USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 461 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 16 TYR OH : rot 180:sc= 1.18 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -71:sc= 0.974 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0216 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -157:sc= -0.455 (180deg=-1.37) USER MOD Single : A 36 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.072) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 MET CE :methyl -119:sc=-0.00321 (180deg=-0.0089) USER MOD Single : A 47 THR OG1 : rot 180:sc= -2.13 USER MOD Single : A 48 ASN : amide:sc= -0.256 K(o=-0.26,f=-13!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.354 K(o=-0.35,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -6.701 9.115 -1.045 1.00 0.00 N ATOM 67 CA ARG A 8 -5.300 9.345 -1.377 1.00 0.00 C ATOM 68 C ARG A 8 -4.715 8.152 -2.126 1.00 0.00 C ATOM 69 O ARG A 8 -4.999 7.000 -1.797 1.00 0.00 O ATOM 70 CB ARG A 8 -4.490 9.610 -0.106 1.00 0.00 C ATOM 71 CG ARG A 8 -2.994 9.723 -0.350 1.00 0.00 C ATOM 72 CD ARG A 8 -2.196 9.272 0.863 1.00 0.00 C ATOM 73 NE ARG A 8 -2.733 9.820 2.106 1.00 0.00 N ATOM 74 CZ ARG A 8 -2.597 11.091 2.468 1.00 0.00 C ATOM 75 NH1 ARG A 8 -1.946 11.940 1.685 1.00 0.00 N ATOM 76 NH2 ARG A 8 -3.114 11.514 3.614 1.00 0.00 N ATOM 0 HA ARG A 8 -5.245 10.220 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.845 10.532 0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.674 8.806 0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.718 9.118 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.740 10.756 -0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.200 8.183 0.915 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.157 9.582 0.749 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.240 9.193 2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.548 11.618 0.803 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.843 12.915 1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.616 10.863 4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.009 12.490 3.891 1.00 0.00 H new ATOM 90 N ARG A 9 -3.898 8.436 -3.135 1.00 0.00 N ATOM 91 CA ARG A 9 -3.274 7.386 -3.932 1.00 0.00 C ATOM 92 C ARG A 9 -1.830 7.159 -3.497 1.00 0.00 C ATOM 93 O ARG A 9 -1.064 8.108 -3.329 1.00 0.00 O ATOM 94 CB ARG A 9 -3.320 7.750 -5.418 1.00 0.00 C ATOM 95 CG ARG A 9 -3.416 6.543 -6.337 1.00 0.00 C ATOM 96 CD ARG A 9 -3.010 6.894 -7.760 1.00 0.00 C ATOM 97 NE ARG A 9 -3.778 8.018 -8.287 1.00 0.00 N ATOM 98 CZ ARG A 9 -3.416 8.719 -9.356 1.00 0.00 C ATOM 99 NH1 ARG A 9 -2.304 8.411 -10.009 1.00 0.00 N ATOM 100 NH2 ARG A 9 -4.168 9.729 -9.775 1.00 0.00 N ATOM 0 H ARG A 9 -3.653 9.384 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.832 6.463 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.175 8.402 -5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.426 8.319 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.775 5.746 -5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.437 6.161 -6.332 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.948 7.138 -7.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.152 6.025 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.640 8.280 -7.808 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.724 7.634 -9.691 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.028 8.951 -10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.025 9.968 -9.276 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.889 10.266 -10.596 1.00 0.00 H new ATOM 114 N VAL A 10 -1.464 5.894 -3.315 1.00 0.00 N ATOM 115 CA VAL A 10 -0.112 5.541 -2.900 1.00 0.00 C ATOM 116 C VAL A 10 0.456 4.423 -3.768 1.00 0.00 C ATOM 117 O VAL A 10 -0.290 3.629 -4.341 1.00 0.00 O ATOM 118 CB VAL A 10 -0.074 5.100 -1.425 1.00 0.00 C ATOM 119 CG1 VAL A 10 -0.443 6.259 -0.511 1.00 0.00 C ATOM 120 CG2 VAL A 10 -1.003 3.916 -1.200 1.00 0.00 C ATOM 0 H VAL A 10 -2.086 5.096 -3.449 1.00 0.00 H new ATOM 0 HA VAL A 10 0.499 6.436 -3.020 1.00 0.00 H new ATOM 0 HB VAL A 10 0.942 4.787 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.411 5.928 0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.265 7.075 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.448 6.605 -0.750 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.964 3.617 -0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.023 4.200 -1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.688 3.082 -1.827 1.00 0.00 H new ATOM 130 N ARG A 11 1.780 4.368 -3.861 1.00 0.00 N ATOM 131 CA ARG A 11 2.448 3.347 -4.660 1.00 0.00 C ATOM 132 C ARG A 11 3.349 2.478 -3.788 1.00 0.00 C ATOM 133 O ARG A 11 4.033 2.976 -2.895 1.00 0.00 O ATOM 134 CB ARG A 11 3.272 3.999 -5.772 1.00 0.00 C ATOM 135 CG ARG A 11 3.954 2.998 -6.691 1.00 0.00 C ATOM 136 CD ARG A 11 5.233 3.568 -7.284 1.00 0.00 C ATOM 137 NE ARG A 11 4.967 4.684 -8.187 1.00 0.00 N ATOM 138 CZ ARG A 11 5.818 5.092 -9.122 1.00 0.00 C ATOM 139 NH1 ARG A 11 6.983 4.478 -9.276 1.00 0.00 N ATOM 140 NH2 ARG A 11 5.505 6.116 -9.906 1.00 0.00 N ATOM 0 H ARG A 11 2.412 5.018 -3.393 1.00 0.00 H new ATOM 0 HA ARG A 11 1.683 2.713 -5.108 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.621 4.641 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.029 4.642 -5.323 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.183 2.089 -6.135 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.273 2.717 -7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.889 3.901 -6.479 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.764 2.783 -7.824 1.00 0.00 H new ATOM 0 HE ARG A 11 4.079 5.177 -8.095 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.228 3.690 -8.676 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.635 4.793 -9.995 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.610 6.591 -9.791 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.160 6.428 -10.623 1.00 0.00 H new ATOM 154 N ALA A 12 3.343 1.176 -4.054 1.00 0.00 N ATOM 155 CA ALA A 12 4.160 0.237 -3.295 1.00 0.00 C ATOM 156 C ALA A 12 5.615 0.283 -3.750 1.00 0.00 C ATOM 157 O ALA A 12 6.023 -0.473 -4.632 1.00 0.00 O ATOM 158 CB ALA A 12 3.607 -1.174 -3.431 1.00 0.00 C ATOM 0 H ALA A 12 2.781 0.747 -4.790 1.00 0.00 H new ATOM 0 HA ALA A 12 4.125 0.529 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.227 -1.864 -2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.586 -1.203 -3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.611 -1.467 -4.481 1.00 0.00 H new ATOM 164 N ILE A 13 6.392 1.175 -3.144 1.00 0.00 N ATOM 165 CA ILE A 13 7.801 1.318 -3.488 1.00 0.00 C ATOM 166 C ILE A 13 8.528 -0.019 -3.398 1.00 0.00 C ATOM 167 O ILE A 13 9.570 -0.216 -4.025 1.00 0.00 O ATOM 168 CB ILE A 13 8.504 2.335 -2.569 1.00 0.00 C ATOM 169 CG1 ILE A 13 8.214 2.013 -1.101 1.00 0.00 C ATOM 170 CG2 ILE A 13 8.058 3.750 -2.905 1.00 0.00 C ATOM 171 CD1 ILE A 13 9.131 2.729 -0.134 1.00 0.00 C ATOM 0 H ILE A 13 6.069 1.809 -2.413 1.00 0.00 H new ATOM 0 HA ILE A 13 7.840 1.681 -4.515 1.00 0.00 H new ATOM 0 HB ILE A 13 9.580 2.267 -2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.181 2.280 -0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.306 0.938 -0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.564 4.457 -2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.310 3.975 -3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.980 3.834 -2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.869 2.454 0.888 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.164 2.443 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.022 3.806 -0.259 1.00 0.00 H new ATOM 183 N LEU A 14 7.971 -0.937 -2.616 1.00 0.00 N ATOM 184 CA LEU A 14 8.564 -2.259 -2.445 1.00 0.00 C ATOM 185 C LEU A 14 7.486 -3.319 -2.246 1.00 0.00 C ATOM 186 O LEU A 14 6.380 -3.036 -1.785 1.00 0.00 O ATOM 187 CB LEU A 14 9.521 -2.259 -1.251 1.00 0.00 C ATOM 188 CG LEU A 14 10.797 -1.432 -1.414 1.00 0.00 C ATOM 189 CD1 LEU A 14 11.360 -1.047 -0.055 1.00 0.00 C ATOM 190 CD2 LEU A 14 11.831 -2.200 -2.223 1.00 0.00 C ATOM 0 H LEU A 14 7.109 -0.790 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 14 9.121 -2.500 -3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.982 -1.890 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.805 -3.290 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 14 10.548 -0.518 -1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.268 -0.459 -0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.623 -0.457 0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.593 -1.949 0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.732 -1.596 -2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.076 -3.130 -1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.427 -2.425 -3.210 1.00 0.00 H new ATOM 202 N PRO A 15 7.813 -4.571 -2.600 1.00 0.00 N ATOM 203 CA PRO A 15 6.887 -5.699 -2.467 1.00 0.00 C ATOM 204 C PRO A 15 6.634 -6.073 -1.011 1.00 0.00 C ATOM 205 O PRO A 15 7.456 -5.797 -0.137 1.00 0.00 O ATOM 206 CB PRO A 15 7.608 -6.837 -3.194 1.00 0.00 C ATOM 207 CG PRO A 15 9.053 -6.482 -3.114 1.00 0.00 C ATOM 208 CD PRO A 15 9.113 -4.981 -3.157 1.00 0.00 C ATOM 0 HA PRO A 15 5.903 -5.469 -2.876 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.410 -7.798 -2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.277 -6.918 -4.229 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.499 -6.864 -2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.609 -6.919 -3.944 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.943 -4.595 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.248 -4.613 -4.174 1.00 0.00 H new ATOM 216 N TYR A 16 5.492 -6.702 -0.757 1.00 0.00 N ATOM 217 CA TYR A 16 5.129 -7.112 0.595 1.00 0.00 C ATOM 218 C TYR A 16 4.204 -8.325 0.567 1.00 0.00 C ATOM 219 O TYR A 16 3.265 -8.387 -0.227 1.00 0.00 O ATOM 220 CB TYR A 16 4.453 -5.957 1.337 1.00 0.00 C ATOM 221 CG TYR A 16 3.803 -6.372 2.637 1.00 0.00 C ATOM 222 CD1 TYR A 16 4.541 -6.447 3.812 1.00 0.00 C ATOM 223 CD2 TYR A 16 2.451 -6.688 2.691 1.00 0.00 C ATOM 224 CE1 TYR A 16 3.951 -6.826 5.003 1.00 0.00 C ATOM 225 CE2 TYR A 16 1.853 -7.066 3.877 1.00 0.00 C ATOM 226 CZ TYR A 16 2.607 -7.134 5.030 1.00 0.00 C ATOM 227 OH TYR A 16 2.015 -7.512 6.214 1.00 0.00 O ATOM 0 H TYR A 16 4.802 -6.939 -1.469 1.00 0.00 H new ATOM 0 HA TYR A 16 6.043 -7.387 1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.194 -5.184 1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.698 -5.512 0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.593 -6.205 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.858 -6.637 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.539 -6.881 5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.801 -7.307 3.902 1.00 0.00 H new ATOM 0 HH TYR A 16 1.064 -7.693 6.061 1.00 0.00 H new ATOM 237 N THR A 17 4.476 -9.288 1.442 1.00 0.00 N ATOM 238 CA THR A 17 3.671 -10.500 1.518 1.00 0.00 C ATOM 239 C THR A 17 2.599 -10.380 2.595 1.00 0.00 C ATOM 240 O THR A 17 2.889 -10.028 3.739 1.00 0.00 O ATOM 241 CB THR A 17 4.541 -11.736 1.812 1.00 0.00 C ATOM 242 OG1 THR A 17 5.643 -11.788 0.898 1.00 0.00 O ATOM 243 CG2 THR A 17 3.723 -13.014 1.701 1.00 0.00 C ATOM 0 H THR A 17 5.248 -9.252 2.108 1.00 0.00 H new ATOM 0 HA THR A 17 3.194 -10.624 0.546 1.00 0.00 H new ATOM 0 HB THR A 17 4.918 -11.653 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.192 -12.576 1.093 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.360 -13.873 1.913 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.903 -12.984 2.418 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.320 -13.101 0.692 1.00 0.00 H new ATOM 251 N LYS A 18 1.358 -10.676 2.224 1.00 0.00 N ATOM 252 CA LYS A 18 0.241 -10.604 3.159 1.00 0.00 C ATOM 253 C LYS A 18 0.354 -11.687 4.227 1.00 0.00 C ATOM 254 O LYS A 18 1.289 -12.489 4.216 1.00 0.00 O ATOM 255 CB LYS A 18 -1.087 -10.748 2.411 1.00 0.00 C ATOM 256 CG LYS A 18 -1.375 -12.166 1.951 1.00 0.00 C ATOM 257 CD LYS A 18 -2.869 -12.425 1.844 1.00 0.00 C ATOM 258 CE LYS A 18 -3.444 -12.924 3.160 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.876 -13.311 3.029 1.00 0.00 N ATOM 0 H LYS A 18 1.100 -10.968 1.281 1.00 0.00 H new ATOM 0 HA LYS A 18 0.272 -9.631 3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.897 -10.413 3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.079 -10.088 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.905 -12.338 0.983 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.931 -12.874 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.378 -11.508 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.057 -13.160 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.867 -13.781 3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.346 -12.146 3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.231 -13.646 3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.432 -12.487 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.967 -14.071 2.325 1.00 0.00 H new ATOM 273 N VAL A 19 -0.603 -11.706 5.149 1.00 0.00 N ATOM 274 CA VAL A 19 -0.612 -12.692 6.223 1.00 0.00 C ATOM 275 C VAL A 19 -1.885 -13.529 6.189 1.00 0.00 C ATOM 276 O VAL A 19 -2.984 -13.024 5.960 1.00 0.00 O ATOM 277 CB VAL A 19 -0.488 -12.020 7.603 1.00 0.00 C ATOM 278 CG1 VAL A 19 -0.586 -13.056 8.712 1.00 0.00 C ATOM 279 CG2 VAL A 19 0.816 -11.242 7.702 1.00 0.00 C ATOM 0 H VAL A 19 -1.383 -11.049 5.174 1.00 0.00 H new ATOM 0 HA VAL A 19 0.250 -13.341 6.065 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.313 -11.317 7.721 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.496 -12.563 9.680 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.549 -13.564 8.651 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.217 -13.785 8.601 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.887 -10.774 8.684 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.657 -11.922 7.563 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.840 -10.472 6.930 1.00 0.00 H new ATOM 289 N PRO A 20 -1.737 -14.841 6.424 1.00 0.00 N ATOM 290 CA PRO A 20 -2.865 -15.778 6.427 1.00 0.00 C ATOM 291 C PRO A 20 -3.788 -15.569 7.623 1.00 0.00 C ATOM 292 O PRO A 20 -3.328 -15.323 8.738 1.00 0.00 O ATOM 293 CB PRO A 20 -2.188 -17.148 6.507 1.00 0.00 C ATOM 294 CG PRO A 20 -0.873 -16.884 7.156 1.00 0.00 C ATOM 295 CD PRO A 20 -0.456 -15.512 6.704 1.00 0.00 C ATOM 0 HA PRO A 20 -3.502 -15.653 5.551 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.783 -17.850 7.090 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.060 -17.585 5.517 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.958 -16.928 8.242 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.136 -17.632 6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.111 -14.990 7.475 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.177 -15.556 5.818 1.00 0.00 H new ATOM 303 N ASP A 21 -5.090 -15.669 7.383 1.00 0.00 N ATOM 304 CA ASP A 21 -6.078 -15.492 8.441 1.00 0.00 C ATOM 305 C ASP A 21 -6.220 -14.019 8.812 1.00 0.00 C ATOM 306 O ASP A 21 -6.469 -13.680 9.970 1.00 0.00 O ATOM 307 CB ASP A 21 -5.686 -16.307 9.675 1.00 0.00 C ATOM 308 CG ASP A 21 -4.909 -17.559 9.320 1.00 0.00 C ATOM 309 OD1 ASP A 21 -5.475 -18.432 8.630 1.00 0.00 O ATOM 310 OD2 ASP A 21 -3.734 -17.665 9.731 1.00 0.00 O ATOM 0 H ASP A 21 -5.486 -15.872 6.465 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.039 -15.848 8.070 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.085 -15.687 10.340 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.586 -16.585 10.224 1.00 0.00 H new ATOM 315 N THR A 22 -6.058 -13.147 7.823 1.00 0.00 N ATOM 316 CA THR A 22 -6.166 -11.710 8.045 1.00 0.00 C ATOM 317 C THR A 22 -6.692 -11.000 6.803 1.00 0.00 C ATOM 318 O THR A 22 -6.726 -11.574 5.715 1.00 0.00 O ATOM 319 CB THR A 22 -4.807 -11.099 8.436 1.00 0.00 C ATOM 320 OG1 THR A 22 -3.886 -11.215 7.345 1.00 0.00 O ATOM 321 CG2 THR A 22 -4.236 -11.791 9.664 1.00 0.00 C ATOM 0 H THR A 22 -5.851 -13.410 6.859 1.00 0.00 H new ATOM 0 HA THR A 22 -6.869 -11.568 8.866 1.00 0.00 H new ATOM 0 HB THR A 22 -4.961 -10.046 8.671 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.624 -12.153 7.236 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.276 -11.343 9.921 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.926 -11.676 10.500 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.096 -12.851 9.452 1.00 0.00 H new ATOM 329 N ASP A 23 -7.100 -9.747 6.973 1.00 0.00 N ATOM 330 CA ASP A 23 -7.623 -8.957 5.864 1.00 0.00 C ATOM 331 C ASP A 23 -6.493 -8.258 5.114 1.00 0.00 C ATOM 332 O ASP A 23 -6.714 -7.260 4.430 1.00 0.00 O ATOM 333 CB ASP A 23 -8.627 -7.923 6.376 1.00 0.00 C ATOM 334 CG ASP A 23 -9.995 -8.523 6.636 1.00 0.00 C ATOM 335 OD1 ASP A 23 -10.354 -9.501 5.947 1.00 0.00 O ATOM 336 OD2 ASP A 23 -10.706 -8.016 7.528 1.00 0.00 O ATOM 0 H ASP A 23 -7.079 -9.257 7.867 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.129 -9.634 5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.248 -7.478 7.296 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.719 -7.118 5.647 1.00 0.00 H new ATOM 341 N GLU A 24 -5.282 -8.790 5.249 1.00 0.00 N ATOM 342 CA GLU A 24 -4.118 -8.216 4.586 1.00 0.00 C ATOM 343 C GLU A 24 -4.005 -8.722 3.150 1.00 0.00 C ATOM 344 O GLU A 24 -4.438 -9.832 2.837 1.00 0.00 O ATOM 345 CB GLU A 24 -2.843 -8.556 5.360 1.00 0.00 C ATOM 346 CG GLU A 24 -2.882 -8.127 6.817 1.00 0.00 C ATOM 347 CD GLU A 24 -1.529 -8.232 7.493 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.505 -8.205 6.777 1.00 0.00 O ATOM 349 OE2 GLU A 24 -1.493 -8.341 8.736 1.00 0.00 O ATOM 0 H GLU A 24 -5.082 -9.617 5.811 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.242 -7.133 4.563 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.675 -9.632 5.311 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.994 -8.078 4.872 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.236 -7.098 6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.601 -8.745 7.355 1.00 0.00 H new ATOM 356 N ILE A 25 -3.422 -7.901 2.284 1.00 0.00 N ATOM 357 CA ILE A 25 -3.252 -8.265 0.883 1.00 0.00 C ATOM 358 C ILE A 25 -1.797 -8.119 0.450 1.00 0.00 C ATOM 359 O ILE A 25 -1.069 -7.267 0.959 1.00 0.00 O ATOM 360 CB ILE A 25 -4.138 -7.402 -0.035 1.00 0.00 C ATOM 361 CG1 ILE A 25 -3.825 -5.917 0.167 1.00 0.00 C ATOM 362 CG2 ILE A 25 -5.609 -7.680 0.235 1.00 0.00 C ATOM 363 CD1 ILE A 25 -4.394 -5.028 -0.916 1.00 0.00 C ATOM 0 H ILE A 25 -3.059 -6.979 2.528 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.554 -9.308 0.789 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.924 -7.662 -1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.220 -5.599 1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.744 -5.784 0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.222 -7.063 -0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.821 -8.732 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.839 -7.444 1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.134 -3.990 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.980 -5.320 -1.881 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.479 -5.132 -0.940 1.00 0.00 H new ATOM 375 N SER A 26 -1.380 -8.955 -0.496 1.00 0.00 N ATOM 376 CA SER A 26 -0.011 -8.921 -0.997 1.00 0.00 C ATOM 377 C SER A 26 0.075 -8.110 -2.287 1.00 0.00 C ATOM 378 O SER A 26 -0.678 -8.344 -3.232 1.00 0.00 O ATOM 379 CB SER A 26 0.501 -10.342 -1.240 1.00 0.00 C ATOM 380 OG SER A 26 0.005 -10.861 -2.461 1.00 0.00 O ATOM 0 H SER A 26 -1.971 -9.664 -0.931 1.00 0.00 H new ATOM 0 HA SER A 26 0.614 -8.441 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.591 -10.341 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.196 -10.988 -0.416 1.00 0.00 H new ATOM 0 HG SER A 26 0.348 -11.769 -2.594 1.00 0.00 H new ATOM 386 N PHE A 27 0.998 -7.155 -2.317 1.00 0.00 N ATOM 387 CA PHE A 27 1.184 -6.308 -3.489 1.00 0.00 C ATOM 388 C PHE A 27 2.613 -6.409 -4.013 1.00 0.00 C ATOM 389 O PHE A 27 3.493 -6.960 -3.349 1.00 0.00 O ATOM 390 CB PHE A 27 0.855 -4.852 -3.150 1.00 0.00 C ATOM 391 CG PHE A 27 1.370 -4.418 -1.808 1.00 0.00 C ATOM 392 CD1 PHE A 27 0.637 -4.661 -0.658 1.00 0.00 C ATOM 393 CD2 PHE A 27 2.589 -3.768 -1.696 1.00 0.00 C ATOM 394 CE1 PHE A 27 1.108 -4.262 0.579 1.00 0.00 C ATOM 395 CE2 PHE A 27 3.066 -3.367 -0.462 1.00 0.00 C ATOM 396 CZ PHE A 27 2.325 -3.616 0.677 1.00 0.00 C ATOM 0 H PHE A 27 1.629 -6.948 -1.543 1.00 0.00 H new ATOM 0 HA PHE A 27 0.505 -6.655 -4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.276 -4.204 -3.919 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.226 -4.717 -3.176 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.314 -5.168 -0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.173 -3.572 -2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.525 -4.455 1.468 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.017 -2.860 -0.389 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.697 -3.306 1.643 1.00 0.00 H new ATOM 406 N LEU A 28 2.838 -5.874 -5.208 1.00 0.00 N ATOM 407 CA LEU A 28 4.161 -5.904 -5.823 1.00 0.00 C ATOM 408 C LEU A 28 4.724 -4.494 -5.972 1.00 0.00 C ATOM 409 O LEU A 28 4.017 -3.507 -5.769 1.00 0.00 O ATOM 410 CB LEU A 28 4.094 -6.586 -7.191 1.00 0.00 C ATOM 411 CG LEU A 28 3.846 -8.094 -7.177 1.00 0.00 C ATOM 412 CD1 LEU A 28 5.020 -8.822 -6.542 1.00 0.00 C ATOM 413 CD2 LEU A 28 2.554 -8.416 -6.440 1.00 0.00 C ATOM 0 H LEU A 28 2.122 -5.414 -5.770 1.00 0.00 H new ATOM 0 HA LEU A 28 4.824 -6.474 -5.172 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.302 -6.113 -7.772 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.031 -6.397 -7.715 1.00 0.00 H new ATOM 0 HG LEU A 28 3.747 -8.436 -8.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.825 -9.895 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.926 -8.618 -7.112 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.151 -8.476 -5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.394 -9.494 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.623 -8.060 -5.412 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.718 -7.925 -6.939 1.00 0.00 H new ATOM 425 N LYS A 29 6.001 -4.408 -6.328 1.00 0.00 N ATOM 426 CA LYS A 29 6.660 -3.119 -6.508 1.00 0.00 C ATOM 427 C LYS A 29 6.048 -2.353 -7.676 1.00 0.00 C ATOM 428 O LYS A 29 6.102 -2.801 -8.821 1.00 0.00 O ATOM 429 CB LYS A 29 8.159 -3.319 -6.745 1.00 0.00 C ATOM 430 CG LYS A 29 8.912 -2.024 -6.997 1.00 0.00 C ATOM 431 CD LYS A 29 10.401 -2.271 -7.176 1.00 0.00 C ATOM 432 CE LYS A 29 11.200 -0.985 -7.032 1.00 0.00 C ATOM 433 NZ LYS A 29 12.657 -1.211 -7.246 1.00 0.00 N ATOM 0 H LYS A 29 6.601 -5.215 -6.498 1.00 0.00 H new ATOM 0 HA LYS A 29 6.516 -2.535 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.592 -3.819 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.298 -3.983 -7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.513 -1.537 -7.887 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.753 -1.341 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.742 -2.997 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.583 -2.706 -8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.837 -0.250 -7.750 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.039 -0.567 -6.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.167 -0.311 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.009 -1.894 -6.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.813 -1.586 -8.203 1.00 0.00 H new ATOM 447 N GLY A 30 5.466 -1.195 -7.379 1.00 0.00 N ATOM 448 CA GLY A 30 4.853 -0.385 -8.415 1.00 0.00 C ATOM 449 C GLY A 30 3.340 -0.382 -8.330 1.00 0.00 C ATOM 450 O GLY A 30 2.687 0.558 -8.784 1.00 0.00 O ATOM 0 H GLY A 30 5.408 -0.803 -6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.220 0.638 -8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.158 -0.759 -9.392 1.00 0.00 H new ATOM 454 N ASP A 31 2.779 -1.436 -7.747 1.00 0.00 N ATOM 455 CA ASP A 31 1.333 -1.551 -7.603 1.00 0.00 C ATOM 456 C ASP A 31 0.759 -0.332 -6.888 1.00 0.00 C ATOM 457 O ASP A 31 1.285 0.103 -5.864 1.00 0.00 O ATOM 458 CB ASP A 31 0.975 -2.825 -6.835 1.00 0.00 C ATOM 459 CG ASP A 31 0.839 -4.030 -7.744 1.00 0.00 C ATOM 460 OD1 ASP A 31 1.566 -4.094 -8.757 1.00 0.00 O ATOM 461 OD2 ASP A 31 0.006 -4.911 -7.442 1.00 0.00 O ATOM 0 H ASP A 31 3.304 -2.223 -7.366 1.00 0.00 H new ATOM 0 HA ASP A 31 0.896 -1.603 -8.600 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.743 -3.023 -6.087 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.039 -2.671 -6.298 1.00 0.00 H new ATOM 466 N MET A 32 -0.323 0.214 -7.435 1.00 0.00 N ATOM 467 CA MET A 32 -0.968 1.383 -6.849 1.00 0.00 C ATOM 468 C MET A 32 -2.139 0.970 -5.962 1.00 0.00 C ATOM 469 O MET A 32 -2.598 -0.171 -6.015 1.00 0.00 O ATOM 470 CB MET A 32 -1.454 2.328 -7.948 1.00 0.00 C ATOM 471 CG MET A 32 -0.389 3.300 -8.429 1.00 0.00 C ATOM 472 SD MET A 32 -0.662 3.846 -10.126 1.00 0.00 S ATOM 473 CE MET A 32 -0.229 5.579 -9.998 1.00 0.00 C ATOM 0 H MET A 32 -0.771 -0.134 -8.283 1.00 0.00 H new ATOM 0 HA MET A 32 -0.234 1.902 -6.233 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.804 1.738 -8.795 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.309 2.893 -7.578 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.371 4.168 -7.770 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.590 2.825 -8.357 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.712 6.135 -10.801 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.563 5.967 -9.036 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.852 5.691 -10.079 1.00 0.00 H new ATOM 483 N PHE A 33 -2.617 1.905 -5.148 1.00 0.00 N ATOM 484 CA PHE A 33 -3.733 1.637 -4.249 1.00 0.00 C ATOM 485 C PHE A 33 -4.598 2.882 -4.070 1.00 0.00 C ATOM 486 O PHE A 33 -4.217 3.979 -4.478 1.00 0.00 O ATOM 487 CB PHE A 33 -3.218 1.161 -2.889 1.00 0.00 C ATOM 488 CG PHE A 33 -2.093 0.170 -2.988 1.00 0.00 C ATOM 489 CD1 PHE A 33 -0.779 0.600 -3.071 1.00 0.00 C ATOM 490 CD2 PHE A 33 -2.350 -1.191 -2.997 1.00 0.00 C ATOM 491 CE1 PHE A 33 0.258 -0.309 -3.163 1.00 0.00 C ATOM 492 CE2 PHE A 33 -1.318 -2.106 -3.088 1.00 0.00 C ATOM 493 CZ PHE A 33 -0.012 -1.664 -3.170 1.00 0.00 C ATOM 0 H PHE A 33 -2.249 2.855 -5.092 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.344 0.851 -4.693 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.882 2.024 -2.314 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -4.041 0.710 -2.335 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.562 1.658 -3.064 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.369 -1.542 -2.932 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.278 0.039 -3.229 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.532 -3.164 -3.095 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.797 -2.376 -3.239 1.00 0.00 H new ATOM 503 N ILE A 34 -5.763 2.702 -3.458 1.00 0.00 N ATOM 504 CA ILE A 34 -6.682 3.809 -3.225 1.00 0.00 C ATOM 505 C ILE A 34 -6.975 3.977 -1.738 1.00 0.00 C ATOM 506 O ILE A 34 -7.931 3.405 -1.214 1.00 0.00 O ATOM 507 CB ILE A 34 -8.010 3.608 -3.978 1.00 0.00 C ATOM 508 CG1 ILE A 34 -7.744 3.345 -5.462 1.00 0.00 C ATOM 509 CG2 ILE A 34 -8.909 4.823 -3.802 1.00 0.00 C ATOM 510 CD1 ILE A 34 -8.914 2.712 -6.183 1.00 0.00 C ATOM 0 H ILE A 34 -6.093 1.800 -3.114 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.193 4.708 -3.601 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.520 2.740 -3.560 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.493 4.287 -5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.874 2.695 -5.557 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.844 4.665 -4.340 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.121 4.969 -2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.408 5.707 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.654 2.555 -7.230 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.152 1.754 -5.720 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.780 3.371 -6.119 1.00 0.00 H new ATOM 522 N VAL A 35 -6.146 4.766 -1.062 1.00 0.00 N ATOM 523 CA VAL A 35 -6.317 5.012 0.365 1.00 0.00 C ATOM 524 C VAL A 35 -7.677 5.637 0.656 1.00 0.00 C ATOM 525 O VAL A 35 -7.963 6.755 0.224 1.00 0.00 O ATOM 526 CB VAL A 35 -5.212 5.935 0.912 1.00 0.00 C ATOM 527 CG1 VAL A 35 -5.147 5.848 2.429 1.00 0.00 C ATOM 528 CG2 VAL A 35 -3.869 5.583 0.291 1.00 0.00 C ATOM 0 H VAL A 35 -5.349 5.246 -1.480 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.251 4.045 0.863 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.453 6.963 0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.361 6.507 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.104 6.153 2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.930 4.822 2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.100 6.245 0.689 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.617 4.550 0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.926 5.702 -0.791 1.00 0.00 H new ATOM 538 N HIS A 36 -8.512 4.909 1.390 1.00 0.00 N ATOM 539 CA HIS A 36 -9.843 5.394 1.740 1.00 0.00 C ATOM 540 C HIS A 36 -9.900 5.816 3.205 1.00 0.00 C ATOM 541 O HIS A 36 -10.554 6.798 3.553 1.00 0.00 O ATOM 542 CB HIS A 36 -10.890 4.313 1.468 1.00 0.00 C ATOM 543 CG HIS A 36 -11.161 4.094 0.011 1.00 0.00 C ATOM 544 ND1 HIS A 36 -11.803 5.021 -0.782 1.00 0.00 N ATOM 545 CD2 HIS A 36 -10.870 3.047 -0.796 1.00 0.00 C ATOM 546 CE1 HIS A 36 -11.898 4.553 -2.014 1.00 0.00 C ATOM 547 NE2 HIS A 36 -11.339 3.357 -2.049 1.00 0.00 N ATOM 0 H HIS A 36 -8.291 3.982 1.754 1.00 0.00 H new ATOM 0 HA HIS A 36 -10.060 6.264 1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.556 3.375 1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -11.821 4.587 1.965 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.364 2.138 -0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -12.355 5.062 -2.850 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.267 2.760 -2.873 1.00 0.00 H new ATOM 555 N ASN A 37 -9.210 5.067 4.059 1.00 0.00 N ATOM 556 CA ASN A 37 -9.183 5.364 5.487 1.00 0.00 C ATOM 557 C ASN A 37 -7.765 5.250 6.039 1.00 0.00 C ATOM 558 O ASN A 37 -7.014 4.350 5.666 1.00 0.00 O ATOM 559 CB ASN A 37 -10.115 4.415 6.243 1.00 0.00 C ATOM 560 CG ASN A 37 -10.584 4.996 7.563 1.00 0.00 C ATOM 561 OD1 ASN A 37 -11.528 5.786 7.605 1.00 0.00 O ATOM 562 ND2 ASN A 37 -9.926 4.606 8.648 1.00 0.00 N ATOM 0 H ASN A 37 -8.662 4.250 3.787 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.527 6.389 5.627 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -10.981 4.188 5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.599 3.473 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.197 4.963 9.564 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.150 3.949 8.565 1.00 0.00 H new ATOM 569 N GLU A 38 -7.408 6.169 6.931 1.00 0.00 N ATOM 570 CA GLU A 38 -6.081 6.172 7.534 1.00 0.00 C ATOM 571 C GLU A 38 -6.159 5.842 9.022 1.00 0.00 C ATOM 572 O GLU A 38 -6.569 6.674 9.834 1.00 0.00 O ATOM 573 CB GLU A 38 -5.409 7.532 7.337 1.00 0.00 C ATOM 574 CG GLU A 38 -5.388 7.996 5.890 1.00 0.00 C ATOM 575 CD GLU A 38 -4.746 9.360 5.724 1.00 0.00 C ATOM 576 OE1 GLU A 38 -3.499 9.435 5.747 1.00 0.00 O ATOM 577 OE2 GLU A 38 -5.489 10.352 5.572 1.00 0.00 O ATOM 0 H GLU A 38 -8.019 6.920 7.252 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.484 5.405 7.040 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.929 8.276 7.941 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.385 7.479 7.708 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.846 7.268 5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.408 8.030 5.508 1.00 0.00 H new ATOM 584 N LEU A 39 -5.764 4.623 9.374 1.00 0.00 N ATOM 585 CA LEU A 39 -5.789 4.182 10.764 1.00 0.00 C ATOM 586 C LEU A 39 -4.664 4.832 11.562 1.00 0.00 C ATOM 587 O LEU A 39 -3.850 5.573 11.013 1.00 0.00 O ATOM 588 CB LEU A 39 -5.669 2.659 10.838 1.00 0.00 C ATOM 589 CG LEU A 39 -6.810 1.863 10.204 1.00 0.00 C ATOM 590 CD1 LEU A 39 -8.148 2.295 10.783 1.00 0.00 C ATOM 591 CD2 LEU A 39 -6.802 2.033 8.692 1.00 0.00 C ATOM 0 H LEU A 39 -5.423 3.923 8.716 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.741 4.487 11.199 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.736 2.365 10.357 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.591 2.371 11.887 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.662 0.807 10.432 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -8.948 1.718 10.320 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.152 2.122 11.859 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.305 3.355 10.586 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.621 1.460 8.257 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.925 3.087 8.444 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.854 1.674 8.291 1.00 0.00 H new ATOM 603 N GLU A 40 -4.625 4.547 12.860 1.00 0.00 N ATOM 604 CA GLU A 40 -3.598 5.104 13.733 1.00 0.00 C ATOM 605 C GLU A 40 -2.480 4.093 13.971 1.00 0.00 C ATOM 606 O GLU A 40 -1.298 4.426 13.883 1.00 0.00 O ATOM 607 CB GLU A 40 -4.209 5.529 15.070 1.00 0.00 C ATOM 608 CG GLU A 40 -4.918 6.872 15.015 1.00 0.00 C ATOM 609 CD GLU A 40 -6.019 6.994 16.051 1.00 0.00 C ATOM 610 OE1 GLU A 40 -5.695 7.192 17.241 1.00 0.00 O ATOM 611 OE2 GLU A 40 -7.204 6.890 15.672 1.00 0.00 O ATOM 0 H GLU A 40 -5.292 3.934 13.330 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.175 5.979 13.241 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.917 4.767 15.395 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.421 5.574 15.822 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.190 7.669 15.168 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.342 7.014 14.021 1.00 0.00 H new ATOM 618 N ASP A 41 -2.863 2.858 14.275 1.00 0.00 N ATOM 619 CA ASP A 41 -1.894 1.797 14.525 1.00 0.00 C ATOM 620 C ASP A 41 -0.740 1.869 13.530 1.00 0.00 C ATOM 621 O ASP A 41 0.374 1.437 13.824 1.00 0.00 O ATOM 622 CB ASP A 41 -2.571 0.428 14.443 1.00 0.00 C ATOM 623 CG ASP A 41 -3.877 0.381 15.211 1.00 0.00 C ATOM 624 OD1 ASP A 41 -3.846 0.574 16.445 1.00 0.00 O ATOM 625 OD2 ASP A 41 -4.929 0.150 14.580 1.00 0.00 O ATOM 0 H ASP A 41 -3.837 2.567 14.354 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.493 1.935 15.529 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.758 0.181 13.398 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.895 -0.332 14.834 1.00 0.00 H new ATOM 630 N GLY A 42 -1.016 2.416 12.350 1.00 0.00 N ATOM 631 CA GLY A 42 0.009 2.533 11.329 1.00 0.00 C ATOM 632 C GLY A 42 -0.378 1.840 10.038 1.00 0.00 C ATOM 633 O GLY A 42 0.446 1.171 9.413 1.00 0.00 O ATOM 0 H GLY A 42 -1.931 2.780 12.083 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.200 3.587 11.129 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.940 2.106 11.702 1.00 0.00 H new ATOM 637 N TRP A 43 -1.635 1.997 9.637 1.00 0.00 N ATOM 638 CA TRP A 43 -2.129 1.379 8.412 1.00 0.00 C ATOM 639 C TRP A 43 -3.213 2.237 7.769 1.00 0.00 C ATOM 640 O TRP A 43 -3.616 3.261 8.321 1.00 0.00 O ATOM 641 CB TRP A 43 -2.676 -0.019 8.707 1.00 0.00 C ATOM 642 CG TRP A 43 -1.685 -0.913 9.388 1.00 0.00 C ATOM 643 CD1 TRP A 43 -1.177 -0.764 10.647 1.00 0.00 C ATOM 644 CD2 TRP A 43 -1.080 -2.093 8.847 1.00 0.00 C ATOM 645 NE1 TRP A 43 -0.293 -1.780 10.921 1.00 0.00 N ATOM 646 CE2 TRP A 43 -0.217 -2.609 9.833 1.00 0.00 C ATOM 647 CE3 TRP A 43 -1.186 -2.764 7.626 1.00 0.00 C ATOM 648 CZ2 TRP A 43 0.535 -3.763 9.633 1.00 0.00 C ATOM 649 CZ3 TRP A 43 -0.439 -3.910 7.429 1.00 0.00 C ATOM 650 CH2 TRP A 43 0.412 -4.401 8.428 1.00 0.00 C ATOM 0 H TRP A 43 -2.330 2.547 10.142 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.296 1.296 7.714 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.564 0.071 9.333 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.991 -0.483 7.772 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.432 0.035 11.327 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.223 -1.898 11.793 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.840 -2.394 6.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.192 -4.142 10.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -0.512 -4.436 6.489 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.982 -5.300 8.244 1.00 0.00 H new ATOM 661 N MET A 44 -3.682 1.813 6.600 1.00 0.00 N ATOM 662 CA MET A 44 -4.721 2.543 5.883 1.00 0.00 C ATOM 663 C MET A 44 -5.510 1.610 4.970 1.00 0.00 C ATOM 664 O MET A 44 -4.942 0.958 4.094 1.00 0.00 O ATOM 665 CB MET A 44 -4.103 3.677 5.062 1.00 0.00 C ATOM 666 CG MET A 44 -2.942 4.368 5.758 1.00 0.00 C ATOM 667 SD MET A 44 -2.196 5.660 4.745 1.00 0.00 S ATOM 668 CE MET A 44 -1.092 4.691 3.720 1.00 0.00 C ATOM 0 H MET A 44 -3.359 0.968 6.129 1.00 0.00 H new ATOM 0 HA MET A 44 -5.405 2.967 6.618 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.758 3.278 4.108 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.874 4.415 4.839 1.00 0.00 H new ATOM 0 HG2 MET A 44 -3.291 4.802 6.695 1.00 0.00 H new ATOM 0 HG3 MET A 44 -2.183 3.628 6.013 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.064 5.010 3.891 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.192 3.636 3.974 1.00 0.00 H new ATOM 0 HE3 MET A 44 -1.348 4.837 2.671 1.00 0.00 H new ATOM 678 N TRP A 45 -6.820 1.551 5.182 1.00 0.00 N ATOM 679 CA TRP A 45 -7.686 0.696 4.378 1.00 0.00 C ATOM 680 C TRP A 45 -7.634 1.098 2.908 1.00 0.00 C ATOM 681 O TRP A 45 -8.352 1.999 2.475 1.00 0.00 O ATOM 682 CB TRP A 45 -9.126 0.770 4.889 1.00 0.00 C ATOM 683 CG TRP A 45 -10.022 -0.273 4.293 1.00 0.00 C ATOM 684 CD1 TRP A 45 -10.987 -0.081 3.346 1.00 0.00 C ATOM 685 CD2 TRP A 45 -10.037 -1.670 4.606 1.00 0.00 C ATOM 686 NE1 TRP A 45 -11.601 -1.274 3.051 1.00 0.00 N ATOM 687 CE2 TRP A 45 -11.035 -2.265 3.810 1.00 0.00 C ATOM 688 CE3 TRP A 45 -9.302 -2.477 5.478 1.00 0.00 C ATOM 689 CZ2 TRP A 45 -11.317 -3.627 3.864 1.00 0.00 C ATOM 690 CZ3 TRP A 45 -9.583 -3.829 5.531 1.00 0.00 C ATOM 691 CH2 TRP A 45 -10.582 -4.393 4.728 1.00 0.00 C ATOM 0 H TRP A 45 -7.305 2.085 5.903 1.00 0.00 H new ATOM 0 HA TRP A 45 -7.328 -0.330 4.468 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.125 0.661 5.974 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.532 1.757 4.668 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -11.232 0.869 2.895 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -12.356 -1.402 2.377 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.528 -2.052 6.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -12.088 -4.064 3.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.022 -4.462 6.203 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -10.776 -5.453 4.792 1.00 0.00 H new ATOM 702 N VAL A 46 -6.779 0.423 2.145 1.00 0.00 N ATOM 703 CA VAL A 46 -6.635 0.709 0.723 1.00 0.00 C ATOM 704 C VAL A 46 -7.157 -0.445 -0.126 1.00 0.00 C ATOM 705 O VAL A 46 -7.437 -1.530 0.386 1.00 0.00 O ATOM 706 CB VAL A 46 -5.165 0.980 0.352 1.00 0.00 C ATOM 707 CG1 VAL A 46 -4.595 2.101 1.208 1.00 0.00 C ATOM 708 CG2 VAL A 46 -4.336 -0.287 0.498 1.00 0.00 C ATOM 0 H VAL A 46 -6.176 -0.325 2.488 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.225 1.602 0.519 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.125 1.295 -0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.556 2.278 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.173 3.011 1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.647 1.818 2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.300 -0.077 0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.382 -0.635 1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.731 -1.058 -0.163 1.00 0.00 H new ATOM 718 N THR A 47 -7.287 -0.204 -1.427 1.00 0.00 N ATOM 719 CA THR A 47 -7.776 -1.223 -2.347 1.00 0.00 C ATOM 720 C THR A 47 -6.904 -1.300 -3.595 1.00 0.00 C ATOM 721 O THR A 47 -7.052 -0.500 -4.518 1.00 0.00 O ATOM 722 CB THR A 47 -9.232 -0.947 -2.768 1.00 0.00 C ATOM 723 OG1 THR A 47 -10.067 -0.850 -1.609 1.00 0.00 O ATOM 724 CG2 THR A 47 -9.749 -2.048 -3.681 1.00 0.00 C ATOM 0 H THR A 47 -7.060 0.688 -1.867 1.00 0.00 H new ATOM 0 HA THR A 47 -7.733 -2.175 -1.817 1.00 0.00 H new ATOM 0 HB THR A 47 -9.257 -0.003 -3.313 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.991 -0.673 -1.885 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.779 -1.831 -3.965 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.129 -2.100 -4.576 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.710 -3.003 -3.157 1.00 0.00 H new ATOM 732 N ASN A 48 -5.996 -2.271 -3.618 1.00 0.00 N ATOM 733 CA ASN A 48 -5.100 -2.453 -4.754 1.00 0.00 C ATOM 734 C ASN A 48 -5.851 -2.284 -6.072 1.00 0.00 C ATOM 735 O ASN A 48 -7.037 -2.603 -6.168 1.00 0.00 O ATOM 736 CB ASN A 48 -4.448 -3.835 -4.699 1.00 0.00 C ATOM 737 CG ASN A 48 -3.210 -3.926 -5.571 1.00 0.00 C ATOM 738 OD1 ASN A 48 -3.083 -3.209 -6.564 1.00 0.00 O ATOM 739 ND2 ASN A 48 -2.291 -4.810 -5.203 1.00 0.00 N ATOM 0 H ASN A 48 -5.862 -2.943 -2.863 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.324 -1.690 -4.699 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -4.181 -4.067 -3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -5.170 -4.587 -5.018 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -1.437 -4.916 -5.751 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.439 -5.383 -4.372 1.00 0.00 H new ATOM 746 N LEU A 49 -5.153 -1.782 -7.084 1.00 0.00 N ATOM 747 CA LEU A 49 -5.753 -1.571 -8.397 1.00 0.00 C ATOM 748 C LEU A 49 -5.599 -2.812 -9.271 1.00 0.00 C ATOM 749 O LEU A 49 -6.444 -3.093 -10.121 1.00 0.00 O ATOM 750 CB LEU A 49 -5.112 -0.365 -9.085 1.00 0.00 C ATOM 751 CG LEU A 49 -5.359 0.993 -8.428 1.00 0.00 C ATOM 752 CD1 LEU A 49 -4.622 2.091 -9.179 1.00 0.00 C ATOM 753 CD2 LEU A 49 -6.849 1.293 -8.368 1.00 0.00 C ATOM 0 H LEU A 49 -4.171 -1.513 -7.021 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.816 -1.378 -8.257 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.036 -0.531 -9.136 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.477 -0.321 -10.111 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.975 0.957 -7.409 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.810 3.050 -8.697 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.552 1.883 -9.170 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.975 2.127 -10.209 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -7.006 2.263 -7.897 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.258 1.309 -9.378 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.352 0.521 -7.785 1.00 0.00 H new ATOM 765 N ARG A 50 -4.517 -3.551 -9.055 1.00 0.00 N ATOM 766 CA ARG A 50 -4.253 -4.762 -9.822 1.00 0.00 C ATOM 767 C ARG A 50 -5.252 -5.859 -9.467 1.00 0.00 C ATOM 768 O ARG A 50 -6.088 -6.243 -10.286 1.00 0.00 O ATOM 769 CB ARG A 50 -2.827 -5.254 -9.565 1.00 0.00 C ATOM 770 CG ARG A 50 -2.488 -6.545 -10.291 1.00 0.00 C ATOM 771 CD ARG A 50 -1.423 -7.338 -9.550 1.00 0.00 C ATOM 772 NE ARG A 50 -0.102 -6.727 -9.671 1.00 0.00 N ATOM 773 CZ ARG A 50 1.035 -7.403 -9.542 1.00 0.00 C ATOM 774 NH1 ARG A 50 1.012 -8.704 -9.290 1.00 0.00 N ATOM 775 NH2 ARG A 50 2.198 -6.776 -9.666 1.00 0.00 N ATOM 0 H ARG A 50 -3.808 -3.332 -8.355 1.00 0.00 H new ATOM 0 HA ARG A 50 -4.362 -4.523 -10.880 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.124 -4.480 -9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.691 -5.403 -8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.388 -7.152 -10.396 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.138 -6.316 -11.298 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.693 -7.412 -8.497 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.390 -8.354 -9.942 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.049 -5.727 -9.865 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.120 -9.189 -9.195 1.00 0.00 H new ATOM 0 HH12 ARG A 50 1.886 -9.220 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.220 -5.775 -9.860 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.070 -7.295 -9.567 1.00 0.00 H new ATOM 789 N THR A 51 -5.159 -6.363 -8.240 1.00 0.00 N ATOM 790 CA THR A 51 -6.053 -7.416 -7.777 1.00 0.00 C ATOM 791 C THR A 51 -7.461 -6.880 -7.543 1.00 0.00 C ATOM 792 O THR A 51 -8.440 -7.623 -7.624 1.00 0.00 O ATOM 793 CB THR A 51 -5.538 -8.058 -6.475 1.00 0.00 C ATOM 794 OG1 THR A 51 -5.689 -7.142 -5.384 1.00 0.00 O ATOM 795 CG2 THR A 51 -4.076 -8.457 -6.610 1.00 0.00 C ATOM 0 H THR A 51 -4.473 -6.058 -7.549 1.00 0.00 H new ATOM 0 HA THR A 51 -6.081 -8.173 -8.561 1.00 0.00 H new ATOM 0 HB THR A 51 -6.127 -8.955 -6.280 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.361 -7.558 -4.560 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.734 -8.908 -5.678 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.969 -9.176 -7.422 1.00 0.00 H new ATOM 0 HG23 THR A 51 -3.476 -7.573 -6.826 1.00 0.00 H new ATOM 803 N ASP A 52 -7.556 -5.587 -7.255 1.00 0.00 N ATOM 804 CA ASP A 52 -8.845 -4.951 -7.011 1.00 0.00 C ATOM 805 C ASP A 52 -9.488 -5.494 -5.739 1.00 0.00 C ATOM 806 O ASP A 52 -10.692 -5.743 -5.698 1.00 0.00 O ATOM 807 CB ASP A 52 -9.779 -5.170 -8.202 1.00 0.00 C ATOM 808 CG ASP A 52 -10.873 -4.123 -8.281 1.00 0.00 C ATOM 809 OD1 ASP A 52 -10.644 -2.990 -7.808 1.00 0.00 O ATOM 810 OD2 ASP A 52 -11.957 -4.436 -8.815 1.00 0.00 O ATOM 0 H ASP A 52 -6.756 -4.959 -7.185 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.676 -3.882 -6.883 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -9.197 -5.154 -9.124 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.231 -6.159 -8.128 1.00 0.00 H new ATOM 815 N GLU A 53 -8.675 -5.675 -4.702 1.00 0.00 N ATOM 816 CA GLU A 53 -9.165 -6.191 -3.429 1.00 0.00 C ATOM 817 C GLU A 53 -8.739 -5.287 -2.276 1.00 0.00 C ATOM 818 O GLU A 53 -7.635 -4.742 -2.277 1.00 0.00 O ATOM 819 CB GLU A 53 -8.647 -7.612 -3.196 1.00 0.00 C ATOM 820 CG GLU A 53 -9.216 -8.634 -4.166 1.00 0.00 C ATOM 821 CD GLU A 53 -8.902 -10.061 -3.760 1.00 0.00 C ATOM 822 OE1 GLU A 53 -7.766 -10.514 -4.017 1.00 0.00 O ATOM 823 OE2 GLU A 53 -9.791 -10.724 -3.187 1.00 0.00 O ATOM 0 H GLU A 53 -7.676 -5.472 -4.719 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.254 -6.211 -3.469 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.560 -7.611 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.890 -7.916 -2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -10.297 -8.507 -4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.815 -8.447 -5.162 1.00 0.00 H new ATOM 830 N GLN A 54 -9.623 -5.132 -1.295 1.00 0.00 N ATOM 831 CA GLN A 54 -9.339 -4.293 -0.137 1.00 0.00 C ATOM 832 C GLN A 54 -8.402 -5.004 0.833 1.00 0.00 C ATOM 833 O GLN A 54 -8.306 -6.231 0.834 1.00 0.00 O ATOM 834 CB GLN A 54 -10.639 -3.915 0.576 1.00 0.00 C ATOM 835 CG GLN A 54 -11.343 -2.716 -0.039 1.00 0.00 C ATOM 836 CD GLN A 54 -12.828 -2.694 0.262 1.00 0.00 C ATOM 837 OE1 GLN A 54 -13.358 -3.606 0.898 1.00 0.00 O ATOM 838 NE2 GLN A 54 -13.509 -1.649 -0.193 1.00 0.00 N ATOM 0 H GLN A 54 -10.541 -5.576 -1.279 1.00 0.00 H new ATOM 0 HA GLN A 54 -8.848 -3.385 -0.489 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -11.315 -4.770 0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.421 -3.701 1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -10.887 -1.800 0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.195 -2.727 -1.119 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.029 -0.916 -0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.512 -1.579 -0.020 1.00 0.00 H new ATOM 847 N GLY A 55 -7.711 -4.225 1.660 1.00 0.00 N ATOM 848 CA GLY A 55 -6.789 -4.797 2.623 1.00 0.00 C ATOM 849 C GLY A 55 -6.138 -3.746 3.500 1.00 0.00 C ATOM 850 O GLY A 55 -6.477 -2.564 3.419 1.00 0.00 O ATOM 0 H GLY A 55 -7.774 -3.207 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.322 -5.510 3.252 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.016 -5.354 2.094 1.00 0.00 H new ATOM 854 N LEU A 56 -5.204 -4.174 4.340 1.00 0.00 N ATOM 855 CA LEU A 56 -4.504 -3.261 5.237 1.00 0.00 C ATOM 856 C LEU A 56 -3.027 -3.163 4.872 1.00 0.00 C ATOM 857 O LEU A 56 -2.346 -4.178 4.722 1.00 0.00 O ATOM 858 CB LEU A 56 -4.653 -3.725 6.687 1.00 0.00 C ATOM 859 CG LEU A 56 -5.958 -3.338 7.385 1.00 0.00 C ATOM 860 CD1 LEU A 56 -6.188 -4.211 8.609 1.00 0.00 C ATOM 861 CD2 LEU A 56 -5.939 -1.867 7.774 1.00 0.00 C ATOM 0 H LEU A 56 -4.913 -5.148 4.419 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.951 -2.273 5.130 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.559 -4.811 6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.822 -3.320 7.264 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.781 -3.499 6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.121 -3.921 9.093 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -6.246 -5.256 8.305 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.362 -4.082 9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.875 -1.610 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.106 -1.681 8.452 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.822 -1.256 6.879 1.00 0.00 H new ATOM 873 N ILE A 57 -2.537 -1.936 4.732 1.00 0.00 N ATOM 874 CA ILE A 57 -1.139 -1.706 4.388 1.00 0.00 C ATOM 875 C ILE A 57 -0.526 -0.626 5.272 1.00 0.00 C ATOM 876 O ILE A 57 -1.228 0.248 5.782 1.00 0.00 O ATOM 877 CB ILE A 57 -0.983 -1.296 2.912 1.00 0.00 C ATOM 878 CG1 ILE A 57 -1.475 0.138 2.704 1.00 0.00 C ATOM 879 CG2 ILE A 57 -1.743 -2.258 2.011 1.00 0.00 C ATOM 880 CD1 ILE A 57 -1.143 0.699 1.339 1.00 0.00 C ATOM 0 H ILE A 57 -3.087 -1.086 4.851 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.614 -2.647 4.552 1.00 0.00 H new ATOM 0 HB ILE A 57 0.074 -1.340 2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.555 0.167 2.847 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.035 0.779 3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.623 -1.954 0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.351 -3.266 2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.801 -2.243 2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.522 1.718 1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.062 0.702 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.606 0.081 0.569 1.00 0.00 H new ATOM 892 N VAL A 58 0.790 -0.691 5.450 1.00 0.00 N ATOM 893 CA VAL A 58 1.500 0.283 6.270 1.00 0.00 C ATOM 894 C VAL A 58 1.987 1.458 5.429 1.00 0.00 C ATOM 895 O VAL A 58 2.346 1.294 4.264 1.00 0.00 O ATOM 896 CB VAL A 58 2.705 -0.357 6.985 1.00 0.00 C ATOM 897 CG1 VAL A 58 3.735 -0.834 5.972 1.00 0.00 C ATOM 898 CG2 VAL A 58 3.325 0.627 7.966 1.00 0.00 C ATOM 0 H VAL A 58 1.386 -1.408 5.037 1.00 0.00 H new ATOM 0 HA VAL A 58 0.793 0.643 7.017 1.00 0.00 H new ATOM 0 HB VAL A 58 2.355 -1.223 7.547 1.00 0.00 H new ATOM 0 HG11 VAL A 58 4.579 -1.283 6.495 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.281 -1.574 5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.084 0.013 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.175 0.159 8.463 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.662 1.513 7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.583 0.915 8.711 1.00 0.00 H new ATOM 908 N GLU A 59 1.996 2.645 6.030 1.00 0.00 N ATOM 909 CA GLU A 59 2.439 3.848 5.335 1.00 0.00 C ATOM 910 C GLU A 59 3.963 3.930 5.307 1.00 0.00 C ATOM 911 O GLU A 59 4.533 4.933 4.878 1.00 0.00 O ATOM 912 CB GLU A 59 1.863 5.094 6.010 1.00 0.00 C ATOM 913 CG GLU A 59 2.534 5.437 7.330 1.00 0.00 C ATOM 914 CD GLU A 59 2.377 6.899 7.702 1.00 0.00 C ATOM 915 OE1 GLU A 59 1.224 7.349 7.867 1.00 0.00 O ATOM 916 OE2 GLU A 59 3.408 7.592 7.828 1.00 0.00 O ATOM 0 H GLU A 59 1.702 2.798 6.995 1.00 0.00 H new ATOM 0 HA GLU A 59 2.076 3.799 4.308 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.960 5.942 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 59 0.797 4.944 6.182 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.110 4.817 8.120 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.595 5.194 7.268 1.00 0.00 H new ATOM 923 N ASP A 60 4.615 2.868 5.766 1.00 0.00 N ATOM 924 CA ASP A 60 6.072 2.818 5.794 1.00 0.00 C ATOM 925 C ASP A 60 6.611 2.022 4.609 1.00 0.00 C ATOM 926 O ASP A 60 7.809 2.047 4.324 1.00 0.00 O ATOM 927 CB ASP A 60 6.558 2.198 7.105 1.00 0.00 C ATOM 928 CG ASP A 60 5.959 2.875 8.322 1.00 0.00 C ATOM 929 OD1 ASP A 60 6.083 4.112 8.434 1.00 0.00 O ATOM 930 OD2 ASP A 60 5.367 2.166 9.163 1.00 0.00 O ATOM 0 H ASP A 60 4.158 2.030 6.124 1.00 0.00 H new ATOM 0 HA ASP A 60 6.447 3.839 5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.302 1.139 7.119 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.645 2.264 7.154 1.00 0.00 H new ATOM 935 N LEU A 61 5.719 1.315 3.924 1.00 0.00 N ATOM 936 CA LEU A 61 6.105 0.510 2.770 1.00 0.00 C ATOM 937 C LEU A 61 5.624 1.151 1.473 1.00 0.00 C ATOM 938 O LEU A 61 5.969 0.702 0.380 1.00 0.00 O ATOM 939 CB LEU A 61 5.534 -0.904 2.896 1.00 0.00 C ATOM 940 CG LEU A 61 6.341 -1.880 3.753 1.00 0.00 C ATOM 941 CD1 LEU A 61 5.537 -3.141 4.027 1.00 0.00 C ATOM 942 CD2 LEU A 61 7.659 -2.223 3.072 1.00 0.00 C ATOM 0 H LEU A 61 4.724 1.283 4.147 1.00 0.00 H new ATOM 0 HA LEU A 61 7.193 0.455 2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.529 -0.833 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.436 -1.325 1.895 1.00 0.00 H new ATOM 0 HG LEU A 61 6.561 -1.400 4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.128 -3.823 4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.621 -2.880 4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.286 -3.624 3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.221 -2.919 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.460 -2.683 2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.242 -1.313 2.928 1.00 0.00 H new ATOM 954 N VAL A 62 4.825 2.206 1.601 1.00 0.00 N ATOM 955 CA VAL A 62 4.298 2.912 0.439 1.00 0.00 C ATOM 956 C VAL A 62 4.668 4.390 0.480 1.00 0.00 C ATOM 957 O VAL A 62 5.160 4.889 1.492 1.00 0.00 O ATOM 958 CB VAL A 62 2.766 2.780 0.348 1.00 0.00 C ATOM 959 CG1 VAL A 62 2.356 1.315 0.335 1.00 0.00 C ATOM 960 CG2 VAL A 62 2.100 3.518 1.500 1.00 0.00 C ATOM 0 H VAL A 62 4.529 2.591 2.498 1.00 0.00 H new ATOM 0 HA VAL A 62 4.747 2.452 -0.441 1.00 0.00 H new ATOM 0 HB VAL A 62 2.434 3.234 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.270 1.242 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.805 0.819 -0.526 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.698 0.833 1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.018 3.415 1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.437 3.095 2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.368 4.574 1.459 1.00 0.00 H new ATOM 970 N GLU A 63 4.428 5.086 -0.627 1.00 0.00 N ATOM 971 CA GLU A 63 4.737 6.508 -0.717 1.00 0.00 C ATOM 972 C GLU A 63 3.520 7.300 -1.188 1.00 0.00 C ATOM 973 O GLU A 63 2.459 6.732 -1.444 1.00 0.00 O ATOM 974 CB GLU A 63 5.909 6.738 -1.673 1.00 0.00 C ATOM 975 CG GLU A 63 5.711 6.112 -3.043 1.00 0.00 C ATOM 976 CD GLU A 63 4.973 7.027 -4.001 1.00 0.00 C ATOM 977 OE1 GLU A 63 5.637 7.846 -4.670 1.00 0.00 O ATOM 978 OE2 GLU A 63 3.731 6.923 -4.082 1.00 0.00 O ATOM 0 H GLU A 63 4.021 4.688 -1.473 1.00 0.00 H new ATOM 0 HA GLU A 63 5.014 6.857 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 63 6.064 7.810 -1.792 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.816 6.332 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.683 5.857 -3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.156 5.180 -2.936 1.00 0.00 H new ATOM 985 N GLU A 64 3.683 8.615 -1.297 1.00 0.00 N ATOM 986 CA GLU A 64 2.598 9.485 -1.734 1.00 0.00 C ATOM 987 C GLU A 64 2.873 10.038 -3.130 1.00 0.00 C ATOM 988 O GLU A 64 3.958 10.554 -3.403 1.00 0.00 O ATOM 989 CB GLU A 64 2.408 10.637 -0.745 1.00 0.00 C ATOM 990 CG GLU A 64 3.497 11.694 -0.826 1.00 0.00 C ATOM 991 CD GLU A 64 3.365 12.750 0.254 1.00 0.00 C ATOM 992 OE1 GLU A 64 2.344 13.469 0.261 1.00 0.00 O ATOM 993 OE2 GLU A 64 4.284 12.857 1.094 1.00 0.00 O ATOM 0 H GLU A 64 4.556 9.101 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 64 1.684 8.893 -1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.442 11.107 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.378 10.234 0.268 1.00 0.00 H new ATOM 0 HG2 GLU A 64 4.472 11.213 -0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.461 12.173 -1.804 1.00 0.00 H new