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 Single : A 1 ASP N :NH3+ -178:sc= -0.0743 (180deg=-0.0747) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -73:sc= 1.23 USER MOD Single : A 13 ASN : amide:sc= -0.276 K(o=-0.28,f=-1) USER MOD Single : A 14 TYR OH : rot -117:sc= 2.02 USER MOD Single : A 15 THR OG1 : rot 124:sc= 0.695 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.16 X(o=-1.2,f=-1.4!) USER MOD Single : A 27 TYR OH : rot 150:sc= -1.21 USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= -0.268 (180deg=-1.44!) USER MOD Single : A 31 HIS : no HE2:sc= -1.4! C(o=-1.4!,f=-5.8!) USER MOD Single : A 39 ASN : amide:sc= -0.556 K(o=-0.56,f=-3.1!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.158 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.353 0.246 -0.461 1.00 0.00 N ATOM 2 CA ASP A 1 2.010 0.235 -1.797 1.00 0.00 C ATOM 3 C ASP A 1 2.688 -1.138 -1.949 1.00 0.00 C ATOM 4 O ASP A 1 3.060 -1.761 -0.969 1.00 0.00 O ATOM 5 CB ASP A 1 3.124 1.322 -1.940 1.00 0.00 C ATOM 6 CG ASP A 1 3.145 2.185 -0.694 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.386 3.130 -0.711 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.882 1.814 0.198 1.00 0.00 O ATOM 0 H1 ASP A 1 0.851 1.147 -0.328 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.675 -0.540 -0.401 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.074 0.139 0.281 1.00 0.00 H new ATOM 0 HA ASP A 1 1.250 0.437 -2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.095 0.848 -2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.937 1.938 -2.820 1.00 0.00 H new ATOM 15 N LYS A 2 2.841 -1.552 -3.181 1.00 0.00 N ATOM 16 CA LYS A 2 3.476 -2.855 -3.472 1.00 0.00 C ATOM 17 C LYS A 2 4.920 -2.578 -3.889 1.00 0.00 C ATOM 18 O LYS A 2 5.194 -2.012 -4.927 1.00 0.00 O ATOM 19 CB LYS A 2 2.667 -3.535 -4.593 1.00 0.00 C ATOM 20 CG LYS A 2 1.881 -4.776 -4.042 1.00 0.00 C ATOM 21 CD LYS A 2 2.891 -5.909 -3.659 1.00 0.00 C ATOM 22 CE LYS A 2 2.141 -7.229 -3.316 1.00 0.00 C ATOM 23 NZ LYS A 2 1.411 -7.125 -2.004 1.00 0.00 N ATOM 0 H LYS A 2 2.545 -1.028 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 2 3.487 -3.522 -2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.968 -2.820 -5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.338 -3.850 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.293 -4.489 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.180 -5.139 -4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.580 -6.082 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.490 -5.594 -2.805 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.432 -7.463 -4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.854 -8.053 -3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.922 -8.022 -1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.091 -6.926 -1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.714 -6.355 -2.055 1.00 0.00 H new ATOM 37 N LEU A 3 5.806 -2.990 -3.024 1.00 0.00 N ATOM 38 CA LEU A 3 7.249 -2.787 -3.291 1.00 0.00 C ATOM 39 C LEU A 3 7.660 -3.636 -4.493 1.00 0.00 C ATOM 40 O LEU A 3 6.948 -4.538 -4.902 1.00 0.00 O ATOM 41 CB LEU A 3 8.010 -3.181 -1.988 1.00 0.00 C ATOM 42 CG LEU A 3 9.468 -2.615 -1.981 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.814 -2.227 -0.562 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.476 -3.655 -2.413 1.00 0.00 C ATOM 0 H LEU A 3 5.588 -3.458 -2.144 1.00 0.00 H new ATOM 0 HA LEU A 3 7.486 -1.753 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.468 -2.803 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.040 -4.267 -1.897 1.00 0.00 H new ATOM 0 HG LEU A 3 9.507 -1.772 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.828 -1.829 -0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.115 -1.468 -0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.749 -3.105 0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.476 -3.222 -2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.436 -4.505 -1.732 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.244 -3.989 -3.424 1.00 0.00 H new ATOM 56 N ILE A 4 8.799 -3.295 -5.024 1.00 0.00 N ATOM 57 CA ILE A 4 9.331 -4.044 -6.190 1.00 0.00 C ATOM 58 C ILE A 4 10.811 -4.327 -5.975 1.00 0.00 C ATOM 59 O ILE A 4 11.275 -5.414 -6.264 1.00 0.00 O ATOM 60 CB ILE A 4 9.099 -3.233 -7.496 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.595 -1.779 -7.377 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.608 -3.230 -7.745 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.470 -1.135 -8.735 1.00 0.00 C ATOM 0 H ILE A 4 9.385 -2.527 -4.698 1.00 0.00 H new ATOM 0 HA ILE A 4 8.806 -4.994 -6.288 1.00 0.00 H new ATOM 0 HB ILE A 4 9.657 -3.692 -8.312 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.005 -1.234 -6.640 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.630 -1.755 -7.037 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.392 -2.670 -8.655 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.256 -4.255 -7.857 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.099 -2.762 -6.902 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.815 -0.102 -8.681 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.078 -1.683 -9.455 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.427 -1.153 -9.052 1.00 0.00 H new ATOM 75 N GLY A 5 11.512 -3.341 -5.466 1.00 0.00 N ATOM 76 CA GLY A 5 12.967 -3.517 -5.216 1.00 0.00 C ATOM 77 C GLY A 5 13.578 -2.210 -4.712 1.00 0.00 C ATOM 78 O GLY A 5 12.918 -1.421 -4.049 1.00 0.00 O ATOM 0 H GLY A 5 11.135 -2.427 -5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.124 -4.307 -4.482 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.466 -3.830 -6.133 1.00 0.00 H new ATOM 82 N SER A 6 14.829 -2.022 -5.050 1.00 0.00 N ATOM 83 CA SER A 6 15.529 -0.804 -4.623 1.00 0.00 C ATOM 84 C SER A 6 15.551 0.205 -5.766 1.00 0.00 C ATOM 85 O SER A 6 15.049 -0.055 -6.842 1.00 0.00 O ATOM 86 CB SER A 6 16.927 -1.243 -4.176 1.00 0.00 C ATOM 87 OG SER A 6 16.765 -1.532 -2.789 1.00 0.00 O ATOM 0 H SER A 6 15.386 -2.671 -5.606 1.00 0.00 H new ATOM 0 HA SER A 6 15.031 -0.301 -3.794 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.268 -2.118 -4.730 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.664 -0.456 -4.337 1.00 0.00 H new ATOM 0 HG SER A 6 16.674 -0.694 -2.289 1.00 0.00 H new ATOM 93 N CYS A 7 16.117 1.349 -5.479 1.00 0.00 N ATOM 94 CA CYS A 7 16.215 2.434 -6.494 1.00 0.00 C ATOM 95 C CYS A 7 17.520 3.206 -6.271 1.00 0.00 C ATOM 96 O CYS A 7 17.530 4.422 -6.190 1.00 0.00 O ATOM 97 CB CYS A 7 14.986 3.380 -6.355 1.00 0.00 C ATOM 98 SG CYS A 7 15.034 4.867 -7.389 1.00 0.00 S ATOM 0 H CYS A 7 16.520 1.578 -4.571 1.00 0.00 H new ATOM 0 HA CYS A 7 16.219 2.014 -7.500 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.085 2.817 -6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 7 14.899 3.685 -5.312 1.00 0.00 H new ATOM 103 N VAL A 8 18.587 2.456 -6.159 1.00 0.00 N ATOM 104 CA VAL A 8 19.929 3.058 -5.949 1.00 0.00 C ATOM 105 C VAL A 8 20.961 2.216 -6.684 1.00 0.00 C ATOM 106 O VAL A 8 21.035 1.018 -6.484 1.00 0.00 O ATOM 107 CB VAL A 8 20.250 3.128 -4.409 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.736 3.195 -4.136 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.661 4.423 -3.899 1.00 0.00 C ATOM 0 H VAL A 8 18.580 1.437 -6.206 1.00 0.00 H new ATOM 0 HA VAL A 8 19.952 4.074 -6.342 1.00 0.00 H new ATOM 0 HB VAL A 8 19.845 2.236 -3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.907 3.242 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.221 2.307 -4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.153 4.084 -4.609 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.859 4.517 -2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.114 5.262 -4.427 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.585 4.425 -4.070 1.00 0.00 H new ATOM 119 N TRP A 9 21.724 2.891 -7.498 1.00 0.00 N ATOM 120 CA TRP A 9 22.784 2.228 -8.298 1.00 0.00 C ATOM 121 C TRP A 9 23.960 1.952 -7.346 1.00 0.00 C ATOM 122 O TRP A 9 25.054 2.446 -7.528 1.00 0.00 O ATOM 123 CB TRP A 9 23.196 3.189 -9.467 1.00 0.00 C ATOM 124 CG TRP A 9 23.174 2.473 -10.834 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.639 3.024 -11.965 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.661 1.241 -11.130 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.835 2.092 -12.876 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.438 0.982 -12.481 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.303 0.273 -10.351 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.844 -0.222 -13.050 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.709 -0.932 -10.917 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.481 -1.181 -12.265 1.00 0.00 C ATOM 0 H TRP A 9 21.653 3.898 -7.643 1.00 0.00 H new ATOM 0 HA TRP A 9 22.450 1.289 -8.738 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.517 4.042 -9.493 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.195 3.582 -9.279 1.00 0.00 H new ATOM 0 HD1 TRP A 9 22.169 3.989 -12.083 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.535 2.220 -13.842 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.485 0.462 -9.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.666 -0.412 -14.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.202 -1.675 -10.307 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.797 -2.116 -12.703 1.00 0.00 H new ATOM 143 N GLY A 10 23.679 1.152 -6.350 1.00 0.00 N ATOM 144 CA GLY A 10 24.703 0.783 -5.338 1.00 0.00 C ATOM 145 C GLY A 10 24.065 0.055 -4.155 1.00 0.00 C ATOM 146 O GLY A 10 24.433 0.276 -3.018 1.00 0.00 O ATOM 0 H GLY A 10 22.762 0.732 -6.196 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.460 0.146 -5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.212 1.680 -4.986 1.00 0.00 H new ATOM 150 N ALA A 11 23.119 -0.793 -4.472 1.00 0.00 N ATOM 151 CA ALA A 11 22.405 -1.580 -3.436 1.00 0.00 C ATOM 152 C ALA A 11 21.887 -2.884 -4.053 1.00 0.00 C ATOM 153 O ALA A 11 22.010 -3.107 -5.245 1.00 0.00 O ATOM 154 CB ALA A 11 21.255 -0.755 -2.914 1.00 0.00 C ATOM 0 H ALA A 11 22.810 -0.972 -5.427 1.00 0.00 H new ATOM 0 HA ALA A 11 23.079 -1.826 -2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.719 -1.319 -2.151 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.637 0.169 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.576 -0.518 -3.733 1.00 0.00 H new ATOM 160 N VAL A 12 21.298 -3.688 -3.202 1.00 0.00 N ATOM 161 CA VAL A 12 20.749 -4.995 -3.651 1.00 0.00 C ATOM 162 C VAL A 12 19.392 -4.724 -4.297 1.00 0.00 C ATOM 163 O VAL A 12 18.872 -3.624 -4.232 1.00 0.00 O ATOM 164 CB VAL A 12 20.609 -5.951 -2.415 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.441 -7.397 -2.823 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.811 -5.849 -1.504 1.00 0.00 C ATOM 0 H VAL A 12 21.176 -3.489 -2.209 1.00 0.00 H new ATOM 0 HA VAL A 12 21.408 -5.479 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 12 19.712 -5.627 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.348 -8.018 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.544 -7.501 -3.433 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.310 -7.716 -3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.684 -6.523 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.710 -6.125 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.907 -4.825 -1.142 1.00 0.00 H new ATOM 176 N ASN A 13 18.866 -5.758 -4.899 1.00 0.00 N ATOM 177 CA ASN A 13 17.558 -5.690 -5.605 1.00 0.00 C ATOM 178 C ASN A 13 17.486 -4.378 -6.408 1.00 0.00 C ATOM 179 O ASN A 13 16.422 -3.821 -6.610 1.00 0.00 O ATOM 180 CB ASN A 13 16.437 -5.767 -4.569 1.00 0.00 C ATOM 181 CG ASN A 13 16.550 -7.070 -3.774 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.258 -7.160 -2.794 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.880 -8.112 -4.162 1.00 0.00 N ATOM 0 H ASN A 13 19.307 -6.677 -4.929 1.00 0.00 H new ATOM 0 HA ASN A 13 17.449 -6.523 -6.300 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.495 -4.913 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.468 -5.716 -5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.954 -8.988 -3.645 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.279 -8.055 -4.984 1.00 0.00 H new ATOM 190 N TYR A 14 18.655 -3.952 -6.824 1.00 0.00 N ATOM 191 CA TYR A 14 18.785 -2.707 -7.615 1.00 0.00 C ATOM 192 C TYR A 14 17.821 -2.739 -8.801 1.00 0.00 C ATOM 193 O TYR A 14 17.716 -3.753 -9.471 1.00 0.00 O ATOM 194 CB TYR A 14 20.268 -2.581 -8.109 1.00 0.00 C ATOM 195 CG TYR A 14 20.347 -1.765 -9.419 1.00 0.00 C ATOM 196 CD1 TYR A 14 20.239 -2.395 -10.649 1.00 0.00 C ATOM 197 CD2 TYR A 14 20.509 -0.401 -9.394 1.00 0.00 C ATOM 198 CE1 TYR A 14 20.292 -1.668 -11.819 1.00 0.00 C ATOM 199 CE2 TYR A 14 20.563 0.326 -10.563 1.00 0.00 C ATOM 200 CZ TYR A 14 20.454 -0.304 -11.786 1.00 0.00 C ATOM 201 OH TYR A 14 20.505 0.429 -12.951 1.00 0.00 O ATOM 0 H TYR A 14 19.537 -4.431 -6.640 1.00 0.00 H new ATOM 0 HA TYR A 14 18.534 -1.843 -7.000 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.872 -2.100 -7.340 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.688 -3.574 -8.269 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.112 -3.467 -10.691 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.595 0.108 -8.445 1.00 0.00 H new ATOM 0 HE1 TYR A 14 20.206 -2.174 -12.769 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.692 1.398 -10.522 1.00 0.00 H new ATOM 0 HH TYR A 14 21.382 0.859 -13.029 1.00 0.00 H new ATOM 211 N THR A 15 17.157 -1.630 -9.014 1.00 0.00 N ATOM 212 CA THR A 15 16.204 -1.553 -10.146 1.00 0.00 C ATOM 213 C THR A 15 16.604 -0.371 -11.044 1.00 0.00 C ATOM 214 O THR A 15 17.592 0.306 -10.812 1.00 0.00 O ATOM 215 CB THR A 15 14.721 -1.447 -9.555 1.00 0.00 C ATOM 216 OG1 THR A 15 13.925 -2.046 -10.579 1.00 0.00 O ATOM 217 CG2 THR A 15 14.127 -0.062 -9.574 1.00 0.00 C ATOM 0 H THR A 15 17.238 -0.783 -8.452 1.00 0.00 H new ATOM 0 HA THR A 15 16.231 -2.445 -10.772 1.00 0.00 H new ATOM 0 HB THR A 15 14.744 -1.847 -8.541 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.408 -2.787 -10.200 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.122 -0.092 -9.154 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.749 0.609 -8.981 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.081 0.300 -10.601 1.00 0.00 H new ATOM 225 N SER A 16 15.806 -0.184 -12.058 1.00 0.00 N ATOM 226 CA SER A 16 16.053 0.914 -13.034 1.00 0.00 C ATOM 227 C SER A 16 14.733 1.522 -13.495 1.00 0.00 C ATOM 228 O SER A 16 14.494 2.710 -13.378 1.00 0.00 O ATOM 229 CB SER A 16 16.844 0.319 -14.229 1.00 0.00 C ATOM 230 OG SER A 16 17.093 1.407 -15.112 1.00 0.00 O ATOM 0 H SER A 16 14.982 -0.753 -12.254 1.00 0.00 H new ATOM 0 HA SER A 16 16.631 1.714 -12.572 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.777 -0.133 -13.893 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.271 -0.464 -14.726 1.00 0.00 H new ATOM 0 HG SER A 16 17.595 1.088 -15.891 1.00 0.00 H new ATOM 236 N ASP A 17 13.901 0.662 -14.007 1.00 0.00 N ATOM 237 CA ASP A 17 12.574 1.066 -14.517 1.00 0.00 C ATOM 238 C ASP A 17 11.520 0.703 -13.482 1.00 0.00 C ATOM 239 O ASP A 17 10.741 -0.202 -13.680 1.00 0.00 O ATOM 240 CB ASP A 17 12.369 0.327 -15.885 1.00 0.00 C ATOM 241 CG ASP A 17 12.480 -1.209 -15.723 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.551 -1.626 -15.311 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.504 -1.882 -16.016 1.00 0.00 O ATOM 0 H ASP A 17 14.097 -0.335 -14.093 1.00 0.00 H new ATOM 0 HA ASP A 17 12.493 2.140 -14.684 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.391 0.581 -16.294 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.114 0.673 -16.602 1.00 0.00 H new ATOM 248 N CYS A 18 11.533 1.419 -12.380 1.00 0.00 N ATOM 249 CA CYS A 18 10.547 1.176 -11.273 1.00 0.00 C ATOM 250 C CYS A 18 9.178 0.918 -11.924 1.00 0.00 C ATOM 251 O CYS A 18 8.684 -0.193 -11.953 1.00 0.00 O ATOM 252 CB CYS A 18 10.581 2.448 -10.349 1.00 0.00 C ATOM 253 SG CYS A 18 9.871 2.459 -8.678 1.00 0.00 S ATOM 0 H CYS A 18 12.195 2.173 -12.198 1.00 0.00 H new ATOM 0 HA CYS A 18 10.776 0.308 -10.654 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.629 2.730 -10.244 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.089 3.248 -10.902 1.00 0.00 H new ATOM 258 N ASN A 19 8.601 1.975 -12.434 1.00 0.00 N ATOM 259 CA ASN A 19 7.284 1.915 -13.117 1.00 0.00 C ATOM 260 C ASN A 19 7.225 0.659 -13.992 1.00 0.00 C ATOM 261 O ASN A 19 6.193 0.061 -14.182 1.00 0.00 O ATOM 262 CB ASN A 19 7.179 3.151 -13.953 1.00 0.00 C ATOM 263 CG ASN A 19 5.761 3.324 -14.450 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.851 3.593 -13.692 1.00 0.00 O ATOM 265 ND2 ASN A 19 5.545 3.175 -15.721 1.00 0.00 N ATOM 0 H ASN A 19 9.008 2.909 -12.401 1.00 0.00 H new ATOM 0 HA ASN A 19 6.459 1.865 -12.407 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.476 4.021 -13.368 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.864 3.087 -14.799 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.602 3.284 -16.094 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.318 2.949 -16.347 1.00 0.00 H new ATOM 272 N GLY A 20 8.369 0.312 -14.500 1.00 0.00 N ATOM 273 CA GLY A 20 8.499 -0.881 -15.376 1.00 0.00 C ATOM 274 C GLY A 20 8.294 -2.159 -14.573 1.00 0.00 C ATOM 275 O GLY A 20 7.377 -2.913 -14.845 1.00 0.00 O ATOM 0 H GLY A 20 9.241 0.817 -14.341 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.766 -0.829 -16.181 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.484 -0.892 -15.842 1.00 0.00 H new ATOM 279 N GLU A 21 9.129 -2.374 -13.594 1.00 0.00 N ATOM 280 CA GLU A 21 9.012 -3.592 -12.757 1.00 0.00 C ATOM 281 C GLU A 21 7.626 -3.628 -12.112 1.00 0.00 C ATOM 282 O GLU A 21 7.100 -4.689 -11.857 1.00 0.00 O ATOM 283 CB GLU A 21 10.112 -3.586 -11.683 1.00 0.00 C ATOM 284 CG GLU A 21 10.635 -5.056 -11.553 1.00 0.00 C ATOM 285 CD GLU A 21 11.544 -5.262 -10.333 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.233 -4.319 -9.975 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.480 -6.379 -9.831 1.00 0.00 O ATOM 0 H GLU A 21 9.894 -1.749 -13.339 1.00 0.00 H new ATOM 0 HA GLU A 21 9.136 -4.482 -13.374 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.922 -2.912 -11.964 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.719 -3.231 -10.730 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.784 -5.734 -11.484 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.183 -5.322 -12.457 1.00 0.00 H new ATOM 294 N CYS A 22 7.062 -2.475 -11.875 1.00 0.00 N ATOM 295 CA CYS A 22 5.718 -2.398 -11.254 1.00 0.00 C ATOM 296 C CYS A 22 4.680 -2.726 -12.327 1.00 0.00 C ATOM 297 O CYS A 22 3.733 -3.442 -12.049 1.00 0.00 O ATOM 298 CB CYS A 22 5.488 -0.980 -10.688 1.00 0.00 C ATOM 299 SG CYS A 22 6.109 -0.600 -9.028 1.00 0.00 S ATOM 0 H CYS A 22 7.486 -1.572 -12.090 1.00 0.00 H new ATOM 0 HA CYS A 22 5.632 -3.109 -10.432 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.938 -0.269 -11.381 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.414 -0.792 -10.691 1.00 0.00 H new ATOM 304 N LEU A 23 4.868 -2.193 -13.511 1.00 0.00 N ATOM 305 CA LEU A 23 3.932 -2.454 -14.622 1.00 0.00 C ATOM 306 C LEU A 23 3.987 -3.945 -14.943 1.00 0.00 C ATOM 307 O LEU A 23 3.013 -4.517 -15.392 1.00 0.00 O ATOM 308 CB LEU A 23 4.356 -1.616 -15.817 1.00 0.00 C ATOM 309 CG LEU A 23 3.786 -0.161 -15.750 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.386 0.610 -16.901 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.282 -0.130 -15.887 1.00 0.00 C ATOM 0 H LEU A 23 5.648 -1.579 -13.747 1.00 0.00 H new ATOM 0 HA LEU A 23 2.909 -2.186 -14.359 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.444 -1.576 -15.863 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.015 -2.096 -16.734 1.00 0.00 H new ATOM 0 HG LEU A 23 4.039 0.270 -14.781 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.011 1.633 -16.888 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.472 0.620 -16.806 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.109 0.134 -17.842 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.933 0.901 -15.834 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.995 -0.562 -16.846 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.831 -0.707 -15.080 1.00 0.00 H new ATOM 323 N LEU A 24 5.141 -4.518 -14.708 1.00 0.00 N ATOM 324 CA LEU A 24 5.367 -5.967 -14.950 1.00 0.00 C ATOM 325 C LEU A 24 4.438 -6.785 -14.040 1.00 0.00 C ATOM 326 O LEU A 24 3.993 -7.864 -14.373 1.00 0.00 O ATOM 327 CB LEU A 24 6.850 -6.225 -14.643 1.00 0.00 C ATOM 328 CG LEU A 24 7.570 -6.691 -15.905 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.062 -6.664 -15.677 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.162 -8.107 -16.230 1.00 0.00 C ATOM 0 H LEU A 24 5.956 -4.022 -14.348 1.00 0.00 H new ATOM 0 HA LEU A 24 5.143 -6.262 -15.975 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.315 -5.315 -14.264 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.942 -6.980 -13.862 1.00 0.00 H new ATOM 0 HG LEU A 24 7.304 -6.027 -16.728 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.574 -6.997 -16.580 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.375 -5.648 -15.436 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.316 -7.327 -14.850 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.678 -8.436 -17.132 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.428 -8.762 -15.400 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.085 -8.147 -16.393 1.00 0.00 H new ATOM 342 N ARG A 25 4.214 -6.231 -12.890 1.00 0.00 N ATOM 343 CA ARG A 25 3.326 -6.865 -11.877 1.00 0.00 C ATOM 344 C ARG A 25 1.855 -6.472 -12.104 1.00 0.00 C ATOM 345 O ARG A 25 0.971 -6.930 -11.400 1.00 0.00 O ATOM 346 CB ARG A 25 3.895 -6.436 -10.480 1.00 0.00 C ATOM 347 CG ARG A 25 4.963 -7.503 -9.961 1.00 0.00 C ATOM 348 CD ARG A 25 6.065 -6.823 -9.083 1.00 0.00 C ATOM 349 NE ARG A 25 7.159 -6.453 -10.008 1.00 0.00 N ATOM 350 CZ ARG A 25 8.425 -6.632 -9.769 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.993 -5.813 -8.954 1.00 0.00 N ATOM 352 NH2 ARG A 25 9.112 -7.579 -10.331 1.00 0.00 N ATOM 0 H ARG A 25 4.618 -5.341 -12.598 1.00 0.00 H new ATOM 0 HA ARG A 25 3.322 -7.953 -11.949 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.361 -5.454 -10.556 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.081 -6.348 -9.761 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.457 -8.274 -9.380 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.428 -7.999 -10.813 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.670 -5.943 -8.575 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.422 -7.504 -8.310 1.00 0.00 H new ATOM 0 HE ARG A 25 6.902 -6.026 -10.898 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.452 -5.062 -8.526 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.984 -5.915 -8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.660 -8.216 -10.987 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.103 -7.686 -10.117 1.00 0.00 H new ATOM 366 N GLY A 26 1.644 -5.634 -13.090 1.00 0.00 N ATOM 367 CA GLY A 26 0.265 -5.178 -13.421 1.00 0.00 C ATOM 368 C GLY A 26 -0.154 -4.035 -12.514 1.00 0.00 C ATOM 369 O GLY A 26 -1.324 -3.688 -12.453 1.00 0.00 O ATOM 0 H GLY A 26 2.377 -5.245 -13.683 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.223 -4.857 -14.462 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.433 -6.008 -13.315 1.00 0.00 H new ATOM 373 N TYR A 27 0.826 -3.477 -11.844 1.00 0.00 N ATOM 374 CA TYR A 27 0.518 -2.352 -10.926 1.00 0.00 C ATOM 375 C TYR A 27 0.311 -1.067 -11.720 1.00 0.00 C ATOM 376 O TYR A 27 0.888 -0.869 -12.771 1.00 0.00 O ATOM 377 CB TYR A 27 1.678 -2.190 -9.942 1.00 0.00 C ATOM 378 CG TYR A 27 1.811 -3.399 -8.996 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.725 -4.146 -8.575 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.058 -3.744 -8.529 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.888 -5.204 -7.712 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.220 -4.800 -7.665 1.00 0.00 C ATOM 383 CZ TYR A 27 2.141 -5.541 -7.246 1.00 0.00 C ATOM 384 OH TYR A 27 2.326 -6.599 -6.377 1.00 0.00 O ATOM 0 H TYR A 27 1.807 -3.751 -11.895 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.400 -2.563 -10.377 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.607 -2.061 -10.497 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.529 -1.285 -9.353 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.264 -3.895 -8.929 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.921 -3.177 -8.846 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.028 -5.776 -7.397 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.209 -5.051 -7.310 1.00 0.00 H new ATOM 0 HH TYR A 27 3.213 -6.990 -6.522 1.00 0.00 H new ATOM 394 N LYS A 28 -0.539 -0.241 -11.168 1.00 0.00 N ATOM 395 CA LYS A 28 -0.864 1.060 -11.800 1.00 0.00 C ATOM 396 C LYS A 28 0.427 1.768 -12.202 1.00 0.00 C ATOM 397 O LYS A 28 0.508 2.333 -13.276 1.00 0.00 O ATOM 398 CB LYS A 28 -1.682 1.904 -10.787 1.00 0.00 C ATOM 399 CG LYS A 28 -2.967 1.099 -10.395 1.00 0.00 C ATOM 400 CD LYS A 28 -2.876 0.582 -8.923 1.00 0.00 C ATOM 401 CE LYS A 28 -3.421 1.643 -7.946 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.829 1.934 -8.300 1.00 0.00 N ATOM 0 H LYS A 28 -1.027 -0.422 -10.291 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.459 0.916 -12.702 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.084 2.118 -9.901 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.955 2.863 -11.226 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.846 1.733 -10.508 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.093 0.255 -11.074 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.444 -0.343 -8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.840 0.349 -8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.356 1.281 -6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.822 2.552 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.349 2.223 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.859 2.702 -9.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.269 1.082 -8.701 1.00 0.00 H new ATOM 416 N GLY A 29 1.384 1.699 -11.313 1.00 0.00 N ATOM 417 CA GLY A 29 2.695 2.344 -11.567 1.00 0.00 C ATOM 418 C GLY A 29 3.613 2.156 -10.368 1.00 0.00 C ATOM 419 O GLY A 29 3.322 1.370 -9.482 1.00 0.00 O ATOM 0 H GLY A 29 1.307 1.218 -10.417 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.154 1.914 -12.457 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.554 3.407 -11.763 1.00 0.00 H new ATOM 423 N GLY A 30 4.706 2.879 -10.394 1.00 0.00 N ATOM 424 CA GLY A 30 5.697 2.816 -9.291 1.00 0.00 C ATOM 425 C GLY A 30 6.632 4.018 -9.321 1.00 0.00 C ATOM 426 O GLY A 30 6.771 4.682 -10.335 1.00 0.00 O ATOM 0 H GLY A 30 4.951 3.519 -11.149 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.177 2.780 -8.333 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.278 1.898 -9.373 1.00 0.00 H new ATOM 430 N HIS A 31 7.253 4.245 -8.192 1.00 0.00 N ATOM 431 CA HIS A 31 8.199 5.385 -8.074 1.00 0.00 C ATOM 432 C HIS A 31 9.188 5.106 -6.950 1.00 0.00 C ATOM 433 O HIS A 31 8.992 4.206 -6.148 1.00 0.00 O ATOM 434 CB HIS A 31 7.398 6.695 -7.794 1.00 0.00 C ATOM 435 CG HIS A 31 6.807 6.838 -6.360 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.691 7.482 -6.134 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.232 6.405 -5.090 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.392 7.488 -4.874 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.326 6.836 -4.251 1.00 0.00 N ATOM 0 H HIS A 31 7.142 3.686 -7.346 1.00 0.00 H new ATOM 0 HA HIS A 31 8.754 5.508 -9.004 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.053 7.546 -7.983 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.580 6.758 -8.511 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.127 7.924 -6.860 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.120 5.836 -4.857 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.526 7.950 -4.424 1.00 0.00 H new ATOM 448 N CYS A 32 10.216 5.913 -6.906 1.00 0.00 N ATOM 449 CA CYS A 32 11.239 5.733 -5.854 1.00 0.00 C ATOM 450 C CYS A 32 10.762 6.478 -4.624 1.00 0.00 C ATOM 451 O CYS A 32 10.025 7.441 -4.750 1.00 0.00 O ATOM 452 CB CYS A 32 12.544 6.269 -6.402 1.00 0.00 C ATOM 453 SG CYS A 32 13.133 5.357 -7.850 1.00 0.00 S ATOM 0 H CYS A 32 10.384 6.683 -7.553 1.00 0.00 H new ATOM 0 HA CYS A 32 11.395 4.692 -5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.416 7.318 -6.668 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.303 6.229 -5.621 1.00 0.00 H new ATOM 458 N GLY A 33 11.182 5.981 -3.486 1.00 0.00 N ATOM 459 CA GLY A 33 10.792 6.609 -2.194 1.00 0.00 C ATOM 460 C GLY A 33 10.479 8.096 -2.340 1.00 0.00 C ATOM 461 O GLY A 33 9.328 8.471 -2.484 1.00 0.00 O ATOM 0 H GLY A 33 11.783 5.161 -3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.919 6.095 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.599 6.480 -1.472 1.00 0.00 H new ATOM 520 N VAL A 38 16.431 4.554 -1.561 1.00 0.00 N ATOM 521 CA VAL A 38 17.127 3.237 -1.713 1.00 0.00 C ATOM 522 C VAL A 38 16.055 2.149 -1.804 1.00 0.00 C ATOM 523 O VAL A 38 16.363 0.972 -1.795 1.00 0.00 O ATOM 524 CB VAL A 38 18.146 2.929 -0.479 1.00 0.00 C ATOM 525 CG1 VAL A 38 17.637 2.008 0.607 1.00 0.00 C ATOM 526 CG2 VAL A 38 19.404 2.286 -1.009 1.00 0.00 C ATOM 0 HA VAL A 38 17.737 3.260 -2.616 1.00 0.00 H new ATOM 0 HB VAL A 38 18.295 3.910 -0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.407 1.883 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 38 16.744 2.439 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.392 1.037 0.176 1.00 0.00 H new ATOM 0 HG21 VAL A 38 20.084 2.081 -0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 38 19.151 1.352 -1.511 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.887 2.960 -1.717 1.00 0.00 H new ATOM 536 N ASN A 39 14.815 2.559 -1.890 1.00 0.00 N ATOM 537 CA ASN A 39 13.692 1.602 -1.997 1.00 0.00 C ATOM 538 C ASN A 39 12.626 2.164 -2.933 1.00 0.00 C ATOM 539 O ASN A 39 12.230 3.312 -2.789 1.00 0.00 O ATOM 540 CB ASN A 39 13.061 1.347 -0.627 1.00 0.00 C ATOM 541 CG ASN A 39 13.973 0.440 0.202 1.00 0.00 C ATOM 542 OD1 ASN A 39 14.938 0.881 0.781 1.00 0.00 O ATOM 543 ND2 ASN A 39 13.717 -0.832 0.289 1.00 0.00 N ATOM 0 H ASN A 39 14.536 3.540 -1.890 1.00 0.00 H new ATOM 0 HA ASN A 39 14.082 0.663 -2.389 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.903 2.292 -0.107 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.083 0.882 -0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.326 -1.438 0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.907 -1.223 -0.192 1.00 0.00 H new ATOM 550 N CYS A 40 12.185 1.337 -3.846 1.00 0.00 N ATOM 551 CA CYS A 40 11.148 1.769 -4.815 1.00 0.00 C ATOM 552 C CYS A 40 9.869 1.026 -4.439 1.00 0.00 C ATOM 553 O CYS A 40 9.892 -0.161 -4.146 1.00 0.00 O ATOM 554 CB CYS A 40 11.570 1.409 -6.279 1.00 0.00 C ATOM 555 SG CYS A 40 11.454 2.781 -7.458 1.00 0.00 S ATOM 0 H CYS A 40 12.505 0.375 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 40 11.008 2.849 -4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.597 1.043 -6.267 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.944 0.590 -6.632 1.00 0.00 H new ATOM 560 N TRP A 41 8.795 1.772 -4.486 1.00 0.00 N ATOM 561 CA TRP A 41 7.466 1.213 -4.143 1.00 0.00 C ATOM 562 C TRP A 41 6.528 1.474 -5.314 1.00 0.00 C ATOM 563 O TRP A 41 6.758 2.384 -6.101 1.00 0.00 O ATOM 564 CB TRP A 41 6.904 1.895 -2.895 1.00 0.00 C ATOM 565 CG TRP A 41 7.817 1.697 -1.675 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.046 2.258 -1.524 1.00 0.00 C ATOM 567 CD2 TRP A 41 7.536 0.956 -0.579 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.427 1.819 -0.342 1.00 0.00 N ATOM 569 CE2 TRP A 41 8.596 1.030 0.315 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.422 0.192 -0.253 1.00 0.00 C ATOM 571 CZ2 TRP A 41 8.546 0.346 1.529 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.364 -0.493 0.953 1.00 0.00 C ATOM 573 CH2 TRP A 41 7.427 -0.419 1.850 1.00 0.00 C ATOM 0 H TRP A 41 8.789 2.757 -4.752 1.00 0.00 H new ATOM 0 HA TRP A 41 7.559 0.145 -3.945 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.781 2.961 -3.088 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.914 1.494 -2.677 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.579 2.905 -2.205 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.331 2.079 0.052 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.594 0.131 -0.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.374 0.409 2.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.493 -1.084 1.196 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.384 -0.951 2.789 1.00 0.00 H new ATOM 584 N CYS A 42 5.486 0.677 -5.391 1.00 0.00 N ATOM 585 CA CYS A 42 4.559 0.916 -6.518 1.00 0.00 C ATOM 586 C CYS A 42 3.589 2.010 -6.104 1.00 0.00 C ATOM 587 O CYS A 42 3.415 2.304 -4.936 1.00 0.00 O ATOM 588 CB CYS A 42 3.842 -0.382 -6.907 1.00 0.00 C ATOM 589 SG CYS A 42 4.970 -1.577 -7.671 1.00 0.00 S ATOM 0 H CYS A 42 5.254 -0.086 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 42 5.103 1.243 -7.404 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.389 -0.826 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.031 -0.155 -7.599 1.00 0.00 H new ATOM 594 N GLU A 43 2.976 2.588 -7.094 1.00 0.00 N ATOM 595 CA GLU A 43 2.022 3.682 -6.838 1.00 0.00 C ATOM 596 C GLU A 43 0.605 3.180 -6.877 1.00 0.00 C ATOM 597 O GLU A 43 -0.234 3.652 -7.623 1.00 0.00 O ATOM 598 CB GLU A 43 2.290 4.774 -7.874 1.00 0.00 C ATOM 599 CG GLU A 43 3.656 5.394 -7.488 1.00 0.00 C ATOM 600 CD GLU A 43 4.008 6.481 -8.482 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.368 6.053 -9.557 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.911 7.649 -8.129 1.00 0.00 O ATOM 0 H GLU A 43 3.100 2.343 -8.076 1.00 0.00 H new ATOM 0 HA GLU A 43 2.158 4.094 -5.838 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.319 4.359 -8.881 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.501 5.526 -7.862 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.610 5.807 -6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.429 4.626 -7.482 1.00 0.00 H new ATOM 609 N THR A 44 0.408 2.212 -6.017 1.00 0.00 N ATOM 610 CA THR A 44 -0.930 1.607 -5.925 1.00 0.00 C ATOM 611 C THR A 44 -1.683 2.224 -4.734 1.00 0.00 C ATOM 612 O THR A 44 -2.777 2.678 -5.050 1.00 0.00 O ATOM 613 CB THR A 44 -0.734 0.038 -5.835 1.00 0.00 C ATOM 614 OG1 THR A 44 -2.028 -0.539 -5.978 1.00 0.00 O ATOM 615 CG2 THR A 44 -0.208 -0.481 -4.522 1.00 0.00 C ATOM 616 OXT THR A 44 -1.145 2.209 -3.638 1.00 0.00 O ATOM 0 H THR A 44 1.113 1.827 -5.388 1.00 0.00 H new ATOM 0 HA THR A 44 -1.548 1.810 -6.799 1.00 0.00 H new ATOM 0 HB THR A 44 -0.002 -0.220 -6.600 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.958 -1.515 -5.930 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.113 -1.566 -4.571 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.768 -0.040 -4.321 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.899 -0.214 -3.722 1.00 0.00 H new