USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 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 HIS : no HD1:sc= -1.31! C(o=-1.3!,f=-1.8!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0236 (180deg=-0.279) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 157:sc= -0.19 (180deg=-0.503) USER MOD Single : A 23 THR OG1 : rot -19:sc= -0.351 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 21.241 -6.101 0.848 1.00 8.18 N ATOM 2 CA HIS A 1 20.062 -5.927 1.736 1.00 7.79 C ATOM 3 C HIS A 1 19.067 -4.928 1.154 1.00 6.88 C ATOM 4 O HIS A 1 18.801 -3.884 1.748 1.00 6.75 O ATOM 5 CB HIS A 1 20.537 -5.463 3.121 1.00 8.46 C ATOM 6 CG HIS A 1 19.428 -4.952 3.997 1.00 9.04 C ATOM 7 ND1 HIS A 1 18.320 -5.701 4.329 1.00 9.43 N ATOM 8 CD2 HIS A 1 19.242 -3.740 4.572 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.502 -4.969 5.065 1.00 10.13 C ATOM 10 NE2 HIS A 1 18.033 -3.769 5.228 1.00 10.21 N ATOM 0 H1 HIS A 1 21.898 -6.786 1.273 1.00 8.18 H new ATOM 0 H2 HIS A 1 20.928 -6.451 -0.080 1.00 8.18 H new ATOM 0 H3 HIS A 1 21.724 -5.188 0.729 1.00 8.18 H new ATOM 0 HA HIS A 1 19.549 -6.885 1.824 1.00 7.79 H new ATOM 0 HB2 HIS A 1 21.032 -6.294 3.623 1.00 8.46 H new ATOM 0 HB3 HIS A 1 21.282 -4.677 2.996 1.00 8.46 H new ATOM 0 HD2 HIS A 1 19.921 -2.901 4.524 1.00 9.56 H new ATOM 0 HE1 HIS A 1 16.555 -5.297 5.467 1.00 10.13 H new ATOM 0 HE2 HIS A 1 17.618 -2.998 5.750 1.00 10.21 H new ATOM 21 N VAL A 2 18.507 -5.254 -0.004 1.00 6.57 N ATOM 22 CA VAL A 2 17.527 -4.377 -0.627 1.00 6.00 C ATOM 23 C VAL A 2 16.332 -4.211 0.304 1.00 5.36 C ATOM 24 O VAL A 2 15.555 -5.146 0.493 1.00 5.72 O ATOM 25 CB VAL A 2 17.036 -4.935 -1.982 1.00 6.61 C ATOM 26 CG1 VAL A 2 15.950 -4.043 -2.572 1.00 6.96 C ATOM 27 CG2 VAL A 2 18.198 -5.085 -2.954 1.00 7.14 C ATOM 0 H VAL A 2 18.711 -6.107 -0.524 1.00 6.57 H new ATOM 0 HA VAL A 2 18.009 -3.416 -0.809 1.00 6.00 H new ATOM 0 HB VAL A 2 16.607 -5.922 -1.809 1.00 6.61 H new ATOM 0 HG11 VAL A 2 15.619 -4.455 -3.525 1.00 6.96 H new ATOM 0 HG12 VAL A 2 15.105 -3.995 -1.885 1.00 6.96 H new ATOM 0 HG13 VAL A 2 16.348 -3.040 -2.728 1.00 6.96 H new ATOM 0 HG21 VAL A 2 17.831 -5.479 -3.902 1.00 7.14 H new ATOM 0 HG22 VAL A 2 18.661 -4.112 -3.120 1.00 7.14 H new ATOM 0 HG23 VAL A 2 18.935 -5.771 -2.537 1.00 7.14 H new ATOM 37 N ASP A 3 16.192 -3.029 0.894 1.00 4.80 N ATOM 38 CA ASP A 3 15.084 -2.782 1.804 1.00 4.57 C ATOM 39 C ASP A 3 13.767 -3.088 1.104 1.00 3.91 C ATOM 40 O ASP A 3 13.501 -2.577 0.019 1.00 4.19 O ATOM 41 CB ASP A 3 15.099 -1.335 2.311 1.00 4.92 C ATOM 42 CG ASP A 3 16.278 -1.044 3.224 1.00 5.34 C ATOM 43 OD1 ASP A 3 16.368 -1.671 4.308 1.00 5.78 O ATOM 44 OD2 ASP A 3 17.112 -0.192 2.859 1.00 5.56 O ATOM 0 H ASP A 3 16.823 -2.238 0.760 1.00 4.80 H new ATOM 0 HA ASP A 3 15.191 -3.438 2.668 1.00 4.57 H new ATOM 0 HB2 ASP A 3 15.129 -0.656 1.459 1.00 4.92 H new ATOM 0 HB3 ASP A 3 14.172 -1.133 2.847 1.00 4.92 H new ATOM 49 N LYS A 4 12.956 -3.933 1.724 1.00 3.50 N ATOM 50 CA LYS A 4 11.672 -4.324 1.149 1.00 3.23 C ATOM 51 C LYS A 4 10.861 -3.098 0.740 1.00 2.56 C ATOM 52 O LYS A 4 10.259 -3.066 -0.330 1.00 2.97 O ATOM 53 CB LYS A 4 10.874 -5.180 2.141 1.00 3.82 C ATOM 54 CG LYS A 4 11.381 -6.613 2.276 1.00 4.30 C ATOM 55 CD LYS A 4 12.754 -6.694 2.938 1.00 4.96 C ATOM 56 CE LYS A 4 12.699 -6.323 4.415 1.00 5.64 C ATOM 57 NZ LYS A 4 11.861 -7.276 5.200 1.00 6.36 N ATOM 0 H LYS A 4 13.162 -4.363 2.626 1.00 3.50 H new ATOM 0 HA LYS A 4 11.871 -4.917 0.256 1.00 3.23 H new ATOM 0 HB2 LYS A 4 10.901 -4.703 3.120 1.00 3.82 H new ATOM 0 HB3 LYS A 4 9.831 -5.203 1.827 1.00 3.82 H new ATOM 0 HG2 LYS A 4 10.666 -7.193 2.860 1.00 4.30 H new ATOM 0 HG3 LYS A 4 11.431 -7.070 1.288 1.00 4.30 H new ATOM 0 HD2 LYS A 4 13.148 -7.705 2.833 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.445 -6.027 2.422 1.00 4.96 H new ATOM 0 HE2 LYS A 4 13.710 -6.308 4.823 1.00 5.64 H new ATOM 0 HE3 LYS A 4 12.298 -5.315 4.521 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 12.049 -7.148 6.215 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 10.855 -7.093 5.008 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 12.094 -8.251 4.925 1.00 6.36 H new ATOM 71 N LYS A 5 10.858 -2.090 1.599 1.00 2.10 N ATOM 72 CA LYS A 5 10.131 -0.858 1.334 1.00 1.83 C ATOM 73 C LYS A 5 10.515 -0.272 -0.023 1.00 1.47 C ATOM 74 O LYS A 5 9.699 0.383 -0.676 1.00 1.71 O ATOM 75 CB LYS A 5 10.400 0.162 2.445 1.00 2.52 C ATOM 76 CG LYS A 5 11.876 0.445 2.666 1.00 3.17 C ATOM 77 CD LYS A 5 12.102 1.415 3.816 1.00 3.80 C ATOM 78 CE LYS A 5 13.586 1.649 4.057 1.00 4.60 C ATOM 79 NZ LYS A 5 13.832 2.571 5.199 1.00 5.23 N ATOM 0 H LYS A 5 11.354 -2.102 2.490 1.00 2.10 H new ATOM 0 HA LYS A 5 9.066 -1.091 1.312 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.892 1.095 2.201 1.00 2.52 H new ATOM 0 HB3 LYS A 5 9.965 -0.203 3.375 1.00 2.52 H new ATOM 0 HG2 LYS A 5 12.398 -0.490 2.872 1.00 3.17 H new ATOM 0 HG3 LYS A 5 12.307 0.857 1.754 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.613 2.364 3.596 1.00 3.80 H new ATOM 0 HD3 LYS A 5 11.642 1.022 4.722 1.00 3.80 H new ATOM 0 HE2 LYS A 5 14.076 0.695 4.251 1.00 4.60 H new ATOM 0 HE3 LYS A 5 14.038 2.062 3.155 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 14.856 2.701 5.326 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 13.388 3.491 5.004 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 13.424 2.166 6.066 1.00 5.23 H new ATOM 93 N VAL A 6 11.758 -0.505 -0.443 1.00 1.55 N ATOM 94 CA VAL A 6 12.235 0.010 -1.721 1.00 1.78 C ATOM 95 C VAL A 6 11.242 -0.285 -2.836 1.00 1.59 C ATOM 96 O VAL A 6 11.132 -1.417 -3.309 1.00 2.17 O ATOM 97 CB VAL A 6 13.615 -0.570 -2.098 1.00 2.51 C ATOM 98 CG1 VAL A 6 14.034 -0.103 -3.487 1.00 3.26 C ATOM 99 CG2 VAL A 6 14.661 -0.178 -1.062 1.00 3.03 C ATOM 0 H VAL A 6 12.447 -1.044 0.081 1.00 1.55 H new ATOM 0 HA VAL A 6 12.335 1.089 -1.604 1.00 1.78 H new ATOM 0 HB VAL A 6 13.537 -1.657 -2.113 1.00 2.51 H new ATOM 0 HG11 VAL A 6 15.009 -0.523 -3.733 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.300 -0.437 -4.220 1.00 3.26 H new ATOM 0 HG13 VAL A 6 14.093 0.985 -3.502 1.00 3.26 H new ATOM 0 HG21 VAL A 6 15.627 -0.596 -1.344 1.00 3.03 H new ATOM 0 HG22 VAL A 6 14.736 0.908 -1.013 1.00 3.03 H new ATOM 0 HG23 VAL A 6 14.369 -0.566 -0.086 1.00 3.03 H new ATOM 109 N ALA A 7 10.523 0.753 -3.249 1.00 1.19 N ATOM 110 CA ALA A 7 9.527 0.650 -4.309 1.00 1.43 C ATOM 111 C ALA A 7 8.279 -0.087 -3.835 1.00 1.25 C ATOM 112 O ALA A 7 7.162 0.413 -3.980 1.00 1.76 O ATOM 113 CB ALA A 7 10.116 -0.031 -5.536 1.00 1.84 C ATOM 0 H ALA A 7 10.615 1.691 -2.858 1.00 1.19 H new ATOM 0 HA ALA A 7 9.231 1.663 -4.582 1.00 1.43 H new ATOM 0 HB1 ALA A 7 9.356 -0.098 -6.315 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.962 0.550 -5.903 1.00 1.84 H new ATOM 0 HB3 ALA A 7 10.452 -1.033 -5.270 1.00 1.84 H new ATOM 119 N ASP A 8 8.462 -1.271 -3.266 1.00 0.98 N ATOM 120 CA ASP A 8 7.336 -2.058 -2.779 1.00 1.22 C ATOM 121 C ASP A 8 6.449 -1.188 -1.896 1.00 1.07 C ATOM 122 O ASP A 8 5.224 -1.204 -2.009 1.00 1.30 O ATOM 123 CB ASP A 8 7.831 -3.276 -1.994 1.00 1.48 C ATOM 124 CG ASP A 8 6.752 -4.328 -1.783 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.051 -5.357 -1.143 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.617 -4.129 -2.259 1.00 2.85 O ATOM 0 H ASP A 8 9.374 -1.706 -3.130 1.00 0.98 H new ATOM 0 HA ASP A 8 6.758 -2.413 -3.632 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.670 -3.726 -2.524 1.00 1.48 H new ATOM 0 HB3 ASP A 8 8.205 -2.948 -1.024 1.00 1.48 H new ATOM 131 N LYS A 9 7.087 -0.403 -1.031 1.00 0.92 N ATOM 132 CA LYS A 9 6.363 0.492 -0.140 1.00 1.12 C ATOM 133 C LYS A 9 5.341 1.294 -0.931 1.00 1.02 C ATOM 134 O LYS A 9 4.210 1.501 -0.485 1.00 1.60 O ATOM 135 CB LYS A 9 7.335 1.440 0.573 1.00 1.40 C ATOM 136 CG LYS A 9 6.696 2.249 1.691 1.00 2.18 C ATOM 137 CD LYS A 9 6.258 1.358 2.843 1.00 2.82 C ATOM 138 CE LYS A 9 5.650 2.164 3.979 1.00 3.48 C ATOM 139 NZ LYS A 9 5.253 1.296 5.121 1.00 4.01 N ATOM 0 H LYS A 9 8.101 -0.370 -0.930 1.00 0.92 H new ATOM 0 HA LYS A 9 5.846 -0.105 0.611 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.159 0.858 0.984 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.763 2.125 -0.159 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.405 2.993 2.054 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.835 2.792 1.302 1.00 2.18 H new ATOM 0 HD2 LYS A 9 5.531 0.630 2.484 1.00 2.82 H new ATOM 0 HD3 LYS A 9 7.115 0.796 3.214 1.00 2.82 H new ATOM 0 HE2 LYS A 9 6.368 2.909 4.321 1.00 3.48 H new ATOM 0 HE3 LYS A 9 4.778 2.706 3.614 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 4.843 1.882 5.876 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 4.549 0.601 4.800 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 6.090 0.798 5.486 1.00 4.01 H new ATOM 153 N VAL A 10 5.744 1.725 -2.122 1.00 0.73 N ATOM 154 CA VAL A 10 4.863 2.483 -2.993 1.00 0.90 C ATOM 155 C VAL A 10 3.635 1.652 -3.322 1.00 0.94 C ATOM 156 O VAL A 10 2.513 2.158 -3.345 1.00 1.11 O ATOM 157 CB VAL A 10 5.565 2.900 -4.303 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.635 3.739 -5.168 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.853 3.654 -4.004 1.00 1.71 C ATOM 0 H VAL A 10 6.676 1.561 -2.503 1.00 0.73 H new ATOM 0 HA VAL A 10 4.576 3.391 -2.464 1.00 0.90 H new ATOM 0 HB VAL A 10 5.820 1.997 -4.858 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.149 4.022 -6.086 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.746 3.159 -5.414 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.343 4.637 -4.624 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.333 3.939 -4.940 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.625 4.549 -3.426 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.525 3.014 -3.432 1.00 1.71 H new ATOM 169 N LEU A 11 3.853 0.366 -3.553 1.00 1.01 N ATOM 170 CA LEU A 11 2.762 -0.541 -3.857 1.00 1.36 C ATOM 171 C LEU A 11 1.863 -0.695 -2.636 1.00 1.43 C ATOM 172 O LEU A 11 0.640 -0.683 -2.751 1.00 1.92 O ATOM 173 CB LEU A 11 3.291 -1.905 -4.311 1.00 1.65 C ATOM 174 CG LEU A 11 2.215 -2.921 -4.707 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.279 -2.334 -5.756 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.857 -4.202 -5.223 1.00 2.62 C ATOM 0 H LEU A 11 4.775 -0.070 -3.535 1.00 1.01 H new ATOM 0 HA LEU A 11 2.180 -0.120 -4.677 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.957 -1.754 -5.161 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.892 -2.330 -3.507 1.00 1.65 H new ATOM 0 HG LEU A 11 1.628 -3.160 -3.821 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.523 -3.072 -6.023 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.793 -1.446 -5.353 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.851 -2.064 -6.644 1.00 2.69 H new ATOM 0 HD21 LEU A 11 2.079 -4.913 -5.500 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.469 -3.976 -6.096 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.483 -4.635 -4.443 1.00 2.62 H new ATOM 188 N LEU A 12 2.478 -0.820 -1.463 1.00 1.31 N ATOM 189 CA LEU A 12 1.721 -0.957 -0.223 1.00 1.58 C ATOM 190 C LEU A 12 0.803 0.244 -0.016 1.00 1.48 C ATOM 191 O LEU A 12 -0.406 0.091 0.168 1.00 1.77 O ATOM 192 CB LEU A 12 2.656 -1.096 0.984 1.00 1.75 C ATOM 193 CG LEU A 12 3.268 -2.485 1.197 1.00 2.21 C ATOM 194 CD1 LEU A 12 4.182 -2.865 0.043 1.00 2.77 C ATOM 195 CD2 LEU A 12 4.026 -2.533 2.516 1.00 2.77 C ATOM 0 H LEU A 12 3.491 -0.829 -1.345 1.00 1.31 H new ATOM 0 HA LEU A 12 1.118 -1.861 -0.307 1.00 1.58 H new ATOM 0 HB2 LEU A 12 3.467 -0.375 0.877 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.102 -0.822 1.882 1.00 1.75 H new ATOM 0 HG LEU A 12 2.455 -3.210 1.233 1.00 2.21 H new ATOM 0 HD11 LEU A 12 4.602 -3.855 0.222 1.00 2.77 H new ATOM 0 HD12 LEU A 12 3.611 -2.875 -0.885 1.00 2.77 H new ATOM 0 HD13 LEU A 12 4.990 -2.138 -0.036 1.00 2.77 H new ATOM 0 HD21 LEU A 12 4.455 -3.526 2.653 1.00 2.77 H new ATOM 0 HD22 LEU A 12 4.825 -1.791 2.504 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.342 -2.317 3.337 1.00 2.77 H new ATOM 207 N LEU A 13 1.380 1.440 -0.050 1.00 1.19 N ATOM 208 CA LEU A 13 0.605 2.660 0.140 1.00 1.27 C ATOM 209 C LEU A 13 -0.394 2.844 -0.998 1.00 1.16 C ATOM 210 O LEU A 13 -1.545 3.215 -0.771 1.00 1.51 O ATOM 211 CB LEU A 13 1.530 3.881 0.266 1.00 1.35 C ATOM 212 CG LEU A 13 2.374 4.220 -0.968 1.00 1.75 C ATOM 213 CD1 LEU A 13 1.535 4.917 -2.033 1.00 2.27 C ATOM 214 CD2 LEU A 13 3.567 5.084 -0.576 1.00 2.26 C ATOM 0 H LEU A 13 2.377 1.590 -0.207 1.00 1.19 H new ATOM 0 HA LEU A 13 0.045 2.568 1.070 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.919 4.750 0.513 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.203 3.715 1.107 1.00 1.35 H new ATOM 0 HG LEU A 13 2.744 3.286 -1.391 1.00 1.75 H new ATOM 0 HD11 LEU A 13 2.160 5.145 -2.896 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.719 4.263 -2.339 1.00 2.27 H new ATOM 0 HD13 LEU A 13 1.126 5.842 -1.626 1.00 2.27 H new ATOM 0 HD21 LEU A 13 4.156 5.316 -1.464 1.00 2.26 H new ATOM 0 HD22 LEU A 13 3.212 6.010 -0.124 1.00 2.26 H new ATOM 0 HD23 LEU A 13 4.187 4.545 0.140 1.00 2.26 H new ATOM 226 N LYS A 14 0.045 2.574 -2.220 1.00 1.02 N ATOM 227 CA LYS A 14 -0.829 2.708 -3.381 1.00 1.30 C ATOM 228 C LYS A 14 -1.976 1.708 -3.301 1.00 1.38 C ATOM 229 O LYS A 14 -3.110 2.009 -3.674 1.00 1.81 O ATOM 230 CB LYS A 14 -0.041 2.503 -4.677 1.00 1.67 C ATOM 231 CG LYS A 14 -0.873 2.696 -5.938 1.00 2.27 C ATOM 232 CD LYS A 14 -1.548 4.063 -5.971 1.00 2.79 C ATOM 233 CE LYS A 14 -0.539 5.197 -5.855 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.191 6.532 -5.929 1.00 3.82 N ATOM 0 H LYS A 14 0.993 2.263 -2.434 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.242 3.717 -3.382 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.797 3.199 -4.696 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.380 1.497 -4.681 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.235 2.585 -6.814 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.631 1.915 -5.995 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.108 4.169 -6.900 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -2.268 4.132 -5.155 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.001 5.108 -4.911 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.199 5.109 -6.653 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -0.469 7.276 -5.846 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.684 6.628 -6.840 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -1.877 6.627 -5.153 1.00 3.82 H new ATOM 248 N GLN A 15 -1.665 0.519 -2.810 1.00 1.34 N ATOM 249 CA GLN A 15 -2.651 -0.541 -2.665 1.00 1.58 C ATOM 250 C GLN A 15 -3.564 -0.253 -1.481 1.00 1.07 C ATOM 251 O GLN A 15 -4.720 -0.677 -1.455 1.00 1.07 O ATOM 252 CB GLN A 15 -1.952 -1.891 -2.480 1.00 2.44 C ATOM 253 CG GLN A 15 -2.907 -3.068 -2.372 1.00 3.03 C ATOM 254 CD GLN A 15 -2.182 -4.394 -2.268 1.00 3.39 C ATOM 255 OE1 GLN A 15 -1.425 -4.629 -1.329 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.405 -5.269 -3.238 1.00 3.48 N ATOM 0 H GLN A 15 -0.727 0.262 -2.502 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.257 -0.582 -3.570 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.278 -2.058 -3.320 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.337 -1.851 -1.581 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.544 -2.936 -1.497 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.561 -3.082 -3.244 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -3.041 -5.035 -4.000 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -1.940 -6.177 -3.223 1.00 3.48 H new ATOM 265 N LEU A 16 -3.032 0.465 -0.500 1.00 1.29 N ATOM 266 CA LEU A 16 -3.782 0.813 0.701 1.00 1.69 C ATOM 267 C LEU A 16 -5.236 1.137 0.359 1.00 1.44 C ATOM 268 O LEU A 16 -6.157 0.525 0.892 1.00 1.64 O ATOM 269 CB LEU A 16 -3.117 2.003 1.403 1.00 2.52 C ATOM 270 CG LEU A 16 -3.626 2.311 2.816 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.774 3.397 3.458 1.00 4.10 C ATOM 272 CD2 LEU A 16 -5.089 2.733 2.789 1.00 3.88 C ATOM 0 H LEU A 16 -2.076 0.820 -0.513 1.00 1.29 H new ATOM 0 HA LEU A 16 -3.778 -0.044 1.375 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.044 1.817 1.456 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.257 2.890 0.785 1.00 2.52 H new ATOM 0 HG LEU A 16 -3.547 1.402 3.412 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -3.146 3.606 4.461 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -1.739 3.060 3.518 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.826 4.304 2.855 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -5.425 2.946 3.804 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -5.198 3.627 2.176 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -5.692 1.928 2.368 1.00 3.88 H new ATOM 284 N ARG A 17 -5.441 2.088 -0.546 1.00 1.58 N ATOM 285 CA ARG A 17 -6.793 2.461 -0.947 1.00 2.19 C ATOM 286 C ARG A 17 -7.570 1.238 -1.427 1.00 1.89 C ATOM 287 O ARG A 17 -8.737 1.058 -1.092 1.00 2.35 O ATOM 288 CB ARG A 17 -6.760 3.527 -2.048 1.00 2.89 C ATOM 289 CG ARG A 17 -6.001 3.100 -3.294 1.00 3.35 C ATOM 290 CD ARG A 17 -6.095 4.146 -4.395 1.00 4.06 C ATOM 291 NE ARG A 17 -5.323 3.767 -5.579 1.00 4.71 N ATOM 292 CZ ARG A 17 -5.336 4.446 -6.723 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.108 5.511 -6.847 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.591 4.053 -7.747 1.00 6.32 N ATOM 0 H ARG A 17 -4.698 2.609 -1.011 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.298 2.877 -0.075 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -7.783 3.780 -2.326 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.304 4.433 -1.649 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.954 2.929 -3.042 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.400 2.153 -3.657 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -7.139 4.287 -4.673 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -5.734 5.103 -4.018 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.740 2.932 -5.524 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -6.692 5.811 -6.067 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -6.120 6.033 -7.723 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.002 3.225 -7.661 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -4.607 4.579 -8.621 1.00 6.32 H new ATOM 308 N ILE A 18 -6.911 0.392 -2.206 1.00 1.49 N ATOM 309 CA ILE A 18 -7.543 -0.814 -2.725 1.00 1.87 C ATOM 310 C ILE A 18 -8.088 -1.670 -1.587 1.00 1.67 C ATOM 311 O ILE A 18 -9.082 -2.378 -1.748 1.00 2.25 O ATOM 312 CB ILE A 18 -6.557 -1.654 -3.564 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.893 -0.783 -4.637 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.277 -2.836 -4.203 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.883 -1.524 -5.486 1.00 3.38 C ATOM 0 H ILE A 18 -5.940 0.518 -2.493 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.364 -0.495 -3.367 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.780 -2.040 -2.905 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.665 -0.370 -5.286 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.399 0.059 -4.153 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.568 -3.419 -4.791 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.706 -3.466 -3.423 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.073 -2.470 -4.852 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.456 -0.842 -6.222 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.089 -1.914 -4.849 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.375 -2.350 -5.999 1.00 3.38 H new ATOM 327 N MET A 19 -7.423 -1.602 -0.440 1.00 1.23 N ATOM 328 CA MET A 19 -7.825 -2.374 0.731 1.00 1.79 C ATOM 329 C MET A 19 -9.250 -2.038 1.162 1.00 2.13 C ATOM 330 O MET A 19 -9.991 -2.913 1.612 1.00 2.78 O ATOM 331 CB MET A 19 -6.867 -2.121 1.896 1.00 2.11 C ATOM 332 CG MET A 19 -5.409 -2.403 1.569 1.00 2.73 C ATOM 333 SD MET A 19 -4.302 -2.007 2.936 1.00 3.57 S ATOM 334 CE MET A 19 -2.711 -2.392 2.207 1.00 4.32 C ATOM 0 H MET A 19 -6.600 -1.018 -0.295 1.00 1.23 H new ATOM 0 HA MET A 19 -7.788 -3.427 0.453 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.963 -1.083 2.214 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.166 -2.742 2.741 1.00 2.11 H new ATOM 0 HG2 MET A 19 -5.296 -3.455 1.308 1.00 2.73 H new ATOM 0 HG3 MET A 19 -5.119 -1.824 0.692 1.00 2.73 H new ATOM 0 HE1 MET A 19 -1.929 -1.842 2.730 1.00 4.32 H new ATOM 0 HE2 MET A 19 -2.521 -3.462 2.292 1.00 4.32 H new ATOM 0 HE3 MET A 19 -2.714 -2.106 1.155 1.00 4.32 H new ATOM 344 N ARG A 20 -9.628 -0.767 1.043 1.00 2.15 N ATOM 345 CA ARG A 20 -10.962 -0.333 1.446 1.00 2.94 C ATOM 346 C ARG A 20 -11.221 1.103 0.995 1.00 3.25 C ATOM 347 O ARG A 20 -11.647 1.944 1.787 1.00 3.90 O ATOM 348 CB ARG A 20 -11.094 -0.429 2.972 1.00 3.50 C ATOM 349 CG ARG A 20 -12.527 -0.514 3.481 1.00 4.14 C ATOM 350 CD ARG A 20 -13.100 -1.916 3.314 1.00 5.00 C ATOM 351 NE ARG A 20 -13.622 -2.161 1.970 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.967 -3.360 1.516 1.00 6.35 C ATOM 353 NH1 ARG A 20 -13.784 -4.437 2.264 1.00 6.73 N ATOM 354 NH2 ARG A 20 -14.508 -3.479 0.315 1.00 7.07 N ATOM 0 H ARG A 20 -9.034 -0.025 0.673 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.699 -0.982 0.973 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.548 -1.307 3.316 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.614 0.441 3.420 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.557 -0.231 4.533 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -13.148 0.200 2.941 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.324 -2.649 3.536 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -13.898 -2.066 4.041 1.00 5.00 H new ATOM 0 HE ARG A 20 -13.727 -1.363 1.344 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -13.376 -4.348 3.195 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -14.051 -5.355 1.910 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -14.659 -2.651 -0.260 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -14.774 -4.399 -0.036 1.00 7.07 H new ATOM 368 N LEU A 21 -10.947 1.383 -0.275 1.00 3.12 N ATOM 369 CA LEU A 21 -11.135 2.724 -0.825 1.00 3.84 C ATOM 370 C LEU A 21 -12.454 3.330 -0.358 1.00 4.24 C ATOM 371 O LEU A 21 -12.523 4.517 -0.041 1.00 5.01 O ATOM 372 CB LEU A 21 -11.081 2.708 -2.358 1.00 4.12 C ATOM 373 CG LEU A 21 -12.007 1.696 -3.048 1.00 4.38 C ATOM 374 CD1 LEU A 21 -12.368 2.177 -4.447 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.343 0.325 -3.120 1.00 4.86 C ATOM 0 H LEU A 21 -10.594 0.700 -0.945 1.00 3.12 H new ATOM 0 HA LEU A 21 -10.317 3.343 -0.456 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.328 3.705 -2.722 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.056 2.502 -2.665 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.920 1.609 -2.459 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.025 1.449 -4.924 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -12.878 3.138 -4.381 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -11.460 2.289 -5.039 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -12.014 -0.379 -3.612 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.415 0.399 -3.688 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.124 -0.027 -2.112 1.00 4.86 H new ATOM 387 N LEU A 22 -13.491 2.507 -0.313 1.00 4.08 N ATOM 388 CA LEU A 22 -14.807 2.954 0.125 1.00 4.88 C ATOM 389 C LEU A 22 -15.729 1.762 0.334 1.00 5.28 C ATOM 390 O LEU A 22 -16.097 1.070 -0.614 1.00 6.01 O ATOM 391 CB LEU A 22 -15.418 3.921 -0.893 1.00 5.46 C ATOM 392 CG LEU A 22 -16.839 4.397 -0.570 1.00 6.32 C ATOM 393 CD1 LEU A 22 -16.881 5.093 0.784 1.00 6.78 C ATOM 394 CD2 LEU A 22 -17.352 5.322 -1.665 1.00 7.00 C ATOM 0 H LEU A 22 -13.447 1.522 -0.575 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.690 3.479 1.073 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -14.770 4.793 -0.976 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -15.427 3.437 -1.870 1.00 5.46 H new ATOM 0 HG LEU A 22 -17.490 3.524 -0.523 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -17.899 5.422 0.992 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -16.558 4.399 1.560 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -16.216 5.957 0.770 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -18.362 5.651 -1.420 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -16.697 6.190 -1.745 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -17.365 4.789 -2.616 1.00 7.00 H new ATOM 406 N THR A 23 -16.096 1.535 1.585 1.00 5.18 N ATOM 407 CA THR A 23 -16.975 0.434 1.953 1.00 5.93 C ATOM 408 C THR A 23 -17.521 0.666 3.355 1.00 6.53 C ATOM 409 O THR A 23 -18.718 0.525 3.600 1.00 6.88 O ATOM 410 CB THR A 23 -16.232 -0.921 1.912 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.607 -1.107 0.631 1.00 6.08 O ATOM 412 CG2 THR A 23 -17.188 -2.076 2.186 1.00 6.65 C ATOM 0 H THR A 23 -15.794 2.107 2.374 1.00 5.18 H new ATOM 0 HA THR A 23 -17.791 0.398 1.231 1.00 5.93 H new ATOM 0 HB THR A 23 -15.468 -0.909 2.689 1.00 6.18 H new ATOM 0 HG1 THR A 23 -16.020 -0.508 -0.025 1.00 6.08 H new ATOM 0 HG21 THR A 23 -16.640 -3.018 2.151 1.00 6.65 H new ATOM 0 HG22 THR A 23 -17.635 -1.952 3.172 1.00 6.65 H new ATOM 0 HG23 THR A 23 -17.974 -2.085 1.430 1.00 6.65 H new ATOM 420 N ARG A 24 -16.631 1.049 4.267 1.00 6.98 N ATOM 421 CA ARG A 24 -17.022 1.332 5.639 1.00 7.85 C ATOM 422 C ARG A 24 -17.793 2.645 5.714 1.00 8.62 C ATOM 423 O ARG A 24 -17.402 3.636 5.096 1.00 9.31 O ATOM 424 CB ARG A 24 -15.795 1.406 6.551 1.00 8.36 C ATOM 425 CG ARG A 24 -16.123 1.913 7.947 1.00 8.60 C ATOM 426 CD ARG A 24 -14.907 1.904 8.861 1.00 9.15 C ATOM 427 NE ARG A 24 -15.205 2.497 10.163 1.00 9.58 N ATOM 428 CZ ARG A 24 -16.127 2.030 11.000 1.00 10.04 C ATOM 429 NH1 ARG A 24 -16.802 0.931 10.701 1.00 10.14 N ATOM 430 NH2 ARG A 24 -16.365 2.657 12.140 1.00 10.63 N ATOM 0 H ARG A 24 -15.636 1.169 4.078 1.00 6.98 H new ATOM 0 HA ARG A 24 -17.664 0.519 5.978 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -15.345 0.416 6.626 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.051 2.061 6.098 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.518 2.927 7.880 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -16.907 1.293 8.382 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -14.563 0.879 8.998 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -14.093 2.453 8.389 1.00 9.15 H new ATOM 0 HE ARG A 24 -14.673 3.320 10.447 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -16.616 0.440 9.827 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -17.508 0.575 11.345 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -15.841 3.499 12.378 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -17.072 2.298 12.781 1.00 10.63 H new ATOM 444 N LEU A 25 -18.877 2.642 6.476 1.00 8.76 N ATOM 445 CA LEU A 25 -19.707 3.823 6.648 1.00 9.72 C ATOM 446 C LEU A 25 -20.751 3.568 7.730 1.00 10.28 C ATOM 447 O LEU A 25 -21.659 4.407 7.896 1.00 10.67 O ATOM 448 CB LEU A 25 -20.375 4.208 5.317 1.00 10.09 C ATOM 449 CG LEU A 25 -21.129 3.080 4.603 1.00 10.22 C ATOM 450 CD1 LEU A 25 -22.343 2.638 5.407 1.00 10.59 C ATOM 451 CD2 LEU A 25 -21.543 3.520 3.204 1.00 10.43 C ATOM 452 OXT LEU A 25 -20.641 2.522 8.410 1.00 10.54 O ATOM 0 H LEU A 25 -19.204 1.824 6.990 1.00 8.76 H new ATOM 0 HA LEU A 25 -19.080 4.658 6.962 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -21.072 5.025 5.504 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -19.608 4.591 4.644 1.00 10.09 H new ATOM 0 HG LEU A 25 -20.457 2.226 4.515 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -22.859 1.837 4.877 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -22.021 2.278 6.384 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -23.020 3.482 5.537 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -22.077 2.708 2.710 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -22.193 4.392 3.274 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -20.655 3.775 2.625 1.00 10.43 H new TER 464 LEU A 25