USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 193 hydrogens (16 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 4 HYP H : A 4 HYP N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ASN C :(H bumps) USER MOD Set 1.1: A 20 ASN :FLIP amide:sc= -0.685 F(o=-7.4!,f=-1.9) USER MOD Set 1.2: A 22 TYR OH : rot 180:sc= 0.0133 USER MOD Set 1.3: A 23 THR OG1 : rot 118:sc= -1.25 USER MOD Set 2.1: A 11 THR OG1 : rot -140:sc= 0.289 USER MOD Set 2.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 3 SER OG : rot 180:sc= 1.01 USER MOD Set 3.2: A 6 SER OG : rot -9:sc= -0.119 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.218 (180deg=0.0304) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 60:sc= 0.533 USER MOD Single : A 9 SER OG : rot 180:sc= -0.492 USER MOD Single : A 10 LYS NZ :NH3+ 143:sc= -2.61! (180deg=-5.38!) USER MOD Single : A 12 SER OG : rot 85:sc= 0.637 USER MOD Single : A 14 ASN : amide:sc= -1.17 K(o=-1.2,f=-7.1!) USER MOD Single : A 18 SER OG : rot 98:sc= 0.858 USER MOD Single : A 21 HYP OD1 : rot 56:sc= 0.856 USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.0361 (180deg=-0.484) USER MOD Single : A 27 TYR OH : rot 45:sc= 0.0193 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.378 7.035 4.263 1.00 0.00 N ATOM 2 CA CYS A 1 15.316 5.911 3.992 1.00 0.00 C ATOM 3 C CYS A 1 16.037 6.200 2.663 1.00 0.00 C ATOM 4 O CYS A 1 16.391 7.336 2.410 1.00 0.00 O ATOM 5 CB CYS A 1 14.502 4.606 3.926 1.00 0.00 C ATOM 6 SG CYS A 1 13.543 4.193 5.404 1.00 0.00 S ATOM 0 H1 CYS A 1 13.483 6.658 4.635 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.800 7.678 4.963 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.195 7.555 3.381 1.00 0.00 H new ATOM 0 HA CYS A 1 16.065 5.808 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 1 13.818 4.670 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.187 3.784 3.720 1.00 0.00 H new ATOM 13 N LYS A 2 16.236 5.185 1.857 1.00 0.00 N ATOM 14 CA LYS A 2 16.930 5.368 0.541 1.00 0.00 C ATOM 15 C LYS A 2 15.817 5.230 -0.524 1.00 0.00 C ATOM 16 O LYS A 2 14.760 5.809 -0.360 1.00 0.00 O ATOM 17 CB LYS A 2 18.013 4.260 0.458 1.00 0.00 C ATOM 18 CG LYS A 2 19.028 4.442 -0.718 1.00 0.00 C ATOM 19 CD LYS A 2 19.860 5.734 -0.568 1.00 0.00 C ATOM 20 CE LYS A 2 20.842 5.817 -1.755 1.00 0.00 C ATOM 21 NZ LYS A 2 21.672 7.048 -1.649 1.00 0.00 N ATOM 0 H LYS A 2 15.945 4.228 2.056 1.00 0.00 H new ATOM 0 HA LYS A 2 17.431 6.326 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 2 18.564 4.235 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 2 17.520 3.293 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.697 3.582 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.487 4.467 -1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.207 6.607 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 2 20.405 5.728 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 2 21.484 4.936 -1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 2 20.289 5.822 -2.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.330 7.094 -2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.055 7.885 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.213 7.027 -0.761 1.00 0.00 H new ATOM 35 N SER A 3 16.064 4.484 -1.573 1.00 0.00 N ATOM 36 CA SER A 3 15.051 4.287 -2.656 1.00 0.00 C ATOM 37 C SER A 3 14.279 2.977 -2.394 1.00 0.00 C ATOM 38 O SER A 3 14.730 2.156 -1.618 1.00 0.00 O ATOM 39 CB SER A 3 15.784 4.219 -4.016 1.00 0.00 C ATOM 40 OG SER A 3 16.663 3.107 -3.920 1.00 0.00 O ATOM 0 H SER A 3 16.945 3.993 -1.727 1.00 0.00 H new ATOM 0 HA SER A 3 14.343 5.115 -2.672 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.078 4.091 -4.836 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.335 5.139 -4.211 1.00 0.00 H new ATOM 0 HG SER A 3 17.160 3.009 -4.759 1.00 0.00 H new HETATM 46 N HYP A 4 13.145 2.811 -3.038 1.00 0.00 N HETATM 47 CA HYP A 4 12.470 1.501 -3.136 1.00 0.00 C HETATM 48 C HYP A 4 13.143 0.585 -4.175 1.00 0.00 C HETATM 49 O HYP A 4 12.479 -0.046 -4.976 1.00 0.00 O HETATM 50 CB HYP A 4 11.025 1.880 -3.456 1.00 0.00 C HETATM 51 CG HYP A 4 11.167 3.113 -4.287 1.00 0.00 C HETATM 52 CD HYP A 4 12.367 3.855 -3.740 1.00 0.00 C HETATM 53 OD1 HYP A 4 9.993 3.908 -4.194 1.00 0.00 O HETATM 0 HD23 HYP A 4 12.067 4.653 -3.061 1.00 0.00 H new HETATM 0 HD22 HYP A 4 12.948 4.317 -4.538 1.00 0.00 H new HETATM 0 HG HYP A 4 11.305 2.872 -5.341 1.00 0.00 H new HETATM 0 HD1 HYP A 4 10.099 4.714 -4.742 1.00 0.00 H new HETATM 0 HB3 HYP A 4 10.512 1.086 -3.999 1.00 0.00 H new HETATM 0 HB2 HYP A 4 10.449 2.070 -2.550 1.00 0.00 H new HETATM 0 HA HYP A 4 12.528 0.901 -2.228 1.00 0.00 H new ATOM 61 N GLY A 5 14.449 0.560 -4.104 1.00 0.00 N ATOM 62 CA GLY A 5 15.272 -0.267 -5.024 1.00 0.00 C ATOM 63 C GLY A 5 16.742 -0.167 -4.621 1.00 0.00 C ATOM 64 O GLY A 5 17.612 -0.456 -5.420 1.00 0.00 O ATOM 0 H GLY A 5 14.990 1.096 -3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 5 14.944 -1.306 -4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 5 15.141 0.073 -6.051 1.00 0.00 H new ATOM 68 N SER A 6 16.984 0.241 -3.395 1.00 0.00 N ATOM 69 CA SER A 6 18.390 0.367 -2.908 1.00 0.00 C ATOM 70 C SER A 6 19.017 -1.011 -2.881 1.00 0.00 C ATOM 71 O SER A 6 18.353 -1.968 -2.533 1.00 0.00 O ATOM 72 CB SER A 6 18.425 0.912 -1.510 1.00 0.00 C ATOM 73 OG SER A 6 17.708 2.127 -1.623 1.00 0.00 O ATOM 0 H SER A 6 16.267 0.491 -2.714 1.00 0.00 H new ATOM 0 HA SER A 6 18.929 1.041 -3.574 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.956 0.231 -0.800 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.446 1.077 -1.167 1.00 0.00 H new ATOM 0 HG SER A 6 17.533 2.317 -2.568 1.00 0.00 H new ATOM 79 N SER A 7 20.271 -1.049 -3.242 1.00 0.00 N ATOM 80 CA SER A 7 21.026 -2.330 -3.276 1.00 0.00 C ATOM 81 C SER A 7 21.029 -3.140 -1.958 1.00 0.00 C ATOM 82 O SER A 7 21.952 -3.055 -1.170 1.00 0.00 O ATOM 83 CB SER A 7 22.478 -2.002 -3.721 1.00 0.00 C ATOM 84 OG SER A 7 22.964 -1.075 -2.759 1.00 0.00 O ATOM 0 H SER A 7 20.812 -0.230 -3.519 1.00 0.00 H new ATOM 0 HA SER A 7 20.513 -2.986 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 7 23.094 -2.901 -3.747 1.00 0.00 H new ATOM 0 HB3 SER A 7 22.495 -1.574 -4.723 1.00 0.00 H new ATOM 0 HG SER A 7 22.938 -1.484 -1.869 1.00 0.00 H new ATOM 90 N CYS A 8 19.979 -3.904 -1.765 1.00 0.00 N ATOM 91 CA CYS A 8 19.847 -4.752 -0.540 1.00 0.00 C ATOM 92 C CYS A 8 19.170 -6.075 -0.915 1.00 0.00 C ATOM 93 O CYS A 8 18.164 -6.099 -1.599 1.00 0.00 O ATOM 94 CB CYS A 8 19.009 -4.016 0.517 1.00 0.00 C ATOM 95 SG CYS A 8 18.701 -4.946 2.037 1.00 0.00 S ATOM 0 H CYS A 8 19.197 -3.976 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 8 20.835 -4.953 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.514 -3.085 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.050 -3.746 0.074 1.00 0.00 H new ATOM 100 N SER A 9 19.769 -7.136 -0.436 1.00 0.00 N ATOM 101 CA SER A 9 19.258 -8.511 -0.703 1.00 0.00 C ATOM 102 C SER A 9 18.075 -8.911 0.198 1.00 0.00 C ATOM 103 O SER A 9 16.958 -8.986 -0.275 1.00 0.00 O ATOM 104 CB SER A 9 20.456 -9.474 -0.526 1.00 0.00 C ATOM 105 OG SER A 9 19.951 -10.769 -0.815 1.00 0.00 O ATOM 0 H SER A 9 20.609 -7.104 0.141 1.00 0.00 H new ATOM 0 HA SER A 9 18.856 -8.557 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.272 -9.212 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.852 -9.425 0.488 1.00 0.00 H new ATOM 0 HG SER A 9 20.670 -11.429 -0.721 1.00 0.00 H new ATOM 111 N LYS A 10 18.353 -9.150 1.458 1.00 0.00 N ATOM 112 CA LYS A 10 17.287 -9.554 2.435 1.00 0.00 C ATOM 113 C LYS A 10 17.120 -8.562 3.597 1.00 0.00 C ATOM 114 O LYS A 10 16.004 -8.211 3.934 1.00 0.00 O ATOM 115 CB LYS A 10 17.657 -10.952 2.969 1.00 0.00 C ATOM 116 CG LYS A 10 16.612 -11.436 4.010 1.00 0.00 C ATOM 117 CD LYS A 10 16.961 -12.825 4.626 1.00 0.00 C ATOM 118 CE LYS A 10 16.951 -13.987 3.601 1.00 0.00 C ATOM 119 NZ LYS A 10 18.010 -13.835 2.562 1.00 0.00 N ATOM 0 H LYS A 10 19.289 -9.081 1.858 1.00 0.00 H new ATOM 0 HA LYS A 10 16.327 -9.563 1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.709 -11.660 2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.646 -10.922 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.536 -10.699 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.633 -11.492 3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.947 -12.769 5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.249 -13.048 5.421 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.093 -14.932 4.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.975 -14.034 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.399 -14.770 2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.600 -13.403 1.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.770 -13.227 2.928 1.00 0.00 H new ATOM 133 N THR A 11 18.213 -8.145 4.187 1.00 0.00 N ATOM 134 CA THR A 11 18.114 -7.177 5.324 1.00 0.00 C ATOM 135 C THR A 11 19.336 -6.254 5.467 1.00 0.00 C ATOM 136 O THR A 11 20.465 -6.696 5.566 1.00 0.00 O ATOM 137 CB THR A 11 17.863 -8.014 6.628 1.00 0.00 C ATOM 138 OG1 THR A 11 17.845 -7.076 7.696 1.00 0.00 O ATOM 139 CG2 THR A 11 18.978 -9.025 6.960 1.00 0.00 C ATOM 0 H THR A 11 19.160 -8.429 3.935 1.00 0.00 H new ATOM 0 HA THR A 11 17.288 -6.493 5.131 1.00 0.00 H new ATOM 0 HB THR A 11 16.943 -8.581 6.484 1.00 0.00 H new ATOM 0 HG1 THR A 11 18.310 -7.454 8.471 1.00 0.00 H new ATOM 0 HG21 THR A 11 18.724 -9.560 7.875 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.080 -9.737 6.141 1.00 0.00 H new ATOM 0 HG23 THR A 11 19.920 -8.495 7.099 1.00 0.00 H new ATOM 147 N SER A 12 19.018 -4.983 5.465 1.00 0.00 N ATOM 148 CA SER A 12 20.026 -3.882 5.597 1.00 0.00 C ATOM 149 C SER A 12 19.456 -2.796 6.525 1.00 0.00 C ATOM 150 O SER A 12 20.152 -1.876 6.908 1.00 0.00 O ATOM 151 CB SER A 12 20.324 -3.280 4.218 1.00 0.00 C ATOM 152 OG SER A 12 20.924 -4.353 3.506 1.00 0.00 O ATOM 0 H SER A 12 18.058 -4.649 5.373 1.00 0.00 H new ATOM 0 HA SER A 12 20.951 -4.279 6.015 1.00 0.00 H new ATOM 0 HB2 SER A 12 19.415 -2.933 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.994 -2.423 4.291 1.00 0.00 H new ATOM 0 HG SER A 12 20.225 -4.915 3.111 1.00 0.00 H new ATOM 158 N TYR A 13 18.192 -2.953 6.847 1.00 0.00 N ATOM 159 CA TYR A 13 17.438 -2.017 7.745 1.00 0.00 C ATOM 160 C TYR A 13 17.350 -0.569 7.228 1.00 0.00 C ATOM 161 O TYR A 13 16.853 0.294 7.927 1.00 0.00 O ATOM 162 CB TYR A 13 18.117 -2.029 9.141 1.00 0.00 C ATOM 163 CG TYR A 13 18.222 -3.484 9.631 1.00 0.00 C ATOM 164 CD1 TYR A 13 17.141 -4.130 10.196 1.00 0.00 C ATOM 165 CD2 TYR A 13 19.417 -4.169 9.499 1.00 0.00 C ATOM 166 CE1 TYR A 13 17.254 -5.437 10.623 1.00 0.00 C ATOM 167 CE2 TYR A 13 19.529 -5.473 9.925 1.00 0.00 C ATOM 168 CZ TYR A 13 18.448 -6.117 10.489 1.00 0.00 C ATOM 169 OH TYR A 13 18.560 -7.426 10.912 1.00 0.00 O ATOM 0 H TYR A 13 17.627 -3.731 6.506 1.00 0.00 H new ATOM 0 HA TYR A 13 16.410 -2.376 7.786 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.108 -1.578 9.082 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.538 -1.434 9.847 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.201 -3.609 10.304 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.270 -3.676 9.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 16.402 -5.932 11.065 1.00 0.00 H new ATOM 0 HE2 TYR A 13 20.469 -5.995 9.817 1.00 0.00 H new ATOM 0 HH TYR A 13 19.469 -7.749 10.740 1.00 0.00 H new ATOM 179 N ASN A 14 17.825 -0.336 6.029 1.00 0.00 N ATOM 180 CA ASN A 14 17.777 1.044 5.458 1.00 0.00 C ATOM 181 C ASN A 14 16.395 1.345 4.851 1.00 0.00 C ATOM 182 O ASN A 14 15.606 2.030 5.471 1.00 0.00 O ATOM 183 CB ASN A 14 18.889 1.167 4.382 1.00 0.00 C ATOM 184 CG ASN A 14 18.915 2.592 3.794 1.00 0.00 C ATOM 185 OD1 ASN A 14 17.906 3.157 3.421 1.00 0.00 O ATOM 186 ND2 ASN A 14 20.060 3.209 3.694 1.00 0.00 N ATOM 0 H ASN A 14 18.243 -1.041 5.422 1.00 0.00 H new ATOM 0 HA ASN A 14 17.945 1.773 6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 14 19.858 0.931 4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.716 0.442 3.587 1.00 0.00 H new ATOM 0 HD21 ASN A 14 20.099 4.152 3.307 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.916 2.748 4.003 1.00 0.00 H new ATOM 193 N CYS A 15 16.150 0.825 3.670 1.00 0.00 N ATOM 194 CA CYS A 15 14.846 1.046 2.966 1.00 0.00 C ATOM 195 C CYS A 15 13.595 0.905 3.833 1.00 0.00 C ATOM 196 O CYS A 15 13.427 -0.066 4.547 1.00 0.00 O ATOM 197 CB CYS A 15 14.706 0.060 1.790 1.00 0.00 C ATOM 198 SG CYS A 15 15.907 0.167 0.444 1.00 0.00 S ATOM 0 H CYS A 15 16.813 0.245 3.155 1.00 0.00 H new ATOM 0 HA CYS A 15 14.892 2.086 2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 15 14.748 -0.951 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.712 0.190 1.362 1.00 0.00 H new ATOM 203 N CYS A 16 12.759 1.908 3.727 1.00 0.00 N ATOM 204 CA CYS A 16 11.478 1.939 4.493 1.00 0.00 C ATOM 205 C CYS A 16 10.542 0.816 4.006 1.00 0.00 C ATOM 206 O CYS A 16 9.577 0.480 4.666 1.00 0.00 O ATOM 207 CB CYS A 16 10.834 3.313 4.284 1.00 0.00 C ATOM 208 SG CYS A 16 11.659 4.775 4.966 1.00 0.00 S ATOM 0 H CYS A 16 12.915 2.721 3.131 1.00 0.00 H new ATOM 0 HA CYS A 16 11.665 1.777 5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.724 3.466 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.829 3.274 4.705 1.00 0.00 H new ATOM 213 N ARG A 17 10.868 0.277 2.857 1.00 0.00 N ATOM 214 CA ARG A 17 10.073 -0.825 2.247 1.00 0.00 C ATOM 215 C ARG A 17 10.693 -2.130 2.784 1.00 0.00 C ATOM 216 O ARG A 17 10.569 -2.417 3.959 1.00 0.00 O ATOM 217 CB ARG A 17 10.195 -0.701 0.698 1.00 0.00 C ATOM 218 CG ARG A 17 9.663 0.649 0.129 1.00 0.00 C ATOM 219 CD ARG A 17 8.129 0.828 0.269 1.00 0.00 C ATOM 220 NE ARG A 17 7.725 0.884 1.710 1.00 0.00 N ATOM 221 CZ ARG A 17 6.777 0.127 2.215 1.00 0.00 C ATOM 222 NH1 ARG A 17 6.118 -0.741 1.489 1.00 0.00 N ATOM 223 NH2 ARG A 17 6.511 0.272 3.483 1.00 0.00 N ATOM 0 H ARG A 17 11.675 0.566 2.304 1.00 0.00 H new ATOM 0 HA ARG A 17 9.012 -0.796 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 17 11.241 -0.816 0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.647 -1.521 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.163 1.471 0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.933 0.720 -0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.818 1.743 -0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.616 0.002 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 17 8.207 1.538 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.335 -0.846 0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.388 -1.312 1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.031 0.951 4.039 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.783 -0.294 3.919 1.00 0.00 H new ATOM 237 N SER A 18 11.338 -2.878 1.923 1.00 0.00 N ATOM 238 CA SER A 18 11.985 -4.166 2.323 1.00 0.00 C ATOM 239 C SER A 18 13.016 -4.526 1.244 1.00 0.00 C ATOM 240 O SER A 18 13.065 -3.883 0.215 1.00 0.00 O ATOM 241 CB SER A 18 10.887 -5.258 2.462 1.00 0.00 C ATOM 242 OG SER A 18 10.217 -5.298 1.212 1.00 0.00 O ATOM 0 H SER A 18 11.445 -2.644 0.936 1.00 0.00 H new ATOM 0 HA SER A 18 12.494 -4.083 3.283 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.327 -6.226 2.700 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.195 -5.015 3.268 1.00 0.00 H new ATOM 0 HG SER A 18 10.576 -6.033 0.672 1.00 0.00 H new ATOM 248 N CYS A 19 13.810 -5.535 1.499 1.00 0.00 N ATOM 249 CA CYS A 19 14.857 -5.968 0.528 1.00 0.00 C ATOM 250 C CYS A 19 14.514 -7.187 -0.341 1.00 0.00 C ATOM 251 O CYS A 19 14.226 -8.256 0.162 1.00 0.00 O ATOM 252 CB CYS A 19 16.076 -6.235 1.346 1.00 0.00 C ATOM 253 SG CYS A 19 16.707 -4.851 2.322 1.00 0.00 S ATOM 0 H CYS A 19 13.775 -6.087 2.356 1.00 0.00 H new ATOM 0 HA CYS A 19 14.983 -5.174 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.859 -7.060 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.869 -6.572 0.678 1.00 0.00 H new ATOM 258 N ASN A 20 14.566 -6.963 -1.630 1.00 0.00 N ATOM 259 CA ASN A 20 14.271 -8.029 -2.639 1.00 0.00 C ATOM 260 C ASN A 20 15.629 -8.668 -3.029 1.00 0.00 C ATOM 261 O ASN A 20 16.478 -7.976 -3.560 1.00 0.00 O ATOM 262 CB ASN A 20 13.592 -7.371 -3.861 1.00 0.00 C ATOM 263 CG ASN A 20 13.173 -8.394 -4.922 1.00 0.00 C ATOM 264 OD1 ASN A 20 14.017 -9.304 -5.305 1.00 0.00 O flip ATOM 265 ND2 ASN A 20 12.065 -8.367 -5.416 1.00 0.00 N flip ATOM 0 H ASN A 20 14.808 -6.059 -2.037 1.00 0.00 H new ATOM 0 HA ASN A 20 13.602 -8.796 -2.250 1.00 0.00 H new ATOM 0 HB2 ASN A 20 12.714 -6.816 -3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 20 14.276 -6.649 -4.307 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.393 -7.657 -5.123 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.805 -9.054 -6.124 1.00 0.00 H new HETATM 272 N HYP A 21 15.808 -9.948 -2.766 1.00 0.00 N HETATM 273 CA HYP A 21 17.092 -10.641 -2.998 1.00 0.00 C HETATM 274 C HYP A 21 17.328 -11.108 -4.447 1.00 0.00 C HETATM 275 O HYP A 21 18.472 -11.254 -4.836 1.00 0.00 O HETATM 276 CB HYP A 21 17.086 -11.803 -2.001 1.00 0.00 C HETATM 277 CG HYP A 21 15.698 -11.877 -1.439 1.00 0.00 C HETATM 278 CD HYP A 21 14.836 -10.915 -2.217 1.00 0.00 C HETATM 279 OD1 HYP A 21 15.720 -11.537 -0.059 1.00 0.00 O HETATM 0 HD23 HYP A 21 14.101 -10.426 -1.577 1.00 0.00 H new HETATM 0 HD22 HYP A 21 14.283 -11.421 -3.008 1.00 0.00 H new HETATM 0 HG HYP A 21 15.295 -12.886 -1.526 1.00 0.00 H new HETATM 0 HD1 HYP A 21 16.131 -10.655 0.054 1.00 0.00 H new HETATM 0 HB3 HYP A 21 17.355 -12.737 -2.493 1.00 0.00 H new HETATM 0 HB2 HYP A 21 17.817 -11.638 -1.209 1.00 0.00 H new HETATM 0 HA HYP A 21 17.925 -9.955 -2.845 1.00 0.00 H new ATOM 287 N TYR A 22 16.268 -11.317 -5.190 1.00 0.00 N ATOM 288 CA TYR A 22 16.421 -11.777 -6.612 1.00 0.00 C ATOM 289 C TYR A 22 16.528 -10.584 -7.581 1.00 0.00 C ATOM 290 O TYR A 22 16.349 -10.693 -8.779 1.00 0.00 O ATOM 291 CB TYR A 22 15.210 -12.705 -6.965 1.00 0.00 C ATOM 292 CG TYR A 22 13.830 -12.049 -6.797 1.00 0.00 C ATOM 293 CD1 TYR A 22 13.246 -11.356 -7.839 1.00 0.00 C ATOM 294 CD2 TYR A 22 13.147 -12.155 -5.599 1.00 0.00 C ATOM 295 CE1 TYR A 22 12.002 -10.780 -7.687 1.00 0.00 C ATOM 296 CE2 TYR A 22 11.903 -11.579 -5.448 1.00 0.00 C ATOM 297 CZ TYR A 22 11.323 -10.888 -6.492 1.00 0.00 C ATOM 298 OH TYR A 22 10.078 -10.313 -6.338 1.00 0.00 O ATOM 0 H TYR A 22 15.305 -11.190 -4.877 1.00 0.00 H new ATOM 0 HA TYR A 22 17.349 -12.339 -6.718 1.00 0.00 H new ATOM 0 HB2 TYR A 22 15.315 -13.040 -7.997 1.00 0.00 H new ATOM 0 HB3 TYR A 22 15.254 -13.593 -6.335 1.00 0.00 H new ATOM 0 HD1 TYR A 22 13.767 -11.264 -8.780 1.00 0.00 H new ATOM 0 HD2 TYR A 22 13.592 -12.693 -4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.557 -10.241 -8.510 1.00 0.00 H new ATOM 0 HE2 TYR A 22 11.380 -11.669 -4.507 1.00 0.00 H new ATOM 0 HH TYR A 22 9.746 -10.489 -5.433 1.00 0.00 H new ATOM 308 N THR A 23 16.830 -9.473 -6.966 1.00 0.00 N ATOM 309 CA THR A 23 17.019 -8.144 -7.624 1.00 0.00 C ATOM 310 C THR A 23 18.065 -7.404 -6.774 1.00 0.00 C ATOM 311 O THR A 23 18.538 -6.365 -7.188 1.00 0.00 O ATOM 312 CB THR A 23 15.712 -7.307 -7.631 1.00 0.00 C ATOM 313 OG1 THR A 23 15.374 -7.108 -6.267 1.00 0.00 O ATOM 314 CG2 THR A 23 14.526 -8.076 -8.241 1.00 0.00 C ATOM 0 H THR A 23 16.963 -9.433 -5.955 1.00 0.00 H new ATOM 0 HA THR A 23 17.322 -8.282 -8.662 1.00 0.00 H new ATOM 0 HB THR A 23 15.880 -6.397 -8.207 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.387 -6.149 -6.063 1.00 0.00 H new ATOM 0 HG21 THR A 23 13.636 -7.447 -8.222 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.758 -8.345 -9.271 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.343 -8.981 -7.662 1.00 0.00 H new ATOM 322 N LYS A 24 18.382 -7.977 -5.625 1.00 0.00 N ATOM 323 CA LYS A 24 19.370 -7.432 -4.636 1.00 0.00 C ATOM 324 C LYS A 24 19.256 -5.911 -4.484 1.00 0.00 C ATOM 325 O LYS A 24 20.201 -5.192 -4.233 1.00 0.00 O ATOM 326 CB LYS A 24 20.804 -7.915 -5.090 1.00 0.00 C ATOM 327 CG LYS A 24 21.257 -7.544 -6.520 1.00 0.00 C ATOM 328 CD LYS A 24 21.492 -6.021 -6.691 1.00 0.00 C ATOM 329 CE LYS A 24 21.993 -5.714 -8.107 1.00 0.00 C ATOM 330 NZ LYS A 24 23.300 -6.389 -8.350 1.00 0.00 N ATOM 0 H LYS A 24 17.964 -8.857 -5.322 1.00 0.00 H new ATOM 0 HA LYS A 24 19.164 -7.814 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.534 -7.510 -4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.840 -9.000 -4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.176 -8.079 -6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.503 -7.875 -7.234 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.565 -5.480 -6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.220 -5.674 -5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.260 -6.050 -8.840 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.102 -4.637 -8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 23.788 -5.925 -9.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 23.889 -6.324 -7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 23.136 -7.389 -8.582 1.00 0.00 H new ATOM 344 N ARG A 25 18.017 -5.531 -4.649 1.00 0.00 N ATOM 345 CA ARG A 25 17.507 -4.133 -4.578 1.00 0.00 C ATOM 346 C ARG A 25 16.262 -4.165 -3.691 1.00 0.00 C ATOM 347 O ARG A 25 15.747 -5.234 -3.442 1.00 0.00 O ATOM 348 CB ARG A 25 17.158 -3.655 -6.008 1.00 0.00 C ATOM 349 CG ARG A 25 18.445 -3.288 -6.764 1.00 0.00 C ATOM 350 CD ARG A 25 18.113 -2.878 -8.204 1.00 0.00 C ATOM 351 NE ARG A 25 19.400 -2.534 -8.886 1.00 0.00 N ATOM 352 CZ ARG A 25 19.466 -2.360 -10.183 1.00 0.00 C ATOM 353 NH1 ARG A 25 18.398 -2.480 -10.925 1.00 0.00 N ATOM 354 NH2 ARG A 25 20.626 -2.066 -10.702 1.00 0.00 N ATOM 0 H ARG A 25 17.275 -6.202 -4.848 1.00 0.00 H new ATOM 0 HA ARG A 25 18.244 -3.445 -4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.623 -4.439 -6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.495 -2.791 -5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.955 -2.471 -6.254 1.00 0.00 H new ATOM 0 HG3 ARG A 25 19.128 -4.137 -6.768 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.608 -3.691 -8.727 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.435 -2.024 -8.212 1.00 0.00 H new ATOM 0 HE ARG A 25 20.247 -2.432 -8.327 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.502 -2.711 -10.496 1.00 0.00 H new ATOM 0 HH12 ARG A 25 18.460 -2.343 -11.934 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.446 -1.978 -10.102 1.00 0.00 H new ATOM 0 HH22 ARG A 25 20.713 -1.924 -11.708 1.00 0.00 H new ATOM 368 N CYS A 26 15.800 -3.031 -3.228 1.00 0.00 N ATOM 369 CA CYS A 26 14.588 -3.020 -2.361 1.00 0.00 C ATOM 370 C CYS A 26 13.286 -2.981 -3.177 1.00 0.00 C ATOM 371 O CYS A 26 13.280 -2.640 -4.343 1.00 0.00 O ATOM 372 CB CYS A 26 14.680 -1.801 -1.446 1.00 0.00 C ATOM 373 SG CYS A 26 16.034 -1.726 -0.247 1.00 0.00 S ATOM 0 H CYS A 26 16.210 -2.116 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 26 14.558 -3.942 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.747 -0.916 -2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 26 13.743 -1.729 -0.894 1.00 0.00 H new ATOM 378 N TYR A 27 12.210 -3.344 -2.531 1.00 0.00 N ATOM 379 CA TYR A 27 10.878 -3.346 -3.198 1.00 0.00 C ATOM 380 C TYR A 27 10.368 -1.909 -3.344 1.00 0.00 C ATOM 381 O TYR A 27 10.625 -1.051 -2.523 1.00 0.00 O ATOM 382 CB TYR A 27 9.898 -4.156 -2.355 1.00 0.00 C ATOM 383 CG TYR A 27 10.244 -5.658 -2.366 1.00 0.00 C ATOM 384 CD1 TYR A 27 9.712 -6.471 -3.351 1.00 0.00 C ATOM 385 CD2 TYR A 27 11.060 -6.228 -1.410 1.00 0.00 C ATOM 386 CE1 TYR A 27 9.991 -7.821 -3.378 1.00 0.00 C ATOM 387 CE2 TYR A 27 11.337 -7.578 -1.436 1.00 0.00 C ATOM 388 CZ TYR A 27 10.805 -8.385 -2.420 1.00 0.00 C ATOM 389 OH TYR A 27 11.088 -9.736 -2.448 1.00 0.00 O ATOM 0 H TYR A 27 12.199 -3.643 -1.556 1.00 0.00 H new ATOM 0 HA TYR A 27 10.967 -3.793 -4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 27 9.909 -3.787 -1.329 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.886 -4.013 -2.734 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.071 -6.043 -4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 27 11.486 -5.610 -0.633 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.569 -8.441 -4.155 1.00 0.00 H new ATOM 0 HE2 TYR A 27 11.976 -8.008 -0.679 1.00 0.00 H new ATOM 0 HH TYR A 27 11.308 -10.005 -3.364 1.00 0.00 H new HETATM 399 N NH2 A 28 9.640 -1.607 -4.382 1.00 0.00 N TER 402 NH2 A 28