USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 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 ASP N :NH3+ 150:sc= 1.25 (180deg=0.585) USER MOD Single : A 2 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0418) USER MOD Single : A 6 SER OG : rot 144:sc= 1.13 USER MOD Single : A 13 ASN : amide:sc= -0.369 X(o=-0.37,f=-0.29) USER MOD Single : A 14 TYR OH : rot 22:sc= 2.05 USER MOD Single : A 15 THR OG1 : rot -66:sc= 0.405 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.27 F(o=-4!,f=-1.3) USER MOD Single : A 27 TYR OH : rot 140:sc= -0.802 USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= -0.0363 (180deg=-0.465) USER MOD Single : A 31 HIS : no HE2:sc= 0.574 K(o=0.57,f=-3.7!) USER MOD Single : A 39 ASN : amide:sc= -1.05 X(o=-1,f=-0.63) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.547 0.576 -0.291 1.00 0.00 N ATOM 2 CA ASP A 1 2.131 0.517 -1.651 1.00 0.00 C ATOM 3 C ASP A 1 2.682 -0.908 -1.843 1.00 0.00 C ATOM 4 O ASP A 1 2.911 -1.612 -0.876 1.00 0.00 O ATOM 5 CB ASP A 1 3.311 1.518 -1.765 1.00 0.00 C ATOM 6 CG ASP A 1 2.964 2.959 -1.377 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.150 3.079 -0.479 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.552 3.830 -1.993 1.00 0.00 O ATOM 0 H1 ASP A 1 1.628 1.544 0.080 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.544 0.303 -0.332 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.058 -0.078 0.335 1.00 0.00 H new ATOM 0 HA ASP A 1 1.379 0.767 -2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.127 1.171 -1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.679 1.510 -2.791 1.00 0.00 H new ATOM 15 N LYS A 2 2.895 -1.276 -3.081 1.00 0.00 N ATOM 16 CA LYS A 2 3.430 -2.622 -3.382 1.00 0.00 C ATOM 17 C LYS A 2 4.878 -2.427 -3.858 1.00 0.00 C ATOM 18 O LYS A 2 5.158 -1.887 -4.911 1.00 0.00 O ATOM 19 CB LYS A 2 2.540 -3.268 -4.451 1.00 0.00 C ATOM 20 CG LYS A 2 1.845 -4.545 -3.843 1.00 0.00 C ATOM 21 CD LYS A 2 2.892 -5.701 -3.685 1.00 0.00 C ATOM 22 CE LYS A 2 2.788 -6.442 -2.333 1.00 0.00 C ATOM 23 NZ LYS A 2 1.396 -6.940 -2.073 1.00 0.00 N ATOM 0 H LYS A 2 2.717 -0.691 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 2 3.430 -3.285 -2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.787 -2.557 -4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.137 -3.543 -5.321 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.408 -4.304 -2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.029 -4.868 -4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.756 -6.418 -4.495 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.896 -5.289 -3.789 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.482 -7.283 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.090 -5.772 -1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.402 -7.572 -1.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.768 -6.133 -1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.053 -7.461 -2.905 1.00 0.00 H new ATOM 37 N LEU A 3 5.760 -2.881 -3.007 1.00 0.00 N ATOM 38 CA LEU A 3 7.216 -2.781 -3.289 1.00 0.00 C ATOM 39 C LEU A 3 7.538 -3.593 -4.540 1.00 0.00 C ATOM 40 O LEU A 3 6.752 -4.427 -4.959 1.00 0.00 O ATOM 41 CB LEU A 3 7.975 -3.308 -2.019 1.00 0.00 C ATOM 42 CG LEU A 3 9.527 -3.068 -2.072 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.040 -2.896 -0.662 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.255 -4.274 -2.615 1.00 0.00 C ATOM 0 H LEU A 3 5.527 -3.322 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 3 7.529 -1.755 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.570 -2.818 -1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.784 -4.375 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 3 9.699 -2.197 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.117 -2.729 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.549 -2.040 -0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.825 -3.795 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.326 -4.073 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.061 -5.135 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.904 -4.486 -3.625 1.00 0.00 H new ATOM 56 N ILE A 4 8.681 -3.295 -5.092 1.00 0.00 N ATOM 57 CA ILE A 4 9.145 -4.014 -6.309 1.00 0.00 C ATOM 58 C ILE A 4 10.610 -4.411 -6.139 1.00 0.00 C ATOM 59 O ILE A 4 10.993 -5.517 -6.475 1.00 0.00 O ATOM 60 CB ILE A 4 8.994 -3.121 -7.574 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.642 -1.722 -7.395 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.520 -2.934 -7.842 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.824 -1.108 -8.761 1.00 0.00 C ATOM 0 H ILE A 4 9.319 -2.577 -4.748 1.00 0.00 H new ATOM 0 HA ILE A 4 8.530 -4.905 -6.439 1.00 0.00 H new ATOM 0 HB ILE A 4 9.502 -3.618 -8.401 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.010 -1.087 -6.774 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.602 -1.810 -6.887 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.387 -2.310 -8.726 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.055 -3.905 -8.010 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.052 -2.451 -6.984 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.279 -0.123 -8.659 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.471 -1.746 -9.363 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.854 -1.011 -9.249 1.00 0.00 H new ATOM 75 N GLY A 5 11.381 -3.488 -5.619 1.00 0.00 N ATOM 76 CA GLY A 5 12.826 -3.754 -5.410 1.00 0.00 C ATOM 77 C GLY A 5 13.508 -2.533 -4.799 1.00 0.00 C ATOM 78 O GLY A 5 12.897 -1.780 -4.056 1.00 0.00 O ATOM 0 H GLY A 5 11.065 -2.562 -5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.953 -4.616 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.297 -4.005 -6.360 1.00 0.00 H new ATOM 82 N SER A 6 14.759 -2.372 -5.140 1.00 0.00 N ATOM 83 CA SER A 6 15.547 -1.251 -4.630 1.00 0.00 C ATOM 84 C SER A 6 15.611 -0.134 -5.677 1.00 0.00 C ATOM 85 O SER A 6 15.207 -0.314 -6.807 1.00 0.00 O ATOM 86 CB SER A 6 16.899 -1.817 -4.334 1.00 0.00 C ATOM 87 OG SER A 6 16.701 -3.078 -3.702 1.00 0.00 O ATOM 0 H SER A 6 15.266 -2.996 -5.768 1.00 0.00 H new ATOM 0 HA SER A 6 15.111 -0.805 -3.736 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.476 -1.933 -5.251 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.463 -1.146 -3.686 1.00 0.00 H new ATOM 0 HG SER A 6 17.395 -3.704 -3.996 1.00 0.00 H new ATOM 93 N CYS A 7 16.119 0.997 -5.255 1.00 0.00 N ATOM 94 CA CYS A 7 16.255 2.184 -6.154 1.00 0.00 C ATOM 95 C CYS A 7 17.640 2.795 -5.907 1.00 0.00 C ATOM 96 O CYS A 7 17.770 3.982 -5.666 1.00 0.00 O ATOM 97 CB CYS A 7 15.124 3.224 -5.821 1.00 0.00 C ATOM 98 SG CYS A 7 15.302 4.883 -6.529 1.00 0.00 S ATOM 0 H CYS A 7 16.453 1.150 -4.303 1.00 0.00 H new ATOM 0 HA CYS A 7 16.155 1.898 -7.201 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.173 2.811 -6.159 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.062 3.322 -4.737 1.00 0.00 H new ATOM 103 N VAL A 8 18.643 1.953 -5.973 1.00 0.00 N ATOM 104 CA VAL A 8 20.042 2.413 -5.747 1.00 0.00 C ATOM 105 C VAL A 8 20.922 1.878 -6.866 1.00 0.00 C ATOM 106 O VAL A 8 20.908 0.687 -7.123 1.00 0.00 O ATOM 107 CB VAL A 8 20.578 1.861 -4.404 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.901 2.481 -4.018 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.568 2.075 -3.309 1.00 0.00 C ATOM 0 H VAL A 8 18.547 0.958 -6.176 1.00 0.00 H new ATOM 0 HA VAL A 8 20.057 3.503 -5.726 1.00 0.00 H new ATOM 0 HB VAL A 8 20.745 0.792 -4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.236 2.062 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.641 2.269 -4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.781 3.560 -3.916 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.960 1.682 -2.371 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.369 3.141 -3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.643 1.557 -3.561 1.00 0.00 H new ATOM 119 N TRP A 9 21.669 2.761 -7.471 1.00 0.00 N ATOM 120 CA TRP A 9 22.575 2.367 -8.580 1.00 0.00 C ATOM 121 C TRP A 9 23.807 1.737 -7.941 1.00 0.00 C ATOM 122 O TRP A 9 24.913 2.216 -8.096 1.00 0.00 O ATOM 123 CB TRP A 9 22.956 3.629 -9.405 1.00 0.00 C ATOM 124 CG TRP A 9 21.964 3.751 -10.564 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.287 3.581 -11.873 1.00 0.00 C ATOM 126 CD2 TRP A 9 20.646 4.013 -10.458 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.132 3.750 -12.485 1.00 0.00 N ATOM 128 CE2 TRP A 9 20.077 4.014 -11.725 1.00 0.00 C ATOM 129 CE3 TRP A 9 19.853 4.258 -9.338 1.00 0.00 C ATOM 130 CZ2 TRP A 9 18.715 4.255 -11.870 1.00 0.00 C ATOM 131 CZ3 TRP A 9 18.493 4.500 -9.477 1.00 0.00 C ATOM 132 CH2 TRP A 9 17.923 4.498 -10.748 1.00 0.00 C ATOM 0 H TRP A 9 21.688 3.754 -7.238 1.00 0.00 H new ATOM 0 HA TRP A 9 22.101 1.658 -9.259 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.921 4.520 -8.778 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.975 3.545 -9.782 1.00 0.00 H new ATOM 0 HD1 TRP A 9 23.252 3.362 -12.305 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.053 3.681 -13.500 1.00 0.00 H new ATOM 0 HE3 TRP A 9 20.300 4.260 -8.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 18.270 4.254 -12.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 17.882 4.688 -8.607 1.00 0.00 H new ATOM 0 HH2 TRP A 9 16.866 4.685 -10.865 1.00 0.00 H new ATOM 143 N GLY A 10 23.559 0.662 -7.239 1.00 0.00 N ATOM 144 CA GLY A 10 24.647 -0.068 -6.550 1.00 0.00 C ATOM 145 C GLY A 10 24.119 -0.809 -5.323 1.00 0.00 C ATOM 146 O GLY A 10 24.493 -0.504 -4.206 1.00 0.00 O ATOM 0 H GLY A 10 22.630 0.258 -7.116 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.106 -0.778 -7.238 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.426 0.633 -6.249 1.00 0.00 H new ATOM 150 N ALA A 11 23.257 -1.761 -5.581 1.00 0.00 N ATOM 151 CA ALA A 11 22.655 -2.572 -4.491 1.00 0.00 C ATOM 152 C ALA A 11 21.966 -3.797 -5.098 1.00 0.00 C ATOM 153 O ALA A 11 21.950 -3.977 -6.304 1.00 0.00 O ATOM 154 CB ALA A 11 21.643 -1.728 -3.752 1.00 0.00 C ATOM 0 H ALA A 11 22.943 -2.011 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 11 23.429 -2.901 -3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.196 -2.315 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.138 -0.854 -3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.864 -1.405 -4.443 1.00 0.00 H new ATOM 160 N VAL A 12 21.397 -4.581 -4.219 1.00 0.00 N ATOM 161 CA VAL A 12 20.690 -5.818 -4.646 1.00 0.00 C ATOM 162 C VAL A 12 19.293 -5.416 -5.108 1.00 0.00 C ATOM 163 O VAL A 12 18.840 -4.311 -4.867 1.00 0.00 O ATOM 164 CB VAL A 12 20.590 -6.809 -3.446 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.346 -8.230 -3.898 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.825 -6.762 -2.576 1.00 0.00 C ATOM 0 H VAL A 12 21.394 -4.412 -3.213 1.00 0.00 H new ATOM 0 HA VAL A 12 21.231 -6.311 -5.454 1.00 0.00 H new ATOM 0 HB VAL A 12 19.732 -6.483 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.284 -8.883 -3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.411 -8.279 -4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.167 -8.555 -4.537 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.716 -7.466 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.699 -7.031 -3.170 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.952 -5.755 -2.179 1.00 0.00 H new ATOM 176 N ASN A 13 18.640 -6.348 -5.752 1.00 0.00 N ATOM 177 CA ASN A 13 17.264 -6.132 -6.288 1.00 0.00 C ATOM 178 C ASN A 13 17.210 -4.735 -6.941 1.00 0.00 C ATOM 179 O ASN A 13 16.180 -4.092 -6.971 1.00 0.00 O ATOM 180 CB ASN A 13 16.250 -6.228 -5.126 1.00 0.00 C ATOM 181 CG ASN A 13 16.799 -7.086 -3.982 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.884 -8.294 -4.042 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.197 -6.461 -2.914 1.00 0.00 N ATOM 0 H ASN A 13 19.016 -7.278 -5.934 1.00 0.00 H new ATOM 0 HA ASN A 13 17.014 -6.888 -7.033 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.020 -5.229 -4.757 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.316 -6.656 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.580 -6.987 -2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 13 17.126 -5.445 -2.862 1.00 0.00 H new ATOM 190 N TYR A 14 18.354 -4.329 -7.435 1.00 0.00 N ATOM 191 CA TYR A 14 18.496 -3.014 -8.104 1.00 0.00 C ATOM 192 C TYR A 14 17.518 -2.939 -9.272 1.00 0.00 C ATOM 193 O TYR A 14 17.407 -3.878 -10.038 1.00 0.00 O ATOM 194 CB TYR A 14 19.977 -2.912 -8.541 1.00 0.00 C ATOM 195 CG TYR A 14 20.262 -1.833 -9.595 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.846 -0.528 -9.442 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.970 -2.178 -10.730 1.00 0.00 C ATOM 198 CE1 TYR A 14 20.136 0.416 -10.403 1.00 0.00 C ATOM 199 CE2 TYR A 14 21.260 -1.235 -11.688 1.00 0.00 C ATOM 200 CZ TYR A 14 20.848 0.068 -11.532 1.00 0.00 C ATOM 201 OH TYR A 14 21.162 1.002 -12.495 1.00 0.00 O ATOM 0 H TYR A 14 19.214 -4.875 -7.397 1.00 0.00 H new ATOM 0 HA TYR A 14 18.256 -2.173 -7.454 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.588 -2.712 -7.661 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.293 -3.878 -8.935 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.288 -0.243 -8.562 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.299 -3.198 -10.866 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.804 1.435 -10.271 1.00 0.00 H new ATOM 0 HE2 TYR A 14 21.815 -1.520 -12.569 1.00 0.00 H new ATOM 0 HH TYR A 14 21.138 1.899 -12.101 1.00 0.00 H new ATOM 211 N THR A 15 16.856 -1.819 -9.359 1.00 0.00 N ATOM 212 CA THR A 15 15.864 -1.596 -10.439 1.00 0.00 C ATOM 213 C THR A 15 16.310 -0.423 -11.324 1.00 0.00 C ATOM 214 O THR A 15 17.330 0.197 -11.085 1.00 0.00 O ATOM 215 CB THR A 15 14.491 -1.396 -9.671 1.00 0.00 C ATOM 216 OG1 THR A 15 13.713 -2.545 -9.976 1.00 0.00 O ATOM 217 CG2 THR A 15 13.637 -0.216 -10.061 1.00 0.00 C ATOM 0 H THR A 15 16.965 -1.037 -8.714 1.00 0.00 H new ATOM 0 HA THR A 15 15.760 -2.419 -11.146 1.00 0.00 H new ATOM 0 HB THR A 15 14.761 -1.230 -8.628 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.497 -2.550 -10.932 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.731 -0.206 -9.454 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.194 0.706 -9.897 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.367 -0.294 -11.114 1.00 0.00 H new ATOM 225 N SER A 16 15.520 -0.175 -12.337 1.00 0.00 N ATOM 226 CA SER A 16 15.829 0.936 -13.286 1.00 0.00 C ATOM 227 C SER A 16 14.532 1.626 -13.703 1.00 0.00 C ATOM 228 O SER A 16 14.415 2.838 -13.665 1.00 0.00 O ATOM 229 CB SER A 16 16.551 0.343 -14.525 1.00 0.00 C ATOM 230 OG SER A 16 17.105 1.460 -15.216 1.00 0.00 O ATOM 0 H SER A 16 14.670 -0.697 -12.548 1.00 0.00 H new ATOM 0 HA SER A 16 16.475 1.673 -12.809 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.330 -0.359 -14.226 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.855 -0.205 -15.160 1.00 0.00 H new ATOM 0 HG SER A 16 17.580 1.148 -16.015 1.00 0.00 H new ATOM 236 N ASP A 17 13.588 0.814 -14.091 1.00 0.00 N ATOM 237 CA ASP A 17 12.275 1.333 -14.528 1.00 0.00 C ATOM 238 C ASP A 17 11.216 0.940 -13.517 1.00 0.00 C ATOM 239 O ASP A 17 10.404 0.077 -13.759 1.00 0.00 O ATOM 240 CB ASP A 17 11.996 0.762 -15.951 1.00 0.00 C ATOM 241 CG ASP A 17 12.228 -0.751 -15.996 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.404 -1.067 -16.016 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.253 -1.479 -16.006 1.00 0.00 O ATOM 0 H ASP A 17 13.679 -0.202 -14.122 1.00 0.00 H new ATOM 0 HA ASP A 17 12.263 2.422 -14.583 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.969 0.984 -16.240 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.644 1.254 -16.676 1.00 0.00 H new ATOM 248 N CYS A 18 11.279 1.598 -12.383 1.00 0.00 N ATOM 249 CA CYS A 18 10.303 1.338 -11.282 1.00 0.00 C ATOM 250 C CYS A 18 8.922 1.157 -11.931 1.00 0.00 C ATOM 251 O CYS A 18 8.161 0.284 -11.565 1.00 0.00 O ATOM 252 CB CYS A 18 10.342 2.546 -10.301 1.00 0.00 C ATOM 253 SG CYS A 18 9.756 2.378 -8.591 1.00 0.00 S ATOM 0 H CYS A 18 11.975 2.313 -12.173 1.00 0.00 H new ATOM 0 HA CYS A 18 10.541 0.440 -10.711 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.377 2.885 -10.252 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.765 3.349 -10.759 1.00 0.00 H new ATOM 258 N ASN A 19 8.641 1.997 -12.898 1.00 0.00 N ATOM 259 CA ASN A 19 7.340 1.918 -13.608 1.00 0.00 C ATOM 260 C ASN A 19 7.222 0.561 -14.293 1.00 0.00 C ATOM 261 O ASN A 19 6.228 -0.119 -14.139 1.00 0.00 O ATOM 262 CB ASN A 19 7.249 2.999 -14.669 1.00 0.00 C ATOM 263 CG ASN A 19 5.861 3.003 -15.332 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.960 2.095 -15.100 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.557 3.871 -16.113 1.00 0.00 N flip ATOM 0 H ASN A 19 9.265 2.736 -13.223 1.00 0.00 H new ATOM 0 HA ASN A 19 6.539 2.053 -12.882 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.444 3.973 -14.219 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.017 2.837 -15.425 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.222 4.612 -16.336 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.635 3.864 -16.550 1.00 0.00 H new ATOM 272 N GLY A 20 8.237 0.206 -15.030 1.00 0.00 N ATOM 273 CA GLY A 20 8.231 -1.097 -15.755 1.00 0.00 C ATOM 274 C GLY A 20 8.148 -2.234 -14.749 1.00 0.00 C ATOM 275 O GLY A 20 7.239 -3.035 -14.807 1.00 0.00 O ATOM 0 H GLY A 20 9.078 0.767 -15.163 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.385 -1.141 -16.440 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.134 -1.195 -16.357 1.00 0.00 H new ATOM 279 N GLU A 21 9.088 -2.277 -13.853 1.00 0.00 N ATOM 280 CA GLU A 21 9.135 -3.321 -12.797 1.00 0.00 C ATOM 281 C GLU A 21 7.774 -3.408 -12.110 1.00 0.00 C ATOM 282 O GLU A 21 7.355 -4.466 -11.690 1.00 0.00 O ATOM 283 CB GLU A 21 10.150 -2.966 -11.702 1.00 0.00 C ATOM 284 CG GLU A 21 11.341 -3.904 -11.705 1.00 0.00 C ATOM 285 CD GLU A 21 12.358 -3.475 -12.783 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.939 -2.402 -12.638 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.477 -4.283 -13.684 1.00 0.00 O ATOM 0 H GLU A 21 9.855 -1.606 -13.808 1.00 0.00 H new ATOM 0 HA GLU A 21 9.414 -4.257 -13.280 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.495 -1.942 -11.846 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.661 -3.004 -10.729 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.817 -3.901 -10.725 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.008 -4.924 -11.895 1.00 0.00 H new ATOM 294 N CYS A 22 7.116 -2.283 -12.004 1.00 0.00 N ATOM 295 CA CYS A 22 5.790 -2.234 -11.348 1.00 0.00 C ATOM 296 C CYS A 22 4.766 -2.797 -12.299 1.00 0.00 C ATOM 297 O CYS A 22 3.920 -3.555 -11.867 1.00 0.00 O ATOM 298 CB CYS A 22 5.403 -0.779 -10.974 1.00 0.00 C ATOM 299 SG CYS A 22 5.933 -0.208 -9.336 1.00 0.00 S ATOM 0 H CYS A 22 7.453 -1.385 -12.352 1.00 0.00 H new ATOM 0 HA CYS A 22 5.827 -2.820 -10.429 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.824 -0.109 -11.724 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.319 -0.686 -11.036 1.00 0.00 H new ATOM 304 N LEU A 23 4.861 -2.416 -13.544 1.00 0.00 N ATOM 305 CA LEU A 23 3.928 -2.901 -14.572 1.00 0.00 C ATOM 306 C LEU A 23 4.108 -4.409 -14.708 1.00 0.00 C ATOM 307 O LEU A 23 3.173 -5.119 -15.024 1.00 0.00 O ATOM 308 CB LEU A 23 4.265 -2.188 -15.861 1.00 0.00 C ATOM 309 CG LEU A 23 3.707 -0.734 -15.895 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.279 -0.042 -17.108 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.201 -0.724 -16.015 1.00 0.00 C ATOM 0 H LEU A 23 5.571 -1.770 -13.890 1.00 0.00 H new ATOM 0 HA LEU A 23 2.888 -2.701 -14.313 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.347 -2.163 -15.987 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.859 -2.750 -16.702 1.00 0.00 H new ATOM 0 HG LEU A 23 3.986 -0.231 -14.969 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.903 0.980 -17.155 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.367 -0.026 -17.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.981 -0.580 -18.008 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.845 0.306 -16.036 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.906 -1.229 -16.935 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.764 -1.242 -15.161 1.00 0.00 H new ATOM 323 N LEU A 24 5.316 -4.850 -14.467 1.00 0.00 N ATOM 324 CA LEU A 24 5.651 -6.294 -14.552 1.00 0.00 C ATOM 325 C LEU A 24 4.835 -7.076 -13.515 1.00 0.00 C ATOM 326 O LEU A 24 4.498 -8.227 -13.697 1.00 0.00 O ATOM 327 CB LEU A 24 7.157 -6.409 -14.304 1.00 0.00 C ATOM 328 CG LEU A 24 7.907 -6.877 -15.571 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.392 -6.832 -15.300 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.526 -8.292 -15.939 1.00 0.00 C ATOM 0 H LEU A 24 6.100 -4.250 -14.209 1.00 0.00 H new ATOM 0 HA LEU A 24 5.405 -6.716 -15.526 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.549 -5.443 -13.984 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.340 -7.112 -13.491 1.00 0.00 H new ATOM 0 HG LEU A 24 7.639 -6.218 -16.396 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.934 -7.160 -16.187 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.686 -5.812 -15.052 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.630 -7.491 -14.465 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.069 -8.594 -16.834 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.779 -8.962 -15.118 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.454 -8.342 -16.131 1.00 0.00 H new ATOM 342 N ARG A 25 4.580 -6.401 -12.439 1.00 0.00 N ATOM 343 CA ARG A 25 3.791 -6.970 -11.312 1.00 0.00 C ATOM 344 C ARG A 25 2.305 -6.590 -11.439 1.00 0.00 C ATOM 345 O ARG A 25 1.495 -6.985 -10.620 1.00 0.00 O ATOM 346 CB ARG A 25 4.469 -6.429 -10.001 1.00 0.00 C ATOM 347 CG ARG A 25 5.463 -7.503 -9.423 1.00 0.00 C ATOM 348 CD ARG A 25 6.756 -6.865 -8.818 1.00 0.00 C ATOM 349 NE ARG A 25 7.579 -6.385 -9.964 1.00 0.00 N ATOM 350 CZ ARG A 25 8.533 -7.088 -10.503 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.410 -8.380 -10.586 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.572 -6.454 -10.945 1.00 0.00 N ATOM 0 H ARG A 25 4.896 -5.443 -12.285 1.00 0.00 H new ATOM 0 HA ARG A 25 3.796 -8.060 -11.306 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.005 -5.504 -10.215 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.706 -6.192 -9.259 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.956 -8.085 -8.653 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.742 -8.197 -10.215 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.504 -6.040 -8.151 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.307 -7.596 -8.226 1.00 0.00 H new ATOM 0 HE ARG A 25 7.385 -5.459 -10.345 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.570 -8.836 -10.230 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.153 -8.937 -11.007 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.622 -5.438 -10.864 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.340 -6.970 -11.374 1.00 0.00 H new ATOM 366 N GLY A 26 2.002 -5.839 -12.470 1.00 0.00 N ATOM 367 CA GLY A 26 0.596 -5.402 -12.713 1.00 0.00 C ATOM 368 C GLY A 26 0.293 -4.118 -11.954 1.00 0.00 C ATOM 369 O GLY A 26 -0.831 -3.651 -11.938 1.00 0.00 O ATOM 0 H GLY A 26 2.677 -5.508 -13.159 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.438 -5.246 -13.780 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.093 -6.186 -12.400 1.00 0.00 H new ATOM 373 N TYR A 27 1.313 -3.568 -11.358 1.00 0.00 N ATOM 374 CA TYR A 27 1.134 -2.323 -10.583 1.00 0.00 C ATOM 375 C TYR A 27 1.231 -1.120 -11.505 1.00 0.00 C ATOM 376 O TYR A 27 1.691 -1.211 -12.632 1.00 0.00 O ATOM 377 CB TYR A 27 2.196 -2.362 -9.484 1.00 0.00 C ATOM 378 CG TYR A 27 1.965 -3.621 -8.598 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.780 -4.352 -8.627 1.00 0.00 C ATOM 380 CD2 TYR A 27 2.955 -4.049 -7.743 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.598 -5.455 -7.838 1.00 0.00 C ATOM 382 CE2 TYR A 27 2.767 -5.166 -6.950 1.00 0.00 C ATOM 383 CZ TYR A 27 1.585 -5.879 -6.989 1.00 0.00 C ATOM 384 OH TYR A 27 1.375 -6.992 -6.195 1.00 0.00 O ATOM 0 H TYR A 27 2.265 -3.934 -11.378 1.00 0.00 H new ATOM 0 HA TYR A 27 0.150 -2.238 -10.121 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.193 -2.390 -9.925 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.141 -1.459 -8.876 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.015 -4.041 -9.289 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.888 -3.507 -7.691 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.335 -5.997 -7.885 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.558 -5.486 -6.289 1.00 0.00 H new ATOM 0 HH TYR A 27 2.193 -7.530 -6.163 1.00 0.00 H new ATOM 394 N LYS A 28 0.772 -0.012 -10.981 1.00 0.00 N ATOM 395 CA LYS A 28 0.803 1.224 -11.790 1.00 0.00 C ATOM 396 C LYS A 28 2.140 1.919 -11.604 1.00 0.00 C ATOM 397 O LYS A 28 2.887 1.604 -10.696 1.00 0.00 O ATOM 398 CB LYS A 28 -0.371 2.165 -11.373 1.00 0.00 C ATOM 399 CG LYS A 28 -0.498 2.288 -9.844 1.00 0.00 C ATOM 400 CD LYS A 28 -1.489 1.234 -9.255 1.00 0.00 C ATOM 401 CE LYS A 28 -2.775 1.958 -8.752 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.368 2.749 -9.873 1.00 0.00 N ATOM 0 H LYS A 28 0.385 0.082 -10.042 1.00 0.00 H new ATOM 0 HA LYS A 28 0.682 0.972 -12.844 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.213 3.154 -11.804 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.305 1.783 -11.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.483 2.159 -9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.840 3.291 -9.588 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.747 0.497 -10.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.017 0.694 -8.434 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.497 1.228 -8.385 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.533 2.615 -7.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.392 2.848 -9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.930 3.692 -9.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.195 2.258 -10.774 1.00 0.00 H new ATOM 416 N GLY A 29 2.376 2.838 -12.506 1.00 0.00 N ATOM 417 CA GLY A 29 3.627 3.641 -12.508 1.00 0.00 C ATOM 418 C GLY A 29 4.133 3.856 -11.090 1.00 0.00 C ATOM 419 O GLY A 29 3.647 4.745 -10.417 1.00 0.00 O ATOM 0 H GLY A 29 1.731 3.068 -13.262 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.390 3.133 -13.098 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.445 4.605 -12.984 1.00 0.00 H new ATOM 423 N GLY A 30 5.074 3.032 -10.695 1.00 0.00 N ATOM 424 CA GLY A 30 5.637 3.149 -9.331 1.00 0.00 C ATOM 425 C GLY A 30 6.616 4.309 -9.265 1.00 0.00 C ATOM 426 O GLY A 30 6.689 5.131 -10.162 1.00 0.00 O ATOM 0 H GLY A 30 5.471 2.286 -11.266 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.834 3.300 -8.610 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.141 2.222 -9.057 1.00 0.00 H new ATOM 430 N HIS A 31 7.338 4.335 -8.178 1.00 0.00 N ATOM 431 CA HIS A 31 8.339 5.411 -7.957 1.00 0.00 C ATOM 432 C HIS A 31 9.314 5.001 -6.862 1.00 0.00 C ATOM 433 O HIS A 31 9.121 4.008 -6.181 1.00 0.00 O ATOM 434 CB HIS A 31 7.603 6.696 -7.522 1.00 0.00 C ATOM 435 CG HIS A 31 6.666 6.345 -6.332 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.361 6.384 -6.426 1.00 0.00 N ATOM 437 CD2 HIS A 31 6.931 5.925 -5.011 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.798 6.031 -5.313 1.00 0.00 C ATOM 439 NE2 HIS A 31 5.745 5.755 -4.466 1.00 0.00 N ATOM 0 H HIS A 31 7.274 3.648 -7.427 1.00 0.00 H new ATOM 0 HA HIS A 31 8.891 5.585 -8.880 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.320 7.462 -7.227 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.026 7.102 -8.353 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.852 6.657 -7.267 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.896 5.776 -4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.736 5.976 -5.124 1.00 0.00 H new ATOM 448 N CYS A 32 10.333 5.808 -6.696 1.00 0.00 N ATOM 449 CA CYS A 32 11.338 5.508 -5.652 1.00 0.00 C ATOM 450 C CYS A 32 10.796 6.055 -4.342 1.00 0.00 C ATOM 451 O CYS A 32 10.041 7.009 -4.350 1.00 0.00 O ATOM 452 CB CYS A 32 12.651 6.175 -6.030 1.00 0.00 C ATOM 453 SG CYS A 32 13.555 5.406 -7.393 1.00 0.00 S ATOM 0 H CYS A 32 10.505 6.654 -7.239 1.00 0.00 H new ATOM 0 HA CYS A 32 11.522 4.438 -5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.448 7.213 -6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.297 6.189 -5.152 1.00 0.00 H new ATOM 458 N GLY A 33 11.188 5.404 -3.274 1.00 0.00 N ATOM 459 CA GLY A 33 10.734 5.826 -1.931 1.00 0.00 C ATOM 460 C GLY A 33 10.443 7.316 -1.838 1.00 0.00 C ATOM 461 O GLY A 33 9.323 7.738 -2.046 1.00 0.00 O ATOM 0 H GLY A 33 11.807 4.594 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.835 5.270 -1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.497 5.565 -1.198 1.00 0.00 H new ATOM 520 N VAL A 38 16.387 3.859 -0.862 1.00 0.00 N ATOM 521 CA VAL A 38 17.000 2.623 -1.386 1.00 0.00 C ATOM 522 C VAL A 38 15.933 1.530 -1.533 1.00 0.00 C ATOM 523 O VAL A 38 16.212 0.353 -1.423 1.00 0.00 O ATOM 524 CB VAL A 38 18.162 2.164 -0.415 1.00 0.00 C ATOM 525 CG1 VAL A 38 19.166 3.281 -0.240 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.714 1.724 0.960 1.00 0.00 C ATOM 0 HA VAL A 38 17.425 2.809 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 38 18.596 1.291 -0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.961 2.954 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.592 3.542 -1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.669 4.153 0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.583 1.429 1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.202 2.548 1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.034 0.877 0.867 1.00 0.00 H new ATOM 536 N ASN A 39 14.726 1.965 -1.777 1.00 0.00 N ATOM 537 CA ASN A 39 13.591 1.039 -1.959 1.00 0.00 C ATOM 538 C ASN A 39 12.548 1.701 -2.852 1.00 0.00 C ATOM 539 O ASN A 39 12.128 2.817 -2.574 1.00 0.00 O ATOM 540 CB ASN A 39 12.963 0.694 -0.615 1.00 0.00 C ATOM 541 CG ASN A 39 13.859 -0.257 0.187 1.00 0.00 C ATOM 542 OD1 ASN A 39 13.863 -1.450 -0.026 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.634 0.217 1.111 1.00 0.00 N ATOM 0 H ASN A 39 14.482 2.952 -1.858 1.00 0.00 H new ATOM 0 HA ASN A 39 13.952 0.120 -2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.794 1.607 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.988 0.233 -0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.234 -0.411 1.645 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.644 1.219 1.304 1.00 0.00 H new ATOM 550 N CYS A 40 12.155 0.990 -3.878 1.00 0.00 N ATOM 551 CA CYS A 40 11.146 1.539 -4.814 1.00 0.00 C ATOM 552 C CYS A 40 9.820 0.867 -4.456 1.00 0.00 C ATOM 553 O CYS A 40 9.759 -0.328 -4.195 1.00 0.00 O ATOM 554 CB CYS A 40 11.552 1.226 -6.300 1.00 0.00 C ATOM 555 SG CYS A 40 11.410 2.621 -7.450 1.00 0.00 S ATOM 0 H CYS A 40 12.493 0.054 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 40 11.069 2.623 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.582 0.870 -6.311 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.929 0.410 -6.666 1.00 0.00 H new ATOM 560 N TRP A 41 8.801 1.685 -4.476 1.00 0.00 N ATOM 561 CA TRP A 41 7.441 1.206 -4.149 1.00 0.00 C ATOM 562 C TRP A 41 6.519 1.565 -5.301 1.00 0.00 C ATOM 563 O TRP A 41 6.755 2.529 -6.017 1.00 0.00 O ATOM 564 CB TRP A 41 6.943 1.857 -2.869 1.00 0.00 C ATOM 565 CG TRP A 41 7.752 1.332 -1.679 1.00 0.00 C ATOM 566 CD1 TRP A 41 8.994 1.744 -1.314 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.330 0.390 -0.816 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.238 1.017 -0.240 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.300 0.169 0.150 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.139 -0.323 -0.786 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.073 -0.768 1.157 1.00 0.00 C ATOM 572 CZ3 TRP A 41 5.909 -1.257 0.215 1.00 0.00 C ATOM 573 CH2 TRP A 41 6.877 -1.482 1.190 1.00 0.00 C ATOM 0 H TRP A 41 8.862 2.676 -4.709 1.00 0.00 H new ATOM 0 HA TRP A 41 7.457 0.127 -3.999 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.040 2.940 -2.938 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.884 1.640 -2.726 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.625 2.483 -1.786 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.117 1.105 0.270 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.389 -0.150 -1.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.825 -0.941 1.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.981 -1.808 0.237 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.701 -2.208 1.970 1.00 0.00 H new ATOM 584 N CYS A 42 5.487 0.769 -5.452 1.00 0.00 N ATOM 585 CA CYS A 42 4.550 1.069 -6.557 1.00 0.00 C ATOM 586 C CYS A 42 3.553 2.106 -6.078 1.00 0.00 C ATOM 587 O CYS A 42 3.383 2.334 -4.894 1.00 0.00 O ATOM 588 CB CYS A 42 3.845 -0.215 -7.038 1.00 0.00 C ATOM 589 SG CYS A 42 4.947 -1.320 -7.959 1.00 0.00 S ATOM 0 H CYS A 42 5.265 -0.044 -4.877 1.00 0.00 H new ATOM 0 HA CYS A 42 5.097 1.469 -7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.442 -0.747 -6.176 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.999 0.056 -7.670 1.00 0.00 H new ATOM 594 N GLU A 43 2.902 2.701 -7.040 1.00 0.00 N ATOM 595 CA GLU A 43 1.911 3.763 -6.738 1.00 0.00 C ATOM 596 C GLU A 43 0.505 3.173 -6.719 1.00 0.00 C ATOM 597 O GLU A 43 -0.390 3.641 -7.397 1.00 0.00 O ATOM 598 CB GLU A 43 2.165 4.855 -7.844 1.00 0.00 C ATOM 599 CG GLU A 43 1.643 6.284 -7.500 1.00 0.00 C ATOM 600 CD GLU A 43 2.355 7.330 -8.406 1.00 0.00 C ATOM 601 OE1 GLU A 43 3.542 7.472 -8.158 1.00 0.00 O ATOM 602 OE2 GLU A 43 1.708 7.907 -9.264 1.00 0.00 O ATOM 0 H GLU A 43 3.018 2.492 -8.031 1.00 0.00 H new ATOM 0 HA GLU A 43 2.013 4.215 -5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.237 4.913 -8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.694 4.527 -8.771 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.564 6.334 -7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.832 6.508 -6.450 1.00 0.00 H new ATOM 609 N THR A 44 0.379 2.153 -5.907 1.00 0.00 N ATOM 610 CA THR A 44 -0.924 1.456 -5.764 1.00 0.00 C ATOM 611 C THR A 44 -1.719 1.998 -4.570 1.00 0.00 C ATOM 612 O THR A 44 -2.888 2.177 -4.859 1.00 0.00 O ATOM 613 CB THR A 44 -0.693 -0.097 -5.594 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.980 -0.642 -5.348 1.00 0.00 O ATOM 615 CG2 THR A 44 0.055 -0.478 -4.341 1.00 0.00 C ATOM 616 OXT THR A 44 -1.179 2.181 -3.491 1.00 0.00 O ATOM 0 H THR A 44 1.133 1.774 -5.334 1.00 0.00 H new ATOM 0 HA THR A 44 -1.503 1.640 -6.669 1.00 0.00 H new ATOM 0 HB THR A 44 -0.146 -0.437 -6.474 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.908 -1.613 -5.234 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.171 -1.561 -4.302 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.038 -0.008 -4.347 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.503 -0.141 -3.467 1.00 0.00 H new