USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -25:sc= 0.0241 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 99:sc= 0.021 USER MOD Single : A 28 SER OG : rot 83:sc= 1.3 USER MOD Single : A 29 SER OG : rot -54:sc= 0.0318 USER MOD Single : A 32 GLN : amide:sc= -0.166 K(o=-0.17,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.916 0.417 1.542 1.00 12.21 N ATOM 2 CA GLY A 1 2.540 0.437 0.232 1.00 0.22 C ATOM 3 C GLY A 1 2.080 -0.709 -0.647 1.00 25.34 C ATOM 4 O GLY A 1 2.870 -1.587 -0.998 1.00 55.52 O ATOM 0 H1 GLY A 1 2.263 1.220 2.104 1.00 12.21 H new ATOM 0 H2 GLY A 1 0.884 0.489 1.436 1.00 12.21 H new ATOM 0 H3 GLY A 1 2.153 -0.473 2.026 1.00 12.21 H new ATOM 0 HA2 GLY A 1 2.313 1.382 -0.261 1.00 0.22 H new ATOM 0 HA3 GLY A 1 3.623 0.390 0.348 1.00 0.22 H new ATOM 8 N PHE A 2 0.800 -0.704 -1.001 1.00 72.24 N ATOM 9 CA PHE A 2 0.235 -1.753 -1.842 1.00 64.34 C ATOM 10 C PHE A 2 0.864 -1.733 -3.233 1.00 21.14 C ATOM 11 O PHE A 2 0.718 -2.680 -4.006 1.00 42.11 O ATOM 12 CB PHE A 2 -1.281 -1.586 -1.954 1.00 35.11 C ATOM 13 CG PHE A 2 -2.057 -2.671 -1.262 1.00 45.11 C ATOM 14 CD1 PHE A 2 -2.403 -2.549 0.074 1.00 54.42 C ATOM 15 CD2 PHE A 2 -2.439 -3.813 -1.948 1.00 3.42 C ATOM 16 CE1 PHE A 2 -3.116 -3.546 0.713 1.00 42.32 C ATOM 17 CE2 PHE A 2 -3.152 -4.813 -1.314 1.00 43.01 C ATOM 18 CZ PHE A 2 -3.492 -4.679 0.018 1.00 45.33 C ATOM 0 H PHE A 2 0.134 0.015 -0.719 1.00 72.24 H new ATOM 0 HA PHE A 2 0.454 -2.714 -1.377 1.00 64.34 H new ATOM 0 HB2 PHE A 2 -1.564 -0.622 -1.532 1.00 35.11 H new ATOM 0 HB3 PHE A 2 -1.559 -1.567 -3.008 1.00 35.11 H new ATOM 0 HD1 PHE A 2 -2.112 -1.665 0.622 1.00 54.42 H new ATOM 0 HD2 PHE A 2 -2.177 -3.923 -2.990 1.00 3.42 H new ATOM 0 HE1 PHE A 2 -3.379 -3.439 1.755 1.00 42.32 H new ATOM 0 HE2 PHE A 2 -3.443 -5.698 -1.860 1.00 43.01 H new ATOM 0 HZ PHE A 2 -4.051 -5.458 0.515 1.00 45.33 H new ATOM 28 N PHE A 3 1.564 -0.647 -3.543 1.00 55.33 N ATOM 29 CA PHE A 3 2.214 -0.501 -4.841 1.00 33.25 C ATOM 30 C PHE A 3 3.726 -0.660 -4.712 1.00 12.02 C ATOM 31 O PHE A 3 4.429 -0.833 -5.707 1.00 23.34 O ATOM 32 CB PHE A 3 1.883 0.863 -5.450 1.00 72.44 C ATOM 33 CG PHE A 3 0.419 1.057 -5.726 1.00 62.42 C ATOM 34 CD1 PHE A 3 -0.428 1.536 -4.740 1.00 24.23 C ATOM 35 CD2 PHE A 3 -0.110 0.761 -6.972 1.00 62.41 C ATOM 36 CE1 PHE A 3 -1.775 1.714 -4.991 1.00 1.52 C ATOM 37 CE2 PHE A 3 -1.456 0.938 -7.229 1.00 73.32 C ATOM 38 CZ PHE A 3 -2.290 1.416 -6.237 1.00 44.33 C ATOM 0 H PHE A 3 1.696 0.145 -2.914 1.00 55.33 H new ATOM 0 HA PHE A 3 1.838 -1.285 -5.498 1.00 33.25 H new ATOM 0 HB2 PHE A 3 2.224 1.647 -4.773 1.00 72.44 H new ATOM 0 HB3 PHE A 3 2.439 0.981 -6.380 1.00 72.44 H new ATOM 0 HD1 PHE A 3 -0.031 1.773 -3.764 1.00 24.23 H new ATOM 0 HD2 PHE A 3 0.537 0.388 -7.752 1.00 62.41 H new ATOM 0 HE1 PHE A 3 -2.425 2.086 -4.213 1.00 1.52 H new ATOM 0 HE2 PHE A 3 -1.856 0.703 -8.204 1.00 73.32 H new ATOM 0 HZ PHE A 3 -3.342 1.556 -6.435 1.00 44.33 H new ATOM 48 N ALA A 4 4.218 -0.599 -3.479 1.00 44.30 N ATOM 49 CA ALA A 4 5.646 -0.737 -3.219 1.00 50.10 C ATOM 50 C ALA A 4 5.925 -1.928 -2.308 1.00 43.42 C ATOM 51 O ALA A 4 7.002 -2.033 -1.720 1.00 24.12 O ATOM 52 CB ALA A 4 6.197 0.541 -2.604 1.00 54.20 C ATOM 0 H ALA A 4 3.649 -0.455 -2.645 1.00 44.30 H new ATOM 0 HA ALA A 4 6.148 -0.915 -4.170 1.00 50.10 H new ATOM 0 HB1 ALA A 4 7.264 0.423 -2.415 1.00 54.20 H new ATOM 0 HB2 ALA A 4 6.039 1.373 -3.291 1.00 54.20 H new ATOM 0 HB3 ALA A 4 5.683 0.744 -1.665 1.00 54.20 H new ATOM 58 N LEU A 5 4.949 -2.822 -2.195 1.00 44.32 N ATOM 59 CA LEU A 5 5.090 -4.006 -1.355 1.00 1.34 C ATOM 60 C LEU A 5 5.935 -5.069 -2.049 1.00 20.12 C ATOM 61 O LEU A 5 6.412 -6.009 -1.413 1.00 20.42 O ATOM 62 CB LEU A 5 3.714 -4.577 -1.010 1.00 14.24 C ATOM 63 CG LEU A 5 3.702 -5.763 -0.044 1.00 53.42 C ATOM 64 CD1 LEU A 5 3.930 -7.065 -0.796 1.00 14.05 C ATOM 65 CD2 LEU A 5 4.754 -5.579 1.039 1.00 0.45 C ATOM 0 H LEU A 5 4.052 -2.750 -2.674 1.00 44.32 H new ATOM 0 HA LEU A 5 5.595 -3.711 -0.435 1.00 1.34 H new ATOM 0 HB2 LEU A 5 3.109 -3.779 -0.581 1.00 14.24 H new ATOM 0 HB3 LEU A 5 3.227 -4.883 -1.936 1.00 14.24 H new ATOM 0 HG LEU A 5 2.723 -5.809 0.433 1.00 53.42 H new ATOM 0 HD11 LEU A 5 3.918 -7.898 -0.093 1.00 14.05 H new ATOM 0 HD12 LEU A 5 3.140 -7.202 -1.534 1.00 14.05 H new ATOM 0 HD13 LEU A 5 4.896 -7.029 -1.301 1.00 14.05 H new ATOM 0 HD21 LEU A 5 4.731 -6.432 1.717 1.00 0.45 H new ATOM 0 HD22 LEU A 5 5.740 -5.507 0.580 1.00 0.45 H new ATOM 0 HD23 LEU A 5 4.546 -4.666 1.597 1.00 0.45 H new ATOM 77 N ILE A 6 6.118 -4.912 -3.356 1.00 35.24 N ATOM 78 CA ILE A 6 6.908 -5.857 -4.135 1.00 32.02 C ATOM 79 C ILE A 6 8.377 -5.809 -3.730 1.00 64.54 C ATOM 80 O ILE A 6 8.987 -6.824 -3.392 1.00 61.23 O ATOM 81 CB ILE A 6 6.793 -5.576 -5.645 1.00 22.12 C ATOM 82 CG1 ILE A 6 5.593 -6.320 -6.234 1.00 42.14 C ATOM 83 CG2 ILE A 6 8.075 -5.979 -6.357 1.00 65.24 C ATOM 84 CD1 ILE A 6 4.371 -6.296 -5.344 1.00 34.30 C ATOM 0 H ILE A 6 5.730 -4.139 -3.897 1.00 35.24 H new ATOM 0 HA ILE A 6 6.509 -6.850 -3.928 1.00 32.02 H new ATOM 0 HB ILE A 6 6.640 -4.507 -5.791 1.00 22.12 H new ATOM 0 HG12 ILE A 6 5.339 -5.878 -7.198 1.00 42.14 H new ATOM 0 HG13 ILE A 6 5.875 -7.356 -6.422 1.00 42.14 H new ATOM 0 HG21 ILE A 6 7.979 -5.775 -7.423 1.00 65.24 H new ATOM 0 HG22 ILE A 6 8.911 -5.408 -5.952 1.00 65.24 H new ATOM 0 HG23 ILE A 6 8.256 -7.043 -6.207 1.00 65.24 H new ATOM 0 HD11 ILE A 6 3.560 -6.842 -5.825 1.00 34.30 H new ATOM 0 HD12 ILE A 6 4.607 -6.764 -4.389 1.00 34.30 H new ATOM 0 HD13 ILE A 6 4.064 -5.264 -5.176 1.00 34.30 H new ATOM 96 N PRO A 7 8.961 -4.602 -3.763 1.00 63.45 N ATOM 97 CA PRO A 7 10.366 -4.392 -3.401 1.00 62.51 C ATOM 98 C PRO A 7 10.614 -4.580 -1.908 1.00 40.03 C ATOM 99 O PRO A 7 11.724 -4.909 -1.489 1.00 32.11 O ATOM 100 CB PRO A 7 10.624 -2.939 -3.808 1.00 20.44 C ATOM 101 CG PRO A 7 9.285 -2.289 -3.759 1.00 75.24 C ATOM 102 CD PRO A 7 8.295 -3.349 -4.157 1.00 30.54 C ATOM 0 HA PRO A 7 11.025 -5.109 -3.891 1.00 62.51 H new ATOM 0 HB2 PRO A 7 11.324 -2.455 -3.127 1.00 20.44 H new ATOM 0 HB3 PRO A 7 11.057 -2.878 -4.806 1.00 20.44 H new ATOM 0 HG2 PRO A 7 9.071 -1.911 -2.759 1.00 75.24 H new ATOM 0 HG3 PRO A 7 9.239 -1.438 -4.438 1.00 75.24 H new ATOM 0 HD2 PRO A 7 7.342 -3.222 -3.644 1.00 30.54 H new ATOM 0 HD3 PRO A 7 8.087 -3.323 -5.227 1.00 30.54 H new ATOM 110 N LYS A 8 9.573 -4.369 -1.109 1.00 64.14 N ATOM 111 CA LYS A 8 9.677 -4.516 0.338 1.00 72.45 C ATOM 112 C LYS A 8 9.477 -5.971 0.752 1.00 11.40 C ATOM 113 O LYS A 8 9.893 -6.379 1.837 1.00 74.23 O ATOM 114 CB LYS A 8 8.644 -3.629 1.036 1.00 31.22 C ATOM 115 CG LYS A 8 8.067 -4.246 2.299 1.00 44.20 C ATOM 116 CD LYS A 8 7.154 -3.274 3.027 1.00 31.01 C ATOM 117 CE LYS A 8 7.939 -2.128 3.647 1.00 64.34 C ATOM 118 NZ LYS A 8 7.613 -1.948 5.088 1.00 4.04 N ATOM 0 H LYS A 8 8.648 -4.096 -1.439 1.00 64.14 H new ATOM 0 HA LYS A 8 10.677 -4.205 0.640 1.00 72.45 H new ATOM 0 HB2 LYS A 8 9.107 -2.675 1.287 1.00 31.22 H new ATOM 0 HB3 LYS A 8 7.831 -3.416 0.341 1.00 31.22 H new ATOM 0 HG2 LYS A 8 7.510 -5.148 2.043 1.00 44.20 H new ATOM 0 HG3 LYS A 8 8.879 -4.549 2.960 1.00 44.20 H new ATOM 0 HD2 LYS A 8 6.416 -2.876 2.331 1.00 31.01 H new ATOM 0 HD3 LYS A 8 6.605 -3.803 3.806 1.00 31.01 H new ATOM 0 HE2 LYS A 8 9.007 -2.318 3.537 1.00 64.34 H new ATOM 0 HE3 LYS A 8 7.722 -1.206 3.108 1.00 64.34 H new ATOM 0 HZ1 LYS A 8 8.168 -1.158 5.473 1.00 4.04 H new ATOM 0 HZ2 LYS A 8 6.599 -1.741 5.191 1.00 4.04 H new ATOM 0 HZ3 LYS A 8 7.844 -2.819 5.608 1.00 4.04 H new ATOM 132 N ILE A 9 8.840 -6.747 -0.118 1.00 51.11 N ATOM 133 CA ILE A 9 8.588 -8.156 0.157 1.00 1.14 C ATOM 134 C ILE A 9 9.893 -8.915 0.375 1.00 35.11 C ATOM 135 O ILE A 9 9.967 -9.814 1.213 1.00 35.22 O ATOM 136 CB ILE A 9 7.804 -8.822 -0.989 1.00 24.33 C ATOM 137 CG1 ILE A 9 6.691 -9.708 -0.427 1.00 31.45 C ATOM 138 CG2 ILE A 9 8.742 -9.635 -1.869 1.00 20.11 C ATOM 139 CD1 ILE A 9 7.199 -10.968 0.240 1.00 41.31 C ATOM 0 H ILE A 9 8.489 -6.424 -1.019 1.00 51.11 H new ATOM 0 HA ILE A 9 7.990 -8.198 1.067 1.00 1.14 H new ATOM 0 HB ILE A 9 7.348 -8.042 -1.599 1.00 24.33 H new ATOM 0 HG12 ILE A 9 6.110 -9.134 0.295 1.00 31.45 H new ATOM 0 HG13 ILE A 9 6.013 -9.983 -1.235 1.00 31.45 H new ATOM 0 HG21 ILE A 9 8.174 -10.100 -2.675 1.00 20.11 H new ATOM 0 HG22 ILE A 9 9.503 -8.979 -2.293 1.00 20.11 H new ATOM 0 HG23 ILE A 9 9.223 -10.409 -1.271 1.00 20.11 H new ATOM 0 HD11 ILE A 9 6.355 -11.547 0.615 1.00 41.31 H new ATOM 0 HD12 ILE A 9 7.755 -11.564 -0.484 1.00 41.31 H new ATOM 0 HD13 ILE A 9 7.853 -10.702 1.070 1.00 41.31 H new ATOM 151 N ILE A 10 10.919 -8.546 -0.383 1.00 61.14 N ATOM 152 CA ILE A 10 12.222 -9.190 -0.271 1.00 73.42 C ATOM 153 C ILE A 10 13.143 -8.410 0.660 1.00 13.15 C ATOM 154 O ILE A 10 14.108 -8.955 1.196 1.00 52.02 O ATOM 155 CB ILE A 10 12.901 -9.331 -1.646 1.00 54.14 C ATOM 156 CG1 ILE A 10 12.225 -10.435 -2.462 1.00 65.24 C ATOM 157 CG2 ILE A 10 14.384 -9.622 -1.477 1.00 44.44 C ATOM 158 CD1 ILE A 10 12.031 -11.722 -1.692 1.00 75.40 C ATOM 0 H ILE A 10 10.874 -7.804 -1.082 1.00 61.14 H new ATOM 0 HA ILE A 10 12.048 -10.183 0.143 1.00 73.42 H new ATOM 0 HB ILE A 10 12.795 -8.390 -2.185 1.00 54.14 H new ATOM 0 HG12 ILE A 10 11.255 -10.078 -2.808 1.00 65.24 H new ATOM 0 HG13 ILE A 10 12.824 -10.639 -3.349 1.00 65.24 H new ATOM 0 HG21 ILE A 10 14.850 -9.719 -2.458 1.00 44.44 H new ATOM 0 HG22 ILE A 10 14.855 -8.805 -0.931 1.00 44.44 H new ATOM 0 HG23 ILE A 10 14.511 -10.551 -0.921 1.00 44.44 H new ATOM 0 HD11 ILE A 10 11.547 -12.459 -2.332 1.00 75.40 H new ATOM 0 HD12 ILE A 10 13.000 -12.102 -1.369 1.00 75.40 H new ATOM 0 HD13 ILE A 10 11.406 -11.533 -0.819 1.00 75.40 H new ATOM 170 N SER A 11 12.837 -7.131 0.851 1.00 55.50 N ATOM 171 CA SER A 11 13.638 -6.274 1.717 1.00 52.40 C ATOM 172 C SER A 11 13.832 -6.915 3.087 1.00 32.44 C ATOM 173 O SER A 11 14.891 -6.786 3.701 1.00 12.04 O ATOM 174 CB SER A 11 12.973 -4.905 1.872 1.00 53.41 C ATOM 175 OG SER A 11 13.860 -3.970 2.461 1.00 21.25 O ATOM 0 H SER A 11 12.040 -6.665 0.418 1.00 55.50 H new ATOM 0 HA SER A 11 14.616 -6.145 1.254 1.00 52.40 H new ATOM 0 HB2 SER A 11 12.652 -4.541 0.896 1.00 53.41 H new ATOM 0 HB3 SER A 11 12.078 -5.000 2.487 1.00 53.41 H new ATOM 0 HG SER A 11 13.411 -3.103 2.548 1.00 21.25 H new ATOM 181 N SER A 12 12.801 -7.608 3.561 1.00 52.02 N ATOM 182 CA SER A 12 12.855 -8.267 4.860 1.00 31.42 C ATOM 183 C SER A 12 13.367 -9.698 4.722 1.00 3.15 C ATOM 184 O SER A 12 14.496 -10.019 5.096 1.00 34.11 O ATOM 185 CB SER A 12 11.471 -8.270 5.513 1.00 41.14 C ATOM 186 OG SER A 12 11.357 -7.232 6.470 1.00 12.41 O ATOM 0 H SER A 12 11.918 -7.727 3.064 1.00 52.02 H new ATOM 0 HA SER A 12 13.546 -7.711 5.493 1.00 31.42 H new ATOM 0 HB2 SER A 12 10.704 -8.149 4.748 1.00 41.14 H new ATOM 0 HB3 SER A 12 11.294 -9.233 5.993 1.00 41.14 H new ATOM 0 HG SER A 12 10.463 -7.254 6.872 1.00 12.41 H new ATOM 192 N PRO A 13 12.518 -10.579 4.173 1.00 65.11 N ATOM 193 CA PRO A 13 12.862 -11.990 3.972 1.00 3.11 C ATOM 194 C PRO A 13 13.917 -12.181 2.888 1.00 40.15 C ATOM 195 O PRO A 13 14.454 -11.210 2.352 1.00 25.41 O ATOM 196 CB PRO A 13 11.535 -12.621 3.544 1.00 20.12 C ATOM 197 CG PRO A 13 10.759 -11.500 2.944 1.00 34.21 C ATOM 198 CD PRO A 13 11.158 -10.266 3.705 1.00 51.04 C ATOM 0 HA PRO A 13 13.292 -12.436 4.869 1.00 3.11 H new ATOM 0 HB2 PRO A 13 11.692 -13.424 2.824 1.00 20.12 H new ATOM 0 HB3 PRO A 13 11.010 -13.055 4.395 1.00 20.12 H new ATOM 0 HG2 PRO A 13 10.984 -11.394 1.883 1.00 34.21 H new ATOM 0 HG3 PRO A 13 9.687 -11.680 3.026 1.00 34.21 H new ATOM 0 HD2 PRO A 13 11.146 -9.380 3.070 1.00 51.04 H new ATOM 0 HD3 PRO A 13 10.482 -10.071 4.537 1.00 51.04 H new ATOM 206 N LEU A 14 14.209 -13.437 2.567 1.00 11.43 N ATOM 207 CA LEU A 14 15.200 -13.755 1.545 1.00 11.01 C ATOM 208 C LEU A 14 14.661 -14.796 0.570 1.00 73.33 C ATOM 209 O LEU A 14 15.405 -15.643 0.075 1.00 43.34 O ATOM 210 CB LEU A 14 16.486 -14.267 2.196 1.00 43.33 C ATOM 211 CG LEU A 14 16.322 -15.407 3.201 1.00 23.11 C ATOM 212 CD1 LEU A 14 16.100 -16.727 2.479 1.00 22.25 C ATOM 213 CD2 LEU A 14 17.538 -15.493 4.113 1.00 73.33 C ATOM 0 H LEU A 14 13.774 -14.252 3.000 1.00 11.43 H new ATOM 0 HA LEU A 14 15.419 -12.843 0.990 1.00 11.01 H new ATOM 0 HB2 LEU A 14 17.161 -14.599 1.407 1.00 43.33 H new ATOM 0 HB3 LEU A 14 16.971 -13.432 2.701 1.00 43.33 H new ATOM 0 HG LEU A 14 15.446 -15.201 3.816 1.00 23.11 H new ATOM 0 HD11 LEU A 14 15.985 -17.527 3.210 1.00 22.25 H new ATOM 0 HD12 LEU A 14 15.199 -16.661 1.869 1.00 22.25 H new ATOM 0 HD13 LEU A 14 16.956 -16.940 1.839 1.00 22.25 H new ATOM 0 HD21 LEU A 14 17.404 -16.310 4.822 1.00 73.33 H new ATOM 0 HD22 LEU A 14 18.430 -15.675 3.514 1.00 73.33 H new ATOM 0 HD23 LEU A 14 17.652 -14.555 4.657 1.00 73.33 H new ATOM 225 N PHE A 15 13.362 -14.727 0.296 1.00 2.21 N ATOM 226 CA PHE A 15 12.723 -15.663 -0.622 1.00 1.24 C ATOM 227 C PHE A 15 12.864 -15.190 -2.066 1.00 34.33 C ATOM 228 O PHE A 15 12.268 -15.762 -2.979 1.00 65.32 O ATOM 229 CB PHE A 15 11.243 -15.826 -0.268 1.00 64.33 C ATOM 230 CG PHE A 15 10.313 -15.345 -1.345 1.00 23.10 C ATOM 231 CD1 PHE A 15 9.920 -14.018 -1.396 1.00 52.54 C ATOM 232 CD2 PHE A 15 9.833 -16.220 -2.306 1.00 31.01 C ATOM 233 CE1 PHE A 15 9.063 -13.572 -2.386 1.00 24.44 C ATOM 234 CE2 PHE A 15 8.977 -15.781 -3.298 1.00 15.51 C ATOM 235 CZ PHE A 15 8.592 -14.455 -3.338 1.00 42.33 C ATOM 0 H PHE A 15 12.731 -14.033 0.697 1.00 2.21 H new ATOM 0 HA PHE A 15 13.221 -16.628 -0.524 1.00 1.24 H new ATOM 0 HB2 PHE A 15 11.040 -16.878 -0.066 1.00 64.33 H new ATOM 0 HB3 PHE A 15 11.035 -15.279 0.652 1.00 64.33 H new ATOM 0 HD1 PHE A 15 10.287 -13.324 -0.655 1.00 52.54 H new ATOM 0 HD2 PHE A 15 10.131 -17.258 -2.279 1.00 31.01 H new ATOM 0 HE1 PHE A 15 8.763 -12.535 -2.415 1.00 24.44 H new ATOM 0 HE2 PHE A 15 8.610 -16.474 -4.041 1.00 15.51 H new ATOM 0 HZ PHE A 15 7.924 -14.109 -4.113 1.00 42.33 H new ATOM 245 N LYS A 16 13.655 -14.142 -2.264 1.00 52.53 N ATOM 246 CA LYS A 16 13.876 -13.590 -3.596 1.00 73.50 C ATOM 247 C LYS A 16 14.109 -14.703 -4.613 1.00 42.23 C ATOM 248 O LYS A 16 13.773 -14.564 -5.790 1.00 1.42 O ATOM 249 CB LYS A 16 15.072 -12.637 -3.584 1.00 4.33 C ATOM 250 CG LYS A 16 16.407 -13.333 -3.789 1.00 11.54 C ATOM 251 CD LYS A 16 16.757 -14.226 -2.610 1.00 51.50 C ATOM 252 CE LYS A 16 18.139 -13.907 -2.060 1.00 52.32 C ATOM 253 NZ LYS A 16 18.737 -15.073 -1.353 1.00 42.15 N ATOM 0 H LYS A 16 14.155 -13.657 -1.519 1.00 52.53 H new ATOM 0 HA LYS A 16 12.983 -13.037 -3.886 1.00 73.50 H new ATOM 0 HB2 LYS A 16 14.938 -11.889 -4.366 1.00 4.33 H new ATOM 0 HB3 LYS A 16 15.092 -12.104 -2.633 1.00 4.33 H new ATOM 0 HG2 LYS A 16 16.371 -13.930 -4.701 1.00 11.54 H new ATOM 0 HG3 LYS A 16 17.190 -12.587 -3.927 1.00 11.54 H new ATOM 0 HD2 LYS A 16 16.013 -14.100 -1.823 1.00 51.50 H new ATOM 0 HD3 LYS A 16 16.720 -15.270 -2.920 1.00 51.50 H new ATOM 0 HE2 LYS A 16 18.794 -13.603 -2.877 1.00 52.32 H new ATOM 0 HE3 LYS A 16 18.071 -13.062 -1.374 1.00 52.32 H new ATOM 0 HZ1 LYS A 16 19.678 -14.815 -0.993 1.00 42.15 H new ATOM 0 HZ2 LYS A 16 18.125 -15.348 -0.558 1.00 42.15 H new ATOM 0 HZ3 LYS A 16 18.826 -15.871 -2.014 1.00 42.15 H new ATOM 267 N THR A 17 14.686 -15.809 -4.153 1.00 1.54 N ATOM 268 CA THR A 17 14.964 -16.945 -5.022 1.00 0.30 C ATOM 269 C THR A 17 13.681 -17.499 -5.630 1.00 14.04 C ATOM 270 O THR A 17 13.635 -17.830 -6.815 1.00 63.12 O ATOM 271 CB THR A 17 15.686 -18.072 -4.260 1.00 2.22 C ATOM 272 OG1 THR A 17 16.332 -18.953 -5.185 1.00 70.32 O ATOM 273 CG2 THR A 17 14.707 -18.858 -3.401 1.00 60.34 C ATOM 0 H THR A 17 14.970 -15.942 -3.182 1.00 1.54 H new ATOM 0 HA THR A 17 15.613 -16.582 -5.819 1.00 0.30 H new ATOM 0 HB THR A 17 16.433 -17.619 -3.608 1.00 2.22 H new ATOM 0 HG1 THR A 17 16.790 -19.666 -4.692 1.00 70.32 H new ATOM 0 HG21 THR A 17 15.240 -19.648 -2.872 1.00 60.34 H new ATOM 0 HG22 THR A 17 14.239 -18.190 -2.678 1.00 60.34 H new ATOM 0 HG23 THR A 17 13.939 -19.300 -4.036 1.00 60.34 H new ATOM 281 N LEU A 18 12.639 -17.597 -4.811 1.00 74.24 N ATOM 282 CA LEU A 18 11.352 -18.111 -5.269 1.00 63.10 C ATOM 283 C LEU A 18 10.502 -16.995 -5.868 1.00 30.32 C ATOM 284 O LEU A 18 9.537 -17.254 -6.589 1.00 3.12 O ATOM 285 CB LEU A 18 10.604 -18.773 -4.110 1.00 52.55 C ATOM 286 CG LEU A 18 10.313 -20.266 -4.265 1.00 1.24 C ATOM 287 CD1 LEU A 18 10.375 -20.964 -2.915 1.00 1.31 C ATOM 288 CD2 LEU A 18 8.955 -20.480 -4.916 1.00 72.31 C ATOM 0 H LEU A 18 12.660 -17.328 -3.827 1.00 74.24 H new ATOM 0 HA LEU A 18 11.540 -18.854 -6.044 1.00 63.10 H new ATOM 0 HB2 LEU A 18 11.185 -18.629 -3.199 1.00 52.55 H new ATOM 0 HB3 LEU A 18 9.657 -18.251 -3.970 1.00 52.55 H new ATOM 0 HG LEU A 18 11.076 -20.700 -4.911 1.00 1.24 H new ATOM 0 HD11 LEU A 18 10.165 -22.026 -3.044 1.00 1.31 H new ATOM 0 HD12 LEU A 18 11.370 -20.840 -2.487 1.00 1.31 H new ATOM 0 HD13 LEU A 18 9.634 -20.527 -2.245 1.00 1.31 H new ATOM 0 HD21 LEU A 18 8.765 -21.548 -5.018 1.00 72.31 H new ATOM 0 HD22 LEU A 18 8.179 -20.031 -4.296 1.00 72.31 H new ATOM 0 HD23 LEU A 18 8.946 -20.014 -5.901 1.00 72.31 H new ATOM 300 N LEU A 19 10.867 -15.754 -5.566 1.00 72.04 N ATOM 301 CA LEU A 19 10.139 -14.597 -6.077 1.00 31.33 C ATOM 302 C LEU A 19 10.051 -14.637 -7.599 1.00 64.20 C ATOM 303 O LEU A 19 8.986 -14.417 -8.176 1.00 4.34 O ATOM 304 CB LEU A 19 10.819 -13.303 -5.627 1.00 61.03 C ATOM 305 CG LEU A 19 9.985 -12.028 -5.752 1.00 54.23 C ATOM 306 CD1 LEU A 19 8.606 -12.344 -6.312 1.00 65.51 C ATOM 307 CD2 LEU A 19 9.868 -11.333 -4.404 1.00 14.33 C ATOM 0 H LEU A 19 11.662 -15.523 -4.970 1.00 72.04 H new ATOM 0 HA LEU A 19 9.127 -14.628 -5.673 1.00 31.33 H new ATOM 0 HB2 LEU A 19 11.118 -13.417 -4.585 1.00 61.03 H new ATOM 0 HB3 LEU A 19 11.732 -13.175 -6.209 1.00 61.03 H new ATOM 0 HG LEU A 19 10.490 -11.354 -6.444 1.00 54.23 H new ATOM 0 HD11 LEU A 19 8.027 -11.424 -6.394 1.00 65.51 H new ATOM 0 HD12 LEU A 19 8.709 -12.797 -7.298 1.00 65.51 H new ATOM 0 HD13 LEU A 19 8.093 -13.038 -5.646 1.00 65.51 H new ATOM 0 HD21 LEU A 19 9.271 -10.427 -4.512 1.00 14.33 H new ATOM 0 HD22 LEU A 19 9.387 -12.002 -3.690 1.00 14.33 H new ATOM 0 HD23 LEU A 19 10.862 -11.071 -4.042 1.00 14.33 H new ATOM 319 N SER A 20 11.178 -14.922 -8.244 1.00 61.01 N ATOM 320 CA SER A 20 11.229 -14.990 -9.700 1.00 4.41 C ATOM 321 C SER A 20 10.370 -16.137 -10.221 1.00 21.50 C ATOM 322 O SER A 20 9.976 -16.153 -11.387 1.00 10.33 O ATOM 323 CB SER A 20 12.674 -15.163 -10.173 1.00 31.31 C ATOM 324 OG SER A 20 12.743 -15.232 -11.587 1.00 13.23 O ATOM 0 H SER A 20 12.068 -15.109 -7.782 1.00 61.01 H new ATOM 0 HA SER A 20 10.834 -14.055 -10.097 1.00 4.41 H new ATOM 0 HB2 SER A 20 13.279 -14.329 -9.817 1.00 31.31 H new ATOM 0 HB3 SER A 20 13.095 -16.070 -9.740 1.00 31.31 H new ATOM 0 HG SER A 20 11.885 -15.546 -11.941 1.00 13.23 H new ATOM 330 N ALA A 21 10.084 -17.098 -9.348 1.00 12.42 N ATOM 331 CA ALA A 21 9.270 -18.249 -9.718 1.00 11.12 C ATOM 332 C ALA A 21 7.786 -17.955 -9.528 1.00 75.54 C ATOM 333 O ALA A 21 6.966 -18.265 -10.393 1.00 50.45 O ATOM 334 CB ALA A 21 9.677 -19.467 -8.903 1.00 23.15 C ATOM 0 H ALA A 21 10.404 -17.102 -8.380 1.00 12.42 H new ATOM 0 HA ALA A 21 9.440 -18.459 -10.774 1.00 11.12 H new ATOM 0 HB1 ALA A 21 9.061 -20.319 -9.190 1.00 23.15 H new ATOM 0 HB2 ALA A 21 10.725 -19.697 -9.092 1.00 23.15 H new ATOM 0 HB3 ALA A 21 9.537 -19.258 -7.842 1.00 23.15 H new ATOM 340 N VAL A 22 7.446 -17.358 -8.391 1.00 14.51 N ATOM 341 CA VAL A 22 6.059 -17.022 -8.088 1.00 64.01 C ATOM 342 C VAL A 22 5.625 -15.762 -8.828 1.00 12.33 C ATOM 343 O VAL A 22 4.445 -15.580 -9.126 1.00 63.15 O ATOM 344 CB VAL A 22 5.849 -16.815 -6.576 1.00 64.14 C ATOM 345 CG1 VAL A 22 4.407 -16.432 -6.285 1.00 55.41 C ATOM 346 CG2 VAL A 22 6.242 -18.068 -5.808 1.00 3.31 C ATOM 0 H VAL A 22 8.112 -17.097 -7.664 1.00 14.51 H new ATOM 0 HA VAL A 22 5.450 -17.863 -8.420 1.00 64.01 H new ATOM 0 HB VAL A 22 6.490 -15.998 -6.246 1.00 64.14 H new ATOM 0 HG11 VAL A 22 4.278 -16.290 -5.212 1.00 55.41 H new ATOM 0 HG12 VAL A 22 4.164 -15.506 -6.806 1.00 55.41 H new ATOM 0 HG13 VAL A 22 3.743 -17.226 -6.628 1.00 55.41 H new ATOM 0 HG21 VAL A 22 6.087 -17.905 -4.741 1.00 3.31 H new ATOM 0 HG22 VAL A 22 5.628 -18.905 -6.139 1.00 3.31 H new ATOM 0 HG23 VAL A 22 7.293 -18.293 -5.992 1.00 3.31 H new ATOM 356 N GLY A 23 6.587 -14.893 -9.121 1.00 44.52 N ATOM 357 CA GLY A 23 6.285 -13.660 -9.824 1.00 55.42 C ATOM 358 C GLY A 23 5.968 -13.890 -11.289 1.00 1.14 C ATOM 359 O GLY A 23 5.253 -13.102 -11.908 1.00 1.15 O ATOM 0 H GLY A 23 7.571 -15.021 -8.884 1.00 44.52 H new ATOM 0 HA2 GLY A 23 5.437 -13.170 -9.345 1.00 55.42 H new ATOM 0 HA3 GLY A 23 7.134 -12.981 -9.741 1.00 55.42 H new ATOM 363 N SER A 24 6.503 -14.972 -11.845 1.00 31.21 N ATOM 364 CA SER A 24 6.278 -15.301 -13.248 1.00 21.03 C ATOM 365 C SER A 24 4.924 -15.977 -13.437 1.00 34.33 C ATOM 366 O SER A 24 4.279 -15.821 -14.473 1.00 14.41 O ATOM 367 CB SER A 24 7.393 -16.213 -13.765 1.00 14.43 C ATOM 368 OG SER A 24 7.553 -16.078 -15.166 1.00 50.42 O ATOM 0 H SER A 24 7.095 -15.636 -11.346 1.00 31.21 H new ATOM 0 HA SER A 24 6.284 -14.372 -13.819 1.00 21.03 H new ATOM 0 HB2 SER A 24 8.329 -15.968 -13.264 1.00 14.43 H new ATOM 0 HB3 SER A 24 7.162 -17.250 -13.520 1.00 14.43 H new ATOM 0 HG SER A 24 8.272 -16.670 -15.472 1.00 50.42 H new ATOM 374 N ALA A 25 4.499 -16.730 -12.427 1.00 63.21 N ATOM 375 CA ALA A 25 3.221 -17.429 -12.480 1.00 63.30 C ATOM 376 C ALA A 25 2.075 -16.510 -12.073 1.00 41.51 C ATOM 377 O ALA A 25 0.945 -16.666 -12.537 1.00 71.31 O ATOM 378 CB ALA A 25 3.256 -18.660 -11.586 1.00 73.12 C ATOM 0 H ALA A 25 5.021 -16.871 -11.562 1.00 63.21 H new ATOM 0 HA ALA A 25 3.050 -17.745 -13.509 1.00 63.30 H new ATOM 0 HB1 ALA A 25 2.295 -19.173 -11.635 1.00 73.12 H new ATOM 0 HB2 ALA A 25 4.044 -19.333 -11.924 1.00 73.12 H new ATOM 0 HB3 ALA A 25 3.454 -18.357 -10.558 1.00 73.12 H new ATOM 384 N LEU A 26 2.373 -15.550 -11.204 1.00 32.45 N ATOM 385 CA LEU A 26 1.366 -14.605 -10.733 1.00 44.11 C ATOM 386 C LEU A 26 1.139 -13.497 -11.757 1.00 60.40 C ATOM 387 O LEU A 26 0.112 -12.820 -11.735 1.00 52.52 O ATOM 388 CB LEU A 26 1.794 -13.998 -9.395 1.00 74.54 C ATOM 389 CG LEU A 26 0.950 -12.828 -8.889 1.00 42.22 C ATOM 390 CD1 LEU A 26 0.874 -12.842 -7.370 1.00 75.54 C ATOM 391 CD2 LEU A 26 1.521 -11.506 -9.383 1.00 72.44 C ATOM 0 H LEU A 26 3.303 -15.405 -10.811 1.00 32.45 H new ATOM 0 HA LEU A 26 0.430 -15.147 -10.597 1.00 44.11 H new ATOM 0 HB2 LEU A 26 1.778 -14.784 -8.640 1.00 74.54 H new ATOM 0 HB3 LEU A 26 2.827 -13.663 -9.485 1.00 74.54 H new ATOM 0 HG LEU A 26 -0.060 -12.936 -9.284 1.00 42.22 H new ATOM 0 HD11 LEU A 26 0.269 -12.002 -7.028 1.00 75.54 H new ATOM 0 HD12 LEU A 26 0.420 -13.775 -7.037 1.00 75.54 H new ATOM 0 HD13 LEU A 26 1.878 -12.759 -6.955 1.00 75.54 H new ATOM 0 HD21 LEU A 26 0.908 -10.684 -9.013 1.00 72.44 H new ATOM 0 HD22 LEU A 26 2.541 -11.391 -9.017 1.00 72.44 H new ATOM 0 HD23 LEU A 26 1.523 -11.495 -10.473 1.00 72.44 H new ATOM 403 N SER A 27 2.104 -13.321 -12.654 1.00 54.13 N ATOM 404 CA SER A 27 2.010 -12.295 -13.686 1.00 14.30 C ATOM 405 C SER A 27 1.753 -12.921 -15.053 1.00 44.14 C ATOM 406 O SER A 27 1.593 -12.217 -16.050 1.00 74.14 O ATOM 407 CB SER A 27 3.293 -11.463 -13.726 1.00 12.52 C ATOM 408 OG SER A 27 3.429 -10.679 -12.553 1.00 22.11 O ATOM 0 H SER A 27 2.960 -13.875 -12.687 1.00 54.13 H new ATOM 0 HA SER A 27 1.171 -11.644 -13.441 1.00 14.30 H new ATOM 0 HB2 SER A 27 4.155 -12.122 -13.828 1.00 12.52 H new ATOM 0 HB3 SER A 27 3.282 -10.814 -14.602 1.00 12.52 H new ATOM 0 HG SER A 27 4.033 -11.130 -11.926 1.00 22.11 H new ATOM 414 N SER A 28 1.717 -14.249 -15.092 1.00 32.05 N ATOM 415 CA SER A 28 1.484 -14.972 -16.336 1.00 41.14 C ATOM 416 C SER A 28 -0.006 -15.034 -16.658 1.00 61.21 C ATOM 417 O SER A 28 -0.408 -15.582 -17.684 1.00 53.14 O ATOM 418 CB SER A 28 2.057 -16.387 -16.244 1.00 21.44 C ATOM 419 OG SER A 28 3.352 -16.452 -16.815 1.00 3.21 O ATOM 0 H SER A 28 1.846 -14.846 -14.275 1.00 32.05 H new ATOM 0 HA SER A 28 1.989 -14.435 -17.139 1.00 41.14 H new ATOM 0 HB2 SER A 28 2.101 -16.698 -15.200 1.00 21.44 H new ATOM 0 HB3 SER A 28 1.395 -17.085 -16.757 1.00 21.44 H new ATOM 0 HG SER A 28 4.014 -16.150 -16.159 1.00 3.21 H new ATOM 425 N SER A 29 -0.820 -14.469 -15.773 1.00 12.34 N ATOM 426 CA SER A 29 -2.266 -14.463 -15.959 1.00 14.40 C ATOM 427 C SER A 29 -2.795 -13.035 -16.058 1.00 14.01 C ATOM 428 O SER A 29 -3.938 -12.758 -15.696 1.00 51.13 O ATOM 429 CB SER A 29 -2.954 -15.194 -14.804 1.00 63.35 C ATOM 430 OG SER A 29 -4.239 -15.654 -15.185 1.00 40.02 O ATOM 0 H SER A 29 -0.503 -14.009 -14.920 1.00 12.34 H new ATOM 0 HA SER A 29 -2.489 -14.981 -16.892 1.00 14.40 H new ATOM 0 HB2 SER A 29 -2.341 -16.038 -14.487 1.00 63.35 H new ATOM 0 HB3 SER A 29 -3.043 -14.525 -13.948 1.00 63.35 H new ATOM 0 HG SER A 29 -4.762 -14.905 -15.540 1.00 40.02 H new ATOM 436 N GLY A 30 -1.954 -12.131 -16.551 1.00 63.42 N ATOM 437 CA GLY A 30 -2.353 -10.743 -16.689 1.00 72.13 C ATOM 438 C GLY A 30 -2.816 -10.410 -18.094 1.00 35.03 C ATOM 439 O GLY A 30 -2.853 -9.243 -18.482 1.00 71.45 O ATOM 0 H GLY A 30 -1.003 -12.336 -16.857 1.00 63.42 H new ATOM 0 HA2 GLY A 30 -3.156 -10.527 -15.984 1.00 72.13 H new ATOM 0 HA3 GLY A 30 -1.515 -10.099 -16.424 1.00 72.13 H new ATOM 443 N GLY A 31 -3.170 -11.439 -18.858 1.00 52.23 N ATOM 444 CA GLY A 31 -3.627 -11.229 -20.220 1.00 2.33 C ATOM 445 C GLY A 31 -5.031 -10.661 -20.279 1.00 41.22 C ATOM 446 O GLY A 31 -5.422 -10.061 -21.280 1.00 72.32 O ATOM 0 H GLY A 31 -3.149 -12.414 -18.559 1.00 52.23 H new ATOM 0 HA2 GLY A 31 -2.942 -10.551 -20.729 1.00 2.33 H new ATOM 0 HA3 GLY A 31 -3.598 -12.176 -20.760 1.00 2.33 H new ATOM 450 N GLN A 32 -5.791 -10.851 -19.205 1.00 64.13 N ATOM 451 CA GLN A 32 -7.160 -10.355 -19.141 1.00 52.04 C ATOM 452 C GLN A 32 -7.255 -9.133 -18.234 1.00 23.15 C ATOM 453 O GLN A 32 -8.330 -8.562 -18.056 1.00 72.24 O ATOM 454 CB GLN A 32 -8.100 -11.452 -18.639 1.00 24.53 C ATOM 455 CG GLN A 32 -8.304 -12.582 -19.636 1.00 14.35 C ATOM 456 CD GLN A 32 -9.507 -12.358 -20.532 1.00 24.44 C ATOM 457 OE1 GLN A 32 -10.251 -11.392 -20.362 1.00 45.23 O ATOM 458 NE2 GLN A 32 -9.703 -13.253 -21.493 1.00 35.44 N ATOM 0 H GLN A 32 -5.482 -11.345 -18.368 1.00 64.13 H new ATOM 0 HA GLN A 32 -7.460 -10.062 -20.147 1.00 52.04 H new ATOM 0 HB2 GLN A 32 -7.702 -11.864 -17.712 1.00 24.53 H new ATOM 0 HB3 GLN A 32 -9.067 -11.009 -18.401 1.00 24.53 H new ATOM 0 HG2 GLN A 32 -7.411 -12.684 -20.252 1.00 14.35 H new ATOM 0 HG3 GLN A 32 -8.428 -13.521 -19.096 1.00 14.35 H new ATOM 0 HE21 GLN A 32 -9.061 -14.038 -21.597 1.00 35.44 H new ATOM 0 HE22 GLN A 32 -10.496 -13.155 -22.127 1.00 35.44 H new ATOM 467 N GLU A 33 -6.122 -8.738 -17.661 1.00 23.31 N ATOM 468 CA GLU A 33 -6.078 -7.585 -16.770 1.00 55.42 C ATOM 469 C GLU A 33 -6.355 -6.295 -17.537 1.00 50.41 C ATOM 470 O GLU A 33 -6.088 -6.204 -18.735 1.00 11.12 O ATOM 471 CB GLU A 33 -4.717 -7.497 -16.078 1.00 64.41 C ATOM 472 CG GLU A 33 -4.642 -6.415 -15.015 1.00 14.51 C ATOM 473 CD GLU A 33 -3.524 -6.651 -14.018 1.00 51.15 C ATOM 474 OE1 GLU A 33 -3.562 -7.683 -13.317 1.00 62.43 O ATOM 475 OE2 GLU A 33 -2.611 -5.803 -13.941 1.00 3.45 O ATOM 0 H GLU A 33 -5.223 -9.200 -17.798 1.00 23.31 H new ATOM 0 HA GLU A 33 -6.853 -7.713 -16.014 1.00 55.42 H new ATOM 0 HB2 GLU A 33 -4.489 -8.460 -15.621 1.00 64.41 H new ATOM 0 HB3 GLU A 33 -3.949 -7.311 -16.829 1.00 64.41 H new ATOM 0 HG2 GLU A 33 -4.496 -5.448 -15.496 1.00 14.51 H new ATOM 0 HG3 GLU A 33 -5.593 -6.366 -14.484 1.00 14.51 H new TER 482 GLU A 33