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 64:sc= 1.25 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.583 K(o=1.8,f=-8.4!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 167:sc= 0.409 (180deg=-0.0129) USER MOD Set 2.2: A 17 THR OG1 : rot -160:sc= 0.651 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.143 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -44:sc= 1.03 USER MOD Single : A 29 SER OG : rot -42:sc= 0.521 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.200 16.922 -3.927 1.00 0.66 N ATOM 2 CA GLY A 1 0.517 17.252 -2.654 1.00 0.49 C ATOM 3 C GLY A 1 -0.288 18.288 -1.861 1.00 0.46 C ATOM 4 O GLY A 1 -1.390 18.636 -2.237 1.00 0.54 O ATOM 0 H1 GLY A 1 -0.304 15.891 -4.010 1.00 0.66 H new ATOM 0 H2 GLY A 1 -1.141 17.365 -3.921 1.00 0.66 H new ATOM 0 H3 GLY A 1 0.346 17.281 -4.736 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.654 16.350 -2.058 1.00 0.49 H new ATOM 0 HA3 GLY A 1 1.511 17.641 -2.875 1.00 0.49 H new ATOM 10 N PHE A 2 0.258 18.794 -0.782 1.00 0.39 N ATOM 11 CA PHE A 2 -0.459 19.813 0.020 1.00 0.40 C ATOM 12 C PHE A 2 0.569 20.598 0.816 1.00 0.37 C ATOM 13 O PHE A 2 0.679 21.800 0.681 1.00 0.44 O ATOM 14 CB PHE A 2 -1.386 19.040 0.968 1.00 0.38 C ATOM 15 CG PHE A 2 -2.339 19.992 1.666 1.00 0.46 C ATOM 16 CD1 PHE A 2 -2.286 21.376 1.422 1.00 0.53 C ATOM 17 CD2 PHE A 2 -3.277 19.481 2.564 1.00 0.50 C ATOM 18 CE1 PHE A 2 -3.174 22.236 2.078 1.00 0.61 C ATOM 19 CE2 PHE A 2 -4.166 20.342 3.220 1.00 0.60 C ATOM 20 CZ PHE A 2 -4.115 21.719 2.977 1.00 0.64 C ATOM 0 H PHE A 2 1.179 18.537 -0.426 1.00 0.39 H new ATOM 0 HA PHE A 2 -1.031 20.506 -0.597 1.00 0.40 H new ATOM 0 HB2 PHE A 2 -1.951 18.295 0.408 1.00 0.38 H new ATOM 0 HB3 PHE A 2 -0.794 18.501 1.707 1.00 0.38 H new ATOM 0 HD1 PHE A 2 -1.560 21.775 0.729 1.00 0.53 H new ATOM 0 HD2 PHE A 2 -3.318 18.419 2.754 1.00 0.50 H new ATOM 0 HE1 PHE A 2 -3.134 23.299 1.891 1.00 0.61 H new ATOM 0 HE2 PHE A 2 -4.891 19.943 3.914 1.00 0.60 H new ATOM 0 HZ PHE A 2 -4.801 22.383 3.482 1.00 0.64 H new ATOM 30 N PHE A 3 1.312 19.930 1.665 1.00 0.30 N ATOM 31 CA PHE A 3 2.299 20.663 2.470 1.00 0.31 C ATOM 32 C PHE A 3 3.557 19.837 2.765 1.00 0.26 C ATOM 33 O PHE A 3 4.650 20.368 2.781 1.00 0.30 O ATOM 34 CB PHE A 3 1.544 20.969 3.749 1.00 0.36 C ATOM 35 CG PHE A 3 0.979 19.717 4.347 1.00 0.32 C ATOM 36 CD1 PHE A 3 -0.244 19.239 3.893 1.00 0.33 C ATOM 37 CD2 PHE A 3 1.676 19.036 5.339 1.00 0.32 C ATOM 38 CE1 PHE A 3 -0.780 18.075 4.423 1.00 0.31 C ATOM 39 CE2 PHE A 3 1.145 17.867 5.875 1.00 0.31 C ATOM 40 CZ PHE A 3 -0.088 17.384 5.412 1.00 0.29 C ATOM 0 H PHE A 3 1.269 18.923 1.824 1.00 0.30 H new ATOM 0 HA PHE A 3 2.669 21.548 1.953 1.00 0.31 H new ATOM 0 HB2 PHE A 3 2.211 21.450 4.464 1.00 0.36 H new ATOM 0 HB3 PHE A 3 0.739 21.674 3.541 1.00 0.36 H new ATOM 0 HD1 PHE A 3 -0.779 19.776 3.124 1.00 0.33 H new ATOM 0 HD2 PHE A 3 2.625 19.413 5.692 1.00 0.32 H new ATOM 0 HE1 PHE A 3 -1.731 17.706 4.069 1.00 0.31 H new ATOM 0 HE2 PHE A 3 1.681 17.333 6.646 1.00 0.31 H new ATOM 0 HZ PHE A 3 -0.500 16.475 5.824 1.00 0.29 H new ATOM 50 N ALA A 4 3.422 18.559 3.040 1.00 0.22 N ATOM 51 CA ALA A 4 4.632 17.753 3.380 1.00 0.22 C ATOM 52 C ALA A 4 4.320 16.258 3.490 1.00 0.21 C ATOM 53 O ALA A 4 4.923 15.434 2.830 1.00 0.27 O ATOM 54 CB ALA A 4 5.022 18.290 4.752 1.00 0.30 C ATOM 0 H ALA A 4 2.539 18.049 3.043 1.00 0.22 H new ATOM 0 HA ALA A 4 5.407 17.839 2.619 1.00 0.22 H new ATOM 0 HB1 ALA A 4 5.909 17.767 5.109 1.00 0.30 H new ATOM 0 HB2 ALA A 4 5.235 19.356 4.678 1.00 0.30 H new ATOM 0 HB3 ALA A 4 4.201 18.131 5.452 1.00 0.30 H new ATOM 60 N LEU A 5 3.388 15.907 4.331 1.00 0.21 N ATOM 61 CA LEU A 5 3.032 14.483 4.515 1.00 0.22 C ATOM 62 C LEU A 5 1.698 14.190 3.846 1.00 0.18 C ATOM 63 O LEU A 5 1.248 13.072 3.868 1.00 0.20 O ATOM 64 CB LEU A 5 2.940 14.282 6.029 1.00 0.27 C ATOM 65 CG LEU A 5 1.622 14.863 6.543 1.00 0.27 C ATOM 66 CD1 LEU A 5 0.582 13.748 6.670 1.00 0.27 C ATOM 67 CD2 LEU A 5 1.853 15.489 7.916 1.00 0.36 C ATOM 0 H LEU A 5 2.853 16.560 4.904 1.00 0.21 H new ATOM 0 HA LEU A 5 3.765 13.811 4.068 1.00 0.22 H new ATOM 0 HB2 LEU A 5 3.000 13.221 6.270 1.00 0.27 H new ATOM 0 HB3 LEU A 5 3.781 14.769 6.523 1.00 0.27 H new ATOM 0 HG LEU A 5 1.262 15.618 5.844 1.00 0.27 H new ATOM 0 HD11 LEU A 5 -0.356 14.165 7.036 1.00 0.27 H new ATOM 0 HD12 LEU A 5 0.419 13.290 5.695 1.00 0.27 H new ATOM 0 HD13 LEU A 5 0.941 12.993 7.370 1.00 0.27 H new ATOM 0 HD21 LEU A 5 0.917 15.905 8.288 1.00 0.36 H new ATOM 0 HD22 LEU A 5 2.212 14.727 8.608 1.00 0.36 H new ATOM 0 HD23 LEU A 5 2.596 16.283 7.834 1.00 0.36 H new ATOM 79 N ILE A 6 1.057 15.179 3.252 1.00 0.16 N ATOM 80 CA ILE A 6 -0.255 14.912 2.570 1.00 0.19 C ATOM 81 C ILE A 6 -0.283 13.520 1.874 1.00 0.19 C ATOM 82 O ILE A 6 -1.276 12.825 1.988 1.00 0.22 O ATOM 83 CB ILE A 6 -0.445 16.066 1.570 1.00 0.26 C ATOM 84 CG1 ILE A 6 -1.512 15.687 0.525 1.00 0.32 C ATOM 85 CG2 ILE A 6 0.880 16.429 0.885 1.00 0.27 C ATOM 86 CD1 ILE A 6 -0.911 14.838 -0.605 1.00 0.34 C ATOM 0 H ILE A 6 1.382 16.145 3.211 1.00 0.16 H new ATOM 0 HA ILE A 6 -1.073 14.875 3.289 1.00 0.19 H new ATOM 0 HB ILE A 6 -0.785 16.944 2.119 1.00 0.26 H new ATOM 0 HG12 ILE A 6 -2.317 15.134 1.009 1.00 0.32 H new ATOM 0 HG13 ILE A 6 -1.953 16.592 0.107 1.00 0.32 H new ATOM 0 HG21 ILE A 6 0.715 17.247 0.184 1.00 0.27 H new ATOM 0 HG22 ILE A 6 1.606 16.737 1.637 1.00 0.27 H new ATOM 0 HG23 ILE A 6 1.261 15.561 0.347 1.00 0.27 H new ATOM 0 HD11 ILE A 6 -1.690 14.587 -1.325 1.00 0.34 H new ATOM 0 HD12 ILE A 6 -0.123 15.402 -1.104 1.00 0.34 H new ATOM 0 HD13 ILE A 6 -0.493 13.921 -0.189 1.00 0.34 H new ATOM 98 N PRO A 7 0.796 13.117 1.197 1.00 0.22 N ATOM 99 CA PRO A 7 0.801 11.774 0.546 1.00 0.28 C ATOM 100 C PRO A 7 0.773 10.650 1.605 1.00 0.28 C ATOM 101 O PRO A 7 0.444 9.521 1.304 1.00 0.34 O ATOM 102 CB PRO A 7 2.105 11.758 -0.251 1.00 0.33 C ATOM 103 CG PRO A 7 2.982 12.743 0.444 1.00 0.29 C ATOM 104 CD PRO A 7 2.074 13.822 0.962 1.00 0.23 C ATOM 0 HA PRO A 7 -0.072 11.604 -0.084 1.00 0.28 H new ATOM 0 HB2 PRO A 7 2.553 10.764 -0.258 1.00 0.33 H new ATOM 0 HB3 PRO A 7 1.938 12.040 -1.291 1.00 0.33 H new ATOM 0 HG2 PRO A 7 3.529 12.270 1.260 1.00 0.29 H new ATOM 0 HG3 PRO A 7 3.724 13.154 -0.240 1.00 0.29 H new ATOM 0 HD2 PRO A 7 2.461 14.266 1.879 1.00 0.23 H new ATOM 0 HD3 PRO A 7 1.959 14.630 0.240 1.00 0.23 H new ATOM 112 N LYS A 8 1.089 10.953 2.847 1.00 0.25 N ATOM 113 CA LYS A 8 1.043 9.902 3.914 1.00 0.28 C ATOM 114 C LYS A 8 -0.265 10.027 4.696 1.00 0.24 C ATOM 115 O LYS A 8 -0.750 9.068 5.265 1.00 0.26 O ATOM 116 CB LYS A 8 2.227 10.188 4.835 1.00 0.32 C ATOM 117 CG LYS A 8 3.440 9.361 4.399 1.00 0.41 C ATOM 118 CD LYS A 8 4.074 9.996 3.157 1.00 0.46 C ATOM 119 CE LYS A 8 3.560 9.288 1.902 1.00 0.50 C ATOM 120 NZ LYS A 8 4.611 8.283 1.567 1.00 0.60 N ATOM 0 H LYS A 8 1.375 11.879 3.164 1.00 0.25 H new ATOM 0 HA LYS A 8 1.094 8.896 3.497 1.00 0.28 H new ATOM 0 HB2 LYS A 8 2.471 11.250 4.808 1.00 0.32 H new ATOM 0 HB3 LYS A 8 1.964 9.948 5.865 1.00 0.32 H new ATOM 0 HG2 LYS A 8 4.169 9.312 5.208 1.00 0.41 H new ATOM 0 HG3 LYS A 8 3.136 8.337 4.182 1.00 0.41 H new ATOM 0 HD2 LYS A 8 3.830 11.058 3.114 1.00 0.46 H new ATOM 0 HD3 LYS A 8 5.160 9.920 3.211 1.00 0.46 H new ATOM 0 HE2 LYS A 8 2.599 8.808 2.086 1.00 0.50 H new ATOM 0 HE3 LYS A 8 3.413 9.993 1.084 1.00 0.50 H new ATOM 0 HZ1 LYS A 8 4.329 7.757 0.715 1.00 0.60 H new ATOM 0 HZ2 LYS A 8 5.513 8.770 1.391 1.00 0.60 H new ATOM 0 HZ3 LYS A 8 4.724 7.621 2.361 1.00 0.60 H new ATOM 134 N ILE A 9 -0.857 11.199 4.705 1.00 0.21 N ATOM 135 CA ILE A 9 -2.148 11.378 5.426 1.00 0.20 C ATOM 136 C ILE A 9 -3.192 10.498 4.761 1.00 0.18 C ATOM 137 O ILE A 9 -4.091 9.989 5.402 1.00 0.20 O ATOM 138 CB ILE A 9 -2.487 12.873 5.314 1.00 0.22 C ATOM 139 CG1 ILE A 9 -3.092 13.361 6.636 1.00 0.29 C ATOM 140 CG2 ILE A 9 -3.487 13.128 4.178 1.00 0.23 C ATOM 141 CD1 ILE A 9 -4.198 12.402 7.084 1.00 0.33 C ATOM 0 H ILE A 9 -0.499 12.035 4.243 1.00 0.21 H new ATOM 0 HA ILE A 9 -2.104 11.090 6.476 1.00 0.20 H new ATOM 0 HB ILE A 9 -1.568 13.417 5.097 1.00 0.22 H new ATOM 0 HG12 ILE A 9 -2.318 13.421 7.401 1.00 0.29 H new ATOM 0 HG13 ILE A 9 -3.497 14.366 6.513 1.00 0.29 H new ATOM 0 HG21 ILE A 9 -3.709 14.194 4.121 1.00 0.23 H new ATOM 0 HG22 ILE A 9 -3.057 12.796 3.233 1.00 0.23 H new ATOM 0 HG23 ILE A 9 -4.406 12.575 4.372 1.00 0.23 H new ATOM 0 HD11 ILE A 9 -4.625 12.753 8.024 1.00 0.33 H new ATOM 0 HD12 ILE A 9 -4.977 12.364 6.323 1.00 0.33 H new ATOM 0 HD13 ILE A 9 -3.780 11.405 7.225 1.00 0.33 H new ATOM 153 N ILE A 10 -3.045 10.257 3.484 1.00 0.17 N ATOM 154 CA ILE A 10 -4.001 9.354 2.821 1.00 0.17 C ATOM 155 C ILE A 10 -3.531 7.907 3.022 1.00 0.18 C ATOM 156 O ILE A 10 -3.967 7.015 2.338 1.00 0.19 O ATOM 157 CB ILE A 10 -4.039 9.733 1.331 1.00 0.20 C ATOM 158 CG1 ILE A 10 -2.634 9.633 0.712 1.00 0.25 C ATOM 159 CG2 ILE A 10 -4.560 11.167 1.186 1.00 0.26 C ATOM 160 CD1 ILE A 10 -2.645 10.234 -0.697 1.00 0.29 C ATOM 0 H ILE A 10 -2.313 10.644 2.889 1.00 0.17 H new ATOM 0 HA ILE A 10 -5.004 9.444 3.239 1.00 0.17 H new ATOM 0 HB ILE A 10 -4.701 9.042 0.809 1.00 0.20 H new ATOM 0 HG12 ILE A 10 -1.913 10.160 1.337 1.00 0.25 H new ATOM 0 HG13 ILE A 10 -2.318 8.591 0.670 1.00 0.25 H new ATOM 0 HG21 ILE A 10 -4.588 11.439 0.131 1.00 0.26 H new ATOM 0 HG22 ILE A 10 -5.564 11.233 1.605 1.00 0.26 H new ATOM 0 HG23 ILE A 10 -3.899 11.850 1.719 1.00 0.26 H new ATOM 0 HD11 ILE A 10 -1.648 10.161 -1.131 1.00 0.29 H new ATOM 0 HD12 ILE A 10 -3.353 9.688 -1.320 1.00 0.29 H new ATOM 0 HD13 ILE A 10 -2.942 11.281 -0.643 1.00 0.29 H new ATOM 172 N SER A 11 -2.662 7.657 3.981 1.00 0.17 N ATOM 173 CA SER A 11 -2.206 6.253 4.219 1.00 0.19 C ATOM 174 C SER A 11 -3.438 5.343 4.334 1.00 0.19 C ATOM 175 O SER A 11 -3.478 4.253 3.794 1.00 0.22 O ATOM 176 CB SER A 11 -1.417 6.289 5.530 1.00 0.20 C ATOM 177 OG SER A 11 -1.270 4.961 6.021 1.00 0.28 O ATOM 0 H SER A 11 -2.256 8.359 4.600 1.00 0.17 H new ATOM 0 HA SER A 11 -1.586 5.865 3.410 1.00 0.19 H new ATOM 0 HB2 SER A 11 -0.438 6.741 5.368 1.00 0.20 H new ATOM 0 HB3 SER A 11 -1.935 6.906 6.264 1.00 0.20 H new ATOM 0 HG SER A 11 -0.764 4.977 6.860 1.00 0.28 H new ATOM 183 N SER A 12 -4.461 5.813 5.000 1.00 0.17 N ATOM 184 CA SER A 12 -5.713 5.004 5.117 1.00 0.18 C ATOM 185 C SER A 12 -6.411 4.913 3.740 1.00 0.17 C ATOM 186 O SER A 12 -6.602 3.826 3.233 1.00 0.17 O ATOM 187 CB SER A 12 -6.571 5.744 6.149 1.00 0.22 C ATOM 188 OG SER A 12 -7.949 5.518 5.872 1.00 0.30 O ATOM 0 H SER A 12 -4.485 6.719 5.467 1.00 0.17 H new ATOM 0 HA SER A 12 -5.528 3.977 5.431 1.00 0.18 H new ATOM 0 HB2 SER A 12 -6.330 5.397 7.154 1.00 0.22 H new ATOM 0 HB3 SER A 12 -6.354 6.812 6.120 1.00 0.22 H new ATOM 0 HG SER A 12 -8.497 5.990 6.533 1.00 0.30 H new ATOM 194 N PRO A 13 -6.754 6.052 3.161 1.00 0.17 N ATOM 195 CA PRO A 13 -7.411 6.068 1.822 1.00 0.18 C ATOM 196 C PRO A 13 -6.393 5.944 0.665 1.00 0.18 C ATOM 197 O PRO A 13 -6.647 6.403 -0.432 1.00 0.25 O ATOM 198 CB PRO A 13 -8.090 7.433 1.785 1.00 0.22 C ATOM 199 CG PRO A 13 -7.303 8.302 2.717 1.00 0.22 C ATOM 200 CD PRO A 13 -6.582 7.407 3.695 1.00 0.19 C ATOM 0 HA PRO A 13 -8.094 5.228 1.691 1.00 0.18 H new ATOM 0 HB2 PRO A 13 -8.091 7.843 0.775 1.00 0.22 H new ATOM 0 HB3 PRO A 13 -9.131 7.361 2.101 1.00 0.22 H new ATOM 0 HG2 PRO A 13 -6.590 8.910 2.160 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -7.963 8.990 3.245 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.527 7.672 3.770 1.00 0.19 H new ATOM 0 HD3 PRO A 13 -7.004 7.494 4.696 1.00 0.19 H new ATOM 208 N LEU A 14 -5.250 5.339 0.886 1.00 0.16 N ATOM 209 CA LEU A 14 -4.235 5.222 -0.213 1.00 0.16 C ATOM 210 C LEU A 14 -3.265 4.060 0.054 1.00 0.15 C ATOM 211 O LEU A 14 -3.152 3.135 -0.732 1.00 0.18 O ATOM 212 CB LEU A 14 -3.484 6.558 -0.155 1.00 0.16 C ATOM 213 CG LEU A 14 -3.024 7.003 -1.540 1.00 0.24 C ATOM 214 CD1 LEU A 14 -1.988 6.021 -2.089 1.00 0.34 C ATOM 215 CD2 LEU A 14 -4.220 7.069 -2.491 1.00 0.36 C ATOM 0 H LEU A 14 -4.975 4.922 1.776 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.691 5.024 -1.183 1.00 0.16 H new ATOM 0 HB2 LEU A 14 -4.131 7.321 0.277 1.00 0.16 H new ATOM 0 HB3 LEU A 14 -2.620 6.462 0.503 1.00 0.16 H new ATOM 0 HG LEU A 14 -2.573 7.992 -1.459 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -1.666 6.347 -3.078 1.00 0.34 H new ATOM 0 HD12 LEU A 14 -1.128 5.987 -1.420 1.00 0.34 H new ATOM 0 HD13 LEU A 14 -2.431 5.028 -2.161 1.00 0.34 H new ATOM 0 HD21 LEU A 14 -3.883 7.387 -3.478 1.00 0.36 H new ATOM 0 HD22 LEU A 14 -4.681 6.084 -2.565 1.00 0.36 H new ATOM 0 HD23 LEU A 14 -4.950 7.783 -2.109 1.00 0.36 H new ATOM 227 N PHE A 15 -2.563 4.106 1.156 1.00 0.16 N ATOM 228 CA PHE A 15 -1.587 3.013 1.475 1.00 0.17 C ATOM 229 C PHE A 15 -2.294 1.674 1.626 1.00 0.16 C ATOM 230 O PHE A 15 -1.855 0.686 1.087 1.00 0.17 O ATOM 231 CB PHE A 15 -0.959 3.400 2.796 1.00 0.19 C ATOM 232 CG PHE A 15 0.500 3.728 2.592 1.00 0.24 C ATOM 233 CD1 PHE A 15 0.873 4.978 2.084 1.00 0.51 C ATOM 234 CD2 PHE A 15 1.479 2.780 2.906 1.00 0.47 C ATOM 235 CE1 PHE A 15 2.227 5.280 1.892 1.00 0.57 C ATOM 236 CE2 PHE A 15 2.833 3.081 2.714 1.00 0.51 C ATOM 237 CZ PHE A 15 3.207 4.331 2.207 1.00 0.40 C ATOM 0 H PHE A 15 -2.621 4.851 1.850 1.00 0.16 H new ATOM 0 HA PHE A 15 -0.852 2.903 0.678 1.00 0.17 H new ATOM 0 HB2 PHE A 15 -1.479 4.260 3.218 1.00 0.19 H new ATOM 0 HB3 PHE A 15 -1.061 2.583 3.511 1.00 0.19 H new ATOM 0 HD1 PHE A 15 0.117 5.709 1.840 1.00 0.51 H new ATOM 0 HD2 PHE A 15 1.191 1.815 3.297 1.00 0.47 H new ATOM 0 HE1 PHE A 15 2.515 6.245 1.501 1.00 0.57 H new ATOM 0 HE2 PHE A 15 3.589 2.349 2.957 1.00 0.51 H new ATOM 0 HZ PHE A 15 4.251 4.563 2.059 1.00 0.40 H new ATOM 247 N LYS A 16 -3.386 1.628 2.350 1.00 0.15 N ATOM 248 CA LYS A 16 -4.121 0.328 2.516 1.00 0.16 C ATOM 249 C LYS A 16 -4.357 -0.329 1.146 1.00 0.15 C ATOM 250 O LYS A 16 -4.547 -1.524 1.042 1.00 0.17 O ATOM 251 CB LYS A 16 -5.445 0.697 3.200 1.00 0.18 C ATOM 252 CG LYS A 16 -6.591 0.790 2.178 1.00 0.18 C ATOM 253 CD LYS A 16 -6.304 1.921 1.186 1.00 0.17 C ATOM 254 CE LYS A 16 -7.601 2.617 0.780 1.00 0.20 C ATOM 255 NZ LYS A 16 -7.376 3.026 -0.644 1.00 0.20 N ATOM 0 H LYS A 16 -3.800 2.426 2.831 1.00 0.15 H new ATOM 0 HA LYS A 16 -3.560 -0.395 3.108 1.00 0.16 H new ATOM 0 HB2 LYS A 16 -5.688 -0.050 3.956 1.00 0.18 H new ATOM 0 HB3 LYS A 16 -5.337 1.650 3.717 1.00 0.18 H new ATOM 0 HG2 LYS A 16 -6.695 -0.156 1.646 1.00 0.18 H new ATOM 0 HG3 LYS A 16 -7.535 0.973 2.691 1.00 0.18 H new ATOM 0 HD2 LYS A 16 -5.622 2.643 1.636 1.00 0.17 H new ATOM 0 HD3 LYS A 16 -5.807 1.521 0.302 1.00 0.17 H new ATOM 0 HE2 LYS A 16 -8.456 1.947 0.870 1.00 0.20 H new ATOM 0 HE3 LYS A 16 -7.804 3.480 1.414 1.00 0.20 H new ATOM 0 HZ1 LYS A 16 -8.281 3.310 -1.071 1.00 0.20 H new ATOM 0 HZ2 LYS A 16 -6.712 3.826 -0.675 1.00 0.20 H new ATOM 0 HZ3 LYS A 16 -6.979 2.226 -1.176 1.00 0.20 H new ATOM 269 N THR A 17 -4.312 0.447 0.093 1.00 0.15 N ATOM 270 CA THR A 17 -4.497 -0.106 -1.267 1.00 0.16 C ATOM 271 C THR A 17 -3.153 -0.647 -1.696 1.00 0.16 C ATOM 272 O THR A 17 -3.036 -1.773 -2.141 1.00 0.17 O ATOM 273 CB THR A 17 -4.935 1.076 -2.128 1.00 0.18 C ATOM 274 OG1 THR A 17 -6.343 1.266 -1.987 1.00 0.19 O ATOM 275 CG2 THR A 17 -4.580 0.788 -3.583 1.00 0.21 C ATOM 0 H THR A 17 -4.152 1.454 0.127 1.00 0.15 H new ATOM 0 HA THR A 17 -5.234 -0.906 -1.339 1.00 0.16 H new ATOM 0 HB THR A 17 -4.424 1.985 -1.809 1.00 0.18 H new ATOM 0 HG1 THR A 17 -6.680 1.787 -2.745 1.00 0.19 H new ATOM 0 HG21 THR A 17 -4.889 1.627 -4.206 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.503 0.646 -3.674 1.00 0.21 H new ATOM 0 HG23 THR A 17 -5.094 -0.116 -3.911 1.00 0.21 H new ATOM 283 N LEU A 18 -2.115 0.120 -1.466 1.00 0.17 N ATOM 284 CA LEU A 18 -0.759 -0.390 -1.757 1.00 0.18 C ATOM 285 C LEU A 18 -0.546 -1.573 -0.815 1.00 0.16 C ATOM 286 O LEU A 18 0.131 -2.534 -1.129 1.00 0.17 O ATOM 287 CB LEU A 18 0.201 0.759 -1.423 1.00 0.20 C ATOM 288 CG LEU A 18 1.630 0.377 -1.838 1.00 0.26 C ATOM 289 CD1 LEU A 18 2.227 -0.567 -0.793 1.00 0.31 C ATOM 290 CD2 LEU A 18 1.606 -0.329 -3.199 1.00 0.32 C ATOM 0 H LEU A 18 -2.157 1.068 -1.092 1.00 0.17 H new ATOM 0 HA LEU A 18 -0.607 -0.709 -2.788 1.00 0.18 H new ATOM 0 HB2 LEU A 18 -0.108 1.666 -1.942 1.00 0.20 H new ATOM 0 HB3 LEU A 18 0.168 0.975 -0.355 1.00 0.20 H new ATOM 0 HG LEU A 18 2.235 1.281 -1.910 1.00 0.26 H new ATOM 0 HD11 LEU A 18 3.241 -0.839 -1.086 1.00 0.31 H new ATOM 0 HD12 LEU A 18 2.250 -0.069 0.176 1.00 0.31 H new ATOM 0 HD13 LEU A 18 1.615 -1.467 -0.724 1.00 0.31 H new ATOM 0 HD21 LEU A 18 2.622 -0.597 -3.488 1.00 0.32 H new ATOM 0 HD22 LEU A 18 0.998 -1.231 -3.130 1.00 0.32 H new ATOM 0 HD23 LEU A 18 1.180 0.339 -3.948 1.00 0.32 H new ATOM 302 N LEU A 19 -1.183 -1.517 0.335 1.00 0.15 N ATOM 303 CA LEU A 19 -1.082 -2.639 1.301 1.00 0.15 C ATOM 304 C LEU A 19 -1.905 -3.797 0.760 1.00 0.14 C ATOM 305 O LEU A 19 -1.439 -4.914 0.696 1.00 0.14 O ATOM 306 CB LEU A 19 -1.667 -2.123 2.608 1.00 0.17 C ATOM 307 CG LEU A 19 -0.540 -1.718 3.562 1.00 0.23 C ATOM 308 CD1 LEU A 19 -0.699 -0.249 3.950 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.606 -2.580 4.822 1.00 0.33 C ATOM 0 H LEU A 19 -1.767 -0.737 0.638 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.059 -2.982 1.454 1.00 0.15 H new ATOM 0 HB2 LEU A 19 -2.315 -1.268 2.414 1.00 0.17 H new ATOM 0 HB3 LEU A 19 -2.285 -2.893 3.069 1.00 0.17 H new ATOM 0 HG LEU A 19 0.420 -1.863 3.067 1.00 0.23 H new ATOM 0 HD11 LEU A 19 0.104 0.037 4.629 1.00 0.35 H new ATOM 0 HD12 LEU A 19 -0.655 0.371 3.054 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -1.660 -0.105 4.444 1.00 0.35 H new ATOM 0 HD21 LEU A 19 0.196 -2.293 5.502 1.00 0.33 H new ATOM 0 HD22 LEU A 19 -1.568 -2.434 5.313 1.00 0.33 H new ATOM 0 HD23 LEU A 19 -0.493 -3.630 4.551 1.00 0.33 H new ATOM 321 N SER A 20 -3.113 -3.530 0.306 1.00 0.15 N ATOM 322 CA SER A 20 -3.912 -4.631 -0.302 1.00 0.15 C ATOM 323 C SER A 20 -3.093 -5.168 -1.476 1.00 0.15 C ATOM 324 O SER A 20 -3.039 -6.358 -1.733 1.00 0.15 O ATOM 325 CB SER A 20 -5.213 -3.986 -0.785 1.00 0.17 C ATOM 326 OG SER A 20 -6.236 -4.974 -0.844 1.00 0.49 O ATOM 0 H SER A 20 -3.565 -2.616 0.332 1.00 0.15 H new ATOM 0 HA SER A 20 -4.136 -5.450 0.382 1.00 0.15 H new ATOM 0 HB2 SER A 20 -5.506 -3.183 -0.109 1.00 0.17 H new ATOM 0 HB3 SER A 20 -5.067 -3.538 -1.768 1.00 0.17 H new ATOM 0 HG SER A 20 -7.071 -4.563 -1.151 1.00 0.49 H new ATOM 332 N ALA A 21 -2.404 -4.277 -2.158 1.00 0.15 N ATOM 333 CA ALA A 21 -1.541 -4.700 -3.281 1.00 0.16 C ATOM 334 C ALA A 21 -0.401 -5.548 -2.744 1.00 0.15 C ATOM 335 O ALA A 21 -0.112 -6.620 -3.238 1.00 0.17 O ATOM 336 CB ALA A 21 -1.010 -3.403 -3.882 1.00 0.20 C ATOM 0 H ALA A 21 -2.412 -3.274 -1.974 1.00 0.15 H new ATOM 0 HA ALA A 21 -2.072 -5.297 -4.023 1.00 0.16 H new ATOM 0 HB1 ALA A 21 -0.358 -3.633 -4.725 1.00 0.20 H new ATOM 0 HB2 ALA A 21 -1.845 -2.792 -4.225 1.00 0.20 H new ATOM 0 HB3 ALA A 21 -0.447 -2.856 -3.126 1.00 0.20 H new ATOM 342 N VAL A 22 0.224 -5.079 -1.707 1.00 0.15 N ATOM 343 CA VAL A 22 1.334 -5.844 -1.086 1.00 0.15 C ATOM 344 C VAL A 22 0.782 -7.127 -0.479 1.00 0.13 C ATOM 345 O VAL A 22 1.365 -8.182 -0.597 1.00 0.14 O ATOM 346 CB VAL A 22 1.867 -4.893 -0.031 1.00 0.17 C ATOM 347 CG1 VAL A 22 1.539 -5.403 1.379 1.00 0.19 C ATOM 348 CG2 VAL A 22 3.375 -4.778 -0.204 1.00 0.20 C ATOM 0 H VAL A 22 0.011 -4.188 -1.258 1.00 0.15 H new ATOM 0 HA VAL A 22 2.115 -6.152 -1.781 1.00 0.15 H new ATOM 0 HB VAL A 22 1.397 -3.917 -0.152 1.00 0.17 H new ATOM 0 HG11 VAL A 22 1.931 -4.705 2.119 1.00 0.19 H new ATOM 0 HG12 VAL A 22 0.458 -5.485 1.494 1.00 0.19 H new ATOM 0 HG13 VAL A 22 1.995 -6.382 1.527 1.00 0.19 H new ATOM 0 HG21 VAL A 22 3.777 -4.097 0.547 1.00 0.20 H new ATOM 0 HG22 VAL A 22 3.831 -5.761 -0.084 1.00 0.20 H new ATOM 0 HG23 VAL A 22 3.599 -4.393 -1.199 1.00 0.20 H new ATOM 358 N GLY A 23 -0.373 -7.043 0.130 1.00 0.13 N ATOM 359 CA GLY A 23 -1.005 -8.265 0.703 1.00 0.14 C ATOM 360 C GLY A 23 -1.165 -9.277 -0.430 1.00 0.13 C ATOM 361 O GLY A 23 -1.221 -10.462 -0.218 1.00 0.15 O ATOM 0 H GLY A 23 -0.904 -6.181 0.254 1.00 0.13 H new ATOM 0 HA2 GLY A 23 -0.387 -8.678 1.500 1.00 0.14 H new ATOM 0 HA3 GLY A 23 -1.974 -8.025 1.142 1.00 0.14 H new ATOM 365 N SER A 24 -1.193 -8.805 -1.646 1.00 0.13 N ATOM 366 CA SER A 24 -1.309 -9.733 -2.812 1.00 0.15 C ATOM 367 C SER A 24 0.081 -9.972 -3.425 1.00 0.14 C ATOM 368 O SER A 24 0.347 -10.993 -4.016 1.00 0.16 O ATOM 369 CB SER A 24 -2.222 -9.016 -3.808 1.00 0.19 C ATOM 370 OG SER A 24 -2.481 -9.876 -4.913 1.00 0.38 O ATOM 0 H SER A 24 -1.141 -7.815 -1.885 1.00 0.13 H new ATOM 0 HA SER A 24 -1.710 -10.707 -2.531 1.00 0.15 H new ATOM 0 HB2 SER A 24 -3.157 -8.735 -3.324 1.00 0.19 H new ATOM 0 HB3 SER A 24 -1.752 -8.095 -4.152 1.00 0.19 H new ATOM 0 HG SER A 24 -3.067 -9.420 -5.552 1.00 0.38 H new ATOM 376 N ALA A 25 0.975 -9.045 -3.254 1.00 0.13 N ATOM 377 CA ALA A 25 2.359 -9.209 -3.806 1.00 0.15 C ATOM 378 C ALA A 25 3.231 -9.967 -2.802 1.00 0.14 C ATOM 379 O ALA A 25 4.232 -10.560 -3.149 1.00 0.17 O ATOM 380 CB ALA A 25 2.877 -7.783 -4.010 1.00 0.19 C ATOM 0 H ALA A 25 0.813 -8.171 -2.753 1.00 0.13 H new ATOM 0 HA ALA A 25 2.375 -9.778 -4.735 1.00 0.15 H new ATOM 0 HB1 ALA A 25 3.889 -7.818 -4.413 1.00 0.19 H new ATOM 0 HB2 ALA A 25 2.226 -7.256 -4.708 1.00 0.19 H new ATOM 0 HB3 ALA A 25 2.885 -7.259 -3.054 1.00 0.19 H new ATOM 386 N LEU A 26 2.840 -9.949 -1.562 1.00 0.12 N ATOM 387 CA LEU A 26 3.604 -10.661 -0.502 1.00 0.14 C ATOM 388 C LEU A 26 2.875 -11.953 -0.139 1.00 0.14 C ATOM 389 O LEU A 26 3.477 -12.994 0.031 1.00 0.20 O ATOM 390 CB LEU A 26 3.594 -9.687 0.683 1.00 0.16 C ATOM 391 CG LEU A 26 4.970 -9.651 1.362 1.00 0.22 C ATOM 392 CD1 LEU A 26 5.402 -11.068 1.746 1.00 0.30 C ATOM 393 CD2 LEU A 26 6.002 -9.050 0.405 1.00 0.29 C ATOM 0 H LEU A 26 2.007 -9.462 -1.231 1.00 0.12 H new ATOM 0 HA LEU A 26 4.616 -10.932 -0.804 1.00 0.14 H new ATOM 0 HB2 LEU A 26 3.326 -8.688 0.338 1.00 0.16 H new ATOM 0 HB3 LEU A 26 2.834 -9.990 1.404 1.00 0.16 H new ATOM 0 HG LEU A 26 4.904 -9.038 2.261 1.00 0.22 H new ATOM 0 HD11 LEU A 26 6.379 -11.033 2.227 1.00 0.30 H new ATOM 0 HD12 LEU A 26 4.674 -11.496 2.435 1.00 0.30 H new ATOM 0 HD13 LEU A 26 5.461 -11.686 0.850 1.00 0.30 H new ATOM 0 HD21 LEU A 26 6.978 -9.026 0.890 1.00 0.29 H new ATOM 0 HD22 LEU A 26 6.060 -9.659 -0.497 1.00 0.29 H new ATOM 0 HD23 LEU A 26 5.704 -8.036 0.139 1.00 0.29 H new ATOM 405 N SER A 27 1.575 -11.884 -0.023 1.00 0.12 N ATOM 406 CA SER A 27 0.778 -13.091 0.330 1.00 0.13 C ATOM 407 C SER A 27 0.374 -13.866 -0.929 1.00 0.13 C ATOM 408 O SER A 27 0.450 -15.076 -0.971 1.00 0.18 O ATOM 409 CB SER A 27 -0.453 -12.525 1.024 1.00 0.14 C ATOM 410 OG SER A 27 -0.776 -13.309 2.172 1.00 0.20 O ATOM 0 H SER A 27 1.028 -11.034 -0.159 1.00 0.12 H new ATOM 0 HA SER A 27 1.334 -13.791 0.954 1.00 0.13 H new ATOM 0 HB2 SER A 27 -0.270 -11.492 1.320 1.00 0.14 H new ATOM 0 HB3 SER A 27 -1.296 -12.514 0.333 1.00 0.14 H new ATOM 0 HG SER A 27 -0.716 -14.261 1.946 1.00 0.20 H new ATOM 416 N SER A 28 -0.049 -13.186 -1.965 1.00 0.12 N ATOM 417 CA SER A 28 -0.454 -13.921 -3.207 1.00 0.15 C ATOM 418 C SER A 28 0.781 -14.397 -3.987 1.00 0.17 C ATOM 419 O SER A 28 0.684 -15.234 -4.863 1.00 0.29 O ATOM 420 CB SER A 28 -1.290 -12.931 -4.015 1.00 0.16 C ATOM 421 OG SER A 28 -2.518 -13.549 -4.389 1.00 0.21 O ATOM 0 H SER A 28 -0.132 -12.170 -2.008 1.00 0.12 H new ATOM 0 HA SER A 28 -1.026 -14.821 -2.981 1.00 0.15 H new ATOM 0 HB2 SER A 28 -1.485 -12.035 -3.425 1.00 0.16 H new ATOM 0 HB3 SER A 28 -0.743 -12.615 -4.903 1.00 0.16 H new ATOM 0 HG SER A 28 -3.036 -13.761 -3.584 1.00 0.21 H new ATOM 427 N SER A 29 1.947 -13.891 -3.659 1.00 0.16 N ATOM 428 CA SER A 29 3.188 -14.342 -4.362 1.00 0.19 C ATOM 429 C SER A 29 4.160 -15.005 -3.368 1.00 0.21 C ATOM 430 O SER A 29 5.342 -15.115 -3.634 1.00 0.28 O ATOM 431 CB SER A 29 3.807 -13.072 -4.949 1.00 0.22 C ATOM 432 OG SER A 29 4.898 -13.428 -5.793 1.00 0.27 O ATOM 0 H SER A 29 2.091 -13.186 -2.936 1.00 0.16 H new ATOM 0 HA SER A 29 2.971 -15.081 -5.133 1.00 0.19 H new ATOM 0 HB2 SER A 29 3.059 -12.518 -5.516 1.00 0.22 H new ATOM 0 HB3 SER A 29 4.150 -12.417 -4.148 1.00 0.22 H new ATOM 0 HG SER A 29 5.425 -14.135 -5.366 1.00 0.27 H new ATOM 438 N GLY A 30 3.674 -15.445 -2.226 1.00 0.20 N ATOM 439 CA GLY A 30 4.578 -16.099 -1.223 1.00 0.25 C ATOM 440 C GLY A 30 3.884 -16.196 0.143 1.00 0.23 C ATOM 441 O GLY A 30 4.419 -15.766 1.146 1.00 0.29 O ATOM 0 H GLY A 30 2.695 -15.379 -1.948 1.00 0.20 H new ATOM 0 HA2 GLY A 30 4.854 -17.095 -1.569 1.00 0.25 H new ATOM 0 HA3 GLY A 30 5.501 -15.527 -1.129 1.00 0.25 H new ATOM 445 N GLY A 31 2.704 -16.765 0.188 1.00 0.21 N ATOM 446 CA GLY A 31 1.973 -16.897 1.491 1.00 0.23 C ATOM 447 C GLY A 31 0.494 -16.546 1.299 1.00 0.20 C ATOM 448 O GLY A 31 -0.001 -15.585 1.859 1.00 0.22 O ATOM 0 H GLY A 31 2.213 -17.145 -0.622 1.00 0.21 H new ATOM 0 HA2 GLY A 31 2.068 -17.915 1.869 1.00 0.23 H new ATOM 0 HA3 GLY A 31 2.418 -16.237 2.236 1.00 0.23 H new ATOM 452 N GLN A 32 -0.212 -17.313 0.507 1.00 0.21 N ATOM 453 CA GLN A 32 -1.663 -17.025 0.268 1.00 0.22 C ATOM 454 C GLN A 32 -2.499 -17.458 1.482 1.00 0.28 C ATOM 455 O GLN A 32 -3.315 -16.707 1.985 1.00 0.36 O ATOM 456 CB GLN A 32 -2.042 -17.857 -0.966 1.00 0.24 C ATOM 457 CG GLN A 32 -2.208 -16.943 -2.189 1.00 0.23 C ATOM 458 CD GLN A 32 -3.339 -15.930 -1.961 1.00 0.22 C ATOM 459 OE1 GLN A 32 -3.237 -14.791 -2.376 1.00 0.22 O ATOM 460 NE2 GLN A 32 -4.422 -16.287 -1.329 1.00 0.30 N ATOM 0 H GLN A 32 0.153 -18.128 0.014 1.00 0.21 H new ATOM 0 HA GLN A 32 -1.849 -15.962 0.115 1.00 0.22 H new ATOM 0 HB2 GLN A 32 -1.272 -18.603 -1.162 1.00 0.24 H new ATOM 0 HB3 GLN A 32 -2.969 -18.398 -0.778 1.00 0.24 H new ATOM 0 HG2 GLN A 32 -1.274 -16.415 -2.384 1.00 0.23 H new ATOM 0 HG3 GLN A 32 -2.425 -17.544 -3.072 1.00 0.23 H new ATOM 0 HE21 GLN A 32 -4.517 -17.240 -0.977 1.00 0.30 H new ATOM 0 HE22 GLN A 32 -5.175 -15.614 -1.186 1.00 0.30 H new ATOM 469 N GLU A 33 -2.295 -18.662 1.951 1.00 0.32 N ATOM 470 CA GLU A 33 -3.065 -19.161 3.132 1.00 0.40 C ATOM 471 C GLU A 33 -2.106 -19.611 4.248 1.00 0.41 C ATOM 472 O GLU A 33 -2.559 -19.729 5.376 1.00 0.50 O ATOM 473 CB GLU A 33 -3.869 -20.352 2.598 1.00 0.44 C ATOM 474 CG GLU A 33 -5.115 -19.848 1.852 1.00 0.52 C ATOM 475 CD GLU A 33 -4.799 -19.639 0.368 1.00 0.44 C ATOM 476 OE1 GLU A 33 -4.243 -20.539 -0.240 1.00 0.53 O ATOM 477 OE2 GLU A 33 -5.130 -18.581 -0.142 1.00 0.45 O ATOM 478 OXT GLU A 33 -0.937 -19.828 3.958 1.00 0.42 O ATOM 0 H GLU A 33 -1.624 -19.326 1.565 1.00 0.32 H new ATOM 0 HA GLU A 33 -3.706 -18.392 3.563 1.00 0.40 H new ATOM 0 HB2 GLU A 33 -3.250 -20.949 1.928 1.00 0.44 H new ATOM 0 HB3 GLU A 33 -4.165 -21.001 3.422 1.00 0.44 H new ATOM 0 HG2 GLU A 33 -5.927 -20.567 1.960 1.00 0.52 H new ATOM 0 HG3 GLU A 33 -5.457 -18.912 2.293 1.00 0.52 H new TER 485 GLU A 33