USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ 172:sc= 0 (180deg=-0.0743) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= -0.828 (180deg=-2.49!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 99:sc= 0.0178 USER MOD Single : A 28 SER OG : rot 84:sc= 1.31 USER MOD Single : A 29 SER OG : rot 180:sc=-0.00616 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.012 0.901 0.968 1.00 54.14 N ATOM 2 CA GLY A 1 1.774 -0.331 0.887 1.00 44.20 C ATOM 3 C GLY A 1 1.266 -1.257 -0.200 1.00 22.32 C ATOM 4 O GLY A 1 1.232 -2.475 -0.022 1.00 33.05 O ATOM 0 H1 GLY A 1 1.308 1.438 1.808 1.00 54.14 H new ATOM 0 H2 GLY A 1 1.182 1.471 0.115 1.00 54.14 H new ATOM 0 H3 GLY A 1 -0.001 0.678 1.039 1.00 54.14 H new ATOM 0 HA2 GLY A 1 2.821 -0.095 0.699 1.00 44.20 H new ATOM 0 HA3 GLY A 1 1.731 -0.845 1.847 1.00 44.20 H new ATOM 8 N PHE A 2 0.869 -0.680 -1.329 1.00 33.30 N ATOM 9 CA PHE A 2 0.357 -1.462 -2.448 1.00 71.52 C ATOM 10 C PHE A 2 1.213 -1.253 -3.694 1.00 75.32 C ATOM 11 O PHE A 2 1.064 -1.963 -4.689 1.00 62.12 O ATOM 12 CB PHE A 2 -1.095 -1.081 -2.743 1.00 12.30 C ATOM 13 CG PHE A 2 -1.989 -1.147 -1.538 1.00 1.54 C ATOM 14 CD1 PHE A 2 -2.174 -2.341 -0.861 1.00 35.13 C ATOM 15 CD2 PHE A 2 -2.644 -0.014 -1.082 1.00 2.33 C ATOM 16 CE1 PHE A 2 -2.996 -2.405 0.249 1.00 22.12 C ATOM 17 CE2 PHE A 2 -3.466 -0.072 0.028 1.00 41.53 C ATOM 18 CZ PHE A 2 -3.643 -1.269 0.693 1.00 12.22 C ATOM 0 H PHE A 2 0.892 0.326 -1.493 1.00 33.30 H new ATOM 0 HA PHE A 2 0.399 -2.516 -2.172 1.00 71.52 H new ATOM 0 HB2 PHE A 2 -1.121 -0.070 -3.150 1.00 12.30 H new ATOM 0 HB3 PHE A 2 -1.487 -1.745 -3.513 1.00 12.30 H new ATOM 0 HD1 PHE A 2 -1.670 -3.233 -1.204 1.00 35.13 H new ATOM 0 HD2 PHE A 2 -2.511 0.925 -1.599 1.00 2.33 H new ATOM 0 HE1 PHE A 2 -3.132 -3.342 0.768 1.00 22.12 H new ATOM 0 HE2 PHE A 2 -3.969 0.818 0.375 1.00 41.53 H new ATOM 0 HZ PHE A 2 -4.286 -1.317 1.559 1.00 12.22 H new ATOM 28 N PHE A 3 2.108 -0.274 -3.632 1.00 41.40 N ATOM 29 CA PHE A 3 2.987 0.031 -4.755 1.00 1.20 C ATOM 30 C PHE A 3 4.443 -0.255 -4.399 1.00 41.41 C ATOM 31 O PHE A 3 5.306 -0.318 -5.274 1.00 60.42 O ATOM 32 CB PHE A 3 2.830 1.495 -5.170 1.00 52.45 C ATOM 33 CG PHE A 3 3.423 1.804 -6.515 1.00 45.02 C ATOM 34 CD1 PHE A 3 2.705 1.566 -7.676 1.00 15.54 C ATOM 35 CD2 PHE A 3 4.700 2.332 -6.619 1.00 2.22 C ATOM 36 CE1 PHE A 3 3.249 1.849 -8.914 1.00 71.11 C ATOM 37 CE2 PHE A 3 5.250 2.617 -7.855 1.00 33.03 C ATOM 38 CZ PHE A 3 4.522 2.376 -9.004 1.00 25.12 C ATOM 0 H PHE A 3 2.244 0.322 -2.816 1.00 41.40 H new ATOM 0 HA PHE A 3 2.703 -0.609 -5.591 1.00 1.20 H new ATOM 0 HB2 PHE A 3 1.770 1.749 -5.182 1.00 52.45 H new ATOM 0 HB3 PHE A 3 3.301 2.130 -4.420 1.00 52.45 H new ATOM 0 HD1 PHE A 3 1.709 1.154 -7.612 1.00 15.54 H new ATOM 0 HD2 PHE A 3 5.273 2.523 -5.724 1.00 2.22 H new ATOM 0 HE1 PHE A 3 2.679 1.658 -9.811 1.00 71.11 H new ATOM 0 HE2 PHE A 3 6.247 3.027 -7.922 1.00 33.03 H new ATOM 0 HZ PHE A 3 4.948 2.599 -9.971 1.00 25.12 H new ATOM 48 N ALA A 4 4.708 -0.425 -3.108 1.00 31.20 N ATOM 49 CA ALA A 4 6.058 -0.705 -2.636 1.00 21.44 C ATOM 50 C ALA A 4 6.109 -2.022 -1.868 1.00 71.23 C ATOM 51 O ALA A 4 7.100 -2.327 -1.203 1.00 71.34 O ATOM 52 CB ALA A 4 6.559 0.436 -1.763 1.00 64.21 C ATOM 0 H ALA A 4 4.005 -0.374 -2.370 1.00 31.20 H new ATOM 0 HA ALA A 4 6.709 -0.796 -3.506 1.00 21.44 H new ATOM 0 HB1 ALA A 4 7.569 0.213 -1.417 1.00 64.21 H new ATOM 0 HB2 ALA A 4 6.569 1.360 -2.342 1.00 64.21 H new ATOM 0 HB3 ALA A 4 5.899 0.553 -0.904 1.00 64.21 H new ATOM 58 N LEU A 5 5.035 -2.799 -1.964 1.00 5.12 N ATOM 59 CA LEU A 5 4.957 -4.084 -1.278 1.00 4.03 C ATOM 60 C LEU A 5 5.829 -5.126 -1.972 1.00 12.20 C ATOM 61 O LEU A 5 6.149 -6.165 -1.395 1.00 20.41 O ATOM 62 CB LEU A 5 3.508 -4.569 -1.225 1.00 14.24 C ATOM 63 CG LEU A 5 3.261 -5.865 -0.452 1.00 1.24 C ATOM 64 CD1 LEU A 5 3.524 -7.073 -1.337 1.00 55.24 C ATOM 65 CD2 LEU A 5 4.132 -5.916 0.795 1.00 22.11 C ATOM 0 H LEU A 5 4.207 -2.561 -2.510 1.00 5.12 H new ATOM 0 HA LEU A 5 5.325 -3.948 -0.261 1.00 4.03 H new ATOM 0 HB2 LEU A 5 2.899 -3.782 -0.780 1.00 14.24 H new ATOM 0 HB3 LEU A 5 3.154 -4.706 -2.247 1.00 14.24 H new ATOM 0 HG LEU A 5 2.216 -5.888 -0.143 1.00 1.24 H new ATOM 0 HD11 LEU A 5 3.343 -7.986 -0.770 1.00 55.24 H new ATOM 0 HD12 LEU A 5 2.858 -7.044 -2.200 1.00 55.24 H new ATOM 0 HD13 LEU A 5 4.559 -7.056 -1.677 1.00 55.24 H new ATOM 0 HD21 LEU A 5 3.943 -6.845 1.333 1.00 22.11 H new ATOM 0 HD22 LEU A 5 5.182 -5.870 0.507 1.00 22.11 H new ATOM 0 HD23 LEU A 5 3.895 -5.069 1.439 1.00 22.11 H new ATOM 77 N ILE A 6 6.211 -4.839 -3.212 1.00 14.21 N ATOM 78 CA ILE A 6 7.048 -5.749 -3.983 1.00 33.51 C ATOM 79 C ILE A 6 8.486 -5.735 -3.477 1.00 22.41 C ATOM 80 O ILE A 6 9.063 -6.771 -3.144 1.00 5.53 O ATOM 81 CB ILE A 6 7.039 -5.391 -5.481 1.00 12.34 C ATOM 82 CG1 ILE A 6 5.873 -6.086 -6.187 1.00 23.20 C ATOM 83 CG2 ILE A 6 8.362 -5.776 -6.125 1.00 52.24 C ATOM 84 CD1 ILE A 6 4.591 -6.081 -5.385 1.00 54.51 C ATOM 0 H ILE A 6 5.954 -3.983 -3.704 1.00 14.21 H new ATOM 0 HA ILE A 6 6.630 -6.747 -3.854 1.00 33.51 H new ATOM 0 HB ILE A 6 6.909 -4.313 -5.582 1.00 12.34 H new ATOM 0 HG12 ILE A 6 5.695 -5.596 -7.144 1.00 23.20 H new ATOM 0 HG13 ILE A 6 6.153 -7.117 -6.403 1.00 23.20 H new ATOM 0 HG21 ILE A 6 8.340 -5.517 -7.184 1.00 52.24 H new ATOM 0 HG22 ILE A 6 9.175 -5.238 -5.636 1.00 52.24 H new ATOM 0 HG23 ILE A 6 8.520 -6.849 -6.017 1.00 52.24 H new ATOM 0 HD11 ILE A 6 3.808 -6.590 -5.947 1.00 54.51 H new ATOM 0 HD12 ILE A 6 4.752 -6.597 -4.438 1.00 54.51 H new ATOM 0 HD13 ILE A 6 4.287 -5.052 -5.191 1.00 54.51 H new ATOM 96 N PRO A 7 9.080 -4.534 -3.416 1.00 21.35 N ATOM 97 CA PRO A 7 10.458 -4.356 -2.949 1.00 1.54 C ATOM 98 C PRO A 7 10.601 -4.612 -1.452 1.00 51.42 C ATOM 99 O PRO A 7 11.679 -4.962 -0.972 1.00 0.34 O ATOM 100 CB PRO A 7 10.754 -2.889 -3.271 1.00 3.33 C ATOM 101 CG PRO A 7 9.420 -2.227 -3.285 1.00 74.14 C ATOM 102 CD PRO A 7 8.452 -3.258 -3.797 1.00 31.23 C ATOM 0 HA PRO A 7 11.143 -5.058 -3.424 1.00 1.54 H new ATOM 0 HB2 PRO A 7 11.409 -2.444 -2.522 1.00 3.33 H new ATOM 0 HB3 PRO A 7 11.256 -2.789 -4.233 1.00 3.33 H new ATOM 0 HG2 PRO A 7 9.140 -1.891 -2.286 1.00 74.14 H new ATOM 0 HG3 PRO A 7 9.428 -1.346 -3.927 1.00 74.14 H new ATOM 0 HD2 PRO A 7 7.467 -3.144 -3.345 1.00 31.23 H new ATOM 0 HD3 PRO A 7 8.318 -3.182 -4.876 1.00 31.23 H new ATOM 110 N LYS A 8 9.507 -4.435 -0.719 1.00 74.44 N ATOM 111 CA LYS A 8 9.508 -4.649 0.723 1.00 45.11 C ATOM 112 C LYS A 8 9.292 -6.122 1.055 1.00 2.22 C ATOM 113 O LYS A 8 9.661 -6.585 2.135 1.00 12.41 O ATOM 114 CB LYS A 8 8.421 -3.801 1.386 1.00 2.52 C ATOM 115 CG LYS A 8 7.733 -4.495 2.549 1.00 52.52 C ATOM 116 CD LYS A 8 6.672 -3.608 3.179 1.00 50.53 C ATOM 117 CE LYS A 8 5.382 -4.373 3.429 1.00 21.44 C ATOM 118 NZ LYS A 8 5.129 -4.572 4.883 1.00 15.04 N ATOM 0 H LYS A 8 8.607 -4.143 -1.101 1.00 74.44 H new ATOM 0 HA LYS A 8 10.482 -4.347 1.109 1.00 45.11 H new ATOM 0 HB2 LYS A 8 8.864 -2.870 1.740 1.00 2.52 H new ATOM 0 HB3 LYS A 8 7.673 -3.535 0.639 1.00 2.52 H new ATOM 0 HG2 LYS A 8 7.275 -5.421 2.202 1.00 52.52 H new ATOM 0 HG3 LYS A 8 8.474 -4.768 3.301 1.00 52.52 H new ATOM 0 HD2 LYS A 8 7.045 -3.205 4.120 1.00 50.53 H new ATOM 0 HD3 LYS A 8 6.472 -2.759 2.526 1.00 50.53 H new ATOM 0 HE2 LYS A 8 4.547 -3.831 2.986 1.00 21.44 H new ATOM 0 HE3 LYS A 8 5.432 -5.342 2.933 1.00 21.44 H new ATOM 0 HZ1 LYS A 8 4.241 -5.097 5.012 1.00 15.04 H new ATOM 0 HZ2 LYS A 8 5.914 -5.111 5.301 1.00 15.04 H new ATOM 0 HZ3 LYS A 8 5.055 -3.647 5.352 1.00 15.04 H new ATOM 132 N ILE A 9 8.694 -6.853 0.120 1.00 3.25 N ATOM 133 CA ILE A 9 8.432 -8.274 0.314 1.00 1.51 C ATOM 134 C ILE A 9 9.725 -9.042 0.563 1.00 23.24 C ATOM 135 O ILE A 9 9.760 -9.974 1.368 1.00 1.42 O ATOM 136 CB ILE A 9 7.712 -8.884 -0.903 1.00 13.04 C ATOM 137 CG1 ILE A 9 6.569 -9.792 -0.443 1.00 61.15 C ATOM 138 CG2 ILE A 9 8.696 -9.658 -1.767 1.00 54.45 C ATOM 139 CD1 ILE A 9 7.039 -11.050 0.253 1.00 44.21 C ATOM 0 H ILE A 9 8.382 -6.485 -0.779 1.00 3.25 H new ATOM 0 HA ILE A 9 7.787 -8.360 1.189 1.00 1.51 H new ATOM 0 HB ILE A 9 7.291 -8.076 -1.501 1.00 13.04 H new ATOM 0 HG12 ILE A 9 5.921 -9.233 0.233 1.00 61.15 H new ATOM 0 HG13 ILE A 9 5.965 -10.069 -1.307 1.00 61.15 H new ATOM 0 HG21 ILE A 9 8.172 -10.083 -2.623 1.00 54.45 H new ATOM 0 HG22 ILE A 9 9.479 -8.986 -2.118 1.00 54.45 H new ATOM 0 HG23 ILE A 9 9.143 -10.460 -1.180 1.00 54.45 H new ATOM 0 HD11 ILE A 9 6.176 -11.645 0.551 1.00 44.21 H new ATOM 0 HD12 ILE A 9 7.663 -11.631 -0.427 1.00 44.21 H new ATOM 0 HD13 ILE A 9 7.618 -10.782 1.137 1.00 44.21 H new ATOM 151 N ILE A 10 10.786 -8.645 -0.131 1.00 4.04 N ATOM 152 CA ILE A 10 12.083 -9.295 0.018 1.00 53.31 C ATOM 153 C ILE A 10 12.953 -8.560 1.032 1.00 50.12 C ATOM 154 O ILE A 10 13.897 -9.127 1.582 1.00 73.21 O ATOM 155 CB ILE A 10 12.832 -9.370 -1.326 1.00 33.34 C ATOM 156 CG1 ILE A 10 12.143 -10.364 -2.263 1.00 61.22 C ATOM 157 CG2 ILE A 10 14.284 -9.765 -1.101 1.00 11.50 C ATOM 158 CD1 ILE A 10 11.811 -11.685 -1.605 1.00 71.00 C ATOM 0 H ILE A 10 10.774 -7.877 -0.802 1.00 4.04 H new ATOM 0 HA ILE A 10 11.890 -10.307 0.374 1.00 53.31 H new ATOM 0 HB ILE A 10 12.812 -8.385 -1.793 1.00 33.34 H new ATOM 0 HG12 ILE A 10 11.225 -9.916 -2.643 1.00 61.22 H new ATOM 0 HG13 ILE A 10 12.788 -10.547 -3.122 1.00 61.22 H new ATOM 0 HG21 ILE A 10 14.800 -9.814 -2.060 1.00 11.50 H new ATOM 0 HG22 ILE A 10 14.768 -9.024 -0.465 1.00 11.50 H new ATOM 0 HG23 ILE A 10 14.325 -10.741 -0.617 1.00 11.50 H new ATOM 0 HD11 ILE A 10 11.325 -12.340 -2.328 1.00 71.00 H new ATOM 0 HD12 ILE A 10 12.728 -12.155 -1.249 1.00 71.00 H new ATOM 0 HD13 ILE A 10 11.141 -11.514 -0.763 1.00 71.00 H new ATOM 170 N SER A 11 12.628 -7.294 1.275 1.00 31.34 N ATOM 171 CA SER A 11 13.381 -6.480 2.222 1.00 21.32 C ATOM 172 C SER A 11 13.519 -7.194 3.563 1.00 33.44 C ATOM 173 O SER A 11 14.551 -7.099 4.227 1.00 64.44 O ATOM 174 CB SER A 11 12.697 -5.126 2.420 1.00 31.33 C ATOM 175 OG SER A 11 13.454 -4.293 3.281 1.00 63.21 O ATOM 0 H SER A 11 11.849 -6.810 0.829 1.00 31.34 H new ATOM 0 HA SER A 11 14.378 -6.319 1.812 1.00 21.32 H new ATOM 0 HB2 SER A 11 12.568 -4.636 1.455 1.00 31.33 H new ATOM 0 HB3 SER A 11 11.701 -5.276 2.837 1.00 31.33 H new ATOM 0 HG SER A 11 12.996 -3.433 3.390 1.00 63.21 H new ATOM 181 N SER A 12 12.470 -7.910 3.956 1.00 15.43 N ATOM 182 CA SER A 12 12.470 -8.637 5.220 1.00 64.31 C ATOM 183 C SER A 12 12.966 -10.067 5.023 1.00 12.22 C ATOM 184 O SER A 12 14.083 -10.421 5.400 1.00 31.44 O ATOM 185 CB SER A 12 11.066 -8.651 5.826 1.00 74.23 C ATOM 186 OG SER A 12 10.929 -7.651 6.820 1.00 2.02 O ATOM 0 H SER A 12 11.609 -8.002 3.417 1.00 15.43 H new ATOM 0 HA SER A 12 13.147 -8.126 5.905 1.00 64.31 H new ATOM 0 HB2 SER A 12 10.326 -8.492 5.041 1.00 74.23 H new ATOM 0 HB3 SER A 12 10.864 -9.630 6.261 1.00 74.23 H new ATOM 0 HG SER A 12 10.022 -7.680 7.190 1.00 2.02 H new ATOM 192 N PRO A 13 12.115 -10.909 4.418 1.00 42.12 N ATOM 193 CA PRO A 13 12.444 -12.313 4.156 1.00 35.41 C ATOM 194 C PRO A 13 13.515 -12.468 3.082 1.00 52.20 C ATOM 195 O PRO A 13 14.057 -11.480 2.585 1.00 51.13 O ATOM 196 CB PRO A 13 11.116 -12.905 3.676 1.00 13.40 C ATOM 197 CG PRO A 13 10.365 -11.746 3.117 1.00 43.44 C ATOM 198 CD PRO A 13 10.768 -10.555 3.942 1.00 55.43 C ATOM 0 HA PRO A 13 12.853 -12.806 5.038 1.00 35.41 H new ATOM 0 HB2 PRO A 13 11.276 -13.675 2.921 1.00 13.40 H new ATOM 0 HB3 PRO A 13 10.571 -13.371 4.497 1.00 13.40 H new ATOM 0 HG2 PRO A 13 10.609 -11.593 2.066 1.00 43.44 H new ATOM 0 HG3 PRO A 13 9.289 -11.914 3.173 1.00 43.44 H new ATOM 0 HD2 PRO A 13 10.779 -9.641 3.349 1.00 55.43 H new ATOM 0 HD3 PRO A 13 10.080 -10.389 4.771 1.00 55.43 H new ATOM 206 N LEU A 14 13.815 -13.712 2.728 1.00 65.33 N ATOM 207 CA LEU A 14 14.822 -13.996 1.711 1.00 24.30 C ATOM 208 C LEU A 14 14.312 -15.030 0.712 1.00 14.14 C ATOM 209 O LEU A 14 15.011 -15.988 0.382 1.00 33.13 O ATOM 210 CB LEU A 14 16.111 -14.497 2.367 1.00 55.03 C ATOM 211 CG LEU A 14 17.417 -14.009 1.739 1.00 73.52 C ATOM 212 CD1 LEU A 14 18.602 -14.383 2.615 1.00 2.43 C ATOM 213 CD2 LEU A 14 17.583 -14.585 0.340 1.00 43.11 C ATOM 0 H LEU A 14 13.376 -14.540 3.130 1.00 65.33 H new ATOM 0 HA LEU A 14 15.030 -13.071 1.174 1.00 24.30 H new ATOM 0 HB2 LEU A 14 16.101 -14.198 3.415 1.00 55.03 H new ATOM 0 HB3 LEU A 14 16.106 -15.587 2.346 1.00 55.03 H new ATOM 0 HG LEU A 14 17.377 -12.923 1.661 1.00 73.52 H new ATOM 0 HD11 LEU A 14 19.523 -14.028 2.152 1.00 2.43 H new ATOM 0 HD12 LEU A 14 18.488 -13.923 3.597 1.00 2.43 H new ATOM 0 HD13 LEU A 14 18.646 -15.467 2.725 1.00 2.43 H new ATOM 0 HD21 LEU A 14 18.518 -14.227 -0.092 1.00 43.11 H new ATOM 0 HD22 LEU A 14 17.601 -15.673 0.395 1.00 43.11 H new ATOM 0 HD23 LEU A 14 16.749 -14.267 -0.286 1.00 43.11 H new ATOM 225 N PHE A 15 13.089 -14.828 0.233 1.00 13.00 N ATOM 226 CA PHE A 15 12.484 -15.742 -0.729 1.00 43.34 C ATOM 227 C PHE A 15 12.643 -15.216 -2.153 1.00 2.51 C ATOM 228 O PHE A 15 12.087 -15.773 -3.099 1.00 64.43 O ATOM 229 CB PHE A 15 11.001 -15.944 -0.411 1.00 5.01 C ATOM 230 CG PHE A 15 10.082 -15.405 -1.469 1.00 41.50 C ATOM 231 CD1 PHE A 15 9.721 -14.067 -1.475 1.00 53.10 C ATOM 232 CD2 PHE A 15 9.580 -16.235 -2.458 1.00 13.20 C ATOM 233 CE1 PHE A 15 8.874 -13.568 -2.447 1.00 62.21 C ATOM 234 CE2 PHE A 15 8.733 -15.742 -3.433 1.00 1.40 C ATOM 235 CZ PHE A 15 8.381 -14.406 -3.428 1.00 32.30 C ATOM 0 H PHE A 15 12.497 -14.040 0.495 1.00 13.00 H new ATOM 0 HA PHE A 15 12.998 -16.700 -0.654 1.00 43.34 H new ATOM 0 HB2 PHE A 15 10.807 -17.009 -0.281 1.00 5.01 H new ATOM 0 HB3 PHE A 15 10.772 -15.460 0.539 1.00 5.01 H new ATOM 0 HD1 PHE A 15 10.106 -13.407 -0.712 1.00 53.10 H new ATOM 0 HD2 PHE A 15 9.854 -17.280 -2.467 1.00 13.20 H new ATOM 0 HE1 PHE A 15 8.598 -12.524 -2.439 1.00 62.21 H new ATOM 0 HE2 PHE A 15 8.347 -16.400 -4.197 1.00 1.40 H new ATOM 0 HZ PHE A 15 7.721 -14.018 -4.190 1.00 32.30 H new ATOM 245 N LYS A 16 13.406 -14.137 -2.297 1.00 14.12 N ATOM 246 CA LYS A 16 13.640 -13.534 -3.603 1.00 52.34 C ATOM 247 C LYS A 16 13.904 -14.604 -4.657 1.00 71.14 C ATOM 248 O LYS A 16 13.589 -14.423 -5.834 1.00 61.12 O ATOM 249 CB LYS A 16 14.823 -12.566 -3.536 1.00 44.24 C ATOM 250 CG LYS A 16 16.159 -13.216 -3.851 1.00 64.14 C ATOM 251 CD LYS A 16 16.599 -14.154 -2.739 1.00 42.44 C ATOM 252 CE LYS A 16 17.512 -15.251 -3.264 1.00 61.21 C ATOM 253 NZ LYS A 16 17.790 -16.284 -2.228 1.00 75.42 N ATOM 0 H LYS A 16 13.873 -13.662 -1.524 1.00 14.12 H new ATOM 0 HA LYS A 16 12.743 -12.983 -3.887 1.00 52.34 H new ATOM 0 HB2 LYS A 16 14.652 -11.748 -4.236 1.00 44.24 H new ATOM 0 HB3 LYS A 16 14.868 -12.128 -2.539 1.00 44.24 H new ATOM 0 HG2 LYS A 16 16.084 -13.770 -4.787 1.00 64.14 H new ATOM 0 HG3 LYS A 16 16.915 -12.444 -3.997 1.00 64.14 H new ATOM 0 HD2 LYS A 16 17.118 -13.586 -1.967 1.00 42.44 H new ATOM 0 HD3 LYS A 16 15.722 -14.602 -2.271 1.00 42.44 H new ATOM 0 HE2 LYS A 16 17.051 -15.722 -4.132 1.00 61.21 H new ATOM 0 HE3 LYS A 16 18.451 -14.812 -3.600 1.00 61.21 H new ATOM 0 HZ1 LYS A 16 17.999 -17.192 -2.690 1.00 75.42 H new ATOM 0 HZ2 LYS A 16 18.607 -15.991 -1.656 1.00 75.42 H new ATOM 0 HZ3 LYS A 16 16.958 -16.392 -1.613 1.00 75.42 H new ATOM 267 N THR A 17 14.483 -15.721 -4.228 1.00 32.31 N ATOM 268 CA THR A 17 14.789 -16.821 -5.134 1.00 54.23 C ATOM 269 C THR A 17 13.520 -17.380 -5.768 1.00 41.23 C ATOM 270 O THR A 17 13.487 -17.669 -6.965 1.00 64.12 O ATOM 271 CB THR A 17 15.530 -17.959 -4.407 1.00 52.41 C ATOM 272 OG1 THR A 17 16.172 -18.813 -5.360 1.00 40.34 O ATOM 273 CG2 THR A 17 14.568 -18.774 -3.556 1.00 1.54 C ATOM 0 H THR A 17 14.750 -15.888 -3.258 1.00 32.31 H new ATOM 0 HA THR A 17 15.435 -16.417 -5.914 1.00 54.23 H new ATOM 0 HB THR A 17 16.281 -17.515 -3.754 1.00 52.41 H new ATOM 0 HG1 THR A 17 16.642 -19.533 -4.890 1.00 40.34 H new ATOM 0 HG21 THR A 17 15.114 -19.572 -3.052 1.00 1.54 H new ATOM 0 HG22 THR A 17 14.103 -18.127 -2.812 1.00 1.54 H new ATOM 0 HG23 THR A 17 13.797 -19.208 -4.193 1.00 1.54 H new ATOM 281 N LEU A 18 12.477 -17.529 -4.960 1.00 34.01 N ATOM 282 CA LEU A 18 11.204 -18.053 -5.443 1.00 34.24 C ATOM 283 C LEU A 18 10.333 -16.935 -6.006 1.00 15.35 C ATOM 284 O LEU A 18 9.380 -17.187 -6.745 1.00 22.21 O ATOM 285 CB LEU A 18 10.464 -18.771 -4.313 1.00 30.54 C ATOM 286 CG LEU A 18 10.178 -20.257 -4.535 1.00 41.04 C ATOM 287 CD1 LEU A 18 10.405 -21.042 -3.253 1.00 70.41 C ATOM 288 CD2 LEU A 18 8.757 -20.457 -5.041 1.00 13.41 C ATOM 0 H LEU A 18 12.487 -17.295 -3.967 1.00 34.01 H new ATOM 0 HA LEU A 18 11.412 -18.764 -6.243 1.00 34.24 H new ATOM 0 HB2 LEU A 18 11.049 -18.667 -3.399 1.00 30.54 H new ATOM 0 HB3 LEU A 18 9.516 -18.260 -4.145 1.00 30.54 H new ATOM 0 HG LEU A 18 10.868 -20.631 -5.292 1.00 41.04 H new ATOM 0 HD11 LEU A 18 10.197 -22.097 -3.431 1.00 70.41 H new ATOM 0 HD12 LEU A 18 11.441 -20.926 -2.934 1.00 70.41 H new ATOM 0 HD13 LEU A 18 9.741 -20.667 -2.474 1.00 70.41 H new ATOM 0 HD21 LEU A 18 8.571 -21.520 -5.193 1.00 13.41 H new ATOM 0 HD22 LEU A 18 8.051 -20.067 -4.308 1.00 13.41 H new ATOM 0 HD23 LEU A 18 8.629 -19.927 -5.985 1.00 13.41 H new ATOM 300 N LEU A 19 10.666 -15.698 -5.653 1.00 71.10 N ATOM 301 CA LEU A 19 9.915 -14.539 -6.125 1.00 25.41 C ATOM 302 C LEU A 19 9.846 -14.519 -7.648 1.00 71.45 C ATOM 303 O LEU A 19 8.798 -14.233 -8.228 1.00 63.42 O ATOM 304 CB LEU A 19 10.559 -13.248 -5.615 1.00 72.54 C ATOM 305 CG LEU A 19 9.653 -12.017 -5.578 1.00 3.15 C ATOM 306 CD1 LEU A 19 10.089 -11.068 -4.472 1.00 33.14 C ATOM 307 CD2 LEU A 19 9.660 -11.308 -6.924 1.00 62.32 C ATOM 0 H LEU A 19 11.451 -15.472 -5.042 1.00 71.10 H new ATOM 0 HA LEU A 19 8.900 -14.610 -5.735 1.00 25.41 H new ATOM 0 HB2 LEU A 19 10.937 -13.427 -4.608 1.00 72.54 H new ATOM 0 HB3 LEU A 19 11.420 -13.022 -6.244 1.00 72.54 H new ATOM 0 HG LEU A 19 8.635 -12.345 -5.368 1.00 3.15 H new ATOM 0 HD11 LEU A 19 9.433 -10.197 -4.460 1.00 33.14 H new ATOM 0 HD12 LEU A 19 10.032 -11.579 -3.511 1.00 33.14 H new ATOM 0 HD13 LEU A 19 11.115 -10.747 -4.652 1.00 33.14 H new ATOM 0 HD21 LEU A 19 9.010 -10.434 -6.878 1.00 62.32 H new ATOM 0 HD22 LEU A 19 10.675 -10.992 -7.164 1.00 62.32 H new ATOM 0 HD23 LEU A 19 9.300 -11.989 -7.696 1.00 62.32 H new ATOM 319 N SER A 20 10.968 -14.827 -8.291 1.00 70.11 N ATOM 320 CA SER A 20 11.035 -14.843 -9.748 1.00 11.03 C ATOM 321 C SER A 20 10.158 -15.952 -10.320 1.00 34.42 C ATOM 322 O SER A 20 9.766 -15.910 -11.486 1.00 13.15 O ATOM 323 CB SER A 20 12.481 -15.031 -10.211 1.00 12.41 C ATOM 324 OG SER A 20 12.945 -13.889 -10.910 1.00 54.42 O ATOM 0 H SER A 20 11.843 -15.069 -7.826 1.00 70.11 H new ATOM 0 HA SER A 20 10.665 -13.885 -10.115 1.00 11.03 H new ATOM 0 HB2 SER A 20 13.121 -15.218 -9.349 1.00 12.41 H new ATOM 0 HB3 SER A 20 12.549 -15.908 -10.855 1.00 12.41 H new ATOM 0 HG SER A 20 13.872 -14.033 -11.194 1.00 54.42 H new ATOM 330 N ALA A 21 9.854 -16.945 -9.490 1.00 14.11 N ATOM 331 CA ALA A 21 9.021 -18.065 -9.911 1.00 65.11 C ATOM 332 C ALA A 21 7.542 -17.759 -9.703 1.00 42.44 C ATOM 333 O ALA A 21 6.712 -18.043 -10.567 1.00 33.15 O ATOM 334 CB ALA A 21 9.412 -19.326 -9.155 1.00 64.43 C ATOM 0 H ALA A 21 10.172 -16.996 -8.522 1.00 14.11 H new ATOM 0 HA ALA A 21 9.185 -18.227 -10.976 1.00 65.11 H new ATOM 0 HB1 ALA A 21 8.782 -20.155 -9.479 1.00 64.43 H new ATOM 0 HB2 ALA A 21 10.456 -19.563 -9.358 1.00 64.43 H new ATOM 0 HB3 ALA A 21 9.278 -19.165 -8.085 1.00 64.43 H new ATOM 340 N VAL A 22 7.219 -17.177 -8.553 1.00 31.35 N ATOM 341 CA VAL A 22 5.839 -16.832 -8.232 1.00 2.24 C ATOM 342 C VAL A 22 5.421 -15.540 -8.925 1.00 34.21 C ATOM 343 O VAL A 22 4.242 -15.328 -9.206 1.00 71.34 O ATOM 344 CB VAL A 22 5.639 -16.674 -6.713 1.00 31.44 C ATOM 345 CG1 VAL A 22 4.203 -16.281 -6.401 1.00 72.41 C ATOM 346 CG2 VAL A 22 6.018 -17.958 -5.990 1.00 33.23 C ATOM 0 H VAL A 22 7.894 -16.934 -7.828 1.00 31.35 H new ATOM 0 HA VAL A 22 5.216 -17.652 -8.590 1.00 2.24 H new ATOM 0 HB VAL A 22 6.293 -15.877 -6.359 1.00 31.44 H new ATOM 0 HG11 VAL A 22 4.081 -16.174 -5.323 1.00 72.41 H new ATOM 0 HG12 VAL A 22 3.971 -15.334 -6.888 1.00 72.41 H new ATOM 0 HG13 VAL A 22 3.527 -17.053 -6.768 1.00 72.41 H new ATOM 0 HG21 VAL A 22 5.871 -17.829 -4.918 1.00 33.23 H new ATOM 0 HG22 VAL A 22 5.391 -18.775 -6.347 1.00 33.23 H new ATOM 0 HG23 VAL A 22 7.064 -18.191 -6.187 1.00 33.23 H new ATOM 356 N GLY A 23 6.396 -14.679 -9.198 1.00 52.35 N ATOM 357 CA GLY A 23 6.109 -13.418 -9.857 1.00 54.04 C ATOM 358 C GLY A 23 5.787 -13.593 -11.328 1.00 44.44 C ATOM 359 O GLY A 23 5.081 -12.775 -11.918 1.00 3.41 O ATOM 0 H GLY A 23 7.379 -14.832 -8.975 1.00 52.35 H new ATOM 0 HA2 GLY A 23 5.268 -12.934 -9.359 1.00 54.04 H new ATOM 0 HA3 GLY A 23 6.967 -12.753 -9.752 1.00 54.04 H new ATOM 363 N SER A 24 6.308 -14.661 -11.924 1.00 2.05 N ATOM 364 CA SER A 24 6.077 -14.937 -13.337 1.00 24.44 C ATOM 365 C SER A 24 4.715 -15.592 -13.547 1.00 3.23 C ATOM 366 O SER A 24 4.073 -15.396 -14.578 1.00 61.31 O ATOM 367 CB SER A 24 7.181 -15.842 -13.888 1.00 20.11 C ATOM 368 OG SER A 24 7.332 -15.668 -15.286 1.00 44.11 O ATOM 0 H SER A 24 6.893 -15.349 -11.450 1.00 2.05 H new ATOM 0 HA SER A 24 6.092 -13.989 -13.875 1.00 24.44 H new ATOM 0 HB2 SER A 24 8.123 -15.619 -13.387 1.00 20.11 H new ATOM 0 HB3 SER A 24 6.944 -16.884 -13.671 1.00 20.11 H new ATOM 0 HG SER A 24 8.044 -16.256 -15.614 1.00 44.11 H new ATOM 374 N ALA A 25 4.281 -16.370 -12.561 1.00 3.24 N ATOM 375 CA ALA A 25 2.995 -17.052 -12.635 1.00 63.03 C ATOM 376 C ALA A 25 1.860 -16.132 -12.199 1.00 71.31 C ATOM 377 O ALA A 25 0.729 -16.258 -12.671 1.00 31.53 O ATOM 378 CB ALA A 25 3.015 -18.311 -11.781 1.00 3.10 C ATOM 0 H ALA A 25 4.801 -16.544 -11.701 1.00 3.24 H new ATOM 0 HA ALA A 25 2.820 -17.334 -13.673 1.00 63.03 H new ATOM 0 HB1 ALA A 25 2.048 -18.810 -11.846 1.00 3.10 H new ATOM 0 HB2 ALA A 25 3.795 -18.982 -12.141 1.00 3.10 H new ATOM 0 HB3 ALA A 25 3.217 -18.044 -10.744 1.00 3.10 H new ATOM 384 N LEU A 26 2.167 -15.208 -11.296 1.00 4.10 N ATOM 385 CA LEU A 26 1.172 -14.267 -10.795 1.00 52.51 C ATOM 386 C LEU A 26 0.961 -13.122 -11.781 1.00 13.33 C ATOM 387 O LEU A 26 -0.058 -12.432 -11.737 1.00 41.22 O ATOM 388 CB LEU A 26 1.604 -13.712 -9.436 1.00 53.05 C ATOM 389 CG LEU A 26 0.646 -12.714 -8.784 1.00 21.54 C ATOM 390 CD1 LEU A 26 0.268 -13.175 -7.384 1.00 71.15 C ATOM 391 CD2 LEU A 26 1.270 -11.327 -8.740 1.00 34.00 C ATOM 0 H LEU A 26 3.098 -15.090 -10.895 1.00 4.10 H new ATOM 0 HA LEU A 26 0.229 -14.801 -10.679 1.00 52.51 H new ATOM 0 HB2 LEU A 26 1.746 -14.549 -8.752 1.00 53.05 H new ATOM 0 HB3 LEU A 26 2.574 -13.230 -9.555 1.00 53.05 H new ATOM 0 HG LEU A 26 -0.261 -12.663 -9.386 1.00 21.54 H new ATOM 0 HD11 LEU A 26 -0.414 -12.453 -6.935 1.00 71.15 H new ATOM 0 HD12 LEU A 26 -0.220 -14.148 -7.441 1.00 71.15 H new ATOM 0 HD13 LEU A 26 1.167 -13.254 -6.772 1.00 71.15 H new ATOM 0 HD21 LEU A 26 0.574 -10.630 -8.273 1.00 34.00 H new ATOM 0 HD22 LEU A 26 2.193 -11.361 -8.161 1.00 34.00 H new ATOM 0 HD23 LEU A 26 1.490 -10.995 -9.754 1.00 34.00 H new ATOM 403 N SER A 27 1.929 -12.927 -12.670 1.00 3.22 N ATOM 404 CA SER A 27 1.850 -11.865 -13.666 1.00 4.43 C ATOM 405 C SER A 27 1.593 -12.440 -15.055 1.00 22.41 C ATOM 406 O SER A 27 1.445 -11.701 -16.028 1.00 5.11 O ATOM 407 CB SER A 27 3.143 -11.045 -13.672 1.00 35.50 C ATOM 408 OG SER A 27 3.283 -10.305 -12.472 1.00 13.20 O ATOM 0 H SER A 27 2.778 -13.491 -12.721 1.00 3.22 H new ATOM 0 HA SER A 27 1.016 -11.214 -13.402 1.00 4.43 H new ATOM 0 HB2 SER A 27 3.998 -11.710 -13.795 1.00 35.50 H new ATOM 0 HB3 SER A 27 3.142 -10.365 -14.524 1.00 35.50 H new ATOM 0 HG SER A 27 3.880 -10.784 -11.860 1.00 13.20 H new ATOM 414 N SER A 28 1.541 -13.766 -15.139 1.00 2.11 N ATOM 415 CA SER A 28 1.306 -14.443 -16.409 1.00 12.22 C ATOM 416 C SER A 28 -0.181 -14.450 -16.753 1.00 65.41 C ATOM 417 O SER A 28 -0.583 -14.952 -17.803 1.00 14.33 O ATOM 418 CB SER A 28 1.835 -15.877 -16.352 1.00 61.13 C ATOM 419 OG SER A 28 3.127 -15.967 -16.928 1.00 72.12 O ATOM 0 H SER A 28 1.658 -14.392 -14.343 1.00 2.11 H new ATOM 0 HA SER A 28 1.839 -13.898 -17.188 1.00 12.22 H new ATOM 0 HB2 SER A 28 1.871 -16.214 -15.316 1.00 61.13 H new ATOM 0 HB3 SER A 28 1.151 -16.542 -16.880 1.00 61.13 H new ATOM 0 HG SER A 28 3.801 -15.723 -16.259 1.00 72.12 H new ATOM 425 N SER A 29 -0.991 -13.891 -15.861 1.00 11.34 N ATOM 426 CA SER A 29 -2.434 -13.836 -16.067 1.00 4.33 C ATOM 427 C SER A 29 -2.896 -12.399 -16.288 1.00 14.24 C ATOM 428 O SER A 29 -4.041 -12.052 -16.000 1.00 73.32 O ATOM 429 CB SER A 29 -3.165 -14.440 -14.867 1.00 21.34 C ATOM 430 OG SER A 29 -4.536 -14.650 -15.158 1.00 1.35 O ATOM 0 H SER A 29 -0.673 -13.469 -14.988 1.00 11.34 H new ATOM 0 HA SER A 29 -2.672 -14.417 -16.958 1.00 4.33 H new ATOM 0 HB2 SER A 29 -2.699 -15.386 -14.592 1.00 21.34 H new ATOM 0 HB3 SER A 29 -3.070 -13.776 -14.008 1.00 21.34 H new ATOM 0 HG SER A 29 -4.981 -15.038 -14.376 1.00 1.35 H new ATOM 436 N GLY A 30 -1.996 -11.566 -16.801 1.00 1.32 N ATOM 437 CA GLY A 30 -2.329 -10.176 -17.052 1.00 14.22 C ATOM 438 C GLY A 30 -3.382 -10.018 -18.131 1.00 14.03 C ATOM 439 O GLY A 30 -4.308 -9.219 -17.993 1.00 5.12 O ATOM 0 H GLY A 30 -1.042 -11.829 -17.047 1.00 1.32 H new ATOM 0 HA2 GLY A 30 -2.687 -9.719 -16.129 1.00 14.22 H new ATOM 0 HA3 GLY A 30 -1.428 -9.637 -17.346 1.00 14.22 H new ATOM 443 N GLY A 31 -3.241 -10.781 -19.210 1.00 61.51 N ATOM 444 CA GLY A 31 -4.194 -10.706 -20.302 1.00 63.11 C ATOM 445 C GLY A 31 -5.590 -11.121 -19.883 1.00 10.21 C ATOM 446 O GLY A 31 -6.579 -10.622 -20.419 1.00 71.33 O ATOM 0 H GLY A 31 -2.484 -11.450 -19.348 1.00 61.51 H new ATOM 0 HA2 GLY A 31 -4.222 -9.686 -20.687 1.00 63.11 H new ATOM 0 HA3 GLY A 31 -3.858 -11.346 -21.118 1.00 63.11 H new ATOM 450 N GLN A 32 -5.671 -12.037 -18.923 1.00 5.41 N ATOM 451 CA GLN A 32 -6.957 -12.520 -18.434 1.00 43.55 C ATOM 452 C GLN A 32 -7.533 -11.571 -17.388 1.00 43.03 C ATOM 453 O GLN A 32 -8.620 -11.801 -16.861 1.00 31.25 O ATOM 454 CB GLN A 32 -6.807 -13.922 -17.842 1.00 11.44 C ATOM 455 CG GLN A 32 -6.535 -14.996 -18.882 1.00 31.21 C ATOM 456 CD GLN A 32 -6.096 -16.309 -18.264 1.00 33.12 C ATOM 457 OE1 GLN A 32 -6.892 -17.010 -17.638 1.00 22.40 O ATOM 458 NE2 GLN A 32 -4.824 -16.649 -18.437 1.00 34.25 N ATOM 0 H GLN A 32 -4.861 -12.459 -18.469 1.00 5.41 H new ATOM 0 HA GLN A 32 -7.646 -12.562 -19.278 1.00 43.55 H new ATOM 0 HB2 GLN A 32 -5.993 -13.916 -17.117 1.00 11.44 H new ATOM 0 HB3 GLN A 32 -7.717 -14.177 -17.298 1.00 11.44 H new ATOM 0 HG2 GLN A 32 -7.436 -15.160 -19.473 1.00 31.21 H new ATOM 0 HG3 GLN A 32 -5.763 -14.646 -19.567 1.00 31.21 H new ATOM 0 HE21 GLN A 32 -4.200 -16.037 -18.963 1.00 34.25 H new ATOM 0 HE22 GLN A 32 -4.471 -17.522 -18.044 1.00 34.25 H new ATOM 467 N GLU A 33 -6.795 -10.505 -17.093 1.00 55.35 N ATOM 468 CA GLU A 33 -7.234 -9.522 -16.109 1.00 23.41 C ATOM 469 C GLU A 33 -7.706 -8.242 -16.791 1.00 41.31 C ATOM 470 O GLU A 33 -8.368 -8.287 -17.828 1.00 3.25 O ATOM 471 CB GLU A 33 -6.099 -9.205 -15.133 1.00 10.33 C ATOM 472 CG GLU A 33 -6.579 -8.652 -13.801 1.00 44.22 C ATOM 473 CD GLU A 33 -6.067 -7.250 -13.534 1.00 13.44 C ATOM 474 OE1 GLU A 33 -6.113 -6.414 -14.460 1.00 42.12 O ATOM 475 OE2 GLU A 33 -5.622 -6.988 -12.396 1.00 62.34 O ATOM 0 H GLU A 33 -5.892 -10.300 -17.521 1.00 55.35 H new ATOM 0 HA GLU A 33 -8.072 -9.947 -15.556 1.00 23.41 H new ATOM 0 HB2 GLU A 33 -5.521 -10.112 -14.954 1.00 10.33 H new ATOM 0 HB3 GLU A 33 -5.425 -8.484 -15.595 1.00 10.33 H new ATOM 0 HG2 GLU A 33 -7.669 -8.646 -13.786 1.00 44.22 H new ATOM 0 HG3 GLU A 33 -6.253 -9.313 -12.998 1.00 44.22 H new TER 482 GLU A 33