USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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+ -117:sc= 0.131 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 86:sc= 1.09 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0.579 (180deg=0.491) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.00061) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.653 -4.089 0.694 1.00 0.00 N ATOM 2 CA GLY A 1 -19.942 -5.319 0.388 1.00 0.00 C ATOM 3 C GLY A 1 -18.570 -5.343 1.063 1.00 0.00 C ATOM 4 O GLY A 1 -18.117 -4.328 1.592 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.520 -4.312 1.224 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.045 -3.470 1.268 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.904 -3.604 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.529 -6.175 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.822 -5.415 -0.691 1.00 0.00 H new ATOM 8 N LEU A 2 -17.947 -6.511 1.025 1.00 0.00 N ATOM 9 CA LEU A 2 -16.638 -6.682 1.635 1.00 0.00 C ATOM 10 C LEU A 2 -15.605 -5.874 0.848 1.00 0.00 C ATOM 11 O LEU A 2 -14.627 -5.390 1.417 1.00 0.00 O ATOM 12 CB LEU A 2 -16.294 -8.168 1.757 1.00 0.00 C ATOM 13 CG LEU A 2 -14.936 -8.493 2.380 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.882 -8.044 3.842 1.00 0.00 C ATOM 15 CD2 LEU A 2 -14.601 -9.977 2.223 1.00 0.00 C ATOM 0 H LEU A 2 -18.324 -7.349 0.582 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.638 -6.294 2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.069 -8.652 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.331 -8.612 0.762 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.171 -7.933 1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.906 -8.287 4.261 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.043 -6.967 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.658 -8.557 4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.630 -10.181 2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.365 -10.577 2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.569 -10.233 1.164 1.00 0.00 H new ATOM 27 N PHE A 3 -15.856 -5.753 -0.447 1.00 0.00 N ATOM 28 CA PHE A 3 -14.970 -4.993 -1.313 1.00 0.00 C ATOM 29 C PHE A 3 -14.798 -3.561 -0.801 1.00 0.00 C ATOM 30 O PHE A 3 -13.707 -2.999 -0.873 1.00 0.00 O ATOM 31 CB PHE A 3 -15.624 -4.952 -2.696 1.00 0.00 C ATOM 32 CG PHE A 3 -14.844 -4.137 -3.729 1.00 0.00 C ATOM 33 CD1 PHE A 3 -13.639 -4.581 -4.175 1.00 0.00 C ATOM 34 CD2 PHE A 3 -15.355 -2.968 -4.201 1.00 0.00 C ATOM 35 CE1 PHE A 3 -12.914 -3.825 -5.134 1.00 0.00 C ATOM 36 CE2 PHE A 3 -14.632 -2.212 -5.160 1.00 0.00 C ATOM 37 CZ PHE A 3 -13.426 -2.656 -5.606 1.00 0.00 C ATOM 0 H PHE A 3 -16.660 -6.168 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.986 -5.461 -1.341 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.737 -5.972 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -16.626 -4.534 -2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.233 -5.509 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.312 -2.615 -3.846 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.957 -4.178 -5.488 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.039 -1.285 -5.535 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.875 -2.080 -6.335 1.00 0.00 H new ATOM 47 N GLY A 4 -15.893 -3.012 -0.294 1.00 0.00 N ATOM 48 CA GLY A 4 -15.882 -1.650 0.211 1.00 0.00 C ATOM 49 C GLY A 4 -14.913 -1.507 1.386 1.00 0.00 C ATOM 50 O GLY A 4 -14.223 -0.496 1.507 1.00 0.00 O ATOM 0 H GLY A 4 -16.793 -3.486 -0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.595 -0.965 -0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.886 -1.368 0.527 1.00 0.00 H new ATOM 54 N LYS A 5 -14.891 -2.535 2.221 1.00 0.00 N ATOM 55 CA LYS A 5 -14.037 -2.528 3.397 1.00 0.00 C ATOM 56 C LYS A 5 -12.581 -2.715 2.964 1.00 0.00 C ATOM 57 O LYS A 5 -11.711 -1.934 3.347 1.00 0.00 O ATOM 58 CB LYS A 5 -14.514 -3.564 4.415 1.00 0.00 C ATOM 59 CG LYS A 5 -15.883 -3.184 4.985 1.00 0.00 C ATOM 60 CD LYS A 5 -16.423 -4.288 5.896 1.00 0.00 C ATOM 61 CE LYS A 5 -17.738 -3.863 6.550 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.255 -4.940 7.424 1.00 0.00 N ATOM 0 H LYS A 5 -15.451 -3.380 2.107 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.099 -1.566 3.906 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.573 -4.544 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -13.789 -3.644 5.225 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -15.802 -2.253 5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.584 -3.005 4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.578 -5.199 5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.688 -4.521 6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -17.584 -2.956 7.134 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.473 -3.626 5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.148 -4.634 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -18.421 -5.797 6.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -17.559 -5.147 8.169 1.00 0.00 H new ATOM 76 N LEU A 6 -12.361 -3.754 2.173 1.00 0.00 N ATOM 77 CA LEU A 6 -11.045 -4.002 1.612 1.00 0.00 C ATOM 78 C LEU A 6 -10.471 -2.692 1.067 1.00 0.00 C ATOM 79 O LEU A 6 -9.322 -2.352 1.340 1.00 0.00 O ATOM 80 CB LEU A 6 -11.106 -5.124 0.575 1.00 0.00 C ATOM 81 CG LEU A 6 -11.251 -6.543 1.128 1.00 0.00 C ATOM 82 CD1 LEU A 6 -11.760 -7.504 0.052 1.00 0.00 C ATOM 83 CD2 LEU A 6 -9.940 -7.025 1.753 1.00 0.00 C ATOM 0 H LEU A 6 -13.073 -4.434 1.907 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.362 -4.352 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.945 -4.929 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.200 -5.082 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.999 -6.524 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.854 -8.505 0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.734 -7.168 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.056 -7.525 -0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.071 -8.036 2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.154 -7.023 0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.660 -6.359 2.569 1.00 0.00 H new ATOM 95 N ILE A 7 -11.300 -1.992 0.306 1.00 0.00 N ATOM 96 CA ILE A 7 -10.857 -0.785 -0.369 1.00 0.00 C ATOM 97 C ILE A 7 -10.534 0.287 0.673 1.00 0.00 C ATOM 98 O ILE A 7 -9.471 0.905 0.624 1.00 0.00 O ATOM 99 CB ILE A 7 -11.890 -0.341 -1.408 1.00 0.00 C ATOM 100 CG1 ILE A 7 -11.843 -1.240 -2.645 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.710 1.136 -1.763 1.00 0.00 C ATOM 102 CD1 ILE A 7 -10.715 -0.816 -3.588 1.00 0.00 C ATOM 0 H ILE A 7 -12.276 -2.238 0.142 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.940 -0.976 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.883 -0.447 -0.971 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.697 -2.276 -2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.797 -1.193 -3.170 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.456 1.426 -2.503 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.833 1.743 -0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.712 1.293 -2.173 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.703 -1.471 -4.459 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.877 0.213 -3.910 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.760 -0.887 -3.068 1.00 0.00 H new ATOM 114 N LYS A 8 -11.470 0.476 1.592 1.00 0.00 N ATOM 115 CA LYS A 8 -11.263 1.402 2.692 1.00 0.00 C ATOM 116 C LYS A 8 -9.867 1.185 3.280 1.00 0.00 C ATOM 117 O LYS A 8 -9.126 2.144 3.497 1.00 0.00 O ATOM 118 CB LYS A 8 -12.389 1.274 3.719 1.00 0.00 C ATOM 119 CG LYS A 8 -12.324 2.405 4.748 1.00 0.00 C ATOM 120 CD LYS A 8 -12.987 3.676 4.210 1.00 0.00 C ATOM 121 CE LYS A 8 -12.985 4.784 5.264 1.00 0.00 C ATOM 122 NZ LYS A 8 -13.604 6.015 4.723 1.00 0.00 N ATOM 0 H LYS A 8 -12.374 0.003 1.597 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.303 2.431 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.353 1.295 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.316 0.312 4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.819 2.094 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.284 2.612 5.001 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.460 4.016 3.319 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.012 3.457 3.910 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.530 4.454 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.963 4.992 5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.595 6.757 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.067 6.338 3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.586 5.816 4.444 1.00 0.00 H new ATOM 136 N LYS A 9 -9.551 -0.078 3.521 1.00 0.00 N ATOM 137 CA LYS A 9 -8.347 -0.420 4.259 1.00 0.00 C ATOM 138 C LYS A 9 -7.136 -0.304 3.332 1.00 0.00 C ATOM 139 O LYS A 9 -6.065 0.129 3.755 1.00 0.00 O ATOM 140 CB LYS A 9 -8.492 -1.797 4.912 1.00 0.00 C ATOM 141 CG LYS A 9 -9.586 -1.784 5.980 1.00 0.00 C ATOM 142 CD LYS A 9 -9.064 -1.197 7.294 1.00 0.00 C ATOM 143 CE LYS A 9 -10.100 -1.341 8.410 1.00 0.00 C ATOM 144 NZ LYS A 9 -9.589 -0.761 9.671 1.00 0.00 N ATOM 0 H LYS A 9 -10.108 -0.877 3.218 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.190 0.281 5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.730 -2.541 4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.544 -2.092 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.435 -1.199 5.628 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.946 -2.799 6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.142 -1.703 7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.819 -0.144 7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.025 -0.841 8.122 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.339 -2.394 8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.305 -0.868 10.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.719 -1.256 9.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.383 0.249 9.530 1.00 0.00 H new ATOM 158 N PHE A 10 -7.345 -0.699 2.084 1.00 0.00 N ATOM 159 CA PHE A 10 -6.235 -0.912 1.171 1.00 0.00 C ATOM 160 C PHE A 10 -6.548 -0.342 -0.214 1.00 0.00 C ATOM 161 O PHE A 10 -6.476 -1.056 -1.213 1.00 0.00 O ATOM 162 CB PHE A 10 -6.037 -2.425 1.055 1.00 0.00 C ATOM 163 CG PHE A 10 -5.908 -3.140 2.401 1.00 0.00 C ATOM 164 CD1 PHE A 10 -4.872 -2.847 3.231 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.831 -4.071 2.767 1.00 0.00 C ATOM 166 CE1 PHE A 10 -4.753 -3.511 4.481 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.712 -4.735 4.016 1.00 0.00 C ATOM 168 CZ PHE A 10 -5.676 -4.442 4.847 1.00 0.00 C ATOM 0 H PHE A 10 -8.266 -0.877 1.684 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.342 -0.412 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.879 -2.850 0.508 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.142 -2.620 0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.139 -2.109 2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.654 -4.304 2.107 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.931 -3.277 5.141 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.445 -5.473 4.307 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.586 -4.948 5.797 1.00 0.00 H new ATOM 178 N GLY A 11 -6.889 0.938 -0.229 1.00 0.00 N ATOM 179 CA GLY A 11 -7.093 1.643 -1.483 1.00 0.00 C ATOM 180 C GLY A 11 -5.851 1.550 -2.372 1.00 0.00 C ATOM 181 O GLY A 11 -5.962 1.326 -3.577 1.00 0.00 O ATOM 0 H GLY A 11 -7.029 1.505 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.951 1.221 -2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.324 2.689 -1.283 1.00 0.00 H new ATOM 185 N ARG A 12 -4.698 1.727 -1.745 1.00 0.00 N ATOM 186 CA ARG A 12 -3.434 1.484 -2.419 1.00 0.00 C ATOM 187 C ARG A 12 -2.299 1.386 -1.398 1.00 0.00 C ATOM 188 O ARG A 12 -1.155 1.724 -1.702 1.00 0.00 O ATOM 189 CB ARG A 12 -3.119 2.600 -3.417 1.00 0.00 C ATOM 190 CG ARG A 12 -2.209 2.092 -4.538 1.00 0.00 C ATOM 191 CD ARG A 12 -1.992 3.173 -5.599 1.00 0.00 C ATOM 192 NE ARG A 12 -3.240 3.388 -6.364 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.423 4.389 -7.237 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.405 5.203 -7.546 1.00 0.00 N ATOM 195 NH2 ARG A 12 -4.624 4.574 -7.801 1.00 0.00 N ATOM 0 H ARG A 12 -4.612 2.036 -0.777 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.522 0.542 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.046 2.985 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.637 3.430 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.249 1.787 -4.122 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.651 1.209 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.682 4.104 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.189 2.876 -6.273 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.009 2.734 -6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.490 5.061 -7.117 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.544 5.964 -8.210 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.399 3.953 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.764 5.335 -8.465 1.00 0.00 H new ATOM 209 N LYS A 13 -2.654 0.924 -0.208 1.00 0.00 N ATOM 210 CA LYS A 13 -1.704 0.880 0.891 1.00 0.00 C ATOM 211 C LYS A 13 -0.731 -0.280 0.673 1.00 0.00 C ATOM 212 O LYS A 13 0.483 -0.103 0.764 1.00 0.00 O ATOM 213 CB LYS A 13 -2.440 0.822 2.232 1.00 0.00 C ATOM 214 CG LYS A 13 -3.229 2.109 2.480 1.00 0.00 C ATOM 215 CD LYS A 13 -2.331 3.197 3.074 1.00 0.00 C ATOM 216 CE LYS A 13 -3.127 4.475 3.350 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.245 5.525 3.905 1.00 0.00 N ATOM 0 H LYS A 13 -3.586 0.577 0.019 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.110 1.793 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.117 -0.032 2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.723 0.670 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.662 2.461 1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.058 1.907 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.881 2.837 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.514 3.415 2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.588 4.829 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.935 4.263 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.801 6.385 4.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.824 5.190 4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.489 5.739 3.224 1.00 0.00 H new ATOM 231 N ALA A 14 -1.301 -1.443 0.389 1.00 0.00 N ATOM 232 CA ALA A 14 -0.503 -2.647 0.229 1.00 0.00 C ATOM 233 C ALA A 14 0.416 -2.486 -0.984 1.00 0.00 C ATOM 234 O ALA A 14 1.549 -2.966 -0.975 1.00 0.00 O ATOM 235 CB ALA A 14 -1.429 -3.859 0.102 1.00 0.00 C ATOM 0 H ALA A 14 -2.305 -1.577 0.266 1.00 0.00 H new ATOM 0 HA ALA A 14 0.129 -2.809 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.831 -4.763 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.041 -3.945 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.075 -3.734 -0.767 1.00 0.00 H new ATOM 241 N ILE A 15 -0.106 -1.811 -1.997 1.00 0.00 N ATOM 242 CA ILE A 15 0.630 -1.636 -3.238 1.00 0.00 C ATOM 243 C ILE A 15 1.761 -0.629 -3.018 1.00 0.00 C ATOM 244 O ILE A 15 2.883 -0.840 -3.474 1.00 0.00 O ATOM 245 CB ILE A 15 -0.319 -1.257 -4.375 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.255 -2.417 -4.719 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.458 -0.766 -5.598 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.560 -1.906 -5.334 1.00 0.00 C ATOM 0 H ILE A 15 -1.030 -1.379 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 15 1.094 -2.575 -3.541 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.943 -0.430 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.761 -3.093 -5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.474 -2.992 -3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.241 -0.503 -6.392 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.046 0.111 -5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.123 -1.555 -5.947 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.207 -2.751 -5.569 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.064 -1.250 -4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.340 -1.353 -6.247 1.00 0.00 H new ATOM 260 N SER A 16 1.425 0.446 -2.317 1.00 0.00 N ATOM 261 CA SER A 16 2.407 1.466 -1.997 1.00 0.00 C ATOM 262 C SER A 16 3.537 0.861 -1.161 1.00 0.00 C ATOM 263 O SER A 16 4.708 1.173 -1.375 1.00 0.00 O ATOM 264 CB SER A 16 1.762 2.636 -1.249 1.00 0.00 C ATOM 265 OG SER A 16 0.936 3.424 -2.101 1.00 0.00 O ATOM 0 H SER A 16 0.487 0.631 -1.963 1.00 0.00 H new ATOM 0 HA SER A 16 2.819 1.849 -2.931 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.167 2.252 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.541 3.264 -0.817 1.00 0.00 H new ATOM 0 HG SER A 16 0.040 3.030 -2.143 1.00 0.00 H new ATOM 271 N TYR A 17 3.147 0.006 -0.227 1.00 0.00 N ATOM 272 CA TYR A 17 4.110 -0.622 0.662 1.00 0.00 C ATOM 273 C TYR A 17 4.958 -1.651 -0.089 1.00 0.00 C ATOM 274 O TYR A 17 6.128 -1.850 0.234 1.00 0.00 O ATOM 275 CB TYR A 17 3.288 -1.341 1.733 1.00 0.00 C ATOM 276 CG TYR A 17 4.133 -2.032 2.805 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.548 -1.328 3.917 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.478 -3.360 2.661 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.344 -1.978 4.926 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.274 -4.012 3.670 1.00 0.00 C ATOM 281 CZ TYR A 17 5.667 -3.288 4.753 1.00 0.00 C ATOM 282 OH TYR A 17 6.418 -3.903 5.705 1.00 0.00 O ATOM 0 H TYR A 17 2.177 -0.267 -0.066 1.00 0.00 H new ATOM 0 HA TYR A 17 4.786 0.122 1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.627 -0.620 2.214 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.652 -2.084 1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.276 -0.289 4.031 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.151 -3.911 1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.677 -1.438 5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.552 -5.051 3.569 1.00 0.00 H new ATOM 0 HH TYR A 17 6.570 -4.837 5.449 1.00 0.00 H new ATOM 292 N ALA A 18 4.336 -2.277 -1.076 1.00 0.00 N ATOM 293 CA ALA A 18 5.024 -3.265 -1.889 1.00 0.00 C ATOM 294 C ALA A 18 6.101 -2.570 -2.725 1.00 0.00 C ATOM 295 O ALA A 18 7.220 -3.068 -2.842 1.00 0.00 O ATOM 296 CB ALA A 18 4.008 -4.014 -2.753 1.00 0.00 C ATOM 0 H ALA A 18 3.361 -2.119 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 18 5.520 -4.002 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.525 -4.755 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.283 -4.514 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.491 -3.307 -3.402 1.00 0.00 H new ATOM 302 N VAL A 19 5.725 -1.429 -3.286 1.00 0.00 N ATOM 303 CA VAL A 19 6.640 -0.667 -4.117 1.00 0.00 C ATOM 304 C VAL A 19 7.766 -0.104 -3.247 1.00 0.00 C ATOM 305 O VAL A 19 8.935 -0.163 -3.625 1.00 0.00 O ATOM 306 CB VAL A 19 5.876 0.417 -4.880 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.837 1.434 -5.499 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.967 -0.200 -5.945 1.00 0.00 C ATOM 0 H VAL A 19 4.799 -1.015 -3.181 1.00 0.00 H new ATOM 0 HA VAL A 19 7.100 -1.311 -4.867 1.00 0.00 H new ATOM 0 HB VAL A 19 5.244 0.947 -4.167 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.268 2.193 -6.035 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.422 1.908 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.507 0.926 -6.192 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.435 0.592 -6.473 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.570 -0.767 -6.654 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.247 -0.865 -5.468 1.00 0.00 H new ATOM 318 N LYS A 20 7.373 0.427 -2.098 1.00 0.00 N ATOM 319 CA LYS A 20 8.337 0.975 -1.160 1.00 0.00 C ATOM 320 C LYS A 20 9.330 -0.117 -0.758 1.00 0.00 C ATOM 321 O LYS A 20 10.539 0.109 -0.754 1.00 0.00 O ATOM 322 CB LYS A 20 7.621 1.623 0.027 1.00 0.00 C ATOM 323 CG LYS A 20 8.625 2.195 1.029 1.00 0.00 C ATOM 324 CD LYS A 20 9.291 3.458 0.479 1.00 0.00 C ATOM 325 CE LYS A 20 10.096 4.172 1.566 1.00 0.00 C ATOM 326 NZ LYS A 20 10.684 5.422 1.038 1.00 0.00 N ATOM 0 H LYS A 20 6.401 0.489 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 20 8.913 1.772 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.965 2.417 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.989 0.885 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.118 2.426 1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.386 1.447 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.947 3.195 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.531 4.131 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.451 4.397 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.887 3.517 1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.348 5.815 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.191 5.220 0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.927 6.111 0.854 1.00 0.00 H new ATOM 340 N LYS A 21 8.782 -1.277 -0.429 1.00 0.00 N ATOM 341 CA LYS A 21 9.602 -2.396 0.007 1.00 0.00 C ATOM 342 C LYS A 21 10.634 -2.718 -1.076 1.00 0.00 C ATOM 343 O LYS A 21 11.788 -3.015 -0.770 1.00 0.00 O ATOM 344 CB LYS A 21 8.723 -3.587 0.393 1.00 0.00 C ATOM 345 CG LYS A 21 9.574 -4.767 0.867 1.00 0.00 C ATOM 346 CD LYS A 21 8.694 -5.905 1.384 1.00 0.00 C ATOM 347 CE LYS A 21 8.000 -6.629 0.229 1.00 0.00 C ATOM 348 NZ LYS A 21 7.348 -7.868 0.710 1.00 0.00 N ATOM 0 H LYS A 21 7.780 -1.467 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 21 10.156 -2.134 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.032 -3.292 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.119 -3.890 -0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.194 -5.126 0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.250 -4.438 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.302 -6.612 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.946 -5.508 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.257 -5.973 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.728 -6.871 -0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.882 -8.347 -0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.064 -8.499 1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.639 -7.629 1.433 1.00 0.00 H new ATOM 362 N ALA A 22 10.181 -2.647 -2.319 1.00 0.00 N ATOM 363 CA ALA A 22 10.975 -3.137 -3.433 1.00 0.00 C ATOM 364 C ALA A 22 11.802 -1.986 -4.009 1.00 0.00 C ATOM 365 O ALA A 22 12.485 -2.152 -5.019 1.00 0.00 O ATOM 366 CB ALA A 22 10.053 -3.772 -4.477 1.00 0.00 C ATOM 0 H ALA A 22 9.275 -2.258 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 22 11.670 -3.908 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.648 -4.140 -5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.510 -4.602 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.343 -3.027 -4.837 1.00 0.00 H new ATOM 372 N ARG A 23 11.713 -0.845 -3.343 1.00 0.00 N ATOM 373 CA ARG A 23 12.506 0.310 -3.726 1.00 0.00 C ATOM 374 C ARG A 23 13.014 1.043 -2.483 1.00 0.00 C ATOM 375 O ARG A 23 12.789 2.241 -2.329 1.00 0.00 O ATOM 376 CB ARG A 23 11.691 1.280 -4.583 1.00 0.00 C ATOM 377 CG ARG A 23 11.279 0.630 -5.906 1.00 0.00 C ATOM 378 CD ARG A 23 10.697 1.667 -6.868 1.00 0.00 C ATOM 379 NE ARG A 23 11.775 2.536 -7.389 1.00 0.00 N ATOM 380 CZ ARG A 23 11.569 3.599 -8.178 1.00 0.00 C ATOM 381 NH1 ARG A 23 10.330 3.891 -8.597 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.600 4.370 -8.548 1.00 0.00 N ATOM 0 H ARG A 23 11.103 -0.695 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 23 13.352 -0.050 -4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.802 1.595 -4.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.278 2.177 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.143 0.149 -6.364 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.542 -0.151 -5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.192 1.166 -7.694 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.948 2.271 -6.355 1.00 0.00 H new ATOM 0 HE ARG A 23 12.736 2.312 -7.131 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.545 3.304 -8.315 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.172 4.700 -9.198 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.543 4.148 -8.229 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.442 5.179 -9.149 1.00 0.00 H new ATOM 396 N GLY A 24 13.691 0.291 -1.627 1.00 0.00 N ATOM 397 CA GLY A 24 14.300 0.869 -0.441 1.00 0.00 C ATOM 398 C GLY A 24 13.277 1.007 0.689 1.00 0.00 C ATOM 399 O GLY A 24 12.314 1.762 0.570 1.00 0.00 O ATOM 0 H GLY A 24 13.831 -0.714 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 24 15.129 0.243 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.716 1.847 -0.681 1.00 0.00 H new ATOM 403 N LYS A 25 13.523 0.266 1.760 1.00 0.00 N ATOM 404 CA LYS A 25 12.604 0.251 2.885 1.00 0.00 C ATOM 405 C LYS A 25 12.603 1.626 3.556 1.00 0.00 C ATOM 406 O LYS A 25 11.642 1.991 4.229 1.00 0.00 O ATOM 407 CB LYS A 25 12.943 -0.898 3.838 1.00 0.00 C ATOM 408 CG LYS A 25 12.626 -2.251 3.200 1.00 0.00 C ATOM 409 CD LYS A 25 13.206 -3.398 4.030 1.00 0.00 C ATOM 410 CE LYS A 25 12.838 -4.754 3.425 1.00 0.00 C ATOM 411 NZ LYS A 25 13.476 -5.852 4.185 1.00 0.00 N ATOM 0 H LYS A 25 14.345 -0.328 1.872 1.00 0.00 H new ATOM 0 HA LYS A 25 11.586 0.062 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.999 -0.856 4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.377 -0.787 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.546 -2.371 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.034 -2.285 2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.290 -3.301 4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.831 -3.338 5.052 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.755 -4.880 3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.156 -4.792 2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.215 -6.765 3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.509 -5.739 4.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.152 -5.824 5.173 1.00 0.00 H new ATOM 425 N HIS A 26 13.693 2.351 3.348 1.00 0.00 N ATOM 426 CA HIS A 26 13.822 3.686 3.908 1.00 0.00 C ATOM 427 C HIS A 26 13.390 4.722 2.869 1.00 0.00 C ATOM 428 O HIS A 26 13.864 4.693 1.758 1.00 0.00 O ATOM 429 CB HIS A 26 15.242 3.922 4.427 1.00 0.00 C ATOM 430 CG HIS A 26 15.654 2.988 5.540 1.00 0.00 C ATOM 431 ND1 HIS A 26 15.714 3.381 6.865 1.00 0.00 N ATOM 432 CD2 HIS A 26 16.021 1.674 5.511 1.00 0.00 C ATOM 433 CE1 HIS A 26 16.104 2.344 7.592 1.00 0.00 C ATOM 434 NE2 HIS A 26 16.294 1.288 6.751 1.00 0.00 N ATOM 435 OXT HIS A 26 12.517 5.573 3.299 1.00 0.00 O ATOM 0 H HIS A 26 14.495 2.039 2.800 1.00 0.00 H new ATOM 0 HA HIS A 26 13.161 3.789 4.769 1.00 0.00 H new ATOM 0 HB2 HIS A 26 15.943 3.815 3.599 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.322 4.950 4.781 1.00 0.00 H new ATOM 0 HD2 HIS A 26 16.079 1.054 4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 26 16.246 2.337 8.663 1.00 0.00 H new ATOM 0 HE2 HIS A 26 16.596 0.354 7.029 1.00 0.00 H new TER 444 HIS A 26