USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 248 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.476 K(o=-0.48,f=0.11) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.108 8.782 -1.353 1.00 64.21 N ATOM 2 CA ARG A 1 8.533 8.508 -1.497 1.00 61.33 C ATOM 3 C ARG A 1 8.810 7.010 -1.411 1.00 30.41 C ATOM 4 O ARG A 1 9.430 6.537 -0.458 1.00 61.12 O ATOM 5 CB ARG A 1 9.328 9.247 -0.419 1.00 50.15 C ATOM 6 CG ARG A 1 9.649 10.688 -0.780 1.00 52.33 C ATOM 7 CD ARG A 1 9.036 11.661 0.215 1.00 51.33 C ATOM 8 NE ARG A 1 8.656 12.923 -0.416 1.00 61.41 N ATOM 9 CZ ARG A 1 8.210 13.977 0.258 1.00 23.44 C ATOM 10 NH1 ARG A 1 8.090 13.921 1.578 1.00 53.14 N ATOM 11 NH2 ARG A 1 7.885 15.089 -0.387 1.00 13.41 N ATOM 0 H1 ARG A 1 6.944 9.807 -1.415 1.00 64.21 H new ATOM 0 H2 ARG A 1 6.584 8.301 -2.111 1.00 64.21 H new ATOM 0 H3 ARG A 1 6.779 8.434 -0.430 1.00 64.21 H new ATOM 0 HA ARG A 1 8.848 8.863 -2.478 1.00 61.33 H new ATOM 0 HB2 ARG A 1 8.762 9.232 0.512 1.00 50.15 H new ATOM 0 HB3 ARG A 1 10.259 8.711 -0.235 1.00 50.15 H new ATOM 0 HG2 ARG A 1 10.730 10.826 -0.806 1.00 52.33 H new ATOM 0 HG3 ARG A 1 9.275 10.905 -1.781 1.00 52.33 H new ATOM 0 HD2 ARG A 1 8.158 11.206 0.673 1.00 51.33 H new ATOM 0 HD3 ARG A 1 9.748 11.857 1.017 1.00 51.33 H new ATOM 0 HE ARG A 1 8.738 12.999 -1.430 1.00 61.41 H new ATOM 0 HH11 ARG A 1 8.340 13.067 2.077 1.00 53.14 H new ATOM 0 HH12 ARG A 1 7.747 14.732 2.094 1.00 53.14 H new ATOM 0 HH21 ARG A 1 7.977 15.136 -1.402 1.00 13.41 H new ATOM 0 HH22 ARG A 1 7.543 15.898 0.132 1.00 13.41 H new ATOM 25 N ARG A 2 8.345 6.269 -2.412 1.00 25.44 N ATOM 26 CA ARG A 2 8.541 4.824 -2.448 1.00 5.42 C ATOM 27 C ARG A 2 10.004 4.481 -2.717 1.00 75.33 C ATOM 28 O ARG A 2 10.416 4.340 -3.868 1.00 64.53 O ATOM 29 CB ARG A 2 7.652 4.194 -3.521 1.00 41.32 C ATOM 30 CG ARG A 2 6.168 4.438 -3.303 1.00 11.04 C ATOM 31 CD ARG A 2 5.469 3.191 -2.784 1.00 1.14 C ATOM 32 NE ARG A 2 4.766 2.476 -3.845 1.00 64.52 N ATOM 33 CZ ARG A 2 3.664 2.929 -4.432 1.00 22.41 C ATOM 34 NH1 ARG A 2 3.142 4.090 -4.063 1.00 30.15 N ATOM 35 NH2 ARG A 2 3.082 2.220 -5.391 1.00 22.32 N ATOM 0 H ARG A 2 7.830 6.645 -3.208 1.00 25.44 H new ATOM 0 HA ARG A 2 8.264 4.420 -1.474 1.00 5.42 H new ATOM 0 HB2 ARG A 2 7.937 4.590 -4.496 1.00 41.32 H new ATOM 0 HB3 ARG A 2 7.835 3.120 -3.548 1.00 41.32 H new ATOM 0 HG2 ARG A 2 6.033 5.254 -2.593 1.00 11.04 H new ATOM 0 HG3 ARG A 2 5.708 4.751 -4.240 1.00 11.04 H new ATOM 0 HD2 ARG A 2 6.203 2.529 -2.325 1.00 1.14 H new ATOM 0 HD3 ARG A 2 4.761 3.471 -2.004 1.00 1.14 H new ATOM 0 HE ARG A 2 5.142 1.579 -4.153 1.00 64.52 H new ATOM 0 HH11 ARG A 2 3.587 4.638 -3.327 1.00 30.15 H new ATOM 0 HH12 ARG A 2 2.296 4.435 -4.516 1.00 30.15 H new ATOM 0 HH21 ARG A 2 3.481 1.326 -5.678 1.00 22.32 H new ATOM 0 HH22 ARG A 2 2.236 2.569 -5.841 1.00 22.32 H new ATOM 49 N SER A 3 10.782 4.348 -1.648 1.00 12.21 N ATOM 50 CA SER A 3 12.199 4.025 -1.769 1.00 13.51 C ATOM 51 C SER A 3 12.769 3.574 -0.428 1.00 64.21 C ATOM 52 O SER A 3 13.576 2.645 -0.365 1.00 54.53 O ATOM 53 CB SER A 3 12.977 5.237 -2.285 1.00 41.12 C ATOM 54 OG SER A 3 13.847 4.872 -3.343 1.00 31.34 O ATOM 0 H SER A 3 10.455 4.459 -0.688 1.00 12.21 H new ATOM 0 HA SER A 3 12.301 3.206 -2.481 1.00 13.51 H new ATOM 0 HB2 SER A 3 12.280 6.000 -2.630 1.00 41.12 H new ATOM 0 HB3 SER A 3 13.554 5.676 -1.471 1.00 41.12 H new ATOM 0 HG SER A 3 14.331 5.664 -3.656 1.00 31.34 H new ATOM 60 N ARG A 4 12.345 4.238 0.642 1.00 21.42 N ATOM 61 CA ARG A 4 12.814 3.906 1.982 1.00 0.33 C ATOM 62 C ARG A 4 11.978 2.783 2.589 1.00 61.14 C ATOM 63 O ARG A 4 11.448 2.914 3.692 1.00 2.51 O ATOM 64 CB ARG A 4 12.760 5.141 2.884 1.00 32.44 C ATOM 65 CG ARG A 4 13.818 5.145 3.975 1.00 20.45 C ATOM 66 CD ARG A 4 15.011 6.005 3.591 1.00 65.00 C ATOM 67 NE ARG A 4 16.014 6.056 4.652 1.00 61.44 N ATOM 68 CZ ARG A 4 16.812 5.038 4.958 1.00 13.50 C ATOM 69 NH1 ARG A 4 16.724 3.898 4.288 1.00 65.14 N ATOM 70 NH2 ARG A 4 17.699 5.161 5.937 1.00 44.34 N ATOM 0 H ARG A 4 11.678 5.009 0.607 1.00 21.42 H new ATOM 0 HA ARG A 4 13.846 3.565 1.904 1.00 0.33 H new ATOM 0 HB2 ARG A 4 12.879 6.034 2.271 1.00 32.44 H new ATOM 0 HB3 ARG A 4 11.774 5.201 3.345 1.00 32.44 H new ATOM 0 HG2 ARG A 4 13.384 5.517 4.903 1.00 20.45 H new ATOM 0 HG3 ARG A 4 14.150 4.124 4.165 1.00 20.45 H new ATOM 0 HD2 ARG A 4 15.465 5.610 2.682 1.00 65.00 H new ATOM 0 HD3 ARG A 4 14.671 7.016 3.365 1.00 65.00 H new ATOM 0 HE ARG A 4 16.107 6.920 5.187 1.00 61.44 H new ATOM 0 HH11 ARG A 4 16.043 3.800 3.535 1.00 65.14 H new ATOM 0 HH12 ARG A 4 17.338 3.118 4.525 1.00 65.14 H new ATOM 0 HH21 ARG A 4 17.769 6.037 6.455 1.00 44.34 H new ATOM 0 HH22 ARG A 4 18.311 4.380 6.172 1.00 44.34 H new ATOM 84 N LYS A 5 11.864 1.678 1.859 1.00 14.05 N ATOM 85 CA LYS A 5 11.093 0.531 2.324 1.00 23.41 C ATOM 86 C LYS A 5 11.246 -0.650 1.370 1.00 4.22 C ATOM 87 O LYS A 5 11.371 -1.795 1.801 1.00 65.43 O ATOM 88 CB LYS A 5 9.615 0.903 2.458 1.00 0.21 C ATOM 89 CG LYS A 5 8.802 -0.109 3.246 1.00 74.21 C ATOM 90 CD LYS A 5 7.310 0.147 3.110 1.00 20.01 C ATOM 91 CE LYS A 5 6.812 -0.190 1.713 1.00 14.22 C ATOM 92 NZ LYS A 5 5.885 0.851 1.189 1.00 41.42 N ATOM 0 H LYS A 5 12.296 1.553 0.943 1.00 14.05 H new ATOM 0 HA LYS A 5 11.478 0.239 3.301 1.00 23.41 H new ATOM 0 HB2 LYS A 5 9.536 1.876 2.943 1.00 0.21 H new ATOM 0 HB3 LYS A 5 9.184 1.007 1.462 1.00 0.21 H new ATOM 0 HG2 LYS A 5 9.033 -1.115 2.895 1.00 74.21 H new ATOM 0 HG3 LYS A 5 9.085 -0.065 4.298 1.00 74.21 H new ATOM 0 HD2 LYS A 5 6.769 -0.450 3.844 1.00 20.01 H new ATOM 0 HD3 LYS A 5 7.098 1.193 3.331 1.00 20.01 H new ATOM 0 HE2 LYS A 5 7.662 -0.292 1.039 1.00 14.22 H new ATOM 0 HE3 LYS A 5 6.303 -1.154 1.731 1.00 14.22 H new ATOM 0 HZ1 LYS A 5 5.568 0.585 0.235 1.00 41.42 H new ATOM 0 HZ2 LYS A 5 5.061 0.931 1.818 1.00 41.42 H new ATOM 0 HZ3 LYS A 5 6.378 1.766 1.147 1.00 41.42 H new ATOM 106 N ASN A 6 11.237 -0.361 0.073 1.00 70.52 N ATOM 107 CA ASN A 6 11.376 -1.400 -0.942 1.00 11.31 C ATOM 108 C ASN A 6 12.736 -2.083 -0.838 1.00 72.41 C ATOM 109 O ASN A 6 12.880 -3.256 -1.180 1.00 24.43 O ATOM 110 CB ASN A 6 11.198 -0.803 -2.340 1.00 31.14 C ATOM 111 CG ASN A 6 9.897 -1.232 -2.990 1.00 14.33 C ATOM 112 OD1 ASN A 6 9.895 -1.988 -3.961 1.00 34.10 O ATOM 113 ND2 ASN A 6 8.781 -0.748 -2.455 1.00 61.33 N ATOM 0 H ASN A 6 11.135 0.583 -0.300 1.00 70.52 H new ATOM 0 HA ASN A 6 10.600 -2.146 -0.771 1.00 11.31 H new ATOM 0 HB2 ASN A 6 11.227 0.285 -2.274 1.00 31.14 H new ATOM 0 HB3 ASN A 6 12.034 -1.106 -2.971 1.00 31.14 H new ATOM 0 HD21 ASN A 6 7.875 -1.001 -2.850 1.00 61.33 H new ATOM 0 HD22 ASN A 6 8.830 -0.124 -1.650 1.00 61.33 H new ATOM 120 N GLY A 7 13.731 -1.341 -0.363 1.00 41.50 N ATOM 121 CA GLY A 7 15.066 -1.892 -0.222 1.00 2.50 C ATOM 122 C GLY A 7 15.299 -2.505 1.144 1.00 34.53 C ATOM 123 O GLY A 7 15.748 -1.827 2.068 1.00 21.05 O ATOM 0 H GLY A 7 13.637 -0.368 -0.073 1.00 41.50 H new ATOM 0 HA2 GLY A 7 15.226 -2.650 -0.989 1.00 2.50 H new ATOM 0 HA3 GLY A 7 15.800 -1.105 -0.394 1.00 2.50 H new ATOM 127 N ILE A 8 14.991 -3.791 1.273 1.00 34.55 N ATOM 128 CA ILE A 8 15.168 -4.496 2.537 1.00 3.22 C ATOM 129 C ILE A 8 16.646 -4.721 2.838 1.00 2.32 C ATOM 130 O ILE A 8 17.213 -4.086 3.727 1.00 60.31 O ATOM 131 CB ILE A 8 14.445 -5.855 2.530 1.00 33.45 C ATOM 132 CG1 ILE A 8 12.954 -5.663 2.243 1.00 22.04 C ATOM 133 CG2 ILE A 8 14.646 -6.569 3.859 1.00 61.11 C ATOM 134 CD1 ILE A 8 12.534 -6.154 0.876 1.00 41.54 C ATOM 0 H ILE A 8 14.618 -4.366 0.518 1.00 34.55 H new ATOM 0 HA ILE A 8 14.733 -3.866 3.313 1.00 3.22 H new ATOM 0 HB ILE A 8 14.872 -6.472 1.740 1.00 33.45 H new ATOM 0 HG12 ILE A 8 12.375 -6.189 3.003 1.00 22.04 H new ATOM 0 HG13 ILE A 8 12.709 -4.605 2.331 1.00 22.04 H new ATOM 0 HG21 ILE A 8 14.129 -7.528 3.839 1.00 61.11 H new ATOM 0 HG22 ILE A 8 15.710 -6.734 4.026 1.00 61.11 H new ATOM 0 HG23 ILE A 8 14.243 -5.957 4.666 1.00 61.11 H new ATOM 0 HD11 ILE A 8 11.465 -5.986 0.742 1.00 41.54 H new ATOM 0 HD12 ILE A 8 13.086 -5.611 0.109 1.00 41.54 H new ATOM 0 HD13 ILE A 8 12.747 -7.219 0.791 1.00 41.54 H new ATOM 146 N GLY A 9 17.266 -5.628 2.089 1.00 11.03 N ATOM 147 CA GLY A 9 18.673 -5.919 2.290 1.00 63.50 C ATOM 148 C GLY A 9 19.564 -4.740 1.952 1.00 14.04 C ATOM 149 O GLY A 9 20.711 -4.673 2.394 1.00 40.02 O ATOM 0 H GLY A 9 16.819 -6.166 1.347 1.00 11.03 H new ATOM 0 HA2 GLY A 9 18.836 -6.208 3.328 1.00 63.50 H new ATOM 0 HA3 GLY A 9 18.956 -6.772 1.674 1.00 63.50 H new ATOM 153 N TYR A 10 19.035 -3.808 1.167 1.00 65.34 N ATOM 154 CA TYR A 10 19.792 -2.628 0.766 1.00 14.55 C ATOM 155 C TYR A 10 20.132 -1.763 1.976 1.00 14.53 C ATOM 156 O TYR A 10 21.294 -1.436 2.213 1.00 63.12 O ATOM 157 CB TYR A 10 18.998 -1.809 -0.253 1.00 14.11 C ATOM 158 CG TYR A 10 18.982 -2.417 -1.637 1.00 52.43 C ATOM 159 CD1 TYR A 10 18.084 -3.425 -1.965 1.00 23.44 C ATOM 160 CD2 TYR A 10 19.864 -1.981 -2.618 1.00 60.05 C ATOM 161 CE1 TYR A 10 18.067 -3.984 -3.228 1.00 10.11 C ATOM 162 CE2 TYR A 10 19.853 -2.533 -3.885 1.00 11.30 C ATOM 163 CZ TYR A 10 18.953 -3.534 -4.185 1.00 31.14 C ATOM 164 OH TYR A 10 18.938 -4.087 -5.445 1.00 11.13 O ATOM 0 H TYR A 10 18.086 -3.847 0.796 1.00 65.34 H new ATOM 0 HA TYR A 10 20.723 -2.963 0.307 1.00 14.55 H new ATOM 0 HB2 TYR A 10 17.972 -1.702 0.100 1.00 14.11 H new ATOM 0 HB3 TYR A 10 19.422 -0.806 -0.310 1.00 14.11 H new ATOM 0 HD1 TYR A 10 17.387 -3.778 -1.219 1.00 23.44 H new ATOM 0 HD2 TYR A 10 20.570 -1.197 -2.387 1.00 60.05 H new ATOM 0 HE1 TYR A 10 17.364 -4.769 -3.465 1.00 10.11 H new ATOM 0 HE2 TYR A 10 20.545 -2.182 -4.636 1.00 11.30 H new ATOM 0 HH TYR A 10 19.623 -3.658 -5.999 1.00 11.13 H new ATOM 174 N ALA A 11 19.107 -1.395 2.739 1.00 24.45 N ATOM 175 CA ALA A 11 19.296 -0.571 3.927 1.00 43.25 C ATOM 176 C ALA A 11 20.074 -1.324 5.000 1.00 30.32 C ATOM 177 O ALA A 11 21.136 -0.880 5.437 1.00 20.03 O ATOM 178 CB ALA A 11 17.951 -0.112 4.470 1.00 22.42 C ATOM 0 H ALA A 11 18.138 -1.655 2.555 1.00 24.45 H new ATOM 0 HA ALA A 11 19.878 0.305 3.642 1.00 43.25 H new ATOM 0 HB1 ALA A 11 18.107 0.502 5.357 1.00 22.42 H new ATOM 0 HB2 ALA A 11 17.432 0.473 3.710 1.00 22.42 H new ATOM 0 HB3 ALA A 11 17.349 -0.982 4.732 1.00 22.42 H new ATOM 184 N ILE A 12 19.538 -2.465 5.421 1.00 24.03 N ATOM 185 CA ILE A 12 20.183 -3.280 6.444 1.00 43.43 C ATOM 186 C ILE A 12 21.628 -3.591 6.068 1.00 1.33 C ATOM 187 O ILE A 12 22.540 -3.423 6.877 1.00 64.35 O ATOM 188 CB ILE A 12 19.427 -4.602 6.670 1.00 61.25 C ATOM 189 CG1 ILE A 12 17.984 -4.324 7.094 1.00 54.34 C ATOM 190 CG2 ILE A 12 20.139 -5.447 7.716 1.00 73.14 C ATOM 191 CD1 ILE A 12 16.969 -5.201 6.395 1.00 74.10 C ATOM 0 H ILE A 12 18.659 -2.846 5.070 1.00 24.03 H new ATOM 0 HA ILE A 12 20.167 -2.700 7.367 1.00 43.43 H new ATOM 0 HB ILE A 12 19.409 -5.158 5.733 1.00 61.25 H new ATOM 0 HG12 ILE A 12 17.896 -4.468 8.171 1.00 54.34 H new ATOM 0 HG13 ILE A 12 17.749 -3.279 6.892 1.00 54.34 H new ATOM 0 HG21 ILE A 12 19.593 -6.378 7.865 1.00 73.14 H new ATOM 0 HG22 ILE A 12 21.151 -5.670 7.377 1.00 73.14 H new ATOM 0 HG23 ILE A 12 20.185 -4.899 8.657 1.00 73.14 H new ATOM 0 HD11 ILE A 12 15.968 -4.949 6.745 1.00 74.10 H new ATOM 0 HD12 ILE A 12 17.029 -5.040 5.319 1.00 74.10 H new ATOM 0 HD13 ILE A 12 17.178 -6.247 6.617 1.00 74.10 H new ATOM 203 N GLY A 13 21.829 -4.044 4.834 1.00 0.53 N ATOM 204 CA GLY A 13 23.166 -4.369 4.372 1.00 35.31 C ATOM 205 C GLY A 13 24.085 -3.164 4.360 1.00 32.14 C ATOM 206 O GLY A 13 25.296 -3.297 4.539 1.00 52.52 O ATOM 0 H GLY A 13 21.090 -4.192 4.146 1.00 0.53 H new ATOM 0 HA2 GLY A 13 23.591 -5.140 5.014 1.00 35.31 H new ATOM 0 HA3 GLY A 13 23.108 -4.788 3.367 1.00 35.31 H new ATOM 210 N TYR A 14 23.510 -1.986 4.148 1.00 13.43 N ATOM 211 CA TYR A 14 24.286 -0.752 4.110 1.00 62.24 C ATOM 212 C TYR A 14 25.075 -0.565 5.402 1.00 45.53 C ATOM 213 O TYR A 14 26.286 -0.345 5.376 1.00 21.34 O ATOM 214 CB TYR A 14 23.365 0.448 3.882 1.00 24.05 C ATOM 215 CG TYR A 14 24.092 1.689 3.416 1.00 3.24 C ATOM 216 CD1 TYR A 14 24.698 2.547 4.326 1.00 33.24 C ATOM 217 CD2 TYR A 14 24.174 2.004 2.065 1.00 24.44 C ATOM 218 CE1 TYR A 14 25.362 3.682 3.905 1.00 40.21 C ATOM 219 CE2 TYR A 14 24.838 3.136 1.635 1.00 50.23 C ATOM 220 CZ TYR A 14 25.430 3.973 2.558 1.00 34.52 C ATOM 221 OH TYR A 14 26.092 5.102 2.134 1.00 33.12 O ATOM 0 H TYR A 14 22.509 -1.859 4.000 1.00 13.43 H new ATOM 0 HA TYR A 14 24.992 -0.822 3.282 1.00 62.24 H new ATOM 0 HB2 TYR A 14 22.610 0.180 3.143 1.00 24.05 H new ATOM 0 HB3 TYR A 14 22.838 0.672 4.809 1.00 24.05 H new ATOM 0 HD1 TYR A 14 24.649 2.322 5.381 1.00 33.24 H new ATOM 0 HD2 TYR A 14 23.711 1.352 1.339 1.00 24.44 H new ATOM 0 HE1 TYR A 14 25.826 4.339 4.626 1.00 40.21 H new ATOM 0 HE2 TYR A 14 24.894 3.365 0.581 1.00 50.23 H new ATOM 0 HH TYR A 14 26.048 5.159 1.157 1.00 33.12 H new ATOM 231 N ALA A 15 24.380 -0.653 6.531 1.00 74.05 N ATOM 232 CA ALA A 15 25.014 -0.496 7.833 1.00 20.04 C ATOM 233 C ALA A 15 25.966 -1.652 8.123 1.00 11.52 C ATOM 234 O ALA A 15 27.043 -1.455 8.686 1.00 65.25 O ATOM 235 CB ALA A 15 23.959 -0.392 8.925 1.00 62.00 C ATOM 0 H ALA A 15 23.377 -0.832 6.570 1.00 74.05 H new ATOM 0 HA ALA A 15 25.597 0.425 7.817 1.00 20.04 H new ATOM 0 HB1 ALA A 15 24.447 -0.275 9.893 1.00 62.00 H new ATOM 0 HB2 ALA A 15 23.321 0.471 8.734 1.00 62.00 H new ATOM 0 HB3 ALA A 15 23.352 -1.297 8.932 1.00 62.00 H new ATOM 241 N PHE A 16 25.561 -2.857 7.737 1.00 50.23 N ATOM 242 CA PHE A 16 26.378 -4.045 7.957 1.00 53.31 C ATOM 243 C PHE A 16 27.744 -3.896 7.294 1.00 2.35 C ATOM 244 O PHE A 16 28.779 -4.012 7.949 1.00 44.51 O ATOM 245 CB PHE A 16 25.667 -5.286 7.413 1.00 43.11 C ATOM 246 CG PHE A 16 25.195 -6.225 8.486 1.00 43.01 C ATOM 247 CD1 PHE A 16 26.097 -6.807 9.362 1.00 65.14 C ATOM 248 CD2 PHE A 16 23.849 -6.526 8.618 1.00 23.05 C ATOM 249 CE1 PHE A 16 25.666 -7.671 10.350 1.00 25.44 C ATOM 250 CE2 PHE A 16 23.412 -7.389 9.605 1.00 24.25 C ATOM 251 CZ PHE A 16 24.322 -7.964 10.472 1.00 41.53 C ATOM 0 H PHE A 16 24.672 -3.037 7.270 1.00 50.23 H new ATOM 0 HA PHE A 16 26.526 -4.160 9.031 1.00 53.31 H new ATOM 0 HB2 PHE A 16 24.812 -4.972 6.814 1.00 43.11 H new ATOM 0 HB3 PHE A 16 26.344 -5.820 6.746 1.00 43.11 H new ATOM 0 HD1 PHE A 16 27.150 -6.583 9.271 1.00 65.14 H new ATOM 0 HD2 PHE A 16 23.134 -6.081 7.942 1.00 23.05 H new ATOM 0 HE1 PHE A 16 26.380 -8.117 11.027 1.00 25.44 H new ATOM 0 HE2 PHE A 16 22.360 -7.614 9.699 1.00 24.25 H new ATOM 0 HZ PHE A 16 23.983 -8.640 11.243 1.00 41.53 H new ATOM 261 N GLY A 17 27.738 -3.638 5.990 1.00 61.41 N ATOM 262 CA GLY A 17 28.982 -3.478 5.260 1.00 71.45 C ATOM 263 C GLY A 17 29.887 -2.432 5.878 1.00 1.14 C ATOM 264 O GLY A 17 31.111 -2.526 5.785 1.00 75.31 O ATOM 0 H GLY A 17 26.894 -3.537 5.426 1.00 61.41 H new ATOM 0 HA2 GLY A 17 29.506 -4.433 5.227 1.00 71.45 H new ATOM 0 HA3 GLY A 17 28.762 -3.200 4.229 1.00 71.45 H new ATOM 268 N ALA A 18 29.285 -1.430 6.511 1.00 31.32 N ATOM 269 CA ALA A 18 30.045 -0.362 7.148 1.00 40.11 C ATOM 270 C ALA A 18 30.673 -0.838 8.453 1.00 1.24 C ATOM 271 O ALA A 18 31.829 -0.532 8.746 1.00 41.52 O ATOM 272 CB ALA A 18 29.152 0.844 7.398 1.00 11.25 C ATOM 0 H ALA A 18 28.273 -1.336 6.596 1.00 31.32 H new ATOM 0 HA ALA A 18 30.850 -0.070 6.474 1.00 40.11 H new ATOM 0 HB1 ALA A 18 29.733 1.634 7.874 1.00 11.25 H new ATOM 0 HB2 ALA A 18 28.756 1.206 6.449 1.00 11.25 H new ATOM 0 HB3 ALA A 18 28.327 0.557 8.050 1.00 11.25 H new ATOM 278 N VAL A 19 29.904 -1.588 9.236 1.00 71.21 N ATOM 279 CA VAL A 19 30.385 -2.107 10.511 1.00 44.24 C ATOM 280 C VAL A 19 31.695 -2.868 10.335 1.00 52.30 C ATOM 281 O VAL A 19 32.520 -2.920 11.246 1.00 30.22 O ATOM 282 CB VAL A 19 29.348 -3.037 11.166 1.00 74.30 C ATOM 283 CG1 VAL A 19 29.918 -3.671 12.426 1.00 42.52 C ATOM 284 CG2 VAL A 19 28.069 -2.274 11.475 1.00 35.22 C ATOM 0 H VAL A 19 28.945 -1.850 9.009 1.00 71.21 H new ATOM 0 HA VAL A 19 30.551 -1.247 11.160 1.00 44.24 H new ATOM 0 HB VAL A 19 29.108 -3.835 10.464 1.00 74.30 H new ATOM 0 HG11 VAL A 19 29.170 -4.325 12.875 1.00 42.52 H new ATOM 0 HG12 VAL A 19 30.804 -4.253 12.172 1.00 42.52 H new ATOM 0 HG13 VAL A 19 30.189 -2.890 13.136 1.00 42.52 H new ATOM 0 HG21 VAL A 19 27.347 -2.947 11.938 1.00 35.22 H new ATOM 0 HG22 VAL A 19 28.291 -1.454 12.158 1.00 35.22 H new ATOM 0 HG23 VAL A 19 27.652 -1.874 10.551 1.00 35.22 H new ATOM 294 N GLU A 20 31.878 -3.456 9.157 1.00 51.42 N ATOM 295 CA GLU A 20 33.088 -4.214 8.862 1.00 31.22 C ATOM 296 C GLU A 20 34.265 -3.280 8.597 1.00 11.13 C ATOM 297 O GLU A 20 35.343 -3.444 9.169 1.00 34.53 O ATOM 298 CB GLU A 20 32.864 -5.125 7.653 1.00 33.25 C ATOM 299 CG GLU A 20 31.468 -5.723 7.592 1.00 10.31 C ATOM 300 CD GLU A 20 31.017 -6.289 8.925 1.00 55.45 C ATOM 301 OE1 GLU A 20 31.562 -7.331 9.342 1.00 33.33 O ATOM 302 OE2 GLU A 20 30.118 -5.688 9.550 1.00 55.44 O ATOM 0 H GLU A 20 31.204 -3.422 8.392 1.00 51.42 H new ATOM 0 HA GLU A 20 33.322 -4.827 9.732 1.00 31.22 H new ATOM 0 HB2 GLU A 20 33.047 -4.556 6.741 1.00 33.25 H new ATOM 0 HB3 GLU A 20 33.595 -5.933 7.677 1.00 33.25 H new ATOM 0 HG2 GLU A 20 30.763 -4.957 7.269 1.00 10.31 H new ATOM 0 HG3 GLU A 20 31.447 -6.512 6.841 1.00 10.31 H new ATOM 309 N ARG A 21 34.050 -2.300 7.726 1.00 2.40 N ATOM 310 CA ARG A 21 35.093 -1.340 7.383 1.00 12.14 C ATOM 311 C ARG A 21 35.548 -0.567 8.618 1.00 32.52 C ATOM 312 O ARG A 21 36.709 -0.174 8.723 1.00 0.12 O ATOM 313 CB ARG A 21 34.589 -0.366 6.317 1.00 71.24 C ATOM 314 CG ARG A 21 34.888 -0.812 4.895 1.00 62.23 C ATOM 315 CD ARG A 21 35.775 0.189 4.172 1.00 42.32 C ATOM 316 NE ARG A 21 36.109 -0.251 2.820 1.00 22.10 N ATOM 317 CZ ARG A 21 35.241 -0.259 1.814 1.00 5.12 C ATOM 318 NH1 ARG A 21 33.994 0.148 2.007 1.00 45.10 N ATOM 319 NH2 ARG A 21 35.621 -0.674 0.612 1.00 32.04 N ATOM 0 H ARG A 21 33.163 -2.150 7.245 1.00 2.40 H new ATOM 0 HA ARG A 21 35.945 -1.893 6.987 1.00 12.14 H new ATOM 0 HB2 ARG A 21 33.512 -0.241 6.431 1.00 71.24 H new ATOM 0 HB3 ARG A 21 35.043 0.611 6.486 1.00 71.24 H new ATOM 0 HG2 ARG A 21 35.377 -1.786 4.913 1.00 62.23 H new ATOM 0 HG3 ARG A 21 33.954 -0.934 4.347 1.00 62.23 H new ATOM 0 HD2 ARG A 21 35.269 1.153 4.125 1.00 42.32 H new ATOM 0 HD3 ARG A 21 36.692 0.338 4.742 1.00 42.32 H new ATOM 0 HE ARG A 21 37.061 -0.570 2.638 1.00 22.10 H new ATOM 0 HH11 ARG A 21 33.699 0.468 2.929 1.00 45.10 H new ATOM 0 HH12 ARG A 21 33.330 0.141 1.233 1.00 45.10 H new ATOM 0 HH21 ARG A 21 36.580 -0.987 0.460 1.00 32.04 H new ATOM 0 HH22 ARG A 21 34.954 -0.680 -0.160 1.00 32.04 H new ATOM 333 N ALA A 22 34.624 -0.354 9.550 1.00 64.02 N ATOM 334 CA ALA A 22 34.931 0.370 10.777 1.00 33.44 C ATOM 335 C ALA A 22 36.046 -0.319 11.557 1.00 51.01 C ATOM 336 O ALA A 22 36.993 0.326 12.006 1.00 11.55 O ATOM 337 CB ALA A 22 33.684 0.498 11.639 1.00 15.53 C ATOM 0 H ALA A 22 33.658 -0.672 9.478 1.00 64.02 H new ATOM 0 HA ALA A 22 35.276 1.367 10.505 1.00 33.44 H new ATOM 0 HB1 ALA A 22 33.927 1.041 12.552 1.00 15.53 H new ATOM 0 HB2 ALA A 22 32.915 1.040 11.088 1.00 15.53 H new ATOM 0 HB3 ALA A 22 33.315 -0.495 11.895 1.00 15.53 H new ATOM 343 N VAL A 23 35.927 -1.634 11.714 1.00 1.43 N ATOM 344 CA VAL A 23 36.926 -2.410 12.439 1.00 34.04 C ATOM 345 C VAL A 23 38.122 -2.732 11.552 1.00 63.24 C ATOM 346 O VAL A 23 39.247 -2.871 12.033 1.00 5.24 O ATOM 347 CB VAL A 23 36.331 -3.725 12.978 1.00 4.13 C ATOM 348 CG1 VAL A 23 37.195 -4.281 14.101 1.00 54.25 C ATOM 349 CG2 VAL A 23 34.902 -3.509 13.451 1.00 11.44 C ATOM 0 H VAL A 23 35.149 -2.184 11.349 1.00 1.43 H new ATOM 0 HA VAL A 23 37.255 -1.797 13.278 1.00 34.04 H new ATOM 0 HB VAL A 23 36.315 -4.455 12.169 1.00 4.13 H new ATOM 0 HG11 VAL A 23 36.759 -5.210 14.469 1.00 54.25 H new ATOM 0 HG12 VAL A 23 38.200 -4.475 13.725 1.00 54.25 H new ATOM 0 HG13 VAL A 23 37.246 -3.557 14.914 1.00 54.25 H new ATOM 0 HG21 VAL A 23 34.498 -4.448 13.828 1.00 11.44 H new ATOM 0 HG22 VAL A 23 34.891 -2.764 14.246 1.00 11.44 H new ATOM 0 HG23 VAL A 23 34.292 -3.160 12.618 1.00 11.44 H new ATOM 359 N LEU A 24 37.873 -2.850 10.252 1.00 0.11 N ATOM 360 CA LEU A 24 38.931 -3.155 9.295 1.00 75.42 C ATOM 361 C LEU A 24 40.084 -2.165 9.423 1.00 73.22 C ATOM 362 O LEU A 24 41.244 -2.519 9.219 1.00 4.32 O ATOM 363 CB LEU A 24 38.378 -3.130 7.869 1.00 75.02 C ATOM 364 CG LEU A 24 38.904 -4.212 6.925 1.00 20.13 C ATOM 365 CD1 LEU A 24 37.825 -5.245 6.643 1.00 74.41 C ATOM 366 CD2 LEU A 24 39.404 -3.592 5.629 1.00 73.04 C ATOM 0 H LEU A 24 36.948 -2.739 9.837 1.00 0.11 H new ATOM 0 HA LEU A 24 39.309 -4.154 9.515 1.00 75.42 H new ATOM 0 HB2 LEU A 24 37.293 -3.217 7.920 1.00 75.02 H new ATOM 0 HB3 LEU A 24 38.599 -2.156 7.432 1.00 75.02 H new ATOM 0 HG LEU A 24 39.741 -4.715 7.410 1.00 20.13 H new ATOM 0 HD11 LEU A 24 38.218 -6.007 5.970 1.00 74.41 H new ATOM 0 HD12 LEU A 24 37.515 -5.712 7.578 1.00 74.41 H new ATOM 0 HD13 LEU A 24 36.967 -4.758 6.179 1.00 74.41 H new ATOM 0 HD21 LEU A 24 39.775 -4.377 4.969 1.00 73.04 H new ATOM 0 HD22 LEU A 24 38.586 -3.063 5.140 1.00 73.04 H new ATOM 0 HD23 LEU A 24 40.210 -2.892 5.848 1.00 73.04 H new ATOM 378 N GLY A 25 39.755 -0.923 9.764 1.00 3.31 N ATOM 379 CA GLY A 25 40.775 0.099 9.916 1.00 73.12 C ATOM 380 C GLY A 25 40.637 0.867 11.215 1.00 20.24 C ATOM 381 O GLY A 25 40.981 2.046 11.287 1.00 32.14 O ATOM 0 H GLY A 25 38.801 -0.606 9.938 1.00 3.31 H new ATOM 0 HA2 GLY A 25 41.760 -0.366 9.875 1.00 73.12 H new ATOM 0 HA3 GLY A 25 40.716 0.794 9.079 1.00 73.12 H new ATOM 385 N GLY A 26 40.131 0.197 12.246 1.00 34.23 N ATOM 386 CA GLY A 26 39.955 0.840 13.535 1.00 4.32 C ATOM 387 C GLY A 26 38.806 1.829 13.538 1.00 22.33 C ATOM 388 O GLY A 26 38.513 2.453 12.519 1.00 51.21 O ATOM 0 H GLY A 26 39.840 -0.780 12.211 1.00 34.23 H new ATOM 0 HA2 GLY A 26 39.778 0.080 14.296 1.00 4.32 H new ATOM 0 HA3 GLY A 26 40.875 1.356 13.809 1.00 4.32 H new ATOM 392 N SER A 27 38.153 1.970 14.687 1.00 54.40 N ATOM 393 CA SER A 27 37.025 2.886 14.817 1.00 21.10 C ATOM 394 C SER A 27 37.462 4.325 14.561 1.00 13.21 C ATOM 395 O SER A 27 36.647 5.180 14.213 1.00 12.14 O ATOM 396 CB SER A 27 36.404 2.769 16.210 1.00 4.55 C ATOM 397 OG SER A 27 34.991 2.855 16.148 1.00 22.50 O ATOM 0 H SER A 27 38.385 1.462 15.541 1.00 54.40 H new ATOM 0 HA SER A 27 36.279 2.613 14.071 1.00 21.10 H new ATOM 0 HB2 SER A 27 36.694 1.821 16.662 1.00 4.55 H new ATOM 0 HB3 SER A 27 36.792 3.560 16.852 1.00 4.55 H new ATOM 0 HG SER A 27 34.619 2.776 17.051 1.00 22.50 H new ATOM 403 N ARG A 28 38.753 4.585 14.736 1.00 63.02 N ATOM 404 CA ARG A 28 39.299 5.920 14.525 1.00 3.33 C ATOM 405 C ARG A 28 40.822 5.906 14.618 1.00 63.33 C ATOM 406 O ARG A 28 41.388 5.530 15.644 1.00 23.43 O ATOM 407 CB ARG A 28 38.725 6.897 15.553 1.00 53.21 C ATOM 408 CG ARG A 28 38.932 6.458 16.993 1.00 3.11 C ATOM 409 CD ARG A 28 37.937 7.127 17.928 1.00 20.03 C ATOM 410 NE ARG A 28 38.059 8.582 17.908 1.00 44.11 N ATOM 411 CZ ARG A 28 37.316 9.393 18.653 1.00 72.35 C ATOM 412 NH1 ARG A 28 36.402 8.893 19.472 1.00 34.34 N ATOM 413 NH2 ARG A 28 37.486 10.707 18.578 1.00 23.53 N ATOM 0 H ARG A 28 39.441 3.889 15.023 1.00 63.02 H new ATOM 0 HA ARG A 28 39.016 6.247 13.524 1.00 3.33 H new ATOM 0 HB2 ARG A 28 39.187 7.874 15.410 1.00 53.21 H new ATOM 0 HB3 ARG A 28 37.658 7.019 15.369 1.00 53.21 H new ATOM 0 HG2 ARG A 28 38.827 5.375 17.063 1.00 3.11 H new ATOM 0 HG3 ARG A 28 39.947 6.701 17.306 1.00 3.11 H new ATOM 0 HD2 ARG A 28 36.924 6.844 17.641 1.00 20.03 H new ATOM 0 HD3 ARG A 28 38.094 6.764 18.944 1.00 20.03 H new ATOM 0 HE ARG A 28 38.753 8.999 17.288 1.00 44.11 H new ATOM 0 HH11 ARG A 28 36.268 7.884 19.531 1.00 34.34 H new ATOM 0 HH12 ARG A 28 35.833 9.518 20.043 1.00 34.34 H new ATOM 0 HH21 ARG A 28 38.188 11.095 17.948 1.00 23.53 H new ATOM 0 HH22 ARG A 28 36.915 11.329 19.151 1.00 23.53 H new ATOM 427 N ASP A 29 41.479 6.317 13.539 1.00 61.23 N ATOM 428 CA ASP A 29 42.936 6.352 13.498 1.00 65.32 C ATOM 429 C ASP A 29 43.492 7.210 14.630 1.00 35.13 C ATOM 430 O ASP A 29 44.261 6.733 15.464 1.00 25.33 O ATOM 431 CB ASP A 29 43.417 6.891 12.150 1.00 43.12 C ATOM 432 CG ASP A 29 42.724 6.224 10.978 1.00 34.15 C ATOM 433 OD1 ASP A 29 42.518 4.993 11.034 1.00 43.54 O ATOM 434 OD2 ASP A 29 42.387 6.932 10.006 1.00 33.02 O ATOM 0 H ASP A 29 41.025 6.631 12.681 1.00 61.23 H new ATOM 0 HA ASP A 29 43.302 5.333 13.625 1.00 65.32 H new ATOM 0 HB2 ASP A 29 43.241 7.966 12.108 1.00 43.12 H new ATOM 0 HB3 ASP A 29 44.493 6.741 12.065 1.00 43.12 H new ATOM 439 N TYR A 30 43.097 8.478 14.653 1.00 75.11 N ATOM 440 CA TYR A 30 43.557 9.404 15.681 1.00 62.22 C ATOM 441 C TYR A 30 42.662 10.637 15.744 1.00 54.20 C ATOM 442 O TYR A 30 42.230 11.050 16.819 1.00 1.15 O ATOM 443 CB TYR A 30 45.003 9.823 15.408 1.00 32.14 C ATOM 444 CG TYR A 30 45.331 9.944 13.937 1.00 23.14 C ATOM 445 CD1 TYR A 30 45.734 8.836 13.202 1.00 43.42 C ATOM 446 CD2 TYR A 30 45.238 11.166 13.283 1.00 15.10 C ATOM 447 CE1 TYR A 30 46.036 8.943 11.858 1.00 21.30 C ATOM 448 CE2 TYR A 30 45.536 11.282 11.939 1.00 31.51 C ATOM 449 CZ TYR A 30 45.935 10.167 11.231 1.00 2.21 C ATOM 450 OH TYR A 30 46.234 10.277 9.892 1.00 34.13 O ATOM 0 H TYR A 30 42.459 8.888 13.971 1.00 75.11 H new ATOM 0 HA TYR A 30 43.508 8.893 16.643 1.00 62.22 H new ATOM 0 HB2 TYR A 30 45.193 10.780 15.894 1.00 32.14 H new ATOM 0 HB3 TYR A 30 45.675 9.096 15.863 1.00 32.14 H new ATOM 0 HD1 TYR A 30 45.812 7.875 13.689 1.00 43.42 H new ATOM 0 HD2 TYR A 30 44.927 12.041 13.835 1.00 15.10 H new ATOM 0 HE1 TYR A 30 46.350 8.072 11.301 1.00 21.30 H new ATOM 0 HE2 TYR A 30 45.457 12.239 11.446 1.00 31.51 H new ATOM 0 HH TYR A 30 46.111 11.206 9.605 1.00 34.13 H new ATOM 460 N ASN A 31 42.386 11.220 14.582 1.00 40.51 N ATOM 461 CA ASN A 31 41.542 12.407 14.503 1.00 34.15 C ATOM 462 C ASN A 31 41.384 12.868 13.058 1.00 71.23 C ATOM 463 O ASN A 31 41.542 14.049 12.750 1.00 50.40 O ATOM 464 CB ASN A 31 42.134 13.536 15.349 1.00 55.51 C ATOM 465 CG ASN A 31 43.607 13.759 15.067 1.00 71.42 C ATOM 466 OD1 ASN A 31 43.975 14.329 14.039 1.00 34.54 O ATOM 467 ND2 ASN A 31 44.459 13.308 15.981 1.00 74.14 N ATOM 0 H ASN A 31 42.734 10.890 13.682 1.00 40.51 H new ATOM 0 HA ASN A 31 40.557 12.148 14.892 1.00 34.15 H new ATOM 0 HB2 ASN A 31 41.586 14.458 15.154 1.00 55.51 H new ATOM 0 HB3 ASN A 31 42.000 13.303 16.405 1.00 55.51 H new ATOM 0 HD21 ASN A 31 45.463 13.428 15.846 1.00 74.14 H new ATOM 0 HD22 ASN A 31 44.109 12.842 16.818 1.00 74.14 H new ATOM 474 N LYS A 32 41.071 11.927 12.173 1.00 34.24 N ATOM 475 CA LYS A 32 40.889 12.235 10.760 1.00 61.42 C ATOM 476 C LYS A 32 40.307 11.039 10.013 1.00 70.30 C ATOM 477 O LYS A 32 40.483 9.892 10.425 1.00 63.24 O ATOM 478 CB LYS A 32 42.223 12.643 10.130 1.00 31.41 C ATOM 479 CG LYS A 32 42.319 14.125 9.815 1.00 14.44 C ATOM 480 CD LYS A 32 42.906 14.366 8.435 1.00 72.33 C ATOM 481 CE LYS A 32 42.604 15.771 7.937 1.00 11.05 C ATOM 482 NZ LYS A 32 43.813 16.430 7.370 1.00 12.45 N ATOM 0 H LYS A 32 40.938 10.944 12.410 1.00 34.24 H new ATOM 0 HA LYS A 32 40.188 13.066 10.682 1.00 61.42 H new ATOM 0 HB2 LYS A 32 43.033 12.371 10.807 1.00 31.41 H new ATOM 0 HB3 LYS A 32 42.370 12.075 9.212 1.00 31.41 H new ATOM 0 HG2 LYS A 32 41.328 14.575 9.873 1.00 14.44 H new ATOM 0 HG3 LYS A 32 42.937 14.618 10.565 1.00 14.44 H new ATOM 0 HD2 LYS A 32 43.985 14.214 8.466 1.00 72.33 H new ATOM 0 HD3 LYS A 32 42.501 13.636 7.734 1.00 72.33 H new ATOM 0 HE2 LYS A 32 41.824 15.727 7.177 1.00 11.05 H new ATOM 0 HE3 LYS A 32 42.215 16.372 8.759 1.00 11.05 H new ATOM 0 HZ1 LYS A 32 43.566 17.385 7.042 1.00 12.45 H new ATOM 0 HZ2 LYS A 32 44.549 16.495 8.102 1.00 12.45 H new ATOM 0 HZ3 LYS A 32 44.170 15.870 6.569 1.00 12.45 H new TER 496 LYS A 32