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 Set 1.1: A 48 ASN : amide:sc= -0.424 K(o=-0.86,f=-14!) USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= -0.434 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 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 -60:sc= 0.849 USER MOD Single : A 26 SER OG : rot 16:sc= 0.0989! USER MOD Single : A 29 LYS NZ :NH3+ 155:sc= 0.032 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.0581 X(o=-0.058,f=-0.081) USER MOD Single : A 37 ASN : amide:sc= -0.0648 K(o=-0.065,f=-0.69) USER MOD Single : A 44 MET CE :methyl -131:sc= -0.235 (180deg=-3.21!) USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00131 USER MOD Single : A 54 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -6.490 9.659 -0.709 1.00 0.00 N ATOM 67 CA ARG A 8 -5.050 9.695 -0.936 1.00 0.00 C ATOM 68 C ARG A 8 -4.602 8.499 -1.772 1.00 0.00 C ATOM 69 O ARG A 8 -5.202 7.426 -1.709 1.00 0.00 O ATOM 70 CB ARG A 8 -4.302 9.706 0.398 1.00 0.00 C ATOM 71 CG ARG A 8 -2.918 9.081 0.326 1.00 0.00 C ATOM 72 CD ARG A 8 -2.264 9.015 1.697 1.00 0.00 C ATOM 73 NE ARG A 8 -1.524 10.235 2.010 1.00 0.00 N ATOM 74 CZ ARG A 8 -2.085 11.322 2.529 1.00 0.00 C ATOM 75 NH1 ARG A 8 -3.384 11.340 2.794 1.00 0.00 N ATOM 76 NH2 ARG A 8 -1.345 12.393 2.786 1.00 0.00 N ATOM 0 HA ARG A 8 -4.816 10.608 -1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.209 10.735 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.894 9.172 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.992 8.077 -0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.290 9.661 -0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.029 8.850 2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.588 8.161 1.735 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.522 10.253 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.956 10.518 2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.812 12.176 3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.345 12.382 2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.776 13.227 3.184 1.00 0.00 H new ATOM 90 N ARG A 9 -3.545 8.693 -2.554 1.00 0.00 N ATOM 91 CA ARG A 9 -3.019 7.632 -3.404 1.00 0.00 C ATOM 92 C ARG A 9 -1.532 7.411 -3.139 1.00 0.00 C ATOM 93 O ARG A 9 -0.766 8.365 -3.007 1.00 0.00 O ATOM 94 CB ARG A 9 -3.240 7.974 -4.879 1.00 0.00 C ATOM 95 CG ARG A 9 -2.385 7.151 -5.829 1.00 0.00 C ATOM 96 CD ARG A 9 -2.989 7.107 -7.224 1.00 0.00 C ATOM 97 NE ARG A 9 -2.525 8.213 -8.057 1.00 0.00 N ATOM 98 CZ ARG A 9 -3.063 9.427 -8.033 1.00 0.00 C ATOM 99 NH1 ARG A 9 -4.078 9.690 -7.221 1.00 0.00 N ATOM 100 NH2 ARG A 9 -2.585 10.382 -8.821 1.00 0.00 N ATOM 0 H ARG A 9 -3.036 9.575 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.554 6.712 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.291 7.822 -5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.026 9.031 -5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.382 7.575 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.283 6.137 -5.443 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.731 6.161 -7.701 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.076 7.141 -7.150 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.745 8.044 -8.692 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.447 8.959 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.489 10.623 -7.205 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.804 10.184 -9.446 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.999 11.314 -8.802 1.00 0.00 H new ATOM 114 N VAL A 10 -1.132 6.146 -3.063 1.00 0.00 N ATOM 115 CA VAL A 10 0.262 5.799 -2.814 1.00 0.00 C ATOM 116 C VAL A 10 0.746 4.733 -3.791 1.00 0.00 C ATOM 117 O VAL A 10 -0.026 4.227 -4.606 1.00 0.00 O ATOM 118 CB VAL A 10 0.466 5.291 -1.375 1.00 0.00 C ATOM 119 CG1 VAL A 10 0.211 6.407 -0.373 1.00 0.00 C ATOM 120 CG2 VAL A 10 -0.437 4.098 -1.098 1.00 0.00 C ATOM 0 H VAL A 10 -1.754 5.344 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 10 0.845 6.709 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 10 1.501 4.967 -1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.360 6.029 0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.903 7.228 -0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.813 6.765 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.280 3.752 -0.076 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.479 4.393 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.200 3.293 -1.794 1.00 0.00 H new ATOM 130 N ARG A 11 2.028 4.396 -3.703 1.00 0.00 N ATOM 131 CA ARG A 11 2.616 3.390 -4.580 1.00 0.00 C ATOM 132 C ARG A 11 3.566 2.482 -3.806 1.00 0.00 C ATOM 133 O ARG A 11 4.443 2.956 -3.084 1.00 0.00 O ATOM 134 CB ARG A 11 3.362 4.062 -5.734 1.00 0.00 C ATOM 135 CG ARG A 11 4.182 3.096 -6.573 1.00 0.00 C ATOM 136 CD ARG A 11 5.367 3.792 -7.226 1.00 0.00 C ATOM 137 NE ARG A 11 6.062 2.921 -8.170 1.00 0.00 N ATOM 138 CZ ARG A 11 5.593 2.623 -9.376 1.00 0.00 C ATOM 139 NH1 ARG A 11 4.435 3.124 -9.784 1.00 0.00 N ATOM 140 NH2 ARG A 11 6.283 1.822 -10.179 1.00 0.00 N ATOM 0 H ARG A 11 2.680 4.805 -3.033 1.00 0.00 H new ATOM 0 HA ARG A 11 1.808 2.780 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.641 4.567 -6.377 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.022 4.830 -5.331 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.539 2.280 -5.945 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.549 2.653 -7.342 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.021 4.686 -7.745 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.064 4.120 -6.455 1.00 0.00 H new ATOM 0 HE ARG A 11 6.956 2.520 -7.888 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.902 3.740 -9.171 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.078 2.893 -10.711 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.175 1.435 -9.870 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.922 1.594 -11.105 1.00 0.00 H new ATOM 154 N ALA A 12 3.385 1.174 -3.961 1.00 0.00 N ATOM 155 CA ALA A 12 4.226 0.200 -3.278 1.00 0.00 C ATOM 156 C ALA A 12 5.646 0.216 -3.833 1.00 0.00 C ATOM 157 O ALA A 12 5.938 -0.436 -4.836 1.00 0.00 O ATOM 158 CB ALA A 12 3.626 -1.193 -3.398 1.00 0.00 C ATOM 0 H ALA A 12 2.663 0.765 -4.554 1.00 0.00 H new ATOM 0 HA ALA A 12 4.273 0.473 -2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.265 -1.910 -2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.634 -1.202 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.549 -1.466 -4.450 1.00 0.00 H new ATOM 164 N ILE A 13 6.525 0.965 -3.176 1.00 0.00 N ATOM 165 CA ILE A 13 7.915 1.065 -3.604 1.00 0.00 C ATOM 166 C ILE A 13 8.582 -0.306 -3.630 1.00 0.00 C ATOM 167 O ILE A 13 9.544 -0.527 -4.368 1.00 0.00 O ATOM 168 CB ILE A 13 8.722 1.999 -2.684 1.00 0.00 C ATOM 169 CG1 ILE A 13 8.790 1.423 -1.268 1.00 0.00 C ATOM 170 CG2 ILE A 13 8.104 3.389 -2.667 1.00 0.00 C ATOM 171 CD1 ILE A 13 9.958 1.942 -0.460 1.00 0.00 C ATOM 0 H ILE A 13 6.299 1.512 -2.345 1.00 0.00 H new ATOM 0 HA ILE A 13 7.906 1.481 -4.611 1.00 0.00 H new ATOM 0 HB ILE A 13 9.737 2.079 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.863 1.658 -0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.855 0.337 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.686 4.038 -2.012 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.103 3.799 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.080 3.327 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.943 1.491 0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.891 1.684 -0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.884 3.026 -0.367 1.00 0.00 H new ATOM 183 N LEU A 14 8.065 -1.225 -2.822 1.00 0.00 N ATOM 184 CA LEU A 14 8.610 -2.576 -2.752 1.00 0.00 C ATOM 185 C LEU A 14 7.498 -3.601 -2.548 1.00 0.00 C ATOM 186 O LEU A 14 6.407 -3.284 -2.075 1.00 0.00 O ATOM 187 CB LEU A 14 9.629 -2.679 -1.616 1.00 0.00 C ATOM 188 CG LEU A 14 11.070 -2.311 -1.971 1.00 0.00 C ATOM 189 CD1 LEU A 14 11.796 -1.762 -0.753 1.00 0.00 C ATOM 190 CD2 LEU A 14 11.805 -3.518 -2.534 1.00 0.00 C ATOM 0 H LEU A 14 7.269 -1.059 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 14 9.108 -2.790 -3.698 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.301 -2.034 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.619 -3.701 -1.237 1.00 0.00 H new ATOM 0 HG LEU A 14 11.049 -1.535 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.820 -1.506 -1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.282 -0.870 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.807 -2.516 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.829 -3.238 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.816 -4.316 -1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.297 -3.866 -3.433 1.00 0.00 H new ATOM 202 N PRO A 15 7.781 -4.861 -2.911 1.00 0.00 N ATOM 203 CA PRO A 15 6.819 -5.959 -2.774 1.00 0.00 C ATOM 204 C PRO A 15 6.567 -6.331 -1.317 1.00 0.00 C ATOM 205 O PRO A 15 7.407 -6.089 -0.450 1.00 0.00 O ATOM 206 CB PRO A 15 7.495 -7.117 -3.513 1.00 0.00 C ATOM 207 CG PRO A 15 8.952 -6.810 -3.445 1.00 0.00 C ATOM 208 CD PRO A 15 9.062 -5.311 -3.482 1.00 0.00 C ATOM 0 HA PRO A 15 5.840 -5.695 -3.173 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.269 -8.073 -3.041 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.152 -7.182 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.393 -7.211 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.485 -7.261 -4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.910 -4.956 -2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.200 -4.943 -4.499 1.00 0.00 H new ATOM 216 N TYR A 16 5.406 -6.920 -1.055 1.00 0.00 N ATOM 217 CA TYR A 16 5.043 -7.324 0.299 1.00 0.00 C ATOM 218 C TYR A 16 4.062 -8.493 0.274 1.00 0.00 C ATOM 219 O TYR A 16 3.310 -8.668 -0.686 1.00 0.00 O ATOM 220 CB TYR A 16 4.431 -6.146 1.058 1.00 0.00 C ATOM 221 CG TYR A 16 4.171 -6.436 2.519 1.00 0.00 C ATOM 222 CD1 TYR A 16 5.223 -6.596 3.413 1.00 0.00 C ATOM 223 CD2 TYR A 16 2.875 -6.552 3.005 1.00 0.00 C ATOM 224 CE1 TYR A 16 4.991 -6.862 4.749 1.00 0.00 C ATOM 225 CE2 TYR A 16 2.633 -6.817 4.339 1.00 0.00 C ATOM 226 CZ TYR A 16 3.694 -6.971 5.207 1.00 0.00 C ATOM 227 OH TYR A 16 3.458 -7.236 6.536 1.00 0.00 O ATOM 0 H TYR A 16 4.700 -7.128 -1.761 1.00 0.00 H new ATOM 0 HA TYR A 16 5.950 -7.645 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.099 -5.288 0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.493 -5.864 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.239 -6.511 3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.042 -6.433 2.328 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.820 -6.984 5.431 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.619 -6.903 4.700 1.00 0.00 H new ATOM 0 HH TYR A 16 2.492 -7.280 6.694 1.00 0.00 H new ATOM 237 N THR A 17 4.075 -9.291 1.337 1.00 0.00 N ATOM 238 CA THR A 17 3.189 -10.443 1.439 1.00 0.00 C ATOM 239 C THR A 17 2.127 -10.227 2.512 1.00 0.00 C ATOM 240 O THR A 17 2.410 -9.683 3.580 1.00 0.00 O ATOM 241 CB THR A 17 3.973 -11.729 1.761 1.00 0.00 C ATOM 242 OG1 THR A 17 4.940 -11.982 0.735 1.00 0.00 O ATOM 243 CG2 THR A 17 3.034 -12.919 1.885 1.00 0.00 C ATOM 0 H THR A 17 4.690 -9.160 2.140 1.00 0.00 H new ATOM 0 HA THR A 17 2.705 -10.555 0.469 1.00 0.00 H new ATOM 0 HB THR A 17 4.483 -11.589 2.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.436 -12.800 0.947 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.611 -13.815 2.113 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.318 -12.735 2.686 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.500 -13.060 0.946 1.00 0.00 H new ATOM 251 N LYS A 18 0.904 -10.656 2.222 1.00 0.00 N ATOM 252 CA LYS A 18 -0.201 -10.512 3.162 1.00 0.00 C ATOM 253 C LYS A 18 -0.095 -11.537 4.287 1.00 0.00 C ATOM 254 O LYS A 18 0.202 -12.708 4.049 1.00 0.00 O ATOM 255 CB LYS A 18 -1.539 -10.672 2.437 1.00 0.00 C ATOM 256 CG LYS A 18 -2.040 -12.105 2.394 1.00 0.00 C ATOM 257 CD LYS A 18 -3.372 -12.208 1.669 1.00 0.00 C ATOM 258 CE LYS A 18 -4.212 -13.356 2.208 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.364 -13.666 1.317 1.00 0.00 N ATOM 0 H LYS A 18 0.653 -11.107 1.342 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.147 -9.514 3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.286 -10.049 2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.437 -10.301 1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.303 -12.734 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.147 -12.485 3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.920 -11.272 1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.197 -12.353 0.603 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.588 -14.243 2.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.580 -13.101 3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.912 -14.454 1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.974 -12.828 1.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.012 -13.934 0.376 1.00 0.00 H new ATOM 273 N VAL A 19 -0.341 -11.089 5.515 1.00 0.00 N ATOM 274 CA VAL A 19 -0.275 -11.968 6.676 1.00 0.00 C ATOM 275 C VAL A 19 -1.395 -13.002 6.647 1.00 0.00 C ATOM 276 O VAL A 19 -2.539 -12.705 6.304 1.00 0.00 O ATOM 277 CB VAL A 19 -0.364 -11.169 7.990 1.00 0.00 C ATOM 278 CG1 VAL A 19 -0.381 -12.108 9.186 1.00 0.00 C ATOM 279 CG2 VAL A 19 0.790 -10.183 8.092 1.00 0.00 C ATOM 0 H VAL A 19 -0.588 -10.123 5.731 1.00 0.00 H new ATOM 0 HA VAL A 19 0.688 -12.478 6.633 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.296 -10.604 7.989 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.444 -11.525 10.105 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.244 -12.770 9.116 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.533 -12.702 9.195 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.712 -9.627 9.026 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.735 -10.726 8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.751 -9.489 7.252 1.00 0.00 H new ATOM 289 N PRO A 20 -1.060 -14.247 7.016 1.00 0.00 N ATOM 290 CA PRO A 20 -2.024 -15.351 7.041 1.00 0.00 C ATOM 291 C PRO A 20 -3.056 -15.195 8.152 1.00 0.00 C ATOM 292 O PRO A 20 -2.726 -14.784 9.265 1.00 0.00 O ATOM 293 CB PRO A 20 -1.148 -16.581 7.294 1.00 0.00 C ATOM 294 CG PRO A 20 0.056 -16.051 7.994 1.00 0.00 C ATOM 295 CD PRO A 20 0.285 -14.673 7.437 1.00 0.00 C ATOM 0 HA PRO A 20 -2.604 -15.406 6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.668 -17.319 7.905 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.878 -17.074 6.360 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.103 -16.015 9.072 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.921 -16.691 7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.703 -14.001 8.187 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.982 -14.689 6.599 1.00 0.00 H new ATOM 303 N ASP A 21 -4.306 -15.524 7.844 1.00 0.00 N ATOM 304 CA ASP A 21 -5.386 -15.421 8.818 1.00 0.00 C ATOM 305 C ASP A 21 -5.671 -13.962 9.162 1.00 0.00 C ATOM 306 O ASP A 21 -5.902 -13.620 10.322 1.00 0.00 O ATOM 307 CB ASP A 21 -5.033 -16.198 10.087 1.00 0.00 C ATOM 308 CG ASP A 21 -4.497 -17.584 9.787 1.00 0.00 C ATOM 309 OD1 ASP A 21 -3.810 -17.745 8.756 1.00 0.00 O ATOM 310 OD2 ASP A 21 -4.762 -18.508 10.584 1.00 0.00 O ATOM 0 H ASP A 21 -4.596 -15.864 6.927 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.284 -15.853 8.375 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.290 -15.640 10.656 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.919 -16.283 10.716 1.00 0.00 H new ATOM 315 N THR A 22 -5.650 -13.105 8.146 1.00 0.00 N ATOM 316 CA THR A 22 -5.903 -11.683 8.341 1.00 0.00 C ATOM 317 C THR A 22 -6.507 -11.056 7.089 1.00 0.00 C ATOM 318 O THR A 22 -6.570 -11.688 6.035 1.00 0.00 O ATOM 319 CB THR A 22 -4.612 -10.928 8.708 1.00 0.00 C ATOM 320 OG1 THR A 22 -3.731 -10.885 7.580 1.00 0.00 O ATOM 321 CG2 THR A 22 -3.910 -11.595 9.881 1.00 0.00 C ATOM 0 H THR A 22 -5.460 -13.371 7.180 1.00 0.00 H new ATOM 0 HA THR A 22 -6.611 -11.598 9.165 1.00 0.00 H new ATOM 0 HB THR A 22 -4.882 -9.912 8.996 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.503 -11.798 7.308 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.001 -11.044 10.122 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.572 -11.599 10.747 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.653 -12.621 9.616 1.00 0.00 H new ATOM 329 N ASP A 23 -6.949 -9.809 7.213 1.00 0.00 N ATOM 330 CA ASP A 23 -7.546 -9.095 6.090 1.00 0.00 C ATOM 331 C ASP A 23 -6.478 -8.375 5.274 1.00 0.00 C ATOM 332 O ASP A 23 -6.778 -7.452 4.518 1.00 0.00 O ATOM 333 CB ASP A 23 -8.585 -8.091 6.592 1.00 0.00 C ATOM 334 CG ASP A 23 -9.933 -8.734 6.855 1.00 0.00 C ATOM 335 OD1 ASP A 23 -10.067 -9.431 7.882 1.00 0.00 O ATOM 336 OD2 ASP A 23 -10.853 -8.542 6.032 1.00 0.00 O ATOM 0 H ASP A 23 -6.905 -9.272 8.079 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.038 -9.825 5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.223 -7.626 7.509 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.703 -7.296 5.856 1.00 0.00 H new ATOM 341 N GLU A 24 -5.229 -8.804 5.433 1.00 0.00 N ATOM 342 CA GLU A 24 -4.116 -8.198 4.711 1.00 0.00 C ATOM 343 C GLU A 24 -4.138 -8.602 3.240 1.00 0.00 C ATOM 344 O GLU A 24 -4.803 -9.566 2.860 1.00 0.00 O ATOM 345 CB GLU A 24 -2.785 -8.608 5.345 1.00 0.00 C ATOM 346 CG GLU A 24 -2.548 -7.992 6.714 1.00 0.00 C ATOM 347 CD GLU A 24 -3.179 -6.621 6.854 1.00 0.00 C ATOM 348 OE1 GLU A 24 -2.521 -5.624 6.491 1.00 0.00 O ATOM 349 OE2 GLU A 24 -4.333 -6.545 7.327 1.00 0.00 O ATOM 0 H GLU A 24 -4.963 -9.568 6.055 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.221 -7.115 4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.754 -9.694 5.434 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.971 -8.319 4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.952 -8.653 7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.476 -7.914 6.892 1.00 0.00 H new ATOM 356 N ILE A 25 -3.405 -7.859 2.418 1.00 0.00 N ATOM 357 CA ILE A 25 -3.339 -8.139 0.989 1.00 0.00 C ATOM 358 C ILE A 25 -1.895 -8.165 0.500 1.00 0.00 C ATOM 359 O ILE A 25 -0.980 -7.756 1.214 1.00 0.00 O ATOM 360 CB ILE A 25 -4.127 -7.097 0.174 1.00 0.00 C ATOM 361 CG1 ILE A 25 -3.660 -5.683 0.525 1.00 0.00 C ATOM 362 CG2 ILE A 25 -5.620 -7.246 0.426 1.00 0.00 C ATOM 363 CD1 ILE A 25 -3.881 -4.680 -0.585 1.00 0.00 C ATOM 0 H ILE A 25 -2.848 -7.058 2.717 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.788 -9.121 0.839 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.939 -7.268 -0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.187 -5.346 1.418 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.599 -5.711 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.163 -6.502 -0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.941 -8.245 0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.827 -7.098 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.526 -3.700 -0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.332 -4.993 -1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.944 -4.623 -0.818 1.00 0.00 H new ATOM 375 N SER A 26 -1.699 -8.647 -0.723 1.00 0.00 N ATOM 376 CA SER A 26 -0.366 -8.728 -1.308 1.00 0.00 C ATOM 377 C SER A 26 -0.257 -7.832 -2.539 1.00 0.00 C ATOM 378 O SER A 26 -1.098 -7.887 -3.437 1.00 0.00 O ATOM 379 CB SER A 26 -0.038 -10.174 -1.685 1.00 0.00 C ATOM 380 OG SER A 26 -0.673 -10.542 -2.897 1.00 0.00 O ATOM 0 H SER A 26 -2.446 -8.987 -1.328 1.00 0.00 H new ATOM 0 HA SER A 26 0.352 -8.382 -0.564 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.041 -10.291 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.358 -10.843 -0.886 1.00 0.00 H new ATOM 0 HG SER A 26 -0.970 -9.736 -3.369 1.00 0.00 H new ATOM 386 N PHE A 27 0.785 -7.008 -2.573 1.00 0.00 N ATOM 387 CA PHE A 27 1.004 -6.099 -3.692 1.00 0.00 C ATOM 388 C PHE A 27 2.416 -6.256 -4.251 1.00 0.00 C ATOM 389 O PHE A 27 3.282 -6.862 -3.619 1.00 0.00 O ATOM 390 CB PHE A 27 0.775 -4.652 -3.254 1.00 0.00 C ATOM 391 CG PHE A 27 1.225 -4.372 -1.848 1.00 0.00 C ATOM 392 CD1 PHE A 27 0.450 -4.763 -0.768 1.00 0.00 C ATOM 393 CD2 PHE A 27 2.423 -3.719 -1.607 1.00 0.00 C ATOM 394 CE1 PHE A 27 0.862 -4.507 0.526 1.00 0.00 C ATOM 395 CE2 PHE A 27 2.840 -3.461 -0.315 1.00 0.00 C ATOM 396 CZ PHE A 27 2.059 -3.856 0.753 1.00 0.00 C ATOM 0 H PHE A 27 1.491 -6.951 -1.839 1.00 0.00 H new ATOM 0 HA PHE A 27 0.291 -6.350 -4.477 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.305 -3.986 -3.936 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.286 -4.418 -3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.486 -5.273 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.038 -3.408 -2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.248 -4.816 1.359 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.776 -2.951 -0.141 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.383 -3.656 1.764 1.00 0.00 H new ATOM 406 N LEU A 28 2.639 -5.706 -5.439 1.00 0.00 N ATOM 407 CA LEU A 28 3.945 -5.784 -6.085 1.00 0.00 C ATOM 408 C LEU A 28 4.581 -4.402 -6.196 1.00 0.00 C ATOM 409 O LEU A 28 3.925 -3.385 -5.971 1.00 0.00 O ATOM 410 CB LEU A 28 3.812 -6.410 -7.474 1.00 0.00 C ATOM 411 CG LEU A 28 5.101 -6.957 -8.090 1.00 0.00 C ATOM 412 CD1 LEU A 28 5.796 -7.901 -7.122 1.00 0.00 C ATOM 413 CD2 LEU A 28 4.806 -7.662 -9.406 1.00 0.00 C ATOM 0 H LEU A 28 1.933 -5.201 -5.975 1.00 0.00 H new ATOM 0 HA LEU A 28 4.590 -6.412 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.087 -7.222 -7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.399 -5.661 -8.150 1.00 0.00 H new ATOM 0 HG LEU A 28 5.769 -6.119 -8.291 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.711 -8.280 -7.577 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.042 -7.366 -6.205 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.134 -8.735 -6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.734 -8.045 -9.830 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.119 -8.490 -9.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.353 -6.957 -10.103 1.00 0.00 H new ATOM 425 N LYS A 29 5.862 -4.373 -6.547 1.00 0.00 N ATOM 426 CA LYS A 29 6.587 -3.116 -6.693 1.00 0.00 C ATOM 427 C LYS A 29 5.940 -2.234 -7.756 1.00 0.00 C ATOM 428 O LYS A 29 6.088 -2.479 -8.952 1.00 0.00 O ATOM 429 CB LYS A 29 8.048 -3.386 -7.059 1.00 0.00 C ATOM 430 CG LYS A 29 8.894 -2.128 -7.154 1.00 0.00 C ATOM 431 CD LYS A 29 10.267 -2.422 -7.735 1.00 0.00 C ATOM 432 CE LYS A 29 11.317 -1.460 -7.199 1.00 0.00 C ATOM 433 NZ LYS A 29 11.952 -1.971 -5.953 1.00 0.00 N ATOM 0 H LYS A 29 6.420 -5.206 -6.736 1.00 0.00 H new ATOM 0 HA LYS A 29 6.549 -2.591 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.484 -4.051 -6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.084 -3.911 -8.014 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.385 -1.392 -7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.004 -1.687 -6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.553 -3.446 -7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.226 -2.349 -8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.083 -1.299 -7.957 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.856 -0.492 -7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.899 -1.553 -5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.367 -1.711 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.034 -3.006 -6.005 1.00 0.00 H new ATOM 447 N GLY A 30 5.224 -1.206 -7.310 1.00 0.00 N ATOM 448 CA GLY A 30 4.566 -0.303 -8.237 1.00 0.00 C ATOM 449 C GLY A 30 3.064 -0.260 -8.037 1.00 0.00 C ATOM 450 O GLY A 30 2.453 0.806 -8.101 1.00 0.00 O ATOM 0 H GLY A 30 5.088 -0.982 -6.324 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.975 0.700 -8.114 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.785 -0.613 -9.259 1.00 0.00 H new ATOM 454 N ASP A 31 2.468 -1.423 -7.797 1.00 0.00 N ATOM 455 CA ASP A 31 1.027 -1.514 -7.588 1.00 0.00 C ATOM 456 C ASP A 31 0.526 -0.347 -6.743 1.00 0.00 C ATOM 457 O ASP A 31 0.919 -0.191 -5.588 1.00 0.00 O ATOM 458 CB ASP A 31 0.671 -2.839 -6.912 1.00 0.00 C ATOM 459 CG ASP A 31 1.190 -4.039 -7.681 1.00 0.00 C ATOM 460 OD1 ASP A 31 2.055 -3.850 -8.561 1.00 0.00 O ATOM 461 OD2 ASP A 31 0.730 -5.166 -7.402 1.00 0.00 O ATOM 0 H ASP A 31 2.960 -2.315 -7.742 1.00 0.00 H new ATOM 0 HA ASP A 31 0.540 -1.470 -8.562 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.084 -2.851 -5.903 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.412 -2.914 -6.814 1.00 0.00 H new ATOM 466 N MET A 32 -0.344 0.470 -7.329 1.00 0.00 N ATOM 467 CA MET A 32 -0.899 1.623 -6.630 1.00 0.00 C ATOM 468 C MET A 32 -2.011 1.197 -5.676 1.00 0.00 C ATOM 469 O MET A 32 -2.304 0.009 -5.540 1.00 0.00 O ATOM 470 CB MET A 32 -1.436 2.645 -7.633 1.00 0.00 C ATOM 471 CG MET A 32 -0.393 3.653 -8.090 1.00 0.00 C ATOM 472 SD MET A 32 0.508 3.105 -9.553 1.00 0.00 S ATOM 473 CE MET A 32 0.933 4.678 -10.297 1.00 0.00 C ATOM 0 H MET A 32 -0.679 0.355 -8.285 1.00 0.00 H new ATOM 0 HA MET A 32 -0.100 2.082 -6.047 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.826 2.118 -8.504 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.273 3.179 -7.183 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.881 4.604 -8.304 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.313 3.832 -7.279 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.495 4.506 -11.215 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.022 5.230 -10.528 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.541 5.257 -9.602 1.00 0.00 H new ATOM 483 N PHE A 33 -2.628 2.173 -5.019 1.00 0.00 N ATOM 484 CA PHE A 33 -3.707 1.899 -4.078 1.00 0.00 C ATOM 485 C PHE A 33 -4.605 3.121 -3.908 1.00 0.00 C ATOM 486 O PHE A 33 -4.243 4.230 -4.304 1.00 0.00 O ATOM 487 CB PHE A 33 -3.135 1.480 -2.722 1.00 0.00 C ATOM 488 CG PHE A 33 -2.022 0.477 -2.825 1.00 0.00 C ATOM 489 CD1 PHE A 33 -2.292 -0.882 -2.816 1.00 0.00 C ATOM 490 CD2 PHE A 33 -0.704 0.893 -2.931 1.00 0.00 C ATOM 491 CE1 PHE A 33 -1.270 -1.808 -2.911 1.00 0.00 C ATOM 492 CE2 PHE A 33 0.322 -0.028 -3.027 1.00 0.00 C ATOM 493 CZ PHE A 33 0.039 -1.380 -3.016 1.00 0.00 C ATOM 0 H PHE A 33 -2.399 3.162 -5.121 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.307 1.083 -4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.769 2.365 -2.202 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.936 1.061 -2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.314 -1.222 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -0.476 1.949 -2.939 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -1.495 -2.864 -2.903 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.345 0.309 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.840 -2.101 -3.089 1.00 0.00 H new ATOM 503 N ILE A 34 -5.776 2.910 -3.317 1.00 0.00 N ATOM 504 CA ILE A 34 -6.725 3.993 -3.094 1.00 0.00 C ATOM 505 C ILE A 34 -7.057 4.137 -1.613 1.00 0.00 C ATOM 506 O ILE A 34 -7.995 3.516 -1.113 1.00 0.00 O ATOM 507 CB ILE A 34 -8.029 3.770 -3.882 1.00 0.00 C ATOM 508 CG1 ILE A 34 -7.719 3.460 -5.348 1.00 0.00 C ATOM 509 CG2 ILE A 34 -8.930 4.992 -3.773 1.00 0.00 C ATOM 510 CD1 ILE A 34 -8.903 2.912 -6.113 1.00 0.00 C ATOM 0 H ILE A 34 -6.090 1.999 -2.984 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.249 4.908 -3.447 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.553 2.916 -3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.370 4.369 -5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.902 2.740 -5.394 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.848 4.819 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.174 5.172 -2.726 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.414 5.862 -4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.610 2.715 -7.144 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.239 1.985 -5.648 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.714 3.640 -6.099 1.00 0.00 H new ATOM 522 N VAL A 35 -6.283 4.963 -0.916 1.00 0.00 N ATOM 523 CA VAL A 35 -6.496 5.191 0.508 1.00 0.00 C ATOM 524 C VAL A 35 -7.917 5.672 0.781 1.00 0.00 C ATOM 525 O VAL A 35 -8.296 6.777 0.391 1.00 0.00 O ATOM 526 CB VAL A 35 -5.500 6.225 1.066 1.00 0.00 C ATOM 527 CG1 VAL A 35 -5.658 6.360 2.573 1.00 0.00 C ATOM 528 CG2 VAL A 35 -4.074 5.840 0.703 1.00 0.00 C ATOM 0 H VAL A 35 -5.503 5.485 -1.315 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.336 4.236 1.009 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.717 7.193 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.946 7.095 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.672 6.686 2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.469 5.397 3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.383 6.581 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.843 4.862 1.125 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.973 5.800 -0.382 1.00 0.00 H new ATOM 538 N HIS A 36 -8.701 4.835 1.453 1.00 0.00 N ATOM 539 CA HIS A 36 -10.081 5.175 1.779 1.00 0.00 C ATOM 540 C HIS A 36 -10.233 5.456 3.271 1.00 0.00 C ATOM 541 O HIS A 36 -10.867 6.433 3.667 1.00 0.00 O ATOM 542 CB HIS A 36 -11.019 4.041 1.364 1.00 0.00 C ATOM 543 CG HIS A 36 -11.340 4.035 -0.099 1.00 0.00 C ATOM 544 ND1 HIS A 36 -12.093 5.016 -0.709 1.00 0.00 N ATOM 545 CD2 HIS A 36 -11.002 3.160 -1.075 1.00 0.00 C ATOM 546 CE1 HIS A 36 -12.207 4.743 -1.996 1.00 0.00 C ATOM 547 NE2 HIS A 36 -11.554 3.623 -2.245 1.00 0.00 N ATOM 0 H HIS A 36 -8.404 3.916 1.782 1.00 0.00 H new ATOM 0 HA HIS A 36 -10.347 6.077 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.564 3.087 1.632 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -11.946 4.122 1.931 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.409 2.265 -0.956 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -12.744 5.336 -2.722 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.473 3.174 -3.157 1.00 0.00 H new ATOM 555 N ASN A 37 -9.647 4.592 4.094 1.00 0.00 N ATOM 556 CA ASN A 37 -9.719 4.747 5.543 1.00 0.00 C ATOM 557 C ASN A 37 -8.350 5.092 6.121 1.00 0.00 C ATOM 558 O ASN A 37 -7.328 4.575 5.671 1.00 0.00 O ATOM 559 CB ASN A 37 -10.250 3.465 6.188 1.00 0.00 C ATOM 560 CG ASN A 37 -10.951 3.730 7.506 1.00 0.00 C ATOM 561 OD1 ASN A 37 -11.723 4.680 7.632 1.00 0.00 O ATOM 562 ND2 ASN A 37 -10.684 2.887 8.497 1.00 0.00 N ATOM 0 H ASN A 37 -9.117 3.778 3.783 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.403 5.566 5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -10.943 2.976 5.503 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.423 2.774 6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -11.126 3.014 9.408 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.037 2.113 8.348 1.00 0.00 H new ATOM 569 N GLU A 38 -8.339 5.967 7.122 1.00 0.00 N ATOM 570 CA GLU A 38 -7.096 6.380 7.762 1.00 0.00 C ATOM 571 C GLU A 38 -7.048 5.908 9.212 1.00 0.00 C ATOM 572 O GLU A 38 -7.679 6.498 10.090 1.00 0.00 O ATOM 573 CB GLU A 38 -6.948 7.902 7.704 1.00 0.00 C ATOM 574 CG GLU A 38 -6.782 8.443 6.294 1.00 0.00 C ATOM 575 CD GLU A 38 -6.612 9.950 6.264 1.00 0.00 C ATOM 576 OE1 GLU A 38 -5.925 10.486 7.158 1.00 0.00 O ATOM 577 OE2 GLU A 38 -7.166 10.592 5.347 1.00 0.00 O ATOM 0 H GLU A 38 -9.177 6.403 7.507 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.268 5.921 7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.825 8.362 8.160 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.086 8.198 8.302 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.915 7.974 5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.652 8.167 5.698 1.00 0.00 H new ATOM 584 N LEU A 39 -6.294 4.841 9.456 1.00 0.00 N ATOM 585 CA LEU A 39 -6.163 4.289 10.800 1.00 0.00 C ATOM 586 C LEU A 39 -4.770 4.552 11.363 1.00 0.00 C ATOM 587 O LEU A 39 -3.859 4.941 10.633 1.00 0.00 O ATOM 588 CB LEU A 39 -6.444 2.785 10.784 1.00 0.00 C ATOM 589 CG LEU A 39 -7.619 2.331 9.918 1.00 0.00 C ATOM 590 CD1 LEU A 39 -7.154 2.031 8.502 1.00 0.00 C ATOM 591 CD2 LEU A 39 -8.292 1.111 10.530 1.00 0.00 C ATOM 0 H LEU A 39 -5.765 4.342 8.741 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.893 4.782 11.442 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.546 2.272 10.441 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.626 2.459 11.808 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.348 3.140 9.875 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -8.004 1.709 7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.719 2.929 8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.405 1.239 8.525 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.126 0.802 9.900 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.571 0.297 10.604 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.661 1.360 11.525 1.00 0.00 H new ATOM 603 N GLU A 40 -4.613 4.335 12.665 1.00 0.00 N ATOM 604 CA GLU A 40 -3.330 4.547 13.325 1.00 0.00 C ATOM 605 C GLU A 40 -2.440 3.314 13.195 1.00 0.00 C ATOM 606 O GLU A 40 -2.795 2.349 12.519 1.00 0.00 O ATOM 607 CB GLU A 40 -3.541 4.884 14.803 1.00 0.00 C ATOM 608 CG GLU A 40 -4.151 3.747 15.605 1.00 0.00 C ATOM 609 CD GLU A 40 -5.662 3.701 15.497 1.00 0.00 C ATOM 610 OE1 GLU A 40 -6.313 4.703 15.860 1.00 0.00 O ATOM 611 OE2 GLU A 40 -6.195 2.664 15.049 1.00 0.00 O ATOM 0 H GLU A 40 -5.358 4.013 13.283 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.833 5.385 12.836 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.583 5.156 15.245 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.187 5.759 14.879 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.737 2.800 15.258 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.869 3.854 16.652 1.00 0.00 H new ATOM 618 N ASP A 41 -1.284 3.355 13.847 1.00 0.00 N ATOM 619 CA ASP A 41 -0.343 2.242 13.805 1.00 0.00 C ATOM 620 C ASP A 41 0.158 2.006 12.384 1.00 0.00 C ATOM 621 O ASP A 41 0.480 0.880 12.007 1.00 0.00 O ATOM 622 CB ASP A 41 -0.999 0.971 14.346 1.00 0.00 C ATOM 623 CG ASP A 41 -1.308 1.064 15.827 1.00 0.00 C ATOM 624 OD1 ASP A 41 -1.074 2.140 16.415 1.00 0.00 O ATOM 625 OD2 ASP A 41 -1.783 0.060 16.398 1.00 0.00 O ATOM 0 H ASP A 41 -0.976 4.147 14.411 1.00 0.00 H new ATOM 0 HA ASP A 41 0.510 2.497 14.433 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.921 0.780 13.797 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.340 0.121 14.168 1.00 0.00 H new ATOM 630 N GLY A 42 0.219 3.077 11.598 1.00 0.00 N ATOM 631 CA GLY A 42 0.679 2.965 10.226 1.00 0.00 C ATOM 632 C GLY A 42 -0.138 1.976 9.419 1.00 0.00 C ATOM 633 O GLY A 42 0.359 0.917 9.036 1.00 0.00 O ATOM 0 H GLY A 42 -0.042 4.020 11.887 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.632 3.944 9.749 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.725 2.657 10.221 1.00 0.00 H new ATOM 637 N TRP A 43 -1.394 2.321 9.161 1.00 0.00 N ATOM 638 CA TRP A 43 -2.283 1.454 8.396 1.00 0.00 C ATOM 639 C TRP A 43 -3.378 2.264 7.712 1.00 0.00 C ATOM 640 O TRP A 43 -3.839 3.274 8.244 1.00 0.00 O ATOM 641 CB TRP A 43 -2.907 0.396 9.307 1.00 0.00 C ATOM 642 CG TRP A 43 -1.930 -0.644 9.766 1.00 0.00 C ATOM 643 CD1 TRP A 43 -1.342 -0.730 10.996 1.00 0.00 C ATOM 644 CD2 TRP A 43 -1.426 -1.744 9.001 1.00 0.00 C ATOM 645 NE1 TRP A 43 -0.503 -1.817 11.041 1.00 0.00 N ATOM 646 CE2 TRP A 43 -0.538 -2.456 9.830 1.00 0.00 C ATOM 647 CE3 TRP A 43 -1.641 -2.197 7.697 1.00 0.00 C ATOM 648 CZ2 TRP A 43 0.135 -3.595 9.395 1.00 0.00 C ATOM 649 CZ3 TRP A 43 -0.972 -3.327 7.266 1.00 0.00 C ATOM 650 CH2 TRP A 43 -0.094 -4.016 8.113 1.00 0.00 C ATOM 0 H TRP A 43 -1.820 3.195 9.470 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.691 0.957 7.627 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.340 0.887 10.178 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -3.725 -0.093 8.777 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.512 -0.044 11.813 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.055 -2.102 11.846 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.318 -1.674 7.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.813 -4.127 10.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.129 -3.685 6.259 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.412 -4.897 7.747 1.00 0.00 H new ATOM 661 N MET A 44 -3.792 1.815 6.532 1.00 0.00 N ATOM 662 CA MET A 44 -4.836 2.499 5.777 1.00 0.00 C ATOM 663 C MET A 44 -5.584 1.522 4.876 1.00 0.00 C ATOM 664 O MET A 44 -4.975 0.793 4.094 1.00 0.00 O ATOM 665 CB MET A 44 -4.232 3.626 4.937 1.00 0.00 C ATOM 666 CG MET A 44 -3.125 4.388 5.648 1.00 0.00 C ATOM 667 SD MET A 44 -2.517 5.787 4.686 1.00 0.00 S ATOM 668 CE MET A 44 -1.040 5.082 3.959 1.00 0.00 C ATOM 0 H MET A 44 -3.421 0.981 6.078 1.00 0.00 H new ATOM 0 HA MET A 44 -5.544 2.925 6.488 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.837 3.207 4.012 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.022 4.324 4.659 1.00 0.00 H new ATOM 0 HG2 MET A 44 -3.495 4.746 6.609 1.00 0.00 H new ATOM 0 HG3 MET A 44 -2.298 3.709 5.857 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.201 5.762 4.108 1.00 0.00 H new ATOM 0 HE2 MET A 44 -0.821 4.126 4.434 1.00 0.00 H new ATOM 0 HE3 MET A 44 -1.198 4.929 2.891 1.00 0.00 H new ATOM 678 N TRP A 45 -6.907 1.513 4.992 1.00 0.00 N ATOM 679 CA TRP A 45 -7.739 0.625 4.187 1.00 0.00 C ATOM 680 C TRP A 45 -7.742 1.058 2.726 1.00 0.00 C ATOM 681 O TRP A 45 -8.498 1.948 2.333 1.00 0.00 O ATOM 682 CB TRP A 45 -9.169 0.602 4.729 1.00 0.00 C ATOM 683 CG TRP A 45 -10.063 -0.359 4.005 1.00 0.00 C ATOM 684 CD1 TRP A 45 -10.930 -0.067 2.992 1.00 0.00 C ATOM 685 CD2 TRP A 45 -10.177 -1.766 4.241 1.00 0.00 C ATOM 686 NE1 TRP A 45 -11.578 -1.208 2.584 1.00 0.00 N ATOM 687 CE2 TRP A 45 -11.133 -2.264 3.334 1.00 0.00 C ATOM 688 CE3 TRP A 45 -9.565 -2.655 5.129 1.00 0.00 C ATOM 689 CZ2 TRP A 45 -11.489 -3.610 3.292 1.00 0.00 C ATOM 690 CZ3 TRP A 45 -9.919 -3.990 5.086 1.00 0.00 C ATOM 691 CH2 TRP A 45 -10.873 -4.457 4.172 1.00 0.00 C ATOM 0 H TRP A 45 -7.427 2.110 5.635 1.00 0.00 H new ATOM 0 HA TRP A 45 -7.319 -0.379 4.247 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.145 0.339 5.786 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.592 1.604 4.660 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -11.084 0.916 2.573 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -12.277 -1.260 1.843 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.828 -2.305 5.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -12.225 -3.972 2.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.453 -4.685 5.768 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -11.127 -5.507 4.162 1.00 0.00 H new ATOM 702 N VAL A 46 -6.893 0.425 1.923 1.00 0.00 N ATOM 703 CA VAL A 46 -6.800 0.745 0.503 1.00 0.00 C ATOM 704 C VAL A 46 -7.297 -0.413 -0.355 1.00 0.00 C ATOM 705 O VAL A 46 -7.515 -1.519 0.141 1.00 0.00 O ATOM 706 CB VAL A 46 -5.353 1.084 0.099 1.00 0.00 C ATOM 707 CG1 VAL A 46 -4.690 1.949 1.161 1.00 0.00 C ATOM 708 CG2 VAL A 46 -4.554 -0.188 -0.140 1.00 0.00 C ATOM 0 H VAL A 46 -6.260 -0.313 2.231 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.432 1.617 0.332 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.378 1.650 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.668 2.178 0.858 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.251 2.876 1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.675 1.413 2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.534 0.071 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.536 -0.783 0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.019 -0.765 -0.940 1.00 0.00 H new ATOM 718 N THR A 47 -7.475 -0.152 -1.646 1.00 0.00 N ATOM 719 CA THR A 47 -7.948 -1.171 -2.574 1.00 0.00 C ATOM 720 C THR A 47 -7.012 -1.302 -3.770 1.00 0.00 C ATOM 721 O THR A 47 -7.144 -0.577 -4.755 1.00 0.00 O ATOM 722 CB THR A 47 -9.368 -0.856 -3.079 1.00 0.00 C ATOM 723 OG1 THR A 47 -10.250 -0.657 -1.969 1.00 0.00 O ATOM 724 CG2 THR A 47 -9.894 -1.983 -3.956 1.00 0.00 C ATOM 0 H THR A 47 -7.298 0.757 -2.073 1.00 0.00 H new ATOM 0 HA THR A 47 -7.967 -2.113 -2.026 1.00 0.00 H new ATOM 0 HB THR A 47 -9.323 0.056 -3.675 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.151 -0.455 -2.299 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.899 -1.737 -4.301 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.237 -2.112 -4.816 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.924 -2.908 -3.380 1.00 0.00 H new ATOM 732 N ASN A 48 -6.067 -2.232 -3.678 1.00 0.00 N ATOM 733 CA ASN A 48 -5.109 -2.458 -4.754 1.00 0.00 C ATOM 734 C ASN A 48 -5.777 -2.308 -6.117 1.00 0.00 C ATOM 735 O ASN A 48 -6.912 -2.744 -6.317 1.00 0.00 O ATOM 736 CB ASN A 48 -4.488 -3.851 -4.628 1.00 0.00 C ATOM 737 CG ASN A 48 -3.266 -4.020 -5.510 1.00 0.00 C ATOM 738 OD1 ASN A 48 -3.153 -3.390 -6.561 1.00 0.00 O ATOM 739 ND2 ASN A 48 -2.344 -4.876 -5.084 1.00 0.00 N ATOM 0 H ASN A 48 -5.944 -2.841 -2.869 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.322 -1.708 -4.670 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -4.211 -4.030 -3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -5.231 -4.603 -4.893 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -1.500 -5.033 -5.635 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.480 -5.377 -4.206 1.00 0.00 H new ATOM 746 N LEU A 49 -5.066 -1.689 -7.053 1.00 0.00 N ATOM 747 CA LEU A 49 -5.589 -1.481 -8.399 1.00 0.00 C ATOM 748 C LEU A 49 -5.310 -2.692 -9.284 1.00 0.00 C ATOM 749 O LEU A 49 -6.082 -3.000 -10.192 1.00 0.00 O ATOM 750 CB LEU A 49 -4.970 -0.228 -9.020 1.00 0.00 C ATOM 751 CG LEU A 49 -5.488 1.110 -8.491 1.00 0.00 C ATOM 752 CD1 LEU A 49 -4.770 2.266 -9.168 1.00 0.00 C ATOM 753 CD2 LEU A 49 -6.992 1.219 -8.697 1.00 0.00 C ATOM 0 H LEU A 49 -4.126 -1.322 -6.905 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.668 -1.348 -8.326 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.892 -0.264 -8.864 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.138 -0.260 -10.097 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.284 1.159 -7.421 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.152 3.210 -8.779 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.701 2.197 -8.968 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.942 2.221 -10.243 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -7.343 2.177 -8.315 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.220 1.147 -9.761 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.492 0.410 -8.164 1.00 0.00 H new ATOM 765 N ARG A 50 -4.204 -3.375 -9.012 1.00 0.00 N ATOM 766 CA ARG A 50 -3.824 -4.553 -9.783 1.00 0.00 C ATOM 767 C ARG A 50 -4.705 -5.746 -9.423 1.00 0.00 C ATOM 768 O ARG A 50 -5.494 -6.219 -10.242 1.00 0.00 O ATOM 769 CB ARG A 50 -2.354 -4.898 -9.536 1.00 0.00 C ATOM 770 CG ARG A 50 -1.935 -6.235 -10.126 1.00 0.00 C ATOM 771 CD ARG A 50 -0.770 -6.841 -9.359 1.00 0.00 C ATOM 772 NE ARG A 50 0.518 -6.347 -9.839 1.00 0.00 N ATOM 773 CZ ARG A 50 1.088 -6.756 -10.967 1.00 0.00 C ATOM 774 NH1 ARG A 50 0.488 -7.661 -11.727 1.00 0.00 N ATOM 775 NH2 ARG A 50 2.261 -6.259 -11.337 1.00 0.00 N ATOM 0 H ARG A 50 -3.555 -3.133 -8.263 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.964 -4.325 -10.840 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.729 -4.112 -9.959 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.168 -4.910 -8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.781 -6.923 -10.109 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.654 -6.101 -11.171 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.875 -6.610 -8.299 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.800 -7.927 -9.453 1.00 0.00 H new ATOM 0 HE ARG A 50 1.007 -5.650 -9.277 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.414 -8.046 -11.446 1.00 0.00 H new ATOM 0 HH12 ARG A 50 0.928 -7.973 -12.593 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.726 -5.562 -10.755 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.698 -6.574 -12.203 1.00 0.00 H new ATOM 789 N THR A 51 -4.565 -6.229 -8.192 1.00 0.00 N ATOM 790 CA THR A 51 -5.346 -7.367 -7.724 1.00 0.00 C ATOM 791 C THR A 51 -6.818 -7.000 -7.577 1.00 0.00 C ATOM 792 O THR A 51 -7.696 -7.853 -7.705 1.00 0.00 O ATOM 793 CB THR A 51 -4.822 -7.891 -6.374 1.00 0.00 C ATOM 794 OG1 THR A 51 -4.996 -6.894 -5.361 1.00 0.00 O ATOM 795 CG2 THR A 51 -3.351 -8.268 -6.474 1.00 0.00 C ATOM 0 H THR A 51 -3.918 -5.849 -7.501 1.00 0.00 H new ATOM 0 HA THR A 51 -5.243 -8.151 -8.474 1.00 0.00 H new ATOM 0 HB THR A 51 -5.392 -8.781 -6.109 1.00 0.00 H new ATOM 0 HG1 THR A 51 -4.662 -7.235 -4.505 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.003 -8.635 -5.509 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.225 -9.047 -7.225 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.769 -7.392 -6.760 1.00 0.00 H new ATOM 803 N ASP A 52 -7.081 -5.726 -7.308 1.00 0.00 N ATOM 804 CA ASP A 52 -8.448 -5.245 -7.145 1.00 0.00 C ATOM 805 C ASP A 52 -9.073 -5.806 -5.871 1.00 0.00 C ATOM 806 O ASP A 52 -10.244 -6.184 -5.858 1.00 0.00 O ATOM 807 CB ASP A 52 -9.296 -5.634 -8.357 1.00 0.00 C ATOM 808 CG ASP A 52 -10.438 -4.666 -8.599 1.00 0.00 C ATOM 809 OD1 ASP A 52 -10.194 -3.442 -8.567 1.00 0.00 O ATOM 810 OD2 ASP A 52 -11.575 -5.133 -8.821 1.00 0.00 O ATOM 0 H ASP A 52 -6.365 -5.008 -7.198 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.418 -4.158 -7.066 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.662 -5.673 -9.243 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.698 -6.636 -8.209 1.00 0.00 H new ATOM 815 N GLU A 53 -8.283 -5.858 -4.803 1.00 0.00 N ATOM 816 CA GLU A 53 -8.759 -6.375 -3.526 1.00 0.00 C ATOM 817 C GLU A 53 -8.596 -5.333 -2.423 1.00 0.00 C ATOM 818 O GLU A 53 -7.676 -4.516 -2.458 1.00 0.00 O ATOM 819 CB GLU A 53 -8.002 -7.651 -3.153 1.00 0.00 C ATOM 820 CG GLU A 53 -8.413 -8.864 -3.971 1.00 0.00 C ATOM 821 CD GLU A 53 -7.958 -10.169 -3.348 1.00 0.00 C ATOM 822 OE1 GLU A 53 -8.438 -10.499 -2.243 1.00 0.00 O ATOM 823 OE2 GLU A 53 -7.123 -10.861 -3.966 1.00 0.00 O ATOM 0 H GLU A 53 -7.311 -5.549 -4.797 1.00 0.00 H new ATOM 0 HA GLU A 53 -9.819 -6.607 -3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.933 -7.481 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.164 -7.864 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.498 -8.875 -4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.995 -8.780 -4.974 1.00 0.00 H new ATOM 830 N GLN A 54 -9.496 -5.368 -1.446 1.00 0.00 N ATOM 831 CA GLN A 54 -9.453 -4.427 -0.333 1.00 0.00 C ATOM 832 C GLN A 54 -8.737 -5.035 0.868 1.00 0.00 C ATOM 833 O GLN A 54 -8.811 -6.241 1.102 1.00 0.00 O ATOM 834 CB GLN A 54 -10.870 -4.006 0.062 1.00 0.00 C ATOM 835 CG GLN A 54 -11.786 -3.763 -1.127 1.00 0.00 C ATOM 836 CD GLN A 54 -13.249 -3.969 -0.788 1.00 0.00 C ATOM 837 OE1 GLN A 54 -13.621 -4.970 -0.175 1.00 0.00 O ATOM 838 NE2 GLN A 54 -14.088 -3.020 -1.184 1.00 0.00 N ATOM 0 H GLN A 54 -10.264 -6.038 -1.402 1.00 0.00 H new ATOM 0 HA GLN A 54 -8.897 -3.547 -0.656 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -11.307 -4.779 0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.816 -3.097 0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -11.641 -2.746 -1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.507 -4.435 -1.939 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.736 -2.207 -1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -15.084 -3.104 -0.983 1.00 0.00 H new ATOM 847 N GLY A 55 -8.043 -4.192 1.627 1.00 0.00 N ATOM 848 CA GLY A 55 -7.324 -4.666 2.795 1.00 0.00 C ATOM 849 C GLY A 55 -6.588 -3.553 3.514 1.00 0.00 C ATOM 850 O GLY A 55 -6.871 -2.373 3.301 1.00 0.00 O ATOM 0 H GLY A 55 -7.966 -3.190 1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.026 -5.137 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.611 -5.433 2.492 1.00 0.00 H new ATOM 854 N LEU A 56 -5.642 -3.927 4.368 1.00 0.00 N ATOM 855 CA LEU A 56 -4.864 -2.950 5.123 1.00 0.00 C ATOM 856 C LEU A 56 -3.390 -3.009 4.732 1.00 0.00 C ATOM 857 O LEU A 56 -2.822 -4.090 4.574 1.00 0.00 O ATOM 858 CB LEU A 56 -5.015 -3.200 6.624 1.00 0.00 C ATOM 859 CG LEU A 56 -6.423 -3.028 7.195 1.00 0.00 C ATOM 860 CD1 LEU A 56 -6.556 -3.764 8.519 1.00 0.00 C ATOM 861 CD2 LEU A 56 -6.752 -1.552 7.368 1.00 0.00 C ATOM 0 H LEU A 56 -5.395 -4.899 4.555 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.245 -1.957 4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.679 -4.214 6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -4.345 -2.523 7.154 1.00 0.00 H new ATOM 0 HG LEU A 56 -7.135 -3.458 6.491 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.565 -3.630 8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -6.364 -4.826 8.366 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.835 -3.364 9.232 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.758 -1.449 7.775 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.035 -1.097 8.052 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.699 -1.052 6.401 1.00 0.00 H new ATOM 873 N ILE A 57 -2.778 -1.840 4.579 1.00 0.00 N ATOM 874 CA ILE A 57 -1.370 -1.758 4.210 1.00 0.00 C ATOM 875 C ILE A 57 -0.636 -0.732 5.066 1.00 0.00 C ATOM 876 O ILE A 57 -1.219 0.261 5.500 1.00 0.00 O ATOM 877 CB ILE A 57 -1.197 -1.389 2.725 1.00 0.00 C ATOM 878 CG1 ILE A 57 -1.893 -0.060 2.423 1.00 0.00 C ATOM 879 CG2 ILE A 57 -1.749 -2.495 1.836 1.00 0.00 C ATOM 880 CD1 ILE A 57 -1.323 0.661 1.221 1.00 0.00 C ATOM 0 H ILE A 57 -3.235 -0.937 4.705 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.941 -2.745 4.383 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.133 -1.277 2.515 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.954 -0.245 2.256 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.815 0.588 3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.619 -2.219 0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.214 -3.423 2.036 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.809 -2.635 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.864 1.594 1.066 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.269 0.877 1.393 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.425 0.032 0.337 1.00 0.00 H new ATOM 892 N VAL A 58 0.649 -0.978 5.303 1.00 0.00 N ATOM 893 CA VAL A 58 1.465 -0.074 6.105 1.00 0.00 C ATOM 894 C VAL A 58 1.938 1.118 5.279 1.00 0.00 C ATOM 895 O VAL A 58 2.303 0.971 4.113 1.00 0.00 O ATOM 896 CB VAL A 58 2.692 -0.796 6.692 1.00 0.00 C ATOM 897 CG1 VAL A 58 3.712 -1.089 5.603 1.00 0.00 C ATOM 898 CG2 VAL A 58 3.313 0.030 7.808 1.00 0.00 C ATOM 0 H VAL A 58 1.147 -1.796 4.951 1.00 0.00 H new ATOM 0 HA VAL A 58 0.836 0.279 6.922 1.00 0.00 H new ATOM 0 HB VAL A 58 2.365 -1.746 7.114 1.00 0.00 H new ATOM 0 HG11 VAL A 58 4.572 -1.599 6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.259 -1.724 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.037 -0.153 5.148 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.179 -0.496 8.211 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.626 0.997 7.414 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.579 0.182 8.600 1.00 0.00 H new ATOM 908 N GLU A 59 1.929 2.297 5.893 1.00 0.00 N ATOM 909 CA GLU A 59 2.357 3.514 5.214 1.00 0.00 C ATOM 910 C GLU A 59 3.879 3.591 5.142 1.00 0.00 C ATOM 911 O GLU A 59 4.442 4.608 4.737 1.00 0.00 O ATOM 912 CB GLU A 59 1.806 4.747 5.933 1.00 0.00 C ATOM 913 CG GLU A 59 2.484 5.028 7.264 1.00 0.00 C ATOM 914 CD GLU A 59 2.111 6.383 7.834 1.00 0.00 C ATOM 915 OE1 GLU A 59 1.018 6.497 8.426 1.00 0.00 O ATOM 916 OE2 GLU A 59 2.913 7.329 7.688 1.00 0.00 O ATOM 0 H GLU A 59 1.630 2.435 6.858 1.00 0.00 H new ATOM 0 HA GLU A 59 1.964 3.489 4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.921 5.616 5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 59 0.737 4.613 6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.212 4.250 7.978 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.565 4.977 7.135 1.00 0.00 H new ATOM 923 N ASP A 60 4.539 2.509 5.540 1.00 0.00 N ATOM 924 CA ASP A 60 5.996 2.452 5.521 1.00 0.00 C ATOM 925 C ASP A 60 6.496 1.737 4.269 1.00 0.00 C ATOM 926 O ASP A 60 7.631 1.941 3.836 1.00 0.00 O ATOM 927 CB ASP A 60 6.516 1.740 6.771 1.00 0.00 C ATOM 928 CG ASP A 60 7.987 2.010 7.021 1.00 0.00 C ATOM 929 OD1 ASP A 60 8.475 3.080 6.598 1.00 0.00 O ATOM 930 OD2 ASP A 60 8.650 1.152 7.640 1.00 0.00 O ATOM 0 H ASP A 60 4.088 1.659 5.880 1.00 0.00 H new ATOM 0 HA ASP A 60 6.375 3.474 5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.938 2.063 7.637 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.359 0.666 6.666 1.00 0.00 H new ATOM 935 N LEU A 61 5.642 0.899 3.692 1.00 0.00 N ATOM 936 CA LEU A 61 5.997 0.153 2.490 1.00 0.00 C ATOM 937 C LEU A 61 5.571 0.908 1.234 1.00 0.00 C ATOM 938 O LEU A 61 6.053 0.630 0.136 1.00 0.00 O ATOM 939 CB LEU A 61 5.344 -1.230 2.513 1.00 0.00 C ATOM 940 CG LEU A 61 6.100 -2.317 3.279 1.00 0.00 C ATOM 941 CD1 LEU A 61 5.205 -3.524 3.515 1.00 0.00 C ATOM 942 CD2 LEU A 61 7.359 -2.722 2.527 1.00 0.00 C ATOM 0 H LEU A 61 4.699 0.719 4.037 1.00 0.00 H new ATOM 0 HA LEU A 61 7.081 0.037 2.472 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.349 -1.133 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.211 -1.564 1.484 1.00 0.00 H new ATOM 0 HG LEU A 61 6.394 -1.914 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.760 -4.287 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.334 -3.223 4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.879 -3.928 2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.884 -3.496 3.087 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.088 -3.106 1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.009 -1.854 2.411 1.00 0.00 H new ATOM 954 N VAL A 62 4.666 1.866 1.405 1.00 0.00 N ATOM 955 CA VAL A 62 4.178 2.664 0.287 1.00 0.00 C ATOM 956 C VAL A 62 4.758 4.074 0.323 1.00 0.00 C ATOM 957 O VAL A 62 5.199 4.547 1.369 1.00 0.00 O ATOM 958 CB VAL A 62 2.640 2.754 0.291 1.00 0.00 C ATOM 959 CG1 VAL A 62 2.024 1.365 0.359 1.00 0.00 C ATOM 960 CG2 VAL A 62 2.160 3.616 1.449 1.00 0.00 C ATOM 0 H VAL A 62 4.256 2.108 2.307 1.00 0.00 H new ATOM 0 HA VAL A 62 4.504 2.163 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 62 2.318 3.223 -0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.937 1.449 0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.342 0.783 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.351 0.866 1.271 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.071 3.669 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.491 3.178 2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.573 4.620 1.351 1.00 0.00 H new ATOM 970 N GLU A 63 4.754 4.739 -0.828 1.00 0.00 N ATOM 971 CA GLU A 63 5.281 6.095 -0.928 1.00 0.00 C ATOM 972 C GLU A 63 4.237 7.043 -1.512 1.00 0.00 C ATOM 973 O GLU A 63 3.342 6.621 -2.244 1.00 0.00 O ATOM 974 CB GLU A 63 6.542 6.113 -1.794 1.00 0.00 C ATOM 975 CG GLU A 63 6.269 5.899 -3.273 1.00 0.00 C ATOM 976 CD GLU A 63 7.314 6.549 -4.159 1.00 0.00 C ATOM 977 OE1 GLU A 63 7.546 7.766 -4.007 1.00 0.00 O ATOM 978 OE2 GLU A 63 7.899 5.840 -5.004 1.00 0.00 O ATOM 0 H GLU A 63 4.392 4.361 -1.704 1.00 0.00 H new ATOM 0 HA GLU A 63 5.533 6.434 0.077 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.050 7.068 -1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.224 5.338 -1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.236 4.830 -3.481 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.287 6.303 -3.520 1.00 0.00 H new ATOM 985 N GLU A 64 4.359 8.324 -1.181 1.00 0.00 N ATOM 986 CA GLU A 64 3.425 9.332 -1.670 1.00 0.00 C ATOM 987 C GLU A 64 3.821 9.807 -3.065 1.00 0.00 C ATOM 988 O GLU A 64 4.983 10.122 -3.320 1.00 0.00 O ATOM 989 CB GLU A 64 3.373 10.521 -0.710 1.00 0.00 C ATOM 990 CG GLU A 64 4.671 11.309 -0.645 1.00 0.00 C ATOM 991 CD GLU A 64 4.672 12.341 0.465 1.00 0.00 C ATOM 992 OE1 GLU A 64 3.683 13.095 0.576 1.00 0.00 O ATOM 993 OE2 GLU A 64 5.663 12.395 1.224 1.00 0.00 O ATOM 0 H GLU A 64 5.095 8.689 -0.576 1.00 0.00 H new ATOM 0 HA GLU A 64 2.436 8.878 -1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.567 11.189 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.127 10.160 0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 64 5.503 10.620 -0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.837 11.808 -1.600 1.00 0.00 H new