USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 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 14 TYR OH : rot -38:sc= 1.19! USER MOD Set 1.2: A 16 SER OG : rot -169:sc= 1.06 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -112:sc= 1.15 (180deg=-0.344) USER MOD Set 2.2: A 44 THR OG1 : rot 23:sc= 1.41 USER MOD Single : A 1 ASP N :NH3+ 165:sc= 0.963 (180deg=0.617) USER MOD Single : A 6 SER OG : rot 151:sc= 1.18 USER MOD Single : A 13 ASN : amide:sc= -0.536 K(o=-0.54,f=-4.3!) USER MOD Single : A 15 THR OG1 : rot 83:sc= 1.27 USER MOD Single : A 19 ASN : amide:sc= -1.74 K(o=-1.7,f=-4.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -141:sc= 0.886! (180deg=-0.0296!) USER MOD Single : A 31 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-4.3!) USER MOD Single : A 39 ASN : amide:sc= -1.08 K(o=-1.1,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.524 0.538 -0.099 1.00 0.00 N ATOM 2 CA ASP A 1 2.088 0.488 -1.470 1.00 0.00 C ATOM 3 C ASP A 1 2.540 -0.935 -1.752 1.00 0.00 C ATOM 4 O ASP A 1 2.597 -1.763 -0.865 1.00 0.00 O ATOM 5 CB ASP A 1 3.324 1.438 -1.621 1.00 0.00 C ATOM 6 CG ASP A 1 2.996 2.896 -1.322 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.979 3.059 -0.669 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.791 3.711 -1.758 1.00 0.00 O ATOM 0 H1 ASP A 1 1.445 1.529 0.208 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.582 0.098 -0.095 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.149 0.023 0.553 1.00 0.00 H new ATOM 0 HA ASP A 1 1.318 0.811 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.115 1.105 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.713 1.360 -2.636 1.00 0.00 H new ATOM 15 N LYS A 2 2.854 -1.153 -2.995 1.00 0.00 N ATOM 16 CA LYS A 2 3.311 -2.463 -3.487 1.00 0.00 C ATOM 17 C LYS A 2 4.789 -2.368 -3.862 1.00 0.00 C ATOM 18 O LYS A 2 5.121 -1.903 -4.935 1.00 0.00 O ATOM 19 CB LYS A 2 2.424 -2.762 -4.671 1.00 0.00 C ATOM 20 CG LYS A 2 1.149 -3.560 -4.342 1.00 0.00 C ATOM 21 CD LYS A 2 0.276 -2.869 -3.280 1.00 0.00 C ATOM 22 CE LYS A 2 -1.042 -3.667 -3.140 1.00 0.00 C ATOM 23 NZ LYS A 2 -2.210 -2.743 -3.116 1.00 0.00 N ATOM 0 H LYS A 2 2.807 -0.435 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 2 3.238 -3.262 -2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.135 -1.820 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.003 -3.318 -5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.566 -3.698 -5.253 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.427 -4.553 -3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.800 -2.830 -2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.067 -1.840 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.141 -4.366 -3.970 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.020 -4.259 -2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.646 -2.759 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.893 -1.777 -3.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.908 -3.047 -3.825 1.00 0.00 H new ATOM 37 N LEU A 3 5.629 -2.799 -2.960 1.00 0.00 N ATOM 38 CA LEU A 3 7.098 -2.757 -3.211 1.00 0.00 C ATOM 39 C LEU A 3 7.407 -3.522 -4.501 1.00 0.00 C ATOM 40 O LEU A 3 6.596 -4.302 -4.974 1.00 0.00 O ATOM 41 CB LEU A 3 7.818 -3.395 -1.967 1.00 0.00 C ATOM 42 CG LEU A 3 9.377 -3.127 -1.928 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.841 -3.156 -0.492 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.168 -4.232 -2.585 1.00 0.00 C ATOM 0 H LEU A 3 5.358 -3.181 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 3 7.455 -1.735 -3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.368 -3.001 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.643 -4.471 -1.969 1.00 0.00 H new ATOM 0 HG LEU A 3 9.536 -2.176 -2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.915 -2.972 -0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.320 -2.384 0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.624 -4.133 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.232 -4.000 -2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.976 -5.173 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.869 -4.322 -3.629 1.00 0.00 H new ATOM 56 N ILE A 4 8.565 -3.246 -5.025 1.00 0.00 N ATOM 57 CA ILE A 4 9.002 -3.931 -6.267 1.00 0.00 C ATOM 58 C ILE A 4 10.458 -4.351 -6.127 1.00 0.00 C ATOM 59 O ILE A 4 10.806 -5.445 -6.538 1.00 0.00 O ATOM 60 CB ILE A 4 8.806 -3.002 -7.504 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.403 -1.588 -7.305 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.322 -2.887 -7.734 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.387 -0.865 -8.631 1.00 0.00 C ATOM 0 H ILE A 4 9.230 -2.573 -4.644 1.00 0.00 H new ATOM 0 HA ILE A 4 8.391 -4.820 -6.421 1.00 0.00 H new ATOM 0 HB ILE A 4 9.330 -3.438 -8.355 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.825 -1.034 -6.566 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.422 -1.658 -6.925 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.136 -2.243 -8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.906 -3.876 -7.924 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.849 -2.458 -6.851 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.805 0.134 -8.506 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.983 -1.420 -9.355 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.361 -0.786 -8.990 1.00 0.00 H new ATOM 75 N GLY A 5 11.251 -3.479 -5.555 1.00 0.00 N ATOM 76 CA GLY A 5 12.694 -3.784 -5.368 1.00 0.00 C ATOM 77 C GLY A 5 13.419 -2.568 -4.789 1.00 0.00 C ATOM 78 O GLY A 5 12.848 -1.782 -4.046 1.00 0.00 O ATOM 0 H GLY A 5 10.955 -2.566 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.809 -4.638 -4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.141 -4.063 -6.322 1.00 0.00 H new ATOM 82 N SER A 6 14.663 -2.447 -5.158 1.00 0.00 N ATOM 83 CA SER A 6 15.478 -1.335 -4.677 1.00 0.00 C ATOM 84 C SER A 6 15.443 -0.192 -5.689 1.00 0.00 C ATOM 85 O SER A 6 14.679 -0.229 -6.633 1.00 0.00 O ATOM 86 CB SER A 6 16.821 -1.931 -4.478 1.00 0.00 C ATOM 87 OG SER A 6 16.566 -2.993 -3.565 1.00 0.00 O ATOM 0 H SER A 6 15.144 -3.092 -5.785 1.00 0.00 H new ATOM 0 HA SER A 6 15.126 -0.886 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.244 -2.296 -5.414 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.527 -1.208 -4.070 1.00 0.00 H new ATOM 0 HG SER A 6 17.218 -3.711 -3.707 1.00 0.00 H new ATOM 93 N CYS A 7 16.257 0.804 -5.448 1.00 0.00 N ATOM 94 CA CYS A 7 16.342 1.989 -6.341 1.00 0.00 C ATOM 95 C CYS A 7 17.751 2.588 -6.213 1.00 0.00 C ATOM 96 O CYS A 7 17.927 3.792 -6.278 1.00 0.00 O ATOM 97 CB CYS A 7 15.248 3.033 -5.917 1.00 0.00 C ATOM 98 SG CYS A 7 15.301 4.658 -6.719 1.00 0.00 S ATOM 0 H CYS A 7 16.883 0.841 -4.644 1.00 0.00 H new ATOM 0 HA CYS A 7 16.164 1.709 -7.379 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.269 2.593 -6.108 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.325 3.185 -4.840 1.00 0.00 H new ATOM 103 N VAL A 8 18.715 1.717 -6.031 1.00 0.00 N ATOM 104 CA VAL A 8 20.132 2.155 -5.894 1.00 0.00 C ATOM 105 C VAL A 8 20.972 1.385 -6.896 1.00 0.00 C ATOM 106 O VAL A 8 20.934 0.166 -6.926 1.00 0.00 O ATOM 107 CB VAL A 8 20.641 1.888 -4.415 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.113 1.546 -4.338 1.00 0.00 C ATOM 109 CG2 VAL A 8 20.505 3.190 -3.666 1.00 0.00 C ATOM 0 H VAL A 8 18.573 0.709 -5.971 1.00 0.00 H new ATOM 0 HA VAL A 8 20.217 3.223 -6.092 1.00 0.00 H new ATOM 0 HB VAL A 8 20.060 1.056 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.393 1.376 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.308 0.644 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.700 2.371 -4.742 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.844 3.056 -2.639 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.112 3.954 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.461 3.502 -3.665 1.00 0.00 H new ATOM 119 N TRP A 9 21.713 2.132 -7.673 1.00 0.00 N ATOM 120 CA TRP A 9 22.586 1.505 -8.699 1.00 0.00 C ATOM 121 C TRP A 9 23.831 0.987 -7.970 1.00 0.00 C ATOM 122 O TRP A 9 24.945 1.400 -8.222 1.00 0.00 O ATOM 123 CB TRP A 9 23.002 2.554 -9.795 1.00 0.00 C ATOM 124 CG TRP A 9 22.921 1.795 -11.124 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.801 1.753 -11.889 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.883 1.035 -11.697 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.148 0.960 -12.880 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.376 0.476 -12.865 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.193 0.749 -11.319 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.160 -0.358 -13.653 1.00 0.00 C ATOM 131 CZ3 TRP A 9 25.986 -0.089 -12.105 1.00 0.00 C ATOM 132 CH2 TRP A 9 25.468 -0.643 -13.273 1.00 0.00 C ATOM 0 H TRP A 9 21.748 3.151 -7.638 1.00 0.00 H new ATOM 0 HA TRP A 9 22.059 0.696 -9.205 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.333 3.415 -9.791 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.009 2.932 -9.617 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.856 2.249 -11.725 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.495 0.729 -13.629 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.597 1.178 -10.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.755 -0.784 -14.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.001 -0.308 -11.807 1.00 0.00 H new ATOM 0 HH2 TRP A 9 26.080 -1.292 -13.882 1.00 0.00 H new ATOM 143 N GLY A 10 23.585 0.069 -7.074 1.00 0.00 N ATOM 144 CA GLY A 10 24.672 -0.547 -6.268 1.00 0.00 C ATOM 145 C GLY A 10 24.113 -1.258 -5.038 1.00 0.00 C ATOM 146 O GLY A 10 24.643 -1.118 -3.950 1.00 0.00 O ATOM 0 H GLY A 10 22.652 -0.286 -6.864 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.225 -1.258 -6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.378 0.223 -5.957 1.00 0.00 H new ATOM 150 N ALA A 11 23.054 -1.996 -5.251 1.00 0.00 N ATOM 151 CA ALA A 11 22.394 -2.756 -4.161 1.00 0.00 C ATOM 152 C ALA A 11 21.677 -3.974 -4.755 1.00 0.00 C ATOM 153 O ALA A 11 21.675 -4.181 -5.955 1.00 0.00 O ATOM 154 CB ALA A 11 21.401 -1.846 -3.476 1.00 0.00 C ATOM 0 H ALA A 11 22.611 -2.102 -6.164 1.00 0.00 H new ATOM 0 HA ALA A 11 23.131 -3.103 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.906 -2.389 -2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.923 -0.982 -3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.657 -1.510 -4.198 1.00 0.00 H new ATOM 160 N VAL A 12 21.075 -4.727 -3.869 1.00 0.00 N ATOM 161 CA VAL A 12 20.332 -5.953 -4.271 1.00 0.00 C ATOM 162 C VAL A 12 18.981 -5.512 -4.834 1.00 0.00 C ATOM 163 O VAL A 12 18.579 -4.373 -4.670 1.00 0.00 O ATOM 164 CB VAL A 12 20.106 -6.879 -3.030 1.00 0.00 C ATOM 165 CG1 VAL A 12 19.888 -8.316 -3.444 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.247 -6.809 -2.043 1.00 0.00 C ATOM 0 H VAL A 12 21.069 -4.537 -2.867 1.00 0.00 H new ATOM 0 HA VAL A 12 20.899 -6.511 -5.016 1.00 0.00 H new ATOM 0 HB VAL A 12 19.207 -6.507 -2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 12 19.734 -8.931 -2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.010 -8.380 -4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.762 -8.675 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.041 -7.470 -1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.170 -7.121 -2.531 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.355 -5.786 -1.683 1.00 0.00 H new ATOM 176 N ASN A 13 18.308 -6.443 -5.464 1.00 0.00 N ATOM 177 CA ASN A 13 16.980 -6.182 -6.093 1.00 0.00 C ATOM 178 C ASN A 13 17.020 -4.820 -6.796 1.00 0.00 C ATOM 179 O ASN A 13 16.015 -4.144 -6.901 1.00 0.00 O ATOM 180 CB ASN A 13 15.862 -6.179 -5.027 1.00 0.00 C ATOM 181 CG ASN A 13 15.723 -7.547 -4.355 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.680 -8.112 -3.876 1.00 0.00 O ATOM 183 ND2 ASN A 13 14.562 -8.130 -4.287 1.00 0.00 N ATOM 0 H ASN A 13 18.637 -7.403 -5.570 1.00 0.00 H new ATOM 0 HA ASN A 13 16.768 -6.972 -6.814 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.079 -5.423 -4.273 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.915 -5.903 -5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.475 -9.042 -3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.739 -7.675 -4.683 1.00 0.00 H new ATOM 190 N TYR A 14 18.203 -4.479 -7.244 1.00 0.00 N ATOM 191 CA TYR A 14 18.413 -3.197 -7.948 1.00 0.00 C ATOM 192 C TYR A 14 17.402 -3.050 -9.092 1.00 0.00 C ATOM 193 O TYR A 14 17.180 -3.999 -9.824 1.00 0.00 O ATOM 194 CB TYR A 14 19.894 -3.192 -8.464 1.00 0.00 C ATOM 195 CG TYR A 14 20.018 -2.473 -9.822 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.808 -1.118 -9.934 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.316 -3.194 -10.966 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.890 -0.504 -11.167 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.395 -2.567 -12.197 1.00 0.00 C ATOM 200 CZ TYR A 14 20.182 -1.213 -12.310 1.00 0.00 C ATOM 201 OH TYR A 14 20.244 -0.585 -13.542 1.00 0.00 O ATOM 0 H TYR A 14 19.041 -5.052 -7.145 1.00 0.00 H new ATOM 0 HA TYR A 14 18.255 -2.346 -7.285 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.534 -2.700 -7.731 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.250 -4.218 -8.561 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.579 -0.534 -9.055 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.489 -4.258 -10.897 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.721 0.560 -11.237 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.626 -3.147 -13.078 1.00 0.00 H new ATOM 0 HH TYR A 14 19.543 0.097 -13.597 1.00 0.00 H new ATOM 211 N THR A 15 16.836 -1.869 -9.193 1.00 0.00 N ATOM 212 CA THR A 15 15.850 -1.616 -10.279 1.00 0.00 C ATOM 213 C THR A 15 16.354 -0.463 -11.148 1.00 0.00 C ATOM 214 O THR A 15 17.360 0.161 -10.872 1.00 0.00 O ATOM 215 CB THR A 15 14.425 -1.274 -9.724 1.00 0.00 C ATOM 216 OG1 THR A 15 13.629 -1.440 -10.902 1.00 0.00 O ATOM 217 CG2 THR A 15 14.183 0.194 -9.471 1.00 0.00 C ATOM 0 H THR A 15 17.016 -1.079 -8.573 1.00 0.00 H new ATOM 0 HA THR A 15 15.756 -2.530 -10.866 1.00 0.00 H new ATOM 0 HB THR A 15 14.251 -1.849 -8.815 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.410 -2.388 -11.018 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.172 0.336 -9.089 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.902 0.560 -8.739 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.299 0.748 -10.403 1.00 0.00 H new ATOM 225 N SER A 16 15.598 -0.229 -12.182 1.00 0.00 N ATOM 226 CA SER A 16 15.912 0.841 -13.165 1.00 0.00 C ATOM 227 C SER A 16 14.649 1.540 -13.635 1.00 0.00 C ATOM 228 O SER A 16 14.547 2.750 -13.637 1.00 0.00 O ATOM 229 CB SER A 16 16.616 0.224 -14.394 1.00 0.00 C ATOM 230 OG SER A 16 17.985 0.597 -14.290 1.00 0.00 O ATOM 0 H SER A 16 14.748 -0.753 -12.392 1.00 0.00 H new ATOM 0 HA SER A 16 16.560 1.568 -12.675 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.507 -0.860 -14.403 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.180 0.596 -15.321 1.00 0.00 H new ATOM 0 HG SER A 16 18.447 0.383 -15.127 1.00 0.00 H new ATOM 236 N ASP A 17 13.719 0.728 -14.036 1.00 0.00 N ATOM 237 CA ASP A 17 12.421 1.222 -14.538 1.00 0.00 C ATOM 238 C ASP A 17 11.335 0.905 -13.527 1.00 0.00 C ATOM 239 O ASP A 17 10.498 0.067 -13.773 1.00 0.00 O ATOM 240 CB ASP A 17 12.172 0.543 -15.923 1.00 0.00 C ATOM 241 CG ASP A 17 12.337 -0.990 -15.831 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.433 -1.411 -15.486 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.361 -1.667 -16.105 1.00 0.00 O ATOM 0 H ASP A 17 13.811 -0.288 -14.035 1.00 0.00 H new ATOM 0 HA ASP A 17 12.417 2.304 -14.671 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.168 0.783 -16.273 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.870 0.943 -16.658 1.00 0.00 H new ATOM 248 N CYS A 18 11.403 1.586 -12.408 1.00 0.00 N ATOM 249 CA CYS A 18 10.398 1.387 -11.320 1.00 0.00 C ATOM 250 C CYS A 18 9.033 1.184 -11.994 1.00 0.00 C ATOM 251 O CYS A 18 8.398 0.163 -11.815 1.00 0.00 O ATOM 252 CB CYS A 18 10.484 2.640 -10.395 1.00 0.00 C ATOM 253 SG CYS A 18 9.822 2.608 -8.707 1.00 0.00 S ATOM 0 H CYS A 18 12.122 2.280 -12.202 1.00 0.00 H new ATOM 0 HA CYS A 18 10.573 0.511 -10.695 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.538 2.908 -10.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.985 3.456 -10.917 1.00 0.00 H new ATOM 258 N ASN A 19 8.633 2.164 -12.763 1.00 0.00 N ATOM 259 CA ASN A 19 7.338 2.103 -13.492 1.00 0.00 C ATOM 260 C ASN A 19 7.193 0.726 -14.155 1.00 0.00 C ATOM 261 O ASN A 19 6.190 0.058 -14.008 1.00 0.00 O ATOM 262 CB ASN A 19 7.334 3.214 -14.548 1.00 0.00 C ATOM 263 CG ASN A 19 5.960 3.317 -15.194 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.451 2.397 -15.793 1.00 0.00 O ATOM 265 ND2 ASN A 19 5.297 4.429 -15.110 1.00 0.00 N ATOM 0 H ASN A 19 9.164 3.021 -12.917 1.00 0.00 H new ATOM 0 HA ASN A 19 6.500 2.245 -12.809 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.600 4.165 -14.087 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.087 3.007 -15.308 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.376 4.508 -15.542 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.697 5.225 -14.612 1.00 0.00 H new ATOM 272 N GLY A 20 8.227 0.351 -14.864 1.00 0.00 N ATOM 273 CA GLY A 20 8.241 -0.956 -15.576 1.00 0.00 C ATOM 274 C GLY A 20 8.120 -2.086 -14.574 1.00 0.00 C ATOM 275 O GLY A 20 7.151 -2.807 -14.566 1.00 0.00 O ATOM 0 H GLY A 20 9.074 0.907 -14.979 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.418 -1.001 -16.290 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.164 -1.060 -16.146 1.00 0.00 H new ATOM 279 N GLU A 21 9.104 -2.219 -13.748 1.00 0.00 N ATOM 280 CA GLU A 21 9.173 -3.256 -12.684 1.00 0.00 C ATOM 281 C GLU A 21 7.780 -3.386 -12.031 1.00 0.00 C ATOM 282 O GLU A 21 7.330 -4.459 -11.670 1.00 0.00 O ATOM 283 CB GLU A 21 10.281 -2.709 -11.762 1.00 0.00 C ATOM 284 CG GLU A 21 10.792 -3.599 -10.603 1.00 0.00 C ATOM 285 CD GLU A 21 11.851 -4.618 -11.022 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.893 -4.118 -11.397 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.546 -5.799 -10.926 1.00 0.00 O ATOM 0 H GLU A 21 9.922 -1.610 -13.766 1.00 0.00 H new ATOM 0 HA GLU A 21 9.414 -4.270 -13.004 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.137 -2.458 -12.388 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.919 -1.777 -11.328 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.206 -2.960 -9.823 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.946 -4.129 -10.165 1.00 0.00 H new ATOM 294 N CYS A 22 7.132 -2.262 -11.902 1.00 0.00 N ATOM 295 CA CYS A 22 5.780 -2.205 -11.289 1.00 0.00 C ATOM 296 C CYS A 22 4.773 -2.730 -12.294 1.00 0.00 C ATOM 297 O CYS A 22 3.900 -3.487 -11.916 1.00 0.00 O ATOM 298 CB CYS A 22 5.421 -0.747 -10.891 1.00 0.00 C ATOM 299 SG CYS A 22 5.823 -0.201 -9.208 1.00 0.00 S ATOM 0 H CYS A 22 7.495 -1.358 -12.205 1.00 0.00 H new ATOM 0 HA CYS A 22 5.764 -2.816 -10.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.923 -0.077 -11.589 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.349 -0.615 -11.038 1.00 0.00 H new ATOM 304 N LEU A 23 4.905 -2.315 -13.525 1.00 0.00 N ATOM 305 CA LEU A 23 3.998 -2.760 -14.597 1.00 0.00 C ATOM 306 C LEU A 23 4.155 -4.271 -14.758 1.00 0.00 C ATOM 307 O LEU A 23 3.219 -4.952 -15.131 1.00 0.00 O ATOM 308 CB LEU A 23 4.386 -2.045 -15.878 1.00 0.00 C ATOM 309 CG LEU A 23 3.797 -0.612 -15.990 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.390 0.043 -17.216 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.299 -0.658 -16.176 1.00 0.00 C ATOM 0 H LEU A 23 5.630 -1.666 -13.831 1.00 0.00 H new ATOM 0 HA LEU A 23 2.959 -2.530 -14.360 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.473 -1.988 -15.938 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.050 -2.635 -16.730 1.00 0.00 H new ATOM 0 HG LEU A 23 4.030 -0.063 -15.078 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.992 1.053 -17.318 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.474 0.089 -17.115 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.132 -0.540 -18.100 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.910 0.358 -16.252 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.062 -1.206 -17.088 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.842 -1.159 -15.323 1.00 0.00 H new ATOM 323 N LEU A 24 5.344 -4.744 -14.471 1.00 0.00 N ATOM 324 CA LEU A 24 5.656 -6.188 -14.576 1.00 0.00 C ATOM 325 C LEU A 24 4.807 -6.967 -13.567 1.00 0.00 C ATOM 326 O LEU A 24 4.432 -8.101 -13.783 1.00 0.00 O ATOM 327 CB LEU A 24 7.156 -6.316 -14.298 1.00 0.00 C ATOM 328 CG LEU A 24 7.935 -6.739 -15.557 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.415 -6.637 -15.274 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.621 -8.174 -15.903 1.00 0.00 C ATOM 0 H LEU A 24 6.126 -4.167 -14.161 1.00 0.00 H new ATOM 0 HA LEU A 24 5.425 -6.600 -15.558 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.541 -5.363 -13.935 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.318 -7.048 -13.507 1.00 0.00 H new ATOM 0 HG LEU A 24 7.651 -6.089 -16.385 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.976 -6.935 -16.160 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.666 -5.609 -15.014 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.673 -7.294 -14.443 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.177 -8.463 -16.795 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.906 -8.819 -15.072 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.553 -8.277 -16.092 1.00 0.00 H new ATOM 342 N ARG A 25 4.564 -6.312 -12.476 1.00 0.00 N ATOM 343 CA ARG A 25 3.747 -6.889 -11.375 1.00 0.00 C ATOM 344 C ARG A 25 2.262 -6.506 -11.535 1.00 0.00 C ATOM 345 O ARG A 25 1.441 -6.830 -10.696 1.00 0.00 O ATOM 346 CB ARG A 25 4.406 -6.365 -10.042 1.00 0.00 C ATOM 347 CG ARG A 25 5.632 -7.292 -9.674 1.00 0.00 C ATOM 348 CD ARG A 25 6.649 -6.652 -8.659 1.00 0.00 C ATOM 349 NE ARG A 25 7.539 -5.739 -9.432 1.00 0.00 N ATOM 350 CZ ARG A 25 8.774 -6.040 -9.730 1.00 0.00 C ATOM 351 NH1 ARG A 25 9.750 -6.125 -8.868 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.959 -6.244 -10.993 1.00 0.00 N ATOM 0 H ARG A 25 4.908 -5.369 -12.292 1.00 0.00 H new ATOM 0 HA ARG A 25 3.742 -7.979 -11.377 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.738 -5.334 -10.166 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.675 -6.370 -9.234 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.254 -8.223 -9.252 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.165 -7.550 -10.589 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.119 -6.103 -7.881 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.233 -7.426 -8.162 1.00 0.00 H new ATOM 0 HE ARG A 25 7.167 -4.841 -9.741 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.573 -5.950 -7.879 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.689 -6.366 -9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.177 -6.163 -11.643 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.887 -6.486 -11.340 1.00 0.00 H new ATOM 366 N GLY A 26 1.973 -5.828 -12.621 1.00 0.00 N ATOM 367 CA GLY A 26 0.571 -5.399 -12.900 1.00 0.00 C ATOM 368 C GLY A 26 0.214 -4.162 -12.086 1.00 0.00 C ATOM 369 O GLY A 26 -0.940 -3.780 -12.002 1.00 0.00 O ATOM 0 H GLY A 26 2.655 -5.553 -13.328 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.455 -5.187 -13.963 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.117 -6.209 -12.660 1.00 0.00 H new ATOM 373 N TYR A 27 1.230 -3.564 -11.526 1.00 0.00 N ATOM 374 CA TYR A 27 1.035 -2.352 -10.700 1.00 0.00 C ATOM 375 C TYR A 27 1.125 -1.106 -11.584 1.00 0.00 C ATOM 376 O TYR A 27 1.510 -1.160 -12.737 1.00 0.00 O ATOM 377 CB TYR A 27 2.122 -2.290 -9.620 1.00 0.00 C ATOM 378 CG TYR A 27 2.059 -3.447 -8.604 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.869 -4.023 -8.202 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.231 -3.906 -8.040 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.862 -5.027 -7.257 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.222 -4.910 -7.094 1.00 0.00 C ATOM 383 CZ TYR A 27 2.034 -5.477 -6.692 1.00 0.00 C ATOM 384 OH TYR A 27 1.995 -6.452 -5.716 1.00 0.00 O ATOM 0 H TYR A 27 2.198 -3.873 -11.611 1.00 0.00 H new ATOM 0 HA TYR A 27 0.053 -2.391 -10.229 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.100 -2.295 -10.102 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.035 -1.344 -9.085 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.062 -3.684 -8.631 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.172 -3.472 -8.344 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.077 -5.467 -6.955 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.152 -5.253 -6.666 1.00 0.00 H new ATOM 0 HH TYR A 27 2.907 -6.658 -5.423 1.00 0.00 H new ATOM 394 N LYS A 28 0.761 -0.013 -10.972 1.00 0.00 N ATOM 395 CA LYS A 28 0.767 1.303 -11.655 1.00 0.00 C ATOM 396 C LYS A 28 2.173 1.887 -11.565 1.00 0.00 C ATOM 397 O LYS A 28 2.913 1.556 -10.660 1.00 0.00 O ATOM 398 CB LYS A 28 -0.214 2.252 -10.931 1.00 0.00 C ATOM 399 CG LYS A 28 -1.708 1.793 -11.005 1.00 0.00 C ATOM 400 CD LYS A 28 -2.474 2.244 -9.715 1.00 0.00 C ATOM 401 CE LYS A 28 -2.389 3.790 -9.468 1.00 0.00 C ATOM 402 NZ LYS A 28 -2.926 4.144 -8.110 1.00 0.00 N ATOM 0 H LYS A 28 0.452 0.019 -10.000 1.00 0.00 H new ATOM 0 HA LYS A 28 0.469 1.187 -12.697 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.080 2.334 -9.885 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.128 3.248 -11.365 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.184 2.219 -11.888 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.759 0.709 -11.107 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.521 1.951 -9.798 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.064 1.720 -8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.353 4.120 -9.552 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.955 4.317 -10.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.466 5.031 -8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.548 3.382 -7.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.136 4.265 -7.445 1.00 0.00 H new ATOM 416 N GLY A 29 2.470 2.739 -12.512 1.00 0.00 N ATOM 417 CA GLY A 29 3.794 3.413 -12.573 1.00 0.00 C ATOM 418 C GLY A 29 4.316 3.701 -11.164 1.00 0.00 C ATOM 419 O GLY A 29 3.923 4.691 -10.579 1.00 0.00 O ATOM 0 H GLY A 29 1.831 3.000 -13.263 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.505 2.783 -13.108 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.709 4.344 -13.133 1.00 0.00 H new ATOM 423 N GLY A 30 5.159 2.821 -10.684 1.00 0.00 N ATOM 424 CA GLY A 30 5.738 2.987 -9.332 1.00 0.00 C ATOM 425 C GLY A 30 6.702 4.154 -9.297 1.00 0.00 C ATOM 426 O GLY A 30 6.807 4.926 -10.235 1.00 0.00 O ATOM 0 H GLY A 30 5.469 1.988 -11.184 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.940 3.148 -8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.256 2.074 -9.039 1.00 0.00 H new ATOM 430 N HIS A 31 7.386 4.234 -8.186 1.00 0.00 N ATOM 431 CA HIS A 31 8.372 5.329 -7.968 1.00 0.00 C ATOM 432 C HIS A 31 9.335 4.964 -6.836 1.00 0.00 C ATOM 433 O HIS A 31 9.115 4.000 -6.124 1.00 0.00 O ATOM 434 CB HIS A 31 7.616 6.605 -7.527 1.00 0.00 C ATOM 435 CG HIS A 31 6.978 6.281 -6.121 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.966 5.464 -5.948 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.304 6.710 -4.819 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.643 5.343 -4.695 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.460 6.102 -4.023 1.00 0.00 N ATOM 0 H HIS A 31 7.301 3.577 -7.411 1.00 0.00 H new ATOM 0 HA HIS A 31 8.922 5.486 -8.896 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.295 7.455 -7.459 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.846 6.870 -8.251 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.488 4.980 -6.708 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.087 7.398 -4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.850 4.731 -4.290 1.00 0.00 H new ATOM 448 N CYS A 32 10.344 5.781 -6.684 1.00 0.00 N ATOM 449 CA CYS A 32 11.322 5.521 -5.602 1.00 0.00 C ATOM 450 C CYS A 32 10.826 6.307 -4.390 1.00 0.00 C ATOM 451 O CYS A 32 10.160 7.310 -4.563 1.00 0.00 O ATOM 452 CB CYS A 32 12.702 5.997 -6.049 1.00 0.00 C ATOM 453 SG CYS A 32 13.452 5.074 -7.413 1.00 0.00 S ATOM 0 H CYS A 32 10.527 6.605 -7.257 1.00 0.00 H new ATOM 0 HA CYS A 32 11.408 4.462 -5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.627 7.044 -6.342 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.375 5.954 -5.193 1.00 0.00 H new ATOM 458 N GLY A 33 11.155 5.799 -3.227 1.00 0.00 N ATOM 459 CA GLY A 33 10.748 6.455 -1.950 1.00 0.00 C ATOM 460 C GLY A 33 10.403 7.930 -2.135 1.00 0.00 C ATOM 461 O GLY A 33 9.272 8.267 -2.449 1.00 0.00 O ATOM 0 H GLY A 33 11.697 4.943 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.886 5.933 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.556 6.362 -1.224 1.00 0.00 H new ATOM 520 N VAL A 38 16.473 4.453 -2.603 1.00 0.00 N ATOM 521 CA VAL A 38 17.067 3.170 -2.177 1.00 0.00 C ATOM 522 C VAL A 38 16.065 2.044 -2.426 1.00 0.00 C ATOM 523 O VAL A 38 16.434 0.999 -2.935 1.00 0.00 O ATOM 524 CB VAL A 38 17.468 3.343 -0.679 1.00 0.00 C ATOM 525 CG1 VAL A 38 16.338 3.156 0.303 1.00 0.00 C ATOM 526 CG2 VAL A 38 18.628 2.433 -0.364 1.00 0.00 C ATOM 0 HA VAL A 38 17.959 2.900 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 38 17.762 4.385 -0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.711 3.295 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.555 3.887 0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 38 15.930 2.150 0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.910 2.552 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 38 18.339 1.398 -0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.475 2.690 -1.000 1.00 0.00 H new ATOM 536 N ASN A 39 14.831 2.286 -2.053 1.00 0.00 N ATOM 537 CA ASN A 39 13.743 1.288 -2.235 1.00 0.00 C ATOM 538 C ASN A 39 12.646 1.885 -3.105 1.00 0.00 C ATOM 539 O ASN A 39 12.275 3.034 -2.909 1.00 0.00 O ATOM 540 CB ASN A 39 13.052 0.922 -0.916 1.00 0.00 C ATOM 541 CG ASN A 39 14.016 0.329 0.090 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.265 0.920 1.118 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.579 -0.814 -0.137 1.00 0.00 N ATOM 0 H ASN A 39 14.531 3.159 -1.619 1.00 0.00 H new ATOM 0 HA ASN A 39 14.213 0.408 -2.674 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.589 1.813 -0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.251 0.209 -1.113 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.225 -1.209 0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.376 -1.320 -0.999 1.00 0.00 H new ATOM 550 N CYS A 40 12.146 1.092 -4.015 1.00 0.00 N ATOM 551 CA CYS A 40 11.068 1.593 -4.902 1.00 0.00 C ATOM 552 C CYS A 40 9.778 0.902 -4.443 1.00 0.00 C ATOM 553 O CYS A 40 9.797 -0.237 -3.997 1.00 0.00 O ATOM 554 CB CYS A 40 11.409 1.247 -6.388 1.00 0.00 C ATOM 555 SG CYS A 40 11.462 2.658 -7.525 1.00 0.00 S ATOM 0 H CYS A 40 12.437 0.128 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 40 10.957 2.676 -4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.377 0.746 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.671 0.534 -6.755 1.00 0.00 H new ATOM 560 N TRP A 41 8.707 1.633 -4.587 1.00 0.00 N ATOM 561 CA TRP A 41 7.369 1.129 -4.196 1.00 0.00 C ATOM 562 C TRP A 41 6.372 1.511 -5.275 1.00 0.00 C ATOM 563 O TRP A 41 6.553 2.506 -5.966 1.00 0.00 O ATOM 564 CB TRP A 41 6.889 1.744 -2.891 1.00 0.00 C ATOM 565 CG TRP A 41 7.722 1.253 -1.702 1.00 0.00 C ATOM 566 CD1 TRP A 41 8.970 1.676 -1.384 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.318 0.346 -0.794 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.244 0.992 -0.288 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.312 0.161 0.158 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.124 -0.365 -0.708 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.105 -0.735 1.204 1.00 0.00 C ATOM 572 CZ3 TRP A 41 5.916 -1.260 0.333 1.00 0.00 C ATOM 573 CH2 TRP A 41 6.908 -1.444 1.293 1.00 0.00 C ATOM 0 H TRP A 41 8.708 2.579 -4.968 1.00 0.00 H new ATOM 0 HA TRP A 41 7.445 0.049 -4.070 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.949 2.830 -2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.841 1.491 -2.732 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.588 2.396 -1.900 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.136 1.099 0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.357 -0.220 -1.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.874 -0.881 1.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.989 -1.811 0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.750 -2.136 2.107 1.00 0.00 H new ATOM 584 N CYS A 42 5.338 0.715 -5.388 1.00 0.00 N ATOM 585 CA CYS A 42 4.336 1.048 -6.420 1.00 0.00 C ATOM 586 C CYS A 42 3.343 2.027 -5.814 1.00 0.00 C ATOM 587 O CYS A 42 3.552 2.534 -4.729 1.00 0.00 O ATOM 588 CB CYS A 42 3.664 -0.239 -6.945 1.00 0.00 C ATOM 589 SG CYS A 42 4.779 -1.316 -7.883 1.00 0.00 S ATOM 0 H CYS A 42 5.156 -0.118 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 42 4.803 1.521 -7.284 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.260 -0.797 -6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.821 0.035 -7.579 1.00 0.00 H new ATOM 594 N GLU A 43 2.300 2.288 -6.541 1.00 0.00 N ATOM 595 CA GLU A 43 1.265 3.240 -6.073 1.00 0.00 C ATOM 596 C GLU A 43 -0.120 2.774 -6.475 1.00 0.00 C ATOM 597 O GLU A 43 -0.738 3.304 -7.375 1.00 0.00 O ATOM 598 CB GLU A 43 1.621 4.644 -6.657 1.00 0.00 C ATOM 599 CG GLU A 43 2.760 4.531 -7.691 1.00 0.00 C ATOM 600 CD GLU A 43 3.211 5.927 -8.086 1.00 0.00 C ATOM 601 OE1 GLU A 43 2.386 6.651 -8.618 1.00 0.00 O ATOM 602 OE2 GLU A 43 4.378 6.168 -7.809 1.00 0.00 O ATOM 0 H GLU A 43 2.118 1.875 -7.456 1.00 0.00 H new ATOM 0 HA GLU A 43 1.251 3.298 -4.985 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.740 5.083 -7.125 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.920 5.314 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.595 3.970 -7.271 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.418 3.983 -8.569 1.00 0.00 H new ATOM 609 N THR A 44 -0.550 1.775 -5.763 1.00 0.00 N ATOM 610 CA THR A 44 -1.882 1.173 -5.998 1.00 0.00 C ATOM 611 C THR A 44 -2.956 2.001 -5.275 1.00 0.00 C ATOM 612 O THR A 44 -3.749 2.522 -6.039 1.00 0.00 O ATOM 613 CB THR A 44 -1.820 -0.304 -5.488 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.558 -0.273 -4.083 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.582 -0.993 -6.009 1.00 0.00 C ATOM 616 OXT THR A 44 -2.920 2.071 -4.057 1.00 0.00 O ATOM 0 H THR A 44 -0.018 1.341 -5.009 1.00 0.00 H new ATOM 0 HA THR A 44 -2.148 1.172 -7.055 1.00 0.00 H new ATOM 0 HB THR A 44 -2.746 -0.794 -5.788 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.837 0.592 -3.717 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.556 -2.020 -5.644 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.599 -0.996 -7.099 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.304 -0.462 -5.661 1.00 0.00 H new