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= 0.287 USER MOD Single : A 16 THR OG1 : rot 78:sc= 0.444 USER MOD Single : A 18 GLN : amide:sc= -0.481 X(o=-0.48,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -68:sc= 1.2 USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 11.020 6.126 4.614 1.00 25.00 N ATOM 99 CA THR A 7 11.843 5.976 5.802 1.00 25.00 C ATOM 100 C THR A 7 11.740 7.282 6.562 1.00 25.00 C ATOM 101 O THR A 7 11.416 8.323 5.977 1.00 25.00 O ATOM 102 CB THR A 7 13.324 5.740 5.425 1.00 25.00 C ATOM 103 OG1 THR A 7 13.710 6.681 4.418 1.00 25.00 O ATOM 104 CG2 THR A 7 13.531 4.352 4.866 1.00 25.00 C ATOM 0 HA THR A 7 11.504 5.123 6.389 1.00 25.00 H new ATOM 0 HB THR A 7 13.923 5.858 6.328 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.913 7.002 3.947 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.582 4.216 4.610 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.240 3.612 5.612 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.921 4.225 3.972 1.00 25.00 H new ATOM 112 N LEU A 8 11.998 7.230 7.859 1.00 25.00 N ATOM 113 CA LEU A 8 11.952 8.407 8.715 1.00 25.00 C ATOM 114 C LEU A 8 13.148 8.439 9.603 1.00 25.00 C ATOM 115 O LEU A 8 13.572 7.429 10.147 1.00 25.00 O ATOM 116 CB LEU A 8 10.752 8.390 9.632 1.00 25.00 C ATOM 117 CG LEU A 8 9.383 8.416 9.001 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.326 8.254 10.022 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.159 9.717 8.219 1.00 25.00 C ATOM 0 H LEU A 8 12.245 6.370 8.349 1.00 25.00 H new ATOM 0 HA LEU A 8 11.909 9.270 8.050 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.818 7.496 10.252 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.829 9.248 10.300 1.00 25.00 H new ATOM 0 HG LEU A 8 9.328 7.579 8.305 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.348 8.276 9.540 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.457 7.300 10.533 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.392 9.066 10.746 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.164 9.708 7.775 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.247 10.568 8.895 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.907 9.801 7.431 1.00 25.00 H new ATOM 131 N CYS A 9 13.644 9.636 9.800 1.00 25.00 N ATOM 132 CA CYS A 9 14.832 9.851 10.608 1.00 25.00 C ATOM 133 C CYS A 9 14.672 11.135 11.404 1.00 25.00 C ATOM 134 O CYS A 9 13.950 12.043 10.983 1.00 25.00 O ATOM 135 CB CYS A 9 16.055 9.966 9.692 1.00 25.00 C ATOM 136 SG CYS A 9 16.382 8.488 8.666 1.00 25.00 S ATOM 0 H CYS A 9 13.242 10.488 9.409 1.00 25.00 H new ATOM 0 HA CYS A 9 14.968 9.013 11.292 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.920 10.825 9.035 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.933 10.168 10.305 1.00 25.00 H new ATOM 141 N GLY A 10 15.366 11.221 12.530 1.00 25.00 N ATOM 142 CA GLY A 10 15.361 12.438 13.328 1.00 25.00 C ATOM 143 C GLY A 10 13.973 12.940 13.678 1.00 25.00 C ATOM 144 O GLY A 10 13.102 12.180 14.104 1.00 25.00 O ATOM 0 H GLY A 10 15.937 10.466 12.910 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.914 12.258 14.250 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.892 13.219 12.784 1.00 25.00 H new ATOM 148 N GLY A 11 13.770 14.233 13.471 1.00 25.00 N ATOM 149 CA GLY A 11 12.498 14.861 13.783 1.00 25.00 C ATOM 150 C GLY A 11 11.329 14.358 12.959 1.00 25.00 C ATOM 151 O GLY A 11 10.211 14.395 13.430 1.00 25.00 O ATOM 0 H GLY A 11 14.472 14.867 13.088 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.278 14.701 14.838 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.593 15.937 13.637 1.00 25.00 H new ATOM 155 N GLU A 12 11.568 13.850 11.756 1.00 25.00 N ATOM 156 CA GLU A 12 10.464 13.351 10.927 1.00 25.00 C ATOM 157 C GLU A 12 9.859 12.101 11.553 1.00 25.00 C ATOM 158 O GLU A 12 8.666 11.838 11.437 1.00 25.00 O ATOM 159 CB GLU A 12 10.940 13.013 9.508 1.00 25.00 C ATOM 160 CG GLU A 12 11.693 14.138 8.803 1.00 25.00 C ATOM 161 CD GLU A 12 10.948 15.443 8.825 1.00 25.00 C ATOM 162 OE1 GLU A 12 11.417 16.455 9.260 1.00 25.00 O ATOM 163 OE2 GLU A 12 9.755 15.376 8.323 1.00 25.00 O ATOM 0 H GLU A 12 12.493 13.771 11.334 1.00 25.00 H new ATOM 0 HA GLU A 12 9.715 14.141 10.870 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.586 12.136 9.555 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.074 12.740 8.905 1.00 25.00 H new ATOM 0 HG2 GLU A 12 12.665 14.272 9.279 1.00 25.00 H new ATOM 0 HG3 GLU A 12 11.881 13.850 7.769 1.00 25.00 H new ATOM 170 N LEU A 13 10.698 11.325 12.223 1.00 25.00 N ATOM 171 CA LEU A 13 10.231 10.110 12.875 1.00 25.00 C ATOM 172 C LEU A 13 9.422 10.495 14.106 1.00 25.00 C ATOM 173 O LEU A 13 8.367 9.936 14.365 1.00 25.00 O ATOM 174 CB LEU A 13 11.426 9.220 13.239 1.00 25.00 C ATOM 175 CG LEU A 13 11.134 7.811 13.785 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.019 7.077 13.031 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.426 7.003 13.711 1.00 25.00 C ATOM 0 H LEU A 13 11.695 11.512 12.329 1.00 25.00 H new ATOM 0 HA LEU A 13 9.591 9.539 12.202 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.046 9.112 12.349 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.023 9.749 13.981 1.00 25.00 H new ATOM 0 HG LEU A 13 10.780 7.917 14.810 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.869 6.091 13.472 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.094 7.650 13.101 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.299 6.967 11.983 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.249 5.997 14.092 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.760 6.944 12.675 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.194 7.489 14.313 1.00 25.00 H new ATOM 189 N VAL A 14 9.905 11.499 14.825 1.00 25.00 N ATOM 190 CA VAL A 14 9.217 12.020 16.011 1.00 25.00 C ATOM 191 C VAL A 14 7.862 12.609 15.634 1.00 25.00 C ATOM 192 O VAL A 14 6.874 12.378 16.318 1.00 25.00 O ATOM 193 CB VAL A 14 10.088 13.114 16.699 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.301 13.873 17.777 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.333 12.472 17.308 1.00 25.00 C ATOM 0 H VAL A 14 10.780 11.977 14.609 1.00 25.00 H new ATOM 0 HA VAL A 14 9.060 11.193 16.704 1.00 25.00 H new ATOM 0 HB VAL A 14 10.383 13.838 15.939 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.943 14.627 18.233 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.437 14.359 17.323 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.963 13.173 18.542 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.940 13.239 17.788 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.034 11.729 18.048 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.914 11.988 16.523 1.00 25.00 H new ATOM 205 N ASP A 15 7.818 13.341 14.534 1.00 25.00 N ATOM 206 CA ASP A 15 6.578 13.947 14.051 1.00 25.00 C ATOM 207 C ASP A 15 5.530 12.873 13.787 1.00 25.00 C ATOM 208 O ASP A 15 4.400 12.959 14.254 1.00 25.00 O ATOM 209 CB ASP A 15 6.861 14.713 12.760 1.00 25.00 C ATOM 210 CG ASP A 15 5.638 15.422 12.230 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.317 16.513 12.741 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.019 14.902 11.281 1.00 25.00 O ATOM 0 H ASP A 15 8.632 13.534 13.950 1.00 25.00 H new ATOM 0 HA ASP A 15 6.197 14.629 14.811 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.651 15.442 12.940 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.232 14.021 12.004 1.00 25.00 H new ATOM 217 N THR A 16 5.933 11.819 13.099 1.00 25.00 N ATOM 218 CA THR A 16 5.015 10.726 12.797 1.00 25.00 C ATOM 219 C THR A 16 4.585 9.989 14.070 1.00 25.00 C ATOM 220 O THR A 16 3.434 9.596 14.212 1.00 25.00 O ATOM 221 CB THR A 16 5.665 9.740 11.824 1.00 25.00 C ATOM 222 OG1 THR A 16 6.103 10.449 10.663 1.00 25.00 O ATOM 223 CG2 THR A 16 4.687 8.675 11.381 1.00 25.00 C ATOM 0 H THR A 16 6.880 11.694 12.740 1.00 25.00 H new ATOM 0 HA THR A 16 4.127 11.158 12.336 1.00 25.00 H new ATOM 0 HB THR A 16 6.501 9.264 12.337 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.937 10.922 10.864 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.181 7.992 10.691 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.334 8.120 12.251 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.839 9.144 10.882 1.00 25.00 H new ATOM 231 N LEU A 17 5.493 9.835 15.018 1.00 25.00 N ATOM 232 CA LEU A 17 5.156 9.194 16.290 1.00 25.00 C ATOM 233 C LEU A 17 4.116 10.013 17.062 1.00 25.00 C ATOM 234 O LEU A 17 3.210 9.447 17.674 1.00 25.00 O ATOM 235 CB LEU A 17 6.421 8.965 17.116 1.00 25.00 C ATOM 236 CG LEU A 17 7.202 7.714 16.673 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.675 7.851 16.965 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.666 6.454 17.360 1.00 25.00 C ATOM 0 H LEU A 17 6.463 10.140 14.939 1.00 25.00 H new ATOM 0 HA LEU A 17 4.708 8.222 16.083 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.067 9.839 17.034 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.151 8.866 18.167 1.00 25.00 H new ATOM 0 HG LEU A 17 7.063 7.620 15.596 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.196 6.950 16.640 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.073 8.714 16.431 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.822 7.988 18.036 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.237 5.587 17.027 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.763 6.560 18.441 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.616 6.317 17.102 1.00 25.00 H new ATOM 250 N GLN A 18 4.199 11.334 16.982 1.00 25.00 N ATOM 251 CA GLN A 18 3.167 12.187 17.575 1.00 25.00 C ATOM 252 C GLN A 18 1.857 12.035 16.797 1.00 25.00 C ATOM 253 O GLN A 18 0.791 12.019 17.386 1.00 25.00 O ATOM 254 CB GLN A 18 3.583 13.661 17.562 1.00 25.00 C ATOM 255 CG GLN A 18 4.751 13.986 18.474 1.00 25.00 C ATOM 256 CD GLN A 18 5.065 15.462 18.489 1.00 25.00 C ATOM 257 OE1 GLN A 18 4.365 16.249 19.099 1.00 25.00 O ATOM 258 NE2 GLN A 18 6.127 15.840 17.829 1.00 25.00 N ATOM 0 H GLN A 18 4.957 11.837 16.520 1.00 25.00 H new ATOM 0 HA GLN A 18 3.031 11.872 18.610 1.00 25.00 H new ATOM 0 HB2 GLN A 18 3.843 13.944 16.542 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.728 14.271 17.854 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.523 13.654 19.487 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.631 13.432 18.147 1.00 25.00 H new ATOM 0 HE21 GLN A 18 6.689 15.151 17.330 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.394 16.824 17.813 1.00 25.00 H new ATOM 267 N PHE A 19 1.936 11.907 15.483 1.00 25.00 N ATOM 268 CA PHE A 19 0.736 11.770 14.656 1.00 25.00 C ATOM 269 C PHE A 19 -0.072 10.497 14.956 1.00 25.00 C ATOM 270 O PHE A 19 -1.294 10.550 15.037 1.00 25.00 O ATOM 271 CB PHE A 19 1.126 11.793 13.172 1.00 25.00 C ATOM 272 CG PHE A 19 -0.048 11.713 12.236 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.761 12.872 11.882 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.447 10.472 11.699 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.876 12.799 11.007 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.558 10.385 10.824 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.274 11.552 10.478 1.00 25.00 C ATOM 0 H PHE A 19 2.813 11.894 14.962 1.00 25.00 H new ATOM 0 HA PHE A 19 0.092 12.615 14.899 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.682 12.708 12.966 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.798 10.959 12.969 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.457 13.829 12.280 1.00 25.00 H new ATOM 0 HD2 PHE A 19 0.100 9.578 11.958 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.419 13.695 10.746 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -1.857 9.428 10.422 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.122 11.491 9.812 1.00 25.00 H new ATOM 287 N VAL A 20 0.589 9.352 15.101 1.00 25.00 N ATOM 288 CA VAL A 20 -0.143 8.084 15.288 1.00 25.00 C ATOM 289 C VAL A 20 -0.739 7.912 16.687 1.00 25.00 C ATOM 290 O VAL A 20 -1.650 7.108 16.871 1.00 25.00 O ATOM 291 CB VAL A 20 0.738 6.828 14.970 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.345 6.945 13.592 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.836 6.634 16.006 1.00 25.00 C ATOM 0 H VAL A 20 1.605 9.266 15.094 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.962 8.151 14.572 1.00 25.00 H new ATOM 0 HB VAL A 20 0.086 5.955 15.003 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.954 6.065 13.387 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.550 7.018 12.849 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.969 7.837 13.544 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.425 5.753 15.751 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.482 7.512 16.020 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.388 6.498 16.990 1.00 25.00 H new ATOM 303 N CYS A 21 -0.195 8.619 17.673 1.00 25.00 N ATOM 304 CA CYS A 21 -0.623 8.425 19.074 1.00 25.00 C ATOM 305 C CYS A 21 -0.984 9.666 19.898 1.00 25.00 C ATOM 306 O CYS A 21 -1.575 9.537 20.968 1.00 25.00 O ATOM 307 CB CYS A 21 0.436 7.598 19.814 1.00 25.00 C ATOM 308 SG CYS A 21 0.069 5.822 19.635 1.00 25.00 S ATOM 0 H CYS A 21 0.532 9.323 17.542 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.579 7.909 18.982 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.426 7.816 19.414 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.452 7.871 20.869 1.00 25.00 H new ATOM 313 N GLY A 22 -0.682 10.858 19.417 1.00 25.00 N ATOM 314 CA GLY A 22 -1.073 12.064 20.131 1.00 25.00 C ATOM 315 C GLY A 22 -0.526 12.153 21.544 1.00 25.00 C ATOM 316 O GLY A 22 0.641 11.853 21.813 1.00 25.00 O ATOM 0 H GLY A 22 -0.174 11.019 18.547 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.735 12.933 19.567 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.161 12.113 20.170 1.00 25.00 H new ATOM 320 N ASP A 23 -1.396 12.545 22.465 1.00 25.00 N ATOM 321 CA ASP A 23 -1.031 12.731 23.873 1.00 25.00 C ATOM 322 C ASP A 23 -0.785 11.419 24.624 1.00 25.00 C ATOM 323 O ASP A 23 -0.414 11.426 25.795 1.00 25.00 O ATOM 324 CB ASP A 23 -2.124 13.529 24.601 1.00 25.00 C ATOM 325 CG ASP A 23 -3.356 12.685 24.934 1.00 25.00 C ATOM 326 OD1 ASP A 23 -4.010 12.985 25.951 1.00 25.00 O ATOM 327 OD2 ASP A 23 -3.666 11.712 24.209 1.00 25.00 O ATOM 0 H ASP A 23 -2.376 12.744 22.263 1.00 25.00 H new ATOM 0 HA ASP A 23 -0.088 13.278 23.868 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -1.713 13.942 25.522 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -2.425 14.373 23.980 1.00 25.00 H new ATOM 332 N ARG A 24 -0.967 10.291 23.948 1.00 25.00 N ATOM 333 CA ARG A 24 -0.707 8.988 24.564 1.00 25.00 C ATOM 334 C ARG A 24 0.791 8.778 24.693 1.00 25.00 C ATOM 335 O ARG A 24 1.244 7.968 25.500 1.00 25.00 O ATOM 336 CB ARG A 24 -1.322 7.862 23.728 1.00 25.00 C ATOM 337 CG ARG A 24 -2.851 7.946 23.554 1.00 25.00 C ATOM 338 CD ARG A 24 -3.595 7.820 24.883 1.00 25.00 C ATOM 339 NE ARG A 24 -3.907 9.131 25.485 1.00 25.00 N ATOM 340 CZ ARG A 24 -4.357 9.316 26.720 1.00 25.00 C ATOM 341 NH1 ARG A 24 -4.559 8.318 27.547 1.00 25.00 N ATOM 342 NH2 ARG A 24 -4.608 10.520 27.138 1.00 25.00 N ATOM 0 H ARG A 24 -1.291 10.248 22.982 1.00 25.00 H new ATOM 0 HA ARG A 24 -1.164 8.970 25.553 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.858 7.866 22.742 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.075 6.907 24.193 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -3.109 8.895 23.084 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -3.181 7.156 22.879 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.521 7.267 24.726 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.991 7.239 25.580 1.00 25.00 H new ATOM 0 HE ARG A 24 -3.766 9.959 24.907 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.369 7.361 27.248 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.906 8.499 28.489 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -4.459 11.316 26.518 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -4.954 10.669 28.086 1.00 25.00 H new ATOM 356 N GLY A 25 1.554 9.535 23.915 1.00 25.00 N ATOM 357 CA GLY A 25 3.000 9.482 23.991 1.00 25.00 C ATOM 358 C GLY A 25 3.593 8.284 23.282 1.00 25.00 C ATOM 359 O GLY A 25 2.886 7.400 22.800 1.00 25.00 O ATOM 0 H GLY A 25 1.191 10.192 23.225 1.00 25.00 H new ATOM 0 HA2 GLY A 25 3.413 10.393 23.558 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.301 9.462 25.038 1.00 25.00 H new ATOM 363 N PHE A 26 4.914 8.255 23.228 1.00 25.00 N ATOM 364 CA PHE A 26 5.654 7.188 22.563 1.00 25.00 C ATOM 365 C PHE A 26 7.054 7.109 23.152 1.00 25.00 C ATOM 366 O PHE A 26 7.455 7.974 23.933 1.00 25.00 O ATOM 367 CB PHE A 26 5.745 7.477 21.062 1.00 25.00 C ATOM 368 CG PHE A 26 6.451 8.761 20.747 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.728 9.965 20.651 1.00 25.00 C ATOM 370 CD2 PHE A 26 7.846 8.780 20.550 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.392 11.181 20.384 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.520 9.992 20.278 1.00 25.00 C ATOM 373 CZ PHE A 26 7.792 11.194 20.203 1.00 25.00 C ATOM 0 H PHE A 26 5.508 8.972 23.645 1.00 25.00 H new ATOM 0 HA PHE A 26 5.138 6.240 22.713 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.266 6.654 20.572 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.739 7.512 20.644 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.656 9.958 20.783 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.406 7.858 20.607 1.00 25.00 H new ATOM 0 HE1 PHE A 26 5.830 12.101 20.318 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.590 9.996 20.128 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.303 12.125 20.007 1.00 25.00 H new ATOM 383 N TYR A 27 7.810 6.102 22.748 1.00 25.00 N ATOM 384 CA TYR A 27 9.210 5.979 23.130 1.00 25.00 C ATOM 385 C TYR A 27 10.023 5.605 21.907 1.00 25.00 C ATOM 386 O TYR A 27 9.486 5.105 20.936 1.00 25.00 O ATOM 387 CB TYR A 27 9.392 4.923 24.221 1.00 25.00 C ATOM 388 CG TYR A 27 8.542 3.679 24.064 1.00 25.00 C ATOM 389 CD1 TYR A 27 7.429 3.453 24.908 1.00 25.00 C ATOM 390 CD2 TYR A 27 8.849 2.709 23.095 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.657 2.279 24.785 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.064 1.537 22.967 1.00 25.00 C ATOM 393 CZ TYR A 27 6.975 1.337 23.808 1.00 25.00 C ATOM 394 OH TYR A 27 6.223 0.205 23.663 1.00 25.00 O ATOM 0 H TYR A 27 7.474 5.349 22.148 1.00 25.00 H new ATOM 0 HA TYR A 27 9.552 6.934 23.529 1.00 25.00 H new ATOM 0 HB2 TYR A 27 10.441 4.626 24.246 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.167 5.378 25.186 1.00 25.00 H new ATOM 0 HD1 TYR A 27 7.168 4.188 25.655 1.00 25.00 H new ATOM 0 HD2 TYR A 27 9.694 2.859 22.440 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.821 2.110 25.447 1.00 25.00 H new ATOM 0 HE2 TYR A 27 8.311 0.800 22.217 1.00 25.00 H new ATOM 0 HH TYR A 27 6.587 -0.339 22.933 1.00 25.00 H new ATOM 404 N PHE A 28 11.328 5.832 21.956 1.00 25.00 N ATOM 405 CA PHE A 28 12.184 5.504 20.828 1.00 25.00 C ATOM 406 C PHE A 28 12.873 4.190 21.111 1.00 25.00 C ATOM 407 O PHE A 28 13.129 3.402 20.217 1.00 25.00 O ATOM 408 CB PHE A 28 13.250 6.591 20.652 1.00 25.00 C ATOM 409 CG PHE A 28 13.114 7.380 19.379 1.00 25.00 C ATOM 410 CD1 PHE A 28 14.156 7.383 18.430 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.958 8.140 19.124 1.00 25.00 C ATOM 412 CE1 PHE A 28 14.044 8.140 17.235 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.837 8.897 17.934 1.00 25.00 C ATOM 414 CZ PHE A 28 12.883 8.899 16.992 1.00 25.00 C ATOM 0 H PHE A 28 11.812 6.238 22.757 1.00 25.00 H new ATOM 0 HA PHE A 28 11.583 5.435 19.921 1.00 25.00 H new ATOM 0 HB2 PHE A 28 13.200 7.275 21.499 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.236 6.126 20.676 1.00 25.00 H new ATOM 0 HD1 PHE A 28 15.049 6.803 18.614 1.00 25.00 H new ATOM 0 HD2 PHE A 28 11.153 8.146 19.845 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.847 8.134 16.513 1.00 25.00 H new ATOM 0 HE2 PHE A 28 10.942 9.473 17.749 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.795 9.481 16.086 1.00 25.00 H new ATOM 424 N ASN A 29 13.220 4.002 22.378 1.00 25.00 N ATOM 425 CA ASN A 29 14.128 2.938 22.798 1.00 25.00 C ATOM 426 C ASN A 29 13.526 1.917 23.736 1.00 25.00 C ATOM 427 O ASN A 29 14.247 1.230 24.461 1.00 25.00 O ATOM 428 CB ASN A 29 15.316 3.597 23.491 1.00 25.00 C ATOM 429 CG ASN A 29 15.924 4.697 22.672 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.720 5.861 22.959 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.640 4.346 21.647 1.00 25.00 N ATOM 0 H ASN A 29 12.881 4.582 23.145 1.00 25.00 H new ATOM 0 HA ASN A 29 14.403 2.385 21.900 1.00 25.00 H new ATOM 0 HB2 ASN A 29 14.994 4.000 24.451 1.00 25.00 H new ATOM 0 HB3 ASN A 29 16.075 2.843 23.700 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.056 5.059 21.047 1.00 25.00 H new ATOM 0 HD22 ASN A 29 16.787 3.358 21.442 1.00 25.00 H new ATOM 438 N ARG A 30 12.204 1.823 23.716 1.00 25.00 N ATOM 439 CA ARG A 30 11.471 0.805 24.488 1.00 25.00 C ATOM 440 C ARG A 30 11.919 0.669 25.931 1.00 25.00 C ATOM 441 O ARG A 30 12.339 -0.402 26.368 1.00 25.00 O ATOM 442 CB ARG A 30 11.623 -0.520 23.768 1.00 25.00 C ATOM 443 CG ARG A 30 11.234 -0.352 22.359 1.00 25.00 C ATOM 444 CD ARG A 30 10.873 -1.655 21.663 1.00 25.00 C ATOM 445 NE ARG A 30 12.057 -2.487 21.392 1.00 25.00 N ATOM 446 CZ ARG A 30 12.054 -3.617 20.692 1.00 25.00 C ATOM 447 NH1 ARG A 30 10.958 -4.114 20.171 1.00 25.00 N ATOM 448 NH2 ARG A 30 13.176 -4.258 20.511 1.00 25.00 N ATOM 0 H ARG A 30 11.604 2.442 23.171 1.00 25.00 H new ATOM 0 HA ARG A 30 10.430 1.123 24.544 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.654 -0.867 23.834 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.000 -1.279 24.242 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.382 0.326 22.305 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.054 0.122 21.819 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.172 -2.214 22.283 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.363 -1.435 20.725 1.00 25.00 H new ATOM 0 HE ARG A 30 12.950 -2.172 21.771 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.069 -3.631 20.297 1.00 25.00 H new ATOM 0 HH12 ARG A 30 10.995 -4.984 19.640 1.00 25.00 H new ATOM 0 HH21 ARG A 30 14.042 -3.891 20.905 1.00 25.00 H new ATOM 0 HH22 ARG A 30 13.187 -5.126 19.976 1.00 25.00 H new ATOM 462 N PRO A 31 11.892 1.780 26.680 1.00 25.00 N ATOM 463 CA PRO A 31 12.464 1.635 28.012 1.00 25.00 C ATOM 464 C PRO A 31 11.578 0.902 29.003 1.00 25.00 C ATOM 465 O PRO A 31 12.064 0.204 29.876 1.00 25.00 O ATOM 466 CB PRO A 31 12.642 3.082 28.452 1.00 25.00 C ATOM 467 CG PRO A 31 11.551 3.837 27.735 1.00 25.00 C ATOM 468 CD PRO A 31 11.473 3.166 26.400 1.00 25.00 C ATOM 0 HA PRO A 31 13.374 1.035 27.983 1.00 25.00 H new ATOM 0 HB2 PRO A 31 12.548 3.182 29.533 1.00 25.00 H new ATOM 0 HB3 PRO A 31 13.628 3.460 28.182 1.00 25.00 H new ATOM 0 HG2 PRO A 31 10.603 3.775 28.270 1.00 25.00 H new ATOM 0 HG3 PRO A 31 11.794 4.895 27.638 1.00 25.00 H new ATOM 0 HD2 PRO A 31 10.463 3.204 25.991 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.130 3.644 25.673 1.00 25.00 H new ATOM 662 N GLY A 43 16.126 0.687 18.654 1.00 25.00 N ATOM 663 CA GLY A 43 14.734 1.092 18.723 1.00 25.00 C ATOM 664 C GLY A 43 14.095 1.424 17.391 1.00 25.00 C ATOM 665 O GLY A 43 14.513 0.919 16.356 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.162 0.292 19.194 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.657 1.964 19.373 1.00 25.00 H new ATOM 669 N ILE A 44 13.088 2.289 17.420 1.00 25.00 N ATOM 670 CA ILE A 44 12.322 2.674 16.223 1.00 25.00 C ATOM 671 C ILE A 44 13.225 3.292 15.156 1.00 25.00 C ATOM 672 O ILE A 44 12.987 3.140 13.971 1.00 25.00 O ATOM 673 CB ILE A 44 11.175 3.678 16.611 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.248 3.982 15.422 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.754 5.001 17.135 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.201 2.923 15.128 1.00 25.00 C ATOM 0 H ILE A 44 12.772 2.749 18.274 1.00 25.00 H new ATOM 0 HA ILE A 44 11.880 1.770 15.805 1.00 25.00 H new ATOM 0 HB ILE A 44 10.594 3.192 17.395 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.741 4.928 15.611 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.861 4.121 14.531 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.939 5.677 17.396 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.362 4.807 18.019 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.372 5.459 16.363 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.600 3.233 14.273 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.694 1.977 14.902 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.556 2.797 15.998 1.00 25.00 H new ATOM 688 N VAL A 45 14.294 3.948 15.573 1.00 25.00 N ATOM 689 CA VAL A 45 15.220 4.551 14.623 1.00 25.00 C ATOM 690 C VAL A 45 15.865 3.468 13.747 1.00 25.00 C ATOM 691 O VAL A 45 16.097 3.684 12.568 1.00 25.00 O ATOM 692 CB VAL A 45 16.272 5.438 15.355 1.00 25.00 C ATOM 693 CG1 VAL A 45 17.161 4.608 16.284 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.111 6.229 14.348 1.00 25.00 C ATOM 0 H VAL A 45 14.543 4.078 16.554 1.00 25.00 H new ATOM 0 HA VAL A 45 14.666 5.214 13.959 1.00 25.00 H new ATOM 0 HB VAL A 45 15.729 6.149 15.977 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.882 5.261 16.777 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.543 4.117 17.036 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.692 3.855 15.702 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.838 6.841 14.882 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.634 5.537 13.687 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.459 6.873 13.757 1.00 25.00 H new ATOM 704 N GLU A 46 16.075 2.275 14.279 1.00 25.00 N ATOM 705 CA GLU A 46 16.635 1.201 13.468 1.00 25.00 C ATOM 706 C GLU A 46 15.576 0.648 12.532 1.00 25.00 C ATOM 707 O GLU A 46 15.883 0.204 11.441 1.00 25.00 O ATOM 708 CB GLU A 46 17.190 0.077 14.332 1.00 25.00 C ATOM 709 CG GLU A 46 18.218 0.537 15.343 1.00 25.00 C ATOM 710 CD GLU A 46 19.023 -0.628 15.889 1.00 25.00 C ATOM 711 OE1 GLU A 46 20.205 -0.437 16.237 1.00 25.00 O ATOM 712 OE2 GLU A 46 18.457 -1.731 16.021 1.00 25.00 O ATOM 0 H GLU A 46 15.872 2.026 15.247 1.00 25.00 H new ATOM 0 HA GLU A 46 17.457 1.620 12.887 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.366 -0.405 14.858 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.640 -0.677 13.686 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.890 1.258 14.878 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.718 1.051 16.164 1.00 25.00 H new ATOM 719 N GLU A 47 14.324 0.701 12.960 1.00 25.00 N ATOM 720 CA GLU A 47 13.221 0.183 12.154 1.00 25.00 C ATOM 721 C GLU A 47 12.852 1.121 11.004 1.00 25.00 C ATOM 722 O GLU A 47 12.464 0.667 9.944 1.00 25.00 O ATOM 723 CB GLU A 47 11.982 -0.036 13.033 1.00 25.00 C ATOM 724 CG GLU A 47 12.171 -1.082 14.132 1.00 25.00 C ATOM 725 CD GLU A 47 12.453 -2.452 13.581 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.867 -2.938 12.664 1.00 25.00 O ATOM 727 OE2 GLU A 47 13.388 -3.075 14.207 1.00 25.00 O ATOM 0 H GLU A 47 14.043 1.096 13.858 1.00 25.00 H new ATOM 0 HA GLU A 47 13.557 -0.762 11.728 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.704 0.912 13.493 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.149 -0.338 12.398 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.993 -0.779 14.780 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.274 -1.120 14.751 1.00 25.00 H new ATOM 734 N CYS A 48 12.933 2.423 11.237 1.00 25.00 N ATOM 735 CA CYS A 48 12.464 3.405 10.257 1.00 25.00 C ATOM 736 C CYS A 48 13.540 4.231 9.555 1.00 25.00 C ATOM 737 O CYS A 48 13.253 4.817 8.526 1.00 25.00 O ATOM 738 CB CYS A 48 11.500 4.372 10.940 1.00 25.00 C ATOM 739 SG CYS A 48 9.985 3.582 11.566 1.00 25.00 S ATOM 0 H CYS A 48 13.317 2.828 12.091 1.00 25.00 H new ATOM 0 HA CYS A 48 11.996 2.806 9.476 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.014 4.857 11.769 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.225 5.155 10.233 1.00 25.00 H new ATOM 744 N CYS A 49 14.747 4.312 10.102 1.00 25.00 N ATOM 745 CA CYS A 49 15.811 5.112 9.473 1.00 25.00 C ATOM 746 C CYS A 49 16.853 4.202 8.827 1.00 25.00 C ATOM 747 O CYS A 49 17.270 4.425 7.698 1.00 25.00 O ATOM 748 CB CYS A 49 16.473 6.037 10.509 1.00 25.00 C ATOM 749 SG CYS A 49 17.584 7.302 9.803 1.00 25.00 S ATOM 0 H CYS A 49 15.019 3.844 10.967 1.00 25.00 H new ATOM 0 HA CYS A 49 15.363 5.730 8.695 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.692 6.538 11.081 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.040 5.426 11.211 1.00 25.00 H new ATOM 754 N PHE A 50 17.254 3.157 9.541 1.00 25.00 N ATOM 755 CA PHE A 50 18.225 2.195 9.005 1.00 25.00 C ATOM 756 C PHE A 50 17.517 1.112 8.189 1.00 25.00 C ATOM 757 O PHE A 50 18.153 0.362 7.443 1.00 25.00 O ATOM 758 CB PHE A 50 19.018 1.544 10.141 1.00 25.00 C ATOM 759 CG PHE A 50 19.904 2.504 10.898 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.251 2.677 10.528 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.405 3.231 11.993 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.090 3.566 11.249 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.228 4.106 12.725 1.00 25.00 C ATOM 764 CZ PHE A 50 21.575 4.277 12.354 1.00 25.00 C ATOM 0 H PHE A 50 16.929 2.950 10.485 1.00 25.00 H new ATOM 0 HA PHE A 50 18.912 2.737 8.355 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.320 1.082 10.839 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.634 0.744 9.729 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.650 2.128 9.688 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.370 3.115 12.278 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.120 3.698 10.953 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.827 4.646 13.570 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.211 4.949 12.912 1.00 25.00 H new ATOM 774 N ARG A 51 16.202 1.032 8.340 1.00 25.00 N ATOM 775 CA ARG A 51 15.354 0.094 7.595 1.00 25.00 C ATOM 776 C ARG A 51 14.125 0.894 7.213 1.00 25.00 C ATOM 777 O ARG A 51 14.057 2.073 7.514 1.00 25.00 O ATOM 778 CB ARG A 51 14.951 -1.124 8.449 1.00 25.00 C ATOM 779 CG ARG A 51 16.111 -1.949 8.977 1.00 25.00 C ATOM 780 CD ARG A 51 16.887 -2.652 7.872 1.00 25.00 C ATOM 781 NE ARG A 51 18.059 -3.351 8.423 1.00 25.00 N ATOM 782 CZ ARG A 51 19.045 -3.876 7.705 1.00 25.00 C ATOM 783 NH1 ARG A 51 19.061 -3.826 6.396 1.00 25.00 N ATOM 784 NH2 ARG A 51 20.036 -4.461 8.319 1.00 25.00 N ATOM 0 H ARG A 51 15.682 1.621 8.990 1.00 25.00 H new ATOM 0 HA ARG A 51 15.882 -0.308 6.731 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.358 -0.776 9.295 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.307 -1.770 7.852 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.788 -1.301 9.534 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.732 -2.693 9.678 1.00 25.00 H new ATOM 0 HD2 ARG A 51 16.239 -3.365 7.362 1.00 25.00 H new ATOM 0 HD3 ARG A 51 17.208 -1.924 7.127 1.00 25.00 H new ATOM 0 HE ARG A 51 18.119 -3.439 9.437 1.00 25.00 H new ATOM 0 HH11 ARG A 51 18.298 -3.372 5.894 1.00 25.00 H new ATOM 0 HH12 ARG A 51 19.836 -4.241 5.879 1.00 25.00 H new ATOM 0 HH21 ARG A 51 20.047 -4.511 9.338 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.800 -4.869 7.780 1.00 25.00 H new ATOM 798 N SER A 52 13.168 0.249 6.571 1.00 25.00 N ATOM 799 CA SER A 52 11.919 0.902 6.171 1.00 25.00 C ATOM 800 C SER A 52 10.813 0.392 7.083 1.00 25.00 C ATOM 801 O SER A 52 10.853 -0.760 7.511 1.00 25.00 O ATOM 802 CB SER A 52 11.603 0.577 4.707 1.00 25.00 C ATOM 803 OG SER A 52 10.564 1.396 4.195 1.00 25.00 O ATOM 0 H SER A 52 13.226 -0.735 6.310 1.00 25.00 H new ATOM 0 HA SER A 52 12.007 1.985 6.261 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.501 0.710 4.104 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.315 -0.471 4.622 1.00 25.00 H new ATOM 0 HG SER A 52 10.393 1.160 3.259 1.00 25.00 H new ATOM 809 N CYS A 53 9.837 1.238 7.380 1.00 25.00 N ATOM 810 CA CYS A 53 8.746 0.876 8.283 1.00 25.00 C ATOM 811 C CYS A 53 7.440 1.484 7.784 1.00 25.00 C ATOM 812 O CYS A 53 7.428 2.199 6.788 1.00 25.00 O ATOM 813 CB CYS A 53 9.051 1.381 9.698 1.00 25.00 C ATOM 814 SG CYS A 53 8.920 3.188 9.886 1.00 25.00 S ATOM 0 H CYS A 53 9.776 2.186 7.008 1.00 25.00 H new ATOM 0 HA CYS A 53 8.647 -0.209 8.308 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.366 0.903 10.398 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.058 1.070 9.974 1.00 25.00 H new ATOM 819 N ASP A 54 6.356 1.201 8.491 1.00 25.00 N ATOM 820 CA ASP A 54 5.031 1.729 8.168 1.00 25.00 C ATOM 821 C ASP A 54 4.437 2.292 9.457 1.00 25.00 C ATOM 822 O ASP A 54 4.934 1.981 10.540 1.00 25.00 O ATOM 823 CB ASP A 54 4.137 0.611 7.629 1.00 25.00 C ATOM 824 CG ASP A 54 2.719 1.077 7.402 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.531 2.075 6.678 1.00 25.00 O ATOM 826 OD2 ASP A 54 1.827 0.588 8.119 1.00 25.00 O ATOM 0 H ASP A 54 6.367 0.595 9.311 1.00 25.00 H new ATOM 0 HA ASP A 54 5.103 2.504 7.405 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.550 0.237 6.692 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.136 -0.222 8.332 1.00 25.00 H new ATOM 831 N LEU A 55 3.373 3.082 9.349 1.00 25.00 N ATOM 832 CA LEU A 55 2.701 3.672 10.513 1.00 25.00 C ATOM 833 C LEU A 55 2.231 2.614 11.496 1.00 25.00 C ATOM 834 O LEU A 55 2.205 2.845 12.697 1.00 25.00 O ATOM 835 CB LEU A 55 1.510 4.533 10.047 1.00 25.00 C ATOM 836 CG LEU A 55 0.044 4.146 10.342 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.820 5.409 10.340 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.503 3.172 9.287 1.00 25.00 C ATOM 0 H LEU A 55 2.949 3.334 8.456 1.00 25.00 H new ATOM 0 HA LEU A 55 3.425 4.299 11.033 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.661 5.528 10.466 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.597 4.627 8.964 1.00 25.00 H new ATOM 0 HG LEU A 55 0.012 3.656 11.315 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.856 5.141 10.548 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.462 6.096 11.107 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.758 5.890 9.364 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.537 2.921 9.525 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.461 3.640 8.303 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.100 2.264 9.283 1.00 25.00 H new ATOM 850 N ALA A 56 1.870 1.450 10.988 1.00 25.00 N ATOM 851 CA ALA A 56 1.367 0.382 11.823 1.00 25.00 C ATOM 852 C ALA A 56 2.492 -0.204 12.688 1.00 25.00 C ATOM 853 O ALA A 56 2.312 -0.457 13.874 1.00 25.00 O ATOM 854 CB ALA A 56 0.754 -0.669 10.930 1.00 25.00 C ATOM 0 H ALA A 56 1.917 1.222 9.995 1.00 25.00 H new ATOM 0 HA ALA A 56 0.608 0.764 12.505 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.368 -1.485 11.541 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.061 -0.228 10.356 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.512 -1.054 10.248 1.00 25.00 H new ATOM 860 N LEU A 57 3.669 -0.362 12.097 1.00 25.00 N ATOM 861 CA LEU A 57 4.846 -0.839 12.827 1.00 25.00 C ATOM 862 C LEU A 57 5.234 0.223 13.850 1.00 25.00 C ATOM 863 O LEU A 57 5.549 -0.064 14.999 1.00 25.00 O ATOM 864 CB LEU A 57 5.995 -1.083 11.831 1.00 25.00 C ATOM 865 CG LEU A 57 7.281 -1.760 12.344 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.034 -2.346 11.146 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.221 -0.814 13.104 1.00 25.00 C ATOM 0 H LEU A 57 3.839 -0.167 11.110 1.00 25.00 H new ATOM 0 HA LEU A 57 4.632 -1.776 13.341 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.603 -1.691 11.015 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.275 -0.119 11.405 1.00 25.00 H new ATOM 0 HG LEU A 57 6.973 -2.529 13.052 1.00 25.00 H new ATOM 0 HD11 LEU A 57 8.948 -2.829 11.492 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.403 -3.079 10.643 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.287 -1.547 10.449 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.103 -1.364 13.433 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.526 0.001 12.448 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.703 -0.406 13.972 1.00 25.00 H new ATOM 879 N LEU A 58 5.197 1.464 13.406 1.00 25.00 N ATOM 880 CA LEU A 58 5.557 2.609 14.200 1.00 25.00 C ATOM 881 C LEU A 58 4.655 2.812 15.424 1.00 25.00 C ATOM 882 O LEU A 58 5.129 3.183 16.496 1.00 25.00 O ATOM 883 CB LEU A 58 5.506 3.791 13.244 1.00 25.00 C ATOM 884 CG LEU A 58 6.020 5.125 13.726 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.693 5.843 12.573 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.881 5.957 14.257 1.00 25.00 C ATOM 0 H LEU A 58 4.907 1.704 12.458 1.00 25.00 H new ATOM 0 HA LEU A 58 6.548 2.480 14.635 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.070 3.521 12.351 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.469 3.926 12.937 1.00 25.00 H new ATOM 0 HG LEU A 58 6.740 4.969 14.529 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.067 6.808 12.914 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.524 5.241 12.205 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.972 5.996 11.770 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.262 6.918 14.602 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.150 6.120 13.465 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.406 5.435 15.088 1.00 25.00 H new ATOM 898 N GLU A 59 3.374 2.513 15.281 1.00 25.00 N ATOM 899 CA GLU A 59 2.405 2.643 16.371 1.00 25.00 C ATOM 900 C GLU A 59 2.726 1.728 17.562 1.00 25.00 C ATOM 901 O GLU A 59 2.377 2.033 18.701 1.00 25.00 O ATOM 902 CB GLU A 59 1.003 2.343 15.818 1.00 25.00 C ATOM 903 CG GLU A 59 -0.149 2.546 16.810 1.00 25.00 C ATOM 904 CD GLU A 59 -0.393 1.342 17.688 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.008 0.231 17.432 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.082 1.619 18.749 1.00 25.00 O ATOM 0 H GLU A 59 2.971 2.173 14.408 1.00 25.00 H new ATOM 0 HA GLU A 59 2.453 3.663 16.752 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.829 2.978 14.949 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.982 1.311 15.468 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.069 3.409 17.439 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.060 2.776 16.258 1.00 25.00 H new ATOM 914 N THR A 60 3.438 0.638 17.326 1.00 25.00 N ATOM 915 CA THR A 60 3.789 -0.287 18.410 1.00 25.00 C ATOM 916 C THR A 60 4.723 0.347 19.446 1.00 25.00 C ATOM 917 O THR A 60 4.879 -0.163 20.553 1.00 25.00 O ATOM 918 CB THR A 60 4.437 -1.576 17.870 1.00 25.00 C ATOM 919 OG1 THR A 60 5.737 -1.287 17.348 1.00 25.00 O ATOM 920 CG2 THR A 60 3.584 -2.173 16.756 1.00 25.00 C ATOM 0 H THR A 60 3.785 0.367 16.406 1.00 25.00 H new ATOM 0 HA THR A 60 2.848 -0.534 18.901 1.00 25.00 H new ATOM 0 HB THR A 60 4.515 -2.289 18.691 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.651 -0.740 16.539 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.055 -3.083 16.385 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.593 -2.409 17.144 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.493 -1.454 15.942 1.00 25.00 H new ATOM 928 N TYR A 61 5.355 1.453 19.078 1.00 25.00 N ATOM 929 CA TYR A 61 6.273 2.159 19.968 1.00 25.00 C ATOM 930 C TYR A 61 5.575 3.201 20.851 1.00 25.00 C ATOM 931 O TYR A 61 6.239 3.976 21.551 1.00 25.00 O ATOM 932 CB TYR A 61 7.373 2.823 19.140 1.00 25.00 C ATOM 933 CG TYR A 61 8.528 1.894 18.852 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.457 0.937 17.817 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.706 1.968 19.615 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.555 0.075 17.547 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.793 1.109 19.364 1.00 25.00 C ATOM 938 CZ TYR A 61 10.709 0.165 18.332 1.00 25.00 C ATOM 939 OH TYR A 61 11.768 -0.674 18.088 1.00 25.00 O ATOM 0 H TYR A 61 5.249 1.886 18.161 1.00 25.00 H new ATOM 0 HA TYR A 61 6.701 1.418 20.644 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.951 3.174 18.198 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.742 3.701 19.671 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.558 0.859 17.223 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.779 2.697 20.408 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.498 -0.643 16.742 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.688 1.177 19.965 1.00 25.00 H new ATOM 0 HH TYR A 61 11.789 -0.906 17.136 1.00 25.00 H new ATOM 949 N CYS A 62 4.251 3.231 20.840 1.00 25.00 N ATOM 950 CA CYS A 62 3.518 4.171 21.681 1.00 25.00 C ATOM 951 C CYS A 62 3.648 3.825 23.167 1.00 25.00 C ATOM 952 O CYS A 62 3.889 2.683 23.547 1.00 25.00 O ATOM 953 CB CYS A 62 2.057 4.242 21.269 1.00 25.00 C ATOM 954 SG CYS A 62 1.888 4.946 19.600 1.00 25.00 S ATOM 0 H CYS A 62 3.666 2.624 20.266 1.00 25.00 H new ATOM 0 HA CYS A 62 3.965 5.154 21.534 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.619 3.244 21.293 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.503 4.851 21.983 1.00 25.00 H new ATOM 959 N ALA A 63 3.518 4.847 24.002 1.00 25.00 N ATOM 960 CA ALA A 63 3.753 4.740 25.441 1.00 25.00 C ATOM 961 C ALA A 63 2.516 4.257 26.203 1.00 25.00 C ATOM 962 O ALA A 63 2.459 4.326 27.431 1.00 25.00 O ATOM 963 CB ALA A 63 4.199 6.101 25.970 1.00 25.00 C ATOM 0 H ALA A 63 3.244 5.782 23.700 1.00 25.00 H new ATOM 0 HA ALA A 63 4.531 3.994 25.602 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.377 6.034 27.043 1.00 25.00 H new ATOM 0 HB2 ALA A 63 5.118 6.403 25.468 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.420 6.839 25.777 1.00 25.00 H new