USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 378 hydrogens (9 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 NoAdj-H: A 24 ESD HN2 : A 24 ESD N : A 23 SER C :(H bumps) USER MOD Single : A 19 MET CE :methyl -136:sc= -6.3! (180deg=-8.17!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 137:sc= -0.362 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.69) USER MOD Single : A 28 TYR OH : rot -116:sc= -0.263 USER MOD Single : A 31 ASN : amide:sc= -12.9! C(o=-13!,f=-18!) USER MOD Single : A 32 HIS : no HE2:sc= -3.48! C(o=-3.5!,f=-7.7!) USER MOD Single : A 35 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -149:sc= 0.95 USER MOD Single : A 38 THR OG1 : rot 154:sc= 0.515 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 46 THR OG1 : rot 180:sc= 0 USER MOD Single : B 51 TYR OH : rot -20:sc= -3.04! USER MOD Single : B 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 15.535 -8.886 -6.015 1.00 0.00 N ATOM 2 CA PHE A 5 14.998 -7.764 -5.189 1.00 0.00 C ATOM 3 C PHE A 5 13.660 -7.285 -5.755 1.00 0.00 C ATOM 4 O PHE A 5 13.288 -6.137 -5.608 1.00 0.00 O ATOM 5 CB PHE A 5 16.051 -6.660 -5.290 1.00 0.00 C ATOM 6 CG PHE A 5 16.212 -5.993 -3.945 1.00 0.00 C ATOM 7 CD1 PHE A 5 16.482 -6.765 -2.809 1.00 0.00 C ATOM 8 CD2 PHE A 5 16.093 -4.602 -3.835 1.00 0.00 C ATOM 9 CE1 PHE A 5 16.631 -6.147 -1.562 1.00 0.00 C ATOM 10 CE2 PHE A 5 16.244 -3.984 -2.587 1.00 0.00 C ATOM 11 CZ PHE A 5 16.512 -4.756 -1.451 1.00 0.00 C ATOM 0 HA PHE A 5 14.817 -8.060 -4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 5 17.003 -7.079 -5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 5 15.753 -5.926 -6.039 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.575 -7.838 -2.895 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.885 -4.006 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 5 16.838 -6.743 -0.685 1.00 0.00 H new ATOM 0 HE2 PHE A 5 16.154 -2.911 -2.501 1.00 0.00 H new ATOM 0 HZ PHE A 5 16.627 -4.279 -0.489 1.00 0.00 H new ATOM 21 N GLU A 6 12.934 -8.154 -6.402 1.00 0.00 N ATOM 22 CA GLU A 6 11.618 -7.748 -6.977 1.00 0.00 C ATOM 23 C GLU A 6 10.540 -7.756 -5.890 1.00 0.00 C ATOM 24 O GLU A 6 10.397 -8.710 -5.152 1.00 0.00 O ATOM 25 CB GLU A 6 11.313 -8.800 -8.043 1.00 0.00 C ATOM 26 CG GLU A 6 12.101 -8.483 -9.315 1.00 0.00 C ATOM 27 CD GLU A 6 12.019 -9.669 -10.278 1.00 0.00 C ATOM 28 OE1 GLU A 6 11.790 -10.772 -9.809 1.00 0.00 O ATOM 29 OE2 GLU A 6 12.188 -9.455 -11.467 1.00 0.00 O ATOM 0 H GLU A 6 13.194 -9.128 -6.558 1.00 0.00 H new ATOM 0 HA GLU A 6 11.641 -6.740 -7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.578 -9.792 -7.676 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.245 -8.815 -8.259 1.00 0.00 H new ATOM 0 HG2 GLU A 6 11.700 -7.588 -9.790 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.142 -8.274 -9.068 1.00 0.00 H new ATOM 36 N ILE A 7 9.781 -6.698 -5.786 1.00 0.00 N ATOM 37 CA ILE A 7 8.714 -6.648 -4.745 1.00 0.00 C ATOM 38 C ILE A 7 7.418 -7.387 -5.167 1.00 0.00 C ATOM 39 O ILE A 7 6.682 -7.812 -4.299 1.00 0.00 O ATOM 40 CB ILE A 7 8.434 -5.158 -4.516 1.00 0.00 C ATOM 41 CG1 ILE A 7 7.494 -5.004 -3.317 1.00 0.00 C ATOM 42 CG2 ILE A 7 7.780 -4.550 -5.758 1.00 0.00 C ATOM 43 CD1 ILE A 7 7.173 -3.523 -3.097 1.00 0.00 C ATOM 0 H ILE A 7 9.853 -5.868 -6.375 1.00 0.00 H new ATOM 0 HA ILE A 7 9.048 -7.157 -3.841 1.00 0.00 H new ATOM 0 HB ILE A 7 9.373 -4.640 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.574 -5.563 -3.490 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.958 -5.422 -2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.585 -3.492 -5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.448 -4.661 -6.612 1.00 0.00 H new ATOM 0 HG23 ILE A 7 6.840 -5.063 -5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.504 -3.419 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.096 -2.975 -2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.691 -3.119 -3.987 1.00 0.00 H new ATOM 55 N PRO A 8 7.142 -7.529 -6.455 1.00 0.00 N ATOM 56 CA PRO A 8 5.895 -8.227 -6.850 1.00 0.00 C ATOM 57 C PRO A 8 6.045 -9.744 -6.664 1.00 0.00 C ATOM 58 O PRO A 8 5.795 -10.269 -5.598 1.00 0.00 O ATOM 59 CB PRO A 8 5.711 -7.854 -8.318 1.00 0.00 C ATOM 60 CG PRO A 8 7.083 -7.533 -8.816 1.00 0.00 C ATOM 61 CD PRO A 8 7.909 -7.085 -7.636 1.00 0.00 C ATOM 0 HA PRO A 8 5.034 -7.940 -6.246 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.270 -8.677 -8.881 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.043 -7.000 -8.426 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.533 -8.407 -9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.041 -6.749 -9.572 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.903 -7.533 -7.655 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.047 -6.004 -7.636 1.00 0.00 H new ATOM 69 N ASP A 9 6.450 -10.463 -7.681 1.00 0.00 N ATOM 70 CA ASP A 9 6.600 -11.940 -7.530 1.00 0.00 C ATOM 71 C ASP A 9 5.315 -12.545 -6.954 1.00 0.00 C ATOM 72 O ASP A 9 5.307 -13.097 -5.873 1.00 0.00 O ATOM 73 CB ASP A 9 7.762 -12.122 -6.553 1.00 0.00 C ATOM 74 CG ASP A 9 8.702 -13.210 -7.075 1.00 0.00 C ATOM 75 OD1 ASP A 9 8.209 -14.262 -7.447 1.00 0.00 O ATOM 76 OD2 ASP A 9 9.899 -12.975 -7.093 1.00 0.00 O ATOM 0 H ASP A 9 6.682 -10.093 -8.603 1.00 0.00 H new ATOM 0 HA ASP A 9 6.787 -12.436 -8.482 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.304 -11.183 -6.437 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.384 -12.395 -5.568 1.00 0.00 H new ATOM 81 N ASP A 10 4.226 -12.440 -7.671 1.00 0.00 N ATOM 82 CA ASP A 10 2.935 -13.002 -7.168 1.00 0.00 C ATOM 83 C ASP A 10 2.578 -12.381 -5.815 1.00 0.00 C ATOM 84 O ASP A 10 2.919 -12.903 -4.772 1.00 0.00 O ATOM 85 CB ASP A 10 3.175 -14.507 -7.024 1.00 0.00 C ATOM 86 CG ASP A 10 1.996 -15.273 -7.631 1.00 0.00 C ATOM 87 OD1 ASP A 10 1.512 -14.849 -8.667 1.00 0.00 O ATOM 88 OD2 ASP A 10 1.600 -16.269 -7.049 1.00 0.00 O ATOM 0 H ASP A 10 4.174 -11.989 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 10 2.106 -12.790 -7.843 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.101 -14.788 -7.525 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.290 -14.769 -5.972 1.00 0.00 H new ATOM 93 N VAL A 11 1.894 -11.269 -5.824 1.00 0.00 N ATOM 94 CA VAL A 11 1.514 -10.613 -4.540 1.00 0.00 C ATOM 95 C VAL A 11 -0.009 -10.650 -4.351 1.00 0.00 C ATOM 96 O VAL A 11 -0.749 -10.538 -5.307 1.00 0.00 O ATOM 97 CB VAL A 11 1.997 -9.167 -4.673 1.00 0.00 C ATOM 98 CG1 VAL A 11 1.564 -8.366 -3.443 1.00 0.00 C ATOM 99 CG2 VAL A 11 3.521 -9.144 -4.781 1.00 0.00 C ATOM 0 H VAL A 11 1.582 -10.786 -6.666 1.00 0.00 H new ATOM 0 HA VAL A 11 1.954 -11.115 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 11 1.562 -8.723 -5.568 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.909 -7.336 -3.539 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.477 -8.379 -3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.997 -8.811 -2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.864 -8.114 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.956 -9.590 -3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.832 -9.712 -5.658 1.00 0.00 H new ATOM 109 N PRO A 12 -0.430 -10.799 -3.118 1.00 0.00 N ATOM 110 CA PRO A 12 -1.882 -10.840 -2.819 1.00 0.00 C ATOM 111 C PRO A 12 -2.484 -9.437 -2.945 1.00 0.00 C ATOM 112 O PRO A 12 -3.543 -9.254 -3.511 1.00 0.00 O ATOM 113 CB PRO A 12 -1.940 -11.327 -1.374 1.00 0.00 C ATOM 114 CG PRO A 12 -0.621 -10.942 -0.782 1.00 0.00 C ATOM 115 CD PRO A 12 0.388 -10.943 -1.903 1.00 0.00 C ATOM 0 HA PRO A 12 -2.444 -11.480 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.765 -10.863 -0.834 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.094 -12.405 -1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.680 -9.957 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.330 -11.645 -0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.099 -10.123 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.967 -11.867 -1.918 1.00 0.00 H new ATOM 123 N LEU A 13 -1.807 -8.444 -2.424 1.00 0.00 N ATOM 124 CA LEU A 13 -2.324 -7.043 -2.508 1.00 0.00 C ATOM 125 C LEU A 13 -3.693 -6.934 -1.822 1.00 0.00 C ATOM 126 O LEU A 13 -4.395 -7.917 -1.687 1.00 0.00 O ATOM 127 CB LEU A 13 -2.445 -6.742 -4.006 1.00 0.00 C ATOM 128 CG LEU A 13 -1.899 -5.342 -4.292 1.00 0.00 C ATOM 129 CD1 LEU A 13 -0.702 -5.442 -5.238 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.995 -4.493 -4.943 1.00 0.00 C ATOM 0 H LEU A 13 -0.914 -8.544 -1.942 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.663 -6.336 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.892 -7.484 -4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.487 -6.808 -4.318 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.583 -4.877 -3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.314 -4.444 -5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.078 -6.047 -4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.015 -5.906 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.608 -3.495 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.310 -4.959 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.848 -4.420 -4.268 1.00 0.00 H new ATOM 142 N PRO A 14 -4.032 -5.738 -1.404 1.00 0.00 N ATOM 143 CA PRO A 14 -5.330 -5.517 -0.728 1.00 0.00 C ATOM 144 C PRO A 14 -6.460 -5.403 -1.763 1.00 0.00 C ATOM 145 O PRO A 14 -6.251 -4.975 -2.882 1.00 0.00 O ATOM 146 CB PRO A 14 -5.113 -4.212 0.029 1.00 0.00 C ATOM 147 CG PRO A 14 -4.031 -3.484 -0.714 1.00 0.00 C ATOM 148 CD PRO A 14 -3.253 -4.494 -1.520 1.00 0.00 C ATOM 0 HA PRO A 14 -5.626 -6.332 -0.067 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.029 -3.622 0.063 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.819 -4.403 1.061 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.462 -2.726 -1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.373 -2.966 -0.016 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.156 -4.182 -2.560 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.243 -4.620 -1.130 1.00 0.00 H new ATOM 156 N ALA A 15 -7.650 -5.810 -1.403 1.00 0.00 N ATOM 157 CA ALA A 15 -8.795 -5.759 -2.367 1.00 0.00 C ATOM 158 C ALA A 15 -9.520 -4.414 -2.313 1.00 0.00 C ATOM 159 O ALA A 15 -9.880 -3.934 -1.257 1.00 0.00 O ATOM 160 CB ALA A 15 -9.732 -6.866 -1.905 1.00 0.00 C ATOM 0 H ALA A 15 -7.881 -6.177 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.455 -5.883 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.604 -6.901 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.211 -7.823 -1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.053 -6.668 -0.882 1.00 0.00 H new ATOM 166 N GLY A 16 -9.748 -3.812 -3.450 1.00 0.00 N ATOM 167 CA GLY A 16 -10.451 -2.499 -3.474 1.00 0.00 C ATOM 168 C GLY A 16 -9.427 -1.401 -3.205 1.00 0.00 C ATOM 169 O GLY A 16 -9.679 -0.462 -2.476 1.00 0.00 O ATOM 0 H GLY A 16 -9.477 -4.175 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.930 -2.343 -4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.238 -2.476 -2.721 1.00 0.00 H new ATOM 173 N TRP A 17 -8.262 -1.530 -3.774 1.00 0.00 N ATOM 174 CA TRP A 17 -7.200 -0.515 -3.541 1.00 0.00 C ATOM 175 C TRP A 17 -6.677 0.041 -4.868 1.00 0.00 C ATOM 176 O TRP A 17 -6.951 -0.485 -5.929 1.00 0.00 O ATOM 177 CB TRP A 17 -6.102 -1.286 -2.814 1.00 0.00 C ATOM 178 CG TRP A 17 -6.441 -1.375 -1.361 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.515 -2.015 -0.845 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.712 -0.822 -0.232 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.495 -1.878 0.532 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.401 -1.150 0.957 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.532 -0.074 -0.130 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.930 -0.743 2.206 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -4.053 0.336 1.120 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.752 0.002 2.289 1.00 0.00 C ATOM 0 H TRP A 17 -7.999 -2.297 -4.392 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.561 0.342 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.002 -2.285 -3.238 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.142 -0.786 -2.946 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.264 -2.545 -1.414 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.202 -2.267 1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.987 0.189 -1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.473 -1.003 3.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.142 0.912 1.184 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.380 0.320 3.252 1.00 0.00 H new ATOM 197 N GLU A 18 -5.916 1.101 -4.812 1.00 0.00 N ATOM 198 CA GLU A 18 -5.363 1.697 -6.062 1.00 0.00 C ATOM 199 C GLU A 18 -3.920 2.152 -5.831 1.00 0.00 C ATOM 200 O GLU A 18 -3.619 3.329 -5.867 1.00 0.00 O ATOM 201 CB GLU A 18 -6.258 2.899 -6.363 1.00 0.00 C ATOM 202 CG GLU A 18 -6.158 3.248 -7.850 1.00 0.00 C ATOM 203 CD GLU A 18 -7.461 2.867 -8.553 1.00 0.00 C ATOM 204 OE1 GLU A 18 -8.060 1.880 -8.154 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.838 3.565 -9.479 1.00 0.00 O ATOM 0 H GLU A 18 -5.653 1.581 -3.951 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.349 0.985 -6.887 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.291 2.672 -6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.955 3.753 -5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.965 4.314 -7.972 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.320 2.718 -8.303 1.00 0.00 H new ATOM 212 N MET A 19 -3.030 1.226 -5.584 1.00 0.00 N ATOM 213 CA MET A 19 -1.599 1.593 -5.340 1.00 0.00 C ATOM 214 C MET A 19 -1.110 2.612 -6.380 1.00 0.00 C ATOM 215 O MET A 19 -1.568 2.635 -7.504 1.00 0.00 O ATOM 216 CB MET A 19 -0.828 0.260 -5.428 1.00 0.00 C ATOM 217 CG MET A 19 -0.589 -0.164 -6.888 1.00 0.00 C ATOM 218 SD MET A 19 -2.138 -0.734 -7.629 1.00 0.00 S ATOM 219 CE MET A 19 -2.270 -2.277 -6.694 1.00 0.00 C ATOM 0 H MET A 19 -3.232 0.227 -5.540 1.00 0.00 H new ATOM 0 HA MET A 19 -1.451 2.074 -4.373 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.129 0.359 -4.916 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.387 -0.519 -4.910 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.191 0.675 -7.458 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.156 -0.958 -6.927 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.559 -3.086 -7.365 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.307 -2.510 -6.239 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.023 -2.166 -5.914 1.00 0.00 H new ATOM 229 N ALA A 20 -0.186 3.457 -6.010 1.00 0.00 N ATOM 230 CA ALA A 20 0.320 4.473 -6.978 1.00 0.00 C ATOM 231 C ALA A 20 1.810 4.748 -6.741 1.00 0.00 C ATOM 232 O ALA A 20 2.347 5.733 -7.202 1.00 0.00 O ATOM 233 CB ALA A 20 -0.508 5.726 -6.695 1.00 0.00 C ATOM 0 H ALA A 20 0.239 3.488 -5.083 1.00 0.00 H new ATOM 0 HA ALA A 20 0.225 4.140 -8.012 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.198 6.526 -7.367 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.564 5.508 -6.853 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.353 6.039 -5.662 1.00 0.00 H new ATOM 239 N LYS A 21 2.482 3.884 -6.028 1.00 0.00 N ATOM 240 CA LYS A 21 3.937 4.100 -5.768 1.00 0.00 C ATOM 241 C LYS A 21 4.178 5.512 -5.227 1.00 0.00 C ATOM 242 O LYS A 21 3.254 6.257 -4.974 1.00 0.00 O ATOM 243 CB LYS A 21 4.612 3.924 -7.127 1.00 0.00 C ATOM 244 CG LYS A 21 5.880 3.082 -6.963 1.00 0.00 C ATOM 245 CD LYS A 21 5.786 1.839 -7.847 1.00 0.00 C ATOM 246 CE LYS A 21 6.132 2.212 -9.291 1.00 0.00 C ATOM 247 NZ LYS A 21 7.603 1.993 -9.399 1.00 0.00 N ATOM 0 H LYS A 21 2.088 3.039 -5.614 1.00 0.00 H new ATOM 0 HA LYS A 21 4.329 3.407 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.929 3.439 -7.824 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.861 4.897 -7.550 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.757 3.669 -7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.003 2.791 -5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.469 1.070 -7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.781 1.421 -7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.586 1.591 -10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.869 3.248 -9.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.919 2.227 -10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.096 2.602 -8.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.822 0.997 -9.196 1.00 0.00 H new ATOM 261 N THR A 22 5.416 5.885 -5.048 1.00 0.00 N ATOM 262 CA THR A 22 5.716 7.249 -4.525 1.00 0.00 C ATOM 263 C THR A 22 6.533 8.041 -5.548 1.00 0.00 C ATOM 264 O THR A 22 6.814 7.570 -6.632 1.00 0.00 O ATOM 265 CB THR A 22 6.532 7.014 -3.251 1.00 0.00 C ATOM 266 OG1 THR A 22 7.682 6.242 -3.565 1.00 0.00 O ATOM 267 CG2 THR A 22 5.678 6.269 -2.226 1.00 0.00 C ATOM 0 H THR A 22 6.232 5.305 -5.241 1.00 0.00 H new ATOM 0 HA THR A 22 4.811 7.824 -4.329 1.00 0.00 H new ATOM 0 HB THR A 22 6.840 7.973 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.461 6.613 -3.101 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.260 6.102 -1.320 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.796 6.863 -1.987 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.368 5.309 -2.640 1.00 0.00 H new ATOM 275 N SER A 23 6.919 9.242 -5.211 1.00 0.00 N ATOM 276 CA SER A 23 7.719 10.063 -6.164 1.00 0.00 C ATOM 277 C SER A 23 9.147 10.238 -5.643 1.00 0.00 C ATOM 278 O SER A 23 9.421 11.103 -4.834 1.00 0.00 O ATOM 279 CB SER A 23 7.001 11.413 -6.224 1.00 0.00 C ATOM 280 OG SER A 23 7.383 12.101 -7.404 1.00 0.00 O ATOM 0 H SER A 23 6.715 9.690 -4.317 1.00 0.00 H new ATOM 0 HA SER A 23 7.795 9.597 -7.147 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.921 11.263 -6.211 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.251 12.009 -5.346 1.00 0.00 H new ATOM 0 HG SER A 23 6.922 12.965 -7.443 1.00 0.00 H new HETATM 286 N ESD A 24 10.059 9.423 -6.099 1.00 0.00 N HETATM 287 CG ESD A 24 12.254 8.548 -6.484 1.00 0.00 C HETATM 288 SB ESD A 24 13.945 8.411 -5.847 1.00 0.00 S HETATM 289 CD ESD A 24 11.466 9.544 -5.628 1.00 0.00 C HETATM 290 CA ESD A 24 13.592 7.194 -4.519 1.00 0.00 C HETATM 291 C ESD A 24 13.299 5.783 -4.894 1.00 0.00 C HETATM 292 O ESD A 24 13.601 5.346 -5.987 1.00 0.00 O HETATM 0 HG2 ESD A 24 12.271 8.878 -7.523 1.00 0.00 H new HETATM 0 HG1 ESD A 24 11.767 7.573 -6.467 1.00 0.00 H new HETATM 0 HD2 ESD A 24 11.550 9.307 -4.567 1.00 0.00 H new HETATM 0 HD1 ESD A 24 11.840 10.559 -5.758 1.00 0.00 H new HETATM 0 HA2 ESD A 24 12.741 7.567 -3.948 1.00 0.00 H new HETATM 0 HA1 ESD A 24 14.448 7.185 -3.845 1.00 0.00 H new HETATM 0 H ESD A 24 9.826 8.768 -6.845 1.00 0.00 H new ATOM 300 N GLY A 25 12.706 5.033 -4.007 1.00 0.00 N ATOM 301 CA GLY A 25 12.385 3.613 -4.323 1.00 0.00 C ATOM 302 C GLY A 25 11.314 3.105 -3.358 1.00 0.00 C ATOM 303 O GLY A 25 11.337 1.967 -2.931 1.00 0.00 O ATOM 0 H GLY A 25 12.429 5.343 -3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.033 3.529 -5.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.282 3.000 -4.243 1.00 0.00 H new ATOM 307 N GLN A 26 10.373 3.938 -3.009 1.00 0.00 N ATOM 308 CA GLN A 26 9.300 3.502 -2.070 1.00 0.00 C ATOM 309 C GLN A 26 8.017 3.182 -2.843 1.00 0.00 C ATOM 310 O GLN A 26 7.949 3.347 -4.045 1.00 0.00 O ATOM 311 CB GLN A 26 9.080 4.694 -1.138 1.00 0.00 C ATOM 312 CG GLN A 26 8.851 4.191 0.289 1.00 0.00 C ATOM 313 CD GLN A 26 10.091 3.432 0.767 1.00 0.00 C ATOM 314 OE1 GLN A 26 11.203 3.885 0.582 1.00 0.00 O ATOM 315 NE2 GLN A 26 9.946 2.289 1.379 1.00 0.00 N ATOM 0 H GLN A 26 10.300 4.902 -3.333 1.00 0.00 H new ATOM 0 HA GLN A 26 9.574 2.601 -1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.945 5.356 -1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.221 5.277 -1.472 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.647 5.030 0.954 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.978 3.539 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.012 1.909 1.534 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.766 1.776 1.702 1.00 0.00 H new ATOM 324 N ARG A 27 7.002 2.727 -2.164 1.00 0.00 N ATOM 325 CA ARG A 27 5.724 2.395 -2.861 1.00 0.00 C ATOM 326 C ARG A 27 4.653 2.002 -1.841 1.00 0.00 C ATOM 327 O ARG A 27 4.953 1.531 -0.762 1.00 0.00 O ATOM 328 CB ARG A 27 6.065 1.212 -3.767 1.00 0.00 C ATOM 329 CG ARG A 27 4.796 0.722 -4.468 1.00 0.00 C ATOM 330 CD ARG A 27 5.061 -0.640 -5.110 1.00 0.00 C ATOM 331 NE ARG A 27 3.729 -1.316 -5.136 1.00 0.00 N ATOM 332 CZ ARG A 27 3.532 -2.388 -5.869 1.00 0.00 C ATOM 333 NH1 ARG A 27 4.496 -2.895 -6.598 1.00 0.00 N ATOM 334 NH2 ARG A 27 2.356 -2.957 -5.871 1.00 0.00 N ATOM 0 H ARG A 27 7.000 2.570 -1.156 1.00 0.00 H new ATOM 0 HA ARG A 27 5.328 3.239 -3.426 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.809 1.509 -4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.503 0.405 -3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.979 0.645 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.487 1.440 -5.228 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.469 -0.531 -6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.785 -1.215 -4.533 1.00 0.00 H new ATOM 0 HE ARG A 27 2.963 -0.940 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.417 -2.457 -6.602 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.325 -3.728 -7.161 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.600 -2.568 -5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.193 -3.790 -6.437 1.00 0.00 H new ATOM 348 N TYR A 28 3.406 2.186 -2.175 1.00 0.00 N ATOM 349 CA TYR A 28 2.317 1.818 -1.223 1.00 0.00 C ATOM 350 C TYR A 28 1.112 1.291 -1.982 1.00 0.00 C ATOM 351 O TYR A 28 1.179 1.008 -3.160 1.00 0.00 O ATOM 352 CB TYR A 28 1.944 3.120 -0.499 1.00 0.00 C ATOM 353 CG TYR A 28 1.649 4.222 -1.503 1.00 0.00 C ATOM 354 CD1 TYR A 28 0.529 4.148 -2.352 1.00 0.00 C ATOM 355 CD2 TYR A 28 2.501 5.328 -1.580 1.00 0.00 C ATOM 356 CE1 TYR A 28 0.275 5.176 -3.268 1.00 0.00 C ATOM 357 CE2 TYR A 28 2.245 6.354 -2.497 1.00 0.00 C ATOM 358 CZ TYR A 28 1.133 6.278 -3.340 1.00 0.00 C ATOM 359 OH TYR A 28 0.881 7.289 -4.245 1.00 0.00 O ATOM 0 H TYR A 28 3.093 2.575 -3.064 1.00 0.00 H new ATOM 0 HA TYR A 28 2.636 1.040 -0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.072 2.954 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.760 3.426 0.156 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.135 3.298 -2.297 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.360 5.391 -0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.584 5.118 -3.920 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.907 7.205 -2.553 1.00 0.00 H new ATOM 0 HH TYR A 28 1.613 7.336 -4.895 1.00 0.00 H new ATOM 369 N PHE A 29 0.001 1.173 -1.315 1.00 0.00 N ATOM 370 CA PHE A 29 -1.224 0.683 -1.996 1.00 0.00 C ATOM 371 C PHE A 29 -2.333 1.723 -1.926 1.00 0.00 C ATOM 372 O PHE A 29 -3.379 1.580 -2.527 1.00 0.00 O ATOM 373 CB PHE A 29 -1.584 -0.605 -1.262 1.00 0.00 C ATOM 374 CG PHE A 29 -0.512 -1.616 -1.569 1.00 0.00 C ATOM 375 CD1 PHE A 29 -0.507 -2.277 -2.802 1.00 0.00 C ATOM 376 CD2 PHE A 29 0.499 -1.868 -0.636 1.00 0.00 C ATOM 377 CE1 PHE A 29 0.509 -3.188 -3.103 1.00 0.00 C ATOM 378 CE2 PHE A 29 1.513 -2.783 -0.933 1.00 0.00 C ATOM 379 CZ PHE A 29 1.520 -3.443 -2.168 1.00 0.00 C ATOM 0 H PHE A 29 -0.111 1.395 -0.326 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.073 0.501 -3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.649 -0.429 -0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.559 -0.970 -1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.289 -2.083 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.496 -1.355 0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.515 -3.695 -4.056 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.291 -2.981 -0.210 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.305 -4.148 -2.399 1.00 0.00 H new ATOM 389 N LEU A 30 -2.087 2.787 -1.234 1.00 0.00 N ATOM 390 CA LEU A 30 -3.093 3.878 -1.137 1.00 0.00 C ATOM 391 C LEU A 30 -4.437 3.325 -0.648 1.00 0.00 C ATOM 392 O LEU A 30 -5.181 2.720 -1.395 1.00 0.00 O ATOM 393 CB LEU A 30 -3.193 4.422 -2.561 1.00 0.00 C ATOM 394 CG LEU A 30 -2.789 5.898 -2.577 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.666 6.379 -4.025 1.00 0.00 C ATOM 396 CD2 LEU A 30 -3.855 6.724 -1.855 1.00 0.00 C ATOM 0 H LEU A 30 -1.221 2.955 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.814 4.654 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.545 3.850 -3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.211 4.309 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.830 6.018 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.378 7.430 -4.036 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.908 5.790 -4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.624 6.260 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.569 7.776 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.813 6.603 -2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.944 6.382 -0.824 1.00 0.00 H new ATOM 408 N ASN A 31 -4.752 3.529 0.605 1.00 0.00 N ATOM 409 CA ASN A 31 -6.045 3.013 1.151 1.00 0.00 C ATOM 410 C ASN A 31 -7.161 4.039 0.949 1.00 0.00 C ATOM 411 O ASN A 31 -7.976 4.261 1.822 1.00 0.00 O ATOM 412 CB ASN A 31 -5.778 2.801 2.644 1.00 0.00 C ATOM 413 CG ASN A 31 -6.814 1.842 3.232 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.942 1.801 2.792 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.475 1.069 4.228 1.00 0.00 N ATOM 0 H ASN A 31 -4.170 4.031 1.275 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.367 2.098 0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.775 2.399 2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.817 3.756 3.168 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.160 0.432 4.635 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.526 1.103 4.599 1.00 0.00 H new ATOM 422 N HIS A 32 -7.214 4.660 -0.195 1.00 0.00 N ATOM 423 CA HIS A 32 -8.285 5.666 -0.447 1.00 0.00 C ATOM 424 C HIS A 32 -9.655 5.032 -0.211 1.00 0.00 C ATOM 425 O HIS A 32 -10.614 5.699 0.123 1.00 0.00 O ATOM 426 CB HIS A 32 -8.120 6.068 -1.912 1.00 0.00 C ATOM 427 CG HIS A 32 -8.294 4.856 -2.788 1.00 0.00 C ATOM 428 ND1 HIS A 32 -9.504 4.551 -3.394 1.00 0.00 N ATOM 429 CD2 HIS A 32 -7.424 3.865 -3.167 1.00 0.00 C ATOM 430 CE1 HIS A 32 -9.328 3.418 -4.098 1.00 0.00 C ATOM 431 NE2 HIS A 32 -8.079 2.958 -3.994 1.00 0.00 N ATOM 0 H HIS A 32 -6.563 4.516 -0.967 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.212 6.528 0.216 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.854 6.829 -2.176 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.135 6.506 -2.071 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.368 5.087 -3.320 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.388 3.799 -2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.103 2.939 -4.677 1.00 0.00 H new ATOM 439 N ILE A 33 -9.754 3.741 -0.384 1.00 0.00 N ATOM 440 CA ILE A 33 -11.059 3.047 -0.174 1.00 0.00 C ATOM 441 C ILE A 33 -11.689 3.468 1.157 1.00 0.00 C ATOM 442 O ILE A 33 -12.835 3.866 1.216 1.00 0.00 O ATOM 443 CB ILE A 33 -10.728 1.544 -0.179 1.00 0.00 C ATOM 444 CG1 ILE A 33 -11.965 0.743 0.231 1.00 0.00 C ATOM 445 CG2 ILE A 33 -9.581 1.211 0.777 1.00 0.00 C ATOM 446 CD1 ILE A 33 -12.046 -0.537 -0.604 1.00 0.00 C ATOM 0 H ILE A 33 -8.983 3.134 -0.663 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.783 3.300 -0.949 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.419 1.279 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -11.916 0.495 1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -12.864 1.342 0.085 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.379 0.140 0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.687 1.759 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.859 1.496 1.792 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -12.928 -1.107 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -12.115 -0.278 -1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.153 -1.138 -0.436 1.00 0.00 H new ATOM 458 N ASP A 34 -10.953 3.366 2.219 1.00 0.00 N ATOM 459 CA ASP A 34 -11.514 3.742 3.549 1.00 0.00 C ATOM 460 C ASP A 34 -10.487 4.504 4.401 1.00 0.00 C ATOM 461 O ASP A 34 -10.837 5.399 5.145 1.00 0.00 O ATOM 462 CB ASP A 34 -11.877 2.408 4.206 1.00 0.00 C ATOM 463 CG ASP A 34 -12.377 2.656 5.632 1.00 0.00 C ATOM 464 OD1 ASP A 34 -13.453 3.210 5.773 1.00 0.00 O ATOM 465 OD2 ASP A 34 -11.673 2.287 6.558 1.00 0.00 O ATOM 0 H ASP A 34 -9.987 3.039 2.230 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.371 4.408 3.451 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.646 1.902 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.007 1.752 4.224 1.00 0.00 H new ATOM 470 N GLN A 35 -9.230 4.154 4.322 1.00 0.00 N ATOM 471 CA GLN A 35 -8.213 4.869 5.157 1.00 0.00 C ATOM 472 C GLN A 35 -7.221 5.643 4.276 1.00 0.00 C ATOM 473 O GLN A 35 -7.582 6.173 3.243 1.00 0.00 O ATOM 474 CB GLN A 35 -7.502 3.767 5.947 1.00 0.00 C ATOM 475 CG GLN A 35 -8.534 2.920 6.696 1.00 0.00 C ATOM 476 CD GLN A 35 -7.884 2.299 7.934 1.00 0.00 C ATOM 477 OE1 GLN A 35 -6.808 2.698 8.334 1.00 0.00 O ATOM 478 NE2 GLN A 35 -8.496 1.331 8.561 1.00 0.00 N ATOM 0 H GLN A 35 -8.864 3.413 3.724 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.673 5.608 5.813 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.923 3.138 5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.799 4.209 6.653 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.383 3.538 6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.920 2.137 6.043 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.399 0.996 8.225 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.071 0.909 9.387 1.00 0.00 H new ATOM 487 N THR A 36 -5.978 5.728 4.681 1.00 0.00 N ATOM 488 CA THR A 36 -4.978 6.483 3.870 1.00 0.00 C ATOM 489 C THR A 36 -3.862 5.550 3.388 1.00 0.00 C ATOM 490 O THR A 36 -3.839 4.375 3.695 1.00 0.00 O ATOM 491 CB THR A 36 -4.413 7.539 4.822 1.00 0.00 C ATOM 492 OG1 THR A 36 -3.772 6.896 5.913 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.548 8.422 5.344 1.00 0.00 C ATOM 0 H THR A 36 -5.615 5.308 5.536 1.00 0.00 H new ATOM 0 HA THR A 36 -5.425 6.927 2.980 1.00 0.00 H new ATOM 0 HB THR A 36 -3.692 8.158 4.289 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.408 7.571 6.523 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.142 9.173 6.022 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.039 8.917 4.506 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.273 7.806 5.877 1.00 0.00 H new ATOM 501 N THR A 37 -2.934 6.071 2.632 1.00 0.00 N ATOM 502 CA THR A 37 -1.818 5.226 2.118 1.00 0.00 C ATOM 503 C THR A 37 -1.177 4.416 3.249 1.00 0.00 C ATOM 504 O THR A 37 -1.129 4.840 4.386 1.00 0.00 O ATOM 505 CB THR A 37 -0.813 6.218 1.533 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.330 7.064 2.569 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.498 7.061 0.455 1.00 0.00 C ATOM 0 H THR A 37 -2.901 7.050 2.347 1.00 0.00 H new ATOM 0 HA THR A 37 -2.163 4.502 1.380 1.00 0.00 H new ATOM 0 HB THR A 37 0.022 5.676 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.114 7.945 2.198 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.782 7.769 0.037 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.868 6.409 -0.336 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.333 7.606 0.895 1.00 0.00 H new ATOM 515 N THR A 38 -0.682 3.250 2.934 1.00 0.00 N ATOM 516 CA THR A 38 -0.034 2.395 3.973 1.00 0.00 C ATOM 517 C THR A 38 1.162 1.658 3.368 1.00 0.00 C ATOM 518 O THR A 38 1.018 0.843 2.478 1.00 0.00 O ATOM 519 CB THR A 38 -1.114 1.399 4.422 1.00 0.00 C ATOM 520 OG1 THR A 38 -0.511 0.378 5.205 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.802 0.770 3.206 1.00 0.00 C ATOM 0 H THR A 38 -0.698 2.849 1.996 1.00 0.00 H new ATOM 0 HA THR A 38 0.339 2.981 4.813 1.00 0.00 H new ATOM 0 HB THR A 38 -1.862 1.929 5.012 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.177 -0.004 5.813 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.564 0.067 3.542 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.269 1.552 2.607 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.063 0.243 2.602 1.00 0.00 H new ATOM 529 N TRP A 39 2.347 1.940 3.841 1.00 0.00 N ATOM 530 CA TRP A 39 3.553 1.258 3.285 1.00 0.00 C ATOM 531 C TRP A 39 3.356 -0.261 3.286 1.00 0.00 C ATOM 532 O TRP A 39 3.102 -0.863 2.261 1.00 0.00 O ATOM 533 CB TRP A 39 4.699 1.645 4.221 1.00 0.00 C ATOM 534 CG TRP A 39 5.004 3.103 4.079 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.132 3.969 5.111 1.00 0.00 C ATOM 536 CD2 TRP A 39 5.225 3.880 2.864 1.00 0.00 C ATOM 537 NE1 TRP A 39 5.418 5.224 4.609 1.00 0.00 N ATOM 538 CE2 TRP A 39 5.485 5.222 3.230 1.00 0.00 C ATOM 539 CE3 TRP A 39 5.226 3.556 1.493 1.00 0.00 C ATOM 540 CZ2 TRP A 39 5.737 6.207 2.275 1.00 0.00 C ATOM 541 CZ3 TRP A 39 5.479 4.546 0.530 1.00 0.00 C ATOM 542 CH2 TRP A 39 5.735 5.867 0.920 1.00 0.00 C ATOM 0 H TRP A 39 2.532 2.611 4.586 1.00 0.00 H new ATOM 0 HA TRP A 39 3.749 1.553 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.429 1.420 5.253 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.585 1.055 3.988 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.028 3.720 6.157 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.562 6.052 5.187 1.00 0.00 H new ATOM 0 HE3 TRP A 39 5.031 2.541 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 5.932 7.224 2.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 5.476 4.287 -0.519 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.931 6.622 0.173 1.00 0.00 H new ATOM 553 N GLN A 40 3.473 -0.885 4.426 1.00 0.00 N ATOM 554 CA GLN A 40 3.296 -2.364 4.488 1.00 0.00 C ATOM 555 C GLN A 40 1.948 -2.713 5.128 1.00 0.00 C ATOM 556 O GLN A 40 1.469 -2.026 6.007 1.00 0.00 O ATOM 557 CB GLN A 40 4.450 -2.867 5.355 1.00 0.00 C ATOM 558 CG GLN A 40 4.339 -2.268 6.758 1.00 0.00 C ATOM 559 CD GLN A 40 5.285 -3.009 7.706 1.00 0.00 C ATOM 560 OE1 GLN A 40 5.083 -4.170 8.000 1.00 0.00 O ATOM 561 NE2 GLN A 40 6.316 -2.380 8.201 1.00 0.00 N ATOM 0 H GLN A 40 3.683 -0.435 5.317 1.00 0.00 H new ATOM 0 HA GLN A 40 3.302 -2.821 3.498 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.428 -3.955 5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.403 -2.590 4.905 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.589 -1.207 6.733 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.313 -2.345 7.118 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.485 -1.405 7.954 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.952 -2.863 8.835 1.00 0.00 H new ATOM 570 N ASP A 41 1.337 -3.783 4.693 1.00 0.00 N ATOM 571 CA ASP A 41 0.022 -4.190 5.272 1.00 0.00 C ATOM 572 C ASP A 41 -0.471 -5.480 4.603 1.00 0.00 C ATOM 573 O ASP A 41 -0.678 -6.476 5.268 1.00 0.00 O ATOM 574 CB ASP A 41 -0.937 -3.029 4.985 1.00 0.00 C ATOM 575 CG ASP A 41 -1.405 -2.415 6.306 1.00 0.00 C ATOM 576 OD1 ASP A 41 -2.387 -2.898 6.846 1.00 0.00 O ATOM 577 OD2 ASP A 41 -0.773 -1.473 6.753 1.00 0.00 O ATOM 0 H ASP A 41 1.693 -4.395 3.959 1.00 0.00 H new ATOM 0 HA ASP A 41 0.092 -4.390 6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.439 -2.274 4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.794 -3.384 4.413 1.00 0.00 H new ATOM 582 N PRO A 42 -0.643 -5.431 3.301 1.00 0.00 N ATOM 583 CA PRO A 42 -1.111 -6.626 2.559 1.00 0.00 C ATOM 584 C PRO A 42 0.009 -7.666 2.467 1.00 0.00 C ATOM 585 O PRO A 42 -0.233 -8.857 2.467 1.00 0.00 O ATOM 586 CB PRO A 42 -1.462 -6.082 1.178 1.00 0.00 C ATOM 587 CG PRO A 42 -0.633 -4.846 1.026 1.00 0.00 C ATOM 588 CD PRO A 42 -0.425 -4.280 2.407 1.00 0.00 C ATOM 0 HA PRO A 42 -1.953 -7.125 3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.234 -6.808 0.398 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.526 -5.856 1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.323 -5.079 0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.135 -4.122 0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.578 -3.869 2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.127 -3.473 2.617 1.00 0.00 H new ATOM 596 N ARG A 43 1.235 -7.224 2.391 1.00 0.00 N ATOM 597 CA ARG A 43 2.372 -8.185 2.300 1.00 0.00 C ATOM 598 C ARG A 43 3.704 -7.429 2.340 1.00 0.00 C ATOM 599 O ARG A 43 4.578 -7.733 3.127 1.00 0.00 O ATOM 600 CB ARG A 43 2.193 -8.887 0.954 1.00 0.00 C ATOM 601 CG ARG A 43 3.369 -9.838 0.718 1.00 0.00 C ATOM 602 CD ARG A 43 3.028 -10.798 -0.425 1.00 0.00 C ATOM 603 NE ARG A 43 4.167 -11.761 -0.467 1.00 0.00 N ATOM 604 CZ ARG A 43 5.335 -11.403 -0.948 1.00 0.00 C ATOM 605 NH1 ARG A 43 5.535 -10.191 -1.407 1.00 0.00 N ATOM 606 NH2 ARG A 43 6.313 -12.268 -0.971 1.00 0.00 N ATOM 0 H ARG A 43 1.499 -6.239 2.388 1.00 0.00 H new ATOM 0 HA ARG A 43 2.382 -8.893 3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.254 -9.441 0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.139 -8.151 0.152 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.267 -9.270 0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.584 -10.400 1.627 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.083 -11.310 -0.243 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.925 -10.266 -1.371 1.00 0.00 H new ATOM 0 HE ARG A 43 4.036 -12.710 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.777 -9.509 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.449 -9.930 -1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.166 -13.213 -0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.224 -11.998 -1.343 1.00 0.00 H new ATOM 620 N LYS A 44 3.865 -6.448 1.494 1.00 0.00 N ATOM 621 CA LYS A 44 5.142 -5.676 1.484 1.00 0.00 C ATOM 622 C LYS A 44 4.887 -4.229 1.912 1.00 0.00 C ATOM 623 O LYS A 44 3.890 -3.637 1.549 1.00 0.00 O ATOM 624 CB LYS A 44 5.624 -5.729 0.034 1.00 0.00 C ATOM 625 CG LYS A 44 6.988 -6.422 -0.025 1.00 0.00 C ATOM 626 CD LYS A 44 8.065 -5.471 0.501 1.00 0.00 C ATOM 627 CE LYS A 44 9.444 -6.107 0.313 1.00 0.00 C ATOM 628 NZ LYS A 44 10.412 -5.005 0.572 1.00 0.00 N ATOM 0 H LYS A 44 3.170 -6.148 0.811 1.00 0.00 H new ATOM 0 HA LYS A 44 5.879 -6.086 2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.903 -6.268 -0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.699 -4.721 -0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.971 -7.334 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.215 -6.715 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.016 -4.520 -0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.892 -5.257 1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.595 -6.936 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.561 -6.507 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.382 -5.362 0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.249 -4.233 -0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.282 -4.649 1.540 1.00 0.00 H new HETATM 642 N NH2 A 45 5.757 -3.626 2.676 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 9.671 12.209 11.937 1.00 0.00 N ATOM 647 CA GLY B 45 10.004 12.991 10.713 1.00 0.00 C ATOM 648 C GLY B 45 9.820 12.108 9.477 1.00 0.00 C ATOM 649 O GLY B 45 10.729 11.425 9.049 1.00 0.00 O ATOM 0 HA2 GLY B 45 9.362 13.869 10.644 1.00 0.00 H new ATOM 0 HA3 GLY B 45 11.032 13.350 10.767 1.00 0.00 H new ATOM 653 N THR B 46 8.649 12.116 8.899 1.00 0.00 N ATOM 654 CA THR B 46 8.409 11.275 7.691 1.00 0.00 C ATOM 655 C THR B 46 7.010 11.552 7.124 1.00 0.00 C ATOM 656 O THR B 46 6.043 10.956 7.553 1.00 0.00 O ATOM 657 CB THR B 46 8.511 9.831 8.186 1.00 0.00 C ATOM 658 OG1 THR B 46 8.204 8.945 7.118 1.00 0.00 O ATOM 659 CG2 THR B 46 7.525 9.611 9.334 1.00 0.00 C ATOM 0 H THR B 46 7.849 12.668 9.210 1.00 0.00 H new ATOM 0 HA THR B 46 9.123 11.483 6.894 1.00 0.00 H new ATOM 0 HB THR B 46 9.524 9.638 8.540 1.00 0.00 H new ATOM 0 HG1 THR B 46 8.270 8.019 7.432 1.00 0.00 H new ATOM 0 HG21 THR B 46 7.599 8.582 9.685 1.00 0.00 H new ATOM 0 HG22 THR B 46 7.761 10.291 10.152 1.00 0.00 H new ATOM 0 HG23 THR B 46 6.511 9.803 8.984 1.00 0.00 H new ATOM 667 N PRO B 47 6.946 12.453 6.171 1.00 0.00 N ATOM 668 CA PRO B 47 5.645 12.802 5.547 1.00 0.00 C ATOM 669 C PRO B 47 5.165 11.658 4.641 1.00 0.00 C ATOM 670 O PRO B 47 5.757 11.402 3.610 1.00 0.00 O ATOM 671 CB PRO B 47 5.965 14.046 4.723 1.00 0.00 C ATOM 672 CG PRO B 47 7.430 13.955 4.437 1.00 0.00 C ATOM 673 CD PRO B 47 8.059 13.221 5.592 1.00 0.00 C ATOM 0 HA PRO B 47 4.851 12.971 6.275 1.00 0.00 H new ATOM 0 HB2 PRO B 47 5.384 14.069 3.801 1.00 0.00 H new ATOM 0 HB3 PRO B 47 5.726 14.956 5.273 1.00 0.00 H new ATOM 0 HG2 PRO B 47 7.608 13.426 3.501 1.00 0.00 H new ATOM 0 HG3 PRO B 47 7.864 14.949 4.329 1.00 0.00 H new ATOM 0 HD2 PRO B 47 8.865 12.567 5.259 1.00 0.00 H new ATOM 0 HD3 PRO B 47 8.488 13.911 6.318 1.00 0.00 H new ATOM 681 N PRO B 48 4.105 10.999 5.050 1.00 0.00 N ATOM 682 CA PRO B 48 3.561 9.876 4.247 1.00 0.00 C ATOM 683 C PRO B 48 2.884 10.403 2.975 1.00 0.00 C ATOM 684 O PRO B 48 2.590 11.577 2.876 1.00 0.00 O ATOM 685 CB PRO B 48 2.540 9.228 5.178 1.00 0.00 C ATOM 686 CG PRO B 48 2.135 10.316 6.120 1.00 0.00 C ATOM 687 CD PRO B 48 3.321 11.230 6.274 1.00 0.00 C ATOM 0 HA PRO B 48 4.329 9.178 3.914 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.683 8.848 4.622 1.00 0.00 H new ATOM 0 HB3 PRO B 48 2.973 8.383 5.713 1.00 0.00 H new ATOM 0 HG2 PRO B 48 1.275 10.862 5.731 1.00 0.00 H new ATOM 0 HG3 PRO B 48 1.840 9.901 7.084 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.014 12.272 6.361 1.00 0.00 H new ATOM 0 HD3 PRO B 48 3.896 10.991 7.168 1.00 0.00 H new ATOM 695 N PRO B 49 2.656 9.514 2.037 1.00 0.00 N ATOM 696 CA PRO B 49 2.006 9.906 0.762 1.00 0.00 C ATOM 697 C PRO B 49 0.511 10.183 0.987 1.00 0.00 C ATOM 698 O PRO B 49 -0.243 9.274 1.269 1.00 0.00 O ATOM 699 CB PRO B 49 2.205 8.683 -0.133 1.00 0.00 C ATOM 700 CG PRO B 49 2.367 7.533 0.808 1.00 0.00 C ATOM 701 CD PRO B 49 2.976 8.078 2.073 1.00 0.00 C ATOM 0 HA PRO B 49 2.422 10.816 0.330 1.00 0.00 H new ATOM 0 HB2 PRO B 49 1.350 8.535 -0.793 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.083 8.799 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.404 7.066 1.014 1.00 0.00 H new ATOM 0 HG3 PRO B 49 3.007 6.766 0.372 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.555 7.598 2.957 1.00 0.00 H new ATOM 0 HD3 PRO B 49 4.053 7.910 2.101 1.00 0.00 H new ATOM 709 N PRO B 50 0.126 11.432 0.860 1.00 0.00 N ATOM 710 CA PRO B 50 -1.297 11.805 1.060 1.00 0.00 C ATOM 711 C PRO B 50 -2.140 11.352 -0.136 1.00 0.00 C ATOM 712 O PRO B 50 -1.648 10.721 -1.052 1.00 0.00 O ATOM 713 CB PRO B 50 -1.262 13.327 1.152 1.00 0.00 C ATOM 714 CG PRO B 50 -0.028 13.734 0.413 1.00 0.00 C ATOM 715 CD PRO B 50 0.958 12.599 0.528 1.00 0.00 C ATOM 0 HA PRO B 50 -1.741 11.341 1.941 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -2.153 13.769 0.706 1.00 0.00 H new ATOM 0 HB3 PRO B 50 -1.227 13.658 2.190 1.00 0.00 H new ATOM 0 HG2 PRO B 50 -0.257 13.940 -0.633 1.00 0.00 H new ATOM 0 HG3 PRO B 50 0.388 14.649 0.835 1.00 0.00 H new ATOM 0 HD2 PRO B 50 1.502 12.448 -0.404 1.00 0.00 H new ATOM 0 HD3 PRO B 50 1.700 12.793 1.303 1.00 0.00 H new ATOM 723 N TYR B 51 -3.405 11.674 -0.138 1.00 0.00 N ATOM 724 CA TYR B 51 -4.276 11.265 -1.278 1.00 0.00 C ATOM 725 C TYR B 51 -3.837 11.981 -2.558 1.00 0.00 C ATOM 726 O TYR B 51 -2.753 12.523 -2.636 1.00 0.00 O ATOM 727 CB TYR B 51 -5.686 11.704 -0.875 1.00 0.00 C ATOM 728 CG TYR B 51 -6.163 10.874 0.292 1.00 0.00 C ATOM 729 CD1 TYR B 51 -6.286 9.486 0.160 1.00 0.00 C ATOM 730 CD2 TYR B 51 -6.487 11.494 1.506 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.733 8.716 1.243 1.00 0.00 C ATOM 732 CE2 TYR B 51 -6.933 10.724 2.586 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.057 9.338 2.455 1.00 0.00 C ATOM 734 OH TYR B 51 -7.498 8.581 3.521 1.00 0.00 O ATOM 0 H TYR B 51 -3.873 12.202 0.599 1.00 0.00 H new ATOM 0 HA TYR B 51 -4.223 10.195 -1.477 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -5.686 12.760 -0.606 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -6.368 11.590 -1.718 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -6.037 9.008 -0.776 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -6.393 12.565 1.608 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.827 7.645 1.143 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.182 11.201 3.522 1.00 0.00 H new ATOM 0 HH TYR B 51 -7.832 7.720 3.194 1.00 0.00 H new ATOM 744 N THR B 52 -4.672 11.987 -3.562 1.00 0.00 N ATOM 745 CA THR B 52 -4.304 12.670 -4.838 1.00 0.00 C ATOM 746 C THR B 52 -2.963 12.143 -5.356 1.00 0.00 C ATOM 747 O THR B 52 -1.909 12.553 -4.910 1.00 0.00 O ATOM 748 CB THR B 52 -4.194 14.153 -4.477 1.00 0.00 C ATOM 749 OG1 THR B 52 -5.329 14.539 -3.715 1.00 0.00 O ATOM 750 CG2 THR B 52 -4.127 14.987 -5.757 1.00 0.00 C ATOM 0 H THR B 52 -5.593 11.549 -3.555 1.00 0.00 H new ATOM 0 HA THR B 52 -5.038 12.495 -5.625 1.00 0.00 H new ATOM 0 HB THR B 52 -3.290 14.319 -3.891 1.00 0.00 H new ATOM 0 HG1 THR B 52 -5.259 15.488 -3.482 1.00 0.00 H new ATOM 0 HG21 THR B 52 -4.049 16.043 -5.499 1.00 0.00 H new ATOM 0 HG22 THR B 52 -3.255 14.690 -6.340 1.00 0.00 H new ATOM 0 HG23 THR B 52 -5.030 14.823 -6.346 1.00 0.00 H new ATOM 758 N VAL B 53 -2.994 11.238 -6.296 1.00 0.00 N ATOM 759 CA VAL B 53 -1.722 10.687 -6.843 1.00 0.00 C ATOM 760 C VAL B 53 -1.162 11.620 -7.921 1.00 0.00 C ATOM 761 O VAL B 53 -1.639 11.652 -9.037 1.00 0.00 O ATOM 762 CB VAL B 53 -2.103 9.336 -7.448 1.00 0.00 C ATOM 763 CG1 VAL B 53 -0.879 8.716 -8.126 1.00 0.00 C ATOM 764 CG2 VAL B 53 -2.599 8.404 -6.341 1.00 0.00 C ATOM 0 H VAL B 53 -3.845 10.857 -6.709 1.00 0.00 H new ATOM 0 HA VAL B 53 -0.952 10.588 -6.078 1.00 0.00 H new ATOM 0 HB VAL B 53 -2.893 9.478 -8.185 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -1.151 7.753 -8.557 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -0.525 9.380 -8.915 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -0.088 8.573 -7.389 1.00 0.00 H new ATOM 0 HG21 VAL B 53 -2.871 7.440 -6.771 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -1.809 8.262 -5.604 1.00 0.00 H new ATOM 0 HG23 VAL B 53 -3.471 8.845 -5.858 1.00 0.00 H new ATOM 774 N GLY B 54 -0.150 12.378 -7.595 1.00 0.00 N ATOM 775 CA GLY B 54 0.439 13.307 -8.601 1.00 0.00 C ATOM 776 C GLY B 54 1.731 12.703 -9.158 1.00 0.00 C ATOM 777 O GLY B 54 2.360 11.940 -8.443 1.00 0.00 O ATOM 778 OXT GLY B 54 2.069 13.016 -10.287 1.00 0.00 O ATOM 0 H GLY B 54 0.294 12.394 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -0.271 13.483 -9.409 1.00 0.00 H new ATOM 0 HA3 GLY B 54 0.645 14.274 -8.142 1.00 0.00 H new TER 782 GLY B 54