USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 357 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0.646 (180deg=0.261) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0526 USER MOD Single : A 4 ASN :FLIP amide:sc= -1.25 F(o=-5.7!,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.299) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 100:sc= 0.675 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -0.118 (180deg=-0.877) USER MOD Single : A 30 GLN : amide:sc= -2.14 X(o=-2.1,f=-2.6!) USER MOD Single : A 31 GLN : amide:sc= -0.103 K(o=-0.1,f=-2.3!) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= -0.0984 (180deg=-0.67) USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 37 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.042 -7.488 -17.936 1.00 0.00 N ATOM 2 CA MET A 1 0.194 -6.865 -17.379 1.00 0.00 C ATOM 3 C MET A 1 0.120 -6.888 -15.852 1.00 0.00 C ATOM 4 O MET A 1 0.763 -7.714 -15.206 1.00 0.00 O ATOM 5 CB MET A 1 0.320 -5.420 -17.887 1.00 0.00 C ATOM 6 CG MET A 1 -0.051 -5.357 -19.373 1.00 0.00 C ATOM 7 SD MET A 1 0.757 -6.711 -20.265 1.00 0.00 S ATOM 8 CE MET A 1 -0.289 -6.669 -21.744 1.00 0.00 C ATOM 0 H1 MET A 1 -0.921 -7.646 -18.957 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.216 -8.398 -17.463 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.852 -6.855 -17.777 1.00 0.00 H new ATOM 0 HA MET A 1 1.071 -7.425 -17.704 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.334 -4.764 -17.312 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.339 -5.061 -17.742 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.132 -5.426 -19.491 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.255 -4.399 -19.793 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.039 -7.438 -22.444 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.326 -6.853 -21.462 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.210 -5.690 -22.217 1.00 0.00 H new ATOM 20 N ILE A 2 -0.678 -5.981 -15.285 1.00 0.00 N ATOM 21 CA ILE A 2 -0.839 -5.913 -13.833 1.00 0.00 C ATOM 22 C ILE A 2 -2.127 -6.630 -13.420 1.00 0.00 C ATOM 23 O ILE A 2 -2.376 -7.756 -13.855 1.00 0.00 O ATOM 24 CB ILE A 2 -0.861 -4.447 -13.367 1.00 0.00 C ATOM 25 CG1 ILE A 2 0.238 -3.658 -14.092 1.00 0.00 C ATOM 26 CG2 ILE A 2 -0.608 -4.379 -11.855 1.00 0.00 C ATOM 27 CD1 ILE A 2 0.078 -2.162 -13.804 1.00 0.00 C ATOM 0 H ILE A 2 -1.218 -5.289 -15.805 1.00 0.00 H new ATOM 0 HA ILE A 2 0.006 -6.410 -13.357 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.836 -4.017 -13.596 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.220 -3.998 -13.763 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.181 -3.839 -15.165 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.625 -3.339 -11.530 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.385 -4.936 -11.331 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.365 -4.814 -11.629 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.860 -1.606 -14.321 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.898 -1.826 -14.155 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.157 -1.988 -12.731 1.00 0.00 H new ATOM 39 N SER A 3 -2.942 -5.980 -12.583 1.00 0.00 N ATOM 40 CA SER A 3 -4.200 -6.574 -12.121 1.00 0.00 C ATOM 41 C SER A 3 -3.940 -7.885 -11.378 1.00 0.00 C ATOM 42 O SER A 3 -4.877 -8.573 -10.967 1.00 0.00 O ATOM 43 CB SER A 3 -5.132 -6.834 -13.310 1.00 0.00 C ATOM 44 OG SER A 3 -4.867 -5.887 -14.337 1.00 0.00 O ATOM 0 H SER A 3 -2.755 -5.048 -12.214 1.00 0.00 H new ATOM 0 HA SER A 3 -4.675 -5.871 -11.437 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.984 -7.846 -13.687 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.172 -6.761 -12.993 1.00 0.00 H new ATOM 0 HG SER A 3 -5.462 -6.054 -15.098 1.00 0.00 H new ATOM 50 N ASN A 4 -2.664 -8.222 -11.211 1.00 0.00 N ATOM 51 CA ASN A 4 -2.281 -9.450 -10.521 1.00 0.00 C ATOM 52 C ASN A 4 -2.427 -9.289 -9.008 1.00 0.00 C ATOM 53 O ASN A 4 -3.055 -8.341 -8.533 1.00 0.00 O ATOM 54 CB ASN A 4 -0.832 -9.820 -10.875 1.00 0.00 C ATOM 55 CG ASN A 4 0.020 -8.561 -11.048 1.00 0.00 C ATOM 56 OD1 ASN A 4 -0.280 -7.480 -10.384 1.00 0.00 O flip ATOM 57 ND2 ASN A 4 0.990 -8.570 -11.806 1.00 0.00 N flip ATOM 0 H ASN A 4 -1.879 -7.663 -11.544 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.945 -10.251 -10.846 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.409 -10.446 -10.090 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.815 -10.406 -11.794 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.224 -9.416 -12.325 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.560 -7.731 -11.915 1.00 0.00 H new ATOM 64 N ALA A 5 -1.844 -10.226 -8.259 1.00 0.00 N ATOM 65 CA ALA A 5 -1.911 -10.192 -6.799 1.00 0.00 C ATOM 66 C ALA A 5 -1.401 -8.860 -6.250 1.00 0.00 C ATOM 67 O ALA A 5 -1.591 -8.557 -5.072 1.00 0.00 O ATOM 68 CB ALA A 5 -1.082 -11.338 -6.215 1.00 0.00 C ATOM 0 H ALA A 5 -1.322 -11.015 -8.639 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.955 -10.305 -6.507 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.135 -11.308 -5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.475 -12.290 -6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.044 -11.234 -6.530 1.00 0.00 H new ATOM 74 N LYS A 6 -0.757 -8.066 -7.107 1.00 0.00 N ATOM 75 CA LYS A 6 -0.234 -6.770 -6.685 1.00 0.00 C ATOM 76 C LYS A 6 -1.381 -5.824 -6.344 1.00 0.00 C ATOM 77 O LYS A 6 -1.451 -5.297 -5.234 1.00 0.00 O ATOM 78 CB LYS A 6 0.623 -6.153 -7.797 1.00 0.00 C ATOM 79 CG LYS A 6 1.821 -7.062 -8.090 1.00 0.00 C ATOM 80 CD LYS A 6 2.807 -7.005 -6.918 1.00 0.00 C ATOM 81 CE LYS A 6 4.226 -7.289 -7.419 1.00 0.00 C ATOM 82 NZ LYS A 6 4.235 -8.558 -8.202 1.00 0.00 N ATOM 0 H LYS A 6 -0.587 -8.296 -8.086 1.00 0.00 H new ATOM 0 HA LYS A 6 0.383 -6.921 -5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.025 -6.021 -8.699 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.969 -5.164 -7.496 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.484 -8.087 -8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.314 -6.746 -9.009 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.768 -6.023 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.527 -7.735 -6.159 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.575 -6.464 -8.040 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.912 -7.365 -6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.212 -8.902 -8.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.662 -9.273 -7.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.837 -8.385 -9.147 1.00 0.00 H new ATOM 96 N ILE A 7 -2.283 -5.619 -7.304 1.00 0.00 N ATOM 97 CA ILE A 7 -3.428 -4.740 -7.084 1.00 0.00 C ATOM 98 C ILE A 7 -4.236 -5.212 -5.881 1.00 0.00 C ATOM 99 O ILE A 7 -4.560 -4.423 -4.997 1.00 0.00 O ATOM 100 CB ILE A 7 -4.327 -4.709 -8.327 1.00 0.00 C ATOM 101 CG1 ILE A 7 -3.564 -4.085 -9.506 1.00 0.00 C ATOM 102 CG2 ILE A 7 -5.585 -3.881 -8.031 1.00 0.00 C ATOM 103 CD1 ILE A 7 -3.054 -2.688 -9.131 1.00 0.00 C ATOM 0 H ILE A 7 -2.243 -6.044 -8.230 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.054 -3.735 -6.891 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.616 -5.727 -8.586 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.725 -4.723 -9.784 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.217 -4.020 -10.377 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.223 -3.860 -8.915 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.130 -4.331 -7.201 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.297 -2.863 -7.767 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.516 -2.258 -9.976 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.899 -2.048 -8.876 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.384 -2.763 -8.274 1.00 0.00 H new ATOM 115 N ALA A 8 -4.556 -6.506 -5.860 1.00 0.00 N ATOM 116 CA ALA A 8 -5.334 -7.084 -4.765 1.00 0.00 C ATOM 117 C ALA A 8 -4.665 -6.813 -3.420 1.00 0.00 C ATOM 118 O ALA A 8 -5.341 -6.547 -2.425 1.00 0.00 O ATOM 119 CB ALA A 8 -5.474 -8.595 -4.968 1.00 0.00 C ATOM 0 H ALA A 8 -4.290 -7.171 -6.586 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.320 -6.619 -4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.055 -9.020 -4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.982 -8.790 -5.912 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.485 -9.053 -4.987 1.00 0.00 H new ATOM 125 N ARG A 9 -3.337 -6.882 -3.401 1.00 0.00 N ATOM 126 CA ARG A 9 -2.580 -6.645 -2.176 1.00 0.00 C ATOM 127 C ARG A 9 -2.819 -5.227 -1.654 1.00 0.00 C ATOM 128 O ARG A 9 -3.540 -5.030 -0.676 1.00 0.00 O ATOM 129 CB ARG A 9 -1.085 -6.854 -2.446 1.00 0.00 C ATOM 130 CG ARG A 9 -0.308 -6.809 -1.130 1.00 0.00 C ATOM 131 CD ARG A 9 1.192 -6.748 -1.426 1.00 0.00 C ATOM 132 NE ARG A 9 1.950 -7.337 -0.325 1.00 0.00 N ATOM 133 CZ ARG A 9 2.099 -6.699 0.833 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.576 -5.513 1.004 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.774 -7.258 1.801 1.00 0.00 N ATOM 0 H ARG A 9 -2.765 -7.099 -4.217 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.917 -7.352 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.926 -7.813 -2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.717 -6.082 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.610 -5.939 -0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.536 -7.690 -0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.409 -7.281 -2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.499 -5.713 -1.575 1.00 0.00 H new ATOM 0 HE ARG A 9 2.374 -8.257 -0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.051 -5.073 0.248 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.693 -5.028 1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.186 -8.182 1.668 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.890 -6.771 2.690 1.00 0.00 H new ATOM 149 N ILE A 10 -2.199 -4.250 -2.312 1.00 0.00 N ATOM 150 CA ILE A 10 -2.330 -2.848 -1.916 1.00 0.00 C ATOM 151 C ILE A 10 -3.798 -2.442 -1.787 1.00 0.00 C ATOM 152 O ILE A 10 -4.159 -1.667 -0.899 1.00 0.00 O ATOM 153 CB ILE A 10 -1.630 -1.957 -2.948 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.129 -2.283 -2.960 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.829 -0.482 -2.580 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.496 -1.804 -4.272 1.00 0.00 C ATOM 0 H ILE A 10 -1.600 -4.403 -3.123 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.860 -2.721 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.056 -2.141 -3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.364 -1.802 -2.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.020 -3.357 -2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.330 0.147 -3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.894 -0.251 -2.568 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.405 -0.293 -1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.561 -2.038 -4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.012 -2.306 -5.110 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.361 -0.727 -4.367 1.00 0.00 H new ATOM 168 N ASN A 11 -4.639 -2.967 -2.675 1.00 0.00 N ATOM 169 CA ASN A 11 -6.064 -2.649 -2.651 1.00 0.00 C ATOM 170 C ASN A 11 -6.672 -3.021 -1.302 1.00 0.00 C ATOM 171 O ASN A 11 -7.139 -2.155 -0.561 1.00 0.00 O ATOM 172 CB ASN A 11 -6.785 -3.407 -3.771 1.00 0.00 C ATOM 173 CG ASN A 11 -8.296 -3.325 -3.588 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.865 -2.232 -3.584 1.00 0.00 O ATOM 175 ND2 ASN A 11 -8.983 -4.422 -3.436 1.00 0.00 N ATOM 0 H ASN A 11 -4.361 -3.611 -3.416 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.184 -1.577 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.507 -2.988 -4.738 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.470 -4.450 -3.773 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.995 -4.377 -3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.509 -5.325 -3.440 1.00 0.00 H new ATOM 182 N GLU A 12 -6.664 -4.315 -0.995 1.00 0.00 N ATOM 183 CA GLU A 12 -7.218 -4.797 0.263 1.00 0.00 C ATOM 184 C GLU A 12 -6.494 -4.171 1.454 1.00 0.00 C ATOM 185 O GLU A 12 -7.089 -3.973 2.510 1.00 0.00 O ATOM 186 CB GLU A 12 -7.107 -6.322 0.334 1.00 0.00 C ATOM 187 CG GLU A 12 -8.388 -6.953 -0.229 1.00 0.00 C ATOM 188 CD GLU A 12 -8.191 -8.451 -0.471 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.304 -9.027 0.141 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.937 -9.003 -1.264 1.00 0.00 O ATOM 0 H GLU A 12 -6.282 -5.044 -1.597 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.268 -4.507 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.241 -6.661 -0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.955 -6.639 1.366 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.212 -6.797 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.662 -6.461 -1.163 1.00 0.00 H new ATOM 197 N LEU A 13 -5.209 -3.860 1.278 1.00 0.00 N ATOM 198 CA LEU A 13 -4.426 -3.254 2.353 1.00 0.00 C ATOM 199 C LEU A 13 -5.036 -1.919 2.769 1.00 0.00 C ATOM 200 O LEU A 13 -5.444 -1.746 3.918 1.00 0.00 O ATOM 201 CB LEU A 13 -2.975 -3.037 1.901 1.00 0.00 C ATOM 202 CG LEU A 13 -2.042 -3.058 3.120 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.586 -2.974 2.655 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.351 -1.864 4.033 1.00 0.00 C ATOM 0 H LEU A 13 -4.694 -4.016 0.411 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.437 -3.932 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.684 -3.815 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.886 -2.084 1.379 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.198 -3.986 3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.074 -2.989 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.360 -3.824 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.434 -2.049 2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.686 -1.884 4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.201 -0.936 3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.386 -1.922 4.371 1.00 0.00 H new ATOM 216 N ALA A 14 -5.092 -0.981 1.826 1.00 0.00 N ATOM 217 CA ALA A 14 -5.651 0.339 2.102 1.00 0.00 C ATOM 218 C ALA A 14 -7.054 0.220 2.687 1.00 0.00 C ATOM 219 O ALA A 14 -7.366 0.843 3.702 1.00 0.00 O ATOM 220 CB ALA A 14 -5.702 1.161 0.811 1.00 0.00 C ATOM 0 H ALA A 14 -4.759 -1.110 0.870 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.011 0.839 2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.120 2.145 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.694 1.273 0.411 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.328 0.651 0.079 1.00 0.00 H new ATOM 226 N ALA A 15 -7.893 -0.581 2.038 1.00 0.00 N ATOM 227 CA ALA A 15 -9.270 -0.776 2.487 1.00 0.00 C ATOM 228 C ALA A 15 -9.317 -1.385 3.889 1.00 0.00 C ATOM 229 O ALA A 15 -10.117 -0.969 4.726 1.00 0.00 O ATOM 230 CB ALA A 15 -10.008 -1.694 1.508 1.00 0.00 C ATOM 0 H ALA A 15 -7.645 -1.106 1.199 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.755 0.200 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.034 -1.837 1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.013 -1.240 0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.503 -2.659 1.463 1.00 0.00 H new ATOM 236 N LYS A 16 -8.457 -2.369 4.135 1.00 0.00 N ATOM 237 CA LYS A 16 -8.407 -3.028 5.437 1.00 0.00 C ATOM 238 C LYS A 16 -8.010 -2.031 6.515 1.00 0.00 C ATOM 239 O LYS A 16 -8.757 -1.794 7.465 1.00 0.00 O ATOM 240 CB LYS A 16 -7.406 -4.188 5.406 1.00 0.00 C ATOM 241 CG LYS A 16 -7.606 -5.084 6.634 1.00 0.00 C ATOM 242 CD LYS A 16 -8.459 -6.302 6.253 1.00 0.00 C ATOM 243 CE LYS A 16 -7.555 -7.419 5.724 1.00 0.00 C ATOM 244 NZ LYS A 16 -8.386 -8.597 5.345 1.00 0.00 N ATOM 0 H LYS A 16 -7.788 -2.727 3.453 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.397 -3.422 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.540 -4.771 4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.387 -3.800 5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.640 -5.411 7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.093 -4.522 7.431 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.017 -6.653 7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.191 -6.023 5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.991 -7.066 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.828 -7.704 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.771 -9.355 4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.905 -8.938 6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.063 -8.321 4.605 1.00 0.00 H new ATOM 258 N ALA A 17 -6.827 -1.444 6.351 1.00 0.00 N ATOM 259 CA ALA A 17 -6.332 -0.463 7.303 1.00 0.00 C ATOM 260 C ALA A 17 -7.314 0.694 7.427 1.00 0.00 C ATOM 261 O ALA A 17 -7.332 1.397 8.437 1.00 0.00 O ATOM 262 CB ALA A 17 -4.968 0.067 6.849 1.00 0.00 C ATOM 0 H ALA A 17 -6.198 -1.632 5.570 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.226 -0.945 8.275 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.605 0.801 7.568 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.260 -0.759 6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.067 0.536 5.870 1.00 0.00 H new ATOM 268 N LYS A 18 -8.135 0.886 6.395 1.00 0.00 N ATOM 269 CA LYS A 18 -9.116 1.971 6.412 1.00 0.00 C ATOM 270 C LYS A 18 -10.359 1.571 7.200 1.00 0.00 C ATOM 271 O LYS A 18 -10.871 2.351 8.005 1.00 0.00 O ATOM 272 CB LYS A 18 -9.524 2.342 4.981 1.00 0.00 C ATOM 273 CG LYS A 18 -8.523 3.349 4.403 1.00 0.00 C ATOM 274 CD LYS A 18 -8.951 4.775 4.770 1.00 0.00 C ATOM 275 CE LYS A 18 -8.028 5.781 4.076 1.00 0.00 C ATOM 276 NZ LYS A 18 -8.167 7.115 4.724 1.00 0.00 N ATOM 0 H LYS A 18 -8.142 0.315 5.550 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.653 2.831 6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.556 1.448 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.527 2.769 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.525 3.148 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.471 3.243 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.984 4.945 4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.909 4.912 5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.994 5.442 4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.280 5.851 3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.540 7.797 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.152 7.438 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.906 7.042 5.728 1.00 0.00 H new ATOM 290 N ALA A 19 -10.847 0.360 6.953 1.00 0.00 N ATOM 291 CA ALA A 19 -12.044 -0.131 7.631 1.00 0.00 C ATOM 292 C ALA A 19 -11.753 -0.529 9.077 1.00 0.00 C ATOM 293 O ALA A 19 -12.677 -0.698 9.873 1.00 0.00 O ATOM 294 CB ALA A 19 -12.604 -1.338 6.877 1.00 0.00 C ATOM 0 H ALA A 19 -10.435 -0.298 6.291 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.774 0.678 7.643 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.497 -1.702 7.385 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.860 -1.044 5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.855 -2.129 6.849 1.00 0.00 H new ATOM 300 N GLY A 20 -10.473 -0.681 9.414 1.00 0.00 N ATOM 301 CA GLY A 20 -10.101 -1.063 10.772 1.00 0.00 C ATOM 302 C GLY A 20 -9.636 0.144 11.580 1.00 0.00 C ATOM 303 O GLY A 20 -10.381 0.669 12.405 1.00 0.00 O ATOM 0 H GLY A 20 -9.689 -0.548 8.776 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.953 -1.528 11.267 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.306 -1.808 10.738 1.00 0.00 H new ATOM 307 N VAL A 21 -8.401 0.575 11.322 1.00 0.00 N ATOM 308 CA VAL A 21 -7.812 1.724 12.013 1.00 0.00 C ATOM 309 C VAL A 21 -6.445 2.031 11.404 1.00 0.00 C ATOM 310 O VAL A 21 -5.423 1.507 11.850 1.00 0.00 O ATOM 311 CB VAL A 21 -7.643 1.441 13.520 1.00 0.00 C ATOM 312 CG1 VAL A 21 -8.915 1.831 14.280 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.353 -0.048 13.742 1.00 0.00 C ATOM 0 H VAL A 21 -7.785 0.142 10.634 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.481 2.576 11.895 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.808 2.034 13.894 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.782 1.626 15.342 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.113 2.893 14.138 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.757 1.251 13.902 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.235 -0.241 14.808 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.182 -0.642 13.356 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.436 -0.322 13.220 1.00 0.00 H new ATOM 323 N ILE A 22 -6.434 2.868 10.370 1.00 0.00 N ATOM 324 CA ILE A 22 -5.189 3.221 9.695 1.00 0.00 C ATOM 325 C ILE A 22 -4.300 4.076 10.598 1.00 0.00 C ATOM 326 O ILE A 22 -4.773 4.675 11.566 1.00 0.00 O ATOM 327 CB ILE A 22 -5.500 3.969 8.393 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.234 4.046 7.532 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.995 5.383 8.711 1.00 0.00 C ATOM 330 CD1 ILE A 22 -4.626 4.170 6.057 1.00 0.00 C ATOM 0 H ILE A 22 -7.267 3.312 9.983 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.649 2.303 9.462 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.277 3.434 7.848 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.629 4.902 7.832 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.624 3.156 7.683 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.214 5.909 7.782 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.899 5.324 9.317 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.224 5.923 9.261 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.726 4.225 5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.213 3.300 5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.218 5.073 5.913 1.00 0.00 H new ATOM 342 N THR A 23 -3.011 4.121 10.274 1.00 0.00 N ATOM 343 CA THR A 23 -2.052 4.896 11.057 1.00 0.00 C ATOM 344 C THR A 23 -0.965 5.468 10.151 1.00 0.00 C ATOM 345 O THR A 23 -0.663 4.900 9.100 1.00 0.00 O ATOM 346 CB THR A 23 -1.403 3.999 12.123 1.00 0.00 C ATOM 347 OG1 THR A 23 -2.302 2.957 12.481 1.00 0.00 O ATOM 348 CG2 THR A 23 -1.061 4.826 13.366 1.00 0.00 C ATOM 0 H THR A 23 -2.606 3.631 9.476 1.00 0.00 H new ATOM 0 HA THR A 23 -2.582 5.716 11.541 1.00 0.00 H new ATOM 0 HB THR A 23 -0.488 3.569 11.716 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.049 2.132 12.016 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.602 4.182 14.116 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.366 5.620 13.095 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.972 5.265 13.773 1.00 0.00 H new ATOM 356 N GLU A 24 -0.375 6.587 10.569 1.00 0.00 N ATOM 357 CA GLU A 24 0.687 7.221 9.791 1.00 0.00 C ATOM 358 C GLU A 24 1.756 6.194 9.428 1.00 0.00 C ATOM 359 O GLU A 24 2.373 6.272 8.363 1.00 0.00 O ATOM 360 CB GLU A 24 1.320 8.362 10.597 1.00 0.00 C ATOM 361 CG GLU A 24 0.249 9.401 10.951 1.00 0.00 C ATOM 362 CD GLU A 24 0.901 10.748 11.256 1.00 0.00 C ATOM 363 OE1 GLU A 24 1.847 10.769 12.027 1.00 0.00 O ATOM 364 OE2 GLU A 24 0.440 11.740 10.714 1.00 0.00 O ATOM 0 H GLU A 24 -0.612 7.070 11.436 1.00 0.00 H new ATOM 0 HA GLU A 24 0.256 7.626 8.876 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.774 7.969 11.507 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.117 8.830 10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.452 9.507 10.123 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.325 9.063 11.814 1.00 0.00 H new ATOM 371 N GLU A 25 1.958 5.226 10.322 1.00 0.00 N ATOM 372 CA GLU A 25 2.943 4.171 10.099 1.00 0.00 C ATOM 373 C GLU A 25 2.603 3.382 8.839 1.00 0.00 C ATOM 374 O GLU A 25 3.426 3.256 7.929 1.00 0.00 O ATOM 375 CB GLU A 25 2.969 3.224 11.303 1.00 0.00 C ATOM 376 CG GLU A 25 3.660 3.908 12.485 1.00 0.00 C ATOM 377 CD GLU A 25 3.550 3.033 13.732 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.549 3.141 14.421 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.467 2.267 13.978 1.00 0.00 O ATOM 0 H GLU A 25 1.453 5.152 11.205 1.00 0.00 H new ATOM 0 HA GLU A 25 3.923 4.631 9.974 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.953 2.942 11.578 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.496 2.306 11.044 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.709 4.089 12.249 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.203 4.880 12.671 1.00 0.00 H new ATOM 386 N GLU A 26 1.381 2.852 8.794 1.00 0.00 N ATOM 387 CA GLU A 26 0.934 2.073 7.645 1.00 0.00 C ATOM 388 C GLU A 26 0.912 2.937 6.389 1.00 0.00 C ATOM 389 O GLU A 26 1.299 2.487 5.313 1.00 0.00 O ATOM 390 CB GLU A 26 -0.466 1.508 7.905 1.00 0.00 C ATOM 391 CG GLU A 26 -0.359 0.223 8.733 1.00 0.00 C ATOM 392 CD GLU A 26 -0.098 0.566 10.197 1.00 0.00 C ATOM 393 OE1 GLU A 26 -1.031 0.989 10.860 1.00 0.00 O ATOM 394 OE2 GLU A 26 1.031 0.404 10.633 1.00 0.00 O ATOM 0 H GLU A 26 0.688 2.948 9.536 1.00 0.00 H new ATOM 0 HA GLU A 26 1.633 1.250 7.495 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.073 2.243 8.434 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.967 1.302 6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.279 -0.354 8.645 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.447 -0.402 8.348 1.00 0.00 H new ATOM 401 N LYS A 27 0.462 4.182 6.536 1.00 0.00 N ATOM 402 CA LYS A 27 0.399 5.105 5.407 1.00 0.00 C ATOM 403 C LYS A 27 1.755 5.189 4.713 1.00 0.00 C ATOM 404 O LYS A 27 1.840 5.144 3.484 1.00 0.00 O ATOM 405 CB LYS A 27 -0.021 6.494 5.895 1.00 0.00 C ATOM 406 CG LYS A 27 -1.549 6.586 5.914 1.00 0.00 C ATOM 407 CD LYS A 27 -1.987 7.807 6.729 1.00 0.00 C ATOM 408 CE LYS A 27 -3.494 8.021 6.559 1.00 0.00 C ATOM 409 NZ LYS A 27 -3.801 8.319 5.130 1.00 0.00 N ATOM 0 H LYS A 27 0.138 4.572 7.421 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.337 4.736 4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.378 6.677 6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.392 7.262 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.930 6.662 4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.971 5.679 6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.746 7.660 7.782 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.444 8.692 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.036 7.131 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.828 8.843 7.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.686 8.862 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.026 8.876 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.905 7.428 4.604 1.00 0.00 H new ATOM 423 N ALA A 28 2.810 5.302 5.513 1.00 0.00 N ATOM 424 CA ALA A 28 4.164 5.382 4.976 1.00 0.00 C ATOM 425 C ALA A 28 4.511 4.106 4.211 1.00 0.00 C ATOM 426 O ALA A 28 5.122 4.159 3.143 1.00 0.00 O ATOM 427 CB ALA A 28 5.164 5.588 6.116 1.00 0.00 C ATOM 0 H ALA A 28 2.755 5.340 6.531 1.00 0.00 H new ATOM 0 HA ALA A 28 4.217 6.228 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.173 5.647 5.708 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.930 6.514 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.102 4.750 6.811 1.00 0.00 H new ATOM 433 N GLU A 29 4.119 2.960 4.768 1.00 0.00 N ATOM 434 CA GLU A 29 4.393 1.674 4.132 1.00 0.00 C ATOM 435 C GLU A 29 3.814 1.630 2.717 1.00 0.00 C ATOM 436 O GLU A 29 4.536 1.369 1.755 1.00 0.00 O ATOM 437 CB GLU A 29 3.806 0.532 4.971 1.00 0.00 C ATOM 438 CG GLU A 29 4.049 -0.808 4.266 1.00 0.00 C ATOM 439 CD GLU A 29 3.811 -1.969 5.231 1.00 0.00 C ATOM 440 OE1 GLU A 29 2.783 -1.968 5.892 1.00 0.00 O ATOM 441 OE2 GLU A 29 4.659 -2.845 5.294 1.00 0.00 O ATOM 0 H GLU A 29 3.614 2.897 5.652 1.00 0.00 H new ATOM 0 HA GLU A 29 5.474 1.552 4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.265 0.522 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.737 0.688 5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.385 -0.899 3.406 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.070 -0.846 3.886 1.00 0.00 H new ATOM 448 N GLN A 30 2.509 1.880 2.598 1.00 0.00 N ATOM 449 CA GLN A 30 1.852 1.860 1.289 1.00 0.00 C ATOM 450 C GLN A 30 2.612 2.732 0.291 1.00 0.00 C ATOM 451 O GLN A 30 2.823 2.337 -0.856 1.00 0.00 O ATOM 452 CB GLN A 30 0.403 2.353 1.398 1.00 0.00 C ATOM 453 CG GLN A 30 -0.231 1.845 2.697 1.00 0.00 C ATOM 454 CD GLN A 30 -1.755 1.843 2.583 1.00 0.00 C ATOM 455 OE1 GLN A 30 -2.308 2.216 1.547 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.473 1.445 3.598 1.00 0.00 N ATOM 0 H GLN A 30 1.892 2.096 3.381 1.00 0.00 H new ATOM 0 HA GLN A 30 1.850 0.829 0.935 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.379 3.442 1.375 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.174 2.003 0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.125 0.838 2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.077 2.477 3.530 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.016 1.136 4.456 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.491 1.443 3.533 1.00 0.00 H new ATOM 465 N GLN A 31 3.023 3.919 0.739 1.00 0.00 N ATOM 466 CA GLN A 31 3.762 4.838 -0.122 1.00 0.00 C ATOM 467 C GLN A 31 5.054 4.189 -0.611 1.00 0.00 C ATOM 468 O GLN A 31 5.427 4.333 -1.774 1.00 0.00 O ATOM 469 CB GLN A 31 4.086 6.129 0.640 1.00 0.00 C ATOM 470 CG GLN A 31 4.578 7.195 -0.346 1.00 0.00 C ATOM 471 CD GLN A 31 4.440 8.591 0.260 1.00 0.00 C ATOM 472 OE1 GLN A 31 3.800 8.763 1.298 1.00 0.00 O ATOM 473 NE2 GLN A 31 5.006 9.607 -0.333 1.00 0.00 N ATOM 0 H GLN A 31 2.858 4.263 1.685 1.00 0.00 H new ATOM 0 HA GLN A 31 3.141 5.078 -0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.200 6.486 1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.849 5.937 1.395 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.620 7.006 -0.605 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.004 7.136 -1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.536 9.465 -1.193 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.918 10.543 0.063 1.00 0.00 H new ATOM 482 N LYS A 32 5.729 3.471 0.287 1.00 0.00 N ATOM 483 CA LYS A 32 6.977 2.797 -0.060 1.00 0.00 C ATOM 484 C LYS A 32 6.747 1.770 -1.167 1.00 0.00 C ATOM 485 O LYS A 32 7.411 1.801 -2.201 1.00 0.00 O ATOM 486 CB LYS A 32 7.554 2.101 1.177 1.00 0.00 C ATOM 487 CG LYS A 32 9.039 1.808 0.956 1.00 0.00 C ATOM 488 CD LYS A 32 9.622 1.144 2.206 1.00 0.00 C ATOM 489 CE LYS A 32 11.148 1.243 2.175 1.00 0.00 C ATOM 490 NZ LYS A 32 11.558 2.666 2.349 1.00 0.00 N ATOM 0 H LYS A 32 5.433 3.342 1.255 1.00 0.00 H new ATOM 0 HA LYS A 32 7.684 3.545 -0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.425 2.733 2.056 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.015 1.173 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.167 1.156 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.574 2.732 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.234 1.629 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.316 0.099 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.579 0.630 2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.529 0.857 1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.513 2.704 2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.560 3.142 1.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.888 3.145 2.984 1.00 0.00 H new ATOM 504 N LEU A 33 5.797 0.865 -0.936 1.00 0.00 N ATOM 505 CA LEU A 33 5.477 -0.170 -1.916 1.00 0.00 C ATOM 506 C LEU A 33 5.147 0.454 -3.269 1.00 0.00 C ATOM 507 O LEU A 33 5.677 0.041 -4.302 1.00 0.00 O ATOM 508 CB LEU A 33 4.281 -0.994 -1.427 1.00 0.00 C ATOM 509 CG LEU A 33 4.721 -1.910 -0.280 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.525 -2.202 0.632 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.257 -3.225 -0.854 1.00 0.00 C ATOM 0 H LEU A 33 5.238 0.828 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 33 6.346 -0.818 -2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.483 -0.331 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 33 3.877 -1.589 -2.246 1.00 0.00 H new ATOM 0 HG LEU A 33 5.504 -1.417 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.840 -2.854 1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.143 -1.267 1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.740 -2.694 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.570 -3.877 -0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.474 -3.716 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.109 -3.019 -1.501 1.00 0.00 H new ATOM 523 N ARG A 34 4.267 1.450 -3.248 1.00 0.00 N ATOM 524 CA ARG A 34 3.861 2.137 -4.471 1.00 0.00 C ATOM 525 C ARG A 34 5.059 2.825 -5.122 1.00 0.00 C ATOM 526 O ARG A 34 5.251 2.743 -6.335 1.00 0.00 O ATOM 527 CB ARG A 34 2.783 3.173 -4.144 1.00 0.00 C ATOM 528 CG ARG A 34 2.308 3.860 -5.429 1.00 0.00 C ATOM 529 CD ARG A 34 0.928 4.484 -5.198 1.00 0.00 C ATOM 530 NE ARG A 34 0.860 5.086 -3.868 1.00 0.00 N ATOM 531 CZ ARG A 34 -0.235 5.714 -3.445 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.280 5.812 -4.222 1.00 0.00 N ATOM 533 NH2 ARG A 34 -0.261 6.236 -2.248 1.00 0.00 N ATOM 0 H ARG A 34 3.822 1.800 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 34 3.461 1.402 -5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.941 2.690 -3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.179 3.915 -3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.021 4.629 -5.727 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.260 3.137 -6.243 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.732 5.241 -5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.155 3.722 -5.300 1.00 0.00 H new ATOM 0 HE ARG A 34 1.669 5.024 -3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.260 5.406 -5.158 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.117 6.294 -3.893 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.556 6.162 -1.641 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.098 6.718 -1.920 1.00 0.00 H new ATOM 547 N GLN A 35 5.859 3.501 -4.302 1.00 0.00 N ATOM 548 CA GLN A 35 7.038 4.206 -4.795 1.00 0.00 C ATOM 549 C GLN A 35 8.012 3.230 -5.451 1.00 0.00 C ATOM 550 O GLN A 35 8.598 3.530 -6.492 1.00 0.00 O ATOM 551 CB GLN A 35 7.723 4.929 -3.631 1.00 0.00 C ATOM 552 CG GLN A 35 8.952 5.692 -4.137 1.00 0.00 C ATOM 553 CD GLN A 35 9.539 6.550 -3.017 1.00 0.00 C ATOM 554 OE1 GLN A 35 9.013 6.505 -1.821 1.00 0.00 O flip ATOM 555 NE2 GLN A 35 10.505 7.280 -3.237 1.00 0.00 N flip ATOM 0 H GLN A 35 5.713 3.575 -3.295 1.00 0.00 H new ATOM 0 HA GLN A 35 6.727 4.935 -5.544 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.024 5.620 -3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.021 4.208 -2.869 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.703 4.989 -4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.675 6.323 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.916 7.315 -4.170 1.00 0.00 H new ATOM 0 HE22 GLN A 35 10.895 7.850 -2.486 1.00 0.00 H new ATOM 564 N GLU A 36 8.171 2.060 -4.839 1.00 0.00 N ATOM 565 CA GLU A 36 9.070 1.042 -5.374 1.00 0.00 C ATOM 566 C GLU A 36 8.559 0.535 -6.719 1.00 0.00 C ATOM 567 O GLU A 36 9.335 0.347 -7.656 1.00 0.00 O ATOM 568 CB GLU A 36 9.182 -0.128 -4.392 1.00 0.00 C ATOM 569 CG GLU A 36 10.106 0.263 -3.233 1.00 0.00 C ATOM 570 CD GLU A 36 10.112 -0.827 -2.156 1.00 0.00 C ATOM 571 OE1 GLU A 36 9.646 -1.922 -2.434 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.585 -0.548 -1.067 1.00 0.00 O ATOM 0 H GLU A 36 7.693 1.794 -3.978 1.00 0.00 H new ATOM 0 HA GLU A 36 10.054 1.489 -5.515 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.196 -0.393 -4.011 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.573 -1.008 -4.902 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.118 0.420 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.776 1.207 -2.800 1.00 0.00 H new ATOM 579 N TYR A 37 7.248 0.315 -6.801 1.00 0.00 N ATOM 580 CA TYR A 37 6.634 -0.172 -8.034 1.00 0.00 C ATOM 581 C TYR A 37 6.993 0.726 -9.217 1.00 0.00 C ATOM 582 O TYR A 37 7.352 0.234 -10.286 1.00 0.00 O ATOM 583 CB TYR A 37 5.110 -0.229 -7.878 1.00 0.00 C ATOM 584 CG TYR A 37 4.539 -1.213 -8.874 1.00 0.00 C ATOM 585 CD1 TYR A 37 4.719 -2.591 -8.683 1.00 0.00 C ATOM 586 CD2 TYR A 37 3.828 -0.749 -9.990 1.00 0.00 C ATOM 587 CE1 TYR A 37 4.189 -3.500 -9.605 1.00 0.00 C ATOM 588 CE2 TYR A 37 3.299 -1.660 -10.911 1.00 0.00 C ATOM 589 CZ TYR A 37 3.480 -3.035 -10.720 1.00 0.00 C ATOM 590 OH TYR A 37 2.960 -3.932 -11.632 1.00 0.00 O ATOM 0 H TYR A 37 6.594 0.465 -6.033 1.00 0.00 H new ATOM 0 HA TYR A 37 7.018 -1.173 -8.228 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.848 -0.529 -6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.680 0.759 -8.039 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.267 -2.950 -7.824 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.689 0.312 -10.139 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.327 -4.561 -9.457 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.751 -1.302 -11.770 1.00 0.00 H new ATOM 0 HH TYR A 37 2.738 -4.771 -11.176 1.00 0.00 H new ATOM 600 N LEU A 38 6.892 2.040 -9.020 1.00 0.00 N ATOM 601 CA LEU A 38 7.208 2.990 -10.085 1.00 0.00 C ATOM 602 C LEU A 38 8.653 2.816 -10.546 1.00 0.00 C ATOM 603 O LEU A 38 8.927 2.756 -11.744 1.00 0.00 O ATOM 604 CB LEU A 38 6.997 4.432 -9.603 1.00 0.00 C ATOM 605 CG LEU A 38 5.576 4.603 -9.056 1.00 0.00 C ATOM 606 CD1 LEU A 38 5.346 6.071 -8.687 1.00 0.00 C ATOM 607 CD2 LEU A 38 4.556 4.182 -10.120 1.00 0.00 C ATOM 0 H LEU A 38 6.597 2.467 -8.142 1.00 0.00 H new ATOM 0 HA LEU A 38 6.538 2.792 -10.922 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.725 4.675 -8.828 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.164 5.127 -10.426 1.00 0.00 H new ATOM 0 HG LEU A 38 5.454 3.978 -8.171 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.335 6.194 -8.298 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.067 6.372 -7.927 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.472 6.693 -9.573 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.547 4.305 -9.726 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.678 4.804 -11.007 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.717 3.137 -10.385 1.00 0.00 H new ATOM 619 N LYS A 39 9.572 2.730 -9.587 1.00 0.00 N ATOM 620 CA LYS A 39 10.987 2.555 -9.906 1.00 0.00 C ATOM 621 C LYS A 39 11.210 1.203 -10.581 1.00 0.00 C ATOM 622 O LYS A 39 12.113 1.053 -11.406 1.00 0.00 O ATOM 623 CB LYS A 39 11.826 2.641 -8.626 1.00 0.00 C ATOM 624 CG LYS A 39 13.302 2.863 -8.985 1.00 0.00 C ATOM 625 CD LYS A 39 13.486 4.262 -9.587 1.00 0.00 C ATOM 626 CE LYS A 39 14.869 4.802 -9.215 1.00 0.00 C ATOM 627 NZ LYS A 39 15.247 5.894 -10.156 1.00 0.00 N ATOM 0 H LYS A 39 9.365 2.778 -8.589 1.00 0.00 H new ATOM 0 HA LYS A 39 11.294 3.347 -10.589 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.468 3.458 -8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.717 1.724 -8.047 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.922 2.756 -8.095 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.631 2.105 -9.696 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.380 4.219 -10.671 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.711 4.933 -9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.861 5.176 -8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.607 4.001 -9.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.187 6.261 -9.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.270 5.523 -11.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.548 6.662 -10.096 1.00 0.00 H new ATOM 641 N GLY A 40 10.378 0.228 -10.226 1.00 0.00 N ATOM 642 CA GLY A 40 10.480 -1.111 -10.799 1.00 0.00 C ATOM 643 C GLY A 40 9.687 -1.212 -12.098 1.00 0.00 C ATOM 644 O GLY A 40 9.689 -2.256 -12.749 1.00 0.00 O ATOM 0 H GLY A 40 9.627 0.340 -9.545 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.526 -1.351 -10.988 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.109 -1.845 -10.084 1.00 0.00 H new ATOM 648 N PHE A 41 9.017 -0.116 -12.466 1.00 0.00 N ATOM 649 CA PHE A 41 8.211 -0.068 -13.687 1.00 0.00 C ATOM 650 C PHE A 41 7.866 1.379 -14.021 1.00 0.00 C ATOM 651 O PHE A 41 6.732 1.822 -13.822 1.00 0.00 O ATOM 652 CB PHE A 41 6.892 -0.840 -13.504 1.00 0.00 C ATOM 653 CG PHE A 41 7.154 -2.319 -13.352 1.00 0.00 C ATOM 654 CD1 PHE A 41 7.571 -3.079 -14.452 1.00 0.00 C ATOM 655 CD2 PHE A 41 6.972 -2.931 -12.106 1.00 0.00 C ATOM 656 CE1 PHE A 41 7.808 -4.451 -14.305 1.00 0.00 C ATOM 657 CE2 PHE A 41 7.210 -4.302 -11.960 1.00 0.00 C ATOM 658 CZ PHE A 41 7.627 -5.062 -13.058 1.00 0.00 C ATOM 0 H PHE A 41 9.018 0.753 -11.932 1.00 0.00 H new ATOM 0 HA PHE A 41 8.793 -0.521 -14.489 1.00 0.00 H new ATOM 0 HB2 PHE A 41 6.366 -0.467 -12.625 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.242 -0.667 -14.362 1.00 0.00 H new ATOM 0 HD1 PHE A 41 7.710 -2.607 -15.413 1.00 0.00 H new ATOM 0 HD2 PHE A 41 6.648 -2.345 -11.258 1.00 0.00 H new ATOM 0 HE1 PHE A 41 8.130 -5.038 -15.153 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.072 -4.774 -10.999 1.00 0.00 H new ATOM 0 HZ PHE A 41 7.809 -6.120 -12.944 1.00 0.00 H new ATOM 668 N ARG A 42 8.849 2.114 -14.529 1.00 0.00 N ATOM 669 CA ARG A 42 8.638 3.510 -14.889 1.00 0.00 C ATOM 670 C ARG A 42 8.014 3.601 -16.283 1.00 0.00 C ATOM 671 O ARG A 42 6.986 2.977 -16.550 1.00 0.00 O ATOM 672 CB ARG A 42 9.974 4.265 -14.849 1.00 0.00 C ATOM 673 CG ARG A 42 9.714 5.767 -14.696 1.00 0.00 C ATOM 674 CD ARG A 42 11.037 6.532 -14.781 1.00 0.00 C ATOM 675 NE ARG A 42 10.901 7.841 -14.147 1.00 0.00 N ATOM 676 CZ ARG A 42 11.962 8.522 -13.717 1.00 0.00 C ATOM 677 NH1 ARG A 42 13.164 8.034 -13.871 1.00 0.00 N ATOM 678 NH2 ARG A 42 11.800 9.683 -13.144 1.00 0.00 N ATOM 0 H ARG A 42 9.794 1.769 -14.700 1.00 0.00 H new ATOM 0 HA ARG A 42 7.956 3.967 -14.172 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.582 3.905 -14.019 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.538 4.075 -15.762 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.034 6.109 -15.476 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.229 5.966 -13.741 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.827 5.963 -14.292 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.330 6.653 -15.824 1.00 0.00 H new ATOM 0 HE ARG A 42 9.971 8.243 -14.031 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.293 7.128 -14.322 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.974 8.559 -13.540 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.862 10.067 -13.026 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.611 10.206 -12.814 1.00 0.00 H new TER 692 ARG A 42