USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 446 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= -1.52 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.806 USER MOD Single : A 19 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.28) USER MOD Single : A 20 ASN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.547) USER MOD Single : A 33 THR OG1 : rot -73:sc= 0.395 USER MOD Single : A 36 ASN : amide:sc= -0.0488 K(o=-0.049,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0.00309 USER MOD Single : A 50 ASN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 59 ASN : amide:sc= -0.155 K(o=-0.16,f=-2.3!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 3.336 -7.464 -0.437 1.00 0.00 N ATOM 67 CA ASP A 8 4.236 -6.685 -1.281 1.00 0.00 C ATOM 68 C ASP A 8 4.828 -5.512 -0.506 1.00 0.00 C ATOM 69 O ASP A 8 4.107 -4.607 -0.084 1.00 0.00 O ATOM 70 CB ASP A 8 3.495 -6.174 -2.518 1.00 0.00 C ATOM 71 CG ASP A 8 3.345 -7.241 -3.584 1.00 0.00 C ATOM 72 OD1 ASP A 8 4.375 -7.810 -4.005 1.00 0.00 O ATOM 73 OD2 ASP A 8 2.198 -7.508 -3.998 1.00 0.00 O ATOM 0 HA ASP A 8 5.051 -7.335 -1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.508 -5.816 -2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.033 -5.322 -2.934 1.00 0.00 H new ATOM 78 N TYR A 9 6.143 -5.535 -0.322 1.00 0.00 N ATOM 79 CA TYR A 9 6.831 -4.475 0.405 1.00 0.00 C ATOM 80 C TYR A 9 7.208 -3.329 -0.529 1.00 0.00 C ATOM 81 O TYR A 9 7.683 -3.552 -1.644 1.00 0.00 O ATOM 82 CB TYR A 9 8.085 -5.026 1.086 1.00 0.00 C ATOM 83 CG TYR A 9 7.840 -5.531 2.489 1.00 0.00 C ATOM 84 CD1 TYR A 9 6.708 -6.278 2.792 1.00 0.00 C ATOM 85 CD2 TYR A 9 8.741 -5.263 3.513 1.00 0.00 C ATOM 86 CE1 TYR A 9 6.479 -6.741 4.073 1.00 0.00 C ATOM 87 CE2 TYR A 9 8.521 -5.723 4.797 1.00 0.00 C ATOM 88 CZ TYR A 9 7.389 -6.461 5.072 1.00 0.00 C ATOM 89 OH TYR A 9 7.166 -6.922 6.349 1.00 0.00 O ATOM 0 H TYR A 9 6.754 -6.276 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 9 6.151 -4.091 1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.489 -5.838 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.844 -4.244 1.118 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.995 -6.500 2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.628 -4.685 3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.593 -7.319 4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.231 -5.506 5.581 1.00 0.00 H new ATOM 0 HH TYR A 9 7.901 -6.639 6.932 1.00 0.00 H new ATOM 99 N CYS A 10 6.993 -2.103 -0.067 1.00 0.00 N ATOM 100 CA CYS A 10 7.310 -0.920 -0.860 1.00 0.00 C ATOM 101 C CYS A 10 8.051 0.115 -0.021 1.00 0.00 C ATOM 102 O CYS A 10 7.573 0.533 1.034 1.00 0.00 O ATOM 103 CB CYS A 10 6.031 -0.308 -1.434 1.00 0.00 C ATOM 104 SG CYS A 10 5.041 -1.456 -2.419 1.00 0.00 S ATOM 0 H CYS A 10 6.600 -1.901 0.853 1.00 0.00 H new ATOM 0 HA CYS A 10 7.958 -1.226 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.421 0.069 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.297 0.549 -2.053 1.00 0.00 H new ATOM 0 HG CYS A 10 3.980 -0.847 -2.859 1.00 0.00 H new ATOM 110 N LYS A 11 9.223 0.525 -0.495 1.00 0.00 N ATOM 111 CA LYS A 11 10.032 1.511 0.211 1.00 0.00 C ATOM 112 C LYS A 11 9.595 2.928 -0.145 1.00 0.00 C ATOM 113 O LYS A 11 9.459 3.271 -1.319 1.00 0.00 O ATOM 114 CB LYS A 11 11.513 1.323 -0.128 1.00 0.00 C ATOM 115 CG LYS A 11 12.424 2.332 0.548 1.00 0.00 C ATOM 116 CD LYS A 11 13.837 2.267 -0.008 1.00 0.00 C ATOM 117 CE LYS A 11 14.761 3.244 0.702 1.00 0.00 C ATOM 118 NZ LYS A 11 16.037 3.441 -0.040 1.00 0.00 N ATOM 0 H LYS A 11 9.634 0.189 -1.366 1.00 0.00 H new ATOM 0 HA LYS A 11 9.889 1.363 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.819 0.318 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.642 1.396 -1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.023 3.336 0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.445 2.143 1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.225 1.254 0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.820 2.490 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.256 4.203 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.977 2.876 1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.639 4.114 0.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.532 2.530 -0.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.833 3.817 -0.988 1.00 0.00 H new ATOM 132 N VAL A 12 9.378 3.750 0.878 1.00 0.00 N ATOM 133 CA VAL A 12 8.959 5.131 0.673 1.00 0.00 C ATOM 134 C VAL A 12 10.156 6.034 0.397 1.00 0.00 C ATOM 135 O VAL A 12 10.972 6.287 1.284 1.00 0.00 O ATOM 136 CB VAL A 12 8.193 5.672 1.895 1.00 0.00 C ATOM 137 CG1 VAL A 12 7.846 7.140 1.701 1.00 0.00 C ATOM 138 CG2 VAL A 12 6.939 4.848 2.145 1.00 0.00 C ATOM 0 H VAL A 12 9.486 3.483 1.856 1.00 0.00 H new ATOM 0 HA VAL A 12 8.297 5.135 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 12 8.836 5.588 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.305 7.505 2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.762 7.717 1.575 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.222 7.252 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.410 5.244 3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.290 4.898 1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.217 3.811 2.332 1.00 0.00 H new ATOM 148 N ILE A 13 10.255 6.516 -0.837 1.00 0.00 N ATOM 149 CA ILE A 13 11.352 7.392 -1.229 1.00 0.00 C ATOM 150 C ILE A 13 10.958 8.859 -1.096 1.00 0.00 C ATOM 151 O ILE A 13 11.791 9.710 -0.784 1.00 0.00 O ATOM 152 CB ILE A 13 11.799 7.120 -2.677 1.00 0.00 C ATOM 153 CG1 ILE A 13 10.599 7.184 -3.625 1.00 0.00 C ATOM 154 CG2 ILE A 13 12.486 5.767 -2.775 1.00 0.00 C ATOM 155 CD1 ILE A 13 9.853 5.874 -3.744 1.00 0.00 C ATOM 0 H ILE A 13 9.589 6.315 -1.583 1.00 0.00 H new ATOM 0 HA ILE A 13 12.182 7.179 -0.556 1.00 0.00 H new ATOM 0 HB ILE A 13 12.513 7.890 -2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.911 7.954 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.943 7.488 -4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.796 5.590 -3.805 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.361 5.756 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.794 4.984 -2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.016 5.993 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.526 5.105 -4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.479 5.578 -2.764 1.00 0.00 H new ATOM 167 N PHE A 14 9.683 9.147 -1.334 1.00 0.00 N ATOM 168 CA PHE A 14 9.178 10.512 -1.241 1.00 0.00 C ATOM 169 C PHE A 14 8.274 10.675 -0.022 1.00 0.00 C ATOM 170 O PHE A 14 7.340 9.903 0.198 1.00 0.00 O ATOM 171 CB PHE A 14 8.411 10.883 -2.512 1.00 0.00 C ATOM 172 CG PHE A 14 9.285 10.997 -3.728 1.00 0.00 C ATOM 173 CD1 PHE A 14 10.324 11.913 -3.766 1.00 0.00 C ATOM 174 CD2 PHE A 14 9.067 10.190 -4.832 1.00 0.00 C ATOM 175 CE1 PHE A 14 11.131 12.021 -4.883 1.00 0.00 C ATOM 176 CE2 PHE A 14 9.871 10.293 -5.952 1.00 0.00 C ATOM 177 CZ PHE A 14 10.903 11.210 -5.978 1.00 0.00 C ATOM 0 H PHE A 14 8.981 8.454 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 14 10.031 11.182 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.643 10.132 -2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.898 11.831 -2.353 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.505 12.550 -2.913 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.260 9.472 -4.818 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.938 12.738 -4.900 1.00 0.00 H new ATOM 0 HE2 PHE A 14 9.692 9.657 -6.806 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.531 11.293 -6.853 1.00 0.00 H new ATOM 187 N PRO A 15 8.558 11.704 0.791 1.00 0.00 N ATOM 188 CA PRO A 15 7.783 11.993 2.001 1.00 0.00 C ATOM 189 C PRO A 15 6.381 12.503 1.685 1.00 0.00 C ATOM 190 O PRO A 15 6.213 13.440 0.904 1.00 0.00 O ATOM 191 CB PRO A 15 8.604 13.083 2.696 1.00 0.00 C ATOM 192 CG PRO A 15 9.364 13.742 1.597 1.00 0.00 C ATOM 193 CD PRO A 15 9.656 12.664 0.590 1.00 0.00 C ATOM 0 HA PRO A 15 7.630 11.101 2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.960 13.794 3.214 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.275 12.658 3.442 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.782 14.547 1.149 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.286 14.186 1.972 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.666 13.056 -0.427 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.629 12.204 0.764 1.00 0.00 H new ATOM 201 N TYR A 16 5.379 11.881 2.295 1.00 0.00 N ATOM 202 CA TYR A 16 3.991 12.271 2.076 1.00 0.00 C ATOM 203 C TYR A 16 3.257 12.441 3.403 1.00 0.00 C ATOM 204 O TYR A 16 3.415 11.634 4.319 1.00 0.00 O ATOM 205 CB TYR A 16 3.276 11.228 1.215 1.00 0.00 C ATOM 206 CG TYR A 16 1.771 11.372 1.214 1.00 0.00 C ATOM 207 CD1 TYR A 16 0.993 10.746 2.180 1.00 0.00 C ATOM 208 CD2 TYR A 16 1.128 12.136 0.248 1.00 0.00 C ATOM 209 CE1 TYR A 16 -0.383 10.875 2.182 1.00 0.00 C ATOM 210 CE2 TYR A 16 -0.247 12.271 0.243 1.00 0.00 C ATOM 211 CZ TYR A 16 -0.998 11.638 1.212 1.00 0.00 C ATOM 212 OH TYR A 16 -2.368 11.770 1.211 1.00 0.00 O ATOM 0 H TYR A 16 5.501 11.105 2.945 1.00 0.00 H new ATOM 0 HA TYR A 16 3.987 13.228 1.554 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.640 11.303 0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.537 10.232 1.574 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.471 10.149 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.713 12.633 -0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.973 10.381 2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.731 12.869 -0.515 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.641 12.341 0.463 1.00 0.00 H new ATOM 222 N GLU A 17 2.454 13.496 3.497 1.00 0.00 N ATOM 223 CA GLU A 17 1.696 13.772 4.711 1.00 0.00 C ATOM 224 C GLU A 17 0.200 13.590 4.471 1.00 0.00 C ATOM 225 O GLU A 17 -0.423 14.367 3.748 1.00 0.00 O ATOM 226 CB GLU A 17 1.975 15.195 5.201 1.00 0.00 C ATOM 227 CG GLU A 17 3.199 15.301 6.095 1.00 0.00 C ATOM 228 CD GLU A 17 3.778 16.702 6.127 1.00 0.00 C ATOM 229 OE1 GLU A 17 3.029 17.646 6.457 1.00 0.00 O ATOM 230 OE2 GLU A 17 4.979 16.856 5.823 1.00 0.00 O ATOM 0 H GLU A 17 2.312 14.173 2.747 1.00 0.00 H new ATOM 0 HA GLU A 17 2.013 13.063 5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.108 15.848 4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.104 15.560 5.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.932 14.999 7.108 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.961 14.605 5.745 1.00 0.00 H new ATOM 237 N ALA A 18 -0.370 12.558 5.084 1.00 0.00 N ATOM 238 CA ALA A 18 -1.792 12.273 4.939 1.00 0.00 C ATOM 239 C ALA A 18 -2.636 13.480 5.334 1.00 0.00 C ATOM 240 O ALA A 18 -2.673 13.868 6.501 1.00 0.00 O ATOM 241 CB ALA A 18 -2.176 11.062 5.776 1.00 0.00 C ATOM 0 H ALA A 18 0.132 11.905 5.686 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.988 12.052 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.241 10.861 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.604 10.195 5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.959 11.261 6.825 1.00 0.00 H new ATOM 247 N GLN A 19 -3.311 14.071 4.353 1.00 0.00 N ATOM 248 CA GLN A 19 -4.154 15.235 4.599 1.00 0.00 C ATOM 249 C GLN A 19 -5.247 14.912 5.613 1.00 0.00 C ATOM 250 O GLN A 19 -5.524 15.703 6.513 1.00 0.00 O ATOM 251 CB GLN A 19 -4.782 15.722 3.292 1.00 0.00 C ATOM 252 CG GLN A 19 -5.575 14.649 2.562 1.00 0.00 C ATOM 253 CD GLN A 19 -6.191 15.156 1.273 1.00 0.00 C ATOM 254 OE1 GLN A 19 -5.995 14.572 0.206 1.00 0.00 O ATOM 255 NE2 GLN A 19 -6.943 16.247 1.364 1.00 0.00 N ATOM 0 H GLN A 19 -3.290 13.763 3.381 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.526 16.026 5.009 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.439 16.565 3.506 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.994 16.090 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.921 13.806 2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.364 14.277 3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.079 16.699 2.268 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.385 16.633 0.530 1.00 0.00 H new ATOM 264 N ASN A 20 -5.863 13.745 5.459 1.00 0.00 N ATOM 265 CA ASN A 20 -6.927 13.318 6.361 1.00 0.00 C ATOM 266 C ASN A 20 -6.688 11.891 6.847 1.00 0.00 C ATOM 267 O ASN A 20 -5.773 11.211 6.381 1.00 0.00 O ATOM 268 CB ASN A 20 -8.285 13.409 5.662 1.00 0.00 C ATOM 269 CG ASN A 20 -8.836 14.822 5.653 1.00 0.00 C ATOM 270 OD1 ASN A 20 -8.228 15.690 4.852 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -9.798 15.129 6.358 1.00 0.00 N flip ATOM 0 H ASN A 20 -5.644 13.078 4.719 1.00 0.00 H new ATOM 0 HA ASN A 20 -6.925 13.983 7.225 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.187 13.053 4.636 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.993 12.749 6.162 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.234 14.429 6.958 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.159 16.083 6.341 1.00 0.00 H new ATOM 278 N ASP A 21 -7.516 11.445 7.784 1.00 0.00 N ATOM 279 CA ASP A 21 -7.397 10.099 8.332 1.00 0.00 C ATOM 280 C ASP A 21 -7.230 9.071 7.218 1.00 0.00 C ATOM 281 O ASP A 21 -6.228 8.358 7.162 1.00 0.00 O ATOM 282 CB ASP A 21 -8.625 9.758 9.177 1.00 0.00 C ATOM 283 CG ASP A 21 -9.925 10.008 8.437 1.00 0.00 C ATOM 284 OD1 ASP A 21 -10.430 11.148 8.494 1.00 0.00 O ATOM 285 OD2 ASP A 21 -10.437 9.063 7.801 1.00 0.00 O ATOM 0 H ASP A 21 -8.277 11.996 8.180 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.510 10.069 8.965 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.577 8.711 9.477 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.610 10.352 10.091 1.00 0.00 H new ATOM 290 N ASP A 22 -8.218 9.000 6.333 1.00 0.00 N ATOM 291 CA ASP A 22 -8.181 8.059 5.219 1.00 0.00 C ATOM 292 C ASP A 22 -6.759 7.899 4.690 1.00 0.00 C ATOM 293 O ASP A 22 -6.254 6.783 4.570 1.00 0.00 O ATOM 294 CB ASP A 22 -9.106 8.530 4.095 1.00 0.00 C ATOM 295 CG ASP A 22 -9.092 10.036 3.926 1.00 0.00 C ATOM 296 OD1 ASP A 22 -9.460 10.744 4.886 1.00 0.00 O ATOM 297 OD2 ASP A 22 -8.713 10.507 2.833 1.00 0.00 O ATOM 0 H ASP A 22 -9.055 9.583 6.365 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.526 7.091 5.582 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.804 8.060 3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.124 8.200 4.304 1.00 0.00 H new ATOM 302 N GLU A 23 -6.120 9.021 4.375 1.00 0.00 N ATOM 303 CA GLU A 23 -4.757 9.004 3.857 1.00 0.00 C ATOM 304 C GLU A 23 -3.775 8.530 4.925 1.00 0.00 C ATOM 305 O GLU A 23 -3.975 8.767 6.117 1.00 0.00 O ATOM 306 CB GLU A 23 -4.357 10.396 3.364 1.00 0.00 C ATOM 307 CG GLU A 23 -5.213 10.903 2.215 1.00 0.00 C ATOM 308 CD GLU A 23 -6.424 11.682 2.689 1.00 0.00 C ATOM 309 OE1 GLU A 23 -6.778 11.563 3.880 1.00 0.00 O ATOM 310 OE2 GLU A 23 -7.018 12.412 1.867 1.00 0.00 O ATOM 0 H GLU A 23 -6.524 9.953 4.469 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.723 8.306 3.020 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.424 11.099 4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.314 10.375 3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.607 11.538 1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.543 10.057 1.612 1.00 0.00 H new ATOM 317 N LEU A 24 -2.716 7.858 4.490 1.00 0.00 N ATOM 318 CA LEU A 24 -1.702 7.349 5.407 1.00 0.00 C ATOM 319 C LEU A 24 -0.458 8.232 5.389 1.00 0.00 C ATOM 320 O LEU A 24 -0.128 8.837 4.368 1.00 0.00 O ATOM 321 CB LEU A 24 -1.327 5.912 5.038 1.00 0.00 C ATOM 322 CG LEU A 24 -0.109 5.331 5.757 1.00 0.00 C ATOM 323 CD1 LEU A 24 -0.515 4.737 7.098 1.00 0.00 C ATOM 324 CD2 LEU A 24 0.571 4.281 4.891 1.00 0.00 C ATOM 0 H LEU A 24 -2.536 7.652 3.507 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.119 7.362 6.414 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.184 5.270 5.241 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.145 5.870 3.964 1.00 0.00 H new ATOM 0 HG LEU A 24 0.601 6.138 5.939 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.364 4.328 7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.957 5.514 7.722 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.244 3.942 6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.436 3.879 5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.131 3.475 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.896 4.736 3.956 1.00 0.00 H new ATOM 336 N THR A 25 0.230 8.300 6.524 1.00 0.00 N ATOM 337 CA THR A 25 1.438 9.107 6.639 1.00 0.00 C ATOM 338 C THR A 25 2.686 8.265 6.402 1.00 0.00 C ATOM 339 O THR A 25 2.911 7.266 7.086 1.00 0.00 O ATOM 340 CB THR A 25 1.537 9.776 8.023 1.00 0.00 C ATOM 341 OG1 THR A 25 0.304 10.430 8.341 1.00 0.00 O ATOM 342 CG2 THR A 25 2.676 10.784 8.056 1.00 0.00 C ATOM 0 H THR A 25 -0.029 7.805 7.378 1.00 0.00 H new ATOM 0 HA THR A 25 1.376 9.881 5.874 1.00 0.00 H new ATOM 0 HB THR A 25 1.737 9.001 8.763 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.375 10.851 9.223 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.727 11.244 9.043 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.617 10.277 7.843 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.502 11.555 7.305 1.00 0.00 H new ATOM 350 N ILE A 26 3.496 8.676 5.432 1.00 0.00 N ATOM 351 CA ILE A 26 4.724 7.960 5.108 1.00 0.00 C ATOM 352 C ILE A 26 5.918 8.907 5.065 1.00 0.00 C ATOM 353 O ILE A 26 5.852 9.980 4.466 1.00 0.00 O ATOM 354 CB ILE A 26 4.611 7.233 3.755 1.00 0.00 C ATOM 355 CG1 ILE A 26 4.290 8.231 2.641 1.00 0.00 C ATOM 356 CG2 ILE A 26 3.547 6.148 3.824 1.00 0.00 C ATOM 357 CD1 ILE A 26 4.197 7.597 1.270 1.00 0.00 C ATOM 0 H ILE A 26 3.324 9.501 4.857 1.00 0.00 H new ATOM 0 HA ILE A 26 4.877 7.223 5.896 1.00 0.00 H new ATOM 0 HB ILE A 26 5.568 6.762 3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.346 8.726 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.059 9.004 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.479 5.643 2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.814 5.425 4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.584 6.598 4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.967 8.363 0.530 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.148 7.126 1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.409 6.844 1.270 1.00 0.00 H new ATOM 369 N LYS A 27 7.010 8.502 5.704 1.00 0.00 N ATOM 370 CA LYS A 27 8.222 9.312 5.737 1.00 0.00 C ATOM 371 C LYS A 27 9.311 8.698 4.864 1.00 0.00 C ATOM 372 O LYS A 27 9.148 7.599 4.334 1.00 0.00 O ATOM 373 CB LYS A 27 8.727 9.453 7.175 1.00 0.00 C ATOM 374 CG LYS A 27 7.904 10.414 8.017 1.00 0.00 C ATOM 375 CD LYS A 27 6.558 9.816 8.390 1.00 0.00 C ATOM 376 CE LYS A 27 5.901 10.587 9.524 1.00 0.00 C ATOM 377 NZ LYS A 27 5.519 11.965 9.109 1.00 0.00 N ATOM 0 H LYS A 27 7.081 7.617 6.206 1.00 0.00 H new ATOM 0 HA LYS A 27 7.979 10.299 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.724 8.472 7.650 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.762 9.794 7.156 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.454 10.668 8.923 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.751 11.342 7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.903 9.820 7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.690 8.775 8.685 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.014 10.051 9.862 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.584 10.639 10.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.808 12.341 9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.360 12.577 9.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.122 11.941 8.148 1.00 0.00 H new ATOM 391 N GLU A 28 10.422 9.414 4.719 1.00 0.00 N ATOM 392 CA GLU A 28 11.537 8.938 3.909 1.00 0.00 C ATOM 393 C GLU A 28 12.336 7.874 4.657 1.00 0.00 C ATOM 394 O GLU A 28 12.918 8.143 5.707 1.00 0.00 O ATOM 395 CB GLU A 28 12.452 10.103 3.525 1.00 0.00 C ATOM 396 CG GLU A 28 11.978 10.872 2.304 1.00 0.00 C ATOM 397 CD GLU A 28 12.737 12.169 2.100 1.00 0.00 C ATOM 398 OE1 GLU A 28 13.174 12.764 3.107 1.00 0.00 O ATOM 399 OE2 GLU A 28 12.893 12.589 0.935 1.00 0.00 O ATOM 0 H GLU A 28 10.574 10.325 5.152 1.00 0.00 H new ATOM 0 HA GLU A 28 11.130 8.492 3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.527 10.789 4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.455 9.719 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.091 10.246 1.419 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.915 11.090 2.407 1.00 0.00 H new ATOM 406 N GLY A 29 12.360 6.664 4.106 1.00 0.00 N ATOM 407 CA GLY A 29 13.089 5.578 4.734 1.00 0.00 C ATOM 408 C GLY A 29 12.186 4.659 5.533 1.00 0.00 C ATOM 409 O GLY A 29 12.546 4.222 6.627 1.00 0.00 O ATOM 0 H GLY A 29 11.888 6.417 3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.604 4.999 3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.855 5.991 5.391 1.00 0.00 H new ATOM 413 N ASP A 30 11.011 4.367 4.988 1.00 0.00 N ATOM 414 CA ASP A 30 10.053 3.495 5.659 1.00 0.00 C ATOM 415 C ASP A 30 9.292 2.644 4.647 1.00 0.00 C ATOM 416 O ASP A 30 8.708 3.167 3.697 1.00 0.00 O ATOM 417 CB ASP A 30 9.071 4.323 6.489 1.00 0.00 C ATOM 418 CG ASP A 30 9.750 5.047 7.635 1.00 0.00 C ATOM 419 OD1 ASP A 30 10.716 5.793 7.375 1.00 0.00 O ATOM 420 OD2 ASP A 30 9.314 4.867 8.792 1.00 0.00 O ATOM 0 H ASP A 30 10.698 4.721 4.084 1.00 0.00 H new ATOM 0 HA ASP A 30 10.607 2.831 6.323 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.578 5.051 5.844 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.294 3.670 6.885 1.00 0.00 H new ATOM 425 N ILE A 31 9.303 1.332 4.857 1.00 0.00 N ATOM 426 CA ILE A 31 8.614 0.410 3.963 1.00 0.00 C ATOM 427 C ILE A 31 7.181 0.164 4.425 1.00 0.00 C ATOM 428 O ILE A 31 6.928 -0.043 5.612 1.00 0.00 O ATOM 429 CB ILE A 31 9.350 -0.939 3.868 1.00 0.00 C ATOM 430 CG1 ILE A 31 10.768 -0.734 3.332 1.00 0.00 C ATOM 431 CG2 ILE A 31 8.577 -1.904 2.982 1.00 0.00 C ATOM 432 CD1 ILE A 31 11.780 -0.409 4.407 1.00 0.00 C ATOM 0 H ILE A 31 9.781 0.884 5.638 1.00 0.00 H new ATOM 0 HA ILE A 31 8.601 0.877 2.978 1.00 0.00 H new ATOM 0 HB ILE A 31 9.418 -1.370 4.867 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.084 -1.636 2.808 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.757 0.073 2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.111 -2.853 2.925 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.585 -2.070 3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.480 -1.482 1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.763 -0.277 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.488 0.510 4.915 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.820 -1.225 5.128 1.00 0.00 H new ATOM 444 N VAL A 32 6.248 0.185 3.479 1.00 0.00 N ATOM 445 CA VAL A 32 4.841 -0.040 3.788 1.00 0.00 C ATOM 446 C VAL A 32 4.340 -1.335 3.160 1.00 0.00 C ATOM 447 O VAL A 32 4.470 -1.545 1.953 1.00 0.00 O ATOM 448 CB VAL A 32 3.965 1.129 3.297 1.00 0.00 C ATOM 449 CG1 VAL A 32 2.506 0.888 3.653 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.455 2.444 3.882 1.00 0.00 C ATOM 0 H VAL A 32 6.441 0.356 2.492 1.00 0.00 H new ATOM 0 HA VAL A 32 4.763 -0.113 4.873 1.00 0.00 H new ATOM 0 HB VAL A 32 4.044 1.189 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.902 1.723 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.164 -0.033 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.405 0.801 4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.825 3.258 3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.407 2.399 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.485 2.619 3.571 1.00 0.00 H new ATOM 460 N THR A 33 3.765 -2.204 3.986 1.00 0.00 N ATOM 461 CA THR A 33 3.245 -3.480 3.513 1.00 0.00 C ATOM 462 C THR A 33 1.973 -3.285 2.695 1.00 0.00 C ATOM 463 O THR A 33 0.926 -2.924 3.233 1.00 0.00 O ATOM 464 CB THR A 33 2.947 -4.435 4.684 1.00 0.00 C ATOM 465 OG1 THR A 33 4.146 -4.691 5.424 1.00 0.00 O ATOM 466 CG2 THR A 33 2.367 -5.747 4.179 1.00 0.00 C ATOM 0 H THR A 33 3.648 -2.046 4.987 1.00 0.00 H new ATOM 0 HA THR A 33 4.016 -3.921 2.882 1.00 0.00 H new ATOM 0 HB THR A 33 2.213 -3.959 5.334 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.732 -5.280 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.165 -6.405 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.439 -5.552 3.641 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.081 -6.226 3.509 1.00 0.00 H new ATOM 474 N LEU A 34 2.070 -3.528 1.392 1.00 0.00 N ATOM 475 CA LEU A 34 0.926 -3.380 0.499 1.00 0.00 C ATOM 476 C LEU A 34 -0.218 -4.294 0.924 1.00 0.00 C ATOM 477 O LEU A 34 -0.136 -5.515 0.782 1.00 0.00 O ATOM 478 CB LEU A 34 1.336 -3.692 -0.941 1.00 0.00 C ATOM 479 CG LEU A 34 0.565 -2.949 -2.034 1.00 0.00 C ATOM 480 CD1 LEU A 34 0.832 -1.454 -1.953 1.00 0.00 C ATOM 481 CD2 LEU A 34 0.938 -3.485 -3.408 1.00 0.00 C ATOM 0 H LEU A 34 2.929 -3.828 0.931 1.00 0.00 H new ATOM 0 HA LEU A 34 0.581 -2.348 0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.396 -3.465 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.220 -4.763 -1.107 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.501 -3.116 -1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.275 -0.942 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.514 -1.080 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.898 -1.267 -2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.380 -2.945 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.007 -3.349 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.695 -4.546 -3.463 1.00 0.00 H new ATOM 493 N ILE A 35 -1.285 -3.696 1.443 1.00 0.00 N ATOM 494 CA ILE A 35 -2.447 -4.457 1.885 1.00 0.00 C ATOM 495 C ILE A 35 -3.293 -4.907 0.699 1.00 0.00 C ATOM 496 O ILE A 35 -3.461 -6.102 0.462 1.00 0.00 O ATOM 497 CB ILE A 35 -3.326 -3.634 2.846 1.00 0.00 C ATOM 498 CG1 ILE A 35 -2.541 -3.274 4.109 1.00 0.00 C ATOM 499 CG2 ILE A 35 -4.587 -4.407 3.202 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.220 -4.467 4.982 1.00 0.00 C ATOM 0 H ILE A 35 -1.369 -2.687 1.568 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.069 -5.333 2.412 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.618 -2.710 2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.611 -2.784 3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.115 -2.553 4.690 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.198 -3.813 3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.153 -4.617 2.295 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.314 -5.345 3.685 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.663 -4.137 5.859 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.147 -4.945 5.300 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.619 -5.180 4.417 1.00 0.00 H new ATOM 512 N ASN A 36 -3.822 -3.940 -0.044 1.00 0.00 N ATOM 513 CA ASN A 36 -4.650 -4.237 -1.207 1.00 0.00 C ATOM 514 C ASN A 36 -4.353 -3.268 -2.348 1.00 0.00 C ATOM 515 O ASN A 36 -4.073 -2.091 -2.120 1.00 0.00 O ATOM 516 CB ASN A 36 -6.132 -4.167 -0.836 1.00 0.00 C ATOM 517 CG ASN A 36 -6.612 -5.421 -0.131 1.00 0.00 C ATOM 518 OD1 ASN A 36 -6.167 -6.527 -0.437 1.00 0.00 O ATOM 519 ND2 ASN A 36 -7.525 -5.253 0.819 1.00 0.00 N ATOM 0 H ASN A 36 -3.692 -2.945 0.139 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.414 -5.247 -1.541 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.302 -3.304 -0.192 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.723 -4.012 -1.739 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.886 -6.060 1.328 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.865 -4.317 1.039 1.00 0.00 H new ATOM 526 N LYS A 37 -4.417 -3.771 -3.576 1.00 0.00 N ATOM 527 CA LYS A 37 -4.158 -2.951 -4.753 1.00 0.00 C ATOM 528 C LYS A 37 -5.282 -1.944 -4.974 1.00 0.00 C ATOM 529 O LYS A 37 -6.359 -2.064 -4.389 1.00 0.00 O ATOM 530 CB LYS A 37 -4.001 -3.835 -5.992 1.00 0.00 C ATOM 531 CG LYS A 37 -2.743 -4.686 -5.977 1.00 0.00 C ATOM 532 CD LYS A 37 -2.299 -5.051 -7.383 1.00 0.00 C ATOM 533 CE LYS A 37 -0.807 -5.337 -7.440 1.00 0.00 C ATOM 534 NZ LYS A 37 -0.470 -6.651 -6.827 1.00 0.00 N ATOM 0 H LYS A 37 -4.646 -4.743 -3.782 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.231 -2.403 -4.585 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.870 -4.488 -6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.991 -3.203 -6.880 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.943 -4.145 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.925 -5.596 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.852 -5.926 -7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.540 -4.236 -8.065 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.474 -5.325 -8.478 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.266 -4.545 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.556 -6.809 -6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.764 -6.654 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.966 -7.409 -7.337 1.00 0.00 H new ATOM 548 N ASP A 38 -5.026 -0.954 -5.821 1.00 0.00 N ATOM 549 CA ASP A 38 -6.018 0.073 -6.121 1.00 0.00 C ATOM 550 C ASP A 38 -6.794 -0.275 -7.387 1.00 0.00 C ATOM 551 O ASP A 38 -6.363 -1.112 -8.181 1.00 0.00 O ATOM 552 CB ASP A 38 -5.341 1.435 -6.280 1.00 0.00 C ATOM 553 CG ASP A 38 -6.309 2.513 -6.727 1.00 0.00 C ATOM 554 OD1 ASP A 38 -7.378 2.651 -6.095 1.00 0.00 O ATOM 555 OD2 ASP A 38 -5.997 3.220 -7.708 1.00 0.00 O ATOM 0 H ASP A 38 -4.140 -0.840 -6.313 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.720 0.120 -5.288 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.890 1.726 -5.332 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.532 1.353 -7.006 1.00 0.00 H new ATOM 560 N CYS A 39 -7.940 0.372 -7.569 1.00 0.00 N ATOM 561 CA CYS A 39 -8.777 0.131 -8.738 1.00 0.00 C ATOM 562 C CYS A 39 -7.966 0.257 -10.024 1.00 0.00 C ATOM 563 O CYS A 39 -6.870 0.818 -10.025 1.00 0.00 O ATOM 564 CB CYS A 39 -9.950 1.111 -8.763 1.00 0.00 C ATOM 565 SG CYS A 39 -11.024 1.015 -7.311 1.00 0.00 S ATOM 0 H CYS A 39 -8.310 1.068 -6.921 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.164 -0.886 -8.672 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.560 2.125 -8.847 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.547 0.924 -9.656 1.00 0.00 H new ATOM 0 HG CYS A 39 -11.985 1.883 -7.424 1.00 0.00 H new ATOM 571 N ILE A 40 -8.510 -0.271 -11.115 1.00 0.00 N ATOM 572 CA ILE A 40 -7.837 -0.217 -12.407 1.00 0.00 C ATOM 573 C ILE A 40 -7.017 1.061 -12.547 1.00 0.00 C ATOM 574 O ILE A 40 -5.991 1.081 -13.226 1.00 0.00 O ATOM 575 CB ILE A 40 -8.843 -0.299 -13.570 1.00 0.00 C ATOM 576 CG1 ILE A 40 -9.746 -1.523 -13.407 1.00 0.00 C ATOM 577 CG2 ILE A 40 -8.109 -0.350 -14.902 1.00 0.00 C ATOM 578 CD1 ILE A 40 -11.006 -1.242 -12.617 1.00 0.00 C ATOM 0 H ILE A 40 -9.415 -0.741 -11.130 1.00 0.00 H new ATOM 0 HA ILE A 40 -7.172 -1.079 -12.452 1.00 0.00 H new ATOM 0 HB ILE A 40 -9.467 0.594 -13.554 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.021 -1.896 -14.394 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.185 -2.315 -12.911 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.833 -0.408 -15.715 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.504 0.549 -15.019 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.463 -1.228 -14.928 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -11.599 -2.154 -12.541 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -10.740 -0.898 -11.618 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -11.588 -0.472 -13.123 1.00 0.00 H new ATOM 590 N ASP A 41 -7.477 2.126 -11.899 1.00 0.00 N ATOM 591 CA ASP A 41 -6.785 3.408 -11.948 1.00 0.00 C ATOM 592 C ASP A 41 -5.461 3.342 -11.192 1.00 0.00 C ATOM 593 O ASP A 41 -5.424 2.983 -10.015 1.00 0.00 O ATOM 594 CB ASP A 41 -7.667 4.511 -11.361 1.00 0.00 C ATOM 595 CG ASP A 41 -8.940 4.720 -12.157 1.00 0.00 C ATOM 596 OD1 ASP A 41 -8.909 4.513 -13.388 1.00 0.00 O ATOM 597 OD2 ASP A 41 -9.966 5.092 -11.550 1.00 0.00 O ATOM 0 H ASP A 41 -8.326 2.126 -11.334 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.575 3.639 -12.992 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.923 4.258 -10.332 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.104 5.444 -11.330 1.00 0.00 H new ATOM 602 N VAL A 42 -4.376 3.689 -11.877 1.00 0.00 N ATOM 603 CA VAL A 42 -3.051 3.668 -11.271 1.00 0.00 C ATOM 604 C VAL A 42 -2.725 5.005 -10.615 1.00 0.00 C ATOM 605 O VAL A 42 -3.182 6.056 -11.063 1.00 0.00 O ATOM 606 CB VAL A 42 -1.963 3.340 -12.310 1.00 0.00 C ATOM 607 CG1 VAL A 42 -0.616 3.144 -11.631 1.00 0.00 C ATOM 608 CG2 VAL A 42 -2.348 2.108 -13.114 1.00 0.00 C ATOM 0 H VAL A 42 -4.389 3.988 -12.852 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.064 2.887 -10.511 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.877 4.182 -12.997 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.140 2.913 -12.382 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.338 4.057 -11.105 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.684 2.321 -10.919 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.568 1.891 -13.843 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.464 1.257 -12.443 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.289 2.292 -13.633 1.00 0.00 H new ATOM 618 N GLY A 43 -1.931 4.959 -9.549 1.00 0.00 N ATOM 619 CA GLY A 43 -1.558 6.173 -8.849 1.00 0.00 C ATOM 620 C GLY A 43 -1.947 6.141 -7.384 1.00 0.00 C ATOM 621 O GLY A 43 -1.488 6.967 -6.595 1.00 0.00 O ATOM 0 H GLY A 43 -1.540 4.102 -9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.481 6.321 -8.933 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.035 7.027 -9.330 1.00 0.00 H new ATOM 625 N TRP A 44 -2.796 5.187 -7.021 1.00 0.00 N ATOM 626 CA TRP A 44 -3.249 5.052 -5.641 1.00 0.00 C ATOM 627 C TRP A 44 -3.017 3.635 -5.128 1.00 0.00 C ATOM 628 O TRP A 44 -3.039 2.675 -5.898 1.00 0.00 O ATOM 629 CB TRP A 44 -4.732 5.411 -5.531 1.00 0.00 C ATOM 630 CG TRP A 44 -5.057 6.768 -6.078 1.00 0.00 C ATOM 631 CD1 TRP A 44 -5.595 7.051 -7.301 1.00 0.00 C ATOM 632 CD2 TRP A 44 -4.862 8.025 -5.422 1.00 0.00 C ATOM 633 NE1 TRP A 44 -5.746 8.410 -7.444 1.00 0.00 N ATOM 634 CE2 TRP A 44 -5.305 9.029 -6.305 1.00 0.00 C ATOM 635 CE3 TRP A 44 -4.359 8.401 -4.173 1.00 0.00 C ATOM 636 CZ2 TRP A 44 -5.258 10.382 -5.978 1.00 0.00 C ATOM 637 CZ3 TRP A 44 -4.313 9.744 -3.851 1.00 0.00 C ATOM 638 CH2 TRP A 44 -4.761 10.721 -4.749 1.00 0.00 C ATOM 0 H TRP A 44 -3.185 4.496 -7.662 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.670 5.741 -5.026 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -5.320 4.663 -6.062 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.032 5.368 -4.484 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.862 6.316 -8.046 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.125 8.881 -8.266 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.013 7.655 -3.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.602 11.137 -6.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.925 10.046 -2.890 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.713 11.762 -4.466 1.00 0.00 H new ATOM 649 N TRP A 45 -2.794 3.512 -3.825 1.00 0.00 N ATOM 650 CA TRP A 45 -2.557 2.210 -3.210 1.00 0.00 C ATOM 651 C TRP A 45 -2.795 2.268 -1.705 1.00 0.00 C ATOM 652 O TRP A 45 -2.690 3.330 -1.092 1.00 0.00 O ATOM 653 CB TRP A 45 -1.130 1.740 -3.496 1.00 0.00 C ATOM 654 CG TRP A 45 -0.986 1.052 -4.819 1.00 0.00 C ATOM 655 CD1 TRP A 45 -1.977 0.458 -5.547 1.00 0.00 C ATOM 656 CD2 TRP A 45 0.221 0.886 -5.571 1.00 0.00 C ATOM 657 NE1 TRP A 45 -1.459 -0.067 -6.706 1.00 0.00 N ATOM 658 CE2 TRP A 45 -0.113 0.183 -6.745 1.00 0.00 C ATOM 659 CE3 TRP A 45 1.551 1.265 -5.368 1.00 0.00 C ATOM 660 CZ2 TRP A 45 0.836 -0.149 -7.709 1.00 0.00 C ATOM 661 CZ3 TRP A 45 2.491 0.934 -6.326 1.00 0.00 C ATOM 662 CH2 TRP A 45 2.130 0.234 -7.484 1.00 0.00 C ATOM 0 H TRP A 45 -2.772 4.297 -3.174 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.260 1.498 -3.643 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.459 2.599 -3.466 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.813 1.061 -2.705 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.015 0.408 -5.255 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -1.991 -0.563 -7.422 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.839 1.806 -4.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.560 -0.690 -8.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.522 1.220 -6.179 1.00 0.00 H new ATOM 0 HH2 TRP A 45 2.888 -0.008 -8.214 1.00 0.00 H new ATOM 673 N GLU A 46 -3.115 1.120 -1.116 1.00 0.00 N ATOM 674 CA GLU A 46 -3.368 1.043 0.318 1.00 0.00 C ATOM 675 C GLU A 46 -2.327 0.166 1.008 1.00 0.00 C ATOM 676 O GLU A 46 -1.896 -0.850 0.463 1.00 0.00 O ATOM 677 CB GLU A 46 -4.771 0.491 0.582 1.00 0.00 C ATOM 678 CG GLU A 46 -5.402 1.019 1.859 1.00 0.00 C ATOM 679 CD GLU A 46 -6.836 0.558 2.036 1.00 0.00 C ATOM 680 OE1 GLU A 46 -7.658 0.817 1.133 1.00 0.00 O ATOM 681 OE2 GLU A 46 -7.135 -0.064 3.077 1.00 0.00 O ATOM 0 H GLU A 46 -3.205 0.232 -1.609 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.298 2.051 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.415 0.740 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.721 -0.597 0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.811 0.691 2.714 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.373 2.109 1.850 1.00 0.00 H new ATOM 688 N GLY A 47 -1.926 0.567 2.210 1.00 0.00 N ATOM 689 CA GLY A 47 -0.938 -0.191 2.955 1.00 0.00 C ATOM 690 C GLY A 47 -1.090 -0.028 4.454 1.00 0.00 C ATOM 691 O GLY A 47 -1.892 0.783 4.917 1.00 0.00 O ATOM 0 H GLY A 47 -2.268 1.404 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.025 -1.246 2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.061 0.129 2.657 1.00 0.00 H new ATOM 695 N GLU A 48 -0.320 -0.800 5.213 1.00 0.00 N ATOM 696 CA GLU A 48 -0.375 -0.738 6.669 1.00 0.00 C ATOM 697 C GLU A 48 0.954 -0.259 7.244 1.00 0.00 C ATOM 698 O GLU A 48 2.014 -0.796 6.919 1.00 0.00 O ATOM 699 CB GLU A 48 -0.729 -2.109 7.248 1.00 0.00 C ATOM 700 CG GLU A 48 -1.507 -2.038 8.551 1.00 0.00 C ATOM 701 CD GLU A 48 -2.151 -3.361 8.919 1.00 0.00 C ATOM 702 OE1 GLU A 48 -3.180 -3.710 8.304 1.00 0.00 O ATOM 703 OE2 GLU A 48 -1.627 -4.046 9.821 1.00 0.00 O ATOM 0 H GLU A 48 0.349 -1.476 4.844 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.150 -0.024 6.947 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.315 -2.663 6.515 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.189 -2.672 7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.837 -1.729 9.353 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.279 -1.273 8.468 1.00 0.00 H new ATOM 710 N LEU A 49 0.891 0.755 8.101 1.00 0.00 N ATOM 711 CA LEU A 49 2.090 1.308 8.722 1.00 0.00 C ATOM 712 C LEU A 49 1.810 1.737 10.158 1.00 0.00 C ATOM 713 O LEU A 49 1.058 2.680 10.400 1.00 0.00 O ATOM 714 CB LEU A 49 2.604 2.500 7.912 1.00 0.00 C ATOM 715 CG LEU A 49 4.077 2.860 8.109 1.00 0.00 C ATOM 716 CD1 LEU A 49 4.972 1.819 7.456 1.00 0.00 C ATOM 717 CD2 LEU A 49 4.367 4.244 7.548 1.00 0.00 C ATOM 0 H LEU A 49 0.023 1.211 8.381 1.00 0.00 H new ATOM 0 HA LEU A 49 2.854 0.531 8.737 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.439 2.293 6.855 1.00 0.00 H new ATOM 0 HB3 LEU A 49 2.001 3.372 8.164 1.00 0.00 H new ATOM 0 HG LEU A 49 4.289 2.872 9.178 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.017 2.092 7.606 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.783 0.844 7.905 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.759 1.774 6.388 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.420 4.484 7.697 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.138 4.260 6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.751 4.982 8.062 1.00 0.00 H new ATOM 729 N ASN A 50 2.422 1.039 11.109 1.00 0.00 N ATOM 730 CA ASN A 50 2.240 1.349 12.522 1.00 0.00 C ATOM 731 C ASN A 50 0.778 1.197 12.929 1.00 0.00 C ATOM 732 O ASN A 50 0.216 2.061 13.600 1.00 0.00 O ATOM 733 CB ASN A 50 2.718 2.771 12.820 1.00 0.00 C ATOM 734 CG ASN A 50 4.218 2.845 13.031 1.00 0.00 C ATOM 735 OD1 ASN A 50 4.964 2.977 11.940 1.00 0.00 O flip ATOM 736 ND2 ASN A 50 4.701 2.783 14.162 1.00 0.00 N flip ATOM 0 H ASN A 50 3.048 0.255 10.927 1.00 0.00 H new ATOM 0 HA ASN A 50 2.835 0.644 13.102 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.437 3.426 11.995 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.210 3.143 13.710 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.090 2.682 14.973 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.712 2.833 14.288 1.00 0.00 H new ATOM 743 N GLY A 51 0.166 0.090 12.517 1.00 0.00 N ATOM 744 CA GLY A 51 -1.225 -0.156 12.848 1.00 0.00 C ATOM 745 C GLY A 51 -2.153 0.896 12.271 1.00 0.00 C ATOM 746 O GLY A 51 -3.105 1.319 12.927 1.00 0.00 O ATOM 0 H GLY A 51 0.609 -0.640 11.960 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.516 -1.138 12.474 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.338 -0.181 13.932 1.00 0.00 H new ATOM 750 N ARG A 52 -1.874 1.319 11.043 1.00 0.00 N ATOM 751 CA ARG A 52 -2.689 2.330 10.380 1.00 0.00 C ATOM 752 C ARG A 52 -3.034 1.902 8.957 1.00 0.00 C ATOM 753 O ARG A 52 -2.170 1.445 8.209 1.00 0.00 O ATOM 754 CB ARG A 52 -1.955 3.672 10.357 1.00 0.00 C ATOM 755 CG ARG A 52 -1.587 4.189 11.738 1.00 0.00 C ATOM 756 CD ARG A 52 -2.691 5.059 12.320 1.00 0.00 C ATOM 757 NE ARG A 52 -2.301 5.659 13.593 1.00 0.00 N ATOM 758 CZ ARG A 52 -2.424 5.044 14.764 1.00 0.00 C ATOM 759 NH1 ARG A 52 -2.924 3.817 14.822 1.00 0.00 N ATOM 760 NH2 ARG A 52 -2.047 5.655 15.879 1.00 0.00 N ATOM 0 H ARG A 52 -1.090 0.978 10.487 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.616 2.440 10.943 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.047 3.570 9.763 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.582 4.411 9.857 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -1.396 3.347 12.404 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.663 4.764 11.678 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.944 5.847 11.610 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.589 4.458 12.463 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.913 6.602 13.582 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.215 3.344 13.966 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.018 3.346 15.722 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -1.662 6.599 15.838 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.142 5.181 16.777 1.00 0.00 H new ATOM 774 N ARG A 53 -4.302 2.055 8.590 1.00 0.00 N ATOM 775 CA ARG A 53 -4.762 1.683 7.257 1.00 0.00 C ATOM 776 C ARG A 53 -5.239 2.909 6.485 1.00 0.00 C ATOM 777 O ARG A 53 -6.275 3.491 6.803 1.00 0.00 O ATOM 778 CB ARG A 53 -5.891 0.655 7.352 1.00 0.00 C ATOM 779 CG ARG A 53 -5.404 -0.783 7.404 1.00 0.00 C ATOM 780 CD ARG A 53 -6.531 -1.741 7.756 1.00 0.00 C ATOM 781 NE ARG A 53 -7.095 -1.462 9.074 1.00 0.00 N ATOM 782 CZ ARG A 53 -8.083 -0.600 9.283 1.00 0.00 C ATOM 783 NH1 ARG A 53 -8.614 0.064 8.265 1.00 0.00 N ATOM 784 NH2 ARG A 53 -8.543 -0.400 10.511 1.00 0.00 N ATOM 0 H ARG A 53 -5.029 2.434 9.197 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.922 1.241 6.720 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.484 0.861 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.553 0.775 6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.978 -1.059 6.439 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.606 -0.872 8.141 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -7.316 -1.669 7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.158 -2.765 7.731 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.709 -1.957 9.878 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.263 -0.087 7.319 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.373 0.726 8.428 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.138 -0.909 11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.302 0.263 10.670 1.00 0.00 H new ATOM 798 N GLY A 54 -4.475 3.296 5.468 1.00 0.00 N ATOM 799 CA GLY A 54 -4.835 4.451 4.667 1.00 0.00 C ATOM 800 C GLY A 54 -4.283 4.374 3.257 1.00 0.00 C ATOM 801 O GLY A 54 -3.378 3.587 2.979 1.00 0.00 O ATOM 0 H GLY A 54 -3.613 2.830 5.185 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.921 4.536 4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.464 5.355 5.150 1.00 0.00 H new ATOM 805 N VAL A 55 -4.830 5.192 2.363 1.00 0.00 N ATOM 806 CA VAL A 55 -4.387 5.213 0.974 1.00 0.00 C ATOM 807 C VAL A 55 -3.193 6.143 0.792 1.00 0.00 C ATOM 808 O VAL A 55 -2.964 7.043 1.601 1.00 0.00 O ATOM 809 CB VAL A 55 -5.519 5.659 0.031 1.00 0.00 C ATOM 810 CG1 VAL A 55 -6.700 4.705 0.125 1.00 0.00 C ATOM 811 CG2 VAL A 55 -5.948 7.083 0.349 1.00 0.00 C ATOM 0 H VAL A 55 -5.581 5.849 2.576 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.093 4.195 0.720 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.145 5.637 -0.992 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.490 5.037 -0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.381 3.702 -0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.077 4.692 1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.749 7.381 -0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.304 7.135 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.099 7.755 0.225 1.00 0.00 H new ATOM 821 N PHE A 56 -2.433 5.920 -0.275 1.00 0.00 N ATOM 822 CA PHE A 56 -1.261 6.738 -0.564 1.00 0.00 C ATOM 823 C PHE A 56 -0.899 6.666 -2.045 1.00 0.00 C ATOM 824 O PHE A 56 -1.133 5.663 -2.719 1.00 0.00 O ATOM 825 CB PHE A 56 -0.073 6.282 0.285 1.00 0.00 C ATOM 826 CG PHE A 56 0.354 4.869 0.009 1.00 0.00 C ATOM 827 CD1 PHE A 56 1.037 4.552 -1.154 1.00 0.00 C ATOM 828 CD2 PHE A 56 0.072 3.856 0.913 1.00 0.00 C ATOM 829 CE1 PHE A 56 1.432 3.253 -1.411 1.00 0.00 C ATOM 830 CE2 PHE A 56 0.465 2.555 0.661 1.00 0.00 C ATOM 831 CZ PHE A 56 1.145 2.253 -0.503 1.00 0.00 C ATOM 0 H PHE A 56 -2.608 5.179 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.501 7.772 -0.316 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.770 6.949 0.105 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.333 6.375 1.339 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.263 5.330 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.461 4.086 1.824 1.00 0.00 H new ATOM 0 HE1 PHE A 56 1.965 3.020 -2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.241 1.775 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.452 1.237 -0.702 1.00 0.00 H new ATOM 841 N PRO A 57 -0.316 7.757 -2.564 1.00 0.00 N ATOM 842 CA PRO A 57 0.091 7.843 -3.970 1.00 0.00 C ATOM 843 C PRO A 57 1.276 6.938 -4.287 1.00 0.00 C ATOM 844 O PRO A 57 2.348 7.072 -3.697 1.00 0.00 O ATOM 845 CB PRO A 57 0.482 9.314 -4.136 1.00 0.00 C ATOM 846 CG PRO A 57 0.867 9.760 -2.767 1.00 0.00 C ATOM 847 CD PRO A 57 -0.007 8.989 -1.818 1.00 0.00 C ATOM 0 HA PRO A 57 -0.702 7.519 -4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.309 9.427 -4.837 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.348 9.903 -4.525 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.921 9.562 -2.574 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.718 10.833 -2.650 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.508 8.774 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.911 9.543 -1.564 1.00 0.00 H new ATOM 855 N ASP A 58 1.076 6.016 -5.223 1.00 0.00 N ATOM 856 CA ASP A 58 2.129 5.089 -5.620 1.00 0.00 C ATOM 857 C ASP A 58 3.381 5.843 -6.058 1.00 0.00 C ATOM 858 O ASP A 58 4.499 5.362 -5.887 1.00 0.00 O ATOM 859 CB ASP A 58 1.641 4.185 -6.753 1.00 0.00 C ATOM 860 CG ASP A 58 1.933 4.764 -8.123 1.00 0.00 C ATOM 861 OD1 ASP A 58 1.603 5.947 -8.350 1.00 0.00 O ATOM 862 OD2 ASP A 58 2.493 4.035 -8.968 1.00 0.00 O ATOM 0 H ASP A 58 0.194 5.891 -5.721 1.00 0.00 H new ATOM 0 HA ASP A 58 2.381 4.473 -4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.118 3.209 -6.665 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.568 4.026 -6.650 1.00 0.00 H new ATOM 867 N ASN A 59 3.183 7.029 -6.625 1.00 0.00 N ATOM 868 CA ASN A 59 4.295 7.850 -7.090 1.00 0.00 C ATOM 869 C ASN A 59 5.245 8.179 -5.941 1.00 0.00 C ATOM 870 O ASN A 59 6.438 8.395 -6.151 1.00 0.00 O ATOM 871 CB ASN A 59 3.774 9.142 -7.722 1.00 0.00 C ATOM 872 CG ASN A 59 3.506 8.991 -9.207 1.00 0.00 C ATOM 873 OD1 ASN A 59 4.004 8.066 -9.849 1.00 0.00 O ATOM 874 ND2 ASN A 59 2.714 9.903 -9.760 1.00 0.00 N ATOM 0 H ASN A 59 2.263 7.443 -6.773 1.00 0.00 H new ATOM 0 HA ASN A 59 4.844 7.283 -7.841 1.00 0.00 H new ATOM 0 HB2 ASN A 59 2.856 9.445 -7.219 1.00 0.00 H new ATOM 0 HB3 ASN A 59 4.501 9.939 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.497 9.854 -10.755 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.323 10.653 -9.189 1.00 0.00 H new ATOM 881 N PHE A 60 4.706 8.215 -4.727 1.00 0.00 N ATOM 882 CA PHE A 60 5.504 8.518 -3.545 1.00 0.00 C ATOM 883 C PHE A 60 6.205 7.266 -3.027 1.00 0.00 C ATOM 884 O PHE A 60 6.996 7.329 -2.086 1.00 0.00 O ATOM 885 CB PHE A 60 4.621 9.114 -2.447 1.00 0.00 C ATOM 886 CG PHE A 60 4.323 10.573 -2.642 1.00 0.00 C ATOM 887 CD1 PHE A 60 3.485 10.992 -3.662 1.00 0.00 C ATOM 888 CD2 PHE A 60 4.882 11.526 -1.805 1.00 0.00 C ATOM 889 CE1 PHE A 60 3.210 12.334 -3.845 1.00 0.00 C ATOM 890 CE2 PHE A 60 4.610 12.870 -1.982 1.00 0.00 C ATOM 891 CZ PHE A 60 3.772 13.274 -3.003 1.00 0.00 C ATOM 0 H PHE A 60 3.720 8.038 -4.536 1.00 0.00 H new ATOM 0 HA PHE A 60 6.263 9.248 -3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.682 8.562 -2.408 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.112 8.977 -1.483 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.041 10.261 -4.322 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.538 11.215 -1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 60 2.556 12.648 -4.646 1.00 0.00 H new ATOM 0 HE2 PHE A 60 5.052 13.603 -1.323 1.00 0.00 H new ATOM 0 HZ PHE A 60 3.557 14.323 -3.143 1.00 0.00 H new ATOM 901 N VAL A 61 5.908 6.129 -3.648 1.00 0.00 N ATOM 902 CA VAL A 61 6.510 4.862 -3.250 1.00 0.00 C ATOM 903 C VAL A 61 6.953 4.058 -4.468 1.00 0.00 C ATOM 904 O VAL A 61 6.702 4.448 -5.608 1.00 0.00 O ATOM 905 CB VAL A 61 5.531 4.013 -2.417 1.00 0.00 C ATOM 906 CG1 VAL A 61 5.025 4.803 -1.220 1.00 0.00 C ATOM 907 CG2 VAL A 61 4.373 3.535 -3.279 1.00 0.00 C ATOM 0 H VAL A 61 5.255 6.059 -4.428 1.00 0.00 H new ATOM 0 HA VAL A 61 7.381 5.103 -2.640 1.00 0.00 H new ATOM 0 HB VAL A 61 6.062 3.137 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.335 4.187 -0.643 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.868 5.090 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.509 5.699 -1.567 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.692 2.937 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.840 4.396 -3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.756 2.929 -4.100 1.00 0.00 H new ATOM 917 N LYS A 62 7.613 2.932 -4.218 1.00 0.00 N ATOM 918 CA LYS A 62 8.090 2.071 -5.293 1.00 0.00 C ATOM 919 C LYS A 62 7.974 0.600 -4.904 1.00 0.00 C ATOM 920 O LYS A 62 8.080 0.248 -3.728 1.00 0.00 O ATOM 921 CB LYS A 62 9.544 2.405 -5.636 1.00 0.00 C ATOM 922 CG LYS A 62 9.687 3.509 -6.669 1.00 0.00 C ATOM 923 CD LYS A 62 11.141 3.904 -6.866 1.00 0.00 C ATOM 924 CE LYS A 62 11.300 4.890 -8.013 1.00 0.00 C ATOM 925 NZ LYS A 62 10.813 6.249 -7.648 1.00 0.00 N ATOM 0 H LYS A 62 7.830 2.595 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 62 7.467 2.248 -6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.064 2.701 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 62 10.037 1.506 -6.007 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.268 3.176 -7.619 1.00 0.00 H new ATOM 0 HG3 LYS A 62 9.112 4.380 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.526 4.347 -5.948 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.737 3.014 -7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 62 12.350 4.946 -8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 62 10.750 4.528 -8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 10.939 6.891 -8.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.805 6.201 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 11.355 6.605 -6.835 1.00 0.00 H new ATOM 939 N LEU A 63 7.758 -0.254 -5.898 1.00 0.00 N ATOM 940 CA LEU A 63 7.629 -1.688 -5.659 1.00 0.00 C ATOM 941 C LEU A 63 8.995 -2.366 -5.664 1.00 0.00 C ATOM 942 O LEU A 63 9.671 -2.417 -6.693 1.00 0.00 O ATOM 943 CB LEU A 63 6.729 -2.323 -6.721 1.00 0.00 C ATOM 944 CG LEU A 63 5.240 -2.397 -6.381 1.00 0.00 C ATOM 945 CD1 LEU A 63 4.996 -3.409 -5.271 1.00 0.00 C ATOM 946 CD2 LEU A 63 4.715 -1.026 -5.980 1.00 0.00 C ATOM 0 H LEU A 63 7.668 0.021 -6.876 1.00 0.00 H new ATOM 0 HA LEU A 63 7.177 -1.828 -4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.842 -1.761 -7.648 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.088 -3.334 -6.915 1.00 0.00 H new ATOM 0 HG LEU A 63 4.700 -2.725 -7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.931 -3.448 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.334 -4.393 -5.595 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.548 -3.111 -4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.654 -1.098 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.260 -0.669 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.855 -0.327 -6.805 1.00 0.00 H new ATOM 958 N LEU A 64 9.396 -2.886 -4.509 1.00 0.00 N ATOM 959 CA LEU A 64 10.681 -3.564 -4.380 1.00 0.00 C ATOM 960 C LEU A 64 10.653 -4.922 -5.074 1.00 0.00 C ATOM 961 O LEU A 64 9.632 -5.610 -5.074 1.00 0.00 O ATOM 962 CB LEU A 64 11.041 -3.740 -2.904 1.00 0.00 C ATOM 963 CG LEU A 64 11.100 -2.460 -2.070 1.00 0.00 C ATOM 964 CD1 LEU A 64 11.294 -2.790 -0.598 1.00 0.00 C ATOM 965 CD2 LEU A 64 12.216 -1.551 -2.566 1.00 0.00 C ATOM 0 H LEU A 64 8.850 -2.851 -3.648 1.00 0.00 H new ATOM 0 HA LEU A 64 11.439 -2.947 -4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 64 10.312 -4.412 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 64 12.011 -4.234 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 64 10.152 -1.933 -2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 64 11.334 -1.867 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 64 10.461 -3.401 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 64 12.226 -3.339 -0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 64 12.243 -0.645 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 64 13.171 -2.070 -2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 64 12.034 -1.286 -3.608 1.00 0.00 H new