USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=19 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 8 ASN : amide:sc= -0.105 X(o=-0.4,f=-0.38) USER MOD Set 1.2: A 11 SER OG : rot -150:sc= -0.29 USER MOD Single : A 3 THR OG1 : rot -168:sc= 0.894 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -90:sc= 0.988 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 150:sc= 1.09 (180deg=-0.451) USER MOD Single : A 18 TYR OH : rot -118:sc= 1.26 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl -178:sc= 0 (180deg=-0.00655) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.157 USER MOD Single : A 28 SER OG : rot 22:sc= 0.197 USER MOD Single : A 38 SER OG : rot 81:sc= 0.819 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0318 USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= 2.22 (180deg=1.6) USER MOD Single : A 48 LYS NZ :NH3+ 139:sc= 2.43 (180deg=-0.145) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0215 USER MOD Single : A 53 ASN : amide:sc= -0.0271 K(o=-0.027,f=-1.5!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 57 SER OG : rot 180:sc= 0.089 USER MOD Single : A 62 ASN : amide:sc= -0.14 K(o=-0.14,f=-3!) USER MOD Single : A 65 ASN : amide:sc= 0.293 K(o=0.29,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 2.304 15.524 -5.326 1.00 0.00 N ATOM 15 CA ALA A 2 2.205 14.085 -5.124 1.00 0.00 C ATOM 16 C ALA A 2 2.946 13.665 -3.863 1.00 0.00 C ATOM 17 O ALA A 2 3.798 14.403 -3.361 1.00 0.00 O ATOM 18 CB ALA A 2 2.758 13.337 -6.331 1.00 0.00 C ATOM 0 HA ALA A 2 1.151 13.831 -5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.676 12.263 -6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.189 13.609 -7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.805 13.603 -6.475 1.00 0.00 H new ATOM 24 N THR A 3 2.618 12.488 -3.351 1.00 0.00 N ATOM 25 CA THR A 3 3.295 11.949 -2.185 1.00 0.00 C ATOM 26 C THR A 3 4.632 11.331 -2.581 1.00 0.00 C ATOM 27 O THR A 3 4.686 10.385 -3.368 1.00 0.00 O ATOM 28 CB THR A 3 2.433 10.885 -1.486 1.00 0.00 C ATOM 29 OG1 THR A 3 1.460 10.370 -2.409 1.00 0.00 O ATOM 30 CG2 THR A 3 1.728 11.470 -0.269 1.00 0.00 C ATOM 0 H THR A 3 1.884 11.888 -3.727 1.00 0.00 H new ATOM 0 HA THR A 3 3.466 12.774 -1.494 1.00 0.00 H new ATOM 0 HB THR A 3 3.085 10.078 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.797 9.837 -1.922 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.125 10.698 0.208 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.470 11.840 0.439 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.084 12.292 -0.582 1.00 0.00 H new ATOM 38 N THR A 4 5.704 11.871 -2.039 1.00 0.00 N ATOM 39 CA THR A 4 7.039 11.391 -2.334 1.00 0.00 C ATOM 40 C THR A 4 7.465 10.373 -1.286 1.00 0.00 C ATOM 41 O THR A 4 7.983 10.732 -0.229 1.00 0.00 O ATOM 42 CB THR A 4 8.042 12.554 -2.376 1.00 0.00 C ATOM 43 OG1 THR A 4 7.343 13.780 -2.645 1.00 0.00 O ATOM 44 CG2 THR A 4 9.100 12.323 -3.443 1.00 0.00 C ATOM 0 H THR A 4 5.675 12.652 -1.384 1.00 0.00 H new ATOM 0 HA THR A 4 7.026 10.915 -3.315 1.00 0.00 H new ATOM 0 HB THR A 4 8.540 12.616 -1.408 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.982 14.522 -2.670 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.797 13.161 -3.452 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.642 11.403 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.621 12.240 -4.418 1.00 0.00 H new ATOM 52 N ILE A 5 7.225 9.106 -1.585 1.00 0.00 N ATOM 53 CA ILE A 5 7.476 8.035 -0.631 1.00 0.00 C ATOM 54 C ILE A 5 8.960 7.686 -0.583 1.00 0.00 C ATOM 55 O ILE A 5 9.616 7.555 -1.619 1.00 0.00 O ATOM 56 CB ILE A 5 6.634 6.768 -0.953 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.321 5.502 -0.438 1.00 0.00 C ATOM 58 CG2 ILE A 5 6.368 6.651 -2.449 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.397 4.583 0.327 1.00 0.00 C ATOM 0 H ILE A 5 6.856 8.793 -2.483 1.00 0.00 H new ATOM 0 HA ILE A 5 7.170 8.399 0.350 1.00 0.00 H new ATOM 0 HB ILE A 5 5.678 6.873 -0.440 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.743 4.958 -1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.153 5.786 0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.777 5.756 -2.645 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.820 7.529 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 5 7.316 6.584 -2.983 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.951 3.706 0.662 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.994 5.110 1.192 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.578 4.269 -0.320 1.00 0.00 H new ATOM 71 N GLY A 6 9.474 7.548 0.629 1.00 0.00 N ATOM 72 CA GLY A 6 10.863 7.205 0.828 1.00 0.00 C ATOM 73 C GLY A 6 11.013 6.036 1.781 1.00 0.00 C ATOM 74 O GLY A 6 10.057 5.294 2.005 1.00 0.00 O ATOM 0 H GLY A 6 8.942 7.670 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.319 6.956 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.400 8.068 1.221 1.00 0.00 H new ATOM 78 N PRO A 7 12.197 5.854 2.376 1.00 0.00 N ATOM 79 CA PRO A 7 12.470 4.726 3.266 1.00 0.00 C ATOM 80 C PRO A 7 11.979 4.963 4.693 1.00 0.00 C ATOM 81 O PRO A 7 12.220 4.150 5.587 1.00 0.00 O ATOM 82 CB PRO A 7 13.992 4.637 3.230 1.00 0.00 C ATOM 83 CG PRO A 7 14.447 6.043 3.033 1.00 0.00 C ATOM 84 CD PRO A 7 13.376 6.732 2.225 1.00 0.00 C ATOM 0 HA PRO A 7 11.957 3.818 2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.387 4.219 4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.332 3.993 2.419 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.591 6.542 3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.404 6.071 2.512 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.177 7.736 2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.667 6.833 1.180 1.00 0.00 H new ATOM 92 N ASN A 8 11.286 6.073 4.906 1.00 0.00 N ATOM 93 CA ASN A 8 10.833 6.436 6.244 1.00 0.00 C ATOM 94 C ASN A 8 9.450 7.090 6.209 1.00 0.00 C ATOM 95 O ASN A 8 9.132 7.933 7.045 1.00 0.00 O ATOM 96 CB ASN A 8 11.849 7.375 6.907 1.00 0.00 C ATOM 97 CG ASN A 8 11.743 7.394 8.425 1.00 0.00 C ATOM 98 OD1 ASN A 8 11.458 8.432 9.024 1.00 0.00 O ATOM 99 ND2 ASN A 8 11.986 6.257 9.058 1.00 0.00 N ATOM 0 H ASN A 8 11.026 6.735 4.175 1.00 0.00 H new ATOM 0 HA ASN A 8 10.753 5.522 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.856 7.070 6.623 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.703 8.386 6.526 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.940 6.220 10.076 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.219 5.418 8.527 1.00 0.00 H new ATOM 106 N THR A 9 8.628 6.702 5.242 1.00 0.00 N ATOM 107 CA THR A 9 7.264 7.211 5.170 1.00 0.00 C ATOM 108 C THR A 9 6.358 6.476 6.161 1.00 0.00 C ATOM 109 O THR A 9 5.324 6.994 6.579 1.00 0.00 O ATOM 110 CB THR A 9 6.707 7.078 3.740 1.00 0.00 C ATOM 111 OG1 THR A 9 7.736 7.419 2.801 1.00 0.00 O ATOM 112 CG2 THR A 9 5.501 7.984 3.531 1.00 0.00 C ATOM 0 H THR A 9 8.878 6.044 4.504 1.00 0.00 H new ATOM 0 HA THR A 9 7.284 8.268 5.437 1.00 0.00 H new ATOM 0 HB THR A 9 6.385 6.048 3.587 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.698 8.379 2.609 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.131 7.868 2.512 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.715 7.712 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.793 9.021 3.695 1.00 0.00 H new ATOM 120 N CYS A 10 6.763 5.272 6.543 1.00 0.00 N ATOM 121 CA CYS A 10 6.024 4.495 7.530 1.00 0.00 C ATOM 122 C CYS A 10 6.932 4.152 8.710 1.00 0.00 C ATOM 123 O CYS A 10 7.101 4.962 9.620 1.00 0.00 O ATOM 124 CB CYS A 10 5.456 3.220 6.897 1.00 0.00 C ATOM 125 SG CYS A 10 3.722 3.360 6.362 1.00 0.00 S ATOM 0 H CYS A 10 7.600 4.812 6.184 1.00 0.00 H new ATOM 0 HA CYS A 10 5.189 5.093 7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.069 2.951 6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.538 2.404 7.615 1.00 0.00 H new ATOM 130 N SER A 11 7.514 2.949 8.684 1.00 0.00 N ATOM 131 CA SER A 11 8.503 2.531 9.676 1.00 0.00 C ATOM 132 C SER A 11 7.944 2.533 11.102 1.00 0.00 C ATOM 133 O SER A 11 8.683 2.718 12.068 1.00 0.00 O ATOM 134 CB SER A 11 9.738 3.428 9.583 1.00 0.00 C ATOM 135 OG SER A 11 10.045 3.715 8.228 1.00 0.00 O ATOM 0 H SER A 11 7.312 2.242 7.977 1.00 0.00 H new ATOM 0 HA SER A 11 8.779 1.501 9.450 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.562 4.356 10.126 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.587 2.937 10.058 1.00 0.00 H new ATOM 0 HG SER A 11 11.011 3.849 8.133 1.00 0.00 H new ATOM 141 N ILE A 12 6.638 2.315 11.227 1.00 0.00 N ATOM 142 CA ILE A 12 6.008 2.220 12.539 1.00 0.00 C ATOM 143 C ILE A 12 6.434 0.921 13.223 1.00 0.00 C ATOM 144 O ILE A 12 6.601 0.867 14.442 1.00 0.00 O ATOM 145 CB ILE A 12 4.466 2.275 12.430 1.00 0.00 C ATOM 146 CG1 ILE A 12 4.030 3.575 11.744 1.00 0.00 C ATOM 147 CG2 ILE A 12 3.822 2.158 13.806 1.00 0.00 C ATOM 148 CD1 ILE A 12 2.528 3.733 11.621 1.00 0.00 C ATOM 0 H ILE A 12 5.999 2.201 10.440 1.00 0.00 H new ATOM 0 HA ILE A 12 6.334 3.073 13.134 1.00 0.00 H new ATOM 0 HB ILE A 12 4.133 1.431 11.826 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.429 4.421 12.304 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.472 3.614 10.748 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.737 2.199 13.705 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.108 1.210 14.262 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.159 2.981 14.437 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.301 4.677 11.125 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.122 2.908 11.035 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.079 3.727 12.614 1.00 0.00 H new ATOM 160 N ASP A 13 6.629 -0.108 12.403 1.00 0.00 N ATOM 161 CA ASP A 13 7.076 -1.423 12.855 1.00 0.00 C ATOM 162 C ASP A 13 7.120 -2.361 11.655 1.00 0.00 C ATOM 163 O ASP A 13 7.735 -2.035 10.643 1.00 0.00 O ATOM 164 CB ASP A 13 6.152 -1.986 13.942 1.00 0.00 C ATOM 165 CG ASP A 13 6.788 -3.139 14.690 1.00 0.00 C ATOM 166 OD1 ASP A 13 7.836 -2.929 15.335 1.00 0.00 O ATOM 167 OD2 ASP A 13 6.249 -4.262 14.610 1.00 0.00 O ATOM 0 H ASP A 13 6.480 -0.052 11.396 1.00 0.00 H new ATOM 0 HA ASP A 13 8.070 -1.330 13.294 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.897 -1.194 14.646 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.219 -2.320 13.487 1.00 0.00 H new ATOM 172 N ASP A 14 6.429 -3.494 11.745 1.00 0.00 N ATOM 173 CA ASP A 14 6.281 -4.402 10.609 1.00 0.00 C ATOM 174 C ASP A 14 5.179 -3.891 9.680 1.00 0.00 C ATOM 175 O ASP A 14 4.588 -4.640 8.901 1.00 0.00 O ATOM 176 CB ASP A 14 5.952 -5.814 11.097 1.00 0.00 C ATOM 177 CG ASP A 14 6.472 -6.892 10.164 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.059 -6.559 9.118 1.00 0.00 O ATOM 179 OD2 ASP A 14 6.290 -8.089 10.480 1.00 0.00 O ATOM 0 H ASP A 14 5.961 -3.807 12.595 1.00 0.00 H new ATOM 0 HA ASP A 14 7.221 -4.438 10.059 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.380 -5.960 12.089 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.872 -5.917 11.198 1.00 0.00 H new ATOM 184 N TYR A 15 4.897 -2.602 9.802 1.00 0.00 N ATOM 185 CA TYR A 15 3.923 -1.932 8.964 1.00 0.00 C ATOM 186 C TYR A 15 4.615 -1.342 7.745 1.00 0.00 C ATOM 187 O TYR A 15 5.263 -0.296 7.835 1.00 0.00 O ATOM 188 CB TYR A 15 3.227 -0.817 9.746 1.00 0.00 C ATOM 189 CG TYR A 15 2.311 -1.309 10.842 1.00 0.00 C ATOM 190 CD1 TYR A 15 1.027 -1.756 10.556 1.00 0.00 C ATOM 191 CD2 TYR A 15 2.725 -1.310 12.169 1.00 0.00 C ATOM 192 CE1 TYR A 15 0.185 -2.197 11.559 1.00 0.00 C ATOM 193 CE2 TYR A 15 1.887 -1.746 13.176 1.00 0.00 C ATOM 194 CZ TYR A 15 0.619 -2.185 12.867 1.00 0.00 C ATOM 195 OH TYR A 15 -0.217 -2.610 13.873 1.00 0.00 O ATOM 0 H TYR A 15 5.341 -1.992 10.489 1.00 0.00 H new ATOM 0 HA TYR A 15 3.177 -2.659 8.644 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.985 -0.169 10.185 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.649 -0.207 9.051 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.681 -1.759 9.533 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.718 -0.964 12.416 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.807 -2.549 11.319 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.225 -1.743 14.202 1.00 0.00 H new ATOM 0 HH TYR A 15 0.245 -2.538 14.734 1.00 0.00 H new ATOM 205 N LYS A 16 4.482 -2.020 6.616 1.00 0.00 N ATOM 206 CA LYS A 16 5.113 -1.581 5.380 1.00 0.00 C ATOM 207 C LYS A 16 4.291 -0.462 4.748 1.00 0.00 C ATOM 208 O LYS A 16 3.076 -0.399 4.943 1.00 0.00 O ATOM 209 CB LYS A 16 5.264 -2.751 4.395 1.00 0.00 C ATOM 210 CG LYS A 16 4.907 -4.107 4.985 1.00 0.00 C ATOM 211 CD LYS A 16 6.050 -5.101 4.838 1.00 0.00 C ATOM 212 CE LYS A 16 5.964 -6.201 5.881 1.00 0.00 C ATOM 213 NZ LYS A 16 7.282 -6.480 6.511 1.00 0.00 N ATOM 0 H LYS A 16 3.941 -2.880 6.529 1.00 0.00 H new ATOM 0 HA LYS A 16 6.109 -1.206 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.631 -2.566 3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.293 -2.781 4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.658 -3.991 6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.018 -4.498 4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.026 -5.540 3.841 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.002 -4.580 4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.248 -5.914 6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.585 -7.111 5.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.138 -6.810 7.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.778 -7.215 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.853 -5.611 6.520 1.00 0.00 H new ATOM 227 N PRO A 17 4.939 0.440 3.998 1.00 0.00 N ATOM 228 CA PRO A 17 4.270 1.562 3.343 1.00 0.00 C ATOM 229 C PRO A 17 3.562 1.137 2.061 1.00 0.00 C ATOM 230 O PRO A 17 4.195 0.674 1.107 1.00 0.00 O ATOM 231 CB PRO A 17 5.411 2.541 3.022 1.00 0.00 C ATOM 232 CG PRO A 17 6.659 1.920 3.572 1.00 0.00 C ATOM 233 CD PRO A 17 6.376 0.455 3.726 1.00 0.00 C ATOM 0 HA PRO A 17 3.495 1.994 3.976 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.496 2.701 1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.228 3.515 3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.502 2.083 2.900 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.924 2.366 4.530 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.625 -0.104 2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.949 0.014 4.542 1.00 0.00 H new ATOM 241 N TYR A 18 2.248 1.284 2.048 1.00 0.00 N ATOM 242 CA TYR A 18 1.447 0.889 0.906 1.00 0.00 C ATOM 243 C TYR A 18 0.581 2.046 0.422 1.00 0.00 C ATOM 244 O TYR A 18 -0.037 2.754 1.218 1.00 0.00 O ATOM 245 CB TYR A 18 0.565 -0.305 1.269 1.00 0.00 C ATOM 246 CG TYR A 18 1.294 -1.628 1.293 1.00 0.00 C ATOM 247 CD1 TYR A 18 1.596 -2.295 0.113 1.00 0.00 C ATOM 248 CD2 TYR A 18 1.684 -2.208 2.491 1.00 0.00 C ATOM 249 CE1 TYR A 18 2.267 -3.503 0.128 1.00 0.00 C ATOM 250 CE2 TYR A 18 2.353 -3.416 2.515 1.00 0.00 C ATOM 251 CZ TYR A 18 2.646 -4.058 1.331 1.00 0.00 C ATOM 252 OH TYR A 18 3.324 -5.253 1.351 1.00 0.00 O ATOM 0 H TYR A 18 1.712 1.677 2.822 1.00 0.00 H new ATOM 0 HA TYR A 18 2.123 0.604 0.100 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.121 -0.130 2.249 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.255 -0.368 0.554 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.302 -1.863 -0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.461 -1.706 3.421 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.493 -4.010 -0.799 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.645 -3.856 3.457 1.00 0.00 H new ATOM 0 HH TYR A 18 2.794 -5.921 1.834 1.00 0.00 H new ATOM 262 N CYS A 19 0.550 2.234 -0.885 1.00 0.00 N ATOM 263 CA CYS A 19 -0.269 3.263 -1.501 1.00 0.00 C ATOM 264 C CYS A 19 -1.677 2.734 -1.717 1.00 0.00 C ATOM 265 O CYS A 19 -1.964 2.110 -2.736 1.00 0.00 O ATOM 266 CB CYS A 19 0.344 3.691 -2.834 1.00 0.00 C ATOM 267 SG CYS A 19 0.610 5.481 -2.993 1.00 0.00 S ATOM 0 H CYS A 19 1.091 1.679 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.312 4.130 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.299 3.181 -2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.306 3.359 -3.643 1.00 0.00 H new ATOM 272 N CYS A 20 -2.552 2.976 -0.755 1.00 0.00 N ATOM 273 CA CYS A 20 -3.883 2.396 -0.789 1.00 0.00 C ATOM 274 C CYS A 20 -4.825 3.192 -1.676 1.00 0.00 C ATOM 275 O CYS A 20 -5.201 4.322 -1.359 1.00 0.00 O ATOM 276 CB CYS A 20 -4.462 2.281 0.619 1.00 0.00 C ATOM 277 SG CYS A 20 -4.569 0.567 1.220 1.00 0.00 S ATOM 0 H CYS A 20 -2.366 3.567 0.055 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.785 1.397 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.845 2.861 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.457 2.725 0.632 1.00 0.00 H new ATOM 282 N GLN A 21 -5.179 2.596 -2.802 1.00 0.00 N ATOM 283 CA GLN A 21 -6.193 3.144 -3.678 1.00 0.00 C ATOM 284 C GLN A 21 -7.575 2.772 -3.163 1.00 0.00 C ATOM 285 O GLN A 21 -7.953 1.596 -3.165 1.00 0.00 O ATOM 286 CB GLN A 21 -6.014 2.613 -5.100 1.00 0.00 C ATOM 287 CG GLN A 21 -5.051 3.433 -5.937 1.00 0.00 C ATOM 288 CD GLN A 21 -5.333 3.315 -7.421 1.00 0.00 C ATOM 289 OE1 GLN A 21 -5.027 2.300 -8.043 1.00 0.00 O ATOM 290 NE2 GLN A 21 -5.919 4.350 -7.998 1.00 0.00 N ATOM 0 H GLN A 21 -4.771 1.721 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.091 4.229 -3.693 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.656 1.584 -5.053 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.985 2.590 -5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.115 4.480 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.030 3.107 -5.736 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.157 5.174 -7.446 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.133 4.324 -8.995 1.00 0.00 H new ATOM 299 N SER A 22 -8.313 3.765 -2.706 1.00 0.00 N ATOM 300 CA SER A 22 -9.668 3.547 -2.241 1.00 0.00 C ATOM 301 C SER A 22 -10.603 3.452 -3.438 1.00 0.00 C ATOM 302 O SER A 22 -10.907 4.456 -4.089 1.00 0.00 O ATOM 303 CB SER A 22 -10.093 4.683 -1.308 1.00 0.00 C ATOM 304 OG SER A 22 -9.026 5.046 -0.446 1.00 0.00 O ATOM 0 H SER A 22 -7.996 4.733 -2.647 1.00 0.00 H new ATOM 0 HA SER A 22 -9.716 2.613 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.403 5.547 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.955 4.373 -0.718 1.00 0.00 H new ATOM 0 HG SER A 22 -9.314 5.775 0.142 1.00 0.00 H new ATOM 310 N MET A 23 -11.020 2.233 -3.747 1.00 0.00 N ATOM 311 CA MET A 23 -11.829 1.976 -4.928 1.00 0.00 C ATOM 312 C MET A 23 -13.300 2.253 -4.655 1.00 0.00 C ATOM 313 O MET A 23 -13.808 1.987 -3.566 1.00 0.00 O ATOM 314 CB MET A 23 -11.643 0.531 -5.400 1.00 0.00 C ATOM 315 CG MET A 23 -10.194 0.073 -5.411 1.00 0.00 C ATOM 316 SD MET A 23 -9.686 -0.586 -7.010 1.00 0.00 S ATOM 317 CE MET A 23 -8.797 0.814 -7.686 1.00 0.00 C ATOM 0 H MET A 23 -10.810 1.403 -3.193 1.00 0.00 H new ATOM 0 HA MET A 23 -11.495 2.651 -5.716 1.00 0.00 H new ATOM 0 HB2 MET A 23 -12.219 -0.130 -4.752 1.00 0.00 H new ATOM 0 HB3 MET A 23 -12.054 0.431 -6.405 1.00 0.00 H new ATOM 0 HG2 MET A 23 -9.550 0.912 -5.147 1.00 0.00 H new ATOM 0 HG3 MET A 23 -10.053 -0.691 -4.646 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.450 0.574 -8.691 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.458 1.679 -7.727 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.941 1.042 -7.051 1.00 0.00 H new ATOM 327 N SER A 24 -13.969 2.798 -5.653 1.00 0.00 N ATOM 328 CA SER A 24 -15.382 3.102 -5.558 1.00 0.00 C ATOM 329 C SER A 24 -16.192 2.003 -6.232 1.00 0.00 C ATOM 330 O SER A 24 -15.932 1.640 -7.380 1.00 0.00 O ATOM 331 CB SER A 24 -15.658 4.459 -6.206 1.00 0.00 C ATOM 332 OG SER A 24 -14.458 5.212 -6.325 1.00 0.00 O ATOM 0 H SER A 24 -13.549 3.042 -6.550 1.00 0.00 H new ATOM 0 HA SER A 24 -15.678 3.152 -4.510 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.101 4.314 -7.191 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.383 5.012 -5.609 1.00 0.00 H new ATOM 0 HG SER A 24 -14.654 6.076 -6.743 1.00 0.00 H new ATOM 338 N GLY A 25 -17.156 1.460 -5.510 1.00 0.00 N ATOM 339 CA GLY A 25 -17.918 0.342 -6.019 1.00 0.00 C ATOM 340 C GLY A 25 -17.269 -0.974 -5.656 1.00 0.00 C ATOM 341 O GLY A 25 -17.884 -1.824 -5.009 1.00 0.00 O ATOM 0 H GLY A 25 -17.426 1.774 -4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.930 0.375 -5.615 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.004 0.421 -7.103 1.00 0.00 H new ATOM 345 N SER A 26 -16.021 -1.134 -6.066 1.00 0.00 N ATOM 346 CA SER A 26 -15.235 -2.299 -5.706 1.00 0.00 C ATOM 347 C SER A 26 -14.749 -2.169 -4.265 1.00 0.00 C ATOM 348 O SER A 26 -13.880 -1.350 -3.967 1.00 0.00 O ATOM 349 CB SER A 26 -14.049 -2.425 -6.661 1.00 0.00 C ATOM 350 OG SER A 26 -14.077 -1.389 -7.635 1.00 0.00 O ATOM 0 H SER A 26 -15.528 -0.463 -6.655 1.00 0.00 H new ATOM 0 HA SER A 26 -15.850 -3.195 -5.785 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.116 -2.378 -6.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.075 -3.396 -7.155 1.00 0.00 H new ATOM 0 HG SER A 26 -13.309 -1.485 -8.237 1.00 0.00 H new ATOM 356 N ALA A 27 -15.316 -2.971 -3.373 1.00 0.00 N ATOM 357 CA ALA A 27 -14.974 -2.904 -1.960 1.00 0.00 C ATOM 358 C ALA A 27 -13.659 -3.621 -1.685 1.00 0.00 C ATOM 359 O ALA A 27 -13.630 -4.676 -1.052 1.00 0.00 O ATOM 360 CB ALA A 27 -16.094 -3.498 -1.121 1.00 0.00 C ATOM 0 H ALA A 27 -16.016 -3.676 -3.604 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.849 -1.857 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.827 -3.442 -0.066 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.013 -2.938 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.246 -4.540 -1.402 1.00 0.00 H new ATOM 366 N SER A 28 -12.572 -3.048 -2.176 1.00 0.00 N ATOM 367 CA SER A 28 -11.247 -3.605 -1.964 1.00 0.00 C ATOM 368 C SER A 28 -10.209 -2.489 -1.877 1.00 0.00 C ATOM 369 O SER A 28 -10.378 -1.422 -2.469 1.00 0.00 O ATOM 370 CB SER A 28 -10.889 -4.578 -3.093 1.00 0.00 C ATOM 371 OG SER A 28 -11.465 -5.857 -2.870 1.00 0.00 O ATOM 0 H SER A 28 -12.583 -2.191 -2.728 1.00 0.00 H new ATOM 0 HA SER A 28 -11.249 -4.153 -1.022 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.239 -4.179 -4.045 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.806 -4.672 -3.166 1.00 0.00 H new ATOM 0 HG SER A 28 -12.228 -5.771 -2.261 1.00 0.00 H new ATOM 377 N LEU A 29 -9.143 -2.736 -1.132 1.00 0.00 N ATOM 378 CA LEU A 29 -8.092 -1.750 -0.957 1.00 0.00 C ATOM 379 C LEU A 29 -6.952 -2.014 -1.930 1.00 0.00 C ATOM 380 O LEU A 29 -6.248 -3.020 -1.823 1.00 0.00 O ATOM 381 CB LEU A 29 -7.569 -1.777 0.481 1.00 0.00 C ATOM 382 CG LEU A 29 -8.556 -1.280 1.538 1.00 0.00 C ATOM 383 CD1 LEU A 29 -8.088 -1.682 2.925 1.00 0.00 C ATOM 384 CD2 LEU A 29 -8.715 0.230 1.446 1.00 0.00 C ATOM 0 H LEU A 29 -8.984 -3.614 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.508 -0.763 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.280 -2.799 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.666 -1.169 0.535 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.526 -1.740 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.800 -1.322 3.668 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.019 -2.768 2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.109 -1.245 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.421 0.568 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.749 0.708 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.089 0.497 0.458 1.00 0.00 H new ATOM 396 N GLY A 30 -6.783 -1.113 -2.883 1.00 0.00 N ATOM 397 CA GLY A 30 -5.715 -1.245 -3.847 1.00 0.00 C ATOM 398 C GLY A 30 -4.422 -0.688 -3.304 1.00 0.00 C ATOM 399 O GLY A 30 -3.938 0.341 -3.768 1.00 0.00 O ATOM 0 H GLY A 30 -7.370 -0.288 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.582 -2.295 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.983 -0.722 -4.765 1.00 0.00 H new ATOM 403 N CYS A 31 -3.867 -1.365 -2.315 1.00 0.00 N ATOM 404 CA CYS A 31 -2.692 -0.881 -1.616 1.00 0.00 C ATOM 405 C CYS A 31 -1.425 -1.302 -2.351 1.00 0.00 C ATOM 406 O CYS A 31 -0.807 -2.316 -2.032 1.00 0.00 O ATOM 407 CB CYS A 31 -2.686 -1.400 -0.176 1.00 0.00 C ATOM 408 SG CYS A 31 -2.653 -0.092 1.097 1.00 0.00 S ATOM 0 H CYS A 31 -4.216 -2.261 -1.976 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.721 0.208 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.571 -2.018 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.818 -2.045 -0.039 1.00 0.00 H new ATOM 413 N VAL A 32 -1.067 -0.519 -3.357 1.00 0.00 N ATOM 414 CA VAL A 32 0.136 -0.763 -4.143 1.00 0.00 C ATOM 415 C VAL A 32 1.379 -0.519 -3.295 1.00 0.00 C ATOM 416 O VAL A 32 1.468 0.497 -2.613 1.00 0.00 O ATOM 417 CB VAL A 32 0.186 0.151 -5.385 1.00 0.00 C ATOM 418 CG1 VAL A 32 0.994 -0.498 -6.492 1.00 0.00 C ATOM 419 CG2 VAL A 32 -1.217 0.482 -5.874 1.00 0.00 C ATOM 0 H VAL A 32 -1.598 0.300 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 32 0.111 -1.802 -4.471 1.00 0.00 H new ATOM 0 HB VAL A 32 0.675 1.082 -5.099 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.018 0.161 -7.360 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.011 -0.676 -6.143 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.534 -1.446 -6.770 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.154 1.127 -6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.737 -0.439 -6.138 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.766 0.995 -5.084 1.00 0.00 H new ATOM 429 N VAL A 33 2.334 -1.445 -3.331 1.00 0.00 N ATOM 430 CA VAL A 33 3.535 -1.320 -2.511 1.00 0.00 C ATOM 431 C VAL A 33 4.292 -0.038 -2.855 1.00 0.00 C ATOM 432 O VAL A 33 4.529 0.268 -4.029 1.00 0.00 O ATOM 433 CB VAL A 33 4.466 -2.553 -2.648 1.00 0.00 C ATOM 434 CG1 VAL A 33 4.901 -2.767 -4.090 1.00 0.00 C ATOM 435 CG2 VAL A 33 5.676 -2.421 -1.733 1.00 0.00 C ATOM 0 H VAL A 33 2.301 -2.282 -3.913 1.00 0.00 H new ATOM 0 HA VAL A 33 3.211 -1.271 -1.471 1.00 0.00 H new ATOM 0 HB VAL A 33 3.897 -3.431 -2.342 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.552 -3.639 -4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.023 -2.928 -4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.440 -1.888 -4.442 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.315 -3.297 -1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.238 -1.526 -1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.343 -2.346 -0.698 1.00 0.00 H new ATOM 445 N GLY A 34 4.632 0.723 -1.821 1.00 0.00 N ATOM 446 CA GLY A 34 5.308 1.986 -2.014 1.00 0.00 C ATOM 447 C GLY A 34 6.753 1.812 -2.417 1.00 0.00 C ATOM 448 O GLY A 34 7.536 1.196 -1.695 1.00 0.00 O ATOM 0 H GLY A 34 4.449 0.483 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.787 2.560 -2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.258 2.566 -1.092 1.00 0.00 H new ATOM 452 N VAL A 35 7.103 2.342 -3.578 1.00 0.00 N ATOM 453 CA VAL A 35 8.472 2.287 -4.060 1.00 0.00 C ATOM 454 C VAL A 35 9.240 3.511 -3.583 1.00 0.00 C ATOM 455 O VAL A 35 8.824 4.646 -3.818 1.00 0.00 O ATOM 456 CB VAL A 35 8.546 2.204 -5.602 1.00 0.00 C ATOM 457 CG1 VAL A 35 9.160 0.883 -6.033 1.00 0.00 C ATOM 458 CG2 VAL A 35 7.170 2.384 -6.231 1.00 0.00 C ATOM 0 H VAL A 35 6.454 2.817 -4.206 1.00 0.00 H new ATOM 0 HA VAL A 35 8.921 1.380 -3.655 1.00 0.00 H new ATOM 0 HB VAL A 35 9.183 3.016 -5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.205 0.840 -7.121 1.00 0.00 H new ATOM 0 HG12 VAL A 35 10.167 0.800 -5.625 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.549 0.060 -5.663 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.255 2.321 -7.316 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.501 1.601 -5.873 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.768 3.359 -5.955 1.00 0.00 H new ATOM 468 N ILE A 36 10.353 3.271 -2.904 1.00 0.00 N ATOM 469 CA ILE A 36 11.172 4.344 -2.355 1.00 0.00 C ATOM 470 C ILE A 36 11.729 5.235 -3.462 1.00 0.00 C ATOM 471 O ILE A 36 12.394 4.758 -4.385 1.00 0.00 O ATOM 472 CB ILE A 36 12.339 3.777 -1.517 1.00 0.00 C ATOM 473 CG1 ILE A 36 11.802 2.951 -0.349 1.00 0.00 C ATOM 474 CG2 ILE A 36 13.231 4.898 -1.007 1.00 0.00 C ATOM 475 CD1 ILE A 36 12.354 1.541 -0.301 1.00 0.00 C ATOM 0 H ILE A 36 10.712 2.334 -2.719 1.00 0.00 H new ATOM 0 HA ILE A 36 10.529 4.943 -1.710 1.00 0.00 H new ATOM 0 HB ILE A 36 12.937 3.129 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 36 12.042 3.459 0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.715 2.905 -0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 36 14.046 4.476 -0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.641 5.450 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.646 5.573 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 36 11.930 1.013 0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 36 12.091 1.016 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 36 13.439 1.578 -0.202 1.00 0.00 H new ATOM 487 N GLY A 37 11.443 6.525 -3.368 1.00 0.00 N ATOM 488 CA GLY A 37 11.934 7.472 -4.346 1.00 0.00 C ATOM 489 C GLY A 37 11.000 7.605 -5.531 1.00 0.00 C ATOM 490 O GLY A 37 11.443 7.708 -6.674 1.00 0.00 O ATOM 0 H GLY A 37 10.875 6.935 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.061 8.446 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.917 7.156 -4.694 1.00 0.00 H new ATOM 494 N SER A 38 9.702 7.592 -5.262 1.00 0.00 N ATOM 495 CA SER A 38 8.711 7.717 -6.318 1.00 0.00 C ATOM 496 C SER A 38 7.564 8.625 -5.890 1.00 0.00 C ATOM 497 O SER A 38 7.340 8.844 -4.695 1.00 0.00 O ATOM 498 CB SER A 38 8.171 6.337 -6.698 1.00 0.00 C ATOM 499 OG SER A 38 9.128 5.322 -6.430 1.00 0.00 O ATOM 0 H SER A 38 9.313 7.496 -4.324 1.00 0.00 H new ATOM 0 HA SER A 38 9.195 8.165 -7.185 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.256 6.135 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.909 6.324 -7.756 1.00 0.00 H new ATOM 0 HG SER A 38 9.101 5.090 -5.478 1.00 0.00 H new ATOM 505 N GLN A 39 6.846 9.151 -6.871 1.00 0.00 N ATOM 506 CA GLN A 39 5.686 9.983 -6.608 1.00 0.00 C ATOM 507 C GLN A 39 4.437 9.111 -6.579 1.00 0.00 C ATOM 508 O GLN A 39 3.840 8.831 -7.617 1.00 0.00 O ATOM 509 CB GLN A 39 5.538 11.080 -7.669 1.00 0.00 C ATOM 510 CG GLN A 39 6.853 11.515 -8.302 1.00 0.00 C ATOM 511 CD GLN A 39 7.719 12.337 -7.363 1.00 0.00 C ATOM 512 OE1 GLN A 39 7.261 13.314 -6.766 1.00 0.00 O ATOM 513 NE2 GLN A 39 8.980 11.952 -7.233 1.00 0.00 N ATOM 0 H GLN A 39 7.050 9.014 -7.861 1.00 0.00 H new ATOM 0 HA GLN A 39 5.819 10.470 -5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.870 10.724 -8.453 1.00 0.00 H new ATOM 0 HB3 GLN A 39 5.061 11.948 -7.214 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.407 10.632 -8.619 1.00 0.00 H new ATOM 0 HG3 GLN A 39 6.643 12.098 -9.198 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.320 11.138 -7.745 1.00 0.00 H new ATOM 0 HE22 GLN A 39 9.611 12.470 -6.621 1.00 0.00 H new ATOM 522 N CYS A 40 4.074 8.665 -5.388 1.00 0.00 N ATOM 523 CA CYS A 40 2.930 7.781 -5.205 1.00 0.00 C ATOM 524 C CYS A 40 1.638 8.431 -5.699 1.00 0.00 C ATOM 525 O CYS A 40 1.005 7.953 -6.643 1.00 0.00 O ATOM 526 CB CYS A 40 2.801 7.410 -3.729 1.00 0.00 C ATOM 527 SG CYS A 40 2.584 5.632 -3.426 1.00 0.00 S ATOM 0 H CYS A 40 4.560 8.903 -4.523 1.00 0.00 H new ATOM 0 HA CYS A 40 3.095 6.880 -5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.691 7.751 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.953 7.946 -3.304 1.00 0.00 H new ATOM 532 N GLY A 41 1.250 9.517 -5.051 1.00 0.00 N ATOM 533 CA GLY A 41 0.046 10.225 -5.437 1.00 0.00 C ATOM 534 C GLY A 41 -1.138 9.845 -4.570 1.00 0.00 C ATOM 535 O GLY A 41 -1.884 10.708 -4.109 1.00 0.00 O ATOM 0 H GLY A 41 1.749 9.924 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.218 11.299 -5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.184 10.008 -6.480 1.00 0.00 H new ATOM 539 N ALA A 42 -1.299 8.549 -4.339 1.00 0.00 N ATOM 540 CA ALA A 42 -2.392 8.045 -3.520 1.00 0.00 C ATOM 541 C ALA A 42 -2.051 8.132 -2.036 1.00 0.00 C ATOM 542 O ALA A 42 -0.968 8.591 -1.659 1.00 0.00 O ATOM 543 CB ALA A 42 -2.724 6.612 -3.907 1.00 0.00 C ATOM 0 H ALA A 42 -0.683 7.825 -4.709 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.267 8.669 -3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.543 6.248 -3.287 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.020 6.578 -4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.847 5.982 -3.757 1.00 0.00 H new ATOM 549 N SER A 43 -2.983 7.694 -1.199 1.00 0.00 N ATOM 550 CA SER A 43 -2.799 7.729 0.241 1.00 0.00 C ATOM 551 C SER A 43 -1.863 6.615 0.704 1.00 0.00 C ATOM 552 O SER A 43 -2.272 5.460 0.848 1.00 0.00 O ATOM 553 CB SER A 43 -4.154 7.605 0.936 1.00 0.00 C ATOM 554 OG SER A 43 -5.196 8.084 0.096 1.00 0.00 O ATOM 0 H SER A 43 -3.879 7.308 -1.498 1.00 0.00 H new ATOM 0 HA SER A 43 -2.342 8.682 0.508 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.340 6.563 1.197 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.143 8.170 1.868 1.00 0.00 H new ATOM 0 HG SER A 43 -6.056 7.995 0.558 1.00 0.00 H new ATOM 560 N VAL A 44 -0.602 6.970 0.919 1.00 0.00 N ATOM 561 CA VAL A 44 0.381 6.026 1.437 1.00 0.00 C ATOM 562 C VAL A 44 0.155 5.799 2.923 1.00 0.00 C ATOM 563 O VAL A 44 0.325 6.713 3.730 1.00 0.00 O ATOM 564 CB VAL A 44 1.831 6.516 1.226 1.00 0.00 C ATOM 565 CG1 VAL A 44 2.807 5.350 1.317 1.00 0.00 C ATOM 566 CG2 VAL A 44 1.971 7.235 -0.106 1.00 0.00 C ATOM 0 H VAL A 44 -0.236 7.905 0.743 1.00 0.00 H new ATOM 0 HA VAL A 44 0.249 5.096 0.883 1.00 0.00 H new ATOM 0 HB VAL A 44 2.070 7.226 2.018 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.823 5.714 1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.730 4.887 2.301 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.567 4.614 0.550 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.000 7.571 -0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.710 6.554 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.303 8.096 -0.126 1.00 0.00 H new ATOM 576 N LYS A 45 -0.243 4.590 3.273 1.00 0.00 N ATOM 577 CA LYS A 45 -0.491 4.237 4.660 1.00 0.00 C ATOM 578 C LYS A 45 0.323 3.006 5.039 1.00 0.00 C ATOM 579 O LYS A 45 0.961 2.390 4.187 1.00 0.00 O ATOM 580 CB LYS A 45 -1.986 3.987 4.892 1.00 0.00 C ATOM 581 CG LYS A 45 -2.531 2.766 4.168 1.00 0.00 C ATOM 582 CD LYS A 45 -3.585 2.054 5.004 1.00 0.00 C ATOM 583 CE LYS A 45 -4.987 2.291 4.460 1.00 0.00 C ATOM 584 NZ LYS A 45 -5.945 2.659 5.536 1.00 0.00 N ATOM 0 H LYS A 45 -0.403 3.830 2.611 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.183 5.068 5.294 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.162 3.871 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.545 4.866 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.963 3.069 3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.715 2.079 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.376 0.984 5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.530 2.404 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.957 3.085 3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.337 1.391 3.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.917 2.484 5.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.754 2.085 6.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.835 3.666 5.769 1.00 0.00 H new ATOM 598 N CYS A 46 0.299 2.650 6.309 1.00 0.00 N ATOM 599 CA CYS A 46 1.069 1.519 6.788 1.00 0.00 C ATOM 600 C CYS A 46 0.182 0.289 6.935 1.00 0.00 C ATOM 601 O CYS A 46 -0.921 0.363 7.484 1.00 0.00 O ATOM 602 CB CYS A 46 1.734 1.860 8.121 1.00 0.00 C ATOM 603 SG CYS A 46 2.688 3.415 8.108 1.00 0.00 S ATOM 0 H CYS A 46 -0.245 3.128 7.027 1.00 0.00 H new ATOM 0 HA CYS A 46 1.846 1.295 6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.965 1.926 8.891 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.398 1.042 8.402 1.00 0.00 H new ATOM 608 N CYS A 47 0.655 -0.836 6.428 1.00 0.00 N ATOM 609 CA CYS A 47 -0.081 -2.084 6.533 1.00 0.00 C ATOM 610 C CYS A 47 0.813 -3.186 7.072 1.00 0.00 C ATOM 611 O CYS A 47 1.979 -3.290 6.692 1.00 0.00 O ATOM 612 CB CYS A 47 -0.633 -2.498 5.168 1.00 0.00 C ATOM 613 SG CYS A 47 -1.579 -1.194 4.317 1.00 0.00 S ATOM 0 H CYS A 47 1.547 -0.911 5.939 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.911 -1.929 7.222 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.197 -2.804 4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.274 -3.370 5.297 1.00 0.00 H new ATOM 618 N LYS A 48 0.272 -4.014 7.956 1.00 0.00 N ATOM 619 CA LYS A 48 1.003 -5.170 8.445 1.00 0.00 C ATOM 620 C LYS A 48 0.743 -6.353 7.527 1.00 0.00 C ATOM 621 O LYS A 48 0.406 -7.451 7.969 1.00 0.00 O ATOM 622 CB LYS A 48 0.614 -5.512 9.888 1.00 0.00 C ATOM 623 CG LYS A 48 1.813 -5.839 10.771 1.00 0.00 C ATOM 624 CD LYS A 48 2.008 -7.341 10.933 1.00 0.00 C ATOM 625 CE LYS A 48 2.963 -7.904 9.890 1.00 0.00 C ATOM 626 NZ LYS A 48 3.796 -9.015 10.425 1.00 0.00 N ATOM 0 H LYS A 48 -0.664 -3.906 8.346 1.00 0.00 H new ATOM 0 HA LYS A 48 2.067 -4.934 8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.071 -4.671 10.320 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.068 -6.363 9.882 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.712 -5.401 10.338 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.676 -5.383 11.752 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.394 -7.552 11.930 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.044 -7.843 10.852 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.392 -8.262 9.034 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.613 -7.107 9.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.873 -9.766 9.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.745 -8.657 10.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.353 -9.399 11.284 1.00 0.00 H new ATOM 640 N ASP A 49 0.874 -6.103 6.236 1.00 0.00 N ATOM 641 CA ASP A 49 0.748 -7.147 5.243 1.00 0.00 C ATOM 642 C ASP A 49 2.077 -7.873 5.139 1.00 0.00 C ATOM 643 O ASP A 49 3.103 -7.259 4.847 1.00 0.00 O ATOM 644 CB ASP A 49 0.361 -6.561 3.883 1.00 0.00 C ATOM 645 CG ASP A 49 0.724 -7.484 2.733 1.00 0.00 C ATOM 646 OD1 ASP A 49 0.184 -8.609 2.674 1.00 0.00 O ATOM 647 OD2 ASP A 49 1.548 -7.084 1.888 1.00 0.00 O ATOM 0 H ASP A 49 1.069 -5.178 5.852 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.038 -7.840 5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.711 -6.367 3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.861 -5.602 3.748 1.00 0.00 H new ATOM 652 N ASP A 50 2.075 -9.161 5.411 1.00 0.00 N ATOM 653 CA ASP A 50 3.301 -9.929 5.342 1.00 0.00 C ATOM 654 C ASP A 50 3.480 -10.482 3.947 1.00 0.00 C ATOM 655 O ASP A 50 3.333 -11.686 3.720 1.00 0.00 O ATOM 656 CB ASP A 50 3.304 -11.052 6.370 1.00 0.00 C ATOM 657 CG ASP A 50 4.447 -10.909 7.344 1.00 0.00 C ATOM 658 OD1 ASP A 50 5.610 -10.824 6.901 1.00 0.00 O ATOM 659 OD2 ASP A 50 4.186 -10.868 8.562 1.00 0.00 O ATOM 0 H ASP A 50 1.248 -9.694 5.679 1.00 0.00 H new ATOM 0 HA ASP A 50 4.137 -9.269 5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.359 -11.051 6.914 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.377 -12.013 5.860 1.00 0.00 H new ATOM 664 N VAL A 51 3.772 -9.575 3.022 1.00 0.00 N ATOM 665 CA VAL A 51 3.925 -9.900 1.613 1.00 0.00 C ATOM 666 C VAL A 51 4.893 -11.065 1.400 1.00 0.00 C ATOM 667 O VAL A 51 6.113 -10.923 1.498 1.00 0.00 O ATOM 668 CB VAL A 51 4.378 -8.664 0.792 1.00 0.00 C ATOM 669 CG1 VAL A 51 5.554 -7.959 1.456 1.00 0.00 C ATOM 670 CG2 VAL A 51 4.715 -9.046 -0.646 1.00 0.00 C ATOM 0 H VAL A 51 3.910 -8.587 3.233 1.00 0.00 H new ATOM 0 HA VAL A 51 2.944 -10.210 1.253 1.00 0.00 H new ATOM 0 HB VAL A 51 3.541 -7.966 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.848 -7.097 0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.263 -7.626 2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.394 -8.649 1.535 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.029 -8.158 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.523 -9.778 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.835 -9.475 -1.124 1.00 0.00 H new ATOM 680 N THR A 52 4.323 -12.228 1.151 1.00 0.00 N ATOM 681 CA THR A 52 5.092 -13.401 0.791 1.00 0.00 C ATOM 682 C THR A 52 4.748 -13.788 -0.636 1.00 0.00 C ATOM 683 O THR A 52 5.599 -14.233 -1.407 1.00 0.00 O ATOM 684 CB THR A 52 4.796 -14.578 1.734 1.00 0.00 C ATOM 685 OG1 THR A 52 3.792 -14.198 2.685 1.00 0.00 O ATOM 686 CG2 THR A 52 6.056 -15.013 2.466 1.00 0.00 C ATOM 0 H THR A 52 3.316 -12.385 1.193 1.00 0.00 H new ATOM 0 HA THR A 52 6.153 -13.166 0.878 1.00 0.00 H new ATOM 0 HB THR A 52 4.435 -15.415 1.137 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.606 -14.952 3.283 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.823 -15.847 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.809 -15.324 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.441 -14.180 3.054 1.00 0.00 H new ATOM 694 N ASN A 53 3.485 -13.583 -0.979 1.00 0.00 N ATOM 695 CA ASN A 53 3.011 -13.780 -2.333 1.00 0.00 C ATOM 696 C ASN A 53 2.777 -12.420 -2.965 1.00 0.00 C ATOM 697 O ASN A 53 1.924 -11.658 -2.508 1.00 0.00 O ATOM 698 CB ASN A 53 1.714 -14.596 -2.342 1.00 0.00 C ATOM 699 CG ASN A 53 1.945 -16.071 -2.080 1.00 0.00 C ATOM 700 OD1 ASN A 53 3.046 -16.587 -2.282 1.00 0.00 O ATOM 701 ND2 ASN A 53 0.909 -16.764 -1.635 1.00 0.00 N ATOM 0 H ASN A 53 2.765 -13.276 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 53 3.758 -14.334 -2.902 1.00 0.00 H new ATOM 0 HB2 ASN A 53 1.036 -14.200 -1.586 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.222 -14.476 -3.307 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.006 -17.762 -1.447 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.014 -16.300 -1.480 1.00 0.00 H new ATOM 708 N THR A 54 3.544 -12.105 -3.994 1.00 0.00 N ATOM 709 CA THR A 54 3.469 -10.798 -4.620 1.00 0.00 C ATOM 710 C THR A 54 2.264 -10.702 -5.546 1.00 0.00 C ATOM 711 O THR A 54 1.920 -11.664 -6.239 1.00 0.00 O ATOM 712 CB THR A 54 4.753 -10.505 -5.416 1.00 0.00 C ATOM 713 OG1 THR A 54 5.637 -11.638 -5.348 1.00 0.00 O ATOM 714 CG2 THR A 54 5.455 -9.268 -4.874 1.00 0.00 C ATOM 0 H THR A 54 4.226 -12.737 -4.413 1.00 0.00 H new ATOM 0 HA THR A 54 3.361 -10.058 -3.827 1.00 0.00 H new ATOM 0 HB THR A 54 4.481 -10.319 -6.455 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.452 -11.448 -5.857 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.360 -9.080 -5.452 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.790 -8.408 -4.952 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.719 -9.428 -3.829 1.00 0.00 H new ATOM 722 N GLY A 55 1.615 -9.544 -5.534 1.00 0.00 N ATOM 723 CA GLY A 55 0.483 -9.319 -6.407 1.00 0.00 C ATOM 724 C GLY A 55 0.896 -9.290 -7.862 1.00 0.00 C ATOM 725 O GLY A 55 2.071 -9.090 -8.173 1.00 0.00 O ATOM 0 H GLY A 55 1.855 -8.756 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.256 -10.105 -6.254 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.004 -8.375 -6.146 1.00 0.00 H new ATOM 729 N ASN A 56 -0.063 -9.482 -8.754 1.00 0.00 N ATOM 730 CA ASN A 56 0.233 -9.549 -10.180 1.00 0.00 C ATOM 731 C ASN A 56 0.429 -8.151 -10.746 1.00 0.00 C ATOM 732 O ASN A 56 1.485 -7.838 -11.296 1.00 0.00 O ATOM 733 CB ASN A 56 -0.885 -10.274 -10.931 1.00 0.00 C ATOM 734 CG ASN A 56 -0.771 -11.783 -10.822 1.00 0.00 C ATOM 735 OD1 ASN A 56 -0.802 -12.343 -9.726 1.00 0.00 O ATOM 736 ND2 ASN A 56 -0.638 -12.452 -11.956 1.00 0.00 N ATOM 0 H ASN A 56 -1.049 -9.594 -8.519 1.00 0.00 H new ATOM 0 HA ASN A 56 1.157 -10.112 -10.312 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -1.850 -9.956 -10.536 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.860 -9.985 -11.982 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.557 -13.469 -11.942 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -0.617 -11.951 -12.844 1.00 0.00 H new ATOM 743 N SER A 57 -0.586 -7.314 -10.615 1.00 0.00 N ATOM 744 CA SER A 57 -0.473 -5.923 -11.015 1.00 0.00 C ATOM 745 C SER A 57 -0.071 -5.071 -9.818 1.00 0.00 C ATOM 746 O SER A 57 0.784 -4.189 -9.917 1.00 0.00 O ATOM 747 CB SER A 57 -1.803 -5.448 -11.581 1.00 0.00 C ATOM 748 OG SER A 57 -2.851 -6.316 -11.180 1.00 0.00 O ATOM 0 H SER A 57 -1.496 -7.574 -10.235 1.00 0.00 H new ATOM 0 HA SER A 57 0.294 -5.826 -11.783 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.010 -4.435 -11.237 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.750 -5.411 -12.669 1.00 0.00 H new ATOM 0 HG SER A 57 -3.700 -5.996 -11.550 1.00 0.00 H new ATOM 754 N PHE A 58 -0.707 -5.350 -8.687 1.00 0.00 N ATOM 755 CA PHE A 58 -0.404 -4.679 -7.433 1.00 0.00 C ATOM 756 C PHE A 58 -0.916 -5.525 -6.272 1.00 0.00 C ATOM 757 O PHE A 58 -1.393 -6.641 -6.487 1.00 0.00 O ATOM 758 CB PHE A 58 -1.009 -3.267 -7.393 1.00 0.00 C ATOM 759 CG PHE A 58 -2.503 -3.212 -7.550 1.00 0.00 C ATOM 760 CD1 PHE A 58 -3.095 -3.383 -8.792 1.00 0.00 C ATOM 761 CD2 PHE A 58 -3.316 -2.975 -6.454 1.00 0.00 C ATOM 762 CE1 PHE A 58 -4.466 -3.319 -8.936 1.00 0.00 C ATOM 763 CE2 PHE A 58 -4.687 -2.908 -6.594 1.00 0.00 C ATOM 764 CZ PHE A 58 -5.265 -3.081 -7.835 1.00 0.00 C ATOM 0 H PHE A 58 -1.447 -6.048 -8.615 1.00 0.00 H new ATOM 0 HA PHE A 58 0.677 -4.567 -7.347 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -0.741 -2.800 -6.446 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -0.553 -2.670 -8.183 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.476 -3.569 -9.657 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.872 -2.841 -5.479 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.914 -3.455 -9.909 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.309 -2.720 -5.731 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.338 -3.030 -7.945 1.00 0.00 H new ATOM 774 N LEU A 59 -0.823 -5.006 -5.056 1.00 0.00 N ATOM 775 CA LEU A 59 -1.203 -5.771 -3.877 1.00 0.00 C ATOM 776 C LEU A 59 -2.585 -5.369 -3.372 1.00 0.00 C ATOM 777 O LEU A 59 -2.888 -4.186 -3.221 1.00 0.00 O ATOM 778 CB LEU A 59 -0.167 -5.587 -2.765 1.00 0.00 C ATOM 779 CG LEU A 59 0.825 -6.741 -2.613 1.00 0.00 C ATOM 780 CD1 LEU A 59 2.248 -6.211 -2.545 1.00 0.00 C ATOM 781 CD2 LEU A 59 0.497 -7.564 -1.376 1.00 0.00 C ATOM 0 H LEU A 59 -0.489 -4.062 -4.860 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.240 -6.822 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.391 -4.670 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.691 -5.450 -1.819 1.00 0.00 H new ATOM 0 HG LEU A 59 0.742 -7.388 -3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 59 2.942 -7.045 -2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.477 -5.665 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 59 2.347 -5.543 -1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.212 -8.381 -1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.553 -6.930 -0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.510 -7.972 -1.467 1.00 0.00 H new ATOM 793 N ILE A 60 -3.423 -6.369 -3.131 1.00 0.00 N ATOM 794 CA ILE A 60 -4.745 -6.156 -2.560 1.00 0.00 C ATOM 795 C ILE A 60 -4.886 -6.990 -1.292 1.00 0.00 C ATOM 796 O ILE A 60 -5.127 -8.196 -1.352 1.00 0.00 O ATOM 797 CB ILE A 60 -5.872 -6.535 -3.549 1.00 0.00 C ATOM 798 CG1 ILE A 60 -5.613 -5.924 -4.929 1.00 0.00 C ATOM 799 CG2 ILE A 60 -7.223 -6.078 -3.017 1.00 0.00 C ATOM 800 CD1 ILE A 60 -5.386 -6.955 -6.014 1.00 0.00 C ATOM 0 H ILE A 60 -3.206 -7.347 -3.325 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.843 -5.094 -2.334 1.00 0.00 H new ATOM 0 HB ILE A 60 -5.884 -7.620 -3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.462 -5.298 -5.205 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -4.742 -5.272 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.005 -6.353 -3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.417 -6.558 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.216 -4.996 -2.887 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -5.209 -6.451 -6.964 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.519 -7.565 -5.760 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.266 -7.592 -6.100 1.00 0.00 H new ATOM 812 N ILE A 61 -4.709 -6.347 -0.150 1.00 0.00 N ATOM 813 CA ILE A 61 -4.722 -7.046 1.129 1.00 0.00 C ATOM 814 C ILE A 61 -6.048 -6.840 1.854 1.00 0.00 C ATOM 815 O ILE A 61 -7.038 -6.415 1.255 1.00 0.00 O ATOM 816 CB ILE A 61 -3.569 -6.583 2.046 1.00 0.00 C ATOM 817 CG1 ILE A 61 -2.480 -5.871 1.239 1.00 0.00 C ATOM 818 CG2 ILE A 61 -2.984 -7.771 2.792 1.00 0.00 C ATOM 819 CD1 ILE A 61 -2.502 -4.367 1.392 1.00 0.00 C ATOM 0 H ILE A 61 -4.554 -5.341 -0.080 1.00 0.00 H new ATOM 0 HA ILE A 61 -4.590 -8.105 0.907 1.00 0.00 H new ATOM 0 HB ILE A 61 -3.971 -5.874 2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.505 -6.246 1.550 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.597 -6.123 0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -2.172 -7.433 3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -3.759 -8.236 3.401 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.601 -8.498 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.704 -3.929 0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.464 -3.981 1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -2.355 -4.106 2.440 1.00 0.00 H new ATOM 831 N ASN A 62 -6.061 -7.145 3.144 1.00 0.00 N ATOM 832 CA ASN A 62 -7.262 -7.015 3.952 1.00 0.00 C ATOM 833 C ASN A 62 -7.243 -5.725 4.756 1.00 0.00 C ATOM 834 O ASN A 62 -6.183 -5.134 4.980 1.00 0.00 O ATOM 835 CB ASN A 62 -7.403 -8.206 4.903 1.00 0.00 C ATOM 836 CG ASN A 62 -8.851 -8.615 5.095 1.00 0.00 C ATOM 837 OD1 ASN A 62 -9.754 -8.030 4.494 1.00 0.00 O ATOM 838 ND2 ASN A 62 -9.089 -9.604 5.942 1.00 0.00 N ATOM 0 H ASN A 62 -5.247 -7.486 3.655 1.00 0.00 H new ATOM 0 HA ASN A 62 -8.115 -6.993 3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.837 -9.051 4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.968 -7.951 5.869 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -10.047 -9.907 6.116 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.314 -10.063 6.420 1.00 0.00 H new ATOM 845 N ALA A 63 -8.418 -5.312 5.214 1.00 0.00 N ATOM 846 CA ALA A 63 -8.556 -4.089 5.995 1.00 0.00 C ATOM 847 C ALA A 63 -8.146 -4.315 7.448 1.00 0.00 C ATOM 848 O ALA A 63 -8.365 -3.464 8.309 1.00 0.00 O ATOM 849 CB ALA A 63 -9.988 -3.576 5.919 1.00 0.00 C ATOM 0 H ALA A 63 -9.294 -5.810 5.057 1.00 0.00 H new ATOM 0 HA ALA A 63 -7.889 -3.338 5.572 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -10.079 -2.662 6.506 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -10.245 -3.367 4.881 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -10.667 -4.331 6.316 1.00 0.00 H new ATOM 855 N ALA A 64 -7.568 -5.477 7.719 1.00 0.00 N ATOM 856 CA ALA A 64 -7.063 -5.789 9.049 1.00 0.00 C ATOM 857 C ALA A 64 -5.559 -5.559 9.110 1.00 0.00 C ATOM 858 O ALA A 64 -5.008 -5.241 10.164 1.00 0.00 O ATOM 859 CB ALA A 64 -7.404 -7.222 9.426 1.00 0.00 C ATOM 0 H ALA A 64 -7.437 -6.221 7.034 1.00 0.00 H new ATOM 0 HA ALA A 64 -7.542 -5.125 9.768 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.019 -7.437 10.423 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -8.486 -7.352 9.419 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.952 -7.905 8.707 1.00 0.00 H new ATOM 865 N ASN A 65 -4.901 -5.719 7.966 1.00 0.00 N ATOM 866 CA ASN A 65 -3.468 -5.481 7.865 1.00 0.00 C ATOM 867 C ASN A 65 -3.197 -3.987 7.806 1.00 0.00 C ATOM 868 O ASN A 65 -2.338 -3.466 8.514 1.00 0.00 O ATOM 869 CB ASN A 65 -2.892 -6.149 6.612 1.00 0.00 C ATOM 870 CG ASN A 65 -3.259 -7.614 6.506 1.00 0.00 C ATOM 871 OD1 ASN A 65 -4.351 -7.960 6.057 1.00 0.00 O ATOM 872 ND2 ASN A 65 -2.348 -8.479 6.913 1.00 0.00 N ATOM 0 H ASN A 65 -5.341 -6.014 7.094 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.988 -5.910 8.745 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.253 -5.624 5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -1.806 -6.051 6.620 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -2.537 -9.480 6.862 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.456 -8.146 7.278 1.00 0.00 H new ATOM 879 N CYS A 66 -3.930 -3.313 6.938 1.00 0.00 N ATOM 880 CA CYS A 66 -3.822 -1.868 6.794 1.00 0.00 C ATOM 881 C CYS A 66 -4.583 -1.157 7.905 1.00 0.00 C ATOM 882 O CYS A 66 -5.725 -1.507 8.201 1.00 0.00 O ATOM 883 CB CYS A 66 -4.372 -1.438 5.435 1.00 0.00 C ATOM 884 SG CYS A 66 -3.398 -2.040 4.023 1.00 0.00 S ATOM 0 H CYS A 66 -4.613 -3.746 6.316 1.00 0.00 H new ATOM 0 HA CYS A 66 -2.770 -1.593 6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.396 -1.799 5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -4.413 -0.349 5.398 1.00 0.00 H new ATOM 889 N VAL A 67 -3.949 -0.164 8.518 1.00 0.00 N ATOM 890 CA VAL A 67 -4.594 0.600 9.579 1.00 0.00 C ATOM 891 C VAL A 67 -5.089 1.946 9.051 1.00 0.00 C ATOM 892 O VAL A 67 -5.970 1.990 8.190 1.00 0.00 O ATOM 893 CB VAL A 67 -3.663 0.824 10.795 1.00 0.00 C ATOM 894 CG1 VAL A 67 -4.021 -0.138 11.919 1.00 0.00 C ATOM 895 CG2 VAL A 67 -2.195 0.680 10.409 1.00 0.00 C ATOM 0 H VAL A 67 -2.996 0.129 8.301 1.00 0.00 H new ATOM 0 HA VAL A 67 -5.444 0.008 9.919 1.00 0.00 H new ATOM 0 HB VAL A 67 -3.811 1.845 11.147 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -3.358 0.031 12.768 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -5.053 0.029 12.226 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -3.908 -1.164 11.569 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -1.570 0.844 11.287 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -2.018 -0.322 10.019 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -1.946 1.416 9.644 1.00 0.00 H new ATOM 905 N ALA A 68 -4.515 3.035 9.546 1.00 0.00 N ATOM 906 CA ALA A 68 -4.966 4.372 9.185 1.00 0.00 C ATOM 907 C ALA A 68 -4.423 4.793 7.823 1.00 0.00 C ATOM 908 O ALA A 68 -3.221 5.116 7.735 1.00 0.00 O ATOM 909 CB ALA A 68 -4.548 5.370 10.254 1.00 0.00 C ATOM 910 OXT ALA A 68 -5.200 4.789 6.846 1.00 0.00 O ATOM 0 H ALA A 68 -3.733 3.018 10.201 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.054 4.356 9.118 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.890 6.367 9.975 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -4.992 5.088 11.209 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -3.462 5.371 10.346 1.00 0.00 H new