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 156:sc= 0.478 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 -84:sc= 0.547 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS :FLIP no HD1:sc= -1.6 F(o=-2.9!,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -0.355 X(o=-0.36,f=-0.54) USER MOD Single : A 44 MET CE :methyl -123:sc= 0 (180deg=-0.00368) USER MOD Single : A 47 THR OG1 : rot 179:sc= -0.949 USER MOD Single : A 48 ASN : amide:sc= 0.0838 K(o=0.084,f=-8.5!) USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.00926 USER MOD Single : A 54 GLN : amide:sc= -3.26! C(o=-3.3!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -6.654 9.913 -0.855 1.00 0.00 N ATOM 67 CA ARG A 8 -5.199 9.892 -0.949 1.00 0.00 C ATOM 68 C ARG A 8 -4.722 8.677 -1.739 1.00 0.00 C ATOM 69 O ARG A 8 -5.115 7.546 -1.455 1.00 0.00 O ATOM 70 CB ARG A 8 -4.577 9.881 0.449 1.00 0.00 C ATOM 71 CG ARG A 8 -3.125 9.431 0.466 1.00 0.00 C ATOM 72 CD ARG A 8 -2.587 9.339 1.885 1.00 0.00 C ATOM 73 NE ARG A 8 -2.041 10.612 2.348 1.00 0.00 N ATOM 74 CZ ARG A 8 -2.780 11.575 2.887 1.00 0.00 C ATOM 75 NH1 ARG A 8 -4.087 11.411 3.032 1.00 0.00 N ATOM 76 NH2 ARG A 8 -2.210 12.706 3.284 1.00 0.00 N ATOM 0 HA ARG A 8 -4.881 10.793 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.643 10.882 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.160 9.222 1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.038 8.460 -0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.519 10.131 -0.109 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.386 9.022 2.555 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.811 8.574 1.930 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.038 10.770 2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.529 10.543 2.729 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.651 12.153 3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.204 12.836 3.175 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.778 13.445 3.698 1.00 0.00 H new ATOM 90 N ARG A 9 -3.873 8.920 -2.733 1.00 0.00 N ATOM 91 CA ARG A 9 -3.344 7.847 -3.565 1.00 0.00 C ATOM 92 C ARG A 9 -1.876 7.583 -3.244 1.00 0.00 C ATOM 93 O ARG A 9 -1.083 8.514 -3.107 1.00 0.00 O ATOM 94 CB ARG A 9 -3.499 8.198 -5.046 1.00 0.00 C ATOM 95 CG ARG A 9 -2.928 7.146 -5.984 1.00 0.00 C ATOM 96 CD ARG A 9 -3.637 7.157 -7.329 1.00 0.00 C ATOM 97 NE ARG A 9 -3.374 8.383 -8.077 1.00 0.00 N ATOM 98 CZ ARG A 9 -3.931 8.663 -9.250 1.00 0.00 C ATOM 99 NH1 ARG A 9 -4.779 7.809 -9.805 1.00 0.00 N ATOM 100 NH2 ARG A 9 -3.642 9.801 -9.869 1.00 0.00 N ATOM 0 H ARG A 9 -3.537 9.851 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.912 6.942 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.557 8.336 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.006 9.151 -5.239 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.863 7.327 -6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.024 6.160 -5.529 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.313 6.298 -7.916 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.711 7.051 -7.174 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.727 9.062 -7.677 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.005 6.934 -9.331 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.205 8.026 -10.706 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.991 10.462 -9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.070 10.015 -10.770 1.00 0.00 H new ATOM 114 N VAL A 10 -1.521 6.307 -3.126 1.00 0.00 N ATOM 115 CA VAL A 10 -0.149 5.921 -2.822 1.00 0.00 C ATOM 116 C VAL A 10 0.309 4.773 -3.714 1.00 0.00 C ATOM 117 O VAL A 10 -0.442 4.297 -4.565 1.00 0.00 O ATOM 118 CB VAL A 10 0.003 5.502 -1.347 1.00 0.00 C ATOM 119 CG1 VAL A 10 -0.038 6.722 -0.439 1.00 0.00 C ATOM 120 CG2 VAL A 10 -1.080 4.505 -0.963 1.00 0.00 C ATOM 0 H VAL A 10 -2.165 5.524 -3.236 1.00 0.00 H new ATOM 0 HA VAL A 10 0.475 6.795 -3.010 1.00 0.00 H new ATOM 0 HB VAL A 10 0.972 5.018 -1.222 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.071 6.407 0.599 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.776 7.398 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.991 7.237 -0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.958 4.220 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.060 4.961 -1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.999 3.619 -1.593 1.00 0.00 H new ATOM 130 N ARG A 11 1.547 4.332 -3.513 1.00 0.00 N ATOM 131 CA ARG A 11 2.106 3.240 -4.300 1.00 0.00 C ATOM 132 C ARG A 11 3.158 2.476 -3.501 1.00 0.00 C ATOM 133 O ARG A 11 3.896 3.062 -2.709 1.00 0.00 O ATOM 134 CB ARG A 11 2.724 3.778 -5.592 1.00 0.00 C ATOM 135 CG ARG A 11 3.776 2.860 -6.193 1.00 0.00 C ATOM 136 CD ARG A 11 4.063 3.216 -7.643 1.00 0.00 C ATOM 137 NE ARG A 11 5.421 2.850 -8.038 1.00 0.00 N ATOM 138 CZ ARG A 11 6.079 3.432 -9.034 1.00 0.00 C ATOM 139 NH1 ARG A 11 5.507 4.403 -9.733 1.00 0.00 N ATOM 140 NH2 ARG A 11 7.312 3.043 -9.333 1.00 0.00 N ATOM 0 H ARG A 11 2.181 4.714 -2.812 1.00 0.00 H new ATOM 0 HA ARG A 11 1.296 2.555 -4.550 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.932 3.938 -6.324 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.174 4.750 -5.392 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.695 2.929 -5.612 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.436 1.826 -6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.348 2.707 -8.290 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.919 4.287 -7.789 1.00 0.00 H new ATOM 0 HE ARG A 11 5.890 2.106 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.559 4.705 -9.506 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.015 4.848 -10.497 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.755 2.296 -8.798 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.817 3.491 -10.098 1.00 0.00 H new ATOM 154 N ALA A 12 3.219 1.166 -3.714 1.00 0.00 N ATOM 155 CA ALA A 12 4.181 0.323 -3.015 1.00 0.00 C ATOM 156 C ALA A 12 5.533 0.331 -3.720 1.00 0.00 C ATOM 157 O ALA A 12 5.658 -0.145 -4.848 1.00 0.00 O ATOM 158 CB ALA A 12 3.651 -1.099 -2.901 1.00 0.00 C ATOM 0 H ALA A 12 2.614 0.665 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 12 4.321 0.728 -2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.379 -1.718 -2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.713 -1.094 -2.346 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.481 -1.505 -3.898 1.00 0.00 H new ATOM 164 N ILE A 13 6.542 0.875 -3.048 1.00 0.00 N ATOM 165 CA ILE A 13 7.885 0.944 -3.611 1.00 0.00 C ATOM 166 C ILE A 13 8.636 -0.367 -3.404 1.00 0.00 C ATOM 167 O ILE A 13 9.700 -0.584 -3.986 1.00 0.00 O ATOM 168 CB ILE A 13 8.698 2.093 -2.987 1.00 0.00 C ATOM 169 CG1 ILE A 13 8.512 2.113 -1.468 1.00 0.00 C ATOM 170 CG2 ILE A 13 8.285 3.426 -3.594 1.00 0.00 C ATOM 171 CD1 ILE A 13 9.520 2.980 -0.747 1.00 0.00 C ATOM 0 H ILE A 13 6.455 1.274 -2.113 1.00 0.00 H new ATOM 0 HA ILE A 13 7.771 1.129 -4.679 1.00 0.00 H new ATOM 0 HB ILE A 13 9.754 1.929 -3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.508 2.469 -1.238 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.584 1.094 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.869 4.228 -3.142 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.465 3.408 -4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.225 3.599 -3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.328 2.946 0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.526 2.611 -0.947 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.434 4.008 -1.099 1.00 0.00 H new ATOM 183 N LEU A 14 8.076 -1.238 -2.573 1.00 0.00 N ATOM 184 CA LEU A 14 8.691 -2.530 -2.290 1.00 0.00 C ATOM 185 C LEU A 14 7.631 -3.614 -2.125 1.00 0.00 C ATOM 186 O LEU A 14 6.527 -3.368 -1.638 1.00 0.00 O ATOM 187 CB LEU A 14 9.549 -2.443 -1.026 1.00 0.00 C ATOM 188 CG LEU A 14 10.678 -1.412 -1.051 1.00 0.00 C ATOM 189 CD1 LEU A 14 11.172 -1.127 0.359 1.00 0.00 C ATOM 190 CD2 LEU A 14 11.821 -1.895 -1.931 1.00 0.00 C ATOM 0 H LEU A 14 7.197 -1.073 -2.083 1.00 0.00 H new ATOM 0 HA LEU A 14 9.326 -2.795 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.896 -2.217 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.984 -3.424 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 14 10.289 -0.485 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.975 -0.391 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.351 -0.737 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.545 -2.048 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.616 -1.149 -1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.209 -2.835 -1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.458 -2.047 -2.948 1.00 0.00 H new ATOM 202 N PRO A 15 7.973 -4.844 -2.537 1.00 0.00 N ATOM 203 CA PRO A 15 7.065 -5.991 -2.442 1.00 0.00 C ATOM 204 C PRO A 15 6.835 -6.432 -1.001 1.00 0.00 C ATOM 205 O PRO A 15 7.758 -6.426 -0.185 1.00 0.00 O ATOM 206 CB PRO A 15 7.793 -7.086 -3.226 1.00 0.00 C ATOM 207 CG PRO A 15 9.233 -6.713 -3.148 1.00 0.00 C ATOM 208 CD PRO A 15 9.271 -5.210 -3.126 1.00 0.00 C ATOM 0 HA PRO A 15 6.073 -5.758 -2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.615 -8.070 -2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.450 -7.127 -4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.696 -7.128 -2.253 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.784 -7.105 -4.003 1.00 0.00 H new ATOM 0 HD2 PRO A 15 10.103 -4.838 -2.528 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.389 -4.796 -4.128 1.00 0.00 H new ATOM 216 N TYR A 16 5.601 -6.813 -0.693 1.00 0.00 N ATOM 217 CA TYR A 16 5.250 -7.254 0.652 1.00 0.00 C ATOM 218 C TYR A 16 4.415 -8.531 0.606 1.00 0.00 C ATOM 219 O TYR A 16 3.602 -8.723 -0.299 1.00 0.00 O ATOM 220 CB TYR A 16 4.482 -6.156 1.388 1.00 0.00 C ATOM 221 CG TYR A 16 3.785 -6.639 2.640 1.00 0.00 C ATOM 222 CD1 TYR A 16 4.504 -6.912 3.797 1.00 0.00 C ATOM 223 CD2 TYR A 16 2.408 -6.823 2.666 1.00 0.00 C ATOM 224 CE1 TYR A 16 3.872 -7.354 4.943 1.00 0.00 C ATOM 225 CE2 TYR A 16 1.768 -7.264 3.807 1.00 0.00 C ATOM 226 CZ TYR A 16 2.504 -7.528 4.944 1.00 0.00 C ATOM 227 OH TYR A 16 1.869 -7.969 6.083 1.00 0.00 O ATOM 0 H TYR A 16 4.826 -6.826 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 16 6.174 -7.464 1.190 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.173 -5.356 1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.742 -5.727 0.713 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.575 -6.776 3.800 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.828 -6.617 1.778 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.446 -7.562 5.834 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.697 -7.402 3.810 1.00 0.00 H new ATOM 0 HH TYR A 16 0.931 -7.686 6.065 1.00 0.00 H new ATOM 237 N THR A 17 4.622 -9.401 1.589 1.00 0.00 N ATOM 238 CA THR A 17 3.890 -10.659 1.662 1.00 0.00 C ATOM 239 C THR A 17 2.804 -10.603 2.730 1.00 0.00 C ATOM 240 O THR A 17 3.089 -10.681 3.925 1.00 0.00 O ATOM 241 CB THR A 17 4.832 -11.840 1.966 1.00 0.00 C ATOM 242 OG1 THR A 17 5.873 -11.901 0.985 1.00 0.00 O ATOM 243 CG2 THR A 17 4.065 -13.154 1.981 1.00 0.00 C ATOM 0 H THR A 17 5.291 -9.257 2.346 1.00 0.00 H new ATOM 0 HA THR A 17 3.429 -10.813 0.687 1.00 0.00 H new ATOM 0 HB THR A 17 5.270 -11.682 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.468 -12.653 1.186 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.751 -13.973 2.198 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.292 -13.115 2.748 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.602 -13.316 1.008 1.00 0.00 H new ATOM 251 N LYS A 18 1.557 -10.466 2.292 1.00 0.00 N ATOM 252 CA LYS A 18 0.426 -10.400 3.211 1.00 0.00 C ATOM 253 C LYS A 18 0.562 -11.442 4.316 1.00 0.00 C ATOM 254 O LYS A 18 1.347 -12.384 4.203 1.00 0.00 O ATOM 255 CB LYS A 18 -0.886 -10.614 2.452 1.00 0.00 C ATOM 256 CG LYS A 18 -1.081 -12.038 1.963 1.00 0.00 C ATOM 257 CD LYS A 18 -2.533 -12.312 1.606 1.00 0.00 C ATOM 258 CE LYS A 18 -3.319 -12.806 2.811 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.589 -13.471 2.410 1.00 0.00 N ATOM 0 H LYS A 18 1.304 -10.398 1.306 1.00 0.00 H new ATOM 0 HA LYS A 18 0.418 -9.411 3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.719 -10.344 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.916 -9.938 1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.452 -12.213 1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.757 -12.736 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.992 -11.402 1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.579 -13.055 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.708 -13.505 3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.541 -11.966 3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.095 -13.793 3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.184 -12.797 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.376 -14.288 1.803 1.00 0.00 H new ATOM 273 N VAL A 19 -0.210 -11.269 5.385 1.00 0.00 N ATOM 274 CA VAL A 19 -0.177 -12.196 6.510 1.00 0.00 C ATOM 275 C VAL A 19 -1.418 -13.082 6.528 1.00 0.00 C ATOM 276 O VAL A 19 -2.536 -12.632 6.279 1.00 0.00 O ATOM 277 CB VAL A 19 -0.075 -11.447 7.852 1.00 0.00 C ATOM 278 CG1 VAL A 19 -0.118 -12.426 9.015 1.00 0.00 C ATOM 279 CG2 VAL A 19 1.192 -10.607 7.898 1.00 0.00 C ATOM 0 H VAL A 19 -0.866 -10.495 5.495 1.00 0.00 H new ATOM 0 HA VAL A 19 0.709 -12.818 6.382 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.931 -10.778 7.940 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.045 -11.878 9.955 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.057 -12.980 8.990 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.716 -13.123 8.935 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.248 -10.085 8.853 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.062 -11.254 7.787 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.176 -9.879 7.087 1.00 0.00 H new ATOM 289 N PRO A 20 -1.218 -14.374 6.829 1.00 0.00 N ATOM 290 CA PRO A 20 -2.309 -15.351 6.888 1.00 0.00 C ATOM 291 C PRO A 20 -3.234 -15.115 8.076 1.00 0.00 C ATOM 292 O PRO A 20 -2.798 -14.665 9.136 1.00 0.00 O ATOM 293 CB PRO A 20 -1.580 -16.689 7.034 1.00 0.00 C ATOM 294 CG PRO A 20 -0.274 -16.341 7.661 1.00 0.00 C ATOM 295 CD PRO A 20 0.089 -14.980 7.136 1.00 0.00 C ATOM 0 HA PRO A 20 -2.954 -15.296 6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.146 -17.382 7.656 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.439 -17.171 6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.354 -16.331 8.748 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.490 -17.075 7.404 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.639 -14.397 7.875 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.720 -15.046 6.249 1.00 0.00 H new ATOM 303 N ASP A 21 -4.514 -15.423 7.894 1.00 0.00 N ATOM 304 CA ASP A 21 -5.501 -15.247 8.953 1.00 0.00 C ATOM 305 C ASP A 21 -5.784 -13.767 9.191 1.00 0.00 C ATOM 306 O ASP A 21 -5.979 -13.335 10.328 1.00 0.00 O ATOM 307 CB ASP A 21 -5.014 -15.900 10.248 1.00 0.00 C ATOM 308 CG ASP A 21 -6.158 -16.304 11.158 1.00 0.00 C ATOM 309 OD1 ASP A 21 -6.678 -17.428 10.995 1.00 0.00 O ATOM 310 OD2 ASP A 21 -6.532 -15.496 12.033 1.00 0.00 O ATOM 0 H ASP A 21 -4.892 -15.796 7.023 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.426 -15.730 8.637 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.418 -16.780 10.006 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -4.360 -15.207 10.777 1.00 0.00 H new ATOM 315 N THR A 22 -5.803 -12.992 8.111 1.00 0.00 N ATOM 316 CA THR A 22 -6.060 -11.560 8.201 1.00 0.00 C ATOM 317 C THR A 22 -6.660 -11.026 6.906 1.00 0.00 C ATOM 318 O THR A 22 -6.657 -11.709 5.881 1.00 0.00 O ATOM 319 CB THR A 22 -4.771 -10.778 8.518 1.00 0.00 C ATOM 320 OG1 THR A 22 -3.945 -10.702 7.351 1.00 0.00 O ATOM 321 CG2 THR A 22 -4.001 -11.440 9.650 1.00 0.00 C ATOM 0 H THR A 22 -5.643 -13.333 7.163 1.00 0.00 H new ATOM 0 HA THR A 22 -6.773 -11.417 9.013 1.00 0.00 H new ATOM 0 HB THR A 22 -5.050 -9.772 8.831 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.402 -11.515 7.281 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.095 -10.870 9.856 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.623 -11.469 10.545 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.733 -12.456 9.362 1.00 0.00 H new ATOM 329 N ASP A 23 -7.173 -9.802 6.958 1.00 0.00 N ATOM 330 CA ASP A 23 -7.775 -9.175 5.787 1.00 0.00 C ATOM 331 C ASP A 23 -6.733 -8.396 4.991 1.00 0.00 C ATOM 332 O ASP A 23 -7.056 -7.417 4.319 1.00 0.00 O ATOM 333 CB ASP A 23 -8.913 -8.243 6.210 1.00 0.00 C ATOM 334 CG ASP A 23 -10.231 -8.975 6.370 1.00 0.00 C ATOM 335 OD1 ASP A 23 -10.625 -9.701 5.434 1.00 0.00 O ATOM 336 OD2 ASP A 23 -10.868 -8.821 7.433 1.00 0.00 O ATOM 0 H ASP A 23 -7.184 -9.224 7.798 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.178 -9.963 5.150 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.652 -7.760 7.152 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.027 -7.453 5.468 1.00 0.00 H new ATOM 341 N GLU A 24 -5.482 -8.839 5.072 1.00 0.00 N ATOM 342 CA GLU A 24 -4.392 -8.182 4.360 1.00 0.00 C ATOM 343 C GLU A 24 -4.248 -8.743 2.949 1.00 0.00 C ATOM 344 O GLU A 24 -4.595 -9.896 2.690 1.00 0.00 O ATOM 345 CB GLU A 24 -3.078 -8.351 5.125 1.00 0.00 C ATOM 346 CG GLU A 24 -3.125 -7.808 6.544 1.00 0.00 C ATOM 347 CD GLU A 24 -1.757 -7.758 7.195 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.750 -7.716 6.456 1.00 0.00 O ATOM 349 OE2 GLU A 24 -1.692 -7.760 8.442 1.00 0.00 O ATOM 0 H GLU A 24 -5.199 -9.649 5.623 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.627 -7.120 4.288 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.821 -9.410 5.158 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.282 -7.846 4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.554 -6.806 6.532 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.787 -8.431 7.146 1.00 0.00 H new ATOM 356 N ILE A 25 -3.734 -7.921 2.041 1.00 0.00 N ATOM 357 CA ILE A 25 -3.543 -8.335 0.656 1.00 0.00 C ATOM 358 C ILE A 25 -2.081 -8.208 0.241 1.00 0.00 C ATOM 359 O ILE A 25 -1.322 -7.441 0.832 1.00 0.00 O ATOM 360 CB ILE A 25 -4.412 -7.503 -0.305 1.00 0.00 C ATOM 361 CG1 ILE A 25 -4.017 -6.027 -0.237 1.00 0.00 C ATOM 362 CG2 ILE A 25 -5.886 -7.678 0.027 1.00 0.00 C ATOM 363 CD1 ILE A 25 -4.508 -5.215 -1.415 1.00 0.00 C ATOM 0 H ILE A 25 -3.442 -6.964 2.239 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.846 -9.380 0.594 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.244 -7.858 -1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.413 -5.595 0.682 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.931 -5.952 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.487 -7.084 -0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.158 -8.729 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.071 -7.347 1.049 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.191 -4.178 -1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.091 -5.622 -2.336 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.596 -5.259 -1.459 1.00 0.00 H new ATOM 375 N SER A 26 -1.694 -8.965 -0.781 1.00 0.00 N ATOM 376 CA SER A 26 -0.322 -8.939 -1.275 1.00 0.00 C ATOM 377 C SER A 26 -0.191 -7.992 -2.464 1.00 0.00 C ATOM 378 O SER A 26 -1.040 -7.976 -3.356 1.00 0.00 O ATOM 379 CB SER A 26 0.124 -10.346 -1.677 1.00 0.00 C ATOM 380 OG SER A 26 -0.253 -10.639 -3.011 1.00 0.00 O ATOM 0 H SER A 26 -2.311 -9.604 -1.283 1.00 0.00 H new ATOM 0 HA SER A 26 0.321 -8.577 -0.472 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.206 -10.431 -1.575 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.319 -11.078 -1.002 1.00 0.00 H new ATOM 0 HG SER A 26 0.045 -11.543 -3.244 1.00 0.00 H new ATOM 386 N PHE A 27 0.879 -7.204 -2.470 1.00 0.00 N ATOM 387 CA PHE A 27 1.122 -6.253 -3.549 1.00 0.00 C ATOM 388 C PHE A 27 2.576 -6.312 -4.008 1.00 0.00 C ATOM 389 O PHE A 27 3.438 -6.851 -3.312 1.00 0.00 O ATOM 390 CB PHE A 27 0.777 -4.834 -3.094 1.00 0.00 C ATOM 391 CG PHE A 27 1.227 -4.527 -1.694 1.00 0.00 C ATOM 392 CD1 PHE A 27 0.465 -4.917 -0.605 1.00 0.00 C ATOM 393 CD2 PHE A 27 2.414 -3.848 -1.468 1.00 0.00 C ATOM 394 CE1 PHE A 27 0.877 -4.635 0.683 1.00 0.00 C ATOM 395 CE2 PHE A 27 2.831 -3.563 -0.181 1.00 0.00 C ATOM 396 CZ PHE A 27 2.062 -3.958 0.896 1.00 0.00 C ATOM 0 H PHE A 27 1.592 -7.205 -1.740 1.00 0.00 H new ATOM 0 HA PHE A 27 0.482 -6.523 -4.389 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.235 -4.120 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.302 -4.692 -3.160 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.462 -5.448 -0.765 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.020 -3.538 -2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.273 -4.944 1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.757 -3.032 -0.018 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.386 -3.738 1.902 1.00 0.00 H new ATOM 406 N LEU A 28 2.841 -5.755 -5.185 1.00 0.00 N ATOM 407 CA LEU A 28 4.191 -5.744 -5.739 1.00 0.00 C ATOM 408 C LEU A 28 4.659 -4.317 -6.003 1.00 0.00 C ATOM 409 O LEU A 28 3.854 -3.388 -6.059 1.00 0.00 O ATOM 410 CB LEU A 28 4.238 -6.556 -7.034 1.00 0.00 C ATOM 411 CG LEU A 28 3.582 -7.937 -6.985 1.00 0.00 C ATOM 412 CD1 LEU A 28 3.318 -8.452 -8.391 1.00 0.00 C ATOM 413 CD2 LEU A 28 4.454 -8.915 -6.212 1.00 0.00 C ATOM 0 H LEU A 28 2.140 -5.305 -5.774 1.00 0.00 H new ATOM 0 HA LEU A 28 4.861 -6.197 -5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.757 -5.975 -7.821 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.282 -6.682 -7.323 1.00 0.00 H new ATOM 0 HG LEU A 28 2.627 -7.846 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.851 -9.435 -8.337 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.653 -7.763 -8.912 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.260 -8.527 -8.934 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.971 -9.892 -6.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.424 -9.002 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.592 -8.553 -5.193 1.00 0.00 H new ATOM 425 N LYS A 29 5.967 -4.150 -6.166 1.00 0.00 N ATOM 426 CA LYS A 29 6.545 -2.836 -6.428 1.00 0.00 C ATOM 427 C LYS A 29 5.897 -2.191 -7.649 1.00 0.00 C ATOM 428 O LYS A 29 5.952 -2.732 -8.752 1.00 0.00 O ATOM 429 CB LYS A 29 8.055 -2.954 -6.642 1.00 0.00 C ATOM 430 CG LYS A 29 8.714 -1.650 -7.057 1.00 0.00 C ATOM 431 CD LYS A 29 10.225 -1.791 -7.143 1.00 0.00 C ATOM 432 CE LYS A 29 10.923 -0.459 -6.917 1.00 0.00 C ATOM 433 NZ LYS A 29 12.364 -0.636 -6.587 1.00 0.00 N ATOM 0 H LYS A 29 6.648 -4.908 -6.121 1.00 0.00 H new ATOM 0 HA LYS A 29 6.355 -2.204 -5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.518 -3.308 -5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.248 -3.708 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.322 -1.335 -8.024 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.461 -0.869 -6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.567 -2.513 -6.401 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.500 -2.185 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.828 0.157 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.428 0.077 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.803 0.295 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.454 -1.202 -5.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.842 -1.125 -7.371 1.00 0.00 H new ATOM 447 N GLY A 30 5.283 -1.029 -7.443 1.00 0.00 N ATOM 448 CA GLY A 30 4.635 -0.329 -8.536 1.00 0.00 C ATOM 449 C GLY A 30 3.123 -0.371 -8.437 1.00 0.00 C ATOM 450 O GLY A 30 2.432 0.458 -9.029 1.00 0.00 O ATOM 0 H GLY A 30 5.223 -0.561 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.967 0.709 -8.546 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.946 -0.772 -9.482 1.00 0.00 H new ATOM 454 N ASP A 31 2.608 -1.339 -7.688 1.00 0.00 N ATOM 455 CA ASP A 31 1.168 -1.487 -7.513 1.00 0.00 C ATOM 456 C ASP A 31 0.583 -0.282 -6.783 1.00 0.00 C ATOM 457 O ASP A 31 1.007 0.052 -5.677 1.00 0.00 O ATOM 458 CB ASP A 31 0.855 -2.768 -6.739 1.00 0.00 C ATOM 459 CG ASP A 31 0.945 -4.007 -7.608 1.00 0.00 C ATOM 460 OD1 ASP A 31 2.049 -4.580 -7.711 1.00 0.00 O ATOM 461 OD2 ASP A 31 -0.089 -4.402 -8.187 1.00 0.00 O ATOM 0 H ASP A 31 3.166 -2.034 -7.192 1.00 0.00 H new ATOM 0 HA ASP A 31 0.712 -1.548 -8.501 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.549 -2.863 -5.904 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.147 -2.697 -6.315 1.00 0.00 H new ATOM 466 N MET A 32 -0.392 0.368 -7.411 1.00 0.00 N ATOM 467 CA MET A 32 -1.035 1.536 -6.821 1.00 0.00 C ATOM 468 C MET A 32 -2.178 1.120 -5.900 1.00 0.00 C ATOM 469 O MET A 32 -2.583 -0.042 -5.882 1.00 0.00 O ATOM 470 CB MET A 32 -1.560 2.464 -7.918 1.00 0.00 C ATOM 471 CG MET A 32 -0.497 3.383 -8.497 1.00 0.00 C ATOM 472 SD MET A 32 -0.860 3.885 -10.191 1.00 0.00 S ATOM 473 CE MET A 32 -0.544 5.645 -10.097 1.00 0.00 C ATOM 0 H MET A 32 -0.754 0.105 -8.328 1.00 0.00 H new ATOM 0 HA MET A 32 -0.291 2.070 -6.229 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.983 1.861 -8.721 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.371 3.070 -7.513 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.409 4.270 -7.870 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.468 2.877 -8.471 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.725 6.100 -11.071 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.207 6.095 -9.358 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.493 5.813 -9.805 1.00 0.00 H new ATOM 483 N PHE A 33 -2.694 2.077 -5.136 1.00 0.00 N ATOM 484 CA PHE A 33 -3.790 1.810 -4.211 1.00 0.00 C ATOM 485 C PHE A 33 -4.669 3.045 -4.038 1.00 0.00 C ATOM 486 O PHE A 33 -4.352 4.121 -4.545 1.00 0.00 O ATOM 487 CB PHE A 33 -3.242 1.365 -2.854 1.00 0.00 C ATOM 488 CG PHE A 33 -2.118 0.374 -2.956 1.00 0.00 C ATOM 489 CD1 PHE A 33 -2.380 -0.983 -3.052 1.00 0.00 C ATOM 490 CD2 PHE A 33 -0.799 0.800 -2.955 1.00 0.00 C ATOM 491 CE1 PHE A 33 -1.347 -1.897 -3.147 1.00 0.00 C ATOM 492 CE2 PHE A 33 0.237 -0.109 -3.050 1.00 0.00 C ATOM 493 CZ PHE A 33 -0.037 -1.460 -3.145 1.00 0.00 C ATOM 0 H PHE A 33 -2.371 3.045 -5.139 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.399 1.009 -4.629 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.894 2.241 -2.307 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -4.051 0.925 -2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.402 -1.331 -3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -0.579 1.855 -2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -1.564 -2.952 -3.223 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.260 0.236 -3.050 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.771 -2.172 -3.218 1.00 0.00 H new ATOM 503 N ILE A 34 -5.774 2.881 -3.319 1.00 0.00 N ATOM 504 CA ILE A 34 -6.698 3.982 -3.078 1.00 0.00 C ATOM 505 C ILE A 34 -7.042 4.097 -1.597 1.00 0.00 C ATOM 506 O ILE A 34 -8.043 3.547 -1.136 1.00 0.00 O ATOM 507 CB ILE A 34 -8.000 3.811 -3.884 1.00 0.00 C ATOM 508 CG1 ILE A 34 -7.684 3.623 -5.369 1.00 0.00 C ATOM 509 CG2 ILE A 34 -8.912 5.010 -3.678 1.00 0.00 C ATOM 510 CD1 ILE A 34 -8.878 3.189 -6.190 1.00 0.00 C ATOM 0 H ILE A 34 -6.051 1.997 -2.893 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.195 4.893 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.518 2.921 -3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.297 4.559 -5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.893 2.881 -5.473 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.827 4.874 -4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.159 5.102 -2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.404 5.915 -4.012 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.581 3.075 -7.232 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.252 2.237 -5.813 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.663 3.942 -6.117 1.00 0.00 H new ATOM 522 N VAL A 35 -6.207 4.817 -0.855 1.00 0.00 N ATOM 523 CA VAL A 35 -6.423 5.007 0.574 1.00 0.00 C ATOM 524 C VAL A 35 -7.841 5.492 0.855 1.00 0.00 C ATOM 525 O VAL A 35 -8.211 6.608 0.491 1.00 0.00 O ATOM 526 CB VAL A 35 -5.421 6.017 1.164 1.00 0.00 C ATOM 527 CG1 VAL A 35 -5.532 6.055 2.681 1.00 0.00 C ATOM 528 CG2 VAL A 35 -4.003 5.674 0.733 1.00 0.00 C ATOM 0 H VAL A 35 -5.374 5.279 -1.220 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.272 4.037 1.049 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.663 7.009 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.817 6.774 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.542 6.352 2.965 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.317 5.066 3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.308 6.398 1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.747 4.675 1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.936 5.703 -0.355 1.00 0.00 H new ATOM 538 N HIS A 36 -8.632 4.644 1.507 1.00 0.00 N ATOM 539 CA HIS A 36 -10.010 4.987 1.839 1.00 0.00 C ATOM 540 C HIS A 36 -10.152 5.287 3.328 1.00 0.00 C ATOM 541 O HIS A 36 -10.780 6.272 3.715 1.00 0.00 O ATOM 542 CB HIS A 36 -10.950 3.847 1.444 1.00 0.00 C ATOM 543 CG HIS A 36 -11.012 3.605 -0.033 1.00 0.00 C ATOM 544 ND1 HIS A 36 -10.466 2.627 -0.793 1.00 0.00 N flip ATOM 545 CD2 HIS A 36 -11.698 4.426 -0.902 1.00 0.00 C flip ATOM 546 CE1 HIS A 36 -10.830 2.872 -2.094 1.00 0.00 C flip ATOM 547 NE2 HIS A 36 -11.573 3.964 -2.133 1.00 0.00 N flip ATOM 0 H HIS A 36 -8.342 3.716 1.815 1.00 0.00 H new ATOM 0 HA HIS A 36 -10.281 5.882 1.279 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.626 2.932 1.940 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -11.952 4.071 1.809 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -12.252 5.310 -0.620 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.554 2.270 -2.947 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.980 4.379 -2.971 1.00 0.00 H new ATOM 555 N ASN A 37 -9.566 4.430 4.158 1.00 0.00 N ATOM 556 CA ASN A 37 -9.629 4.603 5.604 1.00 0.00 C ATOM 557 C ASN A 37 -8.265 4.994 6.165 1.00 0.00 C ATOM 558 O ASN A 37 -7.272 4.301 5.947 1.00 0.00 O ATOM 559 CB ASN A 37 -10.117 3.316 6.272 1.00 0.00 C ATOM 560 CG ASN A 37 -10.800 3.577 7.601 1.00 0.00 C ATOM 561 OD1 ASN A 37 -11.616 4.491 7.723 1.00 0.00 O ATOM 562 ND2 ASN A 37 -10.470 2.772 8.604 1.00 0.00 N ATOM 0 H ASN A 37 -9.042 3.609 3.854 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.334 5.406 5.818 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -10.810 2.804 5.605 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.271 2.647 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.898 2.898 9.521 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.789 2.027 8.457 1.00 0.00 H new ATOM 569 N GLU A 38 -8.226 6.109 6.889 1.00 0.00 N ATOM 570 CA GLU A 38 -6.984 6.592 7.480 1.00 0.00 C ATOM 571 C GLU A 38 -6.904 6.219 8.958 1.00 0.00 C ATOM 572 O GLU A 38 -7.519 6.864 9.807 1.00 0.00 O ATOM 573 CB GLU A 38 -6.873 8.109 7.319 1.00 0.00 C ATOM 574 CG GLU A 38 -6.725 8.559 5.876 1.00 0.00 C ATOM 575 CD GLU A 38 -6.356 10.025 5.756 1.00 0.00 C ATOM 576 OE1 GLU A 38 -6.645 10.789 6.701 1.00 0.00 O ATOM 577 OE2 GLU A 38 -5.779 10.408 4.717 1.00 0.00 O ATOM 0 H GLU A 38 -9.040 6.694 7.080 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.154 6.117 6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.759 8.577 7.748 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.016 8.465 7.891 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.960 7.955 5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.660 8.379 5.346 1.00 0.00 H new ATOM 584 N LEU A 39 -6.142 5.173 9.257 1.00 0.00 N ATOM 585 CA LEU A 39 -5.980 4.712 10.632 1.00 0.00 C ATOM 586 C LEU A 39 -4.747 5.337 11.275 1.00 0.00 C ATOM 587 O LEU A 39 -3.852 5.820 10.582 1.00 0.00 O ATOM 588 CB LEU A 39 -5.871 3.186 10.670 1.00 0.00 C ATOM 589 CG LEU A 39 -6.965 2.417 9.929 1.00 0.00 C ATOM 590 CD1 LEU A 39 -6.425 1.096 9.402 1.00 0.00 C ATOM 591 CD2 LEU A 39 -8.161 2.181 10.839 1.00 0.00 C ATOM 0 H LEU A 39 -5.626 4.628 8.566 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.858 5.022 11.198 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.906 2.900 10.251 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.873 2.867 11.712 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.293 3.017 9.080 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.218 0.562 8.877 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.601 1.288 8.715 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.069 0.490 10.235 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.930 1.632 10.295 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.848 1.602 11.708 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.563 3.139 11.167 1.00 0.00 H new ATOM 603 N GLU A 40 -4.706 5.323 12.603 1.00 0.00 N ATOM 604 CA GLU A 40 -3.581 5.888 13.339 1.00 0.00 C ATOM 605 C GLU A 40 -2.516 4.828 13.603 1.00 0.00 C ATOM 606 O GLU A 40 -1.320 5.087 13.469 1.00 0.00 O ATOM 607 CB GLU A 40 -4.059 6.488 14.663 1.00 0.00 C ATOM 608 CG GLU A 40 -4.661 7.875 14.520 1.00 0.00 C ATOM 609 CD GLU A 40 -3.609 8.957 14.373 1.00 0.00 C ATOM 610 OE1 GLU A 40 -2.664 8.762 13.580 1.00 0.00 O ATOM 611 OE2 GLU A 40 -3.730 9.999 15.051 1.00 0.00 O ATOM 0 H GLU A 40 -5.439 4.927 13.192 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.140 6.677 12.729 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.800 5.823 15.107 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.218 6.536 15.355 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.319 7.893 13.651 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.278 8.090 15.392 1.00 0.00 H new ATOM 618 N ASP A 41 -2.960 3.633 13.980 1.00 0.00 N ATOM 619 CA ASP A 41 -2.046 2.533 14.262 1.00 0.00 C ATOM 620 C ASP A 41 -0.886 2.521 13.272 1.00 0.00 C ATOM 621 O ASP A 41 0.198 2.025 13.575 1.00 0.00 O ATOM 622 CB ASP A 41 -2.790 1.198 14.211 1.00 0.00 C ATOM 623 CG ASP A 41 -4.092 1.230 14.987 1.00 0.00 C ATOM 624 OD1 ASP A 41 -4.038 1.276 16.233 1.00 0.00 O ATOM 625 OD2 ASP A 41 -5.165 1.208 14.347 1.00 0.00 O ATOM 0 H ASP A 41 -3.947 3.402 14.097 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.642 2.677 15.264 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.996 0.940 13.172 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.150 0.413 14.614 1.00 0.00 H new ATOM 630 N GLY A 42 -1.123 3.071 12.084 1.00 0.00 N ATOM 631 CA GLY A 42 -0.089 3.112 11.067 1.00 0.00 C ATOM 632 C GLY A 42 -0.520 2.446 9.775 1.00 0.00 C ATOM 633 O GLY A 42 0.260 2.351 8.828 1.00 0.00 O ATOM 0 H GLY A 42 -2.012 3.488 11.809 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.178 4.150 10.866 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.807 2.620 11.444 1.00 0.00 H new ATOM 637 N TRP A 43 -1.764 1.983 9.737 1.00 0.00 N ATOM 638 CA TRP A 43 -2.296 1.320 8.552 1.00 0.00 C ATOM 639 C TRP A 43 -3.326 2.201 7.852 1.00 0.00 C ATOM 640 O TRP A 43 -3.709 3.251 8.366 1.00 0.00 O ATOM 641 CB TRP A 43 -2.927 -0.020 8.932 1.00 0.00 C ATOM 642 CG TRP A 43 -1.955 -0.980 9.548 1.00 0.00 C ATOM 643 CD1 TRP A 43 -1.311 -0.840 10.744 1.00 0.00 C ATOM 644 CD2 TRP A 43 -1.516 -2.227 8.998 1.00 0.00 C ATOM 645 NE1 TRP A 43 -0.498 -1.924 10.971 1.00 0.00 N ATOM 646 CE2 TRP A 43 -0.607 -2.790 9.915 1.00 0.00 C ATOM 647 CE3 TRP A 43 -1.804 -2.924 7.821 1.00 0.00 C ATOM 648 CZ2 TRP A 43 0.016 -4.015 9.689 1.00 0.00 C ATOM 649 CZ3 TRP A 43 -1.186 -4.139 7.598 1.00 0.00 C ATOM 650 CH2 TRP A 43 -0.285 -4.675 8.528 1.00 0.00 C ATOM 0 H TRP A 43 -2.423 2.054 10.512 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.470 1.142 7.864 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.745 0.157 9.631 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -3.361 -0.475 8.042 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.424 -0.000 11.413 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.091 -2.062 11.792 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.498 -2.520 7.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.711 -4.429 10.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.401 -4.685 6.691 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.181 -5.628 8.325 1.00 0.00 H new ATOM 661 N MET A 44 -3.772 1.765 6.679 1.00 0.00 N ATOM 662 CA MET A 44 -4.759 2.514 5.910 1.00 0.00 C ATOM 663 C MET A 44 -5.519 1.595 4.959 1.00 0.00 C ATOM 664 O MET A 44 -4.921 0.928 4.116 1.00 0.00 O ATOM 665 CB MET A 44 -4.079 3.635 5.121 1.00 0.00 C ATOM 666 CG MET A 44 -3.030 4.391 5.920 1.00 0.00 C ATOM 667 SD MET A 44 -2.235 5.695 4.963 1.00 0.00 S ATOM 668 CE MET A 44 -1.050 4.745 4.014 1.00 0.00 C ATOM 0 H MET A 44 -3.466 0.897 6.240 1.00 0.00 H new ATOM 0 HA MET A 44 -5.471 2.952 6.609 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.611 3.211 4.233 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.838 4.338 4.777 1.00 0.00 H new ATOM 0 HG2 MET A 44 -3.496 4.827 6.804 1.00 0.00 H new ATOM 0 HG3 MET A 44 -2.273 3.691 6.272 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.046 5.125 4.201 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.103 3.697 4.310 1.00 0.00 H new ATOM 0 HE3 MET A 44 -1.279 4.834 2.952 1.00 0.00 H new ATOM 678 N TRP A 45 -6.839 1.566 5.101 1.00 0.00 N ATOM 679 CA TRP A 45 -7.680 0.728 4.254 1.00 0.00 C ATOM 680 C TRP A 45 -7.569 1.146 2.792 1.00 0.00 C ATOM 681 O TRP A 45 -8.258 2.063 2.345 1.00 0.00 O ATOM 682 CB TRP A 45 -9.138 0.806 4.711 1.00 0.00 C ATOM 683 CG TRP A 45 -10.028 -0.190 4.031 1.00 0.00 C ATOM 684 CD1 TRP A 45 -10.704 -0.018 2.857 1.00 0.00 C ATOM 685 CD2 TRP A 45 -10.339 -1.511 4.486 1.00 0.00 C ATOM 686 NE1 TRP A 45 -11.417 -1.153 2.555 1.00 0.00 N ATOM 687 CE2 TRP A 45 -11.209 -2.084 3.538 1.00 0.00 C ATOM 688 CE3 TRP A 45 -9.966 -2.267 5.600 1.00 0.00 C ATOM 689 CZ2 TRP A 45 -11.711 -3.376 3.673 1.00 0.00 C ATOM 690 CZ3 TRP A 45 -10.465 -3.549 5.734 1.00 0.00 C ATOM 691 CH2 TRP A 45 -11.329 -4.093 4.774 1.00 0.00 C ATOM 0 H TRP A 45 -7.350 2.113 5.794 1.00 0.00 H new ATOM 0 HA TRP A 45 -7.333 -0.301 4.345 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.183 0.646 5.788 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.517 1.810 4.522 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -10.681 0.878 2.255 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -12.006 -1.282 1.732 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -9.299 -1.857 6.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -12.378 -3.797 2.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -10.184 -4.141 6.593 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -11.701 -5.098 4.906 1.00 0.00 H new ATOM 702 N VAL A 46 -6.698 0.469 2.052 1.00 0.00 N ATOM 703 CA VAL A 46 -6.498 0.770 0.639 1.00 0.00 C ATOM 704 C VAL A 46 -6.972 -0.381 -0.241 1.00 0.00 C ATOM 705 O VAL A 46 -7.345 -1.445 0.256 1.00 0.00 O ATOM 706 CB VAL A 46 -5.017 1.061 0.332 1.00 0.00 C ATOM 707 CG1 VAL A 46 -4.426 1.990 1.380 1.00 0.00 C ATOM 708 CG2 VAL A 46 -4.226 -0.236 0.250 1.00 0.00 C ATOM 0 H VAL A 46 -6.119 -0.292 2.407 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.089 1.659 0.418 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.956 1.560 -0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.379 2.184 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.977 2.931 1.385 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.498 1.523 2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.182 -0.012 0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.293 -0.764 1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.635 -0.862 -0.542 1.00 0.00 H new ATOM 718 N THR A 47 -6.955 -0.162 -1.552 1.00 0.00 N ATOM 719 CA THR A 47 -7.384 -1.181 -2.502 1.00 0.00 C ATOM 720 C THR A 47 -6.445 -1.244 -3.701 1.00 0.00 C ATOM 721 O THR A 47 -6.285 -0.266 -4.429 1.00 0.00 O ATOM 722 CB THR A 47 -8.817 -0.916 -3.001 1.00 0.00 C ATOM 723 OG1 THR A 47 -9.713 -0.815 -1.888 1.00 0.00 O ATOM 724 CG2 THR A 47 -9.280 -2.026 -3.932 1.00 0.00 C ATOM 0 H THR A 47 -6.649 0.712 -1.980 1.00 0.00 H new ATOM 0 HA THR A 47 -7.361 -2.135 -1.975 1.00 0.00 H new ATOM 0 HB THR A 47 -8.817 0.024 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.619 -0.629 -2.213 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.294 -1.817 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.613 -2.081 -4.793 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.264 -2.977 -3.400 1.00 0.00 H new ATOM 732 N ASN A 48 -5.826 -2.403 -3.901 1.00 0.00 N ATOM 733 CA ASN A 48 -4.902 -2.595 -5.013 1.00 0.00 C ATOM 734 C ASN A 48 -5.631 -2.497 -6.349 1.00 0.00 C ATOM 735 O ASN A 48 -6.717 -3.053 -6.518 1.00 0.00 O ATOM 736 CB ASN A 48 -4.205 -3.952 -4.897 1.00 0.00 C ATOM 737 CG ASN A 48 -2.877 -3.985 -5.628 1.00 0.00 C ATOM 738 OD1 ASN A 48 -2.734 -3.404 -6.704 1.00 0.00 O ATOM 739 ND2 ASN A 48 -1.898 -4.668 -5.047 1.00 0.00 N ATOM 0 H ASN A 48 -5.948 -3.224 -3.307 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.152 -1.805 -4.970 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -4.043 -4.185 -3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -4.857 -4.728 -5.299 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.983 -4.726 -5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.061 -5.134 -4.155 1.00 0.00 H new ATOM 746 N LEU A 49 -5.027 -1.788 -7.296 1.00 0.00 N ATOM 747 CA LEU A 49 -5.617 -1.618 -8.619 1.00 0.00 C ATOM 748 C LEU A 49 -5.296 -2.809 -9.516 1.00 0.00 C ATOM 749 O LEU A 49 -5.876 -2.963 -10.591 1.00 0.00 O ATOM 750 CB LEU A 49 -5.109 -0.327 -9.264 1.00 0.00 C ATOM 751 CG LEU A 49 -5.602 0.977 -8.635 1.00 0.00 C ATOM 752 CD1 LEU A 49 -5.085 2.175 -9.416 1.00 0.00 C ATOM 753 CD2 LEU A 49 -7.123 0.996 -8.571 1.00 0.00 C ATOM 0 H LEU A 49 -4.129 -1.321 -7.172 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.699 -1.557 -8.502 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.019 -0.333 -9.232 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.397 -0.332 -10.315 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.214 1.037 -7.618 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.446 3.094 -8.954 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.995 2.170 -9.411 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.443 2.121 -10.444 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -7.457 1.931 -8.121 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.531 0.913 -9.578 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.472 0.158 -7.968 1.00 0.00 H new ATOM 765 N ARG A 50 -4.370 -3.649 -9.066 1.00 0.00 N ATOM 766 CA ARG A 50 -3.972 -4.827 -9.828 1.00 0.00 C ATOM 767 C ARG A 50 -4.951 -5.976 -9.602 1.00 0.00 C ATOM 768 O ARG A 50 -5.431 -6.593 -10.554 1.00 0.00 O ATOM 769 CB ARG A 50 -2.559 -5.261 -9.435 1.00 0.00 C ATOM 770 CG ARG A 50 -2.155 -6.609 -10.010 1.00 0.00 C ATOM 771 CD ARG A 50 -1.099 -7.287 -9.150 1.00 0.00 C ATOM 772 NE ARG A 50 0.253 -6.883 -9.525 1.00 0.00 N ATOM 773 CZ ARG A 50 0.942 -7.448 -10.510 1.00 0.00 C ATOM 774 NH1 ARG A 50 0.408 -8.435 -11.217 1.00 0.00 N ATOM 775 NH2 ARG A 50 2.168 -7.025 -10.791 1.00 0.00 N ATOM 0 H ARG A 50 -3.881 -3.536 -8.178 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.983 -4.566 -10.886 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.849 -4.505 -9.770 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.490 -5.303 -8.348 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.032 -7.252 -10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.771 -6.474 -11.021 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.273 -7.043 -8.102 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.194 -8.369 -9.245 1.00 0.00 H new ATOM 0 HE ARG A 50 0.692 -6.126 -9.002 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.535 -8.762 -11.005 1.00 0.00 H new ATOM 0 HH12 ARG A 50 0.940 -8.867 -11.973 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.582 -6.265 -10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.696 -7.459 -11.548 1.00 0.00 H new ATOM 789 N THR A 51 -5.242 -6.259 -8.336 1.00 0.00 N ATOM 790 CA THR A 51 -6.161 -7.334 -7.985 1.00 0.00 C ATOM 791 C THR A 51 -7.543 -6.787 -7.646 1.00 0.00 C ATOM 792 O THR A 51 -8.500 -7.546 -7.492 1.00 0.00 O ATOM 793 CB THR A 51 -5.638 -8.152 -6.790 1.00 0.00 C ATOM 794 OG1 THR A 51 -5.814 -7.414 -5.576 1.00 0.00 O ATOM 795 CG2 THR A 51 -4.167 -8.496 -6.972 1.00 0.00 C ATOM 0 H THR A 51 -4.854 -5.758 -7.537 1.00 0.00 H new ATOM 0 HA THR A 51 -6.234 -7.984 -8.857 1.00 0.00 H new ATOM 0 HB THR A 51 -6.208 -9.080 -6.736 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.480 -7.942 -4.821 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.820 -9.074 -6.115 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.041 -9.083 -7.881 1.00 0.00 H new ATOM 0 HG23 THR A 51 -3.585 -7.577 -7.050 1.00 0.00 H new ATOM 803 N ASP A 52 -7.640 -5.467 -7.531 1.00 0.00 N ATOM 804 CA ASP A 52 -8.906 -4.819 -7.212 1.00 0.00 C ATOM 805 C ASP A 52 -9.473 -5.350 -5.899 1.00 0.00 C ATOM 806 O ASP A 52 -10.681 -5.546 -5.769 1.00 0.00 O ATOM 807 CB ASP A 52 -9.914 -5.035 -8.342 1.00 0.00 C ATOM 808 CG ASP A 52 -10.907 -3.895 -8.459 1.00 0.00 C ATOM 809 OD1 ASP A 52 -10.464 -2.735 -8.593 1.00 0.00 O ATOM 810 OD2 ASP A 52 -12.126 -4.162 -8.414 1.00 0.00 O ATOM 0 H ASP A 52 -6.857 -4.825 -7.654 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.721 -3.751 -7.101 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -9.379 -5.145 -9.285 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.453 -5.966 -8.170 1.00 0.00 H new ATOM 815 N GLU A 53 -8.593 -5.582 -4.931 1.00 0.00 N ATOM 816 CA GLU A 53 -9.006 -6.094 -3.629 1.00 0.00 C ATOM 817 C GLU A 53 -8.718 -5.077 -2.528 1.00 0.00 C ATOM 818 O GLU A 53 -7.827 -4.239 -2.663 1.00 0.00 O ATOM 819 CB GLU A 53 -8.290 -7.411 -3.323 1.00 0.00 C ATOM 820 CG GLU A 53 -8.759 -8.572 -4.183 1.00 0.00 C ATOM 821 CD GLU A 53 -10.061 -9.174 -3.691 1.00 0.00 C ATOM 822 OE1 GLU A 53 -10.298 -9.153 -2.465 1.00 0.00 O ATOM 823 OE2 GLU A 53 -10.843 -9.665 -4.532 1.00 0.00 O ATOM 0 H GLU A 53 -7.590 -5.424 -5.023 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.081 -6.273 -3.662 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.218 -7.274 -3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.442 -7.662 -2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.886 -8.230 -5.210 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.989 -9.343 -4.197 1.00 0.00 H new ATOM 830 N GLN A 54 -9.478 -5.158 -1.442 1.00 0.00 N ATOM 831 CA GLN A 54 -9.305 -4.245 -0.318 1.00 0.00 C ATOM 832 C GLN A 54 -8.605 -4.939 0.845 1.00 0.00 C ATOM 833 O GLN A 54 -8.623 -6.164 0.952 1.00 0.00 O ATOM 834 CB GLN A 54 -10.660 -3.701 0.138 1.00 0.00 C ATOM 835 CG GLN A 54 -11.570 -3.293 -1.010 1.00 0.00 C ATOM 836 CD GLN A 54 -12.067 -4.481 -1.811 1.00 0.00 C ATOM 837 OE1 GLN A 54 -11.710 -4.651 -2.977 1.00 0.00 O ATOM 838 NE2 GLN A 54 -12.895 -5.310 -1.188 1.00 0.00 N ATOM 0 H GLN A 54 -10.220 -5.846 -1.316 1.00 0.00 H new ATOM 0 HA GLN A 54 -8.681 -3.415 -0.650 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -11.163 -4.459 0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.497 -2.839 0.785 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.424 -2.744 -0.614 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.032 -2.613 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.164 -5.130 -0.221 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -13.262 -6.127 -1.676 1.00 0.00 H new ATOM 847 N GLY A 55 -7.987 -4.146 1.716 1.00 0.00 N ATOM 848 CA GLY A 55 -7.289 -4.703 2.860 1.00 0.00 C ATOM 849 C GLY A 55 -6.584 -3.641 3.681 1.00 0.00 C ATOM 850 O GLY A 55 -6.914 -2.458 3.595 1.00 0.00 O ATOM 0 H GLY A 55 -7.958 -3.129 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.000 -5.234 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.559 -5.436 2.515 1.00 0.00 H new ATOM 854 N LEU A 56 -5.612 -4.064 4.482 1.00 0.00 N ATOM 855 CA LEU A 56 -4.859 -3.142 5.325 1.00 0.00 C ATOM 856 C LEU A 56 -3.367 -3.221 5.021 1.00 0.00 C ATOM 857 O LEU A 56 -2.783 -4.305 5.008 1.00 0.00 O ATOM 858 CB LEU A 56 -5.108 -3.451 6.802 1.00 0.00 C ATOM 859 CG LEU A 56 -6.541 -3.251 7.298 1.00 0.00 C ATOM 860 CD1 LEU A 56 -6.823 -4.151 8.491 1.00 0.00 C ATOM 861 CD2 LEU A 56 -6.782 -1.793 7.658 1.00 0.00 C ATOM 0 H LEU A 56 -5.327 -5.040 4.565 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.201 -2.130 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.821 -4.486 6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -4.447 -2.824 7.400 1.00 0.00 H new ATOM 0 HG LEU A 56 -7.225 -3.523 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.847 -3.995 8.830 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -6.692 -5.193 8.200 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.132 -3.911 9.299 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.807 -1.669 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.090 -1.493 8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.622 -1.170 6.778 1.00 0.00 H new ATOM 873 N ILE A 57 -2.755 -2.066 4.779 1.00 0.00 N ATOM 874 CA ILE A 57 -1.330 -2.005 4.479 1.00 0.00 C ATOM 875 C ILE A 57 -0.614 -1.030 5.408 1.00 0.00 C ATOM 876 O ILE A 57 -1.230 -0.428 6.287 1.00 0.00 O ATOM 877 CB ILE A 57 -1.080 -1.585 3.019 1.00 0.00 C ATOM 878 CG1 ILE A 57 -1.573 -0.155 2.786 1.00 0.00 C ATOM 879 CG2 ILE A 57 -1.766 -2.550 2.065 1.00 0.00 C ATOM 880 CD1 ILE A 57 -1.011 0.481 1.533 1.00 0.00 C ATOM 0 H ILE A 57 -3.224 -1.160 4.785 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.931 -3.008 4.633 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.008 -1.616 2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.661 -0.160 2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.305 0.458 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.580 -2.239 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.372 -3.555 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.839 -2.549 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.403 1.493 1.431 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.076 0.518 1.600 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.301 -0.109 0.664 1.00 0.00 H new ATOM 892 N VAL A 58 0.690 -0.877 5.204 1.00 0.00 N ATOM 893 CA VAL A 58 1.491 0.027 6.021 1.00 0.00 C ATOM 894 C VAL A 58 2.136 1.113 5.167 1.00 0.00 C ATOM 895 O VAL A 58 2.525 0.869 4.025 1.00 0.00 O ATOM 896 CB VAL A 58 2.592 -0.732 6.785 1.00 0.00 C ATOM 897 CG1 VAL A 58 3.560 -1.389 5.813 1.00 0.00 C ATOM 898 CG2 VAL A 58 3.328 0.206 7.730 1.00 0.00 C ATOM 0 H VAL A 58 1.215 -1.367 4.480 1.00 0.00 H new ATOM 0 HA VAL A 58 0.813 0.488 6.740 1.00 0.00 H new ATOM 0 HB VAL A 58 2.123 -1.516 7.380 1.00 0.00 H new ATOM 0 HG11 VAL A 58 4.331 -1.921 6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.019 -2.093 5.181 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.025 -0.625 5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.102 -0.347 8.262 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.786 1.013 7.158 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.624 0.625 8.448 1.00 0.00 H new ATOM 908 N GLU A 59 2.246 2.313 5.729 1.00 0.00 N ATOM 909 CA GLU A 59 2.845 3.436 5.017 1.00 0.00 C ATOM 910 C GLU A 59 4.354 3.255 4.885 1.00 0.00 C ATOM 911 O GLU A 59 5.018 3.995 4.159 1.00 0.00 O ATOM 912 CB GLU A 59 2.539 4.749 5.742 1.00 0.00 C ATOM 913 CG GLU A 59 3.332 4.934 7.025 1.00 0.00 C ATOM 914 CD GLU A 59 3.045 6.261 7.702 1.00 0.00 C ATOM 915 OE1 GLU A 59 3.717 7.257 7.363 1.00 0.00 O ATOM 916 OE2 GLU A 59 2.149 6.302 8.570 1.00 0.00 O ATOM 0 H GLU A 59 1.929 2.532 6.673 1.00 0.00 H new ATOM 0 HA GLU A 59 2.413 3.471 4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.749 5.582 5.071 1.00 0.00 H new ATOM 0 HB3 GLU A 59 1.475 4.787 5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.098 4.121 7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.397 4.867 6.802 1.00 0.00 H new ATOM 923 N ASP A 60 4.889 2.267 5.593 1.00 0.00 N ATOM 924 CA ASP A 60 6.320 1.987 5.555 1.00 0.00 C ATOM 925 C ASP A 60 6.673 1.125 4.347 1.00 0.00 C ATOM 926 O ASP A 60 7.821 0.708 4.182 1.00 0.00 O ATOM 927 CB ASP A 60 6.758 1.287 6.842 1.00 0.00 C ATOM 928 CG ASP A 60 8.214 1.549 7.177 1.00 0.00 C ATOM 929 OD1 ASP A 60 8.602 2.734 7.249 1.00 0.00 O ATOM 930 OD2 ASP A 60 8.964 0.569 7.368 1.00 0.00 O ATOM 0 H ASP A 60 4.354 1.646 6.200 1.00 0.00 H new ATOM 0 HA ASP A 60 6.849 2.936 5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.132 1.625 7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.599 0.213 6.740 1.00 0.00 H new ATOM 935 N LEU A 61 5.681 0.860 3.505 1.00 0.00 N ATOM 936 CA LEU A 61 5.886 0.047 2.311 1.00 0.00 C ATOM 937 C LEU A 61 5.307 0.733 1.078 1.00 0.00 C ATOM 938 O LEU A 61 5.192 0.126 0.014 1.00 0.00 O ATOM 939 CB LEU A 61 5.244 -1.330 2.492 1.00 0.00 C ATOM 940 CG LEU A 61 5.916 -2.257 3.506 1.00 0.00 C ATOM 941 CD1 LEU A 61 5.053 -3.482 3.763 1.00 0.00 C ATOM 942 CD2 LEU A 61 7.298 -2.667 3.018 1.00 0.00 C ATOM 0 H LEU A 61 4.726 1.196 3.627 1.00 0.00 H new ATOM 0 HA LEU A 61 6.959 -0.075 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.206 -1.188 2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.230 -1.832 1.525 1.00 0.00 H new ATOM 0 HG LEU A 61 6.030 -1.716 4.445 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.547 -4.130 4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.086 -3.170 4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.906 -4.026 2.830 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.762 -3.326 3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.207 -3.190 2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.916 -1.779 2.887 1.00 0.00 H new ATOM 954 N VAL A 62 4.945 2.003 1.229 1.00 0.00 N ATOM 955 CA VAL A 62 4.381 2.773 0.127 1.00 0.00 C ATOM 956 C VAL A 62 4.917 4.200 0.124 1.00 0.00 C ATOM 957 O VAL A 62 5.561 4.634 1.079 1.00 0.00 O ATOM 958 CB VAL A 62 2.843 2.814 0.200 1.00 0.00 C ATOM 959 CG1 VAL A 62 2.249 1.512 -0.316 1.00 0.00 C ATOM 960 CG2 VAL A 62 2.385 3.091 1.624 1.00 0.00 C ATOM 0 H VAL A 62 5.032 2.520 2.104 1.00 0.00 H new ATOM 0 HA VAL A 62 4.680 2.273 -0.794 1.00 0.00 H new ATOM 0 HB VAL A 62 2.488 3.625 -0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.162 1.559 -0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.550 1.361 -1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.610 0.682 0.291 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.296 3.117 1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.750 2.303 2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.781 4.052 1.953 1.00 0.00 H new ATOM 970 N GLU A 63 4.645 4.926 -0.956 1.00 0.00 N ATOM 971 CA GLU A 63 5.100 6.306 -1.083 1.00 0.00 C ATOM 972 C GLU A 63 3.961 7.216 -1.532 1.00 0.00 C ATOM 973 O GLU A 63 3.099 6.809 -2.311 1.00 0.00 O ATOM 974 CB GLU A 63 6.260 6.393 -2.078 1.00 0.00 C ATOM 975 CG GLU A 63 5.832 6.239 -3.527 1.00 0.00 C ATOM 976 CD GLU A 63 6.920 6.642 -4.503 1.00 0.00 C ATOM 977 OE1 GLU A 63 7.215 7.853 -4.596 1.00 0.00 O ATOM 978 OE2 GLU A 63 7.477 5.749 -5.174 1.00 0.00 O ATOM 0 H GLU A 63 4.112 4.582 -1.755 1.00 0.00 H new ATOM 0 HA GLU A 63 5.443 6.640 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 63 6.761 7.353 -1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.991 5.620 -1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 63 5.551 5.202 -3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 63 4.945 6.847 -3.706 1.00 0.00 H new ATOM 985 N GLU A 64 3.964 8.448 -1.035 1.00 0.00 N ATOM 986 CA GLU A 64 2.930 9.415 -1.383 1.00 0.00 C ATOM 987 C GLU A 64 3.078 9.871 -2.832 1.00 0.00 C ATOM 988 O GLU A 64 3.990 10.627 -3.167 1.00 0.00 O ATOM 989 CB GLU A 64 2.995 10.624 -0.448 1.00 0.00 C ATOM 990 CG GLU A 64 2.180 10.454 0.824 1.00 0.00 C ATOM 991 CD GLU A 64 1.922 11.770 1.531 1.00 0.00 C ATOM 992 OE1 GLU A 64 1.344 12.679 0.899 1.00 0.00 O ATOM 993 OE2 GLU A 64 2.297 11.891 2.716 1.00 0.00 O ATOM 0 H GLU A 64 4.671 8.800 -0.390 1.00 0.00 H new ATOM 0 HA GLU A 64 1.961 8.929 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.035 10.811 -0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.640 11.505 -0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.227 9.984 0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.705 9.779 1.500 1.00 0.00 H new