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 Set 1.1: A 6 SER OG : rot 4:sc= 0.883 USER MOD Set 1.2: A 39 ASN :FLIP amide:sc= 0.515 F(o=-2.3!,f=1.4) USER MOD Single : A 1 ASP N :NH3+ -120:sc= 0.539 (180deg=-0.629) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0841) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 14 TYR OH : rot 106:sc= 2.52 USER MOD Single : A 15 THR OG1 : rot -98:sc= 0.797 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -3.95! C(o=-4.9!,f=-3.9!) USER MOD Single : A 27 TYR OH : rot 90:sc= -2! USER MOD Single : A 28 LYS NZ :NH3+ -143:sc= 1.1 (180deg=-0.251) USER MOD Single : A 31 HIS : no HD1:sc= -4.65! C(o=-4.6!,f=-8.6!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0925 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.532 0.569 -0.421 1.00 0.00 N ATOM 2 CA ASP A 1 2.042 0.445 -1.811 1.00 0.00 C ATOM 3 C ASP A 1 2.669 -0.939 -1.960 1.00 0.00 C ATOM 4 O ASP A 1 3.013 -1.572 -0.976 1.00 0.00 O ATOM 5 CB ASP A 1 3.083 1.512 -2.052 1.00 0.00 C ATOM 6 CG ASP A 1 2.365 2.812 -1.729 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.734 3.321 -2.638 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.507 3.156 -0.566 1.00 0.00 O ATOM 0 H1 ASP A 1 0.506 0.739 -0.441 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.727 -0.310 0.100 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.005 1.365 0.053 1.00 0.00 H new ATOM 0 HA ASP A 1 1.236 0.569 -2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.955 1.369 -1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.437 1.498 -3.083 1.00 0.00 H new ATOM 15 N LYS A 2 2.819 -1.345 -3.193 1.00 0.00 N ATOM 16 CA LYS A 2 3.403 -2.671 -3.504 1.00 0.00 C ATOM 17 C LYS A 2 4.881 -2.463 -3.826 1.00 0.00 C ATOM 18 O LYS A 2 5.239 -1.939 -4.862 1.00 0.00 O ATOM 19 CB LYS A 2 2.627 -3.268 -4.713 1.00 0.00 C ATOM 20 CG LYS A 2 2.522 -4.811 -4.630 1.00 0.00 C ATOM 21 CD LYS A 2 3.965 -5.443 -4.633 1.00 0.00 C ATOM 22 CE LYS A 2 3.967 -6.983 -4.521 1.00 0.00 C ATOM 23 NZ LYS A 2 3.304 -7.420 -3.251 1.00 0.00 N ATOM 0 H LYS A 2 2.554 -0.797 -4.011 1.00 0.00 H new ATOM 0 HA LYS A 2 3.322 -3.366 -2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.626 -2.838 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.128 -2.988 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.990 -5.101 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.946 -5.192 -5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.477 -5.153 -5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.537 -5.026 -3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.448 -7.416 -5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.992 -7.354 -4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.434 -8.444 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.729 -6.917 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.288 -7.203 -3.297 1.00 0.00 H new ATOM 37 N LEU A 3 5.705 -2.876 -2.900 1.00 0.00 N ATOM 38 CA LEU A 3 7.165 -2.723 -3.105 1.00 0.00 C ATOM 39 C LEU A 3 7.596 -3.583 -4.297 1.00 0.00 C ATOM 40 O LEU A 3 6.870 -4.467 -4.730 1.00 0.00 O ATOM 41 CB LEU A 3 7.874 -3.144 -1.771 1.00 0.00 C ATOM 42 CG LEU A 3 9.358 -2.647 -1.753 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.728 -2.237 -0.349 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.332 -3.731 -2.144 1.00 0.00 C ATOM 0 H LEU A 3 5.428 -3.309 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 3 7.442 -1.695 -3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.335 -2.727 -0.920 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.847 -4.229 -1.666 1.00 0.00 H new ATOM 0 HG LEU A 3 9.420 -1.823 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.761 -1.890 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.070 -1.433 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.621 -3.091 0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.347 -3.335 -2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.248 -4.565 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.105 -4.077 -3.152 1.00 0.00 H new ATOM 56 N ILE A 4 8.761 -3.269 -4.795 1.00 0.00 N ATOM 57 CA ILE A 4 9.319 -4.031 -5.943 1.00 0.00 C ATOM 58 C ILE A 4 10.794 -4.326 -5.678 1.00 0.00 C ATOM 59 O ILE A 4 11.266 -5.407 -5.978 1.00 0.00 O ATOM 60 CB ILE A 4 9.185 -3.254 -7.294 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.768 -1.840 -7.206 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.723 -3.189 -7.666 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.996 -1.299 -8.594 1.00 0.00 C ATOM 0 H ILE A 4 9.352 -2.512 -4.452 1.00 0.00 H new ATOM 0 HA ILE A 4 8.748 -4.955 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 4 9.753 -3.785 -8.058 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.087 -1.189 -6.658 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.707 -1.857 -6.653 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.611 -2.650 -8.607 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.331 -4.200 -7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.171 -2.670 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.411 -0.293 -8.529 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.694 -1.945 -9.126 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.049 -1.267 -9.132 1.00 0.00 H new ATOM 75 N GLY A 5 11.489 -3.364 -5.116 1.00 0.00 N ATOM 76 CA GLY A 5 12.931 -3.549 -4.817 1.00 0.00 C ATOM 77 C GLY A 5 13.535 -2.266 -4.252 1.00 0.00 C ATOM 78 O GLY A 5 12.868 -1.492 -3.580 1.00 0.00 O ATOM 0 H GLY A 5 11.109 -2.455 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.058 -4.362 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.461 -3.837 -5.725 1.00 0.00 H new ATOM 82 N SER A 6 14.796 -2.084 -4.562 1.00 0.00 N ATOM 83 CA SER A 6 15.524 -0.882 -4.074 1.00 0.00 C ATOM 84 C SER A 6 15.690 0.121 -5.216 1.00 0.00 C ATOM 85 O SER A 6 15.472 -0.199 -6.364 1.00 0.00 O ATOM 86 CB SER A 6 16.915 -1.312 -3.552 1.00 0.00 C ATOM 87 OG SER A 6 16.901 -0.996 -2.163 1.00 0.00 O ATOM 0 H SER A 6 15.350 -2.721 -5.134 1.00 0.00 H new ATOM 0 HA SER A 6 14.958 -0.413 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.085 -2.377 -3.713 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.713 -0.780 -4.070 1.00 0.00 H new ATOM 0 HG SER A 6 16.014 -0.662 -1.912 1.00 0.00 H new ATOM 93 N CYS A 7 16.081 1.317 -4.856 1.00 0.00 N ATOM 94 CA CYS A 7 16.297 2.414 -5.842 1.00 0.00 C ATOM 95 C CYS A 7 17.616 3.100 -5.506 1.00 0.00 C ATOM 96 O CYS A 7 17.699 4.317 -5.508 1.00 0.00 O ATOM 97 CB CYS A 7 15.195 3.465 -5.746 1.00 0.00 C ATOM 98 SG CYS A 7 13.571 3.100 -6.424 1.00 0.00 S ATOM 0 H CYS A 7 16.264 1.584 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 7 16.299 1.986 -6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 7 15.063 3.706 -4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.559 4.368 -6.236 1.00 0.00 H new ATOM 103 N VAL A 8 18.599 2.286 -5.223 1.00 0.00 N ATOM 104 CA VAL A 8 19.951 2.810 -4.870 1.00 0.00 C ATOM 105 C VAL A 8 20.977 2.227 -5.831 1.00 0.00 C ATOM 106 O VAL A 8 21.096 1.019 -5.930 1.00 0.00 O ATOM 107 CB VAL A 8 20.338 2.383 -3.424 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.602 3.075 -2.969 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.215 2.681 -2.465 1.00 0.00 C ATOM 0 H VAL A 8 18.521 1.269 -5.222 1.00 0.00 H new ATOM 0 HA VAL A 8 19.933 3.898 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 8 20.520 1.308 -3.434 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.847 2.757 -1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.421 2.814 -3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.451 4.154 -2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.504 2.375 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.004 3.750 -2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.323 2.133 -2.768 1.00 0.00 H new ATOM 119 N TRP A 9 21.698 3.097 -6.486 1.00 0.00 N ATOM 120 CA TRP A 9 22.729 2.640 -7.450 1.00 0.00 C ATOM 121 C TRP A 9 23.943 2.185 -6.628 1.00 0.00 C ATOM 122 O TRP A 9 24.965 2.841 -6.566 1.00 0.00 O ATOM 123 CB TRP A 9 23.093 3.818 -8.399 1.00 0.00 C ATOM 124 CG TRP A 9 23.125 3.351 -9.868 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.606 4.102 -10.878 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.632 2.192 -10.381 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.824 3.358 -11.943 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.431 2.197 -11.760 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.269 1.086 -9.808 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.847 1.134 -12.554 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.689 0.017 -10.598 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.478 0.040 -11.972 1.00 0.00 C ATOM 0 H TRP A 9 21.613 4.109 -6.391 1.00 0.00 H new ATOM 0 HA TRP A 9 22.375 1.815 -8.068 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.365 4.621 -8.284 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.065 4.227 -8.122 1.00 0.00 H new ATOM 0 HD1 TRP A 9 22.132 5.071 -10.820 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.536 3.665 -12.872 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.437 1.060 -8.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.680 1.158 -13.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.179 -0.830 -10.142 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.803 -0.788 -12.585 1.00 0.00 H new ATOM 143 N GLY A 10 23.765 1.044 -6.016 1.00 0.00 N ATOM 144 CA GLY A 10 24.832 0.441 -5.173 1.00 0.00 C ATOM 145 C GLY A 10 24.236 -0.374 -4.031 1.00 0.00 C ATOM 146 O GLY A 10 24.586 -0.184 -2.881 1.00 0.00 O ATOM 0 H GLY A 10 22.906 0.496 -6.068 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.467 -0.198 -5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.468 1.228 -4.768 1.00 0.00 H new ATOM 150 N ALA A 11 23.347 -1.266 -4.394 1.00 0.00 N ATOM 151 CA ALA A 11 22.678 -2.140 -3.398 1.00 0.00 C ATOM 152 C ALA A 11 22.068 -3.347 -4.119 1.00 0.00 C ATOM 153 O ALA A 11 22.103 -3.433 -5.334 1.00 0.00 O ATOM 154 CB ALA A 11 21.595 -1.346 -2.708 1.00 0.00 C ATOM 0 H ALA A 11 23.056 -1.423 -5.359 1.00 0.00 H new ATOM 0 HA ALA A 11 23.396 -2.494 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.094 -1.976 -1.973 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.038 -0.485 -2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.870 -1.003 -3.446 1.00 0.00 H new ATOM 160 N VAL A 12 21.511 -4.224 -3.325 1.00 0.00 N ATOM 161 CA VAL A 12 20.876 -5.459 -3.861 1.00 0.00 C ATOM 162 C VAL A 12 19.485 -5.076 -4.363 1.00 0.00 C ATOM 163 O VAL A 12 19.008 -3.979 -4.122 1.00 0.00 O ATOM 164 CB VAL A 12 20.764 -6.529 -2.726 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.506 -7.923 -3.252 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.007 -6.549 -1.867 1.00 0.00 C ATOM 0 H VAL A 12 21.470 -4.132 -2.310 1.00 0.00 H new ATOM 0 HA VAL A 12 21.470 -5.883 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 12 19.904 -6.231 -2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.438 -8.620 -2.417 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.570 -7.934 -3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.323 -8.221 -3.908 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.898 -7.303 -1.087 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.872 -6.788 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.148 -5.570 -1.408 1.00 0.00 H new ATOM 176 N ASN A 13 18.880 -6.020 -5.038 1.00 0.00 N ATOM 177 CA ASN A 13 17.523 -5.835 -5.621 1.00 0.00 C ATOM 178 C ASN A 13 17.449 -4.433 -6.257 1.00 0.00 C ATOM 179 O ASN A 13 16.398 -3.824 -6.302 1.00 0.00 O ATOM 180 CB ASN A 13 16.482 -5.990 -4.496 1.00 0.00 C ATOM 181 CG ASN A 13 16.767 -7.229 -3.633 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.915 -8.326 -4.122 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.858 -7.109 -2.338 1.00 0.00 N ATOM 0 H ASN A 13 19.287 -6.939 -5.212 1.00 0.00 H new ATOM 0 HA ASN A 13 17.319 -6.579 -6.391 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.487 -5.099 -3.868 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.485 -6.069 -4.929 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.050 -7.929 -1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.737 -6.195 -1.901 1.00 0.00 H new ATOM 190 N TYR A 14 18.598 -3.992 -6.725 1.00 0.00 N ATOM 191 CA TYR A 14 18.681 -2.658 -7.362 1.00 0.00 C ATOM 192 C TYR A 14 17.762 -2.604 -8.581 1.00 0.00 C ATOM 193 O TYR A 14 17.745 -3.526 -9.380 1.00 0.00 O ATOM 194 CB TYR A 14 20.144 -2.380 -7.794 1.00 0.00 C ATOM 195 CG TYR A 14 20.210 -1.119 -8.684 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.805 0.108 -8.204 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.675 -1.199 -9.984 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.863 1.231 -8.997 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.732 -0.072 -10.779 1.00 0.00 C ATOM 200 CZ TYR A 14 20.325 1.146 -10.285 1.00 0.00 C ATOM 201 OH TYR A 14 20.382 2.275 -11.069 1.00 0.00 O ATOM 0 H TYR A 14 19.477 -4.509 -6.687 1.00 0.00 H new ATOM 0 HA TYR A 14 18.365 -1.899 -6.647 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.771 -2.245 -6.913 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.539 -3.238 -8.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.437 0.189 -7.192 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.996 -2.151 -10.380 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.543 2.184 -8.603 1.00 0.00 H new ATOM 0 HE2 TYR A 14 21.097 -0.147 -11.793 1.00 0.00 H new ATOM 0 HH TYR A 14 21.314 2.564 -11.159 1.00 0.00 H new ATOM 211 N THR A 15 17.025 -1.527 -8.668 1.00 0.00 N ATOM 212 CA THR A 15 16.093 -1.326 -9.798 1.00 0.00 C ATOM 213 C THR A 15 16.480 -0.040 -10.547 1.00 0.00 C ATOM 214 O THR A 15 17.354 0.707 -10.144 1.00 0.00 O ATOM 215 CB THR A 15 14.627 -1.299 -9.183 1.00 0.00 C ATOM 216 OG1 THR A 15 14.257 -2.659 -8.927 1.00 0.00 O ATOM 217 CG2 THR A 15 13.526 -0.653 -9.989 1.00 0.00 C ATOM 0 H THR A 15 17.036 -0.768 -7.986 1.00 0.00 H new ATOM 0 HA THR A 15 16.138 -2.125 -10.538 1.00 0.00 H new ATOM 0 HB THR A 15 14.705 -0.660 -8.303 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.705 -2.992 -9.665 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.588 -0.714 -9.438 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.773 0.393 -10.170 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.421 -1.171 -10.942 1.00 0.00 H new ATOM 225 N SER A 16 15.794 0.157 -11.638 1.00 0.00 N ATOM 226 CA SER A 16 16.025 1.344 -12.504 1.00 0.00 C ATOM 227 C SER A 16 14.700 1.848 -13.057 1.00 0.00 C ATOM 228 O SER A 16 14.389 3.023 -12.985 1.00 0.00 O ATOM 229 CB SER A 16 16.976 0.925 -13.652 1.00 0.00 C ATOM 230 OG SER A 16 16.975 1.999 -14.591 1.00 0.00 O ATOM 0 H SER A 16 15.064 -0.472 -11.973 1.00 0.00 H new ATOM 0 HA SER A 16 16.477 2.153 -11.931 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.982 0.740 -13.275 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.636 0.001 -14.119 1.00 0.00 H new ATOM 0 HG SER A 16 17.568 1.779 -15.340 1.00 0.00 H new ATOM 236 N ASP A 17 13.954 0.928 -13.605 1.00 0.00 N ATOM 237 CA ASP A 17 12.641 1.266 -14.196 1.00 0.00 C ATOM 238 C ASP A 17 11.540 0.843 -13.235 1.00 0.00 C ATOM 239 O ASP A 17 10.771 -0.048 -13.512 1.00 0.00 O ATOM 240 CB ASP A 17 12.570 0.534 -15.585 1.00 0.00 C ATOM 241 CG ASP A 17 12.641 -0.998 -15.442 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.650 -1.418 -14.897 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.700 -1.644 -15.881 1.00 0.00 O ATOM 0 H ASP A 17 14.209 -0.058 -13.666 1.00 0.00 H new ATOM 0 HA ASP A 17 12.510 2.336 -14.358 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.644 0.807 -16.090 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.390 0.876 -16.216 1.00 0.00 H new ATOM 248 N CYS A 18 11.510 1.510 -12.109 1.00 0.00 N ATOM 249 CA CYS A 18 10.486 1.207 -11.071 1.00 0.00 C ATOM 250 C CYS A 18 9.135 1.017 -11.763 1.00 0.00 C ATOM 251 O CYS A 18 8.650 -0.096 -11.863 1.00 0.00 O ATOM 252 CB CYS A 18 10.528 2.380 -10.076 1.00 0.00 C ATOM 253 SG CYS A 18 10.040 2.097 -8.356 1.00 0.00 S ATOM 0 H CYS A 18 12.159 2.258 -11.865 1.00 0.00 H new ATOM 0 HA CYS A 18 10.670 0.285 -10.520 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.547 2.767 -10.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.890 3.170 -10.472 1.00 0.00 H new ATOM 258 N ASN A 19 8.557 2.098 -12.244 1.00 0.00 N ATOM 259 CA ASN A 19 7.248 1.985 -12.935 1.00 0.00 C ATOM 260 C ASN A 19 7.256 0.787 -13.879 1.00 0.00 C ATOM 261 O ASN A 19 6.226 0.208 -14.135 1.00 0.00 O ATOM 262 CB ASN A 19 6.933 3.231 -13.741 1.00 0.00 C ATOM 263 CG ASN A 19 5.410 3.392 -13.609 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.592 2.567 -14.180 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.915 4.280 -12.958 1.00 0.00 N flip ATOM 0 H ASN A 19 8.939 3.042 -12.184 1.00 0.00 H new ATOM 0 HA ASN A 19 6.485 1.859 -12.166 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.461 4.101 -13.351 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.232 3.117 -14.783 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.511 4.959 -12.486 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.900 4.351 -12.880 1.00 0.00 H new ATOM 272 N GLY A 20 8.420 0.454 -14.360 1.00 0.00 N ATOM 273 CA GLY A 20 8.577 -0.698 -15.287 1.00 0.00 C ATOM 274 C GLY A 20 8.356 -1.995 -14.504 1.00 0.00 C ATOM 275 O GLY A 20 7.453 -2.755 -14.799 1.00 0.00 O ATOM 0 H GLY A 20 9.288 0.944 -14.144 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.861 -0.624 -16.105 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.572 -0.691 -15.733 1.00 0.00 H new ATOM 279 N GLU A 21 9.175 -2.220 -13.519 1.00 0.00 N ATOM 280 CA GLU A 21 9.067 -3.437 -12.681 1.00 0.00 C ATOM 281 C GLU A 21 7.665 -3.524 -12.077 1.00 0.00 C ATOM 282 O GLU A 21 7.149 -4.602 -11.863 1.00 0.00 O ATOM 283 CB GLU A 21 10.092 -3.343 -11.596 1.00 0.00 C ATOM 284 CG GLU A 21 10.421 -4.749 -11.038 1.00 0.00 C ATOM 285 CD GLU A 21 11.913 -5.005 -11.251 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.669 -4.283 -10.617 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.177 -5.900 -12.042 1.00 0.00 O ATOM 0 H GLU A 21 9.934 -1.592 -13.255 1.00 0.00 H new ATOM 0 HA GLU A 21 9.238 -4.331 -13.281 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.998 -2.878 -11.983 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.723 -2.704 -10.794 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.172 -4.806 -9.978 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.828 -5.509 -11.546 1.00 0.00 H new ATOM 294 N CYS A 22 7.082 -2.387 -11.824 1.00 0.00 N ATOM 295 CA CYS A 22 5.726 -2.345 -11.236 1.00 0.00 C ATOM 296 C CYS A 22 4.717 -2.653 -12.331 1.00 0.00 C ATOM 297 O CYS A 22 3.770 -3.377 -12.082 1.00 0.00 O ATOM 298 CB CYS A 22 5.455 -0.952 -10.625 1.00 0.00 C ATOM 299 SG CYS A 22 6.054 -0.599 -8.949 1.00 0.00 S ATOM 0 H CYS A 22 7.499 -1.474 -12.004 1.00 0.00 H new ATOM 0 HA CYS A 22 5.640 -3.084 -10.440 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.889 -0.209 -11.294 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.377 -0.794 -10.630 1.00 0.00 H new ATOM 304 N LEU A 23 4.924 -2.096 -13.500 1.00 0.00 N ATOM 305 CA LEU A 23 4.010 -2.340 -14.629 1.00 0.00 C ATOM 306 C LEU A 23 4.085 -3.816 -14.982 1.00 0.00 C ATOM 307 O LEU A 23 3.123 -4.381 -15.464 1.00 0.00 O ATOM 308 CB LEU A 23 4.451 -1.480 -15.789 1.00 0.00 C ATOM 309 CG LEU A 23 3.840 -0.057 -15.660 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.516 0.842 -16.667 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.357 -0.072 -15.951 1.00 0.00 C ATOM 0 H LEU A 23 5.705 -1.474 -13.710 1.00 0.00 H new ATOM 0 HA LEU A 23 2.980 -2.087 -14.378 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.539 -1.417 -15.812 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.138 -1.935 -16.729 1.00 0.00 H new ATOM 0 HG LEU A 23 3.992 0.300 -14.641 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.101 1.847 -16.593 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.586 0.875 -16.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.349 0.453 -17.672 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.957 0.937 -15.853 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.189 -0.432 -16.966 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.854 -0.732 -15.244 1.00 0.00 H new ATOM 323 N LEU A 24 5.235 -4.396 -14.733 1.00 0.00 N ATOM 324 CA LEU A 24 5.434 -5.831 -15.023 1.00 0.00 C ATOM 325 C LEU A 24 4.527 -6.665 -14.106 1.00 0.00 C ATOM 326 O LEU A 24 4.101 -7.751 -14.439 1.00 0.00 O ATOM 327 CB LEU A 24 6.911 -6.075 -14.804 1.00 0.00 C ATOM 328 CG LEU A 24 7.734 -5.992 -16.120 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.197 -6.188 -15.798 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.328 -7.080 -17.089 1.00 0.00 C ATOM 0 H LEU A 24 6.047 -3.922 -14.337 1.00 0.00 H new ATOM 0 HA LEU A 24 5.162 -6.120 -16.038 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.295 -5.343 -14.094 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.050 -7.058 -14.355 1.00 0.00 H new ATOM 0 HG LEU A 24 7.550 -5.018 -16.572 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.782 -6.131 -16.716 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.525 -5.409 -15.109 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.340 -7.165 -15.336 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.921 -6.996 -18.000 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.499 -8.055 -16.633 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.271 -6.974 -17.333 1.00 0.00 H new ATOM 342 N ARG A 25 4.292 -6.119 -12.951 1.00 0.00 N ATOM 343 CA ARG A 25 3.413 -6.801 -11.971 1.00 0.00 C ATOM 344 C ARG A 25 1.934 -6.429 -12.216 1.00 0.00 C ATOM 345 O ARG A 25 1.054 -6.885 -11.507 1.00 0.00 O ATOM 346 CB ARG A 25 3.883 -6.416 -10.551 1.00 0.00 C ATOM 347 CG ARG A 25 4.960 -7.411 -9.926 1.00 0.00 C ATOM 348 CD ARG A 25 6.446 -6.955 -10.084 1.00 0.00 C ATOM 349 NE ARG A 25 6.822 -6.975 -11.523 1.00 0.00 N ATOM 350 CZ ARG A 25 7.760 -7.728 -12.006 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.664 -9.017 -11.864 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.729 -7.111 -12.603 1.00 0.00 N ATOM 0 H ARG A 25 4.673 -5.225 -12.642 1.00 0.00 H new ATOM 0 HA ARG A 25 3.482 -7.883 -12.085 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.307 -5.412 -10.581 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.016 -6.377 -9.892 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.745 -7.537 -8.865 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.844 -8.389 -10.393 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.575 -5.952 -9.678 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.102 -7.615 -9.517 1.00 0.00 H new ATOM 0 HE ARG A 25 6.315 -6.364 -12.163 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.861 -9.418 -11.380 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.392 -9.627 -12.237 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.721 -6.093 -12.670 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.500 -7.643 -13.006 1.00 0.00 H new ATOM 366 N GLY A 26 1.715 -5.617 -13.224 1.00 0.00 N ATOM 367 CA GLY A 26 0.329 -5.190 -13.574 1.00 0.00 C ATOM 368 C GLY A 26 -0.134 -4.046 -12.694 1.00 0.00 C ATOM 369 O GLY A 26 -1.315 -3.739 -12.651 1.00 0.00 O ATOM 0 H GLY A 26 2.446 -5.231 -13.822 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.294 -4.885 -14.620 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.352 -6.034 -13.465 1.00 0.00 H new ATOM 373 N TYR A 27 0.822 -3.444 -12.026 1.00 0.00 N ATOM 374 CA TYR A 27 0.449 -2.315 -11.136 1.00 0.00 C ATOM 375 C TYR A 27 0.241 -1.056 -11.953 1.00 0.00 C ATOM 376 O TYR A 27 0.946 -0.774 -12.901 1.00 0.00 O ATOM 377 CB TYR A 27 1.550 -2.070 -10.093 1.00 0.00 C ATOM 378 CG TYR A 27 1.802 -3.351 -9.291 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.782 -4.231 -8.983 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.075 -3.641 -8.868 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.036 -5.374 -8.276 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.333 -4.788 -8.156 1.00 0.00 C ATOM 383 CZ TYR A 27 2.314 -5.666 -7.859 1.00 0.00 C ATOM 384 OH TYR A 27 2.576 -6.836 -7.184 1.00 0.00 O ATOM 0 H TYR A 27 1.814 -3.681 -12.060 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.478 -2.572 -10.623 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.468 -1.754 -10.588 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.255 -1.263 -9.423 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.226 -4.014 -9.304 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.882 -2.961 -9.097 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.228 -6.052 -8.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.339 -5.002 -7.828 1.00 0.00 H new ATOM 0 HH TYR A 27 2.802 -7.541 -7.826 1.00 0.00 H new ATOM 394 N LYS A 28 -0.767 -0.339 -11.535 1.00 0.00 N ATOM 395 CA LYS A 28 -1.134 0.935 -12.204 1.00 0.00 C ATOM 396 C LYS A 28 0.130 1.732 -12.499 1.00 0.00 C ATOM 397 O LYS A 28 0.312 2.181 -13.613 1.00 0.00 O ATOM 398 CB LYS A 28 -2.065 1.758 -11.298 1.00 0.00 C ATOM 399 CG LYS A 28 -1.780 1.436 -9.818 1.00 0.00 C ATOM 400 CD LYS A 28 -2.808 0.393 -9.284 1.00 0.00 C ATOM 401 CE LYS A 28 -4.096 1.199 -8.992 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.891 0.545 -7.925 1.00 0.00 N ATOM 0 H LYS A 28 -1.360 -0.590 -10.744 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.654 0.714 -13.136 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.918 2.822 -11.482 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.106 1.535 -11.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.768 1.046 -9.712 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.834 2.348 -9.223 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.992 -0.389 -10.020 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.439 -0.097 -8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.836 2.213 -8.689 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.694 1.281 -9.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.904 0.644 -8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.644 -0.464 -7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.683 0.996 -7.011 1.00 0.00 H new ATOM 416 N GLY A 29 0.943 1.879 -11.484 1.00 0.00 N ATOM 417 CA GLY A 29 2.208 2.632 -11.645 1.00 0.00 C ATOM 418 C GLY A 29 3.120 2.401 -10.449 1.00 0.00 C ATOM 419 O GLY A 29 2.696 1.836 -9.452 1.00 0.00 O ATOM 0 H GLY A 29 0.778 1.506 -10.549 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.711 2.318 -12.560 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.995 3.696 -11.747 1.00 0.00 H new ATOM 423 N GLY A 30 4.348 2.844 -10.594 1.00 0.00 N ATOM 424 CA GLY A 30 5.339 2.695 -9.508 1.00 0.00 C ATOM 425 C GLY A 30 6.326 3.853 -9.531 1.00 0.00 C ATOM 426 O GLY A 30 6.570 4.451 -10.566 1.00 0.00 O ATOM 0 H GLY A 30 4.698 3.306 -11.433 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.830 2.661 -8.545 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.873 1.751 -9.620 1.00 0.00 H new ATOM 430 N HIS A 31 6.884 4.125 -8.376 1.00 0.00 N ATOM 431 CA HIS A 31 7.860 5.233 -8.273 1.00 0.00 C ATOM 432 C HIS A 31 8.865 4.902 -7.171 1.00 0.00 C ATOM 433 O HIS A 31 8.619 4.082 -6.305 1.00 0.00 O ATOM 434 CB HIS A 31 7.095 6.555 -7.986 1.00 0.00 C ATOM 435 CG HIS A 31 6.451 6.668 -6.596 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.256 7.157 -6.442 1.00 0.00 N ATOM 437 CD2 HIS A 31 6.889 6.349 -5.305 1.00 0.00 C ATOM 438 CE1 HIS A 31 4.903 7.176 -5.199 1.00 0.00 C ATOM 439 NE2 HIS A 31 5.899 6.686 -4.517 1.00 0.00 N ATOM 0 H HIS A 31 6.701 3.624 -7.507 1.00 0.00 H new ATOM 0 HA HIS A 31 8.410 5.361 -9.205 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.787 7.388 -8.114 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.314 6.671 -8.738 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.838 5.918 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.963 7.530 -4.802 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.907 6.579 -3.503 1.00 0.00 H new ATOM 448 N CYS A 32 9.987 5.573 -7.233 1.00 0.00 N ATOM 449 CA CYS A 32 11.047 5.344 -6.220 1.00 0.00 C ATOM 450 C CYS A 32 10.741 6.210 -5.026 1.00 0.00 C ATOM 451 O CYS A 32 10.234 7.301 -5.196 1.00 0.00 O ATOM 452 CB CYS A 32 12.428 5.736 -6.753 1.00 0.00 C ATOM 453 SG CYS A 32 13.231 4.519 -7.819 1.00 0.00 S ATOM 0 H CYS A 32 10.210 6.269 -7.944 1.00 0.00 H new ATOM 0 HA CYS A 32 11.064 4.285 -5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.332 6.670 -7.307 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.082 5.935 -5.904 1.00 0.00 H new ATOM 458 N GLY A 33 11.086 5.691 -3.877 1.00 0.00 N ATOM 459 CA GLY A 33 10.844 6.410 -2.602 1.00 0.00 C ATOM 460 C GLY A 33 9.746 7.456 -2.738 1.00 0.00 C ATOM 461 O GLY A 33 8.650 7.135 -3.168 1.00 0.00 O ATOM 0 H GLY A 33 11.534 4.781 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.569 5.694 -1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.766 6.892 -2.277 1.00 0.00 H new ATOM 520 N VAL A 38 15.580 5.695 -0.595 1.00 0.00 N ATOM 521 CA VAL A 38 16.633 4.762 -1.050 1.00 0.00 C ATOM 522 C VAL A 38 15.989 3.407 -1.384 1.00 0.00 C ATOM 523 O VAL A 38 16.597 2.375 -1.172 1.00 0.00 O ATOM 524 CB VAL A 38 17.719 4.543 0.090 1.00 0.00 C ATOM 525 CG1 VAL A 38 18.610 5.737 0.339 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.040 4.213 1.400 1.00 0.00 C ATOM 0 HA VAL A 38 17.120 5.185 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 38 18.343 3.726 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.321 5.502 1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.152 5.983 -0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.001 6.589 0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.794 4.065 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.383 5.034 1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 38 16.453 3.301 1.286 1.00 0.00 H new ATOM 536 N ASN A 39 14.777 3.435 -1.871 1.00 0.00 N ATOM 537 CA ASN A 39 14.060 2.178 -2.233 1.00 0.00 C ATOM 538 C ASN A 39 13.035 2.458 -3.323 1.00 0.00 C ATOM 539 O ASN A 39 12.841 3.598 -3.708 1.00 0.00 O ATOM 540 CB ASN A 39 13.289 1.556 -1.017 1.00 0.00 C ATOM 541 CG ASN A 39 13.934 0.226 -0.623 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.223 0.082 -0.590 1.00 0.00 O flip ATOM 543 ND2 ASN A 39 13.250 -0.729 -0.334 1.00 0.00 N flip ATOM 0 H ASN A 39 14.245 4.290 -2.036 1.00 0.00 H new ATOM 0 HA ASN A 39 14.823 1.476 -2.570 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.307 2.244 -0.172 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.242 1.400 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 39 12.233 -0.651 -0.349 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.690 -1.612 -0.075 1.00 0.00 H new ATOM 550 N CYS A 40 12.404 1.402 -3.784 1.00 0.00 N ATOM 551 CA CYS A 40 11.373 1.536 -4.842 1.00 0.00 C ATOM 552 C CYS A 40 10.062 0.976 -4.300 1.00 0.00 C ATOM 553 O CYS A 40 10.064 0.016 -3.545 1.00 0.00 O ATOM 554 CB CYS A 40 11.743 0.732 -6.107 1.00 0.00 C ATOM 555 SG CYS A 40 11.878 1.606 -7.685 1.00 0.00 S ATOM 0 H CYS A 40 12.567 0.448 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 40 11.292 2.589 -5.110 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.698 0.241 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.998 -0.055 -6.228 1.00 0.00 H new ATOM 560 N TRP A 41 8.982 1.601 -4.708 1.00 0.00 N ATOM 561 CA TRP A 41 7.643 1.164 -4.265 1.00 0.00 C ATOM 562 C TRP A 41 6.667 1.428 -5.405 1.00 0.00 C ATOM 563 O TRP A 41 6.915 2.262 -6.259 1.00 0.00 O ATOM 564 CB TRP A 41 7.164 1.966 -3.041 1.00 0.00 C ATOM 565 CG TRP A 41 8.125 1.860 -1.838 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.338 2.479 -1.717 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.894 1.136 -0.724 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.762 2.084 -0.528 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.966 1.272 0.154 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.801 0.339 -0.383 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.943 0.607 1.382 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.775 -0.325 0.840 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.848 -0.193 1.729 1.00 0.00 C ATOM 0 H TRP A 41 8.984 2.404 -5.337 1.00 0.00 H new ATOM 0 HA TRP A 41 7.691 0.109 -3.995 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.054 3.014 -3.320 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.178 1.610 -2.744 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.831 3.132 -2.422 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.660 2.390 -0.153 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.973 0.237 -1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.772 0.710 2.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.928 -0.941 1.103 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.831 -0.706 2.679 1.00 0.00 H new ATOM 584 N CYS A 42 5.563 0.720 -5.382 1.00 0.00 N ATOM 585 CA CYS A 42 4.577 0.945 -6.458 1.00 0.00 C ATOM 586 C CYS A 42 3.646 2.070 -6.020 1.00 0.00 C ATOM 587 O CYS A 42 3.863 2.689 -4.995 1.00 0.00 O ATOM 588 CB CYS A 42 3.831 -0.373 -6.775 1.00 0.00 C ATOM 589 SG CYS A 42 4.906 -1.581 -7.599 1.00 0.00 S ATOM 0 H CYS A 42 5.316 0.019 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 42 5.063 1.249 -7.385 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.445 -0.802 -5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.972 -0.159 -7.411 1.00 0.00 H new ATOM 594 N GLU A 43 2.653 2.316 -6.824 1.00 0.00 N ATOM 595 CA GLU A 43 1.677 3.401 -6.549 1.00 0.00 C ATOM 596 C GLU A 43 0.267 2.961 -6.944 1.00 0.00 C ATOM 597 O GLU A 43 -0.266 3.408 -7.943 1.00 0.00 O ATOM 598 CB GLU A 43 2.288 4.541 -7.361 1.00 0.00 C ATOM 599 CG GLU A 43 1.803 5.967 -7.087 1.00 0.00 C ATOM 600 CD GLU A 43 2.830 6.929 -7.723 1.00 0.00 C ATOM 601 OE1 GLU A 43 3.633 6.561 -8.573 1.00 0.00 O ATOM 602 OE2 GLU A 43 2.829 8.072 -7.319 1.00 0.00 O ATOM 0 H GLU A 43 2.474 1.796 -7.683 1.00 0.00 H new ATOM 0 HA GLU A 43 1.533 3.691 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.366 4.520 -7.204 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.115 4.328 -8.416 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.812 6.125 -7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.721 6.146 -6.015 1.00 0.00 H new ATOM 609 N THR A 44 -0.265 2.102 -6.134 1.00 0.00 N ATOM 610 CA THR A 44 -1.624 1.543 -6.336 1.00 0.00 C ATOM 611 C THR A 44 -2.708 2.464 -5.757 1.00 0.00 C ATOM 612 O THR A 44 -3.814 2.421 -6.279 1.00 0.00 O ATOM 613 CB THR A 44 -1.617 0.195 -5.636 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.205 0.554 -4.319 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.498 -0.698 -6.112 1.00 0.00 C ATOM 616 OXT THR A 44 -2.348 3.131 -4.807 1.00 0.00 O ATOM 0 H THR A 44 0.207 1.748 -5.302 1.00 0.00 H new ATOM 0 HA THR A 44 -1.858 1.446 -7.396 1.00 0.00 H new ATOM 0 HB THR A 44 -2.571 -0.314 -5.773 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.163 -0.249 -3.759 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.539 -1.648 -5.580 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.605 -0.877 -7.182 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.460 -0.215 -5.919 1.00 0.00 H new