USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 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 2 LYS NZ :NH3+ 148:sc= 1.13 (180deg=-0.666) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 1.03 USER MOD Set 2.1: A 14 TYR OH : rot -166:sc= 1.32 USER MOD Set 2.2: A 16 SER OG : rot -72:sc= 1.71 USER MOD Single : A 1 ASP N :NH3+ -169:sc= 1.09 (180deg=0.997) USER MOD Single : A 6 SER OG : rot 38:sc= 0.418 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -120:sc= 0.591 USER MOD Single : A 19 ASN : amide:sc= 0.0106 K(o=0.011,f=-2.9!) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= -0.835! (180deg=-5!) USER MOD Single : A 31 HIS : no HD1:sc= -2.86 K(o=-2.9,f=-5.2!) USER MOD Single : A 39 ASN : amide:sc= -0.586 K(o=-0.59,f=-5.4!) USER MOD Single : A 44 THR OG1 : rot 31:sc= -1.43! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.541 0.236 -0.019 1.00 0.00 N ATOM 2 CA ASP A 1 2.115 0.199 -1.386 1.00 0.00 C ATOM 3 C ASP A 1 2.802 -1.153 -1.573 1.00 0.00 C ATOM 4 O ASP A 1 3.182 -1.804 -0.616 1.00 0.00 O ATOM 5 CB ASP A 1 3.154 1.365 -1.589 1.00 0.00 C ATOM 6 CG ASP A 1 4.024 1.661 -0.347 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.874 0.916 0.607 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.781 2.611 -0.410 1.00 0.00 O ATOM 0 H1 ASP A 1 0.913 1.060 0.072 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.998 -0.634 0.153 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.309 0.308 0.678 1.00 0.00 H new ATOM 0 HA ASP A 1 1.322 0.330 -2.122 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.807 1.113 -2.425 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.616 2.272 -1.867 1.00 0.00 H new ATOM 15 N LYS A 2 2.930 -1.529 -2.816 1.00 0.00 N ATOM 16 CA LYS A 2 3.566 -2.805 -3.187 1.00 0.00 C ATOM 17 C LYS A 2 5.004 -2.545 -3.616 1.00 0.00 C ATOM 18 O LYS A 2 5.251 -2.085 -4.714 1.00 0.00 O ATOM 19 CB LYS A 2 2.759 -3.401 -4.334 1.00 0.00 C ATOM 20 CG LYS A 2 1.670 -4.405 -3.870 1.00 0.00 C ATOM 21 CD LYS A 2 2.320 -5.571 -3.072 1.00 0.00 C ATOM 22 CE LYS A 2 1.315 -6.708 -2.899 1.00 0.00 C ATOM 23 NZ LYS A 2 0.983 -7.307 -4.229 1.00 0.00 N ATOM 0 H LYS A 2 2.605 -0.978 -3.610 1.00 0.00 H new ATOM 0 HA LYS A 2 3.584 -3.499 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.284 -2.594 -4.891 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.438 -3.906 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.935 -3.894 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.136 -4.799 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.205 -5.933 -3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.651 -5.215 -2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.728 -7.472 -2.240 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.408 -6.333 -2.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.782 -8.321 -4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.147 -6.832 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.789 -7.186 -4.875 1.00 0.00 H new ATOM 37 N LEU A 3 5.902 -2.839 -2.718 1.00 0.00 N ATOM 38 CA LEU A 3 7.345 -2.640 -3.002 1.00 0.00 C ATOM 39 C LEU A 3 7.729 -3.470 -4.238 1.00 0.00 C ATOM 40 O LEU A 3 7.001 -4.362 -4.641 1.00 0.00 O ATOM 41 CB LEU A 3 8.113 -3.081 -1.719 1.00 0.00 C ATOM 42 CG LEU A 3 9.654 -2.801 -1.750 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.106 -2.666 -0.315 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.431 -3.970 -2.310 1.00 0.00 C ATOM 0 H LEU A 3 5.693 -3.212 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 3 7.594 -1.604 -3.230 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.682 -2.568 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.954 -4.148 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 3 9.828 -1.917 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.178 -2.470 -0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.574 -1.841 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.893 -3.590 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.495 -3.732 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.258 -4.851 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.101 -4.171 -3.329 1.00 0.00 H new ATOM 56 N ILE A 4 8.856 -3.124 -4.794 1.00 0.00 N ATOM 57 CA ILE A 4 9.367 -3.855 -5.986 1.00 0.00 C ATOM 58 C ILE A 4 10.851 -4.144 -5.795 1.00 0.00 C ATOM 59 O ILE A 4 11.297 -5.235 -6.097 1.00 0.00 O ATOM 60 CB ILE A 4 9.178 -3.050 -7.309 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.679 -1.590 -7.178 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.708 -3.069 -7.651 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.647 -0.951 -8.544 1.00 0.00 C ATOM 0 H ILE A 4 9.449 -2.360 -4.471 1.00 0.00 H new ATOM 0 HA ILE A 4 8.792 -4.777 -6.074 1.00 0.00 H new ATOM 0 HB ILE A 4 9.770 -3.513 -8.099 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.049 -1.034 -6.484 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.691 -1.571 -6.774 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.542 -2.513 -8.574 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.379 -4.100 -7.784 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.140 -2.608 -6.843 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.997 0.079 -8.472 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.295 -1.508 -9.221 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.627 -0.962 -8.927 1.00 0.00 H new ATOM 75 N GLY A 5 11.568 -3.165 -5.295 1.00 0.00 N ATOM 76 CA GLY A 5 13.022 -3.340 -5.071 1.00 0.00 C ATOM 77 C GLY A 5 13.618 -2.080 -4.432 1.00 0.00 C ATOM 78 O GLY A 5 12.925 -1.263 -3.842 1.00 0.00 O ATOM 0 H GLY A 5 11.198 -2.251 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.196 -4.201 -4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.520 -3.546 -6.018 1.00 0.00 H new ATOM 82 N SER A 6 14.909 -1.967 -4.600 1.00 0.00 N ATOM 83 CA SER A 6 15.658 -0.810 -4.038 1.00 0.00 C ATOM 84 C SER A 6 15.759 0.273 -5.117 1.00 0.00 C ATOM 85 O SER A 6 15.524 0.034 -6.284 1.00 0.00 O ATOM 86 CB SER A 6 17.086 -1.261 -3.637 1.00 0.00 C ATOM 87 OG SER A 6 17.812 -0.105 -3.225 1.00 0.00 O ATOM 0 H SER A 6 15.482 -2.638 -5.111 1.00 0.00 H new ATOM 0 HA SER A 6 15.141 -0.424 -3.159 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.042 -1.992 -2.830 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.584 -1.744 -4.478 1.00 0.00 H new ATOM 0 HG SER A 6 17.218 0.494 -2.727 1.00 0.00 H new ATOM 93 N CYS A 7 16.114 1.441 -4.679 1.00 0.00 N ATOM 94 CA CYS A 7 16.275 2.619 -5.556 1.00 0.00 C ATOM 95 C CYS A 7 17.647 3.243 -5.249 1.00 0.00 C ATOM 96 O CYS A 7 17.797 4.450 -5.253 1.00 0.00 O ATOM 97 CB CYS A 7 15.129 3.640 -5.277 1.00 0.00 C ATOM 98 SG CYS A 7 15.207 5.187 -6.214 1.00 0.00 S ATOM 0 H CYS A 7 16.308 1.633 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 7 16.223 2.335 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.176 3.155 -5.491 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.133 3.880 -4.214 1.00 0.00 H new ATOM 103 N VAL A 8 18.603 2.382 -4.988 1.00 0.00 N ATOM 104 CA VAL A 8 19.988 2.853 -4.679 1.00 0.00 C ATOM 105 C VAL A 8 20.894 2.463 -5.846 1.00 0.00 C ATOM 106 O VAL A 8 20.986 1.302 -6.205 1.00 0.00 O ATOM 107 CB VAL A 8 20.530 2.172 -3.379 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.932 2.635 -3.061 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.655 2.497 -2.196 1.00 0.00 C ATOM 0 H VAL A 8 18.481 1.369 -4.976 1.00 0.00 H new ATOM 0 HA VAL A 8 19.974 3.933 -4.529 1.00 0.00 H new ATOM 0 HB VAL A 8 20.529 1.098 -3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.280 2.144 -2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.595 2.381 -3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.934 3.715 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.053 2.012 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.635 3.576 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.643 2.138 -2.383 1.00 0.00 H new ATOM 119 N TRP A 9 21.558 3.447 -6.386 1.00 0.00 N ATOM 120 CA TRP A 9 22.467 3.196 -7.527 1.00 0.00 C ATOM 121 C TRP A 9 23.770 2.631 -6.960 1.00 0.00 C ATOM 122 O TRP A 9 24.812 3.256 -6.979 1.00 0.00 O ATOM 123 CB TRP A 9 22.635 4.537 -8.256 1.00 0.00 C ATOM 124 CG TRP A 9 21.240 4.868 -8.826 1.00 0.00 C ATOM 125 CD1 TRP A 9 20.178 5.350 -8.114 1.00 0.00 C ATOM 126 CD2 TRP A 9 20.861 4.698 -10.110 1.00 0.00 C ATOM 127 NE1 TRP A 9 19.226 5.437 -9.019 1.00 0.00 N ATOM 128 CE2 TRP A 9 19.529 5.068 -10.253 1.00 0.00 C ATOM 129 CE3 TRP A 9 21.576 4.231 -11.212 1.00 0.00 C ATOM 130 CZ2 TRP A 9 18.909 4.975 -11.497 1.00 0.00 C ATOM 131 CZ3 TRP A 9 20.957 4.137 -12.455 1.00 0.00 C ATOM 132 CH2 TRP A 9 19.622 4.509 -12.599 1.00 0.00 C ATOM 0 H TRP A 9 21.506 4.419 -6.080 1.00 0.00 H new ATOM 0 HA TRP A 9 22.092 2.469 -8.247 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.976 5.316 -7.574 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.377 4.462 -9.051 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.131 5.599 -7.064 1.00 0.00 H new ATOM 0 HE1 TRP A 9 18.294 5.775 -8.779 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.611 3.942 -11.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 17.874 5.265 -11.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.512 3.776 -13.308 1.00 0.00 H new ATOM 0 HH2 TRP A 9 19.141 4.436 -13.563 1.00 0.00 H new ATOM 143 N GLY A 10 23.636 1.422 -6.474 1.00 0.00 N ATOM 144 CA GLY A 10 24.782 0.691 -5.874 1.00 0.00 C ATOM 145 C GLY A 10 24.337 -0.149 -4.680 1.00 0.00 C ATOM 146 O GLY A 10 24.816 0.033 -3.576 1.00 0.00 O ATOM 0 H GLY A 10 22.757 0.904 -6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.239 0.047 -6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.545 1.402 -5.557 1.00 0.00 H new ATOM 150 N ALA A 11 23.426 -1.051 -4.948 1.00 0.00 N ATOM 151 CA ALA A 11 22.885 -1.952 -3.898 1.00 0.00 C ATOM 152 C ALA A 11 22.261 -3.182 -4.564 1.00 0.00 C ATOM 153 O ALA A 11 22.228 -3.294 -5.777 1.00 0.00 O ATOM 154 CB ALA A 11 21.820 -1.232 -3.109 1.00 0.00 C ATOM 0 H ALA A 11 23.028 -1.200 -5.876 1.00 0.00 H new ATOM 0 HA ALA A 11 23.693 -2.255 -3.231 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.426 -1.896 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.251 -0.348 -2.639 1.00 0.00 H new ATOM 0 HB3 ALA A 11 21.013 -0.931 -3.777 1.00 0.00 H new ATOM 160 N VAL A 12 21.764 -4.049 -3.719 1.00 0.00 N ATOM 161 CA VAL A 12 21.121 -5.304 -4.190 1.00 0.00 C ATOM 162 C VAL A 12 19.692 -4.949 -4.612 1.00 0.00 C ATOM 163 O VAL A 12 19.210 -3.861 -4.346 1.00 0.00 O ATOM 164 CB VAL A 12 21.098 -6.347 -3.027 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.937 -7.762 -3.534 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.347 -6.259 -2.181 1.00 0.00 C ATOM 0 H VAL A 12 21.779 -3.934 -2.706 1.00 0.00 H new ATOM 0 HA VAL A 12 21.669 -5.738 -5.026 1.00 0.00 H new ATOM 0 HB VAL A 12 20.232 -6.099 -2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.926 -8.452 -2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.000 -7.847 -4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.769 -8.009 -4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.298 -6.998 -1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.221 -6.454 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.424 -5.261 -1.748 1.00 0.00 H new ATOM 176 N ASN A 13 19.065 -5.905 -5.250 1.00 0.00 N ATOM 177 CA ASN A 13 17.671 -5.734 -5.751 1.00 0.00 C ATOM 178 C ASN A 13 17.534 -4.336 -6.373 1.00 0.00 C ATOM 179 O ASN A 13 16.466 -3.751 -6.353 1.00 0.00 O ATOM 180 CB ASN A 13 16.685 -5.887 -4.595 1.00 0.00 C ATOM 181 CG ASN A 13 16.765 -7.290 -4.005 1.00 0.00 C ATOM 182 OD1 ASN A 13 16.484 -8.262 -4.671 1.00 0.00 O ATOM 183 ND2 ASN A 13 17.139 -7.442 -2.770 1.00 0.00 N ATOM 0 H ASN A 13 19.473 -6.818 -5.448 1.00 0.00 H new ATOM 0 HA ASN A 13 17.453 -6.493 -6.502 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.904 -5.149 -3.823 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.672 -5.691 -4.946 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.195 -8.377 -2.365 1.00 0.00 H new ATOM 0 HD22 ASN A 13 17.377 -6.627 -2.205 1.00 0.00 H new ATOM 190 N TYR A 14 18.641 -3.865 -6.896 1.00 0.00 N ATOM 191 CA TYR A 14 18.665 -2.530 -7.529 1.00 0.00 C ATOM 192 C TYR A 14 17.683 -2.495 -8.698 1.00 0.00 C ATOM 193 O TYR A 14 17.648 -3.421 -9.493 1.00 0.00 O ATOM 194 CB TYR A 14 20.137 -2.232 -8.002 1.00 0.00 C ATOM 195 CG TYR A 14 20.130 -1.302 -9.235 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.991 -1.866 -10.486 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.226 0.072 -9.136 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.946 -1.082 -11.611 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.181 0.862 -10.269 1.00 0.00 C ATOM 200 CZ TYR A 14 20.038 0.285 -11.510 1.00 0.00 C ATOM 201 OH TYR A 14 19.952 1.033 -12.662 1.00 0.00 O ATOM 0 H TYR A 14 19.532 -4.361 -6.906 1.00 0.00 H new ATOM 0 HA TYR A 14 18.358 -1.761 -6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.699 -1.767 -7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.643 -3.166 -8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 14 19.917 -2.939 -10.581 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.337 0.533 -8.166 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.838 -1.542 -12.582 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.258 1.936 -10.180 1.00 0.00 H new ATOM 0 HH TYR A 14 20.246 1.950 -12.479 1.00 0.00 H new ATOM 211 N THR A 15 16.920 -1.430 -8.755 1.00 0.00 N ATOM 212 CA THR A 15 15.942 -1.279 -9.852 1.00 0.00 C ATOM 213 C THR A 15 16.320 -0.050 -10.691 1.00 0.00 C ATOM 214 O THR A 15 17.192 0.725 -10.340 1.00 0.00 O ATOM 215 CB THR A 15 14.519 -1.210 -9.179 1.00 0.00 C ATOM 216 OG1 THR A 15 14.199 -2.590 -8.970 1.00 0.00 O ATOM 217 CG2 THR A 15 13.405 -0.639 -10.019 1.00 0.00 C ATOM 0 H THR A 15 16.940 -0.663 -8.083 1.00 0.00 H new ATOM 0 HA THR A 15 15.936 -2.114 -10.553 1.00 0.00 H new ATOM 0 HB THR A 15 14.581 -0.557 -8.308 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.375 -2.811 -9.452 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.478 -0.645 -9.446 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.650 0.385 -10.302 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.280 -1.243 -10.917 1.00 0.00 H new ATOM 225 N SER A 16 15.633 0.060 -11.798 1.00 0.00 N ATOM 226 CA SER A 16 15.870 1.184 -12.746 1.00 0.00 C ATOM 227 C SER A 16 14.556 1.674 -13.338 1.00 0.00 C ATOM 228 O SER A 16 14.284 2.858 -13.390 1.00 0.00 O ATOM 229 CB SER A 16 16.764 0.708 -13.892 1.00 0.00 C ATOM 230 OG SER A 16 17.673 -0.192 -13.272 1.00 0.00 O ATOM 0 H SER A 16 14.906 -0.594 -12.088 1.00 0.00 H new ATOM 0 HA SER A 16 16.348 1.996 -12.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.184 0.214 -14.672 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.286 1.541 -14.363 1.00 0.00 H new ATOM 0 HG SER A 16 18.311 0.312 -12.725 1.00 0.00 H new ATOM 236 N ASP A 17 13.784 0.719 -13.775 1.00 0.00 N ATOM 237 CA ASP A 17 12.475 1.005 -14.390 1.00 0.00 C ATOM 238 C ASP A 17 11.379 0.648 -13.395 1.00 0.00 C ATOM 239 O ASP A 17 10.619 -0.270 -13.602 1.00 0.00 O ATOM 240 CB ASP A 17 12.431 0.167 -15.713 1.00 0.00 C ATOM 241 CG ASP A 17 12.520 -1.348 -15.423 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.478 -1.726 -14.763 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.620 -2.038 -15.876 1.00 0.00 O ATOM 0 H ASP A 17 14.020 -0.272 -13.726 1.00 0.00 H new ATOM 0 HA ASP A 17 12.322 2.056 -14.637 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.508 0.382 -16.252 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.255 0.464 -16.361 1.00 0.00 H new ATOM 248 N CYS A 18 11.340 1.396 -12.320 1.00 0.00 N ATOM 249 CA CYS A 18 10.320 1.174 -11.252 1.00 0.00 C ATOM 250 C CYS A 18 8.966 0.951 -11.952 1.00 0.00 C ATOM 251 O CYS A 18 8.399 -0.125 -11.887 1.00 0.00 O ATOM 252 CB CYS A 18 10.394 2.438 -10.326 1.00 0.00 C ATOM 253 SG CYS A 18 9.663 2.469 -8.663 1.00 0.00 S ATOM 0 H CYS A 18 11.985 2.165 -12.136 1.00 0.00 H new ATOM 0 HA CYS A 18 10.481 0.297 -10.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.451 2.677 -10.207 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.942 3.259 -10.882 1.00 0.00 H new ATOM 258 N ASN A 19 8.496 1.978 -12.619 1.00 0.00 N ATOM 259 CA ASN A 19 7.199 1.880 -13.344 1.00 0.00 C ATOM 260 C ASN A 19 7.185 0.616 -14.202 1.00 0.00 C ATOM 261 O ASN A 19 6.156 0.024 -14.434 1.00 0.00 O ATOM 262 CB ASN A 19 7.002 3.112 -14.236 1.00 0.00 C ATOM 263 CG ASN A 19 5.506 3.418 -14.187 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.983 3.747 -13.140 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.769 3.331 -15.250 1.00 0.00 N ATOM 0 H ASN A 19 8.961 2.883 -12.690 1.00 0.00 H new ATOM 0 HA ASN A 19 6.387 1.834 -12.618 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.587 3.957 -13.873 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.329 2.913 -15.257 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.771 3.537 -15.197 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.187 3.057 -16.139 1.00 0.00 H new ATOM 272 N GLY A 20 8.348 0.234 -14.647 1.00 0.00 N ATOM 273 CA GLY A 20 8.492 -0.980 -15.497 1.00 0.00 C ATOM 274 C GLY A 20 8.224 -2.226 -14.657 1.00 0.00 C ATOM 275 O GLY A 20 7.253 -2.922 -14.884 1.00 0.00 O ATOM 0 H GLY A 20 9.223 0.722 -14.454 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.795 -0.936 -16.333 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.495 -1.023 -15.921 1.00 0.00 H new ATOM 279 N GLU A 21 9.077 -2.475 -13.701 1.00 0.00 N ATOM 280 CA GLU A 21 8.923 -3.658 -12.815 1.00 0.00 C ATOM 281 C GLU A 21 7.514 -3.663 -12.218 1.00 0.00 C ATOM 282 O GLU A 21 6.953 -4.709 -11.968 1.00 0.00 O ATOM 283 CB GLU A 21 9.975 -3.610 -11.675 1.00 0.00 C ATOM 284 CG GLU A 21 10.665 -5.012 -11.573 1.00 0.00 C ATOM 285 CD GLU A 21 11.444 -5.194 -10.264 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.041 -4.224 -9.825 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.384 -6.322 -9.784 1.00 0.00 O ATOM 0 H GLU A 21 9.890 -1.895 -13.495 1.00 0.00 H new ATOM 0 HA GLU A 21 9.077 -4.566 -13.398 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.717 -2.837 -11.877 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.497 -3.354 -10.730 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.908 -5.792 -11.652 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.344 -5.141 -12.416 1.00 0.00 H new ATOM 294 N CYS A 22 6.968 -2.494 -12.014 1.00 0.00 N ATOM 295 CA CYS A 22 5.613 -2.391 -11.438 1.00 0.00 C ATOM 296 C CYS A 22 4.597 -2.709 -12.526 1.00 0.00 C ATOM 297 O CYS A 22 3.617 -3.379 -12.252 1.00 0.00 O ATOM 298 CB CYS A 22 5.408 -0.976 -10.870 1.00 0.00 C ATOM 299 SG CYS A 22 6.071 -0.622 -9.217 1.00 0.00 S ATOM 0 H CYS A 22 7.414 -1.602 -12.227 1.00 0.00 H new ATOM 0 HA CYS A 22 5.483 -3.102 -10.622 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.853 -0.267 -11.568 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.337 -0.775 -10.851 1.00 0.00 H new ATOM 304 N LEU A 23 4.838 -2.229 -13.724 1.00 0.00 N ATOM 305 CA LEU A 23 3.924 -2.487 -14.857 1.00 0.00 C ATOM 306 C LEU A 23 3.961 -3.992 -15.142 1.00 0.00 C ATOM 307 O LEU A 23 2.993 -4.560 -15.606 1.00 0.00 O ATOM 308 CB LEU A 23 4.411 -1.687 -16.063 1.00 0.00 C ATOM 309 CG LEU A 23 3.871 -0.216 -16.078 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.602 0.527 -17.172 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.391 -0.175 -16.381 1.00 0.00 C ATOM 0 H LEU A 23 5.650 -1.658 -13.958 1.00 0.00 H new ATOM 0 HA LEU A 23 2.901 -2.185 -14.634 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.501 -1.669 -16.064 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.100 -2.192 -16.977 1.00 0.00 H new ATOM 0 HG LEU A 23 4.033 0.234 -15.098 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.249 1.558 -17.210 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.672 0.517 -16.966 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.412 0.043 -18.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.049 0.860 -16.384 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.207 -0.621 -17.359 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.848 -0.735 -15.619 1.00 0.00 H new ATOM 323 N LEU A 24 5.095 -4.580 -14.855 1.00 0.00 N ATOM 324 CA LEU A 24 5.317 -6.038 -15.052 1.00 0.00 C ATOM 325 C LEU A 24 4.350 -6.820 -14.147 1.00 0.00 C ATOM 326 O LEU A 24 3.913 -7.908 -14.456 1.00 0.00 O ATOM 327 CB LEU A 24 6.786 -6.292 -14.682 1.00 0.00 C ATOM 328 CG LEU A 24 7.630 -6.713 -15.891 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.089 -6.693 -15.501 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.265 -8.119 -16.303 1.00 0.00 C ATOM 0 H LEU A 24 5.904 -4.086 -14.478 1.00 0.00 H new ATOM 0 HA LEU A 24 5.127 -6.364 -16.075 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.209 -5.388 -14.244 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.836 -7.069 -13.919 1.00 0.00 H new ATOM 0 HG LEU A 24 7.444 -6.026 -16.717 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.698 -6.991 -16.355 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.369 -5.687 -15.190 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.255 -7.387 -14.677 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.867 -8.414 -17.162 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.455 -8.802 -15.475 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.209 -8.157 -16.570 1.00 0.00 H new ATOM 342 N ARG A 25 4.088 -6.220 -13.026 1.00 0.00 N ATOM 343 CA ARG A 25 3.161 -6.810 -12.018 1.00 0.00 C ATOM 344 C ARG A 25 1.712 -6.351 -12.250 1.00 0.00 C ATOM 345 O ARG A 25 0.813 -6.720 -11.514 1.00 0.00 O ATOM 346 CB ARG A 25 3.713 -6.396 -10.612 1.00 0.00 C ATOM 347 CG ARG A 25 4.907 -7.343 -10.184 1.00 0.00 C ATOM 348 CD ARG A 25 6.023 -6.549 -9.435 1.00 0.00 C ATOM 349 NE ARG A 25 7.209 -6.500 -10.342 1.00 0.00 N ATOM 350 CZ ARG A 25 8.430 -6.687 -9.943 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.883 -5.895 -9.029 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.172 -7.616 -10.458 1.00 0.00 N ATOM 0 H ARG A 25 4.487 -5.321 -12.755 1.00 0.00 H new ATOM 0 HA ARG A 25 3.125 -7.896 -12.098 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.054 -5.361 -10.639 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.915 -6.450 -9.871 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.530 -8.138 -9.541 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.329 -7.821 -11.068 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.682 -5.543 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.277 -7.036 -8.494 1.00 0.00 H new ATOM 0 HE ARG A 25 7.050 -6.309 -11.331 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.287 -5.159 -8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.837 -6.005 -8.686 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.799 -8.218 -11.192 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.129 -7.745 -10.129 1.00 0.00 H new ATOM 366 N GLY A 26 1.538 -5.561 -13.281 1.00 0.00 N ATOM 367 CA GLY A 26 0.184 -5.045 -13.626 1.00 0.00 C ATOM 368 C GLY A 26 -0.247 -3.979 -12.630 1.00 0.00 C ATOM 369 O GLY A 26 -1.424 -3.677 -12.511 1.00 0.00 O ATOM 0 H GLY A 26 2.285 -5.251 -13.902 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.192 -4.628 -14.633 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.535 -5.864 -13.626 1.00 0.00 H new ATOM 373 N TYR A 27 0.729 -3.435 -11.938 1.00 0.00 N ATOM 374 CA TYR A 27 0.415 -2.384 -10.936 1.00 0.00 C ATOM 375 C TYR A 27 0.138 -1.057 -11.641 1.00 0.00 C ATOM 376 O TYR A 27 0.407 -0.892 -12.816 1.00 0.00 O ATOM 377 CB TYR A 27 1.604 -2.176 -9.951 1.00 0.00 C ATOM 378 CG TYR A 27 1.830 -3.344 -8.973 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.787 -3.991 -8.345 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.115 -3.750 -8.685 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.027 -5.016 -7.454 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.359 -4.771 -7.794 1.00 0.00 C ATOM 383 CZ TYR A 27 2.322 -5.420 -7.166 1.00 0.00 C ATOM 384 OH TYR A 27 2.606 -6.444 -6.279 1.00 0.00 O ATOM 0 H TYR A 27 1.716 -3.675 -12.027 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.463 -2.710 -10.379 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.515 -2.020 -10.528 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.430 -1.266 -9.377 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.230 -3.692 -8.553 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.947 -3.258 -9.167 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.195 -5.511 -6.974 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.377 -5.066 -7.586 1.00 0.00 H new ATOM 0 HH TYR A 27 3.576 -6.568 -6.222 1.00 0.00 H new ATOM 394 N LYS A 28 -0.399 -0.142 -10.873 1.00 0.00 N ATOM 395 CA LYS A 28 -0.723 1.195 -11.422 1.00 0.00 C ATOM 396 C LYS A 28 0.561 1.903 -11.826 1.00 0.00 C ATOM 397 O LYS A 28 0.581 2.593 -12.825 1.00 0.00 O ATOM 398 CB LYS A 28 -1.445 2.070 -10.386 1.00 0.00 C ATOM 399 CG LYS A 28 -2.784 1.434 -9.940 1.00 0.00 C ATOM 400 CD LYS A 28 -2.611 0.519 -8.713 1.00 0.00 C ATOM 401 CE LYS A 28 -3.643 0.962 -7.655 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.693 -0.006 -6.525 1.00 0.00 N ATOM 0 H LYS A 28 -0.625 -0.271 -9.887 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.377 1.049 -12.282 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.802 2.213 -9.518 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.633 3.057 -10.809 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.499 2.223 -9.706 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.204 0.858 -10.765 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.767 -0.524 -8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.598 0.596 -8.317 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.383 1.952 -7.280 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.628 1.043 -8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.638 -0.438 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.980 -0.749 -6.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.496 0.491 -5.633 1.00 0.00 H new ATOM 416 N GLY A 29 1.584 1.702 -11.038 1.00 0.00 N ATOM 417 CA GLY A 29 2.892 2.342 -11.327 1.00 0.00 C ATOM 418 C GLY A 29 3.851 2.135 -10.170 1.00 0.00 C ATOM 419 O GLY A 29 3.610 1.310 -9.314 1.00 0.00 O ATOM 0 H GLY A 29 1.565 1.118 -10.202 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.316 1.921 -12.239 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.751 3.408 -11.504 1.00 0.00 H new ATOM 423 N GLY A 30 4.924 2.883 -10.207 1.00 0.00 N ATOM 424 CA GLY A 30 5.959 2.811 -9.139 1.00 0.00 C ATOM 425 C GLY A 30 6.874 4.027 -9.180 1.00 0.00 C ATOM 426 O GLY A 30 7.031 4.660 -10.208 1.00 0.00 O ATOM 0 H GLY A 30 5.128 3.553 -10.949 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.476 2.748 -8.164 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.550 1.903 -9.261 1.00 0.00 H new ATOM 430 N HIS A 31 7.452 4.300 -8.041 1.00 0.00 N ATOM 431 CA HIS A 31 8.383 5.458 -7.900 1.00 0.00 C ATOM 432 C HIS A 31 9.218 5.307 -6.631 1.00 0.00 C ATOM 433 O HIS A 31 8.831 4.602 -5.710 1.00 0.00 O ATOM 434 CB HIS A 31 7.620 6.800 -7.771 1.00 0.00 C ATOM 435 CG HIS A 31 6.742 6.769 -6.497 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.571 6.199 -6.467 1.00 0.00 N ATOM 437 CD2 HIS A 31 6.944 7.266 -5.194 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.033 6.291 -5.295 1.00 0.00 C ATOM 439 NE2 HIS A 31 5.867 6.935 -4.533 1.00 0.00 N ATOM 0 H HIS A 31 7.316 3.760 -7.187 1.00 0.00 H new ATOM 0 HA HIS A 31 9.005 5.467 -8.795 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.326 7.629 -7.720 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.998 6.964 -8.651 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.803 7.804 -4.822 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.068 5.904 -5.003 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.702 7.153 -3.550 1.00 0.00 H new ATOM 448 N CYS A 32 10.326 6.003 -6.622 1.00 0.00 N ATOM 449 CA CYS A 32 11.209 5.929 -5.439 1.00 0.00 C ATOM 450 C CYS A 32 10.549 6.733 -4.341 1.00 0.00 C ATOM 451 O CYS A 32 9.839 7.675 -4.637 1.00 0.00 O ATOM 452 CB CYS A 32 12.556 6.493 -5.823 1.00 0.00 C ATOM 453 SG CYS A 32 13.416 5.521 -7.082 1.00 0.00 S ATOM 0 H CYS A 32 10.648 6.610 -7.376 1.00 0.00 H new ATOM 0 HA CYS A 32 11.360 4.908 -5.088 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.423 7.511 -6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.182 6.554 -4.933 1.00 0.00 H new ATOM 458 N GLY A 33 10.805 6.305 -3.128 1.00 0.00 N ATOM 459 CA GLY A 33 10.231 6.988 -1.936 1.00 0.00 C ATOM 460 C GLY A 33 9.835 8.433 -2.226 1.00 0.00 C ATOM 461 O GLY A 33 8.735 8.692 -2.678 1.00 0.00 O ATOM 0 H GLY A 33 11.395 5.501 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.356 6.437 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.959 6.970 -1.125 1.00 0.00 H new ATOM 520 N VAL A 38 16.015 5.451 -1.878 1.00 0.00 N ATOM 521 CA VAL A 38 16.688 4.233 -1.351 1.00 0.00 C ATOM 522 C VAL A 38 15.887 3.007 -1.768 1.00 0.00 C ATOM 523 O VAL A 38 16.463 2.016 -2.163 1.00 0.00 O ATOM 524 CB VAL A 38 16.796 4.383 0.208 1.00 0.00 C ATOM 525 CG1 VAL A 38 15.462 4.666 0.859 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.387 3.138 0.824 1.00 0.00 C ATOM 0 HA VAL A 38 17.693 4.113 -1.754 1.00 0.00 H new ATOM 0 HB VAL A 38 17.449 5.237 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 38 15.596 4.760 1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.053 5.595 0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 38 14.774 3.847 0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.453 3.263 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.752 2.282 0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 38 18.384 2.969 0.417 1.00 0.00 H new ATOM 536 N ASN A 39 14.586 3.102 -1.645 1.00 0.00 N ATOM 537 CA ASN A 39 13.710 1.969 -2.037 1.00 0.00 C ATOM 538 C ASN A 39 12.588 2.494 -2.927 1.00 0.00 C ATOM 539 O ASN A 39 12.162 3.637 -2.813 1.00 0.00 O ATOM 540 CB ASN A 39 13.135 1.262 -0.768 1.00 0.00 C ATOM 541 CG ASN A 39 14.178 0.241 -0.269 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.340 0.540 -0.115 1.00 0.00 O ATOM 543 ND2 ASN A 39 13.837 -0.988 0.000 1.00 0.00 N ATOM 0 H ASN A 39 14.096 3.922 -1.288 1.00 0.00 H new ATOM 0 HA ASN A 39 14.289 1.231 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.918 1.995 0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.196 0.761 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.539 -1.652 0.326 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.868 -1.285 -0.115 1.00 0.00 H new ATOM 550 N CYS A 40 12.138 1.622 -3.792 1.00 0.00 N ATOM 551 CA CYS A 40 11.047 2.005 -4.729 1.00 0.00 C ATOM 552 C CYS A 40 9.807 1.216 -4.341 1.00 0.00 C ATOM 553 O CYS A 40 9.892 0.096 -3.862 1.00 0.00 O ATOM 554 CB CYS A 40 11.460 1.682 -6.222 1.00 0.00 C ATOM 555 SG CYS A 40 11.172 3.008 -7.427 1.00 0.00 S ATOM 0 H CYS A 40 12.479 0.665 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 40 10.852 3.076 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.519 1.426 -6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.913 0.797 -6.547 1.00 0.00 H new ATOM 560 N TRP A 41 8.684 1.854 -4.566 1.00 0.00 N ATOM 561 CA TRP A 41 7.383 1.219 -4.245 1.00 0.00 C ATOM 562 C TRP A 41 6.439 1.429 -5.418 1.00 0.00 C ATOM 563 O TRP A 41 6.646 2.335 -6.215 1.00 0.00 O ATOM 564 CB TRP A 41 6.786 1.850 -2.977 1.00 0.00 C ATOM 565 CG TRP A 41 7.791 1.706 -1.826 1.00 0.00 C ATOM 566 CD1 TRP A 41 8.957 2.398 -1.723 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.676 0.879 -0.770 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.478 1.939 -0.604 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.787 1.021 0.052 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.671 -0.019 -0.424 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.893 0.267 1.218 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.771 -0.773 0.737 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.885 -0.633 1.564 1.00 0.00 C ATOM 0 H TRP A 41 8.620 2.792 -4.961 1.00 0.00 H new ATOM 0 HA TRP A 41 7.527 0.153 -4.067 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.561 2.902 -3.150 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.846 1.361 -2.720 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.358 3.142 -2.395 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.376 2.277 -0.258 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.807 -0.130 -1.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.757 0.379 1.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.987 -1.468 1.000 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.967 -1.218 2.468 1.00 0.00 H new ATOM 584 N CYS A 42 5.429 0.587 -5.483 1.00 0.00 N ATOM 585 CA CYS A 42 4.482 0.757 -6.602 1.00 0.00 C ATOM 586 C CYS A 42 3.417 1.764 -6.174 1.00 0.00 C ATOM 587 O CYS A 42 3.344 2.171 -5.026 1.00 0.00 O ATOM 588 CB CYS A 42 3.878 -0.603 -6.999 1.00 0.00 C ATOM 589 SG CYS A 42 5.053 -1.702 -7.840 1.00 0.00 S ATOM 0 H CYS A 42 5.235 -0.175 -4.833 1.00 0.00 H new ATOM 0 HA CYS A 42 4.990 1.141 -7.487 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.505 -1.101 -6.104 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.021 -0.434 -7.651 1.00 0.00 H new ATOM 594 N GLU A 43 2.598 2.139 -7.110 1.00 0.00 N ATOM 595 CA GLU A 43 1.549 3.126 -6.824 1.00 0.00 C ATOM 596 C GLU A 43 0.219 2.450 -6.640 1.00 0.00 C ATOM 597 O GLU A 43 -0.771 2.706 -7.298 1.00 0.00 O ATOM 598 CB GLU A 43 1.611 4.137 -7.970 1.00 0.00 C ATOM 599 CG GLU A 43 3.079 4.698 -7.914 1.00 0.00 C ATOM 600 CD GLU A 43 3.150 6.073 -8.570 1.00 0.00 C ATOM 601 OE1 GLU A 43 2.781 6.131 -9.727 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.579 6.978 -7.868 1.00 0.00 O ATOM 0 H GLU A 43 2.617 1.795 -8.070 1.00 0.00 H new ATOM 0 HA GLU A 43 1.698 3.654 -5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.402 3.664 -8.930 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.876 4.932 -7.840 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.410 4.765 -6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.757 4.011 -8.421 1.00 0.00 H new ATOM 609 N THR A 44 0.274 1.577 -5.674 1.00 0.00 N ATOM 610 CA THR A 44 -0.911 0.789 -5.309 1.00 0.00 C ATOM 611 C THR A 44 -1.670 1.468 -4.167 1.00 0.00 C ATOM 612 O THR A 44 -2.823 1.727 -4.473 1.00 0.00 O ATOM 613 CB THR A 44 -0.400 -0.605 -4.925 1.00 0.00 C ATOM 614 OG1 THR A 44 0.656 -0.294 -4.026 1.00 0.00 O ATOM 615 CG2 THR A 44 0.313 -1.248 -6.087 1.00 0.00 C ATOM 616 OXT THR A 44 -1.066 1.656 -3.123 1.00 0.00 O ATOM 0 H THR A 44 1.108 1.381 -5.120 1.00 0.00 H new ATOM 0 HA THR A 44 -1.620 0.711 -6.133 1.00 0.00 H new ATOM 0 HB THR A 44 -1.207 -1.246 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.451 0.541 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.668 -2.236 -5.794 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.374 -1.344 -6.928 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.162 -0.630 -6.380 1.00 0.00 H new