USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -7:sc= -7.69! USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -0.0303 (180deg=-0.246) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0671 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13! C(o=-13!,f=-16!) USER MOD Single : A 23 ASN : amide:sc= -0.265 X(o=-0.27,f=-0.65) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.416 6.663 -0.832 1.00 0.00 N ATOM 27 CA ILE A 3 -5.882 5.630 -1.783 1.00 0.00 C ATOM 28 C ILE A 3 -5.725 4.251 -1.139 1.00 0.00 C ATOM 29 O ILE A 3 -4.791 4.005 -0.406 1.00 0.00 O ATOM 30 CB ILE A 3 -5.035 5.689 -3.058 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.303 6.994 -3.807 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.382 4.509 -3.970 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.572 6.959 -5.153 1.00 0.00 C ATOM 0 HA ILE A 3 -6.928 5.807 -2.032 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.983 5.640 -2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.374 7.124 -3.964 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.962 7.844 -3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.776 4.558 -4.875 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.180 3.574 -3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.438 4.554 -4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.759 7.887 -5.693 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.501 6.848 -4.983 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.935 6.117 -5.742 1.00 0.00 H new ATOM 45 N THR A 4 -6.621 3.348 -1.409 1.00 0.00 N ATOM 46 CA THR A 4 -6.504 1.985 -0.821 1.00 0.00 C ATOM 47 C THR A 4 -6.705 0.957 -1.931 1.00 0.00 C ATOM 48 O THR A 4 -7.769 0.860 -2.506 1.00 0.00 O ATOM 49 CB THR A 4 -7.568 1.792 0.258 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.873 3.046 0.851 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.041 0.832 1.328 1.00 0.00 C ATOM 0 H THR A 4 -7.431 3.493 -2.012 1.00 0.00 H new ATOM 0 HA THR A 4 -5.520 1.860 -0.370 1.00 0.00 H new ATOM 0 HB THR A 4 -8.470 1.375 -0.190 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.557 2.923 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.800 0.694 2.098 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.808 -0.130 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.139 1.248 1.777 1.00 0.00 H new ATOM 59 N TYR A 5 -5.694 0.198 -2.254 1.00 0.00 N ATOM 60 CA TYR A 5 -5.855 -0.802 -3.347 1.00 0.00 C ATOM 61 C TYR A 5 -5.644 -2.212 -2.817 1.00 0.00 C ATOM 62 O TYR A 5 -4.726 -2.482 -2.075 1.00 0.00 O ATOM 63 CB TYR A 5 -4.864 -0.494 -4.473 1.00 0.00 C ATOM 64 CG TYR A 5 -3.566 -1.262 -4.321 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.486 -2.620 -4.670 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.414 -0.589 -3.898 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.267 -3.287 -4.594 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.196 -1.268 -3.811 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.125 -2.615 -4.164 1.00 0.00 C ATOM 70 OH TYR A 5 0.075 -3.284 -4.101 1.00 0.00 O ATOM 0 H TYR A 5 -4.774 0.226 -1.815 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.870 -0.740 -3.740 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.319 -0.740 -5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.652 0.575 -4.485 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.370 -3.147 -4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.467 0.458 -3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.206 -4.330 -4.869 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.311 -0.750 -3.471 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.072 -4.236 -4.281 1.00 0.00 H new ATOM 80 N ARG A 6 -6.492 -3.120 -3.205 1.00 0.00 N ATOM 81 CA ARG A 6 -6.337 -4.515 -2.731 1.00 0.00 C ATOM 82 C ARG A 6 -5.360 -5.243 -3.642 1.00 0.00 C ATOM 83 O ARG A 6 -5.526 -5.309 -4.845 1.00 0.00 O ATOM 84 CB ARG A 6 -7.693 -5.230 -2.725 1.00 0.00 C ATOM 85 CG ARG A 6 -8.244 -5.322 -4.151 1.00 0.00 C ATOM 86 CD ARG A 6 -9.769 -5.424 -4.102 1.00 0.00 C ATOM 87 NE ARG A 6 -10.338 -5.002 -5.413 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.474 -5.499 -5.820 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.543 -5.370 -5.083 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.541 -6.123 -6.964 1.00 0.00 N ATOM 0 H ARG A 6 -7.283 -2.955 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.950 -4.511 -1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.584 -6.229 -2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.395 -4.690 -2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.946 -4.445 -4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.827 -6.192 -4.658 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.069 -6.447 -3.876 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.161 -4.794 -3.304 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.840 -4.325 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.490 -4.881 -4.189 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.431 -5.758 -5.400 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.705 -6.222 -7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.429 -6.511 -7.282 1.00 0.00 H new ATOM 104 N VAL A 7 -4.332 -5.776 -3.066 1.00 0.00 N ATOM 105 CA VAL A 7 -3.314 -6.494 -3.860 1.00 0.00 C ATOM 106 C VAL A 7 -3.810 -7.907 -4.132 1.00 0.00 C ATOM 107 O VAL A 7 -3.902 -8.715 -3.245 1.00 0.00 O ATOM 108 CB VAL A 7 -2.032 -6.541 -3.037 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.848 -6.903 -3.926 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.795 -5.165 -2.420 1.00 0.00 C ATOM 0 H VAL A 7 -4.151 -5.744 -2.063 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.130 -5.993 -4.811 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.131 -7.295 -2.256 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.062 -6.933 -3.326 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.018 -7.880 -4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.740 -6.154 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.880 -5.184 -1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.699 -4.423 -3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.637 -4.904 -1.779 1.00 0.00 H new ATOM 120 N ARG A 8 -4.132 -8.207 -5.353 1.00 0.00 N ATOM 121 CA ARG A 8 -4.632 -9.574 -5.672 1.00 0.00 C ATOM 122 C ARG A 8 -3.493 -10.406 -6.249 1.00 0.00 C ATOM 123 O ARG A 8 -2.503 -9.876 -6.706 1.00 0.00 O ATOM 124 CB ARG A 8 -5.769 -9.477 -6.690 1.00 0.00 C ATOM 125 CG ARG A 8 -6.991 -8.842 -6.027 1.00 0.00 C ATOM 126 CD ARG A 8 -8.080 -9.901 -5.839 1.00 0.00 C ATOM 127 NE ARG A 8 -7.565 -11.005 -4.980 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.291 -12.071 -4.780 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.560 -11.953 -4.498 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.747 -13.254 -4.858 1.00 0.00 N ATOM 0 H ARG A 8 -4.072 -7.569 -6.146 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.003 -10.050 -4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.455 -8.880 -7.547 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.020 -10.468 -7.067 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.714 -8.415 -5.063 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.367 -8.024 -6.641 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.962 -9.452 -5.381 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.389 -10.295 -6.807 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.644 -10.927 -4.548 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.984 -11.028 -4.434 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.127 -12.786 -4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.755 -13.346 -5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.314 -14.087 -4.702 1.00 0.00 H new ATOM 144 N LYS A 9 -3.613 -11.707 -6.225 1.00 0.00 N ATOM 145 CA LYS A 9 -2.517 -12.553 -6.776 1.00 0.00 C ATOM 146 C LYS A 9 -2.232 -12.117 -8.211 1.00 0.00 C ATOM 147 O LYS A 9 -3.131 -11.836 -8.979 1.00 0.00 O ATOM 148 CB LYS A 9 -2.926 -14.025 -6.762 1.00 0.00 C ATOM 149 CG LYS A 9 -4.348 -14.177 -7.308 1.00 0.00 C ATOM 150 CD LYS A 9 -4.557 -15.610 -7.799 1.00 0.00 C ATOM 151 CE LYS A 9 -4.023 -15.742 -9.228 1.00 0.00 C ATOM 152 NZ LYS A 9 -2.794 -16.585 -9.223 1.00 0.00 N ATOM 0 H LYS A 9 -4.414 -12.215 -5.851 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.624 -12.433 -6.162 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.231 -14.610 -7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.874 -14.416 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.074 -13.938 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.512 -13.474 -8.125 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.042 -16.310 -7.141 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.616 -15.865 -7.770 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.781 -16.189 -9.871 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.799 -14.757 -9.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.123 -16.224 -9.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.355 -16.553 -8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.046 -17.567 -9.454 1.00 0.00 H new ATOM 166 N GLY A 10 -0.984 -12.031 -8.569 1.00 0.00 N ATOM 167 CA GLY A 10 -0.633 -11.585 -9.945 1.00 0.00 C ATOM 168 C GLY A 10 -0.492 -10.054 -9.970 1.00 0.00 C ATOM 169 O GLY A 10 0.022 -9.487 -10.912 1.00 0.00 O ATOM 0 H GLY A 10 -0.190 -12.250 -7.968 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.299 -12.052 -10.263 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.403 -11.901 -10.648 1.00 0.00 H new ATOM 173 N ASP A 11 -0.945 -9.376 -8.941 1.00 0.00 N ATOM 174 CA ASP A 11 -0.832 -7.890 -8.915 1.00 0.00 C ATOM 175 C ASP A 11 0.582 -7.501 -8.499 1.00 0.00 C ATOM 176 O ASP A 11 1.204 -8.160 -7.690 1.00 0.00 O ATOM 177 CB ASP A 11 -1.827 -7.310 -7.907 1.00 0.00 C ATOM 178 CG ASP A 11 -3.248 -7.388 -8.472 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.506 -8.277 -9.267 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.060 -6.559 -8.093 1.00 0.00 O ATOM 0 H ASP A 11 -1.387 -9.791 -8.121 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.051 -7.496 -9.907 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.769 -7.861 -6.968 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.571 -6.274 -7.685 1.00 0.00 H new ATOM 185 N SER A 12 1.092 -6.430 -9.037 1.00 0.00 N ATOM 186 CA SER A 12 2.464 -5.995 -8.665 1.00 0.00 C ATOM 187 C SER A 12 2.381 -4.619 -8.013 1.00 0.00 C ATOM 188 O SER A 12 1.686 -3.752 -8.481 1.00 0.00 O ATOM 189 CB SER A 12 3.339 -5.922 -9.916 1.00 0.00 C ATOM 190 OG SER A 12 4.461 -6.779 -9.755 1.00 0.00 O ATOM 0 H SER A 12 0.618 -5.837 -9.718 1.00 0.00 H new ATOM 0 HA SER A 12 2.904 -6.709 -7.969 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.764 -6.218 -10.794 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.671 -4.897 -10.083 1.00 0.00 H new ATOM 0 HG SER A 12 5.023 -6.736 -10.556 1.00 0.00 H new ATOM 196 N LEU A 13 3.089 -4.419 -6.940 1.00 0.00 N ATOM 197 CA LEU A 13 3.064 -3.097 -6.240 1.00 0.00 C ATOM 198 C LEU A 13 3.310 -1.982 -7.253 1.00 0.00 C ATOM 199 O LEU A 13 2.505 -1.079 -7.398 1.00 0.00 O ATOM 200 CB LEU A 13 4.156 -3.104 -5.167 1.00 0.00 C ATOM 201 CG LEU A 13 3.640 -3.807 -3.897 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.610 -2.926 -3.206 1.00 0.00 C ATOM 203 CD2 LEU A 13 2.968 -5.138 -4.244 1.00 0.00 C ATOM 0 H LEU A 13 3.692 -5.120 -6.509 1.00 0.00 H new ATOM 0 HA LEU A 13 2.095 -2.925 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.043 -3.616 -5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.453 -2.082 -4.932 1.00 0.00 H new ATOM 0 HG LEU A 13 4.494 -3.988 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.247 -3.426 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.069 -1.976 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.775 -2.744 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.612 -5.615 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.125 -4.957 -4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.688 -5.791 -4.738 1.00 0.00 H new ATOM 215 N SER A 14 4.396 -2.039 -7.966 1.00 0.00 N ATOM 216 CA SER A 14 4.671 -0.979 -8.973 1.00 0.00 C ATOM 217 C SER A 14 3.549 -0.956 -10.026 1.00 0.00 C ATOM 218 O SER A 14 3.062 0.095 -10.413 1.00 0.00 O ATOM 219 CB SER A 14 6.006 -1.267 -9.660 1.00 0.00 C ATOM 220 OG SER A 14 6.214 -2.673 -9.707 1.00 0.00 O ATOM 0 H SER A 14 5.104 -2.770 -7.897 1.00 0.00 H new ATOM 0 HA SER A 14 4.715 -0.011 -8.474 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.006 -0.853 -10.668 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.819 -0.785 -9.117 1.00 0.00 H new ATOM 0 HG SER A 14 7.068 -2.863 -10.148 1.00 0.00 H new ATOM 226 N SER A 15 3.138 -2.109 -10.496 1.00 0.00 N ATOM 227 CA SER A 15 2.054 -2.169 -11.524 1.00 0.00 C ATOM 228 C SER A 15 0.799 -1.489 -10.988 1.00 0.00 C ATOM 229 O SER A 15 0.150 -0.726 -11.672 1.00 0.00 O ATOM 230 CB SER A 15 1.739 -3.625 -11.857 1.00 0.00 C ATOM 231 OG SER A 15 2.573 -4.055 -12.924 1.00 0.00 O ATOM 0 H SER A 15 3.509 -3.015 -10.210 1.00 0.00 H new ATOM 0 HA SER A 15 2.388 -1.655 -12.425 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.898 -4.253 -10.980 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.690 -3.727 -12.136 1.00 0.00 H new ATOM 0 HG SER A 15 2.374 -4.990 -13.138 1.00 0.00 H new ATOM 237 N ILE A 16 0.469 -1.755 -9.765 1.00 0.00 N ATOM 238 CA ILE A 16 -0.727 -1.121 -9.158 1.00 0.00 C ATOM 239 C ILE A 16 -0.517 0.388 -9.189 1.00 0.00 C ATOM 240 O ILE A 16 -1.394 1.130 -9.570 1.00 0.00 O ATOM 241 CB ILE A 16 -0.901 -1.604 -7.718 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.545 -2.996 -7.719 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.812 -0.634 -6.971 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.616 -4.000 -7.032 1.00 0.00 C ATOM 0 H ILE A 16 0.980 -2.390 -9.152 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.626 -1.388 -9.713 1.00 0.00 H new ATOM 0 HB ILE A 16 0.072 -1.651 -7.230 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.504 -2.963 -7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.745 -3.313 -8.743 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.940 -0.973 -5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.364 0.360 -6.972 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.784 -0.595 -7.464 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.080 -4.987 -7.036 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.333 -4.043 -7.567 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.439 -3.687 -6.003 1.00 0.00 H new ATOM 256 N ALA A 17 0.654 0.847 -8.822 1.00 0.00 N ATOM 257 CA ALA A 17 0.919 2.315 -8.868 1.00 0.00 C ATOM 258 C ALA A 17 0.564 2.839 -10.256 1.00 0.00 C ATOM 259 O ALA A 17 -0.081 3.852 -10.398 1.00 0.00 O ATOM 260 CB ALA A 17 2.396 2.587 -8.641 1.00 0.00 C ATOM 0 H ALA A 17 1.431 0.273 -8.495 1.00 0.00 H new ATOM 0 HA ALA A 17 0.324 2.803 -8.096 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.578 3.661 -8.677 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.691 2.201 -7.665 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.980 2.094 -9.418 1.00 0.00 H new ATOM 266 N LYS A 18 1.003 2.153 -11.283 1.00 0.00 N ATOM 267 CA LYS A 18 0.707 2.605 -12.675 1.00 0.00 C ATOM 268 C LYS A 18 -0.792 2.879 -12.829 1.00 0.00 C ATOM 269 O LYS A 18 -1.192 3.819 -13.488 1.00 0.00 O ATOM 270 CB LYS A 18 1.132 1.519 -13.666 1.00 0.00 C ATOM 271 CG LYS A 18 0.625 1.876 -15.066 1.00 0.00 C ATOM 272 CD LYS A 18 1.034 0.781 -16.053 1.00 0.00 C ATOM 273 CE LYS A 18 0.646 1.202 -17.472 1.00 0.00 C ATOM 274 NZ LYS A 18 1.786 0.949 -18.397 1.00 0.00 N ATOM 0 H LYS A 18 1.555 1.298 -11.215 1.00 0.00 H new ATOM 0 HA LYS A 18 1.260 3.522 -12.878 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.218 1.425 -13.674 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.731 0.554 -13.358 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.460 1.983 -15.055 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.037 2.835 -15.380 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.108 0.607 -15.995 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.545 -0.158 -15.794 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.232 0.646 -17.800 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.379 2.259 -17.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.521 1.236 -19.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.613 1.499 -18.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.021 -0.064 -18.389 1.00 0.00 H new ATOM 288 N ARG A 19 -1.623 2.074 -12.217 1.00 0.00 N ATOM 289 CA ARG A 19 -3.097 2.292 -12.322 1.00 0.00 C ATOM 290 C ARG A 19 -3.444 3.710 -11.853 1.00 0.00 C ATOM 291 O ARG A 19 -4.387 4.313 -12.324 1.00 0.00 O ATOM 292 CB ARG A 19 -3.824 1.278 -11.436 1.00 0.00 C ATOM 293 CG ARG A 19 -4.632 0.316 -12.307 1.00 0.00 C ATOM 294 CD ARG A 19 -4.860 -0.990 -11.543 1.00 0.00 C ATOM 295 NE ARG A 19 -5.955 -0.798 -10.549 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.172 -1.703 -9.633 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.168 -2.970 -9.949 1.00 0.00 N ATOM 298 NH2 ARG A 19 -6.398 -1.340 -8.399 1.00 0.00 N ATOM 0 H ARG A 19 -1.344 1.274 -11.649 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.407 2.166 -13.359 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.103 0.722 -10.836 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.485 1.796 -10.741 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.588 0.766 -12.574 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.101 0.118 -13.238 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.120 -1.789 -12.237 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.943 -1.293 -11.037 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.535 0.041 -10.585 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.995 -3.255 -10.913 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.338 -3.675 -9.232 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.405 -0.350 -8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.568 -2.046 -7.683 1.00 0.00 H new ATOM 312 N HIS A 20 -2.688 4.247 -10.935 1.00 0.00 N ATOM 313 CA HIS A 20 -2.969 5.625 -10.444 1.00 0.00 C ATOM 314 C HIS A 20 -1.789 6.549 -10.760 1.00 0.00 C ATOM 315 O HIS A 20 -1.704 7.638 -10.228 1.00 0.00 O ATOM 316 CB HIS A 20 -3.174 5.607 -8.924 1.00 0.00 C ATOM 317 CG HIS A 20 -3.287 4.193 -8.420 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.509 3.578 -8.205 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.340 3.265 -8.060 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.260 2.342 -7.734 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.959 2.104 -7.633 1.00 0.00 N ATOM 0 H HIS A 20 -1.886 3.789 -10.503 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.869 5.989 -10.940 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.339 6.108 -8.433 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.075 6.163 -8.667 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.428 3.986 -8.373 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.272 3.419 -8.104 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.027 1.629 -7.470 1.00 0.00 H new ATOM 329 N GLY A 21 -0.868 6.128 -11.599 1.00 0.00 N ATOM 330 CA GLY A 21 0.309 7.000 -11.901 1.00 0.00 C ATOM 331 C GLY A 21 0.902 7.462 -10.571 1.00 0.00 C ATOM 332 O GLY A 21 1.046 8.641 -10.316 1.00 0.00 O ATOM 0 H GLY A 21 -0.882 5.229 -12.081 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.052 6.452 -12.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.005 7.857 -12.502 1.00 0.00 H new ATOM 336 N VAL A 22 1.201 6.532 -9.705 1.00 0.00 N ATOM 337 CA VAL A 22 1.733 6.900 -8.365 1.00 0.00 C ATOM 338 C VAL A 22 3.129 6.312 -8.142 1.00 0.00 C ATOM 339 O VAL A 22 3.630 5.546 -8.940 1.00 0.00 O ATOM 340 CB VAL A 22 0.785 6.372 -7.296 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.240 7.448 -6.947 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.055 5.135 -7.803 1.00 0.00 C ATOM 0 H VAL A 22 1.099 5.531 -9.870 1.00 0.00 H new ATOM 0 HA VAL A 22 1.809 7.986 -8.306 1.00 0.00 H new ATOM 0 HB VAL A 22 1.365 6.109 -6.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.918 7.070 -6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.274 8.332 -6.571 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.809 7.711 -7.839 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.619 4.768 -7.029 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.519 5.391 -8.693 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.781 4.360 -8.050 1.00 0.00 H new ATOM 352 N ASN A 23 3.762 6.679 -7.052 1.00 0.00 N ATOM 353 CA ASN A 23 5.130 6.160 -6.760 1.00 0.00 C ATOM 354 C ASN A 23 5.067 5.116 -5.644 1.00 0.00 C ATOM 355 O ASN A 23 5.082 5.428 -4.459 1.00 0.00 O ATOM 356 CB ASN A 23 6.030 7.318 -6.329 1.00 0.00 C ATOM 357 CG ASN A 23 7.070 7.593 -7.416 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.669 6.678 -7.945 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.312 8.824 -7.771 1.00 0.00 N ATOM 0 H ASN A 23 3.386 7.318 -6.352 1.00 0.00 H new ATOM 0 HA ASN A 23 5.536 5.695 -7.658 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.430 8.211 -6.151 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.527 7.075 -5.390 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.005 9.020 -8.494 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.808 9.591 -7.326 1.00 0.00 H new ATOM 366 N ILE A 24 5.010 3.869 -6.004 1.00 0.00 N ATOM 367 CA ILE A 24 4.955 2.809 -4.968 1.00 0.00 C ATOM 368 C ILE A 24 6.104 3.010 -3.978 1.00 0.00 C ATOM 369 O ILE A 24 6.016 2.616 -2.836 1.00 0.00 O ATOM 370 CB ILE A 24 5.039 1.445 -5.637 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.905 1.335 -6.633 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.866 0.343 -4.611 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.560 1.432 -5.893 1.00 0.00 C ATOM 0 H ILE A 24 4.999 3.538 -6.969 1.00 0.00 H new ATOM 0 HA ILE A 24 4.014 2.865 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 24 6.010 1.343 -6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.981 2.129 -7.376 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.969 0.389 -7.170 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.928 -0.627 -5.105 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.652 0.419 -3.859 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.893 0.443 -4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.743 1.353 -6.611 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.485 0.622 -5.167 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.497 2.390 -5.376 1.00 0.00 H new ATOM 385 N LYS A 25 7.165 3.663 -4.385 1.00 0.00 N ATOM 386 CA LYS A 25 8.269 3.924 -3.426 1.00 0.00 C ATOM 387 C LYS A 25 7.706 4.806 -2.312 1.00 0.00 C ATOM 388 O LYS A 25 7.976 4.595 -1.148 1.00 0.00 O ATOM 389 CB LYS A 25 9.424 4.642 -4.122 1.00 0.00 C ATOM 390 CG LYS A 25 8.920 5.928 -4.785 1.00 0.00 C ATOM 391 CD LYS A 25 10.053 6.568 -5.590 1.00 0.00 C ATOM 392 CE LYS A 25 9.834 8.081 -5.659 1.00 0.00 C ATOM 393 NZ LYS A 25 10.865 8.770 -4.833 1.00 0.00 N ATOM 0 H LYS A 25 7.309 4.021 -5.329 1.00 0.00 H new ATOM 0 HA LYS A 25 8.652 2.986 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.205 4.878 -3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.871 3.988 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.076 5.706 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.561 6.624 -4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.014 6.349 -5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.083 6.147 -6.595 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.894 8.421 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.836 8.332 -5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.717 9.798 -4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.787 8.453 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.812 8.540 -5.197 1.00 0.00 H new ATOM 407 N ASP A 26 6.882 5.770 -2.657 1.00 0.00 N ATOM 408 CA ASP A 26 6.263 6.616 -1.606 1.00 0.00 C ATOM 409 C ASP A 26 5.427 5.690 -0.753 1.00 0.00 C ATOM 410 O ASP A 26 5.405 5.782 0.459 1.00 0.00 O ATOM 411 CB ASP A 26 5.358 7.689 -2.213 1.00 0.00 C ATOM 412 CG ASP A 26 6.132 8.525 -3.232 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.351 8.502 -3.191 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.490 9.184 -4.033 1.00 0.00 O ATOM 0 H ASP A 26 6.618 6.000 -3.615 1.00 0.00 H new ATOM 0 HA ASP A 26 7.036 7.127 -1.032 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.500 7.220 -2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.969 8.334 -1.425 1.00 0.00 H new ATOM 419 N VAL A 27 4.762 4.764 -1.384 1.00 0.00 N ATOM 420 CA VAL A 27 3.958 3.785 -0.597 1.00 0.00 C ATOM 421 C VAL A 27 4.893 3.087 0.391 1.00 0.00 C ATOM 422 O VAL A 27 4.582 2.931 1.559 1.00 0.00 O ATOM 423 CB VAL A 27 3.334 2.747 -1.519 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.384 1.870 -0.708 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.563 3.465 -2.622 1.00 0.00 C ATOM 0 H VAL A 27 4.739 4.642 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 27 3.158 4.306 -0.071 1.00 0.00 H new ATOM 0 HB VAL A 27 4.109 2.123 -1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.932 1.123 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.939 1.370 0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.602 2.490 -0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.112 2.730 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.781 4.080 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.245 4.099 -3.189 1.00 0.00 H new ATOM 435 N MET A 28 6.059 2.696 -0.061 1.00 0.00 N ATOM 436 CA MET A 28 7.030 2.047 0.860 1.00 0.00 C ATOM 437 C MET A 28 7.608 3.122 1.785 1.00 0.00 C ATOM 438 O MET A 28 8.227 2.830 2.787 1.00 0.00 O ATOM 439 CB MET A 28 8.160 1.406 0.050 1.00 0.00 C ATOM 440 CG MET A 28 7.571 0.473 -1.012 1.00 0.00 C ATOM 441 SD MET A 28 7.014 -1.060 -0.231 1.00 0.00 S ATOM 442 CE MET A 28 6.294 -1.816 -1.709 1.00 0.00 C ATOM 0 H MET A 28 6.376 2.800 -1.025 1.00 0.00 H new ATOM 0 HA MET A 28 6.533 1.273 1.445 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.763 2.179 -0.426 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.822 0.847 0.711 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.736 0.960 -1.516 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.319 0.254 -1.774 1.00 0.00 H new ATOM 0 HE1 MET A 28 5.881 -2.792 -1.454 1.00 0.00 H new ATOM 0 HE2 MET A 28 5.501 -1.176 -2.095 1.00 0.00 H new ATOM 0 HE3 MET A 28 7.066 -1.936 -2.469 1.00 0.00 H new ATOM 452 N ARG A 29 7.405 4.369 1.452 1.00 0.00 N ATOM 453 CA ARG A 29 7.930 5.468 2.307 1.00 0.00 C ATOM 454 C ARG A 29 7.061 5.593 3.560 1.00 0.00 C ATOM 455 O ARG A 29 7.564 5.743 4.656 1.00 0.00 O ATOM 456 CB ARG A 29 7.894 6.785 1.529 1.00 0.00 C ATOM 457 CG ARG A 29 8.697 7.847 2.282 1.00 0.00 C ATOM 458 CD ARG A 29 9.250 8.865 1.284 1.00 0.00 C ATOM 459 NE ARG A 29 10.170 9.801 1.990 1.00 0.00 N ATOM 460 CZ ARG A 29 10.893 10.646 1.306 1.00 0.00 C ATOM 461 NH1 ARG A 29 10.344 11.361 0.362 1.00 0.00 N ATOM 462 NH2 ARG A 29 12.165 10.775 1.566 1.00 0.00 N ATOM 0 H ARG A 29 6.896 4.673 0.622 1.00 0.00 H new ATOM 0 HA ARG A 29 8.958 5.246 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.308 6.641 0.531 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.863 7.116 1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.063 8.346 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.514 7.380 2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.780 8.353 0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.433 9.420 0.823 1.00 0.00 H new ATOM 0 HE ARG A 29 10.235 9.781 3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.350 11.260 0.158 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.909 12.021 -0.172 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.594 10.216 2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.730 11.435 1.032 1.00 0.00 H new ATOM 476 N TRP A 30 5.760 5.525 3.419 1.00 0.00 N ATOM 477 CA TRP A 30 4.890 5.637 4.629 1.00 0.00 C ATOM 478 C TRP A 30 4.808 4.277 5.317 1.00 0.00 C ATOM 479 O TRP A 30 4.800 4.186 6.529 1.00 0.00 O ATOM 480 CB TRP A 30 3.483 6.092 4.238 1.00 0.00 C ATOM 481 CG TRP A 30 3.579 7.253 3.310 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.032 8.485 3.639 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.221 7.310 1.907 1.00 0.00 C ATOM 484 NE1 TRP A 30 3.980 9.293 2.517 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.485 8.612 1.423 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.698 6.362 1.018 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.240 8.958 0.095 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.450 6.704 -0.315 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.720 8.000 -0.778 1.00 0.00 C ATOM 0 H TRP A 30 5.270 5.399 2.534 1.00 0.00 H new ATOM 0 HA TRP A 30 5.322 6.374 5.306 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.944 5.274 3.760 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.918 6.369 5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.377 8.788 4.617 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.271 10.270 2.500 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.485 5.361 1.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.450 9.958 -0.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.048 5.965 -0.992 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.526 8.257 -1.809 1.00 0.00 H new ATOM 575 N LEU A 37 0.688 -6.637 2.133 1.00 0.00 N ATOM 576 CA LEU A 37 0.541 -6.781 0.657 1.00 0.00 C ATOM 577 C LEU A 37 0.307 -8.258 0.344 1.00 0.00 C ATOM 578 O LEU A 37 1.133 -8.923 -0.249 1.00 0.00 O ATOM 579 CB LEU A 37 1.804 -6.303 -0.062 1.00 0.00 C ATOM 580 CG LEU A 37 1.869 -4.772 -0.071 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.594 -4.216 1.328 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.262 -4.333 -0.519 1.00 0.00 C ATOM 0 HA LEU A 37 -0.297 -6.175 0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.687 -6.708 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.812 -6.679 -1.085 1.00 0.00 H new ATOM 0 HG LEU A 37 1.113 -4.390 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.644 -3.127 1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.601 -4.526 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.340 -4.598 2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.315 -3.244 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.007 -4.727 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.459 -4.714 -1.521 1.00 0.00 H new ATOM 594 N GLN A 38 -0.823 -8.767 0.740 1.00 0.00 N ATOM 595 CA GLN A 38 -1.153 -10.186 0.485 1.00 0.00 C ATOM 596 C GLN A 38 -2.236 -10.212 -0.577 1.00 0.00 C ATOM 597 O GLN A 38 -2.848 -9.194 -0.844 1.00 0.00 O ATOM 598 CB GLN A 38 -1.670 -10.835 1.772 1.00 0.00 C ATOM 599 CG GLN A 38 -1.003 -10.177 2.982 1.00 0.00 C ATOM 600 CD GLN A 38 -1.460 -10.877 4.264 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.851 -10.231 5.214 1.00 0.00 O ATOM 602 NE2 GLN A 38 -1.425 -12.181 4.332 1.00 0.00 N ATOM 0 H GLN A 38 -1.543 -8.245 1.239 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.273 -10.737 0.153 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.753 -10.726 1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.457 -11.904 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.081 -10.237 2.890 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.261 -9.119 3.022 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.097 -12.725 3.534 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.726 -12.656 5.183 1.00 0.00 H new ATOM 611 N PRO A 39 -2.447 -11.355 -1.158 1.00 0.00 N ATOM 612 CA PRO A 39 -3.456 -11.501 -2.205 1.00 0.00 C ATOM 613 C PRO A 39 -4.849 -11.353 -1.599 1.00 0.00 C ATOM 614 O PRO A 39 -5.487 -12.309 -1.210 1.00 0.00 O ATOM 615 CB PRO A 39 -3.199 -12.900 -2.774 1.00 0.00 C ATOM 616 CG PRO A 39 -2.423 -13.671 -1.683 1.00 0.00 C ATOM 617 CD PRO A 39 -1.733 -12.602 -0.813 1.00 0.00 C ATOM 0 HA PRO A 39 -3.399 -10.745 -2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.137 -13.402 -3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.622 -12.845 -3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.097 -14.284 -1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.690 -14.344 -2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.820 -12.833 0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.669 -12.529 -1.037 1.00 0.00 H new ATOM 625 N GLY A 40 -5.303 -10.135 -1.512 1.00 0.00 N ATOM 626 CA GLY A 40 -6.638 -9.857 -0.929 1.00 0.00 C ATOM 627 C GLY A 40 -6.506 -8.811 0.190 1.00 0.00 C ATOM 628 O GLY A 40 -7.407 -8.639 0.986 1.00 0.00 O ATOM 0 H GLY A 40 -4.794 -9.309 -1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.315 -9.493 -1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.071 -10.775 -0.533 1.00 0.00 H new ATOM 632 N ASP A 41 -5.397 -8.104 0.269 1.00 0.00 N ATOM 633 CA ASP A 41 -5.255 -7.084 1.351 1.00 0.00 C ATOM 634 C ASP A 41 -5.178 -5.690 0.727 1.00 0.00 C ATOM 635 O ASP A 41 -4.707 -5.530 -0.379 1.00 0.00 O ATOM 636 CB ASP A 41 -3.982 -7.359 2.146 1.00 0.00 C ATOM 637 CG ASP A 41 -4.224 -8.497 3.139 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.672 -9.546 2.712 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.951 -8.297 4.311 1.00 0.00 O ATOM 0 H ASP A 41 -4.599 -8.191 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.116 -7.137 2.018 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.170 -7.622 1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.674 -6.459 2.679 1.00 0.00 H new ATOM 644 N LYS A 42 -5.639 -4.681 1.419 1.00 0.00 N ATOM 645 CA LYS A 42 -5.598 -3.306 0.844 1.00 0.00 C ATOM 646 C LYS A 42 -4.220 -2.675 1.077 1.00 0.00 C ATOM 647 O LYS A 42 -3.458 -3.105 1.919 1.00 0.00 O ATOM 648 CB LYS A 42 -6.680 -2.446 1.499 1.00 0.00 C ATOM 649 CG LYS A 42 -6.217 -1.999 2.887 1.00 0.00 C ATOM 650 CD LYS A 42 -7.370 -2.155 3.881 1.00 0.00 C ATOM 651 CE LYS A 42 -6.806 -2.329 5.293 1.00 0.00 C ATOM 652 NZ LYS A 42 -7.295 -3.612 5.872 1.00 0.00 N ATOM 0 H LYS A 42 -6.041 -4.750 2.354 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.780 -3.363 -0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.891 -1.575 0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.608 -3.012 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.363 -2.595 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.887 -0.961 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.019 -1.280 3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.981 -3.017 3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.716 -2.324 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.112 -1.494 5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.911 -3.729 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.334 -3.600 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.982 -4.404 5.275 1.00 0.00 H new ATOM 666 N LEU A 43 -3.893 -1.672 0.306 1.00 0.00 N ATOM 667 CA LEU A 43 -2.566 -1.013 0.438 1.00 0.00 C ATOM 668 C LEU A 43 -2.719 0.505 0.359 1.00 0.00 C ATOM 669 O LEU A 43 -3.443 1.022 -0.470 1.00 0.00 O ATOM 670 CB LEU A 43 -1.676 -1.470 -0.708 1.00 0.00 C ATOM 671 CG LEU A 43 -0.423 -2.153 -0.165 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.670 -2.065 -1.217 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.055 -1.452 1.111 1.00 0.00 C ATOM 0 H LEU A 43 -4.497 -1.279 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.128 -1.282 1.399 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.224 -2.159 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.395 -0.615 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.651 -3.193 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.573 -2.549 -0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.340 -2.565 -2.128 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.882 -1.018 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.949 -1.950 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.286 -0.410 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.730 -1.497 1.866 1.00 0.00 H new ATOM 685 N THR A 44 -2.037 1.219 1.212 1.00 0.00 N ATOM 686 CA THR A 44 -2.130 2.699 1.193 1.00 0.00 C ATOM 687 C THR A 44 -1.409 3.254 -0.034 1.00 0.00 C ATOM 688 O THR A 44 -0.213 3.101 -0.187 1.00 0.00 O ATOM 689 CB THR A 44 -1.466 3.274 2.448 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.446 3.438 3.464 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.828 4.635 2.125 1.00 0.00 C ATOM 0 H THR A 44 -1.416 0.835 1.924 1.00 0.00 H new ATOM 0 HA THR A 44 -3.182 2.981 1.162 1.00 0.00 H new ATOM 0 HB THR A 44 -0.691 2.589 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.024 3.804 4.269 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.358 5.038 3.022 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.076 4.509 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.598 5.324 1.778 1.00 0.00 H new ATOM 699 N LEU A 45 -2.117 3.933 -0.887 1.00 0.00 N ATOM 700 CA LEU A 45 -1.464 4.541 -2.071 1.00 0.00 C ATOM 701 C LEU A 45 -1.486 6.054 -1.877 1.00 0.00 C ATOM 702 O LEU A 45 -1.962 6.787 -2.721 1.00 0.00 O ATOM 703 CB LEU A 45 -2.217 4.188 -3.360 1.00 0.00 C ATOM 704 CG LEU A 45 -1.693 2.883 -3.951 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.764 2.310 -4.867 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.434 3.153 -4.776 1.00 0.00 C ATOM 0 H LEU A 45 -3.122 4.093 -0.814 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.446 4.163 -2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.283 4.096 -3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.103 4.993 -4.086 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.454 2.185 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.409 1.375 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.671 2.123 -4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.980 3.021 -5.664 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.066 2.216 -5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.670 3.844 -5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.333 3.591 -4.137 1.00 0.00 H new ATOM 718 N PHE A 46 -0.957 6.529 -0.771 1.00 0.00 N ATOM 719 CA PHE A 46 -0.919 8.003 -0.531 1.00 0.00 C ATOM 720 C PHE A 46 -0.270 8.656 -1.745 1.00 0.00 C ATOM 721 O PHE A 46 -0.470 9.819 -2.032 1.00 0.00 O ATOM 722 CB PHE A 46 -0.072 8.304 0.709 1.00 0.00 C ATOM 723 CG PHE A 46 -0.951 8.509 1.918 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.129 9.258 1.818 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.574 7.955 3.146 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.931 9.450 2.948 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.377 8.144 4.275 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.556 8.891 4.177 1.00 0.00 C ATOM 0 H PHE A 46 -0.552 5.959 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.928 8.385 -0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.620 7.482 0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.531 9.195 0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.418 9.687 0.870 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.338 7.381 3.222 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.839 10.029 2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.087 7.714 5.222 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.177 9.037 5.049 1.00 0.00 H new ATOM 738 N VAL A 47 0.510 7.878 -2.450 1.00 0.00 N ATOM 739 CA VAL A 47 1.211 8.343 -3.664 1.00 0.00 C ATOM 740 C VAL A 47 0.313 9.273 -4.482 1.00 0.00 C ATOM 741 O VAL A 47 -0.883 9.076 -4.582 1.00 0.00 O ATOM 742 CB VAL A 47 1.570 7.104 -4.491 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.820 6.446 -3.931 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.437 6.072 -4.430 1.00 0.00 C ATOM 0 H VAL A 47 0.690 6.902 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 47 2.107 8.901 -3.391 1.00 0.00 H new ATOM 0 HB VAL A 47 1.733 7.426 -5.519 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.066 5.567 -4.526 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.650 7.152 -3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.642 6.147 -2.898 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.708 5.198 -5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.274 5.772 -3.395 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.477 6.511 -4.829 1.00 0.00 H new