USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 GLY N :NH3+ -127:sc= 0.0985 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -120:sc= 1.05 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= 0.0359 (180deg=-1.01!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 90:sc= 1.06 USER MOD Single : A 24 SER OG : rot 114:sc= 1.13 USER MOD Single : A 27 SER OG : rot -72:sc= 1.23 USER MOD Single : A 28 SER OG : rot 45:sc= 1.22 USER MOD Single : A 29 SER OG : rot -122:sc= 1.02 USER MOD Single : A 32 GLN : amide:sc= 1.05 K(o=1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.945 14.335 -4.452 1.00 1.02 N ATOM 2 CA GLY A 1 2.163 14.998 -3.126 1.00 0.82 C ATOM 3 C GLY A 1 1.233 16.210 -2.994 1.00 0.78 C ATOM 4 O GLY A 1 0.325 16.384 -3.781 1.00 0.82 O ATOM 0 H1 GLY A 1 1.755 13.323 -4.307 1.00 1.02 H new ATOM 0 H2 GLY A 1 1.133 14.774 -4.931 1.00 1.02 H new ATOM 0 H3 GLY A 1 2.795 14.447 -5.040 1.00 1.02 H new ATOM 0 HA2 GLY A 1 1.971 14.291 -2.319 1.00 0.82 H new ATOM 0 HA3 GLY A 1 3.202 15.313 -3.033 1.00 0.82 H new ATOM 10 N PHE A 2 1.463 17.056 -2.018 1.00 0.74 N ATOM 11 CA PHE A 2 0.613 18.259 -1.843 1.00 0.76 C ATOM 12 C PHE A 2 1.415 19.298 -1.077 1.00 0.80 C ATOM 13 O PHE A 2 1.645 20.389 -1.557 1.00 0.91 O ATOM 14 CB PHE A 2 -0.603 17.812 -1.017 1.00 0.66 C ATOM 15 CG PHE A 2 -1.644 18.918 -0.972 1.00 0.74 C ATOM 16 CD1 PHE A 2 -1.428 20.142 -1.625 1.00 0.87 C ATOM 17 CD2 PHE A 2 -2.831 18.708 -0.265 1.00 0.73 C ATOM 18 CE1 PHE A 2 -2.401 21.148 -1.568 1.00 0.96 C ATOM 19 CE2 PHE A 2 -3.804 19.714 -0.208 1.00 0.85 C ATOM 20 CZ PHE A 2 -3.589 20.933 -0.861 1.00 0.95 C ATOM 0 H PHE A 2 2.212 16.957 -1.333 1.00 0.74 H new ATOM 0 HA PHE A 2 0.295 18.689 -2.793 1.00 0.76 H new ATOM 0 HB2 PHE A 2 -1.037 16.912 -1.453 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.290 17.556 -0.005 1.00 0.66 H new ATOM 0 HD1 PHE A 2 -0.511 20.308 -2.171 1.00 0.87 H new ATOM 0 HD2 PHE A 2 -2.999 17.768 0.239 1.00 0.73 H new ATOM 0 HE1 PHE A 2 -2.234 22.090 -2.070 1.00 0.96 H new ATOM 0 HE2 PHE A 2 -4.720 19.549 0.340 1.00 0.85 H new ATOM 0 HZ PHE A 2 -4.340 21.708 -0.819 1.00 0.95 H new ATOM 30 N PHE A 3 1.830 18.974 0.124 1.00 0.74 N ATOM 31 CA PHE A 3 2.589 19.961 0.904 1.00 0.80 C ATOM 32 C PHE A 3 3.650 19.314 1.804 1.00 0.76 C ATOM 33 O PHE A 3 4.725 19.853 1.971 1.00 0.86 O ATOM 34 CB PHE A 3 1.521 20.645 1.735 1.00 0.80 C ATOM 35 CG PHE A 3 0.724 19.640 2.511 1.00 0.68 C ATOM 36 CD1 PHE A 3 -0.338 18.994 1.893 1.00 0.64 C ATOM 37 CD2 PHE A 3 1.054 19.350 3.830 1.00 0.64 C ATOM 38 CE1 PHE A 3 -1.077 18.047 2.585 1.00 0.55 C ATOM 39 CE2 PHE A 3 0.313 18.406 4.534 1.00 0.55 C ATOM 40 CZ PHE A 3 -0.757 17.749 3.904 1.00 0.51 C ATOM 0 H PHE A 3 1.671 18.076 0.581 1.00 0.74 H new ATOM 0 HA PHE A 3 3.150 20.642 0.264 1.00 0.80 H new ATOM 0 HB2 PHE A 3 1.986 21.354 2.420 1.00 0.80 H new ATOM 0 HB3 PHE A 3 0.859 21.217 1.085 1.00 0.80 H new ATOM 0 HD1 PHE A 3 -0.589 19.230 0.870 1.00 0.64 H new ATOM 0 HD2 PHE A 3 1.882 19.855 4.306 1.00 0.64 H new ATOM 0 HE1 PHE A 3 -1.899 17.542 2.100 1.00 0.55 H new ATOM 0 HE2 PHE A 3 0.559 18.179 5.561 1.00 0.55 H new ATOM 0 HZ PHE A 3 -1.331 17.012 4.445 1.00 0.51 H new ATOM 50 N ALA A 4 3.352 18.189 2.416 1.00 0.64 N ATOM 51 CA ALA A 4 4.355 17.569 3.332 1.00 0.63 C ATOM 52 C ALA A 4 3.909 16.192 3.835 1.00 0.52 C ATOM 53 O ALA A 4 4.611 15.210 3.701 1.00 0.56 O ATOM 54 CB ALA A 4 4.394 18.544 4.504 1.00 0.66 C ATOM 0 H ALA A 4 2.471 17.683 2.321 1.00 0.64 H new ATOM 0 HA ALA A 4 5.313 17.410 2.838 1.00 0.63 H new ATOM 0 HB1 ALA A 4 5.105 18.189 5.249 1.00 0.66 H new ATOM 0 HB2 ALA A 4 4.702 19.528 4.149 1.00 0.66 H new ATOM 0 HB3 ALA A 4 3.403 18.614 4.952 1.00 0.66 H new ATOM 60 N LEU A 5 2.748 16.122 4.424 1.00 0.43 N ATOM 61 CA LEU A 5 2.249 14.837 4.959 1.00 0.34 C ATOM 62 C LEU A 5 1.126 14.304 4.083 1.00 0.29 C ATOM 63 O LEU A 5 0.605 13.249 4.349 1.00 0.26 O ATOM 64 CB LEU A 5 1.737 15.157 6.365 1.00 0.35 C ATOM 65 CG LEU A 5 0.368 15.831 6.264 1.00 0.37 C ATOM 66 CD1 LEU A 5 -0.732 14.776 6.396 1.00 0.35 C ATOM 67 CD2 LEU A 5 0.223 16.851 7.392 1.00 0.49 C ATOM 0 H LEU A 5 2.120 16.915 4.556 1.00 0.43 H new ATOM 0 HA LEU A 5 3.024 14.071 4.979 1.00 0.34 H new ATOM 0 HB2 LEU A 5 1.662 14.243 6.954 1.00 0.35 H new ATOM 0 HB3 LEU A 5 2.440 15.812 6.880 1.00 0.35 H new ATOM 0 HG LEU A 5 0.280 16.332 5.300 1.00 0.37 H new ATOM 0 HD11 LEU A 5 -1.708 15.257 6.324 1.00 0.35 H new ATOM 0 HD12 LEU A 5 -0.629 14.042 5.597 1.00 0.35 H new ATOM 0 HD13 LEU A 5 -0.644 14.277 7.361 1.00 0.35 H new ATOM 0 HD21 LEU A 5 -0.752 17.334 7.323 1.00 0.49 H new ATOM 0 HD22 LEU A 5 0.310 16.345 8.354 1.00 0.49 H new ATOM 0 HD23 LEU A 5 1.007 17.603 7.305 1.00 0.49 H new ATOM 79 N ILE A 6 0.739 15.017 3.042 1.00 0.33 N ATOM 80 CA ILE A 6 -0.360 14.503 2.157 1.00 0.31 C ATOM 81 C ILE A 6 -0.294 12.957 1.979 1.00 0.29 C ATOM 82 O ILE A 6 -1.325 12.315 2.041 1.00 0.27 O ATOM 83 CB ILE A 6 -0.207 15.249 0.820 1.00 0.42 C ATOM 84 CG1 ILE A 6 -0.997 14.518 -0.283 1.00 0.45 C ATOM 85 CG2 ILE A 6 1.271 15.389 0.428 1.00 0.51 C ATOM 86 CD1 ILE A 6 -0.177 13.370 -0.891 1.00 0.51 C ATOM 0 H ILE A 6 1.132 15.919 2.772 1.00 0.33 H new ATOM 0 HA ILE A 6 -1.339 14.688 2.598 1.00 0.31 H new ATOM 0 HB ILE A 6 -0.613 16.254 0.938 1.00 0.42 H new ATOM 0 HG12 ILE A 6 -1.925 14.125 0.132 1.00 0.45 H new ATOM 0 HG13 ILE A 6 -1.272 15.225 -1.066 1.00 0.45 H new ATOM 0 HG21 ILE A 6 1.347 15.920 -0.521 1.00 0.51 H new ATOM 0 HG22 ILE A 6 1.801 15.947 1.200 1.00 0.51 H new ATOM 0 HG23 ILE A 6 1.716 14.399 0.326 1.00 0.51 H new ATOM 0 HD11 ILE A 6 -0.763 12.875 -1.666 1.00 0.51 H new ATOM 0 HD12 ILE A 6 0.739 13.768 -1.328 1.00 0.51 H new ATOM 0 HD13 ILE A 6 0.076 12.651 -0.112 1.00 0.51 H new ATOM 98 N PRO A 7 0.896 12.380 1.795 1.00 0.38 N ATOM 99 CA PRO A 7 0.982 10.896 1.653 1.00 0.45 C ATOM 100 C PRO A 7 0.609 10.193 2.977 1.00 0.42 C ATOM 101 O PRO A 7 0.305 9.015 2.990 1.00 0.49 O ATOM 102 CB PRO A 7 2.445 10.649 1.291 1.00 0.57 C ATOM 103 CG PRO A 7 3.171 11.833 1.833 1.00 0.54 C ATOM 104 CD PRO A 7 2.234 12.999 1.694 1.00 0.46 C ATOM 0 HA PRO A 7 0.293 10.502 0.906 1.00 0.45 H new ATOM 0 HB2 PRO A 7 2.812 9.723 1.733 1.00 0.57 H new ATOM 0 HB3 PRO A 7 2.577 10.562 0.213 1.00 0.57 H new ATOM 0 HG2 PRO A 7 3.446 11.677 2.876 1.00 0.54 H new ATOM 0 HG3 PRO A 7 4.095 12.009 1.282 1.00 0.54 H new ATOM 0 HD2 PRO A 7 2.394 13.739 2.478 1.00 0.46 H new ATOM 0 HD3 PRO A 7 2.369 13.511 0.741 1.00 0.46 H new ATOM 112 N LYS A 8 0.608 10.904 4.084 1.00 0.35 N ATOM 113 CA LYS A 8 0.222 10.268 5.387 1.00 0.36 C ATOM 114 C LYS A 8 -1.258 10.523 5.665 1.00 0.31 C ATOM 115 O LYS A 8 -1.910 9.756 6.345 1.00 0.34 O ATOM 116 CB LYS A 8 1.066 10.953 6.453 1.00 0.38 C ATOM 117 CG LYS A 8 2.358 10.169 6.696 1.00 0.48 C ATOM 118 CD LYS A 8 3.275 10.295 5.476 1.00 0.48 C ATOM 119 CE LYS A 8 3.092 9.075 4.571 1.00 0.57 C ATOM 120 NZ LYS A 8 4.255 8.193 4.882 1.00 0.69 N ATOM 0 H LYS A 8 0.856 11.892 4.141 1.00 0.35 H new ATOM 0 HA LYS A 8 0.385 9.190 5.373 1.00 0.36 H new ATOM 0 HB2 LYS A 8 1.304 11.970 6.140 1.00 0.38 H new ATOM 0 HB3 LYS A 8 0.499 11.029 7.381 1.00 0.38 H new ATOM 0 HG2 LYS A 8 2.864 10.549 7.584 1.00 0.48 H new ATOM 0 HG3 LYS A 8 2.129 9.120 6.884 1.00 0.48 H new ATOM 0 HD2 LYS A 8 3.043 11.207 4.926 1.00 0.48 H new ATOM 0 HD3 LYS A 8 4.314 10.371 5.795 1.00 0.48 H new ATOM 0 HE2 LYS A 8 2.147 8.570 4.773 1.00 0.57 H new ATOM 0 HE3 LYS A 8 3.082 9.360 3.519 1.00 0.57 H new ATOM 0 HZ1 LYS A 8 4.203 7.332 4.301 1.00 0.69 H new ATOM 0 HZ2 LYS A 8 5.140 8.699 4.674 1.00 0.69 H new ATOM 0 HZ3 LYS A 8 4.234 7.933 5.889 1.00 0.69 H new ATOM 134 N ILE A 9 -1.805 11.584 5.128 1.00 0.25 N ATOM 135 CA ILE A 9 -3.253 11.853 5.350 1.00 0.24 C ATOM 136 C ILE A 9 -4.042 10.810 4.578 1.00 0.23 C ATOM 137 O ILE A 9 -5.065 10.329 5.024 1.00 0.26 O ATOM 138 CB ILE A 9 -3.512 13.281 4.840 1.00 0.26 C ATOM 139 CG1 ILE A 9 -4.577 13.943 5.722 1.00 0.35 C ATOM 140 CG2 ILE A 9 -4.001 13.268 3.387 1.00 0.25 C ATOM 141 CD1 ILE A 9 -5.712 12.950 5.994 1.00 0.42 C ATOM 0 H ILE A 9 -1.315 12.268 4.551 1.00 0.25 H new ATOM 0 HA ILE A 9 -3.554 11.789 6.396 1.00 0.24 H new ATOM 0 HB ILE A 9 -2.577 13.840 4.885 1.00 0.26 H new ATOM 0 HG12 ILE A 9 -4.133 14.269 6.662 1.00 0.35 H new ATOM 0 HG13 ILE A 9 -4.969 14.833 5.229 1.00 0.35 H new ATOM 0 HG21 ILE A 9 -4.176 14.291 3.053 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.246 12.803 2.753 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -4.929 12.701 3.321 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -6.467 13.424 6.621 1.00 0.42 H new ATOM 0 HD12 ILE A 9 -6.163 12.646 5.050 1.00 0.42 H new ATOM 0 HD13 ILE A 9 -5.314 12.073 6.505 1.00 0.42 H new ATOM 153 N ILE A 10 -3.532 10.397 3.446 1.00 0.21 N ATOM 154 CA ILE A 10 -4.224 9.330 2.697 1.00 0.23 C ATOM 155 C ILE A 10 -3.663 7.974 3.155 1.00 0.24 C ATOM 156 O ILE A 10 -3.832 6.967 2.505 1.00 0.28 O ATOM 157 CB ILE A 10 -3.959 9.588 1.207 1.00 0.25 C ATOM 158 CG1 ILE A 10 -2.455 9.444 0.908 1.00 0.27 C ATOM 159 CG2 ILE A 10 -4.430 11.002 0.842 1.00 0.28 C ATOM 160 CD1 ILE A 10 -2.117 10.120 -0.425 1.00 0.31 C ATOM 0 H ILE A 10 -2.676 10.753 3.020 1.00 0.21 H new ATOM 0 HA ILE A 10 -5.300 9.320 2.873 1.00 0.23 H new ATOM 0 HB ILE A 10 -4.508 8.859 0.612 1.00 0.25 H new ATOM 0 HG12 ILE A 10 -1.872 9.894 1.711 1.00 0.27 H new ATOM 0 HG13 ILE A 10 -2.183 8.389 0.869 1.00 0.27 H new ATOM 0 HG21 ILE A 10 -4.242 11.186 -0.216 1.00 0.28 H new ATOM 0 HG22 ILE A 10 -5.498 11.093 1.042 1.00 0.28 H new ATOM 0 HG23 ILE A 10 -3.885 11.733 1.440 1.00 0.28 H new ATOM 0 HD11 ILE A 10 -1.051 10.013 -0.627 1.00 0.31 H new ATOM 0 HD12 ILE A 10 -2.688 9.650 -1.226 1.00 0.31 H new ATOM 0 HD13 ILE A 10 -2.371 11.179 -0.371 1.00 0.31 H new ATOM 172 N SER A 11 -3.021 7.940 4.305 1.00 0.24 N ATOM 173 CA SER A 11 -2.475 6.644 4.823 1.00 0.27 C ATOM 174 C SER A 11 -3.616 5.620 4.892 1.00 0.30 C ATOM 175 O SER A 11 -3.431 4.442 4.660 1.00 0.37 O ATOM 176 CB SER A 11 -1.920 6.966 6.215 1.00 0.28 C ATOM 177 OG SER A 11 -2.917 7.633 6.978 1.00 0.29 O ATOM 0 H SER A 11 -2.854 8.750 4.902 1.00 0.24 H new ATOM 0 HA SER A 11 -1.697 6.219 4.189 1.00 0.27 H new ATOM 0 HB2 SER A 11 -1.615 6.049 6.718 1.00 0.28 H new ATOM 0 HB3 SER A 11 -1.032 7.593 6.129 1.00 0.28 H new ATOM 0 HG SER A 11 -2.587 8.516 7.247 1.00 0.29 H new ATOM 183 N SER A 12 -4.807 6.077 5.168 1.00 0.28 N ATOM 184 CA SER A 12 -5.976 5.149 5.200 1.00 0.32 C ATOM 185 C SER A 12 -6.568 5.012 3.777 1.00 0.32 C ATOM 186 O SER A 12 -6.679 3.907 3.269 1.00 0.35 O ATOM 187 CB SER A 12 -6.976 5.778 6.177 1.00 0.34 C ATOM 188 OG SER A 12 -8.296 5.373 5.826 1.00 0.58 O ATOM 0 H SER A 12 -5.022 7.053 5.373 1.00 0.28 H new ATOM 0 HA SER A 12 -5.708 4.143 5.524 1.00 0.32 H new ATOM 0 HB2 SER A 12 -6.748 5.470 7.197 1.00 0.34 H new ATOM 0 HB3 SER A 12 -6.897 6.865 6.147 1.00 0.34 H new ATOM 0 HG SER A 12 -8.938 5.772 6.450 1.00 0.58 H new ATOM 194 N PRO A 13 -6.917 6.132 3.161 1.00 0.31 N ATOM 195 CA PRO A 13 -7.480 6.110 1.781 1.00 0.32 C ATOM 196 C PRO A 13 -6.373 6.078 0.704 1.00 0.31 C ATOM 197 O PRO A 13 -6.442 6.788 -0.281 1.00 0.34 O ATOM 198 CB PRO A 13 -8.267 7.416 1.705 1.00 0.33 C ATOM 199 CG PRO A 13 -7.621 8.337 2.698 1.00 0.31 C ATOM 200 CD PRO A 13 -6.841 7.500 3.683 1.00 0.30 C ATOM 0 HA PRO A 13 -8.085 5.223 1.594 1.00 0.32 H new ATOM 0 HB2 PRO A 13 -8.232 7.837 0.700 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.318 7.255 1.946 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -6.960 9.040 2.190 1.00 0.31 H new ATOM 0 HG3 PRO A 13 -8.377 8.927 3.216 1.00 0.31 H new ATOM 0 HD2 PRO A 13 -5.807 7.838 3.756 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.270 7.565 4.683 1.00 0.30 H new ATOM 208 N LEU A 14 -5.357 5.264 0.882 1.00 0.31 N ATOM 209 CA LEU A 14 -4.251 5.195 -0.128 1.00 0.31 C ATOM 210 C LEU A 14 -3.243 4.103 0.251 1.00 0.32 C ATOM 211 O LEU A 14 -3.010 3.167 -0.493 1.00 0.36 O ATOM 212 CB LEU A 14 -3.590 6.572 -0.042 1.00 0.28 C ATOM 213 CG LEU A 14 -3.115 7.052 -1.407 1.00 0.34 C ATOM 214 CD1 LEU A 14 -2.014 6.131 -1.935 1.00 0.44 C ATOM 215 CD2 LEU A 14 -4.282 7.074 -2.397 1.00 0.44 C ATOM 0 H LEU A 14 -5.246 4.644 1.684 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.611 4.955 -1.128 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -4.298 7.291 0.371 1.00 0.28 H new ATOM 0 HB3 LEU A 14 -2.744 6.528 0.644 1.00 0.28 H new ATOM 0 HG LEU A 14 -2.719 8.062 -1.300 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.682 6.484 -2.911 1.00 0.44 H new ATOM 0 HD12 LEU A 14 -1.173 6.135 -1.242 1.00 0.44 H new ATOM 0 HD13 LEU A 14 -2.402 5.117 -2.028 1.00 0.44 H new ATOM 0 HD21 LEU A 14 -3.928 7.419 -3.369 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.694 6.070 -2.496 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -5.056 7.749 -2.032 1.00 0.44 H new ATOM 227 N PHE A 15 -2.639 4.222 1.405 1.00 0.31 N ATOM 228 CA PHE A 15 -1.630 3.205 1.841 1.00 0.33 C ATOM 229 C PHE A 15 -2.236 1.808 1.897 1.00 0.34 C ATOM 230 O PHE A 15 -1.665 0.870 1.388 1.00 0.36 O ATOM 231 CB PHE A 15 -1.213 3.629 3.230 1.00 0.33 C ATOM 232 CG PHE A 15 0.253 3.987 3.239 1.00 0.38 C ATOM 233 CD1 PHE A 15 0.679 5.203 2.694 1.00 0.49 C ATOM 234 CD2 PHE A 15 1.187 3.099 3.783 1.00 0.53 C ATOM 235 CE1 PHE A 15 2.040 5.532 2.692 1.00 0.57 C ATOM 236 CE2 PHE A 15 2.548 3.427 3.784 1.00 0.62 C ATOM 237 CZ PHE A 15 2.976 4.643 3.238 1.00 0.57 C ATOM 0 H PHE A 15 -2.800 4.981 2.067 1.00 0.31 H new ATOM 0 HA PHE A 15 -0.794 3.160 1.143 1.00 0.33 H new ATOM 0 HB2 PHE A 15 -1.807 4.484 3.552 1.00 0.33 H new ATOM 0 HB3 PHE A 15 -1.404 2.823 3.938 1.00 0.33 H new ATOM 0 HD1 PHE A 15 -0.042 5.889 2.274 1.00 0.49 H new ATOM 0 HD2 PHE A 15 0.858 2.160 4.202 1.00 0.53 H new ATOM 0 HE1 PHE A 15 2.368 6.470 2.270 1.00 0.57 H new ATOM 0 HE2 PHE A 15 3.268 2.742 4.206 1.00 0.62 H new ATOM 0 HZ PHE A 15 4.026 4.896 3.238 1.00 0.57 H new ATOM 247 N LYS A 16 -3.388 1.653 2.508 1.00 0.34 N ATOM 248 CA LYS A 16 -4.005 0.291 2.570 1.00 0.36 C ATOM 249 C LYS A 16 -4.125 -0.293 1.150 1.00 0.36 C ATOM 250 O LYS A 16 -4.214 -1.488 0.978 1.00 0.37 O ATOM 251 CB LYS A 16 -5.372 0.472 3.246 1.00 0.37 C ATOM 252 CG LYS A 16 -6.504 0.446 2.212 1.00 0.38 C ATOM 253 CD LYS A 16 -6.356 1.646 1.277 1.00 0.37 C ATOM 254 CE LYS A 16 -7.738 2.159 0.853 1.00 0.41 C ATOM 255 NZ LYS A 16 -8.368 2.690 2.098 1.00 0.40 N ATOM 0 H LYS A 16 -3.919 2.398 2.959 1.00 0.34 H new ATOM 0 HA LYS A 16 -3.400 -0.415 3.139 1.00 0.36 H new ATOM 0 HB2 LYS A 16 -5.527 -0.319 3.980 1.00 0.37 H new ATOM 0 HB3 LYS A 16 -5.391 1.417 3.788 1.00 0.37 H new ATOM 0 HG2 LYS A 16 -6.470 -0.482 1.641 1.00 0.38 H new ATOM 0 HG3 LYS A 16 -7.472 0.477 2.713 1.00 0.38 H new ATOM 0 HD2 LYS A 16 -5.803 2.441 1.778 1.00 0.37 H new ATOM 0 HD3 LYS A 16 -5.779 1.362 0.397 1.00 0.37 H new ATOM 0 HE2 LYS A 16 -7.652 2.937 0.095 1.00 0.41 H new ATOM 0 HE3 LYS A 16 -8.338 1.358 0.421 1.00 0.41 H new ATOM 0 HZ1 LYS A 16 -9.004 3.477 1.857 1.00 0.40 H new ATOM 0 HZ2 LYS A 16 -8.912 1.934 2.561 1.00 0.40 H new ATOM 0 HZ3 LYS A 16 -7.627 3.029 2.744 1.00 0.40 H new ATOM 269 N THR A 17 -4.076 0.539 0.131 1.00 0.36 N ATOM 270 CA THR A 17 -4.125 0.019 -1.262 1.00 0.38 C ATOM 271 C THR A 17 -2.727 -0.480 -1.575 1.00 0.38 C ATOM 272 O THR A 17 -2.541 -1.549 -2.117 1.00 0.40 O ATOM 273 CB THR A 17 -4.529 1.206 -2.154 1.00 0.38 C ATOM 274 OG1 THR A 17 -5.587 0.800 -3.009 1.00 0.43 O ATOM 275 CG2 THR A 17 -3.344 1.671 -3.007 1.00 0.42 C ATOM 0 H THR A 17 -4.004 1.553 0.212 1.00 0.36 H new ATOM 0 HA THR A 17 -4.835 -0.794 -1.416 1.00 0.38 H new ATOM 0 HB THR A 17 -4.848 2.033 -1.519 1.00 0.38 H new ATOM 0 HG1 THR A 17 -5.852 1.551 -3.580 1.00 0.43 H new ATOM 0 HG21 THR A 17 -3.652 2.511 -3.630 1.00 0.42 H new ATOM 0 HG22 THR A 17 -2.527 1.982 -2.356 1.00 0.42 H new ATOM 0 HG23 THR A 17 -3.009 0.851 -3.643 1.00 0.42 H new ATOM 283 N LEU A 18 -1.734 0.267 -1.148 1.00 0.37 N ATOM 284 CA LEU A 18 -0.341 -0.187 -1.326 1.00 0.38 C ATOM 285 C LEU A 18 -0.168 -1.398 -0.421 1.00 0.39 C ATOM 286 O LEU A 18 0.483 -2.370 -0.764 1.00 0.41 O ATOM 287 CB LEU A 18 0.540 0.982 -0.864 1.00 0.38 C ATOM 288 CG LEU A 18 1.961 0.796 -1.411 1.00 0.61 C ATOM 289 CD1 LEU A 18 2.639 -0.371 -0.690 1.00 0.95 C ATOM 290 CD2 LEU A 18 1.900 0.494 -2.910 1.00 1.00 C ATOM 0 H LEU A 18 -1.841 1.170 -0.685 1.00 0.37 H new ATOM 0 HA LEU A 18 -0.083 -0.462 -2.349 1.00 0.38 H new ATOM 0 HB2 LEU A 18 0.124 1.926 -1.215 1.00 0.38 H new ATOM 0 HB3 LEU A 18 0.561 1.028 0.225 1.00 0.38 H new ATOM 0 HG LEU A 18 2.531 1.710 -1.246 1.00 0.61 H new ATOM 0 HD11 LEU A 18 3.649 -0.502 -1.080 1.00 0.95 H new ATOM 0 HD12 LEU A 18 2.687 -0.160 0.378 1.00 0.95 H new ATOM 0 HD13 LEU A 18 2.065 -1.283 -0.855 1.00 0.95 H new ATOM 0 HD21 LEU A 18 2.911 0.362 -3.296 1.00 1.00 H new ATOM 0 HD22 LEU A 18 1.327 -0.419 -3.074 1.00 1.00 H new ATOM 0 HD23 LEU A 18 1.419 1.323 -3.429 1.00 1.00 H new ATOM 302 N LEU A 19 -0.814 -1.366 0.723 1.00 0.38 N ATOM 303 CA LEU A 19 -0.745 -2.535 1.633 1.00 0.39 C ATOM 304 C LEU A 19 -1.516 -3.679 0.980 1.00 0.39 C ATOM 305 O LEU A 19 -1.050 -4.798 0.927 1.00 0.40 O ATOM 306 CB LEU A 19 -1.416 -2.110 2.931 1.00 0.40 C ATOM 307 CG LEU A 19 -0.574 -1.045 3.641 1.00 0.40 C ATOM 308 CD1 LEU A 19 -1.289 -0.595 4.916 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.788 -1.632 4.015 1.00 0.49 C ATOM 0 H LEU A 19 -1.379 -0.584 1.056 1.00 0.38 H new ATOM 0 HA LEU A 19 0.276 -2.862 1.827 1.00 0.39 H new ATOM 0 HB2 LEU A 19 -2.411 -1.717 2.722 1.00 0.40 H new ATOM 0 HB3 LEU A 19 -1.545 -2.975 3.582 1.00 0.40 H new ATOM 0 HG LEU A 19 -0.437 -0.194 2.974 1.00 0.40 H new ATOM 0 HD11 LEU A 19 -0.690 0.163 5.421 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.262 -0.176 4.659 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.425 -1.450 5.578 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.385 -0.873 4.520 1.00 0.49 H new ATOM 0 HD22 LEU A 19 0.647 -2.484 4.680 1.00 0.49 H new ATOM 0 HD23 LEU A 19 1.304 -1.958 3.112 1.00 0.49 H new ATOM 321 N SER A 20 -2.675 -3.390 0.425 1.00 0.38 N ATOM 322 CA SER A 20 -3.439 -4.455 -0.285 1.00 0.39 C ATOM 323 C SER A 20 -2.570 -4.929 -1.442 1.00 0.38 C ATOM 324 O SER A 20 -2.551 -6.096 -1.790 1.00 0.37 O ATOM 325 CB SER A 20 -4.717 -3.791 -0.803 1.00 0.40 C ATOM 326 OG SER A 20 -5.523 -3.395 0.301 1.00 0.41 O ATOM 0 H SER A 20 -3.115 -2.470 0.436 1.00 0.38 H new ATOM 0 HA SER A 20 -3.691 -5.306 0.347 1.00 0.39 H new ATOM 0 HB2 SER A 20 -4.468 -2.924 -1.415 1.00 0.40 H new ATOM 0 HB3 SER A 20 -5.268 -4.483 -1.440 1.00 0.40 H new ATOM 0 HG SER A 20 -5.281 -2.485 0.573 1.00 0.41 H new ATOM 332 N ALA A 21 -1.812 -4.021 -2.016 1.00 0.40 N ATOM 333 CA ALA A 21 -0.900 -4.399 -3.119 1.00 0.41 C ATOM 334 C ALA A 21 0.188 -5.309 -2.574 1.00 0.38 C ATOM 335 O ALA A 21 0.510 -6.334 -3.143 1.00 0.38 O ATOM 336 CB ALA A 21 -0.302 -3.085 -3.603 1.00 0.47 C ATOM 0 H ALA A 21 -1.794 -3.034 -1.759 1.00 0.40 H new ATOM 0 HA ALA A 21 -1.405 -4.932 -3.925 1.00 0.41 H new ATOM 0 HB1 ALA A 21 0.388 -3.280 -4.424 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -1.100 -2.427 -3.948 1.00 0.47 H new ATOM 0 HB3 ALA A 21 0.234 -2.606 -2.784 1.00 0.47 H new ATOM 342 N VAL A 22 0.731 -4.945 -1.453 1.00 0.38 N ATOM 343 CA VAL A 22 1.786 -5.776 -0.820 1.00 0.37 C ATOM 344 C VAL A 22 1.163 -7.067 -0.307 1.00 0.30 C ATOM 345 O VAL A 22 1.698 -8.141 -0.483 1.00 0.30 O ATOM 346 CB VAL A 22 2.288 -4.891 0.306 1.00 0.41 C ATOM 347 CG1 VAL A 22 1.900 -5.471 1.672 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.803 -4.779 0.199 1.00 0.46 C ATOM 0 H VAL A 22 0.487 -4.097 -0.941 1.00 0.38 H new ATOM 0 HA VAL A 22 2.593 -6.078 -1.488 1.00 0.37 H new ATOM 0 HB VAL A 22 1.831 -3.905 0.219 1.00 0.41 H new ATOM 0 HG11 VAL A 22 2.271 -4.819 2.463 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.815 -5.544 1.741 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.338 -6.463 1.784 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.179 -4.145 1.002 1.00 0.46 H new ATOM 0 HG22 VAL A 22 4.248 -5.771 0.281 1.00 0.46 H new ATOM 0 HG23 VAL A 22 4.068 -4.341 -0.763 1.00 0.46 H new ATOM 358 N GLY A 23 -0.002 -6.963 0.276 1.00 0.28 N ATOM 359 CA GLY A 23 -0.713 -8.182 0.754 1.00 0.25 C ATOM 360 C GLY A 23 -0.964 -9.069 -0.463 1.00 0.22 C ATOM 361 O GLY A 23 -1.151 -10.255 -0.357 1.00 0.21 O ATOM 0 H GLY A 23 -0.492 -6.084 0.442 1.00 0.28 H new ATOM 0 HA2 GLY A 23 -0.114 -8.709 1.497 1.00 0.25 H new ATOM 0 HA3 GLY A 23 -1.654 -7.914 1.235 1.00 0.25 H new ATOM 365 N SER A 24 -0.925 -8.493 -1.631 1.00 0.25 N ATOM 366 CA SER A 24 -1.121 -9.298 -2.870 1.00 0.24 C ATOM 367 C SER A 24 0.249 -9.698 -3.435 1.00 0.27 C ATOM 368 O SER A 24 0.392 -10.691 -4.110 1.00 0.28 O ATOM 369 CB SER A 24 -1.856 -8.370 -3.842 1.00 0.31 C ATOM 370 OG SER A 24 -3.097 -7.972 -3.267 1.00 0.34 O ATOM 0 H SER A 24 -0.766 -7.497 -1.782 1.00 0.25 H new ATOM 0 HA SER A 24 -1.684 -10.214 -2.693 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.245 -7.494 -4.058 1.00 0.31 H new ATOM 0 HB3 SER A 24 -2.028 -8.880 -4.790 1.00 0.31 H new ATOM 0 HG SER A 24 -3.080 -7.009 -3.085 1.00 0.34 H new ATOM 376 N ALA A 25 1.267 -8.944 -3.129 1.00 0.33 N ATOM 377 CA ALA A 25 2.637 -9.278 -3.632 1.00 0.40 C ATOM 378 C ALA A 25 3.366 -10.166 -2.621 1.00 0.41 C ATOM 379 O ALA A 25 4.272 -10.902 -2.960 1.00 0.49 O ATOM 380 CB ALA A 25 3.343 -7.928 -3.780 1.00 0.49 C ATOM 0 H ALA A 25 1.213 -8.106 -2.550 1.00 0.33 H new ATOM 0 HA ALA A 25 2.613 -9.827 -4.573 1.00 0.40 H new ATOM 0 HB1 ALA A 25 4.357 -8.086 -4.146 1.00 0.49 H new ATOM 0 HB2 ALA A 25 2.795 -7.306 -4.488 1.00 0.49 H new ATOM 0 HB3 ALA A 25 3.380 -7.429 -2.812 1.00 0.49 H new ATOM 386 N LEU A 26 2.961 -10.103 -1.387 1.00 0.36 N ATOM 387 CA LEU A 26 3.596 -10.933 -0.329 1.00 0.41 C ATOM 388 C LEU A 26 2.704 -12.137 -0.029 1.00 0.37 C ATOM 389 O LEU A 26 3.166 -13.251 0.130 1.00 0.45 O ATOM 390 CB LEU A 26 3.671 -10.003 0.884 1.00 0.41 C ATOM 391 CG LEU A 26 4.938 -10.304 1.686 1.00 0.55 C ATOM 392 CD1 LEU A 26 6.090 -9.443 1.170 1.00 0.73 C ATOM 393 CD2 LEU A 26 4.693 -9.987 3.161 1.00 0.65 C ATOM 0 H LEU A 26 2.204 -9.502 -1.061 1.00 0.36 H new ATOM 0 HA LEU A 26 4.576 -11.318 -0.612 1.00 0.41 H new ATOM 0 HB2 LEU A 26 3.674 -8.963 0.558 1.00 0.41 H new ATOM 0 HB3 LEU A 26 2.791 -10.137 1.512 1.00 0.41 H new ATOM 0 HG LEU A 26 5.194 -11.358 1.574 1.00 0.55 H new ATOM 0 HD11 LEU A 26 6.991 -9.660 1.743 1.00 0.73 H new ATOM 0 HD12 LEU A 26 6.267 -9.665 0.118 1.00 0.73 H new ATOM 0 HD13 LEU A 26 5.834 -8.389 1.280 1.00 0.73 H new ATOM 0 HD21 LEU A 26 5.595 -10.201 3.734 1.00 0.65 H new ATOM 0 HD22 LEU A 26 4.436 -8.933 3.269 1.00 0.65 H new ATOM 0 HD23 LEU A 26 3.873 -10.600 3.534 1.00 0.65 H new ATOM 405 N SER A 27 1.419 -11.909 0.045 1.00 0.30 N ATOM 406 CA SER A 27 0.464 -13.014 0.337 1.00 0.30 C ATOM 407 C SER A 27 -0.013 -13.696 -0.954 1.00 0.29 C ATOM 408 O SER A 27 -0.248 -14.885 -0.974 1.00 0.35 O ATOM 409 CB SER A 27 -0.696 -12.316 1.036 1.00 0.26 C ATOM 410 OG SER A 27 -1.030 -13.008 2.236 1.00 0.36 O ATOM 0 H SER A 27 0.988 -10.994 -0.086 1.00 0.30 H new ATOM 0 HA SER A 27 0.913 -13.803 0.940 1.00 0.30 H new ATOM 0 HB2 SER A 27 -0.426 -11.285 1.264 1.00 0.26 H new ATOM 0 HB3 SER A 27 -1.561 -12.280 0.374 1.00 0.26 H new ATOM 0 HG SER A 27 -1.467 -13.856 2.014 1.00 0.36 H new ATOM 416 N SER A 28 -0.159 -12.965 -2.037 1.00 0.24 N ATOM 417 CA SER A 28 -0.629 -13.612 -3.306 1.00 0.24 C ATOM 418 C SER A 28 0.560 -14.101 -4.142 1.00 0.32 C ATOM 419 O SER A 28 0.529 -15.179 -4.700 1.00 0.44 O ATOM 420 CB SER A 28 -1.417 -12.528 -4.038 1.00 0.21 C ATOM 421 OG SER A 28 -2.646 -13.071 -4.509 1.00 0.26 O ATOM 0 H SER A 28 0.024 -11.963 -2.097 1.00 0.24 H new ATOM 0 HA SER A 28 -1.242 -14.493 -3.115 1.00 0.24 H new ATOM 0 HB2 SER A 28 -1.610 -11.689 -3.369 1.00 0.21 H new ATOM 0 HB3 SER A 28 -0.834 -12.141 -4.874 1.00 0.21 H new ATOM 0 HG SER A 28 -3.058 -13.610 -3.802 1.00 0.26 H new ATOM 427 N SER A 29 1.615 -13.329 -4.226 1.00 0.35 N ATOM 428 CA SER A 29 2.806 -13.776 -5.020 1.00 0.45 C ATOM 429 C SER A 29 3.706 -14.687 -4.165 1.00 0.52 C ATOM 430 O SER A 29 4.273 -15.644 -4.656 1.00 0.63 O ATOM 431 CB SER A 29 3.536 -12.487 -5.426 1.00 0.50 C ATOM 432 OG SER A 29 4.784 -12.397 -4.743 1.00 0.58 O ATOM 0 H SER A 29 1.705 -12.415 -3.783 1.00 0.35 H new ATOM 0 HA SER A 29 2.522 -14.359 -5.896 1.00 0.45 H new ATOM 0 HB2 SER A 29 3.700 -12.476 -6.503 1.00 0.50 H new ATOM 0 HB3 SER A 29 2.919 -11.620 -5.189 1.00 0.50 H new ATOM 0 HG SER A 29 4.811 -11.569 -4.219 1.00 0.58 H new ATOM 438 N GLY A 30 3.833 -14.399 -2.890 1.00 0.51 N ATOM 439 CA GLY A 30 4.689 -15.249 -2.000 1.00 0.60 C ATOM 440 C GLY A 30 3.832 -16.341 -1.354 1.00 0.60 C ATOM 441 O GLY A 30 4.051 -17.518 -1.565 1.00 0.69 O ATOM 0 H GLY A 30 3.380 -13.611 -2.427 1.00 0.51 H new ATOM 0 HA2 GLY A 30 5.496 -15.700 -2.577 1.00 0.60 H new ATOM 0 HA3 GLY A 30 5.154 -14.634 -1.229 1.00 0.60 H new ATOM 445 N GLY A 31 2.854 -15.957 -0.569 1.00 0.53 N ATOM 446 CA GLY A 31 1.968 -16.969 0.095 1.00 0.58 C ATOM 447 C GLY A 31 1.034 -17.636 -0.931 1.00 0.55 C ATOM 448 O GLY A 31 0.418 -18.643 -0.644 1.00 0.62 O ATOM 0 H GLY A 31 2.630 -14.985 -0.358 1.00 0.53 H new ATOM 0 HA2 GLY A 31 2.579 -17.728 0.585 1.00 0.58 H new ATOM 0 HA3 GLY A 31 1.376 -16.486 0.872 1.00 0.58 H new ATOM 452 N GLN A 32 0.924 -17.078 -2.121 1.00 0.49 N ATOM 453 CA GLN A 32 0.028 -17.663 -3.177 1.00 0.49 C ATOM 454 C GLN A 32 -1.449 -17.608 -2.746 1.00 0.47 C ATOM 455 O GLN A 32 -2.245 -18.450 -3.129 1.00 0.53 O ATOM 456 CB GLN A 32 0.496 -19.113 -3.360 1.00 0.62 C ATOM 457 CG GLN A 32 0.476 -19.471 -4.854 1.00 0.65 C ATOM 458 CD GLN A 32 -0.478 -20.642 -5.103 1.00 0.74 C ATOM 459 OE1 GLN A 32 -0.109 -21.615 -5.725 1.00 0.86 O ATOM 460 NE2 GLN A 32 -1.698 -20.594 -4.648 1.00 0.74 N ATOM 0 H GLN A 32 1.422 -16.235 -2.406 1.00 0.49 H new ATOM 0 HA GLN A 32 0.091 -17.101 -4.109 1.00 0.49 H new ATOM 0 HB2 GLN A 32 1.502 -19.235 -2.959 1.00 0.62 H new ATOM 0 HB3 GLN A 32 -0.153 -19.789 -2.804 1.00 0.62 H new ATOM 0 HG2 GLN A 32 0.163 -18.606 -5.439 1.00 0.65 H new ATOM 0 HG3 GLN A 32 1.480 -19.733 -5.186 1.00 0.65 H new ATOM 0 HE21 GLN A 32 -2.015 -19.778 -4.124 1.00 0.74 H new ATOM 0 HE22 GLN A 32 -2.336 -21.372 -4.816 1.00 0.74 H new ATOM 469 N GLU A 33 -1.820 -16.621 -1.967 1.00 0.42 N ATOM 470 CA GLU A 33 -3.242 -16.500 -1.516 1.00 0.45 C ATOM 471 C GLU A 33 -3.992 -15.480 -2.389 1.00 0.41 C ATOM 472 O GLU A 33 -3.516 -14.358 -2.515 1.00 0.34 O ATOM 473 CB GLU A 33 -3.161 -16.010 -0.064 1.00 0.47 C ATOM 474 CG GLU A 33 -2.449 -17.058 0.805 1.00 0.55 C ATOM 475 CD GLU A 33 -1.891 -16.393 2.066 1.00 0.59 C ATOM 476 OE1 GLU A 33 -1.083 -15.483 1.930 1.00 0.58 O ATOM 477 OE2 GLU A 33 -2.277 -16.805 3.147 1.00 0.74 O ATOM 478 OXT GLU A 33 -5.028 -15.838 -2.921 1.00 0.54 O ATOM 0 H GLU A 33 -1.196 -15.891 -1.623 1.00 0.42 H new ATOM 0 HA GLU A 33 -3.781 -17.444 -1.597 1.00 0.45 H new ATOM 0 HB2 GLU A 33 -2.623 -15.063 -0.021 1.00 0.47 H new ATOM 0 HB3 GLU A 33 -4.163 -15.825 0.323 1.00 0.47 H new ATOM 0 HG2 GLU A 33 -3.145 -17.851 1.079 1.00 0.55 H new ATOM 0 HG3 GLU A 33 -1.641 -17.524 0.241 1.00 0.55 H new TER 485 GLU A 33