USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 336 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 32 CYS SG : rot -70:sc= -1.73! USER MOD Set 1.2: A 41 CYS SG : rot 160:sc= -8.49! USER MOD Set 2.1: A 16 HIS : no HE2:sc= -11.7! C(o=-19!,f=-21!) USER MOD Set 2.2: A 36 TYR OH : rot -140:sc= -7.02! USER MOD Set 3.1: A 6 CYS SG : rot 170:sc= -4.77! USER MOD Set 3.2: A 14 CYS SG : rot -169:sc= -0.502! USER MOD Set 3.3: A 19 CYS SG : rot -113:sc= -2.06! USER MOD Set 3.4: A 28 ASN : amide:sc= 0 K(o=-6.8,f=-7.4) USER MOD Set 3.5: A 30 CYS SG : rot -154:sc= 0.513! USER MOD Single : A 1 VAL N :NH3+ -114:sc= 0.0191 (180deg=-0.666) USER MOD Single : A 2 SER OG : rot -68:sc= 0.737 USER MOD Single : A 4 THR OG1 : rot 133:sc= 0.838 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.155 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0933 F(o=-0.61,f=-0.093) USER MOD Single : A 13 TYR OH : rot -15:sc= 0.802 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.229 F(o=-1.2,f=-0.23) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.06 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 54:sc= 0.473 USER MOD Single : A 27 GLN : amide:sc= -4.9! C(o=-4.9!,f=-6.5!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -63:sc= 1.15 USER MOD Single : A 43 HIS : no HE2:sc= -15.4! C(o=-15!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.737 12.554 -7.155 1.00 0.00 N ATOM 2 CA VAL A 1 -8.638 12.442 -5.672 1.00 0.00 C ATOM 3 C VAL A 1 -7.419 13.217 -5.164 1.00 0.00 C ATOM 4 O VAL A 1 -6.619 13.707 -5.935 1.00 0.00 O ATOM 5 CB VAL A 1 -8.475 10.947 -5.397 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.081 10.495 -5.834 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.648 10.682 -3.899 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.593 13.089 -7.406 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.899 13.049 -7.522 1.00 0.00 H new ATOM 0 H3 VAL A 1 -8.788 11.603 -7.572 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.511 12.856 -5.167 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.229 10.392 -5.956 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.966 9.429 -5.637 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.955 10.683 -6.900 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.327 11.050 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.532 9.616 -3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.894 11.238 -3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.641 11.003 -3.585 1.00 0.00 H new ATOM 19 N SER A 2 -7.272 13.331 -3.872 1.00 0.00 N ATOM 20 CA SER A 2 -6.104 14.075 -3.318 1.00 0.00 C ATOM 21 C SER A 2 -5.181 13.118 -2.559 1.00 0.00 C ATOM 22 O SER A 2 -4.889 13.313 -1.396 1.00 0.00 O ATOM 23 CB SER A 2 -6.707 15.107 -2.365 1.00 0.00 C ATOM 24 OG SER A 2 -5.724 15.502 -1.418 1.00 0.00 O ATOM 0 H SER A 2 -7.909 12.942 -3.177 1.00 0.00 H new ATOM 0 HA SER A 2 -5.504 14.543 -4.098 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.059 15.974 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.572 14.685 -1.854 1.00 0.00 H new ATOM 0 HG SER A 2 -5.521 14.750 -0.824 1.00 0.00 H new ATOM 30 N ILE A 3 -4.718 12.086 -3.210 1.00 0.00 N ATOM 31 CA ILE A 3 -3.812 11.117 -2.526 1.00 0.00 C ATOM 32 C ILE A 3 -2.386 11.672 -2.478 1.00 0.00 C ATOM 33 O ILE A 3 -1.982 12.450 -3.319 1.00 0.00 O ATOM 34 CB ILE A 3 -3.863 9.854 -3.384 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.964 8.784 -2.763 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.369 10.177 -4.795 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.801 7.555 -2.408 1.00 0.00 C ATOM 0 H ILE A 3 -4.927 11.871 -4.185 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.115 10.924 -1.497 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.888 9.487 -3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.173 8.509 -3.461 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.478 9.176 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.405 9.276 -5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.006 10.943 -5.237 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.343 10.542 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.159 6.793 -1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.576 7.836 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.266 7.158 -3.311 1.00 0.00 H new ATOM 49 N THR A 4 -1.621 11.279 -1.496 1.00 0.00 N ATOM 50 CA THR A 4 -0.222 11.785 -1.394 1.00 0.00 C ATOM 51 C THR A 4 0.762 10.613 -1.353 1.00 0.00 C ATOM 52 O THR A 4 0.419 9.490 -1.663 1.00 0.00 O ATOM 53 CB THR A 4 -0.182 12.566 -0.079 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.497 12.977 0.265 1.00 0.00 O ATOM 55 CG2 THR A 4 0.715 13.795 -0.241 1.00 0.00 C ATOM 0 H THR A 4 -1.903 10.631 -0.761 1.00 0.00 H new ATOM 0 HA THR A 4 0.058 12.404 -2.246 1.00 0.00 H new ATOM 0 HB THR A 4 0.218 11.930 0.711 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.669 12.768 1.207 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.743 14.351 0.696 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.724 13.477 -0.505 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.318 14.434 -1.030 1.00 0.00 H new ATOM 63 N LYS A 5 1.984 10.866 -0.970 1.00 0.00 N ATOM 64 CA LYS A 5 2.990 9.765 -0.908 1.00 0.00 C ATOM 65 C LYS A 5 3.273 9.389 0.548 1.00 0.00 C ATOM 66 O LYS A 5 2.655 9.898 1.462 1.00 0.00 O ATOM 67 CB LYS A 5 4.244 10.336 -1.569 1.00 0.00 C ATOM 68 CG LYS A 5 3.897 10.845 -2.969 1.00 0.00 C ATOM 69 CD LYS A 5 4.576 9.962 -4.017 1.00 0.00 C ATOM 70 CE LYS A 5 4.931 10.806 -5.243 1.00 0.00 C ATOM 71 NZ LYS A 5 3.690 10.824 -6.069 1.00 0.00 N ATOM 0 H LYS A 5 2.330 11.786 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 5 2.643 8.860 -1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.648 11.148 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.017 9.570 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.817 10.834 -3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.223 11.879 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.476 9.511 -3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.914 9.145 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.229 11.814 -4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.766 10.372 -5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.854 11.385 -6.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.435 9.851 -6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.915 11.249 -5.521 1.00 0.00 H new ATOM 85 N CYS A 6 4.204 8.502 0.773 1.00 0.00 N ATOM 86 CA CYS A 6 4.525 8.096 2.171 1.00 0.00 C ATOM 87 C CYS A 6 5.848 8.725 2.618 1.00 0.00 C ATOM 88 O CYS A 6 6.268 9.744 2.105 1.00 0.00 O ATOM 89 CB CYS A 6 4.645 6.573 2.122 1.00 0.00 C ATOM 90 SG CYS A 6 3.074 5.861 1.573 1.00 0.00 S ATOM 0 H CYS A 6 4.756 8.041 0.050 1.00 0.00 H new ATOM 0 HA CYS A 6 3.765 8.424 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.446 6.282 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.907 6.186 3.107 1.00 0.00 H new ATOM 0 HG CYS A 6 3.233 4.593 1.333 1.00 0.00 H new ATOM 95 N SER A 7 6.506 8.126 3.572 1.00 0.00 N ATOM 96 CA SER A 7 7.799 8.686 4.056 1.00 0.00 C ATOM 97 C SER A 7 8.730 7.551 4.496 1.00 0.00 C ATOM 98 O SER A 7 8.821 6.528 3.847 1.00 0.00 O ATOM 99 CB SER A 7 7.422 9.571 5.244 1.00 0.00 C ATOM 100 OG SER A 7 8.524 10.404 5.581 1.00 0.00 O ATOM 0 H SER A 7 6.203 7.271 4.038 1.00 0.00 H new ATOM 0 HA SER A 7 8.328 9.247 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.553 10.181 4.996 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.144 8.953 6.098 1.00 0.00 H new ATOM 0 HG SER A 7 8.283 10.973 6.341 1.00 0.00 H new ATOM 106 N SER A 8 9.422 7.718 5.591 1.00 0.00 N ATOM 107 CA SER A 8 10.340 6.640 6.061 1.00 0.00 C ATOM 108 C SER A 8 9.541 5.541 6.769 1.00 0.00 C ATOM 109 O SER A 8 10.096 4.603 7.305 1.00 0.00 O ATOM 110 CB SER A 8 11.289 7.328 7.042 1.00 0.00 C ATOM 111 OG SER A 8 12.582 6.748 6.929 1.00 0.00 O ATOM 0 H SER A 8 9.392 8.551 6.179 1.00 0.00 H new ATOM 0 HA SER A 8 10.877 6.166 5.240 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.337 8.396 6.831 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.917 7.221 8.061 1.00 0.00 H new ATOM 0 HG SER A 8 13.194 7.188 7.556 1.00 0.00 H new ATOM 117 N ASP A 9 8.241 5.650 6.769 1.00 0.00 N ATOM 118 CA ASP A 9 7.404 4.611 7.435 1.00 0.00 C ATOM 119 C ASP A 9 6.702 3.755 6.379 1.00 0.00 C ATOM 120 O ASP A 9 5.738 3.070 6.659 1.00 0.00 O ATOM 121 CB ASP A 9 6.381 5.392 8.262 1.00 0.00 C ATOM 122 CG ASP A 9 6.958 5.688 9.647 1.00 0.00 C ATOM 123 OD1 ASP A 9 8.116 5.372 9.865 1.00 0.00 O ATOM 124 OD2 ASP A 9 6.232 6.225 10.467 1.00 0.00 O ATOM 0 H ASP A 9 7.721 6.414 6.337 1.00 0.00 H new ATOM 0 HA ASP A 9 7.994 3.936 8.056 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.125 6.324 7.757 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.460 4.817 8.356 1.00 0.00 H new ATOM 129 N MET A 10 7.176 3.796 5.164 1.00 0.00 N ATOM 130 CA MET A 10 6.545 3.002 4.083 1.00 0.00 C ATOM 131 C MET A 10 6.993 1.538 4.156 1.00 0.00 C ATOM 132 O MET A 10 6.294 0.644 3.724 1.00 0.00 O ATOM 133 CB MET A 10 7.052 3.661 2.801 1.00 0.00 C ATOM 134 CG MET A 10 8.505 3.248 2.543 1.00 0.00 C ATOM 135 SD MET A 10 9.079 3.997 0.998 1.00 0.00 S ATOM 136 CE MET A 10 9.089 2.486 0.003 1.00 0.00 C ATOM 0 H MET A 10 7.981 4.352 4.876 1.00 0.00 H new ATOM 0 HA MET A 10 5.457 2.990 4.147 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.426 3.367 1.958 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.983 4.745 2.887 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.138 3.567 3.371 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.581 2.162 2.484 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.419 2.719 -1.009 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.770 1.761 0.449 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.084 2.066 -0.031 1.00 0.00 H new ATOM 146 N ASN A 11 8.153 1.286 4.697 1.00 0.00 N ATOM 147 CA ASN A 11 8.638 -0.121 4.791 1.00 0.00 C ATOM 148 C ASN A 11 8.316 -0.703 6.170 1.00 0.00 C ATOM 149 O ASN A 11 9.194 -1.128 6.895 1.00 0.00 O ATOM 150 CB ASN A 11 10.151 -0.037 4.583 1.00 0.00 C ATOM 151 CG ASN A 11 10.569 -1.017 3.485 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.949 -2.161 3.377 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 11.468 -0.739 2.717 1.00 0.00 N flip ATOM 0 H ASN A 11 8.785 1.991 5.077 1.00 0.00 H new ATOM 0 HA ASN A 11 8.162 -0.769 4.055 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.435 0.978 4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.670 -0.272 5.512 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.953 0.155 2.801 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.738 -1.399 1.988 1.00 0.00 H new ATOM 160 N GLY A 12 7.065 -0.726 6.539 1.00 0.00 N ATOM 161 CA GLY A 12 6.693 -1.281 7.871 1.00 0.00 C ATOM 162 C GLY A 12 5.320 -1.954 7.786 1.00 0.00 C ATOM 163 O GLY A 12 4.711 -2.268 8.790 1.00 0.00 O ATOM 0 H GLY A 12 6.285 -0.385 5.977 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.442 -2.002 8.197 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.673 -0.484 8.615 1.00 0.00 H new ATOM 167 N TYR A 13 4.828 -2.181 6.599 1.00 0.00 N ATOM 168 CA TYR A 13 3.495 -2.835 6.460 1.00 0.00 C ATOM 169 C TYR A 13 3.369 -3.497 5.087 1.00 0.00 C ATOM 170 O TYR A 13 3.130 -4.684 4.979 1.00 0.00 O ATOM 171 CB TYR A 13 2.477 -1.700 6.607 1.00 0.00 C ATOM 172 CG TYR A 13 1.130 -2.154 6.104 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.580 -3.348 6.578 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.429 -1.379 5.172 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.672 -3.771 6.120 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.825 -1.802 4.715 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.375 -2.998 5.189 1.00 0.00 C ATOM 178 OH TYR A 13 -2.611 -3.414 4.738 1.00 0.00 O ATOM 0 H TYR A 13 5.290 -1.943 5.721 1.00 0.00 H new ATOM 0 HA TYR A 13 3.341 -3.618 7.203 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.403 -1.399 7.652 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.809 -0.826 6.046 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.122 -3.944 7.298 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.855 -0.456 4.806 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.096 -4.695 6.485 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.368 -1.205 3.997 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.743 -4.357 4.969 1.00 0.00 H new ATOM 188 N CYS A 14 3.519 -2.740 4.036 1.00 0.00 N ATOM 189 CA CYS A 14 3.398 -3.332 2.673 1.00 0.00 C ATOM 190 C CYS A 14 4.766 -3.421 1.992 1.00 0.00 C ATOM 191 O CYS A 14 5.387 -2.422 1.687 1.00 0.00 O ATOM 192 CB CYS A 14 2.485 -2.382 1.904 1.00 0.00 C ATOM 193 SG CYS A 14 3.234 -0.736 1.852 1.00 0.00 S ATOM 0 H CYS A 14 3.719 -1.740 4.061 1.00 0.00 H new ATOM 0 HA CYS A 14 3.001 -4.346 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.326 -2.753 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.507 -2.333 2.383 1.00 0.00 H new ATOM 0 HG CYS A 14 2.367 0.121 1.402 1.00 0.00 H new ATOM 198 N LEU A 15 5.229 -4.612 1.740 1.00 0.00 N ATOM 199 CA LEU A 15 6.548 -4.777 1.065 1.00 0.00 C ATOM 200 C LEU A 15 6.354 -4.821 -0.455 1.00 0.00 C ATOM 201 O LEU A 15 7.105 -4.228 -1.204 1.00 0.00 O ATOM 202 CB LEU A 15 7.095 -6.117 1.567 1.00 0.00 C ATOM 203 CG LEU A 15 7.101 -6.147 3.098 1.00 0.00 C ATOM 204 CD1 LEU A 15 8.006 -7.284 3.578 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.629 -4.816 3.641 1.00 0.00 C ATOM 0 H LEU A 15 4.750 -5.482 1.973 1.00 0.00 H new ATOM 0 HA LEU A 15 7.228 -3.954 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.484 -6.934 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.106 -6.270 1.189 1.00 0.00 H new ATOM 0 HG LEU A 15 6.085 -6.306 3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.013 -7.308 4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.631 -8.234 3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.020 -7.121 3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.631 -4.843 4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.644 -4.653 3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.988 -4.004 3.299 1.00 0.00 H new ATOM 217 N HIS A 16 5.353 -5.525 -0.916 1.00 0.00 N ATOM 218 CA HIS A 16 5.113 -5.613 -2.387 1.00 0.00 C ATOM 219 C HIS A 16 3.824 -4.869 -2.757 1.00 0.00 C ATOM 220 O HIS A 16 2.793 -5.473 -2.995 1.00 0.00 O ATOM 221 CB HIS A 16 4.967 -7.108 -2.690 1.00 0.00 C ATOM 222 CG HIS A 16 5.953 -7.894 -1.868 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.752 -8.130 -0.520 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.147 -8.494 -2.180 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.797 -8.841 -0.070 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.680 -9.092 -1.041 1.00 0.00 N ATOM 0 H HIS A 16 4.691 -6.043 -0.337 1.00 0.00 H new ATOM 0 HA HIS A 16 5.924 -5.161 -2.959 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.951 -7.436 -2.468 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.136 -7.292 -3.751 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.953 -7.819 0.033 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.603 -8.501 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.911 -9.170 0.952 1.00 0.00 H new ATOM 234 N GLY A 17 3.871 -3.566 -2.804 1.00 0.00 N ATOM 235 CA GLY A 17 2.648 -2.789 -3.157 1.00 0.00 C ATOM 236 C GLY A 17 3.009 -1.312 -3.326 1.00 0.00 C ATOM 237 O GLY A 17 4.147 -0.917 -3.167 1.00 0.00 O ATOM 0 H GLY A 17 4.702 -3.006 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.213 -3.175 -4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.895 -2.903 -2.377 1.00 0.00 H new ATOM 241 N GLN A 18 2.045 -0.492 -3.648 1.00 0.00 N ATOM 242 CA GLN A 18 2.331 0.962 -3.828 1.00 0.00 C ATOM 243 C GLN A 18 2.078 1.716 -2.520 1.00 0.00 C ATOM 244 O GLN A 18 1.220 1.356 -1.741 1.00 0.00 O ATOM 245 CB GLN A 18 1.356 1.427 -4.911 1.00 0.00 C ATOM 246 CG GLN A 18 1.656 0.693 -6.219 1.00 0.00 C ATOM 247 CD GLN A 18 0.371 0.060 -6.756 1.00 0.00 C ATOM 248 OE1 GLN A 18 -0.681 0.807 -6.944 1.00 0.00 O flip ATOM 249 NE2 GLN A 18 0.325 -1.129 -7.007 1.00 0.00 N flip ATOM 0 H GLN A 18 1.073 -0.765 -3.794 1.00 0.00 H new ATOM 0 HA GLN A 18 3.368 1.147 -4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.330 1.232 -4.599 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.445 2.503 -5.057 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.066 1.388 -6.952 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.410 -0.076 -6.052 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.148 -1.713 -6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.536 -1.542 -7.365 1.00 0.00 H new ATOM 258 N CYS A 19 2.822 2.762 -2.274 1.00 0.00 N ATOM 259 CA CYS A 19 2.622 3.537 -1.016 1.00 0.00 C ATOM 260 C CYS A 19 1.991 4.898 -1.323 1.00 0.00 C ATOM 261 O CYS A 19 2.535 5.694 -2.063 1.00 0.00 O ATOM 262 CB CYS A 19 4.022 3.712 -0.430 1.00 0.00 C ATOM 263 SG CYS A 19 4.054 3.061 1.258 1.00 0.00 S ATOM 0 H CYS A 19 3.557 3.112 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 19 1.952 3.029 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.754 3.190 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.299 4.766 -0.430 1.00 0.00 H new ATOM 0 HG CYS A 19 4.222 4.039 2.097 1.00 0.00 H new ATOM 268 N ILE A 20 0.845 5.167 -0.760 1.00 0.00 N ATOM 269 CA ILE A 20 0.167 6.472 -1.015 1.00 0.00 C ATOM 270 C ILE A 20 -0.550 6.950 0.254 1.00 0.00 C ATOM 271 O ILE A 20 -0.533 6.292 1.277 1.00 0.00 O ATOM 272 CB ILE A 20 -0.854 6.184 -2.117 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.698 4.970 -1.717 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.140 5.919 -3.446 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.974 3.665 -2.076 1.00 0.00 C ATOM 0 H ILE A 20 0.346 4.537 -0.132 1.00 0.00 H new ATOM 0 HA ILE A 20 0.873 7.251 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.503 7.050 -2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.899 4.997 -0.646 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.662 5.008 -2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.878 5.715 -4.221 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.447 6.794 -3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.520 5.058 -3.339 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.590 2.815 -1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.796 3.632 -3.151 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.021 3.621 -1.549 1.00 0.00 H new ATOM 287 N TYR A 21 -1.186 8.089 0.194 1.00 0.00 N ATOM 288 CA TYR A 21 -1.909 8.608 1.394 1.00 0.00 C ATOM 289 C TYR A 21 -3.358 8.952 1.029 1.00 0.00 C ATOM 290 O TYR A 21 -3.620 9.585 0.027 1.00 0.00 O ATOM 291 CB TYR A 21 -1.145 9.869 1.800 1.00 0.00 C ATOM 292 CG TYR A 21 -1.983 10.678 2.761 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.886 11.629 2.271 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.859 10.477 4.140 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.665 12.378 3.161 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.637 11.225 5.030 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.541 12.176 4.541 1.00 0.00 C ATOM 298 OH TYR A 21 -4.307 12.916 5.418 1.00 0.00 O ATOM 0 H TYR A 21 -1.237 8.683 -0.633 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.949 7.877 2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.197 9.599 2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.908 10.464 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.982 11.785 1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.162 9.744 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.362 13.112 2.783 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.540 11.069 6.094 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.157 13.151 4.991 1.00 0.00 H new ATOM 308 N LEU A 22 -4.300 8.538 1.835 1.00 0.00 N ATOM 309 CA LEU A 22 -5.731 8.846 1.525 1.00 0.00 C ATOM 310 C LEU A 22 -6.138 10.188 2.142 1.00 0.00 C ATOM 311 O LEU A 22 -5.861 10.463 3.293 1.00 0.00 O ATOM 312 CB LEU A 22 -6.527 7.702 2.156 1.00 0.00 C ATOM 313 CG LEU A 22 -7.120 6.807 1.063 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.355 7.480 0.461 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.084 6.565 -0.039 1.00 0.00 C ATOM 0 H LEU A 22 -4.144 8.003 2.690 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.910 8.927 0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.880 7.114 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.325 8.105 2.780 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.403 5.851 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.775 6.841 -0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.099 7.639 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.072 8.440 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.516 5.928 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.790 7.518 -0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.208 6.076 0.387 1.00 0.00 H new ATOM 327 N VAL A 23 -6.799 11.026 1.384 1.00 0.00 N ATOM 328 CA VAL A 23 -7.226 12.348 1.932 1.00 0.00 C ATOM 329 C VAL A 23 -8.619 12.242 2.560 1.00 0.00 C ATOM 330 O VAL A 23 -8.962 12.988 3.455 1.00 0.00 O ATOM 331 CB VAL A 23 -7.246 13.297 0.735 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.413 12.936 -0.186 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.415 14.732 1.236 1.00 0.00 C ATOM 0 H VAL A 23 -7.060 10.853 0.413 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.553 12.700 2.714 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.311 13.209 0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.426 13.614 -1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.295 11.911 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.351 13.025 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.430 15.415 0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.352 14.817 1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.584 14.988 1.893 1.00 0.00 H new ATOM 343 N ASP A 24 -9.421 11.314 2.112 1.00 0.00 N ATOM 344 CA ASP A 24 -10.781 11.164 2.708 1.00 0.00 C ATOM 345 C ASP A 24 -10.657 10.422 4.040 1.00 0.00 C ATOM 346 O ASP A 24 -11.550 10.433 4.862 1.00 0.00 O ATOM 347 CB ASP A 24 -11.576 10.337 1.697 1.00 0.00 C ATOM 348 CG ASP A 24 -13.063 10.388 2.055 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.366 10.404 3.238 1.00 0.00 O ATOM 350 OD2 ASP A 24 -13.872 10.412 1.143 1.00 0.00 O ATOM 0 H ASP A 24 -9.196 10.657 1.365 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.269 12.119 2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.420 10.725 0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.225 9.305 1.699 1.00 0.00 H new ATOM 355 N MET A 25 -9.532 9.798 4.254 1.00 0.00 N ATOM 356 CA MET A 25 -9.292 9.066 5.525 1.00 0.00 C ATOM 357 C MET A 25 -7.812 9.202 5.878 1.00 0.00 C ATOM 358 O MET A 25 -7.072 8.241 5.851 1.00 0.00 O ATOM 359 CB MET A 25 -9.646 7.607 5.231 1.00 0.00 C ATOM 360 CG MET A 25 -11.104 7.346 5.614 1.00 0.00 C ATOM 361 SD MET A 25 -11.196 5.887 6.682 1.00 0.00 S ATOM 362 CE MET A 25 -12.602 5.094 5.864 1.00 0.00 C ATOM 0 H MET A 25 -8.758 9.765 3.590 1.00 0.00 H new ATOM 0 HA MET A 25 -9.881 9.446 6.360 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.493 7.391 4.174 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.988 6.943 5.791 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.517 8.213 6.129 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.705 7.192 4.718 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.836 4.157 6.369 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.468 5.755 5.906 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.350 4.892 4.823 1.00 0.00 H new ATOM 372 N SER A 26 -7.387 10.406 6.173 1.00 0.00 N ATOM 373 CA SER A 26 -5.951 10.668 6.505 1.00 0.00 C ATOM 374 C SER A 26 -5.290 9.442 7.137 1.00 0.00 C ATOM 375 O SER A 26 -5.275 9.275 8.341 1.00 0.00 O ATOM 376 CB SER A 26 -5.985 11.833 7.491 1.00 0.00 C ATOM 377 OG SER A 26 -6.872 11.521 8.556 1.00 0.00 O ATOM 0 H SER A 26 -7.985 11.232 6.198 1.00 0.00 H new ATOM 0 HA SER A 26 -5.366 10.895 5.614 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.985 12.025 7.880 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.310 12.742 6.986 1.00 0.00 H new ATOM 0 HG SER A 26 -6.620 10.660 8.950 1.00 0.00 H new ATOM 383 N GLN A 27 -4.738 8.589 6.321 1.00 0.00 N ATOM 384 CA GLN A 27 -4.064 7.367 6.839 1.00 0.00 C ATOM 385 C GLN A 27 -3.099 6.826 5.780 1.00 0.00 C ATOM 386 O GLN A 27 -3.096 7.269 4.646 1.00 0.00 O ATOM 387 CB GLN A 27 -5.196 6.366 7.114 1.00 0.00 C ATOM 388 CG GLN A 27 -5.625 5.691 5.807 1.00 0.00 C ATOM 389 CD GLN A 27 -7.138 5.470 5.813 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.785 5.591 4.791 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.735 5.146 6.928 1.00 0.00 N ATOM 0 H GLN A 27 -4.725 8.688 5.306 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.479 7.559 7.738 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.862 5.614 7.829 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.046 6.879 7.564 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.342 6.311 4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.109 4.738 5.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.193 5.044 7.786 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.744 4.995 6.941 1.00 0.00 H new ATOM 400 N ASN A 28 -2.282 5.876 6.138 1.00 0.00 N ATOM 401 CA ASN A 28 -1.322 5.312 5.148 1.00 0.00 C ATOM 402 C ASN A 28 -2.022 4.290 4.251 1.00 0.00 C ATOM 403 O ASN A 28 -2.227 3.154 4.630 1.00 0.00 O ATOM 404 CB ASN A 28 -0.238 4.637 5.989 1.00 0.00 C ATOM 405 CG ASN A 28 1.077 5.405 5.842 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.481 6.119 6.738 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.766 5.290 4.740 1.00 0.00 N ATOM 0 H ASN A 28 -2.237 5.466 7.071 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.910 6.078 4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.540 4.610 7.036 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.105 3.604 5.668 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.643 5.799 4.631 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.428 4.691 3.987 1.00 0.00 H new ATOM 414 N TYR A 29 -2.379 4.682 3.060 1.00 0.00 N ATOM 415 CA TYR A 29 -3.054 3.730 2.133 1.00 0.00 C ATOM 416 C TYR A 29 -2.001 2.947 1.353 1.00 0.00 C ATOM 417 O TYR A 29 -1.088 3.516 0.797 1.00 0.00 O ATOM 418 CB TYR A 29 -3.874 4.610 1.194 1.00 0.00 C ATOM 419 CG TYR A 29 -4.681 3.741 0.259 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.045 3.034 -0.769 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.068 3.651 0.415 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.797 2.236 -1.638 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.821 2.854 -0.454 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.186 2.145 -1.481 1.00 0.00 C ATOM 425 OH TYR A 29 -6.928 1.360 -2.339 1.00 0.00 O ATOM 0 H TYR A 29 -2.233 5.620 2.688 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.679 3.005 2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.537 5.255 1.771 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.214 5.262 0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.974 3.105 -0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.558 4.197 1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.306 1.690 -2.430 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.892 2.786 -0.333 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.875 1.408 -2.090 1.00 0.00 H new ATOM 435 N CYS A 30 -2.105 1.650 1.310 1.00 0.00 N ATOM 436 CA CYS A 30 -1.087 0.858 0.566 1.00 0.00 C ATOM 437 C CYS A 30 -1.758 -0.138 -0.382 1.00 0.00 C ATOM 438 O CYS A 30 -2.448 -1.045 0.042 1.00 0.00 O ATOM 439 CB CYS A 30 -0.297 0.118 1.646 1.00 0.00 C ATOM 440 SG CYS A 30 1.008 1.199 2.283 1.00 0.00 S ATOM 0 H CYS A 30 -2.845 1.106 1.754 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.450 1.492 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.961 -0.184 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.138 -0.792 1.234 1.00 0.00 H new ATOM 0 HG CYS A 30 1.981 0.475 2.750 1.00 0.00 H new ATOM 445 N ARG A 31 -1.551 0.011 -1.663 1.00 0.00 N ATOM 446 CA ARG A 31 -2.167 -0.943 -2.630 1.00 0.00 C ATOM 447 C ARG A 31 -1.340 -2.228 -2.661 1.00 0.00 C ATOM 448 O ARG A 31 -0.136 -2.200 -2.817 1.00 0.00 O ATOM 449 CB ARG A 31 -2.126 -0.238 -3.991 1.00 0.00 C ATOM 450 CG ARG A 31 -2.267 -1.271 -5.115 1.00 0.00 C ATOM 451 CD ARG A 31 -3.523 -2.116 -4.885 1.00 0.00 C ATOM 452 NE ARG A 31 -4.656 -1.227 -5.259 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.332 -1.457 -6.351 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.684 -2.675 -6.658 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.657 -0.467 -7.137 1.00 0.00 N ATOM 0 H ARG A 31 -0.984 0.749 -2.080 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.188 -1.212 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.930 0.495 -4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.188 0.307 -4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.328 -0.767 -6.080 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.386 -1.912 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.510 -3.018 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.599 -2.437 -3.846 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.904 -0.438 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.431 -3.449 -6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.212 -2.853 -7.512 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.382 0.486 -6.897 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.185 -0.646 -7.991 1.00 0.00 H new ATOM 469 N CYS A 32 -1.972 -3.354 -2.502 1.00 0.00 N ATOM 470 CA CYS A 32 -1.214 -4.635 -2.511 1.00 0.00 C ATOM 471 C CYS A 32 -0.907 -5.054 -3.947 1.00 0.00 C ATOM 472 O CYS A 32 -1.561 -4.630 -4.879 1.00 0.00 O ATOM 473 CB CYS A 32 -2.141 -5.660 -1.846 1.00 0.00 C ATOM 474 SG CYS A 32 -2.940 -4.929 -0.392 1.00 0.00 S ATOM 0 H CYS A 32 -2.979 -3.444 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.261 -4.549 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.897 -5.993 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.570 -6.541 -1.552 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.058 -4.755 0.547 1.00 0.00 H new ATOM 479 N GLU A 33 0.076 -5.889 -4.135 1.00 0.00 N ATOM 480 CA GLU A 33 0.404 -6.335 -5.515 1.00 0.00 C ATOM 481 C GLU A 33 -0.596 -7.405 -5.947 1.00 0.00 C ATOM 482 O GLU A 33 -0.579 -8.522 -5.467 1.00 0.00 O ATOM 483 CB GLU A 33 1.816 -6.910 -5.428 1.00 0.00 C ATOM 484 CG GLU A 33 2.089 -7.784 -6.653 1.00 0.00 C ATOM 485 CD GLU A 33 3.556 -8.218 -6.654 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.116 -8.347 -5.578 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.094 -8.416 -7.731 1.00 0.00 O ATOM 0 H GLU A 33 0.663 -6.279 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 33 0.353 -5.527 -6.245 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.546 -6.102 -5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.925 -7.499 -4.517 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.440 -8.659 -6.640 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.862 -7.232 -7.565 1.00 0.00 H new ATOM 494 N VAL A 34 -1.476 -7.058 -6.837 1.00 0.00 N ATOM 495 CA VAL A 34 -2.503 -8.033 -7.302 1.00 0.00 C ATOM 496 C VAL A 34 -1.878 -9.419 -7.491 1.00 0.00 C ATOM 497 O VAL A 34 -1.214 -9.683 -8.473 1.00 0.00 O ATOM 498 CB VAL A 34 -3.006 -7.480 -8.637 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.160 -8.346 -9.141 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.504 -6.045 -8.447 1.00 0.00 C ATOM 0 H VAL A 34 -1.531 -6.135 -7.268 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.312 -8.150 -6.581 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.191 -7.490 -9.360 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.520 -7.954 -10.092 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.813 -9.370 -9.278 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.971 -8.332 -8.412 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.861 -5.655 -9.400 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.318 -6.035 -7.723 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.687 -5.422 -8.083 1.00 0.00 H new ATOM 510 N GLY A 35 -2.088 -10.304 -6.553 1.00 0.00 N ATOM 511 CA GLY A 35 -1.509 -11.672 -6.678 1.00 0.00 C ATOM 512 C GLY A 35 -1.012 -12.150 -5.311 1.00 0.00 C ATOM 513 O GLY A 35 -0.636 -13.291 -5.143 1.00 0.00 O ATOM 0 H GLY A 35 -2.634 -10.139 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.260 -12.361 -7.064 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.686 -11.665 -7.393 1.00 0.00 H new ATOM 517 N TYR A 36 -1.001 -11.287 -4.332 1.00 0.00 N ATOM 518 CA TYR A 36 -0.522 -11.697 -2.978 1.00 0.00 C ATOM 519 C TYR A 36 -1.655 -12.348 -2.184 1.00 0.00 C ATOM 520 O TYR A 36 -2.790 -12.368 -2.616 1.00 0.00 O ATOM 521 CB TYR A 36 -0.075 -10.399 -2.315 1.00 0.00 C ATOM 522 CG TYR A 36 1.422 -10.418 -2.158 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.242 -9.920 -3.177 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.990 -10.936 -0.992 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.634 -9.942 -3.028 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.379 -10.956 -0.842 1.00 0.00 C ATOM 527 CZ TYR A 36 4.203 -10.460 -1.859 1.00 0.00 C ATOM 528 OH TYR A 36 5.575 -10.481 -1.708 1.00 0.00 O ATOM 0 H TYR A 36 -1.303 -10.316 -4.410 1.00 0.00 H new ATOM 0 HA TYR A 36 0.283 -12.430 -3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.379 -9.544 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.554 -10.289 -1.342 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.801 -9.519 -4.078 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.356 -11.321 -0.207 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.268 -9.560 -3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.818 -11.355 0.061 1.00 0.00 H new ATOM 0 HH TYR A 36 5.844 -11.321 -1.281 1.00 0.00 H new ATOM 538 N THR A 37 -1.364 -12.890 -1.027 1.00 0.00 N ATOM 539 CA THR A 37 -2.456 -13.539 -0.238 1.00 0.00 C ATOM 540 C THR A 37 -2.501 -12.997 1.192 1.00 0.00 C ATOM 541 O THR A 37 -2.742 -13.728 2.131 1.00 0.00 O ATOM 542 CB THR A 37 -2.106 -15.024 -0.225 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.012 -15.717 0.623 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.680 -15.199 0.295 1.00 0.00 C ATOM 0 H THR A 37 -0.437 -12.912 -0.602 1.00 0.00 H new ATOM 0 HA THR A 37 -3.435 -13.344 -0.675 1.00 0.00 H new ATOM 0 HB THR A 37 -2.178 -15.428 -1.235 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.914 -15.391 1.542 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.424 -16.259 0.307 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.013 -14.666 -0.356 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.610 -14.798 1.306 1.00 0.00 H new ATOM 552 N GLY A 38 -2.277 -11.727 1.372 1.00 0.00 N ATOM 553 CA GLY A 38 -2.314 -11.166 2.751 1.00 0.00 C ATOM 554 C GLY A 38 -2.733 -9.698 2.706 1.00 0.00 C ATOM 555 O GLY A 38 -2.547 -9.015 1.719 1.00 0.00 O ATOM 0 H GLY A 38 -2.071 -11.057 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.013 -11.734 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.333 -11.259 3.217 1.00 0.00 H new ATOM 559 N VAL A 39 -3.287 -9.204 3.780 1.00 0.00 N ATOM 560 CA VAL A 39 -3.708 -7.775 3.815 1.00 0.00 C ATOM 561 C VAL A 39 -2.511 -6.889 4.172 1.00 0.00 C ATOM 562 O VAL A 39 -2.657 -5.723 4.475 1.00 0.00 O ATOM 563 CB VAL A 39 -4.776 -7.705 4.907 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.187 -6.248 5.128 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.996 -8.519 4.475 1.00 0.00 C ATOM 0 H VAL A 39 -3.466 -9.730 4.636 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.088 -7.427 2.855 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.375 -8.112 5.835 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.948 -6.199 5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.317 -5.667 5.434 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.589 -5.839 4.201 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.759 -8.471 5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.396 -8.110 3.547 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.704 -9.557 4.318 1.00 0.00 H new ATOM 575 N ARG A 40 -1.328 -7.438 4.131 1.00 0.00 N ATOM 576 CA ARG A 40 -0.118 -6.638 4.457 1.00 0.00 C ATOM 577 C ARG A 40 0.853 -6.685 3.282 1.00 0.00 C ATOM 578 O ARG A 40 1.863 -6.011 3.272 1.00 0.00 O ATOM 579 CB ARG A 40 0.528 -7.308 5.674 1.00 0.00 C ATOM 580 CG ARG A 40 -0.544 -7.816 6.642 1.00 0.00 C ATOM 581 CD ARG A 40 -1.130 -9.152 6.161 1.00 0.00 C ATOM 582 NE ARG A 40 -0.015 -9.887 5.486 1.00 0.00 N ATOM 583 CZ ARG A 40 0.593 -10.858 6.109 1.00 0.00 C ATOM 584 NH1 ARG A 40 0.050 -12.044 6.155 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.743 -10.643 6.686 1.00 0.00 N ATOM 0 H ARG A 40 -1.149 -8.411 3.884 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.371 -5.597 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.155 -8.138 5.349 1.00 0.00 H new ATOM 0 HB3 ARG A 40 1.179 -6.598 6.184 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.113 -7.940 7.635 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.340 -7.076 6.730 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.522 -9.728 6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.958 -8.987 5.472 1.00 0.00 H new ATOM 0 HE ARG A 40 0.269 -9.629 4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.849 -12.211 5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.525 -12.804 6.642 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.166 -9.716 6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.219 -11.402 7.173 1.00 0.00 H new ATOM 599 N CYS A 41 0.570 -7.498 2.301 1.00 0.00 N ATOM 600 CA CYS A 41 1.498 -7.600 1.147 1.00 0.00 C ATOM 601 C CYS A 41 2.868 -8.033 1.662 1.00 0.00 C ATOM 602 O CYS A 41 3.826 -7.289 1.617 1.00 0.00 O ATOM 603 CB CYS A 41 1.554 -6.194 0.559 1.00 0.00 C ATOM 604 SG CYS A 41 -0.127 -5.569 0.334 1.00 0.00 S ATOM 0 H CYS A 41 -0.258 -8.091 2.251 1.00 0.00 H new ATOM 0 HA CYS A 41 1.181 -8.326 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.114 -5.533 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.079 -6.208 -0.396 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.100 -4.272 0.248 1.00 0.00 H new ATOM 609 N GLU A 42 2.955 -9.227 2.178 1.00 0.00 N ATOM 610 CA GLU A 42 4.253 -9.714 2.725 1.00 0.00 C ATOM 611 C GLU A 42 4.532 -11.149 2.271 1.00 0.00 C ATOM 612 O GLU A 42 5.670 -11.538 2.101 1.00 0.00 O ATOM 613 CB GLU A 42 4.086 -9.660 4.241 1.00 0.00 C ATOM 614 CG GLU A 42 5.445 -9.867 4.910 1.00 0.00 C ATOM 615 CD GLU A 42 5.252 -10.060 6.415 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.415 -9.374 6.978 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.945 -10.891 6.979 1.00 0.00 O ATOM 0 H GLU A 42 2.182 -9.889 2.245 1.00 0.00 H new ATOM 0 HA GLU A 42 5.091 -9.110 2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.665 -8.699 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.386 -10.429 4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.943 -10.737 4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.088 -9.007 4.723 1.00 0.00 H new ATOM 624 N HIS A 43 3.514 -11.946 2.064 1.00 0.00 N ATOM 625 CA HIS A 43 3.771 -13.343 1.614 1.00 0.00 C ATOM 626 C HIS A 43 3.109 -13.624 0.257 1.00 0.00 C ATOM 627 O HIS A 43 1.908 -13.466 0.069 1.00 0.00 O ATOM 628 CB HIS A 43 3.222 -14.258 2.715 1.00 0.00 C ATOM 629 CG HIS A 43 1.781 -13.945 3.014 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.777 -14.879 2.828 1.00 0.00 N ATOM 631 CD2 HIS A 43 1.165 -12.830 3.528 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.378 -14.319 3.226 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.199 -13.069 3.661 1.00 0.00 N ATOM 0 H HIS A 43 2.533 -11.694 2.185 1.00 0.00 H new ATOM 0 HA HIS A 43 4.836 -13.518 1.463 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.314 -15.299 2.406 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.818 -14.140 3.620 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.893 -15.822 2.456 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.664 -11.908 3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.335 -14.819 3.198 1.00 0.00 H new ATOM 641 N PHE A 44 3.912 -14.043 -0.688 1.00 0.00 N ATOM 642 CA PHE A 44 3.406 -14.357 -2.054 1.00 0.00 C ATOM 643 C PHE A 44 2.918 -15.807 -2.094 1.00 0.00 C ATOM 644 O PHE A 44 3.698 -16.738 -2.120 1.00 0.00 O ATOM 645 CB PHE A 44 4.631 -14.161 -2.953 1.00 0.00 C ATOM 646 CG PHE A 44 4.242 -14.249 -4.412 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.348 -13.323 -4.962 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.788 -15.254 -5.220 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.002 -13.399 -6.316 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.441 -15.332 -6.574 1.00 0.00 C ATOM 651 CZ PHE A 44 3.549 -14.404 -7.122 1.00 0.00 C ATOM 0 H PHE A 44 4.915 -14.182 -0.566 1.00 0.00 H new ATOM 0 HA PHE A 44 2.567 -13.734 -2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.086 -13.191 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.381 -14.919 -2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.924 -12.548 -4.340 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.478 -15.970 -4.798 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.313 -12.682 -6.739 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.862 -16.109 -7.195 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.282 -14.463 -8.167 1.00 0.00 H new ATOM 661 N PHE A 45 1.630 -16.001 -2.081 1.00 0.00 N ATOM 662 CA PHE A 45 1.074 -17.385 -2.100 1.00 0.00 C ATOM 663 C PHE A 45 1.276 -18.017 -3.483 1.00 0.00 C ATOM 664 O PHE A 45 0.942 -19.164 -3.708 1.00 0.00 O ATOM 665 CB PHE A 45 -0.411 -17.191 -1.762 1.00 0.00 C ATOM 666 CG PHE A 45 -1.287 -18.129 -2.560 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.298 -19.499 -2.276 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.095 -17.621 -3.582 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.115 -20.362 -3.018 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.911 -18.480 -4.324 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.922 -19.851 -4.042 1.00 0.00 C ATOM 0 H PHE A 45 0.933 -15.257 -2.058 1.00 0.00 H new ATOM 0 HA PHE A 45 1.561 -18.061 -1.397 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.568 -17.362 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.700 -16.160 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.677 -19.891 -1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.089 -16.563 -3.799 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.122 -21.420 -2.801 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.533 -18.086 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.553 -20.515 -4.614 1.00 0.00 H new ATOM 681 N LEU A 46 1.813 -17.274 -4.411 1.00 0.00 N ATOM 682 CA LEU A 46 2.028 -17.827 -5.778 1.00 0.00 C ATOM 683 C LEU A 46 3.525 -17.935 -6.079 1.00 0.00 C ATOM 684 O LEU A 46 4.306 -17.813 -5.149 1.00 0.00 O ATOM 685 CB LEU A 46 1.356 -16.821 -6.718 1.00 0.00 C ATOM 686 CG LEU A 46 -0.137 -16.720 -6.388 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.709 -18.116 -6.126 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.317 -15.842 -5.148 1.00 0.00 C ATOM 689 OXT LEU A 46 3.865 -18.140 -7.233 1.00 0.00 O ATOM 0 H LEU A 46 2.112 -16.308 -4.282 1.00 0.00 H new ATOM 0 HA LEU A 46 1.614 -18.829 -5.890 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.827 -15.843 -6.616 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.489 -17.133 -7.754 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.668 -16.276 -7.230 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.771 -18.036 -5.892 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.579 -18.735 -7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.186 -18.572 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.377 -15.766 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.215 -16.287 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.083 -14.847 -5.345 1.00 0.00 H new TER 701 LEU A 46