USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 Set 1.1: A 16 HIS : no HE2:sc= -4.27! C(o=-6!,f=-16!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -158:sc= -1.73! (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 179:sc= 0 (180deg=-0.00329) USER MOD Single : A 7 LYS NZ :NH3+ -149:sc= -0.0635 (180deg=-0.487) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -1.22 (180deg=-3.36!) USER MOD Single : A 19 SER OG : rot 170:sc= -1.07 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.394 K(o=0.39,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.258 5.563 -2.751 1.00 0.00 N ATOM 2 CA GLY A 1 -14.186 6.456 -3.941 1.00 0.00 C ATOM 3 C GLY A 1 -12.775 7.016 -4.076 1.00 0.00 C ATOM 4 O GLY A 1 -11.794 6.273 -4.022 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.226 5.195 -2.651 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.597 4.769 -2.872 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.002 6.100 -1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.456 5.902 -4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.903 7.271 -3.841 1.00 0.00 H new ATOM 10 N VAL A 2 -12.677 8.330 -4.251 1.00 0.00 N ATOM 11 CA VAL A 2 -11.377 8.977 -4.391 1.00 0.00 C ATOM 12 C VAL A 2 -10.557 8.812 -3.116 1.00 0.00 C ATOM 13 O VAL A 2 -9.350 8.581 -3.169 1.00 0.00 O ATOM 14 CB VAL A 2 -11.560 10.464 -4.694 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.191 11.143 -4.768 1.00 0.00 C ATOM 16 CG2 VAL A 2 -12.281 10.625 -6.035 1.00 0.00 C ATOM 0 H VAL A 2 -13.475 8.963 -4.299 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.845 8.503 -5.216 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.152 10.925 -3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.322 12.203 -4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.676 11.028 -3.814 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.599 10.682 -5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.412 11.685 -6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.688 10.163 -6.825 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.257 10.142 -5.984 1.00 0.00 H new ATOM 26 N VAL A 3 -11.220 8.935 -1.971 1.00 0.00 N ATOM 27 CA VAL A 3 -10.540 8.796 -0.689 1.00 0.00 C ATOM 28 C VAL A 3 -9.924 7.407 -0.558 1.00 0.00 C ATOM 29 O VAL A 3 -8.788 7.259 -0.111 1.00 0.00 O ATOM 30 CB VAL A 3 -11.526 9.032 0.456 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.700 8.059 0.331 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.817 8.807 1.793 1.00 0.00 C ATOM 0 H VAL A 3 -12.219 9.129 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.745 9.540 -0.639 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.898 10.055 0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.402 8.229 1.148 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.206 8.219 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.330 7.035 0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.519 8.975 2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.444 7.784 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.982 9.502 1.883 1.00 0.00 H new ATOM 42 N ASP A 4 -10.682 6.392 -0.953 1.00 0.00 N ATOM 43 CA ASP A 4 -10.205 5.017 -0.877 1.00 0.00 C ATOM 44 C ASP A 4 -8.817 4.888 -1.498 1.00 0.00 C ATOM 45 O ASP A 4 -8.024 4.037 -1.098 1.00 0.00 O ATOM 46 CB ASP A 4 -11.178 4.088 -1.606 1.00 0.00 C ATOM 47 CG ASP A 4 -10.825 2.634 -1.314 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.555 2.008 -0.564 1.00 0.00 O ATOM 49 OD2 ASP A 4 -9.831 2.168 -1.846 1.00 0.00 O ATOM 0 H ASP A 4 -11.625 6.494 -1.328 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.145 4.734 0.174 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.200 4.294 -1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.136 4.273 -2.679 1.00 0.00 H new ATOM 54 N ILE A 5 -8.535 5.726 -2.490 1.00 0.00 N ATOM 55 CA ILE A 5 -7.248 5.685 -3.169 1.00 0.00 C ATOM 56 C ILE A 5 -6.124 6.191 -2.272 1.00 0.00 C ATOM 57 O ILE A 5 -5.051 5.594 -2.208 1.00 0.00 O ATOM 58 CB ILE A 5 -7.303 6.528 -4.444 1.00 0.00 C ATOM 59 CG1 ILE A 5 -8.404 5.991 -5.361 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.955 6.448 -5.166 1.00 0.00 C ATOM 61 CD1 ILE A 5 -8.621 6.964 -6.522 1.00 0.00 C ATOM 0 H ILE A 5 -9.177 6.437 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.039 4.645 -3.421 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.517 7.565 -4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.127 5.008 -5.743 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.330 5.865 -4.800 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.993 7.048 -6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.169 6.828 -4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.742 5.411 -5.425 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.405 6.582 -7.175 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.917 7.937 -6.131 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.695 7.067 -7.088 1.00 0.00 H new ATOM 73 N LEU A 6 -6.372 7.304 -1.597 1.00 0.00 N ATOM 74 CA LEU A 6 -5.370 7.895 -0.725 1.00 0.00 C ATOM 75 C LEU A 6 -5.159 7.049 0.532 1.00 0.00 C ATOM 76 O LEU A 6 -4.033 6.912 1.012 1.00 0.00 O ATOM 77 CB LEU A 6 -5.787 9.331 -0.366 1.00 0.00 C ATOM 78 CG LEU A 6 -6.552 9.371 0.968 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.572 9.276 2.152 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.336 10.686 1.059 1.00 0.00 C ATOM 0 H LEU A 6 -7.255 7.813 -1.636 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.417 7.925 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.902 9.964 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.413 9.740 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.237 8.524 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.129 9.306 3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.016 8.341 2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.876 10.114 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.881 10.720 2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.644 11.527 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.042 10.747 0.230 1.00 0.00 H new ATOM 92 N LYS A 7 -6.238 6.477 1.059 1.00 0.00 N ATOM 93 CA LYS A 7 -6.133 5.644 2.261 1.00 0.00 C ATOM 94 C LYS A 7 -5.627 4.252 1.884 1.00 0.00 C ATOM 95 O LYS A 7 -4.963 3.586 2.678 1.00 0.00 O ATOM 96 CB LYS A 7 -7.490 5.572 3.014 1.00 0.00 C ATOM 97 CG LYS A 7 -7.872 4.119 3.341 1.00 0.00 C ATOM 98 CD LYS A 7 -8.340 3.403 2.065 1.00 0.00 C ATOM 99 CE LYS A 7 -9.829 3.062 2.175 1.00 0.00 C ATOM 100 NZ LYS A 7 -10.034 2.083 3.280 1.00 0.00 N ATOM 0 H LYS A 7 -7.182 6.570 0.683 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.414 6.099 2.942 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.428 6.150 3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.271 6.027 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.017 3.596 3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.664 4.101 4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.167 4.039 1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.760 2.493 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.407 3.966 2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.188 2.645 1.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.844 1.471 3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.180 1.500 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.221 2.594 4.166 1.00 0.00 H new ATOM 114 N GLY A 8 -5.943 3.821 0.667 1.00 0.00 N ATOM 115 CA GLY A 8 -5.514 2.509 0.196 1.00 0.00 C ATOM 116 C GLY A 8 -4.022 2.505 -0.123 1.00 0.00 C ATOM 117 O GLY A 8 -3.334 1.508 0.095 1.00 0.00 O ATOM 0 H GLY A 8 -6.491 4.357 -0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.729 1.757 0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.081 2.235 -0.694 1.00 0.00 H new ATOM 121 N ALA A 9 -3.530 3.625 -0.642 1.00 0.00 N ATOM 122 CA ALA A 9 -2.118 3.738 -0.989 1.00 0.00 C ATOM 123 C ALA A 9 -1.243 3.276 0.172 1.00 0.00 C ATOM 124 O ALA A 9 -0.168 2.714 -0.034 1.00 0.00 O ATOM 125 CB ALA A 9 -1.781 5.188 -1.340 1.00 0.00 C ATOM 0 H ALA A 9 -4.083 4.461 -0.830 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.923 3.101 -1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.725 5.264 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.386 5.507 -2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.992 5.828 -0.483 1.00 0.00 H new ATOM 131 N ALA A 10 -1.709 3.519 1.392 1.00 0.00 N ATOM 132 CA ALA A 10 -0.959 3.125 2.577 1.00 0.00 C ATOM 133 C ALA A 10 -0.819 1.608 2.644 1.00 0.00 C ATOM 134 O ALA A 10 0.284 1.083 2.789 1.00 0.00 O ATOM 135 CB ALA A 10 -1.663 3.633 3.835 1.00 0.00 C ATOM 0 H ALA A 10 -2.596 3.984 1.585 1.00 0.00 H new ATOM 0 HA ALA A 10 0.036 3.566 2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.095 3.334 4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.732 4.720 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.665 3.208 3.888 1.00 0.00 H new ATOM 141 N LYS A 11 -1.943 0.909 2.534 1.00 0.00 N ATOM 142 CA LYS A 11 -1.935 -0.541 2.580 1.00 0.00 C ATOM 143 C LYS A 11 -1.029 -1.100 1.490 1.00 0.00 C ATOM 144 O LYS A 11 -0.398 -2.142 1.660 1.00 0.00 O ATOM 145 CB LYS A 11 -3.363 -1.060 2.393 1.00 0.00 C ATOM 146 CG LYS A 11 -4.025 -1.261 3.758 1.00 0.00 C ATOM 147 CD LYS A 11 -5.472 -1.727 3.567 1.00 0.00 C ATOM 148 CE LYS A 11 -5.492 -3.107 2.900 1.00 0.00 C ATOM 149 NZ LYS A 11 -5.494 -2.942 1.418 1.00 0.00 N ATOM 0 H LYS A 11 -2.866 1.325 2.413 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.553 -0.868 3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.942 -0.353 1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.348 -2.001 1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.469 -1.998 4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.004 -0.329 4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.979 -1.772 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.016 -1.009 2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.622 -3.686 3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.375 -3.663 3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.324 -3.423 1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.533 -1.930 1.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.627 -3.357 1.021 1.00 0.00 H new ATOM 163 N ASP A 12 -0.975 -0.393 0.372 1.00 0.00 N ATOM 164 CA ASP A 12 -0.146 -0.813 -0.752 1.00 0.00 C ATOM 165 C ASP A 12 1.330 -0.794 -0.368 1.00 0.00 C ATOM 166 O ASP A 12 2.081 -1.706 -0.710 1.00 0.00 O ATOM 167 CB ASP A 12 -0.377 0.116 -1.946 1.00 0.00 C ATOM 168 CG ASP A 12 0.327 -0.438 -3.179 1.00 0.00 C ATOM 169 OD1 ASP A 12 0.714 0.354 -4.022 1.00 0.00 O ATOM 170 OD2 ASP A 12 0.469 -1.647 -3.264 1.00 0.00 O ATOM 0 H ASP A 12 -1.493 0.472 0.217 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.425 -1.831 -1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.445 0.214 -2.140 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.001 1.114 -1.720 1.00 0.00 H new ATOM 175 N ILE A 13 1.740 0.251 0.346 1.00 0.00 N ATOM 176 CA ILE A 13 3.130 0.374 0.768 1.00 0.00 C ATOM 177 C ILE A 13 3.522 -0.796 1.666 1.00 0.00 C ATOM 178 O ILE A 13 4.569 -1.414 1.475 1.00 0.00 O ATOM 179 CB ILE A 13 3.335 1.692 1.518 1.00 0.00 C ATOM 180 CG1 ILE A 13 3.121 2.863 0.555 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.758 1.747 2.078 1.00 0.00 C ATOM 182 CD1 ILE A 13 3.087 4.173 1.344 1.00 0.00 C ATOM 0 H ILE A 13 1.135 1.017 0.642 1.00 0.00 H new ATOM 0 HA ILE A 13 3.763 0.362 -0.119 1.00 0.00 H new ATOM 0 HB ILE A 13 2.620 1.758 2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.922 2.892 -0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.188 2.732 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.903 2.686 2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.912 0.913 2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.474 1.681 1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.935 5.007 0.659 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.270 4.142 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.032 4.305 1.871 1.00 0.00 H new ATOM 194 N ALA A 14 2.673 -1.093 2.645 1.00 0.00 N ATOM 195 CA ALA A 14 2.940 -2.189 3.568 1.00 0.00 C ATOM 196 C ALA A 14 2.990 -3.520 2.822 1.00 0.00 C ATOM 197 O ALA A 14 3.833 -4.370 3.107 1.00 0.00 O ATOM 198 CB ALA A 14 1.852 -2.245 4.640 1.00 0.00 C ATOM 0 H ALA A 14 1.801 -0.594 2.819 1.00 0.00 H new ATOM 0 HA ALA A 14 3.907 -2.013 4.040 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.059 -3.067 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.837 -1.306 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.883 -2.403 4.167 1.00 0.00 H new ATOM 204 N GLY A 15 2.080 -3.694 1.868 1.00 0.00 N ATOM 205 CA GLY A 15 2.028 -4.926 1.090 1.00 0.00 C ATOM 206 C GLY A 15 3.214 -5.025 0.139 1.00 0.00 C ATOM 207 O GLY A 15 3.870 -6.064 0.055 1.00 0.00 O ATOM 0 H GLY A 15 1.374 -3.002 1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.024 -5.784 1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.098 -4.962 0.522 1.00 0.00 H new ATOM 211 N HIS A 16 3.486 -3.939 -0.578 1.00 0.00 N ATOM 212 CA HIS A 16 4.595 -3.917 -1.520 1.00 0.00 C ATOM 213 C HIS A 16 5.926 -4.003 -0.780 1.00 0.00 C ATOM 214 O HIS A 16 6.839 -4.710 -1.204 1.00 0.00 O ATOM 215 CB HIS A 16 4.543 -2.635 -2.348 1.00 0.00 C ATOM 216 CG HIS A 16 5.171 -2.865 -3.696 1.00 0.00 C ATOM 217 ND1 HIS A 16 4.968 -4.031 -4.419 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.996 -2.085 -4.469 1.00 0.00 C ATOM 219 CE1 HIS A 16 5.655 -3.920 -5.570 1.00 0.00 C ATOM 220 NE2 HIS A 16 6.300 -2.754 -5.651 1.00 0.00 N ATOM 0 H HIS A 16 2.956 -3.069 -0.524 1.00 0.00 H new ATOM 0 HA HIS A 16 4.509 -4.779 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.509 -2.313 -2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.067 -1.834 -1.826 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.401 -4.828 -4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.354 -1.102 -4.200 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.682 -4.681 -6.335 1.00 0.00 H new ATOM 228 N LEU A 17 6.027 -3.280 0.332 1.00 0.00 N ATOM 229 CA LEU A 17 7.250 -3.284 1.124 1.00 0.00 C ATOM 230 C LEU A 17 7.667 -4.714 1.446 1.00 0.00 C ATOM 231 O LEU A 17 8.846 -5.059 1.373 1.00 0.00 O ATOM 232 CB LEU A 17 7.032 -2.504 2.418 1.00 0.00 C ATOM 233 CG LEU A 17 8.259 -2.630 3.328 1.00 0.00 C ATOM 234 CD1 LEU A 17 9.518 -2.195 2.569 1.00 0.00 C ATOM 235 CD2 LEU A 17 8.070 -1.736 4.556 1.00 0.00 C ATOM 0 H LEU A 17 5.282 -2.689 0.702 1.00 0.00 H new ATOM 0 HA LEU A 17 8.043 -2.809 0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.845 -1.454 2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.148 -2.881 2.933 1.00 0.00 H new ATOM 0 HG LEU A 17 8.371 -3.668 3.641 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.386 -2.287 3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.653 -2.830 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.411 -1.158 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.940 -1.822 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.956 -0.700 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.178 -2.048 5.100 1.00 0.00 H new ATOM 247 N ALA A 18 6.689 -5.542 1.798 1.00 0.00 N ATOM 248 CA ALA A 18 6.964 -6.934 2.125 1.00 0.00 C ATOM 249 C ALA A 18 7.514 -7.667 0.906 1.00 0.00 C ATOM 250 O ALA A 18 8.392 -8.520 1.026 1.00 0.00 O ATOM 251 CB ALA A 18 5.684 -7.622 2.604 1.00 0.00 C ATOM 0 H ALA A 18 5.707 -5.275 1.864 1.00 0.00 H new ATOM 0 HA ALA A 18 7.708 -6.963 2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.899 -8.663 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.308 -7.113 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.932 -7.581 1.816 1.00 0.00 H new ATOM 257 N SER A 19 6.992 -7.325 -0.269 1.00 0.00 N ATOM 258 CA SER A 19 7.442 -7.957 -1.503 1.00 0.00 C ATOM 259 C SER A 19 8.960 -7.863 -1.624 1.00 0.00 C ATOM 260 O SER A 19 9.645 -8.880 -1.739 1.00 0.00 O ATOM 261 CB SER A 19 6.779 -7.285 -2.711 1.00 0.00 C ATOM 262 OG SER A 19 7.765 -6.610 -3.480 1.00 0.00 O ATOM 0 H SER A 19 6.264 -6.621 -0.391 1.00 0.00 H new ATOM 0 HA SER A 19 7.156 -9.009 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.274 -8.032 -3.323 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.019 -6.580 -2.376 1.00 0.00 H new ATOM 0 HG SER A 19 7.374 -6.319 -4.330 1.00 0.00 H new ATOM 268 N LYS A 20 9.481 -6.641 -1.594 1.00 0.00 N ATOM 269 CA LYS A 20 10.916 -6.432 -1.697 1.00 0.00 C ATOM 270 C LYS A 20 11.651 -7.270 -0.656 1.00 0.00 C ATOM 271 O LYS A 20 12.663 -7.906 -0.955 1.00 0.00 O ATOM 272 CB LYS A 20 11.235 -4.948 -1.491 1.00 0.00 C ATOM 273 CG LYS A 20 10.042 -4.096 -1.933 1.00 0.00 C ATOM 274 CD LYS A 20 9.990 -4.072 -3.456 1.00 0.00 C ATOM 275 CE LYS A 20 8.593 -3.662 -3.925 1.00 0.00 C ATOM 276 NZ LYS A 20 8.495 -3.842 -5.401 1.00 0.00 N ATOM 0 H LYS A 20 8.933 -5.786 -1.500 1.00 0.00 H new ATOM 0 HA LYS A 20 11.248 -6.740 -2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.461 -4.757 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.121 -4.674 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.116 -4.507 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.137 -3.083 -1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.732 -3.373 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.242 -5.056 -3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.837 -4.265 -3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.399 -2.623 -3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.731 -3.243 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.396 -3.571 -5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.290 -4.839 -5.616 1.00 0.00 H new ATOM 290 N VAL A 21 11.134 -7.268 0.568 1.00 0.00 N ATOM 291 CA VAL A 21 11.746 -8.033 1.646 1.00 0.00 C ATOM 292 C VAL A 21 11.737 -9.522 1.317 1.00 0.00 C ATOM 293 O VAL A 21 12.696 -10.238 1.604 1.00 0.00 O ATOM 294 CB VAL A 21 10.990 -7.790 2.954 1.00 0.00 C ATOM 295 CG1 VAL A 21 11.571 -8.678 4.056 1.00 0.00 C ATOM 296 CG2 VAL A 21 11.131 -6.321 3.358 1.00 0.00 C ATOM 0 H VAL A 21 10.298 -6.749 0.836 1.00 0.00 H new ATOM 0 HA VAL A 21 12.779 -7.705 1.759 1.00 0.00 H new ATOM 0 HB VAL A 21 9.936 -8.031 2.813 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.031 -8.503 4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.471 -9.725 3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.625 -8.439 4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.593 -6.147 4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.185 -6.082 3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.716 -5.687 2.575 1.00 0.00 H new ATOM 306 N MET A 22 10.645 -9.984 0.715 1.00 0.00 N ATOM 307 CA MET A 22 10.520 -11.389 0.353 1.00 0.00 C ATOM 308 C MET A 22 11.488 -11.742 -0.770 1.00 0.00 C ATOM 309 O MET A 22 12.185 -12.755 -0.707 1.00 0.00 O ATOM 310 CB MET A 22 9.086 -11.690 -0.090 1.00 0.00 C ATOM 311 CG MET A 22 8.142 -11.583 1.110 1.00 0.00 C ATOM 312 SD MET A 22 6.452 -11.307 0.525 1.00 0.00 S ATOM 313 CE MET A 22 5.950 -13.044 0.451 1.00 0.00 C ATOM 0 H MET A 22 9.839 -9.409 0.469 1.00 0.00 H new ATOM 0 HA MET A 22 10.763 -11.992 1.228 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.781 -10.990 -0.868 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.030 -12.690 -0.521 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.188 -12.495 1.705 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.452 -10.764 1.758 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.918 -13.110 0.107 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.599 -13.581 -0.241 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.031 -13.489 1.443 1.00 0.00 H new ATOM 323 N ASN A 23 11.525 -10.899 -1.794 1.00 0.00 N ATOM 324 CA ASN A 23 12.412 -11.127 -2.930 1.00 0.00 C ATOM 325 C ASN A 23 13.783 -11.602 -2.452 1.00 0.00 C ATOM 326 O ASN A 23 14.242 -12.675 -2.839 1.00 0.00 O ATOM 327 CB ASN A 23 12.565 -9.832 -3.732 1.00 0.00 C ATOM 328 CG ASN A 23 11.380 -9.654 -4.676 1.00 0.00 C ATOM 329 OD1 ASN A 23 11.560 -9.574 -5.892 1.00 0.00 O ATOM 330 ND2 ASN A 23 10.171 -9.589 -4.187 1.00 0.00 N ATOM 0 H ASN A 23 10.955 -10.056 -1.863 1.00 0.00 H new ATOM 0 HA ASN A 23 11.977 -11.899 -3.564 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.630 -8.981 -3.054 1.00 0.00 H new ATOM 0 HB3 ASN A 23 13.493 -9.857 -4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.374 -9.472 -4.812 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.024 -9.655 -3.180 1.00 0.00 H new HETATM 337 N NH2 A 24 14.467 -10.857 -1.626 1.00 0.00 N TER 340 NH2 A 24