USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 11 ASN : amide:sc= -0.884 K(o=-0.88,f=-0.23) USER MOD Set 1.2: A 21 SER OG : rot -170:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 20:sc= 0.0193 USER MOD Single : A 5 SER OG : rot 49:sc= 0.45 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 131:sc= -0.2 (180deg=-0.844) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.83 K(o=-5.8,f=-8.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -2.31! K(o=-2.3!,f=-1.2) USER MOD Single : A 34 MET CE :methyl -131:sc= -4.53 (180deg=-10.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 43:sc= 1.06 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.255 2.075 1.024 1.00 0.00 N ATOM 2 CA GLY A 1 -18.440 3.256 1.847 1.00 0.00 C ATOM 3 C GLY A 1 -17.903 4.511 1.188 1.00 0.00 C ATOM 4 O GLY A 1 -17.089 5.227 1.772 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.638 1.244 1.518 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.753 2.200 0.120 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.241 1.933 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.502 3.386 2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.940 3.110 2.805 1.00 0.00 H new ATOM 8 N SER A 2 -18.357 4.778 -0.032 1.00 0.00 N ATOM 9 CA SER A 2 -17.912 5.953 -0.773 1.00 0.00 C ATOM 10 C SER A 2 -18.415 7.234 -0.114 1.00 0.00 C ATOM 11 O SER A 2 -19.525 7.278 0.417 1.00 0.00 O ATOM 12 CB SER A 2 -18.403 5.885 -2.221 1.00 0.00 C ATOM 13 OG SER A 2 -18.102 7.081 -2.918 1.00 0.00 O ATOM 0 H SER A 2 -19.033 4.197 -0.529 1.00 0.00 H new ATOM 0 HA SER A 2 -16.822 5.965 -0.766 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.938 5.039 -2.727 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.479 5.713 -2.236 1.00 0.00 H new ATOM 0 HG SER A 2 -18.424 7.012 -3.841 1.00 0.00 H new ATOM 19 N SER A 3 -17.589 8.275 -0.152 1.00 0.00 N ATOM 20 CA SER A 3 -17.947 9.556 0.445 1.00 0.00 C ATOM 21 C SER A 3 -17.446 10.714 -0.413 1.00 0.00 C ATOM 22 O SER A 3 -16.790 10.507 -1.433 1.00 0.00 O ATOM 23 CB SER A 3 -17.368 9.665 1.857 1.00 0.00 C ATOM 24 OG SER A 3 -18.190 8.997 2.798 1.00 0.00 O ATOM 0 H SER A 3 -16.668 8.256 -0.590 1.00 0.00 H new ATOM 0 HA SER A 3 -19.034 9.611 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.366 9.237 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.272 10.715 2.134 1.00 0.00 H new ATOM 0 HG SER A 3 -18.763 8.352 2.333 1.00 0.00 H new ATOM 30 N GLY A 4 -17.760 11.935 0.009 1.00 0.00 N ATOM 31 CA GLY A 4 -17.334 13.108 -0.731 1.00 0.00 C ATOM 32 C GLY A 4 -15.941 13.563 -0.345 1.00 0.00 C ATOM 33 O GLY A 4 -15.722 14.741 -0.062 1.00 0.00 O ATOM 0 H GLY A 4 -18.302 12.133 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.358 12.889 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.040 13.920 -0.556 1.00 0.00 H new ATOM 37 N SER A 5 -14.997 12.628 -0.331 1.00 0.00 N ATOM 38 CA SER A 5 -13.619 12.938 0.029 1.00 0.00 C ATOM 39 C SER A 5 -12.797 13.280 -1.210 1.00 0.00 C ATOM 40 O SER A 5 -12.234 12.398 -1.858 1.00 0.00 O ATOM 41 CB SER A 5 -12.984 11.757 0.766 1.00 0.00 C ATOM 42 OG SER A 5 -13.115 10.560 0.020 1.00 0.00 O ATOM 0 H SER A 5 -15.162 11.649 -0.565 1.00 0.00 H new ATOM 0 HA SER A 5 -13.629 13.806 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.929 11.962 0.947 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.457 11.635 1.740 1.00 0.00 H new ATOM 0 HG SER A 5 -12.835 10.719 -0.906 1.00 0.00 H new ATOM 48 N SER A 6 -12.734 14.568 -1.534 1.00 0.00 N ATOM 49 CA SER A 6 -11.985 15.027 -2.698 1.00 0.00 C ATOM 50 C SER A 6 -10.590 15.495 -2.296 1.00 0.00 C ATOM 51 O SER A 6 -9.587 15.027 -2.834 1.00 0.00 O ATOM 52 CB SER A 6 -12.735 16.164 -3.397 1.00 0.00 C ATOM 53 OG SER A 6 -12.386 16.237 -4.768 1.00 0.00 O ATOM 0 H SER A 6 -13.192 15.311 -1.007 1.00 0.00 H new ATOM 0 HA SER A 6 -11.884 14.189 -3.388 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.810 16.009 -3.300 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.504 17.111 -2.909 1.00 0.00 H new ATOM 0 HG SER A 6 -12.879 16.970 -5.193 1.00 0.00 H new ATOM 59 N GLY A 7 -10.534 16.422 -1.345 1.00 0.00 N ATOM 60 CA GLY A 7 -9.258 16.938 -0.886 1.00 0.00 C ATOM 61 C GLY A 7 -9.319 18.413 -0.541 1.00 0.00 C ATOM 62 O GLY A 7 -8.869 19.258 -1.314 1.00 0.00 O ATOM 0 H GLY A 7 -11.350 16.825 -0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.937 16.376 -0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.506 16.780 -1.659 1.00 0.00 H new ATOM 66 N ALA A 8 -9.880 18.724 0.623 1.00 0.00 N ATOM 67 CA ALA A 8 -9.998 20.106 1.069 1.00 0.00 C ATOM 68 C ALA A 8 -8.625 20.739 1.269 1.00 0.00 C ATOM 69 O ALA A 8 -8.366 21.846 0.798 1.00 0.00 O ATOM 70 CB ALA A 8 -10.806 20.178 2.356 1.00 0.00 C ATOM 0 H ALA A 8 -10.260 18.037 1.274 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.518 20.668 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.886 21.216 2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.803 19.774 2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.308 19.595 3.131 1.00 0.00 H new ATOM 76 N GLY A 9 -7.747 20.028 1.970 1.00 0.00 N ATOM 77 CA GLY A 9 -6.411 20.536 2.220 1.00 0.00 C ATOM 78 C GLY A 9 -5.455 20.238 1.083 1.00 0.00 C ATOM 79 O GLY A 9 -5.145 19.078 0.810 1.00 0.00 O ATOM 0 H GLY A 9 -7.937 19.109 2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.459 21.614 2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.025 20.097 3.140 1.00 0.00 H new ATOM 83 N VAL A 10 -4.987 21.287 0.414 1.00 0.00 N ATOM 84 CA VAL A 10 -4.061 21.132 -0.701 1.00 0.00 C ATOM 85 C VAL A 10 -2.616 21.107 -0.216 1.00 0.00 C ATOM 86 O VAL A 10 -2.248 21.833 0.707 1.00 0.00 O ATOM 87 CB VAL A 10 -4.226 22.266 -1.730 1.00 0.00 C ATOM 88 CG1 VAL A 10 -3.828 23.602 -1.121 1.00 0.00 C ATOM 89 CG2 VAL A 10 -3.408 21.975 -2.979 1.00 0.00 C ATOM 0 H VAL A 10 -5.234 22.254 0.625 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.297 20.181 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.276 22.323 -2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.951 24.391 -1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.461 23.812 -0.259 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.786 23.561 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.536 22.787 -3.695 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.355 21.890 -2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.746 21.040 -3.426 1.00 0.00 H new ATOM 99 N ASN A 11 -1.800 20.267 -0.845 1.00 0.00 N ATOM 100 CA ASN A 11 -0.394 20.148 -0.478 1.00 0.00 C ATOM 101 C ASN A 11 0.489 20.080 -1.720 1.00 0.00 C ATOM 102 O ASN A 11 0.123 19.496 -2.741 1.00 0.00 O ATOM 103 CB ASN A 11 -0.175 18.904 0.386 1.00 0.00 C ATOM 104 CG ASN A 11 -1.269 18.718 1.420 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.084 19.028 2.597 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.415 18.210 0.984 1.00 0.00 N ATOM 0 H ASN A 11 -2.089 19.659 -1.611 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.117 21.034 0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.131 18.023 -0.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.788 18.980 0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.187 18.062 1.634 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.523 17.968 -0.001 1.00 0.00 H new ATOM 113 N PRO A 12 1.681 20.689 -1.633 1.00 0.00 N ATOM 114 CA PRO A 12 2.641 20.711 -2.740 1.00 0.00 C ATOM 115 C PRO A 12 3.253 19.339 -3.004 1.00 0.00 C ATOM 116 O PRO A 12 3.714 19.057 -4.111 1.00 0.00 O ATOM 117 CB PRO A 12 3.714 21.691 -2.259 1.00 0.00 C ATOM 118 CG PRO A 12 3.630 21.646 -0.773 1.00 0.00 C ATOM 119 CD PRO A 12 2.182 21.404 -0.447 1.00 0.00 C ATOM 0 HA PRO A 12 2.172 20.999 -3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.704 21.397 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.529 22.697 -2.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.259 20.852 -0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.978 22.581 -0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.068 20.809 0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.645 22.338 -0.284 1.00 0.00 H new ATOM 127 N TYR A 13 3.253 18.490 -1.983 1.00 0.00 N ATOM 128 CA TYR A 13 3.809 17.148 -2.105 1.00 0.00 C ATOM 129 C TYR A 13 2.915 16.123 -1.414 1.00 0.00 C ATOM 130 O TYR A 13 2.606 16.249 -0.229 1.00 0.00 O ATOM 131 CB TYR A 13 5.216 17.100 -1.505 1.00 0.00 C ATOM 132 CG TYR A 13 6.043 18.331 -1.803 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.754 18.444 -2.991 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.111 19.381 -0.896 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.512 19.566 -3.266 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.865 20.508 -1.163 1.00 0.00 C ATOM 137 CZ TYR A 13 7.564 20.595 -2.349 1.00 0.00 C ATOM 138 OH TYR A 13 8.316 21.715 -2.620 1.00 0.00 O ATOM 0 H TYR A 13 2.874 18.707 -1.061 1.00 0.00 H new ATOM 0 HA TYR A 13 3.864 16.900 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.137 16.978 -0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.736 16.222 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.714 17.641 -3.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.565 19.315 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.061 19.637 -4.194 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.907 21.316 -0.447 1.00 0.00 H new ATOM 0 HH TYR A 13 8.245 22.345 -1.873 1.00 0.00 H new ATOM 148 N LYS A 14 2.503 15.107 -2.164 1.00 0.00 N ATOM 149 CA LYS A 14 1.646 14.057 -1.627 1.00 0.00 C ATOM 150 C LYS A 14 2.189 12.676 -1.982 1.00 0.00 C ATOM 151 O LYS A 14 2.445 12.380 -3.149 1.00 0.00 O ATOM 152 CB LYS A 14 0.221 14.209 -2.164 1.00 0.00 C ATOM 153 CG LYS A 14 -0.820 13.465 -1.345 1.00 0.00 C ATOM 154 CD LYS A 14 -0.770 11.969 -1.605 1.00 0.00 C ATOM 155 CE LYS A 14 -2.035 11.276 -1.120 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.254 11.823 -1.778 1.00 0.00 N ATOM 0 H LYS A 14 2.749 14.988 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 14 1.632 14.155 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.038 15.268 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.189 13.848 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.655 13.657 -0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.813 13.844 -1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.641 11.788 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.097 11.540 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.963 10.207 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.122 11.393 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.836 11.039 -2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.803 12.374 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.975 12.438 -2.569 1.00 0.00 H new ATOM 170 N CYS A 15 2.361 11.835 -0.968 1.00 0.00 N ATOM 171 CA CYS A 15 2.873 10.485 -1.172 1.00 0.00 C ATOM 172 C CYS A 15 1.986 9.708 -2.141 1.00 0.00 C ATOM 173 O CYS A 15 0.770 9.636 -1.964 1.00 0.00 O ATOM 174 CB CYS A 15 2.961 9.743 0.163 1.00 0.00 C ATOM 175 SG CYS A 15 3.640 8.058 0.034 1.00 0.00 S ATOM 0 H CYS A 15 2.153 12.065 0.004 1.00 0.00 H new ATOM 0 HA CYS A 15 3.871 10.563 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.581 10.322 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.965 9.689 0.603 1.00 0.00 H new ATOM 180 N SER A 16 2.604 9.127 -3.164 1.00 0.00 N ATOM 181 CA SER A 16 1.872 8.358 -4.163 1.00 0.00 C ATOM 182 C SER A 16 1.496 6.982 -3.622 1.00 0.00 C ATOM 183 O SER A 16 0.487 6.402 -4.021 1.00 0.00 O ATOM 184 CB SER A 16 2.708 8.208 -5.436 1.00 0.00 C ATOM 185 OG SER A 16 1.880 8.105 -6.581 1.00 0.00 O ATOM 0 H SER A 16 3.610 9.174 -3.323 1.00 0.00 H new ATOM 0 HA SER A 16 0.955 8.898 -4.401 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.374 9.065 -5.541 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.338 7.322 -5.358 1.00 0.00 H new ATOM 0 HG SER A 16 2.438 8.012 -7.381 1.00 0.00 H new ATOM 191 N GLN A 17 2.316 6.468 -2.711 1.00 0.00 N ATOM 192 CA GLN A 17 2.071 5.160 -2.115 1.00 0.00 C ATOM 193 C GLN A 17 0.808 5.179 -1.261 1.00 0.00 C ATOM 194 O GLN A 17 -0.133 4.424 -1.508 1.00 0.00 O ATOM 195 CB GLN A 17 3.269 4.731 -1.266 1.00 0.00 C ATOM 196 CG GLN A 17 4.606 4.899 -1.970 1.00 0.00 C ATOM 197 CD GLN A 17 5.624 3.859 -1.545 1.00 0.00 C ATOM 198 OE1 GLN A 17 5.269 2.737 -1.185 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.899 4.228 -1.585 1.00 0.00 N ATOM 0 H GLN A 17 3.155 6.937 -2.370 1.00 0.00 H new ATOM 0 HA GLN A 17 1.931 4.441 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.278 5.313 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.146 3.686 -0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.455 4.835 -3.048 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.000 5.894 -1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.148 5.169 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.629 3.571 -1.311 1.00 0.00 H new ATOM 208 N CYS A 18 0.793 6.047 -0.255 1.00 0.00 N ATOM 209 CA CYS A 18 -0.354 6.164 0.637 1.00 0.00 C ATOM 210 C CYS A 18 -0.978 7.553 0.540 1.00 0.00 C ATOM 211 O CYS A 18 -0.570 8.371 -0.283 1.00 0.00 O ATOM 212 CB CYS A 18 0.066 5.881 2.081 1.00 0.00 C ATOM 213 SG CYS A 18 1.375 6.984 2.705 1.00 0.00 S ATOM 0 H CYS A 18 1.563 6.680 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.098 5.428 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.808 5.971 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.411 4.849 2.152 1.00 0.00 H new ATOM 218 N GLU A 19 -1.970 7.811 1.387 1.00 0.00 N ATOM 219 CA GLU A 19 -2.651 9.100 1.396 1.00 0.00 C ATOM 220 C GLU A 19 -1.895 10.109 2.256 1.00 0.00 C ATOM 221 O GLU A 19 -2.496 10.982 2.882 1.00 0.00 O ATOM 222 CB GLU A 19 -4.082 8.943 1.914 1.00 0.00 C ATOM 223 CG GLU A 19 -4.160 8.603 3.393 1.00 0.00 C ATOM 224 CD GLU A 19 -5.561 8.223 3.831 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.457 9.091 3.777 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.762 7.056 4.227 1.00 0.00 O ATOM 0 H GLU A 19 -2.320 7.144 2.075 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.682 9.472 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.628 9.869 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.582 8.161 1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.480 7.779 3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.820 9.458 3.977 1.00 0.00 H new ATOM 233 N LYS A 20 -0.573 9.981 2.283 1.00 0.00 N ATOM 234 CA LYS A 20 0.268 10.880 3.065 1.00 0.00 C ATOM 235 C LYS A 20 0.602 12.139 2.272 1.00 0.00 C ATOM 236 O LYS A 20 0.573 12.135 1.041 1.00 0.00 O ATOM 237 CB LYS A 20 1.557 10.170 3.484 1.00 0.00 C ATOM 238 CG LYS A 20 1.405 9.320 4.733 1.00 0.00 C ATOM 239 CD LYS A 20 1.677 10.126 5.992 1.00 0.00 C ATOM 240 CE LYS A 20 0.597 11.171 6.229 1.00 0.00 C ATOM 241 NZ LYS A 20 0.521 11.576 7.660 1.00 0.00 N ATOM 0 H LYS A 20 -0.060 9.263 1.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.285 11.171 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.897 9.538 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.334 10.916 3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.396 8.909 4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.092 8.475 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.731 9.456 6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.647 10.616 5.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.799 12.048 5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.368 10.775 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.227 12.289 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.303 10.744 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.433 11.978 7.956 1.00 0.00 H new ATOM 255 N SER A 21 0.922 13.215 2.984 1.00 0.00 N ATOM 256 CA SER A 21 1.260 14.482 2.347 1.00 0.00 C ATOM 257 C SER A 21 2.157 15.322 3.250 1.00 0.00 C ATOM 258 O SER A 21 2.163 15.153 4.470 1.00 0.00 O ATOM 259 CB SER A 21 -0.012 15.260 2.005 1.00 0.00 C ATOM 260 OG SER A 21 -0.402 16.097 3.080 1.00 0.00 O ATOM 0 H SER A 21 0.954 13.234 4.003 1.00 0.00 H new ATOM 0 HA SER A 21 1.803 14.265 1.427 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.156 15.863 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.817 14.563 1.772 1.00 0.00 H new ATOM 0 HG SER A 21 -1.295 16.461 2.904 1.00 0.00 H new ATOM 266 N PHE A 22 2.915 16.229 2.642 1.00 0.00 N ATOM 267 CA PHE A 22 3.818 17.096 3.391 1.00 0.00 C ATOM 268 C PHE A 22 3.937 18.463 2.722 1.00 0.00 C ATOM 269 O PHE A 22 4.029 18.561 1.499 1.00 0.00 O ATOM 270 CB PHE A 22 5.200 16.450 3.507 1.00 0.00 C ATOM 271 CG PHE A 22 5.159 15.030 3.996 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.652 14.022 3.192 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.627 14.704 5.258 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.612 12.715 3.639 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.590 13.399 5.711 1.00 0.00 C ATOM 276 CZ PHE A 22 5.083 12.403 4.900 1.00 0.00 C ATOM 0 H PHE A 22 2.922 16.383 1.634 1.00 0.00 H new ATOM 0 HA PHE A 22 3.405 17.234 4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.687 16.476 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.813 17.042 4.186 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.284 14.260 2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.026 15.479 5.896 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.213 11.938 3.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.957 13.158 6.698 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.055 11.382 5.251 1.00 0.00 H new ATOM 286 N SER A 23 3.935 19.514 3.535 1.00 0.00 N ATOM 287 CA SER A 23 4.039 20.876 3.023 1.00 0.00 C ATOM 288 C SER A 23 5.395 21.106 2.363 1.00 0.00 C ATOM 289 O SER A 23 5.598 22.100 1.667 1.00 0.00 O ATOM 290 CB SER A 23 3.832 21.886 4.154 1.00 0.00 C ATOM 291 OG SER A 23 5.001 22.012 4.945 1.00 0.00 O ATOM 0 H SER A 23 3.863 19.449 4.550 1.00 0.00 H new ATOM 0 HA SER A 23 3.261 21.016 2.273 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.566 22.857 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.998 21.570 4.780 1.00 0.00 H new ATOM 0 HG SER A 23 4.844 22.664 5.659 1.00 0.00 H new ATOM 297 N GLY A 24 6.321 20.178 2.587 1.00 0.00 N ATOM 298 CA GLY A 24 7.646 20.298 2.008 1.00 0.00 C ATOM 299 C GLY A 24 7.984 19.138 1.092 1.00 0.00 C ATOM 300 O GLY A 24 7.331 18.096 1.129 1.00 0.00 O ATOM 0 H GLY A 24 6.177 19.346 3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.712 21.231 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.385 20.354 2.807 1.00 0.00 H new ATOM 304 N LYS A 25 9.008 19.320 0.264 1.00 0.00 N ATOM 305 CA LYS A 25 9.433 18.281 -0.667 1.00 0.00 C ATOM 306 C LYS A 25 10.176 17.167 0.064 1.00 0.00 C ATOM 307 O LYS A 25 9.641 16.075 0.260 1.00 0.00 O ATOM 308 CB LYS A 25 10.329 18.878 -1.754 1.00 0.00 C ATOM 309 CG LYS A 25 11.134 17.840 -2.517 1.00 0.00 C ATOM 310 CD LYS A 25 10.261 17.057 -3.483 1.00 0.00 C ATOM 311 CE LYS A 25 10.043 17.819 -4.780 1.00 0.00 C ATOM 312 NZ LYS A 25 11.132 17.564 -5.764 1.00 0.00 N ATOM 0 H LYS A 25 9.559 20.177 0.219 1.00 0.00 H new ATOM 0 HA LYS A 25 8.543 17.857 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.710 19.435 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.014 19.592 -1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.936 18.332 -3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.605 17.154 -1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.727 16.096 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.298 16.847 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.086 17.530 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.987 18.887 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.946 18.102 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.042 17.863 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.169 16.549 -5.986 1.00 0.00 H new ATOM 326 N LEU A 26 11.410 17.449 0.465 1.00 0.00 N ATOM 327 CA LEU A 26 12.227 16.471 1.176 1.00 0.00 C ATOM 328 C LEU A 26 11.358 15.564 2.042 1.00 0.00 C ATOM 329 O LEU A 26 11.314 14.351 1.837 1.00 0.00 O ATOM 330 CB LEU A 26 13.267 17.180 2.044 1.00 0.00 C ATOM 331 CG LEU A 26 14.515 16.368 2.394 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.161 15.222 3.328 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.181 15.843 1.131 1.00 0.00 C ATOM 0 H LEU A 26 11.868 18.347 0.310 1.00 0.00 H new ATOM 0 HA LEU A 26 12.740 15.856 0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.581 18.089 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.787 17.489 2.972 1.00 0.00 H new ATOM 0 HG LEU A 26 15.220 17.023 2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.061 14.655 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.730 15.621 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.438 14.567 2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.067 15.268 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.483 15.204 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.471 16.681 0.497 1.00 0.00 H new ATOM 345 N ARG A 27 10.668 16.161 3.009 1.00 0.00 N ATOM 346 CA ARG A 27 9.800 15.407 3.905 1.00 0.00 C ATOM 347 C ARG A 27 9.170 14.221 3.182 1.00 0.00 C ATOM 348 O ARG A 27 9.146 13.104 3.701 1.00 0.00 O ATOM 349 CB ARG A 27 8.706 16.313 4.471 1.00 0.00 C ATOM 350 CG ARG A 27 9.097 17.006 5.766 1.00 0.00 C ATOM 351 CD ARG A 27 8.979 16.068 6.957 1.00 0.00 C ATOM 352 NE ARG A 27 7.643 16.098 7.547 1.00 0.00 N ATOM 353 CZ ARG A 27 7.148 17.147 8.193 1.00 0.00 C ATOM 354 NH1 ARG A 27 7.875 18.248 8.331 1.00 0.00 N ATOM 355 NH2 ARG A 27 5.924 17.098 8.702 1.00 0.00 N ATOM 0 H ARG A 27 10.694 17.164 3.192 1.00 0.00 H new ATOM 0 HA ARG A 27 10.409 15.028 4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.451 17.068 3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.808 15.720 4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.121 17.372 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.459 17.876 5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.214 15.051 6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.715 16.346 7.712 1.00 0.00 H new ATOM 0 HE ARG A 27 7.058 15.267 7.458 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.816 18.290 7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.493 19.053 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.362 16.254 8.597 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.545 17.905 9.198 1.00 0.00 H new ATOM 369 N LEU A 28 8.661 14.470 1.980 1.00 0.00 N ATOM 370 CA LEU A 28 8.029 13.423 1.185 1.00 0.00 C ATOM 371 C LEU A 28 9.028 12.323 0.842 1.00 0.00 C ATOM 372 O LEU A 28 8.897 11.186 1.298 1.00 0.00 O ATOM 373 CB LEU A 28 7.443 14.014 -0.099 1.00 0.00 C ATOM 374 CG LEU A 28 7.142 13.018 -1.220 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.794 12.351 -0.993 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.174 13.713 -2.573 1.00 0.00 C ATOM 0 H LEU A 28 8.674 15.388 1.535 1.00 0.00 H new ATOM 0 HA LEU A 28 7.225 12.987 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.520 14.536 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.138 14.762 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 28 7.912 12.247 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.597 11.646 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.807 11.819 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.011 13.109 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.958 12.989 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.425 14.505 -2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.162 14.143 -2.738 1.00 0.00 H new ATOM 388 N LEU A 29 10.027 12.668 0.037 1.00 0.00 N ATOM 389 CA LEU A 29 11.051 11.710 -0.366 1.00 0.00 C ATOM 390 C LEU A 29 11.437 10.804 0.799 1.00 0.00 C ATOM 391 O LEU A 29 11.214 9.594 0.759 1.00 0.00 O ATOM 392 CB LEU A 29 12.287 12.444 -0.887 1.00 0.00 C ATOM 393 CG LEU A 29 12.122 13.172 -2.222 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.151 12.424 -3.122 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.649 14.601 -1.994 1.00 0.00 C ATOM 0 H LEU A 29 10.150 13.604 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 29 10.641 11.091 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.597 13.170 -0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.098 11.723 -0.987 1.00 0.00 H new ATOM 0 HG LEU A 29 13.092 13.206 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.046 12.957 -4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.531 11.420 -3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.179 12.358 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.537 15.105 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.690 14.589 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.381 15.134 -1.388 1.00 0.00 H new ATOM 407 N VAL A 30 12.016 11.398 1.838 1.00 0.00 N ATOM 408 CA VAL A 30 12.431 10.646 3.016 1.00 0.00 C ATOM 409 C VAL A 30 11.326 9.704 3.483 1.00 0.00 C ATOM 410 O VAL A 30 11.594 8.585 3.922 1.00 0.00 O ATOM 411 CB VAL A 30 12.814 11.585 4.175 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.755 12.660 4.365 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.017 10.792 5.458 1.00 0.00 C ATOM 0 H VAL A 30 12.208 12.398 1.888 1.00 0.00 H new ATOM 0 HA VAL A 30 13.305 10.062 2.728 1.00 0.00 H new ATOM 0 HB VAL A 30 13.754 12.076 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.044 13.313 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.664 13.247 3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.797 12.191 4.592 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.287 11.471 6.267 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.094 10.272 5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.815 10.064 5.313 1.00 0.00 H new ATOM 423 N HIS A 31 10.083 10.165 3.386 1.00 0.00 N ATOM 424 CA HIS A 31 8.936 9.363 3.798 1.00 0.00 C ATOM 425 C HIS A 31 8.680 8.232 2.807 1.00 0.00 C ATOM 426 O HIS A 31 8.118 7.197 3.164 1.00 0.00 O ATOM 427 CB HIS A 31 7.691 10.241 3.921 1.00 0.00 C ATOM 428 CG HIS A 31 6.409 9.467 3.913 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.838 8.945 5.054 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.585 9.129 2.893 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.720 8.317 4.736 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.543 8.415 3.431 1.00 0.00 N ATOM 0 H HIS A 31 9.844 11.089 3.026 1.00 0.00 H new ATOM 0 HA HIS A 31 9.160 8.926 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.752 10.817 4.844 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.679 10.957 3.099 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.219 9.030 5.996 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.722 9.375 1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.062 7.810 5.426 1.00 0.00 H new ATOM 440 N GLN A 32 9.095 8.438 1.561 1.00 0.00 N ATOM 441 CA GLN A 32 8.909 7.436 0.519 1.00 0.00 C ATOM 442 C GLN A 32 9.917 6.301 0.668 1.00 0.00 C ATOM 443 O GLN A 32 9.691 5.190 0.188 1.00 0.00 O ATOM 444 CB GLN A 32 9.044 8.076 -0.864 1.00 0.00 C ATOM 445 CG GLN A 32 8.044 9.192 -1.119 1.00 0.00 C ATOM 446 CD GLN A 32 8.173 9.786 -2.507 1.00 0.00 C ATOM 447 OE1 GLN A 32 9.252 9.778 -3.100 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.071 10.306 -3.034 1.00 0.00 N ATOM 0 H GLN A 32 9.562 9.289 1.249 1.00 0.00 H new ATOM 0 HA GLN A 32 7.906 7.022 0.624 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.053 8.472 -0.975 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.918 7.306 -1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.033 8.806 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.186 9.978 -0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.198 10.291 -2.507 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.098 10.720 -3.966 1.00 0.00 H new ATOM 457 N ARG A 33 11.029 6.589 1.335 1.00 0.00 N ATOM 458 CA ARG A 33 12.073 5.593 1.546 1.00 0.00 C ATOM 459 C ARG A 33 11.629 4.547 2.565 1.00 0.00 C ATOM 460 O ARG A 33 12.022 3.384 2.487 1.00 0.00 O ATOM 461 CB ARG A 33 13.362 6.266 2.019 1.00 0.00 C ATOM 462 CG ARG A 33 13.471 6.381 3.531 1.00 0.00 C ATOM 463 CD ARG A 33 14.393 7.518 3.939 1.00 0.00 C ATOM 464 NE ARG A 33 15.549 7.630 3.053 1.00 0.00 N ATOM 465 CZ ARG A 33 16.554 6.762 3.043 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.546 5.723 3.866 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.571 6.932 2.207 1.00 0.00 N ATOM 0 H ARG A 33 11.231 7.504 1.739 1.00 0.00 H new ATOM 0 HA ARG A 33 12.260 5.093 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.215 5.701 1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.423 7.263 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.481 6.544 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.845 5.443 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.838 8.456 3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.734 7.359 4.962 1.00 0.00 H new ATOM 0 HE ARG A 33 15.586 8.418 2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.766 5.588 4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.320 5.058 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.581 7.730 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.342 6.265 2.200 1.00 0.00 H new ATOM 481 N MET A 34 10.808 4.971 3.520 1.00 0.00 N ATOM 482 CA MET A 34 10.310 4.071 4.554 1.00 0.00 C ATOM 483 C MET A 34 9.429 2.983 3.950 1.00 0.00 C ATOM 484 O MET A 34 9.384 1.858 4.448 1.00 0.00 O ATOM 485 CB MET A 34 9.524 4.855 5.607 1.00 0.00 C ATOM 486 CG MET A 34 10.375 5.838 6.394 1.00 0.00 C ATOM 487 SD MET A 34 11.893 5.095 7.022 1.00 0.00 S ATOM 488 CE MET A 34 13.091 6.351 6.583 1.00 0.00 C ATOM 0 H MET A 34 10.474 5.931 3.599 1.00 0.00 H new ATOM 0 HA MET A 34 11.167 3.596 5.031 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.717 5.398 5.116 1.00 0.00 H new ATOM 0 HB3 MET A 34 9.060 4.153 6.300 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.627 6.686 5.757 1.00 0.00 H new ATOM 0 HG3 MET A 34 9.794 6.228 7.229 1.00 0.00 H new ATOM 0 HE1 MET A 34 13.939 5.885 6.080 1.00 0.00 H new ATOM 0 HE2 MET A 34 12.628 7.078 5.916 1.00 0.00 H new ATOM 0 HE3 MET A 34 13.437 6.855 7.485 1.00 0.00 H new ATOM 498 N HIS A 35 8.729 3.325 2.873 1.00 0.00 N ATOM 499 CA HIS A 35 7.848 2.376 2.200 1.00 0.00 C ATOM 500 C HIS A 35 8.639 1.186 1.667 1.00 0.00 C ATOM 501 O HIS A 35 8.087 0.106 1.452 1.00 0.00 O ATOM 502 CB HIS A 35 7.103 3.063 1.055 1.00 0.00 C ATOM 503 CG HIS A 35 5.891 3.822 1.499 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.712 3.209 1.866 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.680 5.152 1.636 1.00 0.00 C ATOM 506 CE1 HIS A 35 3.827 4.129 2.207 1.00 0.00 C ATOM 507 NE2 HIS A 35 4.390 5.317 2.077 1.00 0.00 N ATOM 0 H HIS A 35 8.754 4.252 2.447 1.00 0.00 H new ATOM 0 HA HIS A 35 7.123 2.011 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.784 3.747 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.803 2.311 0.325 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.548 2.202 1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.394 5.938 1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.816 3.942 2.536 1.00 0.00 H new ATOM 515 N THR A 36 9.935 1.389 1.454 1.00 0.00 N ATOM 516 CA THR A 36 10.801 0.334 0.944 1.00 0.00 C ATOM 517 C THR A 36 10.399 -1.026 1.503 1.00 0.00 C ATOM 518 O THR A 36 10.119 -1.159 2.694 1.00 0.00 O ATOM 519 CB THR A 36 12.278 0.602 1.291 1.00 0.00 C ATOM 520 OG1 THR A 36 13.105 -0.432 0.746 1.00 0.00 O ATOM 521 CG2 THR A 36 12.475 0.675 2.797 1.00 0.00 C ATOM 0 H THR A 36 10.408 2.276 1.627 1.00 0.00 H new ATOM 0 HA THR A 36 10.685 0.327 -0.140 1.00 0.00 H new ATOM 0 HB THR A 36 12.562 1.560 0.856 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.042 -0.253 0.970 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.525 0.865 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.867 1.482 3.205 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.174 -0.270 3.250 1.00 0.00 H new ATOM 529 N ARG A 37 10.372 -2.033 0.636 1.00 0.00 N ATOM 530 CA ARG A 37 10.003 -3.383 1.044 1.00 0.00 C ATOM 531 C ARG A 37 11.169 -4.348 0.847 1.00 0.00 C ATOM 532 O ARG A 37 11.880 -4.281 -0.155 1.00 0.00 O ATOM 533 CB ARG A 37 8.789 -3.865 0.249 1.00 0.00 C ATOM 534 CG ARG A 37 7.547 -3.014 0.459 1.00 0.00 C ATOM 535 CD ARG A 37 6.921 -3.268 1.821 1.00 0.00 C ATOM 536 NE ARG A 37 5.783 -2.389 2.074 1.00 0.00 N ATOM 537 CZ ARG A 37 5.359 -2.067 3.291 1.00 0.00 C ATOM 538 NH1 ARG A 37 5.977 -2.548 4.361 1.00 0.00 N ATOM 539 NH2 ARG A 37 4.316 -1.260 3.440 1.00 0.00 N ATOM 0 H ARG A 37 10.601 -1.939 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 37 9.748 -3.359 2.104 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.039 -3.872 -0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.566 -4.894 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.808 -1.960 0.368 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.819 -3.231 -0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.597 -4.307 1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.672 -3.122 2.598 1.00 0.00 H new ATOM 0 HE ARG A 37 5.286 -2.001 1.272 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.780 -3.167 4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.649 -2.299 5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.839 -0.886 2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.991 -1.014 4.375 1.00 0.00 H new ATOM 553 N GLU A 38 11.358 -5.243 1.811 1.00 0.00 N ATOM 554 CA GLU A 38 12.438 -6.221 1.743 1.00 0.00 C ATOM 555 C GLU A 38 12.678 -6.668 0.304 1.00 0.00 C ATOM 556 O GLU A 38 13.779 -6.526 -0.227 1.00 0.00 O ATOM 557 CB GLU A 38 12.114 -7.433 2.619 1.00 0.00 C ATOM 558 CG GLU A 38 13.272 -8.406 2.764 1.00 0.00 C ATOM 559 CD GLU A 38 13.262 -9.487 1.700 1.00 0.00 C ATOM 560 OE1 GLU A 38 12.163 -9.971 1.358 1.00 0.00 O ATOM 561 OE2 GLU A 38 14.353 -9.848 1.210 1.00 0.00 O ATOM 0 H GLU A 38 10.778 -5.311 2.647 1.00 0.00 H new ATOM 0 HA GLU A 38 13.347 -5.747 2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.816 -7.086 3.608 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.259 -7.959 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.212 -7.857 2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.230 -8.871 3.749 1.00 0.00 H new ATOM 568 N LYS A 39 11.638 -7.211 -0.321 1.00 0.00 N ATOM 569 CA LYS A 39 11.733 -7.680 -1.698 1.00 0.00 C ATOM 570 C LYS A 39 10.667 -7.024 -2.570 1.00 0.00 C ATOM 571 O LYS A 39 9.621 -6.586 -2.091 1.00 0.00 O ATOM 572 CB LYS A 39 11.585 -9.202 -1.752 1.00 0.00 C ATOM 573 CG LYS A 39 12.906 -9.945 -1.651 1.00 0.00 C ATOM 574 CD LYS A 39 12.853 -11.278 -2.379 1.00 0.00 C ATOM 575 CE LYS A 39 12.133 -12.335 -1.555 1.00 0.00 C ATOM 576 NZ LYS A 39 13.048 -13.003 -0.589 1.00 0.00 N ATOM 0 H LYS A 39 10.720 -7.337 0.105 1.00 0.00 H new ATOM 0 HA LYS A 39 12.714 -7.403 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.933 -9.524 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.093 -9.478 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.703 -9.331 -2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.152 -10.112 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.345 -11.152 -3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.866 -11.614 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.307 -11.873 -1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.700 -13.082 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.520 -13.716 -0.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.822 -13.465 -1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.442 -12.295 0.063 1.00 0.00 H new ATOM 590 N PRO A 40 10.935 -6.956 -3.883 1.00 0.00 N ATOM 591 CA PRO A 40 10.010 -6.357 -4.850 1.00 0.00 C ATOM 592 C PRO A 40 8.755 -7.200 -5.050 1.00 0.00 C ATOM 593 O PRO A 40 7.892 -6.862 -5.860 1.00 0.00 O ATOM 594 CB PRO A 40 10.831 -6.304 -6.140 1.00 0.00 C ATOM 595 CG PRO A 40 11.841 -7.389 -5.992 1.00 0.00 C ATOM 596 CD PRO A 40 12.162 -7.458 -4.524 1.00 0.00 C ATOM 0 HA PRO A 40 9.648 -5.383 -4.519 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.203 -6.465 -7.016 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.309 -5.333 -6.265 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.447 -8.340 -6.351 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.735 -7.173 -6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.392 -8.476 -4.210 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.027 -6.844 -4.272 1.00 0.00 H new ATOM 604 N SER A 41 8.661 -8.298 -4.308 1.00 0.00 N ATOM 605 CA SER A 41 7.513 -9.192 -4.407 1.00 0.00 C ATOM 606 C SER A 41 6.235 -8.405 -4.683 1.00 0.00 C ATOM 607 O SER A 41 5.654 -7.806 -3.780 1.00 0.00 O ATOM 608 CB SER A 41 7.358 -10.002 -3.118 1.00 0.00 C ATOM 609 OG SER A 41 7.040 -9.162 -2.022 1.00 0.00 O ATOM 0 H SER A 41 9.366 -8.590 -3.631 1.00 0.00 H new ATOM 0 HA SER A 41 7.686 -9.875 -5.238 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.575 -10.749 -3.247 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.282 -10.541 -2.911 1.00 0.00 H new ATOM 0 HG SER A 41 6.370 -8.502 -2.299 1.00 0.00 H new ATOM 615 N GLY A 42 5.803 -8.413 -5.941 1.00 0.00 N ATOM 616 CA GLY A 42 4.597 -7.698 -6.316 1.00 0.00 C ATOM 617 C GLY A 42 4.891 -6.322 -6.880 1.00 0.00 C ATOM 618 O GLY A 42 5.436 -6.181 -7.975 1.00 0.00 O ATOM 0 H GLY A 42 6.267 -8.902 -6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.048 -8.281 -7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.951 -7.599 -5.444 1.00 0.00 H new ATOM 622 N PRO A 43 4.524 -5.277 -6.124 1.00 0.00 N ATOM 623 CA PRO A 43 4.741 -3.887 -6.537 1.00 0.00 C ATOM 624 C PRO A 43 6.216 -3.502 -6.525 1.00 0.00 C ATOM 625 O PRO A 43 6.821 -3.355 -5.464 1.00 0.00 O ATOM 626 CB PRO A 43 3.970 -3.082 -5.487 1.00 0.00 C ATOM 627 CG PRO A 43 3.932 -3.963 -4.287 1.00 0.00 C ATOM 628 CD PRO A 43 3.870 -5.372 -4.808 1.00 0.00 C ATOM 0 HA PRO A 43 4.409 -3.709 -7.560 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.468 -2.137 -5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.965 -2.841 -5.833 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.816 -3.815 -3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.065 -3.738 -3.666 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.391 -6.067 -4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.842 -5.724 -4.894 1.00 0.00 H new ATOM 636 N SER A 44 6.790 -3.341 -7.714 1.00 0.00 N ATOM 637 CA SER A 44 8.196 -2.976 -7.840 1.00 0.00 C ATOM 638 C SER A 44 8.343 -1.561 -8.390 1.00 0.00 C ATOM 639 O SER A 44 8.281 -1.344 -9.600 1.00 0.00 O ATOM 640 CB SER A 44 8.922 -3.968 -8.751 1.00 0.00 C ATOM 641 OG SER A 44 10.306 -3.673 -8.826 1.00 0.00 O ATOM 0 H SER A 44 6.303 -3.458 -8.603 1.00 0.00 H new ATOM 0 HA SER A 44 8.645 -3.009 -6.847 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.783 -4.981 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.486 -3.936 -9.749 1.00 0.00 H new ATOM 0 HG SER A 44 10.747 -4.322 -9.413 1.00 0.00 H new ATOM 647 N SER A 45 8.538 -0.601 -7.492 1.00 0.00 N ATOM 648 CA SER A 45 8.690 0.795 -7.886 1.00 0.00 C ATOM 649 C SER A 45 10.104 1.066 -8.391 1.00 0.00 C ATOM 650 O SER A 45 11.085 0.658 -7.771 1.00 0.00 O ATOM 651 CB SER A 45 8.372 1.717 -6.707 1.00 0.00 C ATOM 652 OG SER A 45 8.500 3.079 -7.076 1.00 0.00 O ATOM 0 H SER A 45 8.594 -0.764 -6.487 1.00 0.00 H new ATOM 0 HA SER A 45 7.989 0.997 -8.696 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.358 1.526 -6.355 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.044 1.497 -5.878 1.00 0.00 H new ATOM 0 HG SER A 45 8.290 3.648 -6.306 1.00 0.00 H new ATOM 658 N GLY A 46 10.199 1.759 -9.522 1.00 0.00 N ATOM 659 CA GLY A 46 11.496 2.073 -10.092 1.00 0.00 C ATOM 660 C GLY A 46 11.818 3.552 -10.021 1.00 0.00 C ATOM 661 O GLY A 46 10.896 4.362 -9.942 1.00 0.00 O ATOM 0 H GLY A 46 9.401 2.108 -10.053 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.267 1.511 -9.565 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.520 1.749 -11.132 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.584 7.161 2.125 1.00 0.00 ZN