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 Single : A 1 GLY N :NH3+ -132:sc= 0.00819 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0221 (180deg=-0.337) USER MOD Single : A 16 HIS : no HE2:sc= -2.63! C(o=-2.6!,f=-5!) USER MOD Single : A 19 SER OG : rot -94:sc= 1.04 USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= -2.01 (180deg=-4.23!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -4.45! C(o=-6.7!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.763 -15.926 6.079 1.00 0.00 N ATOM 2 CA GLY A 1 -3.889 -15.402 6.904 1.00 0.00 C ATOM 3 C GLY A 1 -4.341 -14.055 6.352 1.00 0.00 C ATOM 4 O GLY A 1 -4.454 -13.877 5.139 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.946 -16.920 5.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.679 -15.363 5.209 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.877 -15.862 6.620 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.720 -16.108 6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.574 -15.294 7.942 1.00 0.00 H new ATOM 10 N VAL A 2 -4.598 -13.110 7.250 1.00 0.00 N ATOM 11 CA VAL A 2 -5.038 -11.783 6.846 1.00 0.00 C ATOM 12 C VAL A 2 -3.894 -11.018 6.183 1.00 0.00 C ATOM 13 O VAL A 2 -4.118 -10.189 5.303 1.00 0.00 O ATOM 14 CB VAL A 2 -5.534 -11.014 8.074 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.997 -11.368 8.350 1.00 0.00 C ATOM 16 CG2 VAL A 2 -4.682 -11.392 9.289 1.00 0.00 C ATOM 0 H VAL A 2 -4.509 -13.239 8.258 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.850 -11.885 6.126 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.451 -9.943 7.886 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.346 -10.819 9.225 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.605 -11.099 7.486 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.083 -12.439 8.536 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.034 -10.846 10.164 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.765 -12.463 9.473 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.640 -11.137 9.096 1.00 0.00 H new ATOM 26 N VAL A 3 -2.670 -11.303 6.615 1.00 0.00 N ATOM 27 CA VAL A 3 -1.500 -10.634 6.058 1.00 0.00 C ATOM 28 C VAL A 3 -1.410 -10.874 4.553 1.00 0.00 C ATOM 29 O VAL A 3 -0.997 -9.993 3.799 1.00 0.00 O ATOM 30 CB VAL A 3 -0.230 -11.149 6.736 1.00 0.00 C ATOM 31 CG1 VAL A 3 0.994 -10.495 6.092 1.00 0.00 C ATOM 32 CG2 VAL A 3 -0.270 -10.795 8.225 1.00 0.00 C ATOM 0 H VAL A 3 -2.463 -11.987 7.343 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.598 -9.563 6.238 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.168 -12.231 6.618 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.899 -10.862 6.575 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.023 -10.743 5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.933 -9.413 6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.635 -11.161 8.710 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.331 -9.713 8.340 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.142 -11.259 8.686 1.00 0.00 H new ATOM 42 N ASP A 4 -1.800 -12.069 4.125 1.00 0.00 N ATOM 43 CA ASP A 4 -1.759 -12.412 2.708 1.00 0.00 C ATOM 44 C ASP A 4 -2.761 -11.571 1.924 1.00 0.00 C ATOM 45 O ASP A 4 -2.429 -11.001 0.885 1.00 0.00 O ATOM 46 CB ASP A 4 -2.075 -13.896 2.519 1.00 0.00 C ATOM 47 CG ASP A 4 -1.705 -14.332 1.105 1.00 0.00 C ATOM 48 OD1 ASP A 4 -2.285 -13.801 0.173 1.00 0.00 O ATOM 49 OD2 ASP A 4 -0.848 -15.190 0.976 1.00 0.00 O ATOM 0 H ASP A 4 -2.146 -12.812 4.733 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.757 -12.205 2.333 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.523 -14.490 3.248 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.135 -14.076 2.698 1.00 0.00 H new ATOM 54 N ILE A 5 -3.989 -11.501 2.429 1.00 0.00 N ATOM 55 CA ILE A 5 -5.033 -10.729 1.769 1.00 0.00 C ATOM 56 C ILE A 5 -4.648 -9.255 1.701 1.00 0.00 C ATOM 57 O ILE A 5 -4.879 -8.587 0.694 1.00 0.00 O ATOM 58 CB ILE A 5 -6.353 -10.880 2.528 1.00 0.00 C ATOM 59 CG1 ILE A 5 -6.799 -12.344 2.485 1.00 0.00 C ATOM 60 CG2 ILE A 5 -7.424 -10.003 1.876 1.00 0.00 C ATOM 61 CD1 ILE A 5 -7.890 -12.576 3.532 1.00 0.00 C ATOM 0 H ILE A 5 -4.283 -11.967 3.288 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.153 -11.108 0.754 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.213 -10.570 3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.174 -12.592 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.950 -13.000 2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.363 -10.112 2.418 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.107 -8.960 1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.565 -10.311 0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.208 -13.618 3.502 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.499 -12.345 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.742 -11.931 3.319 1.00 0.00 H new ATOM 73 N LEU A 6 -4.059 -8.752 2.782 1.00 0.00 N ATOM 74 CA LEU A 6 -3.645 -7.355 2.835 1.00 0.00 C ATOM 75 C LEU A 6 -2.509 -7.095 1.851 1.00 0.00 C ATOM 76 O LEU A 6 -2.314 -5.968 1.396 1.00 0.00 O ATOM 77 CB LEU A 6 -3.190 -6.999 4.255 1.00 0.00 C ATOM 78 CG LEU A 6 -2.686 -5.545 4.295 1.00 0.00 C ATOM 79 CD1 LEU A 6 -3.184 -4.860 5.572 1.00 0.00 C ATOM 80 CD2 LEU A 6 -1.153 -5.527 4.279 1.00 0.00 C ATOM 0 H LEU A 6 -3.859 -9.287 3.627 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.496 -6.731 2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.017 -7.126 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.398 -7.677 4.573 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.066 -5.013 3.423 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.825 -3.831 5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.274 -4.865 5.586 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.808 -5.396 6.443 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.801 -4.496 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.774 -6.064 5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.793 -6.008 3.370 1.00 0.00 H new ATOM 92 N LYS A 7 -1.761 -8.144 1.525 1.00 0.00 N ATOM 93 CA LYS A 7 -0.652 -8.022 0.599 1.00 0.00 C ATOM 94 C LYS A 7 -1.115 -7.410 -0.720 1.00 0.00 C ATOM 95 O LYS A 7 -0.547 -6.425 -1.191 1.00 0.00 O ATOM 96 CB LYS A 7 -0.056 -9.411 0.352 1.00 0.00 C ATOM 97 CG LYS A 7 1.447 -9.294 0.087 1.00 0.00 C ATOM 98 CD LYS A 7 2.158 -8.880 1.384 1.00 0.00 C ATOM 99 CE LYS A 7 3.363 -9.791 1.633 1.00 0.00 C ATOM 100 NZ LYS A 7 4.231 -9.190 2.685 1.00 0.00 N ATOM 0 H LYS A 7 -1.906 -9.085 1.890 1.00 0.00 H new ATOM 0 HA LYS A 7 0.104 -7.365 1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.233 -10.051 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.549 -9.881 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.841 -10.246 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.634 -8.558 -0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.484 -7.842 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.466 -8.941 2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.027 -10.780 1.945 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.929 -9.923 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.050 -9.808 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.562 -8.256 2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.688 -9.086 3.566 1.00 0.00 H new ATOM 114 N GLY A 8 -2.150 -8.000 -1.311 1.00 0.00 N ATOM 115 CA GLY A 8 -2.678 -7.501 -2.575 1.00 0.00 C ATOM 116 C GLY A 8 -3.218 -6.086 -2.418 1.00 0.00 C ATOM 117 O GLY A 8 -3.262 -5.315 -3.376 1.00 0.00 O ATOM 0 H GLY A 8 -2.635 -8.816 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.893 -7.513 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.471 -8.160 -2.928 1.00 0.00 H new ATOM 121 N ALA A 9 -3.622 -5.757 -1.201 1.00 0.00 N ATOM 122 CA ALA A 9 -4.156 -4.431 -0.914 1.00 0.00 C ATOM 123 C ALA A 9 -3.026 -3.415 -0.794 1.00 0.00 C ATOM 124 O ALA A 9 -3.149 -2.277 -1.247 1.00 0.00 O ATOM 125 CB ALA A 9 -4.962 -4.460 0.387 1.00 0.00 C ATOM 0 H ALA A 9 -3.591 -6.385 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.809 -4.137 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.357 -3.465 0.593 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.788 -5.165 0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.316 -4.771 1.208 1.00 0.00 H new ATOM 131 N ALA A 10 -1.923 -3.836 -0.181 1.00 0.00 N ATOM 132 CA ALA A 10 -0.774 -2.956 -0.007 1.00 0.00 C ATOM 133 C ALA A 10 -0.260 -2.474 -1.359 1.00 0.00 C ATOM 134 O ALA A 10 0.214 -1.346 -1.487 1.00 0.00 O ATOM 135 CB ALA A 10 0.342 -3.696 0.731 1.00 0.00 C ATOM 0 H ALA A 10 -1.802 -4.774 0.201 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.086 -2.092 0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.197 -3.032 0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.018 -4.015 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.643 -4.570 0.153 1.00 0.00 H new ATOM 141 N LYS A 11 -0.358 -3.337 -2.364 1.00 0.00 N ATOM 142 CA LYS A 11 0.099 -2.989 -3.703 1.00 0.00 C ATOM 143 C LYS A 11 -0.616 -1.736 -4.200 1.00 0.00 C ATOM 144 O LYS A 11 -0.010 -0.874 -4.835 1.00 0.00 O ATOM 145 CB LYS A 11 -0.163 -4.153 -4.659 1.00 0.00 C ATOM 146 CG LYS A 11 0.712 -4.023 -5.920 1.00 0.00 C ATOM 147 CD LYS A 11 -0.060 -3.282 -7.017 1.00 0.00 C ATOM 148 CE LYS A 11 0.787 -3.231 -8.289 1.00 0.00 C ATOM 149 NZ LYS A 11 0.874 -4.595 -8.883 1.00 0.00 N ATOM 0 H LYS A 11 -0.747 -4.276 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 11 1.170 -2.788 -3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.049 -5.098 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.216 -4.171 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.630 -3.485 -5.682 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.005 -5.012 -6.274 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.005 -3.787 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.302 -2.272 -6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.345 -2.538 -9.005 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.785 -2.858 -8.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.174 -4.523 -9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.567 -5.161 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.058 -5.054 -8.835 1.00 0.00 H new ATOM 163 N ASP A 12 -1.909 -1.642 -3.903 1.00 0.00 N ATOM 164 CA ASP A 12 -2.697 -0.488 -4.323 1.00 0.00 C ATOM 165 C ASP A 12 -2.269 0.758 -3.555 1.00 0.00 C ATOM 166 O ASP A 12 -2.214 1.854 -4.112 1.00 0.00 O ATOM 167 CB ASP A 12 -4.183 -0.756 -4.081 1.00 0.00 C ATOM 168 CG ASP A 12 -5.025 0.276 -4.825 1.00 0.00 C ATOM 169 OD1 ASP A 12 -6.074 0.634 -4.316 1.00 0.00 O ATOM 170 OD2 ASP A 12 -4.608 0.692 -5.893 1.00 0.00 O ATOM 0 H ASP A 12 -2.430 -2.345 -3.378 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.528 -0.321 -5.387 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.440 -1.760 -4.419 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.400 -0.714 -3.014 1.00 0.00 H new ATOM 175 N ILE A 13 -1.968 0.582 -2.272 1.00 0.00 N ATOM 176 CA ILE A 13 -1.547 1.700 -1.435 1.00 0.00 C ATOM 177 C ILE A 13 -0.184 2.219 -1.883 1.00 0.00 C ATOM 178 O ILE A 13 0.066 3.424 -1.874 1.00 0.00 O ATOM 179 CB ILE A 13 -1.479 1.257 0.030 1.00 0.00 C ATOM 180 CG1 ILE A 13 -2.898 1.030 0.558 1.00 0.00 C ATOM 181 CG2 ILE A 13 -0.793 2.340 0.867 1.00 0.00 C ATOM 182 CD1 ILE A 13 -2.834 0.293 1.897 1.00 0.00 C ATOM 0 H ILE A 13 -2.007 -0.317 -1.792 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.276 2.504 -1.535 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.908 0.331 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.409 1.985 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.476 0.450 -0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.747 2.021 1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.218 2.504 0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.361 3.268 0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.845 0.132 2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.340 -0.669 1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.272 0.890 2.615 1.00 0.00 H new ATOM 194 N ALA A 14 0.695 1.302 -2.274 1.00 0.00 N ATOM 195 CA ALA A 14 2.030 1.679 -2.724 1.00 0.00 C ATOM 196 C ALA A 14 1.952 2.816 -3.739 1.00 0.00 C ATOM 197 O ALA A 14 2.894 3.594 -3.886 1.00 0.00 O ATOM 198 CB ALA A 14 2.728 0.474 -3.358 1.00 0.00 C ATOM 0 H ALA A 14 0.509 0.299 -2.289 1.00 0.00 H new ATOM 0 HA ALA A 14 2.602 2.016 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.724 0.764 -3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.810 -0.327 -2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.147 0.125 -4.212 1.00 0.00 H new ATOM 204 N GLY A 15 0.823 2.905 -4.434 1.00 0.00 N ATOM 205 CA GLY A 15 0.633 3.950 -5.432 1.00 0.00 C ATOM 206 C GLY A 15 0.305 5.283 -4.770 1.00 0.00 C ATOM 207 O GLY A 15 1.067 6.243 -4.872 1.00 0.00 O ATOM 0 H GLY A 15 0.031 2.271 -4.326 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.536 4.051 -6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.173 3.668 -6.110 1.00 0.00 H new ATOM 211 N HIS A 16 -0.838 5.336 -4.092 1.00 0.00 N ATOM 212 CA HIS A 16 -1.260 6.557 -3.417 1.00 0.00 C ATOM 213 C HIS A 16 -0.199 7.002 -2.412 1.00 0.00 C ATOM 214 O HIS A 16 -0.015 8.196 -2.175 1.00 0.00 O ATOM 215 CB HIS A 16 -2.607 6.319 -2.711 1.00 0.00 C ATOM 216 CG HIS A 16 -2.438 6.371 -1.213 1.00 0.00 C ATOM 217 ND1 HIS A 16 -2.013 7.514 -0.555 1.00 0.00 N ATOM 218 CD2 HIS A 16 -2.636 5.428 -0.236 1.00 0.00 C ATOM 219 CE1 HIS A 16 -1.969 7.234 0.760 1.00 0.00 C ATOM 220 NE2 HIS A 16 -2.340 5.975 1.009 1.00 0.00 N ATOM 0 H HIS A 16 -1.484 4.553 -3.996 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.383 7.349 -4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.328 7.073 -3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.011 5.350 -3.003 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -1.776 8.406 -0.989 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.971 4.415 -0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.671 7.940 1.521 1.00 0.00 H new ATOM 228 N LEU A 17 0.491 6.033 -1.824 1.00 0.00 N ATOM 229 CA LEU A 17 1.529 6.332 -0.844 1.00 0.00 C ATOM 230 C LEU A 17 2.654 7.149 -1.473 1.00 0.00 C ATOM 231 O LEU A 17 3.066 8.174 -0.933 1.00 0.00 O ATOM 232 CB LEU A 17 2.096 5.037 -0.273 1.00 0.00 C ATOM 233 CG LEU A 17 2.861 5.331 1.027 1.00 0.00 C ATOM 234 CD1 LEU A 17 1.895 5.310 2.215 1.00 0.00 C ATOM 235 CD2 LEU A 17 3.941 4.264 1.237 1.00 0.00 C ATOM 0 H LEU A 17 0.353 5.039 -2.007 1.00 0.00 H new ATOM 0 HA LEU A 17 1.080 6.918 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.289 4.331 -0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.761 4.569 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 17 3.324 6.315 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.443 5.519 3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.125 6.068 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.428 4.328 2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.484 4.472 2.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.474 3.282 1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.635 4.278 0.396 1.00 0.00 H new ATOM 247 N ALA A 18 3.153 6.684 -2.613 1.00 0.00 N ATOM 248 CA ALA A 18 4.237 7.376 -3.302 1.00 0.00 C ATOM 249 C ALA A 18 3.784 8.745 -3.799 1.00 0.00 C ATOM 250 O ALA A 18 4.605 9.582 -4.176 1.00 0.00 O ATOM 251 CB ALA A 18 4.720 6.537 -4.486 1.00 0.00 C ATOM 0 H ALA A 18 2.827 5.836 -3.077 1.00 0.00 H new ATOM 0 HA ALA A 18 5.054 7.517 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.529 7.059 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.080 5.573 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.895 6.380 -5.181 1.00 0.00 H new ATOM 257 N SER A 19 2.474 8.967 -3.806 1.00 0.00 N ATOM 258 CA SER A 19 1.924 10.234 -4.268 1.00 0.00 C ATOM 259 C SER A 19 2.426 11.397 -3.414 1.00 0.00 C ATOM 260 O SER A 19 2.576 12.515 -3.905 1.00 0.00 O ATOM 261 CB SER A 19 0.397 10.180 -4.216 1.00 0.00 C ATOM 262 OG SER A 19 -0.053 10.734 -2.987 1.00 0.00 O ATOM 0 H SER A 19 1.777 8.289 -3.498 1.00 0.00 H new ATOM 0 HA SER A 19 2.254 10.396 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.026 10.734 -5.054 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.055 9.149 -4.310 1.00 0.00 H new ATOM 0 HG SER A 19 -0.177 10.017 -2.331 1.00 0.00 H new ATOM 268 N LYS A 20 2.678 11.130 -2.134 1.00 0.00 N ATOM 269 CA LYS A 20 3.157 12.174 -1.229 1.00 0.00 C ATOM 270 C LYS A 20 4.678 12.142 -1.115 1.00 0.00 C ATOM 271 O LYS A 20 5.298 13.120 -0.696 1.00 0.00 O ATOM 272 CB LYS A 20 2.529 11.995 0.156 1.00 0.00 C ATOM 273 CG LYS A 20 3.092 10.729 0.810 1.00 0.00 C ATOM 274 CD LYS A 20 4.022 11.109 1.969 1.00 0.00 C ATOM 275 CE LYS A 20 4.552 9.839 2.644 1.00 0.00 C ATOM 276 NZ LYS A 20 5.772 9.369 1.928 1.00 0.00 N ATOM 0 H LYS A 20 2.561 10.213 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 20 2.863 13.141 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.741 12.864 0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.445 11.922 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.277 10.105 1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.638 10.140 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.853 11.710 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.484 11.720 2.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.786 10.040 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.788 9.062 2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.605 8.416 1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.990 10.021 1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.574 9.341 2.590 1.00 0.00 H new ATOM 290 N VAL A 21 5.275 11.013 -1.487 1.00 0.00 N ATOM 291 CA VAL A 21 6.724 10.871 -1.418 1.00 0.00 C ATOM 292 C VAL A 21 7.408 11.895 -2.312 1.00 0.00 C ATOM 293 O VAL A 21 8.578 12.219 -2.111 1.00 0.00 O ATOM 294 CB VAL A 21 7.136 9.457 -1.836 1.00 0.00 C ATOM 295 CG1 VAL A 21 8.660 9.383 -1.964 1.00 0.00 C ATOM 296 CG2 VAL A 21 6.668 8.456 -0.776 1.00 0.00 C ATOM 0 H VAL A 21 4.782 10.191 -1.836 1.00 0.00 H new ATOM 0 HA VAL A 21 7.036 11.045 -0.388 1.00 0.00 H new ATOM 0 HB VAL A 21 6.678 9.216 -2.795 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.952 8.376 -2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.997 10.096 -2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.118 9.625 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.961 7.449 -1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.126 8.700 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.583 8.506 -0.682 1.00 0.00 H new ATOM 306 N MET A 22 6.674 12.410 -3.292 1.00 0.00 N ATOM 307 CA MET A 22 7.237 13.408 -4.194 1.00 0.00 C ATOM 308 C MET A 22 8.062 14.404 -3.394 1.00 0.00 C ATOM 309 O MET A 22 9.052 14.938 -3.887 1.00 0.00 O ATOM 310 CB MET A 22 6.117 14.138 -4.939 1.00 0.00 C ATOM 311 CG MET A 22 5.288 13.127 -5.732 1.00 0.00 C ATOM 312 SD MET A 22 4.338 13.995 -7.006 1.00 0.00 S ATOM 313 CE MET A 22 5.576 13.896 -8.322 1.00 0.00 C ATOM 0 H MET A 22 5.704 12.159 -3.481 1.00 0.00 H new ATOM 0 HA MET A 22 7.876 12.911 -4.924 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.481 14.670 -4.231 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.540 14.885 -5.611 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.941 12.386 -6.192 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.615 12.589 -5.065 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.192 14.380 -9.220 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.489 14.398 -8.001 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.794 12.850 -8.538 1.00 0.00 H new ATOM 323 N ASN A 23 7.625 14.620 -2.149 1.00 0.00 N ATOM 324 CA ASN A 23 8.277 15.531 -1.204 1.00 0.00 C ATOM 325 C ASN A 23 7.227 16.364 -0.479 1.00 0.00 C ATOM 326 O ASN A 23 7.232 17.592 -0.567 1.00 0.00 O ATOM 327 CB ASN A 23 9.268 16.456 -1.910 1.00 0.00 C ATOM 328 CG ASN A 23 10.555 15.701 -2.214 1.00 0.00 C ATOM 329 OD1 ASN A 23 10.684 14.473 -1.796 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 11.465 16.241 -2.844 1.00 0.00 N flip ATOM 0 H ASN A 23 6.799 14.161 -1.765 1.00 0.00 H new ATOM 0 HA ASN A 23 8.830 14.927 -0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.831 16.834 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.483 17.321 -1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.360 17.202 -3.169 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.324 15.727 -3.041 1.00 0.00 H new HETATM 337 N NH2 A 24 6.319 15.759 0.236 1.00 0.00 N TER 340 NH2 A 24