USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 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+ 125:sc= 0.818 (180deg=-0.754!) USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0028) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc=-0.00971 X(o=-0.0097,f=-0.4) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.841 -5.176 1.708 1.00 0.00 N ATOM 2 CA GLY A 1 -15.100 -4.524 3.023 1.00 0.00 C ATOM 3 C GLY A 1 -14.258 -3.259 3.140 1.00 0.00 C ATOM 4 O GLY A 1 -13.208 -3.140 2.509 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.550 -6.163 1.861 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.708 -5.156 1.134 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.084 -4.665 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.158 -4.279 3.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.858 -5.210 3.835 1.00 0.00 H new ATOM 10 N VAL A 2 -14.725 -2.316 3.952 1.00 0.00 N ATOM 11 CA VAL A 2 -14.005 -1.062 4.145 1.00 0.00 C ATOM 12 C VAL A 2 -12.527 -1.327 4.408 1.00 0.00 C ATOM 13 O VAL A 2 -11.675 -0.482 4.128 1.00 0.00 O ATOM 14 CB VAL A 2 -14.605 -0.292 5.323 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.414 -1.096 6.610 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.900 1.059 5.458 1.00 0.00 C ATOM 0 H VAL A 2 -15.592 -2.395 4.483 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.099 -0.467 3.236 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.669 -0.133 5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.842 -0.547 7.449 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.914 -2.060 6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.350 -1.255 6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.326 1.609 6.297 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.836 0.898 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.035 1.633 4.541 1.00 0.00 H new ATOM 26 N VAL A 3 -12.229 -2.503 4.949 1.00 0.00 N ATOM 27 CA VAL A 3 -10.849 -2.868 5.249 1.00 0.00 C ATOM 28 C VAL A 3 -10.005 -2.889 3.977 1.00 0.00 C ATOM 29 O VAL A 3 -8.961 -2.243 3.906 1.00 0.00 O ATOM 30 CB VAL A 3 -10.806 -4.246 5.911 1.00 0.00 C ATOM 31 CG1 VAL A 3 -9.411 -4.492 6.491 1.00 0.00 C ATOM 32 CG2 VAL A 3 -11.841 -4.302 7.038 1.00 0.00 C ATOM 0 H VAL A 3 -12.919 -3.216 5.188 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.439 -2.122 5.929 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.032 -5.012 5.169 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.381 -5.474 6.963 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.672 -4.451 5.691 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.185 -3.726 7.233 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.811 -5.284 7.511 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.614 -3.535 7.779 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.836 -4.127 6.628 1.00 0.00 H new ATOM 42 N ASP A 4 -10.462 -3.636 2.978 1.00 0.00 N ATOM 43 CA ASP A 4 -9.733 -3.733 1.717 1.00 0.00 C ATOM 44 C ASP A 4 -9.562 -2.357 1.082 1.00 0.00 C ATOM 45 O ASP A 4 -8.543 -2.079 0.449 1.00 0.00 O ATOM 46 CB ASP A 4 -10.480 -4.657 0.752 1.00 0.00 C ATOM 47 CG ASP A 4 -11.754 -3.980 0.255 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.639 -2.986 -0.442 1.00 0.00 O ATOM 49 OD2 ASP A 4 -12.825 -4.465 0.582 1.00 0.00 O ATOM 0 H ASP A 4 -11.325 -4.179 3.015 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.745 -4.145 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.839 -4.907 -0.093 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.728 -5.593 1.252 1.00 0.00 H new ATOM 54 N ILE A 5 -10.563 -1.501 1.250 1.00 0.00 N ATOM 55 CA ILE A 5 -10.505 -0.158 0.684 1.00 0.00 C ATOM 56 C ILE A 5 -9.294 0.597 1.221 1.00 0.00 C ATOM 57 O ILE A 5 -8.653 1.355 0.493 1.00 0.00 O ATOM 58 CB ILE A 5 -11.784 0.612 1.024 1.00 0.00 C ATOM 59 CG1 ILE A 5 -13.003 -0.122 0.441 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.700 2.027 0.442 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.220 0.283 -1.023 1.00 0.00 C ATOM 0 H ILE A 5 -11.417 -1.709 1.768 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.414 -0.245 -0.399 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.892 0.675 2.107 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.854 -1.200 0.509 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.892 0.114 1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.611 2.575 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.841 2.545 0.868 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.589 1.969 -0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.086 -0.245 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.391 1.358 -1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.337 0.024 -1.607 1.00 0.00 H new ATOM 73 N LEU A 6 -8.987 0.393 2.499 1.00 0.00 N ATOM 74 CA LEU A 6 -7.855 1.067 3.115 1.00 0.00 C ATOM 75 C LEU A 6 -6.537 0.460 2.638 1.00 0.00 C ATOM 76 O LEU A 6 -5.545 1.171 2.468 1.00 0.00 O ATOM 77 CB LEU A 6 -7.983 0.991 4.649 1.00 0.00 C ATOM 78 CG LEU A 6 -7.080 -0.109 5.235 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.617 0.368 5.285 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.557 -0.444 6.652 1.00 0.00 C ATOM 0 H LEU A 6 -9.503 -0.229 3.121 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.857 2.115 2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.716 1.953 5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.020 0.794 4.920 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.137 -0.994 4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.991 -0.421 5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.277 0.606 4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.545 1.257 5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.922 -1.223 7.075 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.500 0.448 7.275 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.588 -0.796 6.615 1.00 0.00 H new ATOM 92 N LYS A 7 -6.530 -0.851 2.418 1.00 0.00 N ATOM 93 CA LYS A 7 -5.322 -1.522 1.955 1.00 0.00 C ATOM 94 C LYS A 7 -4.798 -0.829 0.703 1.00 0.00 C ATOM 95 O LYS A 7 -3.664 -1.052 0.281 1.00 0.00 O ATOM 96 CB LYS A 7 -5.622 -2.998 1.649 1.00 0.00 C ATOM 97 CG LYS A 7 -4.923 -3.903 2.669 1.00 0.00 C ATOM 98 CD LYS A 7 -5.597 -3.736 4.029 1.00 0.00 C ATOM 99 CE LYS A 7 -5.423 -5.013 4.855 1.00 0.00 C ATOM 100 NZ LYS A 7 -5.675 -4.713 6.293 1.00 0.00 N ATOM 0 H LYS A 7 -7.336 -1.462 2.551 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.565 -1.472 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.698 -3.171 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.284 -3.244 0.642 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.977 -4.943 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.866 -3.645 2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.163 -2.888 4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.657 -3.520 3.896 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.113 -5.781 4.506 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.415 -5.408 4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.590 -5.587 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.978 -4.019 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.633 -4.324 6.404 1.00 0.00 H new ATOM 114 N GLY A 8 -5.639 0.016 0.118 1.00 0.00 N ATOM 115 CA GLY A 8 -5.260 0.746 -1.086 1.00 0.00 C ATOM 116 C GLY A 8 -3.975 1.533 -0.856 1.00 0.00 C ATOM 117 O GLY A 8 -3.017 1.413 -1.619 1.00 0.00 O ATOM 0 H GLY A 8 -6.582 0.212 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.122 0.048 -1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.062 1.426 -1.373 1.00 0.00 H new ATOM 121 N ALA A 9 -3.964 2.338 0.201 1.00 0.00 N ATOM 122 CA ALA A 9 -2.790 3.140 0.525 1.00 0.00 C ATOM 123 C ALA A 9 -1.700 2.271 1.144 1.00 0.00 C ATOM 124 O ALA A 9 -0.510 2.532 0.968 1.00 0.00 O ATOM 125 CB ALA A 9 -3.173 4.253 1.503 1.00 0.00 C ATOM 0 H ALA A 9 -4.748 2.452 0.843 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.408 3.580 -0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.291 4.848 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.930 4.892 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.571 3.813 2.417 1.00 0.00 H new ATOM 131 N ALA A 10 -2.114 1.236 1.869 1.00 0.00 N ATOM 132 CA ALA A 10 -1.161 0.337 2.509 1.00 0.00 C ATOM 133 C ALA A 10 -0.186 -0.232 1.483 1.00 0.00 C ATOM 134 O ALA A 10 1.007 -0.364 1.753 1.00 0.00 O ATOM 135 CB ALA A 10 -1.904 -0.809 3.198 1.00 0.00 C ATOM 0 H ALA A 10 -3.094 1.001 2.027 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.600 0.905 3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.184 -1.476 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.577 -0.404 3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.481 -1.365 2.459 1.00 0.00 H new ATOM 141 N LYS A 11 -0.704 -0.567 0.305 1.00 0.00 N ATOM 142 CA LYS A 11 0.124 -1.117 -0.752 1.00 0.00 C ATOM 143 C LYS A 11 1.151 -0.089 -1.221 1.00 0.00 C ATOM 144 O LYS A 11 2.293 -0.434 -1.523 1.00 0.00 O ATOM 145 CB LYS A 11 -0.771 -1.536 -1.922 1.00 0.00 C ATOM 146 CG LYS A 11 -1.228 -2.989 -1.736 1.00 0.00 C ATOM 147 CD LYS A 11 -2.577 -3.196 -2.428 1.00 0.00 C ATOM 148 CE LYS A 11 -3.010 -4.655 -2.277 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.416 -4.808 -2.748 1.00 0.00 N ATOM 0 H LYS A 11 -1.690 -0.466 0.063 1.00 0.00 H new ATOM 0 HA LYS A 11 0.662 -1.985 -0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.638 -0.878 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.228 -1.434 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.486 -3.670 -2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.313 -3.221 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.327 -2.536 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.500 -2.936 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.350 -5.303 -2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.929 -4.963 -1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.710 -5.800 -2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.041 -4.201 -2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.479 -4.530 -3.748 1.00 0.00 H new ATOM 163 N ASP A 12 0.738 1.173 -1.281 1.00 0.00 N ATOM 164 CA ASP A 12 1.634 2.238 -1.712 1.00 0.00 C ATOM 165 C ASP A 12 2.648 2.551 -0.621 1.00 0.00 C ATOM 166 O ASP A 12 3.848 2.621 -0.875 1.00 0.00 O ATOM 167 CB ASP A 12 0.812 3.486 -2.025 1.00 0.00 C ATOM 168 CG ASP A 12 1.491 4.310 -3.116 1.00 0.00 C ATOM 169 OD1 ASP A 12 2.700 4.209 -3.242 1.00 0.00 O ATOM 170 OD2 ASP A 12 0.791 5.031 -3.809 1.00 0.00 O ATOM 0 H ASP A 12 -0.204 1.481 -1.039 1.00 0.00 H new ATOM 0 HA ASP A 12 2.172 1.916 -2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.189 3.199 -2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.696 4.089 -1.124 1.00 0.00 H new ATOM 175 N ILE A 13 2.150 2.716 0.599 1.00 0.00 N ATOM 176 CA ILE A 13 3.006 3.000 1.741 1.00 0.00 C ATOM 177 C ILE A 13 3.955 1.834 1.969 1.00 0.00 C ATOM 178 O ILE A 13 5.022 1.984 2.562 1.00 0.00 O ATOM 179 CB ILE A 13 2.152 3.225 2.993 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.212 4.411 2.760 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.058 3.526 4.189 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.119 4.414 3.831 1.00 0.00 C ATOM 0 H ILE A 13 1.156 2.658 0.821 1.00 0.00 H new ATOM 0 HA ILE A 13 3.583 3.902 1.539 1.00 0.00 H new ATOM 0 HB ILE A 13 1.569 2.327 3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.772 5.345 2.795 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.764 4.345 1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.447 3.685 5.077 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.730 2.685 4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.643 4.423 3.986 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.550 5.258 3.665 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.448 3.485 3.775 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.576 4.501 4.817 1.00 0.00 H new ATOM 194 N ALA A 14 3.538 0.662 1.506 1.00 0.00 N ATOM 195 CA ALA A 14 4.331 -0.553 1.669 1.00 0.00 C ATOM 196 C ALA A 14 5.043 -0.941 0.374 1.00 0.00 C ATOM 197 O ALA A 14 5.999 -1.713 0.396 1.00 0.00 O ATOM 198 CB ALA A 14 3.427 -1.704 2.114 1.00 0.00 C ATOM 0 H ALA A 14 2.655 0.526 1.014 1.00 0.00 H new ATOM 0 HA ALA A 14 5.089 -0.355 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.023 -2.609 2.234 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.956 -1.450 3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.657 -1.874 1.361 1.00 0.00 H new ATOM 204 N GLY A 15 4.557 -0.430 -0.755 1.00 0.00 N ATOM 205 CA GLY A 15 5.150 -0.766 -2.049 1.00 0.00 C ATOM 206 C GLY A 15 6.103 0.319 -2.533 1.00 0.00 C ATOM 207 O GLY A 15 7.304 0.087 -2.664 1.00 0.00 O ATOM 0 H GLY A 15 3.764 0.210 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.686 -1.711 -1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.359 -0.910 -2.785 1.00 0.00 H new ATOM 211 N HIS A 16 5.563 1.501 -2.800 1.00 0.00 N ATOM 212 CA HIS A 16 6.380 2.605 -3.272 1.00 0.00 C ATOM 213 C HIS A 16 7.576 2.805 -2.349 1.00 0.00 C ATOM 214 O HIS A 16 8.683 3.092 -2.804 1.00 0.00 O ATOM 215 CB HIS A 16 5.537 3.876 -3.317 1.00 0.00 C ATOM 216 CG HIS A 16 6.426 5.074 -3.489 1.00 0.00 C ATOM 217 ND1 HIS A 16 7.401 5.143 -4.471 1.00 0.00 N ATOM 218 CD2 HIS A 16 6.495 6.256 -2.804 1.00 0.00 C ATOM 219 CE1 HIS A 16 8.013 6.335 -4.349 1.00 0.00 C ATOM 220 NE2 HIS A 16 7.498 7.055 -3.348 1.00 0.00 N ATOM 0 H HIS A 16 4.571 1.717 -2.698 1.00 0.00 H new ATOM 0 HA HIS A 16 6.747 2.378 -4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.824 3.821 -4.139 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.958 3.971 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.867 6.528 -1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.821 6.669 -4.982 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.779 7.988 -3.047 1.00 0.00 H new ATOM 228 N LEU A 17 7.342 2.657 -1.051 1.00 0.00 N ATOM 229 CA LEU A 17 8.397 2.827 -0.074 1.00 0.00 C ATOM 230 C LEU A 17 9.333 1.625 -0.069 1.00 0.00 C ATOM 231 O LEU A 17 10.554 1.776 -0.013 1.00 0.00 O ATOM 232 CB LEU A 17 7.765 3.001 1.301 1.00 0.00 C ATOM 233 CG LEU A 17 7.145 4.396 1.385 1.00 0.00 C ATOM 234 CD1 LEU A 17 5.955 4.489 0.430 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.686 4.670 2.820 1.00 0.00 C ATOM 0 H LEU A 17 6.432 2.420 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 17 8.985 3.708 -0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.003 2.239 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.516 2.874 2.081 1.00 0.00 H new ATOM 0 HG LEU A 17 7.889 5.140 1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.515 5.484 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.292 4.304 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.208 3.745 0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.245 5.665 2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.945 3.927 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.542 4.614 3.493 1.00 0.00 H new ATOM 247 N ALA A 18 8.753 0.434 -0.132 1.00 0.00 N ATOM 248 CA ALA A 18 9.550 -0.789 -0.136 1.00 0.00 C ATOM 249 C ALA A 18 10.611 -0.728 -1.231 1.00 0.00 C ATOM 250 O ALA A 18 11.698 -1.286 -1.086 1.00 0.00 O ATOM 251 CB ALA A 18 8.645 -2.004 -0.359 1.00 0.00 C ATOM 0 H ALA A 18 7.745 0.287 -0.181 1.00 0.00 H new ATOM 0 HA ALA A 18 10.046 -0.884 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.248 -2.912 -0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.907 -2.060 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.134 -1.906 -1.317 1.00 0.00 H new ATOM 257 N SER A 19 10.288 -0.047 -2.324 1.00 0.00 N ATOM 258 CA SER A 19 11.223 0.082 -3.435 1.00 0.00 C ATOM 259 C SER A 19 12.523 0.726 -2.966 1.00 0.00 C ATOM 260 O SER A 19 13.602 0.403 -3.461 1.00 0.00 O ATOM 261 CB SER A 19 10.601 0.933 -4.542 1.00 0.00 C ATOM 262 OG SER A 19 11.215 0.610 -5.782 1.00 0.00 O ATOM 0 H SER A 19 9.393 0.421 -2.465 1.00 0.00 H new ATOM 0 HA SER A 19 11.442 -0.914 -3.821 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.528 0.752 -4.596 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.735 1.992 -4.321 1.00 0.00 H new ATOM 0 HG SER A 19 10.818 1.153 -6.495 1.00 0.00 H new ATOM 268 N LYS A 20 12.409 1.640 -2.008 1.00 0.00 N ATOM 269 CA LYS A 20 13.577 2.330 -1.477 1.00 0.00 C ATOM 270 C LYS A 20 14.605 1.330 -0.960 1.00 0.00 C ATOM 271 O LYS A 20 15.796 1.445 -1.247 1.00 0.00 O ATOM 272 CB LYS A 20 13.160 3.267 -0.348 1.00 0.00 C ATOM 273 CG LYS A 20 14.268 4.293 -0.091 1.00 0.00 C ATOM 274 CD LYS A 20 13.787 5.323 0.937 1.00 0.00 C ATOM 275 CE LYS A 20 13.812 4.710 2.340 1.00 0.00 C ATOM 276 NZ LYS A 20 13.643 5.788 3.355 1.00 0.00 N ATOM 0 H LYS A 20 11.523 1.919 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 20 14.028 2.910 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.233 3.777 -0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.964 2.695 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.164 3.791 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.538 4.792 -1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.425 6.206 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.777 5.650 0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.016 3.973 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.754 4.186 2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.660 5.373 4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.418 6.476 3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.733 6.269 3.203 1.00 0.00 H new ATOM 290 N VAL A 21 14.137 0.348 -0.196 1.00 0.00 N ATOM 291 CA VAL A 21 15.029 -0.666 0.358 1.00 0.00 C ATOM 292 C VAL A 21 15.185 -1.834 -0.612 1.00 0.00 C ATOM 293 O VAL A 21 16.107 -2.639 -0.480 1.00 0.00 O ATOM 294 CB VAL A 21 14.482 -1.172 1.693 1.00 0.00 C ATOM 295 CG1 VAL A 21 13.064 -1.708 1.500 1.00 0.00 C ATOM 296 CG2 VAL A 21 15.382 -2.293 2.220 1.00 0.00 C ATOM 0 H VAL A 21 13.154 0.232 0.052 1.00 0.00 H new ATOM 0 HA VAL A 21 16.007 -0.213 0.518 1.00 0.00 H new ATOM 0 HB VAL A 21 14.463 -0.350 2.409 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.678 -2.068 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.422 -0.911 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.080 -2.528 0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.993 -2.655 3.172 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.402 -3.112 1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.393 -1.911 2.363 1.00 0.00 H new ATOM 306 N MET A 22 14.286 -1.919 -1.592 1.00 0.00 N ATOM 307 CA MET A 22 14.345 -2.994 -2.582 1.00 0.00 C ATOM 308 C MET A 22 14.807 -2.452 -3.929 1.00 0.00 C ATOM 309 O MET A 22 14.545 -3.057 -4.970 1.00 0.00 O ATOM 310 CB MET A 22 12.968 -3.646 -2.740 1.00 0.00 C ATOM 311 CG MET A 22 12.544 -4.302 -1.420 1.00 0.00 C ATOM 312 SD MET A 22 11.598 -5.806 -1.771 1.00 0.00 S ATOM 313 CE MET A 22 11.239 -6.258 -0.056 1.00 0.00 C ATOM 0 H MET A 22 13.515 -1.263 -1.721 1.00 0.00 H new ATOM 0 HA MET A 22 15.059 -3.740 -2.234 1.00 0.00 H new ATOM 0 HB2 MET A 22 12.234 -2.897 -3.036 1.00 0.00 H new ATOM 0 HB3 MET A 22 12.999 -4.393 -3.533 1.00 0.00 H new ATOM 0 HG2 MET A 22 13.423 -4.543 -0.823 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.941 -3.609 -0.834 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.652 -7.176 -0.037 1.00 0.00 H new ATOM 0 HE2 MET A 22 12.174 -6.414 0.483 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.675 -5.457 0.421 1.00 0.00 H new HETATM 323 N NH2 A 23 15.485 -1.338 -3.975 1.00 0.00 N TER 326 NH2 A 23