USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=3 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0806) USER MOD Single : A 7 MET CE :methyl -159:sc= -0.0719 (180deg=-0.47) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 3.085 18.073 5.902 1.00 0.00 N ATOM 26 CA LYS A 2 3.574 16.676 6.057 1.00 0.00 C ATOM 27 C LYS A 2 2.506 15.581 5.929 1.00 0.00 C ATOM 28 O LYS A 2 2.788 14.511 5.400 1.00 0.00 O ATOM 29 CB LYS A 2 4.360 16.536 7.378 1.00 0.00 C ATOM 30 CG LYS A 2 3.493 16.644 8.653 1.00 0.00 C ATOM 31 CD LYS A 2 4.255 17.265 9.835 1.00 0.00 C ATOM 32 CE LYS A 2 4.401 18.783 9.638 1.00 0.00 C ATOM 33 NZ LYS A 2 5.283 19.396 10.664 1.00 0.00 N ATOM 0 HA LYS A 2 4.231 16.504 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.871 15.573 7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.130 17.306 7.411 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.610 17.246 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.141 15.651 8.934 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.725 17.062 10.765 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.240 16.806 9.923 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.806 18.982 8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.417 19.250 9.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.354 20.420 10.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.884 19.229 11.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.230 18.969 10.608 1.00 0.00 H new ATOM 47 N LYS A 3 1.265 15.859 6.343 1.00 0.00 N ATOM 48 CA LYS A 3 0.111 14.946 6.241 1.00 0.00 C ATOM 49 C LYS A 3 -0.161 14.484 4.800 1.00 0.00 C ATOM 50 O LYS A 3 -0.469 13.315 4.571 1.00 0.00 O ATOM 51 CB LYS A 3 -1.106 15.633 6.890 1.00 0.00 C ATOM 52 CG LYS A 3 -2.149 14.626 7.411 1.00 0.00 C ATOM 53 CD LYS A 3 -2.820 15.141 8.699 1.00 0.00 C ATOM 54 CE LYS A 3 -3.595 14.064 9.472 1.00 0.00 C ATOM 55 NZ LYS A 3 -2.697 13.023 10.042 1.00 0.00 N ATOM 0 H LYS A 3 1.024 16.752 6.772 1.00 0.00 H new ATOM 0 HA LYS A 3 0.333 14.025 6.780 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.767 16.259 7.716 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.577 16.293 6.162 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.906 14.453 6.646 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.668 13.667 7.606 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.055 15.563 9.351 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.502 15.951 8.442 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.160 14.533 10.277 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.319 13.592 8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.237 12.416 10.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.305 12.444 9.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.921 13.481 10.561 1.00 0.00 H new ATOM 69 N LEU A 4 0.029 15.383 3.831 1.00 0.00 N ATOM 70 CA LEU A 4 -0.073 15.108 2.392 1.00 0.00 C ATOM 71 C LEU A 4 1.067 14.196 1.912 1.00 0.00 C ATOM 72 O LEU A 4 0.825 13.224 1.200 1.00 0.00 O ATOM 73 CB LEU A 4 -0.066 16.427 1.590 1.00 0.00 C ATOM 74 CG LEU A 4 -1.057 17.513 2.060 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.000 18.707 1.107 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.503 17.020 2.126 1.00 0.00 C ATOM 0 H LEU A 4 0.266 16.355 4.031 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.016 14.590 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.941 16.844 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.280 16.195 0.547 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.753 17.792 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.700 19.473 1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.010 19.118 1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.268 18.383 0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.149 17.831 2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.821 16.690 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.572 16.187 2.825 1.00 0.00 H new ATOM 88 N PHE A 5 2.307 14.476 2.331 1.00 0.00 N ATOM 89 CA PHE A 5 3.465 13.635 2.022 1.00 0.00 C ATOM 90 C PHE A 5 3.291 12.205 2.551 1.00 0.00 C ATOM 91 O PHE A 5 3.381 11.255 1.771 1.00 0.00 O ATOM 92 CB PHE A 5 4.744 14.279 2.584 1.00 0.00 C ATOM 93 CG PHE A 5 5.999 13.469 2.320 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.594 13.497 1.045 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.564 12.674 3.337 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.771 12.767 0.799 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.744 11.950 3.093 1.00 0.00 C ATOM 98 CZ PHE A 5 8.354 12.005 1.827 1.00 0.00 C ATOM 0 H PHE A 5 2.534 15.295 2.895 1.00 0.00 H new ATOM 0 HA PHE A 5 3.551 13.563 0.938 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.863 15.271 2.148 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.630 14.416 3.659 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.146 14.080 0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.090 12.621 4.306 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.227 12.792 -0.180 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.182 11.351 3.878 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.270 11.462 1.644 1.00 0.00 H new ATOM 108 N ILE A 6 2.966 12.053 3.843 1.00 0.00 N ATOM 109 CA ILE A 6 2.726 10.762 4.515 1.00 0.00 C ATOM 110 C ILE A 6 1.634 9.960 3.784 1.00 0.00 C ATOM 111 O ILE A 6 1.783 8.752 3.608 1.00 0.00 O ATOM 112 CB ILE A 6 2.410 10.967 6.017 1.00 0.00 C ATOM 113 CG1 ILE A 6 3.606 11.617 6.759 1.00 0.00 C ATOM 114 CG2 ILE A 6 2.079 9.623 6.696 1.00 0.00 C ATOM 115 CD1 ILE A 6 3.223 12.238 8.109 1.00 0.00 C ATOM 0 H ILE A 6 2.859 12.849 4.472 1.00 0.00 H new ATOM 0 HA ILE A 6 3.640 10.170 4.467 1.00 0.00 H new ATOM 0 HB ILE A 6 1.547 11.630 6.075 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.377 10.863 6.920 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.042 12.388 6.124 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.861 9.792 7.750 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.211 9.175 6.213 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.932 8.950 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.108 12.674 8.573 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.475 13.015 7.953 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.814 11.466 8.762 1.00 0.00 H new ATOM 127 N MET A 7 0.565 10.610 3.307 1.00 0.00 N ATOM 128 CA MET A 7 -0.490 9.977 2.500 1.00 0.00 C ATOM 129 C MET A 7 0.067 9.369 1.196 1.00 0.00 C ATOM 130 O MET A 7 -0.175 8.193 0.916 1.00 0.00 O ATOM 131 CB MET A 7 -1.592 11.004 2.184 1.00 0.00 C ATOM 132 CG MET A 7 -2.643 11.110 3.294 1.00 0.00 C ATOM 133 SD MET A 7 -4.111 10.062 3.074 1.00 0.00 S ATOM 134 CE MET A 7 -4.843 10.841 1.602 1.00 0.00 C ATOM 0 H MET A 7 0.405 11.604 3.472 1.00 0.00 H new ATOM 0 HA MET A 7 -0.911 9.159 3.084 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.136 11.982 2.027 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.083 10.728 1.251 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.173 10.854 4.243 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.966 12.148 3.368 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.902 10.588 1.545 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.732 11.923 1.670 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.335 10.479 0.708 1.00 0.00 H new ATOM 144 N ILE A 8 0.828 10.150 0.410 1.00 0.00 N ATOM 145 CA ILE A 8 1.402 9.704 -0.872 1.00 0.00 C ATOM 146 C ILE A 8 2.389 8.542 -0.670 1.00 0.00 C ATOM 147 O ILE A 8 2.230 7.483 -1.287 1.00 0.00 O ATOM 148 CB ILE A 8 2.106 10.891 -1.600 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.098 12.017 -1.925 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.779 10.421 -2.906 1.00 0.00 C ATOM 151 CD1 ILE A 8 1.759 13.352 -2.298 1.00 0.00 C ATOM 0 H ILE A 8 1.064 11.114 0.647 1.00 0.00 H new ATOM 0 HA ILE A 8 0.582 9.345 -1.495 1.00 0.00 H new ATOM 0 HB ILE A 8 2.869 11.277 -0.924 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.461 11.695 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.450 12.172 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.262 11.269 -3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.526 9.661 -2.677 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.026 10.001 -3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.988 14.092 -2.512 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.374 13.698 -1.467 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.385 13.214 -3.180 1.00 0.00 H new ATOM 163 N VAL A 9 3.363 8.701 0.231 1.00 0.00 N ATOM 164 CA VAL A 9 4.390 7.672 0.502 1.00 0.00 C ATOM 165 C VAL A 9 3.792 6.425 1.168 1.00 0.00 C ATOM 166 O VAL A 9 4.161 5.301 0.822 1.00 0.00 O ATOM 167 CB VAL A 9 5.588 8.225 1.306 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.226 9.415 0.580 1.00 0.00 C ATOM 169 CG2 VAL A 9 5.264 8.613 2.747 1.00 0.00 C ATOM 0 H VAL A 9 3.468 9.543 0.796 1.00 0.00 H new ATOM 0 HA VAL A 9 4.779 7.368 -0.470 1.00 0.00 H new ATOM 0 HB VAL A 9 6.293 7.396 1.368 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.067 9.789 1.164 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.578 9.096 -0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.487 10.207 0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.164 8.990 3.233 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.497 9.388 2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.900 7.739 3.286 1.00 0.00 H new ATOM 179 N GLY A 10 2.819 6.604 2.066 1.00 0.00 N ATOM 180 CA GLY A 10 2.097 5.536 2.765 1.00 0.00 C ATOM 181 C GLY A 10 1.298 4.642 1.817 1.00 0.00 C ATOM 182 O GLY A 10 1.340 3.419 1.954 1.00 0.00 O ATOM 0 H GLY A 10 2.500 7.534 2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.809 4.925 3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.420 5.979 3.496 1.00 0.00 H new ATOM 186 N GLY A 11 0.607 5.230 0.834 1.00 0.00 N ATOM 187 CA GLY A 11 -0.116 4.493 -0.211 1.00 0.00 C ATOM 188 C GLY A 11 0.813 3.565 -1.004 1.00 0.00 C ATOM 189 O GLY A 11 0.498 2.389 -1.202 1.00 0.00 O ATOM 0 H GLY A 11 0.533 6.243 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.913 3.906 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.590 5.200 -0.892 1.00 0.00 H new ATOM 193 N LEU A 12 1.985 4.073 -1.411 1.00 0.00 N ATOM 194 CA LEU A 12 3.036 3.314 -2.091 1.00 0.00 C ATOM 195 C LEU A 12 3.504 2.085 -1.286 1.00 0.00 C ATOM 196 O LEU A 12 3.518 0.973 -1.815 1.00 0.00 O ATOM 197 CB LEU A 12 4.217 4.260 -2.417 1.00 0.00 C ATOM 198 CG LEU A 12 4.696 4.188 -3.876 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.003 2.760 -4.333 1.00 0.00 C ATOM 200 CD2 LEU A 12 3.662 4.843 -4.796 1.00 0.00 C ATOM 0 H LEU A 12 2.232 5.053 -1.270 1.00 0.00 H new ATOM 0 HA LEU A 12 2.620 2.917 -3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.920 5.285 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.053 4.020 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 12 5.636 4.736 -3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.336 2.774 -5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.788 2.338 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.104 2.150 -4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.007 4.789 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.710 4.320 -4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.531 5.887 -4.512 1.00 0.00 H new ATOM 278 N ILE A 17 1.598 -4.656 0.688 1.00 0.00 N ATOM 279 CA ILE A 17 0.669 -5.420 1.534 1.00 0.00 C ATOM 280 C ILE A 17 -0.558 -5.869 0.725 1.00 0.00 C ATOM 281 O ILE A 17 -0.906 -7.051 0.727 1.00 0.00 O ATOM 282 CB ILE A 17 0.240 -4.604 2.779 1.00 0.00 C ATOM 283 CG1 ILE A 17 1.418 -3.909 3.501 1.00 0.00 C ATOM 284 CG2 ILE A 17 -0.550 -5.488 3.757 1.00 0.00 C ATOM 285 CD1 ILE A 17 2.551 -4.830 3.973 1.00 0.00 C ATOM 0 HA ILE A 17 1.192 -6.309 1.886 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.403 -3.804 2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.840 -3.161 2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.025 -3.376 4.366 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.843 -4.898 4.625 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.442 -5.872 3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.074 -6.322 4.079 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.322 -4.236 4.465 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.155 -5.564 4.675 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.982 -5.345 3.115 1.00 0.00 H new ATOM 297 N VAL A 18 -1.204 -4.948 -0.001 1.00 0.00 N ATOM 298 CA VAL A 18 -2.391 -5.235 -0.829 1.00 0.00 C ATOM 299 C VAL A 18 -2.097 -6.301 -1.893 1.00 0.00 C ATOM 300 O VAL A 18 -2.877 -7.240 -2.052 1.00 0.00 O ATOM 301 CB VAL A 18 -2.958 -3.953 -1.478 1.00 0.00 C ATOM 302 CG1 VAL A 18 -4.176 -4.243 -2.366 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.423 -2.946 -0.417 1.00 0.00 C ATOM 0 H VAL A 18 -0.917 -3.970 -0.033 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.153 -5.635 -0.160 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.141 -3.547 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.540 -3.312 -2.800 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.890 -4.928 -3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.965 -4.695 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.816 -2.056 -0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.204 -3.397 0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.580 -2.669 0.216 1.00 0.00 H new ATOM 313 N PHE A 19 -0.962 -6.203 -2.593 1.00 0.00 N ATOM 314 CA PHE A 19 -0.534 -7.178 -3.601 1.00 0.00 C ATOM 315 C PHE A 19 -0.316 -8.579 -3.008 1.00 0.00 C ATOM 316 O PHE A 19 -0.693 -9.569 -3.635 1.00 0.00 O ATOM 317 CB PHE A 19 0.728 -6.673 -4.319 1.00 0.00 C ATOM 318 CG PHE A 19 1.261 -7.617 -5.387 1.00 0.00 C ATOM 319 CD1 PHE A 19 0.416 -8.083 -6.415 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.603 -8.047 -5.347 1.00 0.00 C ATOM 321 CE1 PHE A 19 0.902 -8.982 -7.382 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.091 -8.938 -6.321 1.00 0.00 C ATOM 323 CZ PHE A 19 2.240 -9.411 -7.336 1.00 0.00 C ATOM 0 H PHE A 19 -0.305 -5.432 -2.473 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.339 -7.276 -4.329 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.509 -5.709 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.509 -6.503 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.610 -7.748 -6.460 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.259 -7.691 -4.566 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.246 -9.343 -8.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.122 -9.259 -6.289 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.613 -10.102 -8.078 1.00 0.00 H new ATOM 333 N ALA A 20 0.225 -8.680 -1.788 1.00 0.00 N ATOM 334 CA ALA A 20 0.374 -9.953 -1.083 1.00 0.00 C ATOM 335 C ALA A 20 -0.988 -10.641 -0.867 1.00 0.00 C ATOM 336 O ALA A 20 -1.143 -11.824 -1.183 1.00 0.00 O ATOM 337 CB ALA A 20 1.121 -9.715 0.236 1.00 0.00 C ATOM 0 H ALA A 20 0.572 -7.877 -1.263 1.00 0.00 H new ATOM 0 HA ALA A 20 0.963 -10.637 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.235 -10.661 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.105 -9.296 0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.555 -9.019 0.854 1.00 0.00 H new ATOM 343 N VAL A 21 -1.994 -9.895 -0.389 1.00 0.00 N ATOM 344 CA VAL A 21 -3.370 -10.397 -0.206 1.00 0.00 C ATOM 345 C VAL A 21 -4.052 -10.731 -1.544 1.00 0.00 C ATOM 346 O VAL A 21 -4.690 -11.776 -1.664 1.00 0.00 O ATOM 347 CB VAL A 21 -4.238 -9.431 0.624 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.631 -10.021 0.886 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.595 -9.150 1.991 1.00 0.00 C ATOM 0 H VAL A 21 -1.879 -8.919 -0.116 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.278 -11.325 0.358 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.321 -8.511 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.220 -9.317 1.474 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.131 -10.208 -0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.532 -10.958 1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.227 -8.466 2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.488 -10.085 2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.613 -8.700 1.846 1.00 0.00 H new ATOM 359 N LEU A 22 -3.893 -9.902 -2.579 1.00 0.00 N ATOM 360 CA LEU A 22 -4.408 -10.194 -3.924 1.00 0.00 C ATOM 361 C LEU A 22 -3.808 -11.479 -4.519 1.00 0.00 C ATOM 362 O LEU A 22 -4.536 -12.288 -5.097 1.00 0.00 O ATOM 363 CB LEU A 22 -4.162 -8.990 -4.854 1.00 0.00 C ATOM 364 CG LEU A 22 -5.333 -7.992 -4.853 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.898 -6.653 -5.448 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.503 -8.513 -5.695 1.00 0.00 C ATOM 0 H LEU A 22 -3.404 -9.009 -2.511 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.481 -10.366 -3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.252 -8.477 -4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.996 -9.348 -5.870 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.645 -7.868 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.739 -5.960 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.081 -6.240 -4.856 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.562 -6.803 -6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.316 -7.787 -5.676 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.173 -8.662 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.853 -9.461 -5.285 1.00 0.00 H new ATOM 378 N SER A 23 -2.494 -11.686 -4.349 1.00 0.00 N ATOM 379 CA SER A 23 -1.815 -12.893 -4.814 1.00 0.00 C ATOM 380 C SER A 23 -2.267 -14.146 -4.051 1.00 0.00 C ATOM 381 O SER A 23 -2.716 -15.100 -4.692 1.00 0.00 O ATOM 382 CB SER A 23 -0.291 -12.702 -4.688 1.00 0.00 C ATOM 383 OG SER A 23 0.393 -13.821 -5.229 1.00 0.00 O ATOM 0 H SER A 23 -1.877 -11.019 -3.885 1.00 0.00 H new ATOM 0 HA SER A 23 -2.083 -13.049 -5.859 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.013 -11.795 -5.210 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.019 -12.573 -3.640 1.00 0.00 H new ATOM 0 HG SER A 23 1.360 -13.686 -5.144 1.00 0.00 H new ATOM 389 N ILE A 24 -2.291 -14.132 -2.707 1.00 0.00 N ATOM 390 CA ILE A 24 -2.720 -15.295 -1.899 1.00 0.00 C ATOM 391 C ILE A 24 -4.196 -15.666 -2.139 1.00 0.00 C ATOM 392 O ILE A 24 -4.522 -16.851 -2.198 1.00 0.00 O ATOM 393 CB ILE A 24 -2.381 -15.113 -0.399 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.399 -16.463 0.351 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.339 -14.134 0.275 1.00 0.00 C ATOM 396 CD1 ILE A 24 -1.657 -16.421 1.693 1.00 0.00 C ATOM 0 H ILE A 24 -2.017 -13.323 -2.150 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.140 -16.151 -2.244 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.373 -14.701 -0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.433 -16.761 0.525 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.949 -17.228 -0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.072 -14.030 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.271 -13.163 -0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.359 -14.510 0.195 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.708 -17.401 2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.614 -16.153 1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.121 -15.679 2.342 1.00 0.00 H new ATOM 408 N LYS A 25 -5.087 -14.682 -2.358 1.00 0.00 N ATOM 409 CA LYS A 25 -6.506 -14.899 -2.709 1.00 0.00 C ATOM 410 C LYS A 25 -6.661 -15.750 -3.978 1.00 0.00 C ATOM 411 O LYS A 25 -7.585 -16.559 -4.069 1.00 0.00 O ATOM 412 CB LYS A 25 -7.202 -13.539 -2.918 1.00 0.00 C ATOM 413 CG LYS A 25 -7.720 -12.870 -1.631 1.00 0.00 C ATOM 414 CD LYS A 25 -9.239 -13.038 -1.433 1.00 0.00 C ATOM 415 CE LYS A 25 -9.679 -14.453 -1.028 1.00 0.00 C ATOM 416 NZ LYS A 25 -9.470 -14.708 0.423 1.00 0.00 N ATOM 0 H LYS A 25 -4.838 -13.695 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.970 -15.440 -1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.502 -12.861 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.040 -13.678 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.198 -13.294 -0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.478 -11.807 -1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.572 -12.336 -0.669 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.745 -12.766 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.733 -14.589 -1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.120 -15.187 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.780 -15.674 0.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.461 -14.604 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.023 -14.025 0.979 1.00 0.00 H new ATOM 430 N LYS A 26 -5.751 -15.571 -4.943 1.00 0.00 N ATOM 431 CA LYS A 26 -5.708 -16.273 -6.235 1.00 0.00 C ATOM 432 C LYS A 26 -5.065 -17.673 -6.174 1.00 0.00 C ATOM 433 O LYS A 26 -5.191 -18.420 -7.149 1.00 0.00 O ATOM 434 CB LYS A 26 -4.987 -15.366 -7.255 1.00 0.00 C ATOM 435 CG LYS A 26 -5.688 -15.353 -8.622 1.00 0.00 C ATOM 436 CD LYS A 26 -5.014 -14.350 -9.569 1.00 0.00 C ATOM 437 CE LYS A 26 -5.594 -14.471 -10.983 1.00 0.00 C ATOM 438 NZ LYS A 26 -4.986 -13.481 -11.910 1.00 0.00 N ATOM 0 H LYS A 26 -4.988 -14.902 -4.841 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.736 -16.462 -6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.939 -14.350 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.960 -15.708 -7.379 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.659 -16.350 -9.060 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.738 -15.091 -8.495 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.158 -13.336 -9.196 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.939 -14.531 -9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.423 -15.478 -11.362 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.673 -14.323 -10.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.402 -13.591 -12.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.171 -12.519 -11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.959 -13.639 -11.962 1.00 0.00 H new