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= -0.0428 USER MOD Single : A 16 THR OG1 : rot -160:sc= -3.36! USER MOD Single : A 18 GLN : amide:sc= -0.0723 X(o=-0.072,f=-0.16) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc=-0.000224 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 9.103 -5.569 1.964 1.00 0.00 N ATOM 84 CA GLU A 6 9.489 -6.248 0.713 1.00 0.00 C ATOM 85 C GLU A 6 9.741 -5.202 -0.371 1.00 0.00 C ATOM 86 O GLU A 6 9.359 -4.060 -0.214 1.00 0.00 O ATOM 87 CB GLU A 6 8.330 -7.174 0.340 1.00 0.00 C ATOM 88 CG GLU A 6 8.256 -8.461 1.232 1.00 0.00 C ATOM 89 CD GLU A 6 7.874 -8.253 2.708 1.00 0.00 C ATOM 90 OE1 GLU A 6 7.166 -7.308 3.009 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.336 -9.106 3.446 1.00 0.00 O ATOM 0 HA GLU A 6 10.405 -6.827 0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.392 -6.625 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.431 -7.469 -0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.533 -9.144 0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.226 -8.956 1.197 1.00 0.00 H new ATOM 98 N THR A 7 10.380 -5.606 -1.436 1.00 0.00 N ATOM 99 CA THR A 7 10.661 -4.650 -2.554 1.00 0.00 C ATOM 100 C THR A 7 10.280 -5.415 -3.827 1.00 0.00 C ATOM 101 O THR A 7 10.941 -5.318 -4.843 1.00 0.00 O ATOM 102 CB THR A 7 12.177 -4.272 -2.573 1.00 0.00 C ATOM 103 OG1 THR A 7 12.914 -5.420 -2.988 1.00 0.00 O ATOM 104 CG2 THR A 7 12.714 -4.049 -1.172 1.00 0.00 C ATOM 0 H THR A 7 10.721 -6.556 -1.583 1.00 0.00 H new ATOM 0 HA THR A 7 10.105 -3.718 -2.454 1.00 0.00 H new ATOM 0 HB THR A 7 12.274 -3.389 -3.205 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.870 -5.205 -3.009 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.771 -3.788 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.163 -3.238 -0.696 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.594 -4.961 -0.587 1.00 0.00 H new ATOM 112 N LEU A 8 9.222 -6.169 -3.710 1.00 0.00 N ATOM 113 CA LEU A 8 8.718 -6.991 -4.863 1.00 0.00 C ATOM 114 C LEU A 8 7.592 -6.305 -5.650 1.00 0.00 C ATOM 115 O LEU A 8 6.550 -5.981 -5.112 1.00 0.00 O ATOM 116 CB LEU A 8 8.243 -8.366 -4.299 1.00 0.00 C ATOM 117 CG LEU A 8 7.219 -8.226 -3.123 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.788 -8.505 -3.599 1.00 0.00 C ATOM 119 CD2 LEU A 8 7.537 -9.280 -2.059 1.00 0.00 C ATOM 0 H LEU A 8 8.673 -6.256 -2.855 1.00 0.00 H new ATOM 0 HA LEU A 8 9.532 -7.121 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.787 -8.944 -5.103 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.110 -8.929 -3.953 1.00 0.00 H new ATOM 0 HG LEU A 8 7.294 -7.210 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.099 -8.400 -2.761 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.519 -7.794 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.727 -9.519 -3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.829 -9.191 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.460 -10.275 -2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.549 -9.126 -1.685 1.00 0.00 H new ATOM 131 N CYS A 9 7.821 -6.091 -6.925 1.00 0.00 N ATOM 132 CA CYS A 9 6.771 -5.427 -7.756 1.00 0.00 C ATOM 133 C CYS A 9 6.734 -5.892 -9.198 1.00 0.00 C ATOM 134 O CYS A 9 7.444 -6.797 -9.578 1.00 0.00 O ATOM 135 CB CYS A 9 7.005 -3.917 -7.719 1.00 0.00 C ATOM 136 SG CYS A 9 8.489 -3.288 -8.545 1.00 0.00 S ATOM 0 H CYS A 9 8.677 -6.344 -7.418 1.00 0.00 H new ATOM 0 HA CYS A 9 5.808 -5.701 -7.326 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.138 -3.430 -8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.043 -3.607 -6.675 1.00 0.00 H new ATOM 141 N GLY A 10 5.888 -5.243 -9.957 1.00 0.00 N ATOM 142 CA GLY A 10 5.747 -5.607 -11.408 1.00 0.00 C ATOM 143 C GLY A 10 4.722 -6.731 -11.424 1.00 0.00 C ATOM 144 O GLY A 10 5.012 -7.875 -11.704 1.00 0.00 O ATOM 0 H GLY A 10 5.290 -4.480 -9.641 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.411 -4.755 -11.999 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.698 -5.932 -11.829 1.00 0.00 H new ATOM 148 N GLY A 11 3.512 -6.367 -11.100 1.00 0.00 N ATOM 149 CA GLY A 11 2.397 -7.365 -11.061 1.00 0.00 C ATOM 150 C GLY A 11 2.475 -7.988 -9.667 1.00 0.00 C ATOM 151 O GLY A 11 1.520 -7.996 -8.917 1.00 0.00 O ATOM 0 H GLY A 11 3.242 -5.414 -10.858 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.432 -6.886 -11.226 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.515 -8.120 -11.838 1.00 0.00 H new ATOM 155 N GLU A 12 3.643 -8.486 -9.367 1.00 0.00 N ATOM 156 CA GLU A 12 3.891 -9.125 -8.046 1.00 0.00 C ATOM 157 C GLU A 12 3.476 -8.162 -6.916 1.00 0.00 C ATOM 158 O GLU A 12 2.921 -8.580 -5.920 1.00 0.00 O ATOM 159 CB GLU A 12 5.395 -9.471 -7.982 1.00 0.00 C ATOM 160 CG GLU A 12 5.653 -10.445 -6.811 1.00 0.00 C ATOM 161 CD GLU A 12 7.126 -10.867 -6.706 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.957 -10.348 -7.437 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.331 -11.715 -5.860 1.00 0.00 O ATOM 0 H GLU A 12 4.448 -8.476 -9.993 1.00 0.00 H new ATOM 0 HA GLU A 12 3.302 -10.034 -7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.715 -9.922 -8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.982 -8.562 -7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.347 -9.974 -5.877 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.033 -11.332 -6.938 1.00 0.00 H new ATOM 170 N LEU A 13 3.737 -6.890 -7.096 1.00 0.00 N ATOM 171 CA LEU A 13 3.348 -5.922 -6.017 1.00 0.00 C ATOM 172 C LEU A 13 1.822 -5.888 -5.797 1.00 0.00 C ATOM 173 O LEU A 13 1.314 -5.462 -4.773 1.00 0.00 O ATOM 174 CB LEU A 13 3.930 -4.522 -6.399 1.00 0.00 C ATOM 175 CG LEU A 13 3.386 -3.370 -5.561 1.00 0.00 C ATOM 176 CD1 LEU A 13 3.599 -3.681 -4.067 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.182 -2.133 -5.968 1.00 0.00 C ATOM 0 H LEU A 13 4.189 -6.486 -7.917 1.00 0.00 H new ATOM 0 HA LEU A 13 3.765 -6.239 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.015 -4.551 -6.296 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.715 -4.326 -7.449 1.00 0.00 H new ATOM 0 HG LEU A 13 2.319 -3.216 -5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.211 -2.859 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.073 -4.600 -3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.664 -3.804 -3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.834 -1.272 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.240 -2.299 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.041 -1.944 -7.032 1.00 0.00 H new ATOM 189 N VAL A 14 1.092 -6.341 -6.775 1.00 0.00 N ATOM 190 CA VAL A 14 -0.391 -6.346 -6.626 1.00 0.00 C ATOM 191 C VAL A 14 -0.657 -7.473 -5.606 1.00 0.00 C ATOM 192 O VAL A 14 -1.560 -7.390 -4.795 1.00 0.00 O ATOM 193 CB VAL A 14 -1.042 -6.668 -8.006 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.579 -6.516 -7.937 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.509 -5.704 -9.085 1.00 0.00 C ATOM 0 H VAL A 14 1.449 -6.703 -7.659 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.805 -5.393 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.786 -7.697 -8.260 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.011 -6.746 -8.911 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.979 -7.203 -7.191 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.831 -5.492 -7.660 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.971 -5.939 -10.044 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.751 -4.678 -8.808 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.572 -5.812 -9.167 1.00 0.00 H new ATOM 205 N ASP A 15 0.148 -8.505 -5.664 1.00 0.00 N ATOM 206 CA ASP A 15 -0.053 -9.639 -4.712 1.00 0.00 C ATOM 207 C ASP A 15 0.319 -9.204 -3.286 1.00 0.00 C ATOM 208 O ASP A 15 -0.328 -9.598 -2.331 1.00 0.00 O ATOM 209 CB ASP A 15 0.817 -10.815 -5.174 1.00 0.00 C ATOM 210 CG ASP A 15 0.392 -12.069 -4.404 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.735 -12.493 -4.620 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.215 -12.532 -3.639 1.00 0.00 O ATOM 0 H ASP A 15 0.923 -8.611 -6.318 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.099 -9.944 -4.701 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.702 -10.972 -6.246 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.870 -10.600 -4.995 1.00 0.00 H new ATOM 217 N THR A 16 1.344 -8.396 -3.167 1.00 0.00 N ATOM 218 CA THR A 16 1.795 -7.898 -1.823 1.00 0.00 C ATOM 219 C THR A 16 0.574 -7.490 -1.007 1.00 0.00 C ATOM 220 O THR A 16 0.303 -7.995 0.063 1.00 0.00 O ATOM 221 CB THR A 16 2.687 -6.661 -1.981 1.00 0.00 C ATOM 222 OG1 THR A 16 3.404 -6.965 -3.158 1.00 0.00 O ATOM 223 CG2 THR A 16 3.761 -6.569 -0.883 1.00 0.00 C ATOM 0 H THR A 16 1.897 -8.054 -3.953 1.00 0.00 H new ATOM 0 HA THR A 16 2.351 -8.694 -1.328 1.00 0.00 H new ATOM 0 HB THR A 16 2.094 -5.747 -1.965 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.216 -6.418 -3.197 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.366 -5.676 -1.040 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.279 -6.514 0.093 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.399 -7.452 -0.924 1.00 0.00 H new ATOM 231 N LEU A 17 -0.146 -6.563 -1.568 1.00 0.00 N ATOM 232 CA LEU A 17 -1.368 -6.044 -0.912 1.00 0.00 C ATOM 233 C LEU A 17 -2.329 -7.181 -0.690 1.00 0.00 C ATOM 234 O LEU A 17 -3.007 -7.188 0.311 1.00 0.00 O ATOM 235 CB LEU A 17 -1.985 -5.043 -1.806 1.00 0.00 C ATOM 236 CG LEU A 17 -0.957 -3.931 -2.111 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.351 -3.067 -3.280 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.060 -2.975 -0.968 1.00 0.00 C ATOM 0 H LEU A 17 0.067 -6.137 -2.470 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.122 -5.588 0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.311 -5.517 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.871 -4.616 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 17 0.006 -4.409 -2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.588 -2.305 -3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.444 -3.684 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.306 -2.585 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.357 -2.155 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.074 -2.578 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.824 -3.493 -0.038 1.00 0.00 H new ATOM 250 N GLN A 18 -2.391 -8.117 -1.598 1.00 0.00 N ATOM 251 CA GLN A 18 -3.351 -9.225 -1.352 1.00 0.00 C ATOM 252 C GLN A 18 -2.989 -9.845 0.003 1.00 0.00 C ATOM 253 O GLN A 18 -3.872 -10.312 0.696 1.00 0.00 O ATOM 254 CB GLN A 18 -3.239 -10.273 -2.471 1.00 0.00 C ATOM 255 CG GLN A 18 -4.393 -11.287 -2.283 1.00 0.00 C ATOM 256 CD GLN A 18 -4.433 -12.292 -3.427 1.00 0.00 C ATOM 257 OE1 GLN A 18 -5.482 -12.795 -3.773 1.00 0.00 O ATOM 258 NE2 GLN A 18 -3.345 -12.627 -4.050 1.00 0.00 N ATOM 0 H GLN A 18 -1.846 -8.164 -2.459 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.378 -8.859 -1.341 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.304 -9.797 -3.449 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.274 -10.779 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.268 -11.813 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.343 -10.755 -2.229 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.453 -12.216 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.382 -13.301 -4.815 1.00 0.00 H new ATOM 267 N PHE A 19 -1.721 -9.830 0.336 1.00 0.00 N ATOM 268 CA PHE A 19 -1.342 -10.415 1.651 1.00 0.00 C ATOM 269 C PHE A 19 -1.800 -9.369 2.711 1.00 0.00 C ATOM 270 O PHE A 19 -2.497 -9.737 3.640 1.00 0.00 O ATOM 271 CB PHE A 19 0.224 -10.695 1.621 1.00 0.00 C ATOM 272 CG PHE A 19 1.078 -9.752 2.482 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.851 -9.679 3.835 1.00 0.00 C ATOM 274 CD2 PHE A 19 2.077 -8.969 1.932 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.599 -8.851 4.624 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.836 -8.130 2.720 1.00 0.00 C ATOM 277 CZ PHE A 19 2.600 -8.071 4.073 1.00 0.00 C ATOM 0 H PHE A 19 -0.959 -9.451 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.810 -11.370 1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.399 -11.719 1.950 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.568 -10.629 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.073 -10.282 4.280 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.265 -9.016 0.870 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.407 -8.805 5.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.611 -7.523 2.277 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.191 -7.421 4.701 1.00 0.00 H new ATOM 287 N VAL A 20 -1.417 -8.116 2.577 1.00 0.00 N ATOM 288 CA VAL A 20 -1.830 -7.075 3.543 1.00 0.00 C ATOM 289 C VAL A 20 -3.310 -6.666 3.435 1.00 0.00 C ATOM 290 O VAL A 20 -4.095 -6.933 4.321 1.00 0.00 O ATOM 291 CB VAL A 20 -0.918 -5.829 3.325 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.589 -5.286 4.643 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.395 -6.203 2.633 1.00 0.00 C ATOM 0 H VAL A 20 -0.824 -7.778 1.819 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.717 -7.493 4.543 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.449 -5.113 2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.050 -4.411 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.506 -5.000 5.158 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.065 -6.042 5.228 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.003 -5.308 2.499 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.938 -6.922 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.180 -6.645 1.660 1.00 0.00 H new ATOM 303 N CYS A 21 -3.674 -6.023 2.356 1.00 0.00 N ATOM 304 CA CYS A 21 -5.091 -5.590 2.188 1.00 0.00 C ATOM 305 C CYS A 21 -6.180 -6.642 2.446 1.00 0.00 C ATOM 306 O CYS A 21 -7.069 -6.432 3.255 1.00 0.00 O ATOM 307 CB CYS A 21 -5.245 -5.074 0.813 1.00 0.00 C ATOM 308 SG CYS A 21 -6.960 -4.716 0.384 1.00 0.00 S ATOM 0 H CYS A 21 -3.051 -5.780 1.585 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.255 -4.843 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.651 -4.167 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.845 -5.804 0.110 1.00 0.00 H new ATOM 313 N GLY A 22 -6.029 -7.708 1.704 1.00 0.00 N ATOM 314 CA GLY A 22 -6.925 -8.921 1.715 1.00 0.00 C ATOM 315 C GLY A 22 -8.137 -8.910 2.624 1.00 0.00 C ATOM 316 O GLY A 22 -8.242 -9.602 3.616 1.00 0.00 O ATOM 0 H GLY A 22 -5.262 -7.796 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.275 -9.085 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.315 -9.783 1.985 1.00 0.00 H new ATOM 320 N ASP A 23 -9.012 -8.083 2.174 1.00 0.00 N ATOM 321 CA ASP A 23 -10.319 -7.851 2.866 1.00 0.00 C ATOM 322 C ASP A 23 -11.357 -7.080 2.028 1.00 0.00 C ATOM 323 O ASP A 23 -12.538 -7.323 2.176 1.00 0.00 O ATOM 324 CB ASP A 23 -9.976 -7.115 4.191 1.00 0.00 C ATOM 325 CG ASP A 23 -11.184 -6.685 5.025 1.00 0.00 C ATOM 326 OD1 ASP A 23 -12.094 -7.483 5.132 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.129 -5.569 5.521 1.00 0.00 O ATOM 0 H ASP A 23 -8.885 -7.531 1.326 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.810 -8.808 3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.348 -7.767 4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.384 -6.231 3.955 1.00 0.00 H new ATOM 332 N ARG A 24 -10.954 -6.182 1.150 1.00 0.00 N ATOM 333 CA ARG A 24 -11.977 -5.446 0.358 1.00 0.00 C ATOM 334 C ARG A 24 -11.319 -4.993 -0.926 1.00 0.00 C ATOM 335 O ARG A 24 -11.793 -4.091 -1.592 1.00 0.00 O ATOM 336 CB ARG A 24 -12.478 -4.217 1.178 1.00 0.00 C ATOM 337 CG ARG A 24 -11.296 -3.370 1.755 1.00 0.00 C ATOM 338 CD ARG A 24 -10.889 -3.908 3.143 1.00 0.00 C ATOM 339 NE ARG A 24 -9.733 -3.142 3.708 1.00 0.00 N ATOM 340 CZ ARG A 24 -9.198 -3.582 4.811 1.00 0.00 C ATOM 341 NH1 ARG A 24 -8.301 -4.523 4.732 1.00 0.00 N ATOM 342 NH2 ARG A 24 -9.591 -3.053 5.931 1.00 0.00 N ATOM 0 H ARG A 24 -9.983 -5.937 0.957 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.835 -6.081 0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.098 -3.586 0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.109 -4.562 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.444 -3.410 1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.592 -2.324 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.738 -3.843 3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.625 -4.962 3.063 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.377 -2.305 3.246 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.033 -4.897 3.822 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.866 -4.886 5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.297 -2.317 5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.193 -3.374 6.814 1.00 0.00 H new ATOM 356 N GLY A 25 -10.231 -5.644 -1.251 1.00 0.00 N ATOM 357 CA GLY A 25 -9.520 -5.251 -2.493 1.00 0.00 C ATOM 358 C GLY A 25 -8.589 -4.085 -2.146 1.00 0.00 C ATOM 359 O GLY A 25 -8.763 -3.529 -1.086 1.00 0.00 O ATOM 0 H GLY A 25 -9.816 -6.411 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.950 -6.091 -2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.232 -4.956 -3.264 1.00 0.00 H new ATOM 363 N PHE A 26 -7.648 -3.708 -2.982 1.00 0.00 N ATOM 364 CA PHE A 26 -6.707 -2.559 -2.647 1.00 0.00 C ATOM 365 C PHE A 26 -6.269 -1.607 -3.760 1.00 0.00 C ATOM 366 O PHE A 26 -6.046 -1.979 -4.897 1.00 0.00 O ATOM 367 CB PHE A 26 -5.425 -3.115 -2.030 1.00 0.00 C ATOM 368 CG PHE A 26 -5.009 -4.305 -2.856 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.265 -4.137 -3.989 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.390 -5.562 -2.460 1.00 0.00 C ATOM 371 CE1 PHE A 26 -3.902 -5.227 -4.725 1.00 0.00 C ATOM 372 CE2 PHE A 26 -5.034 -6.652 -3.183 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.283 -6.498 -4.329 1.00 0.00 C ATOM 0 H PHE A 26 -7.481 -4.142 -3.890 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.326 -1.955 -1.984 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.641 -2.358 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.593 -3.407 -0.993 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.966 -3.147 -4.300 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.979 -5.684 -1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.314 -5.098 -5.622 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.338 -7.638 -2.862 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.995 -7.360 -4.912 1.00 0.00 H new ATOM 383 N TYR A 27 -6.148 -0.371 -3.369 1.00 0.00 N ATOM 384 CA TYR A 27 -5.724 0.673 -4.324 1.00 0.00 C ATOM 385 C TYR A 27 -4.251 0.435 -4.668 1.00 0.00 C ATOM 386 O TYR A 27 -3.403 0.264 -3.812 1.00 0.00 O ATOM 387 CB TYR A 27 -5.802 2.088 -3.720 1.00 0.00 C ATOM 388 CG TYR A 27 -7.196 2.578 -3.289 1.00 0.00 C ATOM 389 CD1 TYR A 27 -8.043 3.128 -4.230 1.00 0.00 C ATOM 390 CD2 TYR A 27 -7.619 2.509 -1.970 1.00 0.00 C ATOM 391 CE1 TYR A 27 -9.287 3.603 -3.865 1.00 0.00 C ATOM 392 CE2 TYR A 27 -8.870 2.990 -1.608 1.00 0.00 C ATOM 393 CZ TYR A 27 -9.710 3.540 -2.556 1.00 0.00 C ATOM 394 OH TYR A 27 -10.955 4.027 -2.213 1.00 0.00 O ATOM 0 H TYR A 27 -6.327 -0.042 -2.420 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.386 0.613 -5.188 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.145 2.124 -2.851 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.404 2.793 -4.450 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.730 3.187 -5.262 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.972 2.079 -1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.936 4.029 -4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.188 2.934 -0.578 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.100 3.906 -1.251 1.00 0.00 H new ATOM 635 N ILE A 42 1.036 2.141 -4.358 1.00 0.00 N ATOM 636 CA ILE A 42 2.269 1.683 -3.640 1.00 0.00 C ATOM 637 C ILE A 42 3.467 2.050 -4.481 1.00 0.00 C ATOM 638 O ILE A 42 4.185 2.988 -4.238 1.00 0.00 O ATOM 639 CB ILE A 42 2.376 0.128 -3.437 1.00 0.00 C ATOM 640 CG1 ILE A 42 1.178 -0.575 -4.075 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.517 -0.168 -1.951 1.00 0.00 C ATOM 642 CD1 ILE A 42 -0.025 -0.245 -3.230 1.00 0.00 C ATOM 0 HA ILE A 42 2.227 2.159 -2.660 1.00 0.00 H new ATOM 0 HB ILE A 42 3.261 -0.263 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.033 -0.237 -5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.338 -1.652 -4.114 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.592 -1.245 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.415 0.316 -1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.645 0.213 -1.420 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.908 -0.728 -3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.135 -0.603 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.174 0.835 -3.215 1.00 0.00 H new ATOM 654 N VAL A 43 3.586 1.231 -5.486 1.00 0.00 N ATOM 655 CA VAL A 43 4.682 1.312 -6.504 1.00 0.00 C ATOM 656 C VAL A 43 5.957 2.050 -6.084 1.00 0.00 C ATOM 657 O VAL A 43 6.933 1.385 -5.816 1.00 0.00 O ATOM 658 CB VAL A 43 4.122 1.946 -7.811 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.475 0.790 -8.583 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.028 3.002 -7.547 1.00 0.00 C ATOM 0 H VAL A 43 2.933 0.465 -5.655 1.00 0.00 H new ATOM 0 HA VAL A 43 5.002 0.280 -6.645 1.00 0.00 H new ATOM 0 HB VAL A 43 4.931 2.446 -8.343 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.058 1.165 -9.518 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.227 0.031 -8.799 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.679 0.351 -7.981 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.677 3.408 -8.496 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.194 2.538 -7.020 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.439 3.807 -6.938 1.00 0.00 H new ATOM 670 N GLU A 44 5.994 3.350 -6.005 1.00 0.00 N ATOM 671 CA GLU A 44 7.289 3.973 -5.588 1.00 0.00 C ATOM 672 C GLU A 44 7.725 3.408 -4.226 1.00 0.00 C ATOM 673 O GLU A 44 8.888 3.339 -3.895 1.00 0.00 O ATOM 674 CB GLU A 44 7.081 5.482 -5.554 1.00 0.00 C ATOM 675 CG GLU A 44 7.059 5.908 -7.043 1.00 0.00 C ATOM 676 CD GLU A 44 6.503 7.310 -7.285 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.982 7.900 -6.355 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.603 7.729 -8.421 1.00 0.00 O ATOM 0 H GLU A 44 5.223 3.989 -6.200 1.00 0.00 H new ATOM 0 HA GLU A 44 8.090 3.743 -6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.148 5.742 -5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.884 5.981 -5.011 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.074 5.858 -7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.462 5.190 -7.606 1.00 0.00 H new ATOM 685 N GLU A 45 6.757 3.011 -3.466 1.00 0.00 N ATOM 686 CA GLU A 45 7.005 2.435 -2.126 1.00 0.00 C ATOM 687 C GLU A 45 7.459 0.994 -2.192 1.00 0.00 C ATOM 688 O GLU A 45 8.548 0.743 -1.731 1.00 0.00 O ATOM 689 CB GLU A 45 5.731 2.553 -1.344 1.00 0.00 C ATOM 690 CG GLU A 45 5.465 4.050 -1.231 1.00 0.00 C ATOM 691 CD GLU A 45 4.131 4.372 -0.558 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.422 3.431 -0.241 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.898 5.555 -0.395 1.00 0.00 O ATOM 0 H GLU A 45 5.772 3.063 -3.726 1.00 0.00 H new ATOM 0 HA GLU A 45 7.814 2.982 -1.643 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.910 2.045 -1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.830 2.096 -0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.272 4.515 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.479 4.492 -2.227 1.00 0.00 H new ATOM 700 N CYS A 46 6.676 0.092 -2.737 1.00 0.00 N ATOM 701 CA CYS A 46 7.197 -1.325 -2.757 1.00 0.00 C ATOM 702 C CYS A 46 7.974 -1.635 -4.012 1.00 0.00 C ATOM 703 O CYS A 46 8.841 -2.484 -4.011 1.00 0.00 O ATOM 704 CB CYS A 46 6.100 -2.369 -2.711 1.00 0.00 C ATOM 705 SG CYS A 46 6.672 -3.920 -1.980 1.00 0.00 S ATOM 0 H CYS A 46 5.755 0.252 -3.146 1.00 0.00 H new ATOM 0 HA CYS A 46 7.823 -1.375 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.258 -1.985 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.736 -2.557 -3.721 1.00 0.00 H new ATOM 710 N CYS A 47 7.637 -0.943 -5.065 1.00 0.00 N ATOM 711 CA CYS A 47 8.365 -1.206 -6.334 1.00 0.00 C ATOM 712 C CYS A 47 9.699 -0.489 -6.190 1.00 0.00 C ATOM 713 O CYS A 47 10.721 -1.066 -6.499 1.00 0.00 O ATOM 714 CB CYS A 47 7.587 -0.654 -7.561 1.00 0.00 C ATOM 715 SG CYS A 47 7.945 -1.440 -9.151 1.00 0.00 S ATOM 0 H CYS A 47 6.911 -0.228 -5.103 1.00 0.00 H new ATOM 0 HA CYS A 47 8.486 -2.276 -6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.520 -0.752 -7.363 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.798 0.412 -7.650 1.00 0.00 H new ATOM 720 N PHE A 48 9.698 0.750 -5.741 1.00 0.00 N ATOM 721 CA PHE A 48 10.981 1.445 -5.588 1.00 0.00 C ATOM 722 C PHE A 48 11.505 1.335 -4.131 1.00 0.00 C ATOM 723 O PHE A 48 12.650 0.958 -3.993 1.00 0.00 O ATOM 724 CB PHE A 48 10.696 2.853 -6.028 1.00 0.00 C ATOM 725 CG PHE A 48 10.753 3.136 -7.542 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.554 2.145 -8.492 1.00 0.00 C ATOM 727 CD2 PHE A 48 10.984 4.429 -7.970 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.586 2.447 -9.839 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.016 4.731 -9.314 1.00 0.00 C ATOM 730 CZ PHE A 48 10.816 3.742 -10.253 1.00 0.00 C ATOM 0 H PHE A 48 8.869 1.286 -5.483 1.00 0.00 H new ATOM 0 HA PHE A 48 11.783 1.012 -6.186 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.704 3.126 -5.669 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.407 3.514 -5.532 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.372 1.129 -8.175 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.141 5.212 -7.243 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.431 1.667 -10.570 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.198 5.747 -9.633 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.839 3.980 -11.306 1.00 0.00 H new ATOM 740 N ARG A 49 10.775 1.644 -3.080 1.00 0.00 N ATOM 741 CA ARG A 49 11.404 1.487 -1.720 1.00 0.00 C ATOM 742 C ARG A 49 11.147 0.075 -1.128 1.00 0.00 C ATOM 743 O ARG A 49 11.044 -0.908 -1.839 1.00 0.00 O ATOM 744 CB ARG A 49 10.830 2.611 -0.806 1.00 0.00 C ATOM 745 CG ARG A 49 11.090 3.986 -1.480 1.00 0.00 C ATOM 746 CD ARG A 49 10.666 5.110 -0.520 1.00 0.00 C ATOM 747 NE ARG A 49 10.797 6.409 -1.252 1.00 0.00 N ATOM 748 CZ ARG A 49 9.937 7.352 -1.029 1.00 0.00 C ATOM 749 NH1 ARG A 49 8.751 7.234 -1.549 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.329 8.346 -0.299 1.00 0.00 N ATOM 0 H ARG A 49 9.813 1.983 -3.097 1.00 0.00 H new ATOM 0 HA ARG A 49 12.487 1.583 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.761 2.463 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.302 2.577 0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.146 4.086 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.531 4.058 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.639 4.961 -0.187 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.294 5.108 0.371 1.00 0.00 H new ATOM 0 HE ARG A 49 11.555 6.550 -1.919 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.521 6.416 -2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.051 7.959 -1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.279 8.362 0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.688 9.113 -0.095 1.00 0.00 H new ATOM 764 N SER A 50 11.062 0.024 0.173 1.00 0.00 N ATOM 765 CA SER A 50 10.813 -1.252 0.898 1.00 0.00 C ATOM 766 C SER A 50 9.381 -1.019 1.377 1.00 0.00 C ATOM 767 O SER A 50 9.162 -0.117 2.168 1.00 0.00 O ATOM 768 CB SER A 50 11.803 -1.363 2.078 1.00 0.00 C ATOM 769 OG SER A 50 13.022 -0.813 1.578 1.00 0.00 O ATOM 0 H SER A 50 11.158 0.838 0.780 1.00 0.00 H new ATOM 0 HA SER A 50 10.939 -2.168 0.321 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.447 -0.811 2.948 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.934 -2.399 2.390 1.00 0.00 H new ATOM 0 HG SER A 50 13.707 -0.847 2.278 1.00 0.00 H new ATOM 775 N CYS A 51 8.425 -1.782 0.922 1.00 0.00 N ATOM 776 CA CYS A 51 7.045 -1.518 1.407 1.00 0.00 C ATOM 777 C CYS A 51 6.749 -2.072 2.791 1.00 0.00 C ATOM 778 O CYS A 51 6.151 -3.117 2.955 1.00 0.00 O ATOM 779 CB CYS A 51 6.028 -2.087 0.405 1.00 0.00 C ATOM 780 SG CYS A 51 5.981 -3.833 -0.086 1.00 0.00 S ATOM 0 H CYS A 51 8.533 -2.550 0.259 1.00 0.00 H new ATOM 0 HA CYS A 51 6.960 -0.434 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.040 -1.853 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.147 -1.512 -0.514 1.00 0.00 H new ATOM 785 N ASP A 52 7.193 -1.341 3.773 1.00 0.00 N ATOM 786 CA ASP A 52 6.955 -1.768 5.181 1.00 0.00 C ATOM 787 C ASP A 52 5.446 -1.996 5.343 1.00 0.00 C ATOM 788 O ASP A 52 4.635 -1.156 4.982 1.00 0.00 O ATOM 789 CB ASP A 52 7.461 -0.658 6.130 1.00 0.00 C ATOM 790 CG ASP A 52 8.986 -0.480 6.008 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.563 -0.950 5.037 1.00 0.00 O ATOM 792 OD2 ASP A 52 9.517 0.133 6.912 1.00 0.00 O ATOM 0 H ASP A 52 7.709 -0.468 3.664 1.00 0.00 H new ATOM 0 HA ASP A 52 7.488 -2.688 5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.962 0.282 5.895 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.202 -0.908 7.159 1.00 0.00 H new ATOM 797 N LEU A 53 5.115 -3.143 5.871 1.00 0.00 N ATOM 798 CA LEU A 53 3.695 -3.514 6.088 1.00 0.00 C ATOM 799 C LEU A 53 3.088 -2.391 6.951 1.00 0.00 C ATOM 800 O LEU A 53 3.267 -2.345 8.150 1.00 0.00 O ATOM 801 CB LEU A 53 3.667 -4.909 6.797 1.00 0.00 C ATOM 802 CG LEU A 53 2.329 -5.651 6.500 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.259 -7.042 7.131 1.00 0.00 C ATOM 804 CD2 LEU A 53 1.135 -4.886 6.990 1.00 0.00 C ATOM 0 H LEU A 53 5.787 -3.851 6.166 1.00 0.00 H new ATOM 0 HA LEU A 53 3.117 -3.607 5.169 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.507 -5.513 6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.785 -4.778 7.873 1.00 0.00 H new ATOM 0 HG LEU A 53 2.309 -5.740 5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.303 -7.505 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.070 -7.659 6.744 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.354 -6.956 8.213 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.227 -5.443 6.760 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.211 -4.744 8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.099 -3.914 6.498 1.00 0.00 H new ATOM 816 N ALA A 54 2.409 -1.518 6.256 1.00 0.00 N ATOM 817 CA ALA A 54 1.704 -0.315 6.831 1.00 0.00 C ATOM 818 C ALA A 54 1.082 0.390 5.621 1.00 0.00 C ATOM 819 O ALA A 54 -0.100 0.681 5.546 1.00 0.00 O ATOM 820 CB ALA A 54 2.722 0.613 7.528 1.00 0.00 C ATOM 0 H ALA A 54 2.305 -1.591 5.244 1.00 0.00 H new ATOM 0 HA ALA A 54 0.957 -0.588 7.576 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.203 1.479 7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.217 0.070 8.333 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.465 0.946 6.804 1.00 0.00 H new ATOM 826 N LEU A 55 1.965 0.637 4.681 1.00 0.00 N ATOM 827 CA LEU A 55 1.645 1.289 3.415 1.00 0.00 C ATOM 828 C LEU A 55 0.655 0.335 2.752 1.00 0.00 C ATOM 829 O LEU A 55 -0.498 0.645 2.521 1.00 0.00 O ATOM 830 CB LEU A 55 2.976 1.400 2.745 1.00 0.00 C ATOM 831 CG LEU A 55 3.848 2.493 3.394 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.243 2.449 2.738 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.216 3.891 3.134 1.00 0.00 C ATOM 0 H LEU A 55 2.950 0.388 4.769 1.00 0.00 H new ATOM 0 HA LEU A 55 1.187 2.278 3.430 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.492 0.442 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.834 1.626 1.688 1.00 0.00 H new ATOM 0 HG LEU A 55 3.919 2.323 4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.878 3.215 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.690 1.468 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.148 2.632 1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.835 4.661 3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.154 4.068 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.215 3.924 3.565 1.00 0.00 H new ATOM 845 N LEU A 56 1.140 -0.836 2.450 1.00 0.00 N ATOM 846 CA LEU A 56 0.267 -1.849 1.816 1.00 0.00 C ATOM 847 C LEU A 56 -1.074 -1.896 2.526 1.00 0.00 C ATOM 848 O LEU A 56 -2.090 -1.980 1.860 1.00 0.00 O ATOM 849 CB LEU A 56 0.839 -3.233 1.934 1.00 0.00 C ATOM 850 CG LEU A 56 2.186 -3.498 1.228 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.481 -2.486 0.136 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.340 -3.610 2.245 1.00 0.00 C ATOM 0 H LEU A 56 2.102 -1.131 2.616 1.00 0.00 H new ATOM 0 HA LEU A 56 0.173 -1.561 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.962 -3.460 2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.106 -3.937 1.540 1.00 0.00 H new ATOM 0 HG LEU A 56 2.098 -4.462 0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.440 -2.720 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.695 -2.525 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.521 -1.486 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.274 -3.797 1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.421 -2.680 2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.141 -4.433 2.932 1.00 0.00 H new ATOM 864 N GLU A 57 -1.022 -1.840 3.837 1.00 0.00 N ATOM 865 CA GLU A 57 -2.277 -1.891 4.619 1.00 0.00 C ATOM 866 C GLU A 57 -3.221 -0.755 4.121 1.00 0.00 C ATOM 867 O GLU A 57 -4.316 -0.982 3.634 1.00 0.00 O ATOM 868 CB GLU A 57 -2.040 -1.643 6.121 1.00 0.00 C ATOM 869 CG GLU A 57 -0.948 -2.538 6.711 1.00 0.00 C ATOM 870 CD GLU A 57 -0.877 -2.378 8.243 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.909 -2.101 8.835 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.227 -2.546 8.729 1.00 0.00 O ATOM 0 H GLU A 57 -0.166 -1.762 4.387 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.703 -2.885 4.483 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.767 -0.599 6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.971 -1.811 6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.149 -3.579 6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.015 -2.283 6.269 1.00 0.00 H new ATOM 879 N THR A 58 -2.725 0.461 4.268 1.00 0.00 N ATOM 880 CA THR A 58 -3.513 1.660 3.842 1.00 0.00 C ATOM 881 C THR A 58 -3.884 1.544 2.379 1.00 0.00 C ATOM 882 O THR A 58 -4.850 2.165 1.975 1.00 0.00 O ATOM 883 CB THR A 58 -2.694 3.013 4.081 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.399 4.095 3.469 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.337 3.068 3.428 1.00 0.00 C ATOM 0 H THR A 58 -1.808 0.667 4.665 1.00 0.00 H new ATOM 0 HA THR A 58 -4.418 1.696 4.449 1.00 0.00 H new ATOM 0 HB THR A 58 -2.582 3.069 5.164 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.905 4.929 3.612 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.865 4.025 3.650 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.716 2.259 3.811 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.448 2.960 2.349 1.00 0.00 H new ATOM 893 N TYR A 59 -3.167 0.793 1.582 1.00 0.00 N ATOM 894 CA TYR A 59 -3.634 0.749 0.163 1.00 0.00 C ATOM 895 C TYR A 59 -4.963 0.010 0.064 1.00 0.00 C ATOM 896 O TYR A 59 -5.710 0.236 -0.864 1.00 0.00 O ATOM 897 CB TYR A 59 -2.552 0.091 -0.675 1.00 0.00 C ATOM 898 CG TYR A 59 -1.553 1.220 -0.975 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.881 2.232 -1.860 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.324 1.253 -0.371 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.995 3.251 -2.130 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.563 2.266 -0.638 1.00 0.00 C ATOM 903 CZ TYR A 59 0.244 3.276 -1.520 1.00 0.00 C ATOM 904 OH TYR A 59 1.145 4.282 -1.805 1.00 0.00 O ATOM 0 H TYR A 59 -2.340 0.247 1.824 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.807 1.757 -0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.075 -0.727 -0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.962 -0.329 -1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.846 2.222 -2.346 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.050 0.473 0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.270 4.034 -2.821 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.526 2.272 -0.149 1.00 0.00 H new ATOM 0 HH TYR A 59 1.480 4.667 -0.969 1.00 0.00 H new ATOM 914 N CYS A 60 -5.265 -0.846 0.998 1.00 0.00 N ATOM 915 CA CYS A 60 -6.568 -1.577 0.921 1.00 0.00 C ATOM 916 C CYS A 60 -7.754 -0.605 0.705 1.00 0.00 C ATOM 917 O CYS A 60 -7.823 0.471 1.272 1.00 0.00 O ATOM 918 CB CYS A 60 -6.712 -2.366 2.202 1.00 0.00 C ATOM 919 SG CYS A 60 -7.720 -3.856 2.044 1.00 0.00 S ATOM 0 H CYS A 60 -4.679 -1.072 1.802 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.579 -2.249 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.720 -2.648 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.151 -1.723 2.964 1.00 0.00 H new ATOM 924 N ALA A 61 -8.667 -1.030 -0.124 1.00 0.00 N ATOM 925 CA ALA A 61 -9.893 -0.257 -0.496 1.00 0.00 C ATOM 926 C ALA A 61 -10.961 -0.183 0.593 1.00 0.00 C ATOM 927 O ALA A 61 -12.143 -0.311 0.343 1.00 0.00 O ATOM 928 CB ALA A 61 -10.482 -0.898 -1.771 1.00 0.00 C ATOM 0 H ALA A 61 -8.609 -1.937 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.587 0.777 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.380 -0.356 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.747 -0.852 -2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.736 -1.939 -1.571 1.00 0.00 H new