USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 4 SER OG : rot 94:sc= 0.129 USER MOD Single : A 7 LYS NZ :NH3+ -114:sc= 0.207 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00509) USER MOD Single : A 11 HIS : no HD1:sc=-0.00469 X(o=-0.0047,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 23 HIS : no HD1:sc=-0.00689 X(o=-0.0069,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.324 -5.139 -1.571 1.00 0.00 N ATOM 2 CA GLY A 1 18.371 -5.481 -0.490 1.00 0.00 C ATOM 3 C GLY A 1 16.934 -5.349 -0.936 1.00 0.00 C ATOM 4 O GLY A 1 16.379 -4.248 -0.963 1.00 0.00 O ATOM 0 H1 GLY A 1 20.298 -5.243 -1.221 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.176 -5.777 -2.379 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.168 -4.156 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.554 -6.502 -0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.546 -4.829 0.366 1.00 0.00 H new ATOM 10 N TRP A 2 16.326 -6.469 -1.291 1.00 0.00 N ATOM 11 CA TRP A 2 14.945 -6.470 -1.741 1.00 0.00 C ATOM 12 C TRP A 2 14.010 -6.655 -0.550 1.00 0.00 C ATOM 13 O TRP A 2 14.230 -7.528 0.292 1.00 0.00 O ATOM 14 CB TRP A 2 14.715 -7.577 -2.773 1.00 0.00 C ATOM 15 CG TRP A 2 13.365 -7.516 -3.426 1.00 0.00 C ATOM 16 CD1 TRP A 2 12.987 -6.695 -4.450 1.00 0.00 C ATOM 17 CD2 TRP A 2 12.217 -8.311 -3.107 1.00 0.00 C ATOM 18 NE1 TRP A 2 11.673 -6.922 -4.780 1.00 0.00 N ATOM 19 CE2 TRP A 2 11.180 -7.913 -3.972 1.00 0.00 C ATOM 20 CE3 TRP A 2 11.967 -9.324 -2.175 1.00 0.00 C ATOM 21 CZ2 TRP A 2 9.912 -8.490 -3.930 1.00 0.00 C ATOM 22 CZ3 TRP A 2 10.709 -9.893 -2.133 1.00 0.00 C ATOM 23 CH2 TRP A 2 9.698 -9.477 -3.007 1.00 0.00 C ATOM 0 H TRP A 2 16.767 -7.388 -1.276 1.00 0.00 H new ATOM 0 HA TRP A 2 14.732 -5.511 -2.214 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.485 -7.512 -3.542 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.831 -8.546 -2.287 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.629 -5.972 -4.931 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.150 -6.433 -5.507 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.743 -9.655 -1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.128 -8.170 -4.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.502 -10.672 -1.414 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.727 -9.946 -2.952 1.00 0.00 H new ATOM 34 N GLY A 3 12.973 -5.834 -0.490 1.00 0.00 N ATOM 35 CA GLY A 3 12.056 -5.869 0.628 1.00 0.00 C ATOM 36 C GLY A 3 12.053 -4.569 1.393 1.00 0.00 C ATOM 37 O GLY A 3 11.212 -4.345 2.260 1.00 0.00 O ATOM 0 H GLY A 3 12.750 -5.139 -1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.050 -6.080 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.331 -6.684 1.298 1.00 0.00 H new ATOM 41 N SER A 4 12.986 -3.695 1.054 1.00 0.00 N ATOM 42 CA SER A 4 13.061 -2.382 1.672 1.00 0.00 C ATOM 43 C SER A 4 12.022 -1.441 1.063 1.00 0.00 C ATOM 44 O SER A 4 11.831 -0.316 1.528 1.00 0.00 O ATOM 45 CB SER A 4 14.458 -1.802 1.474 1.00 0.00 C ATOM 46 OG SER A 4 15.460 -2.780 1.705 1.00 0.00 O ATOM 0 H SER A 4 13.704 -3.872 0.352 1.00 0.00 H new ATOM 0 HA SER A 4 12.855 -2.485 2.737 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.553 -1.414 0.460 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.604 -0.961 2.152 1.00 0.00 H new ATOM 0 HG SER A 4 15.706 -3.203 0.856 1.00 0.00 H new ATOM 52 N PHE A 5 11.329 -1.918 0.036 1.00 0.00 N ATOM 53 CA PHE A 5 10.414 -1.074 -0.725 1.00 0.00 C ATOM 54 C PHE A 5 8.976 -1.285 -0.268 1.00 0.00 C ATOM 55 O PHE A 5 8.040 -1.219 -1.064 1.00 0.00 O ATOM 56 CB PHE A 5 10.549 -1.374 -2.220 1.00 0.00 C ATOM 57 CG PHE A 5 11.946 -1.198 -2.748 1.00 0.00 C ATOM 58 CD1 PHE A 5 12.412 0.057 -3.108 1.00 0.00 C ATOM 59 CD2 PHE A 5 12.794 -2.288 -2.882 1.00 0.00 C ATOM 60 CE1 PHE A 5 13.694 0.221 -3.595 1.00 0.00 C ATOM 61 CE2 PHE A 5 14.078 -2.129 -3.367 1.00 0.00 C ATOM 62 CZ PHE A 5 14.529 -0.874 -3.722 1.00 0.00 C ATOM 0 H PHE A 5 11.383 -2.883 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 5 10.675 -0.031 -0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.226 -2.398 -2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.875 -0.721 -2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.765 0.916 -3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.446 -3.272 -2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.044 1.203 -3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.728 -2.986 -3.468 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.533 -0.747 -4.099 1.00 0.00 H new ATOM 72 N PHE A 6 8.808 -1.530 1.024 1.00 0.00 N ATOM 73 CA PHE A 6 7.489 -1.785 1.593 1.00 0.00 C ATOM 74 C PHE A 6 6.664 -0.502 1.661 1.00 0.00 C ATOM 75 O PHE A 6 5.444 -0.526 1.481 1.00 0.00 O ATOM 76 CB PHE A 6 7.630 -2.397 2.989 1.00 0.00 C ATOM 77 CG PHE A 6 6.321 -2.742 3.648 1.00 0.00 C ATOM 78 CD1 PHE A 6 5.617 -3.871 3.270 1.00 0.00 C ATOM 79 CD2 PHE A 6 5.796 -1.933 4.645 1.00 0.00 C ATOM 80 CE1 PHE A 6 4.414 -4.190 3.872 1.00 0.00 C ATOM 81 CE2 PHE A 6 4.593 -2.246 5.249 1.00 0.00 C ATOM 82 CZ PHE A 6 3.901 -3.376 4.862 1.00 0.00 C ATOM 0 H PHE A 6 9.570 -1.558 1.701 1.00 0.00 H new ATOM 0 HA PHE A 6 6.967 -2.489 0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.237 -3.300 2.918 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.172 -1.698 3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.012 -4.511 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.334 -1.048 4.953 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.876 -5.076 3.568 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.195 -1.607 6.023 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.961 -3.623 5.332 1.00 0.00 H new ATOM 92 N LYS A 7 7.334 0.622 1.902 1.00 0.00 N ATOM 93 CA LYS A 7 6.648 1.902 2.037 1.00 0.00 C ATOM 94 C LYS A 7 5.954 2.276 0.733 1.00 0.00 C ATOM 95 O LYS A 7 4.770 2.618 0.719 1.00 0.00 O ATOM 96 CB LYS A 7 7.612 3.022 2.451 1.00 0.00 C ATOM 97 CG LYS A 7 7.965 3.021 3.932 1.00 0.00 C ATOM 98 CD LYS A 7 8.816 1.825 4.319 1.00 0.00 C ATOM 99 CE LYS A 7 10.197 1.885 3.679 1.00 0.00 C ATOM 100 NZ LYS A 7 11.144 0.924 4.303 1.00 0.00 N ATOM 0 H LYS A 7 8.347 0.672 2.007 1.00 0.00 H new ATOM 0 HA LYS A 7 5.902 1.789 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.529 2.931 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.167 3.983 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.499 3.939 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.048 3.019 4.522 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.919 1.787 5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.313 0.907 4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.112 1.670 2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.595 2.896 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.899 1.447 4.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.635 0.331 4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.562 0.320 3.566 1.00 0.00 H new ATOM 114 N LYS A 8 6.692 2.174 -0.365 1.00 0.00 N ATOM 115 CA LYS A 8 6.165 2.504 -1.680 1.00 0.00 C ATOM 116 C LYS A 8 5.426 1.323 -2.295 1.00 0.00 C ATOM 117 O LYS A 8 5.282 1.237 -3.514 1.00 0.00 O ATOM 118 CB LYS A 8 7.294 2.956 -2.606 1.00 0.00 C ATOM 119 CG LYS A 8 7.863 4.317 -2.252 1.00 0.00 C ATOM 120 CD LYS A 8 6.938 5.420 -2.725 1.00 0.00 C ATOM 121 CE LYS A 8 6.697 5.295 -4.219 1.00 0.00 C ATOM 122 NZ LYS A 8 7.894 5.675 -5.015 1.00 0.00 N ATOM 0 H LYS A 8 7.663 1.863 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 8 5.454 3.321 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.095 2.218 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.924 2.982 -3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.003 4.390 -1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.845 4.437 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.990 5.364 -2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.375 6.393 -2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.417 4.269 -4.455 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.857 5.929 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.673 5.607 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.168 6.652 -4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.680 5.033 -4.788 1.00 0.00 H new ATOM 136 N ALA A 9 4.961 0.415 -1.452 1.00 0.00 N ATOM 137 CA ALA A 9 4.160 -0.707 -1.913 1.00 0.00 C ATOM 138 C ALA A 9 2.795 -0.693 -1.241 1.00 0.00 C ATOM 139 O ALA A 9 1.763 -0.601 -1.905 1.00 0.00 O ATOM 140 CB ALA A 9 4.872 -2.025 -1.651 1.00 0.00 C ATOM 0 H ALA A 9 5.124 0.433 -0.445 1.00 0.00 H new ATOM 0 HA ALA A 9 4.019 -0.608 -2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.253 -2.850 -2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.825 -2.035 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.049 -2.137 -0.581 1.00 0.00 H new ATOM 146 N ALA A 10 2.800 -0.752 0.081 1.00 0.00 N ATOM 147 CA ALA A 10 1.565 -0.820 0.848 1.00 0.00 C ATOM 148 C ALA A 10 0.871 0.536 0.928 1.00 0.00 C ATOM 149 O ALA A 10 -0.310 0.656 0.597 1.00 0.00 O ATOM 150 CB ALA A 10 1.854 -1.349 2.242 1.00 0.00 C ATOM 0 H ALA A 10 3.648 -0.754 0.647 1.00 0.00 H new ATOM 0 HA ALA A 10 0.887 -1.502 0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.926 -1.398 2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.289 -2.346 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.555 -0.683 2.746 1.00 0.00 H new ATOM 156 N HIS A 11 1.617 1.560 1.337 1.00 0.00 N ATOM 157 CA HIS A 11 1.044 2.881 1.596 1.00 0.00 C ATOM 158 C HIS A 11 0.454 3.492 0.323 1.00 0.00 C ATOM 159 O HIS A 11 -0.536 4.218 0.377 1.00 0.00 O ATOM 160 CB HIS A 11 2.109 3.811 2.197 1.00 0.00 C ATOM 161 CG HIS A 11 1.570 5.117 2.711 1.00 0.00 C ATOM 162 ND1 HIS A 11 1.299 5.345 4.042 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.267 6.269 2.067 1.00 0.00 C ATOM 164 CE1 HIS A 11 0.855 6.578 4.195 1.00 0.00 C ATOM 165 NE2 HIS A 11 0.827 7.165 3.013 1.00 0.00 N ATOM 0 H HIS A 11 2.623 1.501 1.497 1.00 0.00 H new ATOM 0 HA HIS A 11 0.232 2.763 2.313 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.610 3.291 3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.865 4.016 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.355 6.451 1.006 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.563 7.031 5.131 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.529 8.123 2.832 1.00 0.00 H new ATOM 174 N VAL A 12 1.054 3.183 -0.823 1.00 0.00 N ATOM 175 CA VAL A 12 0.584 3.723 -2.096 1.00 0.00 C ATOM 176 C VAL A 12 -0.620 2.946 -2.620 1.00 0.00 C ATOM 177 O VAL A 12 -1.453 3.488 -3.347 1.00 0.00 O ATOM 178 CB VAL A 12 1.695 3.727 -3.169 1.00 0.00 C ATOM 179 CG1 VAL A 12 2.822 4.671 -2.771 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.228 2.323 -3.413 1.00 0.00 C ATOM 0 H VAL A 12 1.862 2.565 -0.897 1.00 0.00 H new ATOM 0 HA VAL A 12 0.288 4.754 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 12 1.260 4.085 -4.102 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.595 4.660 -3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.429 5.682 -2.666 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.250 4.347 -1.822 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.009 2.357 -4.173 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.641 1.924 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.417 1.680 -3.755 1.00 0.00 H new ATOM 190 N GLY A 13 -0.710 1.678 -2.241 1.00 0.00 N ATOM 191 CA GLY A 13 -1.823 0.852 -2.664 1.00 0.00 C ATOM 192 C GLY A 13 -3.096 1.210 -1.930 1.00 0.00 C ATOM 193 O GLY A 13 -4.150 1.379 -2.541 1.00 0.00 O ATOM 0 H GLY A 13 -0.029 1.206 -1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.976 0.969 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.585 -0.197 -2.489 1.00 0.00 H new ATOM 197 N LYS A 14 -2.988 1.354 -0.612 1.00 0.00 N ATOM 198 CA LYS A 14 -4.127 1.699 0.231 1.00 0.00 C ATOM 199 C LYS A 14 -4.480 3.185 0.127 1.00 0.00 C ATOM 200 O LYS A 14 -5.324 3.688 0.873 1.00 0.00 O ATOM 201 CB LYS A 14 -3.817 1.311 1.675 1.00 0.00 C ATOM 202 CG LYS A 14 -2.648 2.065 2.293 1.00 0.00 C ATOM 203 CD LYS A 14 -3.107 3.274 3.091 1.00 0.00 C ATOM 204 CE LYS A 14 -3.892 2.858 4.324 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.146 4.004 5.231 1.00 0.00 N ATOM 0 H LYS A 14 -2.113 1.235 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.999 1.144 -0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.706 1.482 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.605 0.242 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.087 1.394 2.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.968 2.388 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.241 3.864 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.726 3.914 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.842 2.419 4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.342 2.085 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.684 3.678 6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.240 4.407 5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.693 4.731 4.727 1.00 0.00 H new ATOM 219 N HIS A 15 -3.824 3.875 -0.805 1.00 0.00 N ATOM 220 CA HIS A 15 -4.089 5.289 -1.075 1.00 0.00 C ATOM 221 C HIS A 15 -5.539 5.485 -1.503 1.00 0.00 C ATOM 222 O HIS A 15 -6.125 6.545 -1.287 1.00 0.00 O ATOM 223 CB HIS A 15 -3.156 5.786 -2.187 1.00 0.00 C ATOM 224 CG HIS A 15 -3.292 7.246 -2.524 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.576 8.236 -1.891 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.044 7.874 -3.464 1.00 0.00 C ATOM 227 CE1 HIS A 15 -2.880 9.407 -2.420 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.767 9.217 -3.379 1.00 0.00 N ATOM 0 H HIS A 15 -3.095 3.471 -1.394 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.909 5.859 -0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.125 5.591 -1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.344 5.201 -3.087 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.732 7.405 -4.151 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.472 10.360 -2.119 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.179 9.947 -3.961 1.00 0.00 H new ATOM 237 N VAL A 16 -6.100 4.454 -2.122 1.00 0.00 N ATOM 238 CA VAL A 16 -7.472 4.499 -2.593 1.00 0.00 C ATOM 239 C VAL A 16 -8.434 4.535 -1.420 1.00 0.00 C ATOM 240 O VAL A 16 -9.181 5.504 -1.244 1.00 0.00 O ATOM 241 CB VAL A 16 -7.792 3.294 -3.503 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.200 3.399 -4.064 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.767 3.182 -4.624 1.00 0.00 C ATOM 0 H VAL A 16 -5.620 3.573 -2.309 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.592 5.410 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.738 2.387 -2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.403 2.539 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.918 3.420 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.291 4.314 -4.649 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.010 2.327 -5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.783 4.092 -5.224 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.773 3.047 -4.196 1.00 0.00 H new ATOM 253 N GLY A 17 -8.415 3.472 -0.625 1.00 0.00 N ATOM 254 CA GLY A 17 -9.265 3.386 0.548 1.00 0.00 C ATOM 255 C GLY A 17 -10.744 3.312 0.214 1.00 0.00 C ATOM 256 O GLY A 17 -11.565 3.077 1.102 1.00 0.00 O ATOM 0 H GLY A 17 -7.818 2.658 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.986 2.505 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.086 4.254 1.182 1.00 0.00 H new ATOM 260 N LYS A 18 -11.082 3.525 -1.063 1.00 0.00 N ATOM 261 CA LYS A 18 -12.477 3.547 -1.515 1.00 0.00 C ATOM 262 C LYS A 18 -13.247 4.682 -0.839 1.00 0.00 C ATOM 263 O LYS A 18 -14.474 4.647 -0.744 1.00 0.00 O ATOM 264 CB LYS A 18 -13.191 2.213 -1.249 1.00 0.00 C ATOM 265 CG LYS A 18 -12.967 1.142 -2.306 1.00 0.00 C ATOM 266 CD LYS A 18 -11.565 0.560 -2.265 1.00 0.00 C ATOM 267 CE LYS A 18 -11.461 -0.665 -3.158 1.00 0.00 C ATOM 268 NZ LYS A 18 -10.104 -1.264 -3.128 1.00 0.00 N ATOM 0 H LYS A 18 -10.402 3.686 -1.806 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.457 3.712 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.859 1.826 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.261 2.401 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.692 0.341 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.150 1.568 -3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.845 1.312 -2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.308 0.291 -1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.192 -1.408 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.712 -0.389 -4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.078 -2.096 -3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.408 -0.564 -3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.873 -1.552 -2.156 1.00 0.00 H new ATOM 282 N ALA A 19 -12.518 5.686 -0.365 1.00 0.00 N ATOM 283 CA ALA A 19 -13.129 6.819 0.318 1.00 0.00 C ATOM 284 C ALA A 19 -12.705 8.139 -0.314 1.00 0.00 C ATOM 285 O ALA A 19 -13.432 9.128 -0.255 1.00 0.00 O ATOM 286 CB ALA A 19 -12.770 6.801 1.798 1.00 0.00 C ATOM 0 H ALA A 19 -11.502 5.738 -0.442 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.211 6.730 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.233 7.653 2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.132 5.877 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.687 6.860 1.911 1.00 0.00 H new ATOM 292 N ALA A 20 -11.529 8.157 -0.925 1.00 0.00 N ATOM 293 CA ALA A 20 -11.028 9.373 -1.545 1.00 0.00 C ATOM 294 C ALA A 20 -11.543 9.495 -2.961 1.00 0.00 C ATOM 295 O ALA A 20 -11.906 10.581 -3.411 1.00 0.00 O ATOM 296 CB ALA A 20 -9.514 9.383 -1.542 1.00 0.00 C ATOM 0 H ALA A 20 -10.909 7.351 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.386 10.225 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.155 10.300 -2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.152 9.334 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.143 8.523 -2.099 1.00 0.00 H new ATOM 302 N LEU A 21 -11.601 8.356 -3.643 1.00 0.00 N ATOM 303 CA LEU A 21 -12.016 8.303 -5.039 1.00 0.00 C ATOM 304 C LEU A 21 -13.441 8.815 -5.183 1.00 0.00 C ATOM 305 O LEU A 21 -13.855 9.248 -6.258 1.00 0.00 O ATOM 306 CB LEU A 21 -11.889 6.863 -5.566 1.00 0.00 C ATOM 307 CG LEU A 21 -12.922 5.846 -5.049 1.00 0.00 C ATOM 308 CD1 LEU A 21 -14.197 5.873 -5.883 1.00 0.00 C ATOM 309 CD2 LEU A 21 -12.331 4.447 -5.042 1.00 0.00 C ATOM 0 H LEU A 21 -11.363 7.448 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.366 8.945 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.954 6.891 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.894 6.495 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.182 6.128 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -14.904 5.143 -5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -14.640 6.868 -5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.960 5.628 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.074 3.740 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.038 4.171 -6.055 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.456 4.425 -4.392 1.00 0.00 H new ATOM 321 N THR A 22 -14.164 8.787 -4.072 1.00 0.00 N ATOM 322 CA THR A 22 -15.558 9.189 -4.033 1.00 0.00 C ATOM 323 C THR A 22 -15.705 10.674 -4.384 1.00 0.00 C ATOM 324 O THR A 22 -16.758 11.118 -4.839 1.00 0.00 O ATOM 325 CB THR A 22 -16.138 8.912 -2.635 1.00 0.00 C ATOM 326 OG1 THR A 22 -15.505 7.746 -2.082 1.00 0.00 O ATOM 327 CG2 THR A 22 -17.637 8.681 -2.707 1.00 0.00 C ATOM 0 H THR A 22 -13.796 8.483 -3.170 1.00 0.00 H new ATOM 0 HA THR A 22 -16.110 8.609 -4.772 1.00 0.00 H new ATOM 0 HB THR A 22 -15.950 9.779 -2.002 1.00 0.00 H new ATOM 0 HG1 THR A 22 -15.871 7.567 -1.191 1.00 0.00 H new ATOM 0 HG21 THR A 22 -18.024 8.487 -1.707 1.00 0.00 H new ATOM 0 HG22 THR A 22 -18.122 9.566 -3.119 1.00 0.00 H new ATOM 0 HG23 THR A 22 -17.843 7.824 -3.348 1.00 0.00 H new ATOM 335 N HIS A 23 -14.632 11.431 -4.174 1.00 0.00 N ATOM 336 CA HIS A 23 -14.581 12.838 -4.565 1.00 0.00 C ATOM 337 C HIS A 23 -13.247 13.129 -5.239 1.00 0.00 C ATOM 338 O HIS A 23 -12.581 14.123 -4.951 1.00 0.00 O ATOM 339 CB HIS A 23 -14.801 13.753 -3.350 1.00 0.00 C ATOM 340 CG HIS A 23 -13.905 13.468 -2.180 1.00 0.00 C ATOM 341 ND1 HIS A 23 -14.270 12.641 -1.141 1.00 0.00 N ATOM 342 CD2 HIS A 23 -12.659 13.909 -1.884 1.00 0.00 C ATOM 343 CE1 HIS A 23 -13.287 12.581 -0.262 1.00 0.00 C ATOM 344 NE2 HIS A 23 -12.296 13.344 -0.687 1.00 0.00 N ATOM 0 H HIS A 23 -13.779 11.090 -3.731 1.00 0.00 H new ATOM 0 HA HIS A 23 -15.384 13.041 -5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -14.653 14.788 -3.660 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -15.838 13.662 -3.027 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.061 14.582 -2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.292 12.005 0.651 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.409 13.489 -0.206 1.00 0.00 H new ATOM 353 N TYR A 24 -12.871 12.238 -6.142 1.00 0.00 N ATOM 354 CA TYR A 24 -11.565 12.291 -6.779 1.00 0.00 C ATOM 355 C TYR A 24 -11.665 11.928 -8.259 1.00 0.00 C ATOM 356 O TYR A 24 -10.963 12.491 -9.096 1.00 0.00 O ATOM 357 CB TYR A 24 -10.617 11.342 -6.041 1.00 0.00 C ATOM 358 CG TYR A 24 -9.244 11.194 -6.648 1.00 0.00 C ATOM 359 CD1 TYR A 24 -8.399 12.283 -6.791 1.00 0.00 C ATOM 360 CD2 TYR A 24 -8.798 9.952 -7.069 1.00 0.00 C ATOM 361 CE1 TYR A 24 -7.137 12.135 -7.337 1.00 0.00 C ATOM 362 CE2 TYR A 24 -7.541 9.793 -7.613 1.00 0.00 C ATOM 363 CZ TYR A 24 -6.715 10.888 -7.749 1.00 0.00 C ATOM 364 OH TYR A 24 -5.460 10.733 -8.293 1.00 0.00 O ATOM 0 H TYR A 24 -13.457 11.463 -6.452 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.174 13.307 -6.723 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.506 11.693 -5.015 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.082 10.357 -5.992 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.730 13.260 -6.472 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.446 9.094 -6.969 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.486 12.990 -7.440 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.206 8.817 -7.931 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.320 9.792 -8.529 1.00 0.00 H new ATOM 374 N LEU A 25 -12.544 10.990 -8.580 1.00 0.00 N ATOM 375 CA LEU A 25 -12.735 10.575 -9.961 1.00 0.00 C ATOM 376 C LEU A 25 -14.211 10.619 -10.336 1.00 0.00 C ATOM 377 O LEU A 25 -14.518 10.805 -11.531 1.00 0.00 O ATOM 378 CB LEU A 25 -12.119 9.186 -10.207 1.00 0.00 C ATOM 379 CG LEU A 25 -12.504 8.085 -9.221 1.00 0.00 C ATOM 380 CD1 LEU A 25 -13.908 7.563 -9.487 1.00 0.00 C ATOM 381 CD2 LEU A 25 -11.493 6.953 -9.284 1.00 0.00 C ATOM 382 OXT LEU A 25 -15.061 10.511 -9.425 1.00 0.00 O ATOM 0 H LEU A 25 -13.134 10.504 -7.905 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.213 11.278 -10.610 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.400 8.861 -11.209 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.034 9.288 -10.198 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.498 8.512 -8.218 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.148 6.781 -8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.624 8.379 -9.389 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.959 7.155 -10.496 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.776 6.173 -8.577 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.472 6.539 -10.292 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.504 7.334 -9.028 1.00 0.00 H new TER 394 LEU A 25