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+ -124:sc= 0 (180deg=-0.0522) USER MOD Single : A 12 HIS : no HD1:sc= -0.91 K(o=-0.91,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0179) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -9.659 1.396 2.097 1.00 0.00 N ATOM 69 CA ARG A 5 -8.789 2.444 2.606 1.00 0.00 C ATOM 70 C ARG A 5 -8.360 2.125 4.041 1.00 0.00 C ATOM 71 O ARG A 5 -7.235 2.425 4.437 1.00 0.00 O ATOM 72 CB ARG A 5 -9.488 3.802 2.581 1.00 0.00 C ATOM 73 CG ARG A 5 -10.960 3.669 2.977 1.00 0.00 C ATOM 74 CD ARG A 5 -11.709 4.985 2.760 1.00 0.00 C ATOM 75 NE ARG A 5 -12.477 5.338 3.976 1.00 0.00 N ATOM 76 CZ ARG A 5 -13.490 4.608 4.461 1.00 0.00 C ATOM 77 NH1 ARG A 5 -13.864 3.483 3.840 1.00 0.00 N ATOM 78 NH2 ARG A 5 -14.129 5.006 5.570 1.00 0.00 N ATOM 0 HA ARG A 5 -7.912 2.489 1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.985 4.487 3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.414 4.235 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.428 2.879 2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.033 3.374 4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.002 5.780 2.523 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.383 4.893 1.908 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.219 6.189 4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.377 3.180 2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.636 2.928 4.211 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.844 5.863 6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.901 4.451 5.941 1.00 0.00 H new ATOM 89 N LEU A 6 -9.280 1.522 4.781 1.00 0.00 N ATOM 90 CA LEU A 6 -9.011 1.161 6.162 1.00 0.00 C ATOM 91 C LEU A 6 -8.121 -0.082 6.196 1.00 0.00 C ATOM 92 O LEU A 6 -7.060 -0.074 6.819 1.00 0.00 O ATOM 93 CB LEU A 6 -10.320 1.002 6.938 1.00 0.00 C ATOM 94 CG LEU A 6 -11.159 2.270 7.108 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.643 1.931 7.250 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.648 3.113 8.277 1.00 0.00 C ATOM 0 H LEU A 6 -10.212 1.275 4.449 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.464 1.958 6.665 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.929 0.252 6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.087 0.609 7.928 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.053 2.873 6.206 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.216 2.850 7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.983 1.405 6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.789 1.296 8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.262 4.008 8.376 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.704 2.531 9.197 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.613 3.401 8.093 1.00 0.00 H new ATOM 107 N GLY A 7 -8.584 -1.120 5.516 1.00 0.00 N ATOM 108 CA GLY A 7 -7.842 -2.370 5.460 1.00 0.00 C ATOM 109 C GLY A 7 -6.336 -2.110 5.385 1.00 0.00 C ATOM 110 O GLY A 7 -5.680 -1.937 6.411 1.00 0.00 O ATOM 0 H GLY A 7 -9.463 -1.122 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.068 -2.971 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.159 -2.947 4.591 1.00 0.00 H new ATOM 114 N ARG A 8 -5.832 -2.090 4.160 1.00 0.00 N ATOM 115 CA ARG A 8 -4.416 -1.854 3.938 1.00 0.00 C ATOM 116 C ARG A 8 -4.216 -0.859 2.793 1.00 0.00 C ATOM 117 O ARG A 8 -3.908 -1.252 1.671 1.00 0.00 O ATOM 118 CB ARG A 8 -3.686 -3.157 3.604 1.00 0.00 C ATOM 119 CG ARG A 8 -3.920 -4.211 4.688 1.00 0.00 C ATOM 120 CD ARG A 8 -2.647 -4.456 5.500 1.00 0.00 C ATOM 121 NE ARG A 8 -2.699 -3.691 6.767 1.00 0.00 N ATOM 122 CZ ARG A 8 -1.980 -3.992 7.855 1.00 0.00 C ATOM 123 NH1 ARG A 8 -1.149 -5.044 7.841 1.00 0.00 N ATOM 124 NH2 ARG A 8 -2.090 -3.243 8.960 1.00 0.00 N ATOM 0 H ARG A 8 -6.379 -2.233 3.311 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.001 -1.443 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.033 -3.536 2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.618 -2.964 3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.721 -3.884 5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.247 -5.144 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.540 -5.520 5.712 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.773 -4.157 4.921 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.322 -2.884 6.813 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.064 -5.616 7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.601 -5.272 8.671 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.722 -2.443 8.973 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.542 -3.473 9.789 1.00 0.00 H new ATOM 135 N LYS A 9 -4.401 0.412 3.119 1.00 0.00 N ATOM 136 CA LYS A 9 -4.244 1.468 2.133 1.00 0.00 C ATOM 137 C LYS A 9 -3.282 2.528 2.673 1.00 0.00 C ATOM 138 O LYS A 9 -2.336 2.917 1.989 1.00 0.00 O ATOM 139 CB LYS A 9 -5.609 2.027 1.726 1.00 0.00 C ATOM 140 CG LYS A 9 -5.473 3.025 0.575 1.00 0.00 C ATOM 141 CD LYS A 9 -6.181 2.514 -0.681 1.00 0.00 C ATOM 142 CE LYS A 9 -5.219 1.719 -1.566 1.00 0.00 C ATOM 143 NZ LYS A 9 -5.266 0.281 -1.220 1.00 0.00 N ATOM 0 H LYS A 9 -4.658 0.734 4.052 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.801 1.072 1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.266 1.210 1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.076 2.515 2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.896 3.985 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.418 3.194 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.024 1.885 -0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.586 3.356 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.483 1.856 -2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.204 2.096 -1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.310 -0.050 -0.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.895 0.141 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.626 -0.260 -2.032 1.00 0.00 H new ATOM 153 N ILE A 10 -3.556 2.962 3.893 1.00 0.00 N ATOM 154 CA ILE A 10 -2.725 3.968 4.533 1.00 0.00 C ATOM 155 C ILE A 10 -1.275 3.485 4.560 1.00 0.00 C ATOM 156 O ILE A 10 -0.389 4.132 4.002 1.00 0.00 O ATOM 157 CB ILE A 10 -3.282 4.324 5.914 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.763 4.697 5.828 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.450 5.428 6.572 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.416 4.666 7.210 1.00 0.00 C ATOM 0 H ILE A 10 -4.342 2.636 4.456 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.741 4.895 3.960 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.209 3.442 6.550 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.867 5.692 5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.278 4.004 5.163 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.866 5.662 7.552 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.421 5.088 6.687 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.470 6.320 5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.469 4.935 7.121 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.332 3.664 7.630 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.914 5.377 7.866 1.00 0.00 H new ATOM 171 N ALA A 11 -1.075 2.349 5.213 1.00 0.00 N ATOM 172 CA ALA A 11 0.254 1.771 5.322 1.00 0.00 C ATOM 173 C ALA A 11 0.673 1.216 3.960 1.00 0.00 C ATOM 174 O ALA A 11 0.723 1.950 2.974 1.00 0.00 O ATOM 175 CB ALA A 11 0.257 0.701 6.414 1.00 0.00 C ATOM 0 H ALA A 11 -1.812 1.813 5.672 1.00 0.00 H new ATOM 0 HA ALA A 11 0.982 2.530 5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.254 0.267 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.022 1.152 7.366 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.459 -0.081 6.160 1.00 0.00 H new ATOM 181 N HIS A 12 0.967 -0.076 3.949 1.00 0.00 N ATOM 182 CA HIS A 12 1.384 -0.738 2.724 1.00 0.00 C ATOM 183 C HIS A 12 2.474 0.087 2.037 1.00 0.00 C ATOM 184 O HIS A 12 2.210 1.187 1.550 1.00 0.00 O ATOM 185 CB HIS A 12 0.182 -1.006 1.816 1.00 0.00 C ATOM 186 CG HIS A 12 -0.278 -2.446 1.811 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.322 -3.425 2.585 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.280 -3.059 1.120 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.302 -4.573 2.360 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.293 -4.344 1.452 1.00 0.00 N ATOM 0 H HIS A 12 0.925 -0.682 4.768 1.00 0.00 H new ATOM 0 HA HIS A 12 1.812 -1.712 2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.647 -0.372 2.131 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.437 -0.714 0.797 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.950 -2.580 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.067 -5.523 2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.938 -5.045 1.088 1.00 0.00 H new ATOM 197 N GLY A 13 3.673 -0.473 2.020 1.00 0.00 N ATOM 198 CA GLY A 13 4.803 0.200 1.401 1.00 0.00 C ATOM 199 C GLY A 13 5.670 0.895 2.453 1.00 0.00 C ATOM 200 O GLY A 13 6.722 1.447 2.128 1.00 0.00 O ATOM 0 H GLY A 13 3.888 -1.384 2.424 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.404 -0.523 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.443 0.933 0.679 1.00 0.00 H new ATOM 204 N VAL A 14 5.198 0.846 3.690 1.00 0.00 N ATOM 205 CA VAL A 14 5.916 1.464 4.791 1.00 0.00 C ATOM 206 C VAL A 14 5.964 0.494 5.972 1.00 0.00 C ATOM 207 O VAL A 14 7.018 0.298 6.577 1.00 0.00 O ATOM 208 CB VAL A 14 5.276 2.808 5.144 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.194 2.633 6.212 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.334 3.817 5.595 1.00 0.00 C ATOM 0 H VAL A 14 4.326 0.387 3.954 1.00 0.00 H new ATOM 0 HA VAL A 14 6.946 1.676 4.505 1.00 0.00 H new ATOM 0 HB VAL A 14 4.801 3.201 4.245 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.754 3.602 6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.419 1.963 5.839 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.637 2.209 7.113 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.853 4.764 5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.850 3.434 6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.054 3.973 4.791 1.00 0.00 H new ATOM 220 N LYS A 15 4.810 -0.088 6.266 1.00 0.00 N ATOM 221 CA LYS A 15 4.708 -1.034 7.363 1.00 0.00 C ATOM 222 C LYS A 15 5.442 -2.323 6.992 1.00 0.00 C ATOM 223 O LYS A 15 5.974 -3.013 7.861 1.00 0.00 O ATOM 224 CB LYS A 15 3.243 -1.249 7.750 1.00 0.00 C ATOM 225 CG LYS A 15 3.063 -2.564 8.510 1.00 0.00 C ATOM 226 CD LYS A 15 2.153 -2.375 9.725 1.00 0.00 C ATOM 227 CE LYS A 15 0.744 -1.967 9.296 1.00 0.00 C ATOM 228 NZ LYS A 15 0.053 -1.256 10.395 1.00 0.00 N ATOM 0 H LYS A 15 3.938 0.078 5.763 1.00 0.00 H new ATOM 0 HA LYS A 15 5.195 -0.637 8.254 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.901 -0.418 8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.624 -1.256 6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.638 -3.317 7.846 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.035 -2.937 8.834 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.109 -3.301 10.298 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.572 -1.613 10.382 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.797 -1.325 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.174 -2.851 9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.903 -0.986 10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.014 -1.880 11.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.590 -0.402 10.647 1.00 0.00 H new ATOM 238 N LYS A 16 5.447 -2.612 5.698 1.00 0.00 N ATOM 239 CA LYS A 16 6.107 -3.807 5.200 1.00 0.00 C ATOM 240 C LYS A 16 7.359 -3.405 4.417 1.00 0.00 C ATOM 241 O LYS A 16 8.374 -4.099 4.463 1.00 0.00 O ATOM 242 CB LYS A 16 5.127 -4.663 4.395 1.00 0.00 C ATOM 243 CG LYS A 16 3.835 -3.894 4.106 1.00 0.00 C ATOM 244 CD LYS A 16 3.041 -3.657 5.391 1.00 0.00 C ATOM 245 CE LYS A 16 1.768 -4.504 5.413 1.00 0.00 C ATOM 246 NZ LYS A 16 1.922 -5.648 6.342 1.00 0.00 N ATOM 0 H LYS A 16 5.004 -2.039 4.980 1.00 0.00 H new ATOM 0 HA LYS A 16 6.437 -4.434 6.029 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.591 -4.968 3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.896 -5.574 4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.073 -2.938 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.226 -4.453 3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.659 -3.901 6.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.781 -2.602 5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.921 -3.890 5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.550 -4.870 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.124 -6.303 6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.812 -6.145 6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.938 -5.300 7.322 1.00 0.00 H new ATOM 256 N TYR A 17 7.246 -2.285 3.717 1.00 0.00 N ATOM 257 CA TYR A 17 8.357 -1.783 2.925 1.00 0.00 C ATOM 258 C TYR A 17 9.289 -0.919 3.776 1.00 0.00 C ATOM 259 O TYR A 17 10.399 -1.335 4.106 1.00 0.00 O ATOM 260 CB TYR A 17 7.733 -0.915 1.829 1.00 0.00 C ATOM 261 CG TYR A 17 7.362 -1.686 0.561 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.408 -2.680 0.613 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.984 -1.386 -0.635 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.061 -3.406 -0.582 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.635 -2.112 -1.830 1.00 0.00 C ATOM 266 CZ TYR A 17 6.691 -3.086 -1.743 1.00 0.00 C ATOM 267 OH TYR A 17 6.361 -3.771 -2.871 1.00 0.00 O ATOM 0 H TYR A 17 6.403 -1.712 3.682 1.00 0.00 H new ATOM 0 HA TYR A 17 8.946 -2.607 2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.838 -0.435 2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.432 -0.120 1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.921 -2.914 1.548 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.732 -0.608 -0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.316 -4.188 -0.556 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.112 -1.887 -2.772 1.00 0.00 H new ATOM 0 HH TYR A 17 6.890 -3.435 -3.624 1.00 0.00 H new ATOM 276 N GLY A 18 8.805 0.270 4.106 1.00 0.00 N ATOM 277 CA GLY A 18 9.581 1.197 4.913 1.00 0.00 C ATOM 278 C GLY A 18 9.760 2.534 4.191 1.00 0.00 C ATOM 279 O GLY A 18 9.759 3.588 4.822 1.00 0.00 O ATOM 0 H GLY A 18 7.885 0.613 3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.082 1.359 5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.557 0.765 5.133 1.00 0.00 H new ATOM 308 N VAL A 21 6.725 6.549 1.941 1.00 0.00 N ATOM 309 CA VAL A 21 6.402 7.475 3.013 1.00 0.00 C ATOM 310 C VAL A 21 4.980 7.200 3.507 1.00 0.00 C ATOM 311 O VAL A 21 4.106 6.836 2.724 1.00 0.00 O ATOM 312 CB VAL A 21 6.600 8.916 2.538 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.928 8.960 1.044 1.00 0.00 C ATOM 314 CG2 VAL A 21 5.374 9.773 2.855 1.00 0.00 C ATOM 0 HA VAL A 21 7.075 7.330 3.858 1.00 0.00 H new ATOM 0 HB VAL A 21 7.448 9.333 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.064 9.995 0.732 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.845 8.401 0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.109 8.515 0.478 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.542 10.792 2.506 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.500 9.358 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.204 9.781 3.932 1.00 0.00 H new ATOM 324 N LEU A 22 4.794 7.383 4.807 1.00 0.00 N ATOM 325 CA LEU A 22 3.494 7.160 5.416 1.00 0.00 C ATOM 326 C LEU A 22 3.606 7.343 6.931 1.00 0.00 C ATOM 327 O LEU A 22 4.264 6.554 7.608 1.00 0.00 O ATOM 328 CB LEU A 22 2.935 5.796 5.002 1.00 0.00 C ATOM 329 CG LEU A 22 1.592 5.405 5.619 1.00 0.00 C ATOM 330 CD1 LEU A 22 1.705 5.272 7.138 1.00 0.00 C ATOM 331 CD2 LEU A 22 0.494 6.390 5.209 1.00 0.00 C ATOM 0 H LEU A 22 5.522 7.683 5.455 1.00 0.00 H new ATOM 0 HA LEU A 22 2.775 7.897 5.058 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.831 5.783 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.668 5.032 5.262 1.00 0.00 H new ATOM 0 HG LEU A 22 1.309 4.427 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.736 4.993 7.552 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.439 4.504 7.382 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.021 6.224 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.451 6.090 5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.757 7.391 5.550 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.393 6.391 4.124 1.00 0.00 H new ATOM 342 N ARG A 23 2.956 8.389 7.418 1.00 0.00 N ATOM 343 CA ARG A 23 2.974 8.687 8.840 1.00 0.00 C ATOM 344 C ARG A 23 4.405 8.617 9.378 1.00 0.00 C ATOM 345 O ARG A 23 4.615 8.564 10.589 1.00 0.00 O ATOM 346 CB ARG A 23 2.095 7.705 9.618 1.00 0.00 C ATOM 347 CG ARG A 23 0.612 8.036 9.438 1.00 0.00 C ATOM 348 CD ARG A 23 0.108 8.930 10.571 1.00 0.00 C ATOM 349 NE ARG A 23 -0.712 8.136 11.514 1.00 0.00 N ATOM 350 CZ ARG A 23 -1.233 8.623 12.649 1.00 0.00 C ATOM 351 NH1 ARG A 23 -1.020 9.901 12.991 1.00 0.00 N ATOM 352 NH2 ARG A 23 -1.964 7.829 13.445 1.00 0.00 N ATOM 0 H ARG A 23 2.413 9.042 6.853 1.00 0.00 H new ATOM 0 HA ARG A 23 2.581 9.695 8.974 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.289 6.688 9.276 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.353 7.740 10.676 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.461 8.536 8.481 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.031 7.114 9.411 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.952 9.376 11.097 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.483 9.750 10.163 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.892 7.158 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.461 10.504 12.387 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.417 10.271 13.855 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.123 6.855 13.187 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.361 8.199 14.309 1.00 0.00 H new ATOM 363 N ILE A 24 5.352 8.620 8.452 1.00 0.00 N ATOM 364 CA ILE A 24 6.756 8.557 8.819 1.00 0.00 C ATOM 365 C ILE A 24 7.498 9.734 8.181 1.00 0.00 C ATOM 366 O ILE A 24 8.233 10.450 8.858 1.00 0.00 O ATOM 367 CB ILE A 24 7.344 7.191 8.456 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.146 6.885 6.970 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.767 6.092 9.351 1.00 0.00 C ATOM 370 CD1 ILE A 24 8.227 5.931 6.459 1.00 0.00 C ATOM 0 H ILE A 24 5.175 8.665 7.449 1.00 0.00 H new ATOM 0 HA ILE A 24 6.872 8.652 9.899 1.00 0.00 H new ATOM 0 HB ILE A 24 8.419 7.222 8.636 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.162 6.443 6.814 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.173 7.812 6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.201 5.131 9.073 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.004 6.309 10.393 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.685 6.052 9.226 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.064 5.729 5.400 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.208 6.387 6.594 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.181 4.996 7.018 1.00 0.00 H new ATOM 381 N ILE A 25 7.279 9.897 6.884 1.00 0.00 N ATOM 382 CA ILE A 25 7.917 10.976 6.148 1.00 0.00 C ATOM 383 C ILE A 25 6.845 11.929 5.615 1.00 0.00 C ATOM 384 O ILE A 25 7.041 13.143 5.600 1.00 0.00 O ATOM 385 CB ILE A 25 8.834 10.412 5.061 1.00 0.00 C ATOM 386 CG1 ILE A 25 8.932 8.889 5.161 1.00 0.00 C ATOM 387 CG2 ILE A 25 10.210 11.079 5.103 1.00 0.00 C ATOM 388 CD1 ILE A 25 10.178 8.370 4.439 1.00 0.00 C ATOM 0 H ILE A 25 6.669 9.301 6.324 1.00 0.00 H new ATOM 0 HA ILE A 25 8.561 11.558 6.807 1.00 0.00 H new ATOM 0 HB ILE A 25 8.394 10.643 4.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.964 8.591 6.209 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.041 8.435 4.728 1.00 0.00 H new ATOM 0 HG21 ILE A 25 10.842 10.660 4.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 10.099 12.152 4.944 1.00 0.00 H new ATOM 0 HG23 ILE A 25 10.671 10.902 6.075 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.223 7.284 4.526 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.131 8.648 3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.069 8.807 4.890 1.00 0.00 H new ATOM 399 N ARG A 26 5.735 11.343 5.193 1.00 0.00 N ATOM 400 CA ARG A 26 4.632 12.124 4.661 1.00 0.00 C ATOM 401 C ARG A 26 5.157 13.228 3.741 1.00 0.00 C ATOM 402 O ARG A 26 4.454 14.199 3.464 1.00 0.00 O ATOM 403 CB ARG A 26 3.812 12.757 5.787 1.00 0.00 C ATOM 404 CG ARG A 26 4.186 12.153 7.143 1.00 0.00 C ATOM 405 CD ARG A 26 2.961 12.043 8.051 1.00 0.00 C ATOM 406 NE ARG A 26 3.383 11.774 9.443 1.00 0.00 N ATOM 407 CZ ARG A 26 2.544 11.721 10.486 1.00 0.00 C ATOM 408 NH1 ARG A 26 1.231 11.918 10.302 1.00 0.00 N ATOM 409 NH2 ARG A 26 3.018 11.472 11.715 1.00 0.00 N ATOM 0 H ARG A 26 5.576 10.336 5.209 1.00 0.00 H new ATOM 0 HA ARG A 26 3.991 11.448 4.095 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.982 13.834 5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.749 12.605 5.598 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.624 11.166 6.997 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.945 12.771 7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.384 12.967 8.010 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.309 11.244 7.700 1.00 0.00 H new ATOM 0 HE ARG A 26 4.376 11.619 9.620 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.870 12.108 9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.593 11.877 11.097 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.017 11.323 11.856 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.379 11.432 12.509 1.00 0.00 H new ATOM 420 N ILE A 27 6.391 13.042 3.292 1.00 0.00 N ATOM 421 CA ILE A 27 7.019 14.010 2.410 1.00 0.00 C ATOM 422 C ILE A 27 7.386 13.327 1.091 1.00 0.00 C ATOM 423 O ILE A 27 7.032 13.810 0.016 1.00 0.00 O ATOM 424 CB ILE A 27 8.205 14.680 3.107 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.774 15.317 4.430 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.888 15.689 2.179 1.00 0.00 C ATOM 427 CD1 ILE A 27 8.678 14.859 5.577 1.00 0.00 C ATOM 0 H ILE A 27 6.971 12.236 3.523 1.00 0.00 H new ATOM 0 HA ILE A 27 6.324 14.815 2.171 1.00 0.00 H new ATOM 0 HB ILE A 27 8.941 13.912 3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.811 16.403 4.344 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.740 15.049 4.647 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.727 16.151 2.699 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.250 15.176 1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.173 16.459 1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.351 15.326 6.506 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.620 13.775 5.675 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.707 15.150 5.367 1.00 0.00 H new ATOM 438 N ALA A 28 8.093 12.213 1.214 1.00 0.00 N ATOM 439 CA ALA A 28 8.513 11.459 0.047 1.00 0.00 C ATOM 440 C ALA A 28 9.825 12.040 -0.487 1.00 0.00 C ATOM 441 O ALA A 28 10.037 12.093 -1.697 1.00 0.00 O ATOM 442 CB ALA A 28 7.398 11.478 -1.002 1.00 0.00 C ATOM 0 H ALA A 28 8.386 11.815 2.106 1.00 0.00 H new ATOM 0 HA ALA A 28 8.697 10.417 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.713 10.912 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.497 11.028 -0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.188 12.508 -1.291 1.00 0.00 H new ATOM 448 N GLY A 29 10.670 12.460 0.443 1.00 0.00 N ATOM 449 CA GLY A 29 11.954 13.036 0.083 1.00 0.00 C ATOM 450 C GLY A 29 12.687 12.152 -0.929 1.00 0.00 C ATOM 451 O GLY A 29 12.660 12.421 -2.128 1.00 0.00 O ATOM 0 H GLY A 29 10.490 12.413 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.805 14.030 -0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.566 13.156 0.977 1.00 0.00 H new