USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 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 -26:sc= 0.286 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.725 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1.8!,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.395 K(o=-0.4,f=-5.3!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.00574 USER MOD Single : A 60 THR OG1 : rot -93:sc= 1.22 USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.668 5.577 4.986 1.00 25.00 N ATOM 99 CA THR A 7 11.751 5.691 5.944 1.00 25.00 C ATOM 100 C THR A 7 11.629 7.045 6.601 1.00 25.00 C ATOM 101 O THR A 7 11.287 8.026 5.939 1.00 25.00 O ATOM 102 CB THR A 7 13.128 5.651 5.256 1.00 25.00 C ATOM 103 OG1 THR A 7 13.105 6.504 4.105 1.00 25.00 O ATOM 104 CG2 THR A 7 13.475 4.257 4.814 1.00 25.00 C ATOM 0 HA THR A 7 11.681 4.862 6.648 1.00 25.00 H new ATOM 0 HB THR A 7 13.877 5.988 5.973 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.186 6.584 3.776 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.453 4.261 4.332 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.500 3.596 5.681 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.724 3.901 4.109 1.00 25.00 H new ATOM 112 N LEU A 8 11.939 7.098 7.885 1.00 25.00 N ATOM 113 CA LEU A 8 11.923 8.339 8.651 1.00 25.00 C ATOM 114 C LEU A 8 13.121 8.385 9.537 1.00 25.00 C ATOM 115 O LEU A 8 13.532 7.374 10.103 1.00 25.00 O ATOM 116 CB LEU A 8 10.728 8.415 9.576 1.00 25.00 C ATOM 117 CG LEU A 8 9.357 8.388 8.949 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.309 8.245 9.973 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.092 9.653 8.127 1.00 25.00 C ATOM 0 H LEU A 8 12.210 6.280 8.431 1.00 25.00 H new ATOM 0 HA LEU A 8 11.897 9.155 7.929 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.793 7.583 10.278 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.813 9.332 10.159 1.00 25.00 H new ATOM 0 HG LEU A 8 9.329 7.525 8.284 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.331 8.228 9.493 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.460 7.315 10.521 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.359 9.086 10.665 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.095 9.600 7.689 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.159 10.528 8.774 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.834 9.732 7.332 1.00 25.00 H new ATOM 131 N CYS A 9 13.628 9.578 9.721 1.00 25.00 N ATOM 132 CA CYS A 9 14.798 9.795 10.562 1.00 25.00 C ATOM 133 C CYS A 9 14.505 10.902 11.574 1.00 25.00 C ATOM 134 O CYS A 9 13.348 11.208 11.827 1.00 25.00 O ATOM 135 CB CYS A 9 16.003 10.099 9.671 1.00 25.00 C ATOM 136 SG CYS A 9 16.483 8.664 8.641 1.00 25.00 S ATOM 0 H CYS A 9 13.251 10.427 9.299 1.00 25.00 H new ATOM 0 HA CYS A 9 15.037 8.900 11.137 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.770 10.946 9.025 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.847 10.395 10.294 1.00 25.00 H new ATOM 141 N GLY A 10 15.535 11.445 12.214 1.00 25.00 N ATOM 142 CA GLY A 10 15.329 12.434 13.267 1.00 25.00 C ATOM 143 C GLY A 10 14.394 13.564 12.863 1.00 25.00 C ATOM 144 O GLY A 10 14.465 14.074 11.752 1.00 25.00 O ATOM 0 H GLY A 10 16.512 11.220 12.025 1.00 25.00 H new ATOM 0 HA2 GLY A 10 14.925 11.936 14.148 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.293 12.855 13.553 1.00 25.00 H new ATOM 148 N GLY A 11 13.485 13.920 13.762 1.00 25.00 N ATOM 149 CA GLY A 11 12.480 14.933 13.469 1.00 25.00 C ATOM 150 C GLY A 11 11.261 14.345 12.780 1.00 25.00 C ATOM 151 O GLY A 11 10.185 14.317 13.348 1.00 25.00 O ATOM 0 H GLY A 11 13.423 13.522 14.699 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.173 15.418 14.396 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.917 15.704 12.835 1.00 25.00 H new ATOM 155 N GLU A 12 11.446 13.813 11.582 1.00 25.00 N ATOM 156 CA GLU A 12 10.343 13.234 10.801 1.00 25.00 C ATOM 157 C GLU A 12 9.696 12.063 11.540 1.00 25.00 C ATOM 158 O GLU A 12 8.474 11.907 11.575 1.00 25.00 O ATOM 159 CB GLU A 12 10.890 12.691 9.473 1.00 25.00 C ATOM 160 CG GLU A 12 11.768 13.651 8.671 1.00 25.00 C ATOM 161 CD GLU A 12 12.498 12.928 7.543 1.00 25.00 C ATOM 162 OE1 GLU A 12 13.125 11.874 7.832 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.472 13.409 6.385 1.00 25.00 O ATOM 0 H GLU A 12 12.354 13.766 11.119 1.00 25.00 H new ATOM 0 HA GLU A 12 9.604 14.019 10.639 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.467 11.790 9.681 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.047 12.393 8.850 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.152 14.448 8.255 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.494 14.122 9.334 1.00 25.00 H new ATOM 170 N LEU A 13 10.542 11.228 12.125 1.00 25.00 N ATOM 171 CA LEU A 13 10.091 10.042 12.836 1.00 25.00 C ATOM 172 C LEU A 13 9.344 10.451 14.092 1.00 25.00 C ATOM 173 O LEU A 13 8.353 9.843 14.459 1.00 25.00 O ATOM 174 CB LEU A 13 11.302 9.163 13.178 1.00 25.00 C ATOM 175 CG LEU A 13 11.063 7.757 13.750 1.00 25.00 C ATOM 176 CD1 LEU A 13 9.987 6.978 12.994 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.390 7.001 13.695 1.00 25.00 C ATOM 0 H LEU A 13 11.554 11.353 12.120 1.00 25.00 H new ATOM 0 HA LEU A 13 9.411 9.468 12.207 1.00 25.00 H new ATOM 0 HB2 LEU A 13 11.896 9.053 12.270 1.00 25.00 H new ATOM 0 HB3 LEU A 13 11.914 9.710 13.895 1.00 25.00 H new ATOM 0 HG LEU A 13 10.701 7.858 14.773 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.865 5.994 13.446 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.043 7.520 13.044 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.285 6.864 11.952 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.253 5.996 14.095 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.730 6.937 12.661 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.135 7.530 14.289 1.00 25.00 H new ATOM 189 N VAL A 14 9.819 11.513 14.723 1.00 25.00 N ATOM 190 CA VAL A 14 9.199 12.041 15.937 1.00 25.00 C ATOM 191 C VAL A 14 7.823 12.591 15.602 1.00 25.00 C ATOM 192 O VAL A 14 6.857 12.297 16.291 1.00 25.00 O ATOM 193 CB VAL A 14 10.088 13.160 16.566 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.333 13.950 17.644 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.367 12.536 17.153 1.00 25.00 C ATOM 0 H VAL A 14 10.640 12.034 14.414 1.00 25.00 H new ATOM 0 HA VAL A 14 9.100 11.235 16.665 1.00 25.00 H new ATOM 0 HB VAL A 14 10.355 13.864 15.777 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.987 14.719 18.056 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.454 14.420 17.202 1.00 25.00 H new ATOM 0 HG13 VAL A 14 9.021 13.273 18.440 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.986 13.319 17.591 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.099 11.812 17.922 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.924 12.034 16.361 1.00 25.00 H new ATOM 205 N ASP A 15 7.726 13.353 14.527 1.00 25.00 N ATOM 206 CA ASP A 15 6.453 13.943 14.121 1.00 25.00 C ATOM 207 C ASP A 15 5.443 12.853 13.791 1.00 25.00 C ATOM 208 O ASP A 15 4.289 12.916 14.212 1.00 25.00 O ATOM 209 CB ASP A 15 6.664 14.869 12.919 1.00 25.00 C ATOM 210 CG ASP A 15 7.256 16.217 13.319 1.00 25.00 C ATOM 211 OD1 ASP A 15 7.360 16.492 14.539 1.00 25.00 O ATOM 212 OD2 ASP A 15 7.605 17.004 12.416 1.00 25.00 O ATOM 0 H ASP A 15 8.511 13.581 13.916 1.00 25.00 H new ATOM 0 HA ASP A 15 6.058 14.532 14.948 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.326 14.383 12.202 1.00 25.00 H new ATOM 0 HB3 ASP A 15 5.711 15.029 12.416 1.00 25.00 H new ATOM 217 N THR A 16 5.884 11.809 13.108 1.00 25.00 N ATOM 218 CA THR A 16 4.997 10.689 12.809 1.00 25.00 C ATOM 219 C THR A 16 4.587 9.935 14.081 1.00 25.00 C ATOM 220 O THR A 16 3.435 9.533 14.231 1.00 25.00 O ATOM 221 CB THR A 16 5.669 9.732 11.831 1.00 25.00 C ATOM 222 OG1 THR A 16 6.107 10.472 10.688 1.00 25.00 O ATOM 223 CG2 THR A 16 4.712 8.661 11.361 1.00 25.00 C ATOM 0 H THR A 16 6.835 11.710 12.753 1.00 25.00 H new ATOM 0 HA THR A 16 4.093 11.096 12.355 1.00 25.00 H new ATOM 0 HB THR A 16 6.506 9.256 12.342 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.927 10.961 10.909 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.223 7.996 10.665 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.359 8.087 12.218 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.863 9.126 10.861 1.00 25.00 H new ATOM 231 N LEU A 17 5.505 9.771 15.022 1.00 25.00 N ATOM 232 CA LEU A 17 5.181 9.119 16.295 1.00 25.00 C ATOM 233 C LEU A 17 4.166 9.940 17.092 1.00 25.00 C ATOM 234 O LEU A 17 3.255 9.379 17.694 1.00 25.00 O ATOM 235 CB LEU A 17 6.451 8.887 17.114 1.00 25.00 C ATOM 236 CG LEU A 17 7.195 7.603 16.715 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.670 7.704 16.988 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.624 6.386 17.454 1.00 25.00 C ATOM 0 H LEU A 17 6.475 10.076 14.936 1.00 25.00 H new ATOM 0 HA LEU A 17 4.729 8.152 16.075 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.118 9.740 16.990 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.191 8.836 18.171 1.00 25.00 H new ATOM 0 HG LEU A 17 7.050 7.476 15.642 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.159 6.776 16.692 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.090 8.533 16.418 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.832 7.876 18.052 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.168 5.490 17.154 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.729 6.531 18.529 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.569 6.271 17.205 1.00 25.00 H new ATOM 250 N GLN A 18 4.272 11.261 17.039 1.00 25.00 N ATOM 251 CA GLN A 18 3.287 12.128 17.690 1.00 25.00 C ATOM 252 C GLN A 18 1.928 11.969 17.001 1.00 25.00 C ATOM 253 O GLN A 18 0.898 12.017 17.649 1.00 25.00 O ATOM 254 CB GLN A 18 3.722 13.600 17.638 1.00 25.00 C ATOM 255 CG GLN A 18 4.942 13.909 18.503 1.00 25.00 C ATOM 256 CD GLN A 18 5.393 15.355 18.412 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.708 15.803 17.227 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 5.487 16.043 19.412 1.00 25.00 N flip ATOM 0 H GLN A 18 5.022 11.757 16.557 1.00 25.00 H new ATOM 0 HA GLN A 18 3.210 11.832 18.736 1.00 25.00 H new ATOM 0 HB2 GLN A 18 3.942 13.869 16.605 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.891 14.227 17.960 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.711 13.673 19.542 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.765 13.260 18.203 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.231 15.658 20.322 1.00 25.00 H new ATOM 0 HE22 GLN A 18 5.821 17.004 19.340 1.00 25.00 H new ATOM 267 N PHE A 19 1.922 11.745 15.696 1.00 25.00 N ATOM 268 CA PHE A 19 0.666 11.556 14.972 1.00 25.00 C ATOM 269 C PHE A 19 -0.036 10.234 15.321 1.00 25.00 C ATOM 270 O PHE A 19 -1.231 10.226 15.592 1.00 25.00 O ATOM 271 CB PHE A 19 0.914 11.624 13.461 1.00 25.00 C ATOM 272 CG PHE A 19 -0.343 11.515 12.640 1.00 25.00 C ATOM 273 CD1 PHE A 19 -1.156 12.644 12.426 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.728 10.281 12.082 1.00 25.00 C ATOM 275 CE1 PHE A 19 -2.348 12.546 11.664 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.918 10.169 11.318 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.728 11.305 11.110 1.00 25.00 C ATOM 0 H PHE A 19 2.761 11.689 15.118 1.00 25.00 H new ATOM 0 HA PHE A 19 0.003 12.363 15.282 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.412 12.564 13.225 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.595 10.822 13.176 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.869 13.596 12.847 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.110 9.409 12.238 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.964 13.419 11.508 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.203 9.216 10.897 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.635 11.225 10.529 1.00 25.00 H new ATOM 287 N VAL A 20 0.684 9.117 15.303 1.00 25.00 N ATOM 288 CA VAL A 20 0.041 7.807 15.528 1.00 25.00 C ATOM 289 C VAL A 20 -0.307 7.556 17.006 1.00 25.00 C ATOM 290 O VAL A 20 -1.122 6.684 17.313 1.00 25.00 O ATOM 291 CB VAL A 20 0.904 6.617 15.025 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.321 6.828 13.582 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.114 6.416 15.884 1.00 25.00 C ATOM 0 H VAL A 20 1.690 9.080 15.140 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.879 7.857 14.946 1.00 25.00 H new ATOM 0 HB VAL A 20 0.289 5.719 15.088 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.924 5.983 13.250 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.433 6.908 12.955 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.906 7.745 13.502 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.695 5.576 15.504 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.726 7.318 15.867 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.803 6.208 16.908 1.00 25.00 H new ATOM 303 N CYS A 21 0.352 8.275 17.909 1.00 25.00 N ATOM 304 CA CYS A 21 0.167 8.072 19.362 1.00 25.00 C ATOM 305 C CYS A 21 -0.521 9.229 20.086 1.00 25.00 C ATOM 306 O CYS A 21 -0.925 9.089 21.255 1.00 25.00 O ATOM 307 CB CYS A 21 1.525 7.868 20.046 1.00 25.00 C ATOM 308 SG CYS A 21 2.505 6.477 19.402 1.00 25.00 S ATOM 0 H CYS A 21 1.022 9.007 17.671 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.478 7.196 19.435 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.108 8.783 19.943 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.359 7.714 21.112 1.00 25.00 H new ATOM 313 N GLY A 22 -0.593 10.377 19.436 1.00 25.00 N ATOM 314 CA GLY A 22 -1.075 11.584 20.083 1.00 25.00 C ATOM 315 C GLY A 22 0.035 12.217 20.910 1.00 25.00 C ATOM 316 O GLY A 22 1.128 11.660 21.042 1.00 25.00 O ATOM 0 H GLY A 22 -0.324 10.499 18.460 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.428 12.291 19.333 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.925 11.348 20.723 1.00 25.00 H new ATOM 320 N ASP A 23 -0.265 13.356 21.521 1.00 25.00 N ATOM 321 CA ASP A 23 0.688 14.102 22.373 1.00 25.00 C ATOM 322 C ASP A 23 1.026 13.354 23.678 1.00 25.00 C ATOM 323 O ASP A 23 1.775 13.823 24.524 1.00 25.00 O ATOM 324 CB ASP A 23 0.081 15.468 22.715 1.00 25.00 C ATOM 325 CG ASP A 23 1.106 16.443 23.278 1.00 25.00 C ATOM 326 OD1 ASP A 23 2.247 16.469 22.777 1.00 25.00 O ATOM 327 OD2 ASP A 23 0.746 17.217 24.192 1.00 25.00 O ATOM 0 H ASP A 23 -1.179 13.802 21.447 1.00 25.00 H new ATOM 0 HA ASP A 23 1.617 14.213 21.814 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -0.367 15.896 21.819 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -0.722 15.333 23.440 1.00 25.00 H new ATOM 332 N ARG A 24 0.439 12.177 23.840 1.00 25.00 N ATOM 333 CA ARG A 24 0.618 11.361 25.043 1.00 25.00 C ATOM 334 C ARG A 24 2.028 10.792 25.168 1.00 25.00 C ATOM 335 O ARG A 24 2.410 10.279 26.222 1.00 25.00 O ATOM 336 CB ARG A 24 -0.380 10.220 25.029 1.00 25.00 C ATOM 337 CG ARG A 24 -1.831 10.701 24.954 1.00 25.00 C ATOM 338 CD ARG A 24 -2.761 9.529 24.919 1.00 25.00 C ATOM 339 NE ARG A 24 -2.446 8.684 23.762 1.00 25.00 N ATOM 340 CZ ARG A 24 -2.846 7.432 23.599 1.00 25.00 C ATOM 341 NH1 ARG A 24 -3.598 6.834 24.484 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.468 6.781 22.540 1.00 25.00 N ATOM 0 H ARG A 24 -0.176 11.756 23.144 1.00 25.00 H new ATOM 0 HA ARG A 24 0.453 12.013 25.901 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.172 9.572 24.177 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.248 9.617 25.927 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.059 11.330 25.815 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -1.973 11.315 24.064 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -2.669 8.952 25.839 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.794 9.873 24.860 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.873 9.093 23.024 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -3.891 7.332 25.325 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -3.892 5.869 24.334 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -1.871 7.235 21.848 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -2.768 5.816 22.400 1.00 25.00 H new ATOM 356 N GLY A 25 2.795 10.881 24.094 1.00 25.00 N ATOM 357 CA GLY A 25 4.168 10.411 24.105 1.00 25.00 C ATOM 358 C GLY A 25 4.330 8.993 23.596 1.00 25.00 C ATOM 359 O GLY A 25 3.361 8.270 23.345 1.00 25.00 O ATOM 0 H GLY A 25 2.489 11.275 23.204 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.776 11.079 23.495 1.00 25.00 H new ATOM 0 HA3 GLY A 25 4.554 10.469 25.123 1.00 25.00 H new ATOM 363 N PHE A 26 5.582 8.607 23.408 1.00 25.00 N ATOM 364 CA PHE A 26 5.922 7.331 22.798 1.00 25.00 C ATOM 365 C PHE A 26 7.292 6.866 23.275 1.00 25.00 C ATOM 366 O PHE A 26 8.052 7.620 23.884 1.00 25.00 O ATOM 367 CB PHE A 26 5.939 7.505 21.277 1.00 25.00 C ATOM 368 CG PHE A 26 6.674 8.734 20.833 1.00 25.00 C ATOM 369 CD1 PHE A 26 5.973 9.934 20.606 1.00 25.00 C ATOM 370 CD2 PHE A 26 8.071 8.718 20.664 1.00 25.00 C ATOM 371 CE1 PHE A 26 6.657 11.103 20.231 1.00 25.00 C ATOM 372 CE2 PHE A 26 8.763 9.891 20.284 1.00 25.00 C ATOM 373 CZ PHE A 26 8.052 11.083 20.075 1.00 25.00 C ATOM 0 H PHE A 26 6.391 9.169 23.674 1.00 25.00 H new ATOM 0 HA PHE A 26 5.183 6.582 23.083 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.401 6.629 20.822 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.913 7.550 20.911 1.00 25.00 H new ATOM 0 HD1 PHE A 26 4.899 9.956 20.721 1.00 25.00 H new ATOM 0 HD2 PHE A 26 8.619 7.802 20.826 1.00 25.00 H new ATOM 0 HE1 PHE A 26 6.109 12.018 20.063 1.00 25.00 H new ATOM 0 HE2 PHE A 26 9.835 9.870 20.155 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.578 11.984 19.794 1.00 25.00 H new ATOM 383 N TYR A 27 7.596 5.617 22.978 1.00 25.00 N ATOM 384 CA TYR A 27 8.884 5.011 23.258 1.00 25.00 C ATOM 385 C TYR A 27 9.706 5.225 21.990 1.00 25.00 C ATOM 386 O TYR A 27 9.148 5.404 20.922 1.00 25.00 O ATOM 387 CB TYR A 27 8.727 3.493 23.470 1.00 25.00 C ATOM 388 CG TYR A 27 8.069 3.019 24.768 1.00 25.00 C ATOM 389 CD1 TYR A 27 8.350 1.725 25.247 1.00 25.00 C ATOM 390 CD2 TYR A 27 7.154 3.814 25.508 1.00 25.00 C ATOM 391 CE1 TYR A 27 7.761 1.231 26.436 1.00 25.00 C ATOM 392 CE2 TYR A 27 6.562 3.315 26.706 1.00 25.00 C ATOM 393 CZ TYR A 27 6.876 2.035 27.156 1.00 25.00 C ATOM 394 OH TYR A 27 6.303 1.559 28.306 1.00 25.00 O ATOM 0 H TYR A 27 6.940 4.981 22.525 1.00 25.00 H new ATOM 0 HA TYR A 27 9.338 5.441 24.150 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.148 3.096 22.636 1.00 25.00 H new ATOM 0 HB3 TYR A 27 9.718 3.042 23.413 1.00 25.00 H new ATOM 0 HD1 TYR A 27 9.031 1.095 24.694 1.00 25.00 H new ATOM 0 HD2 TYR A 27 6.904 4.806 25.160 1.00 25.00 H new ATOM 0 HE1 TYR A 27 7.996 0.236 26.784 1.00 25.00 H new ATOM 0 HE2 TYR A 27 5.871 3.929 27.264 1.00 25.00 H new ATOM 0 HH TYR A 27 5.713 2.244 28.685 1.00 25.00 H new ATOM 404 N PHE A 28 11.022 5.119 22.084 1.00 25.00 N ATOM 405 CA PHE A 28 11.867 5.165 20.887 1.00 25.00 C ATOM 406 C PHE A 28 12.689 3.899 20.814 1.00 25.00 C ATOM 407 O PHE A 28 13.024 3.410 19.748 1.00 25.00 O ATOM 408 CB PHE A 28 12.804 6.373 20.936 1.00 25.00 C ATOM 409 CG PHE A 28 12.851 7.155 19.653 1.00 25.00 C ATOM 410 CD1 PHE A 28 13.995 7.125 18.833 1.00 25.00 C ATOM 411 CD2 PHE A 28 11.752 7.939 19.259 1.00 25.00 C ATOM 412 CE1 PHE A 28 14.046 7.884 17.632 1.00 25.00 C ATOM 413 CE2 PHE A 28 11.793 8.701 18.063 1.00 25.00 C ATOM 414 CZ PHE A 28 12.939 8.666 17.248 1.00 25.00 C ATOM 0 H PHE A 28 11.529 5.002 22.961 1.00 25.00 H new ATOM 0 HA PHE A 28 11.229 5.252 20.007 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.488 7.034 21.743 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.810 6.031 21.180 1.00 25.00 H new ATOM 0 HD1 PHE A 28 14.842 6.519 19.119 1.00 25.00 H new ATOM 0 HD2 PHE A 28 10.865 7.961 19.875 1.00 25.00 H new ATOM 0 HE1 PHE A 28 14.932 7.861 17.015 1.00 25.00 H new ATOM 0 HE2 PHE A 28 10.946 9.307 17.779 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.970 9.236 16.331 1.00 25.00 H new ATOM 424 N ASN A 29 13.050 3.394 21.980 1.00 25.00 N ATOM 425 CA ASN A 29 13.982 2.285 22.084 1.00 25.00 C ATOM 426 C ASN A 29 13.629 1.310 23.183 1.00 25.00 C ATOM 427 O ASN A 29 14.491 0.641 23.743 1.00 25.00 O ATOM 428 CB ASN A 29 15.382 2.843 22.290 1.00 25.00 C ATOM 429 CG ASN A 29 15.521 3.680 23.548 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.566 3.927 24.273 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.708 4.148 23.788 1.00 25.00 N ATOM 0 H ASN A 29 12.708 3.739 22.877 1.00 25.00 H new ATOM 0 HA ASN A 29 13.929 1.716 21.156 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.091 2.016 22.333 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.653 3.451 21.427 1.00 25.00 H new ATOM 0 HD21 ASN A 29 16.867 4.742 24.602 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.481 3.922 23.163 1.00 25.00 H new ATOM 438 N ARG A 30 12.332 1.217 23.446 1.00 25.00 N ATOM 439 CA ARG A 30 11.778 0.259 24.414 1.00 25.00 C ATOM 440 C ARG A 30 12.490 0.268 25.759 1.00 25.00 C ATOM 441 O ARG A 30 12.977 -0.759 26.219 1.00 25.00 O ATOM 442 CB ARG A 30 11.821 -1.131 23.798 1.00 25.00 C ATOM 443 CG ARG A 30 11.331 -1.093 22.382 1.00 25.00 C ATOM 444 CD ARG A 30 10.845 -2.437 21.881 1.00 25.00 C ATOM 445 NE ARG A 30 11.950 -3.392 21.684 1.00 25.00 N ATOM 446 CZ ARG A 30 11.822 -4.610 21.165 1.00 25.00 C ATOM 447 NH1 ARG A 30 10.666 -5.089 20.775 1.00 25.00 N ATOM 448 NH2 ARG A 30 12.884 -5.355 21.029 1.00 25.00 N ATOM 0 H ARG A 30 11.627 1.802 22.997 1.00 25.00 H new ATOM 0 HA ARG A 30 10.752 0.560 24.625 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.840 -1.516 23.826 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.206 -1.814 24.384 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.520 -0.369 22.305 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.135 -0.741 21.736 1.00 25.00 H new ATOM 0 HD2 ARG A 30 10.132 -2.852 22.593 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.313 -2.301 20.940 1.00 25.00 H new ATOM 0 HE ARG A 30 12.884 -3.096 21.967 1.00 25.00 H new ATOM 0 HH11 ARG A 30 9.823 -4.522 20.865 1.00 25.00 H new ATOM 0 HH12 ARG A 30 10.610 -6.028 20.382 1.00 25.00 H new ATOM 0 HH21 ARG A 30 13.796 -5.001 21.319 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.803 -6.291 20.633 1.00 25.00 H new ATOM 462 N PRO A 31 12.602 1.451 26.383 1.00 25.00 N ATOM 463 CA PRO A 31 13.480 1.473 27.552 1.00 25.00 C ATOM 464 C PRO A 31 12.819 1.026 28.839 1.00 25.00 C ATOM 465 O PRO A 31 13.468 0.701 29.829 1.00 25.00 O ATOM 466 CB PRO A 31 13.834 2.944 27.652 1.00 25.00 C ATOM 467 CG PRO A 31 12.614 3.660 27.179 1.00 25.00 C ATOM 468 CD PRO A 31 12.075 2.797 26.067 1.00 25.00 C ATOM 0 HA PRO A 31 14.317 0.786 27.431 1.00 25.00 H new ATOM 0 HB2 PRO A 31 14.085 3.222 28.676 1.00 25.00 H new ATOM 0 HB3 PRO A 31 14.699 3.186 27.035 1.00 25.00 H new ATOM 0 HG2 PRO A 31 11.885 3.774 27.981 1.00 25.00 H new ATOM 0 HG3 PRO A 31 12.855 4.661 26.823 1.00 25.00 H new ATOM 0 HD2 PRO A 31 10.985 2.806 26.045 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.416 3.142 25.091 1.00 25.00 H new ATOM 662 N GLY A 43 15.974 0.828 18.686 1.00 25.00 N ATOM 663 CA GLY A 43 14.533 0.717 18.493 1.00 25.00 C ATOM 664 C GLY A 43 13.987 1.202 17.162 1.00 25.00 C ATOM 665 O GLY A 43 14.462 0.803 16.109 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.252 -0.329 18.616 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.039 1.275 19.288 1.00 25.00 H new ATOM 669 N ILE A 44 12.969 2.057 17.212 1.00 25.00 N ATOM 670 CA ILE A 44 12.259 2.517 16.011 1.00 25.00 C ATOM 671 C ILE A 44 13.174 3.222 15.014 1.00 25.00 C ATOM 672 O ILE A 44 12.998 3.094 13.818 1.00 25.00 O ATOM 673 CB ILE A 44 11.055 3.449 16.389 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.194 3.779 15.156 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.534 4.779 17.010 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.330 2.639 14.636 1.00 25.00 C ATOM 0 H ILE A 44 12.610 2.452 18.081 1.00 25.00 H new ATOM 0 HA ILE A 44 11.878 1.620 15.522 1.00 25.00 H new ATOM 0 HB ILE A 44 10.463 2.899 17.120 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.546 4.620 15.402 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.853 4.108 14.352 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.671 5.397 17.258 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.105 4.573 17.915 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.165 5.308 16.296 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.765 2.978 13.767 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.966 1.801 14.351 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.639 2.321 15.417 1.00 25.00 H new ATOM 688 N VAL A 45 14.186 3.919 15.496 1.00 25.00 N ATOM 689 CA VAL A 45 15.132 4.576 14.600 1.00 25.00 C ATOM 690 C VAL A 45 15.846 3.543 13.722 1.00 25.00 C ATOM 691 O VAL A 45 16.082 3.782 12.549 1.00 25.00 O ATOM 692 CB VAL A 45 16.132 5.478 15.385 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.791 4.716 16.546 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.186 6.076 14.445 1.00 25.00 C ATOM 0 H VAL A 45 14.377 4.047 16.490 1.00 25.00 H new ATOM 0 HA VAL A 45 14.574 5.239 13.939 1.00 25.00 H new ATOM 0 HB VAL A 45 15.562 6.300 15.819 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.481 5.377 17.070 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.022 4.372 17.238 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.337 3.858 16.154 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.871 6.701 15.017 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.743 5.272 13.965 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.693 6.681 13.684 1.00 25.00 H new ATOM 704 N GLU A 46 16.116 2.360 14.242 1.00 25.00 N ATOM 705 CA GLU A 46 16.746 1.331 13.426 1.00 25.00 C ATOM 706 C GLU A 46 15.720 0.687 12.509 1.00 25.00 C ATOM 707 O GLU A 46 16.046 0.269 11.409 1.00 25.00 O ATOM 708 CB GLU A 46 17.435 0.290 14.294 1.00 25.00 C ATOM 709 CG GLU A 46 18.472 0.907 15.220 1.00 25.00 C ATOM 710 CD GLU A 46 19.516 -0.099 15.673 1.00 25.00 C ATOM 711 OE1 GLU A 46 19.151 -1.270 15.911 1.00 25.00 O ATOM 712 OE2 GLU A 46 20.687 0.297 15.870 1.00 25.00 O ATOM 0 H GLU A 46 15.915 2.088 15.204 1.00 25.00 H new ATOM 0 HA GLU A 46 17.512 1.801 12.809 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.688 -0.237 14.888 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.916 -0.451 13.656 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.966 1.733 14.709 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.972 1.326 16.093 1.00 25.00 H new ATOM 719 N GLU A 47 14.467 0.665 12.942 1.00 25.00 N ATOM 720 CA GLU A 47 13.393 0.107 12.124 1.00 25.00 C ATOM 721 C GLU A 47 13.004 1.030 10.967 1.00 25.00 C ATOM 722 O GLU A 47 12.561 0.546 9.942 1.00 25.00 O ATOM 723 CB GLU A 47 12.144 -0.169 12.976 1.00 25.00 C ATOM 724 CG GLU A 47 12.299 -1.314 13.974 1.00 25.00 C ATOM 725 CD GLU A 47 12.246 -2.667 13.317 1.00 25.00 C ATOM 726 OE1 GLU A 47 13.171 -3.164 12.746 1.00 25.00 O ATOM 727 OE2 GLU A 47 11.103 -3.266 13.461 1.00 25.00 O ATOM 0 H GLU A 47 14.168 1.024 13.849 1.00 25.00 H new ATOM 0 HA GLU A 47 13.777 -0.825 11.709 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.884 0.738 13.521 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.309 -0.393 12.312 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.248 -1.207 14.500 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.510 -1.247 14.723 1.00 25.00 H new ATOM 734 N CYS A 48 13.126 2.343 11.143 1.00 25.00 N ATOM 735 CA CYS A 48 12.667 3.292 10.120 1.00 25.00 C ATOM 736 C CYS A 48 13.707 4.229 9.489 1.00 25.00 C ATOM 737 O CYS A 48 13.442 4.785 8.441 1.00 25.00 O ATOM 738 CB CYS A 48 11.516 4.133 10.670 1.00 25.00 C ATOM 739 SG CYS A 48 10.186 4.329 9.439 1.00 25.00 S ATOM 0 H CYS A 48 13.533 2.775 11.972 1.00 25.00 H new ATOM 0 HA CYS A 48 12.367 2.639 9.301 1.00 25.00 H new ATOM 0 HB2 CYS A 48 11.116 3.662 11.568 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.889 5.114 10.964 1.00 25.00 H new ATOM 744 N CYS A 49 14.877 4.402 10.090 1.00 25.00 N ATOM 745 CA CYS A 49 15.923 5.244 9.480 1.00 25.00 C ATOM 746 C CYS A 49 16.995 4.346 8.856 1.00 25.00 C ATOM 747 O CYS A 49 17.472 4.600 7.759 1.00 25.00 O ATOM 748 CB CYS A 49 16.537 6.198 10.521 1.00 25.00 C ATOM 749 SG CYS A 49 17.644 7.491 9.842 1.00 25.00 S ATOM 0 H CYS A 49 15.133 3.983 10.984 1.00 25.00 H new ATOM 0 HA CYS A 49 15.477 5.860 8.699 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.728 6.685 11.065 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.097 5.607 11.245 1.00 25.00 H new ATOM 754 N PHE A 50 17.338 3.264 9.548 1.00 25.00 N ATOM 755 CA PHE A 50 18.320 2.301 9.030 1.00 25.00 C ATOM 756 C PHE A 50 17.633 1.192 8.221 1.00 25.00 C ATOM 757 O PHE A 50 18.285 0.445 7.487 1.00 25.00 O ATOM 758 CB PHE A 50 19.122 1.681 10.177 1.00 25.00 C ATOM 759 CG PHE A 50 19.993 2.670 10.917 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.353 2.812 10.581 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.468 3.457 11.958 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.179 3.731 11.282 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.280 4.365 12.667 1.00 25.00 C ATOM 764 CZ PHE A 50 21.634 4.504 12.331 1.00 25.00 C ATOM 0 H PHE A 50 16.957 3.028 10.464 1.00 25.00 H new ATOM 0 HA PHE A 50 18.999 2.843 8.371 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.431 1.220 10.883 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.750 0.884 9.779 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.772 2.217 9.783 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.424 3.364 12.219 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.220 3.838 11.014 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.859 4.954 13.469 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.258 5.200 12.872 1.00 25.00 H new ATOM 774 N ARG A 51 16.316 1.100 8.353 1.00 25.00 N ATOM 775 CA ARG A 51 15.488 0.150 7.594 1.00 25.00 C ATOM 776 C ARG A 51 14.216 0.894 7.263 1.00 25.00 C ATOM 777 O ARG A 51 14.097 2.053 7.595 1.00 25.00 O ATOM 778 CB ARG A 51 15.138 -1.103 8.414 1.00 25.00 C ATOM 779 CG ARG A 51 16.322 -1.997 8.769 1.00 25.00 C ATOM 780 CD ARG A 51 16.938 -2.631 7.527 1.00 25.00 C ATOM 781 NE ARG A 51 18.052 -3.530 7.871 1.00 25.00 N ATOM 782 CZ ARG A 51 18.853 -4.123 6.994 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.721 -3.955 5.700 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.805 -4.901 7.428 1.00 25.00 N ATOM 0 H ARG A 51 15.780 1.685 8.994 1.00 25.00 H new ATOM 0 HA ARG A 51 16.027 -0.194 6.711 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.650 -0.789 9.337 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.412 -1.693 7.854 1.00 25.00 H new ATOM 0 HG2 ARG A 51 17.078 -1.411 9.292 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.995 -2.780 9.454 1.00 25.00 H new ATOM 0 HD2 ARG A 51 16.174 -3.189 6.986 1.00 25.00 H new ATOM 0 HD3 ARG A 51 17.295 -1.848 6.858 1.00 25.00 H new ATOM 0 HE ARG A 51 18.222 -3.711 8.860 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.983 -3.352 5.337 1.00 25.00 H new ATOM 0 HH12 ARG A 51 19.356 -4.428 5.057 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.927 -5.048 8.430 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.428 -5.363 6.765 1.00 25.00 H new ATOM 798 N SER A 52 13.274 0.223 6.624 1.00 25.00 N ATOM 799 CA SER A 52 11.994 0.808 6.271 1.00 25.00 C ATOM 800 C SER A 52 10.914 0.397 7.268 1.00 25.00 C ATOM 801 O SER A 52 10.920 -0.743 7.739 1.00 25.00 O ATOM 802 CB SER A 52 11.620 0.281 4.901 1.00 25.00 C ATOM 803 OG SER A 52 11.587 -1.138 4.920 1.00 25.00 O ATOM 0 H SER A 52 13.377 -0.749 6.334 1.00 25.00 H new ATOM 0 HA SER A 52 12.071 1.895 6.279 1.00 25.00 H new ATOM 0 HB2 SER A 52 10.646 0.672 4.605 1.00 25.00 H new ATOM 0 HB3 SER A 52 12.341 0.626 4.160 1.00 25.00 H new ATOM 0 HG SER A 52 11.343 -1.471 4.031 1.00 25.00 H new ATOM 809 N CYS A 53 9.955 1.277 7.531 1.00 25.00 N ATOM 810 CA CYS A 53 8.843 0.954 8.425 1.00 25.00 C ATOM 811 C CYS A 53 7.532 1.528 7.887 1.00 25.00 C ATOM 812 O CYS A 53 7.519 2.202 6.863 1.00 25.00 O ATOM 813 CB CYS A 53 9.118 1.473 9.847 1.00 25.00 C ATOM 814 SG CYS A 53 8.662 3.212 10.177 1.00 25.00 S ATOM 0 H CYS A 53 9.922 2.219 7.140 1.00 25.00 H new ATOM 0 HA CYS A 53 8.748 -0.131 8.470 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.581 0.839 10.552 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.181 1.353 10.055 1.00 25.00 H new ATOM 819 N ASP A 54 6.440 1.242 8.582 1.00 25.00 N ATOM 820 CA ASP A 54 5.109 1.722 8.215 1.00 25.00 C ATOM 821 C ASP A 54 4.481 2.294 9.486 1.00 25.00 C ATOM 822 O ASP A 54 4.955 1.985 10.579 1.00 25.00 O ATOM 823 CB ASP A 54 4.266 0.558 7.696 1.00 25.00 C ATOM 824 CG ASP A 54 2.825 0.944 7.505 1.00 25.00 C ATOM 825 OD1 ASP A 54 1.988 0.405 8.249 1.00 25.00 O ATOM 826 OD2 ASP A 54 2.557 1.925 6.787 1.00 25.00 O ATOM 0 H ASP A 54 6.450 0.666 9.424 1.00 25.00 H new ATOM 0 HA ASP A 54 5.164 2.477 7.431 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.676 0.208 6.748 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.328 -0.275 8.397 1.00 25.00 H new ATOM 831 N LEU A 55 3.422 3.090 9.357 1.00 25.00 N ATOM 832 CA LEU A 55 2.748 3.709 10.509 1.00 25.00 C ATOM 833 C LEU A 55 2.277 2.684 11.520 1.00 25.00 C ATOM 834 O LEU A 55 2.229 2.954 12.709 1.00 25.00 O ATOM 835 CB LEU A 55 1.548 4.559 10.039 1.00 25.00 C ATOM 836 CG LEU A 55 0.086 4.082 10.196 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.838 5.300 10.170 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.319 3.126 9.068 1.00 25.00 C ATOM 0 H LEU A 55 3.004 3.327 8.457 1.00 25.00 H new ATOM 0 HA LEU A 55 3.483 4.347 10.999 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.622 5.516 10.555 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.701 4.756 8.978 1.00 25.00 H new ATOM 0 HG LEU A 55 0.000 3.548 11.143 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.872 4.974 10.280 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.579 5.970 10.990 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.722 5.825 9.222 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.353 2.811 9.211 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.224 3.634 8.109 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.332 2.251 9.081 1.00 25.00 H new ATOM 850 N ALA A 56 1.929 1.505 11.042 1.00 25.00 N ATOM 851 CA ALA A 56 1.404 0.464 11.893 1.00 25.00 C ATOM 852 C ALA A 56 2.516 -0.131 12.766 1.00 25.00 C ATOM 853 O ALA A 56 2.340 -0.342 13.961 1.00 25.00 O ATOM 854 CB ALA A 56 0.780 -0.574 11.013 1.00 25.00 C ATOM 0 H ALA A 56 2.003 1.246 10.058 1.00 25.00 H new ATOM 0 HA ALA A 56 0.653 0.866 12.573 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.373 -1.376 11.629 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.022 -0.122 10.430 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.534 -0.981 10.339 1.00 25.00 H new ATOM 860 N LEU A 57 3.680 -0.341 12.165 1.00 25.00 N ATOM 861 CA LEU A 57 4.853 -0.830 12.895 1.00 25.00 C ATOM 862 C LEU A 57 5.265 0.246 13.892 1.00 25.00 C ATOM 863 O LEU A 57 5.595 -0.023 15.041 1.00 25.00 O ATOM 864 CB LEU A 57 5.992 -1.111 11.896 1.00 25.00 C ATOM 865 CG LEU A 57 7.290 -1.760 12.417 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.036 -2.372 11.227 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.226 -0.775 13.139 1.00 25.00 C ATOM 0 H LEU A 57 3.842 -0.181 11.171 1.00 25.00 H new ATOM 0 HA LEU A 57 4.627 -1.755 13.426 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.593 -1.754 11.112 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.261 -0.165 11.426 1.00 25.00 H new ATOM 0 HG LEU A 57 7.002 -2.512 13.151 1.00 25.00 H new ATOM 0 HD11 LEU A 57 8.958 -2.837 11.576 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.407 -3.125 10.752 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.274 -1.590 10.506 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.118 -1.302 13.478 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.514 0.022 12.454 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.710 -0.346 13.998 1.00 25.00 H new ATOM 879 N LEU A 58 5.228 1.477 13.425 1.00 25.00 N ATOM 880 CA LEU A 58 5.601 2.634 14.198 1.00 25.00 C ATOM 881 C LEU A 58 4.697 2.853 15.418 1.00 25.00 C ATOM 882 O LEU A 58 5.171 3.186 16.501 1.00 25.00 O ATOM 883 CB LEU A 58 5.557 3.794 13.214 1.00 25.00 C ATOM 884 CG LEU A 58 6.118 5.129 13.626 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.711 5.817 12.414 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.049 5.984 14.214 1.00 25.00 C ATOM 0 H LEU A 58 4.930 1.701 12.476 1.00 25.00 H new ATOM 0 HA LEU A 58 6.592 2.519 14.636 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.085 3.480 12.313 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.515 3.948 12.935 1.00 25.00 H new ATOM 0 HG LEU A 58 6.891 4.972 14.378 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.118 6.784 12.708 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.507 5.199 11.998 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.935 5.963 11.663 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.472 6.945 14.506 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.263 6.143 13.476 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.629 5.490 15.091 1.00 25.00 H new ATOM 898 N GLU A 59 3.411 2.596 15.253 1.00 25.00 N ATOM 899 CA GLU A 59 2.423 2.731 16.328 1.00 25.00 C ATOM 900 C GLU A 59 2.667 1.783 17.508 1.00 25.00 C ATOM 901 O GLU A 59 2.261 2.065 18.634 1.00 25.00 O ATOM 902 CB GLU A 59 1.024 2.497 15.745 1.00 25.00 C ATOM 903 CG GLU A 59 -0.112 2.740 16.721 1.00 25.00 C ATOM 904 CD GLU A 59 -1.459 2.689 16.062 1.00 25.00 C ATOM 905 OE1 GLU A 59 -2.153 1.710 16.054 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.803 3.804 15.496 1.00 25.00 O ATOM 0 H GLU A 59 3.013 2.285 14.367 1.00 25.00 H new ATOM 0 HA GLU A 59 2.516 3.740 16.730 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.890 3.149 14.882 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.962 1.471 15.383 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.071 1.993 17.514 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.021 3.714 17.193 1.00 25.00 H new ATOM 914 N THR A 60 3.373 0.688 17.285 1.00 25.00 N ATOM 915 CA THR A 60 3.659 -0.258 18.370 1.00 25.00 C ATOM 916 C THR A 60 4.525 0.368 19.463 1.00 25.00 C ATOM 917 O THR A 60 4.611 -0.148 20.575 1.00 25.00 O ATOM 918 CB THR A 60 4.330 -1.540 17.852 1.00 25.00 C ATOM 919 OG1 THR A 60 5.652 -1.251 17.392 1.00 25.00 O ATOM 920 CG2 THR A 60 3.525 -2.122 16.701 1.00 25.00 C ATOM 0 H THR A 60 3.758 0.427 16.377 1.00 25.00 H new ATOM 0 HA THR A 60 2.693 -0.521 18.802 1.00 25.00 H new ATOM 0 HB THR A 60 4.375 -2.260 18.669 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.631 -1.071 16.429 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.009 -3.030 16.341 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.518 -2.359 17.045 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.470 -1.395 15.891 1.00 25.00 H new ATOM 928 N TYR A 61 5.176 1.478 19.142 1.00 25.00 N ATOM 929 CA TYR A 61 6.015 2.188 20.097 1.00 25.00 C ATOM 930 C TYR A 61 5.246 3.216 20.950 1.00 25.00 C ATOM 931 O TYR A 61 5.864 3.934 21.719 1.00 25.00 O ATOM 932 CB TYR A 61 7.162 2.885 19.352 1.00 25.00 C ATOM 933 CG TYR A 61 8.298 1.946 18.985 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.228 1.124 17.838 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.455 1.877 19.790 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.299 0.241 17.505 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.519 0.992 19.465 1.00 25.00 C ATOM 938 CZ TYR A 61 10.426 0.183 18.332 1.00 25.00 C ATOM 939 OH TYR A 61 11.455 -0.673 18.030 1.00 25.00 O ATOM 0 H TYR A 61 5.138 1.909 18.218 1.00 25.00 H new ATOM 0 HA TYR A 61 6.402 1.441 20.790 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.771 3.343 18.444 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.552 3.691 19.973 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.354 1.164 17.205 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.533 2.505 20.665 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.240 -0.377 16.622 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.396 0.946 20.093 1.00 25.00 H new ATOM 0 HH TYR A 61 11.503 -0.797 17.059 1.00 25.00 H new ATOM 949 N CYS A 62 3.924 3.302 20.849 1.00 25.00 N ATOM 950 CA CYS A 62 3.183 4.266 21.682 1.00 25.00 C ATOM 951 C CYS A 62 3.372 3.982 23.179 1.00 25.00 C ATOM 952 O CYS A 62 3.523 2.838 23.594 1.00 25.00 O ATOM 953 CB CYS A 62 1.690 4.259 21.342 1.00 25.00 C ATOM 954 SG CYS A 62 1.316 4.849 19.658 1.00 25.00 S ATOM 0 H CYS A 62 3.350 2.739 20.222 1.00 25.00 H new ATOM 0 HA CYS A 62 3.591 5.252 21.462 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.306 3.245 21.455 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.160 4.883 22.062 1.00 25.00 H new ATOM 959 N ALA A 63 3.394 5.042 23.982 1.00 25.00 N ATOM 960 CA ALA A 63 3.692 4.916 25.411 1.00 25.00 C ATOM 961 C ALA A 63 2.583 4.221 26.200 1.00 25.00 C ATOM 962 O ALA A 63 2.813 3.691 27.286 1.00 25.00 O ATOM 963 CB ALA A 63 3.965 6.305 26.008 1.00 25.00 C ATOM 0 H ALA A 63 3.210 5.996 23.672 1.00 25.00 H new ATOM 0 HA ALA A 63 4.577 4.285 25.494 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.186 6.207 27.071 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.816 6.758 25.500 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.086 6.936 25.877 1.00 25.00 H new