USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 180:sc= 0.0778 USER MOD Single : A 16 THR OG1 : rot 160:sc= -0.982 USER MOD Single : A 18 GLN : amide:sc= -3.56! C(o=-3.6!,f=-6.1!) USER MOD Single : A 27 TYR OH : rot -49:sc= 1.22 USER MOD Single : A 50 SER OG : rot 180:sc= -0.175 USER MOD Single : A 58 THR OG1 : rot -22:sc= 0.626 USER MOD Single : A 59 TYR OH : rot 120:sc= -0.0865 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.102 -7.692 2.072 1.00 0.00 N ATOM 84 CA GLU A 6 10.598 -7.650 0.661 1.00 0.00 C ATOM 85 C GLU A 6 10.067 -6.364 0.005 1.00 0.00 C ATOM 86 O GLU A 6 9.032 -5.875 0.413 1.00 0.00 O ATOM 87 CB GLU A 6 10.073 -8.916 -0.088 1.00 0.00 C ATOM 88 CG GLU A 6 8.577 -9.198 0.272 1.00 0.00 C ATOM 89 CD GLU A 6 8.487 -10.006 1.577 1.00 0.00 C ATOM 90 OE1 GLU A 6 8.718 -11.201 1.478 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.198 -9.410 2.603 1.00 0.00 O ATOM 0 HA GLU A 6 11.687 -7.647 0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.172 -8.774 -1.164 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.684 -9.779 0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.038 -8.257 0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.098 -9.748 -0.538 1.00 0.00 H new ATOM 98 N THR A 7 10.757 -5.831 -0.972 1.00 0.00 N ATOM 99 CA THR A 7 10.274 -4.579 -1.647 1.00 0.00 C ATOM 100 C THR A 7 9.324 -4.932 -2.786 1.00 0.00 C ATOM 101 O THR A 7 8.454 -4.171 -3.151 1.00 0.00 O ATOM 102 CB THR A 7 11.465 -3.824 -2.207 1.00 0.00 C ATOM 103 OG1 THR A 7 12.246 -4.856 -2.811 1.00 0.00 O ATOM 104 CG2 THR A 7 12.348 -3.286 -1.079 1.00 0.00 C ATOM 0 H THR A 7 11.634 -6.206 -1.334 1.00 0.00 H new ATOM 0 HA THR A 7 9.747 -3.961 -0.920 1.00 0.00 H new ATOM 0 HB THR A 7 11.145 -3.005 -2.851 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.051 -4.466 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.195 -2.749 -1.505 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.766 -2.609 -0.453 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.712 -4.117 -0.474 1.00 0.00 H new ATOM 112 N LEU A 8 9.529 -6.106 -3.324 1.00 0.00 N ATOM 113 CA LEU A 8 8.672 -6.594 -4.454 1.00 0.00 C ATOM 114 C LEU A 8 8.739 -5.575 -5.631 1.00 0.00 C ATOM 115 O LEU A 8 9.618 -4.736 -5.672 1.00 0.00 O ATOM 116 CB LEU A 8 7.204 -6.718 -3.960 1.00 0.00 C ATOM 117 CG LEU A 8 7.065 -7.280 -2.502 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.564 -6.160 -1.541 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.004 -8.372 -2.480 1.00 0.00 C ATOM 0 H LEU A 8 10.258 -6.755 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 8 9.029 -7.566 -4.795 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.732 -5.737 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.656 -7.368 -4.642 1.00 0.00 H new ATOM 0 HG LEU A 8 8.039 -7.657 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.471 -6.561 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.277 -5.336 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.593 -5.799 -1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.906 -8.764 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.049 -7.958 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.297 -9.177 -3.154 1.00 0.00 H new ATOM 131 N CYS A 9 7.815 -5.679 -6.563 1.00 0.00 N ATOM 132 CA CYS A 9 7.799 -4.719 -7.731 1.00 0.00 C ATOM 133 C CYS A 9 6.645 -4.765 -8.744 1.00 0.00 C ATOM 134 O CYS A 9 6.309 -3.781 -9.368 1.00 0.00 O ATOM 135 CB CYS A 9 9.107 -4.847 -8.548 1.00 0.00 C ATOM 136 SG CYS A 9 10.160 -3.389 -8.374 1.00 0.00 S ATOM 0 H CYS A 9 7.074 -6.380 -6.570 1.00 0.00 H new ATOM 0 HA CYS A 9 7.667 -3.773 -7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.654 -5.731 -8.220 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.864 -4.995 -9.600 1.00 0.00 H new ATOM 141 N GLY A 10 6.036 -5.893 -8.902 1.00 0.00 N ATOM 142 CA GLY A 10 4.902 -6.027 -9.874 1.00 0.00 C ATOM 143 C GLY A 10 4.613 -7.508 -9.913 1.00 0.00 C ATOM 144 O GLY A 10 5.439 -8.226 -9.385 1.00 0.00 O ATOM 0 H GLY A 10 6.269 -6.748 -8.398 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.030 -5.461 -9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.177 -5.650 -10.859 1.00 0.00 H new ATOM 148 N GLY A 11 3.512 -7.929 -10.498 1.00 0.00 N ATOM 149 CA GLY A 11 3.161 -9.396 -10.568 1.00 0.00 C ATOM 150 C GLY A 11 3.013 -9.934 -9.142 1.00 0.00 C ATOM 151 O GLY A 11 1.930 -10.189 -8.661 1.00 0.00 O ATOM 0 H GLY A 11 2.829 -7.312 -10.937 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.233 -9.537 -11.123 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.937 -9.945 -11.100 1.00 0.00 H new ATOM 155 N GLU A 12 4.141 -10.092 -8.526 1.00 0.00 N ATOM 156 CA GLU A 12 4.261 -10.583 -7.140 1.00 0.00 C ATOM 157 C GLU A 12 3.912 -9.411 -6.204 1.00 0.00 C ATOM 158 O GLU A 12 3.178 -9.572 -5.254 1.00 0.00 O ATOM 159 CB GLU A 12 5.702 -11.046 -6.970 1.00 0.00 C ATOM 160 CG GLU A 12 5.986 -11.559 -5.561 1.00 0.00 C ATOM 161 CD GLU A 12 7.445 -12.012 -5.573 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.293 -11.170 -5.318 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.619 -13.184 -5.851 1.00 0.00 O ATOM 0 H GLU A 12 5.041 -9.886 -8.960 1.00 0.00 H new ATOM 0 HA GLU A 12 3.592 -11.412 -6.909 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.914 -11.836 -7.691 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.375 -10.219 -7.195 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.825 -10.777 -4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.322 -12.384 -5.303 1.00 0.00 H new ATOM 170 N LEU A 13 4.417 -8.232 -6.483 1.00 0.00 N ATOM 171 CA LEU A 13 4.087 -7.084 -5.561 1.00 0.00 C ATOM 172 C LEU A 13 2.615 -6.849 -5.310 1.00 0.00 C ATOM 173 O LEU A 13 2.272 -6.567 -4.183 1.00 0.00 O ATOM 174 CB LEU A 13 4.720 -5.728 -6.089 1.00 0.00 C ATOM 175 CG LEU A 13 3.913 -4.429 -5.751 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.864 -3.245 -5.677 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.987 -4.077 -6.930 1.00 0.00 C ATOM 0 H LEU A 13 5.021 -8.013 -7.276 1.00 0.00 H new ATOM 0 HA LEU A 13 4.523 -7.389 -4.610 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.723 -5.630 -5.673 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.829 -5.796 -7.171 1.00 0.00 H new ATOM 0 HG LEU A 13 3.375 -4.607 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.302 -2.341 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.607 -3.423 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.366 -3.121 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.426 -3.173 -6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.586 -3.909 -7.825 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.293 -4.899 -7.106 1.00 0.00 H new ATOM 189 N VAL A 14 1.765 -6.959 -6.290 1.00 0.00 N ATOM 190 CA VAL A 14 0.323 -6.710 -5.990 1.00 0.00 C ATOM 191 C VAL A 14 -0.119 -7.664 -4.854 1.00 0.00 C ATOM 192 O VAL A 14 -1.049 -7.372 -4.120 1.00 0.00 O ATOM 193 CB VAL A 14 -0.449 -6.906 -7.339 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.268 -8.305 -7.899 1.00 0.00 C ATOM 195 CG2 VAL A 14 -1.941 -6.587 -7.199 1.00 0.00 C ATOM 0 H VAL A 14 1.991 -7.202 -7.255 1.00 0.00 H new ATOM 0 HA VAL A 14 0.116 -5.704 -5.626 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.013 -6.197 -8.042 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.820 -8.397 -8.834 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.790 -8.489 -8.083 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.644 -9.035 -7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.437 -6.736 -8.158 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.386 -7.247 -6.454 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.064 -5.550 -6.885 1.00 0.00 H new ATOM 205 N ASP A 15 0.566 -8.774 -4.719 1.00 0.00 N ATOM 206 CA ASP A 15 0.189 -9.727 -3.638 1.00 0.00 C ATOM 207 C ASP A 15 0.428 -9.044 -2.288 1.00 0.00 C ATOM 208 O ASP A 15 -0.258 -9.350 -1.333 1.00 0.00 O ATOM 209 CB ASP A 15 1.043 -10.998 -3.709 1.00 0.00 C ATOM 210 CG ASP A 15 0.611 -11.942 -2.576 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.522 -12.393 -2.647 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.446 -12.151 -1.709 1.00 0.00 O ATOM 0 H ASP A 15 1.355 -9.055 -5.301 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.858 -10.005 -3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.917 -11.485 -4.676 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.100 -10.750 -3.612 1.00 0.00 H new ATOM 217 N THR A 16 1.373 -8.135 -2.241 1.00 0.00 N ATOM 218 CA THR A 16 1.644 -7.440 -0.952 1.00 0.00 C ATOM 219 C THR A 16 0.297 -6.923 -0.436 1.00 0.00 C ATOM 220 O THR A 16 -0.101 -7.146 0.688 1.00 0.00 O ATOM 221 CB THR A 16 2.678 -6.273 -1.183 1.00 0.00 C ATOM 222 OG1 THR A 16 2.957 -5.876 0.152 1.00 0.00 O ATOM 223 CG2 THR A 16 2.150 -4.947 -1.777 1.00 0.00 C ATOM 0 H THR A 16 1.957 -7.851 -3.027 1.00 0.00 H new ATOM 0 HA THR A 16 2.087 -8.108 -0.214 1.00 0.00 H new ATOM 0 HB THR A 16 3.446 -6.653 -1.856 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.806 -5.387 0.177 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.974 -4.240 -1.878 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.712 -5.136 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.392 -4.528 -1.115 1.00 0.00 H new ATOM 231 N LEU A 17 -0.415 -6.247 -1.282 1.00 0.00 N ATOM 232 CA LEU A 17 -1.719 -5.730 -0.835 1.00 0.00 C ATOM 233 C LEU A 17 -2.656 -6.923 -0.694 1.00 0.00 C ATOM 234 O LEU A 17 -3.424 -6.944 0.234 1.00 0.00 O ATOM 235 CB LEU A 17 -2.269 -4.814 -1.851 1.00 0.00 C ATOM 236 CG LEU A 17 -1.231 -3.745 -2.259 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.770 -2.959 -3.376 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.055 -2.730 -1.175 1.00 0.00 C ATOM 0 H LEU A 17 -0.154 -6.035 -2.245 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.612 -5.193 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.574 -5.382 -2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.162 -4.327 -1.460 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.304 -4.270 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.044 -2.201 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.971 -3.618 -4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.695 -2.474 -3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.319 -1.989 -1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.007 -2.237 -0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.710 -3.224 -0.267 1.00 0.00 H new ATOM 250 N GLN A 18 -2.607 -7.891 -1.569 1.00 0.00 N ATOM 251 CA GLN A 18 -3.554 -9.035 -1.382 1.00 0.00 C ATOM 252 C GLN A 18 -3.477 -9.574 0.043 1.00 0.00 C ATOM 253 O GLN A 18 -4.484 -9.627 0.724 1.00 0.00 O ATOM 254 CB GLN A 18 -3.203 -10.163 -2.403 1.00 0.00 C ATOM 255 CG GLN A 18 -4.132 -11.420 -2.265 1.00 0.00 C ATOM 256 CD GLN A 18 -3.763 -12.267 -1.028 1.00 0.00 C ATOM 257 OE1 GLN A 18 -2.639 -12.297 -0.577 1.00 0.00 O ATOM 258 NE2 GLN A 18 -4.661 -12.987 -0.423 1.00 0.00 N ATOM 0 H GLN A 18 -1.982 -7.945 -2.373 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.572 -8.686 -1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.283 -9.768 -3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.166 -10.466 -2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.171 -11.099 -2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.052 -12.033 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.622 -12.996 -0.764 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.404 -13.543 0.393 1.00 0.00 H new ATOM 267 N PHE A 19 -2.294 -9.945 0.441 1.00 0.00 N ATOM 268 CA PHE A 19 -2.146 -10.483 1.814 1.00 0.00 C ATOM 269 C PHE A 19 -2.411 -9.361 2.836 1.00 0.00 C ATOM 270 O PHE A 19 -2.994 -9.643 3.864 1.00 0.00 O ATOM 271 CB PHE A 19 -0.710 -11.109 1.919 1.00 0.00 C ATOM 272 CG PHE A 19 0.329 -10.141 2.478 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.338 -9.897 3.830 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.250 -9.508 1.674 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.248 -9.039 4.378 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.174 -8.634 2.232 1.00 0.00 C ATOM 277 CZ PHE A 19 2.178 -8.402 3.585 1.00 0.00 C ATOM 0 H PHE A 19 -1.440 -9.900 -0.115 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.872 -11.265 2.036 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.752 -11.993 2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.393 -11.441 0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.383 -10.389 4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.254 -9.691 0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.239 -8.858 5.443 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.892 -8.135 1.599 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.901 -7.729 4.022 1.00 0.00 H new ATOM 287 N VAL A 20 -1.992 -8.140 2.576 1.00 0.00 N ATOM 288 CA VAL A 20 -2.249 -7.058 3.532 1.00 0.00 C ATOM 289 C VAL A 20 -3.727 -6.655 3.440 1.00 0.00 C ATOM 290 O VAL A 20 -4.490 -6.923 4.346 1.00 0.00 O ATOM 291 CB VAL A 20 -1.312 -5.934 3.148 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.661 -4.765 3.938 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.118 -6.308 3.438 1.00 0.00 C ATOM 0 H VAL A 20 -1.484 -7.865 1.735 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.068 -7.345 4.568 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.409 -5.733 2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.998 -3.940 3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.693 -4.481 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.554 -4.997 4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.774 -5.485 3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.232 -6.512 4.503 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.384 -7.198 2.867 1.00 0.00 H new ATOM 303 N CYS A 21 -4.090 -6.015 2.356 1.00 0.00 N ATOM 304 CA CYS A 21 -5.494 -5.580 2.157 1.00 0.00 C ATOM 305 C CYS A 21 -6.532 -6.687 2.293 1.00 0.00 C ATOM 306 O CYS A 21 -7.491 -6.565 3.035 1.00 0.00 O ATOM 307 CB CYS A 21 -5.626 -4.972 0.792 1.00 0.00 C ATOM 308 SG CYS A 21 -7.310 -4.544 0.284 1.00 0.00 S ATOM 0 H CYS A 21 -3.458 -5.775 1.592 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.700 -4.866 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.015 -4.070 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.212 -5.668 0.063 1.00 0.00 H new ATOM 313 N GLY A 22 -6.311 -7.748 1.570 1.00 0.00 N ATOM 314 CA GLY A 22 -7.272 -8.885 1.622 1.00 0.00 C ATOM 315 C GLY A 22 -8.568 -8.531 0.865 1.00 0.00 C ATOM 316 O GLY A 22 -8.619 -7.604 0.075 1.00 0.00 O ATOM 0 H GLY A 22 -5.512 -7.878 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.818 -9.773 1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.504 -9.126 2.659 1.00 0.00 H new ATOM 320 N ASP A 23 -9.552 -9.335 1.170 1.00 0.00 N ATOM 321 CA ASP A 23 -10.961 -9.323 0.652 1.00 0.00 C ATOM 322 C ASP A 23 -11.764 -7.999 0.615 1.00 0.00 C ATOM 323 O ASP A 23 -12.884 -7.924 1.087 1.00 0.00 O ATOM 324 CB ASP A 23 -11.725 -10.388 1.485 1.00 0.00 C ATOM 325 CG ASP A 23 -11.156 -11.789 1.220 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.974 -11.961 1.493 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.946 -12.596 0.762 1.00 0.00 O ATOM 0 H ASP A 23 -9.413 -10.091 1.841 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.872 -9.523 -0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.647 -10.152 2.546 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.785 -10.365 1.231 1.00 0.00 H new ATOM 332 N ARG A 24 -11.176 -6.984 0.055 1.00 0.00 N ATOM 333 CA ARG A 24 -11.825 -5.650 -0.067 1.00 0.00 C ATOM 334 C ARG A 24 -11.395 -5.149 -1.431 1.00 0.00 C ATOM 335 O ARG A 24 -12.153 -4.559 -2.179 1.00 0.00 O ATOM 336 CB ARG A 24 -11.298 -4.663 0.968 1.00 0.00 C ATOM 337 CG ARG A 24 -11.513 -5.196 2.378 1.00 0.00 C ATOM 338 CD ARG A 24 -10.960 -4.142 3.356 1.00 0.00 C ATOM 339 NE ARG A 24 -11.647 -2.799 3.169 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.954 -2.726 3.194 1.00 0.00 C ATOM 341 NH1 ARG A 24 -13.577 -3.360 4.142 1.00 0.00 N ATOM 342 NH2 ARG A 24 -13.583 -2.031 2.286 1.00 0.00 N ATOM 0 H ARG A 24 -10.236 -7.025 -0.339 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.903 -5.733 0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.236 -4.484 0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.805 -3.705 0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.572 -5.374 2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.001 -6.149 2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.101 -4.485 4.381 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.887 -4.028 3.202 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.091 -1.956 3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.048 -3.891 4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.595 -3.327 4.194 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.056 -1.546 1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.601 -1.972 2.303 1.00 0.00 H new ATOM 356 N GLY A 25 -10.145 -5.425 -1.691 1.00 0.00 N ATOM 357 CA GLY A 25 -9.540 -5.007 -2.973 1.00 0.00 C ATOM 358 C GLY A 25 -8.763 -3.766 -2.560 1.00 0.00 C ATOM 359 O GLY A 25 -9.219 -2.984 -1.754 1.00 0.00 O ATOM 0 H GLY A 25 -9.519 -5.926 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.890 -5.777 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.294 -4.785 -3.728 1.00 0.00 H new ATOM 363 N PHE A 26 -7.610 -3.608 -3.120 1.00 0.00 N ATOM 364 CA PHE A 26 -6.710 -2.447 -2.811 1.00 0.00 C ATOM 365 C PHE A 26 -6.433 -1.527 -3.977 1.00 0.00 C ATOM 366 O PHE A 26 -6.373 -1.940 -5.118 1.00 0.00 O ATOM 367 CB PHE A 26 -5.404 -2.998 -2.287 1.00 0.00 C ATOM 368 CG PHE A 26 -5.148 -4.315 -3.002 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.642 -5.470 -2.450 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.449 -4.380 -4.170 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.446 -6.675 -3.037 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.245 -5.591 -4.772 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.738 -6.752 -4.214 1.00 0.00 C ATOM 0 H PHE A 26 -7.227 -4.255 -3.809 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.231 -1.832 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.590 -2.297 -2.471 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.456 -3.150 -1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.200 -5.417 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.058 -3.479 -4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.844 -7.571 -2.583 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.690 -5.639 -5.697 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.571 -7.705 -4.693 1.00 0.00 H new ATOM 383 N TYR A 27 -6.268 -0.290 -3.632 1.00 0.00 N ATOM 384 CA TYR A 27 -5.984 0.750 -4.631 1.00 0.00 C ATOM 385 C TYR A 27 -4.523 1.116 -4.448 1.00 0.00 C ATOM 386 O TYR A 27 -3.861 0.701 -3.520 1.00 0.00 O ATOM 387 CB TYR A 27 -6.930 1.957 -4.377 1.00 0.00 C ATOM 388 CG TYR A 27 -6.904 2.413 -2.902 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.776 2.964 -2.322 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.038 2.275 -2.127 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.784 3.366 -1.003 1.00 0.00 C ATOM 392 CE2 TYR A 27 -8.039 2.679 -0.812 1.00 0.00 C ATOM 393 CZ TYR A 27 -6.920 3.224 -0.246 1.00 0.00 C ATOM 394 OH TYR A 27 -6.951 3.622 1.069 1.00 0.00 O ATOM 0 H TYR A 27 -6.321 0.048 -2.671 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.155 0.420 -5.656 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.637 2.788 -5.018 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.948 1.684 -4.654 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.877 3.081 -2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.931 1.846 -2.556 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.894 3.794 -0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.935 2.564 -0.219 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.169 3.262 1.538 1.00 0.00 H new ATOM 635 N ILE A 42 1.188 2.973 -4.749 1.00 0.00 N ATOM 636 CA ILE A 42 1.881 1.766 -5.218 1.00 0.00 C ATOM 637 C ILE A 42 2.974 1.957 -6.279 1.00 0.00 C ATOM 638 O ILE A 42 3.113 2.968 -6.944 1.00 0.00 O ATOM 639 CB ILE A 42 0.753 0.791 -5.709 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.844 -0.454 -4.896 1.00 0.00 C ATOM 641 CG2 ILE A 42 0.787 0.418 -7.209 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.374 -0.149 -3.494 1.00 0.00 C ATOM 0 HA ILE A 42 2.463 1.371 -4.385 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.188 1.326 -5.578 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.231 -1.240 -5.338 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.870 -0.821 -4.880 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.037 -0.259 -7.434 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.689 1.321 -7.811 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.733 -0.072 -7.441 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.435 -1.051 -2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.006 0.625 -3.059 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.658 0.200 -3.524 1.00 0.00 H new ATOM 654 N VAL A 43 3.671 0.854 -6.346 1.00 0.00 N ATOM 655 CA VAL A 43 4.842 0.563 -7.212 1.00 0.00 C ATOM 656 C VAL A 43 5.920 1.605 -7.014 1.00 0.00 C ATOM 657 O VAL A 43 6.987 1.210 -6.602 1.00 0.00 O ATOM 658 CB VAL A 43 4.454 0.477 -8.734 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.893 -0.931 -8.995 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.468 1.530 -9.272 1.00 0.00 C ATOM 0 H VAL A 43 3.436 0.054 -5.758 1.00 0.00 H new ATOM 0 HA VAL A 43 5.221 -0.414 -6.914 1.00 0.00 H new ATOM 0 HB VAL A 43 5.374 0.692 -9.278 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.614 -1.023 -10.045 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.652 -1.675 -8.755 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.015 -1.094 -8.370 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.289 1.353 -10.333 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.526 1.458 -8.728 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.890 2.526 -9.136 1.00 0.00 H new ATOM 670 N GLU A 44 5.718 2.866 -7.261 1.00 0.00 N ATOM 671 CA GLU A 44 6.847 3.813 -7.028 1.00 0.00 C ATOM 672 C GLU A 44 7.266 3.638 -5.578 1.00 0.00 C ATOM 673 O GLU A 44 8.434 3.496 -5.278 1.00 0.00 O ATOM 674 CB GLU A 44 6.341 5.214 -7.345 1.00 0.00 C ATOM 675 CG GLU A 44 6.462 5.326 -8.872 1.00 0.00 C ATOM 676 CD GLU A 44 5.774 6.602 -9.346 1.00 0.00 C ATOM 677 OE1 GLU A 44 6.391 7.636 -9.168 1.00 0.00 O ATOM 678 OE2 GLU A 44 4.667 6.473 -9.852 1.00 0.00 O ATOM 0 H GLU A 44 4.849 3.276 -7.604 1.00 0.00 H new ATOM 0 HA GLU A 44 7.717 3.631 -7.659 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.310 5.348 -7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.937 5.975 -6.842 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.512 5.337 -9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.007 4.457 -9.348 1.00 0.00 H new ATOM 685 N GLU A 45 6.329 3.628 -4.683 1.00 0.00 N ATOM 686 CA GLU A 45 6.787 3.448 -3.292 1.00 0.00 C ATOM 687 C GLU A 45 7.179 1.986 -3.043 1.00 0.00 C ATOM 688 O GLU A 45 8.272 1.751 -2.592 1.00 0.00 O ATOM 689 CB GLU A 45 5.683 3.849 -2.361 1.00 0.00 C ATOM 690 CG GLU A 45 4.521 2.952 -2.559 1.00 0.00 C ATOM 691 CD GLU A 45 3.306 3.526 -1.841 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.177 4.743 -1.756 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.535 2.708 -1.396 1.00 0.00 O ATOM 0 H GLU A 45 5.326 3.730 -4.838 1.00 0.00 H new ATOM 0 HA GLU A 45 7.663 4.072 -3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.026 3.795 -1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.394 4.883 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.310 2.843 -3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.747 1.957 -2.175 1.00 0.00 H new ATOM 700 N CYS A 46 6.334 1.035 -3.347 1.00 0.00 N ATOM 701 CA CYS A 46 6.728 -0.379 -3.075 1.00 0.00 C ATOM 702 C CYS A 46 7.739 -0.948 -4.052 1.00 0.00 C ATOM 703 O CYS A 46 8.772 -1.421 -3.629 1.00 0.00 O ATOM 704 CB CYS A 46 5.450 -1.236 -3.057 1.00 0.00 C ATOM 705 SG CYS A 46 5.638 -2.917 -2.426 1.00 0.00 S ATOM 0 H CYS A 46 5.412 1.170 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 46 7.235 -0.397 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 46 4.700 -0.724 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.058 -1.291 -4.073 1.00 0.00 H new ATOM 710 N CYS A 47 7.440 -0.882 -5.322 1.00 0.00 N ATOM 711 CA CYS A 47 8.408 -1.431 -6.314 1.00 0.00 C ATOM 712 C CYS A 47 9.686 -0.584 -6.251 1.00 0.00 C ATOM 713 O CYS A 47 10.759 -1.133 -6.092 1.00 0.00 O ATOM 714 CB CYS A 47 7.889 -1.365 -7.787 1.00 0.00 C ATOM 715 SG CYS A 47 9.003 -1.907 -9.116 1.00 0.00 S ATOM 0 H CYS A 47 6.586 -0.481 -5.709 1.00 0.00 H new ATOM 0 HA CYS A 47 8.570 -2.478 -6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.982 -1.966 -7.847 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.602 -0.334 -7.993 1.00 0.00 H new ATOM 720 N PHE A 48 9.592 0.726 -6.371 1.00 0.00 N ATOM 721 CA PHE A 48 10.791 1.534 -6.322 1.00 0.00 C ATOM 722 C PHE A 48 11.267 1.974 -4.928 1.00 0.00 C ATOM 723 O PHE A 48 12.467 1.915 -4.733 1.00 0.00 O ATOM 724 CB PHE A 48 10.481 2.701 -7.226 1.00 0.00 C ATOM 725 CG PHE A 48 10.310 2.334 -8.703 1.00 0.00 C ATOM 726 CD1 PHE A 48 9.106 1.823 -9.142 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.332 2.519 -9.609 1.00 0.00 C ATOM 728 CE1 PHE A 48 8.912 1.500 -10.462 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.142 2.196 -10.933 1.00 0.00 C ATOM 730 CZ PHE A 48 9.935 1.687 -11.364 1.00 0.00 C ATOM 0 H PHE A 48 8.721 1.242 -6.500 1.00 0.00 H new ATOM 0 HA PHE A 48 11.647 0.942 -6.645 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.568 3.182 -6.876 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.282 3.435 -7.138 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.303 1.675 -8.435 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.281 2.917 -9.280 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.963 1.102 -10.791 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.945 2.342 -11.640 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.793 1.436 -12.405 1.00 0.00 H new ATOM 740 N ARG A 49 10.442 2.395 -3.984 1.00 0.00 N ATOM 741 CA ARG A 49 11.104 2.794 -2.690 1.00 0.00 C ATOM 742 C ARG A 49 11.273 1.759 -1.596 1.00 0.00 C ATOM 743 O ARG A 49 12.337 1.230 -1.343 1.00 0.00 O ATOM 744 CB ARG A 49 10.355 4.063 -2.177 1.00 0.00 C ATOM 745 CG ARG A 49 10.532 5.138 -3.308 1.00 0.00 C ATOM 746 CD ARG A 49 10.120 6.545 -2.878 1.00 0.00 C ATOM 747 NE ARG A 49 10.980 6.932 -1.717 1.00 0.00 N ATOM 748 CZ ARG A 49 10.395 7.262 -0.608 1.00 0.00 C ATOM 749 NH1 ARG A 49 9.646 6.356 -0.050 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.584 8.456 -0.136 1.00 0.00 N ATOM 0 H ARG A 49 9.427 2.476 -4.040 1.00 0.00 H new ATOM 0 HA ARG A 49 12.151 2.968 -2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.301 3.851 -1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.775 4.412 -1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.575 5.154 -3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.941 4.843 -4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.247 7.249 -3.700 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.067 6.567 -2.599 1.00 0.00 H new ATOM 0 HE ARG A 49 11.997 6.936 -1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.543 5.440 -0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.162 6.562 0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.183 9.113 -0.636 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.134 8.737 0.735 1.00 0.00 H new ATOM 764 N SER A 50 10.185 1.534 -0.969 1.00 0.00 N ATOM 765 CA SER A 50 10.080 0.560 0.148 1.00 0.00 C ATOM 766 C SER A 50 8.608 0.311 0.467 1.00 0.00 C ATOM 767 O SER A 50 7.749 1.115 0.147 1.00 0.00 O ATOM 768 CB SER A 50 10.820 1.137 1.368 1.00 0.00 C ATOM 769 OG SER A 50 10.709 0.124 2.357 1.00 0.00 O ATOM 0 H SER A 50 9.307 2.005 -1.187 1.00 0.00 H new ATOM 0 HA SER A 50 10.533 -0.393 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.863 1.353 1.135 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.368 2.071 1.702 1.00 0.00 H new ATOM 0 HG SER A 50 11.162 0.415 3.176 1.00 0.00 H new ATOM 775 N CYS A 51 8.396 -0.806 1.108 1.00 0.00 N ATOM 776 CA CYS A 51 7.019 -1.200 1.488 1.00 0.00 C ATOM 777 C CYS A 51 6.937 -2.343 2.506 1.00 0.00 C ATOM 778 O CYS A 51 6.436 -3.409 2.202 1.00 0.00 O ATOM 779 CB CYS A 51 6.267 -1.560 0.175 1.00 0.00 C ATOM 780 SG CYS A 51 7.080 -2.617 -1.046 1.00 0.00 S ATOM 0 H CYS A 51 9.125 -1.463 1.384 1.00 0.00 H new ATOM 0 HA CYS A 51 6.555 -0.359 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.331 -2.043 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.008 -0.625 -0.321 1.00 0.00 H new ATOM 785 N ASP A 52 7.436 -2.107 3.701 1.00 0.00 N ATOM 786 CA ASP A 52 7.357 -3.204 4.731 1.00 0.00 C ATOM 787 C ASP A 52 5.840 -3.299 5.006 1.00 0.00 C ATOM 788 O ASP A 52 5.090 -2.497 4.472 1.00 0.00 O ATOM 789 CB ASP A 52 8.117 -2.809 6.036 1.00 0.00 C ATOM 790 CG ASP A 52 8.138 -3.992 7.025 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.419 -5.090 6.563 1.00 0.00 O ATOM 792 OD2 ASP A 52 7.875 -3.747 8.191 1.00 0.00 O ATOM 0 H ASP A 52 7.878 -1.239 4.002 1.00 0.00 H new ATOM 0 HA ASP A 52 7.807 -4.138 4.395 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.137 -2.511 5.794 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.635 -1.948 6.499 1.00 0.00 H new ATOM 797 N LEU A 53 5.370 -4.215 5.810 1.00 0.00 N ATOM 798 CA LEU A 53 3.886 -4.237 6.007 1.00 0.00 C ATOM 799 C LEU A 53 3.407 -2.946 6.706 1.00 0.00 C ATOM 800 O LEU A 53 3.351 -2.848 7.916 1.00 0.00 O ATOM 801 CB LEU A 53 3.487 -5.472 6.847 1.00 0.00 C ATOM 802 CG LEU A 53 2.094 -5.933 6.336 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.612 -7.193 7.053 1.00 0.00 C ATOM 804 CD2 LEU A 53 1.018 -4.879 6.515 1.00 0.00 C ATOM 0 H LEU A 53 5.912 -4.915 6.316 1.00 0.00 H new ATOM 0 HA LEU A 53 3.408 -4.296 5.029 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.222 -6.269 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.446 -5.221 7.907 1.00 0.00 H new ATOM 0 HG LEU A 53 2.243 -6.126 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.635 -7.481 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.322 -8.002 6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.535 -6.996 8.122 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.069 -5.261 6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.918 -4.637 7.573 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.293 -3.981 5.961 1.00 0.00 H new ATOM 816 N ALA A 54 3.066 -1.974 5.900 1.00 0.00 N ATOM 817 CA ALA A 54 2.588 -0.662 6.453 1.00 0.00 C ATOM 818 C ALA A 54 1.724 0.117 5.466 1.00 0.00 C ATOM 819 O ALA A 54 0.539 0.268 5.668 1.00 0.00 O ATOM 820 CB ALA A 54 3.815 0.177 6.840 1.00 0.00 C ATOM 0 H ALA A 54 3.096 -2.028 4.882 1.00 0.00 H new ATOM 0 HA ALA A 54 1.962 -0.870 7.321 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.488 1.135 7.244 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.397 -0.355 7.593 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.432 0.347 5.958 1.00 0.00 H new ATOM 826 N LEU A 55 2.319 0.602 4.413 1.00 0.00 N ATOM 827 CA LEU A 55 1.597 1.374 3.385 1.00 0.00 C ATOM 828 C LEU A 55 0.452 0.496 2.854 1.00 0.00 C ATOM 829 O LEU A 55 -0.719 0.816 2.836 1.00 0.00 O ATOM 830 CB LEU A 55 2.711 1.700 2.396 1.00 0.00 C ATOM 831 CG LEU A 55 3.399 3.045 2.740 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.635 3.171 1.831 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.471 4.246 2.422 1.00 0.00 C ATOM 0 H LEU A 55 3.314 0.486 4.224 1.00 0.00 H new ATOM 0 HA LEU A 55 1.101 2.294 3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.451 0.899 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.301 1.747 1.387 1.00 0.00 H new ATOM 0 HG LEU A 55 3.649 3.057 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.149 4.109 2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.311 2.336 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.322 3.157 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.981 5.176 2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.224 4.243 1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.556 4.164 3.008 1.00 0.00 H new ATOM 845 N LEU A 56 0.892 -0.645 2.431 1.00 0.00 N ATOM 846 CA LEU A 56 0.004 -1.690 1.867 1.00 0.00 C ATOM 847 C LEU A 56 -1.233 -1.884 2.733 1.00 0.00 C ATOM 848 O LEU A 56 -2.287 -2.204 2.216 1.00 0.00 O ATOM 849 CB LEU A 56 0.782 -2.986 1.801 1.00 0.00 C ATOM 850 CG LEU A 56 2.214 -2.849 1.176 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.361 -1.726 0.103 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.286 -2.728 2.283 1.00 0.00 C ATOM 0 H LEU A 56 1.877 -0.909 2.454 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.326 -1.384 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.875 -3.392 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.212 -3.709 1.218 1.00 0.00 H new ATOM 0 HG LEU A 56 2.377 -3.773 0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.385 -1.710 -0.269 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.678 -1.921 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.123 -0.761 0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.271 -2.634 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.083 -1.847 2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.261 -3.618 2.912 1.00 0.00 H new ATOM 864 N GLU A 57 -1.068 -1.684 4.019 1.00 0.00 N ATOM 865 CA GLU A 57 -2.225 -1.858 4.936 1.00 0.00 C ATOM 866 C GLU A 57 -3.320 -0.879 4.548 1.00 0.00 C ATOM 867 O GLU A 57 -4.476 -1.205 4.363 1.00 0.00 O ATOM 868 CB GLU A 57 -1.875 -1.547 6.395 1.00 0.00 C ATOM 869 CG GLU A 57 -0.837 -2.532 6.904 1.00 0.00 C ATOM 870 CD GLU A 57 -1.255 -2.987 8.301 1.00 0.00 C ATOM 871 OE1 GLU A 57 -2.141 -3.828 8.315 1.00 0.00 O ATOM 872 OE2 GLU A 57 -0.683 -2.469 9.245 1.00 0.00 O ATOM 0 H GLU A 57 -0.191 -1.411 4.464 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.534 -2.900 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.493 -0.529 6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.772 -1.601 7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.763 -3.387 6.232 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.147 -2.065 6.935 1.00 0.00 H new ATOM 879 N THR A 58 -2.866 0.341 4.430 1.00 0.00 N ATOM 880 CA THR A 58 -3.775 1.448 4.067 1.00 0.00 C ATOM 881 C THR A 58 -4.124 1.502 2.573 1.00 0.00 C ATOM 882 O THR A 58 -4.958 2.314 2.218 1.00 0.00 O ATOM 883 CB THR A 58 -3.087 2.759 4.619 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.848 3.886 4.213 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.651 3.035 4.144 1.00 0.00 C ATOM 0 H THR A 58 -1.893 0.612 4.573 1.00 0.00 H new ATOM 0 HA THR A 58 -4.758 1.310 4.518 1.00 0.00 H new ATOM 0 HB THR A 58 -3.044 2.595 5.696 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.383 3.653 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.291 3.961 4.592 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.004 2.211 4.445 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.639 3.128 3.058 1.00 0.00 H new ATOM 893 N TYR A 59 -3.530 0.682 1.733 1.00 0.00 N ATOM 894 CA TYR A 59 -3.914 0.762 0.271 1.00 0.00 C ATOM 895 C TYR A 59 -5.208 0.003 0.033 1.00 0.00 C ATOM 896 O TYR A 59 -5.865 0.135 -0.981 1.00 0.00 O ATOM 897 CB TYR A 59 -2.760 0.206 -0.589 1.00 0.00 C ATOM 898 CG TYR A 59 -1.841 1.422 -0.745 1.00 0.00 C ATOM 899 CD1 TYR A 59 -2.152 2.467 -1.595 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.709 1.511 0.010 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.333 3.573 -1.655 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.096 2.611 -0.056 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.214 3.644 -0.885 1.00 0.00 C ATOM 904 OH TYR A 59 0.603 4.743 -0.912 1.00 0.00 O ATOM 0 H TYR A 59 -2.824 -0.014 1.975 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.084 1.800 -0.015 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.253 -0.625 -0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -3.113 -0.161 -1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.037 2.416 -2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.445 0.698 0.671 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.581 4.389 -2.318 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.986 2.662 0.554 1.00 0.00 H new ATOM 0 HH TYR A 59 0.648 5.139 -0.017 1.00 0.00 H new ATOM 914 N CYS A 60 -5.541 -0.793 1.003 1.00 0.00 N ATOM 915 CA CYS A 60 -6.780 -1.586 0.923 1.00 0.00 C ATOM 916 C CYS A 60 -8.005 -0.665 0.804 1.00 0.00 C ATOM 917 O CYS A 60 -8.035 0.404 1.378 1.00 0.00 O ATOM 918 CB CYS A 60 -6.851 -2.415 2.163 1.00 0.00 C ATOM 919 SG CYS A 60 -8.013 -3.779 2.011 1.00 0.00 S ATOM 0 H CYS A 60 -4.998 -0.926 1.856 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.776 -2.224 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.860 -2.809 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.144 -1.784 3.002 1.00 0.00 H new ATOM 924 N ALA A 61 -9.002 -1.101 0.081 1.00 0.00 N ATOM 925 CA ALA A 61 -10.262 -0.312 -0.132 1.00 0.00 C ATOM 926 C ALA A 61 -11.131 -0.114 1.118 1.00 0.00 C ATOM 927 O ALA A 61 -12.342 -0.060 1.034 1.00 0.00 O ATOM 928 CB ALA A 61 -11.111 -1.009 -1.220 1.00 0.00 C ATOM 0 H ALA A 61 -8.998 -2.006 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.937 0.685 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.029 -0.444 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.544 -1.056 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.360 -2.020 -0.896 1.00 0.00 H new