USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -53:sc= 0.942 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -121:sc= 1.16 (180deg=-0.0922) USER MOD Set 2.2: A 27 TYR OH : rot 30:sc= 0.934 USER MOD Single : A 1 ASP N :NH3+ -120:sc= 1.28 (180deg=-0.31) USER MOD Single : A 6 SER OG : rot 9:sc= 1.3 USER MOD Single : A 13 ASN : amide:sc= -4.12! K(o=-4.1!,f=-1.2) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0708 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 19 ASN : amide:sc= -1.15! K(o=-1.2!,f=-0.13) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00262) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= -0.111 (180deg=-0.476) USER MOD Single : A 31 HIS : no HD1:sc= -0.206 K(o=-0.21,f=-4.9!) USER MOD Single : A 39 ASN : amide:sc= -0.0609 X(o=-0.061,f=0) USER MOD Single : A 44 THR OG1 : rot -17:sc= -0.74! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.623 -2.928 -4.813 1.00 0.00 N ATOM 2 CA ASP A 1 5.391 -2.409 -4.170 1.00 0.00 C ATOM 3 C ASP A 1 4.230 -2.387 -5.155 1.00 0.00 C ATOM 4 O ASP A 1 4.323 -1.786 -6.226 1.00 0.00 O ATOM 5 CB ASP A 1 5.650 -0.993 -3.647 1.00 0.00 C ATOM 6 CG ASP A 1 6.616 -0.960 -2.483 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.358 -1.636 -1.466 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.628 -0.236 -2.567 1.00 0.00 O ATOM 0 H1 ASP A 1 6.944 -3.780 -4.311 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.423 -3.166 -5.806 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.367 -2.202 -4.774 1.00 0.00 H new ATOM 0 HA ASP A 1 5.126 -3.068 -3.343 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.044 -0.379 -4.457 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.704 -0.546 -3.340 1.00 0.00 H new ATOM 15 N LYS A 2 3.137 -3.038 -4.786 1.00 0.00 N ATOM 16 CA LYS A 2 1.955 -3.087 -5.635 1.00 0.00 C ATOM 17 C LYS A 2 1.088 -1.853 -5.404 1.00 0.00 C ATOM 18 O LYS A 2 0.790 -1.506 -4.264 1.00 0.00 O ATOM 19 CB LYS A 2 1.148 -4.355 -5.344 1.00 0.00 C ATOM 20 CG LYS A 2 -0.018 -4.580 -6.294 1.00 0.00 C ATOM 21 CD LYS A 2 0.464 -4.892 -7.701 1.00 0.00 C ATOM 22 CE LYS A 2 -0.694 -5.090 -8.665 1.00 0.00 C ATOM 23 NZ LYS A 2 -1.531 -6.268 -8.313 1.00 0.00 N ATOM 0 H LYS A 2 3.044 -3.540 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 2 2.275 -3.103 -6.677 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.814 -5.216 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.767 -4.304 -4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.634 -5.402 -5.928 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.650 -3.692 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.098 -4.079 -8.056 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.079 -5.791 -7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.316 -4.195 -8.670 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.305 -5.214 -9.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.540 -6.937 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.136 -6.735 -7.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.502 -5.956 -8.112 1.00 0.00 H new ATOM 37 N LEU A 3 0.689 -1.195 -6.479 1.00 0.00 N ATOM 38 CA LEU A 3 -0.146 -0.010 -6.373 1.00 0.00 C ATOM 39 C LEU A 3 -1.621 -0.389 -6.426 1.00 0.00 C ATOM 40 O LEU A 3 -2.075 -1.001 -7.395 1.00 0.00 O ATOM 41 CB LEU A 3 0.180 0.971 -7.502 1.00 0.00 C ATOM 42 CG LEU A 3 -0.599 2.287 -7.464 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.409 2.982 -6.127 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.161 3.194 -8.602 1.00 0.00 C ATOM 0 H LEU A 3 0.929 -1.460 -7.434 1.00 0.00 H new ATOM 0 HA LEU A 3 0.058 0.469 -5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.246 1.197 -7.470 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.013 0.480 -8.456 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.659 2.064 -7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.971 3.916 -6.119 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.769 2.336 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.649 3.194 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.724 4.126 -8.562 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.903 3.409 -8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.348 2.698 -9.555 1.00 0.00 H new ATOM 56 N ILE A 4 -2.372 -0.027 -5.395 1.00 0.00 N ATOM 57 CA ILE A 4 -3.795 -0.338 -5.359 1.00 0.00 C ATOM 58 C ILE A 4 -4.643 0.930 -5.437 1.00 0.00 C ATOM 59 O ILE A 4 -5.666 0.958 -6.122 1.00 0.00 O ATOM 60 CB ILE A 4 -4.196 -1.155 -4.109 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.731 -0.462 -2.827 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.627 -2.563 -4.198 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.261 -1.102 -1.562 1.00 0.00 C ATOM 0 H ILE A 4 -2.024 0.478 -4.579 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.989 -0.955 -6.236 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.284 -1.220 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.641 -0.467 -2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.045 0.582 -2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.916 -3.129 -3.312 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.017 -3.057 -5.088 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.540 -2.513 -4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.889 -0.556 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.351 -1.073 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.926 -2.138 -1.510 1.00 0.00 H new ATOM 75 N GLY A 5 -4.220 1.979 -4.739 1.00 0.00 N ATOM 76 CA GLY A 5 -4.971 3.218 -4.758 1.00 0.00 C ATOM 77 C GLY A 5 -4.200 4.391 -4.186 1.00 0.00 C ATOM 78 O GLY A 5 -3.022 4.578 -4.492 1.00 0.00 O ATOM 0 H GLY A 5 -3.377 1.993 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.258 3.446 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.893 3.086 -4.191 1.00 0.00 H new ATOM 82 N SER A 6 -4.868 5.187 -3.362 1.00 0.00 N ATOM 83 CA SER A 6 -4.255 6.359 -2.755 1.00 0.00 C ATOM 84 C SER A 6 -4.556 6.418 -1.258 1.00 0.00 C ATOM 85 O SER A 6 -5.632 6.007 -0.810 1.00 0.00 O ATOM 86 CB SER A 6 -4.766 7.626 -3.452 1.00 0.00 C ATOM 87 OG SER A 6 -4.073 8.783 -3.018 1.00 0.00 O ATOM 0 H SER A 6 -5.842 5.040 -3.098 1.00 0.00 H new ATOM 0 HA SER A 6 -3.174 6.292 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.653 7.518 -4.531 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.831 7.745 -3.254 1.00 0.00 H new ATOM 0 HG SER A 6 -3.306 8.518 -2.468 1.00 0.00 H new ATOM 93 N CYS A 7 -3.594 6.914 -0.490 1.00 0.00 N ATOM 94 CA CYS A 7 -3.739 7.024 0.957 1.00 0.00 C ATOM 95 C CYS A 7 -4.277 8.397 1.352 1.00 0.00 C ATOM 96 O CYS A 7 -5.017 8.526 2.329 1.00 0.00 O ATOM 97 CB CYS A 7 -2.396 6.764 1.640 1.00 0.00 C ATOM 98 SG CYS A 7 -1.633 5.187 1.153 1.00 0.00 S ATOM 0 H CYS A 7 -2.699 7.249 -0.848 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.457 6.273 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.712 7.579 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.539 6.772 2.721 1.00 0.00 H new ATOM 103 N VAL A 8 -3.897 9.415 0.589 1.00 0.00 N ATOM 104 CA VAL A 8 -4.331 10.783 0.848 1.00 0.00 C ATOM 105 C VAL A 8 -5.834 10.923 0.640 1.00 0.00 C ATOM 106 O VAL A 8 -6.380 10.436 -0.351 1.00 0.00 O ATOM 107 CB VAL A 8 -3.602 11.783 -0.073 1.00 0.00 C ATOM 108 CG1 VAL A 8 -3.994 13.217 0.251 1.00 0.00 C ATOM 109 CG2 VAL A 8 -2.097 11.603 0.032 1.00 0.00 C ATOM 0 H VAL A 8 -3.284 9.317 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.085 11.008 1.886 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.906 11.578 -1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.464 13.898 -0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.069 13.340 0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.731 13.441 1.285 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.599 12.316 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.781 11.774 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.830 10.589 -0.265 1.00 0.00 H new ATOM 119 N TRP A 9 -6.497 11.593 1.575 1.00 0.00 N ATOM 120 CA TRP A 9 -7.931 11.796 1.477 1.00 0.00 C ATOM 121 C TRP A 9 -8.230 12.837 0.408 1.00 0.00 C ATOM 122 O TRP A 9 -7.919 14.020 0.568 1.00 0.00 O ATOM 123 CB TRP A 9 -8.508 12.225 2.828 1.00 0.00 C ATOM 124 CG TRP A 9 -10.005 12.200 2.870 1.00 0.00 C ATOM 125 CD1 TRP A 9 -10.829 11.296 2.262 1.00 0.00 C ATOM 126 CD2 TRP A 9 -10.858 13.115 3.563 1.00 0.00 C ATOM 127 NE1 TRP A 9 -12.140 11.597 2.531 1.00 0.00 N ATOM 128 CE2 TRP A 9 -12.185 12.709 3.329 1.00 0.00 C ATOM 129 CE3 TRP A 9 -10.628 14.239 4.359 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -13.275 13.389 3.861 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -11.712 14.912 4.887 1.00 0.00 C ATOM 132 CH2 TRP A 9 -13.020 14.486 4.637 1.00 0.00 C ATOM 0 H TRP A 9 -6.065 12.001 2.404 1.00 0.00 H new ATOM 0 HA TRP A 9 -8.404 10.855 1.194 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.119 11.568 3.606 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.162 13.232 3.059 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.497 10.465 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -12.949 11.077 2.192 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -9.621 14.576 4.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -14.286 13.063 3.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.547 15.783 5.504 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.846 15.034 5.065 1.00 0.00 H new ATOM 143 N GLY A 10 -8.813 12.385 -0.685 1.00 0.00 N ATOM 144 CA GLY A 10 -9.134 13.264 -1.787 1.00 0.00 C ATOM 145 C GLY A 10 -8.818 12.608 -3.111 1.00 0.00 C ATOM 146 O GLY A 10 -8.192 13.213 -3.986 1.00 0.00 O ATOM 0 H GLY A 10 -9.074 11.410 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.191 13.528 -1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.570 14.192 -1.693 1.00 0.00 H new ATOM 150 N ALA A 11 -9.236 11.357 -3.250 1.00 0.00 N ATOM 151 CA ALA A 11 -8.990 10.589 -4.458 1.00 0.00 C ATOM 152 C ALA A 11 -10.033 9.491 -4.621 1.00 0.00 C ATOM 153 O ALA A 11 -10.545 8.965 -3.634 1.00 0.00 O ATOM 154 CB ALA A 11 -7.595 9.985 -4.422 1.00 0.00 C ATOM 0 H ALA A 11 -9.752 10.850 -2.531 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.062 11.262 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.423 9.412 -5.333 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.855 10.782 -4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.505 9.327 -3.557 1.00 0.00 H new ATOM 160 N VAL A 12 -10.347 9.160 -5.869 1.00 0.00 N ATOM 161 CA VAL A 12 -11.334 8.128 -6.166 1.00 0.00 C ATOM 162 C VAL A 12 -10.913 6.791 -5.568 1.00 0.00 C ATOM 163 O VAL A 12 -11.686 6.138 -4.868 1.00 0.00 O ATOM 164 CB VAL A 12 -11.534 7.954 -7.688 1.00 0.00 C ATOM 165 CG1 VAL A 12 -12.562 6.873 -7.975 1.00 0.00 C ATOM 166 CG2 VAL A 12 -11.950 9.269 -8.332 1.00 0.00 C ATOM 0 H VAL A 12 -9.931 9.593 -6.693 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.275 8.451 -5.721 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.582 7.647 -8.121 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -12.687 6.767 -9.053 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -12.222 5.927 -7.554 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.515 7.149 -7.524 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.085 9.123 -9.404 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.887 9.610 -7.891 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.176 10.018 -8.163 1.00 0.00 H new ATOM 176 N ASN A 13 -9.679 6.395 -5.843 1.00 0.00 N ATOM 177 CA ASN A 13 -9.137 5.135 -5.331 1.00 0.00 C ATOM 178 C ASN A 13 -8.675 5.268 -3.877 1.00 0.00 C ATOM 179 O ASN A 13 -7.579 4.837 -3.517 1.00 0.00 O ATOM 180 CB ASN A 13 -7.985 4.632 -6.220 1.00 0.00 C ATOM 181 CG ASN A 13 -6.837 5.624 -6.399 1.00 0.00 C ATOM 182 OD1 ASN A 13 -5.867 5.333 -7.093 1.00 0.00 O ATOM 183 ND2 ASN A 13 -6.923 6.790 -5.775 1.00 0.00 N ATOM 0 H ASN A 13 -9.028 6.927 -6.420 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.942 4.400 -5.357 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.588 3.712 -5.791 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.385 4.379 -7.202 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.171 7.473 -5.865 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.741 7.004 -5.205 1.00 0.00 H new ATOM 190 N TYR A 14 -9.517 5.867 -3.050 1.00 0.00 N ATOM 191 CA TYR A 14 -9.209 6.061 -1.640 1.00 0.00 C ATOM 192 C TYR A 14 -9.130 4.716 -0.922 1.00 0.00 C ATOM 193 O TYR A 14 -9.963 3.834 -1.147 1.00 0.00 O ATOM 194 CB TYR A 14 -10.278 6.943 -0.989 1.00 0.00 C ATOM 195 CG TYR A 14 -9.923 7.413 0.403 1.00 0.00 C ATOM 196 CD1 TYR A 14 -8.725 8.069 0.650 1.00 0.00 C ATOM 197 CD2 TYR A 14 -10.790 7.210 1.469 1.00 0.00 C ATOM 198 CE1 TYR A 14 -8.400 8.507 1.917 1.00 0.00 C ATOM 199 CE2 TYR A 14 -10.473 7.647 2.741 1.00 0.00 C ATOM 200 CZ TYR A 14 -9.276 8.295 2.960 1.00 0.00 C ATOM 201 OH TYR A 14 -8.955 8.738 4.226 1.00 0.00 O ATOM 0 H TYR A 14 -10.427 6.230 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.241 6.555 -1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.451 7.813 -1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.215 6.388 -0.946 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.036 8.239 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.728 6.702 1.301 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.463 9.014 2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.159 7.482 3.559 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.679 8.510 4.846 1.00 0.00 H new ATOM 211 N THR A 15 -8.130 4.553 -0.071 1.00 0.00 N ATOM 212 CA THR A 15 -7.956 3.310 0.667 1.00 0.00 C ATOM 213 C THR A 15 -7.313 3.573 2.019 1.00 0.00 C ATOM 214 O THR A 15 -7.874 3.229 3.062 1.00 0.00 O ATOM 215 CB THR A 15 -7.094 2.303 -0.124 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.590 2.179 -1.462 1.00 0.00 O ATOM 217 CG2 THR A 15 -7.098 0.936 0.547 1.00 0.00 C ATOM 0 H THR A 15 -7.426 5.264 0.127 1.00 0.00 H new ATOM 0 HA THR A 15 -8.946 2.880 0.816 1.00 0.00 H new ATOM 0 HB THR A 15 -6.071 2.677 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.037 1.540 -1.958 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.483 0.245 -0.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.694 1.025 1.556 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.119 0.558 0.597 1.00 0.00 H new ATOM 225 N SER A 16 -6.144 4.196 1.968 1.00 0.00 N ATOM 226 CA SER A 16 -5.352 4.560 3.143 1.00 0.00 C ATOM 227 C SER A 16 -4.794 3.334 3.875 1.00 0.00 C ATOM 228 O SER A 16 -3.597 3.259 4.158 1.00 0.00 O ATOM 229 CB SER A 16 -6.200 5.399 4.088 1.00 0.00 C ATOM 230 OG SER A 16 -6.589 6.617 3.479 1.00 0.00 O ATOM 0 H SER A 16 -5.706 4.471 1.089 1.00 0.00 H new ATOM 0 HA SER A 16 -4.496 5.140 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.086 4.837 4.382 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.638 5.607 4.998 1.00 0.00 H new ATOM 0 HG SER A 16 -5.797 7.076 3.130 1.00 0.00 H new ATOM 236 N ASN A 17 -5.660 2.388 4.177 1.00 0.00 N ATOM 237 CA ASN A 17 -5.271 1.170 4.877 1.00 0.00 C ATOM 238 C ASN A 17 -4.717 0.139 3.906 1.00 0.00 C ATOM 239 O ASN A 17 -5.277 -0.951 3.754 1.00 0.00 O ATOM 240 CB ASN A 17 -6.457 0.582 5.649 1.00 0.00 C ATOM 241 CG ASN A 17 -6.934 1.490 6.766 1.00 0.00 C ATOM 242 OD1 ASN A 17 -7.427 2.591 6.523 1.00 0.00 O ATOM 243 ND2 ASN A 17 -6.784 1.039 8.000 1.00 0.00 N ATOM 0 H ASN A 17 -6.652 2.437 3.947 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.488 1.432 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.280 0.399 4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.171 -0.383 6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.082 1.610 8.791 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.371 0.120 8.161 1.00 0.00 H new ATOM 250 N CYS A 18 -3.624 0.493 3.242 1.00 0.00 N ATOM 251 CA CYS A 18 -2.996 -0.394 2.277 1.00 0.00 C ATOM 252 C CYS A 18 -2.593 -1.700 2.942 1.00 0.00 C ATOM 253 O CYS A 18 -2.850 -2.774 2.417 1.00 0.00 O ATOM 254 CB CYS A 18 -1.749 0.256 1.670 1.00 0.00 C ATOM 255 SG CYS A 18 -1.896 2.045 1.368 1.00 0.00 S ATOM 0 H CYS A 18 -3.155 1.391 3.356 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.721 -0.591 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.904 0.082 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.519 -0.240 0.727 1.00 0.00 H new ATOM 260 N ASN A 19 -1.955 -1.597 4.102 1.00 0.00 N ATOM 261 CA ASN A 19 -1.498 -2.774 4.834 1.00 0.00 C ATOM 262 C ASN A 19 -2.620 -3.788 5.028 1.00 0.00 C ATOM 263 O ASN A 19 -2.438 -4.964 4.733 1.00 0.00 O ATOM 264 CB ASN A 19 -0.911 -2.359 6.188 1.00 0.00 C ATOM 265 CG ASN A 19 -0.105 -3.457 6.874 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.510 -3.220 7.912 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.103 -4.662 6.322 1.00 0.00 N ATOM 0 H ASN A 19 -1.742 -0.709 4.557 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.721 -3.255 4.240 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.271 -1.488 6.044 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.724 -2.053 6.847 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.418 -5.422 6.759 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.623 -4.829 5.460 1.00 0.00 H new ATOM 274 N ALA A 20 -3.766 -3.336 5.515 1.00 0.00 N ATOM 275 CA ALA A 20 -4.900 -4.228 5.743 1.00 0.00 C ATOM 276 C ALA A 20 -5.417 -4.832 4.439 1.00 0.00 C ATOM 277 O ALA A 20 -5.611 -6.043 4.341 1.00 0.00 O ATOM 278 CB ALA A 20 -6.018 -3.486 6.459 1.00 0.00 C ATOM 0 H ALA A 20 -3.938 -2.361 5.760 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.553 -5.048 6.372 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.857 -4.162 6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.655 -3.119 7.419 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.345 -2.644 5.849 1.00 0.00 H new ATOM 284 N GLU A 21 -5.644 -3.980 3.447 1.00 0.00 N ATOM 285 CA GLU A 21 -6.155 -4.417 2.150 1.00 0.00 C ATOM 286 C GLU A 21 -5.186 -5.368 1.439 1.00 0.00 C ATOM 287 O GLU A 21 -5.570 -6.458 1.012 1.00 0.00 O ATOM 288 CB GLU A 21 -6.426 -3.192 1.267 1.00 0.00 C ATOM 289 CG GLU A 21 -6.750 -3.525 -0.183 1.00 0.00 C ATOM 290 CD GLU A 21 -8.147 -4.082 -0.376 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.538 -5.004 0.365 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.848 -3.621 -1.300 1.00 0.00 O ATOM 0 H GLU A 21 -5.482 -2.975 3.515 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.081 -4.965 2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.256 -2.628 1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.553 -2.540 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.639 -2.625 -0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.024 -4.249 -0.553 1.00 0.00 H new ATOM 299 N CYS A 22 -3.942 -4.938 1.300 1.00 0.00 N ATOM 300 CA CYS A 22 -2.923 -5.721 0.622 1.00 0.00 C ATOM 301 C CYS A 22 -2.662 -7.054 1.325 1.00 0.00 C ATOM 302 O CYS A 22 -2.604 -8.101 0.675 1.00 0.00 O ATOM 303 CB CYS A 22 -1.636 -4.904 0.538 1.00 0.00 C ATOM 304 SG CYS A 22 -1.853 -3.242 -0.187 1.00 0.00 S ATOM 0 H CYS A 22 -3.612 -4.040 1.653 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.282 -5.954 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.219 -4.800 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.907 -5.455 -0.056 1.00 0.00 H new ATOM 309 N LYS A 23 -2.509 -7.016 2.646 1.00 0.00 N ATOM 310 CA LYS A 23 -2.254 -8.221 3.426 1.00 0.00 C ATOM 311 C LYS A 23 -3.403 -9.209 3.277 1.00 0.00 C ATOM 312 O LYS A 23 -3.186 -10.413 3.134 1.00 0.00 O ATOM 313 CB LYS A 23 -2.064 -7.841 4.891 1.00 0.00 C ATOM 314 CG LYS A 23 -1.534 -8.952 5.771 1.00 0.00 C ATOM 315 CD LYS A 23 -1.219 -8.414 7.151 1.00 0.00 C ATOM 316 CE LYS A 23 -0.573 -9.463 8.041 1.00 0.00 C ATOM 317 NZ LYS A 23 -1.501 -10.577 8.368 1.00 0.00 N ATOM 0 H LYS A 23 -2.558 -6.160 3.199 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.348 -8.701 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.379 -6.995 4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.020 -7.504 5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.270 -9.753 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.637 -9.383 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.553 -7.556 7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.137 -8.058 7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.310 -9.864 7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.234 -8.993 8.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.020 -11.258 8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.341 -10.199 8.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.792 -11.055 7.491 1.00 0.00 H new ATOM 331 N ARG A 24 -4.623 -8.683 3.297 1.00 0.00 N ATOM 332 CA ARG A 24 -5.823 -9.496 3.154 1.00 0.00 C ATOM 333 C ARG A 24 -5.806 -10.240 1.826 1.00 0.00 C ATOM 334 O ARG A 24 -6.020 -11.453 1.777 1.00 0.00 O ATOM 335 CB ARG A 24 -7.061 -8.606 3.237 1.00 0.00 C ATOM 336 CG ARG A 24 -8.374 -9.367 3.167 1.00 0.00 C ATOM 337 CD ARG A 24 -9.549 -8.481 3.548 1.00 0.00 C ATOM 338 NE ARG A 24 -9.621 -7.271 2.732 1.00 0.00 N ATOM 339 CZ ARG A 24 -10.515 -6.301 2.919 1.00 0.00 C ATOM 340 NH1 ARG A 24 -11.440 -6.422 3.865 1.00 0.00 N ATOM 341 NH2 ARG A 24 -10.491 -5.217 2.154 1.00 0.00 N ATOM 0 H ARG A 24 -4.806 -7.686 3.412 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.850 -10.228 3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.029 -8.042 4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.030 -7.880 2.424 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.519 -9.753 2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.334 -10.228 3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.476 -9.045 3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.466 -8.203 4.599 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.947 -7.163 1.974 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.466 -7.258 4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.124 -5.679 4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.787 -5.125 1.421 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.176 -4.475 2.299 1.00 0.00 H new ATOM 355 N ARG A 25 -5.543 -9.498 0.757 1.00 0.00 N ATOM 356 CA ARG A 25 -5.484 -10.073 -0.585 1.00 0.00 C ATOM 357 C ARG A 25 -4.441 -11.185 -0.652 1.00 0.00 C ATOM 358 O ARG A 25 -4.665 -12.217 -1.283 1.00 0.00 O ATOM 359 CB ARG A 25 -5.158 -9.000 -1.626 1.00 0.00 C ATOM 360 CG ARG A 25 -6.188 -7.889 -1.705 1.00 0.00 C ATOM 361 CD ARG A 25 -5.906 -6.957 -2.869 1.00 0.00 C ATOM 362 NE ARG A 25 -6.793 -5.795 -2.875 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.818 -4.885 -3.849 1.00 0.00 C ATOM 364 NH1 ARG A 25 -6.074 -5.055 -4.937 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.603 -3.818 -3.739 1.00 0.00 N ATOM 0 H ARG A 25 -5.366 -8.494 0.792 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.465 -10.493 -0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.186 -8.565 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.070 -9.472 -2.605 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.183 -8.320 -1.814 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.187 -7.322 -0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.870 -6.621 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.020 -7.503 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.430 -5.673 -2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.484 -5.882 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.093 -4.359 -5.682 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.185 -3.696 -2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.623 -3.121 -4.483 1.00 0.00 H new ATOM 379 N GLY A 26 -3.312 -10.978 0.013 1.00 0.00 N ATOM 380 CA GLY A 26 -2.269 -11.985 0.020 1.00 0.00 C ATOM 381 C GLY A 26 -0.874 -11.404 -0.107 1.00 0.00 C ATOM 382 O GLY A 26 0.101 -12.143 -0.252 1.00 0.00 O ATOM 0 H GLY A 26 -3.100 -10.134 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.333 -12.559 0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.441 -12.682 -0.800 1.00 0.00 H new ATOM 386 N TYR A 27 -0.768 -10.085 -0.050 1.00 0.00 N ATOM 387 CA TYR A 27 0.526 -9.425 -0.156 1.00 0.00 C ATOM 388 C TYR A 27 1.234 -9.425 1.189 1.00 0.00 C ATOM 389 O TYR A 27 0.606 -9.671 2.221 1.00 0.00 O ATOM 390 CB TYR A 27 0.373 -7.994 -0.675 1.00 0.00 C ATOM 391 CG TYR A 27 -0.124 -7.923 -2.099 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.474 -8.057 -2.396 1.00 0.00 C ATOM 393 CD2 TYR A 27 0.760 -7.718 -3.149 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.927 -7.992 -3.697 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.315 -7.652 -4.454 1.00 0.00 C ATOM 396 CZ TYR A 27 -1.028 -7.789 -4.722 1.00 0.00 C ATOM 397 OH TYR A 27 -1.476 -7.727 -6.021 1.00 0.00 O ATOM 0 H TYR A 27 -1.559 -9.452 0.069 1.00 0.00 H new ATOM 0 HA TYR A 27 1.131 -9.983 -0.871 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.319 -7.453 -0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.335 -7.486 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.181 -8.215 -1.595 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.814 -7.608 -2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.980 -8.100 -3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.016 -7.494 -5.260 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.389 -7.372 -6.035 1.00 0.00 H new ATOM 407 N LYS A 28 2.538 -9.159 1.165 1.00 0.00 N ATOM 408 CA LYS A 28 3.351 -9.131 2.382 1.00 0.00 C ATOM 409 C LYS A 28 2.724 -8.209 3.418 1.00 0.00 C ATOM 410 O LYS A 28 2.546 -8.581 4.577 1.00 0.00 O ATOM 411 CB LYS A 28 4.765 -8.639 2.067 1.00 0.00 C ATOM 412 CG LYS A 28 5.434 -9.363 0.912 1.00 0.00 C ATOM 413 CD LYS A 28 5.721 -10.816 1.243 1.00 0.00 C ATOM 414 CE LYS A 28 6.469 -11.495 0.110 1.00 0.00 C ATOM 415 NZ LYS A 28 7.761 -10.821 -0.184 1.00 0.00 N ATOM 0 H LYS A 28 3.058 -8.958 0.311 1.00 0.00 H new ATOM 0 HA LYS A 28 3.399 -10.145 2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.724 -7.574 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.383 -8.751 2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.793 -9.311 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.366 -8.858 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.310 -10.875 2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.785 -11.341 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.654 -12.537 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.848 -11.496 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.371 -11.463 -0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.584 -9.958 -0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.232 -10.569 0.708 1.00 0.00 H new ATOM 429 N GLY A 29 2.383 -7.007 2.981 1.00 0.00 N ATOM 430 CA GLY A 29 1.771 -6.046 3.864 1.00 0.00 C ATOM 431 C GLY A 29 1.444 -4.756 3.150 1.00 0.00 C ATOM 432 O GLY A 29 0.983 -4.770 2.010 1.00 0.00 O ATOM 0 H GLY A 29 2.521 -6.681 2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.859 -6.469 4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.442 -5.840 4.698 1.00 0.00 H new ATOM 436 N GLY A 30 1.704 -3.645 3.806 1.00 0.00 N ATOM 437 CA GLY A 30 1.445 -2.350 3.223 1.00 0.00 C ATOM 438 C GLY A 30 2.109 -1.259 4.022 1.00 0.00 C ATOM 439 O GLY A 30 2.186 -1.347 5.246 1.00 0.00 O ATOM 0 H GLY A 30 2.096 -3.615 4.747 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.811 -2.329 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.370 -2.174 3.182 1.00 0.00 H new ATOM 443 N HIS A 31 2.610 -0.244 3.343 1.00 0.00 N ATOM 444 CA HIS A 31 3.291 0.847 4.026 1.00 0.00 C ATOM 445 C HIS A 31 3.029 2.195 3.366 1.00 0.00 C ATOM 446 O HIS A 31 3.334 3.232 3.952 1.00 0.00 O ATOM 447 CB HIS A 31 4.807 0.588 4.122 1.00 0.00 C ATOM 448 CG HIS A 31 5.505 0.269 2.823 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.873 0.184 2.720 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.026 -0.019 1.585 1.00 0.00 C ATOM 451 CE1 HIS A 31 7.206 -0.141 1.488 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.105 -0.272 0.777 1.00 0.00 N ATOM 0 H HIS A 31 2.561 -0.149 2.329 1.00 0.00 H new ATOM 0 HA HIS A 31 2.878 0.886 5.034 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.279 1.468 4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.972 -0.239 4.813 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.987 -0.044 1.291 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.213 -0.277 1.122 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.062 -0.521 -0.211 1.00 0.00 H new ATOM 461 N CYS A 32 2.472 2.182 2.154 1.00 0.00 N ATOM 462 CA CYS A 32 2.185 3.422 1.431 1.00 0.00 C ATOM 463 C CYS A 32 3.466 4.250 1.315 1.00 0.00 C ATOM 464 O CYS A 32 3.494 5.441 1.620 1.00 0.00 O ATOM 465 CB CYS A 32 1.077 4.218 2.145 1.00 0.00 C ATOM 466 SG CYS A 32 0.359 5.565 1.150 1.00 0.00 S ATOM 0 H CYS A 32 2.212 1.332 1.655 1.00 0.00 H new ATOM 0 HA CYS A 32 1.828 3.182 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.281 3.531 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.484 4.639 3.065 1.00 0.00 H new ATOM 542 N VAL A 38 1.230 9.223 -0.726 1.00 0.00 N ATOM 543 CA VAL A 38 0.207 9.541 -1.707 1.00 0.00 C ATOM 544 C VAL A 38 -0.384 8.275 -2.331 1.00 0.00 C ATOM 545 O VAL A 38 -1.602 8.141 -2.441 1.00 0.00 O ATOM 546 CB VAL A 38 0.743 10.477 -2.819 1.00 0.00 C ATOM 547 CG1 VAL A 38 0.998 11.868 -2.264 1.00 0.00 C ATOM 548 CG2 VAL A 38 2.014 9.924 -3.450 1.00 0.00 C ATOM 0 HA VAL A 38 -0.583 10.067 -1.171 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.019 10.537 -3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.374 12.513 -3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.068 12.280 -1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.735 11.811 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.362 10.606 -4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.784 9.821 -2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.807 8.949 -3.891 1.00 0.00 H new ATOM 558 N ASN A 39 0.475 7.349 -2.740 1.00 0.00 N ATOM 559 CA ASN A 39 0.025 6.106 -3.360 1.00 0.00 C ATOM 560 C ASN A 39 -0.029 4.964 -2.357 1.00 0.00 C ATOM 561 O ASN A 39 0.913 4.749 -1.597 1.00 0.00 O ATOM 562 CB ASN A 39 0.946 5.722 -4.520 1.00 0.00 C ATOM 563 CG ASN A 39 0.849 6.672 -5.695 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.199 6.783 -6.335 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.941 7.358 -5.992 1.00 0.00 N ATOM 0 H ASN A 39 1.488 7.434 -2.654 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.983 6.280 -3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.976 5.697 -4.165 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.699 4.714 -4.854 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.936 8.009 -6.777 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.787 7.236 -5.436 1.00 0.00 H new ATOM 572 N CYS A 40 -1.131 4.225 -2.376 1.00 0.00 N ATOM 573 CA CYS A 40 -1.323 3.083 -1.484 1.00 0.00 C ATOM 574 C CYS A 40 -0.442 1.917 -1.938 1.00 0.00 C ATOM 575 O CYS A 40 -0.889 1.042 -2.681 1.00 0.00 O ATOM 576 CB CYS A 40 -2.799 2.665 -1.490 1.00 0.00 C ATOM 577 SG CYS A 40 -3.499 2.221 0.138 1.00 0.00 S ATOM 0 H CYS A 40 -1.915 4.397 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.039 3.365 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.388 3.481 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.914 1.813 -2.160 1.00 0.00 H new ATOM 582 N TRP A 41 0.820 1.939 -1.527 1.00 0.00 N ATOM 583 CA TRP A 41 1.774 0.907 -1.919 1.00 0.00 C ATOM 584 C TRP A 41 1.719 -0.325 -1.021 1.00 0.00 C ATOM 585 O TRP A 41 1.961 -0.244 0.193 1.00 0.00 O ATOM 586 CB TRP A 41 3.205 1.454 -1.906 1.00 0.00 C ATOM 587 CG TRP A 41 3.447 2.539 -2.906 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.674 3.858 -2.647 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.482 2.395 -4.329 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.851 4.544 -3.822 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.735 3.667 -4.868 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.325 1.313 -5.197 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.833 3.888 -6.239 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.423 1.534 -6.557 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.673 2.812 -7.066 1.00 0.00 C ATOM 0 H TRP A 41 1.208 2.662 -0.921 1.00 0.00 H new ATOM 0 HA TRP A 41 1.490 0.608 -2.928 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.429 1.835 -0.910 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.898 0.635 -2.098 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.709 4.298 -1.661 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.038 5.543 -3.903 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.131 0.323 -4.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.028 4.874 -6.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.304 0.705 -7.239 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.741 2.952 -8.135 1.00 0.00 H new ATOM 606 N CYS A 42 1.460 -1.467 -1.641 1.00 0.00 N ATOM 607 CA CYS A 42 1.433 -2.743 -0.947 1.00 0.00 C ATOM 608 C CYS A 42 2.859 -3.232 -0.782 1.00 0.00 C ATOM 609 O CYS A 42 3.641 -3.158 -1.730 1.00 0.00 O ATOM 610 CB CYS A 42 0.660 -3.792 -1.752 1.00 0.00 C ATOM 611 SG CYS A 42 -1.087 -3.400 -2.052 1.00 0.00 S ATOM 0 H CYS A 42 1.263 -1.534 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 42 0.944 -2.604 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.156 -3.928 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.717 -4.745 -1.226 1.00 0.00 H new ATOM 616 N GLU A 43 3.201 -3.752 0.388 1.00 0.00 N ATOM 617 CA GLU A 43 4.543 -4.268 0.594 1.00 0.00 C ATOM 618 C GLU A 43 4.743 -5.482 -0.301 1.00 0.00 C ATOM 619 O GLU A 43 4.084 -6.508 -0.128 1.00 0.00 O ATOM 620 CB GLU A 43 4.783 -4.619 2.064 1.00 0.00 C ATOM 621 CG GLU A 43 5.053 -3.401 2.933 1.00 0.00 C ATOM 622 CD GLU A 43 5.226 -3.746 4.397 1.00 0.00 C ATOM 623 OE1 GLU A 43 4.227 -4.112 5.049 1.00 0.00 O ATOM 624 OE2 GLU A 43 6.362 -3.657 4.903 1.00 0.00 O ATOM 0 H GLU A 43 2.580 -3.827 1.194 1.00 0.00 H new ATOM 0 HA GLU A 43 5.270 -3.500 0.330 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.912 -5.148 2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.629 -5.303 2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.951 -2.898 2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.229 -2.696 2.826 1.00 0.00 H new ATOM 631 N THR A 44 5.616 -5.334 -1.283 1.00 0.00 N ATOM 632 CA THR A 44 5.898 -6.374 -2.248 1.00 0.00 C ATOM 633 C THR A 44 7.245 -6.095 -2.905 1.00 0.00 C ATOM 634 O THR A 44 7.541 -4.901 -3.149 1.00 0.00 O ATOM 635 CB THR A 44 4.804 -6.425 -3.336 1.00 0.00 C ATOM 636 OG1 THR A 44 3.523 -6.641 -2.732 1.00 0.00 O ATOM 637 CG2 THR A 44 5.088 -7.528 -4.336 1.00 0.00 C ATOM 638 OXT THR A 44 8.004 -7.053 -3.160 1.00 0.00 O ATOM 0 H THR A 44 6.152 -4.479 -1.431 1.00 0.00 H new ATOM 0 HA THR A 44 5.920 -7.333 -1.731 1.00 0.00 H new ATOM 0 HB THR A 44 4.802 -5.471 -3.863 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.644 -6.975 -1.819 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.303 -7.544 -5.093 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.050 -7.346 -4.815 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.115 -8.488 -3.821 1.00 0.00 H new