USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ASP N :NH3+ 144:sc= 1.27 (180deg=-0.0391) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1.1 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 170:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 160:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.58) USER MOD Single : A 19 ASN : amide:sc= -0.956 K(o=-0.96,f=-0.062) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= -0.0582 (180deg=-0.355) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= 0.871 (180deg=0.182) USER MOD Single : A 31 HIS : no HE2:sc= 1 K(o=1,f=-4.4!) USER MOD Single : A 39 ASN : amide:sc= -0.143 K(o=-0.14,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.459 -4.041 -5.173 1.00 0.00 N ATOM 2 CA ASP A 1 5.433 -3.050 -4.775 1.00 0.00 C ATOM 3 C ASP A 1 4.172 -3.208 -5.611 1.00 0.00 C ATOM 4 O ASP A 1 4.207 -3.761 -6.709 1.00 0.00 O ATOM 5 CB ASP A 1 5.999 -1.626 -4.915 1.00 0.00 C ATOM 6 CG ASP A 1 6.541 -1.315 -6.299 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.789 -1.417 -7.288 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.730 -0.950 -6.402 1.00 0.00 O ATOM 0 H1 ASP A 1 7.403 -3.610 -5.105 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.409 -4.866 -4.541 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.287 -4.344 -6.153 1.00 0.00 H new ATOM 0 HA ASP A 1 5.167 -3.225 -3.732 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.215 -0.908 -4.672 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.795 -1.488 -4.184 1.00 0.00 H new ATOM 15 N LYS A 2 3.060 -2.733 -5.078 1.00 0.00 N ATOM 16 CA LYS A 2 1.779 -2.822 -5.759 1.00 0.00 C ATOM 17 C LYS A 2 0.907 -1.630 -5.394 1.00 0.00 C ATOM 18 O LYS A 2 0.632 -1.392 -4.222 1.00 0.00 O ATOM 19 CB LYS A 2 1.076 -4.130 -5.375 1.00 0.00 C ATOM 20 CG LYS A 2 -0.399 -4.192 -5.750 1.00 0.00 C ATOM 21 CD LYS A 2 -0.609 -4.250 -7.254 1.00 0.00 C ATOM 22 CE LYS A 2 -2.089 -4.325 -7.594 1.00 0.00 C ATOM 23 NZ LYS A 2 -2.323 -4.490 -9.051 1.00 0.00 N ATOM 0 H LYS A 2 3.018 -2.277 -4.166 1.00 0.00 H new ATOM 0 HA LYS A 2 1.948 -2.813 -6.836 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.594 -4.960 -5.855 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.170 -4.275 -4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.853 -5.069 -5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.911 -3.318 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.169 -3.369 -7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.093 -5.119 -7.664 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.541 -5.160 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.586 -3.418 -7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.345 -4.536 -9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.915 -3.681 -9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.872 -5.368 -9.378 1.00 0.00 H new ATOM 37 N LEU A 3 0.478 -0.889 -6.400 1.00 0.00 N ATOM 38 CA LEU A 3 -0.367 0.272 -6.183 1.00 0.00 C ATOM 39 C LEU A 3 -1.829 -0.154 -6.247 1.00 0.00 C ATOM 40 O LEU A 3 -2.380 -0.332 -7.333 1.00 0.00 O ATOM 41 CB LEU A 3 -0.066 1.344 -7.243 1.00 0.00 C ATOM 42 CG LEU A 3 -0.534 2.772 -6.922 1.00 0.00 C ATOM 43 CD1 LEU A 3 0.151 3.762 -7.846 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.043 2.905 -7.058 1.00 0.00 C ATOM 0 H LEU A 3 0.702 -1.071 -7.378 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.164 0.698 -5.200 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.011 1.367 -7.410 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.527 1.036 -8.181 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.265 2.988 -5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.186 4.772 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.231 3.699 -7.710 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.099 3.527 -8.881 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.341 3.927 -6.824 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.339 2.666 -8.079 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.532 2.218 -6.368 1.00 0.00 H new ATOM 56 N ILE A 4 -2.456 -0.320 -5.092 1.00 0.00 N ATOM 57 CA ILE A 4 -3.855 -0.722 -5.051 1.00 0.00 C ATOM 58 C ILE A 4 -4.761 0.494 -5.162 1.00 0.00 C ATOM 59 O ILE A 4 -5.866 0.414 -5.694 1.00 0.00 O ATOM 60 CB ILE A 4 -4.200 -1.533 -3.784 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.824 -0.763 -2.516 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.491 -2.879 -3.826 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.208 -1.476 -1.236 1.00 0.00 C ATOM 0 H ILE A 4 -2.024 -0.184 -4.178 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.023 -1.376 -5.907 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.277 -1.699 -3.761 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.749 -0.586 -2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.308 0.213 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.737 -3.448 -2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.814 -3.433 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.413 -2.721 -3.871 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.911 -0.871 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.287 -1.630 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.703 -2.441 -1.192 1.00 0.00 H new ATOM 75 N GLY A 5 -4.272 1.622 -4.675 1.00 0.00 N ATOM 76 CA GLY A 5 -5.031 2.856 -4.740 1.00 0.00 C ATOM 77 C GLY A 5 -4.317 3.994 -4.047 1.00 0.00 C ATOM 78 O GLY A 5 -3.128 3.887 -3.738 1.00 0.00 O ATOM 0 H GLY A 5 -3.357 1.707 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.207 3.119 -5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.008 2.706 -4.280 1.00 0.00 H new ATOM 82 N SER A 6 -5.034 5.077 -3.800 1.00 0.00 N ATOM 83 CA SER A 6 -4.467 6.243 -3.143 1.00 0.00 C ATOM 84 C SER A 6 -4.480 6.068 -1.626 1.00 0.00 C ATOM 85 O SER A 6 -5.439 5.544 -1.054 1.00 0.00 O ATOM 86 CB SER A 6 -5.236 7.503 -3.544 1.00 0.00 C ATOM 87 OG SER A 6 -4.586 8.673 -3.070 1.00 0.00 O ATOM 0 H SER A 6 -6.019 5.173 -4.047 1.00 0.00 H new ATOM 0 HA SER A 6 -3.431 6.350 -3.464 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.326 7.548 -4.629 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.248 7.458 -3.142 1.00 0.00 H new ATOM 0 HG SER A 6 -5.002 9.464 -3.472 1.00 0.00 H new ATOM 93 N CYS A 7 -3.403 6.501 -0.991 1.00 0.00 N ATOM 94 CA CYS A 7 -3.260 6.394 0.454 1.00 0.00 C ATOM 95 C CYS A 7 -3.835 7.621 1.165 1.00 0.00 C ATOM 96 O CYS A 7 -4.266 7.540 2.319 1.00 0.00 O ATOM 97 CB CYS A 7 -1.781 6.212 0.807 1.00 0.00 C ATOM 98 SG CYS A 7 -1.419 6.152 2.590 1.00 0.00 S ATOM 0 H CYS A 7 -2.607 6.934 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.824 5.526 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.424 5.290 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.213 7.030 0.363 1.00 0.00 H new ATOM 103 N VAL A 8 -3.827 8.760 0.484 1.00 0.00 N ATOM 104 CA VAL A 8 -4.334 9.997 1.065 1.00 0.00 C ATOM 105 C VAL A 8 -5.834 10.156 0.821 1.00 0.00 C ATOM 106 O VAL A 8 -6.342 9.836 -0.257 1.00 0.00 O ATOM 107 CB VAL A 8 -3.583 11.231 0.508 1.00 0.00 C ATOM 108 CG1 VAL A 8 -3.964 11.514 -0.940 1.00 0.00 C ATOM 109 CG2 VAL A 8 -3.829 12.450 1.384 1.00 0.00 C ATOM 0 H VAL A 8 -3.476 8.853 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.160 9.936 2.139 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.517 11.005 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.417 12.387 -1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.713 10.652 -1.557 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.035 11.706 -1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.292 13.306 0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.896 12.670 1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.475 12.249 2.395 1.00 0.00 H new ATOM 119 N TRP A 9 -6.541 10.663 1.822 1.00 0.00 N ATOM 120 CA TRP A 9 -7.969 10.880 1.695 1.00 0.00 C ATOM 121 C TRP A 9 -8.223 12.102 0.821 1.00 0.00 C ATOM 122 O TRP A 9 -7.838 13.221 1.168 1.00 0.00 O ATOM 123 CB TRP A 9 -8.618 11.066 3.070 1.00 0.00 C ATOM 124 CG TRP A 9 -10.087 11.359 2.996 1.00 0.00 C ATOM 125 CD1 TRP A 9 -11.025 10.677 2.275 1.00 0.00 C ATOM 126 CD2 TRP A 9 -10.783 12.419 3.659 1.00 0.00 C ATOM 127 NE1 TRP A 9 -12.261 11.250 2.451 1.00 0.00 N ATOM 128 CE2 TRP A 9 -12.138 12.319 3.297 1.00 0.00 C ATOM 129 CE3 TRP A 9 -10.393 13.443 4.525 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -13.104 13.204 3.770 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -11.351 14.320 4.995 1.00 0.00 C ATOM 132 CH2 TRP A 9 -12.693 14.194 4.617 1.00 0.00 C ATOM 0 H TRP A 9 -6.148 10.929 2.725 1.00 0.00 H new ATOM 0 HA TRP A 9 -8.416 10.002 1.228 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.464 10.164 3.662 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.118 11.881 3.593 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.825 9.814 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -13.129 10.931 2.021 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -9.360 13.547 4.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -14.140 13.111 3.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.060 15.116 5.665 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.419 14.894 5.003 1.00 0.00 H new ATOM 143 N GLY A 10 -8.857 11.880 -0.314 1.00 0.00 N ATOM 144 CA GLY A 10 -9.146 12.959 -1.231 1.00 0.00 C ATOM 145 C GLY A 10 -9.403 12.432 -2.620 1.00 0.00 C ATOM 146 O GLY A 10 -10.382 12.802 -3.268 1.00 0.00 O ATOM 0 H GLY A 10 -9.180 10.963 -0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.016 13.515 -0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.309 13.657 -1.252 1.00 0.00 H new ATOM 150 N ALA A 11 -8.525 11.545 -3.066 1.00 0.00 N ATOM 151 CA ALA A 11 -8.654 10.935 -4.378 1.00 0.00 C ATOM 152 C ALA A 11 -9.820 9.954 -4.391 1.00 0.00 C ATOM 153 O ALA A 11 -10.168 9.385 -3.353 1.00 0.00 O ATOM 154 CB ALA A 11 -7.364 10.233 -4.764 1.00 0.00 C ATOM 0 H ALA A 11 -7.713 11.232 -2.534 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.852 11.719 -5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.477 9.781 -5.749 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.549 10.956 -4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.139 9.457 -4.032 1.00 0.00 H new ATOM 160 N VAL A 12 -10.425 9.760 -5.556 1.00 0.00 N ATOM 161 CA VAL A 12 -11.552 8.843 -5.689 1.00 0.00 C ATOM 162 C VAL A 12 -11.112 7.418 -5.371 1.00 0.00 C ATOM 163 O VAL A 12 -11.823 6.662 -4.707 1.00 0.00 O ATOM 164 CB VAL A 12 -12.155 8.883 -7.110 1.00 0.00 C ATOM 165 CG1 VAL A 12 -13.376 7.979 -7.206 1.00 0.00 C ATOM 166 CG2 VAL A 12 -12.513 10.307 -7.501 1.00 0.00 C ATOM 0 H VAL A 12 -10.155 10.225 -6.423 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.317 9.162 -4.981 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.403 8.514 -7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -13.783 8.024 -8.216 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.088 6.953 -6.976 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.132 8.312 -6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.936 10.313 -8.505 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.244 10.705 -6.797 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.616 10.926 -7.481 1.00 0.00 H new ATOM 176 N ASN A 13 -9.923 7.067 -5.840 1.00 0.00 N ATOM 177 CA ASN A 13 -9.358 5.742 -5.612 1.00 0.00 C ATOM 178 C ASN A 13 -8.739 5.634 -4.222 1.00 0.00 C ATOM 179 O ASN A 13 -7.693 5.013 -4.051 1.00 0.00 O ATOM 180 CB ASN A 13 -8.299 5.430 -6.671 1.00 0.00 C ATOM 181 CG ASN A 13 -8.899 5.161 -8.036 1.00 0.00 C ATOM 182 OD1 ASN A 13 -9.643 5.978 -8.578 1.00 0.00 O ATOM 183 ND2 ASN A 13 -8.569 4.017 -8.601 1.00 0.00 N ATOM 0 H ASN A 13 -9.325 7.687 -6.386 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.170 5.018 -5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.605 6.267 -6.742 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.720 4.562 -6.356 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.934 3.780 -9.524 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.949 3.369 -8.116 1.00 0.00 H new ATOM 190 N TYR A 14 -9.387 6.238 -3.238 1.00 0.00 N ATOM 191 CA TYR A 14 -8.900 6.208 -1.869 1.00 0.00 C ATOM 192 C TYR A 14 -9.077 4.822 -1.263 1.00 0.00 C ATOM 193 O TYR A 14 -10.191 4.295 -1.202 1.00 0.00 O ATOM 194 CB TYR A 14 -9.640 7.246 -1.018 1.00 0.00 C ATOM 195 CG TYR A 14 -9.274 7.212 0.451 1.00 0.00 C ATOM 196 CD1 TYR A 14 -7.948 7.249 0.862 1.00 0.00 C ATOM 197 CD2 TYR A 14 -10.260 7.138 1.427 1.00 0.00 C ATOM 198 CE1 TYR A 14 -7.616 7.212 2.202 1.00 0.00 C ATOM 199 CE2 TYR A 14 -9.936 7.102 2.769 1.00 0.00 C ATOM 200 CZ TYR A 14 -8.612 7.139 3.151 1.00 0.00 C ATOM 201 OH TYR A 14 -8.283 7.107 4.488 1.00 0.00 O ATOM 0 H TYR A 14 -10.256 6.757 -3.364 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.837 6.449 -1.882 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.429 8.240 -1.412 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.713 7.085 -1.118 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.164 7.308 0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.298 7.108 1.131 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.580 7.240 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.715 7.045 3.515 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.101 7.056 5.025 1.00 0.00 H new ATOM 211 N THR A 15 -7.982 4.245 -0.807 1.00 0.00 N ATOM 212 CA THR A 15 -8.013 2.937 -0.187 1.00 0.00 C ATOM 213 C THR A 15 -8.336 3.076 1.298 1.00 0.00 C ATOM 214 O THR A 15 -7.803 3.961 1.970 1.00 0.00 O ATOM 215 CB THR A 15 -6.668 2.213 -0.374 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.321 2.201 -1.766 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.731 0.785 0.147 1.00 0.00 C ATOM 0 H THR A 15 -7.054 4.666 -0.856 1.00 0.00 H new ATOM 0 HA THR A 15 -8.789 2.342 -0.668 1.00 0.00 H new ATOM 0 HB THR A 15 -5.910 2.750 0.196 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.358 2.044 -1.862 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.765 0.301 0.000 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.974 0.796 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.499 0.234 -0.395 1.00 0.00 H new ATOM 225 N SER A 16 -9.215 2.211 1.796 1.00 0.00 N ATOM 226 CA SER A 16 -9.624 2.235 3.198 1.00 0.00 C ATOM 227 C SER A 16 -8.403 2.175 4.118 1.00 0.00 C ATOM 228 O SER A 16 -8.265 2.972 5.047 1.00 0.00 O ATOM 229 CB SER A 16 -10.565 1.057 3.478 1.00 0.00 C ATOM 230 OG SER A 16 -11.088 1.108 4.793 1.00 0.00 O ATOM 0 H SER A 16 -9.661 1.478 1.244 1.00 0.00 H new ATOM 0 HA SER A 16 -10.150 3.168 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.385 1.067 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.027 0.120 3.336 1.00 0.00 H new ATOM 0 HG SER A 16 -11.685 0.344 4.938 1.00 0.00 H new ATOM 236 N ASN A 17 -7.512 1.239 3.826 1.00 0.00 N ATOM 237 CA ASN A 17 -6.284 1.067 4.588 1.00 0.00 C ATOM 238 C ASN A 17 -5.346 0.169 3.802 1.00 0.00 C ATOM 239 O ASN A 17 -5.644 -1.004 3.570 1.00 0.00 O ATOM 240 CB ASN A 17 -6.572 0.487 5.979 1.00 0.00 C ATOM 241 CG ASN A 17 -5.311 0.246 6.792 1.00 0.00 C ATOM 242 OD1 ASN A 17 -4.292 0.908 6.601 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.384 -0.678 7.736 1.00 0.00 N ATOM 0 H ASN A 17 -7.619 0.579 3.056 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.813 2.038 4.742 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.224 1.169 6.524 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.113 -0.453 5.870 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.578 -0.861 8.334 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.246 -1.208 7.866 1.00 0.00 H new ATOM 250 N CYS A 18 -4.239 0.747 3.358 1.00 0.00 N ATOM 251 CA CYS A 18 -3.256 0.038 2.548 1.00 0.00 C ATOM 252 C CYS A 18 -2.778 -1.246 3.219 1.00 0.00 C ATOM 253 O CYS A 18 -2.877 -2.328 2.648 1.00 0.00 O ATOM 254 CB CYS A 18 -2.046 0.938 2.285 1.00 0.00 C ATOM 255 SG CYS A 18 -2.437 2.713 2.097 1.00 0.00 S ATOM 0 H CYS A 18 -3.996 1.719 3.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.745 -0.227 1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.339 0.821 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.544 0.593 1.381 1.00 0.00 H new ATOM 260 N ASN A 19 -2.239 -1.107 4.422 1.00 0.00 N ATOM 261 CA ASN A 19 -1.702 -2.238 5.175 1.00 0.00 C ATOM 262 C ASN A 19 -2.699 -3.394 5.281 1.00 0.00 C ATOM 263 O ASN A 19 -2.334 -4.550 5.058 1.00 0.00 O ATOM 264 CB ASN A 19 -1.278 -1.770 6.570 1.00 0.00 C ATOM 265 CG ASN A 19 -0.313 -2.718 7.270 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.256 -2.373 8.307 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.121 -3.913 6.729 1.00 0.00 N ATOM 0 H ASN A 19 -2.160 -0.212 4.904 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.836 -2.617 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.812 -0.788 6.487 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.167 -1.650 7.189 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.513 -4.578 7.172 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.608 -4.168 5.870 1.00 0.00 H new ATOM 274 N ALA A 20 -3.940 -3.086 5.628 1.00 0.00 N ATOM 275 CA ALA A 20 -4.965 -4.113 5.777 1.00 0.00 C ATOM 276 C ALA A 20 -5.365 -4.748 4.447 1.00 0.00 C ATOM 277 O ALA A 20 -5.417 -5.974 4.333 1.00 0.00 O ATOM 278 CB ALA A 20 -6.190 -3.538 6.468 1.00 0.00 C ATOM 0 H ALA A 20 -4.263 -2.136 5.812 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.532 -4.903 6.391 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.947 -4.315 6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.911 -3.168 7.455 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.592 -2.718 5.873 1.00 0.00 H new ATOM 284 N GLU A 21 -5.671 -3.924 3.449 1.00 0.00 N ATOM 285 CA GLU A 21 -6.096 -4.440 2.152 1.00 0.00 C ATOM 286 C GLU A 21 -4.982 -5.226 1.465 1.00 0.00 C ATOM 287 O GLU A 21 -5.235 -6.277 0.875 1.00 0.00 O ATOM 288 CB GLU A 21 -6.602 -3.317 1.245 1.00 0.00 C ATOM 289 CG GLU A 21 -7.332 -3.838 0.017 1.00 0.00 C ATOM 290 CD GLU A 21 -8.091 -2.760 -0.726 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.949 -2.096 -0.110 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.859 -2.596 -1.938 1.00 0.00 O ATOM 0 H GLU A 21 -5.633 -2.907 3.512 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.923 -5.126 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.271 -2.670 1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.759 -2.704 0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.611 -4.297 -0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.028 -4.620 0.320 1.00 0.00 H new ATOM 299 N CYS A 22 -3.751 -4.732 1.551 1.00 0.00 N ATOM 300 CA CYS A 22 -2.619 -5.420 0.941 1.00 0.00 C ATOM 301 C CYS A 22 -2.466 -6.814 1.541 1.00 0.00 C ATOM 302 O CYS A 22 -2.297 -7.799 0.821 1.00 0.00 O ATOM 303 CB CYS A 22 -1.326 -4.628 1.136 1.00 0.00 C ATOM 304 SG CYS A 22 -1.278 -3.019 0.280 1.00 0.00 S ATOM 0 H CYS A 22 -3.513 -3.865 2.033 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.812 -5.506 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.176 -4.461 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.489 -5.234 0.788 1.00 0.00 H new ATOM 309 N LYS A 23 -2.551 -6.888 2.866 1.00 0.00 N ATOM 310 CA LYS A 23 -2.443 -8.156 3.577 1.00 0.00 C ATOM 311 C LYS A 23 -3.574 -9.089 3.154 1.00 0.00 C ATOM 312 O LYS A 23 -3.381 -10.294 2.995 1.00 0.00 O ATOM 313 CB LYS A 23 -2.491 -7.909 5.087 1.00 0.00 C ATOM 314 CG LYS A 23 -2.191 -9.139 5.929 1.00 0.00 C ATOM 315 CD LYS A 23 -0.792 -9.670 5.666 1.00 0.00 C ATOM 316 CE LYS A 23 -0.398 -10.729 6.681 1.00 0.00 C ATOM 317 NZ LYS A 23 -0.247 -10.158 8.045 1.00 0.00 N ATOM 0 H LYS A 23 -2.695 -6.080 3.471 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.492 -8.627 3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.775 -7.127 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.480 -7.534 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.294 -8.891 6.985 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.923 -9.917 5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.745 -10.092 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.077 -8.848 5.701 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.153 -11.515 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.539 -11.194 6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.304 -10.813 8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.248 -9.245 7.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.186 -10.016 8.468 1.00 0.00 H new ATOM 331 N ARG A 24 -4.750 -8.507 2.965 1.00 0.00 N ATOM 332 CA ARG A 24 -5.937 -9.245 2.550 1.00 0.00 C ATOM 333 C ARG A 24 -5.736 -9.893 1.185 1.00 0.00 C ATOM 334 O ARG A 24 -6.004 -11.080 1.003 1.00 0.00 O ATOM 335 CB ARG A 24 -7.121 -8.288 2.474 1.00 0.00 C ATOM 336 CG ARG A 24 -8.436 -8.946 2.096 1.00 0.00 C ATOM 337 CD ARG A 24 -9.422 -7.916 1.574 1.00 0.00 C ATOM 338 NE ARG A 24 -9.546 -6.775 2.479 1.00 0.00 N ATOM 339 CZ ARG A 24 -10.169 -5.640 2.172 1.00 0.00 C ATOM 340 NH1 ARG A 24 -10.712 -5.471 0.971 1.00 0.00 N ATOM 341 NH2 ARG A 24 -10.233 -4.670 3.070 1.00 0.00 N ATOM 0 H ARG A 24 -4.909 -7.508 3.095 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.125 -10.030 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.239 -7.798 3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.896 -7.508 1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.262 -9.708 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.857 -9.453 2.964 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.099 -7.568 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.398 -8.382 1.441 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.128 -6.854 3.406 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.653 -6.215 0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.188 -4.598 0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.807 -4.796 3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.708 -3.796 2.844 1.00 0.00 H new ATOM 355 N ARG A 25 -5.280 -9.094 0.227 1.00 0.00 N ATOM 356 CA ARG A 25 -5.056 -9.574 -1.134 1.00 0.00 C ATOM 357 C ARG A 25 -4.008 -10.683 -1.156 1.00 0.00 C ATOM 358 O ARG A 25 -4.115 -11.637 -1.928 1.00 0.00 O ATOM 359 CB ARG A 25 -4.624 -8.431 -2.056 1.00 0.00 C ATOM 360 CG ARG A 25 -5.617 -7.282 -2.122 1.00 0.00 C ATOM 361 CD ARG A 25 -5.366 -6.408 -3.340 1.00 0.00 C ATOM 362 NE ARG A 25 -6.206 -5.212 -3.348 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.458 -4.489 -4.438 1.00 0.00 C ATOM 364 NH1 ARG A 25 -5.973 -4.862 -5.619 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.183 -3.384 -4.341 1.00 0.00 N ATOM 0 H ARG A 25 -5.057 -8.108 0.367 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.000 -9.978 -1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.662 -8.047 -1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.473 -8.826 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.632 -7.677 -2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.541 -6.680 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.317 -6.113 -3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.553 -6.987 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.624 -4.913 -2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.405 -5.706 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.169 -4.304 -6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.546 -3.090 -3.434 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.378 -2.827 -5.173 1.00 0.00 H new ATOM 379 N GLY A 26 -3.006 -10.558 -0.302 1.00 0.00 N ATOM 380 CA GLY A 26 -1.963 -11.563 -0.237 1.00 0.00 C ATOM 381 C GLY A 26 -0.573 -10.968 -0.328 1.00 0.00 C ATOM 382 O GLY A 26 0.340 -11.584 -0.876 1.00 0.00 O ATOM 0 H GLY A 26 -2.894 -9.780 0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.056 -12.118 0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.102 -12.278 -1.048 1.00 0.00 H new ATOM 386 N TYR A 27 -0.413 -9.774 0.220 1.00 0.00 N ATOM 387 CA TYR A 27 0.873 -9.093 0.219 1.00 0.00 C ATOM 388 C TYR A 27 1.387 -8.994 1.645 1.00 0.00 C ATOM 389 O TYR A 27 0.616 -9.160 2.592 1.00 0.00 O ATOM 390 CB TYR A 27 0.760 -7.695 -0.402 1.00 0.00 C ATOM 391 CG TYR A 27 0.313 -7.697 -1.848 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.020 -7.891 -2.186 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.226 -7.495 -2.875 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.430 -7.888 -3.505 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.823 -7.489 -4.196 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.506 -7.687 -4.505 1.00 0.00 C ATOM 397 OH TYR A 27 -0.914 -7.686 -5.822 1.00 0.00 O ATOM 0 H TYR A 27 -1.163 -9.253 0.674 1.00 0.00 H new ATOM 0 HA TYR A 27 1.574 -9.669 -0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.056 -7.104 0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.728 -7.199 -0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.749 -8.047 -1.404 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.268 -7.340 -2.637 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.470 -8.043 -3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.545 -7.330 -4.983 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.141 -7.530 -6.404 1.00 0.00 H new ATOM 407 N LYS A 28 2.681 -8.736 1.802 1.00 0.00 N ATOM 408 CA LYS A 28 3.284 -8.629 3.131 1.00 0.00 C ATOM 409 C LYS A 28 2.578 -7.559 3.951 1.00 0.00 C ATOM 410 O LYS A 28 2.278 -7.755 5.129 1.00 0.00 O ATOM 411 CB LYS A 28 4.773 -8.295 3.022 1.00 0.00 C ATOM 412 CG LYS A 28 5.549 -9.258 2.145 1.00 0.00 C ATOM 413 CD LYS A 28 5.504 -10.679 2.680 1.00 0.00 C ATOM 414 CE LYS A 28 6.049 -11.664 1.661 1.00 0.00 C ATOM 415 NZ LYS A 28 5.231 -11.679 0.419 1.00 0.00 N ATOM 0 H LYS A 28 3.333 -8.597 1.030 1.00 0.00 H new ATOM 0 HA LYS A 28 3.174 -9.591 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.882 -7.286 2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.210 -8.293 4.020 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.140 -9.238 1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.586 -8.930 2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.086 -10.743 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.477 -10.943 2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.078 -11.402 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.069 -12.663 2.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.230 -12.638 0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.255 -11.396 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.635 -11.014 -0.271 1.00 0.00 H new ATOM 429 N GLY A 29 2.306 -6.435 3.313 1.00 0.00 N ATOM 430 CA GLY A 29 1.627 -5.350 3.977 1.00 0.00 C ATOM 431 C GLY A 29 1.619 -4.100 3.131 1.00 0.00 C ATOM 432 O GLY A 29 1.606 -4.180 1.904 1.00 0.00 O ATOM 0 H GLY A 29 2.546 -6.255 2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.602 -5.645 4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.115 -5.143 4.929 1.00 0.00 H new ATOM 436 N GLY A 30 1.652 -2.954 3.780 1.00 0.00 N ATOM 437 CA GLY A 30 1.661 -1.693 3.075 1.00 0.00 C ATOM 438 C GLY A 30 2.052 -0.568 4.000 1.00 0.00 C ATOM 439 O GLY A 30 1.436 -0.383 5.048 1.00 0.00 O ATOM 0 H GLY A 30 1.673 -2.872 4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.359 -1.743 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.674 -1.499 2.655 1.00 0.00 H new ATOM 443 N HIS A 31 3.087 0.166 3.633 1.00 0.00 N ATOM 444 CA HIS A 31 3.566 1.260 4.467 1.00 0.00 C ATOM 445 C HIS A 31 3.244 2.619 3.862 1.00 0.00 C ATOM 446 O HIS A 31 3.859 3.617 4.232 1.00 0.00 O ATOM 447 CB HIS A 31 5.079 1.143 4.701 1.00 0.00 C ATOM 448 CG HIS A 31 5.883 0.992 3.442 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.182 -0.231 2.884 1.00 0.00 N ATOM 450 CD2 HIS A 31 6.414 1.921 2.611 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.860 -0.049 1.766 1.00 0.00 C ATOM 452 NE2 HIS A 31 7.013 1.248 1.577 1.00 0.00 N ATOM 0 H HIS A 31 3.611 0.028 2.769 1.00 0.00 H new ATOM 0 HA HIS A 31 3.046 1.183 5.422 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.423 2.029 5.235 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.271 0.286 5.347 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.920 -1.137 3.274 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.373 2.993 2.739 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.227 -0.829 1.116 1.00 0.00 H new ATOM 461 N CYS A 32 2.283 2.657 2.943 1.00 0.00 N ATOM 462 CA CYS A 32 1.890 3.909 2.300 1.00 0.00 C ATOM 463 C CYS A 32 3.116 4.562 1.638 1.00 0.00 C ATOM 464 O CYS A 32 3.767 3.941 0.795 1.00 0.00 O ATOM 465 CB CYS A 32 1.231 4.839 3.336 1.00 0.00 C ATOM 466 SG CYS A 32 0.591 6.415 2.675 1.00 0.00 S ATOM 0 H CYS A 32 1.763 1.838 2.627 1.00 0.00 H new ATOM 0 HA CYS A 32 1.158 3.712 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.409 4.303 3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.959 5.060 4.116 1.00 0.00 H new ATOM 542 N VAL A 38 2.396 8.857 -2.504 1.00 0.00 N ATOM 543 CA VAL A 38 1.050 9.113 -2.010 1.00 0.00 C ATOM 544 C VAL A 38 0.068 8.053 -2.517 1.00 0.00 C ATOM 545 O VAL A 38 -1.016 8.368 -3.011 1.00 0.00 O ATOM 546 CB VAL A 38 0.561 10.514 -2.421 1.00 0.00 C ATOM 547 CG1 VAL A 38 -0.579 10.973 -1.527 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.703 11.519 -2.392 1.00 0.00 C ATOM 0 HA VAL A 38 1.090 9.064 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 38 0.189 10.452 -3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.907 11.965 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.411 10.273 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.238 11.010 -0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.331 12.501 -2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.114 11.574 -1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.483 11.204 -3.085 1.00 0.00 H new ATOM 558 N ASN A 39 0.458 6.794 -2.392 1.00 0.00 N ATOM 559 CA ASN A 39 -0.362 5.677 -2.835 1.00 0.00 C ATOM 560 C ASN A 39 -0.170 4.489 -1.911 1.00 0.00 C ATOM 561 O ASN A 39 0.875 4.348 -1.276 1.00 0.00 O ATOM 562 CB ASN A 39 -0.007 5.271 -4.272 1.00 0.00 C ATOM 563 CG ASN A 39 -0.425 6.306 -5.298 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.613 6.558 -5.493 1.00 0.00 O ATOM 565 ND2 ASN A 39 0.548 6.923 -5.949 1.00 0.00 N ATOM 0 H ASN A 39 1.350 6.518 -1.981 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.405 5.993 -2.809 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.069 5.110 -4.343 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.488 4.321 -4.505 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.325 7.637 -6.642 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.521 6.684 -5.758 1.00 0.00 H new ATOM 572 N CYS A 40 -1.179 3.639 -1.841 1.00 0.00 N ATOM 573 CA CYS A 40 -1.128 2.455 -1.010 1.00 0.00 C ATOM 574 C CYS A 40 -0.227 1.404 -1.642 1.00 0.00 C ATOM 575 O CYS A 40 -0.694 0.530 -2.373 1.00 0.00 O ATOM 576 CB CYS A 40 -2.534 1.900 -0.815 1.00 0.00 C ATOM 577 SG CYS A 40 -3.538 2.811 0.398 1.00 0.00 S ATOM 0 H CYS A 40 -2.052 3.751 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.715 2.722 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.051 1.907 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.460 0.859 -0.500 1.00 0.00 H new ATOM 582 N TRP A 41 1.067 1.512 -1.376 1.00 0.00 N ATOM 583 CA TRP A 41 2.037 0.587 -1.931 1.00 0.00 C ATOM 584 C TRP A 41 2.111 -0.700 -1.121 1.00 0.00 C ATOM 585 O TRP A 41 2.570 -0.706 0.025 1.00 0.00 O ATOM 586 CB TRP A 41 3.417 1.241 -2.005 1.00 0.00 C ATOM 587 CG TRP A 41 3.496 2.325 -3.035 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.567 3.671 -2.816 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.490 2.148 -4.453 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.621 4.338 -4.018 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.573 3.425 -5.035 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.427 1.031 -5.287 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.595 3.614 -6.412 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.447 1.221 -6.652 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.530 2.502 -7.204 1.00 0.00 C ATOM 0 H TRP A 41 1.467 2.234 -0.777 1.00 0.00 H new ATOM 0 HA TRP A 41 1.708 0.331 -2.938 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.669 1.656 -1.029 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.163 0.479 -2.230 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.579 4.142 -1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.686 5.349 -4.132 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.364 0.036 -4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.661 4.603 -6.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.398 0.364 -7.307 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.543 2.616 -8.278 1.00 0.00 H new ATOM 606 N CYS A 42 1.666 -1.785 -1.735 1.00 0.00 N ATOM 607 CA CYS A 42 1.685 -3.094 -1.104 1.00 0.00 C ATOM 608 C CYS A 42 3.080 -3.692 -1.176 1.00 0.00 C ATOM 609 O CYS A 42 3.727 -3.656 -2.226 1.00 0.00 O ATOM 610 CB CYS A 42 0.695 -4.036 -1.784 1.00 0.00 C ATOM 611 SG CYS A 42 -1.044 -3.515 -1.671 1.00 0.00 S ATOM 0 H CYS A 42 1.283 -1.783 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 42 1.396 -2.970 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.965 -4.129 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.793 -5.027 -1.341 1.00 0.00 H new ATOM 616 N GLU A 43 3.535 -4.245 -0.067 1.00 0.00 N ATOM 617 CA GLU A 43 4.846 -4.861 -0.003 1.00 0.00 C ATOM 618 C GLU A 43 4.803 -6.237 -0.660 1.00 0.00 C ATOM 619 O GLU A 43 3.953 -7.069 -0.324 1.00 0.00 O ATOM 620 CB GLU A 43 5.303 -4.948 1.453 1.00 0.00 C ATOM 621 CG GLU A 43 5.361 -3.584 2.124 1.00 0.00 C ATOM 622 CD GLU A 43 5.710 -3.646 3.594 1.00 0.00 C ATOM 623 OE1 GLU A 43 5.923 -4.754 4.125 1.00 0.00 O ATOM 624 OE2 GLU A 43 5.770 -2.571 4.232 1.00 0.00 O ATOM 0 H GLU A 43 3.011 -4.280 0.807 1.00 0.00 H new ATOM 0 HA GLU A 43 5.568 -4.252 -0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.622 -5.594 2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.288 -5.413 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.098 -2.967 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.396 -3.091 2.009 1.00 0.00 H new ATOM 631 N THR A 44 5.702 -6.446 -1.615 1.00 0.00 N ATOM 632 CA THR A 44 5.777 -7.692 -2.364 1.00 0.00 C ATOM 633 C THR A 44 5.958 -8.895 -1.443 1.00 0.00 C ATOM 634 O THR A 44 5.208 -9.885 -1.591 1.00 0.00 O ATOM 635 CB THR A 44 6.945 -7.649 -3.363 1.00 0.00 C ATOM 636 OG1 THR A 44 7.131 -6.306 -3.835 1.00 0.00 O ATOM 637 CG2 THR A 44 6.680 -8.566 -4.544 1.00 0.00 C ATOM 638 OXT THR A 44 6.852 -8.850 -0.575 1.00 0.00 O ATOM 0 H THR A 44 6.399 -5.755 -1.891 1.00 0.00 H new ATOM 0 HA THR A 44 4.833 -7.801 -2.899 1.00 0.00 H new ATOM 0 HB THR A 44 7.846 -7.989 -2.852 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.877 -6.283 -4.470 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.520 -8.519 -5.237 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.559 -9.590 -4.190 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.770 -8.249 -5.054 1.00 0.00 H new