USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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+ -126:sc= 0 (180deg=-2.21!) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00255) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0197 (180deg=-0.529) USER MOD Single : A 16 HIS : no HE2:sc= -1.77 K(o=-1.8,f=-3) USER MOD Single : A 19 SER OG : rot -115:sc= 0.596! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc=-0.00111 (180deg=-0.244) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.086 17.438 4.029 1.00 0.00 N ATOM 2 CA GLY A 1 -3.421 17.052 4.568 1.00 0.00 C ATOM 3 C GLY A 1 -4.033 15.968 3.688 1.00 0.00 C ATOM 4 O GLY A 1 -3.694 14.790 3.812 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.371 17.352 4.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.836 16.810 3.239 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.119 18.422 3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.321 16.690 5.591 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.077 17.922 4.600 1.00 0.00 H new ATOM 10 N VAL A 2 -4.936 16.372 2.801 1.00 0.00 N ATOM 11 CA VAL A 2 -5.589 15.424 1.905 1.00 0.00 C ATOM 12 C VAL A 2 -4.549 14.617 1.129 1.00 0.00 C ATOM 13 O VAL A 2 -4.502 13.391 1.229 1.00 0.00 O ATOM 14 CB VAL A 2 -6.507 16.171 0.925 1.00 0.00 C ATOM 15 CG1 VAL A 2 -7.932 16.220 1.486 1.00 0.00 C ATOM 16 CG2 VAL A 2 -5.994 17.602 0.731 1.00 0.00 C ATOM 0 H VAL A 2 -5.231 17.341 2.683 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.188 14.738 2.504 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.509 15.648 -0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.580 16.751 0.788 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.303 15.205 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.928 16.740 2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.646 18.131 0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.990 18.120 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.981 17.574 0.329 1.00 0.00 H new ATOM 26 N VAL A 3 -3.719 15.313 0.360 1.00 0.00 N ATOM 27 CA VAL A 3 -2.685 14.651 -0.427 1.00 0.00 C ATOM 28 C VAL A 3 -1.751 13.853 0.476 1.00 0.00 C ATOM 29 O VAL A 3 -1.230 12.809 0.082 1.00 0.00 O ATOM 30 CB VAL A 3 -1.879 15.690 -1.207 1.00 0.00 C ATOM 31 CG1 VAL A 3 -0.898 14.980 -2.142 1.00 0.00 C ATOM 32 CG2 VAL A 3 -2.831 16.558 -2.033 1.00 0.00 C ATOM 0 H VAL A 3 -3.741 16.328 0.265 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.168 13.967 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.325 16.318 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.324 15.721 -2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.220 14.361 -1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.451 14.351 -2.840 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.257 17.299 -2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.384 15.929 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.530 17.065 -1.368 1.00 0.00 H new ATOM 42 N ASP A 4 -1.540 14.354 1.690 1.00 0.00 N ATOM 43 CA ASP A 4 -0.662 13.683 2.642 1.00 0.00 C ATOM 44 C ASP A 4 -1.290 12.384 3.139 1.00 0.00 C ATOM 45 O ASP A 4 -0.601 11.377 3.311 1.00 0.00 O ATOM 46 CB ASP A 4 -0.386 14.604 3.832 1.00 0.00 C ATOM 47 CG ASP A 4 0.679 13.987 4.733 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.646 14.671 5.028 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.513 12.839 5.113 1.00 0.00 O ATOM 0 H ASP A 4 -1.962 15.216 2.035 1.00 0.00 H new ATOM 0 HA ASP A 4 0.274 13.446 2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.054 15.580 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.304 14.766 4.398 1.00 0.00 H new ATOM 54 N ILE A 5 -2.597 12.414 3.379 1.00 0.00 N ATOM 55 CA ILE A 5 -3.304 11.233 3.865 1.00 0.00 C ATOM 56 C ILE A 5 -3.641 10.285 2.717 1.00 0.00 C ATOM 57 O ILE A 5 -3.616 9.065 2.880 1.00 0.00 O ATOM 58 CB ILE A 5 -4.592 11.653 4.576 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.242 12.483 5.813 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.371 10.407 5.002 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.494 13.205 6.315 1.00 0.00 C ATOM 0 H ILE A 5 -3.185 13.237 3.246 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.651 10.711 4.565 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.204 12.248 3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.843 11.838 6.596 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.465 13.207 5.570 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.288 10.707 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.620 9.815 4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.761 9.810 5.680 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.244 13.796 7.196 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.873 13.862 5.533 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.258 12.472 6.574 1.00 0.00 H new ATOM 73 N LEU A 6 -3.959 10.851 1.558 1.00 0.00 N ATOM 74 CA LEU A 6 -4.304 10.046 0.396 1.00 0.00 C ATOM 75 C LEU A 6 -3.152 9.110 0.031 1.00 0.00 C ATOM 76 O LEU A 6 -3.344 7.903 -0.109 1.00 0.00 O ATOM 77 CB LEU A 6 -4.621 10.968 -0.787 1.00 0.00 C ATOM 78 CG LEU A 6 -6.111 11.342 -0.777 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.310 12.674 -1.503 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.921 10.253 -1.490 1.00 0.00 C ATOM 0 H LEU A 6 -3.985 11.858 1.400 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.179 9.441 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.011 11.869 -0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.369 10.471 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.451 11.433 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.367 12.938 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.738 13.452 -0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.967 12.582 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.978 10.521 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.578 10.161 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.784 9.302 -0.976 1.00 0.00 H new ATOM 92 N LYS A 7 -1.960 9.676 -0.122 1.00 0.00 N ATOM 93 CA LYS A 7 -0.789 8.880 -0.472 1.00 0.00 C ATOM 94 C LYS A 7 -0.562 7.775 0.557 1.00 0.00 C ATOM 95 O LYS A 7 -0.375 6.611 0.202 1.00 0.00 O ATOM 96 CB LYS A 7 0.445 9.778 -0.555 1.00 0.00 C ATOM 97 CG LYS A 7 1.328 9.343 -1.731 1.00 0.00 C ATOM 98 CD LYS A 7 0.863 10.052 -2.997 1.00 0.00 C ATOM 99 CE LYS A 7 1.661 11.344 -3.190 1.00 0.00 C ATOM 100 NZ LYS A 7 2.984 11.023 -3.798 1.00 0.00 N ATOM 0 H LYS A 7 -1.779 10.674 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.962 8.417 -1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.142 10.817 -0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.010 9.722 0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.371 9.585 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.271 8.263 -1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.996 9.399 -3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.201 10.278 -2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.111 12.032 -3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.801 11.845 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.645 11.807 -3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.360 10.152 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.871 10.886 -4.823 1.00 0.00 H new ATOM 114 N GLY A 8 -0.580 8.149 1.832 1.00 0.00 N ATOM 115 CA GLY A 8 -0.373 7.184 2.905 1.00 0.00 C ATOM 116 C GLY A 8 -1.458 6.114 2.894 1.00 0.00 C ATOM 117 O GLY A 8 -1.263 5.012 3.408 1.00 0.00 O ATOM 0 H GLY A 8 -0.735 9.107 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.605 6.716 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.374 7.698 3.866 1.00 0.00 H new ATOM 121 N ALA A 9 -2.600 6.448 2.307 1.00 0.00 N ATOM 122 CA ALA A 9 -3.714 5.509 2.234 1.00 0.00 C ATOM 123 C ALA A 9 -3.402 4.380 1.257 1.00 0.00 C ATOM 124 O ALA A 9 -3.579 3.204 1.575 1.00 0.00 O ATOM 125 CB ALA A 9 -4.983 6.238 1.789 1.00 0.00 C ATOM 0 H ALA A 9 -2.780 7.355 1.877 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.870 5.082 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.810 5.530 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.222 7.023 2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.822 6.681 0.806 1.00 0.00 H new ATOM 131 N ALA A 10 -2.940 4.746 0.065 1.00 0.00 N ATOM 132 CA ALA A 10 -2.607 3.754 -0.951 1.00 0.00 C ATOM 133 C ALA A 10 -1.574 2.766 -0.418 1.00 0.00 C ATOM 134 O ALA A 10 -1.513 1.619 -0.862 1.00 0.00 O ATOM 135 CB ALA A 10 -2.056 4.448 -2.198 1.00 0.00 C ATOM 0 H ALA A 10 -2.789 5.714 -0.219 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.515 3.209 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.810 3.700 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.807 5.131 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.158 5.008 -1.936 1.00 0.00 H new ATOM 141 N LYS A 11 -0.766 3.218 0.534 1.00 0.00 N ATOM 142 CA LYS A 11 0.260 2.366 1.121 1.00 0.00 C ATOM 143 C LYS A 11 -0.362 1.358 2.083 1.00 0.00 C ATOM 144 O LYS A 11 -0.025 0.174 2.059 1.00 0.00 O ATOM 145 CB LYS A 11 1.283 3.221 1.857 1.00 0.00 C ATOM 146 CG LYS A 11 2.639 2.510 1.876 1.00 0.00 C ATOM 147 CD LYS A 11 3.569 3.211 2.868 1.00 0.00 C ATOM 148 CE LYS A 11 4.870 2.418 2.997 1.00 0.00 C ATOM 149 NZ LYS A 11 5.510 2.291 1.657 1.00 0.00 N ATOM 0 H LYS A 11 -0.801 4.164 0.914 1.00 0.00 H new ATOM 0 HA LYS A 11 0.756 1.819 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.378 4.191 1.369 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.947 3.409 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.510 1.465 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.080 2.519 0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.781 4.225 2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.084 3.295 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.547 2.919 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.667 1.430 3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.502 2.001 1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.003 1.576 1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.472 3.207 1.166 1.00 0.00 H new ATOM 163 N ASP A 12 -1.269 1.835 2.928 1.00 0.00 N ATOM 164 CA ASP A 12 -1.930 0.966 3.894 1.00 0.00 C ATOM 165 C ASP A 12 -2.661 -0.168 3.181 1.00 0.00 C ATOM 166 O ASP A 12 -2.473 -1.341 3.505 1.00 0.00 O ATOM 167 CB ASP A 12 -2.928 1.774 4.727 1.00 0.00 C ATOM 168 CG ASP A 12 -3.687 0.849 5.672 1.00 0.00 C ATOM 169 OD1 ASP A 12 -4.676 1.291 6.235 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.271 -0.288 5.820 1.00 0.00 O ATOM 0 H ASP A 12 -1.562 2.811 2.964 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.171 0.539 4.550 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.402 2.539 5.298 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.628 2.291 4.071 1.00 0.00 H new ATOM 175 N ILE A 13 -3.495 0.190 2.211 1.00 0.00 N ATOM 176 CA ILE A 13 -4.248 -0.805 1.458 1.00 0.00 C ATOM 177 C ILE A 13 -3.303 -1.766 0.743 1.00 0.00 C ATOM 178 O ILE A 13 -3.469 -2.983 0.815 1.00 0.00 O ATOM 179 CB ILE A 13 -5.145 -0.112 0.431 1.00 0.00 C ATOM 180 CG1 ILE A 13 -6.055 0.891 1.145 1.00 0.00 C ATOM 181 CG2 ILE A 13 -6.004 -1.157 -0.286 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.800 1.732 0.106 1.00 0.00 C ATOM 0 H ILE A 13 -3.666 1.155 1.929 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.864 -1.372 2.156 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.526 0.411 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.767 0.364 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.464 1.536 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.643 -0.663 -1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.358 -1.873 -0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.624 -1.680 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.448 2.446 0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.080 2.270 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.403 1.080 -0.525 1.00 0.00 H new ATOM 194 N ALA A 14 -2.313 -1.209 0.053 1.00 0.00 N ATOM 195 CA ALA A 14 -1.347 -2.025 -0.673 1.00 0.00 C ATOM 196 C ALA A 14 -0.583 -2.934 0.285 1.00 0.00 C ATOM 197 O ALA A 14 0.102 -3.864 -0.141 1.00 0.00 O ATOM 198 CB ALA A 14 -0.363 -1.125 -1.421 1.00 0.00 C ATOM 0 H ALA A 14 -2.159 -0.203 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.888 -2.645 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.356 -1.741 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.908 -0.499 -2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.165 -0.492 -0.708 1.00 0.00 H new ATOM 204 N GLY A 15 -0.703 -2.656 1.580 1.00 0.00 N ATOM 205 CA GLY A 15 -0.017 -3.452 2.588 1.00 0.00 C ATOM 206 C GLY A 15 -0.472 -4.908 2.544 1.00 0.00 C ATOM 207 O GLY A 15 0.321 -5.808 2.274 1.00 0.00 O ATOM 0 H GLY A 15 -1.265 -1.891 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.060 -3.400 2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.211 -3.037 3.577 1.00 0.00 H new ATOM 211 N HIS A 16 -1.754 -5.129 2.815 1.00 0.00 N ATOM 212 CA HIS A 16 -2.304 -6.481 2.806 1.00 0.00 C ATOM 213 C HIS A 16 -2.415 -7.009 1.379 1.00 0.00 C ATOM 214 O HIS A 16 -2.585 -8.209 1.164 1.00 0.00 O ATOM 215 CB HIS A 16 -3.685 -6.487 3.464 1.00 0.00 C ATOM 216 CG HIS A 16 -4.640 -5.673 2.636 1.00 0.00 C ATOM 217 ND1 HIS A 16 -5.390 -6.229 1.611 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.978 -4.343 2.668 1.00 0.00 C ATOM 219 CE1 HIS A 16 -6.136 -5.246 1.074 1.00 0.00 C ATOM 220 NE2 HIS A 16 -5.923 -4.076 1.681 1.00 0.00 N ATOM 0 H HIS A 16 -2.427 -4.397 3.042 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.631 -7.129 3.367 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.050 -7.510 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.621 -6.077 4.472 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -5.378 -7.206 1.317 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.573 -3.614 3.354 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.823 -5.386 0.253 1.00 0.00 H new ATOM 228 N LEU A 17 -2.317 -6.107 0.409 1.00 0.00 N ATOM 229 CA LEU A 17 -2.407 -6.491 -0.992 1.00 0.00 C ATOM 230 C LEU A 17 -1.067 -7.032 -1.485 1.00 0.00 C ATOM 231 O LEU A 17 -0.958 -8.199 -1.860 1.00 0.00 O ATOM 232 CB LEU A 17 -2.820 -5.280 -1.826 1.00 0.00 C ATOM 233 CG LEU A 17 -3.704 -5.718 -2.996 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.964 -6.791 -3.789 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.046 -6.280 -2.482 1.00 0.00 C ATOM 0 H LEU A 17 -2.176 -5.109 0.567 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.155 -7.277 -1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.358 -4.566 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.933 -4.769 -2.202 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.916 -4.858 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.581 -7.114 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.026 -6.383 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.756 -7.643 -3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.661 -6.586 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.858 -7.141 -1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.569 -5.511 -1.913 1.00 0.00 H new ATOM 247 N ALA A 18 -0.051 -6.175 -1.482 1.00 0.00 N ATOM 248 CA ALA A 18 1.276 -6.575 -1.930 1.00 0.00 C ATOM 249 C ALA A 18 1.812 -7.717 -1.073 1.00 0.00 C ATOM 250 O ALA A 18 2.917 -8.210 -1.297 1.00 0.00 O ATOM 251 CB ALA A 18 2.234 -5.385 -1.855 1.00 0.00 C ATOM 0 H ALA A 18 -0.121 -5.205 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 18 1.201 -6.916 -2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.224 -5.693 -2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.867 -4.582 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.295 -5.031 -0.826 1.00 0.00 H new ATOM 257 N SER A 19 1.021 -8.133 -0.088 1.00 0.00 N ATOM 258 CA SER A 19 1.429 -9.218 0.797 1.00 0.00 C ATOM 259 C SER A 19 1.383 -10.555 0.066 1.00 0.00 C ATOM 260 O SER A 19 2.408 -11.216 -0.102 1.00 0.00 O ATOM 261 CB SER A 19 0.505 -9.271 2.016 1.00 0.00 C ATOM 262 OG SER A 19 -0.678 -9.982 1.677 1.00 0.00 O ATOM 0 H SER A 19 0.102 -7.739 0.116 1.00 0.00 H new ATOM 0 HA SER A 19 2.452 -9.030 1.122 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.011 -9.759 2.849 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.256 -8.261 2.342 1.00 0.00 H new ATOM 0 HG SER A 19 -1.447 -9.376 1.718 1.00 0.00 H new ATOM 268 N LYS A 20 0.190 -10.948 -0.368 1.00 0.00 N ATOM 269 CA LYS A 20 0.022 -12.204 -1.077 1.00 0.00 C ATOM 270 C LYS A 20 1.069 -12.346 -2.177 1.00 0.00 C ATOM 271 O LYS A 20 1.433 -13.458 -2.563 1.00 0.00 O ATOM 272 CB LYS A 20 -1.384 -12.257 -1.680 1.00 0.00 C ATOM 273 CG LYS A 20 -1.440 -11.405 -2.953 1.00 0.00 C ATOM 274 CD LYS A 20 -2.876 -10.939 -3.196 1.00 0.00 C ATOM 275 CE LYS A 20 -2.994 -10.363 -4.608 1.00 0.00 C ATOM 276 NZ LYS A 20 -4.415 -10.003 -4.881 1.00 0.00 N ATOM 0 H LYS A 20 -0.670 -10.415 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 20 0.152 -13.028 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.651 -13.288 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.113 -11.893 -0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.779 -10.544 -2.856 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.086 -11.984 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.566 -11.774 -3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.154 -10.185 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.359 -9.483 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.645 -11.092 -5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.496 -9.611 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.010 -10.853 -4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.732 -9.294 -4.190 1.00 0.00 H new ATOM 290 N VAL A 21 1.552 -11.213 -2.678 1.00 0.00 N ATOM 291 CA VAL A 21 2.558 -11.222 -3.734 1.00 0.00 C ATOM 292 C VAL A 21 3.917 -11.631 -3.176 1.00 0.00 C ATOM 293 O VAL A 21 4.558 -12.549 -3.687 1.00 0.00 O ATOM 294 CB VAL A 21 2.661 -9.835 -4.368 1.00 0.00 C ATOM 295 CG1 VAL A 21 3.529 -9.911 -5.626 1.00 0.00 C ATOM 296 CG2 VAL A 21 1.262 -9.343 -4.745 1.00 0.00 C ATOM 0 H VAL A 21 1.265 -10.283 -2.372 1.00 0.00 H new ATOM 0 HA VAL A 21 2.257 -11.946 -4.491 1.00 0.00 H new ATOM 0 HB VAL A 21 3.112 -9.143 -3.657 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.602 -8.922 -6.078 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.526 -10.263 -5.360 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.078 -10.603 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.334 -8.354 -5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.812 -10.036 -5.456 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.642 -9.289 -3.850 1.00 0.00 H new ATOM 306 N MET A 22 4.352 -10.944 -2.124 1.00 0.00 N ATOM 307 CA MET A 22 5.637 -11.245 -1.505 1.00 0.00 C ATOM 308 C MET A 22 5.587 -12.589 -0.786 1.00 0.00 C ATOM 309 O MET A 22 6.599 -13.278 -0.665 1.00 0.00 O ATOM 310 CB MET A 22 6.007 -10.147 -0.513 1.00 0.00 C ATOM 311 CG MET A 22 7.441 -10.353 -0.016 1.00 0.00 C ATOM 312 SD MET A 22 7.456 -11.617 1.281 1.00 0.00 S ATOM 313 CE MET A 22 7.248 -10.500 2.689 1.00 0.00 C ATOM 0 H MET A 22 3.837 -10.180 -1.685 1.00 0.00 H new ATOM 0 HA MET A 22 6.392 -11.296 -2.289 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.914 -9.170 -0.988 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.316 -10.159 0.330 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.083 -10.657 -0.842 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.841 -9.416 0.370 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.230 -11.078 3.613 1.00 0.00 H new ATOM 0 HE2 MET A 22 8.078 -9.794 2.719 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.311 -9.954 2.585 1.00 0.00 H new ATOM 323 N ASN A 23 4.401 -12.953 -0.310 1.00 0.00 N ATOM 324 CA ASN A 23 4.226 -14.213 0.399 1.00 0.00 C ATOM 325 C ASN A 23 4.494 -15.396 -0.530 1.00 0.00 C ATOM 326 O ASN A 23 4.894 -16.470 -0.081 1.00 0.00 O ATOM 327 CB ASN A 23 2.800 -14.299 0.959 1.00 0.00 C ATOM 328 CG ASN A 23 2.819 -14.196 2.483 1.00 0.00 C ATOM 329 OD1 ASN A 23 3.267 -15.119 3.162 1.00 0.00 O ATOM 330 ND2 ASN A 23 2.357 -13.121 3.061 1.00 0.00 N ATOM 0 H ASN A 23 3.551 -12.396 -0.402 1.00 0.00 H new ATOM 0 HA ASN A 23 4.940 -14.252 1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.190 -13.498 0.542 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.340 -15.240 0.658 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.367 -13.045 4.078 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.986 -12.357 2.496 1.00 0.00 H new ATOM 337 N LYS A 24 4.267 -15.194 -1.825 1.00 0.00 N ATOM 338 CA LYS A 24 4.485 -16.253 -2.800 1.00 0.00 C ATOM 339 C LYS A 24 5.971 -16.582 -2.922 1.00 0.00 C ATOM 340 O LYS A 24 6.384 -17.720 -2.700 1.00 0.00 O ATOM 341 CB LYS A 24 3.936 -15.828 -4.156 1.00 0.00 C ATOM 342 CG LYS A 24 3.554 -17.062 -4.985 1.00 0.00 C ATOM 343 CD LYS A 24 2.130 -17.506 -4.634 1.00 0.00 C ATOM 344 CE LYS A 24 1.699 -18.629 -5.578 1.00 0.00 C ATOM 345 NZ LYS A 24 2.537 -19.837 -5.331 1.00 0.00 N ATOM 0 H LYS A 24 3.935 -14.314 -2.219 1.00 0.00 H new ATOM 0 HA LYS A 24 3.962 -17.147 -2.461 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.064 -15.189 -4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.682 -15.239 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.621 -16.831 -6.048 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.256 -17.873 -4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.089 -17.850 -3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.444 -16.663 -4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.647 -18.866 -5.422 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.803 -18.307 -6.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.110 -20.658 -5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.494 -19.679 -5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.592 -20.018 -4.308 1.00 0.00 H new ATOM 359 N LEU A 25 6.770 -15.580 -3.276 1.00 0.00 N ATOM 360 CA LEU A 25 8.198 -15.773 -3.424 1.00 0.00 C ATOM 361 C LEU A 25 8.876 -15.845 -2.058 1.00 0.00 C ATOM 362 O LEU A 25 9.828 -15.110 -1.793 1.00 0.00 O ATOM 363 CB LEU A 25 8.785 -14.617 -4.236 1.00 0.00 C ATOM 364 CG LEU A 25 8.154 -13.287 -3.789 1.00 0.00 C ATOM 365 CD1 LEU A 25 9.234 -12.205 -3.705 1.00 0.00 C ATOM 366 CD2 LEU A 25 7.089 -12.854 -4.802 1.00 0.00 C ATOM 0 H LEU A 25 6.448 -14.630 -3.464 1.00 0.00 H new ATOM 0 HA LEU A 25 8.375 -16.714 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 25 9.866 -14.579 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.601 -14.778 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 25 7.695 -13.423 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.783 -11.265 -3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.994 -12.505 -2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.695 -12.074 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.644 -11.912 -4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.550 -12.724 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.314 -13.618 -4.864 1.00 0.00 H new HETATM 378 N NH2 A 26 8.439 -16.695 -1.169 1.00 0.00 N TER 381 NH2 A 26