USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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+ -161:sc= 0.643! (180deg=0.55!) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.463) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.26) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -127:sc= -1.86 (180deg=-4.42!) USER MOD Single : A 22 MET CE :methyl -112:sc=-0.00358 (180deg=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.634 -3.148 0.485 1.00 0.00 N ATOM 2 CA GLY A 1 -15.536 -2.807 1.931 1.00 0.00 C ATOM 3 C GLY A 1 -14.544 -1.664 2.118 1.00 0.00 C ATOM 4 O GLY A 1 -13.440 -1.693 1.576 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.512 -3.678 0.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.641 -2.274 -0.078 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.818 -3.731 0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.515 -2.520 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.214 -3.679 2.500 1.00 0.00 H new ATOM 10 N VAL A 2 -14.946 -0.658 2.889 1.00 0.00 N ATOM 11 CA VAL A 2 -14.083 0.490 3.141 1.00 0.00 C ATOM 12 C VAL A 2 -12.734 0.037 3.690 1.00 0.00 C ATOM 13 O VAL A 2 -11.724 0.721 3.523 1.00 0.00 O ATOM 14 CB VAL A 2 -14.750 1.437 4.139 1.00 0.00 C ATOM 15 CG1 VAL A 2 -13.891 2.692 4.306 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.134 1.834 3.619 1.00 0.00 C ATOM 0 H VAL A 2 -15.857 -0.614 3.347 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.922 1.012 2.198 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.852 0.936 5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.367 3.367 5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.905 2.411 4.676 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.788 3.193 3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.610 2.509 4.330 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.031 2.335 2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.748 0.941 3.500 1.00 0.00 H new ATOM 26 N VAL A 3 -12.725 -1.117 4.348 1.00 0.00 N ATOM 27 CA VAL A 3 -11.493 -1.648 4.920 1.00 0.00 C ATOM 28 C VAL A 3 -10.578 -2.186 3.824 1.00 0.00 C ATOM 29 O VAL A 3 -9.415 -1.796 3.729 1.00 0.00 O ATOM 30 CB VAL A 3 -11.817 -2.768 5.911 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.541 -3.188 6.642 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.845 -2.267 6.927 1.00 0.00 C ATOM 0 H VAL A 3 -13.549 -1.699 4.498 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.980 -0.839 5.440 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.225 -3.623 5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.772 -3.986 7.348 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.808 -3.545 5.919 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.133 -2.333 7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.077 -3.064 7.634 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.437 -1.412 7.466 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.755 -1.968 6.407 1.00 0.00 H new ATOM 42 N ASP A 4 -11.110 -3.082 3.000 1.00 0.00 N ATOM 43 CA ASP A 4 -10.329 -3.666 1.916 1.00 0.00 C ATOM 44 C ASP A 4 -9.876 -2.586 0.941 1.00 0.00 C ATOM 45 O ASP A 4 -8.832 -2.713 0.302 1.00 0.00 O ATOM 46 CB ASP A 4 -11.165 -4.711 1.174 1.00 0.00 C ATOM 47 CG ASP A 4 -12.311 -4.032 0.432 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.076 -3.542 -0.659 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.408 -4.013 0.968 1.00 0.00 O ATOM 0 H ASP A 4 -12.071 -3.418 3.061 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.448 -4.145 2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.538 -5.257 0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.560 -5.441 1.881 1.00 0.00 H new ATOM 54 N ILE A 5 -10.666 -1.523 0.833 1.00 0.00 N ATOM 55 CA ILE A 5 -10.332 -0.428 -0.068 1.00 0.00 C ATOM 56 C ILE A 5 -9.143 0.363 0.471 1.00 0.00 C ATOM 57 O ILE A 5 -8.236 0.722 -0.278 1.00 0.00 O ATOM 58 CB ILE A 5 -11.539 0.498 -0.237 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.631 -0.231 -1.026 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.120 1.758 -0.998 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.950 0.535 -0.905 1.00 0.00 C ATOM 0 H ILE A 5 -11.534 -1.397 1.353 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.063 -0.846 -1.038 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.920 0.779 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.342 -0.315 -2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.752 -1.246 -0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.982 2.415 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.341 2.278 -0.440 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.738 1.480 -1.980 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.726 0.015 -1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.241 0.596 0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.825 1.541 -1.305 1.00 0.00 H new ATOM 73 N LEU A 6 -9.155 0.633 1.773 1.00 0.00 N ATOM 74 CA LEU A 6 -8.073 1.382 2.394 1.00 0.00 C ATOM 75 C LEU A 6 -6.802 0.540 2.451 1.00 0.00 C ATOM 76 O LEU A 6 -5.695 1.063 2.321 1.00 0.00 O ATOM 77 CB LEU A 6 -8.504 1.843 3.799 1.00 0.00 C ATOM 78 CG LEU A 6 -7.921 0.930 4.893 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.431 1.249 5.118 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.691 1.158 6.199 1.00 0.00 C ATOM 0 H LEU A 6 -9.896 0.346 2.412 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.854 2.264 1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.174 2.868 3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.592 1.844 3.865 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.016 -0.109 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.032 0.596 5.894 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.881 1.089 4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.324 2.288 5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.284 0.514 6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.594 2.201 6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.744 0.921 6.047 1.00 0.00 H new ATOM 92 N LYS A 7 -6.964 -0.766 2.638 1.00 0.00 N ATOM 93 CA LYS A 7 -5.815 -1.659 2.698 1.00 0.00 C ATOM 94 C LYS A 7 -5.029 -1.568 1.396 1.00 0.00 C ATOM 95 O LYS A 7 -3.921 -2.091 1.285 1.00 0.00 O ATOM 96 CB LYS A 7 -6.282 -3.105 2.929 1.00 0.00 C ATOM 97 CG LYS A 7 -5.848 -3.584 4.317 1.00 0.00 C ATOM 98 CD LYS A 7 -6.620 -2.801 5.377 1.00 0.00 C ATOM 99 CE LYS A 7 -6.768 -3.649 6.642 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.292 -2.801 7.751 1.00 0.00 N ATOM 0 H LYS A 7 -7.868 -1.224 2.749 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.173 -1.361 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.367 -3.164 2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.862 -3.757 2.163 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.040 -4.652 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.776 -3.438 4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.098 -1.873 5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.603 -2.526 4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.445 -4.483 6.456 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.805 -4.076 6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.753 -3.405 8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.506 -2.284 8.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.983 -2.123 7.372 1.00 0.00 H new ATOM 114 N GLY A 8 -5.615 -0.890 0.414 1.00 0.00 N ATOM 115 CA GLY A 8 -4.967 -0.724 -0.878 1.00 0.00 C ATOM 116 C GLY A 8 -3.677 0.073 -0.732 1.00 0.00 C ATOM 117 O GLY A 8 -2.640 -0.298 -1.279 1.00 0.00 O ATOM 0 H GLY A 8 -6.532 -0.450 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.750 -1.701 -1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.641 -0.213 -1.566 1.00 0.00 H new ATOM 121 N ALA A 9 -3.752 1.169 0.014 1.00 0.00 N ATOM 122 CA ALA A 9 -2.585 2.014 0.237 1.00 0.00 C ATOM 123 C ALA A 9 -1.646 1.372 1.255 1.00 0.00 C ATOM 124 O ALA A 9 -0.431 1.560 1.198 1.00 0.00 O ATOM 125 CB ALA A 9 -3.026 3.389 0.743 1.00 0.00 C ATOM 0 H ALA A 9 -4.604 1.492 0.473 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.055 2.128 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.149 4.015 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.673 3.859 0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.571 3.274 1.680 1.00 0.00 H new ATOM 131 N ALA A 10 -2.221 0.624 2.192 1.00 0.00 N ATOM 132 CA ALA A 10 -1.430 -0.033 3.228 1.00 0.00 C ATOM 133 C ALA A 10 -0.258 -0.798 2.619 1.00 0.00 C ATOM 134 O ALA A 10 0.882 -0.652 3.057 1.00 0.00 O ATOM 135 CB ALA A 10 -2.313 -0.998 4.022 1.00 0.00 C ATOM 0 H ALA A 10 -3.225 0.458 2.256 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.034 0.735 3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.717 -1.485 4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.128 -0.445 4.488 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.723 -1.752 3.350 1.00 0.00 H new ATOM 141 N LYS A 11 -0.545 -1.615 1.611 1.00 0.00 N ATOM 142 CA LYS A 11 0.499 -2.398 0.957 1.00 0.00 C ATOM 143 C LYS A 11 1.573 -1.483 0.376 1.00 0.00 C ATOM 144 O LYS A 11 2.742 -1.860 0.287 1.00 0.00 O ATOM 145 CB LYS A 11 -0.110 -3.263 -0.153 1.00 0.00 C ATOM 146 CG LYS A 11 -0.438 -2.395 -1.378 1.00 0.00 C ATOM 147 CD LYS A 11 -1.660 -2.964 -2.108 1.00 0.00 C ATOM 148 CE LYS A 11 -1.331 -4.351 -2.664 1.00 0.00 C ATOM 149 NZ LYS A 11 -2.553 -4.940 -3.281 1.00 0.00 N ATOM 0 H LYS A 11 -1.482 -1.752 1.232 1.00 0.00 H new ATOM 0 HA LYS A 11 0.962 -3.046 1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.587 -4.053 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.015 -3.750 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.635 -1.369 -1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.418 -2.364 -2.052 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.507 -3.027 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.954 -2.297 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.535 -4.278 -3.405 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.966 -4.997 -1.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.331 -5.883 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.300 -5.023 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.882 -4.326 -4.053 1.00 0.00 H new ATOM 163 N ASP A 12 1.168 -0.280 -0.020 1.00 0.00 N ATOM 164 CA ASP A 12 2.101 0.683 -0.591 1.00 0.00 C ATOM 165 C ASP A 12 3.100 1.140 0.463 1.00 0.00 C ATOM 166 O ASP A 12 4.308 1.155 0.226 1.00 0.00 O ATOM 167 CB ASP A 12 1.321 1.883 -1.119 1.00 0.00 C ATOM 168 CG ASP A 12 2.067 2.537 -2.277 1.00 0.00 C ATOM 169 OD1 ASP A 12 2.289 1.862 -3.270 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.408 3.702 -2.155 1.00 0.00 O ATOM 0 H ASP A 12 0.205 0.049 0.044 1.00 0.00 H new ATOM 0 HA ASP A 12 2.649 0.212 -1.407 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.332 1.565 -1.449 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.172 2.608 -0.319 1.00 0.00 H new ATOM 175 N ILE A 13 2.585 1.495 1.633 1.00 0.00 N ATOM 176 CA ILE A 13 3.436 1.930 2.728 1.00 0.00 C ATOM 177 C ILE A 13 4.533 0.901 2.953 1.00 0.00 C ATOM 178 O ILE A 13 5.599 1.210 3.482 1.00 0.00 O ATOM 179 CB ILE A 13 2.612 2.094 4.005 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.578 3.205 3.803 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.537 2.464 5.165 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.602 3.218 4.982 1.00 0.00 C ATOM 0 H ILE A 13 1.587 1.490 1.846 1.00 0.00 H new ATOM 0 HA ILE A 13 3.882 2.891 2.473 1.00 0.00 H new ATOM 0 HB ILE A 13 2.102 1.158 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.078 4.170 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.036 3.046 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.950 2.581 6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.275 1.675 5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.047 3.401 4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.133 4.009 4.837 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.093 2.256 5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.151 3.398 5.907 1.00 0.00 H new ATOM 194 N ALA A 14 4.246 -0.334 2.556 1.00 0.00 N ATOM 195 CA ALA A 14 5.196 -1.431 2.719 1.00 0.00 C ATOM 196 C ALA A 14 5.877 -1.770 1.394 1.00 0.00 C ATOM 197 O ALA A 14 6.952 -2.370 1.377 1.00 0.00 O ATOM 198 CB ALA A 14 4.472 -2.670 3.249 1.00 0.00 C ATOM 0 H ALA A 14 3.364 -0.601 2.119 1.00 0.00 H new ATOM 0 HA ALA A 14 5.959 -1.115 3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.186 -3.485 3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.017 -2.441 4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.696 -2.968 2.544 1.00 0.00 H new ATOM 204 N GLY A 15 5.242 -1.395 0.287 1.00 0.00 N ATOM 205 CA GLY A 15 5.793 -1.681 -1.035 1.00 0.00 C ATOM 206 C GLY A 15 6.479 -0.455 -1.623 1.00 0.00 C ATOM 207 O GLY A 15 7.687 -0.464 -1.861 1.00 0.00 O ATOM 0 H GLY A 15 4.352 -0.896 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.507 -2.502 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.995 -2.009 -1.701 1.00 0.00 H new ATOM 211 N HIS A 16 5.705 0.597 -1.858 1.00 0.00 N ATOM 212 CA HIS A 16 6.252 1.821 -2.419 1.00 0.00 C ATOM 213 C HIS A 16 7.467 2.269 -1.615 1.00 0.00 C ATOM 214 O HIS A 16 8.457 2.740 -2.177 1.00 0.00 O ATOM 215 CB HIS A 16 5.181 2.912 -2.401 1.00 0.00 C ATOM 216 CG HIS A 16 5.816 4.262 -2.592 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.639 4.550 -3.669 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.754 5.412 -1.849 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.037 5.829 -3.544 1.00 0.00 C ATOM 220 NE2 HIS A 16 6.525 6.401 -2.451 1.00 0.00 N ATOM 0 H HIS A 16 4.703 0.626 -1.670 1.00 0.00 H new ATOM 0 HA HIS A 16 6.563 1.637 -3.447 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.452 2.730 -3.190 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.640 2.886 -1.455 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.192 5.532 -0.935 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.690 6.332 -4.242 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.669 7.358 -2.127 1.00 0.00 H new ATOM 228 N LEU A 17 7.384 2.118 -0.299 1.00 0.00 N ATOM 229 CA LEU A 17 8.475 2.505 0.573 1.00 0.00 C ATOM 230 C LEU A 17 9.680 1.600 0.348 1.00 0.00 C ATOM 231 O LEU A 17 10.822 2.057 0.332 1.00 0.00 O ATOM 232 CB LEU A 17 8.007 2.390 2.019 1.00 0.00 C ATOM 233 CG LEU A 17 7.097 3.572 2.387 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.940 4.821 2.668 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.114 3.869 1.247 1.00 0.00 C ATOM 0 H LEU A 17 6.573 1.731 0.183 1.00 0.00 H new ATOM 0 HA LEU A 17 8.770 3.531 0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.469 1.452 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.869 2.366 2.685 1.00 0.00 H new ATOM 0 HG LEU A 17 6.535 3.304 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.284 5.652 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.619 4.622 3.497 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.517 5.078 1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.477 4.709 1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.670 4.118 0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.496 2.991 1.062 1.00 0.00 H new ATOM 247 N ALA A 18 9.410 0.311 0.177 1.00 0.00 N ATOM 248 CA ALA A 18 10.476 -0.660 -0.046 1.00 0.00 C ATOM 249 C ALA A 18 11.085 -0.481 -1.434 1.00 0.00 C ATOM 250 O ALA A 18 12.305 -0.416 -1.583 1.00 0.00 O ATOM 251 CB ALA A 18 9.923 -2.080 0.092 1.00 0.00 C ATOM 0 H ALA A 18 8.470 -0.084 0.188 1.00 0.00 H new ATOM 0 HA ALA A 18 11.253 -0.497 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.724 -2.800 -0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.516 -2.216 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.134 -2.236 -0.644 1.00 0.00 H new ATOM 257 N SER A 19 10.228 -0.404 -2.445 1.00 0.00 N ATOM 258 CA SER A 19 10.692 -0.232 -3.816 1.00 0.00 C ATOM 259 C SER A 19 11.571 1.009 -3.935 1.00 0.00 C ATOM 260 O SER A 19 12.542 1.026 -4.691 1.00 0.00 O ATOM 261 CB SER A 19 9.496 -0.103 -4.759 1.00 0.00 C ATOM 262 OG SER A 19 9.892 -0.468 -6.075 1.00 0.00 O ATOM 0 H SER A 19 9.215 -0.458 -2.343 1.00 0.00 H new ATOM 0 HA SER A 19 11.281 -1.107 -4.092 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.682 -0.744 -4.421 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.121 0.920 -4.751 1.00 0.00 H new ATOM 0 HG SER A 19 9.126 -0.388 -6.681 1.00 0.00 H new ATOM 268 N LYS A 20 11.220 2.048 -3.184 1.00 0.00 N ATOM 269 CA LYS A 20 11.980 3.291 -3.212 1.00 0.00 C ATOM 270 C LYS A 20 13.447 3.037 -2.888 1.00 0.00 C ATOM 271 O LYS A 20 14.340 3.550 -3.563 1.00 0.00 O ATOM 272 CB LYS A 20 11.397 4.281 -2.207 1.00 0.00 C ATOM 273 CG LYS A 20 11.844 5.702 -2.562 1.00 0.00 C ATOM 274 CD LYS A 20 11.178 6.702 -1.611 1.00 0.00 C ATOM 275 CE LYS A 20 11.631 6.432 -0.172 1.00 0.00 C ATOM 276 NZ LYS A 20 10.743 5.405 0.443 1.00 0.00 N ATOM 0 H LYS A 20 10.419 2.054 -2.552 1.00 0.00 H new ATOM 0 HA LYS A 20 11.913 3.710 -4.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.309 4.220 -2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.726 4.027 -1.199 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.929 5.782 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.576 5.932 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.439 7.720 -1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.094 6.618 -1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.665 6.087 -0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.598 7.353 0.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.368 5.765 1.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.954 5.197 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.286 4.535 0.617 1.00 0.00 H new ATOM 290 N VAL A 21 13.692 2.244 -1.849 1.00 0.00 N ATOM 291 CA VAL A 21 15.059 1.934 -1.442 1.00 0.00 C ATOM 292 C VAL A 21 15.608 0.755 -2.243 1.00 0.00 C ATOM 293 O VAL A 21 16.816 0.516 -2.256 1.00 0.00 O ATOM 294 CB VAL A 21 15.099 1.612 0.053 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.096 0.502 0.367 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.507 1.149 0.439 1.00 0.00 C ATOM 0 H VAL A 21 12.969 1.807 -1.278 1.00 0.00 H new ATOM 0 HA VAL A 21 15.683 2.806 -1.639 1.00 0.00 H new ATOM 0 HB VAL A 21 14.840 2.506 0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.127 0.275 1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.093 0.830 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.352 -0.392 -0.202 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.535 0.920 1.504 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.766 0.257 -0.131 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.223 1.941 0.219 1.00 0.00 H new ATOM 306 N MET A 22 14.719 0.023 -2.914 1.00 0.00 N ATOM 307 CA MET A 22 15.138 -1.125 -3.719 1.00 0.00 C ATOM 308 C MET A 22 15.009 -0.810 -5.205 1.00 0.00 C ATOM 309 O MET A 22 15.179 -1.690 -6.048 1.00 0.00 O ATOM 310 CB MET A 22 14.283 -2.351 -3.383 1.00 0.00 C ATOM 311 CG MET A 22 14.494 -2.749 -1.916 1.00 0.00 C ATOM 312 SD MET A 22 14.421 -4.552 -1.764 1.00 0.00 S ATOM 313 CE MET A 22 12.622 -4.717 -1.859 1.00 0.00 C ATOM 0 H MET A 22 13.715 0.201 -2.917 1.00 0.00 H new ATOM 0 HA MET A 22 16.182 -1.339 -3.488 1.00 0.00 H new ATOM 0 HB2 MET A 22 13.230 -2.131 -3.561 1.00 0.00 H new ATOM 0 HB3 MET A 22 14.550 -3.182 -4.036 1.00 0.00 H new ATOM 0 HG2 MET A 22 15.458 -2.382 -1.563 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.730 -2.289 -1.290 1.00 0.00 H new ATOM 0 HE1 MET A 22 12.236 -5.050 -0.896 1.00 0.00 H new ATOM 0 HE2 MET A 22 12.181 -3.753 -2.113 1.00 0.00 H new ATOM 0 HE3 MET A 22 12.364 -5.448 -2.625 1.00 0.00 H new HETATM 323 N NH2 A 23 14.716 0.405 -5.580 1.00 0.00 N TER 326 NH2 A 23