USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 hydrogens (3 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 SER OG : rot 180:sc= -1.01! USER MOD Single : A 7 THR OG1 : rot -87:sc= 0.667 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -69:sc= 0.0481 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0595 (180deg=-0.387) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -1.18 (180deg=-1.55) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.748) USER MOD Single : A 28 ASN : amide:sc= -0.749 X(o=-0.75,f=-0.38) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 28.164 -18.591 -0.496 1.00 0.00 C HETATM 2 O ACE A 0 28.324 -17.461 -0.960 1.00 0.00 O HETATM 3 CH3 ACE A 0 28.942 -19.781 -1.050 1.00 0.00 C HETATM 0 H1 ACE A 0 29.543 -20.224 -0.256 1.00 0.00 H new HETATM 0 H2 ACE A 0 28.244 -20.525 -1.435 1.00 0.00 H new HETATM 0 H3 ACE A 0 29.595 -19.445 -1.855 1.00 0.00 H new ATOM 7 N SER A 1 27.322 -18.851 0.502 1.00 0.00 N ATOM 8 CA SER A 1 26.526 -17.792 1.112 1.00 0.00 C ATOM 9 C SER A 1 25.620 -17.141 0.072 1.00 0.00 C ATOM 10 O SER A 1 24.905 -16.183 0.367 1.00 0.00 O ATOM 11 CB SER A 1 27.446 -16.735 1.725 1.00 0.00 C ATOM 12 OG SER A 1 28.791 -17.190 1.661 1.00 0.00 O ATOM 0 H SER A 1 27.175 -19.778 0.902 1.00 0.00 H new ATOM 0 HA SER A 1 25.907 -18.230 1.895 1.00 0.00 H new ATOM 0 HB2 SER A 1 27.343 -15.792 1.189 1.00 0.00 H new ATOM 0 HB3 SER A 1 27.163 -16.546 2.760 1.00 0.00 H new ATOM 0 HG SER A 1 29.384 -16.514 2.051 1.00 0.00 H new ATOM 18 N ASP A 2 25.661 -17.668 -1.145 1.00 0.00 N ATOM 19 CA ASP A 2 24.844 -17.135 -2.229 1.00 0.00 C ATOM 20 C ASP A 2 23.371 -17.086 -1.831 1.00 0.00 C ATOM 21 O ASP A 2 22.652 -16.159 -2.198 1.00 0.00 O ATOM 22 CB ASP A 2 25.012 -18.006 -3.475 1.00 0.00 C ATOM 23 CG ASP A 2 26.353 -18.728 -3.424 1.00 0.00 C ATOM 24 OD1 ASP A 2 26.459 -19.690 -2.683 1.00 0.00 O ATOM 25 OD2 ASP A 2 27.257 -18.304 -4.126 1.00 0.00 O ATOM 0 H ASP A 2 26.248 -18.460 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 2 25.176 -16.119 -2.442 1.00 0.00 H new ATOM 0 HB2 ASP A 2 24.200 -18.731 -3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 2 24.955 -17.389 -4.372 1.00 0.00 H new ATOM 30 N ALA A 3 22.928 -18.092 -1.084 1.00 0.00 N ATOM 31 CA ALA A 3 21.536 -18.151 -0.648 1.00 0.00 C ATOM 32 C ALA A 3 21.175 -16.922 0.179 1.00 0.00 C ATOM 33 O ALA A 3 20.011 -16.525 0.245 1.00 0.00 O ATOM 34 CB ALA A 3 21.302 -19.414 0.181 1.00 0.00 C ATOM 0 H ALA A 3 23.506 -18.871 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 3 20.901 -18.174 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 3 20.261 -19.451 0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 3 21.526 -20.293 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 3 21.952 -19.400 1.056 1.00 0.00 H new ATOM 40 N ALA A 4 22.178 -16.324 0.810 1.00 0.00 N ATOM 41 CA ALA A 4 21.954 -15.142 1.633 1.00 0.00 C ATOM 42 C ALA A 4 21.270 -14.047 0.821 1.00 0.00 C ATOM 43 O ALA A 4 20.574 -13.194 1.372 1.00 0.00 O ATOM 44 CB ALA A 4 23.286 -14.619 2.173 1.00 0.00 C ATOM 0 H ALA A 4 23.148 -16.635 0.768 1.00 0.00 H new ATOM 0 HA ALA A 4 21.309 -15.421 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.108 -13.736 2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 4 23.762 -15.391 2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.938 -14.357 1.340 1.00 0.00 H new ATOM 50 N VAL A 5 21.477 -14.075 -0.490 1.00 0.00 N ATOM 51 CA VAL A 5 20.882 -13.079 -1.368 1.00 0.00 C ATOM 52 C VAL A 5 19.366 -13.106 -1.252 1.00 0.00 C ATOM 53 O VAL A 5 18.718 -12.061 -1.254 1.00 0.00 O ATOM 54 CB VAL A 5 21.287 -13.343 -2.818 1.00 0.00 C ATOM 55 CG1 VAL A 5 20.596 -12.328 -3.730 1.00 0.00 C ATOM 56 CG2 VAL A 5 22.805 -13.201 -2.959 1.00 0.00 C ATOM 0 H VAL A 5 22.049 -14.773 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 5 21.245 -12.096 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 5 20.989 -14.352 -3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 5 20.883 -12.514 -4.765 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.515 -12.426 -3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 5 20.897 -11.320 -3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 5 23.094 -13.389 -3.993 1.00 0.00 H new ATOM 0 HG22 VAL A 5 23.104 -12.191 -2.677 1.00 0.00 H new ATOM 0 HG23 VAL A 5 23.300 -13.921 -2.307 1.00 0.00 H new ATOM 66 N ASP A 6 18.802 -14.305 -1.139 1.00 0.00 N ATOM 67 CA ASP A 6 17.358 -14.428 -1.007 1.00 0.00 C ATOM 68 C ASP A 6 16.905 -13.697 0.245 1.00 0.00 C ATOM 69 O ASP A 6 15.894 -13.000 0.243 1.00 0.00 O ATOM 70 CB ASP A 6 16.958 -15.902 -0.922 1.00 0.00 C ATOM 71 CG ASP A 6 16.668 -16.448 -2.317 1.00 0.00 C ATOM 72 OD1 ASP A 6 17.051 -15.800 -3.277 1.00 0.00 O ATOM 73 OD2 ASP A 6 16.067 -17.506 -2.404 1.00 0.00 O ATOM 0 H ASP A 6 19.313 -15.188 -1.136 1.00 0.00 H new ATOM 0 HA ASP A 6 16.879 -13.987 -1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 6 17.758 -16.478 -0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 6 16.077 -16.012 -0.290 1.00 0.00 H new ATOM 78 N THR A 7 17.685 -13.842 1.306 1.00 0.00 N ATOM 79 CA THR A 7 17.386 -13.169 2.560 1.00 0.00 C ATOM 80 C THR A 7 17.450 -11.660 2.364 1.00 0.00 C ATOM 81 O THR A 7 16.671 -10.907 2.951 1.00 0.00 O ATOM 82 CB THR A 7 18.382 -13.600 3.638 1.00 0.00 C ATOM 83 OG1 THR A 7 19.604 -12.897 3.463 1.00 0.00 O ATOM 84 CG2 THR A 7 18.636 -15.104 3.527 1.00 0.00 C ATOM 0 H THR A 7 18.527 -14.418 1.323 1.00 0.00 H new ATOM 0 HA THR A 7 16.381 -13.444 2.880 1.00 0.00 H new ATOM 0 HB THR A 7 17.972 -13.374 4.622 1.00 0.00 H new ATOM 0 HG1 THR A 7 20.172 -13.381 2.827 1.00 0.00 H new ATOM 0 HG21 THR A 7 19.346 -15.411 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.698 -15.642 3.664 1.00 0.00 H new ATOM 0 HG23 THR A 7 19.045 -15.332 2.543 1.00 0.00 H new ATOM 92 N SER A 8 18.400 -11.229 1.537 1.00 0.00 N ATOM 93 CA SER A 8 18.587 -9.806 1.264 1.00 0.00 C ATOM 94 C SER A 8 17.260 -9.121 0.944 1.00 0.00 C ATOM 95 O SER A 8 17.128 -7.907 1.105 1.00 0.00 O ATOM 96 CB SER A 8 19.549 -9.627 0.092 1.00 0.00 C ATOM 97 OG SER A 8 20.067 -8.303 0.109 1.00 0.00 O ATOM 0 H SER A 8 19.050 -11.842 1.046 1.00 0.00 H new ATOM 0 HA SER A 8 19.003 -9.343 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.362 -10.349 0.160 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.033 -9.816 -0.849 1.00 0.00 H new ATOM 0 HG SER A 8 20.686 -8.184 -0.641 1.00 0.00 H new ATOM 103 N SER A 9 16.284 -9.896 0.485 1.00 0.00 N ATOM 104 CA SER A 9 14.980 -9.331 0.143 1.00 0.00 C ATOM 105 C SER A 9 14.393 -8.567 1.326 1.00 0.00 C ATOM 106 O SER A 9 13.812 -7.495 1.158 1.00 0.00 O ATOM 107 CB SER A 9 14.013 -10.440 -0.279 1.00 0.00 C ATOM 108 OG SER A 9 13.621 -10.232 -1.629 1.00 0.00 O ATOM 0 H SER A 9 16.366 -10.903 0.342 1.00 0.00 H new ATOM 0 HA SER A 9 15.121 -8.640 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.490 -11.414 -0.173 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.137 -10.441 0.370 1.00 0.00 H new ATOM 0 HG SER A 9 13.003 -10.941 -1.903 1.00 0.00 H new ATOM 114 N GLU A 10 14.544 -9.127 2.521 1.00 0.00 N ATOM 115 CA GLU A 10 14.019 -8.489 3.724 1.00 0.00 C ATOM 116 C GLU A 10 14.767 -7.192 4.017 1.00 0.00 C ATOM 117 O GLU A 10 14.319 -6.377 4.824 1.00 0.00 O ATOM 118 CB GLU A 10 14.157 -9.440 4.918 1.00 0.00 C ATOM 119 CG GLU A 10 12.772 -9.791 5.462 1.00 0.00 C ATOM 120 CD GLU A 10 12.859 -11.037 6.336 1.00 0.00 C ATOM 121 OE1 GLU A 10 13.967 -11.453 6.629 1.00 0.00 O ATOM 122 OE2 GLU A 10 11.817 -11.555 6.701 1.00 0.00 O ATOM 0 H GLU A 10 15.021 -10.014 2.683 1.00 0.00 H new ATOM 0 HA GLU A 10 12.967 -8.257 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.679 -10.347 4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.757 -8.973 5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.377 -8.957 6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.080 -9.962 4.637 1.00 0.00 H new ATOM 129 N ILE A 11 15.910 -7.009 3.365 1.00 0.00 N ATOM 130 CA ILE A 11 16.712 -5.811 3.577 1.00 0.00 C ATOM 131 C ILE A 11 17.422 -5.395 2.293 1.00 0.00 C ATOM 132 O ILE A 11 18.461 -5.952 1.937 1.00 0.00 O ATOM 133 CB ILE A 11 17.748 -6.077 4.670 1.00 0.00 C ATOM 134 CG1 ILE A 11 18.122 -7.561 4.655 1.00 0.00 C ATOM 135 CG2 ILE A 11 17.166 -5.712 6.039 1.00 0.00 C ATOM 136 CD1 ILE A 11 19.392 -7.778 5.480 1.00 0.00 C ATOM 0 H ILE A 11 16.299 -7.669 2.691 1.00 0.00 H new ATOM 0 HA ILE A 11 16.049 -5.002 3.882 1.00 0.00 H new ATOM 0 HB ILE A 11 18.634 -5.470 4.486 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.305 -8.156 5.063 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.280 -7.896 3.630 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.909 -5.904 6.813 1.00 0.00 H new ATOM 0 HG22 ILE A 11 16.895 -4.656 6.050 1.00 0.00 H new ATOM 0 HG23 ILE A 11 16.279 -6.316 6.230 1.00 0.00 H new ATOM 0 HD11 ILE A 11 19.657 -8.835 5.468 1.00 0.00 H new ATOM 0 HD12 ILE A 11 20.208 -7.195 5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 11 19.217 -7.459 6.508 1.00 0.00 H new ATOM 148 N THR A 12 16.856 -4.408 1.606 1.00 0.00 N ATOM 149 CA THR A 12 17.445 -3.914 0.366 1.00 0.00 C ATOM 150 C THR A 12 17.304 -2.400 0.285 1.00 0.00 C ATOM 151 O THR A 12 18.294 -1.670 0.335 1.00 0.00 O ATOM 152 CB THR A 12 16.756 -4.562 -0.842 1.00 0.00 C ATOM 153 OG1 THR A 12 15.697 -5.393 -0.391 1.00 0.00 O ATOM 154 CG2 THR A 12 17.769 -5.403 -1.624 1.00 0.00 C ATOM 0 H THR A 12 15.995 -3.937 1.884 1.00 0.00 H new ATOM 0 HA THR A 12 18.503 -4.175 0.356 1.00 0.00 H new ATOM 0 HB THR A 12 16.357 -3.783 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 12 16.068 -6.174 0.070 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.276 -5.862 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.581 -4.764 -1.971 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.172 -6.182 -0.977 1.00 0.00 H new ATOM 162 N THR A 13 16.068 -1.936 0.167 1.00 0.00 N ATOM 163 CA THR A 13 15.806 -0.505 0.087 1.00 0.00 C ATOM 164 C THR A 13 16.557 0.222 1.195 1.00 0.00 C ATOM 165 O THR A 13 17.147 1.279 0.971 1.00 0.00 O ATOM 166 CB THR A 13 14.303 -0.238 0.218 1.00 0.00 C ATOM 167 OG1 THR A 13 13.739 -1.158 1.142 1.00 0.00 O ATOM 168 CG2 THR A 13 13.632 -0.408 -1.146 1.00 0.00 C ATOM 0 H THR A 13 15.236 -2.524 0.125 1.00 0.00 H new ATOM 0 HA THR A 13 16.149 -0.137 -0.880 1.00 0.00 H new ATOM 0 HB THR A 13 14.144 0.780 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.778 -0.987 1.228 1.00 0.00 H new ATOM 0 HG21 THR A 13 12.563 -0.218 -1.052 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.065 0.298 -1.855 1.00 0.00 H new ATOM 0 HG23 THR A 13 13.789 -1.425 -1.505 1.00 0.00 H new ATOM 176 N LYS A 14 16.540 -0.361 2.389 1.00 0.00 N ATOM 177 CA LYS A 14 17.233 0.231 3.527 1.00 0.00 C ATOM 178 C LYS A 14 18.734 0.026 3.389 1.00 0.00 C ATOM 179 O LYS A 14 19.526 0.882 3.778 1.00 0.00 O ATOM 180 CB LYS A 14 16.749 -0.413 4.828 1.00 0.00 C ATOM 181 CG LYS A 14 15.356 0.116 5.183 1.00 0.00 C ATOM 182 CD LYS A 14 15.466 1.178 6.282 1.00 0.00 C ATOM 183 CE LYS A 14 14.087 1.422 6.898 1.00 0.00 C ATOM 184 NZ LYS A 14 13.705 0.249 7.736 1.00 0.00 N ATOM 0 H LYS A 14 16.058 -1.236 2.593 1.00 0.00 H new ATOM 0 HA LYS A 14 17.016 1.299 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 16.719 -1.497 4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 14 17.448 -0.193 5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.883 0.543 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.721 -0.704 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.166 0.850 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.860 2.106 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.103 2.327 7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.348 1.578 6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.000 0.542 8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.300 -0.493 7.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.548 -0.121 8.221 1.00 0.00 H new ATOM 198 N ASP A 15 19.117 -1.113 2.830 1.00 0.00 N ATOM 199 CA ASP A 15 20.526 -1.419 2.641 1.00 0.00 C ATOM 200 C ASP A 15 21.177 -0.364 1.763 1.00 0.00 C ATOM 201 O ASP A 15 22.361 -0.062 1.906 1.00 0.00 O ATOM 202 CB ASP A 15 20.673 -2.779 1.977 1.00 0.00 C ATOM 203 CG ASP A 15 21.767 -3.584 2.670 1.00 0.00 C ATOM 204 OD1 ASP A 15 21.464 -4.228 3.663 1.00 0.00 O ATOM 205 OD2 ASP A 15 22.892 -3.542 2.201 1.00 0.00 O ATOM 0 H ASP A 15 18.476 -1.835 2.502 1.00 0.00 H new ATOM 0 HA ASP A 15 21.015 -1.431 3.615 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.728 -3.320 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.916 -2.653 0.922 1.00 0.00 H new ATOM 210 N LEU A 16 20.389 0.195 0.857 1.00 0.00 N ATOM 211 CA LEU A 16 20.892 1.222 -0.035 1.00 0.00 C ATOM 212 C LEU A 16 21.537 2.324 0.789 1.00 0.00 C ATOM 213 O LEU A 16 22.459 3.001 0.336 1.00 0.00 O ATOM 214 CB LEU A 16 19.748 1.791 -0.876 1.00 0.00 C ATOM 215 CG LEU A 16 19.933 1.371 -2.336 1.00 0.00 C ATOM 216 CD1 LEU A 16 18.632 1.604 -3.105 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.052 2.197 -2.974 1.00 0.00 C ATOM 0 H LEU A 16 19.407 -0.044 0.722 1.00 0.00 H new ATOM 0 HA LEU A 16 21.634 0.791 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.791 1.429 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.730 2.878 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 16 20.196 0.314 -2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.765 1.305 -4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.833 1.013 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.369 2.661 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.180 1.895 -4.013 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.792 3.255 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.982 2.031 -2.430 1.00 0.00 H new ATOM 229 N LYS A 17 21.043 2.485 2.011 1.00 0.00 N ATOM 230 CA LYS A 17 21.580 3.502 2.913 1.00 0.00 C ATOM 231 C LYS A 17 23.004 3.150 3.325 1.00 0.00 C ATOM 232 O LYS A 17 23.833 4.034 3.547 1.00 0.00 O ATOM 233 CB LYS A 17 20.696 3.631 4.154 1.00 0.00 C ATOM 234 CG LYS A 17 19.353 4.248 3.759 1.00 0.00 C ATOM 235 CD LYS A 17 18.373 4.132 4.927 1.00 0.00 C ATOM 236 CE LYS A 17 18.319 5.464 5.677 1.00 0.00 C ATOM 237 NZ LYS A 17 19.705 5.958 5.911 1.00 0.00 N ATOM 0 H LYS A 17 20.279 1.932 2.399 1.00 0.00 H new ATOM 0 HA LYS A 17 21.592 4.456 2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.540 2.652 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 17 21.188 4.253 4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.488 5.295 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.952 3.740 2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.381 3.868 4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.686 3.335 5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.753 6.196 5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.801 5.338 6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.685 6.735 6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.292 5.183 6.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 20.107 6.301 5.015 1.00 0.00 H new ATOM 251 N GLU A 18 23.285 1.855 3.418 1.00 0.00 N ATOM 252 CA GLU A 18 24.619 1.404 3.794 1.00 0.00 C ATOM 253 C GLU A 18 25.630 1.828 2.735 1.00 0.00 C ATOM 254 O GLU A 18 26.798 2.071 3.036 1.00 0.00 O ATOM 255 CB GLU A 18 24.640 -0.118 3.951 1.00 0.00 C ATOM 256 CG GLU A 18 26.088 -0.613 3.952 1.00 0.00 C ATOM 257 CD GLU A 18 26.188 -1.927 4.719 1.00 0.00 C ATOM 258 OE1 GLU A 18 25.369 -2.141 5.596 1.00 0.00 O ATOM 259 OE2 GLU A 18 27.083 -2.699 4.418 1.00 0.00 O ATOM 0 H GLU A 18 22.615 1.107 3.240 1.00 0.00 H new ATOM 0 HA GLU A 18 24.886 1.860 4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 18 24.146 -0.405 4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.086 -0.586 3.137 1.00 0.00 H new ATOM 0 HG2 GLU A 18 26.434 -0.753 2.928 1.00 0.00 H new ATOM 0 HG3 GLU A 18 26.737 0.135 4.409 1.00 0.00 H new ATOM 266 N LYS A 19 25.167 1.920 1.490 1.00 0.00 N ATOM 267 CA LYS A 19 26.035 2.325 0.392 1.00 0.00 C ATOM 268 C LYS A 19 26.444 3.783 0.558 1.00 0.00 C ATOM 269 O LYS A 19 27.599 4.143 0.329 1.00 0.00 O ATOM 270 CB LYS A 19 25.315 2.145 -0.945 1.00 0.00 C ATOM 271 CG LYS A 19 24.792 0.712 -1.055 1.00 0.00 C ATOM 272 CD LYS A 19 25.974 -0.250 -1.194 1.00 0.00 C ATOM 273 CE LYS A 19 25.563 -1.439 -2.062 1.00 0.00 C ATOM 274 NZ LYS A 19 26.497 -2.575 -1.817 1.00 0.00 N ATOM 0 H LYS A 19 24.204 1.721 1.220 1.00 0.00 H new ATOM 0 HA LYS A 19 26.926 1.698 0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.489 2.852 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.996 2.359 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 19 24.204 0.459 -0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.130 0.620 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.825 0.264 -1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.292 -0.596 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.541 -1.737 -1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.582 -1.159 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.220 -3.386 -2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.466 -2.286 -2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.458 -2.847 -0.814 1.00 0.00 H new ATOM 288 N LYS A 20 25.492 4.618 0.965 1.00 0.00 N ATOM 289 CA LYS A 20 25.773 6.035 1.165 1.00 0.00 C ATOM 290 C LYS A 20 26.616 6.225 2.416 1.00 0.00 C ATOM 291 O LYS A 20 27.402 7.165 2.514 1.00 0.00 O ATOM 292 CB LYS A 20 24.471 6.828 1.306 1.00 0.00 C ATOM 293 CG LYS A 20 23.444 6.333 0.285 1.00 0.00 C ATOM 294 CD LYS A 20 23.807 6.860 -1.104 1.00 0.00 C ATOM 295 CE LYS A 20 22.897 6.214 -2.149 1.00 0.00 C ATOM 296 NZ LYS A 20 23.462 4.897 -2.553 1.00 0.00 N ATOM 0 H LYS A 20 24.530 4.342 1.161 1.00 0.00 H new ATOM 0 HA LYS A 20 26.319 6.402 0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.075 6.717 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.664 7.890 1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.420 5.243 0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.446 6.671 0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.699 7.944 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.850 6.638 -1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.894 6.082 -1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.805 6.865 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.331 4.762 -3.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.477 4.871 -2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.973 4.137 -2.038 1.00 0.00 H new ATOM 310 N GLU A 21 26.445 5.327 3.373 1.00 0.00 N ATOM 311 CA GLU A 21 27.201 5.408 4.613 1.00 0.00 C ATOM 312 C GLU A 21 28.666 5.049 4.366 1.00 0.00 C ATOM 313 O GLU A 21 29.567 5.646 4.954 1.00 0.00 O ATOM 314 CB GLU A 21 26.605 4.457 5.653 1.00 0.00 C ATOM 315 CG GLU A 21 25.851 5.263 6.714 1.00 0.00 C ATOM 316 CD GLU A 21 26.840 6.040 7.577 1.00 0.00 C ATOM 317 OE1 GLU A 21 28.013 6.040 7.245 1.00 0.00 O ATOM 318 OE2 GLU A 21 26.408 6.622 8.559 1.00 0.00 O ATOM 0 H GLU A 21 25.797 4.541 3.317 1.00 0.00 H new ATOM 0 HA GLU A 21 27.146 6.430 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.929 3.751 5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.396 3.872 6.121 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.155 5.951 6.234 1.00 0.00 H new ATOM 0 HG3 GLU A 21 25.258 4.594 7.338 1.00 0.00 H new ATOM 325 N VAL A 22 28.896 4.062 3.502 1.00 0.00 N ATOM 326 CA VAL A 22 30.257 3.625 3.196 1.00 0.00 C ATOM 327 C VAL A 22 31.093 4.751 2.588 1.00 0.00 C ATOM 328 O VAL A 22 32.268 4.906 2.925 1.00 0.00 O ATOM 329 CB VAL A 22 30.215 2.451 2.218 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.629 2.146 1.722 1.00 0.00 C ATOM 331 CG2 VAL A 22 29.644 1.219 2.924 1.00 0.00 C ATOM 0 H VAL A 22 28.165 3.553 3.005 1.00 0.00 H new ATOM 0 HA VAL A 22 30.723 3.322 4.134 1.00 0.00 H new ATOM 0 HB VAL A 22 29.582 2.709 1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.597 1.309 1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.035 3.023 1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.264 1.889 2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.614 0.382 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.276 0.961 3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.635 1.436 3.275 1.00 0.00 H new ATOM 341 N VAL A 23 30.496 5.537 1.691 1.00 0.00 N ATOM 342 CA VAL A 23 31.230 6.635 1.064 1.00 0.00 C ATOM 343 C VAL A 23 31.667 7.654 2.110 1.00 0.00 C ATOM 344 O VAL A 23 32.756 8.221 2.021 1.00 0.00 O ATOM 345 CB VAL A 23 30.380 7.316 -0.016 1.00 0.00 C ATOM 346 CG1 VAL A 23 30.285 6.413 -1.249 1.00 0.00 C ATOM 347 CG2 VAL A 23 28.978 7.581 0.524 1.00 0.00 C ATOM 0 H VAL A 23 29.527 5.437 1.388 1.00 0.00 H new ATOM 0 HA VAL A 23 32.118 6.218 0.590 1.00 0.00 H new ATOM 0 HB VAL A 23 30.849 8.260 -0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.680 6.902 -2.012 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.285 6.227 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.823 5.466 -0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.377 8.065 -0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 23 28.513 6.637 0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.041 8.231 1.397 1.00 0.00 H new ATOM 357 N GLU A 24 30.807 7.886 3.097 1.00 0.00 N ATOM 358 CA GLU A 24 31.108 8.844 4.156 1.00 0.00 C ATOM 359 C GLU A 24 32.492 8.590 4.743 1.00 0.00 C ATOM 360 O GLU A 24 33.223 9.529 5.058 1.00 0.00 O ATOM 361 CB GLU A 24 30.056 8.739 5.261 1.00 0.00 C ATOM 362 CG GLU A 24 29.127 9.954 5.208 1.00 0.00 C ATOM 363 CD GLU A 24 27.891 9.705 6.067 1.00 0.00 C ATOM 364 OE1 GLU A 24 27.697 8.572 6.479 1.00 0.00 O ATOM 365 OE2 GLU A 24 27.157 10.650 6.301 1.00 0.00 O ATOM 0 H GLU A 24 29.901 7.427 3.186 1.00 0.00 H new ATOM 0 HA GLU A 24 31.093 9.846 3.727 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.479 7.822 5.140 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.542 8.683 6.235 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.654 10.840 5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.830 10.150 4.178 1.00 0.00 H new ATOM 372 N GLU A 25 32.849 7.319 4.879 1.00 0.00 N ATOM 373 CA GLU A 25 34.156 6.962 5.417 1.00 0.00 C ATOM 374 C GLU A 25 35.247 7.557 4.539 1.00 0.00 C ATOM 375 O GLU A 25 36.414 7.615 4.924 1.00 0.00 O ATOM 376 CB GLU A 25 34.311 5.442 5.478 1.00 0.00 C ATOM 377 CG GLU A 25 35.465 5.085 6.418 1.00 0.00 C ATOM 378 CD GLU A 25 35.945 3.667 6.137 1.00 0.00 C ATOM 379 OE1 GLU A 25 35.416 3.052 5.225 1.00 0.00 O ATOM 380 OE2 GLU A 25 36.836 3.214 6.838 1.00 0.00 O1- ATOM 0 H GLU A 25 32.259 6.526 4.627 1.00 0.00 H new ATOM 0 HA GLU A 25 34.243 7.361 6.427 1.00 0.00 H new ATOM 0 HB2 GLU A 25 33.386 4.985 5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.503 5.045 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 25 36.286 5.789 6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 25 35.140 5.169 7.455 1.00 0.00 H new ATOM 387 N ALA A 26 34.846 7.996 3.351 1.00 0.00 N ATOM 388 CA ALA A 26 35.784 8.593 2.410 1.00 0.00 C ATOM 389 C ALA A 26 36.784 9.476 3.144 1.00 0.00 C ATOM 390 O ALA A 26 37.936 9.602 2.732 1.00 0.00 O ATOM 391 CB ALA A 26 35.022 9.434 1.387 1.00 0.00 C ATOM 0 H ALA A 26 33.883 7.950 3.019 1.00 0.00 H new ATOM 0 HA ALA A 26 36.323 7.794 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.727 9.879 0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.321 8.800 0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.474 10.224 1.901 1.00 0.00 H new ATOM 397 N GLU A 27 36.332 10.089 4.231 1.00 0.00 N ATOM 398 CA GLU A 27 37.194 10.963 5.017 1.00 0.00 C ATOM 399 C GLU A 27 38.120 10.141 5.907 1.00 0.00 C ATOM 400 O GLU A 27 39.229 10.568 6.229 1.00 0.00 O ATOM 401 CB GLU A 27 36.342 11.898 5.876 1.00 0.00 C ATOM 402 CG GLU A 27 35.736 12.989 4.992 1.00 0.00 C ATOM 403 CD GLU A 27 36.741 14.119 4.801 1.00 0.00 C ATOM 404 OE1 GLU A 27 37.824 13.847 4.314 1.00 0.00 O ATOM 405 OE2 GLU A 27 36.411 15.243 5.146 1.00 0.00 O ATOM 0 H GLU A 27 35.380 9.998 4.587 1.00 0.00 H new ATOM 0 HA GLU A 27 37.803 11.556 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 27 35.551 11.335 6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 27 36.952 12.347 6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 27 35.456 12.572 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 27 34.824 13.375 5.448 1.00 0.00 H new ATOM 412 N ASN A 28 37.658 8.958 6.297 1.00 0.00 N ATOM 413 CA ASN A 28 38.455 8.078 7.145 1.00 0.00 C ATOM 414 C ASN A 28 38.990 8.837 8.357 1.00 0.00 C ATOM 415 O ASN A 28 38.419 9.862 8.689 1.00 0.00 O ATOM 416 CB ASN A 28 39.626 7.505 6.340 1.00 0.00 C ATOM 417 CG ASN A 28 39.475 5.994 6.192 1.00 0.00 C ATOM 418 OD1 ASN A 28 40.274 5.233 6.738 1.00 0.00 O ATOM 419 ND2 ASN A 28 38.495 5.512 5.479 1.00 0.00 N ATOM 420 OXT ASN A 28 39.962 8.381 8.934 1.00 0.00 O ATOM 0 H ASN A 28 36.742 8.588 6.042 1.00 0.00 H new ATOM 0 HA ASN A 28 37.819 7.265 7.495 1.00 0.00 H new ATOM 0 HB2 ASN A 28 39.663 7.972 5.356 1.00 0.00 H new ATOM 0 HB3 ASN A 28 40.567 7.737 6.839 1.00 0.00 H new ATOM 0 HD21 ASN A 28 38.390 4.503 5.373 1.00 0.00 H new ATOM 0 HD22 ASN A 28 37.834 6.144 5.027 1.00 0.00 H new TER 427 ASN A 28