USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 454 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 10 MET CE :methyl 154:sc= -0.97 (180deg=-3.27!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -164:sc= 1.17 USER MOD Single : A 21 SER OG : rot 71:sc= 0.587 USER MOD Single : A 22 SER OG : rot -150:sc= -0.106 USER MOD Single : A 24 ASN : amide:sc= -2.31! C(o=-2.3!,f=-2.7!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.529 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.0483 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 ASN :FLIP amide:sc= 0.0331 F(o=-0.71,f=0.033) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.749 -7.685 2.963 1.00 0.00 N ATOM 67 CA ARG A 8 -6.908 -6.818 2.791 1.00 0.00 C ATOM 68 C ARG A 8 -6.744 -5.929 1.561 1.00 0.00 C ATOM 69 O ARG A 8 -5.635 -5.512 1.228 1.00 0.00 O ATOM 70 CB ARG A 8 -7.114 -5.953 4.035 1.00 0.00 C ATOM 71 CG ARG A 8 -6.067 -4.863 4.200 1.00 0.00 C ATOM 72 CD ARG A 8 -6.531 -3.787 5.168 1.00 0.00 C ATOM 73 NE ARG A 8 -6.538 -4.260 6.550 1.00 0.00 N ATOM 74 CZ ARG A 8 -6.443 -3.455 7.602 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.335 -2.145 7.432 1.00 0.00 N ATOM 76 NH2 ARG A 8 -6.457 -3.961 8.829 1.00 0.00 N ATOM 0 HA ARG A 8 -7.785 -7.450 2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.101 -5.493 3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.103 -6.592 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.137 -5.302 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.852 -4.414 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.877 -2.919 5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.533 -3.459 4.892 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.620 -5.263 6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.325 -1.752 6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.262 -1.530 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.541 -4.969 8.964 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.384 -3.342 9.637 1.00 0.00 H new ATOM 90 N ARG A 9 -7.856 -5.644 0.891 1.00 0.00 N ATOM 91 CA ARG A 9 -7.835 -4.806 -0.302 1.00 0.00 C ATOM 92 C ARG A 9 -7.994 -3.333 0.065 1.00 0.00 C ATOM 93 O ARG A 9 -9.094 -2.876 0.375 1.00 0.00 O ATOM 94 CB ARG A 9 -8.947 -5.226 -1.265 1.00 0.00 C ATOM 95 CG ARG A 9 -8.547 -6.352 -2.204 1.00 0.00 C ATOM 96 CD ARG A 9 -9.750 -6.914 -2.945 1.00 0.00 C ATOM 97 NE ARG A 9 -10.166 -6.050 -4.047 1.00 0.00 N ATOM 98 CZ ARG A 9 -9.629 -6.098 -5.261 1.00 0.00 C ATOM 99 NH1 ARG A 9 -8.661 -6.963 -5.527 1.00 0.00 N ATOM 100 NH2 ARG A 9 -10.061 -5.279 -6.212 1.00 0.00 N ATOM 0 H ARG A 9 -8.782 -5.981 1.154 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.870 -4.938 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.817 -5.538 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.250 -4.362 -1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.815 -5.985 -2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.065 -7.147 -1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.508 -7.904 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.579 -7.038 -2.249 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.909 -5.373 -3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.327 -7.594 -4.799 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.250 -6.998 -6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.806 -4.612 -6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.648 -5.317 -7.144 1.00 0.00 H new ATOM 114 N MET A 10 -6.889 -2.597 0.028 1.00 0.00 N ATOM 115 CA MET A 10 -6.906 -1.176 0.356 1.00 0.00 C ATOM 116 C MET A 10 -7.022 -0.328 -0.907 1.00 0.00 C ATOM 117 O MET A 10 -6.526 -0.706 -1.968 1.00 0.00 O ATOM 118 CB MET A 10 -5.641 -0.793 1.127 1.00 0.00 C ATOM 119 CG MET A 10 -5.181 -1.860 2.107 1.00 0.00 C ATOM 120 SD MET A 10 -4.187 -1.186 3.452 1.00 0.00 S ATOM 121 CE MET A 10 -5.455 -0.415 4.456 1.00 0.00 C ATOM 0 H MET A 10 -5.970 -2.960 -0.226 1.00 0.00 H new ATOM 0 HA MET A 10 -7.777 -0.984 0.983 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.839 -0.593 0.417 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.823 0.134 1.671 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.052 -2.366 2.523 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.600 -2.612 1.573 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.120 -0.367 5.492 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.646 0.594 4.089 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.372 -1.002 4.398 1.00 0.00 H new ATOM 131 N VAL A 11 -7.681 0.820 -0.785 1.00 0.00 N ATOM 132 CA VAL A 11 -7.861 1.722 -1.916 1.00 0.00 C ATOM 133 C VAL A 11 -7.011 2.978 -1.759 1.00 0.00 C ATOM 134 O VAL A 11 -7.114 3.688 -0.760 1.00 0.00 O ATOM 135 CB VAL A 11 -9.337 2.131 -2.078 1.00 0.00 C ATOM 136 CG1 VAL A 11 -9.785 2.990 -0.905 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.545 2.863 -3.395 1.00 0.00 C ATOM 0 H VAL A 11 -8.099 1.147 0.086 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.542 1.180 -2.806 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.947 1.228 -2.090 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.830 3.269 -1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.674 2.427 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.172 3.890 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.593 3.145 -3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.925 3.759 -3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.266 2.210 -4.222 1.00 0.00 H new ATOM 147 N ALA A 12 -6.171 3.245 -2.753 1.00 0.00 N ATOM 148 CA ALA A 12 -5.304 4.417 -2.727 1.00 0.00 C ATOM 149 C ALA A 12 -6.121 5.701 -2.638 1.00 0.00 C ATOM 150 O ALA A 12 -6.802 6.083 -3.591 1.00 0.00 O ATOM 151 CB ALA A 12 -4.411 4.441 -3.959 1.00 0.00 C ATOM 0 H ALA A 12 -6.072 2.666 -3.587 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.676 4.354 -1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.769 5.321 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.794 3.543 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.029 4.476 -4.856 1.00 0.00 H new ATOM 157 N LEU A 13 -6.049 6.365 -1.490 1.00 0.00 N ATOM 158 CA LEU A 13 -6.782 7.607 -1.276 1.00 0.00 C ATOM 159 C LEU A 13 -6.139 8.758 -2.043 1.00 0.00 C ATOM 160 O LEU A 13 -6.812 9.714 -2.428 1.00 0.00 O ATOM 161 CB LEU A 13 -6.836 7.941 0.216 1.00 0.00 C ATOM 162 CG LEU A 13 -7.588 6.945 1.099 1.00 0.00 C ATOM 163 CD1 LEU A 13 -7.281 7.197 2.568 1.00 0.00 C ATOM 164 CD2 LEU A 13 -9.086 7.030 0.843 1.00 0.00 C ATOM 0 H LEU A 13 -5.490 6.063 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.797 7.469 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.814 8.025 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.299 8.921 0.332 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.253 5.939 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.825 6.479 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.211 7.085 2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.587 8.208 2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.605 6.314 1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.437 8.037 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.290 6.800 -0.203 1.00 0.00 H new ATOM 176 N TYR A 14 -4.832 8.658 -2.264 1.00 0.00 N ATOM 177 CA TYR A 14 -4.098 9.690 -2.985 1.00 0.00 C ATOM 178 C TYR A 14 -2.887 9.099 -3.700 1.00 0.00 C ATOM 179 O TYR A 14 -2.077 8.395 -3.096 1.00 0.00 O ATOM 180 CB TYR A 14 -3.648 10.792 -2.023 1.00 0.00 C ATOM 181 CG TYR A 14 -4.740 11.266 -1.092 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.655 12.230 -1.496 1.00 0.00 C ATOM 183 CD2 TYR A 14 -4.857 10.750 0.193 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.654 12.667 -0.648 1.00 0.00 C ATOM 185 CE2 TYR A 14 -5.854 11.180 1.047 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.750 12.139 0.622 1.00 0.00 C ATOM 187 OH TYR A 14 -7.744 12.570 1.470 1.00 0.00 O ATOM 0 H TYR A 14 -4.260 7.872 -1.954 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.765 10.119 -3.733 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.810 10.425 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.282 11.640 -2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.584 12.645 -2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.157 10.000 0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.356 13.418 -0.978 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.932 10.768 2.042 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.672 12.097 2.325 1.00 0.00 H new ATOM 197 N ASP A 15 -2.771 9.389 -4.991 1.00 0.00 N ATOM 198 CA ASP A 15 -1.659 8.888 -5.791 1.00 0.00 C ATOM 199 C ASP A 15 -0.338 9.048 -5.045 1.00 0.00 C ATOM 200 O ASP A 15 0.062 10.161 -4.702 1.00 0.00 O ATOM 201 CB ASP A 15 -1.594 9.623 -7.131 1.00 0.00 C ATOM 202 CG ASP A 15 -0.811 10.917 -7.044 1.00 0.00 C ATOM 203 OD1 ASP A 15 -1.147 11.757 -6.184 1.00 0.00 O ATOM 204 OD2 ASP A 15 0.139 11.091 -7.837 1.00 0.00 O ATOM 0 H ASP A 15 -3.433 9.969 -5.506 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.826 7.827 -5.976 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.135 8.973 -7.876 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.606 9.837 -7.474 1.00 0.00 H new ATOM 209 N TYR A 16 0.334 7.929 -4.796 1.00 0.00 N ATOM 210 CA TYR A 16 1.608 7.945 -4.087 1.00 0.00 C ATOM 211 C TYR A 16 2.776 8.017 -5.067 1.00 0.00 C ATOM 212 O TYR A 16 2.601 7.835 -6.272 1.00 0.00 O ATOM 213 CB TYR A 16 1.742 6.700 -3.208 1.00 0.00 C ATOM 214 CG TYR A 16 3.098 6.564 -2.554 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.521 7.469 -1.589 1.00 0.00 C ATOM 216 CD2 TYR A 16 3.958 5.530 -2.903 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.759 7.349 -0.990 1.00 0.00 C ATOM 218 CE2 TYR A 16 5.198 5.400 -2.308 1.00 0.00 C ATOM 219 CZ TYR A 16 5.594 6.312 -1.352 1.00 0.00 C ATOM 220 OH TYR A 16 6.829 6.188 -0.758 1.00 0.00 O ATOM 0 H TYR A 16 0.018 7.000 -5.075 1.00 0.00 H new ATOM 0 HA TYR A 16 1.632 8.833 -3.455 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.976 6.728 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.550 5.815 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.870 8.281 -1.302 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.652 4.815 -3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.072 8.063 -0.242 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.853 4.589 -2.590 1.00 0.00 H new ATOM 0 HH TYR A 16 7.384 5.575 -1.283 1.00 0.00 H new ATOM 230 N ASP A 17 3.966 8.282 -4.540 1.00 0.00 N ATOM 231 CA ASP A 17 5.164 8.376 -5.366 1.00 0.00 C ATOM 232 C ASP A 17 6.421 8.181 -4.525 1.00 0.00 C ATOM 233 O ASP A 17 6.836 9.062 -3.771 1.00 0.00 O ATOM 234 CB ASP A 17 5.215 9.730 -6.075 1.00 0.00 C ATOM 235 CG ASP A 17 4.538 10.828 -5.278 1.00 0.00 C ATOM 236 OD1 ASP A 17 5.059 11.185 -4.201 1.00 0.00 O ATOM 237 OD2 ASP A 17 3.487 11.328 -5.730 1.00 0.00 O ATOM 0 H ASP A 17 4.127 8.436 -3.545 1.00 0.00 H new ATOM 0 HA ASP A 17 5.123 7.584 -6.114 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.255 10.004 -6.254 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.735 9.644 -7.050 1.00 0.00 H new ATOM 242 N PRO A 18 7.042 6.999 -4.653 1.00 0.00 N ATOM 243 CA PRO A 18 8.261 6.660 -3.912 1.00 0.00 C ATOM 244 C PRO A 18 9.470 7.458 -4.388 1.00 0.00 C ATOM 245 O PRO A 18 10.497 7.509 -3.712 1.00 0.00 O ATOM 246 CB PRO A 18 8.453 5.171 -4.207 1.00 0.00 C ATOM 247 CG PRO A 18 7.767 4.952 -5.512 1.00 0.00 C ATOM 248 CD PRO A 18 6.603 5.903 -5.533 1.00 0.00 C ATOM 0 HA PRO A 18 8.170 6.890 -2.850 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.510 4.912 -4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.018 4.552 -3.422 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.443 5.144 -6.345 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.429 3.920 -5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.392 6.258 -6.542 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.692 5.432 -5.164 1.00 0.00 H new ATOM 256 N ARG A 19 9.340 8.081 -5.555 1.00 0.00 N ATOM 257 CA ARG A 19 10.422 8.876 -6.122 1.00 0.00 C ATOM 258 C ARG A 19 10.304 10.337 -5.698 1.00 0.00 C ATOM 259 O ARG A 19 11.189 11.146 -5.973 1.00 0.00 O ATOM 260 CB ARG A 19 10.414 8.774 -7.648 1.00 0.00 C ATOM 261 CG ARG A 19 10.685 7.372 -8.167 1.00 0.00 C ATOM 262 CD ARG A 19 12.175 7.077 -8.225 1.00 0.00 C ATOM 263 NE ARG A 19 12.494 6.062 -9.225 1.00 0.00 N ATOM 264 CZ ARG A 19 13.731 5.787 -9.624 1.00 0.00 C ATOM 265 NH1 ARG A 19 14.760 6.447 -9.110 1.00 0.00 N ATOM 266 NH2 ARG A 19 13.941 4.848 -10.538 1.00 0.00 N ATOM 0 H ARG A 19 8.495 8.050 -6.126 1.00 0.00 H new ATOM 0 HA ARG A 19 11.365 8.481 -5.744 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.446 9.109 -8.021 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.164 9.453 -8.053 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.194 6.643 -7.522 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.252 7.261 -9.161 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.717 7.994 -8.454 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.516 6.741 -7.246 1.00 0.00 H new ATOM 0 HE ARG A 19 11.725 5.535 -9.640 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.603 7.168 -8.406 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.708 6.233 -9.419 1.00 0.00 H new ATOM 0 HH21 ARG A 19 13.152 4.337 -10.935 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.891 4.637 -10.844 1.00 0.00 H new ATOM 280 N GLU A 20 9.204 10.665 -5.027 1.00 0.00 N ATOM 281 CA GLU A 20 8.970 12.029 -4.567 1.00 0.00 C ATOM 282 C GLU A 20 8.848 12.077 -3.047 1.00 0.00 C ATOM 283 O GLU A 20 9.621 12.756 -2.372 1.00 0.00 O ATOM 284 CB GLU A 20 7.702 12.597 -5.209 1.00 0.00 C ATOM 285 CG GLU A 20 7.936 13.207 -6.581 1.00 0.00 C ATOM 286 CD GLU A 20 8.305 14.676 -6.512 1.00 0.00 C ATOM 287 OE1 GLU A 20 7.764 15.383 -5.636 1.00 0.00 O ATOM 288 OE2 GLU A 20 9.135 15.118 -7.333 1.00 0.00 O ATOM 0 H GLU A 20 8.462 10.006 -4.790 1.00 0.00 H new ATOM 0 HA GLU A 20 9.824 12.637 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.961 11.802 -5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.280 13.356 -4.550 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.732 12.660 -7.087 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.036 13.090 -7.184 1.00 0.00 H new ATOM 295 N SER A 21 7.870 11.351 -2.514 1.00 0.00 N ATOM 296 CA SER A 21 7.642 11.313 -1.074 1.00 0.00 C ATOM 297 C SER A 21 8.800 10.623 -0.359 1.00 0.00 C ATOM 298 O SER A 21 9.456 11.216 0.498 1.00 0.00 O ATOM 299 CB SER A 21 6.332 10.588 -0.762 1.00 0.00 C ATOM 300 OG SER A 21 5.218 11.317 -1.249 1.00 0.00 O ATOM 0 H SER A 21 7.223 10.781 -3.058 1.00 0.00 H new ATOM 0 HA SER A 21 7.575 12.340 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.346 9.595 -1.212 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.237 10.449 0.315 1.00 0.00 H new ATOM 0 HG SER A 21 5.200 11.271 -2.228 1.00 0.00 H new ATOM 306 N SER A 22 9.046 9.368 -0.719 1.00 0.00 N ATOM 307 CA SER A 22 10.122 8.594 -0.110 1.00 0.00 C ATOM 308 C SER A 22 11.464 9.298 -0.288 1.00 0.00 C ATOM 309 O SER A 22 11.730 9.935 -1.307 1.00 0.00 O ATOM 310 CB SER A 22 10.182 7.194 -0.723 1.00 0.00 C ATOM 311 OG SER A 22 10.643 6.243 0.221 1.00 0.00 O ATOM 0 H SER A 22 8.515 8.865 -1.430 1.00 0.00 H new ATOM 0 HA SER A 22 9.915 8.507 0.957 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.193 6.907 -1.079 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.843 7.201 -1.589 1.00 0.00 H new ATOM 0 HG SER A 22 11.113 5.520 -0.245 1.00 0.00 H new ATOM 317 N PRO A 23 12.331 9.181 0.729 1.00 0.00 N ATOM 318 CA PRO A 23 13.661 9.798 0.710 1.00 0.00 C ATOM 319 C PRO A 23 14.595 9.131 -0.293 1.00 0.00 C ATOM 320 O PRO A 23 15.788 9.430 -0.338 1.00 0.00 O ATOM 321 CB PRO A 23 14.170 9.587 2.138 1.00 0.00 C ATOM 322 CG PRO A 23 13.434 8.389 2.630 1.00 0.00 C ATOM 323 CD PRO A 23 12.081 8.437 1.975 1.00 0.00 C ATOM 0 HA PRO A 23 13.621 10.844 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.248 9.424 2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.970 10.458 2.762 1.00 0.00 H new ATOM 0 HG2 PRO A 23 13.962 7.472 2.369 1.00 0.00 H new ATOM 0 HG3 PRO A 23 13.343 8.406 3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.696 7.437 1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 23 11.348 8.942 2.604 1.00 0.00 H new ATOM 331 N ASN A 24 14.045 8.226 -1.096 1.00 0.00 N ATOM 332 CA ASN A 24 14.831 7.516 -2.099 1.00 0.00 C ATOM 333 C ASN A 24 15.707 6.450 -1.449 1.00 0.00 C ATOM 334 O ASN A 24 16.867 6.273 -1.821 1.00 0.00 O ATOM 335 CB ASN A 24 15.702 8.499 -2.884 1.00 0.00 C ATOM 336 CG ASN A 24 15.053 9.863 -3.024 1.00 0.00 C ATOM 337 OD1 ASN A 24 15.504 10.841 -2.428 1.00 0.00 O ATOM 338 ND2 ASN A 24 13.990 9.933 -3.816 1.00 0.00 N ATOM 0 H ASN A 24 13.059 7.967 -1.072 1.00 0.00 H new ATOM 0 HA ASN A 24 14.141 7.025 -2.785 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.664 8.607 -2.384 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.902 8.092 -3.875 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.512 10.824 -3.950 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.651 9.096 -4.290 1.00 0.00 H new ATOM 345 N VAL A 25 15.143 5.741 -0.477 1.00 0.00 N ATOM 346 CA VAL A 25 15.871 4.690 0.225 1.00 0.00 C ATOM 347 C VAL A 25 15.452 3.309 -0.267 1.00 0.00 C ATOM 348 O VAL A 25 14.528 2.701 0.274 1.00 0.00 O ATOM 349 CB VAL A 25 15.647 4.771 1.746 1.00 0.00 C ATOM 350 CG1 VAL A 25 16.262 6.044 2.309 1.00 0.00 C ATOM 351 CG2 VAL A 25 14.163 4.697 2.071 1.00 0.00 C ATOM 0 H VAL A 25 14.184 5.875 -0.157 1.00 0.00 H new ATOM 0 HA VAL A 25 16.929 4.843 0.013 1.00 0.00 H new ATOM 0 HB VAL A 25 16.140 3.919 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 25 16.094 6.084 3.385 1.00 0.00 H new ATOM 0 HG12 VAL A 25 17.333 6.050 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.800 6.911 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 25 14.024 4.756 3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.644 5.527 1.592 1.00 0.00 H new ATOM 0 HG23 VAL A 25 13.757 3.755 1.703 1.00 0.00 H new ATOM 361 N ASP A 26 16.137 2.819 -1.294 1.00 0.00 N ATOM 362 CA ASP A 26 15.837 1.508 -1.858 1.00 0.00 C ATOM 363 C ASP A 26 14.402 1.454 -2.372 1.00 0.00 C ATOM 364 O ASP A 26 13.734 0.425 -2.269 1.00 0.00 O ATOM 365 CB ASP A 26 16.059 0.416 -0.811 1.00 0.00 C ATOM 366 CG ASP A 26 17.511 0.304 -0.391 1.00 0.00 C ATOM 367 OD1 ASP A 26 18.346 -0.076 -1.238 1.00 0.00 O ATOM 368 OD2 ASP A 26 17.813 0.594 0.786 1.00 0.00 O ATOM 0 H ASP A 26 16.904 3.310 -1.753 1.00 0.00 H new ATOM 0 HA ASP A 26 16.511 1.337 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.446 0.626 0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.725 -0.541 -1.212 1.00 0.00 H new ATOM 373 N VAL A 27 13.934 2.568 -2.925 1.00 0.00 N ATOM 374 CA VAL A 27 12.578 2.647 -3.455 1.00 0.00 C ATOM 375 C VAL A 27 12.313 1.528 -4.456 1.00 0.00 C ATOM 376 O VAL A 27 11.165 1.251 -4.802 1.00 0.00 O ATOM 377 CB VAL A 27 12.320 4.003 -4.138 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.256 5.118 -3.105 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.395 4.289 -5.177 1.00 0.00 C ATOM 0 H VAL A 27 14.474 3.428 -3.018 1.00 0.00 H new ATOM 0 HA VAL A 27 11.901 2.541 -2.608 1.00 0.00 H new ATOM 0 HB VAL A 27 11.357 3.956 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.073 6.068 -3.606 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.447 4.917 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.202 5.169 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.197 5.251 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.371 4.317 -4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.388 3.504 -5.934 1.00 0.00 H new ATOM 389 N GLU A 28 13.383 0.888 -4.917 1.00 0.00 N ATOM 390 CA GLU A 28 13.265 -0.201 -5.879 1.00 0.00 C ATOM 391 C GLU A 28 12.195 -1.198 -5.444 1.00 0.00 C ATOM 392 O GLU A 28 11.570 -1.856 -6.275 1.00 0.00 O ATOM 393 CB GLU A 28 14.609 -0.916 -6.041 1.00 0.00 C ATOM 394 CG GLU A 28 15.597 -0.164 -6.916 1.00 0.00 C ATOM 395 CD GLU A 28 16.754 -1.033 -7.369 1.00 0.00 C ATOM 396 OE1 GLU A 28 17.273 -1.810 -6.540 1.00 0.00 O ATOM 397 OE2 GLU A 28 17.141 -0.936 -8.552 1.00 0.00 O ATOM 0 H GLU A 28 14.340 1.105 -4.640 1.00 0.00 H new ATOM 0 HA GLU A 28 12.971 0.226 -6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 28 15.051 -1.068 -5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.436 -1.904 -6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 28 15.077 0.227 -7.791 1.00 0.00 H new ATOM 0 HG3 GLU A 28 15.985 0.693 -6.366 1.00 0.00 H new ATOM 404 N ALA A 29 11.992 -1.304 -4.135 1.00 0.00 N ATOM 405 CA ALA A 29 10.997 -2.219 -3.588 1.00 0.00 C ATOM 406 C ALA A 29 9.648 -1.528 -3.422 1.00 0.00 C ATOM 407 O ALA A 29 8.599 -2.146 -3.599 1.00 0.00 O ATOM 408 CB ALA A 29 11.473 -2.782 -2.257 1.00 0.00 C ATOM 0 H ALA A 29 12.503 -0.768 -3.434 1.00 0.00 H new ATOM 0 HA ALA A 29 10.869 -3.041 -4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 29 10.720 -3.463 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.409 -3.321 -2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.631 -1.966 -1.552 1.00 0.00 H new ATOM 414 N GLU A 30 9.685 -0.244 -3.080 1.00 0.00 N ATOM 415 CA GLU A 30 8.464 0.529 -2.888 1.00 0.00 C ATOM 416 C GLU A 30 7.535 0.387 -4.090 1.00 0.00 C ATOM 417 O GLU A 30 7.985 0.166 -5.215 1.00 0.00 O ATOM 418 CB GLU A 30 8.799 2.005 -2.660 1.00 0.00 C ATOM 419 CG GLU A 30 9.356 2.296 -1.277 1.00 0.00 C ATOM 420 CD GLU A 30 9.774 3.744 -1.109 1.00 0.00 C ATOM 421 OE1 GLU A 30 8.892 4.626 -1.152 1.00 0.00 O ATOM 422 OE2 GLU A 30 10.985 3.995 -0.936 1.00 0.00 O ATOM 0 H GLU A 30 10.546 0.282 -2.930 1.00 0.00 H new ATOM 0 HA GLU A 30 7.953 0.139 -2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.524 2.324 -3.409 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.899 2.601 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.604 2.050 -0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.214 1.650 -1.092 1.00 0.00 H new ATOM 429 N LEU A 31 6.235 0.515 -3.844 1.00 0.00 N ATOM 430 CA LEU A 31 5.241 0.400 -4.906 1.00 0.00 C ATOM 431 C LEU A 31 4.686 1.770 -5.282 1.00 0.00 C ATOM 432 O LEU A 31 4.305 2.558 -4.416 1.00 0.00 O ATOM 433 CB LEU A 31 4.102 -0.521 -4.467 1.00 0.00 C ATOM 434 CG LEU A 31 4.334 -2.019 -4.671 1.00 0.00 C ATOM 435 CD1 LEU A 31 3.262 -2.827 -3.956 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.359 -2.357 -6.154 1.00 0.00 C ATOM 0 H LEU A 31 5.845 0.698 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 31 5.729 -0.027 -5.782 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.906 -0.345 -3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.201 -0.236 -5.010 1.00 0.00 H new ATOM 0 HG LEU A 31 5.302 -2.279 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.443 -3.890 -4.112 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.292 -2.607 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.282 -2.564 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.525 -3.427 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.406 -2.082 -6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.164 -1.805 -6.639 1.00 0.00 H new ATOM 448 N THR A 32 4.641 2.048 -6.581 1.00 0.00 N ATOM 449 CA THR A 32 4.131 3.322 -7.073 1.00 0.00 C ATOM 450 C THR A 32 2.717 3.173 -7.623 1.00 0.00 C ATOM 451 O THR A 32 2.527 2.852 -8.796 1.00 0.00 O ATOM 452 CB THR A 32 5.039 3.903 -8.174 1.00 0.00 C ATOM 453 OG1 THR A 32 6.404 3.892 -7.740 1.00 0.00 O ATOM 454 CG2 THR A 32 4.624 5.324 -8.523 1.00 0.00 C ATOM 0 H THR A 32 4.952 1.408 -7.312 1.00 0.00 H new ATOM 0 HA THR A 32 4.118 4.006 -6.224 1.00 0.00 H new ATOM 0 HB THR A 32 4.936 3.282 -9.064 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.975 4.261 -8.446 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.279 5.713 -9.302 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.594 5.325 -8.881 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.701 5.954 -7.637 1.00 0.00 H new ATOM 462 N PHE A 33 1.727 3.410 -6.768 1.00 0.00 N ATOM 463 CA PHE A 33 0.329 3.301 -7.169 1.00 0.00 C ATOM 464 C PHE A 33 -0.283 4.682 -7.384 1.00 0.00 C ATOM 465 O PHE A 33 0.372 5.704 -7.172 1.00 0.00 O ATOM 466 CB PHE A 33 -0.469 2.537 -6.111 1.00 0.00 C ATOM 467 CG PHE A 33 -0.162 2.963 -4.704 1.00 0.00 C ATOM 468 CD1 PHE A 33 1.001 2.545 -4.077 1.00 0.00 C ATOM 469 CD2 PHE A 33 -1.036 3.782 -4.008 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.287 2.936 -2.783 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.755 4.177 -2.713 1.00 0.00 C ATOM 472 CZ PHE A 33 0.407 3.752 -2.100 1.00 0.00 C ATOM 0 H PHE A 33 1.867 3.679 -5.794 1.00 0.00 H new ATOM 0 HA PHE A 33 0.288 2.753 -8.110 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.533 2.676 -6.300 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.264 1.471 -6.212 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.692 1.906 -4.606 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.947 4.116 -4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.197 2.604 -2.306 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.444 4.817 -2.182 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.627 4.057 -1.088 1.00 0.00 H new ATOM 482 N CYS A 34 -1.542 4.705 -7.807 1.00 0.00 N ATOM 483 CA CYS A 34 -2.244 5.960 -8.053 1.00 0.00 C ATOM 484 C CYS A 34 -3.602 5.969 -7.359 1.00 0.00 C ATOM 485 O CYS A 34 -4.088 4.931 -6.907 1.00 0.00 O ATOM 486 CB CYS A 34 -2.424 6.182 -9.555 1.00 0.00 C ATOM 487 SG CYS A 34 -1.050 7.055 -10.342 1.00 0.00 S ATOM 0 H CYS A 34 -2.098 3.869 -7.987 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.642 6.771 -7.643 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.552 5.215 -10.042 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.342 6.746 -9.721 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.294 7.193 -11.612 1.00 0.00 H new ATOM 493 N THR A 35 -4.211 7.147 -7.276 1.00 0.00 N ATOM 494 CA THR A 35 -5.511 7.292 -6.635 1.00 0.00 C ATOM 495 C THR A 35 -6.503 6.263 -7.164 1.00 0.00 C ATOM 496 O THR A 35 -6.758 6.193 -8.366 1.00 0.00 O ATOM 497 CB THR A 35 -6.090 8.704 -6.850 1.00 0.00 C ATOM 498 OG1 THR A 35 -5.125 9.691 -6.471 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.364 8.895 -6.041 1.00 0.00 C ATOM 0 H THR A 35 -3.824 8.015 -7.645 1.00 0.00 H new ATOM 0 HA THR A 35 -5.357 7.129 -5.568 1.00 0.00 H new ATOM 0 HB THR A 35 -6.330 8.818 -7.907 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.499 10.586 -6.612 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.754 9.899 -6.209 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.106 8.160 -6.352 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.145 8.763 -4.981 1.00 0.00 H new ATOM 507 N GLY A 36 -7.062 5.465 -6.259 1.00 0.00 N ATOM 508 CA GLY A 36 -8.020 4.450 -6.655 1.00 0.00 C ATOM 509 C GLY A 36 -7.398 3.071 -6.752 1.00 0.00 C ATOM 510 O GLY A 36 -8.037 2.070 -6.429 1.00 0.00 O ATOM 0 H GLY A 36 -6.868 5.504 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.838 4.426 -5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.452 4.719 -7.619 1.00 0.00 H new ATOM 514 N ASP A 37 -6.148 3.018 -7.200 1.00 0.00 N ATOM 515 CA ASP A 37 -5.439 1.752 -7.340 1.00 0.00 C ATOM 516 C ASP A 37 -5.564 0.916 -6.070 1.00 0.00 C ATOM 517 O ASP A 37 -5.134 1.334 -4.995 1.00 0.00 O ATOM 518 CB ASP A 37 -3.964 2.001 -7.658 1.00 0.00 C ATOM 519 CG ASP A 37 -3.768 2.688 -8.995 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.375 3.759 -9.207 1.00 0.00 O ATOM 521 OD2 ASP A 37 -3.008 2.156 -9.830 1.00 0.00 O ATOM 0 H ASP A 37 -5.605 3.838 -7.472 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.892 1.200 -8.163 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.524 2.613 -6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.430 1.051 -7.659 1.00 0.00 H new ATOM 526 N ILE A 38 -6.157 -0.266 -6.202 1.00 0.00 N ATOM 527 CA ILE A 38 -6.339 -1.160 -5.065 1.00 0.00 C ATOM 528 C ILE A 38 -5.093 -2.008 -4.828 1.00 0.00 C ATOM 529 O ILE A 38 -4.516 -2.556 -5.767 1.00 0.00 O ATOM 530 CB ILE A 38 -7.549 -2.091 -5.268 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.744 -1.300 -5.804 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.908 -2.785 -3.963 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.583 -0.664 -4.719 1.00 0.00 C ATOM 0 H ILE A 38 -6.519 -0.627 -7.085 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.519 -0.530 -4.194 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.284 -2.853 -6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.382 -0.521 -6.476 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.373 -1.965 -6.396 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.765 -3.439 -4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.059 -3.376 -3.620 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.158 -2.037 -3.210 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.412 -0.120 -5.172 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.975 -1.439 -4.060 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.968 0.026 -4.141 1.00 0.00 H new ATOM 545 N ILE A 39 -4.686 -2.112 -3.567 1.00 0.00 N ATOM 546 CA ILE A 39 -3.512 -2.896 -3.207 1.00 0.00 C ATOM 547 C ILE A 39 -3.827 -3.871 -2.078 1.00 0.00 C ATOM 548 O ILE A 39 -4.403 -3.493 -1.058 1.00 0.00 O ATOM 549 CB ILE A 39 -2.342 -1.991 -2.776 1.00 0.00 C ATOM 550 CG1 ILE A 39 -2.001 -0.997 -3.889 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.126 -2.832 -2.419 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.331 0.263 -3.389 1.00 0.00 C ATOM 0 H ILE A 39 -5.152 -1.663 -2.778 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.221 -3.455 -4.096 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.643 -1.429 -1.892 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.347 -1.484 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.916 -0.727 -4.417 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.308 -2.179 -2.117 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.376 -3.504 -1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.821 -3.417 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.118 0.921 -4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.992 0.773 -2.688 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.399 0.005 -2.886 1.00 0.00 H new ATOM 564 N THR A 40 -3.443 -5.130 -2.267 1.00 0.00 N ATOM 565 CA THR A 40 -3.684 -6.161 -1.266 1.00 0.00 C ATOM 566 C THR A 40 -2.518 -6.261 -0.289 1.00 0.00 C ATOM 567 O THR A 40 -1.513 -6.914 -0.571 1.00 0.00 O ATOM 568 CB THR A 40 -3.911 -7.537 -1.919 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.988 -7.461 -2.860 1.00 0.00 O ATOM 570 CG2 THR A 40 -4.223 -8.591 -0.867 1.00 0.00 C ATOM 0 H THR A 40 -2.964 -5.460 -3.105 1.00 0.00 H new ATOM 0 HA THR A 40 -4.585 -5.872 -0.725 1.00 0.00 H new ATOM 0 HB THR A 40 -2.996 -7.824 -2.437 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.125 -8.340 -3.272 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.379 -9.554 -1.352 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.389 -8.667 -0.170 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.125 -8.308 -0.324 1.00 0.00 H new ATOM 578 N VAL A 41 -2.659 -5.611 0.862 1.00 0.00 N ATOM 579 CA VAL A 41 -1.618 -5.629 1.883 1.00 0.00 C ATOM 580 C VAL A 41 -1.651 -6.929 2.679 1.00 0.00 C ATOM 581 O VAL A 41 -2.690 -7.581 2.780 1.00 0.00 O ATOM 582 CB VAL A 41 -1.762 -4.441 2.853 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.583 -3.124 2.114 1.00 0.00 C ATOM 584 CG2 VAL A 41 -3.110 -4.489 3.556 1.00 0.00 C ATOM 0 H VAL A 41 -3.484 -5.065 1.111 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.663 -5.549 1.363 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.981 -4.514 3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.688 -2.296 2.815 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.592 -3.093 1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.341 -3.038 1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.195 -3.643 4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.908 -4.440 2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.194 -5.418 4.119 1.00 0.00 H new ATOM 594 N PHE A 42 -0.506 -7.299 3.244 1.00 0.00 N ATOM 595 CA PHE A 42 -0.403 -8.522 4.032 1.00 0.00 C ATOM 596 C PHE A 42 0.352 -8.268 5.333 1.00 0.00 C ATOM 597 O PHE A 42 1.553 -8.002 5.325 1.00 0.00 O ATOM 598 CB PHE A 42 0.300 -9.616 3.226 1.00 0.00 C ATOM 599 CG PHE A 42 -0.321 -9.862 1.881 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.443 -10.666 1.758 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.217 -9.290 0.739 1.00 0.00 C ATOM 602 CE1 PHE A 42 -2.016 -10.895 0.521 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.353 -9.515 -0.500 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.471 -10.318 -0.609 1.00 0.00 C ATOM 0 H PHE A 42 0.363 -6.770 3.171 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.412 -8.853 4.277 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.346 -9.341 3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.287 -10.543 3.799 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.875 -11.119 2.638 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.092 -8.661 0.818 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.889 -11.525 0.438 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.076 -9.063 -1.382 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.918 -10.494 -1.576 1.00 0.00 H new ATOM 614 N GLY A 43 -0.362 -8.353 6.451 1.00 0.00 N ATOM 615 CA GLY A 43 0.256 -8.129 7.745 1.00 0.00 C ATOM 616 C GLY A 43 0.078 -6.706 8.234 1.00 0.00 C ATOM 617 O GLY A 43 -0.421 -5.850 7.505 1.00 0.00 O ATOM 0 H GLY A 43 -1.357 -8.573 6.484 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.174 -8.817 8.473 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.320 -8.357 7.680 1.00 0.00 H new ATOM 621 N GLU A 44 0.487 -6.452 9.474 1.00 0.00 N ATOM 622 CA GLU A 44 0.367 -5.122 10.060 1.00 0.00 C ATOM 623 C GLU A 44 1.614 -4.289 9.778 1.00 0.00 C ATOM 624 O GLU A 44 2.653 -4.821 9.385 1.00 0.00 O ATOM 625 CB GLU A 44 0.140 -5.224 11.569 1.00 0.00 C ATOM 626 CG GLU A 44 1.303 -5.852 12.319 1.00 0.00 C ATOM 627 CD GLU A 44 0.943 -6.229 13.743 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.413 -5.364 14.471 1.00 0.00 O ATOM 629 OE2 GLU A 44 1.192 -7.390 14.130 1.00 0.00 O ATOM 0 H GLU A 44 0.904 -7.149 10.091 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.491 -4.628 9.603 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.043 -4.226 11.969 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.760 -5.811 11.754 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.637 -6.742 11.785 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.141 -5.155 12.332 1.00 0.00 H new ATOM 636 N ILE A 45 1.503 -2.981 9.980 1.00 0.00 N ATOM 637 CA ILE A 45 2.621 -2.074 9.748 1.00 0.00 C ATOM 638 C ILE A 45 3.847 -2.498 10.550 1.00 0.00 C ATOM 639 O ILE A 45 3.726 -3.091 11.621 1.00 0.00 O ATOM 640 CB ILE A 45 2.256 -0.624 10.117 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.993 -0.188 9.372 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.414 0.310 9.801 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.484 1.174 9.791 1.00 0.00 C ATOM 0 H ILE A 45 0.650 -2.525 10.304 1.00 0.00 H new ATOM 0 HA ILE A 45 2.851 -2.122 8.684 1.00 0.00 H new ATOM 0 HB ILE A 45 2.058 -0.575 11.188 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.198 -0.177 8.302 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.209 -0.927 9.539 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.141 1.331 10.067 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.291 0.008 10.373 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.641 0.261 8.736 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.413 1.418 9.222 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.247 1.162 10.855 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.251 1.924 9.598 1.00 0.00 H new ATOM 655 N ASP A 46 5.027 -2.187 10.024 1.00 0.00 N ATOM 656 CA ASP A 46 6.276 -2.532 10.691 1.00 0.00 C ATOM 657 C ASP A 46 6.988 -1.280 11.194 1.00 0.00 C ATOM 658 O ASP A 46 6.451 -0.176 11.114 1.00 0.00 O ATOM 659 CB ASP A 46 7.191 -3.305 9.740 1.00 0.00 C ATOM 660 CG ASP A 46 6.907 -2.994 8.283 1.00 0.00 C ATOM 661 OD1 ASP A 46 7.170 -1.850 7.858 1.00 0.00 O ATOM 662 OD2 ASP A 46 6.422 -3.896 7.568 1.00 0.00 O ATOM 0 H ASP A 46 5.144 -1.696 9.137 1.00 0.00 H new ATOM 0 HA ASP A 46 6.038 -3.163 11.548 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.230 -3.064 9.964 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.068 -4.374 9.911 1.00 0.00 H new ATOM 667 N GLU A 47 8.198 -1.461 11.715 1.00 0.00 N ATOM 668 CA GLU A 47 8.981 -0.346 12.233 1.00 0.00 C ATOM 669 C GLU A 47 9.069 0.780 11.206 1.00 0.00 C ATOM 670 O GLU A 47 8.962 1.957 11.550 1.00 0.00 O ATOM 671 CB GLU A 47 10.386 -0.814 12.615 1.00 0.00 C ATOM 672 CG GLU A 47 10.416 -1.714 13.839 1.00 0.00 C ATOM 673 CD GLU A 47 10.199 -0.949 15.130 1.00 0.00 C ATOM 674 OE1 GLU A 47 9.035 -0.615 15.434 1.00 0.00 O ATOM 675 OE2 GLU A 47 11.195 -0.685 15.837 1.00 0.00 O ATOM 0 H GLU A 47 8.657 -2.369 11.789 1.00 0.00 H new ATOM 0 HA GLU A 47 8.479 0.035 13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.824 -1.347 11.771 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.013 0.058 12.800 1.00 0.00 H new ATOM 0 HG2 GLU A 47 9.647 -2.480 13.741 1.00 0.00 H new ATOM 0 HG3 GLU A 47 11.375 -2.229 13.883 1.00 0.00 H new ATOM 682 N ASP A 48 9.267 0.409 9.946 1.00 0.00 N ATOM 683 CA ASP A 48 9.370 1.387 8.869 1.00 0.00 C ATOM 684 C ASP A 48 8.108 2.240 8.787 1.00 0.00 C ATOM 685 O ASP A 48 8.147 3.381 8.328 1.00 0.00 O ATOM 686 CB ASP A 48 9.610 0.681 7.533 1.00 0.00 C ATOM 687 CG ASP A 48 11.068 0.320 7.324 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.940 1.136 7.688 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.336 -0.780 6.796 1.00 0.00 O ATOM 0 H ASP A 48 9.359 -0.561 9.645 1.00 0.00 H new ATOM 0 HA ASP A 48 10.215 2.041 9.084 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.004 -0.224 7.490 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.278 1.326 6.719 1.00 0.00 H new ATOM 694 N GLY A 49 6.989 1.678 9.235 1.00 0.00 N ATOM 695 CA GLY A 49 5.731 2.402 9.202 1.00 0.00 C ATOM 696 C GLY A 49 5.018 2.265 7.872 1.00 0.00 C ATOM 697 O GLY A 49 4.208 3.116 7.503 1.00 0.00 O ATOM 0 H GLY A 49 6.931 0.735 9.620 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.083 2.035 9.998 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.917 3.457 9.404 1.00 0.00 H new ATOM 701 N PHE A 50 5.320 1.193 7.148 1.00 0.00 N ATOM 702 CA PHE A 50 4.704 0.949 5.848 1.00 0.00 C ATOM 703 C PHE A 50 4.044 -0.426 5.809 1.00 0.00 C ATOM 704 O PHE A 50 4.186 -1.222 6.738 1.00 0.00 O ATOM 705 CB PHE A 50 5.749 1.058 4.736 1.00 0.00 C ATOM 706 CG PHE A 50 6.290 2.447 4.555 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.110 3.016 5.515 1.00 0.00 C ATOM 708 CD2 PHE A 50 5.976 3.185 3.425 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.610 4.295 5.352 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.472 4.464 3.256 1.00 0.00 C ATOM 711 CZ PHE A 50 7.289 5.020 4.221 1.00 0.00 C ATOM 0 H PHE A 50 5.988 0.479 7.439 1.00 0.00 H new ATOM 0 HA PHE A 50 3.936 1.706 5.690 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.574 0.381 4.957 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.306 0.724 3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.362 2.454 6.402 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.336 2.756 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.250 4.726 6.107 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.221 5.028 2.370 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.676 6.020 4.091 1.00 0.00 H new ATOM 721 N TYR A 51 3.322 -0.698 4.728 1.00 0.00 N ATOM 722 CA TYR A 51 2.637 -1.975 4.568 1.00 0.00 C ATOM 723 C TYR A 51 3.289 -2.809 3.468 1.00 0.00 C ATOM 724 O TYR A 51 4.097 -2.305 2.688 1.00 0.00 O ATOM 725 CB TYR A 51 1.160 -1.748 4.243 1.00 0.00 C ATOM 726 CG TYR A 51 0.288 -1.586 5.468 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.415 -2.445 6.553 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.662 -0.575 5.541 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.379 -2.302 7.674 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.459 -0.423 6.658 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.314 -1.289 7.722 1.00 0.00 C ATOM 732 OH TYR A 51 -2.108 -1.141 8.837 1.00 0.00 O ATOM 0 H TYR A 51 3.196 -0.051 3.949 1.00 0.00 H new ATOM 0 HA TYR A 51 2.716 -2.521 5.508 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.066 -0.858 3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.793 -2.589 3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.147 -3.238 6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.779 0.104 4.709 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.268 -2.979 8.508 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.192 0.369 6.699 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.712 -0.380 8.710 1.00 0.00 H new ATOM 742 N TYR A 52 2.930 -4.086 3.413 1.00 0.00 N ATOM 743 CA TYR A 52 3.480 -4.992 2.411 1.00 0.00 C ATOM 744 C TYR A 52 2.366 -5.684 1.632 1.00 0.00 C ATOM 745 O TYR A 52 1.768 -6.649 2.106 1.00 0.00 O ATOM 746 CB TYR A 52 4.378 -6.037 3.075 1.00 0.00 C ATOM 747 CG TYR A 52 5.495 -6.530 2.184 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.253 -6.874 0.859 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.792 -6.652 2.665 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.270 -7.326 0.042 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.816 -7.102 1.854 1.00 0.00 C ATOM 752 CZ TYR A 52 7.550 -7.439 0.544 1.00 0.00 C ATOM 753 OH TYR A 52 8.566 -7.887 -0.268 1.00 0.00 O ATOM 0 H TYR A 52 2.261 -4.518 4.050 1.00 0.00 H new ATOM 0 HA TYR A 52 4.075 -4.402 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.809 -5.611 3.981 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.767 -6.886 3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.252 -6.786 0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.004 -6.390 3.691 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.065 -7.590 -0.985 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.819 -7.189 2.244 1.00 0.00 H new ATOM 0 HH TYR A 52 9.405 -7.907 0.238 1.00 0.00 H new ATOM 763 N GLY A 53 2.092 -5.183 0.431 1.00 0.00 N ATOM 764 CA GLY A 53 1.051 -5.764 -0.396 1.00 0.00 C ATOM 765 C GLY A 53 1.493 -5.960 -1.833 1.00 0.00 C ATOM 766 O GLY A 53 2.627 -5.640 -2.188 1.00 0.00 O ATOM 0 H GLY A 53 2.573 -4.385 0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.752 -6.725 0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.172 -5.120 -0.374 1.00 0.00 H new ATOM 770 N GLU A 54 0.597 -6.488 -2.660 1.00 0.00 N ATOM 771 CA GLU A 54 0.903 -6.728 -4.065 1.00 0.00 C ATOM 772 C GLU A 54 0.071 -5.819 -4.966 1.00 0.00 C ATOM 773 O GLU A 54 -1.022 -5.389 -4.594 1.00 0.00 O ATOM 774 CB GLU A 54 0.646 -8.193 -4.423 1.00 0.00 C ATOM 775 CG GLU A 54 1.513 -8.702 -5.563 1.00 0.00 C ATOM 776 CD GLU A 54 1.034 -10.032 -6.111 1.00 0.00 C ATOM 777 OE1 GLU A 54 0.645 -10.901 -5.303 1.00 0.00 O ATOM 778 OE2 GLU A 54 1.047 -10.204 -7.348 1.00 0.00 O ATOM 0 H GLU A 54 -0.346 -6.758 -2.382 1.00 0.00 H new ATOM 0 HA GLU A 54 1.957 -6.502 -4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.821 -8.810 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.403 -8.314 -4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.521 -7.964 -6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.541 -8.806 -5.215 1.00 0.00 H new ATOM 785 N LEU A 55 0.595 -5.531 -6.152 1.00 0.00 N ATOM 786 CA LEU A 55 -0.098 -4.673 -7.107 1.00 0.00 C ATOM 787 C LEU A 55 0.391 -4.935 -8.528 1.00 0.00 C ATOM 788 O LEU A 55 1.591 -5.044 -8.772 1.00 0.00 O ATOM 789 CB LEU A 55 0.111 -3.202 -6.746 1.00 0.00 C ATOM 790 CG LEU A 55 -0.276 -2.185 -7.821 1.00 0.00 C ATOM 791 CD1 LEU A 55 -1.783 -2.171 -8.024 1.00 0.00 C ATOM 792 CD2 LEU A 55 0.227 -0.798 -7.449 1.00 0.00 C ATOM 0 H LEU A 55 1.498 -5.879 -6.476 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.162 -4.904 -7.060 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.463 -2.985 -5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.162 -3.056 -6.497 1.00 0.00 H new ATOM 0 HG LEU A 55 0.194 -2.480 -8.759 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.040 -1.442 -8.792 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.117 -3.160 -8.337 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.274 -1.901 -7.089 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.057 -0.088 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.213 -0.494 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.313 -0.818 -7.355 1.00 0.00 H new ATOM 804 N ASN A 56 -0.549 -5.032 -9.463 1.00 0.00 N ATOM 805 CA ASN A 56 -0.214 -5.279 -10.861 1.00 0.00 C ATOM 806 C ASN A 56 0.858 -6.358 -10.981 1.00 0.00 C ATOM 807 O ASN A 56 1.720 -6.297 -11.856 1.00 0.00 O ATOM 808 CB ASN A 56 0.269 -3.989 -11.527 1.00 0.00 C ATOM 809 CG ASN A 56 -0.756 -2.874 -11.437 1.00 0.00 C ATOM 810 OD1 ASN A 56 -1.953 -3.099 -11.617 1.00 0.00 O ATOM 811 ND2 ASN A 56 -0.289 -1.663 -11.158 1.00 0.00 N ATOM 0 H ASN A 56 -1.548 -4.943 -9.278 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.114 -5.627 -11.368 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.197 -3.665 -11.056 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.496 -4.187 -12.575 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.930 -0.873 -11.085 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.711 -1.522 -11.016 1.00 0.00 H new ATOM 818 N GLY A 57 0.796 -7.347 -10.094 1.00 0.00 N ATOM 819 CA GLY A 57 1.766 -8.426 -10.118 1.00 0.00 C ATOM 820 C GLY A 57 3.116 -8.004 -9.575 1.00 0.00 C ATOM 821 O GLY A 57 4.152 -8.508 -10.009 1.00 0.00 O ATOM 0 H GLY A 57 0.092 -7.420 -9.360 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.388 -9.263 -9.532 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.884 -8.781 -11.142 1.00 0.00 H new ATOM 825 N GLN A 58 3.106 -7.076 -8.624 1.00 0.00 N ATOM 826 CA GLN A 58 4.340 -6.585 -8.022 1.00 0.00 C ATOM 827 C GLN A 58 4.225 -6.540 -6.502 1.00 0.00 C ATOM 828 O GLN A 58 3.223 -6.075 -5.958 1.00 0.00 O ATOM 829 CB GLN A 58 4.676 -5.193 -8.561 1.00 0.00 C ATOM 830 CG GLN A 58 5.377 -5.216 -9.910 1.00 0.00 C ATOM 831 CD GLN A 58 6.877 -5.399 -9.785 1.00 0.00 C ATOM 832 OE1 GLN A 58 7.406 -6.481 -10.042 1.00 0.00 O ATOM 833 NE2 GLN A 58 7.572 -4.339 -9.388 1.00 0.00 N ATOM 0 H GLN A 58 2.257 -6.649 -8.254 1.00 0.00 H new ATOM 0 HA GLN A 58 5.142 -7.274 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.756 -4.615 -8.649 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.310 -4.677 -7.840 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.965 -6.024 -10.515 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.171 -4.285 -10.438 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.093 -3.462 -9.186 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.585 -4.402 -9.286 1.00 0.00 H new ATOM 842 N LYS A 59 5.256 -7.026 -5.821 1.00 0.00 N ATOM 843 CA LYS A 59 5.273 -7.042 -4.363 1.00 0.00 C ATOM 844 C LYS A 59 6.266 -6.020 -3.819 1.00 0.00 C ATOM 845 O LYS A 59 7.456 -6.072 -4.126 1.00 0.00 O ATOM 846 CB LYS A 59 5.631 -8.439 -3.851 1.00 0.00 C ATOM 847 CG LYS A 59 4.466 -9.414 -3.880 1.00 0.00 C ATOM 848 CD LYS A 59 4.741 -10.636 -3.019 1.00 0.00 C ATOM 849 CE LYS A 59 4.025 -11.866 -3.554 1.00 0.00 C ATOM 850 NZ LYS A 59 4.850 -12.597 -4.555 1.00 0.00 N ATOM 0 H LYS A 59 6.093 -7.415 -6.256 1.00 0.00 H new ATOM 0 HA LYS A 59 4.276 -6.777 -4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.445 -8.840 -4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.001 -8.359 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.563 -8.915 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.277 -9.726 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.814 -10.824 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.418 -10.442 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.782 -12.533 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.081 -11.567 -4.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.327 -13.429 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.061 -11.969 -5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.740 -12.905 -4.113 1.00 0.00 H new ATOM 864 N GLY A 60 5.768 -5.091 -3.008 1.00 0.00 N ATOM 865 CA GLY A 60 6.626 -4.071 -2.434 1.00 0.00 C ATOM 866 C GLY A 60 6.049 -3.475 -1.165 1.00 0.00 C ATOM 867 O GLY A 60 5.355 -4.157 -0.410 1.00 0.00 O ATOM 0 H GLY A 60 4.786 -5.027 -2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.603 -4.502 -2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.782 -3.278 -3.166 1.00 0.00 H new ATOM 871 N LEU A 61 6.337 -2.201 -0.927 1.00 0.00 N ATOM 872 CA LEU A 61 5.844 -1.513 0.260 1.00 0.00 C ATOM 873 C LEU A 61 4.826 -0.440 -0.115 1.00 0.00 C ATOM 874 O LEU A 61 4.853 0.096 -1.223 1.00 0.00 O ATOM 875 CB LEU A 61 7.006 -0.883 1.029 1.00 0.00 C ATOM 876 CG LEU A 61 7.952 -1.857 1.733 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.224 -1.146 2.168 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.262 -2.499 2.928 1.00 0.00 C ATOM 0 H LEU A 61 6.910 -1.623 -1.541 1.00 0.00 H new ATOM 0 HA LEU A 61 5.352 -2.248 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.590 -0.279 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.595 -0.203 1.776 1.00 0.00 H new ATOM 0 HG LEU A 61 8.223 -2.644 1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.885 -1.855 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.728 -0.734 1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.973 -0.339 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.949 -3.189 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.961 -1.725 3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.380 -3.044 2.590 1.00 0.00 H new ATOM 890 N VAL A 62 3.930 -0.129 0.817 1.00 0.00 N ATOM 891 CA VAL A 62 2.906 0.882 0.585 1.00 0.00 C ATOM 892 C VAL A 62 2.578 1.636 1.869 1.00 0.00 C ATOM 893 O VAL A 62 2.306 1.043 2.914 1.00 0.00 O ATOM 894 CB VAL A 62 1.615 0.256 0.026 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.817 -0.188 -1.415 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.170 -0.911 0.894 1.00 0.00 C ATOM 0 H VAL A 62 3.893 -0.563 1.739 1.00 0.00 H new ATOM 0 HA VAL A 62 3.310 1.579 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 62 0.829 1.011 0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.894 -0.628 -1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.086 0.673 -2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.616 -0.928 -1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.256 -1.341 0.484 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.952 -1.670 0.912 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.982 -0.559 1.908 1.00 0.00 H new ATOM 906 N PRO A 63 2.602 2.974 1.793 1.00 0.00 N ATOM 907 CA PRO A 63 2.308 3.839 2.940 1.00 0.00 C ATOM 908 C PRO A 63 0.838 3.791 3.340 1.00 0.00 C ATOM 909 O PRO A 63 -0.043 4.119 2.544 1.00 0.00 O ATOM 910 CB PRO A 63 2.680 5.235 2.436 1.00 0.00 C ATOM 911 CG PRO A 63 2.540 5.154 0.955 1.00 0.00 C ATOM 912 CD PRO A 63 2.918 3.748 0.580 1.00 0.00 C ATOM 0 HA PRO A 63 2.855 3.533 3.832 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.021 5.995 2.855 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.697 5.501 2.723 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.519 5.379 0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.189 5.877 0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.350 3.395 -0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.973 3.672 0.318 1.00 0.00 H new ATOM 920 N SER A 64 0.579 3.381 4.577 1.00 0.00 N ATOM 921 CA SER A 64 -0.786 3.287 5.082 1.00 0.00 C ATOM 922 C SER A 64 -1.485 4.641 5.012 1.00 0.00 C ATOM 923 O SER A 64 -2.713 4.719 5.009 1.00 0.00 O ATOM 924 CB SER A 64 -0.785 2.774 6.523 1.00 0.00 C ATOM 925 OG SER A 64 -2.098 2.747 7.055 1.00 0.00 O ATOM 0 H SER A 64 1.297 3.108 5.249 1.00 0.00 H new ATOM 0 HA SER A 64 -1.332 2.583 4.454 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.355 1.773 6.556 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.152 3.413 7.139 1.00 0.00 H new ATOM 0 HG SER A 64 -2.071 2.414 7.976 1.00 0.00 H new ATOM 931 N ASN A 65 -0.693 5.707 4.957 1.00 0.00 N ATOM 932 CA ASN A 65 -1.234 7.059 4.888 1.00 0.00 C ATOM 933 C ASN A 65 -1.783 7.355 3.495 1.00 0.00 C ATOM 934 O ASN A 65 -2.268 8.455 3.229 1.00 0.00 O ATOM 935 CB ASN A 65 -0.156 8.082 5.252 1.00 0.00 C ATOM 936 CG ASN A 65 0.540 7.748 6.557 1.00 0.00 C ATOM 937 OD1 ASN A 65 1.542 6.879 6.487 1.00 0.00 O flip ATOM 938 ND2 ASN A 65 0.182 8.265 7.615 1.00 0.00 N flip ATOM 0 H ASN A 65 0.326 5.660 4.959 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.052 7.133 5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.582 8.129 4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.608 9.071 5.327 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -0.593 8.928 7.622 1.00 0.00 H new ATOM 0 HD22 ASN A 65 0.661 8.031 8.485 1.00 0.00 H new ATOM 945 N PHE A 66 -1.701 6.367 2.611 1.00 0.00 N ATOM 946 CA PHE A 66 -2.189 6.521 1.245 1.00 0.00 C ATOM 947 C PHE A 66 -3.111 5.367 0.863 1.00 0.00 C ATOM 948 O PHE A 66 -3.255 5.035 -0.315 1.00 0.00 O ATOM 949 CB PHE A 66 -1.014 6.596 0.267 1.00 0.00 C ATOM 950 CG PHE A 66 -0.105 7.765 0.511 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.557 7.905 1.721 1.00 0.00 C ATOM 952 CD2 PHE A 66 0.089 8.726 -0.469 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.395 8.980 1.948 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.926 9.803 -0.247 1.00 0.00 C ATOM 955 CZ PHE A 66 1.579 9.931 0.963 1.00 0.00 C ATOM 0 H PHE A 66 -1.301 5.451 2.815 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.758 7.449 1.191 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.435 5.675 0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.401 6.653 -0.750 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.416 7.165 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.420 8.632 -1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.906 9.077 2.895 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.069 10.544 -1.019 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.232 10.773 1.139 1.00 0.00 H new ATOM 965 N LEU A 67 -3.733 4.757 1.866 1.00 0.00 N ATOM 966 CA LEU A 67 -4.641 3.639 1.637 1.00 0.00 C ATOM 967 C LEU A 67 -5.826 3.696 2.596 1.00 0.00 C ATOM 968 O LEU A 67 -5.781 4.386 3.613 1.00 0.00 O ATOM 969 CB LEU A 67 -3.899 2.312 1.803 1.00 0.00 C ATOM 970 CG LEU A 67 -2.466 2.272 1.270 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.756 1.013 1.742 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.460 2.353 -0.249 1.00 0.00 C ATOM 0 H LEU A 67 -3.625 5.018 2.846 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.019 3.712 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.878 2.061 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.473 1.533 1.302 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.928 3.135 1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.738 1.002 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.728 0.998 2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.292 0.136 1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.432 2.323 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.014 1.509 -0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.929 3.284 -0.566 1.00 0.00 H new ATOM 984 N GLU A 68 -6.885 2.963 2.263 1.00 0.00 N ATOM 985 CA GLU A 68 -8.081 2.929 3.096 1.00 0.00 C ATOM 986 C GLU A 68 -8.820 1.604 2.933 1.00 0.00 C ATOM 987 O GLU A 68 -9.308 1.283 1.850 1.00 0.00 O ATOM 988 CB GLU A 68 -9.011 4.091 2.739 1.00 0.00 C ATOM 989 CG GLU A 68 -10.292 4.118 3.555 1.00 0.00 C ATOM 990 CD GLU A 68 -10.153 4.922 4.833 1.00 0.00 C ATOM 991 OE1 GLU A 68 -9.581 6.031 4.776 1.00 0.00 O ATOM 992 OE2 GLU A 68 -10.615 4.443 5.890 1.00 0.00 O ATOM 0 H GLU A 68 -6.938 2.386 1.424 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.771 3.027 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.477 5.030 2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.265 4.030 1.681 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -11.095 4.540 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.582 3.097 3.802 1.00 0.00 H new ATOM 999 N GLU A 69 -8.898 0.838 4.017 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.576 -0.452 3.994 1.00 0.00 C ATOM 1001 C GLU A 69 -10.882 -0.367 3.209 1.00 0.00 C ATOM 1002 O GLU A 69 -11.751 0.450 3.516 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.854 -0.933 5.419 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.473 -2.320 5.484 1.00 0.00 C ATOM 1005 CD GLU A 69 -10.589 -2.840 6.903 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -11.451 -2.333 7.652 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -9.819 -3.754 7.266 1.00 0.00 O ATOM 0 H GLU A 69 -8.500 1.089 4.922 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.921 -1.169 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -8.920 -0.934 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.521 -0.224 5.909 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.463 -2.294 5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -9.869 -3.011 4.896 1.00 0.00 H new