USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 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+ -177:sc= 0 (180deg=-0.00963) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.739 X(o=-0.74,f=-0.29) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.603 (180deg=-1.23) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -5.85! C(o=-5.8!,f=-5.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.610 -8.833 -13.687 1.00 0.00 N ATOM 2 CA GLY A 1 -10.945 -7.504 -13.562 1.00 0.00 C ATOM 3 C GLY A 1 -11.290 -6.887 -12.211 1.00 0.00 C ATOM 4 O GLY A 1 -10.411 -6.410 -11.493 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.334 -9.276 -14.586 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.318 -9.443 -12.897 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.642 -8.708 -13.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.865 -7.616 -13.657 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.270 -6.846 -14.368 1.00 0.00 H new ATOM 10 N VAL A 2 -12.575 -6.898 -11.871 1.00 0.00 N ATOM 11 CA VAL A 2 -13.024 -6.337 -10.603 1.00 0.00 C ATOM 12 C VAL A 2 -12.238 -6.936 -9.441 1.00 0.00 C ATOM 13 O VAL A 2 -11.968 -6.262 -8.447 1.00 0.00 O ATOM 14 CB VAL A 2 -14.516 -6.612 -10.408 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.046 -5.760 -9.253 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.271 -6.258 -11.691 1.00 0.00 C ATOM 0 H VAL A 2 -13.318 -7.286 -12.451 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.853 -5.261 -10.625 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.664 -7.667 -10.178 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.109 -5.956 -9.114 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.508 -6.011 -8.339 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.899 -4.705 -9.482 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.334 -6.454 -11.553 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.123 -5.203 -11.921 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.894 -6.865 -12.514 1.00 0.00 H new ATOM 26 N VAL A 3 -11.878 -8.209 -9.571 1.00 0.00 N ATOM 27 CA VAL A 3 -11.126 -8.891 -8.525 1.00 0.00 C ATOM 28 C VAL A 3 -9.766 -8.232 -8.324 1.00 0.00 C ATOM 29 O VAL A 3 -9.406 -7.858 -7.209 1.00 0.00 O ATOM 30 CB VAL A 3 -10.932 -10.362 -8.898 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.233 -11.094 -7.751 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.298 -11.005 -9.154 1.00 0.00 C ATOM 0 H VAL A 3 -12.093 -8.785 -10.385 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.690 -8.822 -7.595 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.320 -10.431 -9.798 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.096 -12.142 -8.018 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.261 -10.636 -7.566 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.843 -11.026 -6.851 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.163 -12.053 -9.420 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.908 -10.935 -8.253 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.798 -10.485 -9.971 1.00 0.00 H new ATOM 42 N ASP A 4 -9.013 -8.091 -9.409 1.00 0.00 N ATOM 43 CA ASP A 4 -7.693 -7.474 -9.336 1.00 0.00 C ATOM 44 C ASP A 4 -7.787 -6.086 -8.716 1.00 0.00 C ATOM 45 O ASP A 4 -7.028 -5.746 -7.810 1.00 0.00 O ATOM 46 CB ASP A 4 -7.087 -7.385 -10.745 1.00 0.00 C ATOM 47 CG ASP A 4 -7.419 -6.042 -11.392 1.00 0.00 C ATOM 48 OD1 ASP A 4 -6.874 -5.044 -10.950 1.00 0.00 O ATOM 49 OD2 ASP A 4 -8.211 -6.033 -12.320 1.00 0.00 O ATOM 0 H ASP A 4 -9.291 -8.393 -10.343 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.050 -8.088 -8.706 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.006 -7.510 -10.690 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.471 -8.197 -11.363 1.00 0.00 H new ATOM 54 N ILE A 5 -8.720 -5.289 -9.218 1.00 0.00 N ATOM 55 CA ILE A 5 -8.910 -3.934 -8.717 1.00 0.00 C ATOM 56 C ILE A 5 -9.069 -3.928 -7.199 1.00 0.00 C ATOM 57 O ILE A 5 -8.732 -2.948 -6.535 1.00 0.00 O ATOM 58 CB ILE A 5 -10.147 -3.320 -9.365 1.00 0.00 C ATOM 59 CG1 ILE A 5 -9.994 -3.370 -10.897 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.323 -1.879 -8.871 1.00 0.00 C ATOM 61 CD1 ILE A 5 -9.660 -1.988 -11.443 1.00 0.00 C ATOM 0 H ILE A 5 -9.356 -5.556 -9.970 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.028 -3.346 -8.971 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.037 -3.885 -9.088 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.208 -4.075 -11.167 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.917 -3.733 -11.349 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.207 -1.441 -9.334 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.443 -1.878 -7.788 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.444 -1.292 -9.139 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.555 -2.041 -12.527 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.461 -1.293 -11.189 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.725 -1.640 -11.004 1.00 0.00 H new ATOM 73 N LEU A 6 -9.586 -5.025 -6.653 1.00 0.00 N ATOM 74 CA LEU A 6 -9.786 -5.129 -5.214 1.00 0.00 C ATOM 75 C LEU A 6 -8.455 -5.001 -4.474 1.00 0.00 C ATOM 76 O LEU A 6 -8.408 -4.533 -3.337 1.00 0.00 O ATOM 77 CB LEU A 6 -10.479 -6.465 -4.884 1.00 0.00 C ATOM 78 CG LEU A 6 -9.456 -7.523 -4.430 1.00 0.00 C ATOM 79 CD1 LEU A 6 -9.034 -7.271 -2.972 1.00 0.00 C ATOM 80 CD2 LEU A 6 -10.088 -8.916 -4.543 1.00 0.00 C ATOM 0 H LEU A 6 -9.872 -5.849 -7.182 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.427 -4.312 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.219 -6.310 -4.099 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.016 -6.826 -5.761 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.574 -7.460 -5.067 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.311 -8.027 -2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.582 -6.283 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.910 -7.324 -2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.368 -9.669 -4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.973 -8.967 -3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.373 -9.103 -5.578 1.00 0.00 H new ATOM 92 N LYS A 7 -7.375 -5.422 -5.127 1.00 0.00 N ATOM 93 CA LYS A 7 -6.051 -5.352 -4.521 1.00 0.00 C ATOM 94 C LYS A 7 -5.681 -3.909 -4.204 1.00 0.00 C ATOM 95 O LYS A 7 -5.173 -3.605 -3.124 1.00 0.00 O ATOM 96 CB LYS A 7 -5.026 -5.966 -5.478 1.00 0.00 C ATOM 97 CG LYS A 7 -4.596 -4.943 -6.536 1.00 0.00 C ATOM 98 CD LYS A 7 -4.015 -5.679 -7.742 1.00 0.00 C ATOM 99 CE LYS A 7 -3.580 -4.665 -8.802 1.00 0.00 C ATOM 100 NZ LYS A 7 -2.874 -5.374 -9.906 1.00 0.00 N ATOM 0 H LYS A 7 -7.391 -5.812 -6.069 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.056 -5.912 -3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.155 -6.306 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.454 -6.843 -5.964 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.449 -4.338 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.854 -4.261 -6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.164 -6.286 -7.434 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.758 -6.359 -8.158 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.449 -4.135 -9.192 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.924 -3.917 -8.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.578 -4.686 -10.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.036 -5.860 -9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.514 -6.072 -10.336 1.00 0.00 H new ATOM 114 N GLY A 8 -5.936 -3.031 -5.159 1.00 0.00 N ATOM 115 CA GLY A 8 -5.630 -1.615 -4.993 1.00 0.00 C ATOM 116 C GLY A 8 -6.084 -1.114 -3.625 1.00 0.00 C ATOM 117 O GLY A 8 -5.654 -0.054 -3.169 1.00 0.00 O ATOM 0 H GLY A 8 -6.354 -3.271 -6.058 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.558 -1.456 -5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.122 -1.039 -5.777 1.00 0.00 H new ATOM 121 N ALA A 9 -6.955 -1.880 -2.977 1.00 0.00 N ATOM 122 CA ALA A 9 -7.460 -1.500 -1.663 1.00 0.00 C ATOM 123 C ALA A 9 -6.338 -1.512 -0.629 1.00 0.00 C ATOM 124 O ALA A 9 -6.128 -0.530 0.083 1.00 0.00 O ATOM 125 CB ALA A 9 -8.564 -2.467 -1.230 1.00 0.00 C ATOM 0 H ALA A 9 -7.323 -2.761 -3.337 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.864 -0.490 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.937 -2.177 -0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.380 -2.434 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.163 -3.479 -1.182 1.00 0.00 H new ATOM 131 N ALA A 10 -5.622 -2.629 -0.552 1.00 0.00 N ATOM 132 CA ALA A 10 -4.525 -2.756 0.399 1.00 0.00 C ATOM 133 C ALA A 10 -3.418 -1.756 0.082 1.00 0.00 C ATOM 134 O ALA A 10 -2.772 -1.223 0.985 1.00 0.00 O ATOM 135 CB ALA A 10 -3.959 -4.177 0.356 1.00 0.00 C ATOM 0 H ALA A 10 -5.780 -3.453 -1.132 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.910 -2.547 1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.140 -4.264 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.743 -4.889 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.591 -4.392 -0.647 1.00 0.00 H new ATOM 141 N LYS A 11 -3.203 -1.507 -1.206 1.00 0.00 N ATOM 142 CA LYS A 11 -2.171 -0.570 -1.631 1.00 0.00 C ATOM 143 C LYS A 11 -2.419 0.812 -1.038 1.00 0.00 C ATOM 144 O LYS A 11 -1.480 1.521 -0.676 1.00 0.00 O ATOM 145 CB LYS A 11 -2.147 -0.476 -3.158 1.00 0.00 C ATOM 146 CG LYS A 11 -0.853 0.210 -3.607 1.00 0.00 C ATOM 147 CD LYS A 11 -0.870 0.405 -5.126 1.00 0.00 C ATOM 148 CE LYS A 11 -0.481 -0.901 -5.825 1.00 0.00 C ATOM 149 NZ LYS A 11 -0.302 -0.649 -7.283 1.00 0.00 N ATOM 0 H LYS A 11 -3.726 -1.938 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.208 -0.936 -1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.214 -1.472 -3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.011 0.086 -3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.750 1.174 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.008 -0.392 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.862 0.719 -5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.177 1.198 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.441 -1.295 -5.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.253 -1.654 -5.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.038 -1.535 -7.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.192 -0.292 -7.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.449 0.057 -7.424 1.00 0.00 H new ATOM 163 N ASP A 12 -3.689 1.191 -0.941 1.00 0.00 N ATOM 164 CA ASP A 12 -4.046 2.493 -0.390 1.00 0.00 C ATOM 165 C ASP A 12 -3.491 2.647 1.022 1.00 0.00 C ATOM 166 O ASP A 12 -2.876 3.663 1.349 1.00 0.00 O ATOM 167 CB ASP A 12 -5.568 2.651 -0.365 1.00 0.00 C ATOM 168 CG ASP A 12 -5.946 3.956 0.327 1.00 0.00 C ATOM 169 OD1 ASP A 12 -7.050 4.033 0.843 1.00 0.00 O ATOM 170 OD2 ASP A 12 -5.126 4.860 0.332 1.00 0.00 O ATOM 0 H ASP A 12 -4.482 0.621 -1.234 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.613 3.267 -1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.959 2.643 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.021 1.808 0.158 1.00 0.00 H new ATOM 175 N ILE A 13 -3.707 1.633 1.854 1.00 0.00 N ATOM 176 CA ILE A 13 -3.218 1.671 3.228 1.00 0.00 C ATOM 177 C ILE A 13 -1.721 1.377 3.271 1.00 0.00 C ATOM 178 O ILE A 13 -0.949 2.123 3.873 1.00 0.00 O ATOM 179 CB ILE A 13 -3.967 0.644 4.082 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.449 1.044 4.191 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.346 0.600 5.481 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.258 0.332 3.104 1.00 0.00 C ATOM 0 H ILE A 13 -4.212 0.783 1.605 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.394 2.670 3.628 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.892 -0.339 3.617 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.835 0.781 5.176 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.553 2.124 4.086 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -3.877 -0.130 6.092 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.297 0.315 5.405 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.422 1.584 5.944 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.307 0.618 3.185 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.879 0.617 2.123 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.165 -0.747 3.229 1.00 0.00 H new ATOM 194 N ALA A 14 -1.318 0.286 2.628 1.00 0.00 N ATOM 195 CA ALA A 14 0.090 -0.096 2.600 1.00 0.00 C ATOM 196 C ALA A 14 0.939 1.030 2.019 1.00 0.00 C ATOM 197 O ALA A 14 2.103 1.192 2.382 1.00 0.00 O ATOM 198 CB ALA A 14 0.271 -1.362 1.759 1.00 0.00 C ATOM 0 H ALA A 14 -1.940 -0.345 2.123 1.00 0.00 H new ATOM 0 HA ALA A 14 0.415 -0.290 3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.325 -1.641 1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.312 -2.174 2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.070 -1.174 0.741 1.00 0.00 H new ATOM 204 N GLY A 15 0.349 1.806 1.115 1.00 0.00 N ATOM 205 CA GLY A 15 1.063 2.914 0.491 1.00 0.00 C ATOM 206 C GLY A 15 1.733 3.790 1.544 1.00 0.00 C ATOM 207 O GLY A 15 2.870 4.226 1.370 1.00 0.00 O ATOM 0 H GLY A 15 -0.614 1.689 0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.814 2.527 -0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.369 3.513 -0.099 1.00 0.00 H new ATOM 211 N HIS A 16 1.019 4.045 2.637 1.00 0.00 N ATOM 212 CA HIS A 16 1.555 4.872 3.711 1.00 0.00 C ATOM 213 C HIS A 16 2.568 4.079 4.536 1.00 0.00 C ATOM 214 O HIS A 16 3.670 4.556 4.808 1.00 0.00 O ATOM 215 CB HIS A 16 0.408 5.371 4.602 1.00 0.00 C ATOM 216 CG HIS A 16 0.757 5.201 6.058 1.00 0.00 C ATOM 217 ND1 HIS A 16 1.500 6.142 6.754 1.00 0.00 N ATOM 218 CD2 HIS A 16 0.470 4.207 6.960 1.00 0.00 C ATOM 219 CE1 HIS A 16 1.634 5.698 8.018 1.00 0.00 C ATOM 220 NE2 HIS A 16 1.026 4.523 8.197 1.00 0.00 N ATOM 0 H HIS A 16 0.076 3.694 2.801 1.00 0.00 H new ATOM 0 HA HIS A 16 2.065 5.732 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.206 6.421 4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.504 4.819 4.374 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.100 3.316 6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.168 6.228 8.793 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.979 3.974 9.056 1.00 0.00 H new ATOM 228 N LEU A 17 2.185 2.869 4.928 1.00 0.00 N ATOM 229 CA LEU A 17 3.067 2.019 5.720 1.00 0.00 C ATOM 230 C LEU A 17 4.396 1.812 5.000 1.00 0.00 C ATOM 231 O LEU A 17 5.456 1.797 5.625 1.00 0.00 O ATOM 232 CB LEU A 17 2.399 0.663 5.968 1.00 0.00 C ATOM 233 CG LEU A 17 3.269 -0.188 6.901 1.00 0.00 C ATOM 234 CD1 LEU A 17 3.355 0.470 8.284 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.647 -1.581 7.035 1.00 0.00 C ATOM 0 H LEU A 17 1.277 2.457 4.713 1.00 0.00 H new ATOM 0 HA LEU A 17 3.257 2.509 6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.413 0.809 6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.250 0.143 5.022 1.00 0.00 H new ATOM 0 HG LEU A 17 4.273 -0.269 6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.975 -0.141 8.940 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.797 1.462 8.188 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.355 0.558 8.708 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.261 -2.191 7.697 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.643 -1.493 7.450 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.594 -2.052 6.053 1.00 0.00 H new ATOM 247 N ALA A 18 4.331 1.655 3.682 1.00 0.00 N ATOM 248 CA ALA A 18 5.535 1.449 2.885 1.00 0.00 C ATOM 249 C ALA A 18 6.472 2.647 3.016 1.00 0.00 C ATOM 250 O ALA A 18 7.663 2.489 3.283 1.00 0.00 O ATOM 251 CB ALA A 18 5.162 1.248 1.416 1.00 0.00 C ATOM 0 H ALA A 18 3.463 1.666 3.146 1.00 0.00 H new ATOM 0 HA ALA A 18 6.045 0.559 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.067 1.095 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.516 0.375 1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.637 2.130 1.050 1.00 0.00 H new ATOM 257 N SER A 19 5.925 3.843 2.825 1.00 0.00 N ATOM 258 CA SER A 19 6.723 5.060 2.925 1.00 0.00 C ATOM 259 C SER A 19 7.464 5.105 4.258 1.00 0.00 C ATOM 260 O SER A 19 8.617 5.530 4.324 1.00 0.00 O ATOM 261 CB SER A 19 5.820 6.287 2.799 1.00 0.00 C ATOM 262 OG SER A 19 6.620 7.463 2.834 1.00 0.00 O ATOM 0 H SER A 19 4.941 3.996 2.602 1.00 0.00 H new ATOM 0 HA SER A 19 7.453 5.062 2.116 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.256 6.244 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.093 6.303 3.611 1.00 0.00 H new ATOM 0 HG SER A 19 6.045 8.252 2.752 1.00 0.00 H new ATOM 268 N LYS A 20 6.793 4.663 5.316 1.00 0.00 N ATOM 269 CA LYS A 20 7.398 4.655 6.643 1.00 0.00 C ATOM 270 C LYS A 20 8.671 3.813 6.642 1.00 0.00 C ATOM 271 O LYS A 20 9.716 4.246 7.124 1.00 0.00 O ATOM 272 CB LYS A 20 6.400 4.099 7.666 1.00 0.00 C ATOM 273 CG LYS A 20 5.995 5.198 8.656 1.00 0.00 C ATOM 274 CD LYS A 20 7.183 5.544 9.569 1.00 0.00 C ATOM 275 CE LYS A 20 6.925 5.011 10.980 1.00 0.00 C ATOM 276 NZ LYS A 20 6.460 3.597 10.902 1.00 0.00 N ATOM 0 H LYS A 20 5.837 4.308 5.282 1.00 0.00 H new ATOM 0 HA LYS A 20 7.659 5.677 6.917 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.517 3.716 7.154 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.845 3.261 8.202 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.671 6.086 8.114 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.149 4.865 9.257 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.099 5.111 9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.328 6.624 9.599 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.836 5.073 11.575 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.175 5.624 11.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.653 3.118 11.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.438 3.578 10.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.964 3.108 10.135 1.00 0.00 H new ATOM 290 N VAL A 21 8.573 2.606 6.094 1.00 0.00 N ATOM 291 CA VAL A 21 9.722 1.711 6.032 1.00 0.00 C ATOM 292 C VAL A 21 10.754 2.233 5.037 1.00 0.00 C ATOM 293 O VAL A 21 11.958 2.069 5.232 1.00 0.00 O ATOM 294 CB VAL A 21 9.271 0.310 5.616 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.492 -0.601 5.478 1.00 0.00 C ATOM 296 CG2 VAL A 21 8.330 -0.258 6.680 1.00 0.00 C ATOM 0 H VAL A 21 7.717 2.228 5.689 1.00 0.00 H new ATOM 0 HA VAL A 21 10.178 1.666 7.021 1.00 0.00 H new ATOM 0 HB VAL A 21 8.750 0.365 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.170 -1.599 5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.164 -0.197 4.721 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.014 -0.657 6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.008 -1.257 6.385 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.852 -0.313 7.635 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.459 0.390 6.779 1.00 0.00 H new ATOM 306 N MET A 22 10.273 2.860 3.968 1.00 0.00 N ATOM 307 CA MET A 22 11.161 3.400 2.946 1.00 0.00 C ATOM 308 C MET A 22 12.077 4.467 3.543 1.00 0.00 C ATOM 309 O MET A 22 13.287 4.456 3.319 1.00 0.00 O ATOM 310 CB MET A 22 10.333 4.010 1.809 1.00 0.00 C ATOM 311 CG MET A 22 11.055 3.810 0.472 1.00 0.00 C ATOM 312 SD MET A 22 10.074 4.545 -0.859 1.00 0.00 S ATOM 313 CE MET A 22 10.460 3.321 -2.135 1.00 0.00 C ATOM 0 H MET A 22 9.280 3.006 3.788 1.00 0.00 H new ATOM 0 HA MET A 22 11.775 2.589 2.555 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.348 3.544 1.774 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.176 5.073 1.992 1.00 0.00 H new ATOM 0 HG2 MET A 22 12.042 4.270 0.507 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.205 2.747 0.283 1.00 0.00 H new ATOM 0 HE1 MET A 22 9.948 3.586 -3.060 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.536 3.303 -2.309 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.129 2.336 -1.806 1.00 0.00 H new ATOM 323 N ASN A 23 11.488 5.384 4.301 1.00 0.00 N ATOM 324 CA ASN A 23 12.252 6.454 4.924 1.00 0.00 C ATOM 325 C ASN A 23 13.294 5.884 5.884 1.00 0.00 C ATOM 326 O ASN A 23 14.405 6.401 5.987 1.00 0.00 O ATOM 327 CB ASN A 23 11.293 7.394 5.668 1.00 0.00 C ATOM 328 CG ASN A 23 11.207 7.023 7.147 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.188 7.148 7.878 1.00 0.00 O ATOM 330 ND2 ASN A 23 10.082 6.573 7.631 1.00 0.00 N ATOM 0 H ASN A 23 10.487 5.407 4.498 1.00 0.00 H new ATOM 0 HA ASN A 23 12.779 7.014 4.151 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.635 8.424 5.566 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.302 7.341 5.217 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.015 6.324 8.618 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.270 6.470 7.023 1.00 0.00 H new ATOM 337 N LYS A 24 12.925 4.815 6.584 1.00 0.00 N ATOM 338 CA LYS A 24 13.834 4.184 7.531 1.00 0.00 C ATOM 339 C LYS A 24 15.002 3.529 6.800 1.00 0.00 C ATOM 340 O LYS A 24 16.165 3.790 7.108 1.00 0.00 O ATOM 341 CB LYS A 24 13.084 3.137 8.351 1.00 0.00 C ATOM 342 CG LYS A 24 13.789 2.922 9.698 1.00 0.00 C ATOM 343 CD LYS A 24 13.341 3.997 10.700 1.00 0.00 C ATOM 344 CE LYS A 24 12.203 3.453 11.566 1.00 0.00 C ATOM 345 NZ LYS A 24 11.823 4.471 12.586 1.00 0.00 N ATOM 0 H LYS A 24 12.009 4.371 6.513 1.00 0.00 H new ATOM 0 HA LYS A 24 14.228 4.951 8.198 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.056 3.460 8.516 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.038 2.197 7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.556 1.931 10.086 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.870 2.965 9.564 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.180 4.293 11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.011 4.889 10.168 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.343 3.209 10.943 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.514 2.530 12.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.049 4.101 13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.644 4.683 13.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.509 5.340 12.109 1.00 0.00 H new ATOM 359 N LEU A 25 14.683 2.677 5.830 1.00 0.00 N ATOM 360 CA LEU A 25 15.713 1.988 5.061 1.00 0.00 C ATOM 361 C LEU A 25 15.168 1.561 3.703 1.00 0.00 C ATOM 362 O LEU A 25 15.922 1.434 2.738 1.00 0.00 O ATOM 363 CB LEU A 25 16.205 0.758 5.831 1.00 0.00 C ATOM 364 CG LEU A 25 15.036 -0.217 6.061 1.00 0.00 C ATOM 365 CD1 LEU A 25 15.111 -1.368 5.053 1.00 0.00 C ATOM 366 CD2 LEU A 25 15.116 -0.788 7.481 1.00 0.00 C ATOM 0 H LEU A 25 13.726 2.449 5.560 1.00 0.00 H new ATOM 0 HA LEU A 25 16.546 2.673 4.905 1.00 0.00 H new ATOM 0 HB2 LEU A 25 16.999 0.262 5.273 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.630 1.063 6.788 1.00 0.00 H new ATOM 0 HG LEU A 25 14.096 0.319 5.931 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.281 -2.054 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.052 -0.969 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.053 -1.901 5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.288 -1.478 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.060 -1.318 7.607 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.057 0.025 8.204 1.00 0.00 H new HETATM 378 N NH2 A 26 13.890 1.328 3.568 1.00 0.00 N TER 381 NH2 A 26