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 4 THR OG1 : rot -88:sc= 1.32 USER MOD Set 1.2: A 39 GLN : amide:sc= 0.15 K(o=1.5,f=-3.6!) USER MOD Set 2.1: A 8 ASN : amide:sc= 0.899 K(o=2.1,f=-4.1!) USER MOD Set 2.2: A 11 SER OG : rot -118:sc= 1.2 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 9 THR OG1 : rot -71:sc= 0.522 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.138 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.13 F(o=-0.76,f=-0.13) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0419 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.17 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0094 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 88:sc= 1.55 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0841 USER MOD Single : A 45 LYS NZ :NH3+ 159:sc= 1.24 (180deg=1.01) USER MOD Single : A 48 LYS NZ :NH3+ 145:sc= 0.612 (180deg=-0.534!) USER MOD Single : A 52 THR OG1 : rot 84:sc= 1.14 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 54 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 56 ASN : amide:sc= 0.294 K(o=0.29,f=-6.3!) USER MOD Single : A 57 SER OG : rot 180:sc= 0.0391 USER MOD Single : A 62 ASN : amide:sc= -0.0341 X(o=-0.034,f=-0.41) USER MOD Single : A 65 ASN : amide:sc= -5.65! C(o=-5.6!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 1.639 15.176 -5.463 1.00 0.00 N ATOM 15 CA ALA A 2 1.697 13.825 -4.931 1.00 0.00 C ATOM 16 C ALA A 2 2.857 13.708 -3.959 1.00 0.00 C ATOM 17 O ALA A 2 3.796 14.504 -4.009 1.00 0.00 O ATOM 18 CB ALA A 2 1.838 12.811 -6.057 1.00 0.00 C ATOM 0 HA ALA A 2 0.768 13.613 -4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.880 11.806 -5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.982 12.890 -6.727 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.754 13.010 -6.614 1.00 0.00 H new ATOM 24 N THR A 3 2.797 12.733 -3.073 1.00 0.00 N ATOM 25 CA THR A 3 3.858 12.540 -2.106 1.00 0.00 C ATOM 26 C THR A 3 4.883 11.535 -2.614 1.00 0.00 C ATOM 27 O THR A 3 4.572 10.363 -2.829 1.00 0.00 O ATOM 28 CB THR A 3 3.315 12.061 -0.752 1.00 0.00 C ATOM 29 OG1 THR A 3 1.940 11.661 -0.884 1.00 0.00 O ATOM 30 CG2 THR A 3 3.437 13.156 0.299 1.00 0.00 C ATOM 0 H THR A 3 2.029 12.066 -3.003 1.00 0.00 H new ATOM 0 HA THR A 3 4.336 13.510 -1.968 1.00 0.00 H new ATOM 0 HB THR A 3 3.909 11.205 -0.430 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.603 11.356 -0.016 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.046 12.793 1.250 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.485 13.430 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.867 14.030 -0.018 1.00 0.00 H new ATOM 38 N THR A 4 6.100 11.999 -2.803 1.00 0.00 N ATOM 39 CA THR A 4 7.183 11.141 -3.252 1.00 0.00 C ATOM 40 C THR A 4 7.825 10.462 -2.053 1.00 0.00 C ATOM 41 O THR A 4 8.623 11.064 -1.337 1.00 0.00 O ATOM 42 CB THR A 4 8.244 11.940 -4.033 1.00 0.00 C ATOM 43 OG1 THR A 4 7.626 13.065 -4.677 1.00 0.00 O ATOM 44 CG2 THR A 4 8.925 11.065 -5.076 1.00 0.00 C ATOM 0 H THR A 4 6.368 12.972 -2.652 1.00 0.00 H new ATOM 0 HA THR A 4 6.768 10.389 -3.923 1.00 0.00 H new ATOM 0 HB THR A 4 8.999 12.289 -3.328 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.297 12.796 -5.560 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.669 11.652 -5.614 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.413 10.224 -4.583 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.181 10.691 -5.779 1.00 0.00 H new ATOM 52 N ILE A 5 7.460 9.210 -1.828 1.00 0.00 N ATOM 53 CA ILE A 5 7.867 8.507 -0.621 1.00 0.00 C ATOM 54 C ILE A 5 9.277 7.937 -0.742 1.00 0.00 C ATOM 55 O ILE A 5 9.747 7.612 -1.837 1.00 0.00 O ATOM 56 CB ILE A 5 6.883 7.364 -0.262 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.197 6.099 -1.061 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.444 7.794 -0.501 1.00 0.00 C ATOM 59 CD1 ILE A 5 7.151 4.831 -0.236 1.00 0.00 C ATOM 0 H ILE A 5 6.883 8.660 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 5 7.855 9.248 0.178 1.00 0.00 H new ATOM 0 HB ILE A 5 7.006 7.140 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.486 6.013 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.187 6.197 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.772 6.976 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.216 8.661 0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.312 8.054 -1.551 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.384 3.976 -0.870 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.882 4.895 0.570 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.154 4.708 0.187 1.00 0.00 H new ATOM 71 N GLY A 6 9.948 7.844 0.396 1.00 0.00 N ATOM 72 CA GLY A 6 11.225 7.171 0.458 1.00 0.00 C ATOM 73 C GLY A 6 11.093 5.841 1.168 1.00 0.00 C ATOM 74 O GLY A 6 9.976 5.400 1.435 1.00 0.00 O ATOM 0 H GLY A 6 9.626 8.227 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.609 7.015 -0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.947 7.798 0.980 1.00 0.00 H new ATOM 78 N PRO A 7 12.207 5.190 1.524 1.00 0.00 N ATOM 79 CA PRO A 7 12.177 3.877 2.175 1.00 0.00 C ATOM 80 C PRO A 7 11.872 3.976 3.669 1.00 0.00 C ATOM 81 O PRO A 7 11.796 2.967 4.372 1.00 0.00 O ATOM 82 CB PRO A 7 13.593 3.356 1.951 1.00 0.00 C ATOM 83 CG PRO A 7 14.440 4.580 1.909 1.00 0.00 C ATOM 84 CD PRO A 7 13.585 5.677 1.328 1.00 0.00 C ATOM 0 HA PRO A 7 11.396 3.232 1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.901 2.688 2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 7 13.665 2.791 1.021 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.786 4.846 2.908 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.328 4.416 1.298 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.750 6.626 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.806 5.840 0.273 1.00 0.00 H new ATOM 92 N ASN A 8 11.686 5.199 4.146 1.00 0.00 N ATOM 93 CA ASN A 8 11.458 5.445 5.562 1.00 0.00 C ATOM 94 C ASN A 8 10.185 6.256 5.770 1.00 0.00 C ATOM 95 O ASN A 8 10.165 7.212 6.540 1.00 0.00 O ATOM 96 CB ASN A 8 12.655 6.185 6.169 1.00 0.00 C ATOM 97 CG ASN A 8 12.949 5.761 7.595 1.00 0.00 C ATOM 98 OD1 ASN A 8 12.385 4.790 8.100 1.00 0.00 O ATOM 99 ND2 ASN A 8 13.840 6.487 8.254 1.00 0.00 N ATOM 0 H ASN A 8 11.689 6.040 3.569 1.00 0.00 H new ATOM 0 HA ASN A 8 11.342 4.484 6.063 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.536 6.007 5.553 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.462 7.258 6.147 1.00 0.00 H new ATOM 0 HD21 ASN A 8 14.081 6.249 9.216 1.00 0.00 H new ATOM 0 HD22 ASN A 8 14.285 7.284 7.799 1.00 0.00 H new ATOM 106 N THR A 9 9.128 5.888 5.057 1.00 0.00 N ATOM 107 CA THR A 9 7.847 6.560 5.207 1.00 0.00 C ATOM 108 C THR A 9 7.108 6.049 6.441 1.00 0.00 C ATOM 109 O THR A 9 6.672 6.832 7.284 1.00 0.00 O ATOM 110 CB THR A 9 6.978 6.344 3.963 1.00 0.00 C ATOM 111 OG1 THR A 9 7.668 5.484 3.047 1.00 0.00 O ATOM 112 CG2 THR A 9 6.654 7.669 3.291 1.00 0.00 C ATOM 0 H THR A 9 9.134 5.132 4.373 1.00 0.00 H new ATOM 0 HA THR A 9 8.041 7.626 5.328 1.00 0.00 H new ATOM 0 HB THR A 9 6.039 5.880 4.266 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.425 5.966 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.037 7.489 2.411 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.114 8.308 3.989 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.579 8.161 2.991 1.00 0.00 H new ATOM 120 N CYS A 10 6.983 4.735 6.542 1.00 0.00 N ATOM 121 CA CYS A 10 6.332 4.116 7.687 1.00 0.00 C ATOM 122 C CYS A 10 7.272 3.109 8.335 1.00 0.00 C ATOM 123 O CYS A 10 7.422 1.987 7.852 1.00 0.00 O ATOM 124 CB CYS A 10 5.028 3.425 7.267 1.00 0.00 C ATOM 125 SG CYS A 10 3.683 4.573 6.810 1.00 0.00 S ATOM 0 H CYS A 10 7.325 4.075 5.843 1.00 0.00 H new ATOM 0 HA CYS A 10 6.088 4.896 8.408 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.234 2.770 6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.687 2.791 8.085 1.00 0.00 H new ATOM 130 N SER A 11 7.918 3.521 9.410 1.00 0.00 N ATOM 131 CA SER A 11 8.841 2.658 10.125 1.00 0.00 C ATOM 132 C SER A 11 8.259 2.281 11.482 1.00 0.00 C ATOM 133 O SER A 11 8.799 2.638 12.534 1.00 0.00 O ATOM 134 CB SER A 11 10.188 3.361 10.289 1.00 0.00 C ATOM 135 OG SER A 11 10.193 4.608 9.609 1.00 0.00 O ATOM 0 H SER A 11 7.820 4.454 9.810 1.00 0.00 H new ATOM 0 HA SER A 11 8.995 1.743 9.552 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.395 3.518 11.348 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.984 2.726 9.900 1.00 0.00 H new ATOM 0 HG SER A 11 10.876 4.595 8.907 1.00 0.00 H new ATOM 141 N ILE A 12 7.143 1.568 11.448 1.00 0.00 N ATOM 142 CA ILE A 12 6.466 1.138 12.662 1.00 0.00 C ATOM 143 C ILE A 12 6.302 -0.375 12.670 1.00 0.00 C ATOM 144 O ILE A 12 5.545 -0.918 11.866 1.00 0.00 O ATOM 145 CB ILE A 12 5.066 1.781 12.800 1.00 0.00 C ATOM 146 CG1 ILE A 12 5.080 3.231 12.311 1.00 0.00 C ATOM 147 CG2 ILE A 12 4.589 1.711 14.242 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.943 3.561 11.368 1.00 0.00 C ATOM 0 H ILE A 12 6.684 1.273 10.586 1.00 0.00 H new ATOM 0 HA ILE A 12 7.086 1.458 13.499 1.00 0.00 H new ATOM 0 HB ILE A 12 4.371 1.219 12.176 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.032 3.897 13.172 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.027 3.428 11.808 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.603 2.168 14.321 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.533 0.669 14.556 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.289 2.246 14.883 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.016 4.605 11.062 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.002 2.920 10.489 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.992 3.397 11.874 1.00 0.00 H new ATOM 160 N ASP A 13 7.034 -1.043 13.559 1.00 0.00 N ATOM 161 CA ASP A 13 6.914 -2.494 13.749 1.00 0.00 C ATOM 162 C ASP A 13 7.240 -3.252 12.460 1.00 0.00 C ATOM 163 O ASP A 13 8.408 -3.456 12.130 1.00 0.00 O ATOM 164 CB ASP A 13 5.503 -2.853 14.235 1.00 0.00 C ATOM 165 CG ASP A 13 5.458 -4.166 14.990 1.00 0.00 C ATOM 166 OD1 ASP A 13 5.844 -4.183 16.177 1.00 0.00 O ATOM 167 OD2 ASP A 13 5.017 -5.178 14.409 1.00 0.00 O ATOM 0 H ASP A 13 7.724 -0.601 14.166 1.00 0.00 H new ATOM 0 HA ASP A 13 7.637 -2.794 14.507 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.132 -2.056 14.879 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.832 -2.909 13.378 1.00 0.00 H new ATOM 172 N ASP A 14 6.203 -3.666 11.744 1.00 0.00 N ATOM 173 CA ASP A 14 6.363 -4.375 10.478 1.00 0.00 C ATOM 174 C ASP A 14 5.379 -3.826 9.448 1.00 0.00 C ATOM 175 O ASP A 14 5.093 -4.454 8.427 1.00 0.00 O ATOM 176 CB ASP A 14 6.133 -5.878 10.687 1.00 0.00 C ATOM 177 CG ASP A 14 6.653 -6.727 9.542 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.657 -6.343 8.913 1.00 0.00 O ATOM 179 OD2 ASP A 14 6.061 -7.798 9.274 1.00 0.00 O ATOM 0 H ASP A 14 5.232 -3.522 12.021 1.00 0.00 H new ATOM 0 HA ASP A 14 7.378 -4.225 10.109 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.620 -6.188 11.611 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.066 -6.062 10.812 1.00 0.00 H new ATOM 184 N TYR A 15 4.863 -2.635 9.726 1.00 0.00 N ATOM 185 CA TYR A 15 3.866 -2.012 8.867 1.00 0.00 C ATOM 186 C TYR A 15 4.538 -1.164 7.792 1.00 0.00 C ATOM 187 O TYR A 15 4.916 -0.015 8.032 1.00 0.00 O ATOM 188 CB TYR A 15 2.896 -1.168 9.701 1.00 0.00 C ATOM 189 CG TYR A 15 2.276 -1.940 10.847 1.00 0.00 C ATOM 190 CD1 TYR A 15 1.365 -2.961 10.607 1.00 0.00 C ATOM 191 CD2 TYR A 15 2.614 -1.661 12.165 1.00 0.00 C ATOM 192 CE1 TYR A 15 0.814 -3.687 11.647 1.00 0.00 C ATOM 193 CE2 TYR A 15 2.065 -2.378 13.210 1.00 0.00 C ATOM 194 CZ TYR A 15 1.166 -3.389 12.947 1.00 0.00 C ATOM 195 OH TYR A 15 0.632 -4.114 13.986 1.00 0.00 O ATOM 0 H TYR A 15 5.120 -2.080 10.543 1.00 0.00 H new ATOM 0 HA TYR A 15 3.296 -2.797 8.370 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.425 -0.302 10.098 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.104 -0.789 9.055 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.082 -3.192 9.591 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.318 -0.870 12.376 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.112 -4.482 11.443 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.339 -2.147 14.229 1.00 0.00 H new ATOM 0 HH TYR A 15 0.985 -3.776 14.836 1.00 0.00 H new ATOM 205 N LYS A 16 4.674 -1.750 6.612 1.00 0.00 N ATOM 206 CA LYS A 16 5.353 -1.115 5.495 1.00 0.00 C ATOM 207 C LYS A 16 4.494 -0.007 4.890 1.00 0.00 C ATOM 208 O LYS A 16 3.273 0.012 5.072 1.00 0.00 O ATOM 209 CB LYS A 16 5.670 -2.167 4.428 1.00 0.00 C ATOM 210 CG LYS A 16 7.133 -2.583 4.394 1.00 0.00 C ATOM 211 CD LYS A 16 7.776 -2.235 3.061 1.00 0.00 C ATOM 212 CE LYS A 16 8.493 -3.430 2.457 1.00 0.00 C ATOM 213 NZ LYS A 16 9.829 -3.061 1.920 1.00 0.00 N ATOM 0 H LYS A 16 4.315 -2.682 6.403 1.00 0.00 H new ATOM 0 HA LYS A 16 6.278 -0.667 5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.055 -3.049 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.390 -1.775 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.673 -2.087 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.212 -3.656 4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.012 -1.881 2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.484 -1.418 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.608 -4.206 3.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.884 -3.853 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.286 -3.904 1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.718 -2.339 1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.419 -2.681 2.688 1.00 0.00 H new ATOM 227 N PRO A 17 5.119 0.932 4.161 1.00 0.00 N ATOM 228 CA PRO A 17 4.404 1.997 3.465 1.00 0.00 C ATOM 229 C PRO A 17 3.773 1.497 2.172 1.00 0.00 C ATOM 230 O PRO A 17 4.455 0.946 1.302 1.00 0.00 O ATOM 231 CB PRO A 17 5.496 3.037 3.160 1.00 0.00 C ATOM 232 CG PRO A 17 6.744 2.532 3.817 1.00 0.00 C ATOM 233 CD PRO A 17 6.566 1.055 3.978 1.00 0.00 C ATOM 0 HA PRO A 17 3.583 2.396 4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.639 3.149 2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.220 4.017 3.548 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.621 2.754 3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.897 3.013 4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.913 0.506 3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.118 0.670 4.835 1.00 0.00 H new ATOM 241 N TYR A 18 2.470 1.678 2.059 1.00 0.00 N ATOM 242 CA TYR A 18 1.725 1.188 0.915 1.00 0.00 C ATOM 243 C TYR A 18 0.881 2.304 0.301 1.00 0.00 C ATOM 244 O TYR A 18 0.283 3.108 1.015 1.00 0.00 O ATOM 245 CB TYR A 18 0.818 0.036 1.348 1.00 0.00 C ATOM 246 CG TYR A 18 1.498 -1.314 1.374 1.00 0.00 C ATOM 247 CD1 TYR A 18 1.790 -1.990 0.196 1.00 0.00 C ATOM 248 CD2 TYR A 18 1.836 -1.920 2.578 1.00 0.00 C ATOM 249 CE1 TYR A 18 2.404 -3.228 0.216 1.00 0.00 C ATOM 250 CE2 TYR A 18 2.449 -3.156 2.608 1.00 0.00 C ATOM 251 CZ TYR A 18 2.729 -3.807 1.425 1.00 0.00 C ATOM 252 OH TYR A 18 3.337 -5.041 1.451 1.00 0.00 O ATOM 0 H TYR A 18 1.902 2.165 2.752 1.00 0.00 H new ATOM 0 HA TYR A 18 2.433 0.836 0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.426 0.252 2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.036 -0.013 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.533 -1.540 -0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.615 -1.415 3.507 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.628 -3.739 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.708 -3.611 3.553 1.00 0.00 H new ATOM 0 HH TYR A 18 3.500 -5.306 2.380 1.00 0.00 H new ATOM 262 N CYS A 19 0.847 2.351 -1.020 1.00 0.00 N ATOM 263 CA CYS A 19 0.020 3.317 -1.730 1.00 0.00 C ATOM 264 C CYS A 19 -1.333 2.694 -2.040 1.00 0.00 C ATOM 265 O CYS A 19 -1.471 1.945 -3.009 1.00 0.00 O ATOM 266 CB CYS A 19 0.705 3.755 -3.025 1.00 0.00 C ATOM 267 SG CYS A 19 0.742 5.557 -3.273 1.00 0.00 S ATOM 0 H CYS A 19 1.384 1.730 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.121 4.196 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.728 3.378 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.192 3.293 -3.869 1.00 0.00 H new ATOM 272 N CYS A 20 -2.327 2.997 -1.219 1.00 0.00 N ATOM 273 CA CYS A 20 -3.612 2.326 -1.312 1.00 0.00 C ATOM 274 C CYS A 20 -4.672 3.197 -1.964 1.00 0.00 C ATOM 275 O CYS A 20 -4.762 4.397 -1.709 1.00 0.00 O ATOM 276 CB CYS A 20 -4.085 1.894 0.074 1.00 0.00 C ATOM 277 SG CYS A 20 -3.885 0.116 0.392 1.00 0.00 S ATOM 0 H CYS A 20 -2.268 3.701 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.469 1.450 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.531 2.454 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.136 2.159 0.188 1.00 0.00 H new ATOM 282 N GLN A 21 -5.460 2.575 -2.825 1.00 0.00 N ATOM 283 CA GLN A 21 -6.623 3.208 -3.420 1.00 0.00 C ATOM 284 C GLN A 21 -7.854 2.365 -3.115 1.00 0.00 C ATOM 285 O GLN A 21 -7.858 1.155 -3.353 1.00 0.00 O ATOM 286 CB GLN A 21 -6.443 3.355 -4.934 1.00 0.00 C ATOM 287 CG GLN A 21 -4.990 3.475 -5.369 1.00 0.00 C ATOM 288 CD GLN A 21 -4.826 4.184 -6.698 1.00 0.00 C ATOM 289 OE1 GLN A 21 -5.536 5.288 -6.879 1.00 0.00 O flip ATOM 290 NE2 GLN A 21 -4.061 3.744 -7.555 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.310 1.614 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.746 4.205 -2.998 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.891 2.494 -5.429 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.988 4.236 -5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.431 4.014 -4.604 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.554 2.478 -5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.532 2.890 -7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.956 4.233 -8.444 1.00 0.00 H new ATOM 299 N SER A 22 -8.884 2.990 -2.575 1.00 0.00 N ATOM 300 CA SER A 22 -10.084 2.270 -2.186 1.00 0.00 C ATOM 301 C SER A 22 -10.950 1.968 -3.404 1.00 0.00 C ATOM 302 O SER A 22 -11.182 2.839 -4.243 1.00 0.00 O ATOM 303 CB SER A 22 -10.869 3.091 -1.167 1.00 0.00 C ATOM 304 OG SER A 22 -10.074 4.144 -0.645 1.00 0.00 O ATOM 0 H SER A 22 -8.915 3.994 -2.396 1.00 0.00 H new ATOM 0 HA SER A 22 -9.793 1.322 -1.733 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.762 3.503 -1.636 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.204 2.446 -0.355 1.00 0.00 H new ATOM 0 HG SER A 22 -10.598 4.658 0.005 1.00 0.00 H new ATOM 310 N MET A 23 -11.410 0.728 -3.500 1.00 0.00 N ATOM 311 CA MET A 23 -12.241 0.309 -4.622 1.00 0.00 C ATOM 312 C MET A 23 -13.680 0.765 -4.419 1.00 0.00 C ATOM 313 O MET A 23 -14.116 0.985 -3.288 1.00 0.00 O ATOM 314 CB MET A 23 -12.188 -1.211 -4.788 1.00 0.00 C ATOM 315 CG MET A 23 -10.917 -1.705 -5.460 1.00 0.00 C ATOM 316 SD MET A 23 -11.215 -2.347 -7.118 1.00 0.00 S ATOM 317 CE MET A 23 -10.790 -4.074 -6.895 1.00 0.00 C ATOM 0 H MET A 23 -11.223 -0.005 -2.816 1.00 0.00 H new ATOM 0 HA MET A 23 -11.853 0.773 -5.529 1.00 0.00 H new ATOM 0 HB2 MET A 23 -12.276 -1.679 -3.807 1.00 0.00 H new ATOM 0 HB3 MET A 23 -13.048 -1.535 -5.374 1.00 0.00 H new ATOM 0 HG2 MET A 23 -10.198 -0.888 -5.515 1.00 0.00 H new ATOM 0 HG3 MET A 23 -10.466 -2.486 -4.847 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.924 -4.606 -7.837 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.751 -4.155 -6.577 1.00 0.00 H new ATOM 0 HE3 MET A 23 -11.437 -4.513 -6.135 1.00 0.00 H new ATOM 327 N SER A 24 -14.409 0.910 -5.518 1.00 0.00 N ATOM 328 CA SER A 24 -15.778 1.409 -5.484 1.00 0.00 C ATOM 329 C SER A 24 -16.733 0.412 -4.820 1.00 0.00 C ATOM 330 O SER A 24 -17.150 0.607 -3.680 1.00 0.00 O ATOM 331 CB SER A 24 -16.229 1.712 -6.912 1.00 0.00 C ATOM 332 OG SER A 24 -15.229 1.315 -7.842 1.00 0.00 O ATOM 0 H SER A 24 -14.070 0.686 -6.454 1.00 0.00 H new ATOM 0 HA SER A 24 -15.802 2.319 -4.884 1.00 0.00 H new ATOM 0 HB2 SER A 24 -17.161 1.188 -7.125 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.431 2.778 -7.018 1.00 0.00 H new ATOM 0 HG SER A 24 -15.532 1.513 -8.753 1.00 0.00 H new ATOM 338 N GLY A 25 -17.069 -0.656 -5.536 1.00 0.00 N ATOM 339 CA GLY A 25 -17.999 -1.638 -5.014 1.00 0.00 C ATOM 340 C GLY A 25 -17.311 -2.927 -4.626 1.00 0.00 C ATOM 341 O GLY A 25 -17.907 -4.003 -4.692 1.00 0.00 O ATOM 0 H GLY A 25 -16.713 -0.858 -6.470 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.510 -1.225 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.762 -1.847 -5.763 1.00 0.00 H new ATOM 345 N SER A 26 -16.055 -2.822 -4.237 1.00 0.00 N ATOM 346 CA SER A 26 -15.278 -3.980 -3.837 1.00 0.00 C ATOM 347 C SER A 26 -14.584 -3.706 -2.506 1.00 0.00 C ATOM 348 O SER A 26 -14.020 -2.629 -2.303 1.00 0.00 O ATOM 349 CB SER A 26 -14.248 -4.317 -4.920 1.00 0.00 C ATOM 350 OG SER A 26 -14.453 -3.526 -6.084 1.00 0.00 O ATOM 0 H SER A 26 -15.547 -1.939 -4.189 1.00 0.00 H new ATOM 0 HA SER A 26 -15.944 -4.834 -3.713 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.242 -4.149 -4.535 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.319 -5.374 -5.177 1.00 0.00 H new ATOM 0 HG SER A 26 -13.782 -3.758 -6.760 1.00 0.00 H new ATOM 356 N ALA A 27 -14.630 -4.677 -1.604 1.00 0.00 N ATOM 357 CA ALA A 27 -14.031 -4.530 -0.283 1.00 0.00 C ATOM 358 C ALA A 27 -12.542 -4.869 -0.316 1.00 0.00 C ATOM 359 O ALA A 27 -12.048 -5.654 0.497 1.00 0.00 O ATOM 360 CB ALA A 27 -14.763 -5.409 0.724 1.00 0.00 C ATOM 0 H ALA A 27 -15.078 -5.579 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.128 -3.489 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -14.308 -5.292 1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.811 -5.113 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.694 -6.452 0.414 1.00 0.00 H new ATOM 366 N SER A 28 -11.832 -4.270 -1.257 1.00 0.00 N ATOM 367 CA SER A 28 -10.410 -4.510 -1.408 1.00 0.00 C ATOM 368 C SER A 28 -9.666 -3.193 -1.574 1.00 0.00 C ATOM 369 O SER A 28 -10.063 -2.343 -2.373 1.00 0.00 O ATOM 370 CB SER A 28 -10.150 -5.408 -2.620 1.00 0.00 C ATOM 371 OG SER A 28 -11.265 -6.242 -2.889 1.00 0.00 O ATOM 0 H SER A 28 -12.221 -3.611 -1.931 1.00 0.00 H new ATOM 0 HA SER A 28 -10.047 -5.011 -0.510 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.934 -4.792 -3.493 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.268 -6.023 -2.438 1.00 0.00 H new ATOM 0 HG SER A 28 -11.073 -6.804 -3.669 1.00 0.00 H new ATOM 377 N LEU A 29 -8.607 -3.018 -0.803 1.00 0.00 N ATOM 378 CA LEU A 29 -7.743 -1.863 -0.963 1.00 0.00 C ATOM 379 C LEU A 29 -6.690 -2.155 -2.023 1.00 0.00 C ATOM 380 O LEU A 29 -5.858 -3.050 -1.856 1.00 0.00 O ATOM 381 CB LEU A 29 -7.077 -1.501 0.367 1.00 0.00 C ATOM 382 CG LEU A 29 -8.039 -1.201 1.518 1.00 0.00 C ATOM 383 CD1 LEU A 29 -7.271 -1.042 2.819 1.00 0.00 C ATOM 384 CD2 LEU A 29 -8.857 0.047 1.224 1.00 0.00 C ATOM 0 H LEU A 29 -8.326 -3.660 -0.062 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.345 -1.012 -1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.426 -2.323 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.440 -0.630 0.211 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.726 -2.041 1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.968 -0.829 3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.731 -1.963 3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.562 -0.220 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.535 0.242 2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.188 0.898 1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.435 -0.103 0.312 1.00 0.00 H new ATOM 396 N GLY A 30 -6.751 -1.418 -3.123 1.00 0.00 N ATOM 397 CA GLY A 30 -5.782 -1.582 -4.185 1.00 0.00 C ATOM 398 C GLY A 30 -4.489 -0.887 -3.841 1.00 0.00 C ATOM 399 O GLY A 30 -4.361 0.325 -4.011 1.00 0.00 O ATOM 0 H GLY A 30 -7.459 -0.705 -3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.596 -2.643 -4.354 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.182 -1.177 -5.114 1.00 0.00 H new ATOM 403 N CYS A 31 -3.537 -1.644 -3.340 1.00 0.00 N ATOM 404 CA CYS A 31 -2.318 -1.069 -2.816 1.00 0.00 C ATOM 405 C CYS A 31 -1.115 -1.408 -3.684 1.00 0.00 C ATOM 406 O CYS A 31 -0.999 -2.515 -4.208 1.00 0.00 O ATOM 407 CB CYS A 31 -2.084 -1.570 -1.393 1.00 0.00 C ATOM 408 SG CYS A 31 -1.966 -0.244 -0.154 1.00 0.00 S ATOM 0 H CYS A 31 -3.584 -2.661 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.433 0.015 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.897 -2.241 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.166 -2.157 -1.371 1.00 0.00 H new ATOM 413 N VAL A 32 -0.238 -0.435 -3.848 1.00 0.00 N ATOM 414 CA VAL A 32 1.048 -0.659 -4.480 1.00 0.00 C ATOM 415 C VAL A 32 2.142 -0.502 -3.436 1.00 0.00 C ATOM 416 O VAL A 32 2.067 0.390 -2.590 1.00 0.00 O ATOM 417 CB VAL A 32 1.312 0.324 -5.643 1.00 0.00 C ATOM 418 CG1 VAL A 32 2.380 -0.229 -6.576 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.032 0.613 -6.410 1.00 0.00 C ATOM 0 H VAL A 32 -0.396 0.527 -3.549 1.00 0.00 H new ATOM 0 HA VAL A 32 1.044 -1.666 -4.897 1.00 0.00 H new ATOM 0 HB VAL A 32 1.673 1.262 -5.220 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.553 0.476 -7.389 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.306 -0.378 -6.021 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.046 -1.182 -6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.244 1.307 -7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.364 -0.316 -6.820 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.703 1.055 -5.738 1.00 0.00 H new ATOM 429 N VAL A 33 3.140 -1.374 -3.477 1.00 0.00 N ATOM 430 CA VAL A 33 4.224 -1.325 -2.506 1.00 0.00 C ATOM 431 C VAL A 33 5.060 -0.058 -2.695 1.00 0.00 C ATOM 432 O VAL A 33 5.468 0.274 -3.810 1.00 0.00 O ATOM 433 CB VAL A 33 5.122 -2.585 -2.588 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.758 -2.728 -3.963 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.186 -2.564 -1.500 1.00 0.00 C ATOM 0 H VAL A 33 3.222 -2.120 -4.168 1.00 0.00 H new ATOM 0 HA VAL A 33 3.775 -1.303 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 33 4.485 -3.454 -2.427 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.381 -3.622 -3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.977 -2.812 -4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.373 -1.853 -4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.804 -3.459 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.811 -1.679 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.706 -2.539 -0.522 1.00 0.00 H new ATOM 445 N GLY A 34 5.273 0.669 -1.608 1.00 0.00 N ATOM 446 CA GLY A 34 6.057 1.876 -1.672 1.00 0.00 C ATOM 447 C GLY A 34 7.541 1.592 -1.734 1.00 0.00 C ATOM 448 O GLY A 34 8.086 0.880 -0.887 1.00 0.00 O ATOM 0 H GLY A 34 4.914 0.440 -0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.762 2.452 -2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.843 2.493 -0.799 1.00 0.00 H new ATOM 452 N VAL A 35 8.189 2.132 -2.750 1.00 0.00 N ATOM 453 CA VAL A 35 9.630 2.015 -2.886 1.00 0.00 C ATOM 454 C VAL A 35 10.263 3.401 -2.876 1.00 0.00 C ATOM 455 O VAL A 35 9.565 4.411 -2.752 1.00 0.00 O ATOM 456 CB VAL A 35 10.036 1.267 -4.176 1.00 0.00 C ATOM 457 CG1 VAL A 35 10.156 -0.225 -3.911 1.00 0.00 C ATOM 458 CG2 VAL A 35 9.047 1.531 -5.303 1.00 0.00 C ATOM 0 H VAL A 35 7.737 2.659 -3.497 1.00 0.00 H new ATOM 0 HA VAL A 35 9.992 1.432 -2.039 1.00 0.00 H new ATOM 0 HB VAL A 35 11.009 1.645 -4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.443 -0.736 -4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 35 10.914 -0.399 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.197 -0.611 -3.565 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.361 0.991 -6.196 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.055 1.192 -5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 35 9.016 2.599 -5.517 1.00 0.00 H new ATOM 468 N ILE A 36 11.576 3.454 -3.015 1.00 0.00 N ATOM 469 CA ILE A 36 12.291 4.720 -2.973 1.00 0.00 C ATOM 470 C ILE A 36 12.055 5.519 -4.252 1.00 0.00 C ATOM 471 O ILE A 36 12.558 5.163 -5.320 1.00 0.00 O ATOM 472 CB ILE A 36 13.810 4.509 -2.772 1.00 0.00 C ATOM 473 CG1 ILE A 36 14.065 3.428 -1.718 1.00 0.00 C ATOM 474 CG2 ILE A 36 14.476 5.813 -2.365 1.00 0.00 C ATOM 475 CD1 ILE A 36 14.713 2.178 -2.274 1.00 0.00 C ATOM 0 H ILE A 36 12.169 2.637 -3.158 1.00 0.00 H new ATOM 0 HA ILE A 36 11.903 5.279 -2.121 1.00 0.00 H new ATOM 0 HB ILE A 36 14.242 4.179 -3.717 1.00 0.00 H new ATOM 0 HG12 ILE A 36 14.702 3.839 -0.935 1.00 0.00 H new ATOM 0 HG13 ILE A 36 13.118 3.159 -1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 36 15.545 5.648 -2.227 1.00 0.00 H new ATOM 0 HG22 ILE A 36 14.321 6.559 -3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.040 6.168 -1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 36 14.863 1.457 -1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 36 14.068 1.742 -3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.676 2.433 -2.716 1.00 0.00 H new ATOM 487 N GLY A 37 11.271 6.585 -4.140 1.00 0.00 N ATOM 488 CA GLY A 37 11.032 7.448 -5.279 1.00 0.00 C ATOM 489 C GLY A 37 9.662 7.254 -5.896 1.00 0.00 C ATOM 490 O GLY A 37 9.433 7.634 -7.044 1.00 0.00 O ATOM 0 H GLY A 37 10.798 6.866 -3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.140 8.487 -4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.794 7.260 -6.035 1.00 0.00 H new ATOM 494 N SER A 38 8.746 6.665 -5.138 1.00 0.00 N ATOM 495 CA SER A 38 7.390 6.442 -5.625 1.00 0.00 C ATOM 496 C SER A 38 6.555 7.711 -5.512 1.00 0.00 C ATOM 497 O SER A 38 6.439 8.297 -4.431 1.00 0.00 O ATOM 498 CB SER A 38 6.719 5.309 -4.847 1.00 0.00 C ATOM 499 OG SER A 38 7.640 4.277 -4.547 1.00 0.00 O ATOM 0 H SER A 38 8.916 6.334 -4.188 1.00 0.00 H new ATOM 0 HA SER A 38 7.455 6.161 -6.676 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.295 5.701 -3.923 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.892 4.904 -5.431 1.00 0.00 H new ATOM 0 HG SER A 38 8.091 4.477 -3.700 1.00 0.00 H new ATOM 505 N GLN A 39 5.976 8.129 -6.628 1.00 0.00 N ATOM 506 CA GLN A 39 5.094 9.285 -6.646 1.00 0.00 C ATOM 507 C GLN A 39 3.707 8.881 -6.162 1.00 0.00 C ATOM 508 O GLN A 39 2.794 8.641 -6.956 1.00 0.00 O ATOM 509 CB GLN A 39 5.018 9.887 -8.052 1.00 0.00 C ATOM 510 CG GLN A 39 4.412 11.285 -8.085 1.00 0.00 C ATOM 511 CD GLN A 39 5.355 12.351 -7.559 1.00 0.00 C ATOM 512 OE1 GLN A 39 5.976 12.188 -6.509 1.00 0.00 O ATOM 513 NE2 GLN A 39 5.452 13.459 -8.273 1.00 0.00 N ATOM 0 H GLN A 39 6.102 7.682 -7.536 1.00 0.00 H new ATOM 0 HA GLN A 39 5.497 10.045 -5.976 1.00 0.00 H new ATOM 0 HB2 GLN A 39 6.021 9.925 -8.477 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.427 9.229 -8.689 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.131 11.529 -9.109 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.497 11.293 -7.493 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.921 13.556 -9.138 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.058 14.217 -7.959 1.00 0.00 H new ATOM 522 N CYS A 40 3.564 8.799 -4.852 1.00 0.00 N ATOM 523 CA CYS A 40 2.333 8.340 -4.240 1.00 0.00 C ATOM 524 C CYS A 40 1.265 9.423 -4.273 1.00 0.00 C ATOM 525 O CYS A 40 1.266 10.344 -3.453 1.00 0.00 O ATOM 526 CB CYS A 40 2.594 7.899 -2.799 1.00 0.00 C ATOM 527 SG CYS A 40 2.565 6.097 -2.565 1.00 0.00 S ATOM 0 H CYS A 40 4.295 9.048 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 40 1.967 7.488 -4.813 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.564 8.281 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.845 8.352 -2.149 1.00 0.00 H new ATOM 532 N GLY A 41 0.358 9.310 -5.235 1.00 0.00 N ATOM 533 CA GLY A 41 -0.752 10.237 -5.327 1.00 0.00 C ATOM 534 C GLY A 41 -2.007 9.670 -4.699 1.00 0.00 C ATOM 535 O GLY A 41 -3.118 10.118 -4.986 1.00 0.00 O ATOM 0 H GLY A 41 0.372 8.589 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.488 11.172 -4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.943 10.473 -6.374 1.00 0.00 H new ATOM 539 N ALA A 42 -1.818 8.675 -3.843 1.00 0.00 N ATOM 540 CA ALA A 42 -2.920 8.020 -3.160 1.00 0.00 C ATOM 541 C ALA A 42 -2.663 7.996 -1.660 1.00 0.00 C ATOM 542 O ALA A 42 -1.716 8.622 -1.180 1.00 0.00 O ATOM 543 CB ALA A 42 -3.102 6.606 -3.696 1.00 0.00 C ATOM 0 H ALA A 42 -0.899 8.302 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.837 8.580 -3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.931 6.124 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.317 6.647 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.189 6.034 -3.531 1.00 0.00 H new ATOM 549 N SER A 43 -3.496 7.273 -0.926 1.00 0.00 N ATOM 550 CA SER A 43 -3.349 7.162 0.515 1.00 0.00 C ATOM 551 C SER A 43 -2.140 6.297 0.870 1.00 0.00 C ATOM 552 O SER A 43 -2.167 5.075 0.703 1.00 0.00 O ATOM 553 CB SER A 43 -4.621 6.567 1.116 1.00 0.00 C ATOM 554 OG SER A 43 -5.722 6.733 0.232 1.00 0.00 O ATOM 0 H SER A 43 -4.285 6.752 -1.309 1.00 0.00 H new ATOM 0 HA SER A 43 -3.187 8.157 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.470 5.507 1.322 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.838 7.049 2.069 1.00 0.00 H new ATOM 0 HG SER A 43 -6.526 6.344 0.635 1.00 0.00 H new ATOM 560 N VAL A 44 -1.075 6.943 1.330 1.00 0.00 N ATOM 561 CA VAL A 44 0.131 6.237 1.748 1.00 0.00 C ATOM 562 C VAL A 44 -0.007 5.774 3.191 1.00 0.00 C ATOM 563 O VAL A 44 0.360 6.491 4.122 1.00 0.00 O ATOM 564 CB VAL A 44 1.394 7.120 1.625 1.00 0.00 C ATOM 565 CG1 VAL A 44 2.617 6.259 1.345 1.00 0.00 C ATOM 566 CG2 VAL A 44 1.219 8.179 0.544 1.00 0.00 C ATOM 0 H VAL A 44 -1.022 7.957 1.423 1.00 0.00 H new ATOM 0 HA VAL A 44 0.246 5.380 1.084 1.00 0.00 H new ATOM 0 HB VAL A 44 1.543 7.635 2.574 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.498 6.895 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.757 5.550 2.161 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.473 5.714 0.412 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.122 8.786 0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.038 7.694 -0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.371 8.817 0.793 1.00 0.00 H new ATOM 576 N LYS A 45 -0.543 4.580 3.369 1.00 0.00 N ATOM 577 CA LYS A 45 -0.788 4.041 4.698 1.00 0.00 C ATOM 578 C LYS A 45 0.306 3.055 5.087 1.00 0.00 C ATOM 579 O LYS A 45 1.095 2.623 4.248 1.00 0.00 O ATOM 580 CB LYS A 45 -2.152 3.342 4.759 1.00 0.00 C ATOM 581 CG LYS A 45 -3.124 3.775 3.673 1.00 0.00 C ATOM 582 CD LYS A 45 -4.469 4.176 4.258 1.00 0.00 C ATOM 583 CE LYS A 45 -5.484 3.046 4.156 1.00 0.00 C ATOM 584 NZ LYS A 45 -6.391 3.011 5.332 1.00 0.00 N ATOM 0 H LYS A 45 -0.819 3.961 2.607 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.785 4.874 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.999 2.265 4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.603 3.535 5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.702 4.614 3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.263 2.961 2.962 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.342 4.459 5.303 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.847 5.054 3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.073 3.167 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.960 2.094 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.260 2.495 5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.916 2.531 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.634 3.983 5.612 1.00 0.00 H new ATOM 598 N CYS A 46 0.351 2.711 6.362 1.00 0.00 N ATOM 599 CA CYS A 46 1.303 1.730 6.852 1.00 0.00 C ATOM 600 C CYS A 46 0.571 0.452 7.245 1.00 0.00 C ATOM 601 O CYS A 46 -0.131 0.406 8.260 1.00 0.00 O ATOM 602 CB CYS A 46 2.085 2.287 8.044 1.00 0.00 C ATOM 603 SG CYS A 46 2.174 4.109 8.092 1.00 0.00 S ATOM 0 H CYS A 46 -0.263 3.098 7.079 1.00 0.00 H new ATOM 0 HA CYS A 46 2.013 1.501 6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.623 1.932 8.965 1.00 0.00 H new ATOM 0 HB3 CYS A 46 3.098 1.885 8.020 1.00 0.00 H new ATOM 608 N CYS A 47 0.723 -0.576 6.429 1.00 0.00 N ATOM 609 CA CYS A 47 0.020 -1.830 6.643 1.00 0.00 C ATOM 610 C CYS A 47 1.002 -2.988 6.680 1.00 0.00 C ATOM 611 O CYS A 47 2.122 -2.871 6.190 1.00 0.00 O ATOM 612 CB CYS A 47 -1.013 -2.054 5.537 1.00 0.00 C ATOM 613 SG CYS A 47 -1.726 -0.521 4.851 1.00 0.00 S ATOM 0 H CYS A 47 1.329 -0.567 5.609 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.496 -1.778 7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.546 -2.617 4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.820 -2.672 5.930 1.00 0.00 H new ATOM 618 N LYS A 48 0.588 -4.107 7.257 1.00 0.00 N ATOM 619 CA LYS A 48 1.458 -5.264 7.347 1.00 0.00 C ATOM 620 C LYS A 48 1.107 -6.241 6.247 1.00 0.00 C ATOM 621 O LYS A 48 1.990 -6.865 5.659 1.00 0.00 O ATOM 622 CB LYS A 48 1.323 -5.941 8.713 1.00 0.00 C ATOM 623 CG LYS A 48 2.645 -6.448 9.268 1.00 0.00 C ATOM 624 CD LYS A 48 2.518 -7.852 9.836 1.00 0.00 C ATOM 625 CE LYS A 48 2.767 -8.918 8.775 1.00 0.00 C ATOM 626 NZ LYS A 48 3.926 -8.586 7.904 1.00 0.00 N ATOM 0 H LYS A 48 -0.338 -4.235 7.666 1.00 0.00 H new ATOM 0 HA LYS A 48 2.492 -4.938 7.231 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.888 -5.234 9.419 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.628 -6.777 8.629 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.397 -6.442 8.479 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.996 -5.771 10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.229 -7.979 10.652 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.522 -7.985 10.257 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.944 -9.877 9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.874 -9.032 8.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.425 -9.460 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.588 -8.109 7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.576 -7.956 8.416 1.00 0.00 H new ATOM 640 N ASP A 49 -0.201 -6.324 5.982 1.00 0.00 N ATOM 641 CA ASP A 49 -0.789 -7.231 4.995 1.00 0.00 C ATOM 642 C ASP A 49 0.014 -8.517 4.841 1.00 0.00 C ATOM 643 O ASP A 49 0.217 -9.250 5.811 1.00 0.00 O ATOM 644 CB ASP A 49 -0.964 -6.541 3.645 1.00 0.00 C ATOM 645 CG ASP A 49 -2.092 -7.167 2.853 1.00 0.00 C ATOM 646 OD1 ASP A 49 -3.251 -7.121 3.320 1.00 0.00 O ATOM 647 OD2 ASP A 49 -1.822 -7.731 1.778 1.00 0.00 O ATOM 0 H ASP A 49 -0.895 -5.749 6.460 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.774 -7.507 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.168 -5.481 3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.036 -6.607 3.077 1.00 0.00 H new ATOM 652 N ASP A 50 0.465 -8.793 3.629 1.00 0.00 N ATOM 653 CA ASP A 50 1.325 -9.936 3.393 1.00 0.00 C ATOM 654 C ASP A 50 2.483 -9.564 2.489 1.00 0.00 C ATOM 655 O ASP A 50 2.317 -9.400 1.283 1.00 0.00 O ATOM 656 CB ASP A 50 0.552 -11.099 2.773 1.00 0.00 C ATOM 657 CG ASP A 50 1.441 -12.303 2.548 1.00 0.00 C ATOM 658 OD1 ASP A 50 1.736 -13.012 3.527 1.00 0.00 O ATOM 659 OD2 ASP A 50 1.854 -12.543 1.396 1.00 0.00 O ATOM 0 H ASP A 50 0.250 -8.243 2.797 1.00 0.00 H new ATOM 0 HA ASP A 50 1.712 -10.251 4.362 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.276 -11.375 3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.119 -10.784 1.824 1.00 0.00 H new ATOM 664 N VAL A 51 3.653 -9.424 3.083 1.00 0.00 N ATOM 665 CA VAL A 51 4.876 -9.234 2.320 1.00 0.00 C ATOM 666 C VAL A 51 5.689 -10.517 2.373 1.00 0.00 C ATOM 667 O VAL A 51 6.885 -10.528 2.097 1.00 0.00 O ATOM 668 CB VAL A 51 5.736 -8.063 2.855 1.00 0.00 C ATOM 669 CG1 VAL A 51 6.064 -7.093 1.730 1.00 0.00 C ATOM 670 CG2 VAL A 51 5.040 -7.341 4.001 1.00 0.00 C ATOM 0 H VAL A 51 3.784 -9.438 4.094 1.00 0.00 H new ATOM 0 HA VAL A 51 4.594 -8.987 1.296 1.00 0.00 H new ATOM 0 HB VAL A 51 6.666 -8.478 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 51 6.669 -6.275 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 51 6.619 -7.615 0.950 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.140 -6.694 1.313 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.671 -6.525 4.353 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.088 -6.940 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.863 -8.041 4.818 1.00 0.00 H new ATOM 680 N THR A 52 5.013 -11.596 2.736 1.00 0.00 N ATOM 681 CA THR A 52 5.657 -12.883 2.918 1.00 0.00 C ATOM 682 C THR A 52 5.582 -13.728 1.650 1.00 0.00 C ATOM 683 O THR A 52 6.567 -14.347 1.251 1.00 0.00 O ATOM 684 CB THR A 52 5.014 -13.638 4.092 1.00 0.00 C ATOM 685 OG1 THR A 52 4.018 -12.806 4.706 1.00 0.00 O ATOM 686 CG2 THR A 52 6.057 -14.027 5.126 1.00 0.00 C ATOM 0 H THR A 52 4.008 -11.603 2.911 1.00 0.00 H new ATOM 0 HA THR A 52 6.708 -12.701 3.140 1.00 0.00 H new ATOM 0 HB THR A 52 4.555 -14.548 3.707 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.176 -12.885 4.212 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.575 -14.560 5.946 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.805 -14.672 4.664 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.540 -13.129 5.511 1.00 0.00 H new ATOM 694 N ASN A 53 4.417 -13.755 1.014 1.00 0.00 N ATOM 695 CA ASN A 53 4.256 -14.499 -0.233 1.00 0.00 C ATOM 696 C ASN A 53 3.843 -13.571 -1.367 1.00 0.00 C ATOM 697 O ASN A 53 4.145 -13.819 -2.534 1.00 0.00 O ATOM 698 CB ASN A 53 3.226 -15.619 -0.080 1.00 0.00 C ATOM 699 CG ASN A 53 3.227 -16.557 -1.272 1.00 0.00 C ATOM 700 OD1 ASN A 53 4.262 -17.120 -1.635 1.00 0.00 O ATOM 701 ND2 ASN A 53 2.072 -16.726 -1.897 1.00 0.00 N ATOM 0 H ASN A 53 3.576 -13.276 1.336 1.00 0.00 H new ATOM 0 HA ASN A 53 5.221 -14.946 -0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 53 3.438 -16.185 0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 53 2.233 -15.185 0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 53 2.017 -17.340 -2.710 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.237 -16.242 -1.566 1.00 0.00 H new ATOM 708 N THR A 54 3.143 -12.506 -1.020 1.00 0.00 N ATOM 709 CA THR A 54 2.709 -11.532 -2.002 1.00 0.00 C ATOM 710 C THR A 54 3.582 -10.280 -1.941 1.00 0.00 C ATOM 711 O THR A 54 4.358 -10.102 -0.999 1.00 0.00 O ATOM 712 CB THR A 54 1.232 -11.151 -1.789 1.00 0.00 C ATOM 713 OG1 THR A 54 0.600 -12.092 -0.906 1.00 0.00 O ATOM 714 CG2 THR A 54 0.487 -11.120 -3.115 1.00 0.00 C ATOM 0 H THR A 54 2.863 -12.294 -0.062 1.00 0.00 H new ATOM 0 HA THR A 54 2.810 -11.987 -2.987 1.00 0.00 H new ATOM 0 HB THR A 54 1.199 -10.157 -1.343 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.910 -11.940 0.011 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.554 -10.849 -2.941 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.948 -10.385 -3.774 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.533 -12.104 -3.581 1.00 0.00 H new ATOM 722 N GLY A 55 3.470 -9.432 -2.957 1.00 0.00 N ATOM 723 CA GLY A 55 4.218 -8.192 -2.966 1.00 0.00 C ATOM 724 C GLY A 55 4.895 -7.936 -4.295 1.00 0.00 C ATOM 725 O GLY A 55 6.115 -8.061 -4.411 1.00 0.00 O ATOM 0 H GLY A 55 2.876 -9.582 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.547 -7.364 -2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.970 -8.219 -2.177 1.00 0.00 H new ATOM 729 N ASN A 56 4.107 -7.593 -5.305 1.00 0.00 N ATOM 730 CA ASN A 56 4.652 -7.285 -6.621 1.00 0.00 C ATOM 731 C ASN A 56 4.248 -5.876 -7.050 1.00 0.00 C ATOM 732 O ASN A 56 4.396 -4.925 -6.285 1.00 0.00 O ATOM 733 CB ASN A 56 4.206 -8.327 -7.661 1.00 0.00 C ATOM 734 CG ASN A 56 2.720 -8.641 -7.609 1.00 0.00 C ATOM 735 OD1 ASN A 56 1.885 -7.842 -8.038 1.00 0.00 O ATOM 736 ND2 ASN A 56 2.383 -9.807 -7.094 1.00 0.00 N ATOM 0 H ASN A 56 3.092 -7.521 -5.239 1.00 0.00 H new ATOM 0 HA ASN A 56 5.739 -7.325 -6.558 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.457 -7.964 -8.658 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.769 -9.247 -7.505 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.401 -10.076 -7.040 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.105 -10.440 -6.750 1.00 0.00 H new ATOM 743 N SER A 57 3.723 -5.749 -8.260 1.00 0.00 N ATOM 744 CA SER A 57 3.319 -4.460 -8.791 1.00 0.00 C ATOM 745 C SER A 57 1.965 -4.036 -8.226 1.00 0.00 C ATOM 746 O SER A 57 1.555 -2.882 -8.366 1.00 0.00 O ATOM 747 CB SER A 57 3.257 -4.540 -10.315 1.00 0.00 C ATOM 748 OG SER A 57 4.007 -5.652 -10.788 1.00 0.00 O ATOM 0 H SER A 57 3.567 -6.531 -8.895 1.00 0.00 H new ATOM 0 HA SER A 57 4.053 -3.710 -8.495 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.220 -4.630 -10.638 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.648 -3.620 -10.749 1.00 0.00 H new ATOM 0 HG SER A 57 3.955 -5.689 -11.766 1.00 0.00 H new ATOM 754 N PHE A 58 1.272 -4.977 -7.594 1.00 0.00 N ATOM 755 CA PHE A 58 -0.004 -4.689 -6.962 1.00 0.00 C ATOM 756 C PHE A 58 -0.248 -5.640 -5.800 1.00 0.00 C ATOM 757 O PHE A 58 0.243 -6.769 -5.793 1.00 0.00 O ATOM 758 CB PHE A 58 -1.145 -4.799 -7.974 1.00 0.00 C ATOM 759 CG PHE A 58 -2.149 -3.684 -7.868 1.00 0.00 C ATOM 760 CD1 PHE A 58 -1.788 -2.382 -8.170 1.00 0.00 C ATOM 761 CD2 PHE A 58 -3.450 -3.940 -7.467 1.00 0.00 C ATOM 762 CE1 PHE A 58 -2.706 -1.354 -8.074 1.00 0.00 C ATOM 763 CE2 PHE A 58 -4.373 -2.916 -7.369 1.00 0.00 C ATOM 764 CZ PHE A 58 -4.001 -1.621 -7.674 1.00 0.00 C ATOM 0 H PHE A 58 1.576 -5.947 -7.507 1.00 0.00 H new ATOM 0 HA PHE A 58 0.028 -3.668 -6.582 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -0.728 -4.807 -8.981 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -1.655 -5.752 -7.833 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.777 -2.167 -8.484 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.746 -4.951 -7.228 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.411 -0.342 -8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.384 -3.128 -7.054 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.721 -0.819 -7.600 1.00 0.00 H new ATOM 774 N LEU A 59 -0.984 -5.164 -4.814 1.00 0.00 N ATOM 775 CA LEU A 59 -1.366 -5.968 -3.670 1.00 0.00 C ATOM 776 C LEU A 59 -2.742 -5.534 -3.182 1.00 0.00 C ATOM 777 O LEU A 59 -3.040 -4.342 -3.131 1.00 0.00 O ATOM 778 CB LEU A 59 -0.339 -5.817 -2.542 1.00 0.00 C ATOM 779 CG LEU A 59 0.275 -7.125 -2.036 1.00 0.00 C ATOM 780 CD1 LEU A 59 1.401 -6.838 -1.058 1.00 0.00 C ATOM 781 CD2 LEU A 59 -0.785 -7.999 -1.380 1.00 0.00 C ATOM 0 H LEU A 59 -1.334 -4.207 -4.784 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.400 -7.016 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.465 -5.168 -2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.817 -5.311 -1.703 1.00 0.00 H new ATOM 0 HG LEU A 59 0.684 -7.664 -2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.827 -7.778 -0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.174 -6.252 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.011 -6.277 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.327 -8.923 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.224 -7.467 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.564 -8.233 -2.106 1.00 0.00 H new ATOM 793 N ILE A 60 -3.583 -6.493 -2.842 1.00 0.00 N ATOM 794 CA ILE A 60 -4.914 -6.185 -2.353 1.00 0.00 C ATOM 795 C ILE A 60 -4.979 -6.404 -0.846 1.00 0.00 C ATOM 796 O ILE A 60 -4.729 -7.509 -0.356 1.00 0.00 O ATOM 797 CB ILE A 60 -5.996 -7.026 -3.084 1.00 0.00 C ATOM 798 CG1 ILE A 60 -6.534 -6.253 -4.293 1.00 0.00 C ATOM 799 CG2 ILE A 60 -7.147 -7.400 -2.156 1.00 0.00 C ATOM 800 CD1 ILE A 60 -5.665 -6.367 -5.527 1.00 0.00 C ATOM 0 H ILE A 60 -3.369 -7.489 -2.895 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.122 -5.136 -2.565 1.00 0.00 H new ATOM 0 HB ILE A 60 -5.524 -7.950 -3.419 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.534 -6.617 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -6.633 -5.201 -4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -7.882 -7.988 -2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.765 -7.987 -1.321 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.618 -6.493 -1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.111 -5.794 -6.340 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.671 -5.976 -5.309 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.587 -7.414 -5.821 1.00 0.00 H new ATOM 812 N ILE A 61 -5.276 -5.339 -0.119 1.00 0.00 N ATOM 813 CA ILE A 61 -5.415 -5.412 1.326 1.00 0.00 C ATOM 814 C ILE A 61 -6.883 -5.558 1.702 1.00 0.00 C ATOM 815 O ILE A 61 -7.726 -4.773 1.265 1.00 0.00 O ATOM 816 CB ILE A 61 -4.823 -4.167 2.021 1.00 0.00 C ATOM 817 CG1 ILE A 61 -3.343 -4.018 1.659 1.00 0.00 C ATOM 818 CG2 ILE A 61 -4.998 -4.259 3.531 1.00 0.00 C ATOM 819 CD1 ILE A 61 -2.734 -2.716 2.128 1.00 0.00 C ATOM 0 H ILE A 61 -5.426 -4.409 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 61 -4.858 -6.285 1.667 1.00 0.00 H new ATOM 0 HB ILE A 61 -5.360 -3.285 1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.786 -4.848 2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -3.233 -4.092 0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -4.574 -3.372 4.001 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -6.059 -4.325 3.771 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -4.486 -5.146 3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.684 -2.680 1.837 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.266 -1.881 1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -2.812 -2.648 3.213 1.00 0.00 H new ATOM 831 N ASN A 62 -7.184 -6.570 2.501 1.00 0.00 N ATOM 832 CA ASN A 62 -8.558 -6.850 2.906 1.00 0.00 C ATOM 833 C ASN A 62 -8.951 -6.035 4.137 1.00 0.00 C ATOM 834 O ASN A 62 -9.563 -6.561 5.069 1.00 0.00 O ATOM 835 CB ASN A 62 -8.733 -8.345 3.187 1.00 0.00 C ATOM 836 CG ASN A 62 -10.097 -8.860 2.768 1.00 0.00 C ATOM 837 OD1 ASN A 62 -10.578 -8.567 1.673 1.00 0.00 O ATOM 838 ND2 ASN A 62 -10.724 -9.644 3.631 1.00 0.00 N ATOM 0 H ASN A 62 -6.494 -7.215 2.885 1.00 0.00 H new ATOM 0 HA ASN A 62 -9.215 -6.561 2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.960 -8.903 2.659 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.590 -8.530 4.252 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.640 -10.029 3.398 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.292 -9.863 4.528 1.00 0.00 H new ATOM 845 N ALA A 63 -8.580 -4.752 4.124 1.00 0.00 N ATOM 846 CA ALA A 63 -8.923 -3.795 5.184 1.00 0.00 C ATOM 847 C ALA A 63 -8.216 -4.090 6.513 1.00 0.00 C ATOM 848 O ALA A 63 -7.401 -3.288 6.981 1.00 0.00 O ATOM 849 CB ALA A 63 -10.431 -3.731 5.389 1.00 0.00 C ATOM 0 H ALA A 63 -8.028 -4.343 3.371 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.565 -2.823 4.845 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -10.661 -3.016 6.179 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -10.911 -3.415 4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -10.802 -4.716 5.672 1.00 0.00 H new ATOM 855 N ALA A 64 -8.506 -5.245 7.101 1.00 0.00 N ATOM 856 CA ALA A 64 -8.028 -5.581 8.440 1.00 0.00 C ATOM 857 C ALA A 64 -6.574 -6.047 8.426 1.00 0.00 C ATOM 858 O ALA A 64 -6.230 -7.082 8.998 1.00 0.00 O ATOM 859 CB ALA A 64 -8.920 -6.650 9.057 1.00 0.00 C ATOM 0 H ALA A 64 -9.075 -5.972 6.668 1.00 0.00 H new ATOM 0 HA ALA A 64 -8.074 -4.676 9.046 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -8.557 -6.895 10.055 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -9.942 -6.277 9.124 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -8.900 -7.544 8.434 1.00 0.00 H new ATOM 865 N ASN A 65 -5.722 -5.272 7.776 1.00 0.00 N ATOM 866 CA ASN A 65 -4.303 -5.581 7.708 1.00 0.00 C ATOM 867 C ASN A 65 -3.478 -4.306 7.716 1.00 0.00 C ATOM 868 O ASN A 65 -2.270 -4.323 7.468 1.00 0.00 O ATOM 869 CB ASN A 65 -4.001 -6.385 6.454 1.00 0.00 C ATOM 870 CG ASN A 65 -3.389 -7.727 6.774 1.00 0.00 C ATOM 871 OD1 ASN A 65 -2.931 -7.970 7.891 1.00 0.00 O ATOM 872 ND2 ASN A 65 -3.360 -8.600 5.793 1.00 0.00 N ATOM 0 H ASN A 65 -5.990 -4.419 7.285 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.038 -6.174 8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.921 -6.532 5.888 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.321 -5.820 5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -2.947 -9.521 5.942 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.751 -8.357 4.883 1.00 0.00 H new ATOM 879 N CYS A 66 -4.146 -3.202 8.001 1.00 0.00 N ATOM 880 CA CYS A 66 -3.508 -1.897 8.040 1.00 0.00 C ATOM 881 C CYS A 66 -3.846 -1.189 9.346 1.00 0.00 C ATOM 882 O CYS A 66 -4.951 -1.345 9.870 1.00 0.00 O ATOM 883 CB CYS A 66 -3.959 -1.053 6.845 1.00 0.00 C ATOM 884 SG CYS A 66 -2.793 0.269 6.388 1.00 0.00 S ATOM 0 H CYS A 66 -5.144 -3.184 8.212 1.00 0.00 H new ATOM 0 HA CYS A 66 -2.428 -2.030 7.984 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -4.105 -1.708 5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -4.927 -0.607 7.073 1.00 0.00 H new ATOM 889 N VAL A 67 -2.894 -0.424 9.874 1.00 0.00 N ATOM 890 CA VAL A 67 -3.099 0.296 11.128 1.00 0.00 C ATOM 891 C VAL A 67 -3.251 1.791 10.871 1.00 0.00 C ATOM 892 O VAL A 67 -3.192 2.606 11.796 1.00 0.00 O ATOM 893 CB VAL A 67 -1.941 0.065 12.125 1.00 0.00 C ATOM 894 CG1 VAL A 67 -1.971 -1.359 12.655 1.00 0.00 C ATOM 895 CG2 VAL A 67 -0.599 0.371 11.479 1.00 0.00 C ATOM 0 H VAL A 67 -1.975 -0.287 9.454 1.00 0.00 H new ATOM 0 HA VAL A 67 -4.015 -0.096 11.571 1.00 0.00 H new ATOM 0 HB VAL A 67 -2.073 0.747 12.965 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -1.149 -1.504 13.356 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -2.918 -1.538 13.165 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -1.868 -2.058 11.825 1.00 0.00 H new ATOM 0 HG21 VAL A 67 0.200 0.201 12.201 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -0.453 -0.280 10.617 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.580 1.412 11.155 1.00 0.00 H new ATOM 905 N ALA A 68 -3.434 2.144 9.609 1.00 0.00 N ATOM 906 CA ALA A 68 -3.622 3.529 9.214 1.00 0.00 C ATOM 907 C ALA A 68 -4.750 3.615 8.203 1.00 0.00 C ATOM 908 O ALA A 68 -5.420 4.664 8.132 1.00 0.00 O ATOM 909 CB ALA A 68 -2.338 4.100 8.629 1.00 0.00 C ATOM 910 OXT ALA A 68 -4.973 2.616 7.494 1.00 0.00 O ATOM 0 H ALA A 68 -3.456 1.482 8.834 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.881 4.118 10.094 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.500 5.138 8.339 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -1.545 4.051 9.375 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -2.048 3.520 7.753 1.00 0.00 H new