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 Set 1.1: A 28 SER OG : rot -18:sc= 1.02 USER MOD Set 1.2: A 32 GLN : amide:sc= 2.05 K(o=3.1,f=-6.3!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 157:sc= 0.228 (180deg=-0.0261) USER MOD Set 2.2: A 17 THR OG1 : rot -162:sc= 0.552 USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.118 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0.809 (180deg=0.809) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00946 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 101:sc= 1.28 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 79:sc= 0.405 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.019 15.627 -4.244 1.00 0.53 N ATOM 2 CA GLY A 1 1.515 16.069 -2.903 1.00 0.37 C ATOM 3 C GLY A 1 0.730 17.304 -2.444 1.00 0.42 C ATOM 4 O GLY A 1 -0.273 17.656 -3.032 1.00 0.53 O ATOM 0 H1 GLY A 1 0.704 14.637 -4.189 1.00 0.53 H new ATOM 0 H2 GLY A 1 0.222 16.228 -4.535 1.00 0.53 H new ATOM 0 H3 GLY A 1 1.786 15.708 -4.942 1.00 0.53 H new ATOM 0 HA2 GLY A 1 1.400 15.263 -2.178 1.00 0.37 H new ATOM 0 HA3 GLY A 1 2.579 16.301 -2.956 1.00 0.37 H new ATOM 10 N PHE A 2 1.181 17.970 -1.407 1.00 0.41 N ATOM 11 CA PHE A 2 0.478 19.181 -0.918 1.00 0.50 C ATOM 12 C PHE A 2 1.453 19.991 -0.083 1.00 0.55 C ATOM 13 O PHE A 2 1.721 21.139 -0.375 1.00 0.65 O ATOM 14 CB PHE A 2 -0.686 18.687 -0.043 1.00 0.49 C ATOM 15 CG PHE A 2 -1.605 19.842 0.313 1.00 0.60 C ATOM 16 CD1 PHE A 2 -1.331 21.148 -0.126 1.00 0.71 C ATOM 17 CD2 PHE A 2 -2.736 19.596 1.096 1.00 0.64 C ATOM 18 CE1 PHE A 2 -2.190 22.198 0.217 1.00 0.83 C ATOM 19 CE2 PHE A 2 -3.597 20.646 1.438 1.00 0.76 C ATOM 20 CZ PHE A 2 -3.325 21.946 0.998 1.00 0.84 C ATOM 0 H PHE A 2 2.016 17.717 -0.878 1.00 0.41 H new ATOM 0 HA PHE A 2 0.107 19.804 -1.732 1.00 0.50 H new ATOM 0 HB2 PHE A 2 -1.247 17.917 -0.573 1.00 0.49 H new ATOM 0 HB3 PHE A 2 -0.297 18.229 0.867 1.00 0.49 H new ATOM 0 HD1 PHE A 2 -0.456 21.342 -0.729 1.00 0.71 H new ATOM 0 HD2 PHE A 2 -2.947 18.594 1.438 1.00 0.64 H new ATOM 0 HE1 PHE A 2 -1.978 23.202 -0.120 1.00 0.83 H new ATOM 0 HE2 PHE A 2 -4.471 20.452 2.042 1.00 0.76 H new ATOM 0 HZ PHE A 2 -3.990 22.755 1.261 1.00 0.84 H new ATOM 30 N PHE A 3 1.973 19.415 0.976 1.00 0.50 N ATOM 31 CA PHE A 3 2.899 20.190 1.817 1.00 0.58 C ATOM 32 C PHE A 3 3.996 19.328 2.457 1.00 0.55 C ATOM 33 O PHE A 3 5.122 19.767 2.588 1.00 0.64 O ATOM 34 CB PHE A 3 1.990 20.778 2.878 1.00 0.63 C ATOM 35 CG PHE A 3 1.192 19.704 3.554 1.00 0.54 C ATOM 36 CD1 PHE A 3 0.001 19.281 2.979 1.00 0.50 C ATOM 37 CD2 PHE A 3 1.644 19.133 4.741 1.00 0.52 C ATOM 38 CE1 PHE A 3 -0.749 18.282 3.582 1.00 0.44 C ATOM 39 CE2 PHE A 3 0.897 18.129 5.350 1.00 0.45 C ATOM 40 CZ PHE A 3 -0.306 17.701 4.764 1.00 0.41 C ATOM 0 H PHE A 3 1.792 18.458 1.279 1.00 0.50 H new ATOM 0 HA PHE A 3 3.445 20.934 1.238 1.00 0.58 H new ATOM 0 HB2 PHE A 3 2.586 21.313 3.617 1.00 0.63 H new ATOM 0 HB3 PHE A 3 1.317 21.505 2.424 1.00 0.63 H new ATOM 0 HD1 PHE A 3 -0.342 19.731 2.059 1.00 0.50 H new ATOM 0 HD2 PHE A 3 2.569 19.467 5.187 1.00 0.52 H new ATOM 0 HE1 PHE A 3 -1.676 17.956 3.133 1.00 0.44 H new ATOM 0 HE2 PHE A 3 1.241 17.680 6.270 1.00 0.45 H new ATOM 0 HZ PHE A 3 -0.887 16.920 5.232 1.00 0.41 H new ATOM 50 N ALA A 4 3.681 18.132 2.897 1.00 0.47 N ATOM 51 CA ALA A 4 4.726 17.303 3.573 1.00 0.49 C ATOM 52 C ALA A 4 4.239 15.878 3.855 1.00 0.41 C ATOM 53 O ALA A 4 4.923 14.899 3.592 1.00 0.43 O ATOM 54 CB ALA A 4 4.932 18.034 4.896 1.00 0.58 C ATOM 0 H ALA A 4 2.760 17.701 2.819 1.00 0.47 H new ATOM 0 HA ALA A 4 5.623 17.198 2.963 1.00 0.49 H new ATOM 0 HB1 ALA A 4 5.686 17.513 5.486 1.00 0.58 H new ATOM 0 HB2 ALA A 4 5.265 19.053 4.700 1.00 0.58 H new ATOM 0 HB3 ALA A 4 3.992 18.059 5.448 1.00 0.58 H new ATOM 60 N LEU A 5 3.073 15.753 4.415 1.00 0.37 N ATOM 61 CA LEU A 5 2.546 14.412 4.743 1.00 0.33 C ATOM 62 C LEU A 5 1.280 14.119 3.951 1.00 0.24 C ATOM 63 O LEU A 5 0.751 13.035 4.046 1.00 0.24 O ATOM 64 CB LEU A 5 2.261 14.447 6.244 1.00 0.38 C ATOM 65 CG LEU A 5 0.959 15.198 6.492 1.00 0.36 C ATOM 66 CD1 LEU A 5 -0.195 14.199 6.569 1.00 0.36 C ATOM 67 CD2 LEU A 5 1.058 15.950 7.813 1.00 0.44 C ATOM 0 H LEU A 5 2.460 16.531 4.660 1.00 0.37 H new ATOM 0 HA LEU A 5 3.253 13.623 4.487 1.00 0.33 H new ATOM 0 HB2 LEU A 5 2.189 13.432 6.636 1.00 0.38 H new ATOM 0 HB3 LEU A 5 3.081 14.935 6.770 1.00 0.38 H new ATOM 0 HG LEU A 5 0.782 15.902 5.679 1.00 0.36 H new ATOM 0 HD11 LEU A 5 -1.128 14.734 6.746 1.00 0.36 H new ATOM 0 HD12 LEU A 5 -0.264 13.650 5.630 1.00 0.36 H new ATOM 0 HD13 LEU A 5 -0.017 13.500 7.386 1.00 0.36 H new ATOM 0 HD21 LEU A 5 0.128 16.489 7.995 1.00 0.44 H new ATOM 0 HD22 LEU A 5 1.231 15.241 8.623 1.00 0.44 H new ATOM 0 HD23 LEU A 5 1.885 16.658 7.767 1.00 0.44 H new ATOM 79 N ILE A 6 0.782 15.056 3.165 1.00 0.23 N ATOM 80 CA ILE A 6 -0.457 14.755 2.371 1.00 0.22 C ATOM 81 C ILE A 6 -0.429 13.310 1.793 1.00 0.20 C ATOM 82 O ILE A 6 -1.440 12.634 1.846 1.00 0.26 O ATOM 83 CB ILE A 6 -0.534 15.823 1.265 1.00 0.28 C ATOM 84 CG1 ILE A 6 -1.536 15.383 0.179 1.00 0.34 C ATOM 85 CG2 ILE A 6 0.844 16.077 0.649 1.00 0.28 C ATOM 86 CD1 ILE A 6 -0.886 14.410 -0.815 1.00 0.32 C ATOM 0 H ILE A 6 1.170 15.991 3.042 1.00 0.23 H new ATOM 0 HA ILE A 6 -1.346 14.793 3.000 1.00 0.22 H new ATOM 0 HB ILE A 6 -0.879 16.756 1.711 1.00 0.28 H new ATOM 0 HG12 ILE A 6 -2.398 14.907 0.647 1.00 0.34 H new ATOM 0 HG13 ILE A 6 -1.906 16.259 -0.354 1.00 0.34 H new ATOM 0 HG21 ILE A 6 0.760 16.836 -0.129 1.00 0.28 H new ATOM 0 HG22 ILE A 6 1.530 16.424 1.422 1.00 0.28 H new ATOM 0 HG23 ILE A 6 1.225 15.152 0.215 1.00 0.28 H new ATOM 0 HD11 ILE A 6 -1.617 14.118 -1.569 1.00 0.32 H new ATOM 0 HD12 ILE A 6 -0.040 14.897 -1.300 1.00 0.32 H new ATOM 0 HD13 ILE A 6 -0.539 13.524 -0.283 1.00 0.32 H new ATOM 98 N PRO A 7 0.716 12.849 1.279 1.00 0.19 N ATOM 99 CA PRO A 7 0.783 11.459 0.743 1.00 0.25 C ATOM 100 C PRO A 7 0.707 10.417 1.877 1.00 0.27 C ATOM 101 O PRO A 7 0.459 9.254 1.632 1.00 0.33 O ATOM 102 CB PRO A 7 2.140 11.399 0.046 1.00 0.31 C ATOM 103 CG PRO A 7 2.962 12.440 0.725 1.00 0.28 C ATOM 104 CD PRO A 7 2.018 13.535 1.136 1.00 0.21 C ATOM 0 HA PRO A 7 -0.048 11.232 0.075 1.00 0.25 H new ATOM 0 HB2 PRO A 7 2.592 10.412 0.144 1.00 0.31 H new ATOM 0 HB3 PRO A 7 2.046 11.602 -1.021 1.00 0.31 H new ATOM 0 HG2 PRO A 7 3.474 12.024 1.593 1.00 0.28 H new ATOM 0 HG3 PRO A 7 3.731 12.824 0.055 1.00 0.28 H new ATOM 0 HD2 PRO A 7 2.329 14.000 2.071 1.00 0.21 H new ATOM 0 HD3 PRO A 7 1.973 14.325 0.387 1.00 0.21 H new ATOM 112 N LYS A 8 0.897 10.820 3.117 1.00 0.27 N ATOM 113 CA LYS A 8 0.807 9.836 4.240 1.00 0.31 C ATOM 114 C LYS A 8 -0.550 9.976 4.928 1.00 0.26 C ATOM 115 O LYS A 8 -1.103 9.016 5.427 1.00 0.27 O ATOM 116 CB LYS A 8 1.937 10.202 5.200 1.00 0.36 C ATOM 117 CG LYS A 8 3.286 9.833 4.573 1.00 0.45 C ATOM 118 CD LYS A 8 3.997 11.103 4.092 1.00 0.44 C ATOM 119 CE LYS A 8 4.493 11.898 5.302 1.00 0.46 C ATOM 120 NZ LYS A 8 5.604 12.758 4.780 1.00 0.52 N ATOM 0 H LYS A 8 1.108 11.779 3.393 1.00 0.27 H new ATOM 0 HA LYS A 8 0.899 8.805 3.898 1.00 0.31 H new ATOM 0 HB2 LYS A 8 1.908 11.269 5.422 1.00 0.36 H new ATOM 0 HB3 LYS A 8 1.808 9.676 6.146 1.00 0.36 H new ATOM 0 HG2 LYS A 8 3.906 9.311 5.302 1.00 0.45 H new ATOM 0 HG3 LYS A 8 3.135 9.150 3.737 1.00 0.45 H new ATOM 0 HD2 LYS A 8 4.835 10.841 3.447 1.00 0.44 H new ATOM 0 HD3 LYS A 8 3.315 11.712 3.498 1.00 0.44 H new ATOM 0 HE2 LYS A 8 3.694 12.504 5.729 1.00 0.46 H new ATOM 0 HE3 LYS A 8 4.847 11.234 6.091 1.00 0.46 H new ATOM 0 HZ1 LYS A 8 5.993 13.332 5.556 1.00 0.52 H new ATOM 0 HZ2 LYS A 8 6.354 12.155 4.386 1.00 0.52 H new ATOM 0 HZ3 LYS A 8 5.237 13.385 4.036 1.00 0.52 H new ATOM 134 N ILE A 9 -1.106 11.165 4.928 1.00 0.23 N ATOM 135 CA ILE A 9 -2.446 11.366 5.550 1.00 0.21 C ATOM 136 C ILE A 9 -3.451 10.495 4.816 1.00 0.20 C ATOM 137 O ILE A 9 -4.394 9.995 5.398 1.00 0.22 O ATOM 138 CB ILE A 9 -2.758 12.862 5.391 1.00 0.23 C ATOM 139 CG1 ILE A 9 -3.451 13.377 6.659 1.00 0.26 C ATOM 140 CG2 ILE A 9 -3.665 13.114 4.181 1.00 0.25 C ATOM 141 CD1 ILE A 9 -4.594 12.434 7.044 1.00 0.28 C ATOM 0 H ILE A 9 -0.687 12.002 4.523 1.00 0.23 H new ATOM 0 HA ILE A 9 -2.482 11.087 6.603 1.00 0.21 H new ATOM 0 HB ILE A 9 -1.818 13.392 5.234 1.00 0.23 H new ATOM 0 HG12 ILE A 9 -2.732 13.444 7.476 1.00 0.26 H new ATOM 0 HG13 ILE A 9 -3.837 14.382 6.491 1.00 0.26 H new ATOM 0 HG21 ILE A 9 -3.868 14.181 4.095 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.169 12.765 3.275 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -4.604 12.575 4.311 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -5.083 12.804 7.945 1.00 0.28 H new ATOM 0 HD12 ILE A 9 -5.318 12.389 6.231 1.00 0.28 H new ATOM 0 HD13 ILE A 9 -4.196 11.437 7.231 1.00 0.28 H new ATOM 153 N ILE A 10 -3.226 10.254 3.550 1.00 0.21 N ATOM 154 CA ILE A 10 -4.149 9.362 2.829 1.00 0.22 C ATOM 155 C ILE A 10 -3.723 7.909 3.066 1.00 0.23 C ATOM 156 O ILE A 10 -4.122 7.025 2.352 1.00 0.26 O ATOM 157 CB ILE A 10 -4.078 9.733 1.339 1.00 0.26 C ATOM 158 CG1 ILE A 10 -2.638 9.587 0.815 1.00 0.29 C ATOM 159 CG2 ILE A 10 -4.548 11.181 1.152 1.00 0.29 C ATOM 160 CD1 ILE A 10 -2.517 10.244 -0.564 1.00 0.30 C ATOM 0 H ILE A 10 -2.454 10.634 3.002 1.00 0.21 H new ATOM 0 HA ILE A 10 -5.175 9.471 3.180 1.00 0.22 H new ATOM 0 HB ILE A 10 -4.724 9.059 0.777 1.00 0.26 H new ATOM 0 HG12 ILE A 10 -1.939 10.051 1.511 1.00 0.29 H new ATOM 0 HG13 ILE A 10 -2.370 8.532 0.750 1.00 0.29 H new ATOM 0 HG21 ILE A 10 -4.498 11.446 0.096 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -5.575 11.278 1.503 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -3.905 11.849 1.724 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -1.496 10.137 -0.929 1.00 0.30 H new ATOM 0 HD12 ILE A 10 -3.203 9.760 -1.259 1.00 0.30 H new ATOM 0 HD13 ILE A 10 -2.766 11.302 -0.486 1.00 0.30 H new ATOM 172 N SER A 11 -2.931 7.645 4.085 1.00 0.23 N ATOM 173 CA SER A 11 -2.517 6.233 4.354 1.00 0.25 C ATOM 174 C SER A 11 -3.766 5.342 4.379 1.00 0.27 C ATOM 175 O SER A 11 -3.800 4.269 3.801 1.00 0.32 O ATOM 176 CB SER A 11 -1.829 6.260 5.721 1.00 0.27 C ATOM 177 OG SER A 11 -1.745 4.933 6.229 1.00 0.37 O ATOM 0 H SER A 11 -2.560 8.340 4.732 1.00 0.23 H new ATOM 0 HA SER A 11 -1.847 5.835 3.592 1.00 0.25 H new ATOM 0 HB2 SER A 11 -0.832 6.692 5.631 1.00 0.27 H new ATOM 0 HB3 SER A 11 -2.389 6.892 6.411 1.00 0.27 H new ATOM 0 HG SER A 11 -1.304 4.945 7.104 1.00 0.37 H new ATOM 183 N SER A 12 -4.810 5.807 5.010 1.00 0.25 N ATOM 184 CA SER A 12 -6.077 5.016 5.040 1.00 0.28 C ATOM 185 C SER A 12 -6.685 4.936 3.618 1.00 0.29 C ATOM 186 O SER A 12 -6.859 3.852 3.098 1.00 0.31 O ATOM 187 CB SER A 12 -6.991 5.764 6.017 1.00 0.31 C ATOM 188 OG SER A 12 -8.351 5.554 5.655 1.00 0.83 O ATOM 0 H SER A 12 -4.842 6.698 5.505 1.00 0.25 H new ATOM 0 HA SER A 12 -5.927 3.985 5.361 1.00 0.28 H new ATOM 0 HB2 SER A 12 -6.817 5.414 7.034 1.00 0.31 H new ATOM 0 HB3 SER A 12 -6.761 6.829 6.003 1.00 0.31 H new ATOM 0 HG SER A 12 -8.934 6.031 6.282 1.00 0.83 H new ATOM 194 N PRO A 13 -6.972 6.082 3.021 1.00 0.28 N ATOM 195 CA PRO A 13 -7.544 6.111 1.642 1.00 0.31 C ATOM 196 C PRO A 13 -6.461 5.969 0.545 1.00 0.31 C ATOM 197 O PRO A 13 -6.657 6.410 -0.572 1.00 0.38 O ATOM 198 CB PRO A 13 -8.191 7.490 1.562 1.00 0.34 C ATOM 199 CG PRO A 13 -7.442 8.342 2.540 1.00 0.33 C ATOM 200 CD PRO A 13 -6.815 7.434 3.569 1.00 0.28 C ATOM 0 HA PRO A 13 -8.232 5.283 1.472 1.00 0.31 H new ATOM 0 HB2 PRO A 13 -8.122 7.898 0.553 1.00 0.34 H new ATOM 0 HB3 PRO A 13 -9.250 7.442 1.815 1.00 0.34 H new ATOM 0 HG2 PRO A 13 -6.675 8.924 2.029 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.115 9.053 3.019 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.764 7.678 3.724 1.00 0.28 H new ATOM 0 HD3 PRO A 13 -7.311 7.529 4.535 1.00 0.28 H new ATOM 208 N LEU A 14 -5.329 5.376 0.838 1.00 0.30 N ATOM 209 CA LEU A 14 -4.255 5.250 -0.206 1.00 0.31 C ATOM 210 C LEU A 14 -3.296 4.098 0.122 1.00 0.30 C ATOM 211 O LEU A 14 -3.138 3.165 -0.645 1.00 0.34 O ATOM 212 CB LEU A 14 -3.511 6.587 -0.120 1.00 0.32 C ATOM 213 CG LEU A 14 -3.038 7.057 -1.493 1.00 0.42 C ATOM 214 CD1 LEU A 14 -1.984 6.093 -2.041 1.00 0.55 C ATOM 215 CD2 LEU A 14 -4.222 7.119 -2.460 1.00 0.55 C ATOM 0 H LEU A 14 -5.100 4.975 1.748 1.00 0.30 H new ATOM 0 HA LEU A 14 -4.661 5.039 -1.195 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -4.166 7.341 0.317 1.00 0.32 H new ATOM 0 HB3 LEU A 14 -2.654 6.485 0.545 1.00 0.32 H new ATOM 0 HG LEU A 14 -2.601 8.050 -1.393 1.00 0.42 H new ATOM 0 HD11 LEU A 14 -1.652 6.436 -3.021 1.00 0.55 H new ATOM 0 HD12 LEU A 14 -1.133 6.059 -1.361 1.00 0.55 H new ATOM 0 HD13 LEU A 14 -2.415 5.096 -2.132 1.00 0.55 H new ATOM 0 HD21 LEU A 14 -3.876 7.455 -3.437 1.00 0.55 H new ATOM 0 HD22 LEU A 14 -4.668 6.129 -2.554 1.00 0.55 H new ATOM 0 HD23 LEU A 14 -4.967 7.817 -2.079 1.00 0.55 H new ATOM 227 N PHE A 15 -2.649 4.165 1.255 1.00 0.29 N ATOM 228 CA PHE A 15 -1.683 3.085 1.639 1.00 0.30 C ATOM 229 C PHE A 15 -2.384 1.738 1.738 1.00 0.29 C ATOM 230 O PHE A 15 -1.904 0.759 1.220 1.00 0.31 O ATOM 231 CB PHE A 15 -1.154 3.483 2.999 1.00 0.30 C ATOM 232 CG PHE A 15 0.235 4.060 2.863 1.00 0.45 C ATOM 233 CD1 PHE A 15 0.420 5.305 2.250 1.00 0.60 C ATOM 234 CD2 PHE A 15 1.338 3.350 3.350 1.00 0.75 C ATOM 235 CE1 PHE A 15 1.708 5.838 2.123 1.00 0.77 C ATOM 236 CE2 PHE A 15 2.627 3.884 3.223 1.00 0.93 C ATOM 237 CZ PHE A 15 2.811 5.129 2.610 1.00 0.87 C ATOM 0 H PHE A 15 -2.745 4.920 1.934 1.00 0.29 H new ATOM 0 HA PHE A 15 -0.891 2.982 0.897 1.00 0.30 H new ATOM 0 HB2 PHE A 15 -1.818 4.216 3.457 1.00 0.30 H new ATOM 0 HB3 PHE A 15 -1.134 2.616 3.659 1.00 0.30 H new ATOM 0 HD1 PHE A 15 -0.431 5.854 1.875 1.00 0.60 H new ATOM 0 HD2 PHE A 15 1.196 2.390 3.824 1.00 0.75 H new ATOM 0 HE1 PHE A 15 1.850 6.798 1.648 1.00 0.77 H new ATOM 0 HE2 PHE A 15 3.478 3.335 3.598 1.00 0.93 H new ATOM 0 HZ PHE A 15 3.804 5.542 2.513 1.00 0.87 H new ATOM 247 N LYS A 16 -3.519 1.678 2.394 1.00 0.27 N ATOM 248 CA LYS A 16 -4.256 0.374 2.509 1.00 0.28 C ATOM 249 C LYS A 16 -4.410 -0.279 1.125 1.00 0.28 C ATOM 250 O LYS A 16 -4.587 -1.475 1.008 1.00 0.30 O ATOM 251 CB LYS A 16 -5.620 0.735 3.117 1.00 0.29 C ATOM 252 CG LYS A 16 -6.707 0.823 2.032 1.00 0.31 C ATOM 253 CD LYS A 16 -6.371 1.960 1.061 1.00 0.32 C ATOM 254 CE LYS A 16 -7.649 2.650 0.584 1.00 0.35 C ATOM 255 NZ LYS A 16 -7.347 3.066 -0.824 1.00 0.37 N ATOM 0 H LYS A 16 -3.967 2.471 2.854 1.00 0.27 H new ATOM 0 HA LYS A 16 -3.726 -0.349 3.128 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -5.901 -0.014 3.857 1.00 0.29 H new ATOM 0 HB3 LYS A 16 -5.547 1.688 3.640 1.00 0.29 H new ATOM 0 HG2 LYS A 16 -6.774 -0.122 1.493 1.00 0.31 H new ATOM 0 HG3 LYS A 16 -7.680 0.998 2.491 1.00 0.31 H new ATOM 0 HD2 LYS A 16 -5.720 2.684 1.551 1.00 0.32 H new ATOM 0 HD3 LYS A 16 -5.822 1.566 0.206 1.00 0.32 H new ATOM 0 HE2 LYS A 16 -8.503 1.974 0.624 1.00 0.35 H new ATOM 0 HE3 LYS A 16 -7.893 3.510 1.208 1.00 0.35 H new ATOM 0 HZ1 LYS A 16 -8.237 3.183 -1.350 1.00 0.37 H new ATOM 0 HZ2 LYS A 16 -6.829 3.968 -0.816 1.00 0.37 H new ATOM 0 HZ3 LYS A 16 -6.766 2.337 -1.284 1.00 0.37 H new ATOM 269 N THR A 17 -4.313 0.500 0.080 1.00 0.30 N ATOM 270 CA THR A 17 -4.418 -0.054 -1.289 1.00 0.32 C ATOM 271 C THR A 17 -3.050 -0.591 -1.640 1.00 0.32 C ATOM 272 O THR A 17 -2.906 -1.713 -2.084 1.00 0.33 O ATOM 273 CB THR A 17 -4.807 1.126 -2.175 1.00 0.35 C ATOM 274 OG1 THR A 17 -6.220 1.321 -2.106 1.00 0.38 O ATOM 275 CG2 THR A 17 -4.381 0.829 -3.608 1.00 0.41 C ATOM 0 H THR A 17 -4.164 1.508 0.124 1.00 0.30 H new ATOM 0 HA THR A 17 -5.148 -0.855 -1.402 1.00 0.32 H new ATOM 0 HB THR A 17 -4.310 2.034 -1.835 1.00 0.35 H new ATOM 0 HG1 THR A 17 -6.512 1.867 -2.865 1.00 0.38 H new ATOM 0 HG21 THR A 17 -4.655 1.666 -4.250 1.00 0.41 H new ATOM 0 HG22 THR A 17 -3.302 0.682 -3.644 1.00 0.41 H new ATOM 0 HG23 THR A 17 -4.882 -0.074 -3.957 1.00 0.41 H new ATOM 283 N LEU A 18 -2.031 0.175 -1.342 1.00 0.34 N ATOM 284 CA LEU A 18 -0.661 -0.330 -1.553 1.00 0.36 C ATOM 285 C LEU A 18 -0.501 -1.520 -0.610 1.00 0.33 C ATOM 286 O LEU A 18 0.199 -2.475 -0.890 1.00 0.34 O ATOM 287 CB LEU A 18 0.276 0.817 -1.150 1.00 0.39 C ATOM 288 CG LEU A 18 1.728 0.430 -1.460 1.00 0.46 C ATOM 289 CD1 LEU A 18 2.255 -0.492 -0.359 1.00 0.49 C ATOM 290 CD2 LEU A 18 1.798 -0.303 -2.805 1.00 0.51 C ATOM 0 H LEU A 18 -2.098 1.120 -0.965 1.00 0.34 H new ATOM 0 HA LEU A 18 -0.448 -0.640 -2.576 1.00 0.36 H new ATOM 0 HB2 LEU A 18 0.008 1.725 -1.690 1.00 0.39 H new ATOM 0 HB3 LEU A 18 0.166 1.033 -0.087 1.00 0.39 H new ATOM 0 HG LEU A 18 2.335 1.334 -1.509 1.00 0.46 H new ATOM 0 HD11 LEU A 18 3.287 -0.768 -0.578 1.00 0.49 H new ATOM 0 HD12 LEU A 18 2.213 0.025 0.600 1.00 0.49 H new ATOM 0 HD13 LEU A 18 1.641 -1.391 -0.313 1.00 0.49 H new ATOM 0 HD21 LEU A 18 2.832 -0.574 -3.018 1.00 0.51 H new ATOM 0 HD22 LEU A 18 1.188 -1.205 -2.760 1.00 0.51 H new ATOM 0 HD23 LEU A 18 1.424 0.349 -3.595 1.00 0.51 H new ATOM 302 N LEU A 19 -1.210 -1.477 0.499 1.00 0.30 N ATOM 303 CA LEU A 19 -1.156 -2.609 1.457 1.00 0.29 C ATOM 304 C LEU A 19 -1.948 -3.763 0.864 1.00 0.27 C ATOM 305 O LEU A 19 -1.478 -4.881 0.818 1.00 0.27 O ATOM 306 CB LEU A 19 -1.802 -2.113 2.744 1.00 0.29 C ATOM 307 CG LEU A 19 -0.901 -1.076 3.422 1.00 0.32 C ATOM 308 CD1 LEU A 19 -1.648 -0.435 4.591 1.00 0.36 C ATOM 309 CD2 LEU A 19 0.360 -1.760 3.952 1.00 0.45 C ATOM 0 H LEU A 19 -1.818 -0.705 0.772 1.00 0.30 H new ATOM 0 HA LEU A 19 -0.140 -2.950 1.654 1.00 0.29 H new ATOM 0 HB2 LEU A 19 -2.775 -1.673 2.525 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.976 -2.951 3.419 1.00 0.29 H new ATOM 0 HG LEU A 19 -0.627 -0.311 2.696 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.006 0.303 5.073 1.00 0.36 H new ATOM 0 HD12 LEU A 19 -2.550 0.054 4.222 1.00 0.36 H new ATOM 0 HD13 LEU A 19 -1.922 -1.204 5.313 1.00 0.36 H new ATOM 0 HD21 LEU A 19 1.000 -1.021 4.434 1.00 0.45 H new ATOM 0 HD22 LEU A 19 0.082 -2.526 4.676 1.00 0.45 H new ATOM 0 HD23 LEU A 19 0.899 -2.222 3.124 1.00 0.45 H new ATOM 321 N SER A 20 -3.131 -3.496 0.347 1.00 0.27 N ATOM 322 CA SER A 20 -3.899 -4.593 -0.307 1.00 0.27 C ATOM 323 C SER A 20 -3.031 -5.119 -1.451 1.00 0.27 C ATOM 324 O SER A 20 -2.986 -6.309 -1.736 1.00 0.25 O ATOM 325 CB SER A 20 -5.181 -3.946 -0.840 1.00 0.30 C ATOM 326 OG SER A 20 -5.793 -4.814 -1.789 1.00 0.42 O ATOM 0 H SER A 20 -3.584 -2.582 0.352 1.00 0.27 H new ATOM 0 HA SER A 20 -4.148 -5.419 0.359 1.00 0.27 H new ATOM 0 HB2 SER A 20 -5.869 -3.746 -0.018 1.00 0.30 H new ATOM 0 HB3 SER A 20 -4.951 -2.987 -1.304 1.00 0.30 H new ATOM 0 HG SER A 20 -6.614 -4.401 -2.129 1.00 0.42 H new ATOM 332 N ALA A 21 -2.295 -4.226 -2.078 1.00 0.30 N ATOM 333 CA ALA A 21 -1.387 -4.640 -3.169 1.00 0.32 C ATOM 334 C ALA A 21 -0.275 -5.505 -2.601 1.00 0.30 C ATOM 335 O ALA A 21 0.044 -6.559 -3.116 1.00 0.30 O ATOM 336 CB ALA A 21 -0.819 -3.339 -3.722 1.00 0.39 C ATOM 0 H ALA A 21 -2.293 -3.227 -1.871 1.00 0.30 H new ATOM 0 HA ALA A 21 -1.892 -5.221 -3.940 1.00 0.32 H new ATOM 0 HB1 ALA A 21 -0.132 -3.560 -4.539 1.00 0.39 H new ATOM 0 HB2 ALA A 21 -1.633 -2.714 -4.091 1.00 0.39 H new ATOM 0 HB3 ALA A 21 -0.285 -2.810 -2.932 1.00 0.39 H new ATOM 342 N VAL A 22 0.297 -5.067 -1.522 1.00 0.30 N ATOM 343 CA VAL A 22 1.382 -5.844 -0.873 1.00 0.31 C ATOM 344 C VAL A 22 0.810 -7.121 -0.272 1.00 0.26 C ATOM 345 O VAL A 22 1.387 -8.183 -0.379 1.00 0.26 O ATOM 346 CB VAL A 22 1.895 -4.895 0.191 1.00 0.36 C ATOM 347 CG1 VAL A 22 1.518 -5.392 1.593 1.00 0.37 C ATOM 348 CG2 VAL A 22 3.409 -4.801 0.063 1.00 0.43 C ATOM 0 H VAL A 22 0.057 -4.193 -1.055 1.00 0.30 H new ATOM 0 HA VAL A 22 2.172 -6.164 -1.552 1.00 0.31 H new ATOM 0 HB VAL A 22 1.442 -3.914 0.050 1.00 0.36 H new ATOM 0 HG11 VAL A 22 1.897 -4.695 2.340 1.00 0.37 H new ATOM 0 HG12 VAL A 22 0.433 -5.459 1.676 1.00 0.37 H new ATOM 0 HG13 VAL A 22 1.956 -6.376 1.760 1.00 0.37 H new ATOM 0 HG21 VAL A 22 3.797 -4.121 0.822 1.00 0.43 H new ATOM 0 HG22 VAL A 22 3.848 -5.789 0.202 1.00 0.43 H new ATOM 0 HG23 VAL A 22 3.668 -4.425 -0.927 1.00 0.43 H new ATOM 358 N GLY A 23 -0.346 -7.025 0.325 1.00 0.24 N ATOM 359 CA GLY A 23 -0.994 -8.239 0.901 1.00 0.22 C ATOM 360 C GLY A 23 -1.182 -9.246 -0.232 1.00 0.19 C ATOM 361 O GLY A 23 -1.259 -10.430 -0.024 1.00 0.19 O ATOM 0 H GLY A 23 -0.871 -6.158 0.439 1.00 0.24 H new ATOM 0 HA2 GLY A 23 -0.376 -8.664 1.692 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.954 -7.984 1.349 1.00 0.22 H new ATOM 365 N SER A 24 -1.216 -8.768 -1.442 1.00 0.20 N ATOM 366 CA SER A 24 -1.365 -9.682 -2.613 1.00 0.19 C ATOM 367 C SER A 24 0.017 -9.982 -3.213 1.00 0.19 C ATOM 368 O SER A 24 0.233 -11.006 -3.827 1.00 0.18 O ATOM 369 CB SER A 24 -2.232 -8.908 -3.612 1.00 0.26 C ATOM 370 OG SER A 24 -3.417 -8.452 -2.964 1.00 0.27 O ATOM 0 H SER A 24 -1.147 -7.777 -1.675 1.00 0.20 H new ATOM 0 HA SER A 24 -1.815 -10.638 -2.345 1.00 0.19 H new ATOM 0 HB2 SER A 24 -1.675 -8.061 -4.012 1.00 0.26 H new ATOM 0 HB3 SER A 24 -2.490 -9.547 -4.456 1.00 0.26 H new ATOM 0 HG SER A 24 -3.322 -7.503 -2.738 1.00 0.27 H new ATOM 376 N ALA A 25 0.959 -9.105 -3.013 1.00 0.24 N ATOM 377 CA ALA A 25 2.336 -9.326 -3.557 1.00 0.29 C ATOM 378 C ALA A 25 3.199 -10.067 -2.533 1.00 0.30 C ATOM 379 O ALA A 25 4.178 -10.700 -2.869 1.00 0.35 O ATOM 380 CB ALA A 25 2.887 -7.922 -3.817 1.00 0.39 C ATOM 0 H ALA A 25 0.838 -8.236 -2.492 1.00 0.24 H new ATOM 0 HA ALA A 25 2.332 -9.935 -4.461 1.00 0.29 H new ATOM 0 HB1 ALA A 25 3.898 -7.996 -4.219 1.00 0.39 H new ATOM 0 HB2 ALA A 25 2.248 -7.408 -4.535 1.00 0.39 H new ATOM 0 HB3 ALA A 25 2.908 -7.361 -2.883 1.00 0.39 H new ATOM 386 N LEU A 26 2.826 -9.993 -1.288 1.00 0.28 N ATOM 387 CA LEU A 26 3.592 -10.683 -0.215 1.00 0.34 C ATOM 388 C LEU A 26 2.825 -11.928 0.234 1.00 0.31 C ATOM 389 O LEU A 26 3.395 -12.981 0.444 1.00 0.36 O ATOM 390 CB LEU A 26 3.672 -9.654 0.918 1.00 0.42 C ATOM 391 CG LEU A 26 4.895 -9.945 1.791 1.00 0.60 C ATOM 392 CD1 LEU A 26 5.487 -8.631 2.298 1.00 0.74 C ATOM 393 CD2 LEU A 26 4.477 -10.801 2.987 1.00 0.77 C ATOM 0 H LEU A 26 2.009 -9.475 -0.963 1.00 0.28 H new ATOM 0 HA LEU A 26 4.581 -11.012 -0.535 1.00 0.34 H new ATOM 0 HB2 LEU A 26 3.739 -8.648 0.505 1.00 0.42 H new ATOM 0 HB3 LEU A 26 2.765 -9.691 1.521 1.00 0.42 H new ATOM 0 HG LEU A 26 5.640 -10.478 1.200 1.00 0.60 H new ATOM 0 HD11 LEU A 26 6.358 -8.840 2.919 1.00 0.74 H new ATOM 0 HD12 LEU A 26 5.786 -8.015 1.450 1.00 0.74 H new ATOM 0 HD13 LEU A 26 4.740 -8.099 2.887 1.00 0.74 H new ATOM 0 HD21 LEU A 26 5.348 -11.008 3.608 1.00 0.77 H new ATOM 0 HD22 LEU A 26 3.731 -10.266 3.575 1.00 0.77 H new ATOM 0 HD23 LEU A 26 4.053 -11.740 2.632 1.00 0.77 H new ATOM 405 N SER A 27 1.529 -11.806 0.374 1.00 0.26 N ATOM 406 CA SER A 27 0.700 -12.969 0.808 1.00 0.28 C ATOM 407 C SER A 27 0.271 -13.820 -0.395 1.00 0.23 C ATOM 408 O SER A 27 0.035 -15.003 -0.263 1.00 0.31 O ATOM 409 CB SER A 27 -0.513 -12.332 1.471 1.00 0.29 C ATOM 410 OG SER A 27 -0.834 -13.038 2.664 1.00 0.43 O ATOM 0 H SER A 27 1.008 -10.946 0.205 1.00 0.26 H new ATOM 0 HA SER A 27 1.243 -13.639 1.474 1.00 0.28 H new ATOM 0 HB2 SER A 27 -0.307 -11.286 1.700 1.00 0.29 H new ATOM 0 HB3 SER A 27 -1.363 -12.347 0.788 1.00 0.29 H new ATOM 0 HG SER A 27 -1.614 -12.624 3.089 1.00 0.43 H new ATOM 416 N SER A 28 0.159 -13.236 -1.566 1.00 0.16 N ATOM 417 CA SER A 28 -0.261 -14.040 -2.753 1.00 0.17 C ATOM 418 C SER A 28 0.930 -14.263 -3.689 1.00 0.16 C ATOM 419 O SER A 28 1.287 -15.384 -3.992 1.00 0.24 O ATOM 420 CB SER A 28 -1.348 -13.205 -3.429 1.00 0.21 C ATOM 421 OG SER A 28 -2.380 -14.066 -3.921 1.00 0.35 O ATOM 0 H SER A 28 0.339 -12.248 -1.747 1.00 0.16 H new ATOM 0 HA SER A 28 -0.628 -15.030 -2.480 1.00 0.17 H new ATOM 0 HB2 SER A 28 -1.765 -12.490 -2.720 1.00 0.21 H new ATOM 0 HB3 SER A 28 -0.920 -12.628 -4.249 1.00 0.21 H new ATOM 0 HG SER A 28 -2.040 -14.983 -3.980 1.00 0.35 H new ATOM 427 N SER A 29 1.560 -13.208 -4.137 1.00 0.19 N ATOM 428 CA SER A 29 2.741 -13.363 -5.048 1.00 0.25 C ATOM 429 C SER A 29 4.031 -13.543 -4.229 1.00 0.32 C ATOM 430 O SER A 29 5.064 -12.990 -4.556 1.00 0.45 O ATOM 431 CB SER A 29 2.800 -12.065 -5.862 1.00 0.36 C ATOM 432 OG SER A 29 1.510 -11.771 -6.394 1.00 0.43 O ATOM 0 H SER A 29 1.310 -12.245 -3.913 1.00 0.19 H new ATOM 0 HA SER A 29 2.647 -14.240 -5.689 1.00 0.25 H new ATOM 0 HB2 SER A 29 3.139 -11.244 -5.231 1.00 0.36 H new ATOM 0 HB3 SER A 29 3.523 -12.165 -6.671 1.00 0.36 H new ATOM 0 HG SER A 29 0.952 -11.368 -5.696 1.00 0.43 H new ATOM 438 N GLY A 30 3.978 -14.317 -3.169 1.00 0.37 N ATOM 439 CA GLY A 30 5.199 -14.534 -2.331 1.00 0.49 C ATOM 440 C GLY A 30 4.954 -15.678 -1.343 1.00 0.49 C ATOM 441 O GLY A 30 5.445 -16.773 -1.521 1.00 0.58 O ATOM 0 H GLY A 30 3.142 -14.807 -2.850 1.00 0.37 H new ATOM 0 HA2 GLY A 30 6.052 -14.768 -2.968 1.00 0.49 H new ATOM 0 HA3 GLY A 30 5.447 -13.621 -1.790 1.00 0.49 H new ATOM 445 N GLY A 31 4.195 -15.432 -0.304 1.00 0.46 N ATOM 446 CA GLY A 31 3.916 -16.510 0.698 1.00 0.53 C ATOM 447 C GLY A 31 2.436 -16.891 0.645 1.00 0.49 C ATOM 448 O GLY A 31 1.672 -16.555 1.529 1.00 0.54 O ATOM 0 H GLY A 31 3.756 -14.533 -0.105 1.00 0.46 H new ATOM 0 HA2 GLY A 31 4.534 -17.383 0.489 1.00 0.53 H new ATOM 0 HA3 GLY A 31 4.178 -16.166 1.699 1.00 0.53 H new ATOM 452 N GLN A 32 2.025 -17.584 -0.390 1.00 0.45 N ATOM 453 CA GLN A 32 0.585 -17.981 -0.506 1.00 0.48 C ATOM 454 C GLN A 32 0.373 -19.433 -0.044 1.00 0.59 C ATOM 455 O GLN A 32 -0.409 -19.697 0.851 1.00 0.68 O ATOM 456 CB GLN A 32 0.250 -17.835 -1.994 1.00 0.41 C ATOM 457 CG GLN A 32 -1.269 -17.900 -2.180 1.00 0.48 C ATOM 458 CD GLN A 32 -1.625 -17.603 -3.636 1.00 0.46 C ATOM 459 OE1 GLN A 32 -1.741 -16.457 -4.026 1.00 0.44 O ATOM 460 NE2 GLN A 32 -1.808 -18.590 -4.463 1.00 0.54 N ATOM 0 H GLN A 32 2.622 -17.891 -1.158 1.00 0.45 H new ATOM 0 HA GLN A 32 -0.056 -17.363 0.123 1.00 0.48 H new ATOM 0 HB2 GLN A 32 0.634 -16.888 -2.374 1.00 0.41 H new ATOM 0 HB3 GLN A 32 0.732 -18.627 -2.567 1.00 0.41 H new ATOM 0 HG2 GLN A 32 -1.637 -18.887 -1.900 1.00 0.48 H new ATOM 0 HG3 GLN A 32 -1.756 -17.180 -1.523 1.00 0.48 H new ATOM 0 HE21 GLN A 32 -1.711 -19.552 -4.138 1.00 0.54 H new ATOM 0 HE22 GLN A 32 -2.048 -18.402 -5.436 1.00 0.54 H new ATOM 469 N GLU A 33 1.052 -20.372 -0.654 1.00 0.62 N ATOM 470 CA GLU A 33 0.889 -21.806 -0.261 1.00 0.75 C ATOM 471 C GLU A 33 2.228 -22.390 0.211 1.00 0.81 C ATOM 472 O GLU A 33 2.226 -23.081 1.217 1.00 0.91 O ATOM 473 CB GLU A 33 0.410 -22.511 -1.535 1.00 0.76 C ATOM 474 CG GLU A 33 -1.120 -22.417 -1.635 1.00 0.80 C ATOM 475 CD GLU A 33 -1.535 -22.228 -3.095 1.00 0.77 C ATOM 476 OE1 GLU A 33 -1.533 -21.095 -3.551 1.00 0.69 O ATOM 477 OE2 GLU A 33 -1.854 -23.218 -3.733 1.00 0.92 O ATOM 478 OXT GLU A 33 3.232 -22.134 -0.438 1.00 0.83 O ATOM 0 H GLU A 33 1.715 -20.206 -1.411 1.00 0.62 H new ATOM 0 HA GLU A 33 0.188 -21.930 0.564 1.00 0.75 H new ATOM 0 HB2 GLU A 33 0.870 -22.053 -2.411 1.00 0.76 H new ATOM 0 HB3 GLU A 33 0.720 -23.556 -1.522 1.00 0.76 H new ATOM 0 HG2 GLU A 33 -1.576 -23.322 -1.232 1.00 0.80 H new ATOM 0 HG3 GLU A 33 -1.482 -21.583 -1.034 1.00 0.80 H new TER 485 GLU A 33