.377 1.00 25.00 H new ATOM 0 HA CYS A 9 15.103 9.165 11.188 1.00 25.00 H new ATOM 0 HB2 CYS A 9 16.043 10.893 8.873 1.00 25.00 H new ATOM 0 HB3 CYS A 9 17.073 10.246 10.135 1.00 25.00 H new ATOM 141 N GLY A 10 15.603 11.378 12.416 1.00 25.00 N ATOM 142 CA GLY A 10 15.614 12.595 13.214 1.00 25.00 C ATOM 143 C GLY A 10 14.234 13.030 13.678 1.00 25.00 C ATOM 144 O GLY A 10 13.407 12.214 14.084 1.00 25.00 O ATOM 0 H GLY A 10 16.181 10.621 12.781 1.00 25.00 H new ATOM 0 HA2 GLY A 10 16.250 12.442 14.086 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.062 13.399 12.630 1.00 25.00 H new ATOM 148 N GLY A 11 13.976 14.328 13.586 1.00 25.00 N ATOM 149 CA GLY A 11 12.697 14.881 14.008 1.00 25.00 C ATOM 150 C GLY A 11 11.511 14.455 13.161 1.00 25.00 C ATOM 151 O GLY A 11 10.377 14.548 13.607 1.00 25.00 O ATOM 0 H GLY A 11 14.635 15.017 13.223 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.513 14.587 15.041 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.764 15.969 13.994 1.00 25.00 H new ATOM 155 N GLU A 12 11.749 13.952 11.957 1.00 25.00 N ATOM 156 CA GLU A 12 10.644 13.503 11.106 1.00 25.00 C ATOM 157 C GLU A 12 9.983 12.289 11.754 1.00 25.00 C ATOM 158 O GLU A 12 8.768 12.109 11.707 1.00 25.00 O ATOM 159 CB GLU A 12 11.152 13.106 9.721 1.00 25.00 C ATOM 160 CG GLU A 12 11.993 14.150 9.008 1.00 25.00 C ATOM 161 CD GLU A 12 12.416 13.700 7.638 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.244 14.338 6.649 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.972 12.534 7.623 1.00 25.00 O ATOM 0 H GLU A 12 12.678 13.844 11.549 1.00 25.00 H new ATOM 0 HA GLU A 12 9.931 14.320 10.998 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.741 12.194 9.817 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.294 12.866 9.094 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.425 15.077 8.925 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.878 14.371 9.605 1.00 25.00 H new ATOM 170 N LEU A 13 10.809 11.460 12.377 1.00 25.00 N ATOM 171 CA LEU A 13 10.338 10.266 13.062 1.00 25.00 C ATOM 172 C LEU A 13 9.521 10.649 14.276 1.00 25.00 C ATOM 173 O LEU A 13 8.475 10.072 14.528 1.00 25.00 O ATOM 174 CB LEU A 13 11.543 9.404 13.458 1.00 25.00 C ATOM 175 CG LEU A 13 11.288 8.005 14.038 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.219 7.222 13.291 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.604 7.245 13.979 1.00 25.00 C ATOM 0 H LEU A 13 11.819 11.596 12.422 1.00 25.00 H new ATOM 0 HA LEU A 13 9.696 9.689 12.397 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.170 9.287 12.574 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.125 9.965 14.190 1.00 25.00 H new ATOM 0 HG LEU A 13 10.919 8.121 15.057 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.092 6.244 13.756 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.276 7.767 13.329 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.522 7.093 12.252 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.464 6.243 14.384 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.938 7.175 12.944 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.355 7.772 14.567 1.00 25.00 H new ATOM 189 N VAL A 14 9.974 11.671 14.986 1.00 25.00 N ATOM 190 CA VAL A 14 9.244 12.194 16.142 1.00 25.00 C ATOM 191 C VAL A 14 7.880 12.689 15.685 1.00 25.00 C ATOM 192 O VAL A 14 6.875 12.381 16.305 1.00 25.00 O ATOM 193 CB VAL A 14 10.038 13.351 16.822 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.205 14.051 17.913 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.338 12.800 17.421 1.00 25.00 C ATOM 0 H VAL A 14 10.847 12.160 14.785 1.00 25.00 H new ATOM 0 HA VAL A 14 9.119 11.398 16.876 1.00 25.00 H new ATOM 0 HB VAL A 14 10.271 14.095 16.060 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.793 14.851 18.363 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.302 14.470 17.469 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.929 13.328 18.680 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.892 13.610 17.896 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.102 12.038 18.163 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.945 12.360 16.630 1.00 25.00 H new ATOM 205 N ASP A 15 7.840 13.403 14.570 1.00 25.00 N ATOM 206 CA ASP A 15 6.578 13.910 14.039 1.00 25.00 C ATOM 207 C ASP A 15 5.623 12.768 13.686 1.00 25.00 C ATOM 208 O ASP A 15 4.443 12.824 14.006 1.00 25.00 O ATOM 209 CB ASP A 15 6.837 14.776 12.802 1.00 25.00 C ATOM 210 CG ASP A 15 5.611 15.516 12.349 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.423 16.675 12.557 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.790 14.795 11.673 1.00 25.00 O ATOM 0 H ASP A 15 8.661 13.645 14.016 1.00 25.00 H new ATOM 0 HA ASP A 15 6.108 14.517 14.813 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.628 15.492 13.023 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.197 14.145 11.990 1.00 25.00 H new ATOM 217 N THR A 16 6.126 11.713 13.056 1.00 25.00 N ATOM 218 CA THR A 16 5.271 10.585 12.704 1.00 25.00 C ATOM 219 C THR A 16 4.778 9.854 13.955 1.00 25.00 C ATOM 220 O THR A 16 3.613 9.481 14.047 1.00 25.00 O ATOM 221 CB THR A 16 6.021 9.620 11.788 1.00 25.00 C ATOM 222 OG1 THR A 16 6.536 10.354 10.675 1.00 25.00 O ATOM 223 CG2 THR A 16 5.106 8.545 11.259 1.00 25.00 C ATOM 0 H THR A 16 7.104 11.614 12.782 1.00 25.00 H new ATOM 0 HA THR A 16 4.400 10.972 12.175 1.00 25.00 H new ATOM 0 HB THR A 16 6.820 9.152 12.362 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.295 10.901 10.967 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.670 7.874 10.610 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.690 7.979 12.092 1.00 25.00 H new ATOM 0 HG23 THR A 16 4.296 9.003 10.691 1.00 25.00 H new ATOM 231 N LEU A 17 5.648 9.694 14.940 1.00 25.00 N ATOM 232 CA LEU A 17 5.252 9.077 16.213 1.00 25.00 C ATOM 233 C LEU A 17 4.181 9.907 16.925 1.00 25.00 C ATOM 234 O LEU A 17 3.228 9.357 17.461 1.00 25.00 O ATOM 235 CB LEU A 17 6.472 8.891 17.115 1.00 25.00 C ATOM 236 CG LEU A 17 7.319 7.667 16.733 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.766 7.875 17.091 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.795 6.399 17.418 1.00 25.00 C ATOM 0 H LEU A 17 6.627 9.977 14.892 1.00 25.00 H new ATOM 0 HA LEU A 17 4.824 8.099 15.993 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.093 9.785 17.066 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.141 8.789 18.148 1.00 25.00 H new ATOM 0 HG LEU A 17 7.240 7.542 15.653 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.341 6.993 16.809 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.151 8.745 16.559 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.855 8.038 18.165 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.413 5.548 17.130 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.835 6.527 18.500 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.764 6.219 17.112 1.00 25.00 H new ATOM 250 N GLN A 18 4.299 11.225 16.875 1.00 25.00 N ATOM 251 CA GLN A 18 3.284 12.105 17.462 1.00 25.00 C ATOM 252 C GLN A 18 1.967 11.988 16.702 1.00 25.00 C ATOM 253 O GLN A 18 0.909 12.177 17.271 1.00 25.00 O ATOM 254 CB GLN A 18 3.749 13.563 17.433 1.00 25.00 C ATOM 255 CG GLN A 18 4.845 13.876 18.441 1.00 25.00 C ATOM 256 CD GLN A 18 5.380 15.286 18.305 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.505 15.817 17.214 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.729 15.885 19.412 1.00 25.00 N ATOM 0 H GLN A 18 5.081 11.713 16.438 1.00 25.00 H new ATOM 0 HA GLN A 18 3.135 11.794 18.496 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.110 13.800 16.432 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.894 14.212 17.626 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.456 13.735 19.450 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.663 13.168 18.313 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.611 15.411 20.307 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.120 16.827 19.381 1.00 25.00 H new ATOM 267 N PHE A 19 2.024 11.661 15.422 1.00 25.00 N ATOM 268 CA PHE A 19 0.805 11.508 14.637 1.00 25.00 C ATOM 269 C PHE A 19 0.070 10.202 14.962 1.00 25.00 C ATOM 270 O PHE A 19 -1.143 10.205 15.132 1.00 25.00 O ATOM 271 CB PHE A 19 1.126 11.567 13.141 1.00 25.00 C ATOM 272 CG PHE A 19 -0.096 11.614 12.267 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.717 12.843 11.977 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.644 10.429 11.737 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.877 12.896 11.163 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.804 10.468 10.923 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.421 11.706 10.637 1.00 25.00 C ATOM 0 H PHE A 19 2.889 11.497 14.907 1.00 25.00 H new ATOM 0 HA PHE A 19 0.144 12.334 14.901 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.738 12.447 12.943 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.723 10.696 12.871 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.305 13.757 12.379 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.175 9.480 11.953 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.343 13.846 10.946 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.215 9.553 10.522 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.305 11.741 10.018 1.00 25.00 H new ATOM 287 N VAL A 20 0.786 9.083 15.035 1.00 25.00 N ATOM 288 CA VAL A 20 0.124 7.786 15.266 1.00 25.00 C ATOM 289 C VAL A 20 -0.297 7.595 16.732 1.00 25.00 C ATOM 290 O VAL A 20 -1.259 6.887 17.017 1.00 25.00 O ATOM 291 CB VAL A 20 1.000 6.576 14.823 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.455 6.744 13.385 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.190 6.395 15.712 1.00 25.00 C ATOM 0 H VAL A 20 1.801 9.038 14.941 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.771 7.812 14.644 1.00 25.00 H new ATOM 0 HB VAL A 20 0.379 5.684 14.904 1.00 25.00 H new ATOM 0 HG11 VAL A 20 2.065 5.889 13.094 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.584 6.807 12.733 1.00 25.00 H new ATOM 0 HG13 VAL A 20 2.043 7.657 13.294 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.774 5.541 15.369 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.807 7.293 15.681 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.857 6.219 16.735 1.00 25.00 H new ATOM 303 N CYS A 21 0.442 8.203 17.656 1.00 25.00 N ATOM 304 CA CYS A 21 0.175 8.042 19.095 1.00 25.00 C ATOM 305 C CYS A 21 -0.603 9.214 19.673 1.00 25.00 C ATOM 306 O CYS A 21 -1.095 9.160 20.806 1.00 25.00 O ATOM 307 CB CYS A 21 1.492 7.941 19.874 1.00 25.00 C ATOM 308 SG CYS A 21 2.655 6.682 19.258 1.00 25.00 S ATOM 0 H CYS A 21 1.231 8.813 17.441 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.416 7.132 19.195 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.986 8.912 19.851 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.264 7.724 20.918 1.00 25.00 H new ATOM 313 N GLY A 22 -0.645 10.306 18.932 1.00 25.00 N ATOM 314 CA GLY A 22 -1.225 11.525 19.451 1.00 25.00 C ATOM 315 C GLY A 22 -0.349 12.086 20.557 1.00 25.00 C ATOM 316 O GLY A 22 0.819 11.724 20.720 1.00 25.00 O ATOM 0 H GLY A 22 -0.288 10.372 17.979 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.329 12.258 18.651 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.226 11.327 19.834 1.00 25.00 H new ATOM 320 N ASP A 23 -0.953 12.934 21.370 1.00 25.00 N ATOM 321 CA ASP A 23 -0.299 13.556 22.527 1.00 25.00 C ATOM 322 C ASP A 23 -0.030 12.551 23.666 1.00 25.00 C ATOM 323 O ASP A 23 0.373 12.914 24.758 1.00 25.00 O ATOM 324 CB ASP A 23 -1.182 14.695 23.035 1.00 25.00 C ATOM 325 CG ASP A 23 -0.488 15.557 24.072 1.00 25.00 C ATOM 326 OD1 ASP A 23 0.643 16.013 23.822 1.00 25.00 O ATOM 327 OD2 ASP A 23 -1.094 15.774 25.144 1.00 25.00 O ATOM 0 H ASP A 23 -1.925 13.219 21.251 1.00 25.00 H new ATOM 0 HA ASP A 23 0.671 13.933 22.204 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -1.483 15.319 22.193 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -2.093 14.279 23.465 1.00 25.00 H new ATOM 332 N ARG A 24 -0.390 11.293 23.460 1.00 25.00 N ATOM 333 CA ARG A 24 -0.317 10.291 24.531 1.00 25.00 C ATOM 334 C ARG A 24 1.097 9.767 24.764 1.00 25.00 C ATOM 335 O ARG A 24 1.353 9.074 25.745 1.00 25.00 O ATOM 336 CB ARG A 24 -1.289 9.149 24.243 1.00 25.00 C ATOM 337 CG ARG A 24 -2.735 9.603 23.885 1.00 25.00 C ATOM 338 CD ARG A 24 -3.470 10.379 25.016 1.00 25.00 C ATOM 339 NE ARG A 24 -2.958 11.751 25.233 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.582 12.715 25.903 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.774 12.544 26.420 1.00 25.00 N ATOM 342 NH2 ARG A 24 -3.005 13.870 26.060 1.00 25.00 N ATOM 0 H ARG A 24 -0.735 10.936 22.569 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.608 10.786 25.457 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.895 8.553 23.420 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.332 8.498 25.116 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.694 10.234 22.997 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -3.324 8.723 23.624 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.532 10.432 24.776 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.381 9.817 25.946 1.00 25.00 H new ATOM 0 HE ARG A 24 -2.047 11.976 24.834 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -5.252 11.649 26.314 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -5.224 13.306 26.928 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.077 14.034 25.670 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.481 14.612 26.573 1.00 25.00 H new ATOM 356 N GLY A 25 2.015 10.143 23.889 1.00 25.00 N ATOM 357 CA GLY A 25 3.419 9.816 24.088 1.00 25.00 C ATOM 358 C GLY A 25 3.843 8.494 23.488 1.00 25.00 C ATOM 359 O GLY A 25 3.020 7.693 23.039 1.00 25.00 O ATOM 0 H GLY A 25 1.816 10.671 23.039 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.029 10.609 23.656 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.628 9.799 25.158 1.00 25.00 H new ATOM 363 N PHE A 26 5.151 8.283 23.447 1.00 25.00 N ATOM 364 CA PHE A 26 5.736 7.108 22.814 1.00 25.00 C ATOM 365 C PHE A 26 7.145 6.866 23.335 1.00 25.00 C ATOM 366 O PHE A 26 7.733 7.713 24.008 1.00 25.00 O ATOM 367 CB PHE A 26 5.789 7.326 21.297 1.00 25.00 C ATOM 368 CG PHE A 26 6.474 8.600 20.901 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.869 8.640 20.723 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.726 9.776 20.714 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.517 9.847 20.371 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.362 10.987 20.365 1.00 25.00 C ATOM 373 CZ PHE A 26 7.762 11.021 20.197 1.00 25.00 C ATOM 0 H PHE A 26 5.837 8.921 23.851 1.00 25.00 H new ATOM 0 HA PHE A 26 5.121 6.239 23.048 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.306 6.485 20.835 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.773 7.331 20.903 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.451 7.740 20.856 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.653 9.752 20.839 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.588 9.867 20.236 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.778 11.885 20.227 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.253 11.947 19.935 1.00 25.00 H new ATOM 383 N TYR A 27 7.689 5.718 22.974 1.00 25.00 N ATOM 384 CA TYR A 27 9.056 5.340 23.293 1.00 25.00 C ATOM 385 C TYR A 27 9.858 5.434 22.000 1.00 25.00 C ATOM 386 O TYR A 27 9.292 5.317 20.926 1.00 25.00 O ATOM 387 CB TYR A 27 9.076 3.888 23.778 1.00 25.00 C ATOM 388 CG TYR A 27 8.327 3.628 25.075 1.00 25.00 C ATOM 389 CD1 TYR A 27 6.945 3.297 25.078 1.00 25.00 C ATOM 390 CD2 TYR A 27 9.002 3.677 26.312 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.275 3.004 26.297 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.323 3.395 27.527 1.00 25.00 C ATOM 393 CZ TYR A 27 6.970 3.057 27.504 1.00 25.00 C ATOM 394 OH TYR A 27 6.325 2.775 28.680 1.00 25.00 O ATOM 0 H TYR A 27 7.185 5.009 22.441 1.00 25.00 H new ATOM 0 HA TYR A 27 9.470 5.986 24.067 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.651 3.256 22.999 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.113 3.580 23.908 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.399 3.268 24.146 1.00 25.00 H new ATOM 0 HD2 TYR A 27 10.051 3.933 26.336 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.228 2.740 26.288 1.00 25.00 H new ATOM 0 HE2 TYR A 27 8.853 3.442 28.467 1.00 25.00 H new ATOM 0 HH TYR A 27 6.955 2.857 29.426 1.00 25.00 H new ATOM 404 N PHE A 28 11.178 5.567 22.083 1.00 25.00 N ATOM 405 CA PHE A 28 11.996 5.521 20.874 1.00 25.00 C ATOM 406 C PHE A 28 12.679 4.186 20.888 1.00 25.00 C ATOM 407 O PHE A 28 12.864 3.541 19.880 1.00 25.00 O ATOM 408 CB PHE A 28 13.064 6.617 20.872 1.00 25.00 C ATOM 409 CG PHE A 28 13.041 7.475 19.634 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.940 8.308 19.365 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.115 7.445 18.722 1.00 25.00 C ATOM 412 CE1 PHE A 28 11.906 9.111 18.195 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.096 8.253 17.555 1.00 25.00 C ATOM 414 CZ PHE A 28 12.988 9.086 17.294 1.00 25.00 C ATOM 0 H PHE A 28 11.695 5.704 22.951 1.00 25.00 H new ATOM 0 HA PHE A 28 11.371 5.671 19.994 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.924 7.252 21.747 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.047 6.156 20.967 1.00 25.00 H new ATOM 0 HD1 PHE A 28 11.111 8.337 20.057 1.00 25.00 H new ATOM 0 HD2 PHE A 28 14.961 6.801 18.913 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.051 9.740 17.996 1.00 25.00 H new ATOM 0 HE2 PHE A 28 14.929 8.230 16.868 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.970 9.702 16.407 1.00 25.00 H new ATOM 424 N ASN A 29 13.119 3.817 22.072 1.00 25.00 N ATOM 425 CA ASN A 29 13.976 2.670 22.261 1.00 25.00 C ATOM 426 C ASN A 29 13.630 1.901 23.505 1.00 25.00 C ATOM 427 O ASN A 29 14.436 1.138 24.016 1.00 25.00 O ATOM 428 CB ASN A 29 15.418 3.161 22.324 1.00 25.00 C ATOM 429 CG ASN A 29 15.675 4.131 23.475 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.809 4.901 23.883 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.871 4.126 23.967 1.00 25.00 N ATOM 0 H ASN A 29 12.889 4.309 22.935 1.00 25.00 H new ATOM 0 HA ASN A 29 13.838 1.985 21.425 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.083 2.303 22.425 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.670 3.650 21.383 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.117 4.774 24.715 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.568 3.474 23.607 1.00 25.00 H new ATOM 438 N ARG A 30 12.397 2.100 23.954 1.00 25.00 N ATOM 439 CA ARG A 30 11.811 1.342 25.070 1.00 25.00 C ATOM 440 C ARG A 30 12.782 1.148 26.232 1.00 25.00 C ATOM 441 O ARG A 30 13.104 0.026 26.605 1.00 25.00 O ATOM 442 CB ARG A 30 11.343 0.006 24.509 1.00 25.00 C ATOM 443 CG ARG A 30 10.614 0.232 23.214 1.00 25.00 C ATOM 444 CD ARG A 30 9.723 -0.915 22.790 1.00 25.00 C ATOM 445 NE ARG A 30 10.497 -2.015 22.193 1.00 25.00 N ATOM 446 CZ ARG A 30 10.044 -2.848 21.260 1.00 25.00 C ATOM 447 NH1 ARG A 30 8.832 -2.763 20.767 1.00 25.00 N ATOM 448 NH2 ARG A 30 10.836 -3.779 20.806 1.00 25.00 N ATOM 0 H ARG A 30 11.765 2.795 23.556 1.00 25.00 H new ATOM 0 HA ARG A 30 10.976 1.903 25.490 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.197 -0.652 24.347 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.689 -0.492 25.225 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.007 1.133 23.305 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.345 0.418 22.427 1.00 25.00 H new ATOM 0 HD2 ARG A 30 9.171 -1.286 23.654 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.986 -0.557 22.071 1.00 25.00 H new ATOM 0 HE ARG A 30 11.454 -2.149 22.520 1.00 25.00 H new ATOM 0 HH11 ARG A 30 8.196 -2.037 21.098 1.00 25.00 H new ATOM 0 HH12 ARG A 30 8.525 -3.423 20.052 1.00 25.00 H new ATOM 0 HH21 ARG A 30 11.787 -3.860 21.166 1.00 25.00 H new ATOM 0 HH22 ARG A 30 10.505 -4.426 20.091 1.00 25.00 H new ATOM 462 N PRO A 31 13.332 2.258 26.752 1.00 25.00 N ATOM 463 CA PRO A 31 14.472 2.058 27.646 1.00 25.00 C ATOM 464 C PRO A 31 14.097 1.600 29.037 1.00 25.00 C ATOM 465 O PRO A 31 14.866 0.955 29.737 1.00 25.00 O ATOM 466 CB PRO A 31 15.095 3.445 27.698 1.00 25.00 C ATOM 467 CG PRO A 31 13.964 4.388 27.497 1.00 25.00 C ATOM 468 CD PRO A 31 13.085 3.691 26.489 1.00 25.00 C ATOM 0 HA PRO A 31 15.128 1.267 27.282 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.588 3.620 28.654 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.851 3.566 26.923 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.431 4.577 28.429 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.310 5.353 27.126 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.035 3.949 26.625 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.351 3.964 25.468 1.00 25.00 H new ATOM 662 N GLY A 43 15.968 0.453 18.613 1.00 25.00 N ATOM 663 CA GLY A 43 14.720 1.187 18.721 1.00 25.00 C ATOM 664 C GLY A 43 14.053 1.462 17.391 1.00 25.00 C ATOM 665 O GLY A 43 14.455 0.919 16.362 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.032 0.624 19.352 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.910 2.135 19.224 1.00 25.00 H new ATOM 669 N ILE A 44 13.041 2.320 17.416 1.00 25.00 N ATOM 670 CA ILE A 44 12.252 2.686 16.238 1.00 25.00 C ATOM 671 C ILE A 44 13.118 3.312 15.151 1.00 25.00 C ATOM 672 O ILE A 44 12.876 3.118 13.973 1.00 25.00 O ATOM 673 CB ILE A 44 11.094 3.673 16.642 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.164 3.958 15.457 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.640 5.025 17.163 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.228 2.835 15.103 1.00 25.00 C ATOM 0 H ILE A 44 12.737 2.791 18.268 1.00 25.00 H new ATOM 0 HA ILE A 44 11.820 1.770 15.834 1.00 25.00 H new ATOM 0 HB ILE A 44 10.540 3.176 17.439 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.574 4.846 15.682 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.773 4.193 14.584 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.807 5.675 17.430 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.262 4.852 18.042 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.236 5.501 16.385 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.611 3.130 14.254 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.806 1.949 14.841 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.588 2.612 15.957 1.00 25.00 H new ATOM 688 N VAL A 45 14.168 4.011 15.545 1.00 25.00 N ATOM 689 CA VAL A 45 15.070 4.626 14.580 1.00 25.00 C ATOM 690 C VAL A 45 15.717 3.551 13.704 1.00 25.00 C ATOM 691 O VAL A 45 15.899 3.744 12.513 1.00 25.00 O ATOM 692 CB VAL A 45 16.109 5.546 15.295 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.887 4.784 16.372 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.051 6.199 14.283 1.00 25.00 C ATOM 0 H VAL A 45 14.419 4.168 16.521 1.00 25.00 H new ATOM 0 HA VAL A 45 14.501 5.276 13.915 1.00 25.00 H new ATOM 0 HB VAL A 45 15.557 6.341 15.797 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.601 5.456 16.849 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.193 4.402 17.120 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.422 3.952 15.914 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.765 6.834 14.808 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.589 5.425 13.735 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.472 6.803 13.584 1.00 25.00 H new ATOM 704 N GLU A 46 15.970 2.374 14.248 1.00 25.00 N ATOM 705 CA GLU A 46 16.540 1.303 13.442 1.00 25.00 C ATOM 706 C GLU A 46 15.498 0.669 12.542 1.00 25.00 C ATOM 707 O GLU A 46 15.830 0.079 11.528 1.00 25.00 O ATOM 708 CB GLU A 46 17.165 0.238 14.320 1.00 25.00 C ATOM 709 CG GLU A 46 18.216 0.794 15.263 1.00 25.00 C ATOM 710 CD GLU A 46 19.105 -0.293 15.838 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.731 -0.046 16.883 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.113 -1.417 15.295 1.00 25.00 O ATOM 0 H GLU A 46 15.795 2.135 15.224 1.00 25.00 H new ATOM 0 HA GLU A 46 17.313 1.750 12.817 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.384 -0.251 14.902 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.618 -0.527 13.689 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.831 1.520 14.731 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.725 1.328 16.077 1.00 25.00 H new ATOM 719 N GLU A 47 14.234 0.802 12.910 1.00 25.00 N ATOM 720 CA GLU A 47 13.157 0.212 12.123 1.00 25.00 C ATOM 721 C GLU A 47 12.723 1.146 10.989 1.00 25.00 C ATOM 722 O GLU A 47 12.273 0.686 9.958 1.00 25.00 O ATOM 723 CB GLU A 47 11.946 -0.120 13.015 1.00 25.00 C ATOM 724 CG GLU A 47 12.287 -0.873 14.303 1.00 25.00 C ATOM 725 CD GLU A 47 13.133 -2.092 14.064 1.00 25.00 C ATOM 726 OE1 GLU A 47 12.776 -3.036 13.423 1.00 25.00 O ATOM 727 OE2 GLU A 47 14.280 -2.046 14.673 1.00 25.00 O ATOM 0 H GLU A 47 13.928 1.308 13.741 1.00 25.00 H new ATOM 0 HA GLU A 47 13.539 -0.710 11.686 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.439 0.809 13.277 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.240 -0.717 12.438 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.812 -0.201 14.982 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.363 -1.170 14.799 1.00 25.00 H new ATOM 734 N CYS A 48 12.833 2.452 11.209 1.00 25.00 N ATOM 735 CA CYS A 48 12.315 3.445 10.255 1.00 25.00 C ATOM 736 C CYS A 48 13.344 4.352 9.572 1.00 25.00 C ATOM 737 O CYS A 48 12.997 5.040 8.618 1.00 25.00 O ATOM 738 CB CYS A 48 11.303 4.332 10.971 1.00 25.00 C ATOM 739 SG CYS A 48 9.904 3.404 11.671 1.00 25.00 S ATOM 0 H CYS A 48 13.274 2.854 12.036 1.00 25.00 H new ATOM 0 HA CYS A 48 11.885 2.848 9.451 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.807 4.875 11.771 1.00 25.00 H new ATOM 0 HB3 CYS A 48 10.923 5.076 10.271 1.00 25.00 H new ATOM 744 N CYS A 49 14.582 4.372 10.056 1.00 25.00 N ATOM 745 CA CYS A 49 15.648 5.177 9.429 1.00 25.00 C ATOM 746 C CYS A 49 16.689 4.253 8.796 1.00 25.00 C ATOM 747 O CYS A 49 17.078 4.433 7.651 1.00 25.00 O ATOM 748 CB CYS A 49 16.319 6.100 10.462 1.00 25.00 C ATOM 749 SG CYS A 49 17.512 7.296 9.766 1.00 25.00 S ATOM 0 H CYS A 49 14.880 3.845 10.877 1.00 25.00 H new ATOM 0 HA CYS A 49 15.201 5.801 8.655 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.543 6.651 10.993 1.00 25.00 H new ATOM 0 HB3 CYS A 49 16.833 5.483 11.199 1.00 25.00 H new ATOM 754 N PHE A 50 17.114 3.238 9.540 1.00 25.00 N ATOM 755 CA PHE A 50 18.084 2.264 9.022 1.00 25.00 C ATOM 756 C PHE A 50 17.374 1.184 8.198 1.00 25.00 C ATOM 757 O PHE A 50 18.009 0.421 7.470 1.00 25.00 O ATOM 758 CB PHE A 50 18.846 1.600 10.174 1.00 25.00 C ATOM 759 CG PHE A 50 19.760 2.540 10.928 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.128 2.606 10.611 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.264 3.354 11.966 1.00 25.00 C ATOM 762 CE1 PHE A 50 21.995 3.474 11.327 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.118 4.212 12.689 1.00 25.00 C ATOM 764 CZ PHE A 50 21.483 4.275 12.371 1.00 25.00 C ATOM 0 H PHE A 50 16.808 3.064 10.497 1.00 25.00 H new ATOM 0 HA PHE A 50 18.789 2.798 8.384 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.127 1.171 10.872 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.437 0.775 9.777 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.523 1.991 9.816 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.213 3.320 12.212 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.044 3.521 11.073 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.721 4.821 13.488 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.139 4.933 12.922 1.00 25.00 H new ATOM 774 N ARG A 51 16.055 1.125 8.332 1.00 25.00 N ATOM 775 CA ARG A 51 15.202 0.187 7.593 1.00 25.00 C ATOM 776 C ARG A 51 13.946 0.969 7.269 1.00 25.00 C ATOM 777 O ARG A 51 13.863 2.144 7.599 1.00 25.00 O ATOM 778 CB ARG A 51 14.852 -1.054 8.440 1.00 25.00 C ATOM 779 CG ARG A 51 16.044 -1.929 8.814 1.00 25.00 C ATOM 780 CD ARG A 51 16.669 -2.598 7.590 1.00 25.00 C ATOM 781 NE ARG A 51 17.874 -3.364 7.948 1.00 25.00 N ATOM 782 CZ ARG A 51 18.709 -3.925 7.078 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.523 -3.855 5.783 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.752 -4.570 7.523 1.00 25.00 N ATOM 0 H ARG A 51 15.535 1.733 8.964 1.00 25.00 H new ATOM 0 HA ARG A 51 15.707 -0.186 6.702 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.359 -0.725 9.355 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.132 -1.660 7.891 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.795 -1.322 9.319 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.724 -2.694 9.522 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.940 -3.262 7.125 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.926 -1.839 6.851 1.00 25.00 H new ATOM 0 HE ARG A 51 18.085 -3.473 8.940 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.715 -3.357 5.410 1.00 25.00 H new ATOM 0 HH12 ARG A 51 19.186 -4.299 5.148 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.919 -4.639 8.527 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.401 -5.005 6.867 1.00 25.00 H new ATOM 798 N SER A 52 12.976 0.319 6.652 1.00 25.00 N ATOM 799 CA SER A 52 11.693 0.951 6.343 1.00 25.00 C ATOM 800 C SER A 52 10.637 0.327 7.233 1.00 25.00 C ATOM 801 O SER A 52 10.754 -0.838 7.618 1.00 25.00 O ATOM 802 CB SER A 52 11.339 0.769 4.865 1.00 25.00 C ATOM 803 OG SER A 52 10.108 1.397 4.542 1.00 25.00 O ATOM 0 H SER A 52 13.047 -0.653 6.351 1.00 25.00 H new ATOM 0 HA SER A 52 11.750 2.023 6.529 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.134 1.185 4.246 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.278 -0.294 4.633 1.00 25.00 H new ATOM 0 HG SER A 52 9.912 1.263 3.591 1.00 25.00 H new ATOM 809 N CYS A 53 9.627 1.111 7.579 1.00 25.00 N ATOM 810 CA CYS A 53 8.579 0.668 8.478 1.00 25.00 C ATOM 811 C CYS A 53 7.252 1.236 8.014 1.00 25.00 C ATOM 812 O CYS A 53 7.208 2.183 7.238 1.00 25.00 O ATOM 813 CB CYS A 53 8.872 1.165 9.893 1.00 25.00 C ATOM 814 SG CYS A 53 8.746 2.975 10.063 1.00 25.00 S ATOM 0 H CYS A 53 9.513 2.068 7.245 1.00 25.00 H new ATOM 0 HA CYS A 53 8.536 -0.421 8.478 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.177 0.693 10.587 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.875 0.849 10.181 1.00 25.00 H new ATOM 819 N ASP A 54 6.177 0.663 8.522 1.00 25.00 N ATOM 820 CA ASP A 54 4.834 1.141 8.226 1.00 25.00 C ATOM 821 C ASP A 54 4.355 1.946 9.420 1.00 25.00 C ATOM 822 O ASP A 54 4.901 1.800 10.516 1.00 25.00 O ATOM 823 CB ASP A 54 3.906 -0.048 7.996 1.00 25.00 C ATOM 824 CG ASP A 54 3.349 -0.072 6.594 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.786 0.963 6.171 1.00 25.00 O ATOM 826 OD2 ASP A 54 3.458 -1.114 5.922 1.00 25.00 O ATOM 0 H ASP A 54 6.206 -0.142 9.148 1.00 25.00 H new ATOM 0 HA ASP A 54 4.836 1.759 7.328 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.450 -0.973 8.185 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.084 -0.009 8.711 1.00 25.00 H new ATOM 831 N LEU A 55 3.302 2.739 9.244 1.00 25.00 N ATOM 832 CA LEU A 55 2.732 3.517 10.360 1.00 25.00 C ATOM 833 C LEU A 55 2.289 2.579 11.464 1.00 25.00 C ATOM 834 O LEU A 55 2.305 2.917 12.634 1.00 25.00 O ATOM 835 CB LEU A 55 1.538 4.371 9.882 1.00 25.00 C ATOM 836 CG LEU A 55 0.075 3.966 10.169 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.812 5.209 10.101 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.430 2.936 9.143 1.00 25.00 C ATOM 0 H LEU A 55 2.824 2.865 8.352 1.00 25.00 H new ATOM 0 HA LEU A 55 3.501 4.189 10.742 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.676 5.367 10.302 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.632 4.465 8.800 1.00 25.00 H new ATOM 0 HG LEU A 55 0.032 3.517 11.161 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.846 4.930 10.303 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.480 5.934 10.844 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.743 5.651 9.107 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.462 2.671 9.372 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.378 3.364 8.142 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.193 2.042 9.188 1.00 25.00 H new ATOM 850 N ALA A 56 1.907 1.386 11.057 1.00 25.00 N ATOM 851 CA ALA A 56 1.393 0.382 11.955 1.00 25.00 C ATOM 852 C ALA A 56 2.513 -0.217 12.819 1.00 25.00 C ATOM 853 O ALA A 56 2.332 -0.441 14.008 1.00 25.00 O ATOM 854 CB ALA A 56 0.709 -0.670 11.118 1.00 25.00 C ATOM 0 H ALA A 56 1.947 1.087 10.083 1.00 25.00 H new ATOM 0 HA ALA A 56 0.679 0.824 12.650 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.307 -1.447 11.768 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.104 -0.214 10.553 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.428 -1.110 10.428 1.00 25.00 H new ATOM 860 N LEU A 57 3.686 -0.417 12.229 1.00 25.00 N ATOM 861 CA LEU A 57 4.853 -0.894 12.977 1.00 25.00 C ATOM 862 C LEU A 57 5.265 0.212 13.934 1.00 25.00 C ATOM 863 O LEU A 57 5.571 -0.019 15.098 1.00 25.00 O ATOM 864 CB LEU A 57 6.003 -1.218 12.007 1.00 25.00 C ATOM 865 CG LEU A 57 7.301 -1.833 12.580 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.052 -2.516 11.436 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.238 -0.816 13.251 1.00 25.00 C ATOM 0 H LEU A 57 3.858 -0.258 11.236 1.00 25.00 H new ATOM 0 HA LEU A 57 4.613 -1.803 13.528 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.617 -1.903 11.252 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.272 -0.296 11.492 1.00 25.00 H new ATOM 0 HG LEU A 57 7.002 -2.534 13.360 1.00 25.00 H new ATOM 0 HD11 LEU A 57 8.973 -2.958 11.818 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.426 -3.297 11.005 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.293 -1.780 10.669 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.124 -1.329 13.626 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.536 -0.061 12.524 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.719 -0.335 14.080 1.00 25.00 H new ATOM 879 N LEU A 58 5.260 1.427 13.425 1.00 25.00 N ATOM 880 CA LEU A 58 5.654 2.590 14.174 1.00 25.00 C ATOM 881 C LEU A 58 4.752 2.833 15.389 1.00 25.00 C ATOM 882 O LEU A 58 5.223 3.187 16.467 1.00 25.00 O ATOM 883 CB LEU A 58 5.633 3.748 13.183 1.00 25.00 C ATOM 884 CG LEU A 58 6.257 5.050 13.624 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.951 5.716 12.450 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.202 5.955 14.177 1.00 25.00 C ATOM 0 H LEU A 58 4.978 1.631 12.466 1.00 25.00 H new ATOM 0 HA LEU A 58 6.648 2.466 14.603 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.139 3.423 12.274 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.595 3.945 12.917 1.00 25.00 H new ATOM 0 HG LEU A 58 6.995 4.848 14.400 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.399 6.655 12.777 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.730 5.057 12.066 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.224 5.915 11.663 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.657 6.893 14.494 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.455 6.155 13.409 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.724 5.477 15.032 1.00 25.00 H new ATOM 898 N GLU A 59 3.471 2.559 15.223 1.00 25.00 N ATOM 899 CA GLU A 59 2.477 2.695 16.286 1.00 25.00 C ATOM 900 C GLU A 59 2.709 1.743 17.472 1.00 25.00 C ATOM 901 O GLU A 59 2.266 2.006 18.582 1.00 25.00 O ATOM 902 CB GLU A 59 1.096 2.470 15.662 1.00 25.00 C ATOM 903 CG GLU A 59 -0.075 2.694 16.593 1.00 25.00 C ATOM 904 CD GLU A 59 -1.397 2.626 15.882 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.518 2.588 14.688 1.00 25.00 O ATOM 906 OE2 GLU A 59 -2.409 2.590 16.676 1.00 25.00 O ATOM 0 H GLU A 59 3.082 2.232 14.339 1.00 25.00 H new ATOM 0 HA GLU A 59 2.559 3.696 16.710 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.990 3.134 14.804 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.048 1.449 15.283 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.053 1.946 17.385 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.027 3.668 17.072 1.00 25.00 H new ATOM 914 N THR A 60 3.452 0.668 17.270 1.00 25.00 N ATOM 915 CA THR A 60 3.737 -0.264 18.370 1.00 25.00 C ATOM 916 C THR A 60 4.618 0.367 19.447 1.00 25.00 C ATOM 917 O THR A 60 4.716 -0.144 20.559 1.00 25.00 O ATOM 918 CB THR A 60 4.381 -1.566 17.873 1.00 25.00 C ATOM 919 OG1 THR A 60 5.709 -1.309 17.404 1.00 25.00 O ATOM 920 CG2 THR A 60 3.562 -2.153 16.737 1.00 25.00 C ATOM 0 H THR A 60 3.867 0.413 16.374 1.00 25.00 H new ATOM 0 HA THR A 60 2.770 -0.504 18.813 1.00 25.00 H new ATOM 0 HB THR A 60 4.415 -2.273 18.702 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.691 -0.571 16.760 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.028 -3.076 16.392 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.552 -2.365 17.088 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.517 -1.440 15.914 1.00 25.00 H new ATOM 928 N TYR A 61 5.280 1.465 19.107 1.00 25.00 N ATOM 929 CA TYR A 61 6.127 2.179 20.059 1.00 25.00 C ATOM 930 C TYR A 61 5.351 3.212 20.885 1.00 25.00 C ATOM 931 O TYR A 61 5.947 3.895 21.720 1.00 25.00 O ATOM 932 CB TYR A 61 7.274 2.867 19.315 1.00 25.00 C ATOM 933 CG TYR A 61 8.457 1.954 19.078 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.486 1.068 17.980 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.564 1.981 19.951 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.610 0.226 17.748 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.685 1.139 19.738 1.00 25.00 C ATOM 938 CZ TYR A 61 10.694 0.265 18.637 1.00 25.00 C ATOM 939 OH TYR A 61 11.773 -0.554 18.424 1.00 25.00 O ATOM 0 H TYR A 61 5.248 1.883 18.177 1.00 25.00 H new ATOM 0 HA TYR A 61 6.519 1.440 20.757 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.909 3.235 18.356 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.601 3.736 19.887 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.643 1.028 17.306 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.558 2.654 20.796 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.628 -0.437 16.895 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.525 1.169 20.416 1.00 25.00 H new ATOM 0 HH TYR A 61 11.874 -0.718 17.463 1.00 25.00 H new ATOM 949 N CYS A 62 4.044 3.331 20.681 1.00 25.00 N ATOM 950 CA CYS A 62 3.239 4.269 21.472 1.00 25.00 C ATOM 951 C CYS A 62 3.253 3.878 22.947 1.00 25.00 C ATOM 952 O CYS A 62 3.443 2.717 23.299 1.00 25.00 O ATOM 953 CB CYS A 62 1.791 4.314 20.976 1.00 25.00 C ATOM 954 SG CYS A 62 1.598 4.950 19.281 1.00 25.00 S ATOM 0 H CYS A 62 3.520 2.800 19.986 1.00 25.00 H new ATOM 0 HA CYS A 62 3.682 5.258 21.354 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.372 3.309 21.024 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.206 4.936 21.654 1.00 25.00 H new ATOM 959 N ALA A 63 3.062 4.862 23.814 1.00 25.00 N ATOM 960 CA ALA A 63 3.113 4.635 25.253 1.00 25.00 C ATOM 961 C ALA A 63 1.799 4.058 25.796 1.00 25.00 C ATOM 962 O ALA A 63 1.718 3.676 26.961 1.00 25.00 O ATOM 963 CB ALA A 63 3.464 5.945 25.962 1.00 25.00 C ATOM 0 H ALA A 63 2.870 5.827 23.546 1.00 25.00 H new ATOM 0 HA ALA A 63 3.886 3.893 25.452 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.503 5.777 27.038 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.435 6.298 25.615 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.705 6.694 25.739 1.00 25.00 H new