USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 440 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 22 SER OG : rot -88:sc= 0.574 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.752 USER MOD Set 2.1: A 8 ASN : amide:sc= 1.01 K(o=2.3,f=-1) USER MOD Set 2.2: A 11 SER OG : rot -150:sc= 1.3 USER MOD Single : A 3 THR OG1 : rot -170:sc= 0.0858 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -89:sc= 1.19 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= 1.29 (180deg=0.94) USER MOD Single : A 18 TYR OH : rot -75:sc= 0.755 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00284 USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0947 USER MOD Single : A 38 SER OG : rot 100:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.855 K(o=-0.85,f=-0.15) USER MOD Single : A 45 LYS NZ :NH3+ -128:sc= 1.1 (180deg=-1.55!) USER MOD Single : A 48 LYS NZ :NH3+ -146:sc= 0.192 (180deg=0.0229) USER MOD Single : A 52 THR OG1 : rot -62:sc= 0.78 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.777 USER MOD Single : A 56 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.6!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 65 ASN : amide:sc= 0.173 K(o=0.17,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 -0.941 13.103 -4.597 1.00 0.00 N ATOM 15 CA ALA A 2 0.129 12.156 -4.860 1.00 0.00 C ATOM 16 C ALA A 2 1.337 12.461 -3.989 1.00 0.00 C ATOM 17 O ALA A 2 2.139 13.339 -4.306 1.00 0.00 O ATOM 18 CB ALA A 2 0.507 12.184 -6.334 1.00 0.00 C ATOM 0 HA ALA A 2 -0.224 11.155 -4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.310 11.470 -6.517 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.361 11.917 -6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.843 13.185 -6.604 1.00 0.00 H new ATOM 24 N THR A 3 1.454 11.747 -2.883 1.00 0.00 N ATOM 25 CA THR A 3 2.555 11.944 -1.962 1.00 0.00 C ATOM 26 C THR A 3 3.825 11.244 -2.444 1.00 0.00 C ATOM 27 O THR A 3 3.790 10.089 -2.874 1.00 0.00 O ATOM 28 CB THR A 3 2.200 11.415 -0.564 1.00 0.00 C ATOM 29 OG1 THR A 3 0.844 10.941 -0.554 1.00 0.00 O ATOM 30 CG2 THR A 3 2.375 12.496 0.491 1.00 0.00 C ATOM 0 H THR A 3 0.794 11.022 -2.602 1.00 0.00 H new ATOM 0 HA THR A 3 2.738 13.018 -1.915 1.00 0.00 H new ATOM 0 HB THR A 3 2.877 10.594 -0.327 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.570 10.753 0.368 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.117 12.094 1.471 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.412 12.832 0.499 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.722 13.338 0.261 1.00 0.00 H new ATOM 38 N THR A 4 4.939 11.957 -2.382 1.00 0.00 N ATOM 39 CA THR A 4 6.241 11.373 -2.658 1.00 0.00 C ATOM 40 C THR A 4 6.809 10.782 -1.371 1.00 0.00 C ATOM 41 O THR A 4 7.254 11.515 -0.489 1.00 0.00 O ATOM 42 CB THR A 4 7.217 12.420 -3.224 1.00 0.00 C ATOM 43 OG1 THR A 4 6.491 13.420 -3.956 1.00 0.00 O ATOM 44 CG2 THR A 4 8.247 11.764 -4.132 1.00 0.00 C ATOM 0 H THR A 4 4.966 12.948 -2.141 1.00 0.00 H new ATOM 0 HA THR A 4 6.117 10.591 -3.407 1.00 0.00 H new ATOM 0 HB THR A 4 7.739 12.889 -2.390 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.118 14.084 -4.312 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.926 12.523 -4.520 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.814 11.026 -3.565 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.740 11.272 -4.962 1.00 0.00 H new ATOM 52 N ILE A 5 6.772 9.464 -1.261 1.00 0.00 N ATOM 53 CA ILE A 5 7.139 8.794 -0.021 1.00 0.00 C ATOM 54 C ILE A 5 8.644 8.579 0.078 1.00 0.00 C ATOM 55 O ILE A 5 9.311 8.254 -0.908 1.00 0.00 O ATOM 56 CB ILE A 5 6.403 7.439 0.140 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.098 6.324 -0.650 1.00 0.00 C ATOM 58 CG2 ILE A 5 4.952 7.569 -0.295 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.650 4.932 -0.261 1.00 0.00 C ATOM 0 H ILE A 5 6.492 8.836 -2.014 1.00 0.00 H new ATOM 0 HA ILE A 5 6.829 9.453 0.790 1.00 0.00 H new ATOM 0 HB ILE A 5 6.434 7.168 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.910 6.473 -1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.175 6.404 -0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.449 6.609 -0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.454 8.319 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.912 7.872 -1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.185 4.196 -0.862 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.863 4.763 0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.579 4.833 -0.435 1.00 0.00 H new ATOM 71 N GLY A 6 9.174 8.794 1.269 1.00 0.00 N ATOM 72 CA GLY A 6 10.562 8.494 1.529 1.00 0.00 C ATOM 73 C GLY A 6 10.703 7.191 2.286 1.00 0.00 C ATOM 74 O GLY A 6 9.745 6.418 2.361 1.00 0.00 O ATOM 0 H GLY A 6 8.663 9.174 2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.107 8.432 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.011 9.303 2.105 1.00 0.00 H new ATOM 78 N PRO A 7 11.871 6.922 2.878 1.00 0.00 N ATOM 79 CA PRO A 7 12.120 5.676 3.604 1.00 0.00 C ATOM 80 C PRO A 7 11.493 5.684 4.997 1.00 0.00 C ATOM 81 O PRO A 7 11.091 4.643 5.520 1.00 0.00 O ATOM 82 CB PRO A 7 13.654 5.620 3.720 1.00 0.00 C ATOM 83 CG PRO A 7 14.175 6.788 2.939 1.00 0.00 C ATOM 84 CD PRO A 7 13.056 7.784 2.864 1.00 0.00 C ATOM 0 HA PRO A 7 11.685 4.818 3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.968 5.677 4.762 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.041 4.682 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.048 7.222 3.426 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.487 6.479 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.068 8.473 3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.109 8.388 1.958 1.00 0.00 H new ATOM 92 N ASN A 8 11.380 6.871 5.575 1.00 0.00 N ATOM 93 CA ASN A 8 10.887 7.023 6.938 1.00 0.00 C ATOM 94 C ASN A 8 9.428 7.460 6.934 1.00 0.00 C ATOM 95 O ASN A 8 9.024 8.336 7.694 1.00 0.00 O ATOM 96 CB ASN A 8 11.741 8.043 7.695 1.00 0.00 C ATOM 97 CG ASN A 8 11.963 7.660 9.145 1.00 0.00 C ATOM 98 OD1 ASN A 8 11.224 8.085 10.035 1.00 0.00 O ATOM 99 ND2 ASN A 8 12.976 6.846 9.393 1.00 0.00 N ATOM 0 H ASN A 8 11.625 7.749 5.118 1.00 0.00 H new ATOM 0 HA ASN A 8 10.957 6.059 7.441 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.706 8.143 7.198 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.258 9.019 7.651 1.00 0.00 H new ATOM 0 HD21 ASN A 8 13.168 6.548 10.349 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.565 6.516 8.628 1.00 0.00 H new ATOM 106 N THR A 9 8.643 6.843 6.067 1.00 0.00 N ATOM 107 CA THR A 9 7.236 7.180 5.939 1.00 0.00 C ATOM 108 C THR A 9 6.416 6.538 7.054 1.00 0.00 C ATOM 109 O THR A 9 5.763 7.227 7.839 1.00 0.00 O ATOM 110 CB THR A 9 6.704 6.712 4.578 1.00 0.00 C ATOM 111 OG1 THR A 9 7.639 5.793 3.993 1.00 0.00 O ATOM 112 CG2 THR A 9 6.487 7.894 3.643 1.00 0.00 C ATOM 0 H THR A 9 8.958 6.103 5.439 1.00 0.00 H new ATOM 0 HA THR A 9 7.140 8.263 6.016 1.00 0.00 H new ATOM 0 HB THR A 9 5.745 6.217 4.729 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.299 6.289 3.465 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.110 7.536 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.763 8.579 4.085 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.432 8.414 3.489 1.00 0.00 H new ATOM 120 N CYS A 10 6.466 5.218 7.131 1.00 0.00 N ATOM 121 CA CYS A 10 5.747 4.490 8.163 1.00 0.00 C ATOM 122 C CYS A 10 6.717 3.969 9.217 1.00 0.00 C ATOM 123 O CYS A 10 6.863 2.760 9.404 1.00 0.00 O ATOM 124 CB CYS A 10 4.958 3.334 7.544 1.00 0.00 C ATOM 125 SG CYS A 10 3.550 3.864 6.515 1.00 0.00 S ATOM 0 H CYS A 10 6.998 4.629 6.490 1.00 0.00 H new ATOM 0 HA CYS A 10 5.045 5.170 8.646 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.633 2.732 6.936 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.589 2.691 8.343 1.00 0.00 H new ATOM 130 N SER A 11 7.385 4.888 9.899 1.00 0.00 N ATOM 131 CA SER A 11 8.363 4.524 10.909 1.00 0.00 C ATOM 132 C SER A 11 7.684 4.095 12.207 1.00 0.00 C ATOM 133 O SER A 11 7.474 4.900 13.116 1.00 0.00 O ATOM 134 CB SER A 11 9.305 5.699 11.160 1.00 0.00 C ATOM 135 OG SER A 11 8.809 6.885 10.552 1.00 0.00 O ATOM 0 H SER A 11 7.266 5.893 9.770 1.00 0.00 H new ATOM 0 HA SER A 11 8.939 3.675 10.542 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.420 5.856 12.233 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.294 5.469 10.764 1.00 0.00 H new ATOM 0 HG SER A 11 9.560 7.459 10.293 1.00 0.00 H new ATOM 141 N ILE A 12 7.313 2.826 12.270 1.00 0.00 N ATOM 142 CA ILE A 12 6.737 2.246 13.476 1.00 0.00 C ATOM 143 C ILE A 12 7.446 0.938 13.792 1.00 0.00 C ATOM 144 O ILE A 12 7.935 0.722 14.899 1.00 0.00 O ATOM 145 CB ILE A 12 5.224 1.965 13.323 1.00 0.00 C ATOM 146 CG1 ILE A 12 4.529 3.090 12.550 1.00 0.00 C ATOM 147 CG2 ILE A 12 4.579 1.785 14.689 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.550 2.587 11.513 1.00 0.00 C ATOM 0 H ILE A 12 7.401 2.171 11.493 1.00 0.00 H new ATOM 0 HA ILE A 12 6.868 2.968 14.282 1.00 0.00 H new ATOM 0 HB ILE A 12 5.108 1.043 12.754 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.003 3.734 13.254 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.284 3.704 12.059 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.514 1.588 14.565 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.046 0.946 15.204 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.714 2.692 15.278 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.093 3.435 11.002 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.076 1.966 10.787 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.774 1.997 12.001 1.00 0.00 H new ATOM 160 N ASP A 13 7.504 0.083 12.789 1.00 0.00 N ATOM 161 CA ASP A 13 8.173 -1.203 12.884 1.00 0.00 C ATOM 162 C ASP A 13 8.418 -1.704 11.473 1.00 0.00 C ATOM 163 O ASP A 13 8.694 -0.903 10.580 1.00 0.00 O ATOM 164 CB ASP A 13 7.317 -2.205 13.669 1.00 0.00 C ATOM 165 CG ASP A 13 8.151 -3.216 14.430 1.00 0.00 C ATOM 166 OD1 ASP A 13 9.275 -3.526 13.985 1.00 0.00 O ATOM 167 OD2 ASP A 13 7.682 -3.712 15.475 1.00 0.00 O ATOM 0 H ASP A 13 7.085 0.262 11.877 1.00 0.00 H new ATOM 0 HA ASP A 13 9.118 -1.095 13.417 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.681 -1.663 14.370 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.656 -2.730 12.980 1.00 0.00 H new ATOM 172 N ASP A 14 8.294 -3.004 11.252 1.00 0.00 N ATOM 173 CA ASP A 14 8.327 -3.535 9.898 1.00 0.00 C ATOM 174 C ASP A 14 6.964 -3.333 9.244 1.00 0.00 C ATOM 175 O ASP A 14 6.250 -4.290 8.938 1.00 0.00 O ATOM 176 CB ASP A 14 8.707 -5.017 9.881 1.00 0.00 C ATOM 177 CG ASP A 14 9.058 -5.501 8.486 1.00 0.00 C ATOM 178 OD1 ASP A 14 10.086 -5.049 7.937 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.304 -6.329 7.929 1.00 0.00 O ATOM 0 H ASP A 14 8.171 -3.704 11.984 1.00 0.00 H new ATOM 0 HA ASP A 14 9.091 -2.996 9.337 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.556 -5.181 10.545 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.878 -5.608 10.271 1.00 0.00 H new ATOM 184 N TYR A 15 6.599 -2.071 9.079 1.00 0.00 N ATOM 185 CA TYR A 15 5.339 -1.701 8.462 1.00 0.00 C ATOM 186 C TYR A 15 5.610 -1.105 7.097 1.00 0.00 C ATOM 187 O TYR A 15 6.256 -0.063 6.980 1.00 0.00 O ATOM 188 CB TYR A 15 4.583 -0.697 9.334 1.00 0.00 C ATOM 189 CG TYR A 15 3.637 -1.343 10.322 1.00 0.00 C ATOM 190 CD1 TYR A 15 2.476 -1.976 9.894 1.00 0.00 C ATOM 191 CD2 TYR A 15 3.908 -1.318 11.683 1.00 0.00 C ATOM 192 CE1 TYR A 15 1.614 -2.566 10.795 1.00 0.00 C ATOM 193 CE2 TYR A 15 3.052 -1.909 12.590 1.00 0.00 C ATOM 194 CZ TYR A 15 1.905 -2.529 12.142 1.00 0.00 C ATOM 195 OH TYR A 15 1.048 -3.120 13.042 1.00 0.00 O ATOM 0 H TYR A 15 7.169 -1.276 9.370 1.00 0.00 H new ATOM 0 HA TYR A 15 4.719 -2.592 8.357 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.304 -0.087 9.879 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.018 -0.023 8.690 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.245 -2.006 8.839 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.803 -0.828 12.038 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.716 -3.054 10.447 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.280 -1.886 13.646 1.00 0.00 H new ATOM 0 HH TYR A 15 1.398 -3.006 13.950 1.00 0.00 H new ATOM 205 N LYS A 16 5.122 -1.769 6.071 1.00 0.00 N ATOM 206 CA LYS A 16 5.414 -1.372 4.709 1.00 0.00 C ATOM 207 C LYS A 16 4.514 -0.217 4.283 1.00 0.00 C ATOM 208 O LYS A 16 3.301 -0.244 4.516 1.00 0.00 O ATOM 209 CB LYS A 16 5.247 -2.562 3.758 1.00 0.00 C ATOM 210 CG LYS A 16 6.359 -3.595 3.870 1.00 0.00 C ATOM 211 CD LYS A 16 6.095 -4.590 4.992 1.00 0.00 C ATOM 212 CE LYS A 16 6.735 -5.939 4.711 1.00 0.00 C ATOM 213 NZ LYS A 16 8.106 -6.042 5.285 1.00 0.00 N ATOM 0 H LYS A 16 4.520 -2.588 6.154 1.00 0.00 H new ATOM 0 HA LYS A 16 6.450 -1.035 4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.292 -3.046 3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.207 -2.194 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.455 -4.130 2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.308 -3.090 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.483 -4.192 5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.020 -4.717 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.109 -6.729 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.781 -6.100 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.633 -6.792 4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.601 -5.135 5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.042 -6.271 6.297 1.00 0.00 H new ATOM 227 N PRO A 17 5.104 0.821 3.674 1.00 0.00 N ATOM 228 CA PRO A 17 4.355 1.958 3.151 1.00 0.00 C ATOM 229 C PRO A 17 3.701 1.611 1.825 1.00 0.00 C ATOM 230 O PRO A 17 4.336 1.628 0.771 1.00 0.00 O ATOM 231 CB PRO A 17 5.425 3.038 2.965 1.00 0.00 C ATOM 232 CG PRO A 17 6.698 2.292 2.751 1.00 0.00 C ATOM 233 CD PRO A 17 6.557 0.969 3.463 1.00 0.00 C ATOM 0 HA PRO A 17 3.545 2.272 3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.195 3.678 2.113 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.489 3.684 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.882 2.140 1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.545 2.854 3.144 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.957 0.151 2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.099 0.967 4.409 1.00 0.00 H new ATOM 241 N TYR A 18 2.430 1.267 1.889 1.00 0.00 N ATOM 242 CA TYR A 18 1.709 0.818 0.718 1.00 0.00 C ATOM 243 C TYR A 18 0.994 1.976 0.046 1.00 0.00 C ATOM 244 O TYR A 18 0.289 2.747 0.697 1.00 0.00 O ATOM 245 CB TYR A 18 0.698 -0.259 1.103 1.00 0.00 C ATOM 246 CG TYR A 18 1.303 -1.634 1.256 1.00 0.00 C ATOM 247 CD1 TYR A 18 1.580 -2.420 0.146 1.00 0.00 C ATOM 248 CD2 TYR A 18 1.598 -2.144 2.510 1.00 0.00 C ATOM 249 CE1 TYR A 18 2.136 -3.677 0.282 1.00 0.00 C ATOM 250 CE2 TYR A 18 2.152 -3.398 2.657 1.00 0.00 C ATOM 251 CZ TYR A 18 2.420 -4.160 1.540 1.00 0.00 C ATOM 252 OH TYR A 18 2.975 -5.409 1.681 1.00 0.00 O ATOM 0 H TYR A 18 1.875 1.291 2.744 1.00 0.00 H new ATOM 0 HA TYR A 18 2.430 0.400 0.015 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.219 0.024 2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.084 -0.298 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.357 -2.042 -0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.390 -1.549 3.387 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.346 -4.276 -0.591 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.375 -3.781 3.642 1.00 0.00 H new ATOM 0 HH TYR A 18 2.291 -6.091 1.518 1.00 0.00 H new ATOM 262 N CYS A 19 1.193 2.092 -1.251 1.00 0.00 N ATOM 263 CA CYS A 19 0.492 3.077 -2.049 1.00 0.00 C ATOM 264 C CYS A 19 -0.893 2.554 -2.390 1.00 0.00 C ATOM 265 O CYS A 19 -1.050 1.702 -3.264 1.00 0.00 O ATOM 266 CB CYS A 19 1.286 3.372 -3.321 1.00 0.00 C ATOM 267 SG CYS A 19 2.980 3.957 -3.000 1.00 0.00 S ATOM 0 H CYS A 19 1.842 1.509 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 19 0.390 4.004 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.331 2.469 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.755 4.124 -3.905 1.00 0.00 H new ATOM 272 N CYS A 20 -1.892 3.041 -1.679 1.00 0.00 N ATOM 273 CA CYS A 20 -3.238 2.532 -1.824 1.00 0.00 C ATOM 274 C CYS A 20 -4.088 3.442 -2.684 1.00 0.00 C ATOM 275 O CYS A 20 -4.156 4.653 -2.460 1.00 0.00 O ATOM 276 CB CYS A 20 -3.890 2.361 -0.457 1.00 0.00 C ATOM 277 SG CYS A 20 -4.297 0.636 -0.045 1.00 0.00 S ATOM 0 H CYS A 20 -1.794 3.790 -0.994 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.170 1.563 -2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.221 2.758 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.802 2.957 -0.423 1.00 0.00 H new ATOM 282 N GLN A 21 -4.719 2.852 -3.680 1.00 0.00 N ATOM 283 CA GLN A 21 -5.708 3.550 -4.472 1.00 0.00 C ATOM 284 C GLN A 21 -6.943 3.791 -3.618 1.00 0.00 C ATOM 285 O GLN A 21 -7.451 2.865 -2.982 1.00 0.00 O ATOM 286 CB GLN A 21 -6.070 2.734 -5.711 1.00 0.00 C ATOM 287 CG GLN A 21 -5.449 3.267 -6.987 1.00 0.00 C ATOM 288 CD GLN A 21 -6.272 4.377 -7.605 1.00 0.00 C ATOM 289 OE1 GLN A 21 -6.466 5.436 -7.005 1.00 0.00 O ATOM 290 NE2 GLN A 21 -6.773 4.140 -8.803 1.00 0.00 N ATOM 0 H GLN A 21 -4.562 1.884 -3.960 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.301 4.505 -4.803 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.750 1.703 -5.564 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.154 2.719 -5.822 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.446 3.637 -6.774 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.343 2.453 -7.705 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.589 3.250 -9.266 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.344 4.847 -9.266 1.00 0.00 H new ATOM 299 N SER A 22 -7.419 5.025 -3.595 1.00 0.00 N ATOM 300 CA SER A 22 -8.556 5.383 -2.765 1.00 0.00 C ATOM 301 C SER A 22 -9.860 4.926 -3.413 1.00 0.00 C ATOM 302 O SER A 22 -10.585 5.717 -4.022 1.00 0.00 O ATOM 303 CB SER A 22 -8.566 6.892 -2.540 1.00 0.00 C ATOM 304 OG SER A 22 -7.303 7.454 -2.863 1.00 0.00 O ATOM 0 H SER A 22 -7.035 5.796 -4.142 1.00 0.00 H new ATOM 0 HA SER A 22 -8.467 4.880 -1.802 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.342 7.351 -3.153 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.811 7.108 -1.500 1.00 0.00 H new ATOM 0 HG SER A 22 -6.723 7.430 -2.074 1.00 0.00 H new ATOM 310 N MET A 23 -10.148 3.640 -3.272 1.00 0.00 N ATOM 311 CA MET A 23 -11.341 3.049 -3.854 1.00 0.00 C ATOM 312 C MET A 23 -12.558 3.384 -3.004 1.00 0.00 C ATOM 313 O MET A 23 -12.804 2.769 -1.968 1.00 0.00 O ATOM 314 CB MET A 23 -11.179 1.533 -3.980 1.00 0.00 C ATOM 315 CG MET A 23 -11.238 1.043 -5.417 1.00 0.00 C ATOM 316 SD MET A 23 -9.624 1.052 -6.223 1.00 0.00 S ATOM 317 CE MET A 23 -9.112 -0.642 -5.949 1.00 0.00 C ATOM 0 H MET A 23 -9.565 2.982 -2.755 1.00 0.00 H new ATOM 0 HA MET A 23 -11.486 3.463 -4.852 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.226 1.238 -3.541 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.962 1.041 -3.403 1.00 0.00 H new ATOM 0 HG2 MET A 23 -11.643 0.031 -5.435 1.00 0.00 H new ATOM 0 HG3 MET A 23 -11.926 1.672 -5.983 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.128 -0.800 -6.389 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.066 -0.840 -4.878 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.830 -1.319 -6.413 1.00 0.00 H new ATOM 327 N SER A 24 -13.301 4.378 -3.453 1.00 0.00 N ATOM 328 CA SER A 24 -14.457 4.863 -2.722 1.00 0.00 C ATOM 329 C SER A 24 -15.689 4.034 -3.062 1.00 0.00 C ATOM 330 O SER A 24 -16.228 4.122 -4.169 1.00 0.00 O ATOM 331 CB SER A 24 -14.676 6.340 -3.048 1.00 0.00 C ATOM 332 OG SER A 24 -13.443 6.954 -3.404 1.00 0.00 O ATOM 0 H SER A 24 -13.122 4.869 -4.329 1.00 0.00 H new ATOM 0 HA SER A 24 -14.280 4.763 -1.651 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.389 6.437 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.109 6.849 -2.187 1.00 0.00 H new ATOM 0 HG SER A 24 -13.596 7.899 -3.612 1.00 0.00 H new ATOM 338 N GLY A 25 -16.117 3.222 -2.108 1.00 0.00 N ATOM 339 CA GLY A 25 -17.237 2.334 -2.329 1.00 0.00 C ATOM 340 C GLY A 25 -16.841 0.883 -2.161 1.00 0.00 C ATOM 341 O GLY A 25 -17.696 -0.010 -2.110 1.00 0.00 O ATOM 0 H GLY A 25 -15.704 3.163 -1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.037 2.576 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.633 2.490 -3.333 1.00 0.00 H new ATOM 345 N SER A 26 -15.541 0.648 -2.074 1.00 0.00 N ATOM 346 CA SER A 26 -15.007 -0.690 -1.893 1.00 0.00 C ATOM 347 C SER A 26 -14.172 -0.752 -0.619 1.00 0.00 C ATOM 348 O SER A 26 -13.476 0.207 -0.281 1.00 0.00 O ATOM 349 CB SER A 26 -14.159 -1.078 -3.108 1.00 0.00 C ATOM 350 OG SER A 26 -14.242 -0.082 -4.118 1.00 0.00 O ATOM 0 H SER A 26 -14.830 1.377 -2.127 1.00 0.00 H new ATOM 0 HA SER A 26 -15.832 -1.396 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.120 -1.210 -2.805 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.500 -2.034 -3.505 1.00 0.00 H new ATOM 0 HG SER A 26 -13.827 -0.415 -4.941 1.00 0.00 H new ATOM 356 N ALA A 27 -14.258 -1.865 0.096 1.00 0.00 N ATOM 357 CA ALA A 27 -13.500 -2.037 1.328 1.00 0.00 C ATOM 358 C ALA A 27 -12.061 -2.436 1.026 1.00 0.00 C ATOM 359 O ALA A 27 -11.126 -1.984 1.689 1.00 0.00 O ATOM 360 CB ALA A 27 -14.163 -3.074 2.219 1.00 0.00 C ATOM 0 H ALA A 27 -14.844 -2.661 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.486 -1.084 1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.584 -3.190 3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.173 -2.748 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.208 -4.029 1.695 1.00 0.00 H new ATOM 366 N SER A 28 -11.894 -3.284 0.023 1.00 0.00 N ATOM 367 CA SER A 28 -10.576 -3.725 -0.394 1.00 0.00 C ATOM 368 C SER A 28 -9.881 -2.640 -1.208 1.00 0.00 C ATOM 369 O SER A 28 -10.222 -2.405 -2.368 1.00 0.00 O ATOM 370 CB SER A 28 -10.703 -5.006 -1.218 1.00 0.00 C ATOM 371 OG SER A 28 -12.036 -5.493 -1.191 1.00 0.00 O ATOM 0 H SER A 28 -12.661 -3.682 -0.519 1.00 0.00 H new ATOM 0 HA SER A 28 -9.973 -3.925 0.491 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.403 -4.813 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.026 -5.765 -0.826 1.00 0.00 H new ATOM 0 HG SER A 28 -12.096 -6.312 -1.726 1.00 0.00 H new ATOM 377 N LEU A 29 -8.922 -1.967 -0.593 1.00 0.00 N ATOM 378 CA LEU A 29 -8.163 -0.939 -1.285 1.00 0.00 C ATOM 379 C LEU A 29 -6.948 -1.553 -1.963 1.00 0.00 C ATOM 380 O LEU A 29 -6.344 -2.499 -1.449 1.00 0.00 O ATOM 381 CB LEU A 29 -7.724 0.176 -0.328 1.00 0.00 C ATOM 382 CG LEU A 29 -8.191 0.032 1.120 1.00 0.00 C ATOM 383 CD1 LEU A 29 -6.997 -0.147 2.045 1.00 0.00 C ATOM 384 CD2 LEU A 29 -9.011 1.246 1.533 1.00 0.00 C ATOM 0 H LEU A 29 -8.652 -2.113 0.380 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.812 -0.496 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.635 0.227 -0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.091 1.127 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.822 -0.853 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.345 -0.248 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.446 -1.043 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.343 0.722 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.337 1.130 2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.401 2.145 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.883 1.334 0.885 1.00 0.00 H new ATOM 396 N GLY A 30 -6.601 -1.022 -3.122 1.00 0.00 N ATOM 397 CA GLY A 30 -5.462 -1.526 -3.853 1.00 0.00 C ATOM 398 C GLY A 30 -4.166 -0.922 -3.365 1.00 0.00 C ATOM 399 O GLY A 30 -3.834 0.208 -3.711 1.00 0.00 O ATOM 0 H GLY A 30 -7.090 -0.248 -3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.417 -2.610 -3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.587 -1.309 -4.914 1.00 0.00 H new ATOM 403 N CYS A 31 -3.437 -1.680 -2.566 1.00 0.00 N ATOM 404 CA CYS A 31 -2.213 -1.200 -1.954 1.00 0.00 C ATOM 405 C CYS A 31 -0.997 -1.827 -2.621 1.00 0.00 C ATOM 406 O CYS A 31 -0.759 -3.026 -2.498 1.00 0.00 O ATOM 407 CB CYS A 31 -2.210 -1.535 -0.462 1.00 0.00 C ATOM 408 SG CYS A 31 -2.544 -0.117 0.636 1.00 0.00 S ATOM 0 H CYS A 31 -3.676 -2.642 -2.324 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.165 -0.119 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.957 -2.306 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.241 -1.960 -0.200 1.00 0.00 H new ATOM 413 N VAL A 32 -0.237 -1.022 -3.340 1.00 0.00 N ATOM 414 CA VAL A 32 0.989 -1.500 -3.959 1.00 0.00 C ATOM 415 C VAL A 32 2.188 -1.054 -3.135 1.00 0.00 C ATOM 416 O VAL A 32 2.247 0.091 -2.694 1.00 0.00 O ATOM 417 CB VAL A 32 1.144 -1.016 -5.418 1.00 0.00 C ATOM 418 CG1 VAL A 32 1.015 -2.191 -6.372 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.112 0.048 -5.759 1.00 0.00 C ATOM 0 H VAL A 32 -0.444 -0.038 -3.510 1.00 0.00 H new ATOM 0 HA VAL A 32 0.936 -2.588 -3.986 1.00 0.00 H new ATOM 0 HB VAL A 32 2.134 -0.572 -5.524 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.126 -1.840 -7.398 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.791 -2.924 -6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.035 -2.653 -6.250 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.247 0.368 -6.792 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.890 -0.364 -5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.238 0.903 -5.095 1.00 0.00 H new ATOM 429 N VAL A 33 3.122 -1.970 -2.912 1.00 0.00 N ATOM 430 CA VAL A 33 4.271 -1.712 -2.048 1.00 0.00 C ATOM 431 C VAL A 33 5.090 -0.513 -2.533 1.00 0.00 C ATOM 432 O VAL A 33 5.489 -0.442 -3.697 1.00 0.00 O ATOM 433 CB VAL A 33 5.175 -2.965 -1.927 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.576 -3.491 -3.298 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.404 -2.670 -1.081 1.00 0.00 C ATOM 0 H VAL A 33 3.107 -2.905 -3.320 1.00 0.00 H new ATOM 0 HA VAL A 33 3.877 -1.472 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 33 4.597 -3.742 -1.427 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.210 -4.370 -3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.682 -3.761 -3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.124 -2.719 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.022 -3.566 -1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.979 -1.867 -1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.093 -2.365 -0.082 1.00 0.00 H new ATOM 445 N GLY A 34 5.297 0.441 -1.631 1.00 0.00 N ATOM 446 CA GLY A 34 6.108 1.598 -1.936 1.00 0.00 C ATOM 447 C GLY A 34 7.560 1.226 -2.126 1.00 0.00 C ATOM 448 O GLY A 34 8.133 0.484 -1.326 1.00 0.00 O ATOM 0 H GLY A 34 4.912 0.429 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.733 2.077 -2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.021 2.327 -1.130 1.00 0.00 H new ATOM 452 N VAL A 35 8.161 1.748 -3.182 1.00 0.00 N ATOM 453 CA VAL A 35 9.530 1.392 -3.531 1.00 0.00 C ATOM 454 C VAL A 35 10.535 2.312 -2.845 1.00 0.00 C ATOM 455 O VAL A 35 11.744 2.147 -3.002 1.00 0.00 O ATOM 456 CB VAL A 35 9.761 1.436 -5.058 1.00 0.00 C ATOM 457 CG1 VAL A 35 10.748 0.356 -5.479 1.00 0.00 C ATOM 458 CG2 VAL A 35 8.449 1.284 -5.816 1.00 0.00 C ATOM 0 H VAL A 35 7.725 2.420 -3.814 1.00 0.00 H new ATOM 0 HA VAL A 35 9.683 0.371 -3.182 1.00 0.00 H new ATOM 0 HB VAL A 35 10.183 2.410 -5.307 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.899 0.401 -6.558 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.700 0.515 -4.972 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.353 -0.623 -5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.642 1.319 -6.888 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.990 0.329 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.775 2.095 -5.542 1.00 0.00 H new ATOM 468 N ILE A 36 10.017 3.272 -2.075 1.00 0.00 N ATOM 469 CA ILE A 36 10.847 4.240 -1.353 1.00 0.00 C ATOM 470 C ILE A 36 11.478 5.242 -2.323 1.00 0.00 C ATOM 471 O ILE A 36 12.321 4.888 -3.149 1.00 0.00 O ATOM 472 CB ILE A 36 11.956 3.552 -0.518 1.00 0.00 C ATOM 473 CG1 ILE A 36 11.347 2.590 0.511 1.00 0.00 C ATOM 474 CG2 ILE A 36 12.831 4.587 0.174 1.00 0.00 C ATOM 475 CD1 ILE A 36 10.336 3.237 1.433 1.00 0.00 C ATOM 0 H ILE A 36 9.015 3.400 -1.935 1.00 0.00 H new ATOM 0 HA ILE A 36 10.188 4.768 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 36 12.581 2.974 -1.199 1.00 0.00 H new ATOM 0 HG12 ILE A 36 10.867 1.766 -0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 36 12.149 2.161 1.111 1.00 0.00 H new ATOM 0 HG21 ILE A 36 13.603 4.081 0.755 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.300 5.226 -0.574 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.218 5.196 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.951 2.493 2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.814 4.043 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.513 3.642 0.844 1.00 0.00 H new ATOM 487 N GLY A 37 11.063 6.496 -2.215 1.00 0.00 N ATOM 488 CA GLY A 37 11.507 7.510 -3.151 1.00 0.00 C ATOM 489 C GLY A 37 10.586 7.587 -4.351 1.00 0.00 C ATOM 490 O GLY A 37 10.948 8.119 -5.404 1.00 0.00 O ATOM 0 H GLY A 37 10.424 6.831 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.541 8.479 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.521 7.285 -3.481 1.00 0.00 H new ATOM 494 N SER A 38 9.388 7.048 -4.182 1.00 0.00 N ATOM 495 CA SER A 38 8.407 6.985 -5.251 1.00 0.00 C ATOM 496 C SER A 38 7.157 7.775 -4.879 1.00 0.00 C ATOM 497 O SER A 38 6.936 8.091 -3.708 1.00 0.00 O ATOM 498 CB SER A 38 8.044 5.523 -5.513 1.00 0.00 C ATOM 499 OG SER A 38 8.812 4.661 -4.685 1.00 0.00 O ATOM 0 H SER A 38 9.070 6.643 -3.301 1.00 0.00 H new ATOM 0 HA SER A 38 8.833 7.425 -6.153 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.982 5.367 -5.324 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.220 5.281 -6.561 1.00 0.00 H new ATOM 0 HG SER A 38 8.273 4.381 -3.916 1.00 0.00 H new ATOM 505 N GLN A 39 6.347 8.099 -5.874 1.00 0.00 N ATOM 506 CA GLN A 39 5.081 8.772 -5.631 1.00 0.00 C ATOM 507 C GLN A 39 3.979 7.734 -5.480 1.00 0.00 C ATOM 508 O GLN A 39 3.757 6.923 -6.378 1.00 0.00 O ATOM 509 CB GLN A 39 4.734 9.750 -6.764 1.00 0.00 C ATOM 510 CG GLN A 39 5.725 9.749 -7.920 1.00 0.00 C ATOM 511 CD GLN A 39 6.865 10.734 -7.725 1.00 0.00 C ATOM 512 OE1 GLN A 39 8.022 10.417 -7.993 1.00 0.00 O ATOM 513 NE2 GLN A 39 6.551 11.929 -7.254 1.00 0.00 N ATOM 0 H GLN A 39 6.543 7.907 -6.856 1.00 0.00 H new ATOM 0 HA GLN A 39 5.172 9.352 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.744 9.504 -7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.675 10.758 -6.353 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.135 8.746 -8.039 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.198 9.990 -8.843 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.579 12.155 -7.043 1.00 0.00 H new ATOM 0 HE22 GLN A 39 7.281 12.625 -7.101 1.00 0.00 H new ATOM 522 N CYS A 40 3.300 7.754 -4.341 1.00 0.00 N ATOM 523 CA CYS A 40 2.285 6.750 -4.038 1.00 0.00 C ATOM 524 C CYS A 40 1.020 6.959 -4.864 1.00 0.00 C ATOM 525 O CYS A 40 0.172 6.070 -4.951 1.00 0.00 O ATOM 526 CB CYS A 40 1.947 6.766 -2.546 1.00 0.00 C ATOM 527 SG CYS A 40 2.714 5.408 -1.606 1.00 0.00 S ATOM 0 H CYS A 40 3.432 8.454 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 40 2.699 5.777 -4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.268 7.717 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.865 6.712 -2.427 1.00 0.00 H new ATOM 532 N GLY A 41 0.884 8.139 -5.448 1.00 0.00 N ATOM 533 CA GLY A 41 -0.242 8.411 -6.318 1.00 0.00 C ATOM 534 C GLY A 41 -1.477 8.859 -5.564 1.00 0.00 C ATOM 535 O GLY A 41 -2.094 9.862 -5.921 1.00 0.00 O ATOM 0 H GLY A 41 1.535 8.916 -5.335 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.038 9.182 -7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.478 7.513 -6.890 1.00 0.00 H new ATOM 539 N ALA A 42 -1.839 8.121 -4.525 1.00 0.00 N ATOM 540 CA ALA A 42 -3.023 8.441 -3.744 1.00 0.00 C ATOM 541 C ALA A 42 -2.742 8.353 -2.242 1.00 0.00 C ATOM 542 O ALA A 42 -1.865 9.047 -1.724 1.00 0.00 O ATOM 543 CB ALA A 42 -4.174 7.526 -4.143 1.00 0.00 C ATOM 0 H ALA A 42 -1.330 7.297 -4.204 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.307 9.471 -3.958 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.057 7.773 -3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.396 7.661 -5.202 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.894 6.488 -3.960 1.00 0.00 H new ATOM 549 N SER A 43 -3.476 7.493 -1.551 1.00 0.00 N ATOM 550 CA SER A 43 -3.390 7.396 -0.103 1.00 0.00 C ATOM 551 C SER A 43 -2.288 6.430 0.331 1.00 0.00 C ATOM 552 O SER A 43 -2.276 5.262 -0.062 1.00 0.00 O ATOM 553 CB SER A 43 -4.738 6.942 0.458 1.00 0.00 C ATOM 554 OG SER A 43 -5.800 7.270 -0.431 1.00 0.00 O ATOM 0 H SER A 43 -4.143 6.848 -1.975 1.00 0.00 H new ATOM 0 HA SER A 43 -3.139 8.381 0.291 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.721 5.865 0.627 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.910 7.414 1.425 1.00 0.00 H new ATOM 0 HG SER A 43 -6.651 6.968 -0.050 1.00 0.00 H new ATOM 560 N VAL A 44 -1.357 6.926 1.133 1.00 0.00 N ATOM 561 CA VAL A 44 -0.307 6.085 1.693 1.00 0.00 C ATOM 562 C VAL A 44 -0.821 5.373 2.938 1.00 0.00 C ATOM 563 O VAL A 44 -1.324 6.010 3.865 1.00 0.00 O ATOM 564 CB VAL A 44 0.952 6.899 2.059 1.00 0.00 C ATOM 565 CG1 VAL A 44 2.129 5.976 2.346 1.00 0.00 C ATOM 566 CG2 VAL A 44 1.300 7.883 0.953 1.00 0.00 C ATOM 0 H VAL A 44 -1.307 7.906 1.411 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.031 5.358 0.929 1.00 0.00 H new ATOM 0 HB VAL A 44 0.735 7.466 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.005 6.572 2.602 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.881 5.319 3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.344 5.375 1.462 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.191 8.445 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.491 7.338 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.468 8.571 0.804 1.00 0.00 H new ATOM 576 N LYS A 45 -0.719 4.056 2.947 1.00 0.00 N ATOM 577 CA LYS A 45 -1.212 3.268 4.063 1.00 0.00 C ATOM 578 C LYS A 45 -0.081 2.514 4.745 1.00 0.00 C ATOM 579 O LYS A 45 0.717 1.840 4.090 1.00 0.00 O ATOM 580 CB LYS A 45 -2.278 2.278 3.587 1.00 0.00 C ATOM 581 CG LYS A 45 -3.481 2.939 2.933 1.00 0.00 C ATOM 582 CD LYS A 45 -4.520 3.365 3.955 1.00 0.00 C ATOM 583 CE LYS A 45 -5.269 2.170 4.520 1.00 0.00 C ATOM 584 NZ LYS A 45 -5.898 2.482 5.827 1.00 0.00 N ATOM 0 H LYS A 45 -0.300 3.510 2.195 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.654 3.954 4.785 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.826 1.585 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.618 1.687 4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.152 3.810 2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.933 2.247 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.033 3.907 4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.227 4.053 3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.037 1.855 3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.581 1.333 4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.622 1.763 6.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.581 3.418 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.933 2.484 5.723 1.00 0.00 H new ATOM 598 N CYS A 46 -0.017 2.633 6.060 1.00 0.00 N ATOM 599 CA CYS A 46 0.943 1.881 6.849 1.00 0.00 C ATOM 600 C CYS A 46 0.354 0.517 7.162 1.00 0.00 C ATOM 601 O CYS A 46 -0.384 0.344 8.137 1.00 0.00 O ATOM 602 CB CYS A 46 1.292 2.630 8.136 1.00 0.00 C ATOM 603 SG CYS A 46 2.079 4.252 7.860 1.00 0.00 S ATOM 0 H CYS A 46 -0.622 3.247 6.606 1.00 0.00 H new ATOM 0 HA CYS A 46 1.866 1.758 6.282 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.382 2.774 8.719 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.960 2.011 8.735 1.00 0.00 H new ATOM 608 N CYS A 47 0.668 -0.447 6.321 1.00 0.00 N ATOM 609 CA CYS A 47 0.014 -1.736 6.383 1.00 0.00 C ATOM 610 C CYS A 47 0.987 -2.844 6.738 1.00 0.00 C ATOM 611 O CYS A 47 2.184 -2.760 6.452 1.00 0.00 O ATOM 612 CB CYS A 47 -0.652 -2.041 5.045 1.00 0.00 C ATOM 613 SG CYS A 47 -2.059 -3.186 5.163 1.00 0.00 S ATOM 0 H CYS A 47 1.372 -0.362 5.587 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.739 -1.691 7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.994 -1.107 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.091 -2.463 4.369 1.00 0.00 H new ATOM 618 N LYS A 48 0.461 -3.881 7.370 1.00 0.00 N ATOM 619 CA LYS A 48 1.235 -5.065 7.680 1.00 0.00 C ATOM 620 C LYS A 48 0.825 -6.201 6.755 1.00 0.00 C ATOM 621 O LYS A 48 0.665 -7.343 7.186 1.00 0.00 O ATOM 622 CB LYS A 48 1.023 -5.480 9.135 1.00 0.00 C ATOM 623 CG LYS A 48 2.309 -5.872 9.851 1.00 0.00 C ATOM 624 CD LYS A 48 2.615 -7.354 9.695 1.00 0.00 C ATOM 625 CE LYS A 48 3.645 -7.598 8.605 1.00 0.00 C ATOM 626 NZ LYS A 48 4.026 -9.033 8.508 1.00 0.00 N ATOM 0 H LYS A 48 -0.510 -3.923 7.680 1.00 0.00 H new ATOM 0 HA LYS A 48 2.291 -4.840 7.534 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.553 -4.657 9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.329 -6.320 9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.138 -5.286 9.455 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.224 -5.628 10.910 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.983 -7.752 10.641 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.698 -7.893 9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.245 -7.264 7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.534 -7.000 8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.028 -9.109 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.878 -9.495 9.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.439 -9.500 7.788 1.00 0.00 H new ATOM 640 N ASP A 49 0.630 -5.872 5.487 1.00 0.00 N ATOM 641 CA ASP A 49 0.266 -6.873 4.498 1.00 0.00 C ATOM 642 C ASP A 49 1.417 -7.858 4.321 1.00 0.00 C ATOM 643 O ASP A 49 2.584 -7.460 4.270 1.00 0.00 O ATOM 644 CB ASP A 49 -0.078 -6.216 3.155 1.00 0.00 C ATOM 645 CG ASP A 49 0.034 -7.179 1.986 1.00 0.00 C ATOM 646 OD1 ASP A 49 -0.784 -8.124 1.909 1.00 0.00 O ATOM 647 OD2 ASP A 49 0.939 -6.996 1.147 1.00 0.00 O ATOM 0 H ASP A 49 0.717 -4.924 5.121 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.617 -7.406 4.850 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.093 -5.820 3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.588 -5.369 2.988 1.00 0.00 H new ATOM 652 N ASP A 50 1.098 -9.135 4.254 1.00 0.00 N ATOM 653 CA ASP A 50 2.118 -10.154 4.084 1.00 0.00 C ATOM 654 C ASP A 50 2.285 -10.468 2.606 1.00 0.00 C ATOM 655 O ASP A 50 1.763 -11.474 2.115 1.00 0.00 O ATOM 656 CB ASP A 50 1.764 -11.418 4.868 1.00 0.00 C ATOM 657 CG ASP A 50 2.922 -11.915 5.708 1.00 0.00 C ATOM 658 OD1 ASP A 50 3.101 -11.416 6.842 1.00 0.00 O ATOM 659 OD2 ASP A 50 3.659 -12.810 5.245 1.00 0.00 O ATOM 0 H ASP A 50 0.145 -9.492 4.314 1.00 0.00 H new ATOM 0 HA ASP A 50 3.062 -9.775 4.476 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.910 -11.215 5.514 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.459 -12.201 4.173 1.00 0.00 H new ATOM 664 N VAL A 51 2.989 -9.566 1.916 1.00 0.00 N ATOM 665 CA VAL A 51 3.246 -9.650 0.472 1.00 0.00 C ATOM 666 C VAL A 51 3.414 -11.087 -0.007 1.00 0.00 C ATOM 667 O VAL A 51 4.408 -11.749 0.295 1.00 0.00 O ATOM 668 CB VAL A 51 4.499 -8.842 0.068 1.00 0.00 C ATOM 669 CG1 VAL A 51 4.103 -7.573 -0.666 1.00 0.00 C ATOM 670 CG2 VAL A 51 5.360 -8.517 1.283 1.00 0.00 C ATOM 0 H VAL A 51 3.404 -8.742 2.351 1.00 0.00 H new ATOM 0 HA VAL A 51 2.366 -9.222 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 51 5.093 -9.458 -0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.999 -7.018 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.545 -7.832 -1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.480 -6.957 -0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 51 6.234 -7.948 0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.780 -7.927 1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.682 -9.443 1.759 1.00 0.00 H new ATOM 680 N THR A 52 2.430 -11.561 -0.750 1.00 0.00 N ATOM 681 CA THR A 52 2.417 -12.935 -1.222 1.00 0.00 C ATOM 682 C THR A 52 2.514 -12.986 -2.745 1.00 0.00 C ATOM 683 O THR A 52 2.444 -11.951 -3.415 1.00 0.00 O ATOM 684 CB THR A 52 1.131 -13.640 -0.756 1.00 0.00 C ATOM 685 OG1 THR A 52 0.327 -12.720 0.000 1.00 0.00 O ATOM 686 CG2 THR A 52 1.452 -14.855 0.100 1.00 0.00 C ATOM 0 H THR A 52 1.623 -11.010 -1.042 1.00 0.00 H new ATOM 0 HA THR A 52 3.282 -13.450 -0.803 1.00 0.00 H new ATOM 0 HB THR A 52 0.585 -13.976 -1.638 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.821 -12.432 0.796 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.525 -15.333 0.415 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.046 -15.562 -0.479 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.016 -14.542 0.979 1.00 0.00 H new ATOM 694 N ASN A 53 2.668 -14.186 -3.292 1.00 0.00 N ATOM 695 CA ASN A 53 2.798 -14.371 -4.740 1.00 0.00 C ATOM 696 C ASN A 53 1.435 -14.313 -5.432 1.00 0.00 C ATOM 697 O ASN A 53 1.345 -14.352 -6.661 1.00 0.00 O ATOM 698 CB ASN A 53 3.486 -15.712 -5.040 1.00 0.00 C ATOM 699 CG ASN A 53 2.500 -16.850 -5.264 1.00 0.00 C ATOM 700 OD1 ASN A 53 1.746 -17.224 -4.362 1.00 0.00 O ATOM 701 ND2 ASN A 53 2.502 -17.410 -6.466 1.00 0.00 N ATOM 0 H ASN A 53 2.707 -15.052 -2.755 1.00 0.00 H new ATOM 0 HA ASN A 53 3.409 -13.557 -5.131 1.00 0.00 H new ATOM 0 HB2 ASN A 53 4.113 -15.602 -5.925 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.146 -15.969 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.864 -18.179 -6.671 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.141 -17.072 -7.185 1.00 0.00 H new ATOM 708 N THR A 54 0.378 -14.187 -4.639 1.00 0.00 N ATOM 709 CA THR A 54 -0.981 -14.214 -5.154 1.00 0.00 C ATOM 710 C THR A 54 -1.378 -12.877 -5.780 1.00 0.00 C ATOM 711 O THR A 54 -2.431 -12.767 -6.411 1.00 0.00 O ATOM 712 CB THR A 54 -1.963 -14.561 -4.023 1.00 0.00 C ATOM 713 OG1 THR A 54 -1.266 -14.546 -2.769 1.00 0.00 O ATOM 714 CG2 THR A 54 -2.585 -15.929 -4.247 1.00 0.00 C ATOM 0 H THR A 54 0.440 -14.064 -3.628 1.00 0.00 H new ATOM 0 HA THR A 54 -1.023 -14.977 -5.932 1.00 0.00 H new ATOM 0 HB THR A 54 -2.762 -13.819 -4.013 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.890 -14.765 -2.045 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.276 -16.152 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.125 -15.932 -5.194 1.00 0.00 H new ATOM 0 HG23 THR A 54 -1.801 -16.685 -4.274 1.00 0.00 H new ATOM 722 N GLY A 55 -0.530 -11.868 -5.615 1.00 0.00 N ATOM 723 CA GLY A 55 -0.811 -10.567 -6.189 1.00 0.00 C ATOM 724 C GLY A 55 -0.582 -10.548 -7.685 1.00 0.00 C ATOM 725 O GLY A 55 0.478 -10.956 -8.159 1.00 0.00 O ATOM 0 H GLY A 55 0.345 -11.928 -5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.844 -10.292 -5.977 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -0.178 -9.817 -5.715 1.00 0.00 H new ATOM 729 N ASN A 56 -1.578 -10.086 -8.429 1.00 0.00 N ATOM 730 CA ASN A 56 -1.483 -10.013 -9.882 1.00 0.00 C ATOM 731 C ASN A 56 -0.738 -8.748 -10.304 1.00 0.00 C ATOM 732 O ASN A 56 0.493 -8.716 -10.304 1.00 0.00 O ATOM 733 CB ASN A 56 -2.879 -10.047 -10.511 1.00 0.00 C ATOM 734 CG ASN A 56 -2.882 -10.644 -11.905 1.00 0.00 C ATOM 735 OD1 ASN A 56 -2.031 -11.468 -12.246 1.00 0.00 O ATOM 736 ND2 ASN A 56 -3.843 -10.236 -12.721 1.00 0.00 N ATOM 0 H ASN A 56 -2.465 -9.755 -8.049 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.923 -10.878 -10.237 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.546 -10.625 -9.872 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -3.278 -9.033 -10.554 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.897 -10.606 -13.670 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -4.528 -9.552 -12.400 1.00 0.00 H new ATOM 743 N SER A 57 -1.483 -7.707 -10.654 1.00 0.00 N ATOM 744 CA SER A 57 -0.880 -6.433 -11.019 1.00 0.00 C ATOM 745 C SER A 57 -0.583 -5.607 -9.768 1.00 0.00 C ATOM 746 O SER A 57 0.462 -4.964 -9.666 1.00 0.00 O ATOM 747 CB SER A 57 -1.810 -5.666 -11.962 1.00 0.00 C ATOM 748 OG SER A 57 -2.523 -6.559 -12.806 1.00 0.00 O ATOM 0 H SER A 57 -2.502 -7.720 -10.693 1.00 0.00 H new ATOM 0 HA SER A 57 0.061 -6.623 -11.535 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.513 -5.069 -11.381 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.228 -4.972 -12.569 1.00 0.00 H new ATOM 0 HG SER A 57 -3.113 -6.048 -13.399 1.00 0.00 H new ATOM 754 N PHE A 58 -1.503 -5.644 -8.811 1.00 0.00 N ATOM 755 CA PHE A 58 -1.347 -4.918 -7.561 1.00 0.00 C ATOM 756 C PHE A 58 -2.129 -5.613 -6.449 1.00 0.00 C ATOM 757 O PHE A 58 -3.075 -6.354 -6.719 1.00 0.00 O ATOM 758 CB PHE A 58 -1.786 -3.456 -7.730 1.00 0.00 C ATOM 759 CG PHE A 58 -3.272 -3.241 -7.807 1.00 0.00 C ATOM 760 CD1 PHE A 58 -4.050 -3.915 -8.737 1.00 0.00 C ATOM 761 CD2 PHE A 58 -3.886 -2.351 -6.947 1.00 0.00 C ATOM 762 CE1 PHE A 58 -5.413 -3.702 -8.803 1.00 0.00 C ATOM 763 CE2 PHE A 58 -5.245 -2.133 -7.009 1.00 0.00 C ATOM 764 CZ PHE A 58 -6.012 -2.810 -7.935 1.00 0.00 C ATOM 0 H PHE A 58 -2.371 -6.175 -8.881 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.294 -4.915 -7.280 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.393 -2.876 -6.895 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -1.330 -3.058 -8.636 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.585 -4.614 -9.417 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.293 -1.820 -6.217 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -6.009 -4.232 -9.532 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.710 -1.432 -6.332 1.00 0.00 H new ATOM 0 HZ PHE A 58 -7.078 -2.643 -7.981 1.00 0.00 H new ATOM 774 N LEU A 59 -1.729 -5.384 -5.206 1.00 0.00 N ATOM 775 CA LEU A 59 -2.302 -6.104 -4.077 1.00 0.00 C ATOM 776 C LEU A 59 -3.520 -5.385 -3.506 1.00 0.00 C ATOM 777 O LEU A 59 -3.397 -4.393 -2.790 1.00 0.00 O ATOM 778 CB LEU A 59 -1.251 -6.304 -2.982 1.00 0.00 C ATOM 779 CG LEU A 59 0.165 -6.595 -3.483 1.00 0.00 C ATOM 780 CD1 LEU A 59 1.190 -5.847 -2.643 1.00 0.00 C ATOM 781 CD2 LEU A 59 0.442 -8.092 -3.459 1.00 0.00 C ATOM 0 H LEU A 59 -1.010 -4.706 -4.954 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.630 -7.077 -4.443 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.222 -5.409 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.569 -7.127 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 59 0.246 -6.248 -4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 59 2.192 -6.065 -3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.003 -4.775 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.110 -6.164 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.454 -8.281 -3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.344 -8.464 -2.439 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.273 -8.605 -4.102 1.00 0.00 H new ATOM 793 N ILE A 60 -4.697 -5.893 -3.832 1.00 0.00 N ATOM 794 CA ILE A 60 -5.934 -5.379 -3.262 1.00 0.00 C ATOM 795 C ILE A 60 -6.208 -6.081 -1.937 1.00 0.00 C ATOM 796 O ILE A 60 -6.801 -7.157 -1.911 1.00 0.00 O ATOM 797 CB ILE A 60 -7.143 -5.593 -4.204 1.00 0.00 C ATOM 798 CG1 ILE A 60 -6.678 -5.938 -5.621 1.00 0.00 C ATOM 799 CG2 ILE A 60 -8.023 -4.354 -4.220 1.00 0.00 C ATOM 800 CD1 ILE A 60 -7.404 -7.122 -6.224 1.00 0.00 C ATOM 0 H ILE A 60 -4.823 -6.662 -4.490 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.809 -4.306 -3.114 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.726 -6.433 -3.826 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.821 -5.069 -6.263 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.609 -6.149 -5.603 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.870 -4.518 -4.886 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -8.388 -4.154 -3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.444 -3.501 -4.573 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.024 -7.309 -7.228 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -7.241 -8.003 -5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -8.471 -6.907 -6.275 1.00 0.00 H new ATOM 812 N ILE A 61 -5.762 -5.481 -0.843 1.00 0.00 N ATOM 813 CA ILE A 61 -5.817 -6.136 0.460 1.00 0.00 C ATOM 814 C ILE A 61 -7.129 -5.867 1.179 1.00 0.00 C ATOM 815 O ILE A 61 -7.940 -5.053 0.740 1.00 0.00 O ATOM 816 CB ILE A 61 -4.653 -5.707 1.374 1.00 0.00 C ATOM 817 CG1 ILE A 61 -4.042 -4.388 0.901 1.00 0.00 C ATOM 818 CG2 ILE A 61 -3.597 -6.797 1.419 1.00 0.00 C ATOM 819 CD1 ILE A 61 -3.674 -3.458 2.034 1.00 0.00 C ATOM 0 H ILE A 61 -5.359 -4.544 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 61 -5.734 -7.203 0.255 1.00 0.00 H new ATOM 0 HB ILE A 61 -5.044 -5.553 2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -3.151 -4.600 0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -4.749 -3.884 0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -2.779 -6.484 2.067 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.038 -7.715 1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -3.215 -6.976 0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -3.246 -2.541 1.628 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -4.567 -3.217 2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -2.944 -3.944 2.681 1.00 0.00 H new ATOM 831 N ASN A 62 -7.323 -6.556 2.299 1.00 0.00 N ATOM 832 CA ASN A 62 -8.563 -6.459 3.058 1.00 0.00 C ATOM 833 C ASN A 62 -8.552 -5.260 3.999 1.00 0.00 C ATOM 834 O ASN A 62 -9.530 -5.016 4.706 1.00 0.00 O ATOM 835 CB ASN A 62 -8.807 -7.745 3.847 1.00 0.00 C ATOM 836 CG ASN A 62 -10.136 -8.382 3.486 1.00 0.00 C ATOM 837 OD1 ASN A 62 -10.407 -8.646 2.314 1.00 0.00 O ATOM 838 ND2 ASN A 62 -10.972 -8.640 4.479 1.00 0.00 N ATOM 0 H ASN A 62 -6.633 -7.190 2.702 1.00 0.00 H new ATOM 0 HA ASN A 62 -9.376 -6.318 2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.000 -8.451 3.651 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.786 -7.526 4.915 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.876 -9.072 4.286 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.713 -8.407 5.438 1.00 0.00 H new ATOM 845 N ALA A 63 -7.421 -4.548 4.024 1.00 0.00 N ATOM 846 CA ALA A 63 -7.281 -3.273 4.741 1.00 0.00 C ATOM 847 C ALA A 63 -7.197 -3.435 6.260 1.00 0.00 C ATOM 848 O ALA A 63 -6.678 -2.557 6.947 1.00 0.00 O ATOM 849 CB ALA A 63 -8.416 -2.321 4.378 1.00 0.00 C ATOM 0 H ALA A 63 -6.570 -4.841 3.544 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.330 -2.850 4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -8.292 -1.384 4.920 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -8.398 -2.125 3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -9.370 -2.773 4.648 1.00 0.00 H new ATOM 855 N ALA A 64 -7.670 -4.558 6.783 1.00 0.00 N ATOM 856 CA ALA A 64 -7.755 -4.748 8.229 1.00 0.00 C ATOM 857 C ALA A 64 -6.401 -5.105 8.835 1.00 0.00 C ATOM 858 O ALA A 64 -6.272 -5.236 10.051 1.00 0.00 O ATOM 859 CB ALA A 64 -8.780 -5.822 8.559 1.00 0.00 C ATOM 0 H ALA A 64 -8.000 -5.350 6.232 1.00 0.00 H new ATOM 0 HA ALA A 64 -8.072 -3.802 8.668 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -8.834 -5.954 9.640 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -9.757 -5.521 8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -8.485 -6.762 8.093 1.00 0.00 H new ATOM 865 N ASN A 65 -5.393 -5.261 7.990 1.00 0.00 N ATOM 866 CA ASN A 65 -4.046 -5.565 8.461 1.00 0.00 C ATOM 867 C ASN A 65 -3.204 -4.294 8.538 1.00 0.00 C ATOM 868 O ASN A 65 -2.129 -4.276 9.139 1.00 0.00 O ATOM 869 CB ASN A 65 -3.364 -6.611 7.568 1.00 0.00 C ATOM 870 CG ASN A 65 -3.586 -6.395 6.080 1.00 0.00 C ATOM 871 OD1 ASN A 65 -4.129 -5.378 5.646 1.00 0.00 O ATOM 872 ND2 ASN A 65 -3.193 -7.375 5.288 1.00 0.00 N ATOM 0 H ASN A 65 -5.480 -5.183 6.977 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.131 -5.987 9.463 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -2.293 -6.603 7.770 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.732 -7.600 7.840 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.336 -7.305 4.280 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.747 -8.202 5.683 1.00 0.00 H new ATOM 879 N CYS A 66 -3.690 -3.236 7.914 1.00 0.00 N ATOM 880 CA CYS A 66 -3.068 -1.922 8.027 1.00 0.00 C ATOM 881 C CYS A 66 -3.494 -1.237 9.324 1.00 0.00 C ATOM 882 O CYS A 66 -4.598 -1.462 9.817 1.00 0.00 O ATOM 883 CB CYS A 66 -3.442 -1.046 6.828 1.00 0.00 C ATOM 884 SG CYS A 66 -3.683 -1.969 5.274 1.00 0.00 S ATOM 0 H CYS A 66 -4.519 -3.258 7.319 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.987 -2.058 8.040 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -4.358 -0.503 7.061 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.660 -0.302 6.678 1.00 0.00 H new ATOM 889 N VAL A 67 -2.614 -0.408 9.879 1.00 0.00 N ATOM 890 CA VAL A 67 -2.922 0.307 11.114 1.00 0.00 C ATOM 891 C VAL A 67 -3.332 1.747 10.820 1.00 0.00 C ATOM 892 O VAL A 67 -3.958 2.413 11.649 1.00 0.00 O ATOM 893 CB VAL A 67 -1.732 0.305 12.099 1.00 0.00 C ATOM 894 CG1 VAL A 67 -1.634 -1.035 12.812 1.00 0.00 C ATOM 895 CG2 VAL A 67 -0.426 0.637 11.387 1.00 0.00 C ATOM 0 H VAL A 67 -1.688 -0.216 9.496 1.00 0.00 H new ATOM 0 HA VAL A 67 -3.753 -0.221 11.582 1.00 0.00 H new ATOM 0 HB VAL A 67 -1.909 1.080 12.844 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -0.790 -1.019 13.502 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -2.554 -1.220 13.367 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -1.488 -1.828 12.078 1.00 0.00 H new ATOM 0 HG21 VAL A 67 0.393 0.628 12.106 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -0.236 -0.105 10.611 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.500 1.626 10.934 1.00 0.00 H new ATOM 905 N ALA A 68 -2.980 2.215 9.630 1.00 0.00 N ATOM 906 CA ALA A 68 -3.319 3.558 9.195 1.00 0.00 C ATOM 907 C ALA A 68 -3.586 3.554 7.700 1.00 0.00 C ATOM 908 O ALA A 68 -4.473 4.305 7.240 1.00 0.00 O ATOM 909 CB ALA A 68 -2.200 4.532 9.538 1.00 0.00 C ATOM 910 OXT ALA A 68 -2.925 2.769 6.991 1.00 0.00 O ATOM 0 H ALA A 68 -2.454 1.675 8.943 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.219 3.885 9.717 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.474 5.533 9.204 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -2.043 4.540 10.617 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.282 4.221 9.040 1.00 0.00 H new