USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 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+ -171:sc= -0.081 (180deg=-0.194) 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 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 97:sc= 0.0486 USER MOD Single : A 28 SER OG : rot -39:sc= 0.48 USER MOD Single : A 29 SER OG : rot -52:sc= 0.529 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.763 0.786 -1.064 1.00 3.34 N ATOM 2 CA GLY A 1 1.692 -0.305 -0.835 1.00 71.43 C ATOM 3 C GLY A 1 1.391 -1.513 -1.701 1.00 3.11 C ATOM 4 O GLY A 1 2.258 -2.359 -1.922 1.00 0.14 O ATOM 0 H1 GLY A 1 1.097 1.636 -0.567 1.00 3.34 H new ATOM 0 H2 GLY A 1 0.703 0.982 -2.084 1.00 3.34 H new ATOM 0 H3 GLY A 1 -0.177 0.522 -0.706 1.00 3.34 H new ATOM 0 HA2 GLY A 1 2.707 0.038 -1.035 1.00 71.43 H new ATOM 0 HA3 GLY A 1 1.655 -0.596 0.215 1.00 71.43 H new ATOM 8 N PHE A 2 0.159 -1.595 -2.192 1.00 20.14 N ATOM 9 CA PHE A 2 -0.255 -2.710 -3.036 1.00 1.31 C ATOM 10 C PHE A 2 0.525 -2.718 -4.347 1.00 41.43 C ATOM 11 O PHE A 2 0.516 -3.705 -5.082 1.00 72.33 O ATOM 12 CB PHE A 2 -1.756 -2.630 -3.323 1.00 22.25 C ATOM 13 CG PHE A 2 -2.608 -3.166 -2.208 1.00 71.31 C ATOM 14 CD1 PHE A 2 -2.734 -4.532 -2.010 1.00 2.13 C ATOM 15 CD2 PHE A 2 -3.283 -2.305 -1.358 1.00 52.25 C ATOM 16 CE1 PHE A 2 -3.518 -5.028 -0.985 1.00 52.45 C ATOM 17 CE2 PHE A 2 -4.069 -2.795 -0.332 1.00 43.21 C ATOM 18 CZ PHE A 2 -4.185 -4.158 -0.145 1.00 34.11 C ATOM 0 H PHE A 2 -0.570 -0.903 -2.020 1.00 20.14 H new ATOM 0 HA PHE A 2 -0.043 -3.636 -2.502 1.00 1.31 H new ATOM 0 HB2 PHE A 2 -2.027 -1.591 -3.510 1.00 22.25 H new ATOM 0 HB3 PHE A 2 -1.974 -3.185 -4.235 1.00 22.25 H new ATOM 0 HD1 PHE A 2 -2.214 -5.217 -2.664 1.00 2.13 H new ATOM 0 HD2 PHE A 2 -3.194 -1.238 -1.499 1.00 52.25 H new ATOM 0 HE1 PHE A 2 -3.609 -6.095 -0.841 1.00 52.45 H new ATOM 0 HE2 PHE A 2 -4.591 -2.113 0.322 1.00 43.21 H new ATOM 0 HZ PHE A 2 -4.797 -4.543 0.657 1.00 34.11 H new ATOM 28 N PHE A 3 1.199 -1.609 -4.634 1.00 42.05 N ATOM 29 CA PHE A 3 1.984 -1.486 -5.858 1.00 34.33 C ATOM 30 C PHE A 3 3.478 -1.555 -5.555 1.00 34.10 C ATOM 31 O PHE A 3 4.297 -1.733 -6.456 1.00 33.31 O ATOM 32 CB PHE A 3 1.656 -0.172 -6.569 1.00 71.03 C ATOM 33 CG PHE A 3 2.145 -0.121 -7.989 1.00 12.35 C ATOM 34 CD1 PHE A 3 1.414 -0.709 -9.009 1.00 5.34 C ATOM 35 CD2 PHE A 3 3.335 0.515 -8.302 1.00 42.35 C ATOM 36 CE1 PHE A 3 1.861 -0.663 -10.316 1.00 4.12 C ATOM 37 CE2 PHE A 3 3.787 0.565 -9.608 1.00 32.43 C ATOM 38 CZ PHE A 3 3.050 -0.026 -10.615 1.00 73.34 C ATOM 0 H PHE A 3 1.218 -0.783 -4.036 1.00 42.05 H new ATOM 0 HA PHE A 3 1.725 -2.319 -6.512 1.00 34.33 H new ATOM 0 HB2 PHE A 3 0.576 -0.022 -6.559 1.00 71.03 H new ATOM 0 HB3 PHE A 3 2.097 0.654 -6.011 1.00 71.03 H new ATOM 0 HD1 PHE A 3 0.484 -1.209 -8.780 1.00 5.34 H new ATOM 0 HD2 PHE A 3 3.916 0.977 -7.518 1.00 42.35 H new ATOM 0 HE1 PHE A 3 1.282 -1.124 -11.102 1.00 4.12 H new ATOM 0 HE2 PHE A 3 4.715 1.066 -9.840 1.00 32.43 H new ATOM 0 HZ PHE A 3 3.403 0.010 -11.635 1.00 73.34 H new ATOM 48 N ALA A 4 3.824 -1.412 -4.280 1.00 0.30 N ATOM 49 CA ALA A 4 5.218 -1.459 -3.857 1.00 42.23 C ATOM 50 C ALA A 4 5.453 -2.592 -2.865 1.00 31.34 C ATOM 51 O ALA A 4 6.461 -2.613 -2.157 1.00 60.01 O ATOM 52 CB ALA A 4 5.630 -0.127 -3.248 1.00 1.03 C ATOM 0 H ALA A 4 3.158 -1.263 -3.522 1.00 0.30 H new ATOM 0 HA ALA A 4 5.833 -1.649 -4.737 1.00 42.23 H new ATOM 0 HB1 ALA A 4 6.673 -0.177 -2.937 1.00 1.03 H new ATOM 0 HB2 ALA A 4 5.509 0.664 -3.988 1.00 1.03 H new ATOM 0 HB3 ALA A 4 5.003 0.087 -2.383 1.00 1.03 H new ATOM 58 N LEU A 5 4.517 -3.533 -2.816 1.00 74.43 N ATOM 59 CA LEU A 5 4.621 -4.671 -1.909 1.00 2.10 C ATOM 60 C LEU A 5 5.582 -5.720 -2.460 1.00 32.14 C ATOM 61 O LEU A 5 6.029 -6.608 -1.733 1.00 44.12 O ATOM 62 CB LEU A 5 3.243 -5.295 -1.680 1.00 42.54 C ATOM 63 CG LEU A 5 3.183 -6.435 -0.664 1.00 31.13 C ATOM 64 CD1 LEU A 5 3.548 -7.757 -1.322 1.00 14.31 C ATOM 65 CD2 LEU A 5 4.106 -6.150 0.512 1.00 34.44 C ATOM 0 H LEU A 5 3.677 -3.531 -3.394 1.00 74.43 H new ATOM 0 HA LEU A 5 5.012 -4.311 -0.957 1.00 2.10 H new ATOM 0 HB2 LEU A 5 2.560 -4.510 -1.356 1.00 42.54 H new ATOM 0 HB3 LEU A 5 2.871 -5.666 -2.635 1.00 42.54 H new ATOM 0 HG LEU A 5 2.162 -6.509 -0.290 1.00 31.13 H new ATOM 0 HD11 LEU A 5 3.500 -8.557 -0.583 1.00 14.31 H new ATOM 0 HD12 LEU A 5 2.847 -7.967 -2.130 1.00 14.31 H new ATOM 0 HD13 LEU A 5 4.559 -7.696 -1.725 1.00 14.31 H new ATOM 0 HD21 LEU A 5 4.051 -6.972 1.226 1.00 34.44 H new ATOM 0 HD22 LEU A 5 5.131 -6.049 0.154 1.00 34.44 H new ATOM 0 HD23 LEU A 5 3.799 -5.225 1.000 1.00 34.44 H new ATOM 77 N ILE A 6 5.896 -5.610 -3.746 1.00 75.31 N ATOM 78 CA ILE A 6 6.806 -6.547 -4.393 1.00 34.44 C ATOM 79 C ILE A 6 8.216 -6.424 -3.826 1.00 10.30 C ATOM 80 O ILE A 6 8.822 -7.400 -3.384 1.00 11.02 O ATOM 81 CB ILE A 6 6.855 -6.324 -5.916 1.00 20.44 C ATOM 82 CG1 ILE A 6 5.760 -7.139 -6.608 1.00 42.31 C ATOM 83 CG2 ILE A 6 8.225 -6.697 -6.461 1.00 63.24 C ATOM 84 CD1 ILE A 6 4.440 -7.126 -5.870 1.00 53.14 C ATOM 0 H ILE A 6 5.534 -4.881 -4.361 1.00 75.31 H new ATOM 0 HA ILE A 6 6.423 -7.548 -4.193 1.00 34.44 H new ATOM 0 HB ILE A 6 6.679 -5.268 -6.120 1.00 20.44 H new ATOM 0 HG12 ILE A 6 5.608 -6.748 -7.614 1.00 42.31 H new ATOM 0 HG13 ILE A 6 6.098 -8.170 -6.714 1.00 42.31 H new ATOM 0 HG21 ILE A 6 8.245 -6.534 -7.539 1.00 63.24 H new ATOM 0 HG22 ILE A 6 8.986 -6.078 -5.987 1.00 63.24 H new ATOM 0 HG23 ILE A 6 8.427 -7.747 -6.249 1.00 63.24 H new ATOM 0 HD11 ILE A 6 3.711 -7.724 -6.418 1.00 53.14 H new ATOM 0 HD12 ILE A 6 4.577 -7.544 -4.873 1.00 53.14 H new ATOM 0 HD13 ILE A 6 4.080 -6.101 -5.787 1.00 53.14 H new ATOM 96 N PRO A 7 8.752 -5.194 -3.837 1.00 22.32 N ATOM 97 CA PRO A 7 10.097 -4.913 -3.325 1.00 52.32 C ATOM 98 C PRO A 7 10.179 -5.041 -1.808 1.00 75.50 C ATOM 99 O PRO A 7 11.247 -5.298 -1.253 1.00 20.12 O ATOM 100 CB PRO A 7 10.343 -3.464 -3.753 1.00 14.41 C ATOM 101 CG PRO A 7 8.982 -2.870 -3.881 1.00 21.41 C ATOM 102 CD PRO A 7 8.087 -3.984 -4.349 1.00 30.53 C ATOM 0 HA PRO A 7 10.835 -5.617 -3.709 1.00 52.32 H new ATOM 0 HB2 PRO A 7 10.940 -2.929 -3.015 1.00 14.41 H new ATOM 0 HB3 PRO A 7 10.886 -3.417 -4.697 1.00 14.41 H new ATOM 0 HG2 PRO A 7 8.640 -2.469 -2.927 1.00 21.41 H new ATOM 0 HG3 PRO A 7 8.982 -2.044 -4.592 1.00 21.41 H new ATOM 0 HD2 PRO A 7 7.077 -3.882 -3.952 1.00 30.53 H new ATOM 0 HD3 PRO A 7 8.002 -4.002 -5.436 1.00 30.53 H new ATOM 110 N LYS A 8 9.043 -4.862 -1.142 1.00 21.24 N ATOM 111 CA LYS A 8 8.985 -4.960 0.312 1.00 72.00 C ATOM 112 C LYS A 8 8.814 -6.410 0.753 1.00 24.14 C ATOM 113 O LYS A 8 9.147 -6.767 1.884 1.00 74.50 O ATOM 114 CB LYS A 8 7.833 -4.112 0.855 1.00 14.20 C ATOM 115 CG LYS A 8 7.313 -4.583 2.202 1.00 12.12 C ATOM 116 CD LYS A 8 8.357 -4.413 3.293 1.00 33.11 C ATOM 117 CE LYS A 8 8.438 -2.970 3.767 1.00 44.04 C ATOM 118 NZ LYS A 8 7.491 -2.698 4.883 1.00 53.14 N ATOM 0 H LYS A 8 8.150 -4.648 -1.586 1.00 21.24 H new ATOM 0 HA LYS A 8 9.926 -4.585 0.714 1.00 72.00 H new ATOM 0 HB2 LYS A 8 8.165 -3.078 0.945 1.00 14.20 H new ATOM 0 HB3 LYS A 8 7.015 -4.123 0.135 1.00 14.20 H new ATOM 0 HG2 LYS A 8 6.417 -4.021 2.464 1.00 12.12 H new ATOM 0 HG3 LYS A 8 7.023 -5.632 2.135 1.00 12.12 H new ATOM 0 HD2 LYS A 8 8.113 -5.061 4.135 1.00 33.11 H new ATOM 0 HD3 LYS A 8 9.331 -4.729 2.919 1.00 33.11 H new ATOM 0 HE2 LYS A 8 9.455 -2.751 4.093 1.00 44.04 H new ATOM 0 HE3 LYS A 8 8.219 -2.302 2.934 1.00 44.04 H new ATOM 0 HZ1 LYS A 8 7.577 -1.704 5.177 1.00 53.14 H new ATOM 0 HZ2 LYS A 8 6.518 -2.882 4.565 1.00 53.14 H new ATOM 0 HZ3 LYS A 8 7.715 -3.318 5.688 1.00 53.14 H new ATOM 132 N ILE A 9 8.297 -7.240 -0.146 1.00 33.45 N ATOM 133 CA ILE A 9 8.085 -8.652 0.151 1.00 3.34 C ATOM 134 C ILE A 9 9.399 -9.343 0.499 1.00 23.11 C ATOM 135 O ILE A 9 9.439 -10.228 1.354 1.00 21.22 O ATOM 136 CB ILE A 9 7.431 -9.385 -1.035 1.00 13.45 C ATOM 137 CG1 ILE A 9 6.354 -10.350 -0.534 1.00 65.32 C ATOM 138 CG2 ILE A 9 8.483 -10.128 -1.843 1.00 71.54 C ATOM 139 CD1 ILE A 9 6.909 -11.519 0.250 1.00 13.13 C ATOM 0 H ILE A 9 8.017 -6.960 -1.086 1.00 33.45 H new ATOM 0 HA ILE A 9 7.415 -8.697 1.009 1.00 3.34 H new ATOM 0 HB ILE A 9 6.958 -8.648 -1.684 1.00 13.45 H new ATOM 0 HG12 ILE A 9 5.651 -9.803 0.094 1.00 65.32 H new ATOM 0 HG13 ILE A 9 5.792 -10.729 -1.387 1.00 65.32 H new ATOM 0 HG21 ILE A 9 8.005 -10.641 -2.678 1.00 71.54 H new ATOM 0 HG22 ILE A 9 9.217 -9.418 -2.225 1.00 71.54 H new ATOM 0 HG23 ILE A 9 8.982 -10.858 -1.206 1.00 71.54 H new ATOM 0 HD11 ILE A 9 6.090 -12.161 0.574 1.00 13.13 H new ATOM 0 HD12 ILE A 9 7.590 -12.090 -0.381 1.00 13.13 H new ATOM 0 HD13 ILE A 9 7.447 -11.149 1.123 1.00 13.13 H new ATOM 151 N ILE A 10 10.472 -8.932 -0.168 1.00 63.11 N ATOM 152 CA ILE A 10 11.789 -9.510 0.073 1.00 53.13 C ATOM 153 C ILE A 10 12.577 -8.681 1.081 1.00 41.44 C ATOM 154 O ILE A 10 13.520 -9.171 1.702 1.00 74.51 O ATOM 155 CB ILE A 10 12.601 -9.622 -1.231 1.00 4.32 C ATOM 156 CG1 ILE A 10 11.838 -10.453 -2.264 1.00 20.23 C ATOM 157 CG2 ILE A 10 13.966 -10.234 -0.953 1.00 71.52 C ATOM 158 CD1 ILE A 10 11.374 -11.793 -1.737 1.00 34.01 C ATOM 0 H ILE A 10 10.456 -8.201 -0.879 1.00 63.11 H new ATOM 0 HA ILE A 10 11.627 -10.509 0.477 1.00 53.13 H new ATOM 0 HB ILE A 10 12.749 -8.621 -1.637 1.00 4.32 H new ATOM 0 HG12 ILE A 10 10.972 -9.887 -2.606 1.00 20.23 H new ATOM 0 HG13 ILE A 10 12.477 -10.614 -3.132 1.00 20.23 H new ATOM 0 HG21 ILE A 10 14.528 -10.307 -1.884 1.00 71.52 H new ATOM 0 HG22 ILE A 10 14.510 -9.605 -0.249 1.00 71.52 H new ATOM 0 HG23 ILE A 10 13.839 -11.229 -0.527 1.00 71.52 H new ATOM 0 HD11 ILE A 10 10.841 -12.328 -2.523 1.00 34.01 H new ATOM 0 HD12 ILE A 10 12.237 -12.378 -1.421 1.00 34.01 H new ATOM 0 HD13 ILE A 10 10.709 -11.639 -0.887 1.00 34.01 H new ATOM 170 N SER A 11 12.184 -7.421 1.239 1.00 14.10 N ATOM 171 CA SER A 11 12.855 -6.522 2.171 1.00 54.24 C ATOM 172 C SER A 11 12.982 -7.164 3.549 1.00 55.51 C ATOM 173 O SER A 11 13.992 -6.998 4.232 1.00 11.12 O ATOM 174 CB SER A 11 12.089 -5.201 2.279 1.00 65.43 C ATOM 175 OG SER A 11 12.295 -4.595 3.543 1.00 34.21 O ATOM 0 H SER A 11 11.405 -7.000 0.734 1.00 14.10 H new ATOM 0 HA SER A 11 13.856 -6.323 1.789 1.00 54.24 H new ATOM 0 HB2 SER A 11 12.414 -4.523 1.490 1.00 65.43 H new ATOM 0 HB3 SER A 11 11.025 -5.381 2.127 1.00 65.43 H new ATOM 0 HG SER A 11 11.797 -3.752 3.587 1.00 34.21 H new ATOM 181 N SER A 12 11.948 -7.897 3.951 1.00 43.14 N ATOM 182 CA SER A 12 11.941 -8.561 5.249 1.00 61.13 C ATOM 183 C SER A 12 12.555 -9.954 5.150 1.00 65.14 C ATOM 184 O SER A 12 13.660 -10.209 5.630 1.00 31.13 O ATOM 185 CB SER A 12 10.513 -8.659 5.788 1.00 54.54 C ATOM 186 OG SER A 12 10.263 -7.655 6.756 1.00 3.32 O ATOM 0 H SER A 12 11.105 -8.046 3.396 1.00 43.14 H new ATOM 0 HA SER A 12 12.542 -7.966 5.937 1.00 61.13 H new ATOM 0 HB2 SER A 12 9.803 -8.561 4.966 1.00 54.54 H new ATOM 0 HB3 SER A 12 10.355 -9.643 6.230 1.00 54.54 H new ATOM 0 HG SER A 12 9.343 -7.738 7.084 1.00 3.32 H new ATOM 192 N PRO A 13 11.823 -10.879 4.511 1.00 43.43 N ATOM 193 CA PRO A 13 12.275 -12.262 4.332 1.00 2.32 C ATOM 194 C PRO A 13 13.442 -12.369 3.356 1.00 75.02 C ATOM 195 O PRO A 13 13.974 -11.358 2.895 1.00 74.33 O ATOM 196 CB PRO A 13 11.040 -12.969 3.769 1.00 13.33 C ATOM 197 CG PRO A 13 10.256 -11.890 3.105 1.00 14.02 C ATOM 198 CD PRO A 13 10.498 -10.645 3.913 1.00 40.23 C ATOM 0 HA PRO A 13 12.643 -12.694 5.263 1.00 2.32 H new ATOM 0 HB2 PRO A 13 11.319 -13.749 3.061 1.00 13.33 H new ATOM 0 HB3 PRO A 13 10.463 -13.448 4.560 1.00 13.33 H new ATOM 0 HG2 PRO A 13 10.577 -11.753 2.072 1.00 14.02 H new ATOM 0 HG3 PRO A 13 9.195 -12.138 3.079 1.00 14.02 H new ATOM 0 HD2 PRO A 13 10.491 -9.752 3.288 1.00 40.23 H new ATOM 0 HD3 PRO A 13 9.732 -10.506 4.676 1.00 40.23 H new ATOM 206 N LEU A 14 13.835 -13.599 3.044 1.00 75.10 N ATOM 207 CA LEU A 14 14.939 -13.839 2.121 1.00 55.40 C ATOM 208 C LEU A 14 14.576 -14.919 1.107 1.00 21.23 C ATOM 209 O LEU A 14 15.351 -15.845 0.867 1.00 23.25 O ATOM 210 CB LEU A 14 16.195 -14.247 2.892 1.00 34.53 C ATOM 211 CG LEU A 14 17.523 -13.739 2.330 1.00 34.04 C ATOM 212 CD1 LEU A 14 17.861 -14.453 1.031 1.00 20.52 C ATOM 213 CD2 LEU A 14 17.469 -12.234 2.115 1.00 42.50 C ATOM 0 H LEU A 14 13.406 -14.446 3.417 1.00 75.10 H new ATOM 0 HA LEU A 14 15.137 -12.913 1.582 1.00 55.40 H new ATOM 0 HB2 LEU A 14 16.098 -13.892 3.918 1.00 34.53 H new ATOM 0 HB3 LEU A 14 16.234 -15.336 2.934 1.00 34.53 H new ATOM 0 HG LEU A 14 18.309 -13.955 3.054 1.00 34.04 H new ATOM 0 HD11 LEU A 14 18.809 -14.078 0.646 1.00 20.52 H new ATOM 0 HD12 LEU A 14 17.942 -15.524 1.215 1.00 20.52 H new ATOM 0 HD13 LEU A 14 17.074 -14.269 0.299 1.00 20.52 H new ATOM 0 HD21 LEU A 14 18.422 -11.889 1.715 1.00 42.50 H new ATOM 0 HD22 LEU A 14 16.672 -11.995 1.411 1.00 42.50 H new ATOM 0 HD23 LEU A 14 17.274 -11.737 3.065 1.00 42.50 H new ATOM 225 N PHE A 15 13.394 -14.794 0.513 1.00 0.53 N ATOM 226 CA PHE A 15 12.929 -15.759 -0.476 1.00 0.20 C ATOM 227 C PHE A 15 13.052 -15.193 -1.888 1.00 4.13 C ATOM 228 O PHE A 15 12.544 -15.772 -2.848 1.00 64.21 O ATOM 229 CB PHE A 15 11.476 -16.149 -0.196 1.00 2.43 C ATOM 230 CG PHE A 15 10.523 -15.726 -1.277 1.00 10.13 C ATOM 231 CD1 PHE A 15 9.977 -14.452 -1.278 1.00 60.42 C ATOM 232 CD2 PHE A 15 10.173 -16.602 -2.292 1.00 2.23 C ATOM 233 CE1 PHE A 15 9.099 -14.061 -2.271 1.00 60.43 C ATOM 234 CE2 PHE A 15 9.296 -16.216 -3.288 1.00 30.21 C ATOM 235 CZ PHE A 15 8.759 -14.944 -3.278 1.00 41.11 C ATOM 0 H PHE A 15 12.740 -14.033 0.700 1.00 0.53 H new ATOM 0 HA PHE A 15 13.557 -16.647 -0.403 1.00 0.20 H new ATOM 0 HB2 PHE A 15 11.416 -17.230 -0.072 1.00 2.43 H new ATOM 0 HB3 PHE A 15 11.164 -15.702 0.748 1.00 2.43 H new ATOM 0 HD1 PHE A 15 10.241 -13.757 -0.494 1.00 60.42 H new ATOM 0 HD2 PHE A 15 10.590 -17.598 -2.305 1.00 2.23 H new ATOM 0 HE1 PHE A 15 8.679 -13.066 -2.260 1.00 60.43 H new ATOM 0 HE2 PHE A 15 9.031 -16.909 -4.073 1.00 30.21 H new ATOM 0 HZ PHE A 15 8.074 -14.640 -4.056 1.00 41.11 H new ATOM 245 N LYS A 16 13.730 -14.056 -2.006 1.00 24.41 N ATOM 246 CA LYS A 16 13.923 -13.410 -3.299 1.00 35.42 C ATOM 247 C LYS A 16 14.305 -14.431 -4.366 1.00 30.33 C ATOM 248 O LYS A 16 14.009 -14.251 -5.547 1.00 72.24 O ATOM 249 CB LYS A 16 15.004 -12.333 -3.198 1.00 5.21 C ATOM 250 CG LYS A 16 15.971 -12.548 -2.046 1.00 44.44 C ATOM 251 CD LYS A 16 16.765 -13.832 -2.217 1.00 42.00 C ATOM 252 CE LYS A 16 18.242 -13.618 -1.924 1.00 1.54 C ATOM 253 NZ LYS A 16 18.964 -13.050 -3.096 1.00 71.42 N ATOM 0 H LYS A 16 14.155 -13.563 -1.221 1.00 24.41 H new ATOM 0 HA LYS A 16 12.981 -12.944 -3.588 1.00 35.42 H new ATOM 0 HB2 LYS A 16 15.565 -12.305 -4.132 1.00 5.21 H new ATOM 0 HB3 LYS A 16 14.526 -11.360 -3.084 1.00 5.21 H new ATOM 0 HG2 LYS A 16 16.655 -11.702 -1.981 1.00 44.44 H new ATOM 0 HG3 LYS A 16 15.418 -12.583 -1.107 1.00 44.44 H new ATOM 0 HD2 LYS A 16 16.368 -14.598 -1.551 1.00 42.00 H new ATOM 0 HD3 LYS A 16 16.645 -14.202 -3.235 1.00 42.00 H new ATOM 0 HE2 LYS A 16 18.350 -12.947 -1.071 1.00 1.54 H new ATOM 0 HE3 LYS A 16 18.697 -14.567 -1.642 1.00 1.54 H new ATOM 0 HZ1 LYS A 16 19.967 -12.919 -2.856 1.00 71.42 H new ATOM 0 HZ2 LYS A 16 18.883 -13.702 -3.903 1.00 71.42 H new ATOM 0 HZ3 LYS A 16 18.546 -12.132 -3.350 1.00 71.42 H new ATOM 267 N THR A 17 14.964 -15.505 -3.942 1.00 32.44 N ATOM 268 CA THR A 17 15.386 -16.555 -4.860 1.00 62.11 C ATOM 269 C THR A 17 14.191 -17.167 -5.582 1.00 64.32 C ATOM 270 O THR A 17 14.239 -17.407 -6.790 1.00 14.14 O ATOM 271 CB THR A 17 16.153 -17.670 -4.125 1.00 4.04 C ATOM 272 OG1 THR A 17 16.906 -18.448 -5.062 1.00 51.34 O ATOM 273 CG2 THR A 17 15.196 -18.573 -3.362 1.00 21.23 C ATOM 0 H THR A 17 15.217 -15.670 -2.968 1.00 32.44 H new ATOM 0 HA THR A 17 16.048 -16.089 -5.589 1.00 62.11 H new ATOM 0 HB THR A 17 16.833 -17.203 -3.413 1.00 4.04 H new ATOM 0 HG1 THR A 17 17.392 -19.154 -4.586 1.00 51.34 H new ATOM 0 HG21 THR A 17 15.761 -19.353 -2.851 1.00 21.23 H new ATOM 0 HG22 THR A 17 14.646 -17.983 -2.628 1.00 21.23 H new ATOM 0 HG23 THR A 17 14.494 -19.031 -4.059 1.00 21.23 H new ATOM 281 N LEU A 18 13.121 -17.418 -4.837 1.00 53.00 N ATOM 282 CA LEU A 18 11.912 -18.002 -5.407 1.00 35.20 C ATOM 283 C LEU A 18 10.968 -16.916 -5.912 1.00 52.43 C ATOM 284 O LEU A 18 10.021 -17.194 -6.650 1.00 22.14 O ATOM 285 CB LEU A 18 11.200 -18.868 -4.366 1.00 11.23 C ATOM 286 CG LEU A 18 11.060 -20.351 -4.709 1.00 33.32 C ATOM 287 CD1 LEU A 18 10.781 -21.165 -3.455 1.00 30.23 C ATOM 288 CD2 LEU A 18 9.958 -20.559 -5.737 1.00 54.14 C ATOM 0 H LEU A 18 13.066 -17.226 -3.837 1.00 53.00 H new ATOM 0 HA LEU A 18 12.204 -18.626 -6.252 1.00 35.20 H new ATOM 0 HB2 LEU A 18 11.739 -18.783 -3.422 1.00 11.23 H new ATOM 0 HB3 LEU A 18 10.203 -18.458 -4.202 1.00 11.23 H new ATOM 0 HG LEU A 18 12.001 -20.695 -5.139 1.00 33.32 H new ATOM 0 HD11 LEU A 18 10.684 -22.218 -3.719 1.00 30.23 H new ATOM 0 HD12 LEU A 18 11.603 -21.041 -2.750 1.00 30.23 H new ATOM 0 HD13 LEU A 18 9.855 -20.820 -2.996 1.00 30.23 H new ATOM 0 HD21 LEU A 18 9.873 -21.621 -5.969 1.00 54.14 H new ATOM 0 HD22 LEU A 18 9.012 -20.198 -5.334 1.00 54.14 H new ATOM 0 HD23 LEU A 18 10.199 -20.007 -6.646 1.00 54.14 H new ATOM 300 N LEU A 19 11.233 -15.677 -5.513 1.00 12.30 N ATOM 301 CA LEU A 19 10.408 -14.547 -5.927 1.00 45.52 C ATOM 302 C LEU A 19 10.296 -14.483 -7.447 1.00 13.20 C ATOM 303 O LEU A 19 9.223 -14.217 -7.989 1.00 42.32 O ATOM 304 CB LEU A 19 10.995 -13.239 -5.393 1.00 3.14 C ATOM 305 CG LEU A 19 10.139 -11.988 -5.591 1.00 73.04 C ATOM 306 CD1 LEU A 19 8.978 -11.975 -4.609 1.00 54.44 C ATOM 307 CD2 LEU A 19 10.985 -10.732 -5.437 1.00 75.43 C ATOM 0 H LEU A 19 12.012 -15.429 -4.903 1.00 12.30 H new ATOM 0 HA LEU A 19 9.410 -14.687 -5.512 1.00 45.52 H new ATOM 0 HB2 LEU A 19 11.186 -13.359 -4.327 1.00 3.14 H new ATOM 0 HB3 LEU A 19 11.960 -13.074 -5.873 1.00 3.14 H new ATOM 0 HG LEU A 19 9.733 -12.006 -6.602 1.00 73.04 H new ATOM 0 HD11 LEU A 19 8.380 -11.077 -4.765 1.00 54.44 H new ATOM 0 HD12 LEU A 19 8.357 -12.857 -4.768 1.00 54.44 H new ATOM 0 HD13 LEU A 19 9.364 -11.982 -3.590 1.00 54.44 H new ATOM 0 HD21 LEU A 19 10.359 -9.852 -5.581 1.00 75.43 H new ATOM 0 HD22 LEU A 19 11.421 -10.707 -4.438 1.00 75.43 H new ATOM 0 HD23 LEU A 19 11.782 -10.736 -6.181 1.00 75.43 H new ATOM 319 N SER A 20 11.409 -14.731 -8.129 1.00 5.12 N ATOM 320 CA SER A 20 11.436 -14.700 -9.586 1.00 63.24 C ATOM 321 C SER A 20 10.592 -15.829 -10.169 1.00 72.31 C ATOM 322 O SER A 20 10.140 -15.755 -11.312 1.00 23.55 O ATOM 323 CB SER A 20 12.875 -14.810 -10.094 1.00 24.54 C ATOM 324 OG SER A 20 13.461 -13.529 -10.249 1.00 71.42 O ATOM 0 H SER A 20 12.305 -14.956 -7.696 1.00 5.12 H new ATOM 0 HA SER A 20 11.015 -13.749 -9.912 1.00 63.24 H new ATOM 0 HB2 SER A 20 13.466 -15.402 -9.395 1.00 24.54 H new ATOM 0 HB3 SER A 20 12.888 -15.337 -11.048 1.00 24.54 H new ATOM 0 HG SER A 20 14.381 -13.627 -10.573 1.00 71.42 H new ATOM 330 N ALA A 21 10.383 -16.874 -9.375 1.00 31.13 N ATOM 331 CA ALA A 21 9.592 -18.018 -9.810 1.00 34.34 C ATOM 332 C ALA A 21 8.110 -17.801 -9.523 1.00 75.53 C ATOM 333 O ALA A 21 7.255 -18.101 -10.358 1.00 4.22 O ATOM 334 CB ALA A 21 10.082 -19.288 -9.130 1.00 61.21 C ATOM 0 H ALA A 21 10.751 -16.952 -8.427 1.00 31.13 H new ATOM 0 HA ALA A 21 9.715 -18.125 -10.888 1.00 34.34 H new ATOM 0 HB1 ALA A 21 9.482 -20.134 -9.464 1.00 61.21 H new ATOM 0 HB2 ALA A 21 11.127 -19.459 -9.389 1.00 61.21 H new ATOM 0 HB3 ALA A 21 9.988 -19.181 -8.049 1.00 61.21 H new ATOM 340 N VAL A 22 7.811 -17.280 -8.338 1.00 13.22 N ATOM 341 CA VAL A 22 6.431 -17.023 -7.941 1.00 43.55 C ATOM 342 C VAL A 22 5.914 -15.729 -8.561 1.00 33.21 C ATOM 343 O VAL A 22 4.715 -15.573 -8.787 1.00 35.30 O ATOM 344 CB VAL A 22 6.294 -16.936 -6.410 1.00 22.12 C ATOM 345 CG1 VAL A 22 4.856 -16.633 -6.019 1.00 11.15 C ATOM 346 CG2 VAL A 22 6.772 -18.225 -5.759 1.00 20.40 C ATOM 0 H VAL A 22 8.506 -17.027 -7.635 1.00 13.22 H new ATOM 0 HA VAL A 22 5.836 -17.861 -8.304 1.00 43.55 H new ATOM 0 HB VAL A 22 6.922 -16.120 -6.052 1.00 22.12 H new ATOM 0 HG11 VAL A 22 4.779 -16.575 -4.933 1.00 11.15 H new ATOM 0 HG12 VAL A 22 4.553 -15.681 -6.455 1.00 11.15 H new ATOM 0 HG13 VAL A 22 4.204 -17.425 -6.388 1.00 11.15 H new ATOM 0 HG21 VAL A 22 6.668 -18.146 -4.677 1.00 20.40 H new ATOM 0 HG22 VAL A 22 6.172 -19.060 -6.121 1.00 20.40 H new ATOM 0 HG23 VAL A 22 7.819 -18.394 -6.012 1.00 20.40 H new ATOM 356 N GLY A 23 6.828 -14.803 -8.834 1.00 13.20 N ATOM 357 CA GLY A 23 6.444 -13.534 -9.425 1.00 63.34 C ATOM 358 C GLY A 23 6.070 -13.666 -10.888 1.00 71.23 C ATOM 359 O GLY A 23 5.299 -12.864 -11.414 1.00 15.55 O ATOM 0 H GLY A 23 7.827 -14.909 -8.657 1.00 13.20 H new ATOM 0 HA2 GLY A 23 5.600 -13.120 -8.873 1.00 63.34 H new ATOM 0 HA3 GLY A 23 7.267 -12.827 -9.326 1.00 63.34 H new ATOM 363 N SER A 24 6.619 -14.681 -11.549 1.00 14.21 N ATOM 364 CA SER A 24 6.342 -14.912 -12.962 1.00 1.12 C ATOM 365 C SER A 24 5.005 -15.624 -13.144 1.00 41.24 C ATOM 366 O SER A 24 4.308 -15.414 -14.136 1.00 51.45 O ATOM 367 CB SER A 24 7.463 -15.739 -13.594 1.00 44.41 C ATOM 368 OG SER A 24 7.553 -15.495 -14.987 1.00 70.33 O ATOM 0 H SER A 24 7.258 -15.356 -11.129 1.00 14.21 H new ATOM 0 HA SER A 24 6.289 -13.944 -13.460 1.00 1.12 H new ATOM 0 HB2 SER A 24 8.412 -15.495 -13.117 1.00 44.41 H new ATOM 0 HB3 SER A 24 7.281 -16.799 -13.418 1.00 44.41 H new ATOM 0 HG SER A 24 8.278 -16.034 -15.367 1.00 70.33 H new ATOM 374 N ALA A 25 4.654 -16.467 -12.179 1.00 64.32 N ATOM 375 CA ALA A 25 3.401 -17.209 -12.231 1.00 72.32 C ATOM 376 C ALA A 25 2.244 -16.371 -11.698 1.00 40.44 C ATOM 377 O ALA A 25 1.099 -16.533 -12.122 1.00 60.05 O ATOM 378 CB ALA A 25 3.522 -18.506 -11.444 1.00 52.30 C ATOM 0 H ALA A 25 5.220 -16.653 -11.351 1.00 64.32 H new ATOM 0 HA ALA A 25 3.192 -17.448 -13.274 1.00 72.32 H new ATOM 0 HB1 ALA A 25 2.579 -19.050 -11.492 1.00 52.30 H new ATOM 0 HB2 ALA A 25 4.316 -19.118 -11.872 1.00 52.30 H new ATOM 0 HB3 ALA A 25 3.758 -18.280 -10.404 1.00 52.30 H new ATOM 384 N LEU A 26 2.549 -15.474 -10.767 1.00 23.44 N ATOM 385 CA LEU A 26 1.534 -14.610 -10.175 1.00 2.12 C ATOM 386 C LEU A 26 1.151 -13.486 -11.132 1.00 74.01 C ATOM 387 O LEU A 26 0.059 -12.925 -11.041 1.00 11.23 O ATOM 388 CB LEU A 26 2.042 -14.022 -8.857 1.00 41.21 C ATOM 389 CG LEU A 26 1.050 -13.153 -8.083 1.00 41.45 C ATOM 390 CD1 LEU A 26 1.047 -11.733 -8.628 1.00 2.53 C ATOM 391 CD2 LEU A 26 -0.347 -13.753 -8.146 1.00 41.34 C ATOM 0 H LEU A 26 3.491 -15.326 -10.406 1.00 23.44 H new ATOM 0 HA LEU A 26 0.648 -15.213 -9.979 1.00 2.12 H new ATOM 0 HB2 LEU A 26 2.355 -14.844 -8.212 1.00 41.21 H new ATOM 0 HB3 LEU A 26 2.930 -13.426 -9.067 1.00 41.21 H new ATOM 0 HG LEU A 26 1.363 -13.120 -7.039 1.00 41.45 H new ATOM 0 HD11 LEU A 26 0.335 -11.129 -8.065 1.00 2.53 H new ATOM 0 HD12 LEU A 26 2.044 -11.304 -8.531 1.00 2.53 H new ATOM 0 HD13 LEU A 26 0.759 -11.747 -9.679 1.00 2.53 H new ATOM 0 HD21 LEU A 26 -1.040 -13.121 -7.590 1.00 41.34 H new ATOM 0 HD22 LEU A 26 -0.669 -13.817 -9.185 1.00 41.34 H new ATOM 0 HD23 LEU A 26 -0.334 -14.751 -7.708 1.00 41.34 H new ATOM 403 N SER A 27 2.055 -13.164 -12.051 1.00 61.13 N ATOM 404 CA SER A 27 1.812 -12.106 -13.025 1.00 63.20 C ATOM 405 C SER A 27 1.385 -12.691 -14.368 1.00 31.34 C ATOM 406 O SER A 27 1.080 -11.958 -15.308 1.00 44.12 O ATOM 407 CB SER A 27 3.068 -11.251 -13.205 1.00 24.50 C ATOM 408 OG SER A 27 3.349 -10.504 -12.034 1.00 53.02 O ATOM 0 H SER A 27 2.963 -13.620 -12.142 1.00 61.13 H new ATOM 0 HA SER A 27 1.004 -11.478 -12.648 1.00 63.20 H new ATOM 0 HB2 SER A 27 3.917 -11.892 -13.444 1.00 24.50 H new ATOM 0 HB3 SER A 27 2.933 -10.574 -14.048 1.00 24.50 H new ATOM 0 HG SER A 27 4.013 -10.981 -11.494 1.00 53.02 H new ATOM 414 N SER A 28 1.365 -14.018 -14.448 1.00 40.15 N ATOM 415 CA SER A 28 0.979 -14.703 -15.676 1.00 71.23 C ATOM 416 C SER A 28 -0.539 -14.750 -15.818 1.00 54.20 C ATOM 417 O SER A 28 -1.066 -15.260 -16.807 1.00 33.14 O ATOM 418 CB SER A 28 1.548 -16.123 -15.693 1.00 71.24 C ATOM 419 OG SER A 28 1.310 -16.753 -16.940 1.00 44.15 O ATOM 0 H SER A 28 1.611 -14.639 -13.678 1.00 40.15 H new ATOM 0 HA SER A 28 1.388 -14.145 -16.518 1.00 71.23 H new ATOM 0 HB2 SER A 28 2.620 -16.091 -15.497 1.00 71.24 H new ATOM 0 HB3 SER A 28 1.095 -16.709 -14.894 1.00 71.24 H new ATOM 0 HG SER A 28 0.418 -16.510 -17.264 1.00 44.15 H new ATOM 425 N SER A 29 -1.237 -14.213 -14.822 1.00 71.11 N ATOM 426 CA SER A 29 -2.695 -14.196 -14.832 1.00 72.25 C ATOM 427 C SER A 29 -3.222 -12.765 -14.810 1.00 51.45 C ATOM 428 O SER A 29 -4.321 -12.503 -14.322 1.00 44.14 O ATOM 429 CB SER A 29 -3.244 -14.972 -13.633 1.00 61.15 C ATOM 430 OG SER A 29 -4.642 -15.169 -13.750 1.00 73.54 O ATOM 0 H SER A 29 -0.816 -13.784 -13.998 1.00 71.11 H new ATOM 0 HA SER A 29 -3.032 -14.675 -15.751 1.00 72.25 H new ATOM 0 HB2 SER A 29 -2.742 -15.937 -13.560 1.00 61.15 H new ATOM 0 HB3 SER A 29 -3.026 -14.429 -12.713 1.00 61.15 H new ATOM 0 HG SER A 29 -5.081 -14.308 -13.913 1.00 73.54 H new ATOM 436 N GLY A 30 -2.429 -11.840 -15.344 1.00 23.33 N ATOM 437 CA GLY A 30 -2.831 -10.446 -15.376 1.00 21.34 C ATOM 438 C GLY A 30 -3.098 -9.952 -16.783 1.00 74.03 C ATOM 439 O GLY A 30 -2.985 -8.759 -17.062 1.00 64.21 O ATOM 0 H GLY A 30 -1.515 -12.032 -15.755 1.00 23.33 H new ATOM 0 HA2 GLY A 30 -3.729 -10.316 -14.772 1.00 21.34 H new ATOM 0 HA3 GLY A 30 -2.051 -9.835 -14.922 1.00 21.34 H new ATOM 443 N GLY A 31 -3.454 -10.872 -17.675 1.00 23.52 N ATOM 444 CA GLY A 31 -3.731 -10.504 -19.051 1.00 25.40 C ATOM 445 C GLY A 31 -4.949 -9.612 -19.179 1.00 10.25 C ATOM 446 O GLY A 31 -5.077 -8.861 -20.145 1.00 71.23 O ATOM 0 H GLY A 31 -3.555 -11.866 -17.469 1.00 23.52 H new ATOM 0 HA2 GLY A 31 -2.864 -9.992 -19.468 1.00 25.40 H new ATOM 0 HA3 GLY A 31 -3.882 -11.407 -19.642 1.00 25.40 H new ATOM 450 N GLN A 32 -5.846 -9.695 -18.202 1.00 13.35 N ATOM 451 CA GLN A 32 -7.062 -8.889 -18.211 1.00 23.21 C ATOM 452 C GLN A 32 -6.814 -7.523 -17.580 1.00 33.13 C ATOM 453 O GLN A 32 -7.719 -6.693 -17.501 1.00 41.33 O ATOM 454 CB GLN A 32 -8.184 -9.613 -17.465 1.00 51.02 C ATOM 455 CG GLN A 32 -8.708 -10.839 -18.196 1.00 14.41 C ATOM 456 CD GLN A 32 -10.087 -10.620 -18.788 1.00 44.32 C ATOM 457 OE1 GLN A 32 -10.233 -10.433 -19.996 1.00 52.34 O ATOM 458 NE2 GLN A 32 -11.107 -10.642 -17.939 1.00 22.15 N ATOM 0 H GLN A 32 -5.754 -10.312 -17.395 1.00 13.35 H new ATOM 0 HA GLN A 32 -7.362 -8.740 -19.248 1.00 23.21 H new ATOM 0 HB2 GLN A 32 -7.821 -9.914 -16.482 1.00 51.02 H new ATOM 0 HB3 GLN A 32 -9.008 -8.918 -17.301 1.00 51.02 H new ATOM 0 HG2 GLN A 32 -8.013 -11.107 -18.992 1.00 14.41 H new ATOM 0 HG3 GLN A 32 -8.743 -11.682 -17.506 1.00 14.41 H new ATOM 0 HE21 GLN A 32 -10.940 -10.800 -16.945 1.00 22.15 H new ATOM 0 HE22 GLN A 32 -12.058 -10.501 -18.280 1.00 22.15 H new ATOM 467 N GLU A 33 -5.583 -7.298 -17.131 1.00 33.00 N ATOM 468 CA GLU A 33 -5.218 -6.032 -16.505 1.00 74.45 C ATOM 469 C GLU A 33 -4.888 -4.980 -17.560 1.00 2.22 C ATOM 470 O GLU A 33 -5.378 -3.853 -17.501 1.00 11.14 O ATOM 471 CB GLU A 33 -4.023 -6.226 -15.570 1.00 71.21 C ATOM 472 CG GLU A 33 -3.718 -5.009 -14.713 1.00 23.43 C ATOM 473 CD GLU A 33 -3.540 -5.358 -13.248 1.00 4.13 C ATOM 474 OE1 GLU A 33 -2.396 -5.655 -12.844 1.00 45.20 O ATOM 475 OE2 GLU A 33 -4.543 -5.334 -12.505 1.00 73.24 O ATOM 0 H GLU A 33 -4.822 -7.975 -17.189 1.00 33.00 H new ATOM 0 HA GLU A 33 -6.071 -5.683 -15.923 1.00 74.45 H new ATOM 0 HB2 GLU A 33 -4.216 -7.079 -14.919 1.00 71.21 H new ATOM 0 HB3 GLU A 33 -3.143 -6.471 -16.165 1.00 71.21 H new ATOM 0 HG2 GLU A 33 -2.812 -4.528 -15.081 1.00 23.43 H new ATOM 0 HG3 GLU A 33 -4.527 -4.285 -14.815 1.00 23.43 H new TER 482 GLU A 33