USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=7 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 19 SER OG : rot 180:sc= -0.788 USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= -1.27 F(o=-4.9!,f=-2.1) USER MOD Set 2.1: A 16 HIS : no HE2:sc= -3.9! C(o=-6.4!,f=-14!) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -145:sc= -2.47! (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.121 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0335) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -1.45 (180deg=-2.04) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.639 7.161 -1.179 1.00 0.00 N ATOM 2 CA GLY A 1 -15.262 8.603 -1.146 1.00 0.00 C ATOM 3 C GLY A 1 -13.861 8.777 -1.721 1.00 0.00 C ATOM 4 O GLY A 1 -13.132 7.802 -1.910 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.358 7.007 -1.914 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.798 6.587 -1.392 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.024 6.882 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.978 9.190 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.295 8.975 -0.122 1.00 0.00 H new ATOM 10 N VAL A 2 -13.490 10.022 -1.997 1.00 0.00 N ATOM 11 CA VAL A 2 -12.173 10.312 -2.552 1.00 0.00 C ATOM 12 C VAL A 2 -11.082 9.655 -1.712 1.00 0.00 C ATOM 13 O VAL A 2 -10.118 9.109 -2.249 1.00 0.00 O ATOM 14 CB VAL A 2 -11.946 11.824 -2.594 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.582 12.119 -3.221 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.044 12.480 -3.434 1.00 0.00 C ATOM 0 H VAL A 2 -14.078 10.842 -1.847 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.129 9.910 -3.564 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.974 12.224 -1.580 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.421 13.197 -3.251 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.799 11.651 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.554 11.720 -4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.884 13.558 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.015 12.080 -4.447 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.017 12.271 -2.989 1.00 0.00 H new ATOM 26 N VAL A 3 -11.241 9.712 -0.394 1.00 0.00 N ATOM 27 CA VAL A 3 -10.262 9.119 0.510 1.00 0.00 C ATOM 28 C VAL A 3 -10.036 7.650 0.166 1.00 0.00 C ATOM 29 O VAL A 3 -8.904 7.167 0.176 1.00 0.00 O ATOM 30 CB VAL A 3 -10.746 9.237 1.955 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.062 8.476 2.118 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.695 8.642 2.894 1.00 0.00 C ATOM 0 H VAL A 3 -12.032 10.159 0.069 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.320 9.656 0.398 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.902 10.288 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.406 8.561 3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.812 8.898 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.908 7.425 1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.039 8.726 3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.540 7.592 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.756 9.184 2.780 1.00 0.00 H new ATOM 42 N ASP A 4 -11.120 6.947 -0.137 1.00 0.00 N ATOM 43 CA ASP A 4 -11.031 5.533 -0.481 1.00 0.00 C ATOM 44 C ASP A 4 -9.926 5.299 -1.504 1.00 0.00 C ATOM 45 O ASP A 4 -9.311 4.232 -1.537 1.00 0.00 O ATOM 46 CB ASP A 4 -12.366 5.049 -1.050 1.00 0.00 C ATOM 47 CG ASP A 4 -12.345 3.532 -1.205 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.234 2.889 -0.670 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.441 3.035 -1.856 1.00 0.00 O ATOM 0 H ASP A 4 -12.065 7.329 -0.152 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.797 4.973 0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.181 5.344 -0.390 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.552 5.519 -2.016 1.00 0.00 H new ATOM 54 N ILE A 5 -9.685 6.297 -2.345 1.00 0.00 N ATOM 55 CA ILE A 5 -8.663 6.190 -3.373 1.00 0.00 C ATOM 56 C ILE A 5 -7.272 6.421 -2.797 1.00 0.00 C ATOM 57 O ILE A 5 -6.374 5.593 -2.958 1.00 0.00 O ATOM 58 CB ILE A 5 -8.932 7.208 -4.481 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.332 6.978 -5.055 1.00 0.00 C ATOM 60 CG2 ILE A 5 -7.893 7.043 -5.592 1.00 0.00 C ATOM 61 CD1 ILE A 5 -10.716 8.156 -5.951 1.00 0.00 C ATOM 0 H ILE A 5 -10.183 7.187 -2.334 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.702 5.180 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.867 8.216 -4.071 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.354 6.050 -5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.055 6.872 -4.246 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.086 7.769 -6.381 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.895 7.206 -5.184 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.956 6.035 -6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.713 7.992 -6.360 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.710 9.075 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.999 8.241 -6.767 1.00 0.00 H new ATOM 73 N LEU A 6 -7.098 7.557 -2.143 1.00 0.00 N ATOM 74 CA LEU A 6 -5.814 7.912 -1.560 1.00 0.00 C ATOM 75 C LEU A 6 -5.409 6.933 -0.457 1.00 0.00 C ATOM 76 O LEU A 6 -4.221 6.698 -0.237 1.00 0.00 O ATOM 77 CB LEU A 6 -5.880 9.348 -1.017 1.00 0.00 C ATOM 78 CG LEU A 6 -6.317 9.355 0.459 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.128 9.007 1.374 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.848 10.749 0.824 1.00 0.00 C ATOM 0 H LEU A 6 -7.832 8.251 -2.002 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.052 7.854 -2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.904 9.823 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.581 9.934 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.099 8.609 0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.454 9.016 2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.752 8.016 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.335 9.742 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.159 10.758 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.062 11.489 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.701 10.991 0.190 1.00 0.00 H new ATOM 92 N LYS A 7 -6.393 6.359 0.231 1.00 0.00 N ATOM 93 CA LYS A 7 -6.093 5.405 1.302 1.00 0.00 C ATOM 94 C LYS A 7 -5.753 4.040 0.703 1.00 0.00 C ATOM 95 O LYS A 7 -4.979 3.275 1.278 1.00 0.00 O ATOM 96 CB LYS A 7 -7.268 5.309 2.315 1.00 0.00 C ATOM 97 CG LYS A 7 -7.644 3.845 2.594 1.00 0.00 C ATOM 98 CD LYS A 7 -8.410 3.265 1.394 1.00 0.00 C ATOM 99 CE LYS A 7 -9.852 2.943 1.799 1.00 0.00 C ATOM 100 NZ LYS A 7 -9.862 1.753 2.695 1.00 0.00 N ATOM 0 H LYS A 7 -7.386 6.531 0.073 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.225 5.762 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.988 5.799 3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.134 5.841 1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.744 3.258 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.257 3.783 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.406 3.979 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.914 2.363 1.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.298 3.798 2.307 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.455 2.749 0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.835 1.400 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.263 1.007 2.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.495 2.020 3.631 1.00 0.00 H new ATOM 114 N GLY A 8 -6.330 3.745 -0.457 1.00 0.00 N ATOM 115 CA GLY A 8 -6.076 2.472 -1.125 1.00 0.00 C ATOM 116 C GLY A 8 -4.606 2.343 -1.509 1.00 0.00 C ATOM 117 O GLY A 8 -4.034 1.254 -1.458 1.00 0.00 O ATOM 0 H GLY A 8 -6.972 4.364 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.358 1.649 -0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.697 2.395 -2.017 1.00 0.00 H new ATOM 121 N ALA A 9 -3.999 3.462 -1.896 1.00 0.00 N ATOM 122 CA ALA A 9 -2.596 3.461 -2.288 1.00 0.00 C ATOM 123 C ALA A 9 -1.711 3.027 -1.123 1.00 0.00 C ATOM 124 O ALA A 9 -0.714 2.330 -1.314 1.00 0.00 O ATOM 125 CB ALA A 9 -2.182 4.859 -2.750 1.00 0.00 C ATOM 0 H ALA A 9 -4.454 4.374 -1.946 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.470 2.754 -3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.132 4.850 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.793 5.156 -3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.326 5.569 -1.936 1.00 0.00 H new ATOM 131 N ALA A 10 -2.081 3.444 0.083 1.00 0.00 N ATOM 132 CA ALA A 10 -1.313 3.094 1.272 1.00 0.00 C ATOM 133 C ALA A 10 -1.170 1.579 1.397 1.00 0.00 C ATOM 134 O ALA A 10 -0.097 1.073 1.725 1.00 0.00 O ATOM 135 CB ALA A 10 -2.001 3.647 2.520 1.00 0.00 C ATOM 0 H ALA A 10 -2.903 4.021 0.263 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.320 3.533 1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.421 3.381 3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.072 4.732 2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.002 3.223 2.602 1.00 0.00 H new ATOM 141 N LYS A 11 -2.258 0.863 1.134 1.00 0.00 N ATOM 142 CA LYS A 11 -2.246 -0.588 1.219 1.00 0.00 C ATOM 143 C LYS A 11 -1.196 -1.170 0.279 1.00 0.00 C ATOM 144 O LYS A 11 -0.582 -2.195 0.573 1.00 0.00 O ATOM 145 CB LYS A 11 -3.632 -1.126 0.853 1.00 0.00 C ATOM 146 CG LYS A 11 -4.478 -1.281 2.119 1.00 0.00 C ATOM 147 CD LYS A 11 -5.931 -1.571 1.734 1.00 0.00 C ATOM 148 CE LYS A 11 -5.992 -2.828 0.862 1.00 0.00 C ATOM 149 NZ LYS A 11 -5.025 -3.839 1.374 1.00 0.00 N ATOM 0 H LYS A 11 -3.155 1.265 0.861 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.995 -0.884 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.124 -0.447 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.537 -2.087 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.086 -2.091 2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.424 -0.372 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.535 -1.709 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.351 -0.722 1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.001 -3.239 0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.758 -2.577 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.337 -4.791 1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.083 -3.652 0.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.979 -3.781 2.411 1.00 0.00 H new ATOM 163 N ASP A 12 -1.001 -0.506 -0.848 1.00 0.00 N ATOM 164 CA ASP A 12 -0.026 -0.958 -1.834 1.00 0.00 C ATOM 165 C ASP A 12 1.381 -0.940 -1.242 1.00 0.00 C ATOM 166 O ASP A 12 2.217 -1.777 -1.581 1.00 0.00 O ATOM 167 CB ASP A 12 -0.075 -0.055 -3.069 1.00 0.00 C ATOM 168 CG ASP A 12 0.588 -0.752 -4.253 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.631 -0.285 -4.680 1.00 0.00 O ATOM 170 OD2 ASP A 12 0.044 -1.741 -4.714 1.00 0.00 O ATOM 0 H ASP A 12 -1.501 0.345 -1.105 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.274 -1.980 -2.122 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.110 0.187 -3.312 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.432 0.887 -2.861 1.00 0.00 H new ATOM 175 N ILE A 13 1.634 0.021 -0.358 1.00 0.00 N ATOM 176 CA ILE A 13 2.942 0.139 0.273 1.00 0.00 C ATOM 177 C ILE A 13 3.266 -1.116 1.078 1.00 0.00 C ATOM 178 O ILE A 13 4.401 -1.592 1.075 1.00 0.00 O ATOM 179 CB ILE A 13 2.969 1.359 1.196 1.00 0.00 C ATOM 180 CG1 ILE A 13 2.422 2.576 0.447 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.406 1.636 1.637 1.00 0.00 C ATOM 182 CD1 ILE A 13 2.427 3.791 1.376 1.00 0.00 C ATOM 0 H ILE A 13 0.955 0.724 -0.065 1.00 0.00 H new ATOM 0 HA ILE A 13 3.691 0.258 -0.510 1.00 0.00 H new ATOM 0 HB ILE A 13 2.353 1.163 2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.030 2.777 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.409 2.376 0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.424 2.505 2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.796 0.769 2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.024 1.831 0.761 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.037 4.658 0.843 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.801 3.587 2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.447 3.994 1.704 1.00 0.00 H new ATOM 194 N ALA A 14 2.261 -1.646 1.768 1.00 0.00 N ATOM 195 CA ALA A 14 2.450 -2.846 2.575 1.00 0.00 C ATOM 196 C ALA A 14 2.943 -4.001 1.710 1.00 0.00 C ATOM 197 O ALA A 14 3.857 -4.730 2.094 1.00 0.00 O ATOM 198 CB ALA A 14 1.134 -3.236 3.249 1.00 0.00 C ATOM 0 H ALA A 14 1.314 -1.267 1.785 1.00 0.00 H new ATOM 0 HA ALA A 14 3.199 -2.633 3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.285 -4.133 3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.799 -2.422 3.891 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.379 -3.432 2.487 1.00 0.00 H new ATOM 204 N GLY A 15 2.332 -4.161 0.541 1.00 0.00 N ATOM 205 CA GLY A 15 2.718 -5.232 -0.371 1.00 0.00 C ATOM 206 C GLY A 15 4.166 -5.070 -0.818 1.00 0.00 C ATOM 207 O GLY A 15 4.823 -6.043 -1.188 1.00 0.00 O ATOM 0 H GLY A 15 1.573 -3.568 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.591 -6.197 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.062 -5.228 -1.241 1.00 0.00 H new ATOM 211 N HIS A 16 4.658 -3.836 -0.781 1.00 0.00 N ATOM 212 CA HIS A 16 6.030 -3.560 -1.184 1.00 0.00 C ATOM 213 C HIS A 16 7.008 -4.085 -0.139 1.00 0.00 C ATOM 214 O HIS A 16 7.938 -4.825 -0.461 1.00 0.00 O ATOM 215 CB HIS A 16 6.224 -2.056 -1.360 1.00 0.00 C ATOM 216 CG HIS A 16 7.299 -1.792 -2.383 1.00 0.00 C ATOM 217 ND1 HIS A 16 7.428 -2.552 -3.535 1.00 0.00 N ATOM 218 CD2 HIS A 16 8.297 -0.852 -2.441 1.00 0.00 C ATOM 219 CE1 HIS A 16 8.471 -2.062 -4.230 1.00 0.00 C ATOM 220 NE2 HIS A 16 9.036 -1.024 -3.608 1.00 0.00 N ATOM 0 H HIS A 16 4.131 -3.017 -0.478 1.00 0.00 H new ATOM 0 HA HIS A 16 6.224 -4.064 -2.131 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.288 -1.595 -1.676 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.497 -1.602 -0.407 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.839 -3.340 -3.807 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.481 -0.094 -1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.810 -2.460 -5.175 1.00 0.00 H new ATOM 228 N LEU A 17 6.789 -3.700 1.115 1.00 0.00 N ATOM 229 CA LEU A 17 7.659 -4.141 2.197 1.00 0.00 C ATOM 230 C LEU A 17 7.805 -5.658 2.176 1.00 0.00 C ATOM 231 O LEU A 17 8.877 -6.191 2.461 1.00 0.00 O ATOM 232 CB LEU A 17 7.092 -3.693 3.543 1.00 0.00 C ATOM 233 CG LEU A 17 8.136 -3.908 4.649 1.00 0.00 C ATOM 234 CD1 LEU A 17 9.090 -2.710 4.707 1.00 0.00 C ATOM 235 CD2 LEU A 17 7.427 -4.049 5.999 1.00 0.00 C ATOM 0 H LEU A 17 6.024 -3.090 1.404 1.00 0.00 H new ATOM 0 HA LEU A 17 8.642 -3.691 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.810 -2.641 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.187 -4.256 3.771 1.00 0.00 H new ATOM 0 HG LEU A 17 8.703 -4.813 4.432 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.827 -2.870 5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.599 -2.603 3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.523 -1.804 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.167 -4.202 6.784 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.858 -3.143 6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.750 -4.903 5.967 1.00 0.00 H new ATOM 247 N ALA A 18 6.724 -6.352 1.827 1.00 0.00 N ATOM 248 CA ALA A 18 6.755 -7.805 1.764 1.00 0.00 C ATOM 249 C ALA A 18 7.770 -8.263 0.722 1.00 0.00 C ATOM 250 O ALA A 18 8.439 -9.281 0.895 1.00 0.00 O ATOM 251 CB ALA A 18 5.369 -8.345 1.402 1.00 0.00 C ATOM 0 H ALA A 18 5.825 -5.934 1.586 1.00 0.00 H new ATOM 0 HA ALA A 18 7.046 -8.191 2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.403 -9.434 1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.649 -8.035 2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.067 -7.951 0.431 1.00 0.00 H new ATOM 257 N SER A 19 7.880 -7.498 -0.360 1.00 0.00 N ATOM 258 CA SER A 19 8.816 -7.828 -1.425 1.00 0.00 C ATOM 259 C SER A 19 10.250 -7.794 -0.902 1.00 0.00 C ATOM 260 O SER A 19 11.003 -8.752 -1.075 1.00 0.00 O ATOM 261 CB SER A 19 8.661 -6.839 -2.585 1.00 0.00 C ATOM 262 OG SER A 19 9.855 -6.081 -2.728 1.00 0.00 O ATOM 0 H SER A 19 7.335 -6.651 -0.520 1.00 0.00 H new ATOM 0 HA SER A 19 8.596 -8.834 -1.782 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.447 -7.377 -3.509 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.817 -6.175 -2.400 1.00 0.00 H new ATOM 0 HG SER A 19 9.755 -5.450 -3.471 1.00 0.00 H new ATOM 268 N LYS A 20 10.621 -6.689 -0.261 1.00 0.00 N ATOM 269 CA LYS A 20 11.963 -6.550 0.281 1.00 0.00 C ATOM 270 C LYS A 20 12.298 -7.734 1.182 1.00 0.00 C ATOM 271 O LYS A 20 13.382 -8.310 1.090 1.00 0.00 O ATOM 272 CB LYS A 20 12.063 -5.244 1.078 1.00 0.00 C ATOM 273 CG LYS A 20 11.042 -4.234 0.547 1.00 0.00 C ATOM 274 CD LYS A 20 11.526 -3.699 -0.796 1.00 0.00 C ATOM 275 CE LYS A 20 10.341 -3.146 -1.590 1.00 0.00 C ATOM 276 NZ LYS A 20 10.834 -2.556 -2.868 1.00 0.00 N ATOM 0 H LYS A 20 10.014 -5.884 -0.107 1.00 0.00 H new ATOM 0 HA LYS A 20 12.676 -6.527 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.881 -5.437 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.070 -4.834 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.067 -4.708 0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.918 -3.415 1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.268 -2.916 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.014 -4.494 -1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.624 -3.941 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.818 -2.389 -1.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.258 -1.725 -3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.827 -2.269 -2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.760 -3.262 -3.628 1.00 0.00 H new ATOM 290 N VAL A 21 11.358 -8.093 2.049 1.00 0.00 N ATOM 291 CA VAL A 21 11.563 -9.211 2.961 1.00 0.00 C ATOM 292 C VAL A 21 11.790 -10.501 2.179 1.00 0.00 C ATOM 293 O VAL A 21 12.668 -11.295 2.515 1.00 0.00 O ATOM 294 CB VAL A 21 10.346 -9.372 3.873 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.560 -10.565 4.805 1.00 0.00 C ATOM 296 CG2 VAL A 21 10.163 -8.102 4.706 1.00 0.00 C ATOM 0 H VAL A 21 10.454 -7.630 2.139 1.00 0.00 H new ATOM 0 HA VAL A 21 12.445 -9.005 3.568 1.00 0.00 H new ATOM 0 HB VAL A 21 9.457 -9.541 3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.692 -10.679 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.692 -11.470 4.213 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.449 -10.397 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.296 -8.215 5.357 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.053 -7.934 5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.010 -7.251 4.043 1.00 0.00 H new ATOM 306 N MET A 22 10.992 -10.702 1.136 1.00 0.00 N ATOM 307 CA MET A 22 11.112 -11.899 0.314 1.00 0.00 C ATOM 308 C MET A 22 12.428 -11.890 -0.456 1.00 0.00 C ATOM 309 O MET A 22 13.147 -12.889 -0.486 1.00 0.00 O ATOM 310 CB MET A 22 9.943 -11.976 -0.671 1.00 0.00 C ATOM 311 CG MET A 22 8.664 -12.343 0.083 1.00 0.00 C ATOM 312 SD MET A 22 7.251 -12.248 -1.045 1.00 0.00 S ATOM 313 CE MET A 22 6.010 -12.913 0.090 1.00 0.00 C ATOM 0 H MET A 22 10.260 -10.056 0.842 1.00 0.00 H new ATOM 0 HA MET A 22 11.093 -12.770 0.969 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.817 -11.019 -1.178 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.150 -12.720 -1.440 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.748 -13.349 0.495 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.518 -11.665 0.924 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.041 -12.945 -0.408 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.296 -13.921 0.392 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.944 -12.275 0.971 1.00 0.00 H new ATOM 323 N ASN A 23 12.736 -10.756 -1.076 1.00 0.00 N ATOM 324 CA ASN A 23 13.969 -10.624 -1.843 1.00 0.00 C ATOM 325 C ASN A 23 15.131 -11.295 -1.115 1.00 0.00 C ATOM 326 O ASN A 23 15.802 -12.162 -1.673 1.00 0.00 O ATOM 327 CB ASN A 23 14.282 -9.144 -2.060 1.00 0.00 C ATOM 328 CG ASN A 23 13.410 -8.581 -3.178 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.404 -7.806 -2.880 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 13.652 -8.857 -4.353 1.00 0.00 N flip ATOM 0 H ASN A 23 12.153 -9.919 -1.063 1.00 0.00 H new ATOM 0 HA ASN A 23 13.834 -11.115 -2.807 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.108 -8.589 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.335 -9.020 -2.313 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.439 -9.463 -4.583 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.065 -8.479 -5.097 1.00 0.00 H new HETATM 337 N NH2 A 24 15.409 -10.940 0.110 1.00 0.00 N TER 340 NH2 A 24