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+ -113:sc= 0.0812 (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 75:sc= 0.884 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 1.04 (180deg=0.941) 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) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.911 -8.652 -2.801 1.00 0.00 N ATOM 2 CA GLY A 1 -16.608 -8.018 -2.698 1.00 0.00 C ATOM 3 C GLY A 1 -16.282 -7.667 -1.245 1.00 0.00 C ATOM 4 O GLY A 1 -17.158 -7.704 -0.382 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.793 -9.642 -3.096 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.387 -8.620 -1.877 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.488 -8.148 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.843 -8.685 -3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.590 -7.114 -3.307 1.00 0.00 H new ATOM 8 N LEU A 2 -15.019 -7.335 -1.019 1.00 0.00 N ATOM 9 CA LEU A 2 -14.554 -7.035 0.325 1.00 0.00 C ATOM 10 C LEU A 2 -13.224 -6.284 0.243 1.00 0.00 C ATOM 11 O LEU A 2 -13.093 -5.183 0.777 1.00 0.00 O ATOM 12 CB LEU A 2 -14.489 -8.311 1.166 1.00 0.00 C ATOM 13 CG LEU A 2 -13.832 -8.174 2.542 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.596 -7.180 3.418 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.685 -9.539 3.218 1.00 0.00 C ATOM 0 H LEU A 2 -14.304 -7.267 -1.743 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.260 -6.380 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.504 -8.683 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.947 -9.068 0.600 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.828 -7.774 2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.108 -7.102 4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.605 -6.202 2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.620 -7.527 3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.216 -9.413 4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.669 -9.990 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.065 -10.187 2.598 1.00 0.00 H new ATOM 27 N PHE A 3 -12.269 -6.908 -0.431 1.00 0.00 N ATOM 28 CA PHE A 3 -10.923 -6.363 -0.501 1.00 0.00 C ATOM 29 C PHE A 3 -10.932 -4.952 -1.092 1.00 0.00 C ATOM 30 O PHE A 3 -10.145 -4.099 -0.685 1.00 0.00 O ATOM 31 CB PHE A 3 -10.115 -7.283 -1.420 1.00 0.00 C ATOM 32 CG PHE A 3 -8.656 -6.859 -1.596 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.825 -6.817 -0.520 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.189 -6.526 -2.829 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.470 -6.424 -0.684 1.00 0.00 C ATOM 36 CE2 PHE A 3 -6.834 -6.133 -2.994 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.003 -6.090 -1.917 1.00 0.00 C ATOM 0 H PHE A 3 -12.400 -7.786 -0.934 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.493 -6.306 0.499 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.143 -8.296 -1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.594 -7.315 -2.398 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.196 -7.082 0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.849 -6.560 -3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.810 -6.390 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.463 -5.869 -3.973 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.973 -5.791 -2.041 1.00 0.00 H new ATOM 47 N GLY A 4 -11.833 -4.750 -2.043 1.00 0.00 N ATOM 48 CA GLY A 4 -11.966 -3.451 -2.682 1.00 0.00 C ATOM 49 C GLY A 4 -12.316 -2.369 -1.658 1.00 0.00 C ATOM 50 O GLY A 4 -11.797 -1.256 -1.724 1.00 0.00 O ATOM 0 H GLY A 4 -12.477 -5.463 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.034 -3.192 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.740 -3.496 -3.448 1.00 0.00 H new ATOM 54 N LYS A 5 -13.193 -2.735 -0.735 1.00 0.00 N ATOM 55 CA LYS A 5 -13.653 -1.796 0.274 1.00 0.00 C ATOM 56 C LYS A 5 -12.536 -1.560 1.293 1.00 0.00 C ATOM 57 O LYS A 5 -12.197 -0.416 1.594 1.00 0.00 O ATOM 58 CB LYS A 5 -14.964 -2.280 0.899 1.00 0.00 C ATOM 59 CG LYS A 5 -16.108 -2.226 -0.115 1.00 0.00 C ATOM 60 CD LYS A 5 -17.400 -2.782 0.486 1.00 0.00 C ATOM 61 CE LYS A 5 -18.578 -2.585 -0.469 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.833 -3.071 0.148 1.00 0.00 N ATOM 0 H LYS A 5 -13.597 -3.669 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.880 -0.831 -0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.843 -3.301 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.209 -1.662 1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.266 -1.196 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.839 -2.799 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.277 -3.843 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.608 -2.285 1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.676 -1.529 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.392 -3.121 -1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.623 -2.930 -0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.742 -4.083 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -20.017 -2.542 1.024 1.00 0.00 H new ATOM 76 N LEU A 6 -11.995 -2.660 1.794 1.00 0.00 N ATOM 77 CA LEU A 6 -10.857 -2.591 2.696 1.00 0.00 C ATOM 78 C LEU A 6 -9.828 -1.607 2.137 1.00 0.00 C ATOM 79 O LEU A 6 -9.347 -0.732 2.855 1.00 0.00 O ATOM 80 CB LEU A 6 -10.293 -3.989 2.956 1.00 0.00 C ATOM 81 CG LEU A 6 -11.171 -4.920 3.795 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.589 -6.334 3.833 1.00 0.00 C ATOM 83 CD2 LEU A 6 -11.387 -4.351 5.200 1.00 0.00 C ATOM 0 H LEU A 6 -12.323 -3.605 1.593 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.166 -2.211 3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.104 -4.468 1.995 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.329 -3.884 3.454 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.150 -4.987 3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.232 -6.976 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.529 -6.730 2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.591 -6.305 4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.014 -5.032 5.776 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.424 -4.236 5.698 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.877 -3.380 5.128 1.00 0.00 H new ATOM 95 N ILE A 7 -9.521 -1.783 0.860 1.00 0.00 N ATOM 96 CA ILE A 7 -8.452 -1.022 0.236 1.00 0.00 C ATOM 97 C ILE A 7 -8.860 0.451 0.153 1.00 0.00 C ATOM 98 O ILE A 7 -8.080 1.335 0.500 1.00 0.00 O ATOM 99 CB ILE A 7 -8.078 -1.634 -1.116 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.269 -2.919 -0.931 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.344 -0.617 -1.993 1.00 0.00 C ATOM 102 CD1 ILE A 7 -5.798 -2.606 -0.650 1.00 0.00 C ATOM 0 H ILE A 7 -9.994 -2.441 0.241 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.547 -1.068 0.842 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.998 -1.904 -1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.685 -3.499 -0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.349 -3.535 -1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.089 -1.077 -2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.987 0.246 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.432 -0.295 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.246 -3.537 -0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.379 -2.047 -1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.720 -2.011 0.260 1.00 0.00 H new ATOM 114 N LYS A 8 -10.083 0.667 -0.308 1.00 0.00 N ATOM 115 CA LYS A 8 -10.657 2.002 -0.311 1.00 0.00 C ATOM 116 C LYS A 8 -10.390 2.670 1.039 1.00 0.00 C ATOM 117 O LYS A 8 -9.936 3.813 1.092 1.00 0.00 O ATOM 118 CB LYS A 8 -12.138 1.947 -0.687 1.00 0.00 C ATOM 119 CG LYS A 8 -12.730 3.355 -0.789 1.00 0.00 C ATOM 120 CD LYS A 8 -12.226 4.073 -2.044 1.00 0.00 C ATOM 121 CE LYS A 8 -13.025 5.351 -2.302 1.00 0.00 C ATOM 122 NZ LYS A 8 -12.496 6.064 -3.486 1.00 0.00 N ATOM 0 H LYS A 8 -10.693 -0.060 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.181 2.620 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.256 1.429 -1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.685 1.372 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.818 3.295 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.462 3.931 0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.170 4.317 -1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.307 3.409 -2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.075 5.105 -2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.976 6.000 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.050 6.929 -3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.500 6.316 -3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.565 5.449 -4.321 1.00 0.00 H new ATOM 136 N LYS A 9 -10.680 1.928 2.098 1.00 0.00 N ATOM 137 CA LYS A 9 -10.666 2.495 3.436 1.00 0.00 C ATOM 138 C LYS A 9 -9.236 2.900 3.799 1.00 0.00 C ATOM 139 O LYS A 9 -9.021 3.935 4.427 1.00 0.00 O ATOM 140 CB LYS A 9 -11.305 1.528 4.434 1.00 0.00 C ATOM 141 CG LYS A 9 -12.813 1.416 4.203 1.00 0.00 C ATOM 142 CD LYS A 9 -13.562 2.541 4.920 1.00 0.00 C ATOM 143 CE LYS A 9 -15.075 2.379 4.763 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.789 3.484 5.441 1.00 0.00 N ATOM 0 H LYS A 9 -10.926 0.939 2.057 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.272 3.400 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.845 0.544 4.338 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.114 1.871 5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.025 1.456 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.169 0.450 4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.300 2.540 5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.252 3.505 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.337 2.364 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.390 1.424 5.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.815 3.358 5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.553 3.480 6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.502 4.392 5.022 1.00 0.00 H new ATOM 158 N PHE A 10 -8.296 2.062 3.389 1.00 0.00 N ATOM 159 CA PHE A 10 -6.893 2.315 3.669 1.00 0.00 C ATOM 160 C PHE A 10 -6.354 3.445 2.791 1.00 0.00 C ATOM 161 O PHE A 10 -5.473 4.195 3.209 1.00 0.00 O ATOM 162 CB PHE A 10 -6.133 1.027 3.347 1.00 0.00 C ATOM 163 CG PHE A 10 -6.667 -0.209 4.072 1.00 0.00 C ATOM 164 CD1 PHE A 10 -7.317 -0.074 5.260 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.493 -1.444 3.531 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.813 -1.221 5.932 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.989 -2.591 4.203 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.639 -2.456 5.390 1.00 0.00 C ATOM 0 H PHE A 10 -8.478 1.206 2.865 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.769 2.610 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.175 0.851 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.083 1.162 3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.455 0.906 5.691 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.977 -1.552 2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.329 -1.113 6.875 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.850 -3.571 3.772 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.017 -3.329 5.902 1.00 0.00 H new ATOM 178 N GLY A 11 -6.906 3.533 1.590 1.00 0.00 N ATOM 179 CA GLY A 11 -6.381 4.447 0.589 1.00 0.00 C ATOM 180 C GLY A 11 -5.123 3.877 -0.070 1.00 0.00 C ATOM 181 O GLY A 11 -4.177 4.611 -0.350 1.00 0.00 O ATOM 0 H GLY A 11 -7.712 2.986 1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.140 4.635 -0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.150 5.406 1.053 1.00 0.00 H new ATOM 185 N ARG A 12 -5.155 2.572 -0.299 1.00 0.00 N ATOM 186 CA ARG A 12 -4.037 1.898 -0.936 1.00 0.00 C ATOM 187 C ARG A 12 -2.763 2.085 -0.111 1.00 0.00 C ATOM 188 O ARG A 12 -1.662 2.109 -0.660 1.00 0.00 O ATOM 189 CB ARG A 12 -3.805 2.432 -2.350 1.00 0.00 C ATOM 190 CG ARG A 12 -5.079 2.331 -3.191 1.00 0.00 C ATOM 191 CD ARG A 12 -4.831 2.807 -4.625 1.00 0.00 C ATOM 192 NE ARG A 12 -6.077 2.703 -5.416 1.00 0.00 N ATOM 193 CZ ARG A 12 -6.173 3.033 -6.711 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.102 3.502 -7.365 1.00 0.00 N ATOM 195 NH2 ARG A 12 -7.341 2.893 -7.352 1.00 0.00 N ATOM 0 H ARG A 12 -5.937 1.964 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.281 0.837 -0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.479 3.471 -2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.004 1.869 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.430 1.299 -3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.867 2.931 -2.736 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.480 3.839 -4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.047 2.206 -5.086 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.915 2.359 -4.946 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.213 3.608 -6.877 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.176 3.753 -8.351 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.156 2.535 -6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.415 3.144 -8.338 1.00 0.00 H new ATOM 209 N LYS A 13 -2.954 2.215 1.193 1.00 0.00 N ATOM 210 CA LYS A 13 -1.830 2.272 2.112 1.00 0.00 C ATOM 211 C LYS A 13 -1.240 0.871 2.278 1.00 0.00 C ATOM 212 O LYS A 13 -0.042 0.723 2.520 1.00 0.00 O ATOM 213 CB LYS A 13 -2.249 2.924 3.432 1.00 0.00 C ATOM 214 CG LYS A 13 -2.419 4.435 3.267 1.00 0.00 C ATOM 215 CD LYS A 13 -1.076 5.156 3.396 1.00 0.00 C ATOM 216 CE LYS A 13 -1.255 6.672 3.292 1.00 0.00 C ATOM 217 NZ LYS A 13 0.053 7.357 3.392 1.00 0.00 N ATOM 0 H LYS A 13 -3.871 2.283 1.635 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.040 2.905 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.185 2.485 3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.499 2.720 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.859 4.651 2.294 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.111 4.811 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.615 4.905 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.398 4.812 2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.732 6.924 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.916 7.021 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.087 8.385 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.494 7.131 4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.672 7.037 2.620 1.00 0.00 H new ATOM 231 N ALA A 14 -2.106 -0.121 2.142 1.00 0.00 N ATOM 232 CA ALA A 14 -1.674 -1.507 2.206 1.00 0.00 C ATOM 233 C ALA A 14 -0.747 -1.803 1.026 1.00 0.00 C ATOM 234 O ALA A 14 0.272 -2.474 1.185 1.00 0.00 O ATOM 235 CB ALA A 14 -2.899 -2.423 2.229 1.00 0.00 C ATOM 0 H ALA A 14 -3.106 0.007 1.988 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.112 -1.692 3.121 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.575 -3.463 2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.509 -2.192 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.487 -2.267 1.324 1.00 0.00 H new ATOM 241 N ILE A 15 -1.132 -1.288 -0.133 1.00 0.00 N ATOM 242 CA ILE A 15 -0.348 -1.489 -1.339 1.00 0.00 C ATOM 243 C ILE A 15 0.971 -0.722 -1.218 1.00 0.00 C ATOM 244 O ILE A 15 2.031 -1.245 -1.561 1.00 0.00 O ATOM 245 CB ILE A 15 -1.166 -1.116 -2.577 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.315 -2.104 -2.794 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.268 -1.001 -3.812 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.444 -1.461 -3.601 1.00 0.00 C ATOM 0 H ILE A 15 -1.977 -0.732 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.094 -2.542 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.612 -0.136 -2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.947 -2.987 -3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.698 -2.440 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.873 -0.735 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.484 -0.230 -3.644 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.225 -1.956 -3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.248 -2.183 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.826 -0.593 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.064 -1.148 -4.573 1.00 0.00 H new ATOM 260 N SER A 16 0.863 0.505 -0.731 1.00 0.00 N ATOM 261 CA SER A 16 2.028 1.361 -0.594 1.00 0.00 C ATOM 262 C SER A 16 3.053 0.704 0.333 1.00 0.00 C ATOM 263 O SER A 16 4.252 0.730 0.057 1.00 0.00 O ATOM 264 CB SER A 16 1.638 2.740 -0.059 1.00 0.00 C ATOM 265 OG SER A 16 0.823 3.459 -0.981 1.00 0.00 O ATOM 0 H SER A 16 -0.014 0.927 -0.426 1.00 0.00 H new ATOM 0 HA SER A 16 2.472 1.495 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.104 2.625 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.539 3.315 0.153 1.00 0.00 H new ATOM 0 HG SER A 16 -0.084 3.088 -0.974 1.00 0.00 H new ATOM 271 N TYR A 17 2.545 0.130 1.413 1.00 0.00 N ATOM 272 CA TYR A 17 3.404 -0.510 2.395 1.00 0.00 C ATOM 273 C TYR A 17 4.013 -1.796 1.836 1.00 0.00 C ATOM 274 O TYR A 17 5.153 -2.136 2.151 1.00 0.00 O ATOM 275 CB TYR A 17 2.502 -0.860 3.580 1.00 0.00 C ATOM 276 CG TYR A 17 3.231 -1.548 4.736 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.858 -0.790 5.705 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.263 -2.926 4.809 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.545 -1.439 6.793 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.950 -3.573 5.897 1.00 0.00 C ATOM 281 CZ TYR A 17 4.556 -2.798 6.835 1.00 0.00 C ATOM 282 OH TYR A 17 5.205 -3.409 7.862 1.00 0.00 O ATOM 0 H TYR A 17 1.549 0.095 1.630 1.00 0.00 H new ATOM 0 HA TYR A 17 4.225 0.150 2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.036 0.053 3.950 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.699 -1.510 3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.834 0.288 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.773 -3.519 4.051 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.040 -0.859 7.558 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.983 -4.650 5.966 1.00 0.00 H new ATOM 0 HH TYR A 17 5.130 -4.381 7.764 1.00 0.00 H new ATOM 292 N ALA A 18 3.227 -2.479 1.016 1.00 0.00 N ATOM 293 CA ALA A 18 3.679 -3.715 0.402 1.00 0.00 C ATOM 294 C ALA A 18 4.836 -3.413 -0.553 1.00 0.00 C ATOM 295 O ALA A 18 5.821 -4.148 -0.592 1.00 0.00 O ATOM 296 CB ALA A 18 2.502 -4.394 -0.304 1.00 0.00 C ATOM 0 H ALA A 18 2.279 -2.199 0.763 1.00 0.00 H new ATOM 0 HA ALA A 18 4.049 -4.406 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.841 -5.322 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.720 -4.614 0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.107 -3.730 -1.073 1.00 0.00 H new ATOM 302 N VAL A 19 4.676 -2.330 -1.300 1.00 0.00 N ATOM 303 CA VAL A 19 5.675 -1.946 -2.283 1.00 0.00 C ATOM 304 C VAL A 19 6.930 -1.451 -1.561 1.00 0.00 C ATOM 305 O VAL A 19 8.047 -1.805 -1.936 1.00 0.00 O ATOM 306 CB VAL A 19 5.091 -0.910 -3.245 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.194 -0.248 -4.074 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.030 -1.540 -4.149 1.00 0.00 C ATOM 0 H VAL A 19 3.870 -1.707 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 19 5.965 -2.805 -2.888 1.00 0.00 H new ATOM 0 HB VAL A 19 4.608 -0.135 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.752 0.484 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.899 0.251 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.718 -1.007 -4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.630 -0.783 -4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.479 -2.344 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.223 -1.943 -3.537 1.00 0.00 H new ATOM 318 N LYS A 20 6.705 -0.639 -0.539 1.00 0.00 N ATOM 319 CA LYS A 20 7.803 -0.095 0.241 1.00 0.00 C ATOM 320 C LYS A 20 8.586 -1.241 0.883 1.00 0.00 C ATOM 321 O LYS A 20 9.815 -1.228 0.897 1.00 0.00 O ATOM 322 CB LYS A 20 7.288 0.937 1.246 1.00 0.00 C ATOM 323 CG LYS A 20 6.951 2.259 0.553 1.00 0.00 C ATOM 324 CD LYS A 20 8.176 3.173 0.494 1.00 0.00 C ATOM 325 CE LYS A 20 7.813 4.538 -0.098 1.00 0.00 C ATOM 326 NZ LYS A 20 8.969 5.459 -0.023 1.00 0.00 N ATOM 0 H LYS A 20 5.778 -0.344 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 20 8.497 0.442 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.402 0.550 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.041 1.108 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.590 2.063 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.144 2.760 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.585 3.304 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.954 2.706 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.501 4.420 -1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.967 4.962 0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.659 6.425 -0.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.365 5.441 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.697 5.159 -0.703 1.00 0.00 H new ATOM 340 N LYS A 21 7.840 -2.206 1.401 1.00 0.00 N ATOM 341 CA LYS A 21 8.448 -3.347 2.065 1.00 0.00 C ATOM 342 C LYS A 21 9.304 -4.121 1.060 1.00 0.00 C ATOM 343 O LYS A 21 10.428 -4.511 1.369 1.00 0.00 O ATOM 344 CB LYS A 21 7.379 -4.202 2.748 1.00 0.00 C ATOM 345 CG LYS A 21 8.007 -5.408 3.451 1.00 0.00 C ATOM 346 CD LYS A 21 6.951 -6.206 4.218 1.00 0.00 C ATOM 347 CE LYS A 21 7.567 -7.447 4.866 1.00 0.00 C ATOM 348 NZ LYS A 21 6.526 -8.241 5.557 1.00 0.00 N ATOM 0 H LYS A 21 6.820 -2.221 1.374 1.00 0.00 H new ATOM 0 HA LYS A 21 9.114 -3.013 2.861 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.833 -3.598 3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.655 -4.544 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.491 -6.051 2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.783 -5.070 4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.500 -5.576 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.151 -6.504 3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.054 -8.058 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.337 -7.149 5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.961 -9.080 5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.080 -7.660 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.805 -8.541 4.870 1.00 0.00 H new ATOM 362 N ALA A 22 8.739 -4.317 -0.122 1.00 0.00 N ATOM 363 CA ALA A 22 9.322 -5.235 -1.086 1.00 0.00 C ATOM 364 C ALA A 22 10.212 -4.452 -2.055 1.00 0.00 C ATOM 365 O ALA A 22 10.739 -5.016 -3.012 1.00 0.00 O ATOM 366 CB ALA A 22 8.207 -5.997 -1.805 1.00 0.00 C ATOM 0 H ALA A 22 7.884 -3.856 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 22 9.949 -5.972 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.644 -6.685 -2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.622 -6.559 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.559 -5.290 -2.323 1.00 0.00 H new ATOM 372 N ARG A 23 10.350 -3.165 -1.772 1.00 0.00 N ATOM 373 CA ARG A 23 11.165 -2.299 -2.608 1.00 0.00 C ATOM 374 C ARG A 23 11.362 -0.942 -1.931 1.00 0.00 C ATOM 375 O ARG A 23 10.587 -0.014 -2.152 1.00 0.00 O ATOM 376 CB ARG A 23 10.517 -2.088 -3.978 1.00 0.00 C ATOM 377 CG ARG A 23 11.500 -1.441 -4.956 1.00 0.00 C ATOM 378 CD ARG A 23 10.885 -1.318 -6.351 1.00 0.00 C ATOM 379 NE ARG A 23 10.779 -2.653 -6.978 1.00 0.00 N ATOM 380 CZ ARG A 23 10.176 -2.887 -8.151 1.00 0.00 C ATOM 381 NH1 ARG A 23 9.687 -1.866 -8.869 1.00 0.00 N ATOM 382 NH2 ARG A 23 10.059 -4.142 -8.607 1.00 0.00 N ATOM 0 H ARG A 23 9.912 -2.701 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 23 12.131 -2.784 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.180 -3.045 -4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.634 -1.457 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.784 -0.454 -4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.412 -2.036 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.898 -0.860 -6.283 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.498 -0.664 -6.971 1.00 0.00 H new ATOM 0 HE ARG A 23 11.191 -3.446 -6.486 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.774 -0.911 -8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.228 -2.044 -9.762 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.429 -4.920 -8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.600 -4.319 -9.500 1.00 0.00 H new ATOM 396 N GLY A 24 12.407 -0.868 -1.118 1.00 0.00 N ATOM 397 CA GLY A 24 12.683 0.340 -0.361 1.00 0.00 C ATOM 398 C GLY A 24 13.212 1.450 -1.271 1.00 0.00 C ATOM 399 O GLY A 24 13.300 2.606 -0.861 1.00 0.00 O ATOM 0 H GLY A 24 13.072 -1.626 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.774 0.676 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.414 0.125 0.419 1.00 0.00 H new ATOM 403 N LYS A 25 13.553 1.058 -2.491 1.00 0.00 N ATOM 404 CA LYS A 25 14.022 2.013 -3.479 1.00 0.00 C ATOM 405 C LYS A 25 12.856 2.901 -3.920 1.00 0.00 C ATOM 406 O LYS A 25 13.064 4.022 -4.382 1.00 0.00 O ATOM 407 CB LYS A 25 14.716 1.291 -4.636 1.00 0.00 C ATOM 408 CG LYS A 25 16.011 0.625 -4.169 1.00 0.00 C ATOM 409 CD LYS A 25 16.618 -0.235 -5.280 1.00 0.00 C ATOM 410 CE LYS A 25 17.951 -0.842 -4.837 1.00 0.00 C ATOM 411 NZ LYS A 25 18.528 -1.668 -5.921 1.00 0.00 N ATOM 0 H LYS A 25 13.513 0.092 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 25 14.776 2.669 -3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.047 0.539 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.935 2.001 -5.433 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.727 1.388 -3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.811 0.007 -3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.924 -1.031 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.769 0.372 -6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.647 -0.048 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.802 -1.452 -3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.432 -2.073 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.869 -2.436 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.689 -1.076 -6.761 1.00 0.00 H new ATOM 425 N HIS A 26 11.655 2.367 -3.759 1.00 0.00 N ATOM 426 CA HIS A 26 10.458 3.080 -4.170 1.00 0.00 C ATOM 427 C HIS A 26 10.168 4.210 -3.181 1.00 0.00 C ATOM 428 O HIS A 26 10.344 4.034 -1.999 1.00 0.00 O ATOM 429 CB HIS A 26 9.279 2.117 -4.331 1.00 0.00 C ATOM 430 CG HIS A 26 8.017 2.770 -4.842 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.813 3.062 -6.179 1.00 0.00 N ATOM 432 CD2 HIS A 26 6.897 3.183 -4.182 1.00 0.00 C ATOM 433 CE1 HIS A 26 6.621 3.627 -6.306 1.00 0.00 C ATOM 434 NE2 HIS A 26 6.056 3.702 -5.067 1.00 0.00 N ATOM 435 OXT HIS A 26 9.743 5.301 -3.730 1.00 0.00 O ATOM 0 H HIS A 26 11.485 1.448 -3.349 1.00 0.00 H new ATOM 0 HA HIS A 26 10.619 3.532 -5.149 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.566 1.319 -5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.070 1.651 -3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.724 3.101 -3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.175 3.968 -7.229 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.138 4.093 -4.856 1.00 0.00 H new TER 444 HIS A 26