USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ -134:sc= -0.291 (180deg=-1.51!) USER MOD Single : A 12 HIS : no HD1:sc= -3.16! C(o=-3.2!,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= -0.0214 (180deg=-0.225) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -13.210 -1.302 2.644 1.00 0.00 N ATOM 69 CA ARG A 5 -12.639 0.016 2.423 1.00 0.00 C ATOM 70 C ARG A 5 -12.081 0.578 3.732 1.00 0.00 C ATOM 71 O ARG A 5 -11.075 1.289 3.728 1.00 0.00 O ATOM 72 CB ARG A 5 -13.684 0.982 1.865 1.00 0.00 C ATOM 73 CG ARG A 5 -13.105 1.817 0.721 1.00 0.00 C ATOM 74 CD ARG A 5 -13.850 3.145 0.578 1.00 0.00 C ATOM 75 NE ARG A 5 -13.168 4.005 -0.414 1.00 0.00 N ATOM 76 CZ ARG A 5 -13.698 5.122 -0.930 1.00 0.00 C ATOM 77 NH1 ARG A 5 -14.919 5.524 -0.552 1.00 0.00 N ATOM 78 NH2 ARG A 5 -13.005 5.841 -1.825 1.00 0.00 N ATOM 0 HA ARG A 5 -11.834 -0.089 1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.549 0.422 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.036 1.641 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.048 2.007 0.904 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.171 1.257 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.879 2.962 0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.894 3.652 1.542 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.236 3.730 -0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.447 4.979 0.130 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.321 6.375 -0.946 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.075 5.537 -2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.408 6.691 -2.218 1.00 0.00 H new ATOM 89 N LEU A 6 -12.755 0.240 4.821 1.00 0.00 N ATOM 90 CA LEU A 6 -12.340 0.703 6.133 1.00 0.00 C ATOM 91 C LEU A 6 -11.127 -0.109 6.595 1.00 0.00 C ATOM 92 O LEU A 6 -10.088 0.457 6.929 1.00 0.00 O ATOM 93 CB LEU A 6 -13.514 0.663 7.113 1.00 0.00 C ATOM 94 CG LEU A 6 -14.677 1.610 6.804 1.00 0.00 C ATOM 95 CD1 LEU A 6 -15.992 1.062 7.364 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.382 3.023 7.310 1.00 0.00 C ATOM 0 H LEU A 6 -13.587 -0.350 4.821 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.029 1.747 6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.900 -0.356 7.146 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.138 0.894 8.110 1.00 0.00 H new ATOM 0 HG LEU A 6 -14.789 1.673 5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -16.802 1.753 7.131 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.202 0.091 6.915 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -15.909 0.951 8.445 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.224 3.676 7.078 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.229 2.998 8.389 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.483 3.403 6.824 1.00 0.00 H new ATOM 107 N GLY A 7 -11.301 -1.424 6.599 1.00 0.00 N ATOM 108 CA GLY A 7 -10.233 -2.318 7.012 1.00 0.00 C ATOM 109 C GLY A 7 -8.873 -1.803 6.541 1.00 0.00 C ATOM 110 O GLY A 7 -8.240 -0.996 7.221 1.00 0.00 O ATOM 0 H GLY A 7 -12.165 -1.890 6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.233 -2.413 8.098 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.410 -3.313 6.605 1.00 0.00 H new ATOM 114 N ARG A 8 -8.462 -2.291 5.380 1.00 0.00 N ATOM 115 CA ARG A 8 -7.186 -1.892 4.810 1.00 0.00 C ATOM 116 C ARG A 8 -7.341 -1.602 3.315 1.00 0.00 C ATOM 117 O ARG A 8 -7.029 -2.452 2.481 1.00 0.00 O ATOM 118 CB ARG A 8 -6.128 -2.980 5.007 1.00 0.00 C ATOM 119 CG ARG A 8 -5.325 -2.740 6.287 1.00 0.00 C ATOM 120 CD ARG A 8 -5.486 -3.906 7.262 1.00 0.00 C ATOM 121 NE ARG A 8 -5.580 -3.397 8.648 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.975 -4.135 9.694 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.314 -5.419 9.519 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.030 -3.590 10.918 1.00 0.00 N ATOM 0 H ARG A 8 -8.990 -2.959 4.818 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.860 -0.989 5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.610 -3.956 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.455 -2.997 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.271 -2.611 6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.657 -1.816 6.761 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.381 -4.477 7.014 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.639 -4.586 7.172 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.328 -2.423 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.271 -5.835 8.589 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.615 -5.980 10.316 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.771 -2.613 11.053 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.331 -4.153 11.714 1.00 0.00 H new ATOM 135 N LYS A 9 -7.820 -0.403 3.022 1.00 0.00 N ATOM 136 CA LYS A 9 -8.020 0.006 1.641 1.00 0.00 C ATOM 137 C LYS A 9 -7.383 1.381 1.427 1.00 0.00 C ATOM 138 O LYS A 9 -6.698 1.601 0.431 1.00 0.00 O ATOM 139 CB LYS A 9 -9.504 -0.049 1.277 1.00 0.00 C ATOM 140 CG LYS A 9 -9.717 0.282 -0.203 1.00 0.00 C ATOM 141 CD LYS A 9 -9.802 -0.995 -1.043 1.00 0.00 C ATOM 142 CE LYS A 9 -11.206 -1.601 -0.978 1.00 0.00 C ATOM 143 NZ LYS A 9 -11.269 -2.648 0.067 1.00 0.00 N ATOM 0 H LYS A 9 -8.076 0.299 3.716 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.524 -0.686 0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.899 -1.042 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.060 0.656 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.633 0.862 -0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.897 0.904 -0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.546 -0.771 -2.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.072 -1.720 -0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.936 -0.821 -0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.470 -2.028 -1.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.752 -3.488 -0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.305 -2.905 0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.795 -2.287 0.889 1.00 0.00 H new ATOM 153 N ILE A 10 -7.636 2.270 2.376 1.00 0.00 N ATOM 154 CA ILE A 10 -7.096 3.617 2.302 1.00 0.00 C ATOM 155 C ILE A 10 -5.581 3.544 2.104 1.00 0.00 C ATOM 156 O ILE A 10 -5.053 4.078 1.129 1.00 0.00 O ATOM 157 CB ILE A 10 -7.517 4.431 3.528 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.035 4.391 3.717 1.00 0.00 C ATOM 159 CG2 ILE A 10 -6.987 5.864 3.442 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.423 4.839 5.127 1.00 0.00 C ATOM 0 H ILE A 10 -8.208 2.084 3.200 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.506 4.145 1.441 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.071 3.975 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.514 5.037 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.401 3.380 3.539 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.300 6.421 4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.898 5.847 3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.385 6.346 2.549 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.507 4.801 5.235 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.962 4.176 5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.077 5.859 5.293 1.00 0.00 H new ATOM 171 N ALA A 11 -4.923 2.879 3.043 1.00 0.00 N ATOM 172 CA ALA A 11 -3.480 2.730 2.984 1.00 0.00 C ATOM 173 C ALA A 11 -3.131 1.512 2.126 1.00 0.00 C ATOM 174 O ALA A 11 -3.600 1.391 0.994 1.00 0.00 O ATOM 175 CB ALA A 11 -2.919 2.623 4.404 1.00 0.00 C ATOM 0 H ALA A 11 -5.364 2.437 3.850 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.023 3.603 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.836 2.511 4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.168 3.525 4.963 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.353 1.756 4.902 1.00 0.00 H new ATOM 181 N HIS A 12 -2.314 0.639 2.696 1.00 0.00 N ATOM 182 CA HIS A 12 -1.898 -0.565 1.998 1.00 0.00 C ATOM 183 C HIS A 12 -1.478 -0.210 0.570 1.00 0.00 C ATOM 184 O HIS A 12 -2.317 0.144 -0.258 1.00 0.00 O ATOM 185 CB HIS A 12 -2.998 -1.627 2.045 1.00 0.00 C ATOM 186 CG HIS A 12 -2.728 -2.747 3.021 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.597 -2.790 3.819 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.451 -3.865 3.319 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.649 -3.888 4.558 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.798 -4.554 4.248 1.00 0.00 N ATOM 0 H HIS A 12 -1.929 0.742 3.635 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.032 -0.999 2.498 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.941 -1.148 2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.124 -2.050 1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.395 -4.143 2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.910 -4.201 5.280 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.105 -5.435 4.661 1.00 0.00 H new ATOM 197 N GLY A 13 -0.181 -0.318 0.327 1.00 0.00 N ATOM 198 CA GLY A 13 0.362 -0.015 -0.987 1.00 0.00 C ATOM 199 C GLY A 13 0.966 1.392 -1.019 1.00 0.00 C ATOM 200 O GLY A 13 1.535 1.804 -2.029 1.00 0.00 O ATOM 0 H GLY A 13 0.511 -0.611 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.125 -0.748 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.425 -0.094 -1.737 1.00 0.00 H new ATOM 204 N VAL A 14 0.823 2.087 0.099 1.00 0.00 N ATOM 205 CA VAL A 14 1.348 3.438 0.213 1.00 0.00 C ATOM 206 C VAL A 14 2.045 3.598 1.564 1.00 0.00 C ATOM 207 O VAL A 14 3.123 4.186 1.647 1.00 0.00 O ATOM 208 CB VAL A 14 0.225 4.455 -0.007 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.439 4.832 1.319 1.00 0.00 C ATOM 210 CG2 VAL A 14 0.747 5.698 -0.730 1.00 0.00 C ATOM 0 H VAL A 14 0.351 1.741 0.934 1.00 0.00 H new ATOM 0 HA VAL A 14 2.094 3.625 -0.560 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.530 3.990 -0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.233 5.556 1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.861 3.940 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.304 5.270 1.986 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.070 6.405 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.530 6.165 -0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.154 5.411 -1.700 1.00 0.00 H new ATOM 220 N LYS A 15 1.402 3.064 2.593 1.00 0.00 N ATOM 221 CA LYS A 15 1.946 3.140 3.938 1.00 0.00 C ATOM 222 C LYS A 15 3.167 2.222 4.041 1.00 0.00 C ATOM 223 O LYS A 15 4.115 2.524 4.765 1.00 0.00 O ATOM 224 CB LYS A 15 0.862 2.839 4.973 1.00 0.00 C ATOM 225 CG LYS A 15 0.206 4.128 5.471 1.00 0.00 C ATOM 226 CD LYS A 15 0.817 4.578 6.800 1.00 0.00 C ATOM 227 CE LYS A 15 1.942 5.589 6.573 1.00 0.00 C ATOM 228 NZ LYS A 15 1.386 6.895 6.150 1.00 0.00 N ATOM 0 H LYS A 15 0.509 2.577 2.522 1.00 0.00 H new ATOM 0 HA LYS A 15 2.287 4.152 4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.106 2.188 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.297 2.300 5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.329 4.914 4.726 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.865 3.971 5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.044 5.023 7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.204 3.713 7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.519 5.712 7.489 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.627 5.215 5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.093 7.641 6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.142 6.858 5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.532 7.105 6.705 1.00 0.00 H new ATOM 238 N LYS A 16 3.104 1.122 3.307 1.00 0.00 N ATOM 239 CA LYS A 16 4.192 0.158 3.309 1.00 0.00 C ATOM 240 C LYS A 16 4.926 0.223 1.967 1.00 0.00 C ATOM 241 O LYS A 16 6.141 0.046 1.911 1.00 0.00 O ATOM 242 CB LYS A 16 3.671 -1.238 3.658 1.00 0.00 C ATOM 243 CG LYS A 16 2.143 -1.272 3.646 1.00 0.00 C ATOM 244 CD LYS A 16 1.566 -0.424 4.784 1.00 0.00 C ATOM 245 CE LYS A 16 0.840 -1.299 5.806 1.00 0.00 C ATOM 246 NZ LYS A 16 1.745 -1.649 6.925 1.00 0.00 N ATOM 0 H LYS A 16 2.317 0.876 2.707 1.00 0.00 H new ATOM 0 HA LYS A 16 4.918 0.404 4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.060 -1.964 2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.037 -1.531 4.642 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.775 -0.902 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.798 -2.301 3.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.369 0.126 5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.876 0.315 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.034 -0.772 6.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.479 -2.208 5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.236 -2.243 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.566 -2.170 6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.069 -0.779 7.395 1.00 0.00 H new ATOM 256 N TYR A 17 4.154 0.477 0.919 1.00 0.00 N ATOM 257 CA TYR A 17 4.716 0.567 -0.418 1.00 0.00 C ATOM 258 C TYR A 17 5.270 1.969 -0.686 1.00 0.00 C ATOM 259 O TYR A 17 6.367 2.114 -1.222 1.00 0.00 O ATOM 260 CB TYR A 17 3.558 0.295 -1.380 1.00 0.00 C ATOM 261 CG TYR A 17 3.372 -1.182 -1.729 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.337 -2.128 -0.724 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.237 -1.570 -3.046 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.161 -3.519 -1.052 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.062 -2.961 -3.374 1.00 0.00 C ATOM 266 CZ TYR A 17 3.033 -3.867 -2.361 1.00 0.00 C ATOM 267 OH TYR A 17 2.867 -5.181 -2.669 1.00 0.00 O ATOM 0 H TYR A 17 3.146 0.623 0.969 1.00 0.00 H new ATOM 0 HA TYR A 17 5.535 -0.141 -0.540 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.636 0.672 -0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.724 0.857 -2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.442 -1.825 0.307 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.263 -0.830 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.131 -4.270 -0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.956 -3.277 -4.401 1.00 0.00 H new ATOM 0 HH TYR A 17 2.788 -5.282 -3.641 1.00 0.00 H new ATOM 276 N GLY A 18 4.484 2.964 -0.304 1.00 0.00 N ATOM 277 CA GLY A 18 4.881 4.349 -0.496 1.00 0.00 C ATOM 278 C GLY A 18 6.301 4.589 0.023 1.00 0.00 C ATOM 279 O GLY A 18 7.136 5.149 -0.684 1.00 0.00 O ATOM 0 H GLY A 18 3.573 2.839 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.829 4.603 -1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.184 5.006 0.024 1.00 0.00 H new ATOM 308 N VAL A 21 10.835 1.645 2.212 1.00 0.00 N ATOM 309 CA VAL A 21 12.164 1.887 2.747 1.00 0.00 C ATOM 310 C VAL A 21 13.049 0.670 2.472 1.00 0.00 C ATOM 311 O VAL A 21 12.640 -0.254 1.771 1.00 0.00 O ATOM 312 CB VAL A 21 12.074 2.238 4.235 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.780 2.994 4.543 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.195 0.981 5.101 1.00 0.00 C ATOM 0 HA VAL A 21 12.625 2.742 2.253 1.00 0.00 H new ATOM 0 HB VAL A 21 12.910 2.894 4.477 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.741 3.231 5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.751 3.917 3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.924 2.373 4.278 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.128 1.256 6.153 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.388 0.290 4.855 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.155 0.500 4.912 1.00 0.00 H new ATOM 324 N LEU A 22 14.247 0.711 3.037 1.00 0.00 N ATOM 325 CA LEU A 22 15.194 -0.377 2.861 1.00 0.00 C ATOM 326 C LEU A 22 16.178 -0.015 1.747 1.00 0.00 C ATOM 327 O LEU A 22 17.331 0.317 2.017 1.00 0.00 O ATOM 328 CB LEU A 22 14.456 -1.696 2.624 1.00 0.00 C ATOM 329 CG LEU A 22 15.215 -2.968 3.013 1.00 0.00 C ATOM 330 CD1 LEU A 22 16.564 -3.043 2.298 1.00 0.00 C ATOM 331 CD2 LEU A 22 15.364 -3.073 4.533 1.00 0.00 C ATOM 0 H LEU A 22 14.583 1.480 3.617 1.00 0.00 H new ATOM 0 HA LEU A 22 15.779 -0.524 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.519 -1.671 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.197 -1.760 1.567 1.00 0.00 H new ATOM 0 HG LEU A 22 14.631 -3.828 2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 22 17.082 -3.956 2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 22 16.405 -3.048 1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 22 17.169 -2.179 2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.906 -3.985 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.915 -2.209 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.377 -3.100 4.994 1.00 0.00 H new ATOM 342 N ARG A 23 15.688 -0.094 0.518 1.00 0.00 N ATOM 343 CA ARG A 23 16.511 0.220 -0.638 1.00 0.00 C ATOM 344 C ARG A 23 16.596 1.736 -0.831 1.00 0.00 C ATOM 345 O ARG A 23 17.136 2.208 -1.831 1.00 0.00 O ATOM 346 CB ARG A 23 15.943 -0.417 -1.907 1.00 0.00 C ATOM 347 CG ARG A 23 15.807 -1.932 -1.745 1.00 0.00 C ATOM 348 CD ARG A 23 16.551 -2.672 -2.858 1.00 0.00 C ATOM 349 NE ARG A 23 16.277 -4.124 -2.773 1.00 0.00 N ATOM 350 CZ ARG A 23 16.944 -5.056 -3.466 1.00 0.00 C ATOM 351 NH1 ARG A 23 17.929 -4.694 -4.300 1.00 0.00 N ATOM 352 NH2 ARG A 23 16.626 -6.350 -3.325 1.00 0.00 N ATOM 0 H ARG A 23 14.731 -0.371 0.298 1.00 0.00 H new ATOM 0 HA ARG A 23 17.507 -0.184 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.969 0.017 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.594 -0.195 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 23 16.202 -2.234 -0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.753 -2.210 -1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.239 -2.291 -3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.622 -2.490 -2.773 1.00 0.00 H new ATOM 0 HE ARG A 23 15.534 -4.434 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.171 -3.709 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.437 -5.404 -4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.876 -6.625 -2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.134 -7.060 -3.852 1.00 0.00 H new ATOM 363 N ILE A 24 16.058 2.457 0.142 1.00 0.00 N ATOM 364 CA ILE A 24 16.066 3.908 0.092 1.00 0.00 C ATOM 365 C ILE A 24 16.530 4.459 1.443 1.00 0.00 C ATOM 366 O ILE A 24 17.329 5.393 1.496 1.00 0.00 O ATOM 367 CB ILE A 24 14.702 4.438 -0.353 1.00 0.00 C ATOM 368 CG1 ILE A 24 13.568 3.714 0.378 1.00 0.00 C ATOM 369 CG2 ILE A 24 14.549 4.353 -1.873 1.00 0.00 C ATOM 370 CD1 ILE A 24 12.366 4.638 0.577 1.00 0.00 C ATOM 0 H ILE A 24 15.613 2.062 0.971 1.00 0.00 H new ATOM 0 HA ILE A 24 16.777 4.258 -0.657 1.00 0.00 H new ATOM 0 HB ILE A 24 14.640 5.492 -0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.265 2.836 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.923 3.359 1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.570 4.736 -2.162 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.327 4.948 -2.351 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.640 3.314 -2.190 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.575 4.099 1.098 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.666 5.503 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.999 4.971 -0.394 1.00 0.00 H new ATOM 381 N ILE A 25 16.008 3.857 2.501 1.00 0.00 N ATOM 382 CA ILE A 25 16.357 4.275 3.848 1.00 0.00 C ATOM 383 C ILE A 25 17.236 3.205 4.498 1.00 0.00 C ATOM 384 O ILE A 25 18.002 3.498 5.414 1.00 0.00 O ATOM 385 CB ILE A 25 15.097 4.606 4.650 1.00 0.00 C ATOM 386 CG1 ILE A 25 13.901 4.831 3.724 1.00 0.00 C ATOM 387 CG2 ILE A 25 15.336 5.800 5.578 1.00 0.00 C ATOM 388 CD1 ILE A 25 12.669 5.277 4.516 1.00 0.00 C ATOM 0 H ILE A 25 15.346 3.083 2.453 1.00 0.00 H new ATOM 0 HA ILE A 25 16.941 5.195 3.822 1.00 0.00 H new ATOM 0 HB ILE A 25 14.859 3.750 5.281 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.151 5.586 2.978 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.677 3.911 3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.425 6.015 6.137 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.141 5.565 6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.612 6.672 4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.833 5.430 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.407 4.509 5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 25 12.888 6.210 5.035 1.00 0.00 H new ATOM 399 N ARG A 26 17.095 1.986 3.998 1.00 0.00 N ATOM 400 CA ARG A 26 17.866 0.869 4.519 1.00 0.00 C ATOM 401 C ARG A 26 17.873 0.897 6.047 1.00 0.00 C ATOM 402 O ARG A 26 18.709 0.252 6.679 1.00 0.00 O ATOM 403 CB ARG A 26 19.309 0.911 4.007 1.00 0.00 C ATOM 404 CG ARG A 26 19.415 1.754 2.734 1.00 0.00 C ATOM 405 CD ARG A 26 19.959 0.922 1.572 1.00 0.00 C ATOM 406 NE ARG A 26 21.360 1.305 1.286 1.00 0.00 N ATOM 407 CZ ARG A 26 22.069 0.846 0.245 1.00 0.00 C ATOM 408 NH1 ARG A 26 21.511 -0.018 -0.614 1.00 0.00 N ATOM 409 NH2 ARG A 26 23.333 1.249 0.067 1.00 0.00 N ATOM 0 H ARG A 26 16.458 1.747 3.238 1.00 0.00 H new ATOM 0 HA ARG A 26 17.396 -0.051 4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 26 19.960 1.325 4.777 1.00 0.00 H new ATOM 0 HB3 ARG A 26 19.657 -0.102 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 26 18.434 2.152 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.068 2.608 2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.906 -0.139 1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.344 1.075 0.685 1.00 0.00 H new ATOM 0 HE ARG A 26 21.815 1.960 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 26 20.548 -0.325 -0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 26 22.049 -0.368 -1.407 1.00 0.00 H new ATOM 0 HH21 ARG A 26 23.756 1.905 0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 26 23.873 0.900 -0.725 1.00 0.00 H new ATOM 420 N ILE A 27 16.932 1.648 6.599 1.00 0.00 N ATOM 421 CA ILE A 27 16.819 1.767 8.043 1.00 0.00 C ATOM 422 C ILE A 27 15.443 1.268 8.485 1.00 0.00 C ATOM 423 O ILE A 27 15.341 0.427 9.378 1.00 0.00 O ATOM 424 CB ILE A 27 17.126 3.199 8.488 1.00 0.00 C ATOM 425 CG1 ILE A 27 18.484 3.661 7.956 1.00 0.00 C ATOM 426 CG2 ILE A 27 17.030 3.334 10.009 1.00 0.00 C ATOM 427 CD1 ILE A 27 18.364 4.998 7.224 1.00 0.00 C ATOM 0 H ILE A 27 16.240 2.181 6.072 1.00 0.00 H new ATOM 0 HA ILE A 27 17.560 1.138 8.536 1.00 0.00 H new ATOM 0 HB ILE A 27 16.372 3.858 8.058 1.00 0.00 H new ATOM 0 HG12 ILE A 27 19.188 3.758 8.783 1.00 0.00 H new ATOM 0 HG13 ILE A 27 18.888 2.908 7.280 1.00 0.00 H new ATOM 0 HG21 ILE A 27 17.253 4.361 10.298 1.00 0.00 H new ATOM 0 HG22 ILE A 27 16.022 3.076 10.334 1.00 0.00 H new ATOM 0 HG23 ILE A 27 17.747 2.661 10.480 1.00 0.00 H new ATOM 0 HD11 ILE A 27 19.345 5.301 6.857 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.679 4.892 6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.983 5.755 7.909 1.00 0.00 H new ATOM 438 N ALA A 28 14.418 1.807 7.841 1.00 0.00 N ATOM 439 CA ALA A 28 13.052 1.425 8.158 1.00 0.00 C ATOM 440 C ALA A 28 12.738 1.822 9.603 1.00 0.00 C ATOM 441 O ALA A 28 12.007 1.117 10.298 1.00 0.00 O ATOM 442 CB ALA A 28 12.869 -0.073 7.912 1.00 0.00 C ATOM 0 H ALA A 28 14.506 2.504 7.102 1.00 0.00 H new ATOM 0 HA ALA A 28 12.348 1.949 7.511 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.844 -0.358 8.150 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.074 -0.298 6.865 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.558 -0.632 8.545 1.00 0.00 H new ATOM 448 N GLY A 29 13.306 2.946 10.011 1.00 0.00 N ATOM 449 CA GLY A 29 13.096 3.443 11.359 1.00 0.00 C ATOM 450 C GLY A 29 11.603 3.580 11.668 1.00 0.00 C ATOM 451 O GLY A 29 11.212 4.372 12.523 1.00 0.00 O ATOM 0 H GLY A 29 13.912 3.527 9.432 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.559 2.765 12.076 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.585 4.410 11.474 1.00 0.00 H new